============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 6 1.040 142.094 27.507 -8.830 -99.200 -91.000 TRP6 6 1.020 142.676 25.412 -9.839 -99.200 -91.000 TYR 13 0.840 138.441 26.563 -5.198 -99.200 -91.000 TYR 16 0.840 143.546 24.111 -1.522 -99.200 -91.000 HIS 17 0.900 145.984 30.572 -4.756 -99.200 -91.000 TRP 21 1.040 146.658 24.492 -5.151 -99.200 -91.000 TRP6 21 1.020 144.474 25.064 -5.972 -99.200 -91.000 PHE 32 1.000 143.988 6.958 3.204 -99.200 -91.000 TRP 46 1.040 138.858 21.985 -3.973 -99.200 -91.000 TRP6 46 1.020 140.620 20.547 -3.213 -99.200 -91.000 TYR 56 0.840 134.478 10.602 4.718 -99.200 -91.000 PHE 60 1.000 132.584 7.931 6.482 -99.200 -91.000 HIS 61 0.900 136.724 13.852 13.314 -99.200 -91.000 PHE 63 1.000 132.323 4.184 12.066 -99.200 -91.000 HIS 88 0.900 126.089 9.202 -4.734 -99.200 -91.000 TYR 102 0.840 147.967 5.173 5.150 -99.200 -91.000 PHE 112 1.000 149.579 5.939 0.138 -99.200 -91.000 PHE 115 1.000 153.173 6.682 -4.932 -99.200 -91.000 TRP 117 1.040 158.443 13.837 -2.725 -99.200 -91.000 TRP6 117 1.020 158.583 15.952 -3.849 -99.200 -91.000 PHE 119 1.000 155.756 6.437 -10.850 -99.200 -91.000 HIS 122 0.900 164.007 10.880 -6.725 -99.200 -91.000 PHE 154 1.000 143.864 5.004 -2.326 -99.200 -91.000 PHE 156 1.000 135.050 5.705 -7.096 -99.200 -91.000 TYR 163 0.840 145.309 18.427 -12.978 -99.200 -91.000 PHE 165 1.000 149.550 13.424 -4.977 -99.200 -91.000 HIS 175 0.900 149.351 27.756 -7.942 -99.200 -91.000 TYR 182 0.840 155.097 30.990 -9.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7mA11 MET 1 HA -0.04 -0.04 0.14 -0.75 4.52 3.83 1p7mA11 MET 1 HB2 -0.04 -0.04 -0.06 -0.04 2.15 1.97 1p7mA11 MET 1 HB3 -0.04 0.05 -0.13 -0.04 2.03 1.86 1p7mA11 MET 1 HG2 -0.06 -0.05 0.02 -0.04 2.63 2.50 1p7mA11 MET 1 HG3 -0.09 -0.00 -0.11 -0.04 2.56 2.32 1p7mA11 MET 1 HE3 -0.07 -0.02 0.08 -0.04 2.10 2.05 1p7mA11 GLU 2 H -0.04 0.30 0.16 -0.55 8.60 8.47 1p7mA11 GLU 2 HA -0.03 0.12 0.90 -0.75 4.29 4.52 1p7mA11 GLU 2 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 1p7mA11 GLU 2 HB3 -0.05 0.10 0.09 -0.04 1.99 2.08 1p7mA11 GLU 2 HG2 -0.07 0.17 -0.01 -0.04 2.34 2.39 1p7mA11 GLU 2 HG3 -0.05 -0.05 0.09 -0.04 2.34 2.29 1p7mA11 ARG 3 H -0.04 0.13 0.14 -0.55 8.46 8.14 1p7mA11 ARG 3 HA -0.02 -0.04 0.61 -0.75 4.34 4.14 1p7mA11 ARG 3 HB2 -0.03 0.04 0.07 -0.04 1.90 1.93 1p7mA11 ARG 3 HB3 -0.04 -0.09 0.08 -0.04 1.80 1.71 1p7mA11 ARG 3 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 1p7mA11 ARG 3 HG3 -0.01 0.08 -0.05 -0.04 1.67 1.66 1p7mA11 ARG 3 HD2 0.02 0.05 -0.03 -0.04 3.22 3.22 1p7mA11 ARG 3 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 1p7mA11 CYS 4 H -0.15 0.07 0.13 -0.55 8.50 8.00 1p7mA11 CYS 4 HA -0.25 0.16 0.38 -0.75 4.58 4.11 1p7mA11 CYS 4 HB2 -0.57 0.03 0.13 -0.04 2.97 2.52 1p7mA11 CYS 4 HB3 -0.29 -0.14 -0.03 -0.04 2.97 2.46 1p7mA11 GLY 5 H -0.54 0.20 0.11 -0.55 8.43 7.66 1p7mA11 GLY 5 HA2 -0.21 0.16 0.38 -0.51 4.01 3.83 1p7mA11 GLY 5 HA3 -0.41 0.04 0.32 -0.51 4.01 3.45 1p7mA11 TRP 6 H -1.14 0.10 -0.17 -0.55 7.97 6.21 1p7mA11 TRP 6 HA -0.19 0.18 0.62 -0.75 4.62 4.47 1p7mA11 TRP 6 HB2 -1.03 0.01 0.10 -0.04 3.23 2.27 1p7mA11 TRP 6 HB3 -0.30 0.02 0.06 -0.04 3.23 2.97 1p7mA11 TRP 6 HD1 -0.46 0.03 -0.29 -0.04 7.22 6.46 1p7mA11 TRP 6 HE1 -1.10 0.04 -0.05 -0.04 10.20 9.05 1p7mA11 TRP 6 HE3 -0.04 -0.03 -0.01 -0.04 7.59 7.48 1p7mA11 TRP 6 HZ2 -0.89 0.06 -0.04 -0.04 7.44 6.54 1p7mA11 TRP 6 HZ3 0.14 0.02 -0.02 -0.04 7.13 7.23 1p7mA11 TRP 6 HH2 0.16 0.08 -0.04 -0.04 7.19 7.35 1p7mA11 VAL 7 H 0.01 0.19 -0.72 -0.55 8.24 7.17 1p7mA11 VAL 7 HA 0.13 0.09 0.48 -0.75 4.13 4.08 1p7mA11 VAL 7 HB -0.14 0.02 0.09 -0.04 2.12 2.05 1p7mA11 VAL 7 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1p7mA11 VAL 7 HG23 -0.33 -0.01 -0.13 -0.04 0.95 0.44 1p7mA11 SER 8 H -0.02 0.36 -0.12 -0.55 8.46 8.13 1p7mA11 SER 8 HA 0.04 0.09 0.42 -0.75 4.49 4.28 1p7mA11 SER 8 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 1p7mA11 SER 8 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 1p7mA11 GLN 9 H 0.08 -0.05 -1.40 -0.55 8.47 6.55 1p7mA11 GLN 9 HA 0.07 0.12 0.60 -0.75 4.36 4.39 1p7mA11 GLN 9 HB2 0.07 0.09 0.07 -0.04 2.15 2.34 1p7mA11 GLN 9 HB3 0.16 0.08 0.20 -0.04 2.02 2.41 1p7mA11 GLN 9 HG2 0.14 -0.00 0.07 -0.04 2.40 2.57 1p7mA11 GLN 9 HG3 0.08 0.04 0.04 -0.04 2.39 2.51 1p7mA11 GLN 9 HE21 0.15 -0.04 0.03 -0.04 6.97 7.07 1p7mA11 GLN 9 HE22 0.12 0.02 0.03 -0.04 7.69 7.82 1p7mA11 ASP 10 H 0.23 0.02 0.14 -0.55 8.40 8.24 1p7mA11 ASP 10 HA 0.13 0.13 0.58 -0.75 4.63 4.71 1p7mA11 ASP 10 HB2 0.28 -0.08 0.18 -0.04 2.71 3.04 1p7mA11 ASP 10 HB3 0.16 0.03 0.04 -0.04 2.70 2.89 1p7mA11 PRO 11 HA 0.13 0.14 0.37 -0.51 4.44 4.57 1p7mA11 PRO 11 HB2 0.07 -0.10 0.19 -0.04 2.28 2.40 1p7mA11 PRO 11 HB3 0.08 0.11 0.15 -0.04 2.02 2.31 1p7mA11 PRO 11 HG2 0.06 0.01 0.03 -0.04 2.03 2.09 1p7mA11 PRO 11 HG3 0.06 0.09 0.09 -0.04 2.03 2.23 1p7mA11 PRO 11 HD2 0.09 0.05 0.20 -0.04 3.68 3.99 1p7mA11 PRO 11 HD3 0.09 0.24 0.22 -0.04 3.65 4.15 1p7mA11 LEU 12 H 0.09 0.19 0.12 -0.55 8.37 8.23 1p7mA11 LEU 12 HA 0.07 0.03 0.41 -0.75 4.35 4.10 1p7mA11 LEU 12 HB2 -0.03 0.23 -0.04 -0.04 1.64 1.77 1p7mA11 LEU 12 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.61 1p7mA11 LEU 12 HG 0.03 -0.07 -0.21 -0.04 1.64 1.35 1p7mA11 LEU 12 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.80 1p7mA11 LEU 12 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 1p7mA11 TYR 13 H 0.21 1.25 -0.53 -0.55 8.29 8.66 1p7mA11 TYR 13 HA 0.25 0.01 0.40 -0.75 4.56 4.47 1p7mA11 TYR 13 HB2 0.15 0.40 0.21 -0.04 3.06 3.78 1p7mA11 TYR 13 HB3 0.15 -0.09 -0.12 -0.04 2.98 2.88 1p7mA11 TYR 13 HD2 0.10 0.07 0.07 -0.04 7.15 7.35 1p7mA11 TYR 13 HE2 -0.43 -0.03 0.01 -0.04 6.85 6.36 1p7mA11 ILE 14 H 0.25 0.16 -0.29 -0.55 8.25 7.81 1p7mA11 ILE 14 HA 0.24 0.06 0.33 -0.75 4.18 4.06 1p7mA11 ILE 14 HB 0.14 -0.09 -0.01 -0.04 1.89 1.89 1p7mA11 ILE 14 HG12 0.11 0.03 -0.04 -0.04 1.49 1.55 1p7mA11 ILE 14 HG13 0.17 0.02 0.03 -0.04 1.21 1.39 1p7mA11 ILE 14 HG23 0.13 0.02 -0.11 -0.04 0.93 0.92 1p7mA11 ILE 14 HD13 0.11 -0.00 -0.02 -0.04 0.88 0.92 1p7mA11 ALA 15 H 0.17 0.04 -0.38 -0.55 8.40 7.68 1p7mA11 ALA 15 HA 0.12 0.11 0.36 -0.75 4.34 4.19 1p7mA11 ALA 15 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 1p7mA11 TYR 16 H 0.28 0.44 -0.08 -0.55 8.29 8.38 1p7mA11 TYR 16 HA 0.07 0.03 0.37 -0.75 4.56 4.28 1p7mA11 TYR 16 HB2 0.08 -0.02 0.08 -0.04 3.06 3.15 1p7mA11 TYR 16 HB3 0.13 0.05 0.15 -0.04 2.98 3.27 1p7mA11 TYR 16 HD2 -0.08 -0.04 0.02 -0.04 7.15 7.01 1p7mA11 TYR 16 HE2 -1.40 0.01 -0.07 -0.04 6.85 5.35 1p7mA11 HIS 17 H 0.28 0.70 -0.23 -0.55 8.41 8.62 1p7mA11 HIS 17 HA 0.01 0.02 0.48 -0.75 4.63 4.38 1p7mA11 HIS 17 HB2 0.17 -0.07 0.04 -0.04 3.26 3.37 1p7mA11 HIS 17 HB3 0.12 0.02 0.10 -0.04 3.20 3.40 1p7mA11 HIS 17 HD2 -0.82 0.05 0.06 -0.04 6.97 6.21 1p7mA11 HIS 17 HE1 0.04 -0.21 -0.02 -0.04 7.75 7.53 1p7mA11 ASP 18 H 0.15 0.63 -0.20 -0.55 8.40 8.43 1p7mA11 ASP 18 HA -0.06 0.03 0.53 -0.75 4.63 4.38 1p7mA11 ASP 18 HB2 0.09 0.03 0.10 -0.04 2.71 2.89 1p7mA11 ASP 18 HB3 0.06 -0.04 0.11 -0.04 2.70 2.78 1p7mA11 ASN 19 H 0.07 0.20 -0.63 -0.55 8.53 7.62 1p7mA11 ASN 19 HA 0.06 0.08 0.61 -0.75 4.76 4.76 1p7mA11 ASN 19 HB2 0.16 -0.03 0.21 -0.04 2.88 3.18 1p7mA11 ASN 19 HB3 0.10 -0.05 0.03 -0.04 2.79 2.82 1p7mA11 ASN 19 HD21 0.08 -0.13 -0.07 -0.04 7.03 6.88 1p7mA11 ASN 19 HD22 0.07 0.02 -0.07 -0.04 7.74 7.72 1p7mA11 GLU 20 H 0.11 0.23 -0.00 -0.55 8.60 8.39 1p7mA11 GLU 20 HA 0.06 0.17 0.55 -0.75 4.29 4.31 1p7mA11 GLU 20 HB2 0.09 -0.04 0.08 -0.04 2.09 2.18 1p7mA11 GLU 20 HB3 0.08 -0.04 0.16 -0.04 1.99 2.15 1p7mA11 GLU 20 HG2 0.06 0.15 0.04 -0.04 2.34 2.54 1p7mA11 GLU 20 HG3 0.06 -0.09 -0.65 -0.04 2.34 1.63 1p7mA11 TRP 21 H 0.05 0.34 -0.05 -0.55 7.97 7.76 1p7mA11 TRP 21 HA -0.15 0.23 0.96 -0.75 4.62 4.91 1p7mA11 TRP 21 HB2 -0.82 0.07 0.06 -0.04 3.23 2.50 1p7mA11 TRP 21 HB3 -0.49 0.04 0.32 -0.04 3.23 3.05 1p7mA11 TRP 21 HD1 -0.24 0.18 -0.17 -0.04 7.22 6.96 1p7mA11 TRP 21 HE1 -0.30 0.06 -0.42 -0.04 10.20 9.50 1p7mA11 TRP 21 HE3 -0.80 0.00 -0.06 -0.04 7.59 6.69 1p7mA11 TRP 21 HZ2 -0.80 0.02 -0.07 -0.04 7.44 6.54 1p7mA11 TRP 21 HZ3 -1.33 -0.05 -0.07 -0.04 7.13 5.64 1p7mA11 TRP 21 HH2 -3.93 -0.06 -0.05 -0.04 7.19 3.12 1p7mA11 GLY 22 H 0.19 0.31 -0.11 -0.55 8.43 8.27 1p7mA11 GLY 22 HA2 0.23 0.13 0.39 -0.51 4.01 4.25 1p7mA11 GLY 22 HA3 0.29 0.05 0.62 -0.51 4.01 4.46 1p7mA11 VAL 23 H 0.10 -0.03 -0.06 -0.55 8.24 7.70 1p7mA11 VAL 23 HA 0.06 0.23 0.88 -0.75 4.13 4.55 1p7mA11 VAL 23 HB 0.06 -0.02 0.14 -0.04 2.12 2.26 1p7mA11 VAL 23 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1p7mA11 VAL 23 HG23 0.06 -0.03 -0.08 -0.04 0.95 0.85 1p7mA11 PRO 24 HA 0.09 -0.03 0.55 -0.51 4.44 4.53 1p7mA11 PRO 24 HB2 0.06 0.07 0.01 -0.04 2.28 2.38 1p7mA11 PRO 24 HB3 0.07 -0.06 0.17 -0.04 2.02 2.16 1p7mA11 PRO 24 HG2 0.03 0.13 -0.40 -0.04 2.03 1.74 1p7mA11 PRO 24 HG3 0.07 0.21 0.23 -0.04 2.03 2.50 1p7mA11 PRO 24 HD2 0.09 0.07 -0.17 -0.04 3.68 3.64 1p7mA11 PRO 24 HD3 0.11 -0.17 0.06 -0.04 3.65 3.61 1p7mA11 GLU 25 H 0.13 -0.01 0.20 -0.55 8.60 8.36 1p7mA11 GLU 25 HA 0.41 0.24 0.67 -0.75 4.29 4.85 1p7mA11 GLU 25 HB2 0.35 -0.02 0.06 -0.04 2.09 2.44 1p7mA11 GLU 25 HB3 0.18 0.06 0.05 -0.04 1.99 2.24 1p7mA11 GLU 25 HG2 0.14 -0.05 0.05 -0.04 2.34 2.44 1p7mA11 GLU 25 HG3 0.21 -0.07 -0.44 -0.04 2.34 1.99 1p7mA11 THR 26 H 0.71 0.15 0.07 -0.55 8.28 8.67 1p7mA11 THR 26 HA 0.07 0.12 0.77 -0.75 4.39 4.60 1p7mA11 THR 26 HB -0.08 -0.04 0.03 -0.04 4.32 4.19 1p7mA11 THR 26 HG23 -0.88 0.07 -0.11 -0.04 1.22 0.26 1p7mA11 ASP 27 H 0.13 0.20 0.16 -0.55 8.40 8.35 1p7mA11 ASP 27 HA 0.18 0.20 0.58 -0.75 4.63 4.84 1p7mA11 ASP 27 HB2 0.11 -0.06 0.13 -0.04 2.71 2.85 1p7mA11 ASP 27 HB3 0.12 -0.14 0.17 -0.04 2.70 2.81 1p7mA11 SER 28 H 0.16 0.22 0.19 -0.55 8.46 8.48 1p7mA11 SER 28 HA 0.26 -0.05 0.61 -0.75 4.49 4.55 1p7mA11 SER 28 HB2 0.18 0.05 0.14 -0.04 3.95 4.28 1p7mA11 SER 28 HB3 0.25 -0.04 0.14 -0.04 3.93 4.23 1p7mA11 LYS 29 H 0.14 0.09 0.05 -0.55 8.42 8.14 1p7mA11 LYS 29 HA 0.15 0.16 0.54 -0.75 4.32 4.42 1p7mA11 LYS 29 HB2 0.07 -0.00 0.07 -0.04 1.87 1.96 1p7mA11 LYS 29 HB3 0.04 0.08 0.05 -0.04 1.79 1.91 1p7mA11 LYS 29 HG2 0.12 -0.13 0.13 -0.04 1.46 1.54 1p7mA11 LYS 29 HG3 0.08 0.10 0.05 -0.04 1.46 1.64 1p7mA11 LYS 29 HD2 0.11 0.05 0.01 -0.04 1.69 1.83 1p7mA11 LYS 29 HD3 0.28 -0.07 -0.17 -0.04 1.68 1.68 1p7mA11 LYS 29 HE2 0.23 0.05 -0.02 -0.04 2.99 3.21 1p7mA11 LYS 29 HE3 0.13 -0.02 0.01 -0.04 2.99 3.08 1p7mA11 LYS 30 H 0.09 0.06 -0.13 -0.55 8.42 7.89 1p7mA11 LYS 30 HA 0.02 0.09 0.38 -0.75 4.32 4.05 1p7mA11 LYS 30 HB2 0.08 0.02 0.03 -0.04 1.87 1.95 1p7mA11 LYS 30 HB3 0.03 0.09 0.02 -0.04 1.79 1.90 1p7mA11 LYS 30 HG2 0.07 -0.18 0.09 -0.04 1.46 1.40 1p7mA11 LYS 30 HG3 0.06 0.12 0.05 -0.04 1.46 1.65 1p7mA11 LYS 30 HD2 0.02 0.07 0.01 -0.04 1.69 1.75 1p7mA11 LYS 30 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 1p7mA11 LYS 30 HE2 0.04 0.08 0.01 -0.04 2.99 3.07 1p7mA11 LYS 30 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1p7mA11 LEU 31 H 0.09 0.18 -0.43 -0.55 8.37 7.67 1p7mA11 LEU 31 HA 0.15 0.05 0.34 -0.75 4.35 4.13 1p7mA11 LEU 31 HB2 -0.07 0.06 -0.09 -0.04 1.64 1.49 1p7mA11 LEU 31 HB3 -0.04 0.03 0.00 -0.04 1.64 1.59 1p7mA11 LEU 31 HG 0.14 -0.04 -0.05 -0.04 1.64 1.65 1p7mA11 LEU 31 HD13 0.18 -0.09 -0.19 -0.04 0.93 0.79 1p7mA11 LEU 31 HD23 0.20 -0.09 -0.03 -0.04 0.89 0.93 1p7mA11 PHE 32 H -0.04 0.21 -0.37 -0.55 8.34 7.59 1p7mA11 PHE 32 HA -0.39 0.08 0.38 -0.75 4.62 3.93 1p7mA11 PHE 32 HB2 -0.35 0.01 0.14 -0.04 3.15 2.90 1p7mA11 PHE 32 HB3 -0.26 0.11 0.19 -0.04 3.06 3.06 1p7mA11 PHE 32 HD2 -0.04 0.00 -0.05 -0.04 7.28 7.16 1p7mA11 PHE 32 HE2 0.01 0.11 -0.19 -0.04 7.38 7.27 1p7mA11 PHE 32 HZ -0.05 0.00 -0.14 -0.04 7.32 7.09 1p7mA11 GLU 33 H -0.02 0.36 -0.10 -0.55 8.60 8.29 1p7mA11 GLU 33 HA -0.38 0.07 0.47 -0.75 4.29 3.69 1p7mA11 GLU 33 HB2 -0.08 0.03 0.12 -0.04 2.09 2.12 1p7mA11 GLU 33 HB3 -0.15 -0.01 0.02 -0.04 1.99 1.81 1p7mA11 GLU 33 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1p7mA11 GLU 33 HG3 0.06 0.06 0.07 -0.04 2.34 2.49 1p7mA11 MET 34 H -0.10 0.74 -0.09 -0.55 8.47 8.47 1p7mA11 MET 34 HA -0.10 -0.01 0.40 -0.75 4.52 4.05 1p7mA11 MET 34 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 1p7mA11 MET 34 HB3 0.09 0.01 0.13 -0.04 2.03 2.22 1p7mA11 MET 34 HG2 0.11 -0.03 -0.24 -0.04 2.63 2.43 1p7mA11 MET 34 HG3 0.04 -0.03 -0.02 -0.04 2.56 2.51 1p7mA11 MET 34 HE3 -0.02 -0.00 -0.15 -0.04 2.10 1.88 1p7mA11 ILE 35 H -0.17 0.78 -0.03 -0.55 8.25 8.28 1p7mA11 ILE 35 HA -0.08 -0.02 0.38 -0.75 4.18 3.70 1p7mA11 ILE 35 HB -0.36 -0.00 0.10 -0.04 1.89 1.59 1p7mA11 ILE 35 HG12 -0.52 0.02 -0.08 -0.04 1.49 0.88 1p7mA11 ILE 35 HG13 -0.18 0.02 0.03 -0.04 1.21 1.04 1p7mA11 ILE 35 HG23 -0.56 0.03 -0.07 -0.04 0.93 0.29 1p7mA11 ILE 35 HD13 -0.19 -0.02 -0.09 -0.04 0.88 0.54 1p7mA11 CYS 36 H -0.32 0.31 -0.56 -0.55 8.50 7.39 1p7mA11 CYS 36 HA -0.12 0.08 0.47 -0.75 4.58 4.26 1p7mA11 CYS 36 HB2 -0.45 0.09 0.20 -0.04 2.97 2.78 1p7mA11 CYS 36 HB3 -0.40 -0.07 0.01 -0.04 2.97 2.46 1p7mA11 LEU 37 H -0.27 0.55 -0.05 -0.55 8.37 8.04 1p7mA11 LEU 37 HA -0.33 0.02 0.45 -0.75 4.35 3.74 1p7mA11 LEU 37 HB2 -0.30 0.14 0.17 -0.04 1.64 1.61 1p7mA11 LEU 37 HB3 -0.44 -0.08 -0.05 -0.04 1.64 1.04 1p7mA11 LEU 37 HG -0.39 -0.03 -0.02 -0.04 1.64 1.15 1p7mA11 LEU 37 HD13 -0.42 -0.01 -0.02 -0.04 0.93 0.44 1p7mA11 LEU 37 HD23 -0.41 0.07 0.00 -0.04 0.89 0.51 1p7mA11 GLU 38 H -0.12 0.66 -0.16 -0.55 8.60 8.44 1p7mA11 GLU 38 HA 0.04 -0.06 0.33 -0.75 4.29 3.85 1p7mA11 GLU 38 HB2 0.00 0.13 0.11 -0.04 2.09 2.30 1p7mA11 GLU 38 HB3 0.07 -0.10 -0.01 -0.04 1.99 1.91 1p7mA11 GLU 38 HG2 0.08 0.10 0.02 -0.04 2.34 2.50 1p7mA11 GLU 38 HG3 0.10 -0.05 -0.16 -0.04 2.34 2.19 1p7mA11 GLY 39 H -0.05 0.45 -0.48 -0.55 8.43 7.79 1p7mA11 GLY 39 HA2 0.11 -0.08 0.34 -0.51 4.01 3.88 1p7mA11 GLY 39 HA3 0.04 0.15 0.36 -0.51 4.01 4.06 1p7mA11 GLN 40 H -0.12 0.36 -0.31 -0.55 8.47 7.86 1p7mA11 GLN 40 HA -0.06 0.02 0.44 -0.75 4.36 4.01 1p7mA11 GLN 40 HB2 -0.19 -0.01 0.09 -0.04 2.15 2.01 1p7mA11 GLN 40 HB3 -0.16 0.09 0.05 -0.04 2.02 1.96 1p7mA11 GLN 40 HG2 -0.11 -0.06 -0.06 -0.04 2.40 2.13 1p7mA11 GLN 40 HG3 -0.05 -0.02 -0.11 -0.04 2.39 2.17 1p7mA11 GLN 40 HE21 -0.01 0.05 0.07 -0.04 6.97 7.04 1p7mA11 GLN 40 HE22 -0.05 -0.05 0.03 -0.04 7.69 7.58 1p7mA11 GLN 41 H -0.02 0.34 -0.32 -0.55 8.47 7.93 1p7mA11 GLN 41 HA 0.05 0.05 0.15 -0.75 4.36 3.87 1p7mA11 GLN 41 HB2 0.18 -0.15 0.04 -0.04 2.15 2.18 1p7mA11 GLN 41 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 1p7mA11 GLN 41 HG2 0.14 -0.10 -0.11 -0.04 2.40 2.30 1p7mA11 GLN 41 HG3 0.10 0.09 -0.20 -0.04 2.39 2.34 1p7mA11 GLN 41 HE21 0.10 -0.02 -0.28 -0.04 6.97 6.73 1p7mA11 GLN 41 HE22 0.11 -0.08 -0.16 -0.04 7.69 7.52 1p7mA11 ALA 42 H 0.07 0.31 -1.02 -0.55 8.40 7.21 1p7mA11 ALA 42 HA 0.08 -0.11 0.41 -0.75 4.34 3.96 1p7mA11 ALA 42 HB3 0.10 -0.01 0.12 -0.04 1.41 1.58 1p7mA11 GLY 43 H 0.06 0.10 0.22 -0.55 8.43 8.27 1p7mA11 GLY 43 HA2 0.05 -0.07 0.40 -0.51 4.01 3.88 1p7mA11 GLY 43 HA3 0.04 0.09 0.55 -0.51 4.01 4.19 1p7mA11 LEU 44 H 0.05 0.47 -1.15 -0.55 8.37 7.19 1p7mA11 LEU 44 HA 0.04 0.03 0.73 -0.75 4.35 4.40 1p7mA11 LEU 44 HB2 0.00 0.28 -0.16 -0.04 1.64 1.72 1p7mA11 LEU 44 HB3 -0.01 -0.09 -0.12 -0.04 1.64 1.37 1p7mA11 LEU 44 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1p7mA11 LEU 44 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1p7mA11 LEU 44 HD23 0.04 0.09 -0.16 -0.04 0.89 0.82 1p7mA11 SER 45 H 0.06 0.08 0.14 -0.55 8.46 8.19 1p7mA11 SER 45 HA 0.16 0.16 0.46 -0.75 4.49 4.51 1p7mA11 SER 45 HB2 0.09 -0.09 0.13 -0.04 3.95 4.03 1p7mA11 SER 45 HB3 0.19 -0.08 0.13 -0.04 3.93 4.12 1p7mA11 TRP 46 H 0.36 0.19 0.18 -0.55 7.97 8.15 1p7mA11 TRP 46 HA -0.05 0.16 0.38 -0.75 4.62 4.36 1p7mA11 TRP 46 HB2 -0.01 0.10 0.10 -0.04 3.23 3.37 1p7mA11 TRP 46 HB3 0.15 -0.04 0.15 -0.04 3.23 3.46 1p7mA11 TRP 46 HD1 -0.35 -0.06 -0.33 -0.04 7.22 6.44 1p7mA11 TRP 46 HE1 -0.46 0.01 -0.12 -0.04 10.20 9.58 1p7mA11 TRP 46 HE3 -0.18 0.02 -0.04 -0.04 7.59 7.35 1p7mA11 TRP 46 HZ2 -1.33 0.01 -0.06 -0.04 7.44 6.01 1p7mA11 TRP 46 HZ3 -0.30 0.04 -0.07 -0.04 7.13 6.75 1p7mA11 TRP 46 HH2 -0.65 0.03 -0.06 -0.04 7.19 6.47 1p7mA11 ILE 47 H 0.30 0.09 -0.16 -0.55 8.25 7.93 1p7mA11 ILE 47 HA -0.26 0.09 0.40 -0.75 4.18 3.65 1p7mA11 ILE 47 HB 0.13 -0.03 0.10 -0.04 1.89 2.05 1p7mA11 ILE 47 HG12 -0.57 -0.02 0.01 -0.04 1.49 0.86 1p7mA11 ILE 47 HG13 -0.06 0.08 0.02 -0.04 1.21 1.21 1p7mA11 ILE 47 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1p7mA11 ILE 47 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.64 1p7mA11 THR 48 H -0.03 0.09 -0.41 -0.55 8.28 7.39 1p7mA11 THR 48 HA -0.08 0.04 0.34 -0.75 4.39 3.93 1p7mA11 THR 48 HB -0.05 0.24 0.01 -0.04 4.32 4.48 1p7mA11 THR 48 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1p7mA11 VAL 49 H -0.27 0.31 -0.52 -0.55 8.24 7.22 1p7mA11 VAL 49 HA -0.29 0.02 0.35 -0.75 4.13 3.46 1p7mA11 VAL 49 HB -0.55 0.11 0.15 -0.04 2.12 1.79 1p7mA11 VAL 49 HG13 -0.93 -0.03 -0.21 -0.04 0.97 -0.24 1p7mA11 VAL 49 HG23 -0.26 0.04 -0.06 -0.04 0.95 0.62 1p7mA11 LEU 50 H -0.64 0.40 -0.18 -0.55 8.37 7.41 1p7mA11 LEU 50 HA -0.49 0.02 0.38 -0.75 4.35 3.50 1p7mA11 LEU 50 HB2 -0.55 -0.00 0.11 -0.04 1.64 1.15 1p7mA11 LEU 50 HB3 -0.29 0.09 0.15 -0.04 1.64 1.55 1p7mA11 LEU 50 HG -0.25 -0.02 0.04 -0.04 1.64 1.37 1p7mA11 LEU 50 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 1p7mA11 LEU 50 HD23 -0.12 -0.01 -0.20 -0.04 0.89 0.52 1p7mA11 LYS 51 H -0.21 0.49 -0.19 -0.55 8.42 7.95 1p7mA11 LYS 51 HA -0.10 0.01 0.42 -0.75 4.32 3.90 1p7mA11 LYS 51 HB2 -0.09 0.15 0.14 -0.04 1.87 2.03 1p7mA11 LYS 51 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1p7mA11 LYS 51 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.34 1p7mA11 LYS 51 HG3 -0.10 0.08 0.04 -0.04 1.46 1.43 1p7mA11 LYS 51 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1p7mA11 LYS 51 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1p7mA11 LYS 51 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.79 1p7mA11 LYS 51 HE3 -0.05 -0.01 -0.22 -0.04 2.99 2.66 1p7mA11 LYS 52 H -0.17 0.50 -0.28 -0.55 8.42 7.91 1p7mA11 LYS 52 HA -0.04 -0.06 0.42 -0.75 4.32 3.88 1p7mA11 LYS 52 HB2 -0.13 0.04 0.12 -0.04 1.87 1.85 1p7mA11 LYS 52 HB3 -0.22 0.21 0.20 -0.04 1.79 1.94 1p7mA11 LYS 52 HG2 -0.16 -0.01 -0.15 -0.04 1.46 1.10 1p7mA11 LYS 52 HG3 -0.01 -0.12 0.09 -0.04 1.46 1.38 1p7mA11 LYS 52 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.51 1p7mA11 LYS 52 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 1p7mA11 LYS 52 HE2 -0.25 0.01 -0.00 -0.04 2.99 2.71 1p7mA11 LYS 52 HE3 -0.31 0.04 0.00 -0.04 2.99 2.68 1p7mA11 ARG 53 H -0.21 0.56 -0.29 -0.55 8.46 7.96 1p7mA11 ARG 53 HA -0.10 -0.03 0.37 -0.75 4.34 3.83 1p7mA11 ARG 53 HB2 -0.18 0.22 0.16 -0.04 1.90 2.05 1p7mA11 ARG 53 HB3 -0.14 -0.06 0.02 -0.04 1.80 1.58 1p7mA11 ARG 53 HG2 -0.29 -0.05 0.01 -0.04 1.67 1.29 1p7mA11 ARG 53 HG3 -0.36 0.27 0.05 -0.04 1.67 1.59 1p7mA11 ARG 53 HD2 -0.30 0.00 0.01 -0.04 3.22 2.89 1p7mA11 ARG 53 HD3 -0.26 -0.03 -0.03 -0.04 3.22 2.85 1p7mA11 GLU 54 H -0.07 0.38 -0.25 -0.55 8.60 8.12 1p7mA11 GLU 54 HA 0.01 0.04 0.44 -0.75 4.29 4.02 1p7mA11 GLU 54 HB2 -0.03 0.12 0.18 -0.04 2.09 2.32 1p7mA11 GLU 54 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1p7mA11 GLU 54 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1p7mA11 GLU 54 HG3 -0.06 0.11 0.07 -0.04 2.34 2.42 1p7mA11 ASN 55 H 0.01 0.43 -0.06 -0.55 8.53 8.36 1p7mA11 ASN 55 HA 0.04 0.09 0.59 -0.75 4.76 4.72 1p7mA11 ASN 55 HB2 0.03 -0.00 0.01 -0.04 2.88 2.87 1p7mA11 ASN 55 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1p7mA11 ASN 55 HD21 -0.02 -0.11 -0.09 -0.04 7.03 6.77 1p7mA11 ASN 55 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 1p7mA11 TYR 56 H 0.12 0.90 0.09 -0.55 8.29 8.85 1p7mA11 TYR 56 HA 0.16 -0.02 0.39 -0.75 4.56 4.34 1p7mA11 TYR 56 HB2 -0.11 -0.04 0.08 -0.04 3.06 2.95 1p7mA11 TYR 56 HB3 -0.12 0.02 0.06 -0.04 2.98 2.90 1p7mA11 TYR 56 HD2 -0.22 0.01 -0.22 -0.04 7.15 6.67 1p7mA11 TYR 56 HE2 -0.69 0.01 -0.10 -0.04 6.85 6.02 1p7mA11 ARG 57 H 0.16 0.52 -0.21 -0.55 8.46 8.38 1p7mA11 ARG 57 HA 0.07 0.00 0.29 -0.75 4.34 3.94 1p7mA11 ARG 57 HB2 0.12 0.16 0.10 -0.04 1.90 2.23 1p7mA11 ARG 57 HB3 0.00 -0.07 -0.00 -0.04 1.80 1.69 1p7mA11 ARG 57 HG2 0.07 0.04 0.15 -0.04 1.67 1.89 1p7mA11 ARG 57 HG3 -0.00 -0.07 0.02 -0.04 1.67 1.58 1p7mA11 ARG 57 HD2 0.12 -0.02 -0.11 -0.04 3.22 3.17 1p7mA11 ARG 57 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1p7mA11 ALA 58 H 0.12 0.25 -0.58 -0.55 8.40 7.65 1p7mA11 ALA 58 HA 0.15 -0.00 0.40 -0.75 4.34 4.13 1p7mA11 ALA 58 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1p7mA11 CYS 59 H 0.05 0.57 -0.06 -0.55 8.50 8.51 1p7mA11 CYS 59 HA -0.03 0.04 0.51 -0.75 4.58 4.33 1p7mA11 CYS 59 HB2 -0.04 0.02 0.11 -0.04 2.97 3.02 1p7mA11 CYS 59 HB3 -0.25 -0.05 0.01 -0.04 2.97 2.64 1p7mA11 PHE 60 H 0.10 0.73 -0.02 -0.55 8.34 8.60 1p7mA11 PHE 60 HA 0.12 0.05 0.51 -0.75 4.62 4.54 1p7mA11 PHE 60 HB2 -0.58 0.13 -0.05 -0.04 3.15 2.61 1p7mA11 PHE 60 HB3 -0.13 0.06 -0.00 -0.04 3.06 2.94 1p7mA11 PHE 60 HD2 -0.52 0.14 0.04 -0.04 7.28 6.89 1p7mA11 PHE 60 HE2 -0.23 -0.01 -0.09 -0.04 7.38 7.01 1p7mA11 PHE 60 HZ -0.11 -0.05 -0.10 -0.04 7.32 7.02 1p7mA11 HIS 61 H 0.15 0.30 -0.73 -0.55 8.41 7.59 1p7mA11 HIS 61 HA 0.05 -0.05 0.30 -0.75 4.63 4.18 1p7mA11 HIS 61 HB2 0.00 0.27 0.20 -0.04 3.26 3.70 1p7mA11 HIS 61 HB3 -0.02 -0.09 -0.04 -0.04 3.20 3.00 1p7mA11 HIS 61 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.85 1p7mA11 HIS 61 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.59 1p7mA11 GLN 62 H 0.04 0.26 -0.26 -0.55 8.47 7.96 1p7mA11 GLN 62 HA -0.11 0.02 0.37 -0.75 4.36 3.88 1p7mA11 GLN 62 HB2 -0.41 0.08 0.01 -0.04 2.15 1.80 1p7mA11 GLN 62 HB3 -0.45 -0.04 0.04 -0.04 2.02 1.53 1p7mA11 GLN 62 HG2 -0.12 -0.03 0.03 -0.04 2.40 2.24 1p7mA11 GLN 62 HG3 -0.06 0.03 0.05 -0.04 2.39 2.36 1p7mA11 GLN 62 HE21 -0.08 -0.02 0.01 -0.04 6.97 6.84 1p7mA11 GLN 62 HE22 -0.07 -0.02 0.01 -0.04 7.69 7.56 1p7mA11 PHE 63 H 0.07 0.11 -0.90 -0.55 8.34 7.07 1p7mA11 PHE 63 HA -0.00 0.08 0.71 -0.75 4.62 4.66 1p7mA11 PHE 63 HB2 -0.03 -0.01 0.13 -0.04 3.15 3.20 1p7mA11 PHE 63 HB3 0.04 -0.04 -0.02 -0.04 3.06 2.99 1p7mA11 PHE 63 HD2 -0.16 0.13 -0.05 -0.04 7.28 7.15 1p7mA11 PHE 63 HE2 -0.12 0.00 -0.04 -0.04 7.38 7.17 1p7mA11 PHE 63 HZ -0.10 -0.04 -0.04 -0.04 7.32 7.10 1p7mA11 ASP 64 H 0.02 0.23 -0.38 -0.55 8.40 7.73 1p7mA11 ASP 64 HA 0.05 0.12 0.32 -0.75 4.63 4.36 1p7mA11 ASP 64 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1p7mA11 ASP 64 HB3 0.01 -0.18 0.01 -0.04 2.70 2.50 1p7mA11 PRO 65 HA 0.11 0.11 0.37 -0.51 4.44 4.52 1p7mA11 PRO 65 HB2 -0.15 -0.11 0.14 -0.04 2.28 2.12 1p7mA11 PRO 65 HB3 -0.23 0.06 0.09 -0.04 2.02 1.89 1p7mA11 PRO 65 HG2 -0.08 0.02 0.10 -0.04 2.03 2.02 1p7mA11 PRO 65 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 1p7mA11 PRO 65 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1p7mA11 PRO 65 HD3 0.04 0.20 0.17 -0.04 3.65 4.02 1p7mA11 VAL 66 H -0.03 0.11 -0.10 -0.55 8.24 7.67 1p7mA11 VAL 66 HA 0.02 0.06 0.38 -0.75 4.13 3.84 1p7mA11 VAL 66 HB 0.01 -0.02 0.03 -0.04 2.12 2.11 1p7mA11 VAL 66 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1p7mA11 VAL 66 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1p7mA11 LYS 67 H 0.05 0.09 -0.44 -0.55 8.42 7.57 1p7mA11 LYS 67 HA 0.08 0.01 0.37 -0.75 4.32 4.03 1p7mA11 LYS 67 HB2 0.11 0.12 -0.15 -0.04 1.87 1.91 1p7mA11 LYS 67 HB3 0.17 -0.02 0.01 -0.04 1.79 1.91 1p7mA11 LYS 67 HG2 -0.03 0.14 0.10 -0.04 1.46 1.62 1p7mA11 LYS 67 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1p7mA11 LYS 67 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 1p7mA11 LYS 67 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 1p7mA11 LYS 67 HE2 0.03 -0.04 -0.23 -0.04 2.99 2.70 1p7mA11 LYS 67 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.86 1p7mA11 VAL 68 H 0.14 0.58 -0.30 -0.55 8.24 8.11 1p7mA11 VAL 68 HA 0.14 -0.01 0.46 -0.75 4.13 3.97 1p7mA11 VAL 68 HB 0.15 -0.08 0.04 -0.04 2.12 2.19 1p7mA11 VAL 68 HG13 0.28 -0.03 -0.05 -0.04 0.97 1.12 1p7mA11 VAL 68 HG23 0.13 -0.07 0.12 -0.04 0.95 1.09 1p7mA11 ALA 69 H 0.08 0.38 -0.21 -0.55 8.40 8.10 1p7mA11 ALA 69 HA 0.04 0.09 0.41 -0.75 4.34 4.13 1p7mA11 ALA 69 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1p7mA11 ALA 70 H 0.08 0.24 -0.87 -0.55 8.40 7.29 1p7mA11 ALA 70 HA 0.04 0.06 0.65 -0.75 4.34 4.33 1p7mA11 ALA 70 HB3 0.07 -0.04 0.08 -0.04 1.41 1.47 1p7mA11 MET 71 H 0.06 0.39 -0.25 -0.55 8.47 8.12 1p7mA11 MET 71 HA -0.03 -0.08 0.60 -0.75 4.52 4.26 1p7mA11 MET 71 HB2 -0.09 -0.00 0.10 -0.04 2.15 2.11 1p7mA11 MET 71 HB3 -0.01 0.14 0.28 -0.04 2.03 2.40 1p7mA11 MET 71 HG2 -0.16 0.08 -0.24 -0.04 2.63 2.27 1p7mA11 MET 71 HG3 -0.53 -0.09 -0.01 -0.04 2.56 1.89 1p7mA11 MET 71 HE3 -1.27 0.00 -0.08 -0.04 2.10 0.71 1p7mA11 GLN 72 H -0.04 0.05 0.23 -0.55 8.47 8.17 1p7mA11 GLN 72 HA -0.01 0.30 0.72 -0.75 4.36 4.62 1p7mA11 GLN 72 HB2 -0.01 -0.07 0.20 -0.04 2.15 2.23 1p7mA11 GLN 72 HB3 -0.00 0.20 0.09 -0.04 2.02 2.27 1p7mA11 GLN 72 HG2 -0.03 0.04 0.13 -0.04 2.40 2.50 1p7mA11 GLN 72 HG3 -0.03 -0.45 -0.11 -0.04 2.39 1.76 1p7mA11 GLN 72 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 1p7mA11 GLN 72 HE22 0.00 0.12 0.07 -0.04 7.69 7.85 1p7mA11 GLU 73 H -0.01 0.23 0.18 -0.55 8.60 8.45 1p7mA11 GLU 73 HA -0.02 0.12 0.43 -0.75 4.29 4.06 1p7mA11 GLU 73 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 1p7mA11 GLU 73 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1p7mA11 GLU 73 HG2 -0.00 0.04 0.08 -0.04 2.34 2.42 1p7mA11 GLU 73 HG3 -0.00 0.03 0.13 -0.04 2.34 2.45 1p7mA11 GLU 74 H -0.02 0.11 -0.16 -0.55 8.60 7.98 1p7mA11 GLU 74 HA -0.03 0.07 0.37 -0.75 4.29 3.95 1p7mA11 GLU 74 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1p7mA11 GLU 74 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 1p7mA11 GLU 74 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.31 1p7mA11 GLU 74 HG3 -0.03 -0.01 -0.15 -0.04 2.34 2.12 1p7mA11 ASP 75 H -0.07 0.11 -0.34 -0.55 8.40 7.55 1p7mA11 ASP 75 HA -0.12 0.03 0.41 -0.75 4.63 4.20 1p7mA11 ASP 75 HB2 -0.21 0.20 0.10 -0.04 2.71 2.76 1p7mA11 ASP 75 HB3 -0.46 0.04 0.01 -0.04 2.70 2.25 1p7mA11 VAL 76 H -0.10 0.35 -0.26 -0.55 8.24 7.68 1p7mA11 VAL 76 HA -0.11 0.03 0.35 -0.75 4.13 3.65 1p7mA11 VAL 76 HB -0.03 0.10 0.19 -0.04 2.12 2.35 1p7mA11 VAL 76 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1p7mA11 VAL 76 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.81 1p7mA11 GLU 77 H -0.05 0.55 -0.20 -0.55 8.60 8.35 1p7mA11 GLU 77 HA -0.03 -0.00 0.51 -0.75 4.29 4.02 1p7mA11 GLU 77 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.06 1p7mA11 GLU 77 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 1p7mA11 GLU 77 HG2 -0.04 0.16 0.14 -0.04 2.34 2.56 1p7mA11 GLU 77 HG3 -0.03 -0.02 -0.33 -0.04 2.34 1.92 1p7mA11 ARG 78 H -0.07 0.46 -0.03 -0.55 8.46 8.27 1p7mA11 ARG 78 HA -0.04 0.08 0.52 -0.75 4.34 4.14 1p7mA11 ARG 78 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1p7mA11 ARG 78 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.80 1p7mA11 ARG 78 HG2 -0.06 0.03 0.05 -0.04 1.67 1.65 1p7mA11 ARG 78 HG3 -0.10 0.04 0.25 -0.04 1.67 1.82 1p7mA11 ARG 78 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1p7mA11 ARG 78 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1p7mA11 LEU 79 H -0.13 0.59 -0.09 -0.55 8.37 8.19 1p7mA11 LEU 79 HA -0.12 0.04 0.45 -0.75 4.35 3.97 1p7mA11 LEU 79 HB2 -0.35 -0.01 0.05 -0.04 1.64 1.28 1p7mA11 LEU 79 HB3 -0.34 0.18 0.13 -0.04 1.64 1.57 1p7mA11 LEU 79 HG -0.16 0.09 -0.02 -0.04 1.64 1.51 1p7mA11 LEU 79 HD13 -0.23 -0.03 -0.32 -0.04 0.93 0.31 1p7mA11 LEU 79 HD23 -0.66 -0.01 -0.16 -0.04 0.89 0.02 1p7mA11 VAL 80 H -0.08 0.35 -0.44 -0.55 8.24 7.53 1p7mA11 VAL 80 HA -0.02 -0.01 0.26 -0.75 4.13 3.61 1p7mA11 VAL 80 HB -0.03 0.27 0.11 -0.04 2.12 2.42 1p7mA11 VAL 80 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 1p7mA11 VAL 80 HG23 -0.00 -0.09 0.07 -0.04 0.95 0.90 1p7mA11 GLN 81 H -0.05 0.33 -0.87 -0.55 8.47 7.34 1p7mA11 GLN 81 HA -0.03 0.06 0.55 -0.75 4.36 4.19 1p7mA11 GLN 81 HB2 -0.03 0.06 0.01 -0.04 2.15 2.15 1p7mA11 GLN 81 HB3 -0.03 -0.07 0.12 -0.04 2.02 2.00 1p7mA11 GLN 81 HG2 -0.04 0.16 0.07 -0.04 2.40 2.54 1p7mA11 GLN 81 HG3 -0.03 -0.07 0.07 -0.04 2.39 2.32 1p7mA11 GLN 81 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 1p7mA11 GLN 81 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.54 1p7mA11 ASP 82 H -0.05 0.97 -0.22 -0.55 8.40 8.55 1p7mA11 ASP 82 HA -0.03 0.02 0.61 -0.75 4.63 4.47 1p7mA11 ASP 82 HB2 -0.08 0.13 0.27 -0.04 2.71 2.99 1p7mA11 ASP 82 HB3 -0.05 -0.04 0.06 -0.04 2.70 2.63 1p7mA11 ALA 83 H -0.02 0.24 0.21 -0.55 8.40 8.28 1p7mA11 ALA 83 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 1p7mA11 ALA 83 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27 1p7mA11 GLY 84 H -0.02 0.09 -1.65 -0.55 8.43 6.31 1p7mA11 GLY 84 HA2 -0.02 0.20 0.28 -0.51 4.01 3.95 1p7mA11 GLY 84 HA3 -0.02 -0.01 0.44 -0.51 4.01 3.91 1p7mA11 ILE 85 H 0.00 0.25 -0.18 -0.55 8.25 7.77 1p7mA11 ILE 85 HA 0.02 0.00 0.18 -0.75 4.18 3.63 1p7mA11 ILE 85 HB 0.10 -0.11 -0.02 -0.04 1.89 1.82 1p7mA11 ILE 85 HG12 0.03 0.11 -0.07 -0.04 1.49 1.52 1p7mA11 ILE 85 HG13 0.06 -0.03 -0.54 -0.04 1.21 0.66 1p7mA11 ILE 85 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1p7mA11 ILE 85 HD13 0.22 -0.01 -0.15 -0.04 0.88 0.89 1p7mA11 ILE 86 H 0.02 0.05 0.04 -0.55 8.25 7.82 1p7mA11 ILE 86 HA -0.04 0.06 0.38 -0.75 4.18 3.82 1p7mA11 ILE 86 HB -0.01 -0.02 0.11 -0.04 1.89 1.94 1p7mA11 ILE 86 HG12 0.13 -0.04 -0.11 -0.04 1.49 1.43 1p7mA11 ILE 86 HG13 0.03 0.07 -0.06 -0.04 1.21 1.21 1p7mA11 ILE 86 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 1p7mA11 ILE 86 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.85 1p7mA11 ARG 87 H -0.09 0.33 0.40 -0.55 8.46 8.55 1p7mA11 ARG 87 HA -0.04 -0.06 0.29 -0.75 4.34 3.77 1p7mA11 ARG 87 HB2 -0.09 -0.11 0.05 -0.04 1.90 1.70 1p7mA11 ARG 87 HB3 -0.08 0.19 0.13 -0.04 1.80 2.01 1p7mA11 ARG 87 HG2 -0.24 -0.02 0.15 -0.04 1.67 1.52 1p7mA11 ARG 87 HG3 -0.29 -0.08 -0.09 -0.04 1.67 1.17 1p7mA11 ARG 87 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 1p7mA11 ARG 87 HD3 -0.08 -0.04 0.01 -0.04 3.22 3.07 1p7mA11 HIS 88 H 0.02 0.11 0.05 -0.55 8.41 8.04 1p7mA11 HIS 88 HA 0.00 0.04 0.40 -0.75 4.63 4.31 1p7mA11 HIS 88 HB2 -0.02 0.20 -0.25 -0.04 3.26 3.16 1p7mA11 HIS 88 HB3 -0.03 -0.30 0.23 -0.04 3.20 3.07 1p7mA11 HIS 88 HD2 -0.02 -0.04 -0.07 -0.04 6.97 6.80 1p7mA11 HIS 88 HE1 0.01 -0.04 0.03 -0.04 7.75 7.71 1p7mA11 ARG 89 H 0.06 0.24 0.13 -0.55 8.46 8.34 1p7mA11 ARG 89 HA 0.04 0.10 0.33 -0.75 4.34 4.05 1p7mA11 ARG 89 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 1p7mA11 ARG 89 HB3 0.02 0.08 0.08 -0.04 1.80 1.94 1p7mA11 ARG 89 HG2 0.05 -0.15 0.07 -0.04 1.67 1.61 1p7mA11 ARG 89 HG3 0.04 0.05 -0.18 -0.04 1.67 1.53 1p7mA11 ARG 89 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1p7mA11 ARG 89 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1p7mA11 GLY 90 H 0.08 0.01 -0.59 -0.55 8.43 7.39 1p7mA11 GLY 90 HA2 0.04 0.10 0.43 -0.51 4.01 4.06 1p7mA11 GLY 90 HA3 0.05 0.05 0.27 -0.51 4.01 3.87 1p7mA11 LYS 91 H -0.01 0.11 0.01 -0.55 8.42 7.98 1p7mA11 LYS 91 HA -0.29 0.04 0.40 -0.75 4.32 3.71 1p7mA11 LYS 91 HB2 -0.11 0.07 0.11 -0.04 1.87 1.90 1p7mA11 LYS 91 HB3 -0.43 0.04 0.02 -0.04 1.79 1.38 1p7mA11 LYS 91 HG2 -0.05 -0.00 0.04 -0.04 1.46 1.40 1p7mA11 LYS 91 HG3 -0.16 -0.10 0.10 -0.04 1.46 1.27 1p7mA11 LYS 91 HD2 -0.22 0.04 0.03 -0.04 1.69 1.50 1p7mA11 LYS 91 HD3 -0.15 0.05 0.02 -0.04 1.68 1.56 1p7mA11 LYS 91 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.90 1p7mA11 LYS 91 HE3 -0.53 -0.03 0.03 -0.04 2.99 2.43 1p7mA11 ILE 92 H -0.01 0.60 -0.24 -0.55 8.25 8.05 1p7mA11 ILE 92 HA -0.07 0.05 0.37 -0.75 4.18 3.77 1p7mA11 ILE 92 HB 0.05 -0.02 0.02 -0.04 1.89 1.90 1p7mA11 ILE 92 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 1p7mA11 ILE 92 HG13 0.05 0.12 -0.08 -0.04 1.21 1.26 1p7mA11 ILE 92 HG23 0.19 0.00 -0.13 -0.04 0.93 0.95 1p7mA11 ILE 92 HD13 0.12 -0.01 -0.18 -0.04 0.88 0.77 1p7mA11 GLN 93 H -0.00 0.58 -0.17 -0.55 8.47 8.33 1p7mA11 GLN 93 HA 0.01 0.01 0.37 -0.75 4.36 4.00 1p7mA11 GLN 93 HB2 0.01 -0.10 0.12 -0.04 2.15 2.14 1p7mA11 GLN 93 HB3 0.01 0.23 0.25 -0.04 2.02 2.47 1p7mA11 GLN 93 HG2 0.03 -0.09 0.05 -0.04 2.40 2.34 1p7mA11 GLN 93 HG3 0.02 0.18 0.04 -0.04 2.39 2.60 1p7mA11 GLN 93 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1p7mA11 GLN 93 HE22 0.01 -0.05 0.01 -0.04 7.69 7.61 1p7mA11 ALA 94 H -0.05 0.35 -0.49 -0.55 8.40 7.67 1p7mA11 ALA 94 HA 0.02 0.01 0.45 -0.75 4.34 4.07 1p7mA11 ALA 94 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 1p7mA11 ILE 95 H -0.14 0.43 -0.15 -0.55 8.25 7.85 1p7mA11 ILE 95 HA -0.15 0.01 0.41 -0.75 4.18 3.70 1p7mA11 ILE 95 HB -0.10 0.17 0.15 -0.04 1.89 2.07 1p7mA11 ILE 95 HG12 -0.28 -0.00 0.03 -0.04 1.49 1.19 1p7mA11 ILE 95 HG13 -0.27 0.23 0.11 -0.04 1.21 1.23 1p7mA11 ILE 95 HG23 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1p7mA11 ILE 95 HD13 -0.31 -0.03 -0.06 -0.04 0.88 0.44 1p7mA11 ILE 96 H -0.02 0.39 -0.41 -0.55 8.25 7.65 1p7mA11 ILE 96 HA 0.04 -0.01 0.29 -0.75 4.18 3.75 1p7mA11 ILE 96 HB 0.00 0.09 0.14 -0.04 1.89 2.09 1p7mA11 ILE 96 HG12 0.02 0.13 0.10 -0.04 1.49 1.70 1p7mA11 ILE 96 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 1p7mA11 ILE 96 HG23 0.02 0.01 0.04 -0.04 0.93 0.95 1p7mA11 ILE 96 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1p7mA11 GLY 97 H -0.03 0.34 -0.22 -0.55 8.43 7.97 1p7mA11 GLY 97 HA2 -0.03 -0.00 0.46 -0.51 4.01 3.93 1p7mA11 GLY 97 HA3 -0.05 0.06 0.35 -0.51 4.01 3.86 1p7mA11 ASN 98 H -0.13 0.32 -0.39 -0.55 8.53 7.78 1p7mA11 ASN 98 HA -0.91 0.06 0.42 -0.75 4.76 3.58 1p7mA11 ASN 98 HB2 -0.14 0.22 0.23 -0.04 2.88 3.14 1p7mA11 ASN 98 HB3 -0.36 -0.07 0.04 -0.04 2.79 2.36 1p7mA11 ASN 98 HD21 -0.11 -0.05 0.05 -0.04 7.03 6.88 1p7mA11 ASN 98 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.66 1p7mA11 ALA 99 H 0.07 0.47 -0.18 -0.55 8.40 8.21 1p7mA11 ALA 99 HA 0.12 -0.05 0.42 -0.75 4.34 4.08 1p7mA11 ALA 99 HB3 0.10 0.04 0.09 -0.04 1.41 1.59 1p7mA11 ARG 100 H 0.02 0.43 -0.12 -0.55 8.46 8.24 1p7mA11 ARG 100 HA 0.04 -0.04 0.43 -0.75 4.34 4.01 1p7mA11 ARG 100 HB2 -0.01 0.17 0.20 -0.04 1.90 2.23 1p7mA11 ARG 100 HB3 0.01 -0.05 0.10 -0.04 1.80 1.83 1p7mA11 ARG 100 HG2 0.02 -0.06 0.11 -0.04 1.67 1.70 1p7mA11 ARG 100 HG3 0.02 0.17 0.17 -0.04 1.67 1.99 1p7mA11 ARG 100 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 1p7mA11 ARG 100 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 1p7mA11 ALA 101 H -0.02 0.56 -0.34 -0.55 8.40 8.05 1p7mA11 ALA 101 HA 0.05 0.06 0.54 -0.75 4.34 4.23 1p7mA11 ALA 101 HB3 0.00 0.10 -0.03 -0.04 1.41 1.45 1p7mA11 TYR 102 H 0.23 0.43 -0.27 -0.55 8.29 8.14 1p7mA11 TYR 102 HA 0.51 -0.01 0.47 -0.75 4.56 4.77 1p7mA11 TYR 102 HB2 -0.51 0.04 0.16 -0.04 3.06 2.71 1p7mA11 TYR 102 HB3 -0.28 0.17 0.23 -0.04 2.98 3.06 1p7mA11 TYR 102 HD2 -0.31 0.04 -0.07 -0.04 7.15 6.78 1p7mA11 TYR 102 HE2 -0.11 0.00 0.00 -0.04 6.85 6.70 1p7mA11 LEU 103 H 0.13 0.59 -0.12 -0.55 8.37 8.43 1p7mA11 LEU 103 HA 0.01 -0.05 0.44 -0.75 4.35 3.99 1p7mA11 LEU 103 HB2 0.05 0.23 0.19 -0.04 1.64 2.07 1p7mA11 LEU 103 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1p7mA11 LEU 103 HG 0.09 -0.08 0.03 -0.04 1.64 1.64 1p7mA11 LEU 103 HD13 0.10 -0.04 -0.05 -0.04 0.93 0.90 1p7mA11 LEU 103 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 1p7mA11 GLN 104 H 0.03 0.40 -0.41 -0.55 8.47 7.94 1p7mA11 GLN 104 HA -0.02 -0.02 0.39 -0.75 4.36 3.95 1p7mA11 GLN 104 HB2 0.00 0.28 0.26 -0.04 2.15 2.65 1p7mA11 GLN 104 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 1p7mA11 GLN 104 HG2 0.01 0.16 0.14 -0.04 2.40 2.67 1p7mA11 GLN 104 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1p7mA11 GLN 104 HE21 -0.01 0.07 -0.01 -0.04 6.97 6.99 1p7mA11 GLN 104 HE22 -0.01 -0.06 -0.00 -0.04 7.69 7.58 1p7mA11 MET 105 H -0.09 0.45 -0.29 -0.55 8.47 7.99 1p7mA11 MET 105 HA -0.19 0.06 0.45 -0.75 4.52 4.08 1p7mA11 MET 105 HB2 -0.29 0.11 0.19 -0.04 2.15 2.11 1p7mA11 MET 105 HB3 -0.38 0.14 0.05 -0.04 2.03 1.80 1p7mA11 MET 105 HG2 -0.27 0.22 0.11 -0.04 2.63 2.64 1p7mA11 MET 105 HG3 -1.54 -0.12 0.04 -0.04 2.56 0.90 1p7mA11 MET 105 HE3 -0.59 -0.04 -0.08 -0.04 2.10 1.35 1p7mA11 GLU 106 H -0.18 0.44 -0.16 -0.55 8.60 8.15 1p7mA11 GLU 106 HA -0.08 -0.00 0.46 -0.75 4.29 3.91 1p7mA11 GLU 106 HB2 -0.07 0.08 0.19 -0.04 2.09 2.26 1p7mA11 GLU 106 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 1p7mA11 GLU 106 HG2 -0.44 0.14 0.03 -0.04 2.34 2.03 1p7mA11 GLU 106 HG3 -0.09 -0.05 -0.02 -0.04 2.34 2.14 1p7mA11 GLN 107 H -0.05 1.04 0.04 -0.55 8.47 8.95 1p7mA11 GLN 107 HA -0.02 -0.03 0.37 -0.75 4.36 3.93 1p7mA11 GLN 107 HB2 -0.03 0.12 0.13 -0.04 2.15 2.34 1p7mA11 GLN 107 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.97 1p7mA11 GLN 107 HG2 -0.01 0.10 0.06 -0.04 2.40 2.50 1p7mA11 GLN 107 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.25 1p7mA11 GLN 107 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1p7mA11 GLN 107 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1p7mA11 ASN 108 H -0.06 0.19 -0.92 -0.55 8.53 7.19 1p7mA11 ASN 108 HA -0.03 0.08 0.66 -0.75 4.76 4.71 1p7mA11 ASN 108 HB2 -0.08 0.11 0.17 -0.04 2.88 3.03 1p7mA11 ASN 108 HB3 -0.05 -0.09 0.10 -0.04 2.79 2.70 1p7mA11 ASN 108 HD21 -0.05 -0.16 -0.00 -0.04 7.03 6.78 1p7mA11 ASN 108 HD22 -0.07 1.44 0.28 -0.04 7.74 9.35 1p7mA11 GLY 109 H -0.04 0.28 -0.38 -0.55 8.43 7.74 1p7mA11 GLY 109 HA2 -0.02 -0.07 0.36 -0.51 4.01 3.77 1p7mA11 GLY 109 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 1p7mA11 GLU 110 H -0.06 0.57 -0.20 -0.55 8.60 8.36 1p7mA11 GLU 110 HA 0.01 0.17 0.91 -0.75 4.29 4.62 1p7mA11 GLU 110 HB2 -0.03 0.09 -0.11 -0.04 2.09 2.00 1p7mA11 GLU 110 HB3 -0.08 -0.04 0.12 -0.04 1.99 1.95 1p7mA11 GLU 110 HG2 -0.00 -0.06 -0.06 -0.04 2.34 2.18 1p7mA11 GLU 110 HG3 0.04 0.02 -0.13 -0.04 2.34 2.23 1p7mA11 PRO 111 HA 0.11 0.05 0.33 -0.51 4.44 4.42 1p7mA11 PRO 111 HB2 0.16 -0.18 -0.00 -0.04 2.28 2.22 1p7mA11 PRO 111 HB3 0.15 -0.04 0.13 -0.04 2.02 2.22 1p7mA11 PRO 111 HG2 0.09 0.05 0.07 -0.04 2.03 2.20 1p7mA11 PRO 111 HG3 0.07 0.07 0.04 -0.04 2.03 2.18 1p7mA11 PRO 111 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 1p7mA11 PRO 111 HD3 0.03 0.40 0.03 -0.04 3.65 4.07 1p7mA11 PHE 112 H 0.49 0.14 0.21 -0.55 8.34 8.62 1p7mA11 PHE 112 HA 0.45 0.16 0.43 -0.75 4.62 4.91 1p7mA11 PHE 112 HB2 0.19 0.03 0.26 -0.04 3.15 3.58 1p7mA11 PHE 112 HB3 0.20 -0.01 -0.03 -0.04 3.06 3.18 1p7mA11 PHE 112 HD2 0.11 -0.07 0.05 -0.04 7.28 7.33 1p7mA11 PHE 112 HE2 -0.21 0.04 0.02 -0.04 7.38 7.19 1p7mA11 PHE 112 HZ 0.44 0.08 -0.10 -0.04 7.32 7.70 1p7mA11 ALA 113 H 0.30 0.00 -0.18 -0.55 8.40 7.97 1p7mA11 ALA 113 HA 0.04 0.05 0.31 -0.75 4.34 3.99 1p7mA11 ALA 113 HB3 0.30 0.03 -0.20 -0.04 1.41 1.50 1p7mA11 ASP 114 H 0.21 0.10 -0.45 -0.55 8.40 7.71 1p7mA11 ASP 114 HA 0.25 0.07 0.33 -0.75 4.63 4.52 1p7mA11 ASP 114 HB2 0.15 0.17 0.02 -0.04 2.71 3.01 1p7mA11 ASP 114 HB3 0.13 0.04 -0.04 -0.04 2.70 2.78 1p7mA11 PHE 115 H 0.30 0.29 -0.26 -0.55 8.34 8.12 1p7mA11 PHE 115 HA -0.02 0.11 0.49 -0.75 4.62 4.45 1p7mA11 PHE 115 HB2 -0.02 0.00 0.03 -0.04 3.15 3.11 1p7mA11 PHE 115 HB3 -0.03 0.07 0.05 -0.04 3.06 3.11 1p7mA11 PHE 115 HD2 0.14 0.00 -0.05 -0.04 7.28 7.34 1p7mA11 PHE 115 HE2 0.09 -0.09 -0.00 -0.04 7.38 7.33 1p7mA11 PHE 115 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.14 1p7mA11 VAL 116 H -1.31 0.42 -0.08 -0.55 8.24 6.71 1p7mA11 VAL 116 HA -0.33 0.02 0.38 -0.75 4.13 3.44 1p7mA11 VAL 116 HB -0.26 -0.02 -0.04 -0.04 2.12 1.77 1p7mA11 VAL 116 HG13 -0.87 0.03 0.00 -0.04 0.97 0.09 1p7mA11 VAL 116 HG23 -0.42 0.03 0.08 -0.04 0.95 0.60 1p7mA11 TRP 117 H -0.09 0.52 -0.19 -0.55 7.97 7.67 1p7mA11 TRP 117 HA -0.02 0.01 0.30 -0.75 4.62 4.16 1p7mA11 TRP 117 HB2 0.05 0.18 0.09 -0.04 3.23 3.50 1p7mA11 TRP 117 HB3 0.12 -0.04 -0.02 -0.04 3.23 3.25 1p7mA11 TRP 117 HD1 0.05 0.05 -0.10 -0.04 7.22 7.17 1p7mA11 TRP 117 HE1 0.05 0.01 0.09 -0.04 10.20 10.30 1p7mA11 TRP 117 HE3 0.02 -0.08 -0.06 -0.04 7.59 7.43 1p7mA11 TRP 117 HZ2 0.03 -0.20 0.05 -0.04 7.44 7.27 1p7mA11 TRP 117 HZ3 0.02 0.10 -0.33 -0.04 7.13 6.88 1p7mA11 TRP 117 HH2 0.01 0.12 -0.17 -0.04 7.19 7.12 1p7mA11 SER 118 H 0.06 0.24 -0.84 -0.55 8.46 7.37 1p7mA11 SER 118 HA -0.32 0.01 0.46 -0.75 4.49 3.89 1p7mA11 SER 118 HB2 -0.21 0.14 0.20 -0.04 3.95 4.04 1p7mA11 SER 118 HB3 -0.12 -0.08 0.06 -0.04 3.93 3.75 1p7mA11 PHE 119 H -0.01 0.48 0.01 -0.55 8.34 8.27 1p7mA11 PHE 119 HA 0.01 0.05 0.47 -0.75 4.62 4.39 1p7mA11 PHE 119 HB2 -0.00 0.09 0.17 -0.04 3.15 3.37 1p7mA11 PHE 119 HB3 0.02 -0.10 0.06 -0.04 3.06 3.00 1p7mA11 PHE 119 HD2 0.11 0.01 -0.01 -0.04 7.28 7.34 1p7mA11 PHE 119 HE2 0.17 -0.01 -0.05 -0.04 7.38 7.45 1p7mA11 PHE 119 HZ 0.07 0.00 -0.02 -0.04 7.32 7.33 1p7mA11 VAL 120 H 0.07 0.37 -0.35 -0.55 8.24 7.78 1p7mA11 VAL 120 HA 0.07 0.08 0.63 -0.75 4.13 4.16 1p7mA11 VAL 120 HB 0.02 -0.08 0.02 -0.04 2.12 2.05 1p7mA11 VAL 120 HG13 0.24 0.06 -0.04 -0.04 0.97 1.18 1p7mA11 VAL 120 HG23 0.06 0.00 0.06 -0.04 0.95 1.03 1p7mA11 ASN 121 H -0.10 0.33 -0.78 -0.55 8.53 7.42 1p7mA11 ASN 121 HA -0.31 0.04 0.30 -0.75 4.76 4.03 1p7mA11 ASN 121 HB2 0.01 -0.04 -0.26 -0.04 2.88 2.55 1p7mA11 ASN 121 HB3 0.04 0.12 0.18 -0.04 2.79 3.09 1p7mA11 ASN 121 HD21 0.07 -0.06 0.02 -0.04 7.03 7.02 1p7mA11 ASN 121 HD22 0.02 0.03 0.03 -0.04 7.74 7.77 1p7mA11 HIS 122 H -0.27 0.74 -0.05 -0.55 8.41 8.28 1p7mA11 HIS 122 HA 0.26 -0.08 0.26 -0.75 4.63 4.31 1p7mA11 HIS 122 HB2 -0.03 0.09 0.07 -0.04 3.26 3.36 1p7mA11 HIS 122 HB3 -0.12 -0.09 0.09 -0.04 3.20 3.04 1p7mA11 HIS 122 HD2 0.08 -0.05 -0.21 -0.04 6.97 6.75 1p7mA11 HIS 122 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 1p7mA11 GLN 123 H 0.20 0.32 -0.64 -0.55 8.47 7.80 1p7mA11 GLN 123 HA 0.10 0.10 0.88 -0.75 4.36 4.68 1p7mA11 GLN 123 HB2 0.09 0.05 0.03 -0.04 2.15 2.28 1p7mA11 GLN 123 HB3 0.07 -0.05 0.07 -0.04 2.02 2.07 1p7mA11 GLN 123 HG2 0.10 0.13 -0.55 -0.04 2.40 2.04 1p7mA11 GLN 123 HG3 0.08 -0.02 0.00 -0.04 2.39 2.42 1p7mA11 GLN 123 HE21 0.03 0.10 0.05 -0.04 6.97 7.11 1p7mA11 GLN 123 HE22 0.02 -0.11 0.03 -0.04 7.69 7.60 1p7mA11 PRO 124 HA 0.19 0.13 0.44 -0.51 4.44 4.68 1p7mA11 PRO 124 HB2 0.06 -0.02 -0.07 -0.04 2.28 2.22 1p7mA11 PRO 124 HB3 0.12 0.06 0.07 -0.04 2.02 2.22 1p7mA11 PRO 124 HG2 0.05 -0.02 0.06 -0.04 2.03 2.09 1p7mA11 PRO 124 HG3 0.06 0.01 0.06 -0.04 2.03 2.12 1p7mA11 PRO 124 HD2 0.07 0.08 0.24 -0.04 3.68 4.03 1p7mA11 PRO 124 HD3 0.08 0.13 0.15 -0.04 3.65 3.98 1p7mA11 GLN 125 H 0.05 0.54 0.35 -0.55 8.47 8.85 1p7mA11 GLN 125 HA 0.03 0.15 0.95 -0.75 4.36 4.74 1p7mA11 GLN 125 HB2 0.03 0.08 0.04 -0.04 2.15 2.25 1p7mA11 GLN 125 HB3 0.01 -0.09 0.09 -0.04 2.02 1.99 1p7mA11 GLN 125 HG2 0.03 0.04 0.06 -0.04 2.40 2.48 1p7mA11 GLN 125 HG3 0.03 -0.11 -0.05 -0.04 2.39 2.21 1p7mA11 GLN 125 HE21 0.02 -0.06 0.09 -0.04 6.97 6.98 1p7mA11 GLN 125 HE22 0.01 0.95 0.17 -0.04 7.69 8.77 1p7mA11 MET 126 H 0.01 0.20 0.13 -0.55 8.47 8.26 1p7mA11 MET 126 HA -0.05 0.13 0.90 -0.75 4.52 4.74 1p7mA11 MET 126 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 1p7mA11 MET 126 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 1p7mA11 MET 126 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 1p7mA11 MET 126 HG3 -0.02 0.03 -0.19 -0.04 2.56 2.34 1p7mA11 MET 126 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1p7mA11 THR 127 H -0.06 0.75 0.33 -0.55 8.28 8.75 1p7mA11 THR 127 HA 0.00 0.05 0.47 -0.75 4.39 4.16 1p7mA11 THR 127 HB -0.04 0.23 0.13 -0.04 4.32 4.60 1p7mA11 THR 127 HG23 -0.01 -0.09 -0.09 -0.04 1.22 0.99 1p7mA11 GLN 128 H -0.05 0.06 0.00 -0.55 8.47 7.93 1p7mA11 GLN 128 HA -0.01 -0.06 0.26 -0.75 4.36 3.79 1p7mA11 GLN 128 HB2 -0.01 0.25 -0.09 -0.04 2.15 2.26 1p7mA11 GLN 128 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.08 1p7mA11 GLN 128 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 1p7mA11 GLN 128 HG3 -0.01 -0.02 -0.41 -0.04 2.39 1.91 1p7mA11 GLN 128 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1p7mA11 GLN 128 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1p7mA11 ALA 129 H -0.04 0.06 -0.27 -0.55 8.40 7.60 1p7mA11 ALA 129 HA -0.04 0.19 0.83 -0.75 4.34 4.57 1p7mA11 ALA 129 HB3 -0.05 0.05 -0.17 -0.04 1.41 1.19 1p7mA11 THR 130 H -0.05 0.06 0.14 -0.55 8.28 7.88 1p7mA11 THR 130 HA -0.05 0.47 0.71 -0.75 4.39 4.77 1p7mA11 THR 130 HB -0.05 0.02 0.04 -0.04 4.32 4.29 1p7mA11 THR 130 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.05 1p7mA11 THR 131 H -0.08 0.02 0.14 -0.55 8.28 7.81 1p7mA11 THR 131 HA -0.13 0.27 0.85 -0.75 4.39 4.62 1p7mA11 THR 131 HB -0.09 -0.04 0.14 -0.04 4.32 4.29 1p7mA11 THR 131 HG23 -0.07 0.08 -0.20 -0.04 1.22 0.99 1p7mA11 LEU 132 H -0.17 0.21 0.15 -0.55 8.37 8.01 1p7mA11 LEU 132 HA -0.23 0.15 0.39 -0.75 4.35 3.91 1p7mA11 LEU 132 HB2 -0.13 0.00 0.08 -0.04 1.64 1.55 1p7mA11 LEU 132 HB3 -0.17 0.06 0.07 -0.04 1.64 1.56 1p7mA11 LEU 132 HG -0.27 -0.03 0.14 -0.04 1.64 1.45 1p7mA11 LEU 132 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.69 1p7mA11 LEU 132 HD23 -0.67 -0.00 -0.01 -0.04 0.89 0.17 1p7mA11 SER 133 H -0.09 0.03 -0.29 -0.55 8.46 7.56 1p7mA11 SER 133 HA -0.06 0.14 0.45 -0.75 4.49 4.26 1p7mA11 SER 133 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.90 1p7mA11 SER 133 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.79 1p7mA11 GLU 134 H -0.08 0.39 -0.66 -0.55 8.60 7.70 1p7mA11 GLU 134 HA -0.05 0.18 0.71 -0.75 4.29 4.38 1p7mA11 GLU 134 HB2 -0.07 -0.14 0.21 -0.04 2.09 2.05 1p7mA11 GLU 134 HB3 -0.04 0.11 0.26 -0.04 1.99 2.27 1p7mA11 GLU 134 HG2 -0.05 -0.10 -0.13 -0.04 2.34 2.01 1p7mA11 GLU 134 HG3 -0.05 -0.04 0.07 -0.04 2.34 2.28 1p7mA11 ILE 135 H -0.07 0.26 -0.53 -0.55 8.25 7.35 1p7mA11 ILE 135 HA -0.02 0.19 0.75 -0.75 4.18 4.35 1p7mA11 ILE 135 HB -0.08 0.19 0.23 -0.04 1.89 2.19 1p7mA11 ILE 135 HG12 -0.10 0.00 -0.19 -0.04 1.49 1.16 1p7mA11 ILE 135 HG13 -0.17 -0.17 -0.01 -0.04 1.21 0.81 1p7mA11 ILE 135 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 1p7mA11 ILE 135 HD13 0.01 0.07 0.01 -0.04 0.88 0.93 1p7mA11 PRO 136 HA -0.09 0.05 0.43 -0.51 4.44 4.32 1p7mA11 PRO 136 HB2 -0.02 -0.09 -0.11 -0.04 2.28 2.01 1p7mA11 PRO 136 HB3 -0.03 0.07 0.04 -0.04 2.02 2.06 1p7mA11 PRO 136 HG2 0.03 -0.04 0.02 -0.04 2.03 2.00 1p7mA11 PRO 136 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1p7mA11 PRO 136 HD2 0.03 0.05 0.21 -0.04 3.68 3.94 1p7mA11 PRO 136 HD3 -0.01 0.42 0.20 -0.04 3.65 4.21 1p7mA11 THR 137 H -0.15 0.16 0.13 -0.55 8.28 7.88 1p7mA11 THR 137 HA -0.75 0.22 0.77 -0.75 4.39 3.88 1p7mA11 THR 137 HB -0.28 -0.07 0.09 -0.04 4.32 4.01 1p7mA11 THR 137 HG23 -0.40 0.04 -0.11 -0.04 1.22 0.72 1p7mA11 SER 138 H -0.06 0.10 -0.22 -0.55 8.46 7.74 1p7mA11 SER 138 HA 0.01 0.15 0.80 -0.75 4.49 4.69 1p7mA11 SER 138 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 1p7mA11 SER 138 HB3 -0.01 0.04 0.02 -0.04 3.93 3.93 1p7mA11 THR 139 H 0.05 0.13 -0.01 -0.55 8.28 7.90 1p7mA11 THR 139 HA 0.02 0.33 0.89 -0.75 4.39 4.88 1p7mA11 THR 139 HB 0.04 -0.03 0.03 -0.04 4.32 4.32 1p7mA11 THR 139 HG23 0.05 0.05 -0.17 -0.04 1.22 1.11 1p7mA11 PRO 140 HA -0.00 0.08 0.35 -0.51 4.44 4.35 1p7mA11 PRO 140 HB2 0.04 0.12 -0.01 -0.04 2.28 2.39 1p7mA11 PRO 140 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1p7mA11 PRO 140 HG2 0.03 0.06 0.10 -0.04 2.03 2.19 1p7mA11 PRO 140 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 1p7mA11 PRO 140 HD2 0.02 0.13 0.24 -0.04 3.68 4.03 1p7mA11 PRO 140 HD3 0.02 0.21 0.18 -0.04 3.65 4.02 1p7mA11 ALA 141 H 0.02 0.14 -0.26 -0.55 8.40 7.76 1p7mA11 ALA 141 HA -0.02 0.16 0.44 -0.75 4.34 4.17 1p7mA11 ALA 141 HB3 0.05 0.04 -0.07 -0.04 1.41 1.39 1p7mA11 SER 142 H 0.02 0.05 -0.27 -0.55 8.46 7.71 1p7mA11 SER 142 HA 0.04 0.09 0.28 -0.75 4.49 4.15 1p7mA11 SER 142 HB2 0.11 0.02 -0.11 -0.04 3.95 3.93 1p7mA11 SER 142 HB3 0.11 0.04 -0.04 -0.04 3.93 4.00 1p7mA11 ASP 143 H -0.03 0.73 -0.21 -0.55 8.40 8.34 1p7mA11 ASP 143 HA -0.03 -0.02 0.40 -0.75 4.63 4.22 1p7mA11 ASP 143 HB2 -0.02 0.00 -0.01 -0.04 2.71 2.65 1p7mA11 ASP 143 HB3 -0.06 0.15 0.05 -0.04 2.70 2.81 1p7mA11 ALA 144 H -0.22 0.39 -0.39 -0.55 8.40 7.63 1p7mA11 ALA 144 HA -0.39 0.01 0.44 -0.75 4.34 3.65 1p7mA11 ALA 144 HB3 -1.68 0.04 0.13 -0.04 1.41 -0.15 1p7mA11 LEU 145 H -0.21 0.48 -0.18 -0.55 8.37 7.91 1p7mA11 LEU 145 HA 0.08 0.02 0.43 -0.75 4.35 4.12 1p7mA11 LEU 145 HB2 0.01 0.09 0.19 -0.04 1.64 1.88 1p7mA11 LEU 145 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1p7mA11 LEU 145 HG 0.22 -0.03 0.02 -0.04 1.64 1.81 1p7mA11 LEU 145 HD13 0.09 0.06 -0.04 -0.04 0.93 1.00 1p7mA11 LEU 145 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1p7mA11 SER 146 H -0.05 0.49 -0.19 -0.55 8.46 8.16 1p7mA11 SER 146 HA -0.01 0.12 0.41 -0.75 4.49 4.26 1p7mA11 SER 146 HB2 -0.03 0.08 0.13 -0.04 3.95 4.10 1p7mA11 SER 146 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.81 1p7mA11 LYS 147 H -0.07 0.45 -0.15 -0.55 8.42 8.10 1p7mA11 LYS 147 HA -0.01 0.04 0.51 -0.75 4.32 4.09 1p7mA11 LYS 147 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 1p7mA11 LYS 147 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.81 1p7mA11 LYS 147 HG2 -0.11 0.13 0.24 -0.04 1.46 1.68 1p7mA11 LYS 147 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.35 1p7mA11 LYS 147 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1p7mA11 LYS 147 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1p7mA11 LYS 147 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1p7mA11 LYS 147 HE3 -0.08 0.05 0.08 -0.04 2.99 3.00 1p7mA11 ALA 148 H -0.06 0.60 -0.11 -0.55 8.40 8.28 1p7mA11 ALA 148 HA -0.02 0.04 0.46 -0.75 4.34 4.07 1p7mA11 ALA 148 HB3 0.03 -0.01 0.08 -0.04 1.41 1.46 1p7mA11 LEU 149 H -0.03 0.86 -0.03 -0.55 8.37 8.62 1p7mA11 LEU 149 HA -0.04 0.01 0.43 -0.75 4.35 3.99 1p7mA11 LEU 149 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 1p7mA11 LEU 149 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1p7mA11 LEU 149 HG 0.01 0.02 0.12 -0.04 1.64 1.74 1p7mA11 LEU 149 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 1p7mA11 LEU 149 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.68 1p7mA11 LYS 150 H 0.02 0.51 -0.18 -0.55 8.42 8.21 1p7mA11 LYS 150 HA 0.09 0.28 0.46 -0.75 4.32 4.39 1p7mA11 LYS 150 HB2 0.02 0.06 0.16 -0.04 1.87 2.07 1p7mA11 LYS 150 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 1p7mA11 LYS 150 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.31 1p7mA11 LYS 150 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1p7mA11 LYS 150 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.57 1p7mA11 LYS 150 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 1p7mA11 LYS 150 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1p7mA11 LYS 150 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1p7mA11 LYS 151 H 0.01 0.48 -0.31 -0.55 8.42 8.05 1p7mA11 LYS 151 HA 0.01 0.01 0.47 -0.75 4.32 4.06 1p7mA11 LYS 151 HB2 -0.02 0.11 0.15 -0.04 1.87 2.08 1p7mA11 LYS 151 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.74 1p7mA11 LYS 151 HG2 0.00 0.02 0.12 -0.04 1.46 1.56 1p7mA11 LYS 151 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 1p7mA11 LYS 151 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1p7mA11 LYS 151 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1p7mA11 LYS 151 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 1p7mA11 LYS 151 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1p7mA11 ARG 152 H 0.01 0.37 -0.43 -0.55 8.46 7.86 1p7mA11 ARG 152 HA -0.02 0.05 0.47 -0.75 4.34 4.07 1p7mA11 ARG 152 HB2 -0.08 0.19 0.16 -0.04 1.90 2.14 1p7mA11 ARG 152 HB3 0.14 -0.03 -0.01 -0.04 1.80 1.85 1p7mA11 ARG 152 HG2 -0.14 -0.04 0.02 -0.04 1.67 1.47 1p7mA11 ARG 152 HG3 -0.08 0.00 0.09 -0.04 1.67 1.64 1p7mA11 ARG 152 HD2 -0.45 -0.07 -0.03 -0.04 3.22 2.62 1p7mA11 ARG 152 HD3 -0.23 -0.02 -0.03 -0.04 3.22 2.90 1p7mA11 GLY 153 H 0.05 0.27 -0.93 -0.55 8.43 7.27 1p7mA11 GLY 153 HA2 0.03 -0.01 0.21 -0.51 4.01 3.73 1p7mA11 GLY 153 HA3 0.02 0.07 0.58 -0.51 4.01 4.17 1p7mA11 PHE 154 H 0.19 0.37 -0.03 -0.55 8.34 8.32 1p7mA11 PHE 154 HA 0.09 0.10 0.77 -0.75 4.62 4.82 1p7mA11 PHE 154 HB2 0.08 0.12 0.02 -0.04 3.15 3.32 1p7mA11 PHE 154 HB3 0.06 -0.11 -0.16 -0.04 3.06 2.81 1p7mA11 PHE 154 HD2 0.16 0.12 -0.16 -0.04 7.28 7.36 1p7mA11 PHE 154 HE2 0.24 -0.03 -0.08 -0.04 7.38 7.48 1p7mA11 PHE 154 HZ -0.18 -0.03 -0.03 -0.04 7.32 7.04 1p7mA11 LYS 155 H 0.07 0.17 0.02 -0.55 8.42 8.13 1p7mA11 LYS 155 HA 0.11 0.12 0.62 -0.75 4.32 4.41 1p7mA11 LYS 155 HB2 0.24 0.05 0.03 -0.04 1.87 2.14 1p7mA11 LYS 155 HB3 0.16 -0.12 0.08 -0.04 1.79 1.88 1p7mA11 LYS 155 HG2 0.04 0.00 -0.09 -0.04 1.46 1.37 1p7mA11 LYS 155 HG3 0.06 0.09 -0.20 -0.04 1.46 1.37 1p7mA11 LYS 155 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 1p7mA11 LYS 155 HD3 0.10 0.01 0.00 -0.04 1.68 1.75 1p7mA11 LYS 155 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 1p7mA11 LYS 155 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1p7mA11 PHE 156 H -0.11 0.09 0.09 -0.55 8.34 7.85 1p7mA11 PHE 156 HA 0.02 -0.07 0.37 -0.75 4.62 4.19 1p7mA11 PHE 156 HB2 0.03 0.23 -0.16 -0.04 3.15 3.22 1p7mA11 PHE 156 HB3 0.00 -0.01 0.22 -0.04 3.06 3.23 1p7mA11 PHE 156 HD2 -0.01 0.03 -0.12 -0.04 7.28 7.13 1p7mA11 PHE 156 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.32 1p7mA11 PHE 156 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.17 1p7mA11 VAL 157 H 0.03 0.04 -0.13 -0.55 8.24 7.64 1p7mA11 VAL 157 HA 0.06 0.17 0.64 -0.75 4.13 4.25 1p7mA11 VAL 157 HB 0.01 -0.04 0.01 -0.04 2.12 2.06 1p7mA11 VAL 157 HG13 0.15 0.13 -0.67 -0.04 0.97 0.54 1p7mA11 VAL 157 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 1p7mA11 GLY 158 H 0.03 0.11 -0.06 -0.55 8.43 7.97 1p7mA11 GLY 158 HA2 0.00 0.13 0.35 -0.51 4.01 3.98 1p7mA11 GLY 158 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 1p7mA11 THR 159 H 0.02 0.18 0.18 -0.55 8.28 8.11 1p7mA11 THR 159 HA 0.04 0.13 0.42 -0.75 4.39 4.22 1p7mA11 THR 159 HB 0.02 -0.00 0.08 -0.04 4.32 4.37 1p7mA11 THR 159 HG23 0.02 0.09 0.07 -0.04 1.22 1.36 1p7mA11 THR 160 H 0.06 0.02 -0.30 -0.55 8.28 7.52 1p7mA11 THR 160 HA 0.18 0.17 0.49 -0.75 4.39 4.47 1p7mA11 THR 160 HB 0.16 0.06 -0.00 -0.04 4.32 4.50 1p7mA11 THR 160 HG23 0.04 0.02 -0.00 -0.04 1.22 1.23 1p7mA11 ILE 161 H 0.10 0.05 -0.47 -0.55 8.25 7.38 1p7mA11 ILE 161 HA 0.12 0.07 0.28 -0.75 4.18 3.89 1p7mA11 ILE 161 HB 0.06 0.14 -0.21 -0.04 1.89 1.84 1p7mA11 ILE 161 HG12 0.08 -0.21 -0.11 -0.04 1.49 1.22 1p7mA11 ILE 161 HG13 0.09 -0.01 -0.27 -0.04 1.21 0.97 1p7mA11 ILE 161 HG23 0.04 0.03 -0.10 -0.04 0.93 0.85 1p7mA11 ILE 161 HD13 0.10 0.00 -0.29 -0.04 0.88 0.65 1p7mA11 CYS 162 H 0.09 0.48 -0.31 -0.55 8.50 8.22 1p7mA11 CYS 162 HA 0.10 0.04 0.34 -0.75 4.58 4.30 1p7mA11 CYS 162 HB2 0.08 0.06 0.13 -0.04 2.97 3.20 1p7mA11 CYS 162 HB3 0.06 -0.06 0.13 -0.04 2.97 3.07 1p7mA11 TYR 163 H 0.24 0.48 -0.24 -0.55 8.29 8.21 1p7mA11 TYR 163 HA 0.06 -0.03 0.39 -0.75 4.56 4.22 1p7mA11 TYR 163 HB2 0.04 -0.09 -0.02 -0.04 3.06 2.95 1p7mA11 TYR 163 HB3 0.05 0.18 0.22 -0.04 2.98 3.39 1p7mA11 TYR 163 HD2 0.07 0.05 0.03 -0.04 7.15 7.25 1p7mA11 TYR 163 HE2 0.12 -0.01 -0.08 -0.04 6.85 6.84 1p7mA11 SER 164 H 0.16 0.68 -0.14 -0.55 8.46 8.61 1p7mA11 SER 164 HA -0.66 0.00 0.36 -0.75 4.49 3.44 1p7mA11 SER 164 HB2 0.07 0.07 0.09 -0.04 3.95 4.14 1p7mA11 SER 164 HB3 0.00 -0.08 0.02 -0.04 3.93 3.83 1p7mA11 PHE 165 H 0.10 0.59 -0.32 -0.55 8.34 8.16 1p7mA11 PHE 165 HA -0.10 -0.02 0.33 -0.75 4.62 4.08 1p7mA11 PHE 165 HB2 -0.07 -0.03 0.03 -0.04 3.15 3.04 1p7mA11 PHE 165 HB3 -0.06 0.17 0.15 -0.04 3.06 3.28 1p7mA11 PHE 165 HD2 -0.09 0.04 -0.04 -0.04 7.28 7.15 1p7mA11 PHE 165 HE2 -0.15 -0.04 -0.08 -0.04 7.38 7.07 1p7mA11 PHE 165 HZ -0.24 -0.01 -0.08 -0.04 7.32 6.94 1p7mA11 MET 166 H -0.07 0.49 -0.22 -0.55 8.47 8.12 1p7mA11 MET 166 HA -0.75 -0.04 0.35 -0.75 4.52 3.33 1p7mA11 MET 166 HB2 -0.10 0.14 0.07 -0.04 2.15 2.22 1p7mA11 MET 166 HB3 -0.14 -0.05 -0.07 -0.04 2.03 1.73 1p7mA11 MET 166 HG2 -0.01 -0.05 -0.06 -0.04 2.63 2.48 1p7mA11 MET 166 HG3 0.18 0.29 0.05 -0.04 2.56 3.04 1p7mA11 MET 166 HE3 -0.04 0.02 -0.12 -0.04 2.10 1.91 1p7mA11 GLN 167 H -0.32 0.47 -0.39 -0.55 8.47 7.69 1p7mA11 GLN 167 HA -0.02 0.03 0.32 -0.75 4.36 3.94 1p7mA11 GLN 167 HB2 -0.47 0.08 0.09 -0.04 2.15 1.81 1p7mA11 GLN 167 HB3 -0.12 0.06 0.08 -0.04 2.02 2.00 1p7mA11 GLN 167 HG2 0.44 -0.08 -0.05 -0.04 2.40 2.66 1p7mA11 GLN 167 HG3 0.41 0.00 -0.08 -0.04 2.39 2.69 1p7mA11 GLN 167 HE21 0.22 0.06 -0.06 -0.04 6.97 7.15 1p7mA11 GLN 167 HE22 0.31 -0.09 -0.04 -0.04 7.69 7.83 1p7mA11 ALA 168 H -0.24 0.39 -0.18 -0.55 8.40 7.82 1p7mA11 ALA 168 HA 0.01 0.10 0.64 -0.75 4.34 4.33 1p7mA11 ALA 168 HB3 -0.37 -0.01 0.03 -0.04 1.41 1.02 1p7mA11 CYS 169 H -0.46 0.53 -0.04 -0.55 8.50 7.98 1p7mA11 CYS 169 HA -0.21 -0.03 0.27 -0.75 4.58 3.85 1p7mA11 CYS 169 HB2 -1.24 0.24 0.09 -0.04 2.97 2.03 1p7mA11 CYS 169 HB3 -0.60 -0.09 -0.12 -0.04 2.97 2.12 1p7mA11 GLY 170 H -0.13 0.20 -0.76 -0.55 8.43 7.18 1p7mA11 GLY 170 HA2 0.03 0.02 0.07 -0.51 4.01 3.62 1p7mA11 GLY 170 HA3 0.03 0.49 0.60 -0.51 4.01 4.61 1p7mA11 LEU 171 H -0.27 0.03 -0.31 -0.55 8.37 7.27 1p7mA11 LEU 171 HA -0.17 0.08 0.30 -0.75 4.35 3.81 1p7mA11 LEU 171 HB2 -0.29 -0.01 0.05 -0.04 1.64 1.34 1p7mA11 LEU 171 HB3 -0.20 -0.01 -0.02 -0.04 1.64 1.36 1p7mA11 LEU 171 HG -0.70 0.03 -0.18 -0.04 1.64 0.76 1p7mA11 LEU 171 HD13 -0.43 -0.03 -0.10 -0.04 0.93 0.32 1p7mA11 LEU 171 HD23 -1.14 0.01 -0.12 -0.04 0.89 -0.41 1p7mA11 VAL 172 H -0.08 0.21 -0.33 -0.55 8.24 7.49 1p7mA11 VAL 172 HA -0.01 0.24 1.00 -0.75 4.13 4.60 1p7mA11 VAL 172 HB 0.01 -0.01 -0.11 -0.04 2.12 1.97 1p7mA11 VAL 172 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1p7mA11 VAL 172 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1p7mA11 ASN 173 H -0.06 0.88 0.42 -0.55 8.53 9.23 1p7mA11 ASN 173 HA -0.15 0.23 0.91 -0.75 4.76 4.99 1p7mA11 ASN 173 HB2 -0.19 -0.07 0.05 -0.04 2.88 2.63 1p7mA11 ASN 173 HB3 -0.34 -0.07 0.13 -0.04 2.79 2.47 1p7mA11 ASN 173 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.80 1p7mA11 ASN 173 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 1p7mA11 ASP 174 H -0.75 0.19 0.17 -0.55 8.40 7.47 1p7mA11 ASP 174 HA -0.73 -0.04 0.42 -0.75 4.63 3.52 1p7mA11 ASP 174 HB2 -0.14 -0.03 0.63 -0.04 2.71 3.13 1p7mA11 ASP 174 HB3 -0.13 -0.04 0.23 -0.04 2.70 2.72 1p7mA11 HIS 175 H -0.89 0.13 0.11 -0.55 8.41 7.21 1p7mA11 HIS 175 HA -0.14 0.15 0.30 -0.75 4.63 4.19 1p7mA11 HIS 175 HB2 -0.20 -0.10 0.03 -0.04 3.26 2.95 1p7mA11 HIS 175 HB3 -0.27 0.00 0.03 -0.04 3.20 2.91 1p7mA11 HIS 175 HD2 -0.23 0.07 -0.05 -0.04 6.97 6.72 1p7mA11 HIS 175 HE1 -0.23 0.07 0.04 -0.04 7.75 7.59 1p7mA11 VAL 176 H -0.07 -0.06 -0.27 -0.55 8.24 7.29 1p7mA11 VAL 176 HA -0.11 0.19 0.37 -0.75 4.13 3.83 1p7mA11 VAL 176 HB -0.12 0.24 0.02 -0.04 2.12 2.21 1p7mA11 VAL 176 HG13 -0.29 -0.06 -0.38 -0.04 0.97 0.20 1p7mA11 VAL 176 HG23 -0.10 -0.02 -0.31 -0.04 0.95 0.47 1p7mA11 VAL 177 H -0.04 -0.10 -0.30 -0.55 8.24 7.24 1p7mA11 VAL 177 HA 0.14 -0.14 0.38 -0.75 4.13 3.76 1p7mA11 VAL 177 HB -0.02 0.24 -0.28 -0.04 2.12 2.02 1p7mA11 VAL 177 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1p7mA11 VAL 177 HG23 -0.00 -0.06 -0.37 -0.04 0.95 0.47 1p7mA11 GLY 178 H 0.23 0.03 0.12 -0.55 8.43 8.26 1p7mA11 GLY 178 HA2 -0.19 0.09 0.34 -0.51 4.01 3.73 1p7mA11 GLY 178 HA3 -0.06 0.15 0.65 -0.51 4.01 4.24 1p7mA11 CYS 179 H 0.18 -0.05 0.03 -0.55 8.50 8.11 1p7mA11 CYS 179 HA -0.00 0.49 0.71 -0.75 4.58 5.02 1p7mA11 CYS 179 HB2 0.03 0.02 -0.10 -0.04 2.97 2.87 1p7mA11 CYS 179 HB3 0.04 -0.15 0.04 -0.04 2.97 2.86 1p7mA11 CYS 180 H 0.04 0.27 0.12 -0.55 8.50 8.37 1p7mA11 CYS 180 HA -0.00 0.14 0.24 -0.75 4.58 4.21 1p7mA11 CYS 180 HB2 0.10 -0.16 0.07 -0.04 2.97 2.93 1p7mA11 CYS 180 HB3 0.05 0.06 -0.07 -0.04 2.97 2.97 1p7mA11 CYS 181 H 0.21 -0.01 -0.22 -0.55 8.50 7.93 1p7mA11 CYS 181 HA 0.02 0.16 0.46 -0.75 4.58 4.47 1p7mA11 CYS 181 HB2 -0.16 -0.09 -0.01 -0.04 2.97 2.67 1p7mA11 CYS 181 HB3 -0.16 0.10 0.12 -0.04 2.97 2.98 1p7mA11 TYR 182 H 0.06 0.43 -1.17 -0.55 8.29 7.07 1p7mA11 TYR 182 HA -0.10 0.20 0.83 -0.75 4.56 4.73 1p7mA11 TYR 182 HB2 -0.37 -0.03 -0.01 -0.04 3.06 2.60 1p7mA11 TYR 182 HB3 -0.18 -0.09 0.15 -0.04 2.98 2.83 1p7mA11 TYR 182 HD2 -0.14 -0.11 -0.05 -0.04 7.15 6.81 1p7mA11 TYR 182 HE2 -0.08 -0.02 -0.01 -0.04 6.85 6.70 1p7mA11 PRO 183 HA -0.22 0.10 0.59 -0.51 4.44 4.40 1p7mA11 PRO 183 HB2 -0.04 0.14 0.00 -0.04 2.28 2.33 1p7mA11 PRO 183 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 1p7mA11 PRO 183 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 1p7mA11 PRO 183 HG3 -0.00 0.10 0.01 -0.04 2.03 2.09 1p7mA11 PRO 183 HD2 0.10 0.08 0.05 -0.04 3.68 3.87 1p7mA11 PRO 183 HD3 0.04 0.21 -0.55 -0.04 3.65 3.31 1p7mA11 GLY 184 H 0.02 0.18 0.00 -0.55 8.43 8.09 1p7mA11 GLY 184 HA2 0.05 0.02 0.36 -0.51 4.01 3.93 1p7mA11 GLY 184 HA3 0.08 0.05 0.37 -0.51 4.01 4.01 1p7mA11 ASN 185 H -0.09 0.83 -0.42 -0.55 8.53 8.30 1p7mA11 ASN 185 HA -0.02 0.17 0.84 -0.75 4.76 4.99 1p7mA11 ASN 185 HB2 -0.07 -0.13 0.21 -0.04 2.88 2.85 1p7mA11 ASN 185 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.73 1p7mA11 ASN 185 HD21 -0.00 0.10 -0.13 -0.04 7.03 6.95 1p7mA11 ASN 185 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 1p7mA11 LYS 186 H -0.08 0.09 0.10 -0.55 8.42 7.97 1p7mA11 LYS 186 HA -0.04 0.13 0.48 -0.75 4.32 4.15 1p7mA11 LYS 186 HB2 -0.08 -0.01 0.12 -0.04 1.87 1.86 1p7mA11 LYS 186 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.72 1p7mA11 LYS 186 HG2 -0.05 0.01 0.02 -0.04 1.46 1.41 1p7mA11 LYS 186 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 1p7mA11 LYS 186 HD2 -0.05 -0.07 -0.09 -0.04 1.69 1.44 1p7mA11 LYS 186 HD3 -0.07 0.01 0.07 -0.04 1.68 1.65 1p7mA11 LYS 186 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1p7mA11 LYS 186 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1p7mA11 PRO 187 HA -0.02 0.12 0.17 -0.51 4.44 4.20 1p7mA11 PRO 187 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1p7mA11 PRO 187 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1p7mA11 PRO 187 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1p7mA11 PRO 187 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1p7mA11 PRO 187 HD2 -0.03 0.06 0.16 -0.04 3.68 3.83 1p7mA11 PRO 187 HD3 -0.02 0.18 0.16 -0.04 3.65 3.93