============================================================================= 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 1.040 139.830 26.060 -10.737 -99.200 -91.000 TRP6 6 1.020 140.775 23.871 -10.977 -99.200 -91.000 TYR 13 0.840 137.508 26.829 -6.319 -99.200 -91.000 TYR 16 0.840 142.239 23.962 -2.432 -99.200 -91.000 HIS 17 0.900 145.719 30.714 -5.064 -99.200 -91.000 TRP 21 1.040 145.504 24.802 -6.073 -99.200 -91.000 TRP6 21 1.020 143.283 25.271 -6.841 -99.200 -91.000 PHE 32 1.000 143.127 6.624 3.671 -99.200 -91.000 TRP 46 1.040 138.039 21.911 -4.693 -99.200 -91.000 TRP6 46 1.020 139.633 20.531 -3.555 -99.200 -91.000 TYR 56 0.840 133.667 11.239 3.385 -99.200 -91.000 PHE 60 1.000 132.704 7.886 5.767 -99.200 -91.000 HIS 61 0.900 134.980 13.678 13.540 -99.200 -91.000 PHE 63 1.000 141.841 13.844 12.508 -99.200 -91.000 HIS 88 0.900 124.321 7.416 -3.563 -99.200 -91.000 TYR 102 0.840 148.001 4.483 4.834 -99.200 -91.000 PHE 112 1.000 148.993 6.825 -0.649 -99.200 -91.000 PHE 115 1.000 152.925 6.650 -3.802 -99.200 -91.000 TRP 117 1.040 157.180 14.605 -1.463 -99.200 -91.000 TRP6 117 1.020 157.580 16.707 -2.542 -99.200 -91.000 PHE 119 1.000 155.954 6.870 -9.626 -99.200 -91.000 HIS 122 0.900 162.322 13.457 -1.704 -99.200 -91.000 PHE 154 1.000 145.244 3.248 -1.852 -99.200 -91.000 PHE 156 1.000 135.322 5.054 -7.527 -99.200 -91.000 TYR 163 0.840 145.393 18.397 -13.279 -99.200 -91.000 PHE 165 1.000 148.430 12.754 -4.542 -99.200 -91.000 HIS 175 0.900 148.126 27.449 -7.931 -99.200 -91.000 TYR 182 0.840 154.786 32.088 -12.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7mA22 MET 1 HA -0.03 -0.09 0.20 -0.75 4.52 3.84 1p7mA22 MET 1 HB2 -0.01 0.21 -0.09 -0.04 2.15 2.22 1p7mA22 MET 1 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.96 1p7mA22 MET 1 HG2 -0.00 -0.09 -0.06 -0.04 2.63 2.43 1p7mA22 MET 1 HG3 0.00 0.00 -0.35 -0.04 2.56 2.18 1p7mA22 MET 1 HE3 0.04 0.08 -0.15 -0.04 2.10 2.03 1p7mA22 GLU 2 H -0.04 0.34 0.22 -0.55 8.60 8.58 1p7mA22 GLU 2 HA -0.03 0.10 0.80 -0.75 4.29 4.40 1p7mA22 GLU 2 HB2 -0.04 0.04 0.03 -0.04 2.09 2.07 1p7mA22 GLU 2 HB3 -0.04 -0.05 -0.17 -0.04 1.99 1.69 1p7mA22 GLU 2 HG2 -0.04 -0.05 -0.07 -0.04 2.34 2.14 1p7mA22 GLU 2 HG3 -0.04 -0.17 0.02 -0.04 2.34 2.10 1p7mA22 ARG 3 H -0.05 0.13 0.11 -0.55 8.46 8.10 1p7mA22 ARG 3 HA -0.09 0.08 0.45 -0.75 4.34 4.03 1p7mA22 ARG 3 HB2 -0.12 -0.12 0.13 -0.04 1.90 1.74 1p7mA22 ARG 3 HB3 -0.18 0.02 0.04 -0.04 1.80 1.63 1p7mA22 ARG 3 HG2 -0.05 0.02 0.14 -0.04 1.67 1.74 1p7mA22 ARG 3 HG3 -0.05 0.00 0.04 -0.04 1.67 1.62 1p7mA22 ARG 3 HD2 -0.04 0.04 -0.00 -0.04 3.22 3.17 1p7mA22 ARG 3 HD3 -0.03 0.05 0.00 -0.04 3.22 3.21 1p7mA22 CYS 4 H -0.11 0.11 -0.10 -0.55 8.50 7.85 1p7mA22 CYS 4 HA -0.07 0.12 0.27 -0.75 4.58 4.15 1p7mA22 CYS 4 HB2 -0.49 0.15 -0.43 -0.04 2.97 2.15 1p7mA22 CYS 4 HB3 -0.29 -0.17 -0.21 -0.04 2.97 2.26 1p7mA22 GLY 5 H -0.04 0.29 0.06 -0.55 8.43 8.19 1p7mA22 GLY 5 HA2 -0.04 0.10 0.42 -0.51 4.01 3.98 1p7mA22 GLY 5 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 1p7mA22 TRP 6 H -0.00 0.07 -0.49 -0.55 7.97 7.01 1p7mA22 TRP 6 HA -0.18 0.19 0.72 -0.75 4.62 4.61 1p7mA22 TRP 6 HB2 -0.20 -0.03 -0.00 -0.04 3.23 2.95 1p7mA22 TRP 6 HB3 -0.54 0.06 0.03 -0.04 3.23 2.74 1p7mA22 TRP 6 HD1 -0.32 0.00 0.05 -0.04 7.22 6.91 1p7mA22 TRP 6 HE1 -0.03 -0.05 0.03 -0.04 10.20 10.11 1p7mA22 TRP 6 HE3 0.18 0.02 -0.03 -0.04 7.59 7.72 1p7mA22 TRP 6 HZ2 0.13 -0.06 0.02 -0.04 7.44 7.49 1p7mA22 TRP 6 HZ3 0.31 0.06 -0.03 -0.04 7.13 7.42 1p7mA22 TRP 6 HH2 0.14 0.02 -0.01 -0.04 7.19 7.30 1p7mA22 VAL 7 H -0.04 0.29 -0.45 -0.55 8.24 7.50 1p7mA22 VAL 7 HA -0.05 0.20 0.80 -0.75 4.13 4.33 1p7mA22 VAL 7 HB -0.35 -0.04 -0.31 -0.04 2.12 1.39 1p7mA22 VAL 7 HG13 -0.18 0.02 -0.19 -0.04 0.97 0.58 1p7mA22 VAL 7 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 1p7mA22 SER 8 H -0.02 0.23 0.14 -0.55 8.46 8.26 1p7mA22 SER 8 HA 0.02 0.13 0.51 -0.75 4.49 4.40 1p7mA22 SER 8 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1p7mA22 SER 8 HB3 0.00 0.05 0.11 -0.04 3.93 4.06 1p7mA22 GLN 9 H 0.07 -0.03 -0.56 -0.55 8.47 7.40 1p7mA22 GLN 9 HA 0.07 0.08 0.42 -0.75 4.36 4.17 1p7mA22 GLN 9 HB2 0.19 -0.01 -0.04 -0.04 2.15 2.25 1p7mA22 GLN 9 HB3 0.14 0.00 -0.00 -0.04 2.02 2.12 1p7mA22 GLN 9 HG2 0.04 0.01 0.04 -0.04 2.40 2.45 1p7mA22 GLN 9 HG3 0.07 0.00 0.05 -0.04 2.39 2.47 1p7mA22 GLN 9 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1p7mA22 GLN 9 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 1p7mA22 ASP 10 H 0.18 0.22 -0.23 -0.55 8.40 8.03 1p7mA22 ASP 10 HA 0.11 0.12 0.44 -0.75 4.63 4.54 1p7mA22 ASP 10 HB2 0.12 0.04 0.12 -0.04 2.71 2.95 1p7mA22 ASP 10 HB3 0.22 -0.12 -0.39 -0.04 2.70 2.37 1p7mA22 PRO 11 HA 0.10 0.09 0.38 -0.51 4.44 4.49 1p7mA22 PRO 11 HB2 0.05 -0.05 0.17 -0.04 2.28 2.42 1p7mA22 PRO 11 HB3 0.06 0.08 0.15 -0.04 2.02 2.27 1p7mA22 PRO 11 HG2 0.05 0.04 0.03 -0.04 2.03 2.10 1p7mA22 PRO 11 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 1p7mA22 PRO 11 HD2 0.08 0.13 0.21 -0.04 3.68 4.06 1p7mA22 PRO 11 HD3 0.07 0.19 0.15 -0.04 3.65 4.02 1p7mA22 LEU 12 H 0.07 0.19 0.13 -0.55 8.37 8.20 1p7mA22 LEU 12 HA 0.06 0.04 0.41 -0.75 4.35 4.11 1p7mA22 LEU 12 HB2 -0.02 0.21 -0.16 -0.04 1.64 1.62 1p7mA22 LEU 12 HB3 -0.05 0.00 0.01 -0.04 1.64 1.55 1p7mA22 LEU 12 HG 0.01 -0.01 0.04 -0.04 1.64 1.65 1p7mA22 LEU 12 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.71 1p7mA22 LEU 12 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1p7mA22 TYR 13 H 0.19 1.43 -0.03 -0.55 8.29 9.32 1p7mA22 TYR 13 HA 0.30 0.01 0.42 -0.75 4.56 4.53 1p7mA22 TYR 13 HB2 0.14 0.36 0.26 -0.04 3.06 3.77 1p7mA22 TYR 13 HB3 0.14 -0.01 0.08 -0.04 2.98 3.15 1p7mA22 TYR 13 HD2 0.31 0.02 0.06 -0.04 7.15 7.50 1p7mA22 TYR 13 HE2 -0.14 -0.02 -0.01 -0.04 6.85 6.64 1p7mA22 ILE 14 H 0.20 0.13 -0.36 -0.55 8.25 7.67 1p7mA22 ILE 14 HA 0.10 0.07 0.32 -0.75 4.18 3.92 1p7mA22 ILE 14 HB 0.09 -0.11 0.01 -0.04 1.89 1.84 1p7mA22 ILE 14 HG12 0.02 0.04 -0.03 -0.04 1.49 1.48 1p7mA22 ILE 14 HG13 0.00 -0.00 -0.03 -0.04 1.21 1.14 1p7mA22 ILE 14 HG23 0.06 0.02 -0.15 -0.04 0.93 0.82 1p7mA22 ILE 14 HD13 0.08 0.02 -0.02 -0.04 0.88 0.93 1p7mA22 ALA 15 H 0.15 0.07 -0.37 -0.55 8.40 7.70 1p7mA22 ALA 15 HA 0.11 0.08 0.36 -0.75 4.34 4.13 1p7mA22 ALA 15 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 1p7mA22 TYR 16 H 0.31 0.37 -0.14 -0.55 8.29 8.28 1p7mA22 TYR 16 HA 0.14 0.02 0.39 -0.75 4.56 4.35 1p7mA22 TYR 16 HB2 0.20 -0.03 0.06 -0.04 3.06 3.25 1p7mA22 TYR 16 HB3 0.31 0.07 0.14 -0.04 2.98 3.45 1p7mA22 TYR 16 HD2 0.15 -0.01 -0.04 -0.04 7.15 7.20 1p7mA22 TYR 16 HE2 -1.58 0.02 -0.09 -0.04 6.85 5.16 1p7mA22 HIS 17 H 0.34 0.74 -0.18 -0.55 8.41 8.77 1p7mA22 HIS 17 HA 0.02 0.00 0.42 -0.75 4.63 4.32 1p7mA22 HIS 17 HB2 -0.02 -0.02 0.01 -0.04 3.26 3.20 1p7mA22 HIS 17 HB3 0.01 0.10 0.14 -0.04 3.20 3.40 1p7mA22 HIS 17 HD2 -1.08 -0.05 -0.04 -0.04 6.97 5.76 1p7mA22 HIS 17 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.58 1p7mA22 ASP 18 H 0.14 0.46 -0.17 -0.55 8.40 8.28 1p7mA22 ASP 18 HA -0.04 0.17 0.71 -0.75 4.63 4.72 1p7mA22 ASP 18 HB2 0.09 0.04 0.05 -0.04 2.71 2.85 1p7mA22 ASP 18 HB3 0.05 -0.01 0.10 -0.04 2.70 2.81 1p7mA22 ASN 19 H 0.02 0.22 -0.34 -0.55 8.53 7.89 1p7mA22 ASN 19 HA 0.03 0.16 0.81 -0.75 4.76 5.00 1p7mA22 ASN 19 HB2 0.07 -0.07 0.06 -0.04 2.88 2.90 1p7mA22 ASN 19 HB3 0.09 0.17 0.08 -0.04 2.79 3.09 1p7mA22 ASN 19 HD21 0.27 -0.05 -0.10 -0.04 7.03 7.11 1p7mA22 ASN 19 HD22 0.13 -0.04 -0.09 -0.04 7.74 7.69 1p7mA22 GLU 20 H -0.11 0.30 0.04 -0.55 8.60 8.28 1p7mA22 GLU 20 HA -0.02 0.11 0.52 -0.75 4.29 4.14 1p7mA22 GLU 20 HB2 0.15 -0.05 -0.03 -0.04 2.09 2.12 1p7mA22 GLU 20 HB3 0.04 0.02 0.20 -0.04 1.99 2.21 1p7mA22 GLU 20 HG2 0.04 0.13 0.11 -0.04 2.34 2.57 1p7mA22 GLU 20 HG3 0.08 -0.11 -0.64 -0.04 2.34 1.63 1p7mA22 TRP 21 H -0.12 0.16 -0.01 -0.55 7.97 7.44 1p7mA22 TRP 21 HA -0.39 0.21 0.95 -0.75 4.62 4.63 1p7mA22 TRP 21 HB2 -1.14 0.06 0.07 -0.04 3.23 2.18 1p7mA22 TRP 21 HB3 -0.65 0.18 0.41 -0.04 3.23 3.13 1p7mA22 TRP 21 HD1 -0.03 0.23 -0.31 -0.04 7.22 7.07 1p7mA22 TRP 21 HE1 -0.20 -0.02 -0.10 -0.04 10.20 9.84 1p7mA22 TRP 21 HE3 -0.49 -0.01 -0.15 -0.04 7.59 6.90 1p7mA22 TRP 21 HZ2 -0.59 -0.02 -0.03 -0.04 7.44 6.75 1p7mA22 TRP 21 HZ3 -0.56 -0.01 0.00 -0.04 7.13 6.52 1p7mA22 TRP 21 HH2 -2.79 -0.04 0.01 -0.04 7.19 4.33 1p7mA22 GLY 22 H 0.03 0.37 -0.10 -0.55 8.43 8.18 1p7mA22 GLY 22 HA2 0.01 0.12 0.33 -0.51 4.01 3.95 1p7mA22 GLY 22 HA3 -0.03 0.07 0.88 -0.51 4.01 4.42 1p7mA22 VAL 23 H -0.02 -0.04 -0.22 -0.55 8.24 7.41 1p7mA22 VAL 23 HA -0.02 0.20 0.85 -0.75 4.13 4.41 1p7mA22 VAL 23 HB -0.02 -0.01 -0.02 -0.04 2.12 2.03 1p7mA22 VAL 23 HG13 -0.05 -0.01 -0.35 -0.04 0.97 0.51 1p7mA22 VAL 23 HG23 -0.00 0.01 -0.30 -0.04 0.95 0.61 1p7mA22 PRO 24 HA 0.02 0.02 0.59 -0.51 4.44 4.56 1p7mA22 PRO 24 HB2 0.01 0.09 -0.01 -0.04 2.28 2.32 1p7mA22 PRO 24 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 1p7mA22 PRO 24 HG2 -0.05 0.26 -0.08 -0.04 2.03 2.12 1p7mA22 PRO 24 HG3 -0.03 0.01 0.14 -0.04 2.03 2.12 1p7mA22 PRO 24 HD2 -0.02 0.07 -0.03 -0.04 3.68 3.65 1p7mA22 PRO 24 HD3 -0.02 -0.15 -0.04 -0.04 3.65 3.40 1p7mA22 GLU 25 H 0.06 0.01 0.16 -0.55 8.60 8.29 1p7mA22 GLU 25 HA 0.33 0.21 0.57 -0.75 4.29 4.64 1p7mA22 GLU 25 HB2 0.07 0.04 0.05 -0.04 2.09 2.21 1p7mA22 GLU 25 HB3 0.10 -0.09 -0.02 -0.04 1.99 1.93 1p7mA22 GLU 25 HG2 0.36 -0.02 0.03 -0.04 2.34 2.67 1p7mA22 GLU 25 HG3 0.08 0.07 0.03 -0.04 2.34 2.48 1p7mA22 THR 26 H 0.70 0.13 0.08 -0.55 8.28 8.65 1p7mA22 THR 26 HA 0.04 0.12 0.66 -0.75 4.39 4.46 1p7mA22 THR 26 HB -0.09 -0.04 0.03 -0.04 4.32 4.17 1p7mA22 THR 26 HG23 -0.50 0.10 -0.08 -0.04 1.22 0.70 1p7mA22 ASP 27 H 0.09 0.16 0.19 -0.55 8.40 8.29 1p7mA22 ASP 27 HA 0.15 0.25 0.80 -0.75 4.63 5.08 1p7mA22 ASP 27 HB2 0.07 0.21 0.02 -0.04 2.71 2.97 1p7mA22 ASP 27 HB3 0.06 -0.24 0.08 -0.04 2.70 2.56 1p7mA22 SER 28 H 0.14 0.23 0.18 -0.55 8.46 8.47 1p7mA22 SER 28 HA 0.32 0.06 0.56 -0.75 4.49 4.68 1p7mA22 SER 28 HB2 0.18 0.06 0.14 -0.04 3.95 4.30 1p7mA22 SER 28 HB3 0.35 0.03 0.13 -0.04 3.93 4.39 1p7mA22 LYS 29 H 0.07 0.09 -0.00 -0.55 8.42 8.03 1p7mA22 LYS 29 HA -0.05 0.14 0.49 -0.75 4.32 4.14 1p7mA22 LYS 29 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.85 1p7mA22 LYS 29 HB3 -0.13 0.09 -0.00 -0.04 1.79 1.71 1p7mA22 LYS 29 HG2 0.02 -0.14 0.12 -0.04 1.46 1.41 1p7mA22 LYS 29 HG3 -0.05 0.12 0.05 -0.04 1.46 1.53 1p7mA22 LYS 29 HD2 -0.15 0.06 0.01 -0.04 1.69 1.57 1p7mA22 LYS 29 HD3 -0.04 -0.06 -0.10 -0.04 1.68 1.44 1p7mA22 LYS 29 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1p7mA22 LYS 29 HE3 0.01 0.00 0.03 -0.04 2.99 3.00 1p7mA22 LYS 30 H 0.02 0.09 -0.09 -0.55 8.42 7.88 1p7mA22 LYS 30 HA -0.01 0.09 0.35 -0.75 4.32 3.99 1p7mA22 LYS 30 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 1p7mA22 LYS 30 HB3 -0.00 0.11 0.02 -0.04 1.79 1.88 1p7mA22 LYS 30 HG2 0.01 -0.18 0.09 -0.04 1.46 1.34 1p7mA22 LYS 30 HG3 0.01 0.15 0.05 -0.04 1.46 1.63 1p7mA22 LYS 30 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 1p7mA22 LYS 30 HD3 -0.05 -0.08 -0.05 -0.04 1.68 1.46 1p7mA22 LYS 30 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1p7mA22 LYS 30 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1p7mA22 LEU 31 H 0.08 0.16 -0.53 -0.55 8.37 7.54 1p7mA22 LEU 31 HA 0.13 0.08 0.40 -0.75 4.35 4.21 1p7mA22 LEU 31 HB2 0.23 0.10 0.06 -0.04 1.64 1.98 1p7mA22 LEU 31 HB3 0.41 0.01 -0.06 -0.04 1.64 1.96 1p7mA22 LEU 31 HG 0.23 0.01 -0.01 -0.04 1.64 1.83 1p7mA22 LEU 31 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 1p7mA22 LEU 31 HD23 0.31 -0.03 -0.18 -0.04 0.89 0.96 1p7mA22 PHE 32 H 0.05 0.27 -0.37 -0.55 8.34 7.73 1p7mA22 PHE 32 HA -0.37 0.07 0.39 -0.75 4.62 3.96 1p7mA22 PHE 32 HB2 -0.34 0.05 0.17 -0.04 3.15 2.99 1p7mA22 PHE 32 HB3 -0.22 0.08 0.16 -0.04 3.06 3.04 1p7mA22 PHE 32 HD2 -0.13 0.00 -0.10 -0.04 7.28 7.01 1p7mA22 PHE 32 HE2 0.10 0.06 -0.13 -0.04 7.38 7.37 1p7mA22 PHE 32 HZ 0.02 0.03 -0.04 -0.04 7.32 7.28 1p7mA22 GLU 33 H 0.04 0.38 -0.16 -0.55 8.60 8.31 1p7mA22 GLU 33 HA -0.19 0.06 0.48 -0.75 4.29 3.88 1p7mA22 GLU 33 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.04 1p7mA22 GLU 33 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 1p7mA22 GLU 33 HG2 -0.01 0.09 0.15 -0.04 2.34 2.53 1p7mA22 GLU 33 HG3 -0.04 0.04 -0.21 -0.04 2.34 2.10 1p7mA22 MET 34 H -0.03 0.42 -0.34 -0.55 8.47 7.98 1p7mA22 MET 34 HA -0.02 0.01 0.42 -0.75 4.52 4.17 1p7mA22 MET 34 HB2 -0.01 0.10 0.07 -0.04 2.15 2.27 1p7mA22 MET 34 HB3 0.12 0.02 0.17 -0.04 2.03 2.30 1p7mA22 MET 34 HG2 0.13 -0.03 -0.24 -0.04 2.63 2.45 1p7mA22 MET 34 HG3 0.03 -0.02 -0.02 -0.04 2.56 2.50 1p7mA22 MET 34 HE3 -0.13 0.01 -0.22 -0.04 2.10 1.72 1p7mA22 ILE 35 H 0.01 0.71 -0.04 -0.55 8.25 8.38 1p7mA22 ILE 35 HA 0.07 -0.01 0.34 -0.75 4.18 3.83 1p7mA22 ILE 35 HB -0.04 0.04 0.11 -0.04 1.89 1.96 1p7mA22 ILE 35 HG12 -0.08 0.02 -0.05 -0.04 1.49 1.33 1p7mA22 ILE 35 HG13 0.00 0.07 0.03 -0.04 1.21 1.27 1p7mA22 ILE 35 HG23 -0.24 0.03 -0.08 -0.04 0.93 0.61 1p7mA22 ILE 35 HD13 -0.14 -0.03 -0.06 -0.04 0.88 0.61 1p7mA22 CYS 36 H -0.23 0.28 -0.51 -0.55 8.50 7.49 1p7mA22 CYS 36 HA -0.17 0.10 0.49 -0.75 4.58 4.24 1p7mA22 CYS 36 HB2 -0.32 0.03 0.18 -0.04 2.97 2.82 1p7mA22 CYS 36 HB3 -0.32 -0.07 -0.00 -0.04 2.97 2.53 1p7mA22 LEU 37 H -0.21 0.76 0.03 -0.55 8.37 8.40 1p7mA22 LEU 37 HA -0.35 -0.01 0.43 -0.75 4.35 3.67 1p7mA22 LEU 37 HB2 -0.18 0.05 0.12 -0.04 1.64 1.60 1p7mA22 LEU 37 HB3 -0.34 -0.06 -0.01 -0.04 1.64 1.20 1p7mA22 LEU 37 HG -0.27 0.06 0.14 -0.04 1.64 1.53 1p7mA22 LEU 37 HD13 -0.16 -0.03 -0.08 -0.04 0.93 0.62 1p7mA22 LEU 37 HD23 -0.45 -0.02 -0.00 -0.04 0.89 0.38 1p7mA22 GLU 38 H -0.05 0.89 -0.12 -0.55 8.60 8.78 1p7mA22 GLU 38 HA 0.10 -0.04 0.35 -0.75 4.29 3.94 1p7mA22 GLU 38 HB2 0.11 0.07 0.02 -0.04 2.09 2.25 1p7mA22 GLU 38 HB3 0.08 0.05 0.00 -0.04 1.99 2.09 1p7mA22 GLU 38 HG2 0.14 0.11 -0.03 -0.04 2.34 2.52 1p7mA22 GLU 38 HG3 0.13 -0.09 0.00 -0.04 2.34 2.34 1p7mA22 GLY 39 H -0.05 0.42 -0.51 -0.55 8.43 7.75 1p7mA22 GLY 39 HA2 0.07 -0.11 0.35 -0.51 4.01 3.81 1p7mA22 GLY 39 HA3 -0.00 0.16 0.33 -0.51 4.01 3.99 1p7mA22 GLN 40 H -0.15 0.39 -0.32 -0.55 8.47 7.85 1p7mA22 GLN 40 HA -0.17 -0.01 0.39 -0.75 4.36 3.83 1p7mA22 GLN 40 HB2 -0.23 0.24 0.13 -0.04 2.15 2.24 1p7mA22 GLN 40 HB3 -0.18 -0.06 -0.05 -0.04 2.02 1.69 1p7mA22 GLN 40 HG2 -0.31 -0.05 -0.01 -0.04 2.40 1.99 1p7mA22 GLN 40 HG3 -0.23 -0.06 0.02 -0.04 2.39 2.07 1p7mA22 GLN 40 HE21 -0.36 0.21 -0.10 -0.04 6.97 6.67 1p7mA22 GLN 40 HE22 -0.45 -0.12 -0.01 -0.04 7.69 7.06 1p7mA22 GLN 41 H -0.02 0.35 -0.52 -0.55 8.47 7.74 1p7mA22 GLN 41 HA 0.04 0.09 0.21 -0.75 4.36 3.94 1p7mA22 GLN 41 HB2 0.20 -0.10 0.01 -0.04 2.15 2.23 1p7mA22 GLN 41 HB3 0.13 0.05 0.07 -0.04 2.02 2.23 1p7mA22 GLN 41 HG2 0.12 0.13 -0.24 -0.04 2.40 2.36 1p7mA22 GLN 41 HG3 0.17 -0.14 -0.23 -0.04 2.39 2.14 1p7mA22 GLN 41 HE21 0.19 -0.07 -0.01 -0.04 6.97 7.04 1p7mA22 GLN 41 HE22 0.23 0.07 0.06 -0.04 7.69 8.01 1p7mA22 ALA 42 H 0.03 0.40 -0.83 -0.55 8.40 7.45 1p7mA22 ALA 42 HA 0.09 -0.09 0.40 -0.75 4.34 3.98 1p7mA22 ALA 42 HB3 0.09 0.01 0.12 -0.04 1.41 1.60 1p7mA22 GLY 43 H 0.07 0.11 0.24 -0.55 8.43 8.30 1p7mA22 GLY 43 HA2 0.05 -0.06 0.35 -0.51 4.01 3.85 1p7mA22 GLY 43 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 1p7mA22 LEU 44 H 0.06 0.22 -1.53 -0.55 8.37 6.56 1p7mA22 LEU 44 HA 0.04 0.07 0.84 -0.75 4.35 4.55 1p7mA22 LEU 44 HB2 0.00 0.05 -0.07 -0.04 1.64 1.58 1p7mA22 LEU 44 HB3 -0.00 0.15 -0.04 -0.04 1.64 1.71 1p7mA22 LEU 44 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1p7mA22 LEU 44 HD13 0.00 -0.03 0.03 -0.04 0.93 0.90 1p7mA22 LEU 44 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1p7mA22 SER 45 H 0.06 0.11 0.11 -0.55 8.46 8.20 1p7mA22 SER 45 HA 0.21 0.11 0.42 -0.75 4.49 4.47 1p7mA22 SER 45 HB2 0.08 -0.05 0.10 -0.04 3.95 4.04 1p7mA22 SER 45 HB3 0.20 -0.11 0.09 -0.04 3.93 4.07 1p7mA22 TRP 46 H 0.43 0.17 0.19 -0.55 7.97 8.21 1p7mA22 TRP 46 HA -0.06 0.20 0.48 -0.75 4.62 4.48 1p7mA22 TRP 46 HB2 -0.05 0.11 0.08 -0.04 3.23 3.33 1p7mA22 TRP 46 HB3 0.12 -0.03 0.16 -0.04 3.23 3.44 1p7mA22 TRP 46 HD1 -0.17 -0.09 -0.23 -0.04 7.22 6.69 1p7mA22 TRP 46 HE1 -0.63 -0.00 -0.12 -0.04 10.20 9.41 1p7mA22 TRP 46 HE3 -0.24 0.03 -0.05 -0.04 7.59 7.28 1p7mA22 TRP 46 HZ2 -1.82 0.01 -0.08 -0.04 7.44 5.51 1p7mA22 TRP 46 HZ3 -0.31 0.02 -0.10 -0.04 7.13 6.70 1p7mA22 TRP 46 HH2 -0.54 0.04 -0.08 -0.04 7.19 6.57 1p7mA22 ILE 47 H 0.33 0.11 -0.03 -0.55 8.25 8.11 1p7mA22 ILE 47 HA -0.36 0.10 0.37 -0.75 4.18 3.53 1p7mA22 ILE 47 HB 0.11 -0.02 0.11 -0.04 1.89 2.05 1p7mA22 ILE 47 HG12 -0.79 0.01 0.01 -0.04 1.49 0.67 1p7mA22 ILE 47 HG13 -0.29 0.07 -0.01 -0.04 1.21 0.94 1p7mA22 ILE 47 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.66 1p7mA22 ILE 47 HD13 -0.22 -0.00 0.01 -0.04 0.88 0.62 1p7mA22 THR 48 H -0.04 0.04 -0.55 -0.55 8.28 7.18 1p7mA22 THR 48 HA -0.10 0.06 0.35 -0.75 4.39 3.94 1p7mA22 THR 48 HB -0.06 0.23 0.00 -0.04 4.32 4.46 1p7mA22 THR 48 HG23 -0.06 0.02 -0.07 -0.04 1.22 1.07 1p7mA22 VAL 49 H -0.25 0.30 -0.36 -0.55 8.24 7.38 1p7mA22 VAL 49 HA -0.26 0.03 0.34 -0.75 4.13 3.48 1p7mA22 VAL 49 HB -0.51 0.09 0.06 -0.04 2.12 1.71 1p7mA22 VAL 49 HG13 -0.44 0.03 -0.09 -0.04 0.97 0.42 1p7mA22 VAL 49 HG23 -0.18 0.01 -0.17 -0.04 0.95 0.57 1p7mA22 LEU 50 H -0.62 0.34 -0.50 -0.55 8.37 7.04 1p7mA22 LEU 50 HA -0.67 0.04 0.38 -0.75 4.35 3.35 1p7mA22 LEU 50 HB2 -0.91 0.01 0.06 -0.04 1.64 0.75 1p7mA22 LEU 50 HB3 -0.40 0.13 0.19 -0.04 1.64 1.53 1p7mA22 LEU 50 HG -0.32 -0.03 -0.01 -0.04 1.64 1.25 1p7mA22 LEU 50 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.65 1p7mA22 LEU 50 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 1p7mA22 LYS 51 H -0.24 0.51 -0.05 -0.55 8.42 8.09 1p7mA22 LYS 51 HA -0.12 0.03 0.42 -0.75 4.32 3.89 1p7mA22 LYS 51 HB2 -0.11 0.09 0.11 -0.04 1.87 1.93 1p7mA22 LYS 51 HB3 -0.08 -0.01 0.06 -0.04 1.79 1.72 1p7mA22 LYS 51 HG2 -0.10 -0.05 0.04 -0.04 1.46 1.31 1p7mA22 LYS 51 HG3 -0.14 0.22 0.14 -0.04 1.46 1.64 1p7mA22 LYS 51 HD2 -0.06 0.03 0.02 -0.04 1.69 1.64 1p7mA22 LYS 51 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.57 1p7mA22 LYS 51 HE2 -0.06 -0.04 -0.06 -0.04 2.99 2.79 1p7mA22 LYS 51 HE3 -0.07 -0.01 -0.15 -0.04 2.99 2.72 1p7mA22 LYS 52 H -0.17 0.43 -0.27 -0.55 8.42 7.86 1p7mA22 LYS 52 HA -0.06 0.02 0.45 -0.75 4.32 3.98 1p7mA22 LYS 52 HB2 -0.15 0.10 0.07 -0.04 1.87 1.85 1p7mA22 LYS 52 HB3 -0.05 -0.08 0.04 -0.04 1.79 1.65 1p7mA22 LYS 52 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.38 1p7mA22 LYS 52 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.34 1p7mA22 LYS 52 HD2 -0.06 -0.08 -0.10 -0.04 1.69 1.40 1p7mA22 LYS 52 HD3 -0.05 0.10 -0.01 -0.04 1.68 1.68 1p7mA22 LYS 52 HE2 -0.10 0.11 -0.08 -0.04 2.99 2.88 1p7mA22 LYS 52 HE3 -0.13 -0.05 -0.20 -0.04 2.99 2.57 1p7mA22 ARG 53 H -0.22 0.23 -0.89 -0.55 8.46 7.03 1p7mA22 ARG 53 HA -0.17 -0.03 0.44 -0.75 4.34 3.83 1p7mA22 ARG 53 HB2 -0.40 0.10 0.18 -0.04 1.90 1.75 1p7mA22 ARG 53 HB3 -0.23 0.11 0.20 -0.04 1.80 1.84 1p7mA22 ARG 53 HG2 -0.12 -0.06 -0.10 -0.04 1.67 1.34 1p7mA22 ARG 53 HG3 -0.25 -0.04 0.01 -0.04 1.67 1.35 1p7mA22 ARG 53 HD2 -0.14 -0.00 -0.06 -0.04 3.22 2.97 1p7mA22 ARG 53 HD3 -0.15 -0.03 -0.06 -0.04 3.22 2.94 1p7mA22 GLU 54 H -0.11 0.41 -0.12 -0.55 8.60 8.24 1p7mA22 GLU 54 HA -0.04 0.04 0.46 -0.75 4.29 3.99 1p7mA22 GLU 54 HB2 -0.06 0.11 0.15 -0.04 2.09 2.25 1p7mA22 GLU 54 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.91 1p7mA22 GLU 54 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.27 1p7mA22 GLU 54 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.23 1p7mA22 ASN 55 H -0.04 0.35 -0.11 -0.55 8.53 8.18 1p7mA22 ASN 55 HA -0.04 0.06 0.46 -0.75 4.76 4.48 1p7mA22 ASN 55 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1p7mA22 ASN 55 HB3 -0.02 0.01 0.02 -0.04 2.79 2.76 1p7mA22 ASN 55 HD21 -0.05 0.40 0.26 -0.04 7.03 7.59 1p7mA22 ASN 55 HD22 -0.05 -0.09 0.02 -0.04 7.74 7.58 1p7mA22 TYR 56 H 0.07 0.80 -0.14 -0.55 8.29 8.48 1p7mA22 TYR 56 HA 0.05 -0.03 0.42 -0.75 4.56 4.23 1p7mA22 TYR 56 HB2 -0.09 0.03 0.12 -0.04 3.06 3.07 1p7mA22 TYR 56 HB3 -0.11 0.07 0.18 -0.04 2.98 3.08 1p7mA22 TYR 56 HD2 -0.09 -0.00 -0.12 -0.04 7.15 6.90 1p7mA22 TYR 56 HE2 -0.35 -0.04 -0.05 -0.04 6.85 6.36 1p7mA22 ARG 57 H 0.09 0.53 -0.19 -0.55 8.46 8.34 1p7mA22 ARG 57 HA 0.03 -0.10 0.45 -0.75 4.34 3.96 1p7mA22 ARG 57 HB2 0.04 -0.11 0.08 -0.04 1.90 1.87 1p7mA22 ARG 57 HB3 0.07 0.07 0.14 -0.04 1.80 2.04 1p7mA22 ARG 57 HG2 -0.02 0.00 0.08 -0.04 1.67 1.69 1p7mA22 ARG 57 HG3 -0.11 0.17 0.04 -0.04 1.67 1.74 1p7mA22 ARG 57 HD2 -0.21 0.03 -0.11 -0.04 3.22 2.89 1p7mA22 ARG 57 HD3 -0.43 -0.08 -0.31 -0.04 3.22 2.37 1p7mA22 ALA 58 H -0.13 0.30 -0.56 -0.55 8.40 7.47 1p7mA22 ALA 58 HA -0.59 0.01 0.38 -0.75 4.34 3.38 1p7mA22 ALA 58 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1p7mA22 CYS 59 H -0.12 0.38 -0.15 -0.55 8.50 8.06 1p7mA22 CYS 59 HA -0.12 0.06 0.47 -0.75 4.58 4.24 1p7mA22 CYS 59 HB2 -0.28 -0.04 0.10 -0.04 2.97 2.71 1p7mA22 CYS 59 HB3 -0.23 -0.04 0.08 -0.04 2.97 2.75 1p7mA22 PHE 60 H -0.01 0.40 -0.03 -0.55 8.34 8.16 1p7mA22 PHE 60 HA -0.10 0.09 0.52 -0.75 4.62 4.38 1p7mA22 PHE 60 HB2 -0.29 0.03 0.14 -0.04 3.15 2.99 1p7mA22 PHE 60 HB3 -0.06 -0.13 0.00 -0.04 3.06 2.84 1p7mA22 PHE 60 HD2 -0.53 0.15 0.05 -0.04 7.28 6.91 1p7mA22 PHE 60 HE2 -0.22 -0.02 -0.04 -0.04 7.38 7.05 1p7mA22 PHE 60 HZ -0.01 -0.06 -0.07 -0.04 7.32 7.14 1p7mA22 HIS 61 H 0.03 0.45 0.06 -0.55 8.41 8.40 1p7mA22 HIS 61 HA 0.07 -0.06 0.32 -0.75 4.63 4.21 1p7mA22 HIS 61 HB2 -0.03 0.13 -0.49 -0.04 3.26 2.82 1p7mA22 HIS 61 HB3 -0.03 -0.06 0.12 -0.04 3.20 3.19 1p7mA22 HIS 61 HD2 -0.23 -0.10 -0.01 -0.04 6.97 6.59 1p7mA22 HIS 61 HE1 -0.07 -0.05 0.01 -0.04 7.75 7.59 1p7mA22 GLN 62 H 0.24 -0.07 -0.73 -0.55 8.47 7.37 1p7mA22 GLN 62 HA 0.16 0.14 0.30 -0.75 4.36 4.21 1p7mA22 GLN 62 HB2 0.14 -0.01 -0.05 -0.04 2.15 2.20 1p7mA22 GLN 62 HB3 0.21 0.07 0.01 -0.04 2.02 2.27 1p7mA22 GLN 62 HG2 0.21 0.02 -0.03 -0.04 2.40 2.56 1p7mA22 GLN 62 HG3 0.21 -0.24 0.01 -0.04 2.39 2.34 1p7mA22 GLN 62 HE21 0.22 -0.09 -0.16 -0.04 6.97 6.90 1p7mA22 GLN 62 HE22 0.52 0.04 -0.15 -0.04 7.69 8.07 1p7mA22 PHE 63 H 0.34 0.04 -0.25 -0.55 8.34 7.92 1p7mA22 PHE 63 HA 0.05 -0.05 0.22 -0.75 4.62 4.08 1p7mA22 PHE 63 HB2 0.08 0.19 -0.41 -0.04 3.15 2.97 1p7mA22 PHE 63 HB3 0.03 0.01 0.10 -0.04 3.06 3.16 1p7mA22 PHE 63 HD2 0.06 -0.03 0.00 -0.04 7.28 7.28 1p7mA22 PHE 63 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 1p7mA22 PHE 63 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.31 1p7mA22 ASP 64 H 0.06 -0.05 -1.08 -0.55 8.40 6.78 1p7mA22 ASP 64 HA -0.16 0.06 0.46 -0.75 4.63 4.23 1p7mA22 ASP 64 HB2 0.03 0.24 -0.11 -0.04 2.71 2.83 1p7mA22 ASP 64 HB3 -0.05 -0.28 0.02 -0.04 2.70 2.35 1p7mA22 PRO 65 HA -0.73 0.12 0.46 -0.51 4.44 3.77 1p7mA22 PRO 65 HB2 -0.67 0.10 0.00 -0.04 2.28 1.67 1p7mA22 PRO 65 HB3 -2.09 0.06 0.11 -0.04 2.02 0.05 1p7mA22 PRO 65 HG2 -0.36 0.04 0.09 -0.04 2.03 1.76 1p7mA22 PRO 65 HG3 -1.39 0.07 0.07 -0.04 2.03 0.74 1p7mA22 PRO 65 HD2 -0.27 0.14 0.23 -0.04 3.68 3.75 1p7mA22 PRO 65 HD3 -0.54 0.14 0.13 -0.04 3.65 3.34 1p7mA22 VAL 66 H -0.14 0.16 -0.06 -0.55 8.24 7.66 1p7mA22 VAL 66 HA 0.00 0.13 0.42 -0.75 4.13 3.93 1p7mA22 VAL 66 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1p7mA22 VAL 66 HG13 0.02 0.03 -0.06 -0.04 0.97 0.91 1p7mA22 VAL 66 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 1p7mA22 LYS 67 H -0.03 0.08 -0.31 -0.55 8.42 7.61 1p7mA22 LYS 67 HA 0.02 0.08 0.36 -0.75 4.32 4.03 1p7mA22 LYS 67 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 1p7mA22 LYS 67 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 1p7mA22 LYS 67 HG2 0.03 0.12 0.02 -0.04 1.46 1.59 1p7mA22 LYS 67 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1p7mA22 LYS 67 HD2 0.00 -0.18 0.01 -0.04 1.69 1.48 1p7mA22 LYS 67 HD3 0.02 0.07 -0.01 -0.04 1.68 1.72 1p7mA22 LYS 67 HE2 0.01 0.05 -0.05 -0.04 2.99 2.97 1p7mA22 LYS 67 HE3 0.01 -0.03 -0.26 -0.04 2.99 2.67 1p7mA22 VAL 68 H 0.01 0.18 -0.46 -0.55 8.24 7.42 1p7mA22 VAL 68 HA 0.14 0.06 0.47 -0.75 4.13 4.05 1p7mA22 VAL 68 HB 0.10 0.13 0.20 -0.04 2.12 2.50 1p7mA22 VAL 68 HG13 0.23 -0.00 -0.05 -0.04 0.97 1.11 1p7mA22 VAL 68 HG23 0.15 -0.03 0.03 -0.04 0.95 1.05 1p7mA22 ALA 69 H 0.04 0.44 -0.13 -0.55 8.40 8.21 1p7mA22 ALA 69 HA 0.07 0.09 0.45 -0.75 4.34 4.20 1p7mA22 ALA 69 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 1p7mA22 ALA 70 H 0.04 0.17 -0.92 -0.55 8.40 7.14 1p7mA22 ALA 70 HA 0.03 0.06 0.57 -0.75 4.34 4.25 1p7mA22 ALA 70 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1p7mA22 MET 71 H 0.07 0.41 -0.38 -0.55 8.47 8.01 1p7mA22 MET 71 HA 0.03 -0.04 0.61 -0.75 4.52 4.37 1p7mA22 MET 71 HB2 0.12 0.17 0.26 -0.04 2.15 2.66 1p7mA22 MET 71 HB3 0.08 -0.11 0.04 -0.04 2.03 1.99 1p7mA22 MET 71 HG2 0.04 -0.04 0.03 -0.04 2.63 2.62 1p7mA22 MET 71 HG3 0.09 0.27 0.15 -0.04 2.56 3.03 1p7mA22 MET 71 HE3 -0.12 -0.02 -0.05 -0.04 2.10 1.86 1p7mA22 GLN 72 H 0.02 0.10 0.25 -0.55 8.47 8.30 1p7mA22 GLN 72 HA 0.03 0.29 0.70 -0.75 4.36 4.63 1p7mA22 GLN 72 HB2 0.02 0.06 0.18 -0.04 2.15 2.36 1p7mA22 GLN 72 HB3 0.02 -0.20 0.17 -0.04 2.02 1.96 1p7mA22 GLN 72 HG2 0.02 0.01 0.08 -0.04 2.40 2.47 1p7mA22 GLN 72 HG3 0.02 0.17 -0.07 -0.04 2.39 2.47 1p7mA22 GLN 72 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1p7mA22 GLN 72 HE22 0.02 0.06 0.02 -0.04 7.69 7.74 1p7mA22 GLU 73 H 0.03 0.24 0.17 -0.55 8.60 8.49 1p7mA22 GLU 73 HA 0.03 0.08 0.38 -0.75 4.29 4.04 1p7mA22 GLU 73 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 1p7mA22 GLU 73 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 1p7mA22 GLU 73 HG2 0.04 0.02 0.09 -0.04 2.34 2.44 1p7mA22 GLU 73 HG3 0.03 0.03 0.12 -0.04 2.34 2.47 1p7mA22 GLU 74 H 0.01 0.08 -0.35 -0.55 8.60 7.79 1p7mA22 GLU 74 HA 0.00 0.09 0.43 -0.75 4.29 4.05 1p7mA22 GLU 74 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1p7mA22 GLU 74 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 1p7mA22 GLU 74 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 1p7mA22 GLU 74 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1p7mA22 ASP 75 H -0.00 0.19 -0.21 -0.55 8.40 7.83 1p7mA22 ASP 75 HA -0.05 0.07 0.44 -0.75 4.63 4.33 1p7mA22 ASP 75 HB2 -0.00 0.14 0.09 -0.04 2.71 2.90 1p7mA22 ASP 75 HB3 -0.06 0.05 0.03 -0.04 2.70 2.68 1p7mA22 VAL 76 H 0.01 0.35 -0.24 -0.55 8.24 7.81 1p7mA22 VAL 76 HA -0.03 0.06 0.40 -0.75 4.13 3.80 1p7mA22 VAL 76 HB 0.08 -0.06 -0.00 -0.04 2.12 2.10 1p7mA22 VAL 76 HG13 0.07 0.05 -0.12 -0.04 0.97 0.93 1p7mA22 VAL 76 HG23 0.04 0.03 -0.02 -0.04 0.95 0.97 1p7mA22 GLU 77 H -0.00 0.42 -0.32 -0.55 8.60 8.15 1p7mA22 GLU 77 HA 0.01 -0.02 0.44 -0.75 4.29 3.96 1p7mA22 GLU 77 HB2 -0.01 0.17 0.19 -0.04 2.09 2.40 1p7mA22 GLU 77 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1p7mA22 GLU 77 HG2 0.01 -0.08 0.04 -0.04 2.34 2.28 1p7mA22 GLU 77 HG3 0.01 0.22 0.10 -0.04 2.34 2.63 1p7mA22 ARG 78 H -0.04 0.38 -0.18 -0.55 8.46 8.07 1p7mA22 ARG 78 HA -0.03 0.07 0.51 -0.75 4.34 4.14 1p7mA22 ARG 78 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.86 1p7mA22 ARG 78 HB3 -0.04 0.04 0.13 -0.04 1.80 1.89 1p7mA22 ARG 78 HG2 -0.09 0.16 0.16 -0.04 1.67 1.86 1p7mA22 ARG 78 HG3 -0.09 -0.02 -0.30 -0.04 1.67 1.22 1p7mA22 ARG 78 HD2 -0.08 0.03 0.01 -0.04 3.22 3.14 1p7mA22 ARG 78 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1p7mA22 LEU 79 H -0.10 0.48 -0.11 -0.55 8.37 8.09 1p7mA22 LEU 79 HA -0.15 0.04 0.47 -0.75 4.35 3.97 1p7mA22 LEU 79 HB2 -0.21 0.04 0.11 -0.04 1.64 1.54 1p7mA22 LEU 79 HB3 -0.32 -0.05 -0.01 -0.04 1.64 1.22 1p7mA22 LEU 79 HG -0.24 -0.03 0.04 -0.04 1.64 1.37 1p7mA22 LEU 79 HD13 -0.62 0.01 -0.11 -0.04 0.93 0.17 1p7mA22 LEU 79 HD23 -0.43 0.03 -0.04 -0.04 0.89 0.41 1p7mA22 VAL 80 H -0.04 0.47 -0.37 -0.55 8.24 7.75 1p7mA22 VAL 80 HA 0.00 0.02 0.28 -0.75 4.13 3.68 1p7mA22 VAL 80 HB 0.02 0.14 0.16 -0.04 2.12 2.40 1p7mA22 VAL 80 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1p7mA22 VAL 80 HG23 0.07 -0.06 0.08 -0.04 0.95 1.00 1p7mA22 GLN 81 H -0.03 0.31 -0.70 -0.55 8.47 7.51 1p7mA22 GLN 81 HA -0.01 0.14 0.78 -0.75 4.36 4.52 1p7mA22 GLN 81 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 1p7mA22 GLN 81 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.93 1p7mA22 GLN 81 HG2 -0.02 0.13 0.09 -0.04 2.40 2.56 1p7mA22 GLN 81 HG3 -0.03 0.02 -0.11 -0.04 2.39 2.23 1p7mA22 GLN 81 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.85 1p7mA22 GLN 81 HE22 -0.02 0.02 0.06 -0.04 7.69 7.71 1p7mA22 ASP 82 H -0.06 0.47 -0.13 -0.55 8.40 8.14 1p7mA22 ASP 82 HA -0.05 0.06 0.66 -0.75 4.63 4.54 1p7mA22 ASP 82 HB2 -0.09 0.05 0.11 -0.04 2.71 2.74 1p7mA22 ASP 82 HB3 -0.12 -0.01 0.28 -0.04 2.70 2.82 1p7mA22 ALA 83 H -0.03 0.25 0.20 -0.55 8.40 8.27 1p7mA22 ALA 83 HA -0.02 0.00 0.33 -0.75 4.34 3.90 1p7mA22 ALA 83 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.25 1p7mA22 GLY 84 H -0.03 0.07 -1.72 -0.55 8.43 6.20 1p7mA22 GLY 84 HA2 -0.01 0.16 0.11 -0.51 4.01 3.76 1p7mA22 GLY 84 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 1p7mA22 ILE 85 H -0.02 0.27 -0.23 -0.55 8.25 7.73 1p7mA22 ILE 85 HA 0.01 0.00 0.20 -0.75 4.18 3.63 1p7mA22 ILE 85 HB 0.11 -0.18 0.12 -0.04 1.89 1.91 1p7mA22 ILE 85 HG12 -0.02 0.26 0.08 -0.04 1.49 1.76 1p7mA22 ILE 85 HG13 0.01 0.02 -0.08 -0.04 1.21 1.11 1p7mA22 ILE 85 HG23 0.03 0.01 -0.01 -0.04 0.93 0.91 1p7mA22 ILE 85 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.85 1p7mA22 ILE 86 H -0.00 0.02 -0.02 -0.55 8.25 7.70 1p7mA22 ILE 86 HA -0.10 0.15 0.40 -0.75 4.18 3.88 1p7mA22 ILE 86 HB -0.05 0.24 -0.13 -0.04 1.89 1.91 1p7mA22 ILE 86 HG12 -0.13 -0.05 -0.06 -0.04 1.49 1.22 1p7mA22 ILE 86 HG13 -0.06 0.04 0.06 -0.04 1.21 1.21 1p7mA22 ILE 86 HG23 -0.06 -0.06 -0.12 -0.04 0.93 0.65 1p7mA22 ILE 86 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 1p7mA22 ARG 87 H -0.02 0.02 0.10 -0.55 8.46 8.01 1p7mA22 ARG 87 HA -0.24 0.06 0.44 -0.75 4.34 3.85 1p7mA22 ARG 87 HB2 0.10 0.01 0.02 -0.04 1.90 1.99 1p7mA22 ARG 87 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.70 1p7mA22 ARG 87 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 1p7mA22 ARG 87 HG3 -0.04 0.04 -0.02 -0.04 1.67 1.61 1p7mA22 ARG 87 HD2 -0.16 0.04 -0.06 -0.04 3.22 2.99 1p7mA22 ARG 87 HD3 -0.22 0.06 -0.03 -0.04 3.22 2.98 1p7mA22 HIS 88 H -0.07 0.01 0.21 -0.55 8.41 8.02 1p7mA22 HIS 88 HA 0.03 0.35 0.83 -0.75 4.63 5.08 1p7mA22 HIS 88 HB2 0.02 -0.19 0.13 -0.04 3.26 3.18 1p7mA22 HIS 88 HB3 0.02 -0.03 0.18 -0.04 3.20 3.32 1p7mA22 HIS 88 HD2 -0.00 -0.07 0.05 -0.04 6.97 6.91 1p7mA22 HIS 88 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1p7mA22 ARG 89 H 0.14 0.26 0.15 -0.55 8.46 8.45 1p7mA22 ARG 89 HA 0.08 0.10 0.30 -0.75 4.34 4.06 1p7mA22 ARG 89 HB2 0.06 -0.02 0.09 -0.04 1.90 1.98 1p7mA22 ARG 89 HB3 0.05 0.03 0.01 -0.04 1.80 1.84 1p7mA22 ARG 89 HG2 0.03 0.02 -0.08 -0.04 1.67 1.60 1p7mA22 ARG 89 HG3 0.06 0.02 0.04 -0.04 1.67 1.75 1p7mA22 ARG 89 HD2 0.04 0.10 0.05 -0.04 3.22 3.36 1p7mA22 ARG 89 HD3 0.06 -0.05 0.08 -0.04 3.22 3.27 1p7mA22 GLY 90 H 0.11 0.04 -0.31 -0.55 8.43 7.73 1p7mA22 GLY 90 HA2 0.07 0.13 0.44 -0.51 4.01 4.15 1p7mA22 GLY 90 HA3 0.08 0.06 0.28 -0.51 4.01 3.91 1p7mA22 LYS 91 H 0.11 0.04 -0.04 -0.55 8.42 7.96 1p7mA22 LYS 91 HA 0.05 0.09 0.39 -0.75 4.32 4.11 1p7mA22 LYS 91 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 1p7mA22 LYS 91 HB3 -0.04 -0.08 0.13 -0.04 1.79 1.76 1p7mA22 LYS 91 HG2 -0.28 0.04 -0.03 -0.04 1.46 1.14 1p7mA22 LYS 91 HG3 -0.31 -0.01 -0.01 -0.04 1.46 1.09 1p7mA22 LYS 91 HD2 -0.42 -0.02 0.03 -0.04 1.69 1.24 1p7mA22 LYS 91 HD3 -0.21 0.01 0.02 -0.04 1.68 1.46 1p7mA22 LYS 91 HE2 -2.35 0.00 -0.04 -0.04 2.99 0.56 1p7mA22 LYS 91 HE3 -1.04 0.02 -0.01 -0.04 2.99 1.91 1p7mA22 ILE 92 H 0.07 0.64 -0.19 -0.55 8.25 8.22 1p7mA22 ILE 92 HA 0.07 0.01 0.37 -0.75 4.18 3.88 1p7mA22 ILE 92 HB 0.11 0.04 0.02 -0.04 1.89 2.03 1p7mA22 ILE 92 HG12 0.25 -0.03 -0.07 -0.04 1.49 1.60 1p7mA22 ILE 92 HG13 0.09 0.00 -0.16 -0.04 1.21 1.10 1p7mA22 ILE 92 HG23 0.25 -0.00 -0.15 -0.04 0.93 0.99 1p7mA22 ILE 92 HD13 0.15 0.01 -0.26 -0.04 0.88 0.73 1p7mA22 GLN 93 H 0.08 0.48 -0.25 -0.55 8.47 8.24 1p7mA22 GLN 93 HA 0.08 -0.01 0.34 -0.75 4.36 4.02 1p7mA22 GLN 93 HB2 0.06 -0.08 0.12 -0.04 2.15 2.21 1p7mA22 GLN 93 HB3 0.06 0.22 0.24 -0.04 2.02 2.51 1p7mA22 GLN 93 HG2 0.06 -0.08 0.05 -0.04 2.40 2.38 1p7mA22 GLN 93 HG3 0.08 0.17 0.01 -0.04 2.39 2.61 1p7mA22 GLN 93 HE21 0.04 0.00 -0.03 -0.04 6.97 6.94 1p7mA22 GLN 93 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 1p7mA22 ALA 94 H 0.09 0.33 -0.59 -0.55 8.40 7.68 1p7mA22 ALA 94 HA 0.11 0.02 0.47 -0.75 4.34 4.19 1p7mA22 ALA 94 HB3 0.28 -0.01 0.09 -0.04 1.41 1.73 1p7mA22 ILE 95 H 0.05 0.43 -0.03 -0.55 8.25 8.15 1p7mA22 ILE 95 HA 0.02 0.04 0.43 -0.75 4.18 3.91 1p7mA22 ILE 95 HB 0.03 0.09 0.18 -0.04 1.89 2.14 1p7mA22 ILE 95 HG12 -0.14 0.01 0.02 -0.04 1.49 1.34 1p7mA22 ILE 95 HG13 -0.05 0.21 0.07 -0.04 1.21 1.40 1p7mA22 ILE 95 HG23 -0.11 -0.02 -0.02 -0.04 0.93 0.73 1p7mA22 ILE 95 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.64 1p7mA22 ILE 96 H 0.09 0.53 -0.11 -0.55 8.25 8.20 1p7mA22 ILE 96 HA 0.12 -0.01 0.37 -0.75 4.18 3.90 1p7mA22 ILE 96 HB 0.09 0.03 0.14 -0.04 1.89 2.10 1p7mA22 ILE 96 HG12 0.12 0.11 0.02 -0.04 1.49 1.69 1p7mA22 ILE 96 HG13 0.14 0.13 0.13 -0.04 1.21 1.57 1p7mA22 ILE 96 HG23 0.07 0.05 -0.04 -0.04 0.93 0.97 1p7mA22 ILE 96 HD13 0.19 0.02 -0.06 -0.04 0.88 0.99 1p7mA22 GLY 97 H 0.06 0.39 -0.37 -0.55 8.43 7.97 1p7mA22 GLY 97 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 1p7mA22 GLY 97 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 1p7mA22 ASN 98 H 0.03 0.41 -0.33 -0.55 8.53 8.09 1p7mA22 ASN 98 HA -0.41 0.11 0.45 -0.75 4.76 4.15 1p7mA22 ASN 98 HB2 0.05 0.21 0.19 -0.04 2.88 3.29 1p7mA22 ASN 98 HB3 0.27 -0.09 0.05 -0.04 2.79 2.98 1p7mA22 ASN 98 HD21 0.02 -0.08 0.06 -0.04 7.03 6.99 1p7mA22 ASN 98 HD22 0.17 0.01 -0.06 -0.04 7.74 7.81 1p7mA22 ALA 99 H 0.14 0.41 -0.32 -0.55 8.40 8.08 1p7mA22 ALA 99 HA 0.43 -0.07 0.44 -0.75 4.34 4.39 1p7mA22 ALA 99 HB3 0.17 0.07 0.09 -0.04 1.41 1.70 1p7mA22 ARG 100 H 0.04 0.47 -0.08 -0.55 8.46 8.34 1p7mA22 ARG 100 HA 0.04 -0.04 0.41 -0.75 4.34 4.00 1p7mA22 ARG 100 HB2 -0.01 0.12 0.25 -0.04 1.90 2.22 1p7mA22 ARG 100 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1p7mA22 ARG 100 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1p7mA22 ARG 100 HG3 0.02 -0.06 0.10 -0.04 1.67 1.69 1p7mA22 ARG 100 HD2 0.03 0.02 0.11 -0.04 3.22 3.34 1p7mA22 ARG 100 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 1p7mA22 ALA 101 H -0.19 0.46 -0.32 -0.55 8.40 7.80 1p7mA22 ALA 101 HA -0.08 0.03 0.48 -0.75 4.34 4.01 1p7mA22 ALA 101 HB3 -0.88 0.07 0.01 -0.04 1.41 0.57 1p7mA22 TYR 102 H 0.23 0.48 -0.25 -0.55 8.29 8.20 1p7mA22 TYR 102 HA 0.52 -0.00 0.45 -0.75 4.56 4.77 1p7mA22 TYR 102 HB2 0.43 0.05 0.18 -0.04 3.06 3.68 1p7mA22 TYR 102 HB3 0.05 0.09 0.16 -0.04 2.98 3.25 1p7mA22 TYR 102 HD2 0.11 0.05 -0.08 -0.04 7.15 7.19 1p7mA22 TYR 102 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 1p7mA22 LEU 103 H 0.19 0.54 -0.16 -0.55 8.37 8.40 1p7mA22 LEU 103 HA 0.09 -0.06 0.40 -0.75 4.35 4.03 1p7mA22 LEU 103 HB2 0.07 0.30 0.23 -0.04 1.64 2.19 1p7mA22 LEU 103 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 1p7mA22 LEU 103 HG 0.06 0.02 0.02 -0.04 1.64 1.70 1p7mA22 LEU 103 HD13 0.07 -0.02 0.03 -0.04 0.93 0.96 1p7mA22 LEU 103 HD23 0.17 0.05 -0.09 -0.04 0.89 0.98 1p7mA22 GLN 104 H 0.05 0.41 -0.33 -0.55 8.47 8.06 1p7mA22 GLN 104 HA 0.01 -0.02 0.44 -0.75 4.36 4.03 1p7mA22 GLN 104 HB2 0.03 0.24 0.25 -0.04 2.15 2.63 1p7mA22 GLN 104 HB3 0.01 -0.05 0.08 -0.04 2.02 2.01 1p7mA22 GLN 104 HG2 0.00 -0.09 0.03 -0.04 2.40 2.30 1p7mA22 GLN 104 HG3 0.00 0.25 0.06 -0.04 2.39 2.67 1p7mA22 GLN 104 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.85 1p7mA22 GLN 104 HE22 -0.02 -0.06 -0.06 -0.04 7.69 7.51 1p7mA22 MET 105 H 0.03 0.54 -0.24 -0.55 8.47 8.26 1p7mA22 MET 105 HA -0.05 0.05 0.44 -0.75 4.52 4.21 1p7mA22 MET 105 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 1p7mA22 MET 105 HB3 -0.18 0.17 0.22 -0.04 2.03 2.19 1p7mA22 MET 105 HG2 -0.10 -0.17 -0.43 -0.04 2.63 1.88 1p7mA22 MET 105 HG3 -0.09 0.01 0.06 -0.04 2.56 2.50 1p7mA22 MET 105 HE3 -0.61 -0.01 -0.03 -0.04 2.10 1.42 1p7mA22 GLU 106 H -0.08 0.46 -0.21 -0.55 8.60 8.23 1p7mA22 GLU 106 HA -0.03 -0.04 0.40 -0.75 4.29 3.87 1p7mA22 GLU 106 HB2 0.00 -0.08 0.09 -0.04 2.09 2.05 1p7mA22 GLU 106 HB3 -0.03 0.07 0.19 -0.04 1.99 2.18 1p7mA22 GLU 106 HG2 0.01 0.21 -0.02 -0.04 2.34 2.49 1p7mA22 GLU 106 HG3 0.01 -0.05 -0.27 -0.04 2.34 1.99 1p7mA22 GLN 107 H -0.01 0.48 -0.26 -0.55 8.47 8.14 1p7mA22 GLN 107 HA 0.00 -0.01 0.40 -0.75 4.36 4.00 1p7mA22 GLN 107 HB2 -0.00 0.20 0.17 -0.04 2.15 2.48 1p7mA22 GLN 107 HB3 0.00 -0.06 0.09 -0.04 2.02 2.01 1p7mA22 GLN 107 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 1p7mA22 GLN 107 HG3 0.01 0.20 0.08 -0.04 2.39 2.63 1p7mA22 GLN 107 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 1p7mA22 GLN 107 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1p7mA22 ASN 108 H -0.02 0.21 -0.81 -0.55 8.53 7.36 1p7mA22 ASN 108 HA -0.01 0.07 0.65 -0.75 4.76 4.71 1p7mA22 ASN 108 HB2 -0.04 0.08 0.20 -0.04 2.88 3.08 1p7mA22 ASN 108 HB3 -0.03 -0.09 0.10 -0.04 2.79 2.73 1p7mA22 ASN 108 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 1p7mA22 ASN 108 HD22 -0.05 -0.06 -0.01 -0.04 7.74 7.57 1p7mA22 GLY 109 H -0.01 0.24 -0.32 -0.55 8.43 7.79 1p7mA22 GLY 109 HA2 0.00 -0.05 0.33 -0.51 4.01 3.79 1p7mA22 GLY 109 HA3 0.00 0.02 0.42 -0.51 4.01 3.95 1p7mA22 GLU 110 H -0.02 0.35 -0.25 -0.55 8.60 8.14 1p7mA22 GLU 110 HA 0.04 0.19 0.89 -0.75 4.29 4.66 1p7mA22 GLU 110 HB2 -0.00 0.11 -0.18 -0.04 2.09 1.98 1p7mA22 GLU 110 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 1p7mA22 GLU 110 HG2 0.07 -0.07 -0.07 -0.04 2.34 2.23 1p7mA22 GLU 110 HG3 0.09 -0.03 -0.08 -0.04 2.34 2.28 1p7mA22 PRO 111 HA 0.11 0.04 0.31 -0.51 4.44 4.39 1p7mA22 PRO 111 HB2 0.17 -0.16 0.02 -0.04 2.28 2.26 1p7mA22 PRO 111 HB3 0.16 -0.02 0.11 -0.04 2.02 2.22 1p7mA22 PRO 111 HG2 0.09 0.07 0.06 -0.04 2.03 2.21 1p7mA22 PRO 111 HG3 0.08 0.07 0.04 -0.04 2.03 2.18 1p7mA22 PRO 111 HD2 0.08 0.12 0.16 -0.04 3.68 4.00 1p7mA22 PRO 111 HD3 0.05 0.30 -0.08 -0.04 3.65 3.88 1p7mA22 PHE 112 H 0.36 0.11 0.19 -0.55 8.34 8.44 1p7mA22 PHE 112 HA 0.45 0.19 0.44 -0.75 4.62 4.94 1p7mA22 PHE 112 HB2 0.31 -0.01 0.23 -0.04 3.15 3.64 1p7mA22 PHE 112 HB3 0.30 -0.00 0.06 -0.04 3.06 3.38 1p7mA22 PHE 112 HD2 0.18 -0.02 -0.04 -0.04 7.28 7.35 1p7mA22 PHE 112 HE2 -0.23 0.04 -0.06 -0.04 7.38 7.08 1p7mA22 PHE 112 HZ -0.88 0.05 -0.05 -0.04 7.32 6.39 1p7mA22 ALA 113 H 0.37 -0.00 -0.17 -0.55 8.40 8.04 1p7mA22 ALA 113 HA 0.19 0.10 0.29 -0.75 4.34 4.16 1p7mA22 ALA 113 HB3 0.30 0.04 -0.25 -0.04 1.41 1.45 1p7mA22 ASP 114 H 0.24 0.02 -0.60 -0.55 8.40 7.51 1p7mA22 ASP 114 HA 0.24 0.09 0.38 -0.75 4.63 4.59 1p7mA22 ASP 114 HB2 0.16 0.12 -0.00 -0.04 2.71 2.95 1p7mA22 ASP 114 HB3 0.13 0.06 -0.08 -0.04 2.70 2.77 1p7mA22 PHE 115 H 0.34 0.40 -0.20 -0.55 8.34 8.33 1p7mA22 PHE 115 HA -0.03 0.09 0.43 -0.75 4.62 4.36 1p7mA22 PHE 115 HB2 -0.06 -0.00 0.03 -0.04 3.15 3.07 1p7mA22 PHE 115 HB3 -0.07 0.09 0.04 -0.04 3.06 3.08 1p7mA22 PHE 115 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 1p7mA22 PHE 115 HE2 -0.77 -0.10 0.01 -0.04 7.38 6.48 1p7mA22 PHE 115 HZ -0.68 -0.04 -0.04 -0.04 7.32 6.52 1p7mA22 VAL 116 H -1.03 0.35 -0.26 -0.55 8.24 6.75 1p7mA22 VAL 116 HA -0.44 0.05 0.43 -0.75 4.13 3.42 1p7mA22 VAL 116 HB -0.29 -0.01 -0.03 -0.04 2.12 1.74 1p7mA22 VAL 116 HG13 -0.92 0.05 -0.00 -0.04 0.97 0.06 1p7mA22 VAL 116 HG23 -0.29 0.02 0.05 -0.04 0.95 0.68 1p7mA22 TRP 117 H -0.03 0.46 -0.14 -0.55 7.97 7.71 1p7mA22 TRP 117 HA -0.10 0.03 0.31 -0.75 4.62 4.10 1p7mA22 TRP 117 HB2 -0.06 0.16 0.11 -0.04 3.23 3.41 1p7mA22 TRP 117 HB3 -0.41 -0.03 0.01 -0.04 3.23 2.76 1p7mA22 TRP 117 HD1 -0.05 0.16 0.05 -0.04 7.22 7.33 1p7mA22 TRP 117 HE1 -0.07 -0.06 0.13 -0.04 10.20 10.16 1p7mA22 TRP 117 HE3 -0.26 -0.09 -0.08 -0.04 7.59 7.12 1p7mA22 TRP 117 HZ2 -0.09 -0.11 -0.00 -0.04 7.44 7.20 1p7mA22 TRP 117 HZ3 -0.11 0.09 -0.32 -0.04 7.13 6.74 1p7mA22 TRP 117 HH2 -0.09 0.13 -0.14 -0.04 7.19 7.05 1p7mA22 SER 118 H 0.08 0.20 -0.98 -0.55 8.46 7.21 1p7mA22 SER 118 HA 0.14 0.01 0.48 -0.75 4.49 4.36 1p7mA22 SER 118 HB2 -0.07 -0.07 0.06 -0.04 3.95 3.83 1p7mA22 SER 118 HB3 0.04 0.15 0.12 -0.04 3.93 4.21 1p7mA22 PHE 119 H 0.04 0.49 -0.05 -0.55 8.34 8.28 1p7mA22 PHE 119 HA 0.03 0.04 0.48 -0.75 4.62 4.43 1p7mA22 PHE 119 HB2 -0.08 0.13 0.21 -0.04 3.15 3.37 1p7mA22 PHE 119 HB3 -0.02 -0.12 0.06 -0.04 3.06 2.94 1p7mA22 PHE 119 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 1p7mA22 PHE 119 HE2 0.13 -0.01 -0.04 -0.04 7.38 7.42 1p7mA22 PHE 119 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.31 1p7mA22 VAL 120 H 0.11 0.33 -0.38 -0.55 8.24 7.75 1p7mA22 VAL 120 HA 0.09 0.09 0.67 -0.75 4.13 4.22 1p7mA22 VAL 120 HB -0.05 -0.08 0.00 -0.04 2.12 1.95 1p7mA22 VAL 120 HG13 0.11 0.09 -0.05 -0.04 0.97 1.07 1p7mA22 VAL 120 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1p7mA22 ASN 121 H 0.11 0.32 -0.77 -0.55 8.53 7.64 1p7mA22 ASN 121 HA 0.10 0.04 0.29 -0.75 4.76 4.44 1p7mA22 ASN 121 HB2 0.09 0.21 0.01 -0.04 2.88 3.14 1p7mA22 ASN 121 HB3 0.08 -0.06 0.16 -0.04 2.79 2.93 1p7mA22 ASN 121 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.94 1p7mA22 ASN 121 HD22 0.06 0.02 -0.11 -0.04 7.74 7.66 1p7mA22 HIS 122 H 0.26 0.65 -0.03 -0.55 8.41 8.74 1p7mA22 HIS 122 HA 0.35 -0.06 0.26 -0.75 4.63 4.42 1p7mA22 HIS 122 HB2 0.05 -0.08 -0.25 -0.04 3.26 2.94 1p7mA22 HIS 122 HB3 0.00 0.04 0.09 -0.04 3.20 3.29 1p7mA22 HIS 122 HD2 -0.20 0.01 0.06 -0.04 6.97 6.79 1p7mA22 HIS 122 HE1 -0.09 -0.05 -0.04 -0.04 7.75 7.53 1p7mA22 GLN 123 H 0.22 0.30 -0.82 -0.55 8.47 7.63 1p7mA22 GLN 123 HA 0.10 0.12 0.94 -0.75 4.36 4.77 1p7mA22 GLN 123 HB2 0.09 0.03 0.06 -0.04 2.15 2.29 1p7mA22 GLN 123 HB3 0.07 -0.04 0.06 -0.04 2.02 2.07 1p7mA22 GLN 123 HG2 0.10 0.11 -0.39 -0.04 2.40 2.18 1p7mA22 GLN 123 HG3 0.08 -0.03 0.03 -0.04 2.39 2.44 1p7mA22 GLN 123 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1p7mA22 GLN 123 HE22 0.03 -0.08 0.03 -0.04 7.69 7.62 1p7mA22 PRO 124 HA 0.16 0.15 0.47 -0.51 4.44 4.71 1p7mA22 PRO 124 HB2 0.03 -0.01 -0.08 -0.04 2.28 2.18 1p7mA22 PRO 124 HB3 0.09 0.05 0.07 -0.04 2.02 2.18 1p7mA22 PRO 124 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1p7mA22 PRO 124 HG3 0.02 0.01 0.07 -0.04 2.03 2.10 1p7mA22 PRO 124 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 1p7mA22 PRO 124 HD3 0.06 0.14 0.17 -0.04 3.65 3.98 1p7mA22 GLN 125 H 0.02 0.51 0.38 -0.55 8.47 8.84 1p7mA22 GLN 125 HA 0.02 0.13 0.93 -0.75 4.36 4.68 1p7mA22 GLN 125 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 1p7mA22 GLN 125 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1p7mA22 GLN 125 HG2 0.01 -0.11 -0.08 -0.04 2.40 2.19 1p7mA22 GLN 125 HG3 0.01 0.04 -0.33 -0.04 2.39 2.07 1p7mA22 GLN 125 HE21 0.01 -0.03 0.14 -0.04 6.97 7.05 1p7mA22 GLN 125 HE22 0.02 -0.01 0.08 -0.04 7.69 7.74 1p7mA22 MET 126 H -0.00 0.16 0.14 -0.55 8.47 8.23 1p7mA22 MET 126 HA -0.07 0.26 0.89 -0.75 4.52 4.85 1p7mA22 MET 126 HB2 -0.02 -0.05 0.13 -0.04 2.15 2.18 1p7mA22 MET 126 HB3 -0.05 0.02 -0.09 -0.04 2.03 1.87 1p7mA22 MET 126 HG2 -0.10 0.05 -0.09 -0.04 2.63 2.44 1p7mA22 MET 126 HG3 -0.04 0.00 -0.22 -0.04 2.56 2.26 1p7mA22 MET 126 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.97 1p7mA22 THR 127 H -0.05 0.73 0.28 -0.55 8.28 8.70 1p7mA22 THR 127 HA 0.04 0.01 0.73 -0.75 4.39 4.41 1p7mA22 THR 127 HB 0.01 0.29 0.11 -0.04 4.32 4.69 1p7mA22 THR 127 HG23 0.09 -0.03 -0.05 -0.04 1.22 1.18 1p7mA22 GLN 128 H 0.05 0.18 0.13 -0.55 8.47 8.29 1p7mA22 GLN 128 HA 0.17 0.17 0.59 -0.75 4.36 4.54 1p7mA22 GLN 128 HB2 0.05 -0.02 0.08 -0.04 2.15 2.22 1p7mA22 GLN 128 HB3 0.06 -0.03 0.15 -0.04 2.02 2.16 1p7mA22 GLN 128 HG2 0.10 0.02 -0.12 -0.04 2.40 2.37 1p7mA22 GLN 128 HG3 0.05 0.10 -0.09 -0.04 2.39 2.41 1p7mA22 GLN 128 HE21 0.04 0.03 -0.03 -0.04 6.97 6.96 1p7mA22 GLN 128 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 1p7mA22 ALA 129 H 0.08 0.12 -0.66 -0.55 8.40 7.40 1p7mA22 ALA 129 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1p7mA22 ALA 129 HB3 0.05 0.09 -0.12 -0.04 1.41 1.39 1p7mA22 THR 130 H -0.00 0.09 0.22 -0.55 8.28 8.04 1p7mA22 THR 130 HA -0.04 0.02 0.81 -0.75 4.39 4.42 1p7mA22 THR 130 HB -0.03 -0.05 0.13 -0.04 4.32 4.33 1p7mA22 THR 130 HG23 -0.05 0.01 -0.00 -0.04 1.22 1.14 1p7mA22 THR 131 H -0.01 0.06 0.11 -0.55 8.28 7.89 1p7mA22 THR 131 HA -0.02 0.22 0.82 -0.75 4.39 4.66 1p7mA22 THR 131 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1p7mA22 THR 131 HG23 -0.03 0.05 -0.21 -0.04 1.22 1.00 1p7mA22 LEU 132 H -0.05 0.17 0.11 -0.55 8.37 8.04 1p7mA22 LEU 132 HA 0.00 0.18 0.35 -0.75 4.35 4.13 1p7mA22 LEU 132 HB2 -0.17 -0.02 0.05 -0.04 1.64 1.46 1p7mA22 LEU 132 HB3 -0.20 0.09 0.02 -0.04 1.64 1.51 1p7mA22 LEU 132 HG -0.10 -0.08 0.04 -0.04 1.64 1.46 1p7mA22 LEU 132 HD13 -0.48 0.02 -0.11 -0.04 0.93 0.31 1p7mA22 LEU 132 HD23 0.07 0.02 -0.11 -0.04 0.89 0.82 1p7mA22 SER 133 H -0.06 0.01 -0.25 -0.55 8.46 7.61 1p7mA22 SER 133 HA -0.07 0.12 0.36 -0.75 4.49 4.14 1p7mA22 SER 133 HB2 -0.04 -0.03 -0.03 -0.04 3.95 3.80 1p7mA22 SER 133 HB3 -0.04 0.06 0.04 -0.04 3.93 3.94 1p7mA22 GLU 134 H -0.02 0.20 -0.58 -0.55 8.60 7.66 1p7mA22 GLU 134 HA -0.01 0.13 0.60 -0.75 4.29 4.26 1p7mA22 GLU 134 HB2 0.00 -0.06 0.15 -0.04 2.09 2.15 1p7mA22 GLU 134 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 1p7mA22 GLU 134 HG2 -0.01 0.10 -0.03 -0.04 2.34 2.36 1p7mA22 GLU 134 HG3 -0.02 -0.10 -0.02 -0.04 2.34 2.16 1p7mA22 ILE 135 H 0.00 0.37 -0.42 -0.55 8.25 7.65 1p7mA22 ILE 135 HA 0.06 0.11 0.73 -0.75 4.18 4.33 1p7mA22 ILE 135 HB 0.08 -0.05 0.17 -0.04 1.89 2.05 1p7mA22 ILE 135 HG12 0.17 0.01 0.02 -0.04 1.49 1.64 1p7mA22 ILE 135 HG13 0.10 -0.06 -0.02 -0.04 1.21 1.18 1p7mA22 ILE 135 HG23 0.23 0.01 -0.18 -0.04 0.93 0.94 1p7mA22 ILE 135 HD13 0.17 -0.00 -0.01 -0.04 0.88 0.99 1p7mA22 PRO 136 HA -0.03 0.08 0.45 -0.51 4.44 4.43 1p7mA22 PRO 136 HB2 0.03 -0.10 -0.10 -0.04 2.28 2.06 1p7mA22 PRO 136 HB3 0.01 0.08 0.06 -0.04 2.02 2.14 1p7mA22 PRO 136 HG2 0.09 -0.03 0.00 -0.04 2.03 2.05 1p7mA22 PRO 136 HG3 0.05 0.06 0.06 -0.04 2.03 2.15 1p7mA22 PRO 136 HD2 0.10 0.08 0.21 -0.04 3.68 4.03 1p7mA22 PRO 136 HD3 0.05 0.26 0.25 -0.04 3.65 4.18 1p7mA22 THR 137 H -0.11 0.17 0.12 -0.55 8.28 7.91 1p7mA22 THR 137 HA -0.78 0.22 0.73 -0.75 4.39 3.80 1p7mA22 THR 137 HB -0.40 0.08 0.00 -0.04 4.32 3.96 1p7mA22 THR 137 HG23 -0.12 -0.02 -0.06 -0.04 1.22 0.98 1p7mA22 SER 138 H -0.01 0.09 -0.36 -0.55 8.46 7.63 1p7mA22 SER 138 HA 0.03 0.13 0.70 -0.75 4.49 4.60 1p7mA22 SER 138 HB2 -0.02 0.02 -0.19 -0.04 3.95 3.72 1p7mA22 SER 138 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 1p7mA22 THR 139 H 0.07 0.13 0.01 -0.55 8.28 7.93 1p7mA22 THR 139 HA 0.03 0.32 0.88 -0.75 4.39 4.86 1p7mA22 THR 139 HB 0.04 0.01 0.06 -0.04 4.32 4.39 1p7mA22 THR 139 HG23 0.08 0.04 -0.15 -0.04 1.22 1.15 1p7mA22 PRO 140 HA -0.00 0.07 0.35 -0.51 4.44 4.35 1p7mA22 PRO 140 HB2 0.04 0.12 -0.00 -0.04 2.28 2.40 1p7mA22 PRO 140 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 1p7mA22 PRO 140 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1p7mA22 PRO 140 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 1p7mA22 PRO 140 HD2 0.03 0.12 0.26 -0.04 3.68 4.04 1p7mA22 PRO 140 HD3 0.02 0.20 0.19 -0.04 3.65 4.03 1p7mA22 ALA 141 H 0.01 0.13 -0.24 -0.55 8.40 7.75 1p7mA22 ALA 141 HA -0.04 0.17 0.48 -0.75 4.34 4.19 1p7mA22 ALA 141 HB3 0.03 0.04 -0.07 -0.04 1.41 1.36 1p7mA22 SER 142 H -0.01 0.02 -0.26 -0.55 8.46 7.66 1p7mA22 SER 142 HA -0.04 0.11 0.34 -0.75 4.49 4.14 1p7mA22 SER 142 HB2 0.08 0.01 -0.22 -0.04 3.95 3.78 1p7mA22 SER 142 HB3 0.07 0.06 -0.01 -0.04 3.93 4.01 1p7mA22 ASP 143 H -0.05 0.78 -0.16 -0.55 8.40 8.43 1p7mA22 ASP 143 HA -0.05 -0.02 0.41 -0.75 4.63 4.21 1p7mA22 ASP 143 HB2 -0.03 -0.00 -0.02 -0.04 2.71 2.62 1p7mA22 ASP 143 HB3 -0.06 0.12 0.04 -0.04 2.70 2.77 1p7mA22 ALA 144 H -0.24 0.41 -0.31 -0.55 8.40 7.72 1p7mA22 ALA 144 HA -0.26 0.00 0.41 -0.75 4.34 3.74 1p7mA22 ALA 144 HB3 -1.29 0.05 0.10 -0.04 1.41 0.23 1p7mA22 LEU 145 H -0.33 0.38 -0.37 -0.55 8.37 7.51 1p7mA22 LEU 145 HA -0.11 0.03 0.40 -0.75 4.35 3.91 1p7mA22 LEU 145 HB2 -0.15 0.13 0.19 -0.04 1.64 1.77 1p7mA22 LEU 145 HB3 -0.23 -0.04 0.02 -0.04 1.64 1.34 1p7mA22 LEU 145 HG -0.23 0.30 0.10 -0.04 1.64 1.77 1p7mA22 LEU 145 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 1p7mA22 LEU 145 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1p7mA22 SER 146 H -0.10 0.42 -0.10 -0.55 8.46 8.14 1p7mA22 SER 146 HA -0.04 0.08 0.41 -0.75 4.49 4.19 1p7mA22 SER 146 HB2 -0.04 0.05 0.13 -0.04 3.95 4.04 1p7mA22 SER 146 HB3 -0.02 -0.06 -0.00 -0.04 3.93 3.80 1p7mA22 LYS 147 H -0.08 0.48 -0.17 -0.55 8.42 8.09 1p7mA22 LYS 147 HA -0.02 0.01 0.44 -0.75 4.32 3.99 1p7mA22 LYS 147 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 1p7mA22 LYS 147 HB3 -0.07 0.08 0.16 -0.04 1.79 1.93 1p7mA22 LYS 147 HG2 0.00 0.05 -0.28 -0.04 1.46 1.19 1p7mA22 LYS 147 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1p7mA22 LYS 147 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1p7mA22 LYS 147 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1p7mA22 LYS 147 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1p7mA22 LYS 147 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1p7mA22 ALA 148 H -0.08 0.83 -0.05 -0.55 8.40 8.55 1p7mA22 ALA 148 HA -0.00 0.01 0.45 -0.75 4.34 4.04 1p7mA22 ALA 148 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1p7mA22 LEU 149 H -0.06 0.89 -0.06 -0.55 8.37 8.60 1p7mA22 LEU 149 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 1p7mA22 LEU 149 HB2 -0.02 0.05 0.14 -0.04 1.64 1.78 1p7mA22 LEU 149 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 1p7mA22 LEU 149 HG -0.10 0.01 0.09 -0.04 1.64 1.59 1p7mA22 LEU 149 HD13 -0.18 -0.05 -0.21 -0.04 0.93 0.44 1p7mA22 LEU 149 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.57 1p7mA22 LYS 150 H 0.01 0.66 -0.12 -0.55 8.42 8.41 1p7mA22 LYS 150 HA 0.05 0.17 0.38 -0.75 4.32 4.17 1p7mA22 LYS 150 HB2 -0.00 0.10 0.15 -0.04 1.87 2.08 1p7mA22 LYS 150 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 1p7mA22 LYS 150 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1p7mA22 LYS 150 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 1p7mA22 LYS 150 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1p7mA22 LYS 150 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1p7mA22 LYS 150 HE2 -0.05 -0.07 -0.02 -0.04 2.99 2.81 1p7mA22 LYS 150 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1p7mA22 LYS 151 H 0.01 0.55 -0.25 -0.55 8.42 8.18 1p7mA22 LYS 151 HA 0.00 0.00 0.45 -0.75 4.32 4.02 1p7mA22 LYS 151 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 1p7mA22 LYS 151 HB3 0.00 0.07 0.08 -0.04 1.79 1.90 1p7mA22 LYS 151 HG2 0.00 0.01 -0.02 -0.04 1.46 1.40 1p7mA22 LYS 151 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1p7mA22 LYS 151 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1p7mA22 LYS 151 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1p7mA22 LYS 151 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1p7mA22 LYS 151 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1p7mA22 ARG 152 H 0.05 0.43 -0.34 -0.55 8.46 8.05 1p7mA22 ARG 152 HA 0.02 0.06 0.51 -0.75 4.34 4.18 1p7mA22 ARG 152 HB2 0.20 0.07 0.13 -0.04 1.90 2.25 1p7mA22 ARG 152 HB3 0.18 -0.07 0.12 -0.04 1.80 1.99 1p7mA22 ARG 152 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1p7mA22 ARG 152 HG3 -0.05 0.11 0.04 -0.04 1.67 1.73 1p7mA22 ARG 152 HD2 -0.24 -0.05 -0.02 -0.04 3.22 2.86 1p7mA22 ARG 152 HD3 -0.32 -0.05 -0.03 -0.04 3.22 2.77 1p7mA22 GLY 153 H 0.04 0.30 -0.84 -0.55 8.43 7.39 1p7mA22 GLY 153 HA2 -0.04 -0.01 0.20 -0.51 4.01 3.66 1p7mA22 GLY 153 HA3 -0.10 0.08 0.66 -0.51 4.01 4.15 1p7mA22 PHE 154 H 0.18 0.59 0.00 -0.55 8.34 8.56 1p7mA22 PHE 154 HA 0.07 0.09 0.84 -0.75 4.62 4.86 1p7mA22 PHE 154 HB2 0.05 0.08 0.07 -0.04 3.15 3.31 1p7mA22 PHE 154 HB3 0.07 0.00 -0.11 -0.04 3.06 2.98 1p7mA22 PHE 154 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 1p7mA22 PHE 154 HE2 0.21 -0.01 -0.15 -0.04 7.38 7.39 1p7mA22 PHE 154 HZ 0.52 -0.12 -0.12 -0.04 7.32 7.56 1p7mA22 LYS 155 H 0.08 0.18 0.04 -0.55 8.42 8.16 1p7mA22 LYS 155 HA -0.04 0.11 0.56 -0.75 4.32 4.20 1p7mA22 LYS 155 HB2 0.03 0.05 0.02 -0.04 1.87 1.94 1p7mA22 LYS 155 HB3 -0.35 -0.13 0.08 -0.04 1.79 1.35 1p7mA22 LYS 155 HG2 -0.09 0.00 -0.09 -0.04 1.46 1.25 1p7mA22 LYS 155 HG3 -0.03 0.09 -0.19 -0.04 1.46 1.29 1p7mA22 LYS 155 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.60 1p7mA22 LYS 155 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1p7mA22 LYS 155 HE2 -0.25 -0.03 -0.00 -0.04 2.99 2.67 1p7mA22 LYS 155 HE3 -0.20 -0.03 -0.00 -0.04 2.99 2.73 1p7mA22 PHE 156 H -0.38 0.07 0.08 -0.55 8.34 7.56 1p7mA22 PHE 156 HA 0.02 -0.09 0.39 -0.75 4.62 4.18 1p7mA22 PHE 156 HB2 0.01 0.25 -0.12 -0.04 3.15 3.25 1p7mA22 PHE 156 HB3 -0.00 -0.01 0.18 -0.04 3.06 3.19 1p7mA22 PHE 156 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 1p7mA22 PHE 156 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 1p7mA22 PHE 156 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1p7mA22 VAL 157 H 0.04 0.01 -0.04 -0.55 8.24 7.69 1p7mA22 VAL 157 HA 0.07 0.15 0.53 -0.75 4.13 4.13 1p7mA22 VAL 157 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 1p7mA22 VAL 157 HG13 0.09 0.07 -0.48 -0.04 0.97 0.61 1p7mA22 VAL 157 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.76 1p7mA22 GLY 158 H 0.08 0.11 0.04 -0.55 8.43 8.11 1p7mA22 GLY 158 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 1p7mA22 GLY 158 HA3 0.05 0.03 0.38 -0.51 4.01 3.96 1p7mA22 THR 159 H 0.02 0.18 0.20 -0.55 8.28 8.14 1p7mA22 THR 159 HA 0.03 0.12 0.44 -0.75 4.39 4.23 1p7mA22 THR 159 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1p7mA22 THR 159 HG23 0.01 0.08 0.05 -0.04 1.22 1.32 1p7mA22 THR 160 H 0.06 0.00 -0.34 -0.55 8.28 7.45 1p7mA22 THR 160 HA 0.12 0.18 0.50 -0.75 4.39 4.43 1p7mA22 THR 160 HB 0.11 0.06 0.02 -0.04 4.32 4.48 1p7mA22 THR 160 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1p7mA22 ILE 161 H 0.10 0.09 -0.48 -0.55 8.25 7.41 1p7mA22 ILE 161 HA 0.15 0.11 0.33 -0.75 4.18 4.01 1p7mA22 ILE 161 HB 0.07 0.12 -0.21 -0.04 1.89 1.83 1p7mA22 ILE 161 HG12 0.10 -0.20 -0.07 -0.04 1.49 1.28 1p7mA22 ILE 161 HG13 0.11 -0.06 -0.18 -0.04 1.21 1.04 1p7mA22 ILE 161 HG23 0.08 0.05 -0.20 -0.04 0.93 0.83 1p7mA22 ILE 161 HD13 0.11 0.05 -0.19 -0.04 0.88 0.81 1p7mA22 CYS 162 H 0.08 0.53 -0.20 -0.55 8.50 8.36 1p7mA22 CYS 162 HA 0.01 0.05 0.36 -0.75 4.58 4.25 1p7mA22 CYS 162 HB2 0.03 0.04 0.12 -0.04 2.97 3.11 1p7mA22 CYS 162 HB3 -0.01 -0.00 0.09 -0.04 2.97 3.00 1p7mA22 TYR 163 H 0.23 0.40 -0.39 -0.55 8.29 7.99 1p7mA22 TYR 163 HA 0.06 -0.02 0.44 -0.75 4.56 4.28 1p7mA22 TYR 163 HB2 0.04 -0.07 -0.04 -0.04 3.06 2.95 1p7mA22 TYR 163 HB3 0.06 0.16 0.25 -0.04 2.98 3.40 1p7mA22 TYR 163 HD2 0.08 0.06 0.03 -0.04 7.15 7.29 1p7mA22 TYR 163 HE2 0.17 0.01 -0.08 -0.04 6.85 6.91 1p7mA22 SER 164 H 0.25 0.55 -0.15 -0.55 8.46 8.57 1p7mA22 SER 164 HA -0.48 0.03 0.43 -0.75 4.49 3.72 1p7mA22 SER 164 HB2 -0.07 -0.06 0.05 -0.04 3.95 3.83 1p7mA22 SER 164 HB3 0.23 0.02 0.11 -0.04 3.93 4.25 1p7mA22 PHE 165 H 0.14 0.46 -0.43 -0.55 8.34 7.95 1p7mA22 PHE 165 HA -0.09 -0.01 0.32 -0.75 4.62 4.09 1p7mA22 PHE 165 HB2 -0.02 0.07 0.04 -0.04 3.15 3.21 1p7mA22 PHE 165 HB3 -0.05 0.16 0.16 -0.04 3.06 3.29 1p7mA22 PHE 165 HD2 -0.06 0.03 -0.17 -0.04 7.28 7.04 1p7mA22 PHE 165 HE2 -0.07 -0.02 -0.05 -0.04 7.38 7.19 1p7mA22 PHE 165 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1p7mA22 MET 166 H 0.07 0.46 -0.28 -0.55 8.47 8.17 1p7mA22 MET 166 HA -0.24 -0.01 0.39 -0.75 4.52 3.90 1p7mA22 MET 166 HB2 -0.07 0.15 0.09 -0.04 2.15 2.28 1p7mA22 MET 166 HB3 -0.10 -0.04 -0.05 -0.04 2.03 1.80 1p7mA22 MET 166 HG2 0.05 -0.03 -0.05 -0.04 2.63 2.56 1p7mA22 MET 166 HG3 0.13 0.29 0.08 -0.04 2.56 3.03 1p7mA22 MET 166 HE3 -0.06 0.02 -0.13 -0.04 2.10 1.89 1p7mA22 GLN 167 H -0.24 0.37 -0.27 -0.55 8.47 7.78 1p7mA22 GLN 167 HA -0.03 0.11 0.40 -0.75 4.36 4.09 1p7mA22 GLN 167 HB2 -0.27 0.05 0.11 -0.04 2.15 1.99 1p7mA22 GLN 167 HB3 -0.21 0.03 0.10 -0.04 2.02 1.90 1p7mA22 GLN 167 HG2 0.60 -0.08 -0.05 -0.04 2.40 2.83 1p7mA22 GLN 167 HG3 0.61 0.03 -0.07 -0.04 2.39 2.91 1p7mA22 GLN 167 HE21 -0.09 -0.03 -0.04 -0.04 6.97 6.77 1p7mA22 GLN 167 HE22 0.06 0.01 -0.11 -0.04 7.69 7.61 1p7mA22 ALA 168 H -0.31 0.57 -0.09 -0.55 8.40 8.02 1p7mA22 ALA 168 HA -0.36 0.09 0.61 -0.75 4.34 3.93 1p7mA22 ALA 168 HB3 -0.32 -0.02 0.06 -0.04 1.41 1.08 1p7mA22 CYS 169 H -0.44 0.57 -0.11 -0.55 8.50 7.98 1p7mA22 CYS 169 HA -0.34 -0.06 0.29 -0.75 4.58 3.71 1p7mA22 CYS 169 HB2 -0.62 0.00 0.17 -0.04 2.97 2.48 1p7mA22 CYS 169 HB3 -0.58 -0.11 -0.03 -0.04 2.97 2.21 1p7mA22 GLY 170 H -0.21 0.27 -0.65 -0.55 8.43 7.30 1p7mA22 GLY 170 HA2 -0.06 -0.04 0.14 -0.51 4.01 3.54 1p7mA22 GLY 170 HA3 -0.05 0.51 0.65 -0.51 4.01 4.60 1p7mA22 LEU 171 H -0.32 0.12 -0.15 -0.55 8.37 7.47 1p7mA22 LEU 171 HA -0.54 0.06 0.32 -0.75 4.35 3.44 1p7mA22 LEU 171 HB2 -0.28 -0.02 0.09 -0.04 1.64 1.38 1p7mA22 LEU 171 HB3 -0.33 -0.01 -0.02 -0.04 1.64 1.24 1p7mA22 LEU 171 HG -0.70 0.01 -0.13 -0.04 1.64 0.78 1p7mA22 LEU 171 HD13 -0.30 -0.03 -0.11 -0.04 0.93 0.45 1p7mA22 LEU 171 HD23 -1.66 0.01 -0.13 -0.04 0.89 -0.93 1p7mA22 VAL 172 H -0.12 0.23 -0.24 -0.55 8.24 7.56 1p7mA22 VAL 172 HA -0.05 0.22 1.06 -0.75 4.13 4.61 1p7mA22 VAL 172 HB -0.02 0.04 -0.07 -0.04 2.12 2.03 1p7mA22 VAL 172 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.53 1p7mA22 VAL 172 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.72 1p7mA22 ASN 173 H -0.07 0.56 0.30 -0.55 8.53 8.78 1p7mA22 ASN 173 HA -0.19 0.16 0.90 -0.75 4.76 4.88 1p7mA22 ASN 173 HB2 -0.13 -0.04 0.06 -0.04 2.88 2.74 1p7mA22 ASN 173 HB3 -0.19 -0.04 0.14 -0.04 2.79 2.66 1p7mA22 ASN 173 HD21 -0.07 -0.10 0.01 -0.04 7.03 6.83 1p7mA22 ASN 173 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1p7mA22 ASP 174 H -0.42 0.16 0.16 -0.55 8.40 7.75 1p7mA22 ASP 174 HA -0.28 0.02 0.32 -0.75 4.63 3.93 1p7mA22 ASP 174 HB2 -0.10 0.04 0.61 -0.04 2.71 3.22 1p7mA22 ASP 174 HB3 -0.32 -0.02 0.07 -0.04 2.70 2.39 1p7mA22 HIS 175 H -0.68 0.09 0.09 -0.55 8.41 7.37 1p7mA22 HIS 175 HA 0.00 0.07 0.29 -0.75 4.63 4.25 1p7mA22 HIS 175 HB2 -0.09 -0.13 0.15 -0.04 3.26 3.15 1p7mA22 HIS 175 HB3 -0.14 -0.07 0.00 -0.04 3.20 2.95 1p7mA22 HIS 175 HD2 -0.11 0.00 -0.05 -0.04 6.97 6.78 1p7mA22 HIS 175 HE1 -0.79 0.16 0.18 -0.04 7.75 7.25 1p7mA22 VAL 176 H 0.16 0.07 -0.05 -0.55 8.24 7.86 1p7mA22 VAL 176 HA 0.08 0.39 0.57 -0.75 4.13 4.42 1p7mA22 VAL 176 HB 0.00 0.36 -0.13 -0.04 2.12 2.31 1p7mA22 VAL 176 HG13 0.04 0.01 -0.43 -0.04 0.97 0.55 1p7mA22 VAL 176 HG23 0.02 -0.09 -0.14 -0.04 0.95 0.71 1p7mA22 VAL 177 H -0.03 0.47 0.32 -0.55 8.24 8.45 1p7mA22 VAL 177 HA -0.97 0.02 0.40 -0.75 4.13 2.82 1p7mA22 VAL 177 HB -0.16 -0.09 0.12 -0.04 2.12 1.95 1p7mA22 VAL 177 HG13 -0.39 -0.02 -0.05 -0.04 0.97 0.47 1p7mA22 VAL 177 HG23 -0.10 0.05 -0.21 -0.04 0.95 0.65 1p7mA22 GLY 178 H -0.79 0.18 0.23 -0.55 8.43 7.50 1p7mA22 GLY 178 HA2 -0.13 0.09 0.36 -0.51 4.01 3.83 1p7mA22 GLY 178 HA3 -0.12 0.05 0.68 -0.51 4.01 4.11 1p7mA22 CYS 179 H 0.06 0.20 -0.02 -0.55 8.50 8.19 1p7mA22 CYS 179 HA 0.03 0.23 0.40 -0.75 4.58 4.48 1p7mA22 CYS 179 HB2 0.12 -0.18 0.12 -0.04 2.97 2.99 1p7mA22 CYS 179 HB3 0.22 0.11 0.13 -0.04 2.97 3.39 1p7mA22 CYS 180 H 0.01 0.56 0.43 -0.55 8.50 8.95 1p7mA22 CYS 180 HA 0.04 0.07 0.26 -0.75 4.58 4.19 1p7mA22 CYS 180 HB2 0.01 -0.03 0.08 -0.04 2.97 2.99 1p7mA22 CYS 180 HB3 -0.01 0.02 0.24 -0.04 2.97 3.17 1p7mA22 CYS 181 H 0.15 -0.00 -0.58 -0.55 8.50 7.51 1p7mA22 CYS 181 HA 0.02 0.18 0.67 -0.75 4.58 4.69 1p7mA22 CYS 181 HB2 -0.08 -0.11 0.11 -0.04 2.97 2.85 1p7mA22 CYS 181 HB3 -0.09 0.04 0.18 -0.04 2.97 3.06 1p7mA22 TYR 182 H 0.12 0.60 -0.62 -0.55 8.29 7.85 1p7mA22 TYR 182 HA -0.04 0.14 0.87 -0.75 4.56 4.77 1p7mA22 TYR 182 HB2 -0.03 -0.09 0.07 -0.04 3.06 2.97 1p7mA22 TYR 182 HB3 -0.02 -0.04 0.23 -0.04 2.98 3.11 1p7mA22 TYR 182 HD2 -0.03 0.09 -0.30 -0.04 7.15 6.86 1p7mA22 TYR 182 HE2 -0.02 0.11 -0.16 -0.04 6.85 6.74 1p7mA22 PRO 183 HA 0.07 0.12 0.58 -0.51 4.44 4.69 1p7mA22 PRO 183 HB2 0.01 0.16 -0.01 -0.04 2.28 2.40 1p7mA22 PRO 183 HB3 0.01 0.10 -0.00 -0.04 2.02 2.09 1p7mA22 PRO 183 HG2 -0.04 -0.10 0.10 -0.04 2.03 1.94 1p7mA22 PRO 183 HG3 -0.03 0.10 -0.01 -0.04 2.03 2.05 1p7mA22 PRO 183 HD2 -0.18 0.08 0.11 -0.04 3.68 3.66 1p7mA22 PRO 183 HD3 -0.06 0.23 -0.38 -0.04 3.65 3.40 1p7mA22 GLY 184 H -0.00 0.21 0.03 -0.55 8.43 8.12 1p7mA22 GLY 184 HA2 0.02 0.02 0.37 -0.51 4.01 3.92 1p7mA22 GLY 184 HA3 0.12 0.07 0.39 -0.51 4.01 4.08 1p7mA22 ASN 185 H 0.05 0.79 -0.23 -0.55 8.53 8.60 1p7mA22 ASN 185 HA 0.02 0.17 0.81 -0.75 4.76 5.00 1p7mA22 ASN 185 HB2 0.01 -0.04 0.06 -0.04 2.88 2.87 1p7mA22 ASN 185 HB3 0.02 -0.03 -0.10 -0.04 2.79 2.64 1p7mA22 ASN 185 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1p7mA22 ASN 185 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1p7mA22 LYS 186 H 0.03 0.03 -0.01 -0.55 8.42 7.91 1p7mA22 LYS 186 HA 0.01 0.03 0.41 -0.75 4.32 4.02 1p7mA22 LYS 186 HB2 0.02 -0.02 0.03 -0.04 1.87 1.87 1p7mA22 LYS 186 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 1p7mA22 LYS 186 HG2 0.04 -0.02 0.22 -0.04 1.46 1.65 1p7mA22 LYS 186 HG3 0.03 0.08 0.10 -0.04 1.46 1.63 1p7mA22 LYS 186 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1p7mA22 LYS 186 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1p7mA22 LYS 186 HE2 0.02 0.07 0.07 -0.04 2.99 3.11 1p7mA22 LYS 186 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1p7mA22 PRO 187 HA 0.00 0.12 0.15 -0.51 4.44 4.20 1p7mA22 PRO 187 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1p7mA22 PRO 187 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1p7mA22 PRO 187 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1p7mA22 PRO 187 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 1p7mA22 PRO 187 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1p7mA22 PRO 187 HD3 0.01 0.16 0.17 -0.04 3.65 3.94