============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 53 1.000 -2.136 23.526 37.009 -99.200 -91.000 TRP 61 1.040 2.056 11.909 33.461 -99.200 -91.000 TRP6 61 1.020 -0.311 12.038 33.194 -99.200 -91.000 TYR 66 0.840 -6.649 15.814 21.833 -99.200 -91.000 PHE 77 1.000 2.791 25.034 33.137 -99.200 -91.000 PHE 101 1.000 7.505 25.440 28.560 -99.200 -91.000 HIS 103 0.900 10.279 28.927 39.258 -99.200 -91.000 TYR 111 0.840 4.211 14.081 25.303 -99.200 -91.000 PHE 125 1.000 11.769 25.010 23.904 -99.200 -91.000 PHE 149 1.000 15.494 23.448 18.876 -99.200 -91.000 HIS 170 0.900 26.633 27.703 10.781 -99.200 -91.000 PHE 173 1.000 18.635 20.905 13.963 -99.200 -91.000 PHE 185 1.000 6.491 14.617 8.530 -99.200 -91.000 PHE 189 1.000 13.231 22.765 6.361 -99.200 -91.000 TYR 198 0.840 23.491 23.469 10.831 -99.200 -91.000 TRP 202 1.040 22.477 18.161 11.974 -99.200 -91.000 TRP6 202 1.020 20.545 16.766 12.218 -99.200 -91.000 HIS 219 0.900 15.928 2.330 7.026 -99.200 -91.000 TYR 243 0.840 23.729 33.389 -9.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m18A1 THR 2 HA 0.01 0.04 0.30 -0.75 4.39 3.98 3m18A1 THR 2 HB 0.00 -0.04 0.01 -0.04 4.32 4.26 3m18A1 THR 2 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 3m18A1 CYS 3 H 0.01 0.60 0.24 -0.55 8.50 8.81 3m18A1 CYS 3 HA 0.01 -0.01 0.43 -0.75 4.58 4.26 3m18A1 CYS 3 HB2 0.02 0.38 0.16 -0.04 2.97 3.48 3m18A1 CYS 3 HB3 0.02 -0.29 -0.04 -0.04 2.97 2.62 3m18A1 GLU 4 H 0.01 0.14 0.20 -0.55 8.60 8.40 3m18A1 GLU 4 HA 0.01 0.13 0.33 -0.75 4.29 4.01 3m18A1 GLU 4 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 3m18A1 GLU 4 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 3m18A1 GLU 4 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 3m18A1 GLU 4 HG3 0.01 0.01 -0.04 -0.04 2.34 2.27 3m18A1 THR 5 H 0.02 -0.05 -0.29 -0.55 8.28 7.40 3m18A1 THR 5 HA 0.01 0.15 0.46 -0.75 4.39 4.26 3m18A1 THR 5 HB 0.02 -0.12 0.01 -0.04 4.32 4.18 3m18A1 THR 5 HG23 0.02 -0.07 0.00 -0.04 1.22 1.13 3m18A1 VAL 6 H 0.02 0.07 -0.33 -0.55 8.24 7.45 3m18A1 VAL 6 HA 0.02 0.09 0.78 -0.75 4.13 4.27 3m18A1 VAL 6 HB 0.03 -0.04 0.01 -0.04 2.12 2.09 3m18A1 VAL 6 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 3m18A1 VAL 6 HG23 0.03 -0.02 -0.41 -0.04 0.95 0.51 3m18A1 THR 7 H 0.02 0.11 0.03 -0.55 8.28 7.89 3m18A1 THR 7 HA 0.01 0.09 0.10 -0.75 4.39 3.84 3m18A1 THR 7 HB 0.01 0.04 -0.02 -0.04 4.32 4.30 3m18A1 THR 7 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 3m18A1 GLY 8 H 0.01 0.16 0.22 -0.55 8.43 8.28 3m18A1 GLY 8 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 3m18A1 GLY 8 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 3m18A1 CYS 9 H 0.02 0.30 -0.36 -0.55 8.50 7.91 3m18A1 CYS 9 HA 0.03 0.24 0.92 -0.75 4.58 5.02 3m18A1 CYS 9 HB2 0.03 -0.08 -0.08 -0.04 2.97 2.79 3m18A1 CYS 9 HB3 0.04 0.09 -0.11 -0.04 2.97 2.94 3m18A1 THR 10 H 0.02 0.68 0.37 -0.55 8.28 8.80 3m18A1 THR 10 HA 0.01 0.14 1.04 -0.75 4.39 4.83 3m18A1 THR 10 HB 0.00 0.06 0.11 -0.04 4.32 4.45 3m18A1 THR 10 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3m18A1 CYS 11 H 0.00 0.41 0.14 -0.55 8.50 8.51 3m18A1 CYS 11 HA 0.00 0.29 0.99 -0.75 4.58 5.11 3m18A1 CYS 11 HB2 0.01 0.04 -0.11 -0.04 2.97 2.87 3m18A1 CYS 11 HB3 0.01 -0.07 -0.02 -0.04 2.97 2.85 3m18A1 ASN 12 H -0.01 0.60 0.14 -0.55 8.53 8.72 3m18A1 ASN 12 HA -0.01 0.17 0.56 -0.75 4.76 4.73 3m18A1 ASN 12 HB2 -0.03 0.14 0.04 -0.04 2.88 3.00 3m18A1 ASN 12 HB3 -0.04 -0.05 0.20 -0.04 2.79 2.86 3m18A1 ASN 12 HD21 -0.03 0.04 0.03 -0.04 7.03 7.03 3m18A1 ASN 12 HD22 -0.03 0.07 0.03 -0.04 7.74 7.77 3m18A1 GLU 13 H -0.00 0.27 0.04 -0.55 8.60 8.35 3m18A1 GLU 13 HA 0.00 0.09 0.34 -0.75 4.29 3.96 3m18A1 GLU 13 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 3m18A1 GLU 13 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 3m18A1 GLU 13 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 3m18A1 GLU 13 HG3 0.00 -0.06 0.01 -0.04 2.34 2.26 3m18A1 GLY 14 H -0.01 0.02 -0.20 -0.55 8.43 7.70 3m18A1 GLY 14 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 3m18A1 GLY 14 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 3m18A1 LYS 15 H -0.02 0.00 -0.16 -0.55 8.42 7.68 3m18A1 LYS 15 HA -0.03 0.18 0.58 -0.75 4.32 4.30 3m18A1 LYS 15 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 3m18A1 LYS 15 HB3 -0.07 0.02 0.10 -0.04 1.79 1.80 3m18A1 LYS 15 HG2 -0.05 0.06 0.00 -0.04 1.46 1.43 3m18A1 LYS 15 HG3 -0.04 -0.07 -0.05 -0.04 1.46 1.26 3m18A1 LYS 15 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.59 3m18A1 LYS 15 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 3m18A1 LYS 15 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.86 3m18A1 LYS 15 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 3m18A1 LYS 16 H -0.01 0.13 -0.61 -0.55 8.42 7.38 3m18A1 LYS 16 HA 0.00 0.02 0.27 -0.75 4.32 3.86 3m18A1 LYS 16 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 3m18A1 LYS 16 HB3 0.01 -0.04 0.23 -0.04 1.79 1.96 3m18A1 LYS 16 HG2 -0.00 0.08 -0.22 -0.04 1.46 1.28 3m18A1 LYS 16 HG3 0.01 0.03 -0.03 -0.04 1.46 1.42 3m18A1 LYS 16 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 3m18A1 LYS 16 HD3 0.01 0.10 0.06 -0.04 1.68 1.81 3m18A1 LYS 16 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3m18A1 LYS 16 HE3 0.01 -0.09 -0.00 -0.04 2.99 2.87 3m18A1 GLU 17 H -0.02 0.40 -0.00 -0.55 8.60 8.43 3m18A1 GLU 17 HA -0.01 0.27 1.01 -0.75 4.29 4.80 3m18A1 GLU 17 HB2 -0.05 -0.13 0.01 -0.04 2.09 1.88 3m18A1 GLU 17 HB3 -0.08 0.03 -0.06 -0.04 1.99 1.84 3m18A1 GLU 17 HG2 -0.12 0.06 -0.13 -0.04 2.34 2.11 3m18A1 GLU 17 HG3 -0.07 -0.01 -0.42 -0.04 2.34 1.80 3m18A1 VAL 18 H 0.04 0.76 0.38 -0.55 8.24 8.88 3m18A1 VAL 18 HA 0.03 0.20 0.89 -0.75 4.13 4.49 3m18A1 VAL 18 HB 0.08 0.01 0.20 -0.04 2.12 2.36 3m18A1 VAL 18 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 3m18A1 VAL 18 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 3m18A1 ASP 19 H 0.03 0.87 0.30 -0.55 8.40 9.05 3m18A1 ASP 19 HA 0.08 0.04 1.11 -0.75 4.63 5.11 3m18A1 ASP 19 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.57 3m18A1 ASP 19 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 3m18A1 CYS 20 H 0.08 0.57 0.34 -0.55 8.50 8.94 3m18A1 CYS 20 HA 0.04 0.20 0.97 -0.75 4.58 5.04 3m18A1 CYS 20 HB2 0.08 0.11 0.15 -0.04 2.97 3.27 3m18A1 CYS 20 HB3 0.05 0.03 0.16 -0.04 2.97 3.18 3m18A1 GLN 21 H 0.07 -0.09 -0.02 -0.55 8.47 7.88 3m18A1 GLN 21 HA 0.06 0.25 0.23 -0.75 4.36 4.15 3m18A1 GLN 21 HB2 0.09 -0.16 0.07 -0.04 2.15 2.10 3m18A1 GLN 21 HB3 0.05 -0.00 0.02 -0.04 2.02 2.04 3m18A1 GLN 21 HG2 0.03 0.09 -0.24 -0.04 2.40 2.24 3m18A1 GLN 21 HG3 0.06 0.11 -0.04 -0.04 2.39 2.48 3m18A1 GLN 21 HE21 0.10 -0.00 -0.03 -0.04 6.97 6.99 3m18A1 GLN 21 HE22 0.12 -0.10 0.00 -0.04 7.69 7.67 3m18A1 GLY 22 H 0.04 0.44 0.13 -0.55 8.43 8.50 3m18A1 GLY 22 HA2 0.02 0.14 0.41 -0.51 4.01 4.06 3m18A1 GLY 22 HA3 0.01 -0.05 0.41 -0.51 4.01 3.87 3m18A1 LYS 23 H 0.03 0.51 -0.29 -0.55 8.42 8.12 3m18A1 LYS 23 HA 0.02 0.06 0.88 -0.75 4.32 4.53 3m18A1 LYS 23 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 3m18A1 LYS 23 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 3m18A1 LYS 23 HG2 0.02 0.09 -0.37 -0.04 1.46 1.16 3m18A1 LYS 23 HG3 0.02 -0.06 0.04 -0.04 1.46 1.41 3m18A1 LYS 23 HD2 0.02 0.12 -0.17 -0.04 1.69 1.63 3m18A1 LYS 23 HD3 0.03 -0.10 -0.10 -0.04 1.68 1.47 3m18A1 LYS 23 HE2 0.02 -0.09 0.05 -0.04 2.99 2.92 3m18A1 LYS 23 HE3 0.02 0.08 0.03 -0.04 2.99 3.07 3m18A1 SER 24 H 0.02 0.10 0.11 -0.55 8.46 8.13 3m18A1 SER 24 HA 0.02 0.16 0.54 -0.75 4.49 4.45 3m18A1 SER 24 HB2 0.01 -0.06 0.17 -0.04 3.95 4.04 3m18A1 SER 24 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.86 3m18A1 LEU 25 H 0.03 0.76 0.40 -0.55 8.37 9.02 3m18A1 LEU 25 HA 0.02 0.11 0.99 -0.75 4.35 4.72 3m18A1 LEU 25 HB2 0.03 -0.04 0.08 -0.04 1.64 1.68 3m18A1 LEU 25 HB3 0.02 0.00 0.01 -0.04 1.64 1.64 3m18A1 LEU 25 HG 0.04 0.20 -0.09 -0.04 1.64 1.75 3m18A1 LEU 25 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 3m18A1 LEU 25 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 3m18A1 ASP 26 H 0.01 0.17 0.16 -0.55 8.40 8.19 3m18A1 ASP 26 HA 0.00 0.17 0.72 -0.75 4.63 4.77 3m18A1 ASP 26 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 3m18A1 ASP 26 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.72 3m18A1 SER 27 H 0.00 0.30 0.06 -0.55 8.46 8.28 3m18A1 SER 27 HA -0.02 0.02 0.27 -0.75 4.49 4.01 3m18A1 SER 27 HB2 -0.01 -0.04 -0.18 -0.04 3.95 3.68 3m18A1 SER 27 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 3m18A1 VAL 28 H -0.06 0.09 0.10 -0.55 8.24 7.82 3m18A1 VAL 28 HA 0.02 0.12 0.60 -0.75 4.13 4.12 3m18A1 VAL 28 HB -0.14 -0.02 0.17 -0.04 2.12 2.09 3m18A1 VAL 28 HG13 0.03 0.05 -0.08 -0.04 0.97 0.93 3m18A1 VAL 28 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.82 3m18A1 PRO 29 HA 0.01 0.01 0.32 -0.51 4.44 4.27 3m18A1 PRO 29 HB2 0.04 -0.04 0.01 -0.04 2.28 2.25 3m18A1 PRO 29 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 3m18A1 PRO 29 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3m18A1 PRO 29 HG3 0.03 0.10 0.09 -0.04 2.03 2.22 3m18A1 PRO 29 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 3m18A1 PRO 29 HD3 0.04 0.20 0.32 -0.04 3.65 4.17 3m18A1 SER 30 H 0.01 0.09 0.17 -0.55 8.46 8.18 3m18A1 SER 30 HA 0.01 0.23 0.51 -0.75 4.49 4.48 3m18A1 SER 30 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 3m18A1 SER 30 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 3m18A1 GLY 31 H 0.02 0.00 -0.12 -0.55 8.43 7.79 3m18A1 GLY 31 HA2 0.02 0.12 0.47 -0.51 4.01 4.11 3m18A1 GLY 31 HA3 0.02 0.26 0.35 -0.51 4.01 4.13 3m18A1 ILE 32 H 0.04 0.18 -0.52 -0.55 8.25 7.40 3m18A1 ILE 32 HA 0.05 -0.03 0.29 -0.75 4.18 3.73 3m18A1 ILE 32 HB 0.07 0.08 -0.04 -0.04 1.89 1.96 3m18A1 ILE 32 HG12 0.07 -0.07 -0.06 -0.04 1.49 1.39 3m18A1 ILE 32 HG13 0.06 -0.09 -0.10 -0.04 1.21 1.03 3m18A1 ILE 32 HG23 0.08 0.02 -0.15 -0.04 0.93 0.84 3m18A1 ILE 32 HD13 0.11 0.02 -0.04 -0.04 0.88 0.93 3m18A1 PRO 33 HA 0.03 0.07 0.44 -0.51 4.44 4.47 3m18A1 PRO 33 HB2 0.03 -0.06 -0.04 -0.04 2.28 2.18 3m18A1 PRO 33 HB3 0.02 0.02 0.06 -0.04 2.02 2.09 3m18A1 PRO 33 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 3m18A1 PRO 33 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 3m18A1 PRO 33 HD2 0.04 0.04 0.10 -0.04 3.68 3.82 3m18A1 PRO 33 HD3 0.03 0.14 0.12 -0.04 3.65 3.90 3m18A1 ALA 34 H 0.03 0.13 0.17 -0.55 8.40 8.18 3m18A1 ALA 34 HA 0.05 0.19 0.23 -0.75 4.34 4.06 3m18A1 ALA 34 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 3m18A1 ASP 35 H 0.03 -0.04 -0.46 -0.55 8.40 7.37 3m18A1 ASP 35 HA 0.03 0.21 0.81 -0.75 4.63 4.93 3m18A1 ASP 35 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 3m18A1 ASP 35 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 3m18A1 THR 36 H 0.04 0.47 -0.33 -0.55 8.28 7.92 3m18A1 THR 36 HA 0.03 -0.02 0.38 -0.75 4.39 4.03 3m18A1 THR 36 HB 0.07 0.03 -0.06 -0.04 4.32 4.31 3m18A1 THR 36 HG23 0.07 -0.04 -0.23 -0.04 1.22 0.98 3m18A1 GLU 37 H 0.03 0.58 0.40 -0.55 8.60 9.06 3m18A1 GLU 37 HA 0.05 0.25 0.78 -0.75 4.29 4.62 3m18A1 GLU 37 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 3m18A1 GLU 37 HB3 0.03 -0.10 0.12 -0.04 1.99 2.00 3m18A1 GLU 37 HG2 0.03 0.16 -0.04 -0.04 2.34 2.44 3m18A1 GLU 37 HG3 0.02 0.09 -0.08 -0.04 2.34 2.34 3m18A1 LYS 38 H 0.04 0.48 0.36 -0.55 8.42 8.75 3m18A1 LYS 38 HA 0.27 0.24 1.12 -0.75 4.32 5.19 3m18A1 LYS 38 HB2 -0.11 0.06 -0.04 -0.04 1.87 1.73 3m18A1 LYS 38 HB3 -0.08 -0.02 0.15 -0.04 1.79 1.80 3m18A1 LYS 38 HG2 -0.15 -0.06 -0.26 -0.04 1.46 0.95 3m18A1 LYS 38 HG3 -0.45 -0.00 -0.04 -0.04 1.46 0.93 3m18A1 LYS 38 HD2 -0.74 0.04 -0.05 -0.04 1.69 0.91 3m18A1 LYS 38 HD3 -0.37 -0.02 -0.06 -0.04 1.68 1.18 3m18A1 LYS 38 HE2 -0.54 -0.03 -0.09 -0.04 2.99 2.28 3m18A1 LYS 38 HE3 -2.11 -0.03 -0.10 -0.04 2.99 0.72 3m18A1 LEU 39 H 0.37 0.62 0.29 -0.55 8.37 9.10 3m18A1 LEU 39 HA 0.17 0.29 1.12 -0.75 4.35 5.17 3m18A1 LEU 39 HB2 0.11 0.03 -0.12 -0.04 1.64 1.63 3m18A1 LEU 39 HB3 0.08 -0.01 0.17 -0.04 1.64 1.85 3m18A1 LEU 39 HG 0.13 -0.08 -0.23 -0.04 1.64 1.42 3m18A1 LEU 39 HD13 0.13 0.02 -0.03 -0.04 0.93 1.01 3m18A1 LEU 39 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 3m18A1 ASP 40 H 0.20 0.72 0.40 -0.55 8.40 9.16 3m18A1 ASP 40 HA 0.27 0.06 1.04 -0.75 4.63 5.25 3m18A1 ASP 40 HB2 0.44 0.05 0.04 -0.04 2.71 3.21 3m18A1 ASP 40 HB3 0.18 -0.11 0.35 -0.04 2.70 3.08 3m18A1 LEU 41 H 0.06 0.65 0.37 -0.55 8.37 8.90 3m18A1 LEU 41 HA 0.09 0.17 0.76 -0.75 4.35 4.61 3m18A1 LEU 41 HB2 0.09 0.11 0.07 -0.04 1.64 1.87 3m18A1 LEU 41 HB3 0.11 -0.06 0.16 -0.04 1.64 1.80 3m18A1 LEU 41 HG 0.14 -0.08 -0.43 -0.04 1.64 1.23 3m18A1 LEU 41 HD13 0.30 -0.00 -0.07 -0.04 0.93 1.11 3m18A1 LEU 41 HD23 0.11 0.03 -0.01 -0.04 0.89 0.98 3m18A1 GLN 42 H 0.08 -0.06 0.01 -0.55 8.47 7.95 3m18A1 GLN 42 HA 0.07 0.28 0.34 -0.75 4.36 4.28 3m18A1 GLN 42 HB2 0.05 -0.15 0.04 -0.04 2.15 2.05 3m18A1 GLN 42 HB3 0.08 -0.08 0.08 -0.04 2.02 2.06 3m18A1 GLN 42 HG2 0.07 0.04 -0.32 -0.04 2.40 2.15 3m18A1 GLN 42 HG3 0.17 0.19 -0.15 -0.04 2.39 2.55 3m18A1 GLN 42 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 3m18A1 GLN 42 HE22 0.00 0.05 -0.10 -0.04 7.69 7.59 3m18A1 SER 43 H 0.11 0.49 0.17 -0.55 8.46 8.68 3m18A1 SER 43 HA 0.08 0.34 0.49 -0.75 4.49 4.65 3m18A1 SER 43 HB2 0.02 -0.02 -0.06 -0.04 3.95 3.85 3m18A1 SER 43 HB3 0.01 0.02 0.24 -0.04 3.93 4.15 3m18A1 THR 44 H 0.06 0.13 -0.06 -0.55 8.28 7.86 3m18A1 THR 44 HA 0.04 0.41 0.84 -0.75 4.39 4.92 3m18A1 THR 44 HB 0.04 -0.04 0.20 -0.04 4.32 4.49 3m18A1 THR 44 HG23 0.06 0.02 -0.24 -0.04 1.22 1.02 3m18A1 GLY 45 H 0.05 0.07 0.05 -0.55 8.43 8.06 3m18A1 GLY 45 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 3m18A1 GLY 45 HA3 0.03 0.17 0.54 -0.51 4.01 4.24 3m18A1 LEU 46 H 0.05 -0.02 -0.10 -0.55 8.37 7.75 3m18A1 LEU 46 HA 0.02 0.15 0.39 -0.75 4.35 4.15 3m18A1 LEU 46 HB2 0.06 -0.05 0.06 -0.04 1.64 1.67 3m18A1 LEU 46 HB3 0.04 0.03 -0.04 -0.04 1.64 1.63 3m18A1 LEU 46 HG 0.06 -0.00 -0.06 -0.04 1.64 1.59 3m18A1 LEU 46 HD13 0.10 0.01 -0.02 -0.04 0.93 0.97 3m18A1 LEU 46 HD23 0.02 0.05 -0.21 -0.04 0.89 0.71 3m18A1 ALA 47 H 0.01 0.09 0.21 -0.55 8.40 8.16 3m18A1 ALA 47 HA 0.02 0.19 0.61 -0.75 4.34 4.41 3m18A1 ALA 47 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 3m18A1 THR 48 H -0.00 0.15 0.17 -0.55 8.28 8.05 3m18A1 THR 48 HA -0.01 0.14 0.80 -0.75 4.39 4.57 3m18A1 THR 48 HB -0.03 0.05 0.08 -0.04 4.32 4.38 3m18A1 THR 48 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 3m18A1 LEU 49 H -0.04 0.26 0.23 -0.55 8.37 8.27 3m18A1 LEU 49 HA -0.10 0.16 0.35 -0.75 4.35 4.00 3m18A1 LEU 49 HB2 -0.06 -0.07 0.09 -0.04 1.64 1.57 3m18A1 LEU 49 HB3 -0.10 0.00 0.20 -0.04 1.64 1.70 3m18A1 LEU 49 HG 0.05 -0.06 -0.37 -0.04 1.64 1.22 3m18A1 LEU 49 HD13 0.24 0.01 -0.05 -0.04 0.93 1.09 3m18A1 LEU 49 HD23 0.04 0.06 0.06 -0.04 0.89 1.00 3m18A1 SER 50 H -0.16 0.23 0.21 -0.55 8.46 8.20 3m18A1 SER 50 HA -0.09 0.16 0.65 -0.75 4.49 4.45 3m18A1 SER 50 HB2 -0.07 -0.01 0.16 -0.04 3.95 3.99 3m18A1 SER 50 HB3 -0.07 0.15 -0.15 -0.04 3.93 3.82 3m18A1 ASP 51 H -0.08 0.21 0.12 -0.55 8.40 8.10 3m18A1 ASP 51 HA -0.09 0.05 0.00 -0.75 4.63 3.84 3m18A1 ASP 51 HB2 -0.05 0.03 0.10 -0.04 2.71 2.75 3m18A1 ASP 51 HB3 -0.05 0.13 0.00 -0.04 2.70 2.74 3m18A1 ALA 52 H -0.07 -0.01 -0.38 -0.55 8.40 7.39 3m18A1 ALA 52 HA -0.03 0.22 0.70 -0.75 4.34 4.47 3m18A1 ALA 52 HB3 -0.04 0.03 0.02 -0.04 1.41 1.37 3m18A1 THR 53 H -0.17 0.26 -0.14 -0.55 8.28 7.68 3m18A1 THR 53 HA -0.24 0.08 0.31 -0.75 4.39 3.80 3m18A1 THR 53 HB -0.61 0.09 0.15 -0.04 4.32 3.91 3m18A1 THR 53 HG23 -0.95 0.02 -0.05 -0.04 1.22 0.21 3m18A1 PHE 54 H -0.08 0.14 -0.19 -0.55 8.34 7.66 3m18A1 PHE 54 HA 0.05 0.25 0.78 -0.75 4.62 4.94 3m18A1 PHE 54 HB2 0.10 0.08 0.04 -0.04 3.15 3.33 3m18A1 PHE 54 HB3 0.09 0.01 0.11 -0.04 3.06 3.23 3m18A1 PHE 54 HD2 0.09 0.16 -0.01 -0.04 7.28 7.48 3m18A1 PHE 54 HE2 0.11 -0.03 -0.07 -0.04 7.38 7.36 3m18A1 PHE 54 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.29 3m18A1 ARG 55 H 0.02 0.34 -0.33 -0.55 8.46 7.94 3m18A1 ARG 55 HA 0.08 -0.06 0.29 -0.75 4.34 3.90 3m18A1 ARG 55 HB2 0.01 -0.04 0.16 -0.04 1.90 2.00 3m18A1 ARG 55 HB3 0.02 0.10 0.11 -0.04 1.80 1.98 3m18A1 ARG 55 HG2 0.04 0.04 -0.13 -0.04 1.67 1.58 3m18A1 ARG 55 HG3 0.04 0.00 0.05 -0.04 1.67 1.71 3m18A1 ARG 55 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 3m18A1 ARG 55 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 3m18A1 GLY 56 H 0.07 0.07 0.16 -0.55 8.43 8.18 3m18A1 GLY 56 HA2 0.05 -0.03 0.41 -0.51 4.01 3.93 3m18A1 GLY 56 HA3 0.05 0.19 0.72 -0.51 4.01 4.45 3m18A1 LEU 57 H 0.12 0.52 -0.26 -0.55 8.37 8.20 3m18A1 LEU 57 HA 0.08 0.21 0.64 -0.75 4.35 4.53 3m18A1 LEU 57 HB2 0.16 0.03 0.14 -0.04 1.64 1.93 3m18A1 LEU 57 HB3 0.10 -0.04 0.07 -0.04 1.64 1.73 3m18A1 LEU 57 HG 0.14 0.08 -0.27 -0.04 1.64 1.54 3m18A1 LEU 57 HD13 0.26 -0.03 -0.04 -0.04 0.93 1.07 3m18A1 LEU 57 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 3m18A1 THR 58 H 0.06 0.46 -0.15 -0.55 8.28 8.09 3m18A1 THR 58 HA 0.07 0.16 0.20 -0.75 4.39 4.06 3m18A1 THR 58 HB 0.05 0.00 0.16 -0.04 4.32 4.50 3m18A1 THR 58 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.23 3m18A1 LYS 59 H 0.05 0.15 -0.29 -0.55 8.42 7.78 3m18A1 LYS 59 HA 0.04 0.12 0.73 -0.75 4.32 4.46 3m18A1 LYS 59 HB2 0.04 0.23 -0.26 -0.04 1.87 1.83 3m18A1 LYS 59 HB3 0.03 -0.03 0.01 -0.04 1.79 1.75 3m18A1 LYS 59 HG2 0.04 0.01 0.04 -0.04 1.46 1.50 3m18A1 LYS 59 HG3 0.03 -0.05 0.04 -0.04 1.46 1.43 3m18A1 LYS 59 HD2 0.03 0.07 -0.13 -0.04 1.69 1.62 3m18A1 LYS 59 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.56 3m18A1 LYS 59 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 3m18A1 LYS 59 HE3 0.02 0.04 0.02 -0.04 2.99 3.04 3m18A1 LEU 60 H 0.05 0.24 -0.24 -0.55 8.37 7.87 3m18A1 LEU 60 HA 0.06 0.04 0.39 -0.75 4.35 4.09 3m18A1 LEU 60 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 3m18A1 LEU 60 HB3 0.01 -0.11 -0.15 -0.04 1.64 1.35 3m18A1 LEU 60 HG 0.06 0.06 -0.06 -0.04 1.64 1.66 3m18A1 LEU 60 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 3m18A1 LEU 60 HD23 0.08 0.01 -0.35 -0.04 0.89 0.59 3m18A1 THR 61 H 0.10 0.66 0.47 -0.55 8.28 8.95 3m18A1 THR 61 HA 0.05 0.26 0.72 -0.75 4.39 4.66 3m18A1 THR 61 HB 0.07 -0.06 0.22 -0.04 4.32 4.50 3m18A1 THR 61 HG23 0.04 0.10 -0.04 -0.04 1.22 1.28 3m18A1 TRP 62 H 0.19 0.39 0.30 -0.55 7.97 8.31 3m18A1 TRP 62 HA -0.05 0.13 1.02 -0.75 4.62 4.97 3m18A1 TRP 62 HB2 -0.02 0.06 -0.13 -0.04 3.23 3.09 3m18A1 TRP 62 HB3 -0.02 -0.05 0.26 -0.04 3.23 3.37 3m18A1 TRP 62 HD1 -0.01 0.04 0.01 -0.04 7.22 7.22 3m18A1 TRP 62 HE1 -0.02 -0.00 -0.05 -0.04 10.20 10.09 3m18A1 TRP 62 HE3 -0.03 -0.14 -0.23 -0.04 7.59 7.16 3m18A1 TRP 62 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.30 3m18A1 TRP 62 HZ3 -0.02 -0.07 -0.29 -0.04 7.13 6.71 3m18A1 TRP 62 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 3m18A1 LEU 63 H -0.40 0.69 0.35 -0.55 8.37 8.47 3m18A1 LEU 63 HA -0.13 0.26 0.98 -0.75 4.35 4.71 3m18A1 LEU 63 HB2 -0.23 0.05 -0.05 -0.04 1.64 1.37 3m18A1 LEU 63 HB3 -0.33 0.01 0.16 -0.04 1.64 1.44 3m18A1 LEU 63 HG -0.29 -0.08 -0.28 -0.04 1.64 0.94 3m18A1 LEU 63 HD13 -0.25 0.03 -0.01 -0.04 0.93 0.66 3m18A1 LEU 63 HD23 -0.62 0.00 -0.07 -0.04 0.89 0.16 3m18A1 ASN 64 H -0.28 0.66 0.33 -0.55 8.53 8.70 3m18A1 ASN 64 HA -0.50 0.06 1.10 -0.75 4.76 4.66 3m18A1 ASN 64 HB2 -1.49 0.07 -0.01 -0.04 2.88 1.41 3m18A1 ASN 64 HB3 -0.25 -0.09 0.30 -0.04 2.79 2.71 3m18A1 ASN 64 HD21 0.02 0.06 0.00 -0.04 7.03 7.07 3m18A1 ASN 64 HD22 0.19 0.03 0.03 -0.04 7.74 7.95 3m18A1 LEU 65 H -0.17 0.74 0.28 -0.55 8.37 8.68 3m18A1 LEU 65 HA 0.02 0.16 0.67 -0.75 4.35 4.44 3m18A1 LEU 65 HB2 0.02 0.19 0.16 -0.04 1.64 1.97 3m18A1 LEU 65 HB3 0.08 -0.06 0.14 -0.04 1.64 1.75 3m18A1 LEU 65 HG -0.01 -0.09 -0.34 -0.04 1.64 1.17 3m18A1 LEU 65 HD13 0.22 -0.00 -0.09 -0.04 0.93 1.02 3m18A1 LEU 65 HD23 0.22 0.01 -0.04 -0.04 0.89 1.04 3m18A1 ASP 66 H -0.08 -0.06 -0.19 -0.55 8.40 7.52 3m18A1 ASP 66 HA -0.07 0.25 0.21 -0.75 4.63 4.26 3m18A1 ASP 66 HB2 0.04 -0.07 -0.00 -0.04 2.71 2.64 3m18A1 ASP 66 HB3 -0.03 0.13 -0.04 -0.04 2.70 2.72 3m18A1 TYR 67 H -0.20 0.58 0.16 -0.55 8.29 8.28 3m18A1 TYR 67 HA 0.01 0.45 0.48 -0.75 4.56 4.75 3m18A1 TYR 67 HB2 0.00 -0.04 -0.29 -0.04 3.06 2.70 3m18A1 TYR 67 HB3 0.01 -0.02 0.27 -0.04 2.98 3.21 3m18A1 TYR 67 HD2 -0.00 -0.02 -0.04 -0.04 7.15 7.05 3m18A1 TYR 67 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.79 3m18A1 ASN 68 H 0.03 0.14 -0.04 -0.55 8.53 8.12 3m18A1 ASN 68 HA 0.07 0.04 0.84 -0.75 4.76 4.96 3m18A1 ASN 68 HB2 0.05 0.09 0.04 -0.04 2.88 3.02 3m18A1 ASN 68 HB3 0.05 0.08 0.22 -0.04 2.79 3.10 3m18A1 ASN 68 HD21 0.07 0.40 -0.03 -0.04 7.03 7.43 3m18A1 ASN 68 HD22 0.06 0.21 -0.20 -0.04 7.74 7.77 3m18A1 GLN 69 H 0.04 0.71 0.14 -0.55 8.47 8.81 3m18A1 GLN 69 HA 0.03 0.24 0.91 -0.75 4.36 4.77 3m18A1 GLN 69 HB2 0.03 0.08 -0.08 -0.04 2.15 2.13 3m18A1 GLN 69 HB3 0.02 -0.03 0.18 -0.04 2.02 2.15 3m18A1 GLN 69 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 3m18A1 GLN 69 HG3 0.03 0.07 -0.08 -0.04 2.39 2.37 3m18A1 GLN 69 HE21 0.06 0.00 -0.14 -0.04 6.97 6.86 3m18A1 GLN 69 HE22 0.05 0.07 -0.18 -0.04 7.69 7.60 3m18A1 LEU 70 H 0.03 0.06 -0.19 -0.55 8.37 7.73 3m18A1 LEU 70 HA 0.02 0.19 0.29 -0.75 4.35 4.09 3m18A1 LEU 70 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 3m18A1 LEU 70 HB3 0.04 0.06 -0.09 -0.04 1.64 1.60 3m18A1 LEU 70 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 3m18A1 LEU 70 HD13 0.10 0.00 -0.09 -0.04 0.93 0.91 3m18A1 LEU 70 HD23 0.04 0.00 -0.48 -0.04 0.89 0.41 3m18A1 GLN 71 H 0.00 0.18 0.29 -0.55 8.47 8.40 3m18A1 GLN 71 HA 0.01 0.32 0.78 -0.75 4.36 4.71 3m18A1 GLN 71 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.16 3m18A1 GLN 71 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.12 3m18A1 GLN 71 HG2 0.01 0.06 -0.10 -0.04 2.40 2.32 3m18A1 GLN 71 HG3 0.00 0.14 0.10 -0.04 2.39 2.59 3m18A1 GLN 71 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 3m18A1 GLN 71 HE22 0.01 0.07 0.03 -0.04 7.69 7.75 3m18A1 THR 72 H -0.01 0.19 0.24 -0.55 8.28 8.16 3m18A1 THR 72 HA -0.01 0.18 0.69 -0.75 4.39 4.50 3m18A1 THR 72 HB -0.02 0.06 -0.01 -0.04 4.32 4.30 3m18A1 THR 72 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 3m18A1 LEU 73 H -0.05 0.23 0.14 -0.55 8.37 8.15 3m18A1 LEU 73 HA -0.07 0.12 0.73 -0.75 4.35 4.37 3m18A1 LEU 73 HB2 -0.10 0.01 0.01 -0.04 1.64 1.51 3m18A1 LEU 73 HB3 -0.18 0.01 0.07 -0.04 1.64 1.49 3m18A1 LEU 73 HG 0.02 -0.02 -0.25 -0.04 1.64 1.35 3m18A1 LEU 73 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 3m18A1 LEU 73 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 3m18A1 SER 74 H -0.16 0.11 0.05 -0.55 8.46 7.91 3m18A1 SER 74 HA -0.10 0.24 0.87 -0.75 4.49 4.75 3m18A1 SER 74 HB2 -0.09 -0.03 0.11 -0.04 3.95 3.89 3m18A1 SER 74 HB3 -0.09 0.16 0.07 -0.04 3.93 4.03 3m18A1 ALA 75 H -0.10 0.19 0.15 -0.55 8.40 8.10 3m18A1 ALA 75 HA -0.13 0.11 0.18 -0.75 4.34 3.75 3m18A1 ALA 75 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 3m18A1 GLY 76 H -0.12 -0.07 -0.43 -0.55 8.43 7.26 3m18A1 GLY 76 HA2 -0.14 0.26 0.62 -0.51 4.01 4.23 3m18A1 GLY 76 HA3 -0.10 0.03 0.25 -0.51 4.01 3.67 3m18A1 VAL 77 H -0.24 0.40 -0.27 -0.55 8.24 7.58 3m18A1 VAL 77 HA -0.13 0.10 0.15 -0.75 4.13 3.49 3m18A1 VAL 77 HB -0.29 -0.21 -0.05 -0.04 2.12 1.53 3m18A1 VAL 77 HG13 -1.11 0.09 -0.07 -0.04 0.97 -0.16 3m18A1 VAL 77 HG23 -0.21 0.03 -0.06 -0.04 0.95 0.67 3m18A1 PHE 78 H -0.17 0.17 -0.32 -0.55 8.34 7.47 3m18A1 PHE 78 HA 0.10 0.22 0.87 -0.75 4.62 5.06 3m18A1 PHE 78 HB2 0.07 0.16 0.02 -0.04 3.15 3.36 3m18A1 PHE 78 HB3 0.06 0.03 0.08 -0.04 3.06 3.20 3m18A1 PHE 78 HD2 0.08 0.15 -0.10 -0.04 7.28 7.36 3m18A1 PHE 78 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.32 3m18A1 PHE 78 HZ 0.10 -0.01 -0.11 -0.04 7.32 7.26 3m18A1 ASP 79 H -0.01 0.43 -0.32 -0.55 8.40 7.95 3m18A1 ASP 79 HA -0.31 0.01 0.17 -0.75 4.63 3.75 3m18A1 ASP 79 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 3m18A1 ASP 79 HB3 -0.02 0.00 -0.09 -0.04 2.70 2.56 3m18A1 ASP 80 H 0.11 0.12 -0.24 -0.55 8.40 7.84 3m18A1 ASP 80 HA 0.13 0.11 0.42 -0.75 4.63 4.53 3m18A1 ASP 80 HB2 0.12 0.08 -0.09 -0.04 2.71 2.79 3m18A1 ASP 80 HB3 0.10 -0.00 -0.05 -0.04 2.70 2.71 3m18A1 LEU 81 H 0.15 0.50 -0.43 -0.55 8.37 8.05 3m18A1 LEU 81 HA 0.08 0.16 0.34 -0.75 4.35 4.18 3m18A1 LEU 81 HB2 0.08 0.03 0.15 -0.04 1.64 1.86 3m18A1 LEU 81 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 3m18A1 LEU 81 HG 0.21 -0.05 -0.09 -0.04 1.64 1.67 3m18A1 LEU 81 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3m18A1 LEU 81 HD23 0.13 0.01 -0.19 -0.04 0.89 0.80 3m18A1 THR 82 H 0.09 0.45 0.03 -0.55 8.28 8.30 3m18A1 THR 82 HA 0.09 0.22 0.21 -0.75 4.39 4.15 3m18A1 THR 82 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 3m18A1 THR 82 HG23 0.08 0.02 0.04 -0.04 1.22 1.31 3m18A1 GLU 83 H 0.04 0.16 -0.29 -0.55 8.60 7.97 3m18A1 GLU 83 HA 0.03 0.14 0.88 -0.75 4.29 4.59 3m18A1 GLU 83 HB2 0.03 0.19 -0.08 -0.04 2.09 2.19 3m18A1 GLU 83 HB3 0.03 -0.07 0.12 -0.04 1.99 2.03 3m18A1 GLU 83 HG2 0.04 0.03 -0.01 -0.04 2.34 2.35 3m18A1 GLU 83 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3m18A1 LEU 84 H 0.02 0.32 -0.26 -0.55 8.37 7.91 3m18A1 LEU 84 HA 0.01 -0.04 0.21 -0.75 4.35 3.78 3m18A1 LEU 84 HB2 -0.03 0.15 0.02 -0.04 1.64 1.74 3m18A1 LEU 84 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.40 3m18A1 LEU 84 HG -0.11 -0.05 -0.31 -0.04 1.64 1.12 3m18A1 LEU 84 HD13 -0.09 -0.05 -0.41 -0.04 0.93 0.34 3m18A1 LEU 84 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 3m18A1 GLY 85 H 0.03 0.57 0.39 -0.55 8.43 8.88 3m18A1 GLY 85 HA2 -0.00 0.29 0.81 -0.51 4.01 4.60 3m18A1 GLY 85 HA3 0.04 0.04 0.44 -0.51 4.01 4.02 3m18A1 THR 86 H -0.01 0.43 0.34 -0.55 8.28 8.49 3m18A1 THR 86 HA -0.05 0.23 1.15 -0.75 4.39 4.97 3m18A1 THR 86 HB -0.11 -0.07 0.25 -0.04 4.32 4.35 3m18A1 THR 86 HG23 -0.15 -0.02 -0.15 -0.04 1.22 0.86 3m18A1 LEU 87 H -0.13 0.75 0.35 -0.55 8.37 8.79 3m18A1 LEU 87 HA -0.33 0.28 1.07 -0.75 4.35 4.61 3m18A1 LEU 87 HB2 -0.32 0.05 -0.07 -0.04 1.64 1.27 3m18A1 LEU 87 HB3 -0.25 -0.03 0.19 -0.04 1.64 1.50 3m18A1 LEU 87 HG -0.20 -0.08 -0.28 -0.04 1.64 1.04 3m18A1 LEU 87 HD13 -0.49 0.01 -0.08 -0.04 0.93 0.33 3m18A1 LEU 87 HD23 -0.52 0.00 -0.10 -0.04 0.89 0.24 3m18A1 GLY 88 H -0.37 0.73 0.36 -0.55 8.43 8.61 3m18A1 GLY 88 HA2 -0.13 0.08 0.91 -0.51 4.01 4.37 3m18A1 GLY 88 HA3 -0.34 -0.05 0.47 -0.51 4.01 3.59 3m18A1 LEU 89 H -0.01 0.61 0.31 -0.55 8.37 8.74 3m18A1 LEU 89 HA 0.00 0.14 0.54 -0.75 4.35 4.28 3m18A1 LEU 89 HB2 0.07 0.11 0.02 -0.04 1.64 1.80 3m18A1 LEU 89 HB3 0.10 -0.04 0.11 -0.04 1.64 1.77 3m18A1 LEU 89 HG 0.02 -0.05 -0.41 -0.04 1.64 1.16 3m18A1 LEU 89 HD13 0.33 -0.00 -0.13 -0.04 0.93 1.08 3m18A1 LEU 89 HD23 0.19 0.01 -0.03 -0.04 0.89 1.02 3m18A1 ALA 90 H -0.07 -0.10 -0.01 -0.55 8.40 7.68 3m18A1 ALA 90 HA -0.04 0.24 0.17 -0.75 4.34 3.95 3m18A1 ALA 90 HB3 -0.07 -0.04 0.01 -0.04 1.41 1.27 3m18A1 ASN 91 H -0.12 0.64 0.22 -0.55 8.53 8.72 3m18A1 ASN 91 HA -0.18 0.45 0.55 -0.75 4.76 4.83 3m18A1 ASN 91 HB2 -1.17 -0.12 -0.02 -0.04 2.88 1.54 3m18A1 ASN 91 HB3 -0.70 0.04 0.25 -0.04 2.79 2.33 3m18A1 ASN 91 HD21 -0.10 -0.08 -0.00 -0.04 7.03 6.80 3m18A1 ASN 91 HD22 -0.15 0.21 0.18 -0.04 7.74 7.94 3m18A1 ASN 92 H -0.06 0.09 -0.21 -0.55 8.53 7.80 3m18A1 ASN 92 HA -0.01 0.37 0.73 -0.75 4.76 5.09 3m18A1 ASN 92 HB2 0.00 0.08 0.02 -0.04 2.88 2.95 3m18A1 ASN 92 HB3 0.02 -0.03 0.16 -0.04 2.79 2.90 3m18A1 ASN 92 HD21 0.01 0.50 -0.09 -0.04 7.03 7.40 3m18A1 ASN 92 HD22 -0.02 0.22 -0.49 -0.04 7.74 7.40 3m18A1 GLN 93 H 0.01 0.45 0.03 -0.55 8.47 8.42 3m18A1 GLN 93 HA 0.00 0.23 0.85 -0.75 4.36 4.69 3m18A1 GLN 93 HB2 0.01 0.04 -0.11 -0.04 2.15 2.05 3m18A1 GLN 93 HB3 0.01 -0.04 0.13 -0.04 2.02 2.07 3m18A1 GLN 93 HG2 0.01 0.03 -0.10 -0.04 2.40 2.29 3m18A1 GLN 93 HG3 0.01 -0.00 -0.39 -0.04 2.39 1.97 3m18A1 GLN 93 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3m18A1 GLN 93 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 3m18A1 LEU 94 H 0.01 0.07 -0.16 -0.55 8.37 7.74 3m18A1 LEU 94 HA 0.01 0.12 0.17 -0.75 4.35 3.90 3m18A1 LEU 94 HB2 0.04 -0.06 0.06 -0.04 1.64 1.63 3m18A1 LEU 94 HB3 0.03 0.06 -0.14 -0.04 1.64 1.55 3m18A1 LEU 94 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 3m18A1 LEU 94 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 3m18A1 LEU 94 HD23 0.03 -0.01 -0.46 -0.04 0.89 0.41 3m18A1 ALA 95 H 0.00 0.62 0.41 -0.55 8.40 8.88 3m18A1 ALA 95 HA 0.00 0.21 0.47 -0.75 4.34 4.27 3m18A1 ALA 95 HB3 -0.00 0.01 0.15 -0.04 1.41 1.52 3m18A1 SER 96 H -0.00 0.29 0.12 -0.55 8.46 8.32 3m18A1 SER 96 HA -0.01 0.08 0.57 -0.75 4.49 4.38 3m18A1 SER 96 HB2 -0.03 0.00 0.10 -0.04 3.95 3.98 3m18A1 SER 96 HB3 -0.02 0.12 -0.13 -0.04 3.93 3.85 3m18A1 LEU 97 H -0.04 0.25 0.19 -0.55 8.37 8.22 3m18A1 LEU 97 HA -0.07 0.14 0.74 -0.75 4.35 4.41 3m18A1 LEU 97 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.56 3m18A1 LEU 97 HB3 -0.19 0.07 -0.00 -0.04 1.64 1.47 3m18A1 LEU 97 HG 0.05 -0.03 -0.22 -0.04 1.64 1.40 3m18A1 LEU 97 HD13 0.14 -0.00 -0.06 -0.04 0.93 0.96 3m18A1 LEU 97 HD23 0.06 0.03 -0.04 -0.04 0.89 0.90 3m18A1 PRO 98 HA -0.09 0.06 0.58 -0.51 4.44 4.48 3m18A1 PRO 98 HB2 -0.14 0.11 -0.15 -0.04 2.28 2.07 3m18A1 PRO 98 HB3 -0.10 -0.01 0.04 -0.04 2.02 1.91 3m18A1 PRO 98 HG2 -0.16 0.07 -0.54 -0.04 2.03 1.36 3m18A1 PRO 98 HG3 -0.10 0.33 -0.14 -0.04 2.03 2.07 3m18A1 PRO 98 HD2 -0.20 0.09 0.09 -0.04 3.68 3.61 3m18A1 PRO 98 HD3 -0.10 0.10 0.12 -0.04 3.65 3.72 3m18A1 LEU 99 H -0.08 0.11 0.17 -0.55 8.37 8.02 3m18A1 LEU 99 HA -0.10 0.03 0.54 -0.75 4.35 4.07 3m18A1 LEU 99 HB2 -0.06 -0.03 0.16 -0.04 1.64 1.67 3m18A1 LEU 99 HB3 -0.05 0.07 -0.03 -0.04 1.64 1.59 3m18A1 LEU 99 HG -0.06 -0.03 0.12 -0.04 1.64 1.63 3m18A1 LEU 99 HD13 -0.04 0.01 0.05 -0.04 0.93 0.91 3m18A1 LEU 99 HD23 -0.06 -0.00 0.07 -0.04 0.89 0.86 3m18A1 GLY 100 H -0.08 0.16 0.11 -0.55 8.43 8.07 3m18A1 GLY 100 HA2 -0.02 0.03 0.32 -0.51 4.01 3.82 3m18A1 GLY 100 HA3 -0.04 0.10 0.31 -0.51 4.01 3.87 3m18A1 VAL 101 H -0.21 0.38 -0.49 -0.55 8.24 7.36 3m18A1 VAL 101 HA -0.15 0.23 0.30 -0.75 4.13 3.75 3m18A1 VAL 101 HB -0.29 0.07 0.01 -0.04 2.12 1.86 3m18A1 VAL 101 HG13 -1.17 -0.01 -0.10 -0.04 0.97 -0.35 3m18A1 VAL 101 HG23 -0.19 0.00 -0.06 -0.04 0.95 0.66 3m18A1 PHE 102 H -0.12 0.08 -0.32 -0.55 8.34 7.43 3m18A1 PHE 102 HA 0.16 0.21 0.87 -0.75 4.62 5.11 3m18A1 PHE 102 HB2 0.11 0.14 -0.01 -0.04 3.15 3.35 3m18A1 PHE 102 HB3 0.10 0.03 0.07 -0.04 3.06 3.22 3m18A1 PHE 102 HD2 0.12 0.11 -0.14 -0.04 7.28 7.33 3m18A1 PHE 102 HE2 0.18 -0.01 -0.13 -0.04 7.38 7.37 3m18A1 PHE 102 HZ 0.14 0.00 -0.12 -0.04 7.32 7.30 3m18A1 ASP 103 H 0.12 0.58 -0.19 -0.55 8.40 8.35 3m18A1 ASP 103 HA 0.16 0.01 0.14 -0.75 4.63 4.18 3m18A1 ASP 103 HB2 0.15 0.13 0.11 -0.04 2.71 3.06 3m18A1 ASP 103 HB3 0.16 0.02 0.01 -0.04 2.70 2.85 3m18A1 HIS 104 H 0.29 0.10 -0.37 -0.55 8.41 7.88 3m18A1 HIS 104 HA 0.06 0.14 0.62 -0.75 4.63 4.70 3m18A1 HIS 104 HB2 0.11 -0.03 -0.15 -0.04 3.26 3.16 3m18A1 HIS 104 HB3 0.07 0.08 0.02 -0.04 3.20 3.33 3m18A1 HIS 104 HD2 0.05 -0.12 -0.25 -0.04 6.97 6.61 3m18A1 HIS 104 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 3m18A1 LEU 105 H 0.19 0.45 -0.45 -0.55 8.37 8.01 3m18A1 LEU 105 HA 0.09 0.22 0.53 -0.75 4.35 4.43 3m18A1 LEU 105 HB2 0.10 0.03 0.12 -0.04 1.64 1.85 3m18A1 LEU 105 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 3m18A1 LEU 105 HG 0.22 -0.11 -0.14 -0.04 1.64 1.57 3m18A1 LEU 105 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 3m18A1 LEU 105 HD23 0.10 0.02 -0.20 -0.04 0.89 0.77 3m18A1 THR 106 H 0.06 0.39 -0.22 -0.55 8.28 7.96 3m18A1 THR 106 HA 0.05 0.15 0.11 -0.75 4.39 3.94 3m18A1 THR 106 HB 0.03 -0.03 0.16 -0.04 4.32 4.43 3m18A1 THR 106 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 3m18A1 GLN 107 H 0.03 0.15 -0.37 -0.55 8.47 7.73 3m18A1 GLN 107 HA 0.01 0.09 0.63 -0.75 4.36 4.33 3m18A1 GLN 107 HB2 0.02 0.15 -0.17 -0.04 2.15 2.10 3m18A1 GLN 107 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 3m18A1 GLN 107 HG2 0.02 0.10 0.06 -0.04 2.40 2.54 3m18A1 GLN 107 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 3m18A1 GLN 107 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.81 3m18A1 GLN 107 HE22 0.02 -0.06 -0.19 -0.04 7.69 7.42 3m18A1 LEU 108 H 0.00 0.41 -0.33 -0.55 8.37 7.90 3m18A1 LEU 108 HA -0.04 0.05 0.23 -0.75 4.35 3.83 3m18A1 LEU 108 HB2 -0.04 0.11 0.03 -0.04 1.64 1.70 3m18A1 LEU 108 HB3 -0.06 -0.08 -0.06 -0.04 1.64 1.40 3m18A1 LEU 108 HG -0.12 -0.04 -0.28 -0.04 1.64 1.16 3m18A1 LEU 108 HD13 -0.12 -0.04 -0.45 -0.04 0.93 0.28 3m18A1 LEU 108 HD23 -0.24 -0.03 -0.14 -0.04 0.89 0.44 3m18A1 ASP 109 H -0.04 0.64 0.44 -0.55 8.40 8.90 3m18A1 ASP 109 HA -0.04 0.21 0.81 -0.75 4.63 4.86 3m18A1 ASP 109 HB2 -0.00 0.11 0.14 -0.04 2.71 2.91 3m18A1 ASP 109 HB3 -0.00 0.05 0.25 -0.04 2.70 2.96 3m18A1 LYS 110 H -0.06 0.60 0.46 -0.55 8.42 8.87 3m18A1 LYS 110 HA -0.20 0.22 1.07 -0.75 4.32 4.66 3m18A1 LYS 110 HB2 0.03 -0.07 0.17 -0.04 1.87 1.96 3m18A1 LYS 110 HB3 -0.30 -0.04 0.00 -0.04 1.79 1.41 3m18A1 LYS 110 HG2 -0.11 0.04 -0.02 -0.04 1.46 1.33 3m18A1 LYS 110 HG3 -0.02 0.01 -0.22 -0.04 1.46 1.19 3m18A1 LYS 110 HD2 0.19 -0.05 -0.02 -0.04 1.69 1.77 3m18A1 LYS 110 HD3 0.08 -0.03 -0.04 -0.04 1.68 1.65 3m18A1 LYS 110 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 3m18A1 LYS 110 HE3 0.05 0.04 -0.05 -0.04 2.99 3.00 3m18A1 LEU 111 H -0.30 0.65 0.27 -0.55 8.37 8.43 3m18A1 LEU 111 HA -0.17 0.20 0.96 -0.75 4.35 4.58 3m18A1 LEU 111 HB2 -0.32 0.06 -0.09 -0.04 1.64 1.26 3m18A1 LEU 111 HB3 -0.30 0.05 0.15 -0.04 1.64 1.50 3m18A1 LEU 111 HG -0.23 -0.08 -0.19 -0.04 1.64 1.10 3m18A1 LEU 111 HD13 -0.33 0.01 -0.08 -0.04 0.93 0.50 3m18A1 LEU 111 HD23 -0.67 0.01 -0.09 -0.04 0.89 0.10 3m18A1 TYR 112 H 0.08 0.74 0.31 -0.55 8.29 8.87 3m18A1 TYR 112 HA -0.09 0.10 0.97 -0.75 4.56 4.78 3m18A1 TYR 112 HB2 -0.12 -0.15 0.39 -0.04 3.06 3.14 3m18A1 TYR 112 HB3 -0.08 -0.02 0.11 -0.04 2.98 2.95 3m18A1 TYR 112 HD2 -0.10 0.07 -0.09 -0.04 7.15 6.99 3m18A1 TYR 112 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.71 3m18A1 LEU 113 H -0.01 0.59 0.26 -0.55 8.37 8.66 3m18A1 LEU 113 HA 0.05 0.16 0.69 -0.75 4.35 4.50 3m18A1 LEU 113 HB2 0.07 0.16 0.06 -0.04 1.64 1.89 3m18A1 LEU 113 HB3 0.10 -0.04 0.12 -0.04 1.64 1.78 3m18A1 LEU 113 HG 0.06 -0.07 -0.39 -0.04 1.64 1.20 3m18A1 LEU 113 HD13 0.31 -0.01 -0.13 -0.04 0.93 1.07 3m18A1 LEU 113 HD23 0.21 0.01 -0.07 -0.04 0.89 1.00 3m18A1 GLY 114 H 0.04 -0.09 -0.09 -0.55 8.43 7.75 3m18A1 GLY 114 HA2 0.00 0.34 0.20 -0.51 4.01 4.04 3m18A1 GLY 114 HA3 0.01 -0.08 0.21 -0.51 4.01 3.64 3m18A1 GLY 115 H -0.01 0.59 0.28 -0.55 8.43 8.75 3m18A1 GLY 115 HA2 -0.02 0.18 0.53 -0.51 4.01 4.19 3m18A1 GLY 115 HA3 -0.05 -0.11 0.38 -0.51 4.01 3.72 3m18A1 ASN 116 H -0.00 0.12 0.05 -0.55 8.53 8.15 3m18A1 ASN 116 HA -0.01 0.30 0.73 -0.75 4.76 5.03 3m18A1 ASN 116 HB2 0.03 0.09 0.08 -0.04 2.88 3.04 3m18A1 ASN 116 HB3 0.02 -0.07 0.21 -0.04 2.79 2.90 3m18A1 ASN 116 HD21 0.01 0.39 -0.06 -0.04 7.03 7.33 3m18A1 ASN 116 HD22 0.02 0.31 -0.31 -0.04 7.74 7.72 3m18A1 GLN 117 H 0.01 0.46 0.05 -0.55 8.47 8.45 3m18A1 GLN 117 HA 0.00 0.18 0.69 -0.75 4.36 4.48 3m18A1 GLN 117 HB2 0.00 0.05 -0.18 -0.04 2.15 1.99 3m18A1 GLN 117 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 3m18A1 GLN 117 HG2 0.00 -0.09 -0.39 -0.04 2.40 1.88 3m18A1 GLN 117 HG3 0.00 -0.00 -0.14 -0.04 2.39 2.22 3m18A1 GLN 117 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.79 3m18A1 GLN 117 HE22 0.00 0.03 -0.16 -0.04 7.69 7.51 3m18A1 LEU 118 H 0.02 0.05 -0.06 -0.55 8.37 7.83 3m18A1 LEU 118 HA 0.02 0.14 0.39 -0.75 4.35 4.15 3m18A1 LEU 118 HB2 0.04 -0.04 0.04 -0.04 1.64 1.65 3m18A1 LEU 118 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 3m18A1 LEU 118 HG 0.05 -0.00 -0.01 -0.04 1.64 1.63 3m18A1 LEU 118 HD13 0.11 0.01 -0.07 -0.04 0.93 0.93 3m18A1 LEU 118 HD23 0.04 0.02 -0.32 -0.04 0.89 0.58 3m18A1 LYS 119 H 0.00 0.23 0.28 -0.55 8.42 8.38 3m18A1 LYS 119 HA 0.00 0.36 0.69 -0.75 4.32 4.61 3m18A1 LYS 119 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.98 3m18A1 LYS 119 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.80 3m18A1 LYS 119 HG2 -0.00 0.07 0.04 -0.04 1.46 1.52 3m18A1 LYS 119 HG3 -0.00 0.19 -0.01 -0.04 1.46 1.60 3m18A1 LYS 119 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.71 3m18A1 LYS 119 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.63 3m18A1 LYS 119 HE2 -0.00 0.08 0.03 -0.04 2.99 3.05 3m18A1 LYS 119 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 3m18A1 SER 120 H 0.00 0.20 0.20 -0.55 8.46 8.31 3m18A1 SER 120 HA -0.00 0.15 0.67 -0.75 4.49 4.56 3m18A1 SER 120 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 3m18A1 SER 120 HB3 -0.01 0.07 -0.20 -0.04 3.93 3.74 3m18A1 LEU 121 H -0.03 0.23 0.15 -0.55 8.37 8.17 3m18A1 LEU 121 HA -0.04 0.21 0.90 -0.75 4.35 4.66 3m18A1 LEU 121 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.60 3m18A1 LEU 121 HB3 -0.14 0.04 0.01 -0.04 1.64 1.50 3m18A1 LEU 121 HG 0.06 -0.05 -0.24 -0.04 1.64 1.37 3m18A1 LEU 121 HD13 0.21 -0.00 -0.04 -0.04 0.93 1.06 3m18A1 LEU 121 HD23 0.15 0.03 -0.11 -0.04 0.89 0.92 3m18A1 PRO 122 HA -0.08 0.06 0.51 -0.51 4.44 4.42 3m18A1 PRO 122 HB2 -0.13 -0.01 -0.09 -0.04 2.28 2.01 3m18A1 PRO 122 HB3 -0.09 0.01 0.06 -0.04 2.02 1.95 3m18A1 PRO 122 HG2 -0.15 0.09 -0.29 -0.04 2.03 1.65 3m18A1 PRO 122 HG3 -0.09 0.23 -0.01 -0.04 2.03 2.12 3m18A1 PRO 122 HD2 -0.17 0.05 0.13 -0.04 3.68 3.65 3m18A1 PRO 122 HD3 -0.08 0.17 0.21 -0.04 3.65 3.91 3m18A1 SER 123 H -0.07 0.13 0.18 -0.55 8.46 8.15 3m18A1 SER 123 HA -0.08 0.04 0.56 -0.75 4.49 4.26 3m18A1 SER 123 HB2 -0.05 0.03 0.18 -0.04 3.95 4.07 3m18A1 SER 123 HB3 -0.05 -0.02 0.17 -0.04 3.93 3.99 3m18A1 GLY 124 H -0.09 0.18 0.23 -0.55 8.43 8.20 3m18A1 GLY 124 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 3m18A1 GLY 124 HA3 -0.03 0.10 0.16 -0.51 4.01 3.72 3m18A1 VAL 125 H -0.21 0.38 -0.17 -0.55 8.24 7.69 3m18A1 VAL 125 HA -0.11 -0.04 0.17 -0.75 4.13 3.39 3m18A1 VAL 125 HB -0.26 0.06 -0.03 -0.04 2.12 1.85 3m18A1 VAL 125 HG13 -1.09 0.01 -0.09 -0.04 0.97 -0.23 3m18A1 VAL 125 HG23 -0.20 -0.02 -0.03 -0.04 0.95 0.67 3m18A1 PHE 126 H -0.11 0.10 -0.27 -0.55 8.34 7.50 3m18A1 PHE 126 HA 0.16 0.22 0.77 -0.75 4.62 5.02 3m18A1 PHE 126 HB2 0.12 0.17 -0.01 -0.04 3.15 3.39 3m18A1 PHE 126 HB3 0.09 0.05 0.07 -0.04 3.06 3.23 3m18A1 PHE 126 HD2 0.12 0.11 -0.13 -0.04 7.28 7.34 3m18A1 PHE 126 HE2 0.18 -0.01 -0.13 -0.04 7.38 7.39 3m18A1 PHE 126 HZ 0.15 0.01 -0.12 -0.04 7.32 7.32 3m18A1 ASP 127 H 0.09 0.52 -0.27 -0.55 8.40 8.19 3m18A1 ASP 127 HA 0.12 0.01 -0.04 -0.75 4.63 3.97 3m18A1 ASP 127 HB2 0.05 0.11 0.09 -0.04 2.71 2.92 3m18A1 ASP 127 HB3 0.05 0.02 -0.02 -0.04 2.70 2.71 3m18A1 ARG 128 H 0.12 0.08 -0.36 -0.55 8.46 7.74 3m18A1 ARG 128 HA 0.07 0.12 0.52 -0.75 4.34 4.29 3m18A1 ARG 128 HB2 0.12 -0.03 -0.09 -0.04 1.90 1.86 3m18A1 ARG 128 HB3 0.08 0.12 0.07 -0.04 1.80 2.03 3m18A1 ARG 128 HG2 0.07 -0.11 -0.04 -0.04 1.67 1.56 3m18A1 ARG 128 HG3 0.08 0.05 0.07 -0.04 1.67 1.83 3m18A1 ARG 128 HD2 0.04 0.05 0.04 -0.04 3.22 3.31 3m18A1 ARG 128 HD3 0.05 0.05 -0.10 -0.04 3.22 3.17 3m18A1 LEU 129 H 0.12 0.42 -0.54 -0.55 8.37 7.84 3m18A1 LEU 129 HA 0.05 0.21 0.29 -0.75 4.35 4.15 3m18A1 LEU 129 HB2 0.08 0.05 0.12 -0.04 1.64 1.86 3m18A1 LEU 129 HB3 0.01 0.00 0.05 -0.04 1.64 1.66 3m18A1 LEU 129 HG 0.21 -0.12 -0.14 -0.04 1.64 1.55 3m18A1 LEU 129 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.87 3m18A1 LEU 129 HD23 0.10 0.03 -0.20 -0.04 0.89 0.77 3m18A1 THR 130 H 0.04 0.43 -0.04 -0.55 8.28 8.16 3m18A1 THR 130 HA 0.03 0.16 0.21 -0.75 4.39 4.04 3m18A1 THR 130 HB 0.03 -0.04 0.18 -0.04 4.32 4.44 3m18A1 THR 130 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 3m18A1 LYS 131 H 0.01 0.18 -0.30 -0.55 8.42 7.76 3m18A1 LYS 131 HA -0.00 0.12 0.80 -0.75 4.32 4.49 3m18A1 LYS 131 HB2 0.00 0.15 0.00 -0.04 1.87 1.98 3m18A1 LYS 131 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 3m18A1 LYS 131 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 3m18A1 LYS 131 HG3 0.01 -0.08 -0.15 -0.04 1.46 1.20 3m18A1 LYS 131 HD2 0.01 0.12 0.01 -0.04 1.69 1.79 3m18A1 LYS 131 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 3m18A1 LYS 131 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3m18A1 LYS 131 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 3m18A1 LEU 132 H -0.02 0.30 -0.26 -0.55 8.37 7.85 3m18A1 LEU 132 HA -0.07 0.10 0.29 -0.75 4.35 3.91 3m18A1 LEU 132 HB2 -0.06 0.09 0.05 -0.04 1.64 1.67 3m18A1 LEU 132 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.40 3m18A1 LEU 132 HG -0.16 -0.09 -0.27 -0.04 1.64 1.07 3m18A1 LEU 132 HD13 -0.15 -0.03 -0.46 -0.04 0.93 0.25 3m18A1 LEU 132 HD23 -0.23 -0.04 -0.11 -0.04 0.89 0.47 3m18A1 LYS 133 H -0.08 0.55 0.45 -0.55 8.42 8.78 3m18A1 LYS 133 HA -0.06 0.29 0.94 -0.75 4.32 4.73 3m18A1 LYS 133 HB2 -0.05 0.04 0.23 -0.04 1.87 2.04 3m18A1 LYS 133 HB3 -0.06 -0.13 0.09 -0.04 1.79 1.65 3m18A1 LYS 133 HG2 -0.03 0.17 0.11 -0.04 1.46 1.66 3m18A1 LYS 133 HG3 -0.03 0.17 0.05 -0.04 1.46 1.61 3m18A1 LYS 133 HD2 -0.02 -0.08 0.05 -0.04 1.69 1.60 3m18A1 LYS 133 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.63 3m18A1 LYS 133 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.97 3m18A1 LYS 133 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 3m18A1 GLU 134 H -0.15 0.46 0.32 -0.55 8.60 8.68 3m18A1 GLU 134 HA -0.17 0.22 1.09 -0.75 4.29 4.66 3m18A1 GLU 134 HB2 -0.14 0.06 -0.09 -0.04 2.09 1.87 3m18A1 GLU 134 HB3 -0.25 -0.09 0.18 -0.04 1.99 1.80 3m18A1 GLU 134 HG2 -0.34 -0.09 -0.18 -0.04 2.34 1.69 3m18A1 GLU 134 HG3 -0.18 0.05 0.06 -0.04 2.34 2.23 3m18A1 LEU 135 H -0.23 0.77 0.32 -0.55 8.37 8.68 3m18A1 LEU 135 HA -0.30 0.21 0.93 -0.75 4.35 4.44 3m18A1 LEU 135 HB2 -0.36 0.06 -0.04 -0.04 1.64 1.26 3m18A1 LEU 135 HB3 -0.34 0.02 0.16 -0.04 1.64 1.43 3m18A1 LEU 135 HG -0.30 -0.09 -0.30 -0.04 1.64 0.92 3m18A1 LEU 135 HD13 -0.37 0.01 -0.08 -0.04 0.93 0.45 3m18A1 LEU 135 HD23 -0.86 0.00 -0.10 -0.04 0.89 -0.11 3m18A1 ARG 136 H -0.23 0.66 0.29 -0.55 8.46 8.62 3m18A1 ARG 136 HA -0.13 0.05 0.97 -0.75 4.34 4.47 3m18A1 ARG 136 HB2 -0.09 -0.22 0.36 -0.04 1.90 1.91 3m18A1 ARG 136 HB3 -0.05 0.00 0.06 -0.04 1.80 1.78 3m18A1 ARG 136 HG2 -0.38 0.04 -0.12 -0.04 1.67 1.18 3m18A1 ARG 136 HG3 -0.19 -0.01 -0.00 -0.04 1.67 1.42 3m18A1 ARG 136 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.06 3m18A1 ARG 136 HD3 -0.14 0.04 -0.17 -0.04 3.22 2.91 3m18A1 LEU 137 H -0.07 0.73 0.30 -0.55 8.37 8.78 3m18A1 LEU 137 HA 0.02 0.15 0.68 -0.75 4.35 4.45 3m18A1 LEU 137 HB2 0.03 0.12 0.00 -0.04 1.64 1.75 3m18A1 LEU 137 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 3m18A1 LEU 137 HG -0.02 -0.08 -0.44 -0.04 1.64 1.06 3m18A1 LEU 137 HD13 0.22 -0.01 -0.14 -0.04 0.93 0.96 3m18A1 LEU 137 HD23 0.22 0.01 -0.09 -0.04 0.89 0.99 3m18A1 ASN 138 H -0.04 -0.10 -0.07 -0.55 8.53 7.76 3m18A1 ASN 138 HA -0.07 0.29 0.24 -0.75 4.76 4.46 3m18A1 ASN 138 HB2 -0.10 0.12 -0.08 -0.04 2.88 2.77 3m18A1 ASN 138 HB3 -0.09 -0.24 -0.21 -0.04 2.79 2.20 3m18A1 ASN 138 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 3m18A1 ASN 138 HD22 -0.02 0.12 -0.25 -0.04 7.74 7.55 3m18A1 THR 139 H -0.07 0.71 0.26 -0.55 8.28 8.63 3m18A1 THR 139 HA -0.03 0.25 0.55 -0.75 4.39 4.40 3m18A1 THR 139 HB -0.01 -0.11 0.16 -0.04 4.32 4.32 3m18A1 THR 139 HG23 0.00 0.02 0.13 -0.04 1.22 1.33 3m18A1 ASN 140 H -0.02 0.24 0.08 -0.55 8.53 8.28 3m18A1 ASN 140 HA 0.00 0.32 0.49 -0.75 4.76 4.81 3m18A1 ASN 140 HB2 0.01 0.16 -0.00 -0.04 2.88 3.01 3m18A1 ASN 140 HB3 0.02 -0.09 0.16 -0.04 2.79 2.84 3m18A1 ASN 140 HD21 0.03 0.42 -0.09 -0.04 7.03 7.34 3m18A1 ASN 140 HD22 0.02 0.29 -0.47 -0.04 7.74 7.54 3m18A1 GLN 141 H 0.01 0.50 0.02 -0.55 8.47 8.44 3m18A1 GLN 141 HA -0.01 0.16 0.75 -0.75 4.36 4.50 3m18A1 GLN 141 HB2 -0.00 0.08 -0.26 -0.04 2.15 1.93 3m18A1 GLN 141 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 3m18A1 GLN 141 HG2 -0.01 0.04 -0.10 -0.04 2.40 2.30 3m18A1 GLN 141 HG3 -0.00 -0.01 -0.50 -0.04 2.39 1.84 3m18A1 GLN 141 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 3m18A1 GLN 141 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.60 3m18A1 LEU 142 H -0.00 0.07 -0.07 -0.55 8.37 7.82 3m18A1 LEU 142 HA 0.01 0.10 0.19 -0.75 4.35 3.89 3m18A1 LEU 142 HB2 0.02 -0.04 0.03 -0.04 1.64 1.61 3m18A1 LEU 142 HB3 0.03 0.03 -0.17 -0.04 1.64 1.49 3m18A1 LEU 142 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 3m18A1 LEU 142 HD13 0.09 0.02 -0.10 -0.04 0.93 0.90 3m18A1 LEU 142 HD23 0.04 -0.00 -0.49 -0.04 0.89 0.40 3m18A1 GLN 143 H 0.00 0.60 0.39 -0.55 8.47 8.91 3m18A1 GLN 143 HA -0.01 0.21 0.52 -0.75 4.36 4.33 3m18A1 GLN 143 HB2 -0.01 0.03 0.21 -0.04 2.15 2.34 3m18A1 GLN 143 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.99 3m18A1 GLN 143 HG2 -0.01 0.20 0.22 -0.04 2.40 2.78 3m18A1 GLN 143 HG3 -0.01 -0.08 0.11 -0.04 2.39 2.37 3m18A1 GLN 143 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 3m18A1 GLN 143 HE22 -0.01 0.05 0.06 -0.04 7.69 7.75 3m18A1 SER 144 H 0.00 0.30 0.14 -0.55 8.46 8.36 3m18A1 SER 144 HA 0.02 0.08 0.38 -0.75 4.49 4.22 3m18A1 SER 144 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 3m18A1 SER 144 HB3 -0.00 0.14 -0.06 -0.04 3.93 3.97 3m18A1 ILE 145 H -0.00 0.20 0.14 -0.55 8.25 8.04 3m18A1 ILE 145 HA -0.04 0.18 0.82 -0.75 4.18 4.39 3m18A1 ILE 145 HB -0.08 -0.05 0.11 -0.04 1.89 1.83 3m18A1 ILE 145 HG12 0.14 0.06 -0.09 -0.04 1.49 1.56 3m18A1 ILE 145 HG13 0.08 -0.08 -0.22 -0.04 1.21 0.95 3m18A1 ILE 145 HG23 -0.41 0.05 -0.06 -0.04 0.93 0.46 3m18A1 ILE 145 HD13 0.24 0.00 -0.05 -0.04 0.88 1.02 3m18A1 PRO 146 HA -0.08 0.05 0.49 -0.51 4.44 4.39 3m18A1 PRO 146 HB2 -0.12 -0.02 -0.05 -0.04 2.28 2.05 3m18A1 PRO 146 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 3m18A1 PRO 146 HG2 -0.11 0.07 -0.05 -0.04 2.03 1.89 3m18A1 PRO 146 HG3 -0.08 0.14 0.05 -0.04 2.03 2.10 3m18A1 PRO 146 HD2 -0.13 0.06 0.17 -0.04 3.68 3.74 3m18A1 PRO 146 HD3 -0.06 0.17 0.15 -0.04 3.65 3.87 3m18A1 ALA 147 H -0.08 0.10 0.17 -0.55 8.40 8.04 3m18A1 ALA 147 HA -0.12 0.03 0.44 -0.75 4.34 3.94 3m18A1 ALA 147 HB3 -0.07 0.02 0.11 -0.04 1.41 1.44 3m18A1 GLY 148 H -0.13 0.16 0.13 -0.55 8.43 8.04 3m18A1 GLY 148 HA2 -0.07 0.05 0.32 -0.51 4.01 3.81 3m18A1 GLY 148 HA3 -0.06 0.09 0.27 -0.51 4.01 3.81 3m18A1 ALA 149 H -0.22 0.47 -0.54 -0.55 8.40 7.56 3m18A1 ALA 149 HA -0.09 -0.05 0.37 -0.75 4.34 3.81 3m18A1 ALA 149 HB3 -0.49 0.01 -0.02 -0.04 1.41 0.87 3m18A1 PHE 150 H -0.18 0.09 -0.36 -0.55 8.34 7.34 3m18A1 PHE 150 HA 0.10 0.20 0.72 -0.75 4.62 4.89 3m18A1 PHE 150 HB2 0.07 0.16 -0.03 -0.04 3.15 3.31 3m18A1 PHE 150 HB3 0.05 0.06 0.04 -0.04 3.06 3.18 3m18A1 PHE 150 HD2 0.07 0.09 -0.17 -0.04 7.28 7.23 3m18A1 PHE 150 HE2 0.13 -0.01 -0.14 -0.04 7.38 7.32 3m18A1 PHE 150 HZ 0.10 0.00 -0.13 -0.04 7.32 7.25 3m18A1 ASP 151 H 0.07 0.46 -0.31 -0.55 8.40 8.07 3m18A1 ASP 151 HA 0.09 0.00 0.14 -0.75 4.63 4.10 3m18A1 ASP 151 HB2 0.03 0.14 0.10 -0.04 2.71 2.93 3m18A1 ASP 151 HB3 0.04 0.03 -0.01 -0.04 2.70 2.71 3m18A1 LYS 152 H 0.11 0.10 -0.41 -0.55 8.42 7.66 3m18A1 LYS 152 HA 0.06 0.15 0.62 -0.75 4.32 4.39 3m18A1 LYS 152 HB2 0.10 -0.01 -0.07 -0.04 1.87 1.85 3m18A1 LYS 152 HB3 0.06 0.11 0.12 -0.04 1.79 2.04 3m18A1 LYS 152 HG2 0.06 -0.11 -0.08 -0.04 1.46 1.28 3m18A1 LYS 152 HG3 0.06 -0.01 0.03 -0.04 1.46 1.50 3m18A1 LYS 152 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 3m18A1 LYS 152 HD3 0.04 0.03 -0.22 -0.04 1.68 1.50 3m18A1 LYS 152 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 3m18A1 LYS 152 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 3m18A1 LEU 153 H 0.11 0.41 -0.45 -0.55 8.37 7.89 3m18A1 LEU 153 HA 0.04 0.22 0.40 -0.75 4.35 4.25 3m18A1 LEU 153 HB2 0.08 0.10 0.12 -0.04 1.64 1.91 3m18A1 LEU 153 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.65 3m18A1 LEU 153 HG 0.16 -0.13 -0.15 -0.04 1.64 1.48 3m18A1 LEU 153 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 3m18A1 LEU 153 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 3m18A1 THR 154 H 0.04 0.46 -0.04 -0.55 8.28 8.18 3m18A1 THR 154 HA 0.04 0.16 0.20 -0.75 4.39 4.03 3m18A1 THR 154 HB 0.03 -0.05 0.12 -0.04 4.32 4.39 3m18A1 THR 154 HG23 0.04 0.01 -0.02 -0.04 1.22 1.20 3m18A1 ASN 155 H 0.01 0.18 -0.23 -0.55 8.53 7.93 3m18A1 ASN 155 HA -0.00 0.13 0.89 -0.75 4.76 5.02 3m18A1 ASN 155 HB2 -0.01 0.13 -0.08 -0.04 2.88 2.87 3m18A1 ASN 155 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 3m18A1 ASN 155 HD21 0.01 -0.13 0.00 -0.04 7.03 6.87 3m18A1 ASN 155 HD22 0.01 0.57 0.24 -0.04 7.74 8.51 3m18A1 LEU 156 H -0.02 0.34 -0.28 -0.55 8.37 7.86 3m18A1 LEU 156 HA -0.07 0.09 0.34 -0.75 4.35 3.95 3m18A1 LEU 156 HB2 -0.06 0.05 0.02 -0.04 1.64 1.60 3m18A1 LEU 156 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.44 3m18A1 LEU 156 HG -0.15 -0.06 -0.28 -0.04 1.64 1.11 3m18A1 LEU 156 HD13 -0.17 -0.04 -0.45 -0.04 0.93 0.23 3m18A1 LEU 156 HD23 -0.25 -0.04 -0.15 -0.04 0.89 0.42 3m18A1 GLN 157 H -0.08 0.60 0.41 -0.55 8.47 8.84 3m18A1 GLN 157 HA -0.04 0.31 0.91 -0.75 4.36 4.78 3m18A1 GLN 157 HB2 -0.06 0.01 0.19 -0.04 2.15 2.25 3m18A1 GLN 157 HB3 -0.04 -0.10 0.13 -0.04 2.02 1.97 3m18A1 GLN 157 HG2 -0.03 0.16 -0.04 -0.04 2.40 2.46 3m18A1 GLN 157 HG3 -0.04 0.17 0.06 -0.04 2.39 2.54 3m18A1 GLN 157 HE21 -0.02 -0.09 0.03 -0.04 6.97 6.85 3m18A1 GLN 157 HE22 -0.02 0.07 0.03 -0.04 7.69 7.73 3m18A1 THR 158 H -0.11 0.43 0.36 -0.55 8.28 8.40 3m18A1 THR 158 HA -0.10 0.32 1.00 -0.75 4.39 4.85 3m18A1 THR 158 HB -0.12 -0.11 0.23 -0.04 4.32 4.27 3m18A1 THR 158 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.98 3m18A1 LEU 159 H -0.16 0.69 0.31 -0.55 8.37 8.67 3m18A1 LEU 159 HA -0.25 0.27 0.97 -0.75 4.35 4.58 3m18A1 LEU 159 HB2 -0.36 0.05 -0.07 -0.04 1.64 1.22 3m18A1 LEU 159 HB3 -0.32 0.02 0.17 -0.04 1.64 1.46 3m18A1 LEU 159 HG -0.32 -0.08 -0.31 -0.04 1.64 0.89 3m18A1 LEU 159 HD13 -0.51 0.03 -0.05 -0.04 0.93 0.35 3m18A1 LEU 159 HD23 -0.79 -0.00 -0.12 -0.04 0.89 -0.06 3m18A1 SER 160 H -0.17 0.64 0.34 -0.55 8.46 8.73 3m18A1 SER 160 HA -0.10 0.08 1.05 -0.75 4.49 4.77 3m18A1 SER 160 HB2 -0.09 0.09 0.02 -0.04 3.95 3.93 3m18A1 SER 160 HB3 -0.08 -0.25 0.23 -0.04 3.93 3.79 3m18A1 LEU 161 H -0.10 0.32 0.24 -0.55 8.37 8.28 3m18A1 LEU 161 HA -0.04 0.14 0.61 -0.75 4.35 4.32 3m18A1 LEU 161 HB2 -0.01 0.24 0.03 -0.04 1.64 1.86 3m18A1 LEU 161 HB3 0.05 -0.04 0.01 -0.04 1.64 1.61 3m18A1 LEU 161 HG -0.08 -0.07 -0.46 -0.04 1.64 0.99 3m18A1 LEU 161 HD13 0.15 -0.00 -0.14 -0.04 0.93 0.90 3m18A1 LEU 161 HD23 0.15 0.01 -0.14 -0.04 0.89 0.87 3m18A1 SER 162 H -0.21 -0.11 -0.07 -0.55 8.46 7.53 3m18A1 SER 162 HA -0.38 0.28 0.17 -0.75 4.49 3.80 3m18A1 SER 162 HB2 -1.76 0.09 -0.02 -0.04 3.95 2.23 3m18A1 SER 162 HB3 -0.92 -0.17 -0.04 -0.04 3.93 2.75 3m18A1 THR 163 H -0.32 0.41 0.21 -0.55 8.28 8.04 3m18A1 THR 163 HA -0.10 0.33 0.54 -0.75 4.39 4.41 3m18A1 THR 163 HB -0.08 -0.11 0.09 -0.04 4.32 4.18 3m18A1 THR 163 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 3m18A1 ASN 164 H -0.12 0.26 0.06 -0.55 8.53 8.18 3m18A1 ASN 164 HA -0.04 0.23 0.60 -0.75 4.76 4.80 3m18A1 ASN 164 HB2 -0.07 0.11 -0.13 -0.04 2.88 2.76 3m18A1 ASN 164 HB3 -0.04 -0.05 0.11 -0.04 2.79 2.77 3m18A1 ASN 164 HD21 -0.01 0.44 -0.08 -0.04 7.03 7.34 3m18A1 ASN 164 HD22 -0.04 0.29 -0.34 -0.04 7.74 7.60 3m18A1 GLN 165 H -0.04 0.37 -0.06 -0.55 8.47 8.20 3m18A1 GLN 165 HA -0.08 0.19 0.85 -0.75 4.36 4.57 3m18A1 GLN 165 HB2 -0.03 0.10 -0.35 -0.04 2.15 1.83 3m18A1 GLN 165 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.98 3m18A1 GLN 165 HG2 -0.03 -0.09 -0.35 -0.04 2.40 1.89 3m18A1 GLN 165 HG3 -0.02 0.04 -0.10 -0.04 2.39 2.26 3m18A1 GLN 165 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.79 3m18A1 GLN 165 HE22 -0.02 0.04 -0.19 -0.04 7.69 7.47 3m18A1 LEU 166 H -0.15 0.03 -0.24 -0.55 8.37 7.47 3m18A1 LEU 166 HA -0.03 0.19 0.41 -0.75 4.35 4.17 3m18A1 LEU 166 HB2 -0.24 -0.06 -0.04 -0.04 1.64 1.26 3m18A1 LEU 166 HB3 0.10 0.03 -0.05 -0.04 1.64 1.68 3m18A1 LEU 166 HG -0.02 0.01 -0.10 -0.04 1.64 1.48 3m18A1 LEU 166 HD13 0.15 0.00 -0.13 -0.04 0.93 0.91 3m18A1 LEU 166 HD23 0.05 0.03 -0.39 -0.04 0.89 0.54 3m18A1 GLN 167 H 0.03 0.21 0.26 -0.55 8.47 8.43 3m18A1 GLN 167 HA 0.02 0.36 0.70 -0.75 4.36 4.69 3m18A1 GLN 167 HB2 0.05 0.00 0.14 -0.04 2.15 2.30 3m18A1 GLN 167 HB3 0.06 -0.14 0.23 -0.04 2.02 2.13 3m18A1 GLN 167 HG2 -0.01 0.19 0.01 -0.04 2.40 2.56 3m18A1 GLN 167 HG3 -0.01 0.15 -0.00 -0.04 2.39 2.50 3m18A1 GLN 167 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 3m18A1 GLN 167 HE22 0.01 0.06 0.06 -0.04 7.69 7.79 3m18A1 SER 168 H 0.16 0.26 0.20 -0.55 8.46 8.54 3m18A1 SER 168 HA 0.29 0.07 0.27 -0.75 4.49 4.36 3m18A1 SER 168 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 3m18A1 SER 168 HB3 0.12 0.13 -0.01 -0.04 3.93 4.12 3m18A1 VAL 169 H 0.06 0.24 0.10 -0.55 8.24 8.10 3m18A1 VAL 169 HA 0.02 0.17 0.75 -0.75 4.13 4.32 3m18A1 VAL 169 HB -0.19 0.04 0.03 -0.04 2.12 1.96 3m18A1 VAL 169 HG13 0.17 0.00 -0.19 -0.04 0.97 0.92 3m18A1 VAL 169 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.73 3m18A1 PRO 170 HA -0.06 0.05 0.48 -0.51 4.44 4.40 3m18A1 PRO 170 HB2 -0.17 0.00 -0.08 -0.04 2.28 2.00 3m18A1 PRO 170 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 3m18A1 PRO 170 HG2 -0.14 0.09 -0.25 -0.04 2.03 1.68 3m18A1 PRO 170 HG3 -0.08 0.10 0.02 -0.04 2.03 2.03 3m18A1 PRO 170 HD2 -0.16 0.05 0.12 -0.04 3.68 3.65 3m18A1 PRO 170 HD3 -0.06 0.13 0.19 -0.04 3.65 3.86 3m18A1 HIS 171 H -0.03 0.11 0.17 -0.55 8.41 8.11 3m18A1 HIS 171 HA -0.53 0.02 0.40 -0.75 4.63 3.76 3m18A1 HIS 171 HB2 -0.13 0.01 0.16 -0.04 3.26 3.26 3m18A1 HIS 171 HB3 -0.18 0.02 0.13 -0.04 3.20 3.13 3m18A1 HIS 171 HD2 0.00 -0.03 0.05 -0.04 6.97 6.94 3m18A1 HIS 171 HE1 -0.04 0.05 -0.04 -0.04 7.75 7.67 3m18A1 GLY 172 H -2.79 0.13 0.16 -0.55 8.43 5.38 3m18A1 GLY 172 HA2 -0.86 0.05 0.31 -0.51 4.01 3.00 3m18A1 GLY 172 HA3 -0.47 0.13 0.37 -0.51 4.01 3.52 3m18A1 ALA 173 H -0.70 0.44 -0.37 -0.55 8.40 7.22 3m18A1 ALA 173 HA -0.27 -0.05 0.27 -0.75 4.34 3.54 3m18A1 ALA 173 HB3 -0.64 0.02 -0.02 -0.04 1.41 0.73 3m18A1 PHE 174 H -0.31 0.04 -0.41 -0.55 8.34 7.10 3m18A1 PHE 174 HA 0.03 0.20 0.74 -0.75 4.62 4.84 3m18A1 PHE 174 HB2 -0.46 0.03 -0.10 -0.04 3.15 2.58 3m18A1 PHE 174 HB3 -0.14 0.10 0.03 -0.04 3.06 3.01 3m18A1 PHE 174 HD2 -1.15 0.06 -0.20 -0.04 7.28 5.96 3m18A1 PHE 174 HE2 -0.32 0.00 -0.15 -0.04 7.38 6.87 3m18A1 PHE 174 HZ -0.16 -0.00 -0.14 -0.04 7.32 6.98 3m18A1 ASP 175 H 0.06 0.56 -0.26 -0.55 8.40 8.22 3m18A1 ASP 175 HA 0.23 0.04 0.22 -0.75 4.63 4.36 3m18A1 ASP 175 HB2 0.04 0.04 0.09 -0.04 2.71 2.83 3m18A1 ASP 175 HB3 0.07 0.02 -0.06 -0.04 2.70 2.70 3m18A1 ARG 176 H 0.12 0.08 -0.36 -0.55 8.46 7.74 3m18A1 ARG 176 HA 0.08 0.12 0.39 -0.75 4.34 4.18 3m18A1 ARG 176 HB2 0.09 -0.02 -0.07 -0.04 1.90 1.87 3m18A1 ARG 176 HB3 0.07 0.09 0.11 -0.04 1.80 2.02 3m18A1 ARG 176 HG2 0.05 -0.12 -0.04 -0.04 1.67 1.52 3m18A1 ARG 176 HG3 0.05 0.04 0.06 -0.04 1.67 1.78 3m18A1 ARG 176 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 3m18A1 ARG 176 HD3 0.05 0.06 0.00 -0.04 3.22 3.29 3m18A1 LEU 177 H 0.17 0.42 -0.54 -0.55 8.37 7.88 3m18A1 LEU 177 HA 0.07 0.21 0.52 -0.75 4.35 4.39 3m18A1 LEU 177 HB2 0.18 0.08 0.13 -0.04 1.64 1.98 3m18A1 LEU 177 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 3m18A1 LEU 177 HG 0.19 -0.14 -0.16 -0.04 1.64 1.49 3m18A1 LEU 177 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 3m18A1 LEU 177 HD23 0.06 0.03 -0.17 -0.04 0.89 0.77 3m18A1 GLY 178 H 0.06 0.46 -0.09 -0.55 8.43 8.32 3m18A1 GLY 178 HA2 0.07 0.03 0.19 -0.51 4.01 3.79 3m18A1 GLY 178 HA3 0.05 -0.00 0.28 -0.51 4.01 3.83 3m18A1 LYS 179 H 0.03 0.13 -0.30 -0.55 8.42 7.73 3m18A1 LYS 179 HA 0.01 0.16 0.96 -0.75 4.32 4.70 3m18A1 LYS 179 HB2 -0.00 0.09 -0.18 -0.04 1.87 1.74 3m18A1 LYS 179 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.73 3m18A1 LYS 179 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.32 3m18A1 LYS 179 HG3 0.01 0.07 -0.02 -0.04 1.46 1.49 3m18A1 LYS 179 HD2 -0.00 0.08 0.06 -0.04 1.69 1.78 3m18A1 LYS 179 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.57 3m18A1 LYS 179 HE2 0.01 0.09 -0.03 -0.04 2.99 3.02 3m18A1 LYS 179 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 3m18A1 LEU 180 H 0.03 0.31 -0.23 -0.55 8.37 7.94 3m18A1 LEU 180 HA -0.02 0.03 0.38 -0.75 4.35 3.98 3m18A1 LEU 180 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 3m18A1 LEU 180 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.59 3m18A1 LEU 180 HG -0.03 -0.02 -0.20 -0.04 1.64 1.35 3m18A1 LEU 180 HD13 -0.12 -0.04 -0.35 -0.04 0.93 0.38 3m18A1 LEU 180 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.63 3m18A1 GLN 181 H -0.03 0.66 0.50 -0.55 8.47 9.05 3m18A1 GLN 181 HA -0.03 0.13 0.92 -0.75 4.36 4.63 3m18A1 GLN 181 HB2 -0.03 0.06 0.20 -0.04 2.15 2.34 3m18A1 GLN 181 HB3 -0.03 -0.10 0.06 -0.04 2.02 1.91 3m18A1 GLN 181 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.30 3m18A1 GLN 181 HG3 -0.02 0.22 -0.11 -0.04 2.39 2.44 3m18A1 GLN 181 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.86 3m18A1 GLN 181 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 3m18A1 THR 182 H -0.04 0.42 0.39 -0.55 8.28 8.49 3m18A1 THR 182 HA -0.02 0.37 1.08 -0.75 4.39 5.07 3m18A1 THR 182 HB -0.05 -0.12 0.18 -0.04 4.32 4.29 3m18A1 THR 182 HG23 -0.02 -0.04 -0.04 -0.04 1.22 1.08 3m18A1 ILE 183 H -0.00 0.80 0.38 -0.55 8.25 8.88 3m18A1 ILE 183 HA -0.12 0.33 0.82 -0.75 4.18 4.46 3m18A1 ILE 183 HB -0.17 0.04 -0.10 -0.04 1.89 1.62 3m18A1 ILE 183 HG12 -0.22 -0.04 -0.21 -0.04 1.49 0.99 3m18A1 ILE 183 HG13 -0.29 0.12 0.11 -0.04 1.21 1.11 3m18A1 ILE 183 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.72 3m18A1 ILE 183 HD13 -1.03 -0.02 -0.13 -0.04 0.88 -0.34 3m18A1 THR 184 H -0.08 0.35 0.35 -0.55 8.28 8.35 3m18A1 THR 184 HA 0.08 0.38 1.00 -0.75 4.39 5.10 3m18A1 THR 184 HB -0.04 0.03 0.09 -0.04 4.32 4.35 3m18A1 THR 184 HG23 0.06 0.06 -0.22 -0.04 1.22 1.07 3m18A1 LEU 185 H 0.13 0.12 0.14 -0.55 8.37 8.22 3m18A1 LEU 185 HA 0.06 0.20 0.71 -0.75 4.35 4.56 3m18A1 LEU 185 HB2 0.16 0.03 -0.13 -0.04 1.64 1.66 3m18A1 LEU 185 HB3 0.32 -0.03 -0.06 -0.04 1.64 1.83 3m18A1 LEU 185 HG -0.00 -0.03 -0.62 -0.04 1.64 0.94 3m18A1 LEU 185 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.72 3m18A1 LEU 185 HD23 0.12 0.02 -0.12 -0.04 0.89 0.87 3m18A1 PHE 186 H 0.17 -0.04 0.12 -0.55 8.34 8.04 3m18A1 PHE 186 HA 0.09 0.07 0.53 -0.75 4.62 4.55 3m18A1 PHE 186 HB2 0.04 0.11 0.19 -0.04 3.15 3.45 3m18A1 PHE 186 HB3 0.05 0.03 0.07 -0.04 3.06 3.18 3m18A1 PHE 186 HD2 0.02 0.03 -0.02 -0.04 7.28 7.28 3m18A1 PHE 186 HE2 0.01 0.05 -0.05 -0.04 7.38 7.35 3m18A1 PHE 186 HZ 0.01 0.05 -0.01 -0.04 7.32 7.33 3m18A1 GLY 187 H 0.21 0.20 0.24 -0.55 8.43 8.54 3m18A1 GLY 187 HA2 0.08 0.12 0.42 -0.51 4.01 4.12 3m18A1 GLY 187 HA3 0.01 -0.03 0.50 -0.51 4.01 3.98 3m18A1 ASN 188 H -0.11 0.01 -0.13 -0.55 8.53 7.74 3m18A1 ASN 188 HA -0.20 0.39 0.78 -0.75 4.76 4.97 3m18A1 ASN 188 HB2 -0.78 0.05 0.02 -0.04 2.88 2.13 3m18A1 ASN 188 HB3 -0.78 0.04 0.10 -0.04 2.79 2.11 3m18A1 ASN 188 HD21 -0.11 0.41 -0.19 -0.04 7.03 7.09 3m18A1 ASN 188 HD22 -0.12 0.28 -0.31 -0.04 7.74 7.55 3m18A1 GLN 189 H -0.38 0.72 -0.01 -0.55 8.47 8.26 3m18A1 GLN 189 HA -0.08 0.14 0.53 -0.75 4.36 4.20 3m18A1 GLN 189 HB2 -0.06 -0.00 0.11 -0.04 2.15 2.15 3m18A1 GLN 189 HB3 -0.03 -0.07 0.13 -0.04 2.02 2.02 3m18A1 GLN 189 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.24 3m18A1 GLN 189 HG3 -0.05 0.16 -0.16 -0.04 2.39 2.30 3m18A1 GLN 189 HE21 -0.07 0.39 0.18 -0.04 6.97 7.42 3m18A1 GLN 189 HE22 -0.06 0.01 -0.17 -0.04 7.69 7.43 3m18A1 PHE 190 H -0.18 0.15 -0.08 -0.55 8.34 7.68 3m18A1 PHE 190 HA 0.03 0.09 0.40 -0.75 4.62 4.38 3m18A1 PHE 190 HB2 0.05 -0.00 0.04 -0.04 3.15 3.20 3m18A1 PHE 190 HB3 0.05 0.01 -0.12 -0.04 3.06 2.96 3m18A1 PHE 190 HD2 0.05 0.04 -0.40 -0.04 7.28 6.93 3m18A1 PHE 190 HE2 0.05 0.05 -0.22 -0.04 7.38 7.23 3m18A1 PHE 190 HZ 0.05 0.03 -0.13 -0.04 7.32 7.23 3m18A1 ASP 191 H 0.17 0.59 0.42 -0.55 8.40 9.02 3m18A1 ASP 191 HA 0.08 0.02 0.82 -0.75 4.63 4.80 3m18A1 ASP 191 HB2 0.06 0.15 0.21 -0.04 2.71 3.09 3m18A1 ASP 191 HB3 0.08 0.03 0.32 -0.04 2.70 3.09 3m18A1 CYS 192 H 0.09 0.18 0.15 -0.55 8.50 8.37 3m18A1 CYS 192 HA 0.07 0.14 0.32 -0.75 4.58 4.36 3m18A1 CYS 192 HB2 0.07 -0.05 0.06 -0.04 2.97 3.00 3m18A1 CYS 192 HB3 0.06 0.07 0.08 -0.04 2.97 3.14 3m18A1 SER 193 H 0.06 0.00 -0.36 -0.55 8.46 7.62 3m18A1 SER 193 HA 0.06 0.18 0.74 -0.75 4.49 4.72 3m18A1 SER 193 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 3m18A1 SER 193 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 3m18A1 ARG 194 H 0.06 0.43 -0.09 -0.55 8.46 8.30 3m18A1 ARG 194 HA 0.04 0.12 0.45 -0.75 4.34 4.20 3m18A1 ARG 194 HB2 0.07 0.25 0.21 -0.04 1.90 2.38 3m18A1 ARG 194 HB3 0.05 -0.21 -0.00 -0.04 1.80 1.60 3m18A1 ARG 194 HG2 0.04 0.00 0.04 -0.04 1.67 1.71 3m18A1 ARG 194 HG3 0.05 -0.03 0.00 -0.04 1.67 1.65 3m18A1 ARG 194 HD2 0.07 0.07 0.18 -0.04 3.22 3.50 3m18A1 ARG 194 HD3 0.07 -0.06 0.02 -0.04 3.22 3.21 3m18A1 CYS 195 H 0.03 0.21 0.17 -0.55 8.50 8.36 3m18A1 CYS 195 HA 0.04 0.14 0.34 -0.75 4.58 4.36 3m18A1 CYS 195 HB2 0.02 -0.02 0.11 -0.04 2.97 3.04 3m18A1 CYS 195 HB3 0.03 0.01 0.08 -0.04 2.97 3.04 3m18A1 GLU 196 H 0.05 0.11 -0.21 -0.55 8.60 8.00 3m18A1 GLU 196 HA 0.09 0.03 0.43 -0.75 4.29 4.09 3m18A1 GLU 196 HB2 0.06 0.03 -0.02 -0.04 2.09 2.12 3m18A1 GLU 196 HB3 0.06 0.08 0.03 -0.04 1.99 2.12 3m18A1 GLU 196 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 3m18A1 GLU 196 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 3m18A1 THR 197 H 0.06 0.56 -0.46 -0.55 8.28 7.88 3m18A1 THR 197 HA 0.01 -0.02 0.40 -0.75 4.39 4.02 3m18A1 THR 197 HB 0.05 0.13 -0.03 -0.04 4.32 4.43 3m18A1 THR 197 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.06 3m18A1 LEU 198 H 0.07 0.47 -0.25 -0.55 8.37 8.12 3m18A1 LEU 198 HA 0.05 0.09 0.19 -0.75 4.35 3.93 3m18A1 LEU 198 HB2 0.10 0.07 0.08 -0.04 1.64 1.85 3m18A1 LEU 198 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 3m18A1 LEU 198 HG 0.05 0.04 0.02 -0.04 1.64 1.71 3m18A1 LEU 198 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 3m18A1 LEU 198 HD23 0.04 -0.02 -0.34 -0.04 0.89 0.53 3m18A1 TYR 199 H 0.21 0.20 -0.20 -0.55 8.29 7.94 3m18A1 TYR 199 HA 0.05 0.07 0.47 -0.75 4.56 4.40 3m18A1 TYR 199 HB2 0.02 -0.01 0.12 -0.04 3.06 3.14 3m18A1 TYR 199 HB3 -0.02 0.16 0.10 -0.04 2.98 3.18 3m18A1 TYR 199 HD2 -0.18 0.12 -0.06 -0.04 7.15 6.99 3m18A1 TYR 199 HE2 -0.33 0.09 -0.06 -0.04 6.85 6.51 3m18A1 LEU 200 H 0.04 0.29 -0.23 -0.55 8.37 7.93 3m18A1 LEU 200 HA -0.26 -0.00 0.36 -0.75 4.35 3.70 3m18A1 LEU 200 HB2 -0.09 -0.06 0.05 -0.04 1.64 1.49 3m18A1 LEU 200 HB3 -0.11 0.14 0.14 -0.04 1.64 1.77 3m18A1 LEU 200 HG -0.18 0.02 -0.37 -0.04 1.64 1.07 3m18A1 LEU 200 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3m18A1 LEU 200 HD23 -0.80 -0.02 -0.14 -0.04 0.89 -0.11 3m18A1 SER 201 H -0.03 0.77 0.01 -0.55 8.46 8.67 3m18A1 SER 201 HA -0.01 -0.06 0.36 -0.75 4.49 4.02 3m18A1 SER 201 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 3m18A1 SER 201 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.83 3m18A1 GLN 202 H -0.00 0.53 -0.15 -0.55 8.47 8.30 3m18A1 GLN 202 HA -0.01 0.05 0.48 -0.75 4.36 4.12 3m18A1 GLN 202 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 3m18A1 GLN 202 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 3m18A1 GLN 202 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 3m18A1 GLN 202 HG3 -0.01 0.00 -0.14 -0.04 2.39 2.20 3m18A1 GLN 202 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 3m18A1 GLN 202 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 3m18A1 TRP 203 H -0.04 0.55 -0.18 -0.55 7.97 7.76 3m18A1 TRP 203 HA -0.15 0.03 0.40 -0.75 4.62 4.15 3m18A1 TRP 203 HB2 -0.72 0.03 0.08 -0.04 3.23 2.58 3m18A1 TRP 203 HB3 -0.25 0.05 0.08 -0.04 3.23 3.07 3m18A1 TRP 203 HD1 0.02 -0.04 -0.10 -0.04 7.22 7.06 3m18A1 TRP 203 HE1 0.15 0.11 -0.16 -0.04 10.20 10.25 3m18A1 TRP 203 HE3 -0.09 0.02 -0.35 -0.04 7.59 7.13 3m18A1 TRP 203 HZ2 -0.14 0.11 -0.12 -0.04 7.44 7.25 3m18A1 TRP 203 HZ3 -0.19 -0.02 -0.19 -0.04 7.13 6.68 3m18A1 TRP 203 HH2 -0.27 0.04 -0.18 -0.04 7.19 6.74 3m18A1 ILE 204 H 0.19 0.59 -0.12 -0.55 8.25 8.36 3m18A1 ILE 204 HA 0.00 0.02 0.32 -0.75 4.18 3.77 3m18A1 ILE 204 HB 0.05 0.09 0.12 -0.04 1.89 2.11 3m18A1 ILE 204 HG12 0.24 -0.03 -0.04 -0.04 1.49 1.62 3m18A1 ILE 204 HG13 0.31 0.05 -0.00 -0.04 1.21 1.53 3m18A1 ILE 204 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 3m18A1 ILE 204 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3m18A1 ARG 205 H -0.04 0.62 -0.10 -0.55 8.46 8.39 3m18A1 ARG 205 HA -0.07 -0.04 0.51 -0.75 4.34 3.99 3m18A1 ARG 205 HB2 -0.05 0.07 0.15 -0.04 1.90 2.03 3m18A1 ARG 205 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.68 3m18A1 ARG 205 HG2 -0.03 -0.09 0.06 -0.04 1.67 1.58 3m18A1 ARG 205 HG3 -0.02 0.19 0.13 -0.04 1.67 1.92 3m18A1 ARG 205 HD2 -0.02 -0.08 0.01 -0.04 3.22 3.08 3m18A1 ARG 205 HD3 -0.01 0.11 0.01 -0.04 3.22 3.29 3m18A1 GLU 206 H -0.20 0.57 -0.25 -0.55 8.60 8.18 3m18A1 GLU 206 HA -0.17 0.04 0.50 -0.75 4.29 3.90 3m18A1 GLU 206 HB2 -0.28 0.07 0.13 -0.04 2.09 1.97 3m18A1 GLU 206 HB3 -0.23 -0.05 0.05 -0.04 1.99 1.72 3m18A1 GLU 206 HG2 -0.09 -0.04 0.02 -0.04 2.34 2.19 3m18A1 GLU 206 HG3 -0.09 0.03 0.01 -0.04 2.34 2.25 3m18A1 ASN 207 H -0.48 0.41 -0.34 -0.55 8.53 7.57 3m18A1 ASN 207 HA -0.45 0.14 0.78 -0.75 4.76 4.48 3m18A1 ASN 207 HB2 -2.11 0.08 -0.03 -0.04 2.88 0.78 3m18A1 ASN 207 HB3 -1.20 -0.07 0.10 -0.04 2.79 1.57 3m18A1 ASN 207 HD21 -0.79 -0.04 -0.14 -0.04 7.03 6.02 3m18A1 ASN 207 HD22 -1.51 0.29 -0.02 -0.04 7.74 6.45 3m18A1 SER 208 H -0.23 0.28 -0.15 -0.55 8.46 7.82 3m18A1 SER 208 HA -0.14 0.03 0.28 -0.75 4.49 3.91 3m18A1 SER 208 HB2 -0.08 -0.13 0.13 -0.04 3.95 3.83 3m18A1 SER 208 HB3 -0.11 0.23 0.19 -0.04 3.93 4.20 3m18A1 ASN 209 H -0.16 0.13 -0.21 -0.55 8.53 7.74 3m18A1 ASN 209 HA -0.14 0.01 0.38 -0.75 4.76 4.25 3m18A1 ASN 209 HB2 -0.10 0.01 0.12 -0.04 2.88 2.87 3m18A1 ASN 209 HB3 -0.11 -0.04 0.09 -0.04 2.79 2.69 3m18A1 ASN 209 HD21 -0.08 0.07 -0.08 -0.04 7.03 6.89 3m18A1 ASN 209 HD22 -0.08 -0.02 -0.09 -0.04 7.74 7.51 3m18A1 LYS 210 H -0.16 0.44 -0.37 -0.55 8.42 7.77 3m18A1 LYS 210 HA -0.05 0.40 0.83 -0.75 4.32 4.75 3m18A1 LYS 210 HB2 -0.08 0.07 -0.03 -0.04 1.87 1.78 3m18A1 LYS 210 HB3 0.03 -0.13 -0.22 -0.04 1.79 1.42 3m18A1 LYS 210 HG2 -0.08 0.12 -0.13 -0.04 1.46 1.33 3m18A1 LYS 210 HG3 -0.20 -0.12 -0.07 -0.04 1.46 1.03 3m18A1 LYS 210 HD2 -0.17 -0.09 -0.11 -0.04 1.69 1.29 3m18A1 LYS 210 HD3 0.04 -0.05 -0.33 -0.04 1.68 1.30 3m18A1 LYS 210 HE2 -0.05 0.31 -0.01 -0.04 2.99 3.20 3m18A1 LYS 210 HE3 -0.15 -0.12 -0.03 -0.04 2.99 2.65 3m18A1 VAL 211 H -0.05 0.35 -0.14 -0.55 8.24 7.85 3m18A1 VAL 211 HA 0.06 0.18 0.55 -0.75 4.13 4.17 3m18A1 VAL 211 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 3m18A1 VAL 211 HG13 0.10 -0.02 -0.18 -0.04 0.97 0.83 3m18A1 VAL 211 HG23 0.14 0.03 -0.06 -0.04 0.95 1.01 3m18A1 LYS 212 H 0.06 0.65 0.49 -0.55 8.42 9.06 3m18A1 LYS 212 HA 0.02 0.08 0.86 -0.75 4.32 4.53 3m18A1 LYS 212 HB2 0.03 0.12 0.07 -0.04 1.87 2.05 3m18A1 LYS 212 HB3 0.02 -0.14 0.04 -0.04 1.79 1.66 3m18A1 LYS 212 HG2 -0.03 -0.03 -0.41 -0.04 1.46 0.95 3m18A1 LYS 212 HG3 -0.02 0.15 -0.41 -0.04 1.46 1.15 3m18A1 LYS 212 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 3m18A1 LYS 212 HD3 -0.01 0.00 -0.16 -0.04 1.68 1.47 3m18A1 LYS 212 HE2 -0.04 0.04 0.02 -0.04 2.99 2.98 3m18A1 LYS 212 HE3 -0.05 0.16 0.00 -0.04 2.99 3.05 3m18A1 ASP 213 H 0.03 0.24 0.15 -0.55 8.40 8.27 3m18A1 ASP 213 HA 0.12 0.05 0.66 -0.75 4.63 4.71 3m18A1 ASP 213 HB2 -0.05 0.05 0.10 -0.04 2.71 2.77 3m18A1 ASP 213 HB3 -0.22 0.00 0.17 -0.04 2.70 2.61 3m18A1 GLY 214 H 0.08 0.29 -0.19 -0.55 8.43 8.06 3m18A1 GLY 214 HA2 0.12 0.08 0.41 -0.51 4.01 4.11 3m18A1 GLY 214 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 3m18A1 THR 215 H 0.04 0.09 0.11 -0.55 8.28 7.98 3m18A1 THR 215 HA 0.00 0.30 0.81 -0.75 4.39 4.75 3m18A1 THR 215 HB -0.02 0.05 0.04 -0.04 4.32 4.34 3m18A1 THR 215 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.93 3m18A1 GLY 216 H 0.02 -0.07 -0.06 -0.55 8.43 7.79 3m18A1 GLY 216 HA2 0.02 0.06 0.33 -0.51 4.01 3.90 3m18A1 GLY 216 HA3 0.02 0.03 0.28 -0.51 4.01 3.82 3m18A1 GLN 217 H 0.01 0.05 0.12 -0.55 8.47 8.11 3m18A1 GLN 217 HA 0.00 0.14 0.53 -0.75 4.36 4.28 3m18A1 GLN 217 HB2 0.01 -0.02 0.05 -0.04 2.15 2.14 3m18A1 GLN 217 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 3m18A1 GLN 217 HG2 0.01 -0.05 0.06 -0.04 2.40 2.38 3m18A1 GLN 217 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 3m18A1 GLN 217 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.95 3m18A1 GLN 217 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.57 3m18A1 ASN 218 H 0.00 0.17 0.13 -0.55 8.53 8.29 3m18A1 ASN 218 HA 0.01 0.04 0.28 -0.75 4.76 4.34 3m18A1 ASN 218 HB2 0.01 0.13 -0.13 -0.04 2.88 2.85 3m18A1 ASN 218 HB3 0.01 -0.01 0.13 -0.04 2.79 2.89 3m18A1 ASN 218 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3m18A1 ASN 218 HD22 0.01 0.05 -0.22 -0.04 7.74 7.54 3m18A1 LEU 219 H 0.01 0.17 -0.37 -0.55 8.37 7.63 3m18A1 LEU 219 HA 0.03 0.12 0.88 -0.75 4.35 4.63 3m18A1 LEU 219 HB2 0.02 0.00 -0.18 -0.04 1.64 1.44 3m18A1 LEU 219 HB3 0.01 0.05 -0.08 -0.04 1.64 1.58 3m18A1 LEU 219 HG 0.02 0.31 -0.21 -0.04 1.64 1.72 3m18A1 LEU 219 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 3m18A1 LEU 219 HD23 0.02 -0.05 -0.11 -0.04 0.89 0.71 3m18A1 HIS 220 H 0.12 0.10 0.09 -0.55 8.41 8.17 3m18A1 HIS 220 HA -0.01 0.03 0.46 -0.75 4.63 4.35 3m18A1 HIS 220 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.30 3m18A1 HIS 220 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 3m18A1 HIS 220 HD2 -0.01 0.08 -0.03 -0.04 6.97 6.97 3m18A1 HIS 220 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 3m18A1 GLU 221 H -0.60 0.04 0.17 -0.55 8.60 7.67 3m18A1 GLU 221 HA -0.12 0.11 0.33 -0.75 4.29 3.86 3m18A1 GLU 221 HB2 -0.15 0.24 0.18 -0.04 2.09 2.33 3m18A1 GLU 221 HB3 -0.26 0.01 0.20 -0.04 1.99 1.89 3m18A1 GLU 221 HG2 -0.48 -0.10 0.00 -0.04 2.34 1.72 3m18A1 GLU 221 HG3 -0.15 -0.02 -0.15 -0.04 2.34 1.99 3m18A1 SER 222 H -0.03 1.03 0.38 -0.55 8.46 9.29 3m18A1 SER 222 HA 0.01 0.17 0.83 -0.75 4.49 4.74 3m18A1 SER 222 HB2 0.01 -0.04 0.12 -0.04 3.95 4.01 3m18A1 SER 222 HB3 0.00 -0.14 0.16 -0.04 3.93 3.92 3m18A1 PRO 223 HA 0.02 0.07 0.40 -0.51 4.44 4.42 3m18A1 PRO 223 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.22 3m18A1 PRO 223 HB3 -0.04 0.12 0.19 -0.04 2.02 2.25 3m18A1 PRO 223 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 3m18A1 PRO 223 HG3 -0.05 0.06 0.02 -0.04 2.03 2.02 3m18A1 PRO 223 HD2 -0.02 0.16 -0.13 -0.04 3.68 3.65 3m18A1 PRO 223 HD3 -0.08 0.19 -0.07 -0.04 3.65 3.66 3m18A1 ASP 224 H 0.02 0.16 -0.28 -0.55 8.40 7.75 3m18A1 ASP 224 HA 0.03 0.11 0.66 -0.75 4.63 4.68 3m18A1 ASP 224 HB2 0.02 0.04 -0.01 -0.04 2.71 2.72 3m18A1 ASP 224 HB3 0.02 0.00 0.12 -0.04 2.70 2.80 3m18A1 GLY 225 H 0.04 0.49 -0.42 -0.55 8.43 7.99 3m18A1 GLY 225 HA2 0.03 0.11 0.47 -0.51 4.01 4.10 3m18A1 GLY 225 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 3m18A1 VAL 226 H 0.09 0.23 -0.38 -0.55 8.24 7.62 3m18A1 VAL 226 HA 0.20 0.05 0.73 -0.75 4.13 4.35 3m18A1 VAL 226 HB 0.11 0.03 0.06 -0.04 2.12 2.28 3m18A1 VAL 226 HG13 0.26 0.01 -0.24 -0.04 0.97 0.96 3m18A1 VAL 226 HG23 0.17 -0.00 -0.17 -0.04 0.95 0.90 3m18A1 THR 227 H 0.18 0.20 0.13 -0.55 8.28 8.25 3m18A1 THR 227 HA 0.10 0.08 0.74 -0.75 4.39 4.55 3m18A1 THR 227 HB 0.09 -0.04 -0.01 -0.04 4.32 4.32 3m18A1 THR 227 HG23 0.06 0.12 -0.28 -0.04 1.22 1.08 3m18A1 CYS 228 H 0.10 0.79 0.16 -0.55 8.50 9.00 3m18A1 CYS 228 HA 0.18 0.12 0.60 -0.75 4.58 4.73 3m18A1 CYS 228 HB2 0.07 -0.17 0.03 -0.04 2.97 2.86 3m18A1 CYS 228 HB3 0.08 -0.11 0.11 -0.04 2.97 3.01 3m18A1 SER 229 H 0.09 0.71 0.21 -0.55 8.46 8.93 3m18A1 SER 229 HA 0.04 0.14 0.37 -0.75 4.49 4.29 3m18A1 SER 229 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 3m18A1 SER 229 HB3 0.03 0.04 -0.02 -0.04 3.93 3.93 3m18A1 ASP 230 H 0.05 -0.06 -0.43 -0.55 8.40 7.42 3m18A1 ASP 230 HA 0.03 0.25 0.73 -0.75 4.63 4.88 3m18A1 ASP 230 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 3m18A1 ASP 230 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 3m18A1 GLY 231 H 0.05 0.54 -0.35 -0.55 8.43 8.12 3m18A1 GLY 231 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 3m18A1 GLY 231 HA3 0.03 0.17 0.63 -0.51 4.01 4.33 3m18A1 LYS 232 H 0.04 -0.03 -0.32 -0.55 8.42 7.55 3m18A1 LYS 232 HA 0.03 0.10 0.35 -0.75 4.32 4.05 3m18A1 LYS 232 HB2 0.04 -0.14 -0.00 -0.04 1.87 1.73 3m18A1 LYS 232 HB3 0.04 0.14 -0.23 -0.04 1.79 1.70 3m18A1 LYS 232 HG2 0.03 0.04 -0.01 -0.04 1.46 1.47 3m18A1 LYS 232 HG3 0.03 0.03 -0.05 -0.04 1.46 1.43 3m18A1 LYS 232 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.59 3m18A1 LYS 232 HD3 0.03 0.04 -0.05 -0.04 1.68 1.65 3m18A1 LYS 232 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 3m18A1 LYS 232 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 3m18A1 VAL 233 H 0.03 0.13 0.16 -0.55 8.24 8.01 3m18A1 VAL 233 HA 0.05 0.19 0.57 -0.75 4.13 4.19 3m18A1 VAL 233 HB 0.03 -0.06 0.14 -0.04 2.12 2.18 3m18A1 VAL 233 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 3m18A1 VAL 233 HG23 0.03 0.06 0.08 -0.04 0.95 1.08 3m18A1 VAL 234 H 0.07 0.60 0.31 -0.55 8.24 8.67 3m18A1 VAL 234 HA 0.04 0.02 0.32 -0.75 4.13 3.75 3m18A1 VAL 234 HB 0.02 0.08 -0.01 -0.04 2.12 2.17 3m18A1 VAL 234 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.63 3m18A1 VAL 234 HG23 0.09 -0.02 -0.33 -0.04 0.95 0.65 3m18A1 ARG 235 H 0.02 0.21 -0.08 -0.55 8.46 8.06 3m18A1 ARG 235 HA 0.00 0.09 0.25 -0.75 4.34 3.93 3m18A1 ARG 235 HB2 -0.01 0.04 0.05 -0.04 1.90 1.94 3m18A1 ARG 235 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 3m18A1 ARG 235 HG2 0.01 0.03 -0.13 -0.04 1.67 1.55 3m18A1 ARG 235 HG3 0.01 0.01 -0.31 -0.04 1.67 1.33 3m18A1 ARG 235 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.07 3m18A1 ARG 235 HD3 -0.02 0.04 -0.15 -0.04 3.22 3.05 3m18A1 THR 236 H 0.02 0.18 -0.69 -0.55 8.28 7.24 3m18A1 THR 236 HA 0.01 0.12 0.55 -0.75 4.39 4.31 3m18A1 THR 236 HB 0.01 -0.03 0.10 -0.04 4.32 4.37 3m18A1 THR 236 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 3m18A1 VAL 237 H 0.02 0.60 -0.21 -0.55 8.24 8.09 3m18A1 VAL 237 HA 0.02 0.02 0.56 -0.75 4.13 3.98 3m18A1 VAL 237 HB 0.02 0.09 0.15 -0.04 2.12 2.34 3m18A1 VAL 237 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 3m18A1 VAL 237 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 3m18A1 THR 238 H 0.02 0.06 0.20 -0.55 8.28 8.01 3m18A1 THR 238 HA 0.02 0.27 0.73 -0.75 4.39 4.65 3m18A1 THR 238 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 3m18A1 THR 238 HG23 0.01 0.10 -0.20 -0.04 1.22 1.08 3m18A1 ASN 239 H 0.03 0.22 0.13 -0.55 8.53 8.35 3m18A1 ASN 239 HA 0.04 0.11 0.41 -0.75 4.76 4.56 3m18A1 ASN 239 HB2 0.03 -0.02 0.08 -0.04 2.88 2.92 3m18A1 ASN 239 HB3 0.03 0.09 0.00 -0.04 2.79 2.87 3m18A1 ASN 239 HD21 0.05 0.02 0.00 -0.04 7.03 7.05 3m18A1 ASN 239 HD22 0.03 0.03 0.00 -0.04 7.74 7.77 3m18A1 GLU 240 H 0.02 0.04 -0.19 -0.55 8.60 7.93 3m18A1 GLU 240 HA 0.03 0.13 0.40 -0.75 4.29 4.10 3m18A1 GLU 240 HB2 0.02 -0.05 0.07 -0.04 2.09 2.10 3m18A1 GLU 240 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 3m18A1 GLU 240 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 3m18A1 GLU 240 HG3 0.02 0.05 0.00 -0.04 2.34 2.38 3m18A1 THR 241 H 0.03 -0.02 -0.19 -0.55 8.28 7.55 3m18A1 THR 241 HA 0.03 0.06 0.42 -0.75 4.39 4.15 3m18A1 THR 241 HB 0.03 0.18 0.07 -0.04 4.32 4.56 3m18A1 THR 241 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 3m18A1 LEU 242 H 0.04 0.31 -0.47 -0.55 8.37 7.71 3m18A1 LEU 242 HA 0.07 0.11 0.74 -0.75 4.35 4.51 3m18A1 LEU 242 HB2 0.04 0.05 0.02 -0.04 1.64 1.72 3m18A1 LEU 242 HB3 0.05 -0.08 0.08 -0.04 1.64 1.65 3m18A1 LEU 242 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 3m18A1 LEU 242 HD13 0.05 0.01 -0.23 -0.04 0.93 0.73 3m18A1 LEU 242 HD23 0.06 0.06 -0.11 -0.04 0.89 0.85 3m18A1 LYS 243 H 0.06 0.46 -0.42 -0.55 8.42 7.96 3m18A1 LYS 243 HA 0.03 0.19 0.39 -0.75 4.32 4.17 3m18A1 LYS 243 HB2 0.04 -0.03 0.06 -0.04 1.87 1.90 3m18A1 LYS 243 HB3 0.04 -0.05 0.16 -0.04 1.79 1.90 3m18A1 LYS 243 HG2 0.05 0.40 0.17 -0.04 1.46 2.04 3m18A1 LYS 243 HG3 0.09 -0.12 0.04 -0.04 1.46 1.43 3m18A1 LYS 243 HD2 0.05 -0.04 -0.00 -0.04 1.69 1.67 3m18A1 LYS 243 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 3m18A1 LYS 243 HE2 0.03 -0.07 0.03 -0.04 2.99 2.94 3m18A1 LYS 243 HE3 0.03 0.15 0.05 -0.04 2.99 3.18 3m18A1 TYR 244 H 0.17 0.11 -0.17 -0.55 8.29 7.85 3m18A1 TYR 244 HA 0.01 0.09 0.38 -0.75 4.56 4.28 3m18A1 TYR 244 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 3m18A1 TYR 244 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 3m18A1 TYR 244 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.01 3m18A1 TYR 244 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3m18A1 GLU 245 H 0.15 0.04 -0.18 -0.55 8.60 8.07 3m18A1 GLU 245 HA -0.05 0.06 0.51 -0.75 4.29 4.05 3m18A1 GLU 245 HB2 0.08 0.00 0.09 -0.04 2.09 2.22 3m18A1 GLU 245 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.95 3m18A1 GLU 245 HG2 0.21 -0.07 0.04 -0.04 2.34 2.49 3m18A1 GLU 245 HG3 0.10 0.06 0.09 -0.04 2.34 2.55 3m18A1 CYS 246 H 0.01 0.66 -0.26 -0.55 8.50 8.36 3m18A1 CYS 246 HA -0.01 0.19 0.78 -0.75 4.58 4.78 3m18A1 CYS 246 HB2 0.02 0.12 0.02 -0.04 2.97 3.09 3m18A1 CYS 246 HB3 0.01 -0.07 0.04 -0.04 2.97 2.91