============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 35 0.840 6.354 5.713 3.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t2mA14 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.92 1t2mA14 MET 1 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 1t2mA14 MET 1 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1t2mA14 MET 1 HG2 -0.01 0.00 0.01 -0.04 2.63 2.60 1t2mA14 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.55 1t2mA14 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1t2mA14 LYS 2 H -0.01 0.08 0.10 -0.55 8.42 8.04 1t2mA14 LYS 2 HA -0.01 0.16 0.78 -0.75 4.32 4.50 1t2mA14 LYS 2 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1t2mA14 LYS 2 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1t2mA14 LYS 2 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.28 1t2mA14 LYS 2 HG3 -0.01 0.09 0.03 -0.04 1.46 1.52 1t2mA14 LYS 2 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1t2mA14 LYS 2 HD3 -0.01 0.00 0.06 -0.04 1.68 1.69 1t2mA14 LYS 2 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1t2mA14 LYS 2 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1t2mA14 GLU 3 H -0.00 0.15 0.11 -0.55 8.60 8.31 1t2mA14 GLU 3 HA -0.00 0.23 0.93 -0.75 4.29 4.69 1t2mA14 GLU 3 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1t2mA14 GLU 3 HB3 -0.00 0.04 0.02 -0.04 1.99 2.01 1t2mA14 GLU 3 HG2 -0.00 0.13 -0.28 -0.04 2.34 2.15 1t2mA14 GLU 3 HG3 -0.00 -0.04 -0.18 -0.04 2.34 2.08 1t2mA14 PRO 4 HA -0.00 0.22 0.47 -0.51 4.44 4.62 1t2mA14 PRO 4 HB2 0.01 -0.04 -0.13 -0.04 2.28 2.08 1t2mA14 PRO 4 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.96 1t2mA14 PRO 4 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1t2mA14 PRO 4 HG3 0.00 0.03 0.01 -0.04 2.03 2.04 1t2mA14 PRO 4 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 1t2mA14 PRO 4 HD3 -0.00 0.16 0.04 -0.04 3.65 3.81 1t2mA14 GLU 5 H 0.00 0.41 0.20 -0.55 8.60 8.66 1t2mA14 GLU 5 HA 0.00 0.18 0.94 -0.75 4.29 4.66 1t2mA14 GLU 5 HB2 0.00 0.09 0.02 -0.04 2.09 2.17 1t2mA14 GLU 5 HB3 0.00 -0.06 0.27 -0.04 1.99 2.17 1t2mA14 GLU 5 HG2 0.00 0.02 -0.24 -0.04 2.34 2.08 1t2mA14 GLU 5 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1t2mA14 ILE 6 H 0.01 0.23 0.02 -0.55 8.25 7.96 1t2mA14 ILE 6 HA 0.01 0.22 0.66 -0.75 4.18 4.32 1t2mA14 ILE 6 HB 0.01 -0.02 0.15 -0.04 1.89 2.00 1t2mA14 ILE 6 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.39 1t2mA14 ILE 6 HG13 0.02 -0.07 -0.16 -0.04 1.21 0.95 1t2mA14 ILE 6 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 1t2mA14 ILE 6 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 1t2mA14 ILE 7 H 0.01 0.55 0.47 -0.55 8.25 8.73 1t2mA14 ILE 7 HA 0.01 0.15 0.88 -0.75 4.18 4.46 1t2mA14 ILE 7 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 1t2mA14 ILE 7 HG12 0.01 0.06 0.10 -0.04 1.49 1.62 1t2mA14 ILE 7 HG13 0.01 -0.06 0.09 -0.04 1.21 1.20 1t2mA14 ILE 7 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 1t2mA14 ILE 7 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 1t2mA14 THR 8 H 0.00 0.21 0.18 -0.55 8.28 8.12 1t2mA14 THR 8 HA 0.01 0.29 1.15 -0.75 4.39 5.09 1t2mA14 THR 8 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 1t2mA14 THR 8 HG23 0.00 -0.01 -0.34 -0.04 1.22 0.83 1t2mA14 VAL 9 H 0.00 0.61 0.33 -0.55 8.24 8.64 1t2mA14 VAL 9 HA 0.00 0.17 0.86 -0.75 4.13 4.41 1t2mA14 VAL 9 HB 0.00 -0.06 -0.06 -0.04 2.12 1.96 1t2mA14 VAL 9 HG13 0.00 0.03 -0.05 -0.04 0.97 0.91 1t2mA14 VAL 9 HG23 0.00 0.06 -0.29 -0.04 0.95 0.69 1t2mA14 THR 10 H 0.00 0.18 0.13 -0.55 8.28 8.05 1t2mA14 THR 10 HA 0.00 0.30 0.90 -0.75 4.39 4.83 1t2mA14 THR 10 HB 0.00 0.03 0.03 -0.04 4.32 4.33 1t2mA14 THR 10 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 1t2mA14 LEU 11 H 0.00 0.44 0.38 -0.55 8.37 8.65 1t2mA14 LEU 11 HA 0.00 0.13 0.71 -0.75 4.35 4.45 1t2mA14 LEU 11 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1t2mA14 LEU 11 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 1t2mA14 LEU 11 HG 0.00 -0.05 -0.05 -0.04 1.64 1.50 1t2mA14 LEU 11 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 1t2mA14 LEU 11 HD23 0.00 -0.03 -0.20 -0.04 0.89 0.63 1t2mA14 LYS 12 H 0.00 0.10 0.17 -0.55 8.42 8.14 1t2mA14 LYS 12 HA 0.00 0.50 1.14 -0.75 4.32 5.21 1t2mA14 LYS 12 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1t2mA14 LYS 12 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 1t2mA14 LYS 12 HG2 0.00 0.04 0.10 -0.04 1.46 1.55 1t2mA14 LYS 12 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1t2mA14 LYS 12 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 1t2mA14 LYS 12 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1t2mA14 LYS 12 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.87 1t2mA14 LYS 12 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1t2mA14 LYS 13 H 0.00 0.50 0.24 -0.55 8.42 8.60 1t2mA14 LYS 13 HA 0.00 0.04 0.54 -0.75 4.32 4.15 1t2mA14 LYS 13 HB2 0.00 0.19 0.02 -0.04 1.87 2.04 1t2mA14 LYS 13 HB3 0.00 -0.06 0.14 -0.04 1.79 1.82 1t2mA14 LYS 13 HG2 0.00 -0.29 -0.13 -0.04 1.46 0.99 1t2mA14 LYS 13 HG3 0.00 0.07 -0.09 -0.04 1.46 1.40 1t2mA14 LYS 13 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.54 1t2mA14 LYS 13 HD3 0.00 -0.08 -0.06 -0.04 1.68 1.50 1t2mA14 LYS 13 HE2 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1t2mA14 LYS 13 HE3 -0.00 0.14 -0.21 -0.04 2.99 2.88 1t2mA14 GLN 14 H 0.00 0.21 0.25 -0.55 8.47 8.39 1t2mA14 GLN 14 HA 0.00 0.17 0.87 -0.75 4.36 4.65 1t2mA14 GLN 14 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 1t2mA14 GLN 14 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 1t2mA14 GLN 14 HG2 0.00 0.08 -0.02 -0.04 2.40 2.42 1t2mA14 GLN 14 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 1t2mA14 GLN 14 HE21 0.00 -0.06 -0.11 -0.04 6.97 6.76 1t2mA14 GLN 14 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1t2mA14 ASN 15 H 0.00 0.27 -0.01 -0.55 8.53 8.24 1t2mA14 ASN 15 HA 0.00 0.03 0.28 -0.75 4.76 4.32 1t2mA14 ASN 15 HB2 0.00 -0.03 -0.20 -0.04 2.88 2.61 1t2mA14 ASN 15 HB3 0.00 0.10 0.16 -0.04 2.79 3.01 1t2mA14 ASN 15 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1t2mA14 ASN 15 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1t2mA14 GLY 16 H 0.00 0.04 -0.33 -0.55 8.43 7.60 1t2mA14 GLY 16 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 1t2mA14 GLY 16 HA3 0.00 0.22 0.86 -0.51 4.01 4.58 1t2mA14 MET 17 H 0.00 0.23 0.03 -0.55 8.47 8.19 1t2mA14 MET 17 HA 0.00 0.07 0.83 -0.75 4.52 4.66 1t2mA14 MET 17 HB2 0.00 0.03 0.11 -0.04 2.15 2.26 1t2mA14 MET 17 HB3 0.00 -0.03 0.00 -0.04 2.03 1.97 1t2mA14 MET 17 HG2 0.00 0.02 -0.55 -0.04 2.63 2.06 1t2mA14 MET 17 HG3 0.00 0.14 -0.12 -0.04 2.56 2.54 1t2mA14 MET 17 HE3 0.00 0.05 -0.09 -0.04 2.10 2.01 1t2mA14 GLY 18 H 0.00 0.14 -0.01 -0.55 8.43 8.01 1t2mA14 GLY 18 HA2 0.00 0.22 0.71 -0.51 4.01 4.43 1t2mA14 GLY 18 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1t2mA14 LEU 19 H 0.00 0.50 -0.10 -0.55 8.37 8.22 1t2mA14 LEU 19 HA 0.01 0.07 0.91 -0.75 4.35 4.58 1t2mA14 LEU 19 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 1t2mA14 LEU 19 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 1t2mA14 LEU 19 HG 0.01 0.12 -0.48 -0.04 1.64 1.24 1t2mA14 LEU 19 HD13 0.00 -0.03 -0.25 -0.04 0.93 0.61 1t2mA14 LEU 19 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1t2mA14 SER 20 H 0.01 0.54 0.26 -0.55 8.46 8.72 1t2mA14 SER 20 HA 0.01 0.14 0.75 -0.75 4.49 4.63 1t2mA14 SER 20 HB2 0.01 -0.21 0.14 -0.04 3.95 3.86 1t2mA14 SER 20 HB3 0.01 0.08 0.09 -0.04 3.93 4.07 1t2mA14 ILE 21 H 0.01 0.22 0.28 -0.55 8.25 8.21 1t2mA14 ILE 21 HA 0.03 0.20 1.11 -0.75 4.18 4.77 1t2mA14 ILE 21 HB 0.00 -0.04 0.01 -0.04 1.89 1.83 1t2mA14 ILE 21 HG12 0.00 0.08 -0.06 -0.04 1.49 1.48 1t2mA14 ILE 21 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 1t2mA14 ILE 21 HG23 0.01 -0.00 -0.38 -0.04 0.93 0.52 1t2mA14 ILE 21 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1t2mA14 VAL 22 H 0.03 0.59 0.34 -0.55 8.24 8.64 1t2mA14 VAL 22 HA 0.01 0.04 0.67 -0.75 4.13 4.10 1t2mA14 VAL 22 HB 0.04 0.09 -0.09 -0.04 2.12 2.12 1t2mA14 VAL 22 HG13 0.15 0.05 -0.07 -0.04 0.97 1.06 1t2mA14 VAL 22 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 1t2mA14 ALA 23 H -0.02 0.13 0.15 -0.55 8.40 8.12 1t2mA14 ALA 23 HA -0.19 0.32 0.89 -0.75 4.34 4.61 1t2mA14 ALA 23 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.41 1t2mA14 ALA 24 H -0.32 0.43 0.30 -0.55 8.40 8.26 1t2mA14 ALA 24 HA 0.04 0.16 0.88 -0.75 4.34 4.67 1t2mA14 ALA 24 HB3 0.25 0.02 0.01 -0.04 1.41 1.65 1t2mA14 LYS 25 H 0.13 0.13 0.19 -0.55 8.42 8.31 1t2mA14 LYS 25 HA 0.14 0.20 0.98 -0.75 4.32 4.88 1t2mA14 LYS 25 HB2 0.04 -0.08 0.01 -0.04 1.87 1.80 1t2mA14 LYS 25 HB3 0.05 0.05 0.05 -0.04 1.79 1.91 1t2mA14 LYS 25 HG2 0.05 -0.03 0.21 -0.04 1.46 1.65 1t2mA14 LYS 25 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 1t2mA14 LYS 25 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1t2mA14 LYS 25 HD3 0.03 0.33 0.13 -0.04 1.68 2.12 1t2mA14 LYS 25 HE2 0.01 -0.08 -0.12 -0.04 2.99 2.76 1t2mA14 LYS 25 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1t2mA14 GLY 26 H 0.08 0.27 0.14 -0.55 8.43 8.37 1t2mA14 GLY 26 HA2 0.03 0.10 0.47 -0.51 4.01 4.10 1t2mA14 GLY 26 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 1t2mA14 ALA 27 H 0.01 0.17 0.14 -0.55 8.40 8.17 1t2mA14 ALA 27 HA 0.01 0.19 0.92 -0.75 4.34 4.71 1t2mA14 ALA 27 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1t2mA14 GLY 28 H 0.01 0.17 0.14 -0.55 8.43 8.21 1t2mA14 GLY 28 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1t2mA14 GLY 28 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 1t2mA14 GLN 29 H 0.02 0.09 -0.64 -0.55 8.47 7.39 1t2mA14 GLN 29 HA 0.03 0.15 0.84 -0.75 4.36 4.63 1t2mA14 GLN 29 HB2 0.06 0.13 -0.30 -0.04 2.15 2.00 1t2mA14 GLN 29 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 1t2mA14 GLN 29 HG2 0.06 0.16 -0.08 -0.04 2.40 2.49 1t2mA14 GLN 29 HG3 0.04 -0.08 -0.07 -0.04 2.39 2.23 1t2mA14 GLN 29 HE21 0.10 -0.00 -0.12 -0.04 6.97 6.90 1t2mA14 GLN 29 HE22 0.05 -0.02 -0.12 -0.04 7.69 7.55 1t2mA14 ASP 30 H 0.01 0.22 -0.01 -0.55 8.40 8.08 1t2mA14 ASP 30 HA 0.01 0.17 0.62 -0.75 4.63 4.67 1t2mA14 ASP 30 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 1t2mA14 ASP 30 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 1t2mA14 LYS 31 H 0.01 0.02 -0.56 -0.55 8.42 7.34 1t2mA14 LYS 31 HA -0.00 0.20 0.60 -0.75 4.32 4.37 1t2mA14 LYS 31 HB2 -0.01 -0.02 -0.26 -0.04 1.87 1.54 1t2mA14 LYS 31 HB3 -0.01 -0.08 -0.34 -0.04 1.79 1.31 1t2mA14 LYS 31 HG2 -0.00 0.13 -0.13 -0.04 1.46 1.41 1t2mA14 LYS 31 HG3 -0.00 0.04 -0.97 -0.04 1.46 0.49 1t2mA14 LYS 31 HD2 0.00 -0.12 -0.17 -0.04 1.69 1.36 1t2mA14 LYS 31 HD3 -0.00 0.08 -0.11 -0.04 1.68 1.60 1t2mA14 LYS 31 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.95 1t2mA14 LYS 31 HE3 0.00 -0.06 -0.11 -0.04 2.99 2.79 1t2mA14 LEU 32 H -0.03 0.05 0.14 -0.55 8.37 7.99 1t2mA14 LEU 32 HA -0.05 0.28 0.95 -0.75 4.35 4.77 1t2mA14 LEU 32 HB2 -0.04 -0.07 0.03 -0.04 1.64 1.52 1t2mA14 LEU 32 HB3 -0.07 0.06 0.08 -0.04 1.64 1.67 1t2mA14 LEU 32 HG -0.10 0.11 -0.19 -0.04 1.64 1.41 1t2mA14 LEU 32 HD13 -0.01 0.01 -0.33 -0.04 0.93 0.56 1t2mA14 LEU 32 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1t2mA14 GLY 33 H -0.27 0.46 0.30 -0.55 8.43 8.38 1t2mA14 GLY 33 HA2 -0.15 0.25 0.99 -0.51 4.01 4.59 1t2mA14 GLY 33 HA3 -0.23 0.02 0.26 -0.51 4.01 3.54 1t2mA14 ILE 34 H -0.15 0.44 0.21 -0.55 8.25 8.20 1t2mA14 ILE 34 HA -0.20 0.09 0.66 -0.75 4.18 3.98 1t2mA14 ILE 34 HB -0.05 0.02 0.19 -0.04 1.89 2.01 1t2mA14 ILE 34 HG12 -0.08 0.13 0.04 -0.04 1.49 1.54 1t2mA14 ILE 34 HG13 -0.04 -0.03 -0.06 -0.04 1.21 1.03 1t2mA14 ILE 34 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1t2mA14 ILE 34 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1t2mA14 TYR 35 H -0.24 0.75 0.49 -0.55 8.29 8.75 1t2mA14 TYR 35 HA 0.00 0.17 0.90 -0.75 4.56 4.87 1t2mA14 TYR 35 HB2 0.00 -0.03 0.16 -0.04 3.06 3.14 1t2mA14 TYR 35 HB3 0.00 0.04 0.00 -0.04 2.98 2.97 1t2mA14 TYR 35 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 1t2mA14 TYR 35 HE2 0.00 -0.06 -0.32 -0.04 6.85 6.44 1t2mA14 VAL 36 H 0.13 0.98 0.41 -0.55 8.24 9.21 1t2mA14 VAL 36 HA 0.05 0.19 0.92 -0.75 4.13 4.54 1t2mA14 VAL 36 HB 0.04 -0.21 0.22 -0.04 2.12 2.13 1t2mA14 VAL 36 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 1t2mA14 VAL 36 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1t2mA14 LYS 37 H 0.04 0.49 0.17 -0.55 8.42 8.56 1t2mA14 LYS 37 HA 0.03 0.09 0.50 -0.75 4.32 4.18 1t2mA14 LYS 37 HB2 0.02 -0.04 -0.07 -0.04 1.87 1.75 1t2mA14 LYS 37 HB3 0.02 0.01 -0.07 -0.04 1.79 1.71 1t2mA14 LYS 37 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 1t2mA14 LYS 37 HG3 0.04 -0.01 -0.16 -0.04 1.46 1.30 1t2mA14 LYS 37 HD2 0.03 -0.01 -0.15 -0.04 1.69 1.52 1t2mA14 LYS 37 HD3 0.03 0.03 -0.22 -0.04 1.68 1.47 1t2mA14 LYS 37 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1t2mA14 LYS 37 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1t2mA14 SER 38 H 0.02 0.36 0.18 -0.55 8.46 8.48 1t2mA14 SER 38 HA 0.01 0.02 0.38 -0.75 4.49 4.15 1t2mA14 SER 38 HB2 0.01 0.11 -0.39 -0.04 3.95 3.64 1t2mA14 SER 38 HB3 0.01 -0.02 -0.13 -0.04 3.93 3.75 1t2mA14 VAL 39 H 0.01 0.24 0.12 -0.55 8.24 8.05 1t2mA14 VAL 39 HA 0.01 0.12 1.03 -0.75 4.13 4.54 1t2mA14 VAL 39 HB 0.01 0.03 -0.04 -0.04 2.12 2.08 1t2mA14 VAL 39 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1t2mA14 VAL 39 HG23 0.01 -0.00 -0.38 -0.04 0.95 0.53 1t2mA14 VAL 40 H 0.00 0.54 0.27 -0.55 8.24 8.50 1t2mA14 VAL 40 HA 0.00 0.07 0.56 -0.75 4.13 4.01 1t2mA14 VAL 40 HB 0.00 -0.03 0.12 -0.04 2.12 2.18 1t2mA14 VAL 40 HG13 0.00 0.07 -0.00 -0.04 0.97 1.00 1t2mA14 VAL 40 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1t2mA14 LYS 41 H 0.00 0.14 0.19 -0.55 8.42 8.20 1t2mA14 LYS 41 HA 0.00 0.05 0.51 -0.75 4.32 4.12 1t2mA14 LYS 41 HB2 0.00 0.00 0.14 -0.04 1.87 1.98 1t2mA14 LYS 41 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 1t2mA14 LYS 41 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 1t2mA14 LYS 41 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1t2mA14 LYS 41 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1t2mA14 LYS 41 HD3 0.00 -0.04 0.03 -0.04 1.68 1.64 1t2mA14 LYS 41 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1t2mA14 LYS 41 HE3 0.00 0.04 0.00 -0.04 2.99 3.00 1t2mA14 GLY 42 H 0.00 0.16 0.14 -0.55 8.43 8.18 1t2mA14 GLY 42 HA2 0.00 0.04 0.36 -0.51 4.01 3.91 1t2mA14 GLY 42 HA3 0.00 0.17 0.69 -0.51 4.01 4.37 1t2mA14 GLY 43 H 0.00 0.18 -0.39 -0.55 8.43 7.68 1t2mA14 GLY 43 HA2 0.00 0.23 0.44 -0.51 4.01 4.17 1t2mA14 GLY 43 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 1t2mA14 ALA 44 H 0.00 0.11 0.21 -0.55 8.40 8.18 1t2mA14 ALA 44 HA 0.00 0.22 0.60 -0.75 4.34 4.41 1t2mA14 ALA 44 HB3 0.00 -0.04 0.24 -0.04 1.41 1.58 1t2mA14 ALA 45 H 0.00 0.11 0.08 -0.55 8.40 8.04 1t2mA14 ALA 45 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1t2mA14 ALA 45 HB3 0.00 0.02 -0.00 -0.04 1.41 1.40 1t2mA14 ASP 46 H 0.00 0.02 -0.40 -0.55 8.40 7.47 1t2mA14 ASP 46 HA 0.00 0.11 0.30 -0.75 4.63 4.29 1t2mA14 ASP 46 HB2 0.00 0.19 0.01 -0.04 2.71 2.87 1t2mA14 ASP 46 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 1t2mA14 VAL 47 H 0.00 0.23 -0.40 -0.55 8.24 7.52 1t2mA14 VAL 47 HA 0.00 0.07 0.47 -0.75 4.13 3.92 1t2mA14 VAL 47 HB 0.00 0.06 0.11 -0.04 2.12 2.25 1t2mA14 VAL 47 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 1t2mA14 VAL 47 HG23 0.00 -0.03 -0.00 -0.04 0.95 0.88 1t2mA14 ASP 48 H 0.00 0.44 -0.14 -0.55 8.40 8.15 1t2mA14 ASP 48 HA 0.00 0.04 0.37 -0.75 4.63 4.28 1t2mA14 ASP 48 HB2 0.00 0.07 0.17 -0.04 2.71 2.91 1t2mA14 ASP 48 HB3 0.00 -0.20 0.01 -0.04 2.70 2.47 1t2mA14 GLY 49 H 0.00 0.35 -0.36 -0.55 8.43 7.88 1t2mA14 GLY 49 HA2 0.00 0.06 0.26 -0.51 4.01 3.81 1t2mA14 GLY 49 HA3 0.00 0.09 0.36 -0.51 4.01 3.96 1t2mA14 ARG 50 H 0.00 -0.02 -0.23 -0.55 8.46 7.66 1t2mA14 ARG 50 HA 0.00 0.23 0.79 -0.75 4.34 4.61 1t2mA14 ARG 50 HB2 0.00 -0.11 -0.04 -0.04 1.90 1.72 1t2mA14 ARG 50 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.68 1t2mA14 ARG 50 HG2 0.00 0.22 -0.32 -0.04 1.67 1.53 1t2mA14 ARG 50 HG3 0.00 -0.07 -0.08 -0.04 1.67 1.48 1t2mA14 ARG 50 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1t2mA14 ARG 50 HD3 0.00 0.10 -0.06 -0.04 3.22 3.22 1t2mA14 LEU 51 H 0.00 0.00 0.04 -0.55 8.37 7.87 1t2mA14 LEU 51 HA 0.01 0.25 0.79 -0.75 4.35 4.65 1t2mA14 LEU 51 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1t2mA14 LEU 51 HB3 0.01 0.03 -0.13 -0.04 1.64 1.50 1t2mA14 LEU 51 HG 0.01 -0.06 -0.02 -0.04 1.64 1.52 1t2mA14 LEU 51 HD13 0.01 0.02 -0.35 -0.04 0.93 0.56 1t2mA14 LEU 51 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1t2mA14 ALA 52 H 0.01 0.21 0.04 -0.55 8.40 8.11 1t2mA14 ALA 52 HA 0.01 0.08 0.45 -0.75 4.34 4.12 1t2mA14 ALA 52 HB3 0.00 0.06 -0.11 -0.04 1.41 1.32 1t2mA14 ALA 53 H 0.00 0.12 0.09 -0.55 8.40 8.07 1t2mA14 ALA 53 HA 0.01 -0.02 0.26 -0.75 4.34 3.83 1t2mA14 ALA 53 HB3 0.00 0.08 0.14 -0.04 1.41 1.59 1t2mA14 GLY 54 H 0.01 0.34 0.07 -0.55 8.43 8.30 1t2mA14 GLY 54 HA2 -0.01 0.05 0.40 -0.51 4.01 3.95 1t2mA14 GLY 54 HA3 -0.01 0.02 0.51 -0.51 4.01 4.02 1t2mA14 ASP 55 H 0.03 0.19 0.21 -0.55 8.40 8.28 1t2mA14 ASP 55 HA 0.02 0.43 0.97 -0.75 4.63 5.28 1t2mA14 ASP 55 HB2 0.03 0.06 -0.01 -0.04 2.71 2.74 1t2mA14 ASP 55 HB3 0.03 -0.13 -0.10 -0.04 2.70 2.47 1t2mA14 GLN 56 H 0.05 0.31 0.25 -0.55 8.47 8.53 1t2mA14 GLN 56 HA 0.27 0.17 0.94 -0.75 4.36 4.99 1t2mA14 GLN 56 HB2 0.10 0.04 -0.08 -0.04 2.15 2.17 1t2mA14 GLN 56 HB3 0.08 -0.04 0.13 -0.04 2.02 2.16 1t2mA14 GLN 56 HG2 0.36 0.03 -0.21 -0.04 2.40 2.53 1t2mA14 GLN 56 HG3 0.29 0.01 -0.14 -0.04 2.39 2.51 1t2mA14 GLN 56 HE21 0.04 0.13 -0.52 -0.04 6.97 6.58 1t2mA14 GLN 56 HE22 0.04 -0.08 -0.44 -0.04 7.69 7.17 1t2mA14 LEU 57 H 0.08 0.84 0.26 -0.55 8.37 9.00 1t2mA14 LEU 57 HA 0.02 0.13 0.70 -0.75 4.35 4.45 1t2mA14 LEU 57 HB2 0.00 0.20 0.21 -0.04 1.64 2.01 1t2mA14 LEU 57 HB3 -0.00 -0.02 -0.10 -0.04 1.64 1.48 1t2mA14 LEU 57 HG 0.03 -0.09 -0.18 -0.04 1.64 1.36 1t2mA14 LEU 57 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 1t2mA14 LEU 57 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 1t2mA14 LEU 58 H 0.01 0.63 0.36 -0.55 8.37 8.83 1t2mA14 LEU 58 HA -0.00 0.10 0.74 -0.75 4.35 4.43 1t2mA14 LEU 58 HB2 0.02 0.12 0.09 -0.04 1.64 1.83 1t2mA14 LEU 58 HB3 0.01 -0.04 0.11 -0.04 1.64 1.67 1t2mA14 LEU 58 HG 0.01 -0.02 -0.02 -0.04 1.64 1.56 1t2mA14 LEU 58 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 1t2mA14 LEU 58 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 1t2mA14 SER 59 H 0.00 0.18 0.25 -0.55 8.46 8.35 1t2mA14 SER 59 HA -0.01 0.21 1.09 -0.75 4.49 5.03 1t2mA14 SER 59 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.86 1t2mA14 SER 59 HB3 -0.00 -0.07 -0.25 -0.04 3.93 3.57 1t2mA14 VAL 60 H -0.01 0.83 0.22 -0.55 8.24 8.74 1t2mA14 VAL 60 HA -0.00 0.14 0.93 -0.75 4.13 4.44 1t2mA14 VAL 60 HB -0.01 0.03 0.05 -0.04 2.12 2.15 1t2mA14 VAL 60 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 1t2mA14 VAL 60 HG23 -0.01 0.04 -0.32 -0.04 0.95 0.63 1t2mA14 ASP 61 H -0.00 0.76 0.20 -0.55 8.40 8.81 1t2mA14 ASP 61 HA -0.00 -0.15 0.44 -0.75 4.63 4.17 1t2mA14 ASP 61 HB2 -0.00 -0.01 -0.32 -0.04 2.71 2.34 1t2mA14 ASP 61 HB3 -0.00 0.10 0.24 -0.04 2.70 3.00 1t2mA14 GLY 62 H -0.00 0.09 -0.43 -0.55 8.43 7.54 1t2mA14 GLY 62 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.73 1t2mA14 GLY 62 HA3 -0.00 0.23 0.78 -0.51 4.01 4.51 1t2mA14 ARG 63 H -0.00 0.38 -0.36 -0.55 8.46 7.92 1t2mA14 ARG 63 HA -0.00 0.14 0.69 -0.75 4.34 4.41 1t2mA14 ARG 63 HB2 -0.01 0.02 -0.00 -0.04 1.90 1.87 1t2mA14 ARG 63 HB3 -0.00 0.04 0.01 -0.04 1.80 1.80 1t2mA14 ARG 63 HG2 -0.01 -0.13 0.13 -0.04 1.67 1.62 1t2mA14 ARG 63 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.44 1t2mA14 ARG 63 HD2 -0.00 0.05 0.05 -0.04 3.22 3.28 1t2mA14 ARG 63 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1t2mA14 SER 64 H -0.01 0.19 0.16 -0.55 8.46 8.26 1t2mA14 SER 64 HA -0.01 0.13 0.79 -0.75 4.49 4.65 1t2mA14 SER 64 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 1t2mA14 SER 64 HB3 -0.01 0.00 0.09 -0.04 3.93 3.98 1t2mA14 LEU 65 H -0.02 0.59 0.27 -0.55 8.37 8.67 1t2mA14 LEU 65 HA -0.02 0.17 0.70 -0.75 4.35 4.44 1t2mA14 LEU 65 HB2 -0.03 0.09 0.10 -0.04 1.64 1.76 1t2mA14 LEU 65 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.59 1t2mA14 LEU 65 HG -0.02 0.02 -0.19 -0.04 1.64 1.42 1t2mA14 LEU 65 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 1t2mA14 LEU 65 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.65 1t2mA14 VAL 66 H -0.02 0.16 -0.54 -0.55 8.24 7.29 1t2mA14 VAL 66 HA -0.04 0.42 0.87 -0.75 4.13 4.62 1t2mA14 VAL 66 HB -0.01 0.01 0.12 -0.04 2.12 2.20 1t2mA14 VAL 66 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1t2mA14 VAL 66 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1t2mA14 GLY 67 H -0.04 0.53 0.32 -0.55 8.43 8.70 1t2mA14 GLY 67 HA2 -0.02 -0.14 0.40 -0.51 4.01 3.74 1t2mA14 GLY 67 HA3 -0.01 0.27 0.97 -0.51 4.01 4.73 1t2mA14 LEU 68 H -0.04 0.18 0.19 -0.55 8.37 8.16 1t2mA14 LEU 68 HA -0.02 0.19 0.77 -0.75 4.35 4.54 1t2mA14 LEU 68 HB2 -0.03 0.07 -0.08 -0.04 1.64 1.56 1t2mA14 LEU 68 HB3 -0.02 -0.15 0.11 -0.04 1.64 1.53 1t2mA14 LEU 68 HG -0.02 0.04 -0.66 -0.04 1.64 0.96 1t2mA14 LEU 68 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1t2mA14 LEU 68 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1t2mA14 SER 69 H -0.02 0.10 0.16 -0.55 8.46 8.16 1t2mA14 SER 69 HA -0.03 0.28 0.77 -0.75 4.49 4.76 1t2mA14 SER 69 HB2 -0.01 -0.16 0.10 -0.04 3.95 3.83 1t2mA14 SER 69 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 1t2mA14 GLN 70 H -0.02 0.25 0.20 -0.55 8.47 8.35 1t2mA14 GLN 70 HA -0.03 0.10 0.34 -0.75 4.36 4.02 1t2mA14 GLN 70 HB2 -0.02 0.03 0.22 -0.04 2.15 2.33 1t2mA14 GLN 70 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1t2mA14 GLN 70 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1t2mA14 GLN 70 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.32 1t2mA14 GLN 70 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.81 1t2mA14 GLN 70 HE22 0.00 0.10 0.11 -0.04 7.69 7.86 1t2mA14 GLU 71 H -0.01 0.04 -0.30 -0.55 8.60 7.79 1t2mA14 GLU 71 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1t2mA14 GLU 71 HB2 -0.01 -0.07 0.10 -0.04 2.09 2.07 1t2mA14 GLU 71 HB3 -0.01 0.10 -0.05 -0.04 1.99 1.98 1t2mA14 GLU 71 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 1t2mA14 GLU 71 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 1t2mA14 ARG 72 H -0.01 0.04 -0.10 -0.55 8.46 7.83 1t2mA14 ARG 72 HA -0.01 0.10 0.33 -0.75 4.34 4.00 1t2mA14 ARG 72 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1t2mA14 ARG 72 HB3 -0.01 0.09 -0.02 -0.04 1.80 1.82 1t2mA14 ARG 72 HG2 -0.01 -0.10 0.09 -0.04 1.67 1.61 1t2mA14 ARG 72 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 1t2mA14 ARG 72 HD2 -0.01 0.06 0.01 -0.04 3.22 3.24 1t2mA14 ARG 72 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1t2mA14 ALA 73 H -0.02 0.41 -0.25 -0.55 8.40 7.99 1t2mA14 ALA 73 HA -0.02 0.08 0.37 -0.75 4.34 4.01 1t2mA14 ALA 73 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.35 1t2mA14 ALA 74 H -0.02 0.56 -0.11 -0.55 8.40 8.29 1t2mA14 ALA 74 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1t2mA14 ALA 74 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 1t2mA14 GLU 75 H -0.01 0.77 -0.08 -0.55 8.60 8.74 1t2mA14 GLU 75 HA -0.01 0.00 0.35 -0.75 4.29 3.89 1t2mA14 GLU 75 HB2 -0.01 0.15 0.09 -0.04 2.09 2.29 1t2mA14 GLU 75 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1t2mA14 GLU 75 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.24 1t2mA14 GLU 75 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1t2mA14 LEU 76 H -0.01 0.25 -0.62 -0.55 8.37 7.45 1t2mA14 LEU 76 HA -0.01 0.12 0.65 -0.75 4.35 4.36 1t2mA14 LEU 76 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 1t2mA14 LEU 76 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1t2mA14 LEU 76 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1t2mA14 LEU 76 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1t2mA14 LEU 76 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1t2mA14 MET 77 H -0.01 0.74 0.11 -0.55 8.47 8.76 1t2mA14 MET 77 HA -0.00 0.00 0.29 -0.75 4.52 4.05 1t2mA14 MET 77 HB2 -0.01 0.12 0.11 -0.04 2.15 2.33 1t2mA14 MET 77 HB3 -0.00 -0.04 -0.09 -0.04 2.03 1.86 1t2mA14 MET 77 HG2 -0.00 -0.06 -0.06 -0.04 2.63 2.46 1t2mA14 MET 77 HG3 -0.01 -0.02 -0.05 -0.04 2.56 2.45 1t2mA14 MET 77 HE3 -0.01 -0.02 -0.13 -0.04 2.10 1.91 1t2mA14 THR 78 H -0.00 0.49 -0.38 -0.55 8.28 7.83 1t2mA14 THR 78 HA -0.00 0.00 0.46 -0.75 4.39 4.10 1t2mA14 THR 78 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 1t2mA14 THR 78 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 1t2mA14 ARG 79 H -0.00 0.21 -0.51 -0.55 8.46 7.61 1t2mA14 ARG 79 HA -0.00 0.07 0.58 -0.75 4.34 4.24 1t2mA14 ARG 79 HB2 -0.00 0.07 0.25 -0.04 1.90 2.18 1t2mA14 ARG 79 HB3 -0.00 -0.09 0.19 -0.04 1.80 1.86 1t2mA14 ARG 79 HG2 -0.00 -0.10 -0.01 -0.04 1.67 1.52 1t2mA14 ARG 79 HG3 -0.00 0.11 0.16 -0.04 1.67 1.90 1t2mA14 ARG 79 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.16 1t2mA14 ARG 79 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 1t2mA14 THR 80 H -0.00 0.35 -0.65 -0.55 8.28 7.43 1t2mA14 THR 80 HA -0.00 0.13 0.78 -0.75 4.39 4.54 1t2mA14 THR 80 HB -0.00 -0.02 -0.03 -0.04 4.32 4.23 1t2mA14 THR 80 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1t2mA14 SER 81 H -0.00 0.11 0.07 -0.55 8.46 8.10 1t2mA14 SER 81 HA -0.00 0.23 0.78 -0.75 4.49 4.74 1t2mA14 SER 81 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 1t2mA14 SER 81 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.01 1t2mA14 SER 82 H -0.00 0.14 0.17 -0.55 8.46 8.22 1t2mA14 SER 82 HA 0.00 0.06 0.46 -0.75 4.49 4.25 1t2mA14 SER 82 HB2 0.00 0.03 0.11 -0.04 3.95 4.04 1t2mA14 SER 82 HB3 0.00 0.02 0.18 -0.04 3.93 4.09 1t2mA14 VAL 83 H 0.00 0.05 -0.18 -0.55 8.24 7.56 1t2mA14 VAL 83 HA 0.00 0.38 1.03 -0.75 4.13 4.79 1t2mA14 VAL 83 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 1t2mA14 VAL 83 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1t2mA14 VAL 83 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1t2mA14 VAL 84 H 0.00 0.59 0.27 -0.55 8.24 8.56 1t2mA14 VAL 84 HA 0.00 0.14 0.81 -0.75 4.13 4.32 1t2mA14 VAL 84 HB 0.00 -0.05 -0.06 -0.04 2.12 1.97 1t2mA14 VAL 84 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 1t2mA14 VAL 84 HG23 -0.00 0.01 -0.33 -0.04 0.95 0.59 1t2mA14 THR 85 H 0.00 0.16 0.15 -0.55 8.28 8.04 1t2mA14 THR 85 HA 0.00 0.27 0.86 -0.75 4.39 4.76 1t2mA14 THR 85 HB 0.00 -0.13 0.13 -0.04 4.32 4.29 1t2mA14 THR 85 HG23 0.00 0.02 -0.21 -0.04 1.22 0.99 1t2mA14 LEU 86 H 0.00 0.55 0.27 -0.55 8.37 8.65 1t2mA14 LEU 86 HA 0.00 0.22 1.01 -0.75 4.35 4.83 1t2mA14 LEU 86 HB2 0.00 0.04 0.14 -0.04 1.64 1.77 1t2mA14 LEU 86 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 1t2mA14 LEU 86 HG 0.00 -0.00 -0.07 -0.04 1.64 1.53 1t2mA14 LEU 86 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1t2mA14 LEU 86 HD23 0.00 0.01 -0.31 -0.04 0.89 0.54 1t2mA14 GLU 87 H 0.00 0.45 0.24 -0.55 8.60 8.75 1t2mA14 GLU 87 HA 0.01 0.38 1.23 -0.75 4.29 5.15 1t2mA14 GLU 87 HB2 0.01 0.06 -0.03 -0.04 2.09 2.08 1t2mA14 GLU 87 HB3 0.01 0.01 -0.11 -0.04 1.99 1.86 1t2mA14 GLU 87 HG2 0.00 0.03 0.35 -0.04 2.34 2.68 1t2mA14 GLU 87 HG3 0.01 -0.00 0.08 -0.04 2.34 2.38 1t2mA14 VAL 88 H 0.01 0.34 0.22 -0.55 8.24 8.26 1t2mA14 VAL 88 HA 0.03 0.32 0.87 -0.75 4.13 4.59 1t2mA14 VAL 88 HB 0.03 -0.11 -0.08 -0.04 2.12 1.92 1t2mA14 VAL 88 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1t2mA14 VAL 88 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 1t2mA14 ALA 89 H 0.03 0.03 0.19 -0.55 8.40 8.11 1t2mA14 ALA 89 HA 0.01 0.38 0.89 -0.75 4.34 4.87 1t2mA14 ALA 89 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.32 1t2mA14 LYS 90 H 0.01 0.50 0.24 -0.55 8.42 8.61 1t2mA14 LYS 90 HA 0.00 0.10 0.64 -0.75 4.32 4.31 1t2mA14 LYS 90 HB2 0.00 0.06 0.04 -0.04 1.87 1.93 1t2mA14 LYS 90 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 1t2mA14 LYS 90 HG2 0.00 0.09 0.21 -0.04 1.46 1.73 1t2mA14 LYS 90 HG3 0.00 -0.13 0.27 -0.04 1.46 1.56 1t2mA14 LYS 90 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1t2mA14 LYS 90 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1t2mA14 LYS 90 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1t2mA14 LYS 90 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1t2mA14 GLN 91 H -0.01 0.38 0.29 -0.55 8.47 8.58 1t2mA14 GLN 91 HA -0.01 0.11 0.47 -0.75 4.36 4.19 1t2mA14 GLN 91 HB2 -0.02 -0.08 0.08 -0.04 2.15 2.09 1t2mA14 GLN 91 HB3 -0.01 0.03 -0.32 -0.04 2.02 1.67 1t2mA14 GLN 91 HG2 -0.03 0.21 -0.13 -0.04 2.40 2.42 1t2mA14 GLN 91 HG3 -0.05 -0.08 -0.14 -0.04 2.39 2.08 1t2mA14 GLN 91 HE21 -0.11 -0.02 -0.19 -0.04 6.97 6.61 1t2mA14 GLN 91 HE22 -0.08 -0.06 -0.18 -0.04 7.69 7.32 1t2mA14 GLY 92 H -0.02 0.19 0.06 -0.55 8.43 8.11 1t2mA14 GLY 92 HA2 -0.02 0.02 0.43 -0.51 4.01 3.92 1t2mA14 GLY 92 HA3 -0.01 0.11 0.39 -0.51 4.01 3.98 1t2mA14 ALA 93 H -0.03 0.16 0.05 -0.55 8.40 8.03 1t2mA14 ALA 93 HA -0.02 0.11 0.24 -0.75 4.34 3.91 1t2mA14 ALA 93 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45