============================================================================= 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 5.472 5.934 4.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t2mA15 MET 1 HA 0.01 -0.09 0.20 -0.75 4.52 3.88 1t2mA15 MET 1 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 1t2mA15 MET 1 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 1t2mA15 MET 1 HG2 0.01 0.01 0.01 -0.04 2.63 2.61 1t2mA15 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 1t2mA15 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1t2mA15 LYS 2 H 0.01 0.09 0.06 -0.55 8.42 8.02 1t2mA15 LYS 2 HA 0.01 0.09 0.48 -0.75 4.32 4.15 1t2mA15 LYS 2 HB2 0.00 0.10 -0.31 -0.04 1.87 1.62 1t2mA15 LYS 2 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 1t2mA15 LYS 2 HG2 0.01 -0.02 0.17 -0.04 1.46 1.57 1t2mA15 LYS 2 HG3 0.01 0.01 0.09 -0.04 1.46 1.52 1t2mA15 LYS 2 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1t2mA15 LYS 2 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 1t2mA15 LYS 2 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1t2mA15 LYS 2 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1t2mA15 GLU 3 H 0.01 0.06 -0.03 -0.55 8.60 8.09 1t2mA15 GLU 3 HA 0.00 0.19 0.72 -0.75 4.29 4.45 1t2mA15 GLU 3 HB2 0.00 -0.04 0.17 -0.04 2.09 2.18 1t2mA15 GLU 3 HB3 0.00 0.05 0.11 -0.04 1.99 2.12 1t2mA15 GLU 3 HG2 0.00 0.19 -0.11 -0.04 2.34 2.38 1t2mA15 GLU 3 HG3 0.00 -0.20 -0.50 -0.04 2.34 1.60 1t2mA15 PRO 4 HA 0.01 0.11 0.42 -0.51 4.44 4.47 1t2mA15 PRO 4 HB2 0.01 -0.01 -0.12 -0.04 2.28 2.12 1t2mA15 PRO 4 HB3 0.02 0.02 -0.01 -0.04 2.02 2.01 1t2mA15 PRO 4 HG2 0.00 0.02 -0.07 -0.04 2.03 1.94 1t2mA15 PRO 4 HG3 0.01 0.06 -0.06 -0.04 2.03 2.00 1t2mA15 PRO 4 HD2 0.01 0.16 0.07 -0.04 3.68 3.87 1t2mA15 PRO 4 HD3 0.01 0.08 -0.12 -0.04 3.65 3.58 1t2mA15 GLU 5 H 0.01 0.29 0.15 -0.55 8.60 8.50 1t2mA15 GLU 5 HA 0.00 0.21 0.89 -0.75 4.29 4.64 1t2mA15 GLU 5 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 1t2mA15 GLU 5 HB3 0.00 -0.02 0.32 -0.04 1.99 2.25 1t2mA15 GLU 5 HG2 0.00 0.01 -0.24 -0.04 2.34 2.07 1t2mA15 GLU 5 HG3 0.00 0.03 -0.01 -0.04 2.34 2.33 1t2mA15 ILE 6 H -0.00 0.28 0.04 -0.55 8.25 8.01 1t2mA15 ILE 6 HA -0.01 0.25 0.95 -0.75 4.18 4.62 1t2mA15 ILE 6 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 1t2mA15 ILE 6 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.26 1t2mA15 ILE 6 HG13 -0.01 -0.11 -0.34 -0.04 1.21 0.71 1t2mA15 ILE 6 HG23 -0.02 0.04 -0.22 -0.04 0.93 0.69 1t2mA15 ILE 6 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.75 1t2mA15 ILE 7 H -0.01 0.78 0.34 -0.55 8.25 8.82 1t2mA15 ILE 7 HA -0.00 0.15 0.90 -0.75 4.18 4.48 1t2mA15 ILE 7 HB -0.00 0.02 -0.01 -0.04 1.89 1.86 1t2mA15 ILE 7 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.41 1t2mA15 ILE 7 HG13 -0.00 -0.06 0.03 -0.04 1.21 1.13 1t2mA15 ILE 7 HG23 -0.00 -0.00 -0.28 -0.04 0.93 0.60 1t2mA15 ILE 7 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 1t2mA15 THR 8 H -0.01 0.18 0.12 -0.55 8.28 8.03 1t2mA15 THR 8 HA -0.01 0.02 0.68 -0.75 4.39 4.32 1t2mA15 THR 8 HB -0.00 0.03 0.09 -0.04 4.32 4.39 1t2mA15 THR 8 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1t2mA15 VAL 9 H -0.01 0.39 0.12 -0.55 8.24 8.19 1t2mA15 VAL 9 HA -0.00 0.18 0.90 -0.75 4.13 4.46 1t2mA15 VAL 9 HB -0.01 0.10 0.17 -0.04 2.12 2.34 1t2mA15 VAL 9 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.79 1t2mA15 VAL 9 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 1t2mA15 THR 10 H -0.00 0.22 0.12 -0.55 8.28 8.07 1t2mA15 THR 10 HA -0.00 0.31 1.13 -0.75 4.39 5.08 1t2mA15 THR 10 HB -0.00 0.01 0.12 -0.04 4.32 4.41 1t2mA15 THR 10 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 1t2mA15 LEU 11 H -0.00 0.61 0.33 -0.55 8.37 8.75 1t2mA15 LEU 11 HA -0.00 0.19 0.80 -0.75 4.35 4.59 1t2mA15 LEU 11 HB2 -0.00 0.03 0.03 -0.04 1.64 1.65 1t2mA15 LEU 11 HB3 -0.00 -0.09 -0.00 -0.04 1.64 1.50 1t2mA15 LEU 11 HG -0.00 -0.03 -0.24 -0.04 1.64 1.32 1t2mA15 LEU 11 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1t2mA15 LEU 11 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1t2mA15 LYS 12 H -0.00 0.13 0.09 -0.55 8.42 8.09 1t2mA15 LYS 12 HA -0.00 0.43 1.01 -0.75 4.32 5.01 1t2mA15 LYS 12 HB2 -0.00 -0.04 -0.00 -0.04 1.87 1.79 1t2mA15 LYS 12 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.72 1t2mA15 LYS 12 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.28 1t2mA15 LYS 12 HG3 -0.00 0.09 -0.08 -0.04 1.46 1.43 1t2mA15 LYS 12 HD2 -0.00 0.02 -0.25 -0.04 1.69 1.42 1t2mA15 LYS 12 HD3 -0.00 -0.00 -0.13 -0.04 1.68 1.51 1t2mA15 LYS 12 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1t2mA15 LYS 12 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1t2mA15 LYS 13 H -0.00 0.53 0.18 -0.55 8.42 8.58 1t2mA15 LYS 13 HA 0.00 -0.10 0.49 -0.75 4.32 3.96 1t2mA15 LYS 13 HB2 -0.00 -0.11 0.01 -0.04 1.87 1.73 1t2mA15 LYS 13 HB3 -0.00 0.04 0.08 -0.04 1.79 1.87 1t2mA15 LYS 13 HG2 -0.00 0.07 0.25 -0.04 1.46 1.74 1t2mA15 LYS 13 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 1t2mA15 LYS 13 HD2 -0.00 0.06 -0.09 -0.04 1.69 1.62 1t2mA15 LYS 13 HD3 -0.00 -0.06 -0.41 -0.04 1.68 1.17 1t2mA15 LYS 13 HE2 -0.00 0.09 -0.08 -0.04 2.99 2.96 1t2mA15 LYS 13 HE3 -0.00 -0.10 -0.05 -0.04 2.99 2.80 1t2mA15 GLN 14 H 0.00 0.02 0.42 -0.55 8.47 8.36 1t2mA15 GLN 14 HA 0.00 0.18 0.68 -0.75 4.36 4.46 1t2mA15 GLN 14 HB2 0.00 -0.00 0.26 -0.04 2.15 2.37 1t2mA15 GLN 14 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 1t2mA15 GLN 14 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 1t2mA15 GLN 14 HG3 0.00 0.01 0.08 -0.04 2.39 2.45 1t2mA15 GLN 14 HE21 0.00 -0.05 0.08 -0.04 6.97 6.96 1t2mA15 GLN 14 HE22 0.00 -0.00 0.04 -0.04 7.69 7.69 1t2mA15 ASN 15 H 0.00 0.02 0.13 -0.55 8.53 8.13 1t2mA15 ASN 15 HA 0.00 0.21 0.59 -0.75 4.76 4.81 1t2mA15 ASN 15 HB2 0.00 -0.00 -0.20 -0.04 2.88 2.64 1t2mA15 ASN 15 HB3 0.00 -0.03 0.13 -0.04 2.79 2.86 1t2mA15 ASN 15 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1t2mA15 ASN 15 HD22 0.00 -0.02 0.04 -0.04 7.74 7.71 1t2mA15 GLY 16 H 0.00 0.12 0.00 -0.55 8.43 8.01 1t2mA15 GLY 16 HA2 0.00 0.12 0.26 -0.51 4.01 3.89 1t2mA15 GLY 16 HA3 0.00 0.24 0.90 -0.51 4.01 4.64 1t2mA15 MET 17 H 0.00 0.25 0.02 -0.55 8.47 8.20 1t2mA15 MET 17 HA 0.00 0.03 0.83 -0.75 4.52 4.63 1t2mA15 MET 17 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1t2mA15 MET 17 HB3 0.00 0.01 0.07 -0.04 2.03 2.07 1t2mA15 MET 17 HG2 0.00 -0.02 -0.07 -0.04 2.63 2.50 1t2mA15 MET 17 HG3 0.00 -0.06 -0.60 -0.04 2.56 1.86 1t2mA15 MET 17 HE3 -0.00 0.05 -0.12 -0.04 2.10 1.99 1t2mA15 GLY 18 H 0.00 0.09 -0.07 -0.55 8.43 7.90 1t2mA15 GLY 18 HA2 0.00 0.18 0.59 -0.51 4.01 4.28 1t2mA15 GLY 18 HA3 0.00 0.06 0.35 -0.51 4.01 3.92 1t2mA15 LEU 19 H 0.01 0.56 0.18 -0.55 8.37 8.57 1t2mA15 LEU 19 HA 0.01 -0.00 0.79 -0.75 4.35 4.39 1t2mA15 LEU 19 HB2 0.01 0.11 -0.09 -0.04 1.64 1.62 1t2mA15 LEU 19 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1t2mA15 LEU 19 HG 0.00 -0.17 -0.52 -0.04 1.64 0.91 1t2mA15 LEU 19 HD13 0.01 0.04 -0.10 -0.04 0.93 0.83 1t2mA15 LEU 19 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 1t2mA15 SER 20 H 0.01 0.62 0.31 -0.55 8.46 8.85 1t2mA15 SER 20 HA 0.01 0.17 0.92 -0.75 4.49 4.84 1t2mA15 SER 20 HB2 0.01 -0.10 0.15 -0.04 3.95 3.96 1t2mA15 SER 20 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 1t2mA15 ILE 21 H 0.02 0.19 0.24 -0.55 8.25 8.16 1t2mA15 ILE 21 HA 0.05 0.14 1.15 -0.75 4.18 4.76 1t2mA15 ILE 21 HB 0.03 0.05 0.23 -0.04 1.89 2.16 1t2mA15 ILE 21 HG12 0.01 0.02 -0.06 -0.04 1.49 1.43 1t2mA15 ILE 21 HG13 0.02 -0.08 0.08 -0.04 1.21 1.18 1t2mA15 ILE 21 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 1t2mA15 ILE 21 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 1t2mA15 VAL 22 H 0.10 0.48 0.38 -0.55 8.24 8.65 1t2mA15 VAL 22 HA 0.06 0.19 0.88 -0.75 4.13 4.51 1t2mA15 VAL 22 HB 0.23 0.02 -0.02 -0.04 2.12 2.30 1t2mA15 VAL 22 HG13 0.02 0.03 0.03 -0.04 0.97 1.00 1t2mA15 VAL 22 HG23 0.07 0.04 -0.32 -0.04 0.95 0.70 1t2mA15 ALA 23 H 0.07 0.18 0.06 -0.55 8.40 8.16 1t2mA15 ALA 23 HA 0.09 0.37 0.76 -0.75 4.34 4.82 1t2mA15 ALA 23 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1t2mA15 ALA 24 H 0.24 0.43 0.17 -0.55 8.40 8.70 1t2mA15 ALA 24 HA 0.06 0.14 0.71 -0.75 4.34 4.49 1t2mA15 ALA 24 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1t2mA15 LYS 25 H 0.04 0.07 0.18 -0.55 8.42 8.16 1t2mA15 LYS 25 HA 0.10 0.17 0.65 -0.75 4.32 4.48 1t2mA15 LYS 25 HB2 0.03 -0.08 0.17 -0.04 1.87 1.94 1t2mA15 LYS 25 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 1t2mA15 LYS 25 HG2 0.04 0.04 0.18 -0.04 1.46 1.67 1t2mA15 LYS 25 HG3 0.03 0.07 0.04 -0.04 1.46 1.56 1t2mA15 LYS 25 HD2 0.02 -0.02 0.06 -0.04 1.69 1.71 1t2mA15 LYS 25 HD3 0.02 -0.01 0.09 -0.04 1.68 1.74 1t2mA15 LYS 25 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1t2mA15 LYS 25 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1t2mA15 GLY 26 H 0.08 0.29 0.13 -0.55 8.43 8.38 1t2mA15 GLY 26 HA2 0.02 0.14 0.61 -0.51 4.01 4.26 1t2mA15 GLY 26 HA3 0.16 -0.01 0.32 -0.51 4.01 3.96 1t2mA15 ALA 27 H 0.07 0.17 0.12 -0.55 8.40 8.21 1t2mA15 ALA 27 HA 0.02 0.22 0.99 -0.75 4.34 4.82 1t2mA15 ALA 27 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1t2mA15 GLY 28 H 0.02 0.19 0.13 -0.55 8.43 8.22 1t2mA15 GLY 28 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 1t2mA15 GLY 28 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 1t2mA15 GLN 29 H 0.03 0.08 -0.77 -0.55 8.47 7.26 1t2mA15 GLN 29 HA 0.01 0.11 0.62 -0.75 4.36 4.35 1t2mA15 GLN 29 HB2 0.03 0.18 -0.34 -0.04 2.15 1.97 1t2mA15 GLN 29 HB3 0.05 -0.08 -0.14 -0.04 2.02 1.81 1t2mA15 GLN 29 HG2 0.01 -0.05 -0.09 -0.04 2.40 2.23 1t2mA15 GLN 29 HG3 0.00 0.07 -0.12 -0.04 2.39 2.30 1t2mA15 GLN 29 HE21 0.05 -0.01 -0.20 -0.04 6.97 6.76 1t2mA15 GLN 29 HE22 0.06 0.25 -0.34 -0.04 7.69 7.61 1t2mA15 ASP 30 H 0.01 0.20 -0.01 -0.55 8.40 8.06 1t2mA15 ASP 30 HA 0.02 0.19 0.66 -0.75 4.63 4.75 1t2mA15 ASP 30 HB2 0.01 -0.03 0.04 -0.04 2.71 2.70 1t2mA15 ASP 30 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1t2mA15 LYS 31 H 0.02 0.00 -0.68 -0.55 8.42 7.21 1t2mA15 LYS 31 HA 0.01 0.26 0.79 -0.75 4.32 4.63 1t2mA15 LYS 31 HB2 0.00 -0.00 -0.12 -0.04 1.87 1.71 1t2mA15 LYS 31 HB3 0.00 0.05 -0.15 -0.04 1.79 1.65 1t2mA15 LYS 31 HG2 0.01 -0.17 -0.28 -0.04 1.46 0.97 1t2mA15 LYS 31 HG3 0.00 0.05 -0.10 -0.04 1.46 1.37 1t2mA15 LYS 31 HD2 0.00 0.05 -0.04 -0.04 1.69 1.66 1t2mA15 LYS 31 HD3 0.01 0.27 -0.23 -0.04 1.68 1.68 1t2mA15 LYS 31 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 1t2mA15 LYS 31 HE3 0.00 -0.11 -0.15 -0.04 2.99 2.69 1t2mA15 LEU 32 H 0.01 0.13 -0.08 -0.55 8.37 7.88 1t2mA15 LEU 32 HA 0.05 0.22 0.75 -0.75 4.35 4.62 1t2mA15 LEU 32 HB2 0.02 -0.00 -0.09 -0.04 1.64 1.52 1t2mA15 LEU 32 HB3 0.02 0.11 -0.17 -0.04 1.64 1.56 1t2mA15 LEU 32 HG 0.05 -0.01 -0.34 -0.04 1.64 1.30 1t2mA15 LEU 32 HD13 0.04 0.01 -0.19 -0.04 0.93 0.75 1t2mA15 LEU 32 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1t2mA15 GLY 33 H 0.07 0.45 0.15 -0.55 8.43 8.54 1t2mA15 GLY 33 HA2 -0.09 0.27 1.05 -0.51 4.01 4.74 1t2mA15 GLY 33 HA3 -0.20 0.02 0.32 -0.51 4.01 3.64 1t2mA15 ILE 34 H -0.19 0.44 0.30 -0.55 8.25 8.24 1t2mA15 ILE 34 HA -0.01 0.37 1.00 -0.75 4.18 4.78 1t2mA15 ILE 34 HB -0.08 -0.04 0.06 -0.04 1.89 1.79 1t2mA15 ILE 34 HG12 -0.05 0.10 0.01 -0.04 1.49 1.50 1t2mA15 ILE 34 HG13 -0.02 -0.07 -0.06 -0.04 1.21 1.01 1t2mA15 ILE 34 HG23 -0.00 -0.03 0.01 -0.04 0.93 0.87 1t2mA15 ILE 34 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 1t2mA15 TYR 35 H 0.17 0.20 0.27 -0.55 8.29 8.39 1t2mA15 TYR 35 HA 0.00 0.21 1.01 -0.75 4.56 5.03 1t2mA15 TYR 35 HB2 0.00 -0.12 -0.02 -0.04 3.06 2.88 1t2mA15 TYR 35 HB3 0.00 0.16 0.11 -0.04 2.98 3.20 1t2mA15 TYR 35 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 1t2mA15 TYR 35 HE2 0.00 0.15 -0.12 -0.04 6.85 6.84 1t2mA15 VAL 36 H 0.14 0.81 0.24 -0.55 8.24 8.88 1t2mA15 VAL 36 HA 0.05 0.24 1.08 -0.75 4.13 4.74 1t2mA15 VAL 36 HB 0.04 -0.15 0.20 -0.04 2.12 2.17 1t2mA15 VAL 36 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 1t2mA15 VAL 36 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 1t2mA15 LYS 37 H 0.04 0.46 0.14 -0.55 8.42 8.51 1t2mA15 LYS 37 HA 0.02 0.08 0.52 -0.75 4.32 4.19 1t2mA15 LYS 37 HB2 0.02 0.01 -0.11 -0.04 1.87 1.75 1t2mA15 LYS 37 HB3 0.01 0.01 -0.08 -0.04 1.79 1.69 1t2mA15 LYS 37 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1t2mA15 LYS 37 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.28 1t2mA15 LYS 37 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 1t2mA15 LYS 37 HD3 0.02 0.13 -0.24 -0.04 1.68 1.54 1t2mA15 LYS 37 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1t2mA15 LYS 37 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1t2mA15 SER 38 H 0.02 0.41 0.18 -0.55 8.46 8.52 1t2mA15 SER 38 HA 0.01 0.04 0.38 -0.75 4.49 4.17 1t2mA15 SER 38 HB2 0.01 0.11 -0.40 -0.04 3.95 3.63 1t2mA15 SER 38 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.71 1t2mA15 VAL 39 H 0.01 0.24 0.12 -0.55 8.24 8.07 1t2mA15 VAL 39 HA 0.01 0.09 1.07 -0.75 4.13 4.54 1t2mA15 VAL 39 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1t2mA15 VAL 39 HG13 0.00 0.05 -0.08 -0.04 0.97 0.91 1t2mA15 VAL 39 HG23 0.01 -0.03 -0.40 -0.04 0.95 0.49 1t2mA15 VAL 40 H 0.01 0.55 0.27 -0.55 8.24 8.51 1t2mA15 VAL 40 HA 0.00 0.07 0.60 -0.75 4.13 4.06 1t2mA15 VAL 40 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 1t2mA15 VAL 40 HG13 0.00 0.06 0.03 -0.04 0.97 1.02 1t2mA15 VAL 40 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 1t2mA15 LYS 41 H 0.00 0.12 0.19 -0.55 8.42 8.18 1t2mA15 LYS 41 HA 0.00 0.06 0.45 -0.75 4.32 4.08 1t2mA15 LYS 41 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1t2mA15 LYS 41 HB3 0.00 0.00 0.11 -0.04 1.79 1.87 1t2mA15 LYS 41 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1t2mA15 LYS 41 HG3 0.00 0.03 -0.15 -0.04 1.46 1.30 1t2mA15 LYS 41 HD2 0.00 -0.15 0.06 -0.04 1.69 1.56 1t2mA15 LYS 41 HD3 0.00 0.04 0.03 -0.04 1.68 1.70 1t2mA15 LYS 41 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 1t2mA15 LYS 41 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1t2mA15 GLY 42 H 0.00 0.18 0.10 -0.55 8.43 8.17 1t2mA15 GLY 42 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 1t2mA15 GLY 42 HA3 0.00 0.19 0.71 -0.51 4.01 4.41 1t2mA15 GLY 43 H 0.00 0.33 -0.52 -0.55 8.43 7.70 1t2mA15 GLY 43 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 1t2mA15 GLY 43 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1t2mA15 ALA 44 H 0.00 0.20 0.21 -0.55 8.40 8.27 1t2mA15 ALA 44 HA 0.00 0.17 0.43 -0.75 4.34 4.19 1t2mA15 ALA 44 HB3 0.00 -0.01 0.18 -0.04 1.41 1.53 1t2mA15 ALA 45 H 0.00 0.04 -0.29 -0.55 8.40 7.61 1t2mA15 ALA 45 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1t2mA15 ALA 45 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1t2mA15 ASP 46 H 0.00 0.06 -0.24 -0.55 8.40 7.68 1t2mA15 ASP 46 HA 0.00 0.07 0.32 -0.75 4.63 4.27 1t2mA15 ASP 46 HB2 0.00 0.09 0.05 -0.04 2.71 2.81 1t2mA15 ASP 46 HB3 0.00 -0.05 -0.04 -0.04 2.70 2.57 1t2mA15 VAL 47 H 0.00 0.40 -0.32 -0.55 8.24 7.77 1t2mA15 VAL 47 HA 0.00 0.07 0.42 -0.75 4.13 3.87 1t2mA15 VAL 47 HB 0.00 0.04 0.02 -0.04 2.12 2.15 1t2mA15 VAL 47 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.91 1t2mA15 VAL 47 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1t2mA15 ASP 48 H 0.00 0.24 -0.28 -0.55 8.40 7.81 1t2mA15 ASP 48 HA 0.00 0.03 0.43 -0.75 4.63 4.34 1t2mA15 ASP 48 HB2 0.00 0.18 0.28 -0.04 2.71 3.14 1t2mA15 ASP 48 HB3 0.00 -0.22 0.15 -0.04 2.70 2.60 1t2mA15 GLY 49 H 0.00 0.38 -0.02 -0.55 8.43 8.24 1t2mA15 GLY 49 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 1t2mA15 GLY 49 HA3 0.00 0.15 0.55 -0.51 4.01 4.20 1t2mA15 ARG 50 H 0.00 -0.04 0.01 -0.55 8.46 7.88 1t2mA15 ARG 50 HA 0.00 0.23 0.77 -0.75 4.34 4.59 1t2mA15 ARG 50 HB2 0.00 -0.10 0.06 -0.04 1.90 1.82 1t2mA15 ARG 50 HB3 -0.00 -0.02 -0.07 -0.04 1.80 1.67 1t2mA15 ARG 50 HG2 0.00 0.12 -0.19 -0.04 1.67 1.55 1t2mA15 ARG 50 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1t2mA15 ARG 50 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 1t2mA15 ARG 50 HD3 -0.00 0.05 0.02 -0.04 3.22 3.25 1t2mA15 LEU 51 H 0.00 -0.05 0.08 -0.55 8.37 7.86 1t2mA15 LEU 51 HA 0.00 0.25 0.78 -0.75 4.35 4.64 1t2mA15 LEU 51 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 1t2mA15 LEU 51 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1t2mA15 LEU 51 HG 0.00 -0.00 -0.18 -0.04 1.64 1.42 1t2mA15 LEU 51 HD13 0.00 0.00 -0.16 -0.04 0.93 0.74 1t2mA15 LEU 51 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 1t2mA15 ALA 52 H 0.01 0.22 0.09 -0.55 8.40 8.18 1t2mA15 ALA 52 HA 0.01 0.08 0.52 -0.75 4.34 4.19 1t2mA15 ALA 52 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 1t2mA15 ALA 53 H 0.01 0.11 0.09 -0.55 8.40 8.07 1t2mA15 ALA 53 HA 0.02 -0.03 0.24 -0.75 4.34 3.81 1t2mA15 ALA 53 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1t2mA15 GLY 54 H 0.03 0.40 0.17 -0.55 8.43 8.48 1t2mA15 GLY 54 HA2 0.03 0.01 0.43 -0.51 4.01 3.97 1t2mA15 GLY 54 HA3 0.02 0.03 0.53 -0.51 4.01 4.08 1t2mA15 ASP 55 H 0.06 0.14 0.22 -0.55 8.40 8.27 1t2mA15 ASP 55 HA 0.05 0.29 0.98 -0.75 4.63 5.21 1t2mA15 ASP 55 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1t2mA15 ASP 55 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1t2mA15 GLN 56 H 0.02 0.35 0.35 -0.55 8.47 8.65 1t2mA15 GLN 56 HA -0.10 0.17 1.01 -0.75 4.36 4.69 1t2mA15 GLN 56 HB2 0.06 0.02 -0.06 -0.04 2.15 2.13 1t2mA15 GLN 56 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.87 1t2mA15 GLN 56 HG2 -0.68 0.04 0.02 -0.04 2.40 1.74 1t2mA15 GLN 56 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 1t2mA15 GLN 56 HE21 -0.43 -0.00 -0.06 -0.04 6.97 6.43 1t2mA15 GLN 56 HE22 -0.15 -0.02 -0.22 -0.04 7.69 7.25 1t2mA15 LEU 57 H -0.32 0.39 0.27 -0.55 8.37 8.16 1t2mA15 LEU 57 HA -0.07 0.23 0.84 -0.75 4.35 4.59 1t2mA15 LEU 57 HB2 -0.08 -0.03 -0.31 -0.04 1.64 1.17 1t2mA15 LEU 57 HB3 -0.10 -0.08 -0.03 -0.04 1.64 1.40 1t2mA15 LEU 57 HG -0.03 -0.06 -0.20 -0.04 1.64 1.31 1t2mA15 LEU 57 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.63 1t2mA15 LEU 57 HD23 -0.03 0.04 -0.31 -0.04 0.89 0.55 1t2mA15 LEU 58 H -0.06 0.43 0.23 -0.55 8.37 8.42 1t2mA15 LEU 58 HA -0.08 0.17 0.93 -0.75 4.35 4.61 1t2mA15 LEU 58 HB2 -0.04 0.07 0.11 -0.04 1.64 1.74 1t2mA15 LEU 58 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.55 1t2mA15 LEU 58 HG -0.06 -0.00 -0.11 -0.04 1.64 1.43 1t2mA15 LEU 58 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 1t2mA15 LEU 58 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1t2mA15 SER 59 H -0.03 0.12 0.26 -0.55 8.46 8.26 1t2mA15 SER 59 HA -0.02 0.23 1.09 -0.75 4.49 5.03 1t2mA15 SER 59 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 1t2mA15 SER 59 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.86 1t2mA15 VAL 60 H -0.02 0.52 0.26 -0.55 8.24 8.46 1t2mA15 VAL 60 HA -0.01 0.19 0.99 -0.75 4.13 4.54 1t2mA15 VAL 60 HB -0.01 0.04 -0.02 -0.04 2.12 2.08 1t2mA15 VAL 60 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 1t2mA15 VAL 60 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 1t2mA15 ASP 61 H -0.01 0.44 0.16 -0.55 8.40 8.44 1t2mA15 ASP 61 HA -0.01 -0.15 0.43 -0.75 4.63 4.15 1t2mA15 ASP 61 HB2 -0.01 -0.01 -0.13 -0.04 2.71 2.52 1t2mA15 ASP 61 HB3 -0.01 0.17 0.14 -0.04 2.70 2.95 1t2mA15 GLY 62 H -0.01 0.14 -0.23 -0.55 8.43 7.78 1t2mA15 GLY 62 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.67 1t2mA15 GLY 62 HA3 -0.01 0.09 0.42 -0.51 4.01 4.00 1t2mA15 ARG 63 H -0.01 0.13 -0.34 -0.55 8.46 7.69 1t2mA15 ARG 63 HA -0.01 0.18 0.92 -0.75 4.34 4.68 1t2mA15 ARG 63 HB2 -0.01 0.21 0.07 -0.04 1.90 2.13 1t2mA15 ARG 63 HB3 -0.01 -0.04 -0.06 -0.04 1.80 1.65 1t2mA15 ARG 63 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.55 1t2mA15 ARG 63 HG3 -0.01 0.10 -0.26 -0.04 1.67 1.46 1t2mA15 ARG 63 HD2 -0.01 0.25 -0.04 -0.04 3.22 3.38 1t2mA15 ARG 63 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1t2mA15 SER 64 H -0.01 0.21 0.12 -0.55 8.46 8.23 1t2mA15 SER 64 HA -0.01 0.09 0.71 -0.75 4.49 4.53 1t2mA15 SER 64 HB2 -0.01 0.02 0.19 -0.04 3.95 4.11 1t2mA15 SER 64 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 1t2mA15 LEU 65 H -0.02 0.38 0.18 -0.55 8.37 8.36 1t2mA15 LEU 65 HA -0.01 0.15 0.92 -0.75 4.35 4.65 1t2mA15 LEU 65 HB2 -0.02 -0.06 0.08 -0.04 1.64 1.60 1t2mA15 LEU 65 HB3 -0.01 0.03 -0.10 -0.04 1.64 1.51 1t2mA15 LEU 65 HG -0.03 0.34 0.24 -0.04 1.64 2.15 1t2mA15 LEU 65 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1t2mA15 LEU 65 HD23 -0.02 -0.04 -0.11 -0.04 0.89 0.69 1t2mA15 VAL 66 H -0.01 0.22 -0.12 -0.55 8.24 7.78 1t2mA15 VAL 66 HA -0.02 0.42 1.06 -0.75 4.13 4.84 1t2mA15 VAL 66 HB -0.01 -0.00 0.16 -0.04 2.12 2.23 1t2mA15 VAL 66 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.82 1t2mA15 VAL 66 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 1t2mA15 GLY 67 H -0.00 0.75 0.20 -0.55 8.43 8.83 1t2mA15 GLY 67 HA2 0.01 -0.09 0.39 -0.51 4.01 3.81 1t2mA15 GLY 67 HA3 0.00 0.22 0.85 -0.51 4.01 4.57 1t2mA15 LEU 68 H -0.00 0.05 -0.15 -0.55 8.37 7.72 1t2mA15 LEU 68 HA 0.00 0.09 0.41 -0.75 4.35 4.09 1t2mA15 LEU 68 HB2 0.00 -0.11 0.12 -0.04 1.64 1.61 1t2mA15 LEU 68 HB3 -0.00 0.05 0.05 -0.04 1.64 1.70 1t2mA15 LEU 68 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 1t2mA15 LEU 68 HD13 -0.00 -0.03 -0.27 -0.04 0.93 0.59 1t2mA15 LEU 68 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1t2mA15 SER 69 H 0.01 0.05 0.16 -0.55 8.46 8.13 1t2mA15 SER 69 HA 0.02 0.32 0.65 -0.75 4.49 4.72 1t2mA15 SER 69 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 1t2mA15 SER 69 HB3 0.01 -0.12 0.16 -0.04 3.93 3.94 1t2mA15 GLN 70 H 0.02 0.27 0.17 -0.55 8.47 8.38 1t2mA15 GLN 70 HA 0.02 0.12 0.29 -0.75 4.36 4.02 1t2mA15 GLN 70 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1t2mA15 GLN 70 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 1t2mA15 GLN 70 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 1t2mA15 GLN 70 HG3 0.03 0.04 -0.22 -0.04 2.39 2.20 1t2mA15 GLN 70 HE21 0.02 -0.09 -0.11 -0.04 6.97 6.75 1t2mA15 GLN 70 HE22 0.02 0.08 0.07 -0.04 7.69 7.82 1t2mA15 GLU 71 H 0.01 0.05 -0.38 -0.55 8.60 7.74 1t2mA15 GLU 71 HA 0.01 0.11 0.38 -0.75 4.29 4.03 1t2mA15 GLU 71 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 1t2mA15 GLU 71 HB3 0.00 0.09 -0.04 -0.04 1.99 1.99 1t2mA15 GLU 71 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 1t2mA15 GLU 71 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1t2mA15 ARG 72 H 0.00 0.11 -0.18 -0.55 8.46 7.84 1t2mA15 ARG 72 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1t2mA15 ARG 72 HB2 0.00 -0.04 0.13 -0.04 1.90 1.96 1t2mA15 ARG 72 HB3 -0.00 0.07 -0.09 -0.04 1.80 1.74 1t2mA15 ARG 72 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 1t2mA15 ARG 72 HG3 -0.00 0.07 0.02 -0.04 1.67 1.71 1t2mA15 ARG 72 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 1t2mA15 ARG 72 HD3 0.00 -0.13 0.04 -0.04 3.22 3.09 1t2mA15 ALA 73 H 0.00 0.38 -0.19 -0.55 8.40 8.05 1t2mA15 ALA 73 HA -0.01 0.08 0.31 -0.75 4.34 3.97 1t2mA15 ALA 73 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 1t2mA15 ALA 74 H 0.00 0.61 -0.09 -0.55 8.40 8.37 1t2mA15 ALA 74 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1t2mA15 ALA 74 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1t2mA15 GLU 75 H 0.00 0.52 -0.25 -0.55 8.60 8.33 1t2mA15 GLU 75 HA 0.00 -0.00 0.43 -0.75 4.29 3.96 1t2mA15 GLU 75 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 1t2mA15 GLU 75 HB3 0.00 0.05 0.13 -0.04 1.99 2.12 1t2mA15 GLU 75 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.22 1t2mA15 GLU 75 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1t2mA15 LEU 76 H -0.00 0.50 -0.31 -0.55 8.37 8.01 1t2mA15 LEU 76 HA -0.00 0.04 0.39 -0.75 4.35 4.02 1t2mA15 LEU 76 HB2 -0.00 0.11 0.16 -0.04 1.64 1.86 1t2mA15 LEU 76 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.47 1t2mA15 LEU 76 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1t2mA15 LEU 76 HD13 -0.01 -0.06 -0.20 -0.04 0.93 0.62 1t2mA15 LEU 76 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1t2mA15 MET 77 H -0.00 0.35 -0.39 -0.55 8.47 7.88 1t2mA15 MET 77 HA -0.00 0.03 0.38 -0.75 4.52 4.16 1t2mA15 MET 77 HB2 -0.00 0.13 0.09 -0.04 2.15 2.32 1t2mA15 MET 77 HB3 -0.00 -0.10 -0.03 -0.04 2.03 1.86 1t2mA15 MET 77 HG2 -0.01 -0.05 -0.10 -0.04 2.63 2.44 1t2mA15 MET 77 HG3 -0.00 0.13 -0.05 -0.04 2.56 2.60 1t2mA15 MET 77 HE3 -0.01 -0.02 -0.18 -0.04 2.10 1.86 1t2mA15 THR 78 H -0.00 0.36 -0.15 -0.55 8.28 7.95 1t2mA15 THR 78 HA -0.00 0.01 0.44 -0.75 4.39 4.09 1t2mA15 THR 78 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1t2mA15 THR 78 HG23 0.00 0.01 0.07 -0.04 1.22 1.25 1t2mA15 ARG 79 H -0.00 0.31 -0.43 -0.55 8.46 7.79 1t2mA15 ARG 79 HA -0.00 0.09 0.61 -0.75 4.34 4.29 1t2mA15 ARG 79 HB2 -0.00 -0.07 0.15 -0.04 1.90 1.94 1t2mA15 ARG 79 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.78 1t2mA15 ARG 79 HG2 -0.00 0.11 0.06 -0.04 1.67 1.80 1t2mA15 ARG 79 HG3 -0.00 0.28 0.05 -0.04 1.67 1.95 1t2mA15 ARG 79 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.17 1t2mA15 ARG 79 HD3 -0.00 -0.02 0.10 -0.04 3.22 3.26 1t2mA15 THR 80 H -0.00 0.36 -0.57 -0.55 8.28 7.52 1t2mA15 THR 80 HA -0.00 0.14 0.89 -0.75 4.39 4.66 1t2mA15 THR 80 HB -0.00 -0.12 0.10 -0.04 4.32 4.26 1t2mA15 THR 80 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1t2mA15 SER 81 H -0.00 0.10 0.12 -0.55 8.46 8.13 1t2mA15 SER 81 HA -0.00 0.17 0.62 -0.75 4.49 4.53 1t2mA15 SER 81 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 1t2mA15 SER 81 HB3 -0.00 -0.09 0.14 -0.04 3.93 3.94 1t2mA15 SER 82 H -0.00 0.11 0.15 -0.55 8.46 8.17 1t2mA15 SER 82 HA -0.00 0.10 0.40 -0.75 4.49 4.23 1t2mA15 SER 82 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 1t2mA15 SER 82 HB3 -0.00 0.05 0.13 -0.04 3.93 4.08 1t2mA15 VAL 83 H -0.00 0.01 -0.13 -0.55 8.24 7.57 1t2mA15 VAL 83 HA -0.00 0.31 0.94 -0.75 4.13 4.63 1t2mA15 VAL 83 HB -0.00 -0.05 0.02 -0.04 2.12 2.05 1t2mA15 VAL 83 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1t2mA15 VAL 83 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 1t2mA15 VAL 84 H -0.00 0.77 0.31 -0.55 8.24 8.77 1t2mA15 VAL 84 HA -0.00 0.14 0.93 -0.75 4.13 4.44 1t2mA15 VAL 84 HB -0.00 -0.12 0.03 -0.04 2.12 1.98 1t2mA15 VAL 84 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 1t2mA15 VAL 84 HG23 -0.00 0.07 -0.33 -0.04 0.95 0.65 1t2mA15 THR 85 H -0.01 0.16 0.16 -0.55 8.28 8.04 1t2mA15 THR 85 HA -0.01 0.38 1.02 -0.75 4.39 5.03 1t2mA15 THR 85 HB -0.01 -0.03 0.03 -0.04 4.32 4.28 1t2mA15 THR 85 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.07 1t2mA15 LEU 86 H -0.01 0.67 0.28 -0.55 8.37 8.77 1t2mA15 LEU 86 HA -0.01 0.25 1.14 -0.75 4.35 4.97 1t2mA15 LEU 86 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1t2mA15 LEU 86 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.56 1t2mA15 LEU 86 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1t2mA15 LEU 86 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1t2mA15 LEU 86 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1t2mA15 GLU 87 H -0.02 0.43 0.25 -0.55 8.60 8.71 1t2mA15 GLU 87 HA -0.01 0.13 0.96 -0.75 4.29 4.62 1t2mA15 GLU 87 HB2 -0.02 0.09 -0.10 -0.04 2.09 2.02 1t2mA15 GLU 87 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1t2mA15 GLU 87 HG2 -0.02 0.05 0.13 -0.04 2.34 2.47 1t2mA15 GLU 87 HG3 -0.03 -0.18 0.40 -0.04 2.34 2.50 1t2mA15 VAL 88 H -0.01 0.29 0.40 -0.55 8.24 8.36 1t2mA15 VAL 88 HA -0.03 0.35 0.91 -0.75 4.13 4.60 1t2mA15 VAL 88 HB -0.01 -0.03 0.19 -0.04 2.12 2.23 1t2mA15 VAL 88 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1t2mA15 VAL 88 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 1t2mA15 ALA 89 H -0.01 0.30 0.32 -0.55 8.40 8.46 1t2mA15 ALA 89 HA -0.00 0.36 1.04 -0.75 4.34 4.99 1t2mA15 ALA 89 HB3 -0.01 -0.03 -0.16 -0.04 1.41 1.18 1t2mA15 LYS 90 H 0.01 0.73 0.32 -0.55 8.42 8.92 1t2mA15 LYS 90 HA 0.02 0.13 0.87 -0.75 4.32 4.58 1t2mA15 LYS 90 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1t2mA15 LYS 90 HB3 0.01 -0.03 0.16 -0.04 1.79 1.88 1t2mA15 LYS 90 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 1t2mA15 LYS 90 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 1t2mA15 LYS 90 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1t2mA15 LYS 90 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1t2mA15 LYS 90 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1t2mA15 LYS 90 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 1t2mA15 GLN 91 H 0.02 0.35 0.28 -0.55 8.47 8.57 1t2mA15 GLN 91 HA 0.02 0.11 0.49 -0.75 4.36 4.22 1t2mA15 GLN 91 HB2 0.02 -0.08 0.12 -0.04 2.15 2.18 1t2mA15 GLN 91 HB3 0.03 0.05 -0.28 -0.04 2.02 1.77 1t2mA15 GLN 91 HG2 0.04 0.10 -0.31 -0.04 2.40 2.19 1t2mA15 GLN 91 HG3 0.05 -0.04 -0.15 -0.04 2.39 2.22 1t2mA15 GLN 91 HE21 0.07 0.20 -0.11 -0.04 6.97 7.09 1t2mA15 GLN 91 HE22 0.07 -0.16 0.01 -0.04 7.69 7.57 1t2mA15 GLY 92 H 0.02 0.16 0.08 -0.55 8.43 8.14 1t2mA15 GLY 92 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 1t2mA15 GLY 92 HA3 0.01 0.14 0.43 -0.51 4.01 4.08 1t2mA15 ALA 93 H 0.00 0.15 0.05 -0.55 8.40 8.05 1t2mA15 ALA 93 HA -0.00 0.13 0.31 -0.75 4.34 4.03 1t2mA15 ALA 93 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45