============================================================================= 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 5.212 6.116 4.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t2mA2 MET 1 HA 0.00 -0.04 0.20 -0.75 4.52 3.93 1t2mA2 MET 1 HB2 0.00 -0.07 0.11 -0.04 2.15 2.15 1t2mA2 MET 1 HB3 0.00 0.00 -0.04 -0.04 2.03 1.95 1t2mA2 MET 1 HG2 0.00 0.00 0.02 -0.04 2.63 2.62 1t2mA2 MET 1 HG3 0.00 0.00 0.04 -0.04 2.56 2.57 1t2mA2 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1t2mA2 LYS 2 H 0.00 0.14 0.09 -0.55 8.42 8.09 1t2mA2 LYS 2 HA 0.00 0.10 0.79 -0.75 4.32 4.46 1t2mA2 LYS 2 HB2 0.00 -0.04 0.16 -0.04 1.87 1.96 1t2mA2 LYS 2 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1t2mA2 LYS 2 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1t2mA2 LYS 2 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 1t2mA2 LYS 2 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1t2mA2 LYS 2 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1t2mA2 LYS 2 HE2 0.00 0.06 0.09 -0.04 2.99 3.10 1t2mA2 LYS 2 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1t2mA2 GLU 3 H 0.00 0.18 0.19 -0.55 8.60 8.42 1t2mA2 GLU 3 HA 0.01 0.19 0.82 -0.75 4.29 4.56 1t2mA2 GLU 3 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1t2mA2 GLU 3 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1t2mA2 GLU 3 HG2 0.00 0.08 -0.26 -0.04 2.34 2.12 1t2mA2 GLU 3 HG3 -0.00 0.07 -0.11 -0.04 2.34 2.26 1t2mA2 PRO 4 HA 0.01 0.11 0.34 -0.51 4.44 4.39 1t2mA2 PRO 4 HB2 0.02 -0.07 0.04 -0.04 2.28 2.22 1t2mA2 PRO 4 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1t2mA2 PRO 4 HG2 0.01 -0.01 -0.17 -0.04 2.03 1.82 1t2mA2 PRO 4 HG3 0.03 0.04 -0.03 -0.04 2.03 2.03 1t2mA2 PRO 4 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 1t2mA2 PRO 4 HD3 0.02 0.22 0.14 -0.04 3.65 3.98 1t2mA2 GLU 5 H 0.01 0.13 0.07 -0.55 8.60 8.26 1t2mA2 GLU 5 HA 0.00 0.15 0.49 -0.75 4.29 4.18 1t2mA2 GLU 5 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1t2mA2 GLU 5 HB3 0.01 -0.07 0.25 -0.04 1.99 2.14 1t2mA2 GLU 5 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 1t2mA2 GLU 5 HG3 0.00 0.08 -0.11 -0.04 2.34 2.27 1t2mA2 ILE 6 H 0.00 0.45 0.24 -0.55 8.25 8.39 1t2mA2 ILE 6 HA -0.00 0.27 0.67 -0.75 4.18 4.36 1t2mA2 ILE 6 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 1t2mA2 ILE 6 HG12 -0.00 0.35 -0.19 -0.04 1.49 1.61 1t2mA2 ILE 6 HG13 -0.01 -0.03 -0.13 -0.04 1.21 1.00 1t2mA2 ILE 6 HG23 -0.02 -0.02 -0.29 -0.04 0.93 0.56 1t2mA2 ILE 6 HD13 -0.01 -0.04 -0.40 -0.04 0.88 0.39 1t2mA2 ILE 7 H -0.00 0.94 0.36 -0.55 8.25 8.99 1t2mA2 ILE 7 HA -0.00 0.11 0.88 -0.75 4.18 4.42 1t2mA2 ILE 7 HB -0.00 0.03 0.01 -0.04 1.89 1.89 1t2mA2 ILE 7 HG12 0.00 0.00 -0.04 -0.04 1.49 1.41 1t2mA2 ILE 7 HG13 -0.00 -0.01 0.16 -0.04 1.21 1.32 1t2mA2 ILE 7 HG23 0.00 -0.02 -0.30 -0.04 0.93 0.57 1t2mA2 ILE 7 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 1t2mA2 THR 8 H -0.00 0.16 0.13 -0.55 8.28 8.02 1t2mA2 THR 8 HA -0.01 0.32 0.55 -0.75 4.39 4.50 1t2mA2 THR 8 HB -0.01 -0.02 -0.18 -0.04 4.32 4.07 1t2mA2 THR 8 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 1t2mA2 VAL 9 H -0.01 0.29 0.19 -0.55 8.24 8.16 1t2mA2 VAL 9 HA -0.00 0.18 0.97 -0.75 4.13 4.53 1t2mA2 VAL 9 HB -0.00 0.03 -0.02 -0.04 2.12 2.08 1t2mA2 VAL 9 HG13 -0.00 0.05 -0.12 -0.04 0.97 0.86 1t2mA2 VAL 9 HG23 -0.00 0.02 0.12 -0.04 0.95 1.04 1t2mA2 THR 10 H -0.00 0.19 0.12 -0.55 8.28 8.04 1t2mA2 THR 10 HA -0.00 0.23 0.71 -0.75 4.39 4.57 1t2mA2 THR 10 HB -0.00 0.02 0.10 -0.04 4.32 4.40 1t2mA2 THR 10 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1t2mA2 LEU 11 H -0.00 0.72 0.46 -0.55 8.37 9.00 1t2mA2 LEU 11 HA -0.00 0.14 0.83 -0.75 4.35 4.57 1t2mA2 LEU 11 HB2 -0.00 0.03 -0.14 -0.04 1.64 1.48 1t2mA2 LEU 11 HB3 -0.00 0.00 -0.09 -0.04 1.64 1.51 1t2mA2 LEU 11 HG -0.00 0.13 0.02 -0.04 1.64 1.75 1t2mA2 LEU 11 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 1t2mA2 LEU 11 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 1t2mA2 LYS 12 H -0.00 0.13 0.14 -0.55 8.42 8.14 1t2mA2 LYS 12 HA -0.00 0.46 1.00 -0.75 4.32 5.02 1t2mA2 LYS 12 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.80 1t2mA2 LYS 12 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1t2mA2 LYS 12 HG2 -0.00 -0.02 -0.21 -0.04 1.46 1.19 1t2mA2 LYS 12 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.29 1t2mA2 LYS 12 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1t2mA2 LYS 12 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 1t2mA2 LYS 12 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1t2mA2 LYS 12 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.93 1t2mA2 LYS 13 H -0.00 0.34 0.23 -0.55 8.42 8.44 1t2mA2 LYS 13 HA -0.00 0.05 0.87 -0.75 4.32 4.49 1t2mA2 LYS 13 HB2 -0.00 0.09 0.17 -0.04 1.87 2.09 1t2mA2 LYS 13 HB3 -0.00 -0.08 -0.04 -0.04 1.79 1.62 1t2mA2 LYS 13 HG2 -0.00 -0.11 -0.11 -0.04 1.46 1.20 1t2mA2 LYS 13 HG3 -0.00 0.12 -0.12 -0.04 1.46 1.42 1t2mA2 LYS 13 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1t2mA2 LYS 13 HD3 -0.00 -0.12 -0.04 -0.04 1.68 1.47 1t2mA2 LYS 13 HE2 -0.00 0.07 -0.12 -0.04 2.99 2.91 1t2mA2 LYS 13 HE3 -0.00 0.10 -0.09 -0.04 2.99 2.96 1t2mA2 GLN 14 H 0.00 0.08 0.21 -0.55 8.47 8.22 1t2mA2 GLN 14 HA -0.00 0.24 0.91 -0.75 4.36 4.76 1t2mA2 GLN 14 HB2 0.00 0.05 0.01 -0.04 2.15 2.16 1t2mA2 GLN 14 HB3 0.00 0.03 -0.02 -0.04 2.02 1.98 1t2mA2 GLN 14 HG2 0.00 -0.23 0.17 -0.04 2.40 2.29 1t2mA2 GLN 14 HG3 0.00 0.10 -0.04 -0.04 2.39 2.41 1t2mA2 GLN 14 HE21 -0.00 -0.16 -0.25 -0.04 6.97 6.52 1t2mA2 GLN 14 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1t2mA2 ASN 15 H 0.00 0.00 0.17 -0.55 8.53 8.16 1t2mA2 ASN 15 HA 0.00 0.18 0.56 -0.75 4.76 4.75 1t2mA2 ASN 15 HB2 0.00 -0.00 0.19 -0.04 2.88 3.03 1t2mA2 ASN 15 HB3 0.00 0.11 -0.07 -0.04 2.79 2.79 1t2mA2 ASN 15 HD21 0.00 0.02 -0.14 -0.04 7.03 6.86 1t2mA2 ASN 15 HD22 0.00 0.17 -0.02 -0.04 7.74 7.85 1t2mA2 GLY 16 H 0.00 0.02 0.06 -0.55 8.43 7.96 1t2mA2 GLY 16 HA2 0.00 0.11 0.31 -0.51 4.01 3.92 1t2mA2 GLY 16 HA3 0.00 0.26 0.82 -0.51 4.01 4.58 1t2mA2 MET 17 H 0.00 0.26 0.08 -0.55 8.47 8.27 1t2mA2 MET 17 HA 0.00 0.02 0.99 -0.75 4.52 4.78 1t2mA2 MET 17 HB2 0.00 0.07 0.17 -0.04 2.15 2.35 1t2mA2 MET 17 HB3 0.00 -0.01 0.03 -0.04 2.03 2.01 1t2mA2 MET 17 HG2 -0.00 -0.10 -0.35 -0.04 2.63 2.14 1t2mA2 MET 17 HG3 -0.00 0.18 -0.06 -0.04 2.56 2.64 1t2mA2 MET 17 HE3 -0.00 0.03 -0.07 -0.04 2.10 2.02 1t2mA2 GLY 18 H 0.00 0.04 0.02 -0.55 8.43 7.95 1t2mA2 GLY 18 HA2 0.00 0.18 0.54 -0.51 4.01 4.22 1t2mA2 GLY 18 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 1t2mA2 LEU 19 H 0.00 0.60 0.01 -0.55 8.37 8.44 1t2mA2 LEU 19 HA 0.01 0.10 0.91 -0.75 4.35 4.61 1t2mA2 LEU 19 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 1t2mA2 LEU 19 HB3 0.01 0.06 -0.09 -0.04 1.64 1.58 1t2mA2 LEU 19 HG 0.00 0.13 -0.32 -0.04 1.64 1.42 1t2mA2 LEU 19 HD13 0.00 -0.07 -0.32 -0.04 0.93 0.50 1t2mA2 LEU 19 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1t2mA2 SER 20 H 0.01 0.43 0.15 -0.55 8.46 8.50 1t2mA2 SER 20 HA 0.01 0.10 0.73 -0.75 4.49 4.58 1t2mA2 SER 20 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 1t2mA2 SER 20 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 1t2mA2 ILE 21 H 0.01 0.21 0.23 -0.55 8.25 8.15 1t2mA2 ILE 21 HA 0.03 0.20 0.70 -0.75 4.18 4.36 1t2mA2 ILE 21 HB 0.02 -0.08 0.13 -0.04 1.89 1.92 1t2mA2 ILE 21 HG12 0.01 0.07 0.07 -0.04 1.49 1.60 1t2mA2 ILE 21 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.13 1t2mA2 ILE 21 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1t2mA2 ILE 21 HD13 0.01 0.02 -0.06 -0.04 0.88 0.80 1t2mA2 VAL 22 H 0.06 0.26 0.35 -0.55 8.24 8.36 1t2mA2 VAL 22 HA 0.05 0.04 0.63 -0.75 4.13 4.09 1t2mA2 VAL 22 HB 0.05 0.12 -0.11 -0.04 2.12 2.14 1t2mA2 VAL 22 HG13 0.12 -0.02 -0.13 -0.04 0.97 0.89 1t2mA2 VAL 22 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 1t2mA2 ALA 23 H 0.06 0.12 0.18 -0.55 8.40 8.22 1t2mA2 ALA 23 HA 0.12 0.45 0.97 -0.75 4.34 5.13 1t2mA2 ALA 23 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1t2mA2 ALA 24 H 0.31 0.65 0.27 -0.55 8.40 9.09 1t2mA2 ALA 24 HA 0.06 0.08 0.58 -0.75 4.34 4.31 1t2mA2 ALA 24 HB3 -0.09 0.02 -0.03 -0.04 1.41 1.28 1t2mA2 LYS 25 H 0.01 0.11 0.18 -0.55 8.42 8.16 1t2mA2 LYS 25 HA 0.11 0.18 0.91 -0.75 4.32 4.77 1t2mA2 LYS 25 HB2 0.02 -0.08 0.14 -0.04 1.87 1.90 1t2mA2 LYS 25 HB3 0.02 0.09 0.07 -0.04 1.79 1.93 1t2mA2 LYS 25 HG2 0.04 0.09 0.12 -0.04 1.46 1.67 1t2mA2 LYS 25 HG3 0.04 0.07 0.04 -0.04 1.46 1.58 1t2mA2 LYS 25 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1t2mA2 LYS 25 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1t2mA2 LYS 25 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 1t2mA2 LYS 25 HE3 0.02 0.06 -0.07 -0.04 2.99 2.95 1t2mA2 GLY 26 H 0.08 0.26 0.12 -0.55 8.43 8.34 1t2mA2 GLY 26 HA2 0.02 0.16 0.67 -0.51 4.01 4.35 1t2mA2 GLY 26 HA3 0.12 -0.01 0.33 -0.51 4.01 3.94 1t2mA2 ALA 27 H 0.05 0.17 0.15 -0.55 8.40 8.23 1t2mA2 ALA 27 HA 0.02 0.22 1.01 -0.75 4.34 4.84 1t2mA2 ALA 27 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1t2mA2 GLY 28 H 0.01 0.16 0.14 -0.55 8.43 8.20 1t2mA2 GLY 28 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1t2mA2 GLY 28 HA3 0.01 0.18 0.41 -0.51 4.01 4.10 1t2mA2 GLN 29 H 0.02 0.06 -0.74 -0.55 8.47 7.26 1t2mA2 GLN 29 HA 0.01 0.14 0.67 -0.75 4.36 4.43 1t2mA2 GLN 29 HB2 0.03 0.21 -0.31 -0.04 2.15 2.03 1t2mA2 GLN 29 HB3 0.05 -0.11 -0.09 -0.04 2.02 1.82 1t2mA2 GLN 29 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 1t2mA2 GLN 29 HG3 0.01 0.07 -0.08 -0.04 2.39 2.35 1t2mA2 GLN 29 HE21 0.04 0.01 -0.20 -0.04 6.97 6.78 1t2mA2 GLN 29 HE22 0.06 0.25 -0.32 -0.04 7.69 7.63 1t2mA2 ASP 30 H 0.01 0.22 -0.01 -0.55 8.40 8.08 1t2mA2 ASP 30 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1t2mA2 ASP 30 HB2 0.01 -0.02 0.04 -0.04 2.71 2.69 1t2mA2 ASP 30 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1t2mA2 LYS 31 H 0.02 0.01 -0.66 -0.55 8.42 7.24 1t2mA2 LYS 31 HA 0.01 0.25 0.81 -0.75 4.32 4.65 1t2mA2 LYS 31 HB2 0.01 -0.02 -0.13 -0.04 1.87 1.69 1t2mA2 LYS 31 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1t2mA2 LYS 31 HG2 0.01 -0.15 -0.25 -0.04 1.46 1.03 1t2mA2 LYS 31 HG3 0.00 0.10 -0.13 -0.04 1.46 1.39 1t2mA2 LYS 31 HD2 0.01 0.05 -0.02 -0.04 1.69 1.68 1t2mA2 LYS 31 HD3 0.01 0.03 -0.40 -0.04 1.68 1.27 1t2mA2 LYS 31 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1t2mA2 LYS 31 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1t2mA2 LEU 32 H 0.01 0.10 0.03 -0.55 8.37 7.97 1t2mA2 LEU 32 HA 0.06 0.26 0.84 -0.75 4.35 4.77 1t2mA2 LEU 32 HB2 0.02 -0.03 -0.17 -0.04 1.64 1.42 1t2mA2 LEU 32 HB3 0.02 0.20 -0.02 -0.04 1.64 1.80 1t2mA2 LEU 32 HG 0.07 0.00 -0.17 -0.04 1.64 1.51 1t2mA2 LEU 32 HD13 0.05 0.03 -0.28 -0.04 0.93 0.68 1t2mA2 LEU 32 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1t2mA2 GLY 33 H 0.07 0.39 0.22 -0.55 8.43 8.56 1t2mA2 GLY 33 HA2 -0.08 0.18 0.92 -0.51 4.01 4.52 1t2mA2 GLY 33 HA3 -0.18 0.05 0.41 -0.51 4.01 3.78 1t2mA2 ILE 34 H -0.24 0.43 0.33 -0.55 8.25 8.22 1t2mA2 ILE 34 HA -0.07 0.27 0.91 -0.75 4.18 4.53 1t2mA2 ILE 34 HB -0.12 0.01 -0.00 -0.04 1.89 1.74 1t2mA2 ILE 34 HG12 -0.08 0.11 -0.02 -0.04 1.49 1.46 1t2mA2 ILE 34 HG13 -0.04 -0.04 -0.11 -0.04 1.21 0.98 1t2mA2 ILE 34 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1t2mA2 ILE 34 HD13 -0.02 -0.00 -0.37 -0.04 0.88 0.45 1t2mA2 TYR 35 H 0.07 0.37 0.41 -0.55 8.29 8.59 1t2mA2 TYR 35 HA 0.00 0.09 0.83 -0.75 4.56 4.72 1t2mA2 TYR 35 HB2 0.00 -0.07 -0.08 -0.04 3.06 2.87 1t2mA2 TYR 35 HB3 0.00 0.16 0.05 -0.04 2.98 3.15 1t2mA2 TYR 35 HD2 0.00 0.07 -0.17 -0.04 7.15 7.01 1t2mA2 TYR 35 HE2 0.00 0.06 -0.18 -0.04 6.85 6.69 1t2mA2 VAL 36 H 0.13 0.63 0.03 -0.55 8.24 8.48 1t2mA2 VAL 36 HA 0.05 0.12 0.68 -0.75 4.13 4.22 1t2mA2 VAL 36 HB 0.04 -0.13 0.22 -0.04 2.12 2.22 1t2mA2 VAL 36 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.70 1t2mA2 VAL 36 HG23 0.02 0.01 -0.17 -0.04 0.95 0.78 1t2mA2 LYS 37 H 0.04 0.49 0.29 -0.55 8.42 8.69 1t2mA2 LYS 37 HA 0.03 0.04 0.53 -0.75 4.32 4.16 1t2mA2 LYS 37 HB2 0.03 0.03 -0.03 -0.04 1.87 1.86 1t2mA2 LYS 37 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1t2mA2 LYS 37 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 1t2mA2 LYS 37 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1t2mA2 LYS 37 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1t2mA2 LYS 37 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1t2mA2 LYS 37 HE2 0.02 0.10 -0.07 -0.04 2.99 3.00 1t2mA2 LYS 37 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1t2mA2 SER 38 H 0.02 0.37 0.13 -0.55 8.46 8.44 1t2mA2 SER 38 HA 0.01 0.08 0.38 -0.75 4.49 4.20 1t2mA2 SER 38 HB2 0.01 -0.03 -0.24 -0.04 3.95 3.65 1t2mA2 SER 38 HB3 0.01 -0.04 -0.09 -0.04 3.93 3.77 1t2mA2 VAL 39 H 0.01 0.24 0.03 -0.55 8.24 7.97 1t2mA2 VAL 39 HA 0.01 0.12 1.00 -0.75 4.13 4.50 1t2mA2 VAL 39 HB 0.01 0.02 0.02 -0.04 2.12 2.13 1t2mA2 VAL 39 HG13 0.00 0.05 -0.15 -0.04 0.97 0.83 1t2mA2 VAL 39 HG23 0.01 0.02 -0.41 -0.04 0.95 0.53 1t2mA2 VAL 40 H 0.01 0.23 0.01 -0.55 8.24 7.93 1t2mA2 VAL 40 HA 0.00 0.02 0.46 -0.75 4.13 3.86 1t2mA2 VAL 40 HB 0.00 -0.08 0.08 -0.04 2.12 2.09 1t2mA2 VAL 40 HG13 0.00 0.05 -0.05 -0.04 0.97 0.94 1t2mA2 VAL 40 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 1t2mA2 LYS 41 H 0.00 0.11 0.22 -0.55 8.42 8.20 1t2mA2 LYS 41 HA 0.00 0.01 0.42 -0.75 4.32 4.00 1t2mA2 LYS 41 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 1t2mA2 LYS 41 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1t2mA2 LYS 41 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 1t2mA2 LYS 41 HG3 0.00 -0.09 0.08 -0.04 1.46 1.41 1t2mA2 LYS 41 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1t2mA2 LYS 41 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1t2mA2 LYS 41 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 1t2mA2 LYS 41 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 1t2mA2 GLY 42 H 0.00 0.14 0.13 -0.55 8.43 8.16 1t2mA2 GLY 42 HA2 0.00 0.04 0.35 -0.51 4.01 3.90 1t2mA2 GLY 42 HA3 0.00 0.19 0.71 -0.51 4.01 4.40 1t2mA2 GLY 43 H 0.00 0.26 -0.26 -0.55 8.43 7.89 1t2mA2 GLY 43 HA2 0.00 0.19 0.42 -0.51 4.01 4.11 1t2mA2 GLY 43 HA3 0.00 -0.05 0.35 -0.51 4.01 3.81 1t2mA2 ALA 44 H 0.00 0.13 0.23 -0.55 8.40 8.21 1t2mA2 ALA 44 HA 0.00 0.17 0.53 -0.75 4.34 4.29 1t2mA2 ALA 44 HB3 0.00 0.05 0.19 -0.04 1.41 1.61 1t2mA2 ALA 45 H 0.00 0.07 -0.01 -0.55 8.40 7.92 1t2mA2 ALA 45 HA 0.00 0.13 0.34 -0.75 4.34 4.06 1t2mA2 ALA 45 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 1t2mA2 ASP 46 H 0.00 0.01 -0.46 -0.55 8.40 7.40 1t2mA2 ASP 46 HA 0.00 0.10 0.32 -0.75 4.63 4.30 1t2mA2 ASP 46 HB2 0.00 0.09 -0.06 -0.04 2.71 2.70 1t2mA2 ASP 46 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.63 1t2mA2 VAL 47 H 0.00 0.31 -0.28 -0.55 8.24 7.72 1t2mA2 VAL 47 HA 0.00 0.04 0.36 -0.75 4.13 3.77 1t2mA2 VAL 47 HB 0.00 0.05 0.08 -0.04 2.12 2.21 1t2mA2 VAL 47 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1t2mA2 VAL 47 HG23 0.00 -0.05 -0.02 -0.04 0.95 0.84 1t2mA2 ASP 48 H 0.00 0.28 -0.33 -0.55 8.40 7.80 1t2mA2 ASP 48 HA 0.00 0.05 0.46 -0.75 4.63 4.39 1t2mA2 ASP 48 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 1t2mA2 ASP 48 HB3 0.00 -0.02 -0.13 -0.04 2.70 2.51 1t2mA2 GLY 49 H 0.00 0.52 -0.02 -0.55 8.43 8.38 1t2mA2 GLY 49 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 1t2mA2 GLY 49 HA3 0.00 0.15 0.59 -0.51 4.01 4.25 1t2mA2 ARG 50 H 0.00 0.11 0.09 -0.55 8.46 8.11 1t2mA2 ARG 50 HA 0.00 0.23 0.71 -0.75 4.34 4.52 1t2mA2 ARG 50 HB2 0.00 -0.07 -0.08 -0.04 1.90 1.71 1t2mA2 ARG 50 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 1t2mA2 ARG 50 HG2 0.00 0.24 -0.03 -0.04 1.67 1.84 1t2mA2 ARG 50 HG3 0.00 -0.01 -0.23 -0.04 1.67 1.40 1t2mA2 ARG 50 HD2 -0.00 -0.11 0.02 -0.04 3.22 3.08 1t2mA2 ARG 50 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 1t2mA2 LEU 51 H 0.00 0.25 0.08 -0.55 8.37 8.15 1t2mA2 LEU 51 HA 0.01 0.12 0.32 -0.75 4.35 4.04 1t2mA2 LEU 51 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1t2mA2 LEU 51 HB3 0.00 0.25 0.03 -0.04 1.64 1.88 1t2mA2 LEU 51 HG 0.01 -0.01 -0.30 -0.04 1.64 1.29 1t2mA2 LEU 51 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1t2mA2 LEU 51 HD23 0.00 -0.02 -0.26 -0.04 0.89 0.58 1t2mA2 ALA 52 H 0.01 0.23 0.09 -0.55 8.40 8.19 1t2mA2 ALA 52 HA 0.01 0.10 0.54 -0.75 4.34 4.23 1t2mA2 ALA 52 HB3 0.01 0.05 -0.09 -0.04 1.41 1.34 1t2mA2 ALA 53 H 0.01 0.12 0.09 -0.55 8.40 8.08 1t2mA2 ALA 53 HA 0.02 0.03 0.35 -0.75 4.34 3.99 1t2mA2 ALA 53 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 1t2mA2 GLY 54 H 0.03 0.59 0.27 -0.55 8.43 8.77 1t2mA2 GLY 54 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 1t2mA2 GLY 54 HA3 0.01 -0.02 0.54 -0.51 4.01 4.03 1t2mA2 ASP 55 H 0.06 0.18 0.17 -0.55 8.40 8.26 1t2mA2 ASP 55 HA 0.07 0.19 0.91 -0.75 4.63 5.05 1t2mA2 ASP 55 HB2 0.04 0.00 0.09 -0.04 2.71 2.80 1t2mA2 ASP 55 HB3 0.03 0.00 0.23 -0.04 2.70 2.92 1t2mA2 GLN 56 H 0.05 0.35 0.38 -0.55 8.47 8.71 1t2mA2 GLN 56 HA 0.01 0.27 1.06 -0.75 4.36 4.94 1t2mA2 GLN 56 HB2 0.13 -0.01 -0.01 -0.04 2.15 2.22 1t2mA2 GLN 56 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 1t2mA2 GLN 56 HG2 -0.62 0.17 0.14 -0.04 2.40 2.04 1t2mA2 GLN 56 HG3 0.11 -0.01 -0.04 -0.04 2.39 2.40 1t2mA2 GLN 56 HE21 -0.35 -0.01 -0.00 -0.04 6.97 6.56 1t2mA2 GLN 56 HE22 -0.13 -0.01 -0.13 -0.04 7.69 7.38 1t2mA2 LEU 57 H -0.34 0.58 0.29 -0.55 8.37 8.35 1t2mA2 LEU 57 HA -0.07 0.23 0.74 -0.75 4.35 4.50 1t2mA2 LEU 57 HB2 -0.12 -0.07 -0.43 -0.04 1.64 0.97 1t2mA2 LEU 57 HB3 -0.08 -0.00 -0.21 -0.04 1.64 1.30 1t2mA2 LEU 57 HG -0.04 0.10 -0.12 -0.04 1.64 1.54 1t2mA2 LEU 57 HD13 -0.01 -0.01 -0.46 -0.04 0.93 0.41 1t2mA2 LEU 57 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 1t2mA2 LEU 58 H -0.06 0.62 0.26 -0.55 8.37 8.64 1t2mA2 LEU 58 HA -0.08 0.21 1.01 -0.75 4.35 4.74 1t2mA2 LEU 58 HB2 -0.04 0.07 0.13 -0.04 1.64 1.76 1t2mA2 LEU 58 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 1t2mA2 LEU 58 HG -0.06 0.02 -0.05 -0.04 1.64 1.50 1t2mA2 LEU 58 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 1t2mA2 LEU 58 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 1t2mA2 SER 59 H -0.03 0.11 0.26 -0.55 8.46 8.25 1t2mA2 SER 59 HA -0.03 0.29 1.04 -0.75 4.49 5.04 1t2mA2 SER 59 HB2 -0.02 -0.10 0.04 -0.04 3.95 3.82 1t2mA2 SER 59 HB3 -0.02 0.11 -0.12 -0.04 3.93 3.86 1t2mA2 VAL 60 H -0.02 0.64 0.15 -0.55 8.24 8.46 1t2mA2 VAL 60 HA -0.01 0.14 0.92 -0.75 4.13 4.42 1t2mA2 VAL 60 HB -0.01 0.04 0.02 -0.04 2.12 2.12 1t2mA2 VAL 60 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 1t2mA2 VAL 60 HG23 -0.02 0.04 -0.34 -0.04 0.95 0.58 1t2mA2 ASP 61 H -0.01 0.58 0.14 -0.55 8.40 8.57 1t2mA2 ASP 61 HA -0.01 -0.15 0.43 -0.75 4.63 4.14 1t2mA2 ASP 61 HB2 -0.01 0.01 -0.30 -0.04 2.71 2.37 1t2mA2 ASP 61 HB3 -0.01 0.10 0.32 -0.04 2.70 3.07 1t2mA2 GLY 62 H -0.01 0.13 -0.23 -0.55 8.43 7.77 1t2mA2 GLY 62 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1t2mA2 GLY 62 HA3 -0.01 0.17 0.57 -0.51 4.01 4.23 1t2mA2 ARG 63 H -0.01 0.37 -0.69 -0.55 8.46 7.58 1t2mA2 ARG 63 HA -0.01 0.09 0.57 -0.75 4.34 4.24 1t2mA2 ARG 63 HB2 -0.01 0.09 0.10 -0.04 1.90 2.04 1t2mA2 ARG 63 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 1t2mA2 ARG 63 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.61 1t2mA2 ARG 63 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 1t2mA2 ARG 63 HD2 -0.01 0.04 0.05 -0.04 3.22 3.26 1t2mA2 ARG 63 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1t2mA2 SER 64 H -0.01 0.15 0.18 -0.55 8.46 8.24 1t2mA2 SER 64 HA -0.02 0.10 0.72 -0.75 4.49 4.54 1t2mA2 SER 64 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 1t2mA2 SER 64 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1t2mA2 LEU 65 H -0.03 0.34 0.12 -0.55 8.37 8.25 1t2mA2 LEU 65 HA -0.02 0.07 0.82 -0.75 4.35 4.48 1t2mA2 LEU 65 HB2 -0.04 0.25 0.20 -0.04 1.64 2.01 1t2mA2 LEU 65 HB3 -0.03 -0.10 0.05 -0.04 1.64 1.52 1t2mA2 LEU 65 HG -0.02 0.17 -0.41 -0.04 1.64 1.34 1t2mA2 LEU 65 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.61 1t2mA2 LEU 65 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1t2mA2 VAL 66 H -0.02 0.20 -0.07 -0.55 8.24 7.80 1t2mA2 VAL 66 HA -0.03 0.21 0.86 -0.75 4.13 4.43 1t2mA2 VAL 66 HB -0.01 0.01 0.16 -0.04 2.12 2.23 1t2mA2 VAL 66 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1t2mA2 VAL 66 HG23 -0.02 0.05 -0.20 -0.04 0.95 0.74 1t2mA2 GLY 67 H -0.01 0.58 0.12 -0.55 8.43 8.57 1t2mA2 GLY 67 HA2 0.00 -0.20 0.43 -0.51 4.01 3.74 1t2mA2 GLY 67 HA3 -0.00 0.21 0.85 -0.51 4.01 4.56 1t2mA2 LEU 68 H -0.01 -0.02 -0.02 -0.55 8.37 7.78 1t2mA2 LEU 68 HA 0.00 0.10 0.47 -0.75 4.35 4.16 1t2mA2 LEU 68 HB2 -0.01 0.03 0.00 -0.04 1.64 1.63 1t2mA2 LEU 68 HB3 -0.00 -0.14 0.13 -0.04 1.64 1.59 1t2mA2 LEU 68 HG -0.01 -0.03 -0.03 -0.04 1.64 1.52 1t2mA2 LEU 68 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1t2mA2 LEU 68 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1t2mA2 SER 69 H 0.00 0.03 0.15 -0.55 8.46 8.10 1t2mA2 SER 69 HA 0.02 0.32 0.75 -0.75 4.49 4.82 1t2mA2 SER 69 HB2 0.01 -0.17 0.16 -0.04 3.95 3.91 1t2mA2 SER 69 HB3 0.01 0.18 0.08 -0.04 3.93 4.16 1t2mA2 GLN 70 H 0.02 0.24 0.15 -0.55 8.47 8.33 1t2mA2 GLN 70 HA 0.01 0.12 0.29 -0.75 4.36 4.03 1t2mA2 GLN 70 HB2 0.03 -0.08 0.16 -0.04 2.15 2.22 1t2mA2 GLN 70 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1t2mA2 GLN 70 HG2 0.01 -0.01 -0.19 -0.04 2.40 2.18 1t2mA2 GLN 70 HG3 0.02 -0.06 -0.28 -0.04 2.39 2.04 1t2mA2 GLN 70 HE21 0.01 -0.09 -0.05 -0.04 6.97 6.81 1t2mA2 GLN 70 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1t2mA2 GLU 71 H 0.01 0.09 -0.14 -0.55 8.60 8.01 1t2mA2 GLU 71 HA 0.01 0.12 0.37 -0.75 4.29 4.03 1t2mA2 GLU 71 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 1t2mA2 GLU 71 HB3 0.00 0.09 -0.05 -0.04 1.99 2.00 1t2mA2 GLU 71 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 1t2mA2 GLU 71 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 1t2mA2 ARG 72 H 0.00 0.03 -0.22 -0.55 8.46 7.72 1t2mA2 ARG 72 HA -0.00 0.11 0.36 -0.75 4.34 4.05 1t2mA2 ARG 72 HB2 -0.00 0.00 0.10 -0.04 1.90 1.96 1t2mA2 ARG 72 HB3 -0.00 0.09 -0.00 -0.04 1.80 1.85 1t2mA2 ARG 72 HG2 0.00 -0.08 0.05 -0.04 1.67 1.60 1t2mA2 ARG 72 HG3 0.00 -0.04 0.08 -0.04 1.67 1.66 1t2mA2 ARG 72 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 1t2mA2 ARG 72 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1t2mA2 ALA 73 H -0.00 0.42 -0.23 -0.55 8.40 8.04 1t2mA2 ALA 73 HA -0.01 0.07 0.32 -0.75 4.34 3.97 1t2mA2 ALA 73 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 1t2mA2 ALA 74 H 0.00 0.67 -0.09 -0.55 8.40 8.43 1t2mA2 ALA 74 HA -0.00 0.02 0.42 -0.75 4.34 4.02 1t2mA2 ALA 74 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1t2mA2 GLU 75 H 0.00 0.59 -0.20 -0.55 8.60 8.45 1t2mA2 GLU 75 HA -0.00 0.01 0.42 -0.75 4.29 3.97 1t2mA2 GLU 75 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 1t2mA2 GLU 75 HB3 -0.00 0.08 0.13 -0.04 1.99 2.15 1t2mA2 GLU 75 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1t2mA2 GLU 75 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.25 1t2mA2 LEU 76 H -0.00 0.40 -0.35 -0.55 8.37 7.86 1t2mA2 LEU 76 HA -0.00 0.08 0.54 -0.75 4.35 4.22 1t2mA2 LEU 76 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1t2mA2 LEU 76 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1t2mA2 LEU 76 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 1t2mA2 LEU 76 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1t2mA2 LEU 76 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1t2mA2 MET 77 H -0.00 0.39 -0.20 -0.55 8.47 8.11 1t2mA2 MET 77 HA -0.00 0.02 0.32 -0.75 4.52 4.11 1t2mA2 MET 77 HB2 -0.00 0.12 0.18 -0.04 2.15 2.40 1t2mA2 MET 77 HB3 -0.00 -0.06 -0.02 -0.04 2.03 1.90 1t2mA2 MET 77 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.50 1t2mA2 MET 77 HG3 -0.01 0.02 -0.09 -0.04 2.56 2.45 1t2mA2 MET 77 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 1t2mA2 THR 78 H -0.00 0.29 -0.40 -0.55 8.28 7.62 1t2mA2 THR 78 HA -0.00 0.02 0.53 -0.75 4.39 4.19 1t2mA2 THR 78 HB -0.00 -0.02 0.09 -0.04 4.32 4.34 1t2mA2 THR 78 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1t2mA2 ARG 79 H -0.00 0.20 -0.39 -0.55 8.46 7.71 1t2mA2 ARG 79 HA -0.00 0.13 0.72 -0.75 4.34 4.43 1t2mA2 ARG 79 HB2 -0.00 -0.05 0.18 -0.04 1.90 1.99 1t2mA2 ARG 79 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.79 1t2mA2 ARG 79 HG2 -0.00 0.26 0.29 -0.04 1.67 2.17 1t2mA2 ARG 79 HG3 -0.00 0.13 0.19 -0.04 1.67 1.95 1t2mA2 ARG 79 HD2 -0.00 -0.07 0.03 -0.04 3.22 3.14 1t2mA2 ARG 79 HD3 -0.00 -0.03 0.08 -0.04 3.22 3.22 1t2mA2 THR 80 H -0.00 0.30 -0.47 -0.55 8.28 7.56 1t2mA2 THR 80 HA -0.00 0.15 0.87 -0.75 4.39 4.65 1t2mA2 THR 80 HB -0.00 -0.07 0.09 -0.04 4.32 4.30 1t2mA2 THR 80 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 1t2mA2 SER 81 H -0.00 0.10 0.12 -0.55 8.46 8.13 1t2mA2 SER 81 HA -0.00 0.17 0.65 -0.75 4.49 4.55 1t2mA2 SER 81 HB2 -0.00 -0.17 0.18 -0.04 3.95 3.92 1t2mA2 SER 81 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 1t2mA2 SER 82 H -0.00 0.09 0.16 -0.55 8.46 8.16 1t2mA2 SER 82 HA -0.00 0.07 0.43 -0.75 4.49 4.24 1t2mA2 SER 82 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1t2mA2 SER 82 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1t2mA2 VAL 83 H -0.00 0.01 -0.06 -0.55 8.24 7.64 1t2mA2 VAL 83 HA -0.00 0.18 0.66 -0.75 4.13 4.22 1t2mA2 VAL 83 HB -0.00 -0.02 -0.03 -0.04 2.12 2.03 1t2mA2 VAL 83 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 1t2mA2 VAL 83 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 1t2mA2 VAL 84 H -0.00 0.47 0.29 -0.55 8.24 8.45 1t2mA2 VAL 84 HA -0.00 0.09 0.88 -0.75 4.13 4.34 1t2mA2 VAL 84 HB -0.00 -0.00 0.09 -0.04 2.12 2.17 1t2mA2 VAL 84 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.79 1t2mA2 VAL 84 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.68 1t2mA2 THR 85 H -0.01 0.11 0.15 -0.55 8.28 7.98 1t2mA2 THR 85 HA -0.01 0.48 0.88 -0.75 4.39 4.99 1t2mA2 THR 85 HB -0.01 -0.02 -0.05 -0.04 4.32 4.20 1t2mA2 THR 85 HG23 -0.00 0.04 -0.23 -0.04 1.22 0.99 1t2mA2 LEU 86 H -0.01 0.53 0.19 -0.55 8.37 8.54 1t2mA2 LEU 86 HA -0.01 0.26 1.00 -0.75 4.35 4.84 1t2mA2 LEU 86 HB2 -0.01 0.02 0.19 -0.04 1.64 1.81 1t2mA2 LEU 86 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.61 1t2mA2 LEU 86 HG -0.01 -0.12 -0.20 -0.04 1.64 1.27 1t2mA2 LEU 86 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 1t2mA2 LEU 86 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1t2mA2 GLU 87 H -0.02 0.61 0.26 -0.55 8.60 8.91 1t2mA2 GLU 87 HA -0.01 0.21 0.28 -0.75 4.29 4.01 1t2mA2 GLU 87 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 1t2mA2 GLU 87 HB3 -0.02 -0.14 0.17 -0.04 1.99 1.96 1t2mA2 GLU 87 HG2 -0.01 0.06 -0.41 -0.04 2.34 1.93 1t2mA2 GLU 87 HG3 -0.01 -0.05 -0.19 -0.04 2.34 2.05 1t2mA2 VAL 88 H -0.01 0.74 0.46 -0.55 8.24 8.87 1t2mA2 VAL 88 HA -0.03 0.24 0.90 -0.75 4.13 4.49 1t2mA2 VAL 88 HB 0.00 -0.04 0.23 -0.04 2.12 2.28 1t2mA2 VAL 88 HG13 -0.01 -0.05 -0.11 -0.04 0.97 0.77 1t2mA2 VAL 88 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1t2mA2 ALA 89 H 0.00 0.24 0.28 -0.55 8.40 8.38 1t2mA2 ALA 89 HA 0.01 0.47 0.97 -0.75 4.34 5.03 1t2mA2 ALA 89 HB3 0.02 -0.02 -0.15 -0.04 1.41 1.22 1t2mA2 LYS 90 H 0.01 0.38 0.16 -0.55 8.42 8.41 1t2mA2 LYS 90 HA 0.02 0.10 0.56 -0.75 4.32 4.24 1t2mA2 LYS 90 HB2 0.01 -0.03 0.25 -0.04 1.87 2.06 1t2mA2 LYS 90 HB3 0.01 0.04 0.20 -0.04 1.79 2.00 1t2mA2 LYS 90 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1t2mA2 LYS 90 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1t2mA2 LYS 90 HD2 0.01 0.12 0.12 -0.04 1.69 1.90 1t2mA2 LYS 90 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1t2mA2 LYS 90 HE2 0.01 -0.01 -0.39 -0.04 2.99 2.57 1t2mA2 LYS 90 HE3 0.01 0.07 -0.27 -0.04 2.99 2.75 1t2mA2 GLN 91 H 0.04 0.39 0.21 -0.55 8.47 8.56 1t2mA2 GLN 91 HA 0.03 0.14 0.74 -0.75 4.36 4.52 1t2mA2 GLN 91 HB2 0.08 -0.12 -0.06 -0.04 2.15 2.02 1t2mA2 GLN 91 HB3 0.06 0.15 -0.01 -0.04 2.02 2.19 1t2mA2 GLN 91 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 1t2mA2 GLN 91 HG3 0.05 -0.00 -0.04 -0.04 2.39 2.35 1t2mA2 GLN 91 HE21 0.07 0.05 -0.21 -0.04 6.97 6.84 1t2mA2 GLN 91 HE22 0.16 0.01 -0.15 -0.04 7.69 7.67 1t2mA2 GLY 92 H 0.01 0.03 0.09 -0.55 8.43 8.02 1t2mA2 GLY 92 HA2 0.01 0.12 0.52 -0.51 4.01 4.14 1t2mA2 GLY 92 HA3 0.01 0.10 0.55 -0.51 4.01 4.15 1t2mA2 ALA 93 H -0.01 0.23 0.09 -0.55 8.40 8.17 1t2mA2 ALA 93 HA -0.02 0.26 0.76 -0.75 4.34 4.59 1t2mA2 ALA 93 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36