============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 2 0.900 -9.133 3.847 -15.788 -99.200 -91.000 PHE 32 1.000 0.632 7.692 4.417 -99.200 -91.000 TYR 39 0.840 -0.158 7.052 -6.353 -99.200 -91.000 HIS 40 0.900 1.415 6.854 -0.490 -99.200 -91.000 TYR 44 0.840 9.049 0.049 -0.423 -99.200 -91.000 TYR 51 0.840 11.191 -3.331 -11.724 -99.200 -91.000 HIS 57 0.900 3.702 -11.741 -13.985 -99.200 -91.000 HIS 60 0.900 13.149 -12.377 -7.972 -99.200 -91.000 PHE 70 1.000 3.697 -6.810 1.863 -99.200 -91.000 PHE 75 1.000 4.775 -9.773 -3.320 -99.200 -91.000 HIS 80 0.900 -3.733 -6.627 -8.815 -99.200 -91.000 TYR 84 0.840 -7.819 -4.053 -0.292 -99.200 -91.000 PHE 104 1.000 -16.724 28.451 8.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttvA18 ASN 13 HA 0.01 -0.05 0.19 -0.75 4.76 4.15 1ttvA18 ASN 13 HB2 0.07 -0.02 0.06 -0.04 2.88 2.95 1ttvA18 ASN 13 HB3 0.08 -0.00 -0.10 -0.04 2.79 2.73 1ttvA18 ASN 13 HD21 0.05 0.02 0.03 -0.04 7.03 7.09 1ttvA18 ASN 13 HD22 0.11 -0.02 0.02 -0.04 7.74 7.81 1ttvA18 HIS 14 H 0.12 0.23 0.04 -0.55 8.41 8.25 1ttvA18 HIS 14 HA 0.02 0.11 0.92 -0.75 4.63 4.92 1ttvA18 HIS 14 HB2 0.01 -0.01 0.13 -0.04 3.26 3.35 1ttvA18 HIS 14 HB3 0.01 -0.03 0.12 -0.04 3.20 3.26 1ttvA18 HIS 14 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 1ttvA18 HIS 14 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1ttvA18 ILE 15 H -0.01 0.17 0.02 -0.55 8.25 7.88 1ttvA18 ILE 15 HA 0.02 0.09 0.31 -0.75 4.18 3.84 1ttvA18 ILE 15 HB 0.05 0.09 0.14 -0.04 1.89 2.12 1ttvA18 ILE 15 HG12 0.06 -0.00 -0.06 -0.04 1.49 1.45 1ttvA18 ILE 15 HG13 0.06 -0.04 -0.18 -0.04 1.21 1.00 1ttvA18 ILE 15 HG23 0.02 0.01 0.10 -0.04 0.93 1.02 1ttvA18 ILE 15 HD13 0.16 0.03 -0.22 -0.04 0.88 0.80 1ttvA18 SER 16 H 0.02 0.06 0.12 -0.55 8.46 8.12 1ttvA18 SER 16 HA 0.02 -0.05 0.40 -0.75 4.49 4.10 1ttvA18 SER 16 HB2 0.03 0.05 -0.24 -0.04 3.95 3.75 1ttvA18 SER 16 HB3 0.02 0.20 0.38 -0.04 3.93 4.49 1ttvA18 THR 17 H 0.01 0.10 0.06 -0.55 8.28 7.90 1ttvA18 THR 17 HA 0.01 -0.00 0.26 -0.75 4.39 3.91 1ttvA18 THR 17 HB -0.00 0.18 0.17 -0.04 4.32 4.63 1ttvA18 THR 17 HG23 0.00 -0.02 0.06 -0.04 1.22 1.23 1ttvA18 SER 18 H 0.01 -0.03 -0.84 -0.55 8.46 7.06 1ttvA18 SER 18 HA 0.02 0.18 0.84 -0.75 4.49 4.77 1ttvA18 SER 18 HB2 0.01 0.06 -0.25 -0.04 3.95 3.72 1ttvA18 SER 18 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 1ttvA18 ASP 19 H 0.02 0.35 0.06 -0.55 8.40 8.28 1ttvA18 ASP 19 HA 0.00 0.08 0.35 -0.75 4.63 4.31 1ttvA18 ASP 19 HB2 0.01 0.03 -0.50 -0.04 2.71 2.21 1ttvA18 ASP 19 HB3 0.01 0.10 -0.17 -0.04 2.70 2.60 1ttvA18 GLN 20 H 0.00 0.17 0.11 -0.55 8.47 8.21 1ttvA18 GLN 20 HA 0.02 -0.08 0.51 -0.75 4.36 4.05 1ttvA18 GLN 20 HB2 0.00 0.06 0.13 -0.04 2.15 2.31 1ttvA18 GLN 20 HB3 0.01 0.04 -0.03 -0.04 2.02 1.99 1ttvA18 GLN 20 HG2 0.01 -0.12 0.02 -0.04 2.40 2.26 1ttvA18 GLN 20 HG3 -0.01 0.03 0.04 -0.04 2.39 2.41 1ttvA18 GLN 20 HE21 0.02 -0.15 0.02 -0.04 6.97 6.82 1ttvA18 GLN 20 HE22 0.01 0.07 0.00 -0.04 7.69 7.73 1ttvA18 GLU 21 H 0.02 0.00 0.11 -0.55 8.60 8.19 1ttvA18 GLU 21 HA 0.01 0.16 0.61 -0.75 4.29 4.32 1ttvA18 GLU 21 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 1ttvA18 GLU 21 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1ttvA18 GLU 21 HG2 0.01 0.15 -0.09 -0.04 2.34 2.36 1ttvA18 GLU 21 HG3 0.02 -0.02 -0.91 -0.04 2.34 1.38 1ttvA18 LYS 22 H 0.02 0.15 0.19 -0.55 8.42 8.23 1ttvA18 LYS 22 HA 0.01 0.15 0.84 -0.75 4.32 4.57 1ttvA18 LYS 22 HB2 0.02 0.18 0.03 -0.04 1.87 2.06 1ttvA18 LYS 22 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 1ttvA18 LYS 22 HG2 0.03 0.10 0.05 -0.04 1.46 1.59 1ttvA18 LYS 22 HG3 0.02 -0.09 -0.00 -0.04 1.46 1.35 1ttvA18 LYS 22 HD2 0.04 0.05 0.13 -0.04 1.69 1.86 1ttvA18 LYS 22 HD3 0.03 -0.18 0.33 -0.04 1.68 1.82 1ttvA18 LYS 22 HE2 0.04 0.10 0.04 -0.04 2.99 3.13 1ttvA18 LYS 22 HE3 0.07 0.02 0.07 -0.04 2.99 3.12 1ttvA18 LEU 23 H 0.00 0.19 -0.08 -0.55 8.37 7.93 1ttvA18 LEU 23 HA 0.03 -0.07 0.45 -0.75 4.35 4.01 1ttvA18 LEU 23 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.55 1ttvA18 LEU 23 HB3 -0.01 -0.02 -0.20 -0.04 1.64 1.36 1ttvA18 LEU 23 HG -0.00 -0.07 -0.17 -0.04 1.64 1.36 1ttvA18 LEU 23 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1ttvA18 LEU 23 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1ttvA18 VAL 24 H 0.06 0.72 0.30 -0.55 8.24 8.77 1ttvA18 VAL 24 HA 0.02 0.18 0.98 -0.75 4.13 4.55 1ttvA18 VAL 24 HB 0.02 0.04 -0.01 -0.04 2.12 2.12 1ttvA18 VAL 24 HG13 -0.01 0.03 0.01 -0.04 0.97 0.95 1ttvA18 VAL 24 HG23 0.03 -0.04 0.07 -0.04 0.95 0.96 1ttvA18 GLN 25 H 0.02 0.35 0.16 -0.55 8.47 8.45 1ttvA18 GLN 25 HA 0.07 0.24 0.99 -0.75 4.36 4.91 1ttvA18 GLN 25 HB2 0.01 -0.19 0.26 -0.04 2.15 2.20 1ttvA18 GLN 25 HB3 0.02 0.07 0.03 -0.04 2.02 2.11 1ttvA18 GLN 25 HG2 0.01 -0.02 -0.25 -0.04 2.40 2.09 1ttvA18 GLN 25 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 1ttvA18 GLN 25 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.80 1ttvA18 GLN 25 HE22 -0.03 -0.03 -0.11 -0.04 7.69 7.48 1ttvA18 PRO 26 HA 0.03 0.18 0.52 -0.51 4.44 4.66 1ttvA18 PRO 26 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 1ttvA18 PRO 26 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.94 1ttvA18 PRO 26 HG2 0.18 0.06 -0.06 -0.04 2.03 2.17 1ttvA18 PRO 26 HG3 0.10 -0.02 -0.07 -0.04 2.03 2.00 1ttvA18 PRO 26 HD2 0.23 0.38 0.29 -0.04 3.68 4.53 1ttvA18 PRO 26 HD3 0.21 0.24 0.09 -0.04 3.65 4.14 1ttvA18 THR 27 H 0.02 0.62 0.41 -0.55 8.28 8.78 1ttvA18 THR 27 HA 0.01 0.09 0.39 -0.75 4.39 4.13 1ttvA18 THR 27 HB 0.01 0.02 0.17 -0.04 4.32 4.48 1ttvA18 THR 27 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 1ttvA18 PRO 28 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1ttvA18 PRO 28 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 1ttvA18 PRO 28 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1ttvA18 PRO 28 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1ttvA18 PRO 28 HG3 0.01 0.07 0.12 -0.04 2.03 2.18 1ttvA18 PRO 28 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1ttvA18 PRO 28 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1ttvA18 LEU 29 H -0.01 0.04 -0.58 -0.55 8.37 7.28 1ttvA18 LEU 29 HA -0.03 0.11 0.50 -0.75 4.35 4.17 1ttvA18 LEU 29 HB2 -0.01 0.03 0.05 -0.04 1.64 1.66 1ttvA18 LEU 29 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.61 1ttvA18 LEU 29 HG -0.06 0.01 -0.16 -0.04 1.64 1.39 1ttvA18 LEU 29 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1ttvA18 LEU 29 HD23 -0.01 0.05 -0.03 -0.04 0.89 0.85 1ttvA18 LEU 30 H -0.02 0.10 -0.06 -0.55 8.37 7.84 1ttvA18 LEU 30 HA -0.14 0.01 0.31 -0.75 4.35 3.77 1ttvA18 LEU 30 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 1ttvA18 LEU 30 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 1ttvA18 LEU 30 HG -0.07 0.01 -0.14 -0.04 1.64 1.40 1ttvA18 LEU 30 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 1ttvA18 LEU 30 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1ttvA18 LEU 31 H -0.03 0.72 -0.47 -0.55 8.37 8.04 1ttvA18 LEU 31 HA -0.03 0.03 0.27 -0.75 4.35 3.87 1ttvA18 LEU 31 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 1ttvA18 LEU 31 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1ttvA18 LEU 31 HG 0.08 0.29 0.02 -0.04 1.64 1.99 1ttvA18 LEU 31 HD13 0.04 -0.05 -0.02 -0.04 0.93 0.86 1ttvA18 LEU 31 HD23 0.21 0.02 0.03 -0.04 0.89 1.11 1ttvA18 SER 32 H -0.04 0.45 -0.10 -0.55 8.46 8.22 1ttvA18 SER 32 HA -0.03 0.02 0.36 -0.75 4.49 4.09 1ttvA18 SER 32 HB2 -0.04 0.17 0.19 -0.04 3.95 4.24 1ttvA18 SER 32 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 1ttvA18 LEU 33 H -0.18 0.39 -0.44 -0.55 8.37 7.58 1ttvA18 LEU 33 HA -0.22 0.01 0.36 -0.75 4.35 3.76 1ttvA18 LEU 33 HB2 -0.72 0.06 -0.04 -0.04 1.64 0.90 1ttvA18 LEU 33 HB3 -2.30 -0.08 0.03 -0.04 1.64 -0.75 1ttvA18 LEU 33 HG -0.28 0.15 0.14 -0.04 1.64 1.60 1ttvA18 LEU 33 HD13 -0.39 -0.05 -0.13 -0.04 0.93 0.32 1ttvA18 LEU 33 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.57 1ttvA18 LEU 34 H -0.22 0.59 -0.24 -0.55 8.37 7.96 1ttvA18 LEU 34 HA -0.20 -0.02 0.44 -0.75 4.35 3.83 1ttvA18 LEU 34 HB2 -0.33 0.21 0.07 -0.04 1.64 1.56 1ttvA18 LEU 34 HB3 -0.76 -0.12 -0.05 -0.04 1.64 0.66 1ttvA18 LEU 34 HG -0.25 0.27 0.02 -0.04 1.64 1.64 1ttvA18 LEU 34 HD13 -0.49 -0.04 -0.17 -0.04 0.93 0.19 1ttvA18 LEU 34 HD23 -0.17 -0.05 -0.08 -0.04 0.89 0.55 1ttvA18 LYS 35 H -0.09 0.49 -0.11 -0.55 8.42 8.15 1ttvA18 LYS 35 HA -0.02 0.17 0.39 -0.75 4.32 4.11 1ttvA18 LYS 35 HB2 -0.02 0.12 0.25 -0.04 1.87 2.19 1ttvA18 LYS 35 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 1ttvA18 LYS 35 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 1ttvA18 LYS 35 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1ttvA18 LYS 35 HD2 0.01 -0.06 -0.19 -0.04 1.69 1.40 1ttvA18 LYS 35 HD3 -0.00 -0.07 -0.61 -0.04 1.68 0.95 1ttvA18 LYS 35 HE2 0.06 0.07 -0.14 -0.04 2.99 2.94 1ttvA18 LYS 35 HE3 0.14 0.11 -0.14 -0.04 2.99 3.05 1ttvA18 SER 36 H -0.00 0.38 -0.39 -0.55 8.46 7.90 1ttvA18 SER 36 HA 0.03 0.13 0.73 -0.75 4.49 4.62 1ttvA18 SER 36 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1ttvA18 SER 36 HB3 0.11 0.02 -0.04 -0.04 3.93 3.99 1ttvA18 ALA 37 H 0.01 0.19 -0.26 -0.55 8.40 7.80 1ttvA18 ALA 37 HA 0.09 0.09 0.41 -0.75 4.34 4.17 1ttvA18 ALA 37 HB3 0.10 -0.01 0.09 -0.04 1.41 1.54 1ttvA18 GLY 38 H -0.01 0.13 -0.66 -0.55 8.43 7.35 1ttvA18 GLY 38 HA2 0.03 0.03 0.18 -0.51 4.01 3.74 1ttvA18 GLY 38 HA3 0.07 0.13 0.84 -0.51 4.01 4.54 1ttvA18 ALA 39 H -0.07 0.32 0.11 -0.55 8.40 8.21 1ttvA18 ALA 39 HA -0.02 0.09 0.88 -0.75 4.34 4.54 1ttvA18 ALA 39 HB3 -0.31 -0.02 -0.28 -0.04 1.41 0.76 1ttvA18 GLN 40 H 0.14 -0.04 0.13 -0.55 8.47 8.16 1ttvA18 GLN 40 HA 0.04 0.26 0.96 -0.75 4.36 4.87 1ttvA18 GLN 40 HB2 0.03 -0.07 0.09 -0.04 2.15 2.16 1ttvA18 GLN 40 HB3 0.01 -0.02 -0.04 -0.04 2.02 1.93 1ttvA18 GLN 40 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.31 1ttvA18 GLN 40 HG3 0.02 0.11 -0.03 -0.04 2.39 2.45 1ttvA18 GLN 40 HE21 0.02 0.02 -0.11 -0.04 6.97 6.86 1ttvA18 GLN 40 HE22 0.03 0.02 -0.15 -0.04 7.69 7.55 1ttvA18 LYS 41 H 0.00 -0.07 0.14 -0.55 8.42 7.93 1ttvA18 LYS 41 HA -0.08 0.11 0.45 -0.75 4.32 4.04 1ttvA18 LYS 41 HB2 -0.31 -0.20 0.21 -0.04 1.87 1.54 1ttvA18 LYS 41 HB3 -0.16 0.02 0.14 -0.04 1.79 1.75 1ttvA18 LYS 41 HG2 -0.93 -0.01 -0.09 -0.04 1.46 0.39 1ttvA18 LYS 41 HG3 -0.70 0.25 0.09 -0.04 1.46 1.06 1ttvA18 LYS 41 HD2 -0.09 0.01 0.08 -0.04 1.69 1.65 1ttvA18 LYS 41 HD3 0.02 -0.13 0.12 -0.04 1.68 1.65 1ttvA18 LYS 41 HE2 0.06 -0.01 0.05 -0.04 2.99 3.05 1ttvA18 LYS 41 HE3 -0.14 -0.00 0.05 -0.04 2.99 2.86 1ttvA18 GLU 42 H -0.18 0.02 0.18 -0.55 8.60 8.06 1ttvA18 GLU 42 HA 0.08 0.25 0.77 -0.75 4.29 4.64 1ttvA18 GLU 42 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.01 1ttvA18 GLU 42 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 1ttvA18 GLU 42 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 1ttvA18 GLU 42 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1ttvA18 THR 43 H -0.35 -0.09 0.11 -0.55 8.28 7.41 1ttvA18 THR 43 HA -0.04 0.32 0.94 -0.75 4.39 4.86 1ttvA18 THR 43 HB -0.16 -0.06 -0.09 -0.04 4.32 3.97 1ttvA18 THR 43 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 1ttvA18 PHE 44 H 0.12 0.78 0.31 -0.55 8.34 9.00 1ttvA18 PHE 44 HA 0.05 0.06 0.65 -0.75 4.62 4.62 1ttvA18 PHE 44 HB2 0.08 0.03 -0.10 -0.04 3.15 3.11 1ttvA18 PHE 44 HB3 0.15 -0.11 -0.04 -0.04 3.06 3.02 1ttvA18 PHE 44 HD2 0.14 -0.02 -0.22 -0.04 7.28 7.14 1ttvA18 PHE 44 HE2 -0.07 0.01 -0.20 -0.04 7.38 7.07 1ttvA18 PHE 44 HZ -0.08 0.23 -0.30 -0.04 7.32 7.13 1ttvA18 THR 45 H 0.15 0.15 0.17 -0.55 8.28 8.20 1ttvA18 THR 45 HA 0.06 0.26 0.78 -0.75 4.39 4.74 1ttvA18 THR 45 HB 0.04 0.03 0.12 -0.04 4.32 4.47 1ttvA18 THR 45 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1ttvA18 MET 46 H 0.04 0.40 0.27 -0.55 8.47 8.63 1ttvA18 MET 46 HA -0.02 0.09 0.32 -0.75 4.52 4.16 1ttvA18 MET 46 HB2 0.04 0.05 0.21 -0.04 2.15 2.41 1ttvA18 MET 46 HB3 0.09 0.05 -0.03 -0.04 2.03 2.11 1ttvA18 MET 46 HG2 -0.08 0.06 0.04 -0.04 2.63 2.61 1ttvA18 MET 46 HG3 -0.23 -0.03 0.08 -0.04 2.56 2.34 1ttvA18 MET 46 HE3 -0.20 0.00 -0.08 -0.04 2.10 1.78 1ttvA18 LYS 47 H 0.04 -0.04 -0.63 -0.55 8.42 7.23 1ttvA18 LYS 47 HA 0.04 0.18 0.42 -0.75 4.32 4.21 1ttvA18 LYS 47 HB2 0.01 -0.13 -0.08 -0.04 1.87 1.63 1ttvA18 LYS 47 HB3 -0.01 0.09 -0.14 -0.04 1.79 1.69 1ttvA18 LYS 47 HG2 0.04 0.02 -0.13 -0.04 1.46 1.35 1ttvA18 LYS 47 HG3 0.01 -0.09 -0.27 -0.04 1.46 1.06 1ttvA18 LYS 47 HD2 0.05 0.04 -0.14 -0.04 1.69 1.60 1ttvA18 LYS 47 HD3 0.03 -0.05 -0.18 -0.04 1.68 1.44 1ttvA18 LYS 47 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.78 1ttvA18 LYS 47 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1ttvA18 GLU 48 H 0.03 0.01 -0.06 -0.55 8.60 8.03 1ttvA18 GLU 48 HA -0.21 0.12 0.43 -0.75 4.29 3.87 1ttvA18 GLU 48 HB2 0.29 -0.04 0.10 -0.04 2.09 2.39 1ttvA18 GLU 48 HB3 0.21 0.10 0.05 -0.04 1.99 2.31 1ttvA18 GLU 48 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1ttvA18 GLU 48 HG3 0.11 -0.23 0.14 -0.04 2.34 2.32 1ttvA18 VAL 49 H 0.07 0.68 -0.18 -0.55 8.24 8.26 1ttvA18 VAL 49 HA 0.04 0.06 0.25 -0.75 4.13 3.73 1ttvA18 VAL 49 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 1ttvA18 VAL 49 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1ttvA18 VAL 49 HG23 0.14 -0.06 -0.36 -0.04 0.95 0.63 1ttvA18 LEU 50 H -0.01 0.41 -0.22 -0.55 8.37 8.01 1ttvA18 LEU 50 HA 0.01 -0.02 0.31 -0.75 4.35 3.89 1ttvA18 LEU 50 HB2 0.02 0.29 0.19 -0.04 1.64 2.09 1ttvA18 LEU 50 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 1ttvA18 LEU 50 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 1ttvA18 LEU 50 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1ttvA18 LEU 50 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1ttvA18 TYR 51 H -0.02 0.16 -0.89 -0.55 8.29 6.99 1ttvA18 TYR 51 HA -0.08 0.03 0.49 -0.75 4.56 4.24 1ttvA18 TYR 51 HB2 -0.14 0.12 0.12 -0.04 3.06 3.12 1ttvA18 TYR 51 HB3 -0.43 0.07 0.27 -0.04 2.98 2.85 1ttvA18 TYR 51 HD2 -0.13 0.02 -0.10 -0.04 7.15 6.90 1ttvA18 TYR 51 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1ttvA18 HIS 52 H -0.44 0.71 0.11 -0.55 8.41 8.25 1ttvA18 HIS 52 HA 0.04 0.11 0.37 -0.75 4.63 4.39 1ttvA18 HIS 52 HB2 -0.11 -0.00 0.01 -0.04 3.26 3.12 1ttvA18 HIS 52 HB3 -0.03 0.02 -0.02 -0.04 3.20 3.13 1ttvA18 HIS 52 HD2 0.19 0.10 -0.11 -0.04 6.97 7.10 1ttvA18 HIS 52 HE1 0.23 -0.17 -0.17 -0.04 7.75 7.59 1ttvA18 LEU 53 H 0.05 0.52 -0.30 -0.55 8.37 8.09 1ttvA18 LEU 53 HA 0.14 -0.01 0.30 -0.75 4.35 4.02 1ttvA18 LEU 53 HB2 0.05 0.17 0.05 -0.04 1.64 1.87 1ttvA18 LEU 53 HB3 0.10 0.02 -0.06 -0.04 1.64 1.66 1ttvA18 LEU 53 HG 0.16 -0.07 -0.03 -0.04 1.64 1.66 1ttvA18 LEU 53 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 1ttvA18 LEU 53 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.91 1ttvA18 GLY 54 H -0.03 0.46 -0.27 -0.55 8.43 8.05 1ttvA18 GLY 54 HA2 0.02 -0.06 0.38 -0.51 4.01 3.85 1ttvA18 GLY 54 HA3 -0.09 0.11 0.34 -0.51 4.01 3.86 1ttvA18 GLN 55 H -0.07 0.40 -0.33 -0.55 8.47 7.92 1ttvA18 GLN 55 HA -0.03 0.02 0.58 -0.75 4.36 4.17 1ttvA18 GLN 55 HB2 0.03 0.16 0.23 -0.04 2.15 2.53 1ttvA18 GLN 55 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1ttvA18 GLN 55 HG2 -0.17 -0.08 -0.02 -0.04 2.40 2.08 1ttvA18 GLN 55 HG3 -0.33 0.05 0.01 -0.04 2.39 2.08 1ttvA18 GLN 55 HE21 -0.15 -0.04 -0.02 -0.04 6.97 6.72 1ttvA18 GLN 55 HE22 0.10 -0.03 0.00 -0.04 7.69 7.73 1ttvA18 TYR 56 H 0.14 0.58 -0.00 -0.55 8.29 8.46 1ttvA18 TYR 56 HA -0.00 0.08 0.44 -0.75 4.56 4.32 1ttvA18 TYR 56 HB2 -0.00 0.07 -0.03 -0.04 3.06 3.05 1ttvA18 TYR 56 HB3 0.00 0.03 0.20 -0.04 2.98 3.17 1ttvA18 TYR 56 HD2 -0.02 0.09 -0.01 -0.04 7.15 7.17 1ttvA18 TYR 56 HE2 -0.07 -0.04 -0.03 -0.04 6.85 6.67 1ttvA18 ILE 57 H 0.10 0.77 0.01 -0.55 8.25 8.58 1ttvA18 ILE 57 HA -0.22 -0.01 0.39 -0.75 4.18 3.58 1ttvA18 ILE 57 HB 0.07 0.11 0.10 -0.04 1.89 2.13 1ttvA18 ILE 57 HG12 0.15 -0.08 -0.03 -0.04 1.49 1.48 1ttvA18 ILE 57 HG13 0.18 0.31 0.04 -0.04 1.21 1.70 1ttvA18 ILE 57 HG23 0.05 -0.07 -0.12 -0.04 0.93 0.76 1ttvA18 ILE 57 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.91 1ttvA18 MET 58 H 0.03 0.44 -0.12 -0.55 8.47 8.27 1ttvA18 MET 58 HA 0.30 -0.04 0.38 -0.75 4.52 4.41 1ttvA18 MET 58 HB2 0.05 -0.03 0.09 -0.04 2.15 2.22 1ttvA18 MET 58 HB3 0.01 0.03 0.17 -0.04 2.03 2.20 1ttvA18 MET 58 HG2 -0.00 0.02 0.21 -0.04 2.63 2.82 1ttvA18 MET 58 HG3 0.01 0.07 -0.15 -0.04 2.56 2.45 1ttvA18 MET 58 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1ttvA18 ALA 59 H -0.05 0.26 -0.66 -0.55 8.40 7.40 1ttvA18 ALA 59 HA -0.02 0.03 0.48 -0.75 4.34 4.07 1ttvA18 ALA 59 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1ttvA18 LYS 60 H -0.28 0.64 0.11 -0.55 8.42 8.33 1ttvA18 LYS 60 HA -0.16 0.03 0.43 -0.75 4.32 3.86 1ttvA18 LYS 60 HB2 -0.52 0.04 0.13 -0.04 1.87 1.48 1ttvA18 LYS 60 HB3 -0.26 -0.05 -0.02 -0.04 1.79 1.42 1ttvA18 LYS 60 HG2 -0.47 -0.13 0.03 -0.04 1.46 0.84 1ttvA18 LYS 60 HG3 -0.18 -0.01 0.06 -0.04 1.46 1.29 1ttvA18 LYS 60 HD2 -0.20 -0.04 -0.07 -0.04 1.69 1.34 1ttvA18 LYS 60 HD3 -0.71 0.17 0.11 -0.04 1.68 1.20 1ttvA18 LYS 60 HE2 0.11 0.03 -0.01 -0.04 2.99 3.08 1ttvA18 LYS 60 HE3 0.14 -0.09 0.00 -0.04 2.99 3.01 1ttvA18 GLN 61 H -0.16 0.42 -0.48 -0.55 8.47 7.70 1ttvA18 GLN 61 HA -0.40 -0.03 0.28 -0.75 4.36 3.46 1ttvA18 GLN 61 HB2 -0.18 0.10 -0.25 -0.04 2.15 1.78 1ttvA18 GLN 61 HB3 -0.23 0.14 0.40 -0.04 2.02 2.28 1ttvA18 GLN 61 HG2 -0.33 -0.06 0.10 -0.04 2.40 2.06 1ttvA18 GLN 61 HG3 -0.86 -0.03 0.03 -0.04 2.39 1.49 1ttvA18 GLN 61 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.87 1ttvA18 GLN 61 HE22 -0.14 -0.05 0.02 -0.04 7.69 7.48 1ttvA18 LEU 62 H -0.18 0.30 0.03 -0.55 8.37 7.97 1ttvA18 LEU 62 HA -0.23 0.20 0.54 -0.75 4.35 4.11 1ttvA18 LEU 62 HB2 -0.07 -0.03 -0.08 -0.04 1.64 1.42 1ttvA18 LEU 62 HB3 -0.10 -0.09 -0.07 -0.04 1.64 1.33 1ttvA18 LEU 62 HG -0.22 0.08 -0.02 -0.04 1.64 1.44 1ttvA18 LEU 62 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1ttvA18 LEU 62 HD23 -0.18 0.04 -0.32 -0.04 0.89 0.39 1ttvA18 TYR 63 H -0.30 0.02 -0.18 -0.55 8.29 7.28 1ttvA18 TYR 63 HA -0.07 0.22 0.72 -0.75 4.56 4.68 1ttvA18 TYR 63 HB2 -0.04 0.14 0.11 -0.04 3.06 3.23 1ttvA18 TYR 63 HB3 -0.05 -0.10 0.02 -0.04 2.98 2.82 1ttvA18 TYR 63 HD2 -0.04 0.05 -0.35 -0.04 7.15 6.77 1ttvA18 TYR 63 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.80 1ttvA18 ASP 64 H 0.13 0.49 0.31 -0.55 8.40 8.78 1ttvA18 ASP 64 HA 0.08 0.11 0.64 -0.75 4.63 4.71 1ttvA18 ASP 64 HB2 0.27 -0.01 0.06 -0.04 2.71 2.98 1ttvA18 ASP 64 HB3 0.05 0.12 0.15 -0.04 2.70 2.98 1ttvA18 GLU 65 H 0.07 0.12 0.12 -0.55 8.60 8.36 1ttvA18 GLU 65 HA 0.15 0.13 0.31 -0.75 4.29 4.12 1ttvA18 GLU 65 HB2 0.04 -0.07 0.17 -0.04 2.09 2.19 1ttvA18 GLU 65 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 1ttvA18 GLU 65 HG2 0.09 0.06 0.01 -0.04 2.34 2.46 1ttvA18 GLU 65 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1ttvA18 LYS 66 H 0.04 0.02 -0.06 -0.55 8.42 7.87 1ttvA18 LYS 66 HA 0.03 0.08 0.35 -0.75 4.32 4.02 1ttvA18 LYS 66 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 1ttvA18 LYS 66 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 1ttvA18 LYS 66 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1ttvA18 LYS 66 HG3 0.00 0.01 0.03 -0.04 1.46 1.45 1ttvA18 LYS 66 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ttvA18 LYS 66 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 1ttvA18 LYS 66 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ttvA18 LYS 66 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1ttvA18 GLN 67 H 0.01 0.02 -0.15 -0.55 8.47 7.80 1ttvA18 GLN 67 HA 0.07 0.14 0.80 -0.75 4.36 4.62 1ttvA18 GLN 67 HB2 -0.13 -0.02 0.08 -0.04 2.15 2.03 1ttvA18 GLN 67 HB3 -0.15 -0.06 0.00 -0.04 2.02 1.77 1ttvA18 GLN 67 HG2 0.05 0.06 -0.06 -0.04 2.40 2.41 1ttvA18 GLN 67 HG3 -0.01 -0.07 -0.09 -0.04 2.39 2.17 1ttvA18 GLN 67 HE21 -0.08 -0.04 -0.00 -0.04 6.97 6.80 1ttvA18 GLN 67 HE22 -0.12 0.03 -0.03 -0.04 7.69 7.53 1ttvA18 GLN 68 H 0.10 0.17 0.17 -0.55 8.47 8.36 1ttvA18 GLN 68 HA 0.03 0.34 0.61 -0.75 4.36 4.59 1ttvA18 GLN 68 HB2 0.02 -0.05 0.14 -0.04 2.15 2.22 1ttvA18 GLN 68 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.94 1ttvA18 GLN 68 HG2 -0.12 -0.03 0.03 -0.04 2.40 2.23 1ttvA18 GLN 68 HG3 -0.11 0.10 0.01 -0.04 2.39 2.34 1ttvA18 GLN 68 HE21 0.01 0.04 0.06 -0.04 6.97 7.03 1ttvA18 GLN 68 HE22 -0.00 -0.09 0.05 -0.04 7.69 7.61 1ttvA18 HIS 69 H 0.21 0.03 -0.09 -0.55 8.41 8.01 1ttvA18 HIS 69 HA 0.00 0.23 0.64 -0.75 4.63 4.76 1ttvA18 HIS 69 HB2 0.01 -0.04 0.13 -0.04 3.26 3.32 1ttvA18 HIS 69 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 1ttvA18 HIS 69 HD2 -0.01 -0.15 0.01 -0.04 6.97 6.78 1ttvA18 HIS 69 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1ttvA18 ILE 70 H -0.13 0.28 -0.71 -0.55 8.25 7.14 1ttvA18 ILE 70 HA -0.25 0.10 0.96 -0.75 4.18 4.24 1ttvA18 ILE 70 HB -0.15 0.09 0.05 -0.04 1.89 1.84 1ttvA18 ILE 70 HG12 -0.74 -0.15 -0.24 -0.04 1.49 0.33 1ttvA18 ILE 70 HG13 -0.30 0.04 -0.08 -0.04 1.21 0.83 1ttvA18 ILE 70 HG23 -0.16 -0.00 -0.14 -0.04 0.93 0.58 1ttvA18 ILE 70 HD13 -0.46 0.06 -0.17 -0.04 0.88 0.27 1ttvA18 VAL 71 H -0.32 0.43 0.15 -0.55 8.24 7.96 1ttvA18 VAL 71 HA -0.09 0.38 0.92 -0.75 4.13 4.59 1ttvA18 VAL 71 HB -1.01 -0.02 0.11 -0.04 2.12 1.17 1ttvA18 VAL 71 HG13 -0.10 0.02 -0.23 -0.04 0.97 0.61 1ttvA18 VAL 71 HG23 -0.12 0.02 -0.33 -0.04 0.95 0.47 1ttvA18 HIS 72 H 0.04 0.40 0.01 -0.55 8.41 8.32 1ttvA18 HIS 72 HA -0.05 0.08 0.82 -0.75 4.63 4.71 1ttvA18 HIS 72 HB2 -0.03 0.16 0.15 -0.04 3.26 3.51 1ttvA18 HIS 72 HB3 -0.07 -0.14 -0.07 -0.04 3.20 2.88 1ttvA18 HIS 72 HD2 -0.09 -0.03 -0.07 -0.04 6.97 6.73 1ttvA18 HIS 72 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.69 1ttvA18 CYS 73 H -0.02 0.15 -0.20 -0.55 8.50 7.88 1ttvA18 CYS 73 HA -0.18 0.17 0.90 -0.75 4.58 4.71 1ttvA18 CYS 73 HB2 -0.11 -0.06 -0.10 -0.04 2.97 2.65 1ttvA18 CYS 73 HB3 -0.08 -0.06 -0.13 -0.04 2.97 2.66 1ttvA18 SER 74 H -0.06 0.20 0.05 -0.55 8.46 8.11 1ttvA18 SER 74 HA 0.01 0.06 0.46 -0.75 4.49 4.27 1ttvA18 SER 74 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 1ttvA18 SER 74 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1ttvA18 ASN 75 H -0.04 0.10 -0.12 -0.55 8.53 7.92 1ttvA18 ASN 75 HA -0.02 0.15 0.78 -0.75 4.76 4.92 1ttvA18 ASN 75 HB2 -0.03 -0.03 0.06 -0.04 2.88 2.84 1ttvA18 ASN 75 HB3 -0.04 0.03 0.19 -0.04 2.79 2.93 1ttvA18 ASN 75 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 1ttvA18 ASN 75 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 1ttvA18 ASP 76 H -0.01 0.38 0.05 -0.55 8.40 8.26 1ttvA18 ASP 76 HA -0.02 0.21 0.54 -0.75 4.63 4.60 1ttvA18 ASP 76 HB2 -0.04 0.12 -0.48 -0.04 2.71 2.27 1ttvA18 ASP 76 HB3 -0.01 -0.36 -0.03 -0.04 2.70 2.26 1ttvA18 PRO 77 HA -0.01 0.10 0.35 -0.51 4.44 4.38 1ttvA18 PRO 77 HB2 0.02 0.04 -0.07 -0.04 2.28 2.22 1ttvA18 PRO 77 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 1ttvA18 PRO 77 HG2 0.13 0.09 0.04 -0.04 2.03 2.25 1ttvA18 PRO 77 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 1ttvA18 PRO 77 HD2 0.09 0.13 0.18 -0.04 3.68 4.03 1ttvA18 PRO 77 HD3 0.02 0.20 0.14 -0.04 3.65 3.97 1ttvA18 LEU 78 H 0.03 0.11 -0.48 -0.55 8.37 7.47 1ttvA18 LEU 78 HA -0.32 0.10 0.49 -0.75 4.35 3.87 1ttvA18 LEU 78 HB2 0.13 0.03 0.01 -0.04 1.64 1.77 1ttvA18 LEU 78 HB3 -0.09 0.05 -0.04 -0.04 1.64 1.52 1ttvA18 LEU 78 HG -1.45 -0.04 -0.05 -0.04 1.64 0.06 1ttvA18 LEU 78 HD13 -0.29 0.01 -0.05 -0.04 0.93 0.56 1ttvA18 LEU 78 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 1ttvA18 GLY 79 H -0.04 0.12 -0.10 -0.55 8.43 7.87 1ttvA18 GLY 79 HA2 0.03 0.03 0.47 -0.51 4.01 4.03 1ttvA18 GLY 79 HA3 0.02 0.20 0.43 -0.51 4.01 4.15 1ttvA18 GLU 80 H -0.02 0.32 -0.35 -0.55 8.60 8.00 1ttvA18 GLU 80 HA 0.01 0.10 0.48 -0.75 4.29 4.13 1ttvA18 GLU 80 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1ttvA18 GLU 80 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 1ttvA18 GLU 80 HG2 -0.01 -0.10 0.00 -0.04 2.34 2.19 1ttvA18 GLU 80 HG3 -0.02 0.23 -0.08 -0.04 2.34 2.43 1ttvA18 LEU 81 H -0.06 0.15 -0.45 -0.55 8.37 7.47 1ttvA18 LEU 81 HA 0.03 0.08 0.56 -0.75 4.35 4.27 1ttvA18 LEU 81 HB2 -0.04 0.07 0.13 -0.04 1.64 1.75 1ttvA18 LEU 81 HB3 -0.15 -0.00 0.27 -0.04 1.64 1.71 1ttvA18 LEU 81 HG 0.26 0.06 -0.24 -0.04 1.64 1.68 1ttvA18 LEU 81 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 1ttvA18 LEU 81 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.80 1ttvA18 PHE 82 H 0.00 0.62 0.14 -0.55 8.34 8.54 1ttvA18 PHE 82 HA -0.06 0.05 0.33 -0.75 4.62 4.19 1ttvA18 PHE 82 HB2 -0.08 0.02 -0.00 -0.04 3.15 3.05 1ttvA18 PHE 82 HB3 -0.16 -0.03 -0.05 -0.04 3.06 2.78 1ttvA18 PHE 82 HD2 -0.31 -0.01 -0.14 -0.04 7.28 6.78 1ttvA18 PHE 82 HE2 -0.08 -0.01 -0.07 -0.04 7.38 7.17 1ttvA18 PHE 82 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1ttvA18 GLY 83 H 0.10 0.17 -0.60 -0.55 8.43 7.55 1ttvA18 GLY 83 HA2 0.05 0.06 0.20 -0.51 4.01 3.81 1ttvA18 GLY 83 HA3 0.05 0.10 0.61 -0.51 4.01 4.27 1ttvA18 VAL 84 H 0.09 0.37 0.17 -0.55 8.24 8.33 1ttvA18 VAL 84 HA 0.08 0.14 0.63 -0.75 4.13 4.22 1ttvA18 VAL 84 HB 0.16 -0.13 0.05 -0.04 2.12 2.15 1ttvA18 VAL 84 HG13 0.06 0.04 -0.24 -0.04 0.97 0.79 1ttvA18 VAL 84 HG23 0.14 0.01 -0.25 -0.04 0.95 0.81 1ttvA18 GLN 85 H 0.11 0.19 0.10 -0.55 8.47 8.32 1ttvA18 GLN 85 HA 0.09 0.27 0.77 -0.75 4.36 4.74 1ttvA18 GLN 85 HB2 0.06 0.01 0.01 -0.04 2.15 2.19 1ttvA18 GLN 85 HB3 0.05 -0.08 0.04 -0.04 2.02 1.99 1ttvA18 GLN 85 HG2 0.05 -0.09 -0.46 -0.04 2.40 1.86 1ttvA18 GLN 85 HG3 0.04 -0.00 -0.08 -0.04 2.39 2.30 1ttvA18 GLN 85 HE21 0.02 0.05 0.05 -0.04 6.97 7.05 1ttvA18 GLN 85 HE22 0.05 0.40 -0.09 -0.04 7.69 8.01 1ttvA18 GLU 86 H 0.23 0.12 -0.11 -0.55 8.60 8.29 1ttvA18 GLU 86 HA 0.10 0.18 0.53 -0.75 4.29 4.35 1ttvA18 GLU 86 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.01 1ttvA18 GLU 86 HB3 0.12 0.22 0.21 -0.04 1.99 2.50 1ttvA18 GLU 86 HG2 0.10 -0.19 -0.20 -0.04 2.34 2.01 1ttvA18 GLU 86 HG3 0.06 0.01 -0.07 -0.04 2.34 2.30 1ttvA18 PHE 87 H -0.16 0.53 0.16 -0.55 8.34 8.32 1ttvA18 PHE 87 HA 0.04 0.09 0.55 -0.75 4.62 4.55 1ttvA18 PHE 87 HB2 0.08 0.01 0.01 -0.04 3.15 3.20 1ttvA18 PHE 87 HB3 0.09 0.11 -0.25 -0.04 3.06 2.96 1ttvA18 PHE 87 HD2 0.11 -0.03 -0.41 -0.04 7.28 6.92 1ttvA18 PHE 87 HE2 0.14 -0.01 -0.17 -0.04 7.38 7.30 1ttvA18 PHE 87 HZ 0.22 -0.00 -0.12 -0.04 7.32 7.38 1ttvA18 SER 88 H 0.17 0.19 0.14 -0.55 8.46 8.41 1ttvA18 SER 88 HA -0.08 0.19 0.94 -0.75 4.49 4.78 1ttvA18 SER 88 HB2 0.12 -0.08 0.07 -0.04 3.95 4.02 1ttvA18 SER 88 HB3 -0.01 0.05 0.07 -0.04 3.93 4.01 1ttvA18 VAL 89 H 0.04 0.51 0.25 -0.55 8.24 8.48 1ttvA18 VAL 89 HA 0.33 0.07 0.32 -0.75 4.13 4.09 1ttvA18 VAL 89 HB 0.28 0.01 0.05 -0.04 2.12 2.42 1ttvA18 VAL 89 HG13 0.18 0.02 -0.07 -0.04 0.97 1.06 1ttvA18 VAL 89 HG23 0.14 0.06 -0.02 -0.04 0.95 1.08 1ttvA18 LYS 90 H 0.14 0.06 -0.48 -0.55 8.42 7.59 1ttvA18 LYS 90 HA -0.11 0.08 0.33 -0.75 4.32 3.87 1ttvA18 LYS 90 HB2 0.15 -0.01 0.08 -0.04 1.87 2.04 1ttvA18 LYS 90 HB3 0.05 0.02 -0.05 -0.04 1.79 1.77 1ttvA18 LYS 90 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 1ttvA18 LYS 90 HG3 -0.09 0.02 0.10 -0.04 1.46 1.45 1ttvA18 LYS 90 HD2 -0.10 0.03 0.02 -0.04 1.69 1.59 1ttvA18 LYS 90 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 1ttvA18 LYS 90 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 1ttvA18 LYS 90 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1ttvA18 GLU 91 H 0.09 0.30 -0.60 -0.55 8.60 7.84 1ttvA18 GLU 91 HA 0.00 0.17 0.76 -0.75 4.29 4.47 1ttvA18 GLU 91 HB2 0.09 0.12 0.20 -0.04 2.09 2.46 1ttvA18 GLU 91 HB3 0.05 -0.11 0.18 -0.04 1.99 2.07 1ttvA18 GLU 91 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 1ttvA18 GLU 91 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1ttvA18 HIS 92 H -0.07 0.47 -0.12 -0.55 8.41 8.14 1ttvA18 HIS 92 HA 0.08 0.06 0.36 -0.75 4.63 4.39 1ttvA18 HIS 92 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 1ttvA18 HIS 92 HB3 0.04 0.01 0.04 -0.04 3.20 3.24 1ttvA18 HIS 92 HD2 0.02 0.01 0.03 -0.04 6.97 6.98 1ttvA18 HIS 92 HE1 0.06 -0.05 -0.05 -0.04 7.75 7.67 1ttvA18 ARG 93 H 0.09 0.08 -0.43 -0.55 8.46 7.64 1ttvA18 ARG 93 HA 0.05 0.11 0.40 -0.75 4.34 4.15 1ttvA18 ARG 93 HB2 0.02 0.02 0.06 -0.04 1.90 1.95 1ttvA18 ARG 93 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.76 1ttvA18 ARG 93 HG2 0.02 0.02 -0.10 -0.04 1.67 1.56 1ttvA18 ARG 93 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1ttvA18 ARG 93 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1ttvA18 ARG 93 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.18 1ttvA18 ARG 94 H 0.06 0.34 -0.24 -0.55 8.46 8.06 1ttvA18 ARG 94 HA -0.00 0.10 0.47 -0.75 4.34 4.15 1ttvA18 ARG 94 HB2 0.05 0.11 0.22 -0.04 1.90 2.24 1ttvA18 ARG 94 HB3 -0.02 0.01 0.00 -0.04 1.80 1.75 1ttvA18 ARG 94 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 1ttvA18 ARG 94 HG3 0.01 -0.03 0.02 -0.04 1.67 1.64 1ttvA18 ARG 94 HD2 0.05 -0.03 0.05 -0.04 3.22 3.25 1ttvA18 ARG 94 HD3 0.01 0.01 -0.00 -0.04 3.22 3.21 1ttvA18 ILE 95 H 0.05 0.37 -0.01 -0.55 8.25 8.10 1ttvA18 ILE 95 HA -0.26 0.03 0.36 -0.75 4.18 3.55 1ttvA18 ILE 95 HB 0.10 0.07 0.10 -0.04 1.89 2.13 1ttvA18 ILE 95 HG12 0.24 0.00 -0.05 -0.04 1.49 1.64 1ttvA18 ILE 95 HG13 0.03 -0.05 0.00 -0.04 1.21 1.16 1ttvA18 ILE 95 HG23 0.03 0.00 -0.12 -0.04 0.93 0.79 1ttvA18 ILE 95 HD13 0.29 0.01 -0.08 -0.04 0.88 1.06 1ttvA18 TYR 96 H 0.14 0.48 -0.18 -0.55 8.29 8.18 1ttvA18 TYR 96 HA -0.04 -0.01 0.31 -0.75 4.56 4.06 1ttvA18 TYR 96 HB2 -0.00 0.12 0.13 -0.04 3.06 3.27 1ttvA18 TYR 96 HB3 -0.01 0.08 0.02 -0.04 2.98 3.03 1ttvA18 TYR 96 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.01 1ttvA18 TYR 96 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 1ttvA18 ALA 97 H 0.06 0.29 -0.57 -0.55 8.40 7.63 1ttvA18 ALA 97 HA 0.02 0.04 0.52 -0.75 4.34 4.17 1ttvA18 ALA 97 HB3 0.00 0.06 0.12 -0.04 1.41 1.56 1ttvA18 MET 98 H -0.17 0.60 0.04 -0.55 8.47 8.40 1ttvA18 MET 98 HA -0.22 0.07 0.43 -0.75 4.52 4.05 1ttvA18 MET 98 HB2 -0.64 -0.01 0.24 -0.04 2.15 1.70 1ttvA18 MET 98 HB3 -0.84 -0.01 0.01 -0.04 2.03 1.15 1ttvA18 MET 98 HG2 -0.23 0.02 0.01 -0.04 2.63 2.38 1ttvA18 MET 98 HG3 -0.26 0.11 -0.19 -0.04 2.56 2.17 1ttvA18 MET 98 HE3 -0.67 -0.04 -0.13 -0.04 2.10 1.22 1ttvA18 ILE 99 H -0.39 0.61 0.06 -0.55 8.25 7.98 1ttvA18 ILE 99 HA -0.15 0.00 0.31 -0.75 4.18 3.59 1ttvA18 ILE 99 HB -0.09 -0.04 -0.07 -0.04 1.89 1.65 1ttvA18 ILE 99 HG12 -0.15 -0.09 -0.17 -0.04 1.49 1.04 1ttvA18 ILE 99 HG13 -0.23 0.13 0.01 -0.04 1.21 1.07 1ttvA18 ILE 99 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1ttvA18 ILE 99 HD13 -0.34 0.01 -0.13 -0.04 0.88 0.38 1ttvA18 SER 100 H -0.19 0.22 -0.86 -0.55 8.46 7.09 1ttvA18 SER 100 HA -0.14 -0.04 0.37 -0.75 4.49 3.93 1ttvA18 SER 100 HB2 -0.09 0.14 0.26 -0.04 3.95 4.21 1ttvA18 SER 100 HB3 -0.06 -0.07 0.01 -0.04 3.93 3.78 1ttvA18 ARG 101 H -0.10 0.53 -0.17 -0.55 8.46 8.17 1ttvA18 ARG 101 HA -0.03 0.06 0.55 -0.75 4.34 4.16 1ttvA18 ARG 101 HB2 -0.06 0.11 0.11 -0.04 1.90 2.02 1ttvA18 ARG 101 HB3 -0.03 -0.08 0.15 -0.04 1.80 1.80 1ttvA18 ARG 101 HG2 -0.03 -0.09 0.06 -0.04 1.67 1.56 1ttvA18 ARG 101 HG3 -0.06 0.16 0.14 -0.04 1.67 1.87 1ttvA18 ARG 101 HD2 -0.07 -0.01 -0.11 -0.04 3.22 2.98 1ttvA18 ARG 101 HD3 -0.08 0.02 0.08 -0.04 3.22 3.20 1ttvA18 ASN 102 H -0.06 0.27 -0.61 -0.55 8.53 7.59 1ttvA18 ASN 102 HA 0.00 0.14 0.68 -0.75 4.76 4.82 1ttvA18 ASN 102 HB2 0.01 0.09 0.14 -0.04 2.88 3.07 1ttvA18 ASN 102 HB3 0.04 -0.20 0.22 -0.04 2.79 2.80 1ttvA18 ASN 102 HD21 0.27 -0.11 -0.08 -0.04 7.03 7.07 1ttvA18 ASN 102 HD22 0.25 0.03 -0.27 -0.04 7.74 7.71 1ttvA18 LEU 103 H -0.02 0.32 -0.73 -0.55 8.37 7.39 1ttvA18 LEU 103 HA 0.00 0.24 0.98 -0.75 4.35 4.81 1ttvA18 LEU 103 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 1ttvA18 LEU 103 HB3 -0.00 -0.21 0.02 -0.04 1.64 1.41 1ttvA18 LEU 103 HG -0.05 0.13 -0.08 -0.04 1.64 1.60 1ttvA18 LEU 103 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 1ttvA18 LEU 103 HD23 -0.03 -0.06 -0.28 -0.04 0.89 0.48 1ttvA18 VAL 104 H 0.01 0.42 0.20 -0.55 8.24 8.31 1ttvA18 VAL 104 HA 0.00 0.06 0.39 -0.75 4.13 3.83 1ttvA18 VAL 104 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1ttvA18 VAL 104 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 1ttvA18 VAL 104 HG23 0.01 0.07 0.10 -0.04 0.95 1.09 1ttvA18 SER 105 H 0.01 0.04 0.08 -0.55 8.46 8.04 1ttvA18 SER 105 HA -0.00 0.25 0.89 -0.75 4.49 4.87 1ttvA18 SER 105 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1ttvA18 SER 105 HB3 -0.00 -0.00 -0.09 -0.04 3.93 3.79 1ttvA18 ALA 106 H -0.00 0.17 0.07 -0.55 8.40 8.09 1ttvA18 ALA 106 HA 0.00 0.16 0.95 -0.75 4.34 4.70 1ttvA18 ALA 106 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1ttvA18 ASN 107 H 0.00 0.26 0.10 -0.55 8.53 8.35 1ttvA18 ASN 107 HA -0.00 0.05 0.57 -0.75 4.76 4.63 1ttvA18 ASN 107 HB2 -0.00 0.05 0.08 -0.04 2.88 2.96 1ttvA18 ASN 107 HB3 -0.00 -0.16 0.03 -0.04 2.79 2.62 1ttvA18 ASN 107 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 1ttvA18 ASN 107 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1ttvA18 VAL 108 H -0.00 0.17 0.21 -0.55 8.24 8.07 1ttvA18 VAL 108 HA 0.01 0.13 0.93 -0.75 4.13 4.44 1ttvA18 VAL 108 HB 0.00 0.06 -0.08 -0.04 2.12 2.06 1ttvA18 VAL 108 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.78 1ttvA18 VAL 108 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1ttvA18 LYS 109 H 0.00 0.09 0.11 -0.55 8.42 8.07 1ttvA18 LYS 109 HA -0.00 0.04 0.58 -0.75 4.32 4.19 1ttvA18 LYS 109 HB2 0.01 -0.09 0.09 -0.04 1.87 1.84 1ttvA18 LYS 109 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1ttvA18 LYS 109 HG2 0.00 -0.03 0.16 -0.04 1.46 1.55 1ttvA18 LYS 109 HG3 0.00 -0.06 0.18 -0.04 1.46 1.53 1ttvA18 LYS 109 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1ttvA18 LYS 109 HD3 -0.00 0.05 -0.11 -0.04 1.68 1.58 1ttvA18 LYS 109 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1ttvA18 LYS 109 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1ttvA18 GLU 110 H -0.01 0.13 0.28 -0.55 8.60 8.47 1ttvA18 GLU 110 HA -0.01 0.20 0.91 -0.75 4.29 4.64 1ttvA18 GLU 110 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1ttvA18 GLU 110 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 1ttvA18 GLU 110 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 1ttvA18 GLU 110 HG3 -0.01 0.08 -0.09 -0.04 2.34 2.28 1ttvA18 SER 111 H -0.01 0.20 0.10 -0.55 8.46 8.20 1ttvA18 SER 111 HA -0.01 0.18 0.96 -0.75 4.49 4.86 1ttvA18 SER 111 HB2 -0.01 0.00 0.01 -0.04 3.95 3.90 1ttvA18 SER 111 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 1ttvA18 SER 112 H -0.02 0.27 0.05 -0.55 8.46 8.22 1ttvA18 SER 112 HA -0.02 0.16 0.90 -0.75 4.49 4.77 1ttvA18 SER 112 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 1ttvA18 SER 112 HB3 -0.02 0.05 0.02 -0.04 3.93 3.93 1ttvA18 GLU 113 H -0.04 0.19 0.12 -0.55 8.60 8.32 1ttvA18 GLU 113 HA -0.06 0.17 0.93 -0.75 4.29 4.58 1ttvA18 GLU 113 HB2 -0.06 0.00 0.04 -0.04 2.09 2.03 1ttvA18 GLU 113 HB3 -0.09 0.06 0.03 -0.04 1.99 1.94 1ttvA18 GLU 113 HG2 -0.03 -0.10 -0.25 -0.04 2.34 1.92 1ttvA18 GLU 113 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.24 1ttvA18 ASP 114 H -0.15 0.16 0.18 -0.55 8.40 8.04 1ttvA18 ASP 114 HA -0.13 0.20 0.88 -0.75 4.63 4.82 1ttvA18 ASP 114 HB2 -0.14 0.02 -0.06 -0.04 2.71 2.49 1ttvA18 ASP 114 HB3 -0.08 0.05 -0.03 -0.04 2.70 2.60 1ttvA18 ILE 115 H -0.16 0.23 0.10 -0.55 8.25 7.88 1ttvA18 ILE 115 HA -0.37 0.12 0.97 -0.75 4.18 4.13 1ttvA18 ILE 115 HB -0.08 0.04 0.18 -0.04 1.89 2.00 1ttvA18 ILE 115 HG12 -0.11 -0.00 -0.19 -0.04 1.49 1.14 1ttvA18 ILE 115 HG13 -0.07 0.03 -0.03 -0.04 1.21 1.11 1ttvA18 ILE 115 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1ttvA18 ILE 115 HD13 -0.12 0.02 -0.14 -0.04 0.88 0.61 1ttvA18 PHE 116 H -0.79 0.19 0.11 -0.55 8.34 7.31 1ttvA18 PHE 116 HA -0.00 0.24 0.77 -0.75 4.62 4.88 1ttvA18 PHE 116 HB2 -0.00 0.04 0.00 -0.04 3.15 3.15 1ttvA18 PHE 116 HB3 -0.00 0.03 0.00 -0.04 3.06 3.05 1ttvA18 PHE 116 HD2 -0.00 -0.11 0.03 -0.04 7.28 7.15 1ttvA18 PHE 116 HE2 -0.00 0.02 0.05 -0.04 7.38 7.40 1ttvA18 PHE 116 HZ -0.00 0.01 0.05 -0.04 7.32 7.33 1ttvA18 GLY 117 H 0.26 -0.01 0.02 -0.55 8.43 8.15 1ttvA18 GLY 117 HA2 0.14 0.01 0.26 -0.51 4.01 3.91 1ttvA18 GLY 117 HA3 0.10 0.11 0.34 -0.51 4.01 4.04 1ttvA18 ASN 118 H 0.31 0.03 -0.18 -0.55 8.53 8.14 1ttvA18 ASN 118 HA -0.01 0.21 0.92 -0.75 4.76 5.13 1ttvA18 ASN 118 HB2 -0.07 0.12 -0.16 -0.04 2.88 2.73 1ttvA18 ASN 118 HB3 -0.39 -0.07 0.02 -0.04 2.79 2.30 1ttvA18 ASN 118 HD21 -0.04 0.05 0.09 -0.04 7.03 7.09 1ttvA18 ASN 118 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1ttvA18 VAL 119 H -0.02 0.27 0.01 -0.55 8.24 7.95 1ttvA18 VAL 119 HA -0.03 0.25 0.72 -0.75 4.13 4.31 1ttvA18 VAL 119 HB 0.00 0.03 0.02 -0.04 2.12 2.13 1ttvA18 VAL 119 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1ttvA18 VAL 119 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.65