============================================================================= 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 -25.965 12.300 -7.481 -99.200 -91.000 PHE 32 1.000 -1.186 7.739 3.621 -99.200 -91.000 TYR 39 0.840 1.228 6.888 -6.995 -99.200 -91.000 HIS 40 0.900 1.066 6.725 -0.893 -99.200 -91.000 TYR 44 0.840 8.159 -0.096 1.400 -99.200 -91.000 TYR 51 0.840 13.536 -3.760 -8.381 -99.200 -91.000 HIS 57 0.900 7.055 -11.915 -12.845 -99.200 -91.000 HIS 60 0.900 13.790 -12.623 -4.752 -99.200 -91.000 PHE 70 1.000 2.240 -7.045 2.524 -99.200 -91.000 PHE 75 1.000 5.285 -9.529 -1.916 -99.200 -91.000 HIS 80 0.900 -2.247 -6.787 -10.223 -99.200 -91.000 TYR 84 0.840 -6.436 -4.454 -5.041 -99.200 -91.000 PHE 104 1.000 -5.170 25.469 5.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttvA17 ASN 13 HA 0.06 -0.10 0.21 -0.75 4.76 4.17 1ttvA17 ASN 13 HB2 0.04 0.08 -0.04 -0.04 2.88 2.92 1ttvA17 ASN 13 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 1ttvA17 ASN 13 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 1ttvA17 ASN 13 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 1ttvA17 HIS 14 H 0.15 0.07 0.07 -0.55 8.41 8.15 1ttvA17 HIS 14 HA -0.00 0.13 0.65 -0.75 4.63 4.66 1ttvA17 HIS 14 HB2 -0.00 0.02 0.08 -0.04 3.26 3.32 1ttvA17 HIS 14 HB3 -0.00 -0.06 -0.08 -0.04 3.20 3.01 1ttvA17 HIS 14 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.92 1ttvA17 HIS 14 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 1ttvA17 ILE 15 H -0.09 0.08 0.12 -0.55 8.25 7.81 1ttvA17 ILE 15 HA 0.01 0.24 0.51 -0.75 4.18 4.19 1ttvA17 ILE 15 HB -0.04 -0.03 -0.03 -0.04 1.89 1.75 1ttvA17 ILE 15 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.41 1ttvA17 ILE 15 HG13 -0.07 -0.00 0.02 -0.04 1.21 1.11 1ttvA17 ILE 15 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1ttvA17 ILE 15 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.77 1ttvA17 SER 16 H 0.00 0.05 -0.02 -0.55 8.46 7.95 1ttvA17 SER 16 HA 0.04 0.02 0.35 -0.75 4.49 4.15 1ttvA17 SER 16 HB2 0.02 0.08 0.26 -0.04 3.95 4.27 1ttvA17 SER 16 HB3 0.03 -0.00 0.01 -0.04 3.93 3.93 1ttvA17 THR 17 H 0.01 0.68 0.18 -0.55 8.28 8.60 1ttvA17 THR 17 HA -0.00 0.09 0.50 -0.75 4.39 4.23 1ttvA17 THR 17 HB 0.00 0.11 -0.08 -0.04 4.32 4.32 1ttvA17 THR 17 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.17 1ttvA17 SER 18 H 0.00 0.18 0.17 -0.55 8.46 8.27 1ttvA17 SER 18 HA -0.01 0.11 0.97 -0.75 4.49 4.81 1ttvA17 SER 18 HB2 -0.01 0.10 0.11 -0.04 3.95 4.12 1ttvA17 SER 18 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 1ttvA17 ASP 19 H -0.00 0.20 0.10 -0.55 8.40 8.15 1ttvA17 ASP 19 HA -0.00 0.13 0.36 -0.75 4.63 4.37 1ttvA17 ASP 19 HB2 -0.00 0.02 0.02 -0.04 2.71 2.70 1ttvA17 ASP 19 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 1ttvA17 GLN 20 H -0.00 -0.02 -0.28 -0.55 8.47 7.63 1ttvA17 GLN 20 HA 0.01 0.01 0.53 -0.75 4.36 4.15 1ttvA17 GLN 20 HB2 0.00 -0.03 0.08 -0.04 2.15 2.17 1ttvA17 GLN 20 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1ttvA17 GLN 20 HG2 -0.00 0.07 -0.26 -0.04 2.40 2.17 1ttvA17 GLN 20 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 1ttvA17 GLN 20 HE21 0.00 -0.01 0.03 -0.04 6.97 6.96 1ttvA17 GLN 20 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1ttvA17 GLU 21 H 0.01 0.09 0.21 -0.55 8.60 8.36 1ttvA17 GLU 21 HA -0.00 0.11 0.55 -0.75 4.29 4.20 1ttvA17 GLU 21 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 1ttvA17 GLU 21 HB3 0.00 -0.04 0.19 -0.04 1.99 2.10 1ttvA17 GLU 21 HG2 0.00 0.12 0.03 -0.04 2.34 2.45 1ttvA17 GLU 21 HG3 0.01 0.11 -0.57 -0.04 2.34 1.85 1ttvA17 LYS 22 H 0.01 0.09 0.11 -0.55 8.42 8.07 1ttvA17 LYS 22 HA 0.01 0.19 0.77 -0.75 4.32 4.53 1ttvA17 LYS 22 HB2 0.02 0.07 0.08 -0.04 1.87 1.99 1ttvA17 LYS 22 HB3 0.01 0.11 -0.16 -0.04 1.79 1.71 1ttvA17 LYS 22 HG2 0.03 -0.11 -0.03 -0.04 1.46 1.30 1ttvA17 LYS 22 HG3 0.02 0.08 -0.00 -0.04 1.46 1.52 1ttvA17 LYS 22 HD2 0.02 0.14 0.03 -0.04 1.69 1.84 1ttvA17 LYS 22 HD3 0.01 -0.27 0.14 -0.04 1.68 1.52 1ttvA17 LYS 22 HE2 0.03 -0.13 0.16 -0.04 2.99 3.00 1ttvA17 LYS 22 HE3 0.03 0.07 0.05 -0.04 2.99 3.10 1ttvA17 LEU 23 H 0.01 0.22 0.14 -0.55 8.37 8.19 1ttvA17 LEU 23 HA 0.04 0.03 0.88 -0.75 4.35 4.54 1ttvA17 LEU 23 HB2 -0.00 0.06 -0.22 -0.04 1.64 1.44 1ttvA17 LEU 23 HB3 0.01 -0.03 -0.30 -0.04 1.64 1.28 1ttvA17 LEU 23 HG -0.00 -0.15 -0.53 -0.04 1.64 0.92 1ttvA17 LEU 23 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 1ttvA17 LEU 23 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 1ttvA17 VAL 24 H 0.07 0.58 0.12 -0.55 8.24 8.46 1ttvA17 VAL 24 HA 0.04 0.24 0.91 -0.75 4.13 4.56 1ttvA17 VAL 24 HB 0.05 0.05 0.01 -0.04 2.12 2.19 1ttvA17 VAL 24 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 1ttvA17 VAL 24 HG23 0.07 -0.07 0.04 -0.04 0.95 0.95 1ttvA17 GLN 25 H 0.04 0.52 0.19 -0.55 8.47 8.67 1ttvA17 GLN 25 HA 0.08 0.20 1.10 -0.75 4.36 4.99 1ttvA17 GLN 25 HB2 0.02 -0.02 -0.11 -0.04 2.15 2.00 1ttvA17 GLN 25 HB3 0.02 -0.23 0.29 -0.04 2.02 2.06 1ttvA17 GLN 25 HG2 0.02 -0.06 0.02 -0.04 2.40 2.33 1ttvA17 GLN 25 HG3 0.04 0.30 -0.13 -0.04 2.39 2.56 1ttvA17 GLN 25 HE21 0.02 0.04 -0.05 -0.04 6.97 6.94 1ttvA17 GLN 25 HE22 0.00 -0.11 -0.11 -0.04 7.69 7.43 1ttvA17 PRO 26 HA 0.02 0.07 0.33 -0.51 4.44 4.34 1ttvA17 PRO 26 HB2 0.00 0.06 -0.16 -0.04 2.28 2.14 1ttvA17 PRO 26 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.93 1ttvA17 PRO 26 HG2 0.06 0.06 -0.07 -0.04 2.03 2.04 1ttvA17 PRO 26 HG3 0.05 -0.00 -0.06 -0.04 2.03 1.98 1ttvA17 PRO 26 HD2 0.19 0.37 0.24 -0.04 3.68 4.44 1ttvA17 PRO 26 HD3 0.17 0.15 0.04 -0.04 3.65 3.97 1ttvA17 THR 27 H -0.02 0.05 0.13 -0.55 8.28 7.89 1ttvA17 THR 27 HA -0.01 0.26 0.65 -0.75 4.39 4.54 1ttvA17 THR 27 HB -0.03 -0.01 0.17 -0.04 4.32 4.42 1ttvA17 THR 27 HG23 -0.01 0.03 0.14 -0.04 1.22 1.34 1ttvA17 PRO 28 HA -0.01 0.09 0.34 -0.51 4.44 4.35 1ttvA17 PRO 28 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.25 1ttvA17 PRO 28 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1ttvA17 PRO 28 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1ttvA17 PRO 28 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1ttvA17 PRO 28 HD2 -0.02 0.14 0.29 -0.04 3.68 4.05 1ttvA17 PRO 28 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1ttvA17 LEU 29 H -0.05 0.07 -0.55 -0.55 8.37 7.29 1ttvA17 LEU 29 HA -0.06 0.13 0.52 -0.75 4.35 4.19 1ttvA17 LEU 29 HB2 -0.07 0.05 0.05 -0.04 1.64 1.63 1ttvA17 LEU 29 HB3 -0.11 -0.06 0.09 -0.04 1.64 1.52 1ttvA17 LEU 29 HG -0.15 -0.01 -0.19 -0.04 1.64 1.25 1ttvA17 LEU 29 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1ttvA17 LEU 29 HD23 -0.10 0.05 -0.05 -0.04 0.89 0.75 1ttvA17 LEU 30 H -0.11 0.07 -0.02 -0.55 8.37 7.76 1ttvA17 LEU 30 HA -0.24 0.04 0.33 -0.75 4.35 3.72 1ttvA17 LEU 30 HB2 -0.14 0.02 0.14 -0.04 1.64 1.62 1ttvA17 LEU 30 HB3 -0.08 -0.02 0.08 -0.04 1.64 1.59 1ttvA17 LEU 30 HG -0.12 0.01 -0.11 -0.04 1.64 1.39 1ttvA17 LEU 30 HD13 -0.21 -0.00 0.01 -0.04 0.93 0.69 1ttvA17 LEU 30 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1ttvA17 LEU 31 H -0.07 0.76 -0.39 -0.55 8.37 8.12 1ttvA17 LEU 31 HA -0.05 0.02 0.27 -0.75 4.35 3.83 1ttvA17 LEU 31 HB2 -0.02 0.06 -0.05 -0.04 1.64 1.59 1ttvA17 LEU 31 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 1ttvA17 LEU 31 HG 0.05 0.04 -0.19 -0.04 1.64 1.50 1ttvA17 LEU 31 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1ttvA17 LEU 31 HD23 0.18 0.03 0.04 -0.04 0.89 1.10 1ttvA17 SER 32 H -0.06 0.44 -0.15 -0.55 8.46 8.14 1ttvA17 SER 32 HA -0.03 0.01 0.33 -0.75 4.49 4.05 1ttvA17 SER 32 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 1ttvA17 SER 32 HB3 -0.05 0.14 0.13 -0.04 3.93 4.11 1ttvA17 LEU 33 H -0.19 0.36 -0.49 -0.55 8.37 7.50 1ttvA17 LEU 33 HA -0.15 0.03 0.34 -0.75 4.35 3.82 1ttvA17 LEU 33 HB2 -0.65 0.06 0.01 -0.04 1.64 1.02 1ttvA17 LEU 33 HB3 -2.32 -0.07 0.02 -0.04 1.64 -0.78 1ttvA17 LEU 33 HG -0.33 0.12 0.15 -0.04 1.64 1.54 1ttvA17 LEU 33 HD13 -0.47 -0.05 -0.10 -0.04 0.93 0.26 1ttvA17 LEU 33 HD23 -0.17 -0.05 -0.10 -0.04 0.89 0.52 1ttvA17 LEU 34 H -0.23 0.52 -0.15 -0.55 8.37 7.97 1ttvA17 LEU 34 HA -0.21 -0.00 0.41 -0.75 4.35 3.80 1ttvA17 LEU 34 HB2 -0.34 0.17 0.11 -0.04 1.64 1.53 1ttvA17 LEU 34 HB3 -0.79 -0.10 -0.04 -0.04 1.64 0.67 1ttvA17 LEU 34 HG -0.26 0.21 0.05 -0.04 1.64 1.60 1ttvA17 LEU 34 HD13 -0.37 -0.03 -0.13 -0.04 0.93 0.36 1ttvA17 LEU 34 HD23 -0.16 -0.04 -0.05 -0.04 0.89 0.60 1ttvA17 LYS 35 H -0.10 0.71 -0.02 -0.55 8.42 8.45 1ttvA17 LYS 35 HA -0.02 0.08 0.35 -0.75 4.32 3.98 1ttvA17 LYS 35 HB2 -0.02 0.13 0.18 -0.04 1.87 2.12 1ttvA17 LYS 35 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 1ttvA17 LYS 35 HG2 -0.00 0.04 -0.29 -0.04 1.46 1.16 1ttvA17 LYS 35 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1ttvA17 LYS 35 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1ttvA17 LYS 35 HD3 0.07 -0.05 -0.15 -0.04 1.68 1.51 1ttvA17 LYS 35 HE2 0.06 -0.04 -0.26 -0.04 2.99 2.71 1ttvA17 LYS 35 HE3 0.09 0.05 -0.17 -0.04 2.99 2.93 1ttvA17 SER 36 H -0.00 0.45 -0.46 -0.55 8.46 7.90 1ttvA17 SER 36 HA 0.02 0.11 0.70 -0.75 4.49 4.57 1ttvA17 SER 36 HB2 0.08 0.09 0.08 -0.04 3.95 4.16 1ttvA17 SER 36 HB3 0.11 0.01 -0.04 -0.04 3.93 3.96 1ttvA17 ALA 37 H 0.01 0.21 -0.20 -0.55 8.40 7.88 1ttvA17 ALA 37 HA 0.08 0.08 0.46 -0.75 4.34 4.20 1ttvA17 ALA 37 HB3 0.09 -0.03 0.08 -0.04 1.41 1.51 1ttvA17 GLY 38 H -0.03 0.22 -0.44 -0.55 8.43 7.63 1ttvA17 GLY 38 HA2 0.02 0.04 0.18 -0.51 4.01 3.74 1ttvA17 GLY 38 HA3 0.06 0.14 0.90 -0.51 4.01 4.60 1ttvA17 ALA 39 H -0.10 0.31 0.08 -0.55 8.40 8.15 1ttvA17 ALA 39 HA -0.02 0.12 0.82 -0.75 4.34 4.51 1ttvA17 ALA 39 HB3 -0.29 0.02 -0.26 -0.04 1.41 0.84 1ttvA17 GLN 40 H 0.18 0.08 0.10 -0.55 8.47 8.29 1ttvA17 GLN 40 HA 0.05 0.28 0.87 -0.75 4.36 4.80 1ttvA17 GLN 40 HB2 0.04 0.02 -0.11 -0.04 2.15 2.07 1ttvA17 GLN 40 HB3 0.02 -0.04 0.02 -0.04 2.02 1.97 1ttvA17 GLN 40 HG2 0.02 -0.06 0.06 -0.04 2.40 2.38 1ttvA17 GLN 40 HG3 0.03 0.09 0.08 -0.04 2.39 2.54 1ttvA17 GLN 40 HE21 0.03 0.09 -0.09 -0.04 6.97 6.96 1ttvA17 GLN 40 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.60 1ttvA17 LYS 41 H 0.17 0.08 -0.01 -0.55 8.42 8.10 1ttvA17 LYS 41 HA -0.09 0.23 0.78 -0.75 4.32 4.49 1ttvA17 LYS 41 HB2 -0.34 -0.19 0.18 -0.04 1.87 1.48 1ttvA17 LYS 41 HB3 -0.20 0.08 -0.07 -0.04 1.79 1.56 1ttvA17 LYS 41 HG2 -1.95 0.00 -0.23 -0.04 1.46 -0.75 1ttvA17 LYS 41 HG3 -0.67 0.16 0.03 -0.04 1.46 0.94 1ttvA17 LYS 41 HD2 -0.12 0.06 -0.19 -0.04 1.69 1.40 1ttvA17 LYS 41 HD3 0.06 -0.25 0.03 -0.04 1.68 1.48 1ttvA17 LYS 41 HE2 -0.21 0.03 0.01 -0.04 2.99 2.78 1ttvA17 LYS 41 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.90 1ttvA17 GLU 42 H -0.17 0.10 0.15 -0.55 8.60 8.13 1ttvA17 GLU 42 HA 0.10 0.20 0.73 -0.75 4.29 4.57 1ttvA17 GLU 42 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 1ttvA17 GLU 42 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1ttvA17 GLU 42 HG2 -0.08 -0.06 0.04 -0.04 2.34 2.20 1ttvA17 GLU 42 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.27 1ttvA17 THR 43 H -0.31 -0.02 0.08 -0.55 8.28 7.49 1ttvA17 THR 43 HA 0.04 0.28 1.04 -0.75 4.39 5.00 1ttvA17 THR 43 HB -0.12 -0.05 -0.09 -0.04 4.32 4.02 1ttvA17 THR 43 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.92 1ttvA17 PHE 44 H 0.22 0.68 0.31 -0.55 8.34 8.99 1ttvA17 PHE 44 HA 0.04 0.13 0.79 -0.75 4.62 4.82 1ttvA17 PHE 44 HB2 0.08 0.01 -0.10 -0.04 3.15 3.09 1ttvA17 PHE 44 HB3 0.13 -0.08 -0.03 -0.04 3.06 3.04 1ttvA17 PHE 44 HD2 0.13 0.01 -0.23 -0.04 7.28 7.15 1ttvA17 PHE 44 HE2 -0.06 0.02 -0.19 -0.04 7.38 7.11 1ttvA17 PHE 44 HZ -0.07 0.09 -0.11 -0.04 7.32 7.18 1ttvA17 THR 45 H 0.14 0.16 0.17 -0.55 8.28 8.21 1ttvA17 THR 45 HA 0.07 0.06 0.78 -0.75 4.39 4.55 1ttvA17 THR 45 HB 0.04 0.07 0.23 -0.04 4.32 4.62 1ttvA17 THR 45 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1ttvA17 MET 46 H 0.05 0.26 0.17 -0.55 8.47 8.40 1ttvA17 MET 46 HA 0.02 0.08 0.31 -0.75 4.52 4.18 1ttvA17 MET 46 HB2 0.06 0.03 0.15 -0.04 2.15 2.35 1ttvA17 MET 46 HB3 0.06 0.04 -0.03 -0.04 2.03 2.07 1ttvA17 MET 46 HG2 0.13 0.05 0.00 -0.04 2.63 2.78 1ttvA17 MET 46 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.53 1ttvA17 MET 46 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 1ttvA17 LYS 47 H 0.03 0.06 -0.34 -0.55 8.42 7.61 1ttvA17 LYS 47 HA 0.01 0.10 0.34 -0.75 4.32 4.02 1ttvA17 LYS 47 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 1ttvA17 LYS 47 HB3 -0.03 0.05 -0.00 -0.04 1.79 1.77 1ttvA17 LYS 47 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 1ttvA17 LYS 47 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1ttvA17 LYS 47 HD2 0.03 0.06 -0.02 -0.04 1.69 1.71 1ttvA17 LYS 47 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 1ttvA17 LYS 47 HE2 0.03 -0.11 0.01 -0.04 2.99 2.88 1ttvA17 LYS 47 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1ttvA17 GLU 48 H 0.01 0.05 -0.05 -0.55 8.60 8.07 1ttvA17 GLU 48 HA -0.21 0.08 0.37 -0.75 4.29 3.77 1ttvA17 GLU 48 HB2 0.21 -0.07 0.14 -0.04 2.09 2.33 1ttvA17 GLU 48 HB3 0.33 0.06 -0.01 -0.04 1.99 2.34 1ttvA17 GLU 48 HG2 0.17 0.05 0.05 -0.04 2.34 2.57 1ttvA17 GLU 48 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 1ttvA17 VAL 49 H 0.04 0.62 -0.33 -0.55 8.24 8.03 1ttvA17 VAL 49 HA 0.00 0.02 0.28 -0.75 4.13 3.68 1ttvA17 VAL 49 HB -0.01 0.04 0.01 -0.04 2.12 2.13 1ttvA17 VAL 49 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1ttvA17 VAL 49 HG23 0.13 -0.06 -0.40 -0.04 0.95 0.58 1ttvA17 LEU 50 H -0.06 0.81 -0.00 -0.55 8.37 8.57 1ttvA17 LEU 50 HA -0.10 -0.04 0.35 -0.75 4.35 3.81 1ttvA17 LEU 50 HB2 -0.10 0.27 0.16 -0.04 1.64 1.92 1ttvA17 LEU 50 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1ttvA17 LEU 50 HG -0.33 -0.04 0.01 -0.04 1.64 1.24 1ttvA17 LEU 50 HD13 -0.66 -0.01 -0.04 -0.04 0.93 0.18 1ttvA17 LEU 50 HD23 -0.20 -0.01 0.04 -0.04 0.89 0.68 1ttvA17 TYR 51 H -0.06 0.28 -0.79 -0.55 8.29 7.17 1ttvA17 TYR 51 HA -0.10 0.03 0.55 -0.75 4.56 4.28 1ttvA17 TYR 51 HB2 -0.15 0.01 0.01 -0.04 3.06 2.88 1ttvA17 TYR 51 HB3 -0.44 0.09 0.24 -0.04 2.98 2.83 1ttvA17 TYR 51 HD2 -0.12 0.01 -0.07 -0.04 7.15 6.93 1ttvA17 TYR 51 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1ttvA17 HIS 52 H -0.49 0.72 0.15 -0.55 8.41 8.24 1ttvA17 HIS 52 HA -0.05 0.11 0.37 -0.75 4.63 4.31 1ttvA17 HIS 52 HB2 -0.12 -0.02 0.02 -0.04 3.26 3.10 1ttvA17 HIS 52 HB3 -0.05 0.03 -0.04 -0.04 3.20 3.10 1ttvA17 HIS 52 HD2 0.19 0.09 -0.12 -0.04 6.97 7.08 1ttvA17 HIS 52 HE1 0.14 -0.15 -0.18 -0.04 7.75 7.52 1ttvA17 LEU 53 H 0.01 0.52 -0.22 -0.55 8.37 8.13 1ttvA17 LEU 53 HA 0.11 -0.02 0.30 -0.75 4.35 3.99 1ttvA17 LEU 53 HB2 -0.01 0.20 0.06 -0.04 1.64 1.85 1ttvA17 LEU 53 HB3 0.04 0.03 -0.07 -0.04 1.64 1.60 1ttvA17 LEU 53 HG 0.13 -0.06 -0.02 -0.04 1.64 1.66 1ttvA17 LEU 53 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.76 1ttvA17 LEU 53 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1ttvA17 GLY 54 H -0.06 0.40 -0.37 -0.55 8.43 7.86 1ttvA17 GLY 54 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 1ttvA17 GLY 54 HA3 -0.09 0.11 0.34 -0.51 4.01 3.86 1ttvA17 GLN 55 H -0.10 0.40 -0.21 -0.55 8.47 8.02 1ttvA17 GLN 55 HA -0.04 0.02 0.56 -0.75 4.36 4.14 1ttvA17 GLN 55 HB2 -0.02 0.14 0.21 -0.04 2.15 2.44 1ttvA17 GLN 55 HB3 -0.01 0.00 0.11 -0.04 2.02 2.09 1ttvA17 GLN 55 HG2 -0.16 -0.07 0.00 -0.04 2.40 2.13 1ttvA17 GLN 55 HG3 -0.43 0.06 0.03 -0.04 2.39 2.01 1ttvA17 GLN 55 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 1ttvA17 GLN 55 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1ttvA17 TYR 56 H 0.14 0.64 -0.06 -0.55 8.29 8.46 1ttvA17 TYR 56 HA 0.00 0.09 0.44 -0.75 4.56 4.34 1ttvA17 TYR 56 HB2 -0.00 0.05 -0.07 -0.04 3.06 3.00 1ttvA17 TYR 56 HB3 0.02 0.05 0.18 -0.04 2.98 3.18 1ttvA17 TYR 56 HD2 0.02 0.12 -0.02 -0.04 7.15 7.23 1ttvA17 TYR 56 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 1ttvA17 ILE 57 H 0.15 0.73 -0.00 -0.55 8.25 8.58 1ttvA17 ILE 57 HA -0.13 -0.02 0.38 -0.75 4.18 3.65 1ttvA17 ILE 57 HB 0.10 0.12 0.12 -0.04 1.89 2.20 1ttvA17 ILE 57 HG12 0.28 -0.09 -0.02 -0.04 1.49 1.62 1ttvA17 ILE 57 HG13 0.24 0.31 0.07 -0.04 1.21 1.80 1ttvA17 ILE 57 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 1ttvA17 ILE 57 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.96 1ttvA17 MET 58 H 0.05 0.43 -0.12 -0.55 8.47 8.29 1ttvA17 MET 58 HA 0.35 -0.03 0.38 -0.75 4.52 4.46 1ttvA17 MET 58 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 1ttvA17 MET 58 HB3 0.03 0.02 0.16 -0.04 2.03 2.20 1ttvA17 MET 58 HG2 0.01 0.02 0.20 -0.04 2.63 2.82 1ttvA17 MET 58 HG3 0.02 0.07 -0.15 -0.04 2.56 2.46 1ttvA17 MET 58 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1ttvA17 ALA 59 H -0.04 0.24 -0.68 -0.55 8.40 7.38 1ttvA17 ALA 59 HA -0.02 0.04 0.52 -0.75 4.34 4.13 1ttvA17 ALA 59 HB3 -0.05 0.02 0.15 -0.04 1.41 1.49 1ttvA17 LYS 60 H -0.29 0.70 0.15 -0.55 8.42 8.43 1ttvA17 LYS 60 HA -0.15 0.03 0.42 -0.75 4.32 3.87 1ttvA17 LYS 60 HB2 -0.52 0.03 0.11 -0.04 1.87 1.45 1ttvA17 LYS 60 HB3 -0.23 -0.06 -0.02 -0.04 1.79 1.45 1ttvA17 LYS 60 HG2 -0.51 -0.13 0.01 -0.04 1.46 0.78 1ttvA17 LYS 60 HG3 -0.17 -0.01 0.05 -0.04 1.46 1.29 1ttvA17 LYS 60 HD2 -0.22 -0.03 -0.06 -0.04 1.69 1.34 1ttvA17 LYS 60 HD3 -0.83 0.17 0.10 -0.04 1.68 1.08 1ttvA17 LYS 60 HE2 0.15 0.04 -0.02 -0.04 2.99 3.11 1ttvA17 LYS 60 HE3 0.14 -0.09 -0.01 -0.04 2.99 2.98 1ttvA17 GLN 61 H -0.14 0.44 -0.46 -0.55 8.47 7.76 1ttvA17 GLN 61 HA -0.42 -0.02 0.29 -0.75 4.36 3.45 1ttvA17 GLN 61 HB2 -0.15 0.11 -0.23 -0.04 2.15 1.83 1ttvA17 GLN 61 HB3 -0.18 0.15 0.38 -0.04 2.02 2.32 1ttvA17 GLN 61 HG2 -0.26 -0.07 0.09 -0.04 2.40 2.12 1ttvA17 GLN 61 HG3 -0.78 -0.02 0.02 -0.04 2.39 1.57 1ttvA17 GLN 61 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 1ttvA17 GLN 61 HE22 -0.10 -0.05 0.02 -0.04 7.69 7.52 1ttvA17 LEU 62 H -0.15 0.25 0.05 -0.55 8.37 7.97 1ttvA17 LEU 62 HA -0.09 0.24 0.66 -0.75 4.35 4.40 1ttvA17 LEU 62 HB2 0.02 -0.04 -0.10 -0.04 1.64 1.48 1ttvA17 LEU 62 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.52 1ttvA17 LEU 62 HG -0.11 0.06 -0.01 -0.04 1.64 1.54 1ttvA17 LEU 62 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.89 1ttvA17 LEU 62 HD23 -0.10 0.02 -0.43 -0.04 0.89 0.33 1ttvA17 TYR 63 H -0.34 0.03 -0.12 -0.55 8.29 7.31 1ttvA17 TYR 63 HA -0.14 0.20 0.75 -0.75 4.56 4.62 1ttvA17 TYR 63 HB2 -0.08 0.15 0.10 -0.04 3.06 3.19 1ttvA17 TYR 63 HB3 -0.06 -0.10 0.03 -0.04 2.98 2.81 1ttvA17 TYR 63 HD2 -0.04 0.06 -0.34 -0.04 7.15 6.79 1ttvA17 TYR 63 HE2 -0.03 0.05 -0.00 -0.04 6.85 6.83 1ttvA17 ASP 64 H -0.12 0.56 0.31 -0.55 8.40 8.61 1ttvA17 ASP 64 HA 0.14 0.06 0.50 -0.75 4.63 4.57 1ttvA17 ASP 64 HB2 -0.84 -0.03 0.06 -0.04 2.71 1.85 1ttvA17 ASP 64 HB3 -0.22 0.16 0.15 -0.04 2.70 2.75 1ttvA17 GLU 65 H 0.09 0.09 0.13 -0.55 8.60 8.37 1ttvA17 GLU 65 HA 0.14 0.15 0.33 -0.75 4.29 4.15 1ttvA17 GLU 65 HB2 0.05 -0.09 0.17 -0.04 2.09 2.18 1ttvA17 GLU 65 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 1ttvA17 GLU 65 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 1ttvA17 GLU 65 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1ttvA17 LYS 66 H 0.04 0.02 -0.05 -0.55 8.42 7.88 1ttvA17 LYS 66 HA 0.02 0.08 0.35 -0.75 4.32 4.02 1ttvA17 LYS 66 HB2 0.01 -0.12 0.11 -0.04 1.87 1.82 1ttvA17 LYS 66 HB3 0.01 0.03 0.01 -0.04 1.79 1.81 1ttvA17 LYS 66 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 1ttvA17 LYS 66 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1ttvA17 LYS 66 HD2 0.05 -0.08 0.08 -0.04 1.69 1.69 1ttvA17 LYS 66 HD3 0.04 0.03 0.04 -0.04 1.68 1.75 1ttvA17 LYS 66 HE2 0.02 0.04 0.03 -0.04 2.99 3.05 1ttvA17 LYS 66 HE3 0.03 -0.03 0.06 -0.04 2.99 3.01 1ttvA17 GLN 67 H -0.04 0.01 -0.17 -0.55 8.47 7.73 1ttvA17 GLN 67 HA 0.02 0.15 0.79 -0.75 4.36 4.56 1ttvA17 GLN 67 HB2 -0.26 -0.03 0.07 -0.04 2.15 1.89 1ttvA17 GLN 67 HB3 -0.36 -0.06 -0.00 -0.04 2.02 1.55 1ttvA17 GLN 67 HG2 0.02 0.06 -0.06 -0.04 2.40 2.38 1ttvA17 GLN 67 HG3 -0.03 -0.07 -0.10 -0.04 2.39 2.15 1ttvA17 GLN 67 HE21 -0.08 -0.04 -0.00 -0.04 6.97 6.80 1ttvA17 GLN 67 HE22 -0.08 0.03 -0.03 -0.04 7.69 7.57 1ttvA17 GLN 68 H 0.05 0.17 0.17 -0.55 8.47 8.31 1ttvA17 GLN 68 HA -0.04 0.36 0.61 -0.75 4.36 4.53 1ttvA17 GLN 68 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 1ttvA17 GLN 68 HB3 -0.09 -0.02 0.03 -0.04 2.02 1.90 1ttvA17 GLN 68 HG2 -0.16 -0.04 0.03 -0.04 2.40 2.19 1ttvA17 GLN 68 HG3 -0.17 0.11 0.00 -0.04 2.39 2.29 1ttvA17 GLN 68 HE21 -0.01 0.05 0.06 -0.04 6.97 7.03 1ttvA17 GLN 68 HE22 -0.02 -0.10 0.06 -0.04 7.69 7.58 1ttvA17 HIS 69 H 0.09 0.03 -0.11 -0.55 8.41 7.88 1ttvA17 HIS 69 HA -0.04 0.24 0.64 -0.75 4.63 4.71 1ttvA17 HIS 69 HB2 -0.03 -0.05 0.13 -0.04 3.26 3.28 1ttvA17 HIS 69 HB3 -0.04 0.06 0.05 -0.04 3.20 3.22 1ttvA17 HIS 69 HD2 -0.04 -0.14 -0.01 -0.04 6.97 6.73 1ttvA17 HIS 69 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.70 1ttvA17 ILE 70 H -0.25 0.29 -0.70 -0.55 8.25 7.04 1ttvA17 ILE 70 HA -0.33 0.07 0.95 -0.75 4.18 4.12 1ttvA17 ILE 70 HB -0.41 0.09 0.03 -0.04 1.89 1.56 1ttvA17 ILE 70 HG12 -0.88 -0.14 -0.25 -0.04 1.49 0.18 1ttvA17 ILE 70 HG13 -0.38 0.04 -0.08 -0.04 1.21 0.75 1ttvA17 ILE 70 HG23 -0.39 -0.01 -0.14 -0.04 0.93 0.35 1ttvA17 ILE 70 HD13 -0.43 0.07 -0.18 -0.04 0.88 0.30 1ttvA17 VAL 71 H -0.46 0.31 0.09 -0.55 8.24 7.62 1ttvA17 VAL 71 HA -0.24 0.36 0.97 -0.75 4.13 4.46 1ttvA17 VAL 71 HB -1.42 0.03 0.14 -0.04 2.12 0.82 1ttvA17 VAL 71 HG13 -0.06 0.05 -0.19 -0.04 0.97 0.73 1ttvA17 VAL 71 HG23 -0.18 0.02 -0.30 -0.04 0.95 0.45 1ttvA17 HIS 72 H -0.02 0.42 0.07 -0.55 8.41 8.34 1ttvA17 HIS 72 HA -0.04 0.22 1.16 -0.75 4.63 5.21 1ttvA17 HIS 72 HB2 -0.03 0.03 0.02 -0.04 3.26 3.25 1ttvA17 HIS 72 HB3 -0.06 -0.11 -0.06 -0.04 3.20 2.92 1ttvA17 HIS 72 HD2 -0.08 0.21 0.07 -0.04 6.97 7.13 1ttvA17 HIS 72 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 1ttvA17 CYS 73 H 0.13 0.30 0.02 -0.55 8.50 8.40 1ttvA17 CYS 73 HA 0.00 0.15 0.92 -0.75 4.58 4.90 1ttvA17 CYS 73 HB2 0.06 -0.02 -0.11 -0.04 2.97 2.85 1ttvA17 CYS 73 HB3 0.07 -0.13 -0.01 -0.04 2.97 2.86 1ttvA17 SER 74 H -0.01 0.18 0.05 -0.55 8.46 8.13 1ttvA17 SER 74 HA 0.04 0.08 0.48 -0.75 4.49 4.34 1ttvA17 SER 74 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 1ttvA17 SER 74 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 1ttvA17 ASN 75 H -0.00 0.10 -0.10 -0.55 8.53 7.98 1ttvA17 ASN 75 HA 0.01 0.19 0.86 -0.75 4.76 5.07 1ttvA17 ASN 75 HB2 -0.01 0.01 0.18 -0.04 2.88 3.02 1ttvA17 ASN 75 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 1ttvA17 ASN 75 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.99 1ttvA17 ASN 75 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1ttvA17 ASP 76 H 0.02 0.38 -0.04 -0.55 8.40 8.22 1ttvA17 ASP 76 HA 0.03 0.20 0.50 -0.75 4.63 4.61 1ttvA17 ASP 76 HB2 0.04 0.04 -0.49 -0.04 2.71 2.26 1ttvA17 ASP 76 HB3 0.09 -0.31 -0.07 -0.04 2.70 2.37 1ttvA17 PRO 77 HA -0.02 0.11 0.32 -0.51 4.44 4.34 1ttvA17 PRO 77 HB2 0.03 0.03 -0.07 -0.04 2.28 2.23 1ttvA17 PRO 77 HB3 -0.01 0.06 0.06 -0.04 2.02 2.08 1ttvA17 PRO 77 HG2 0.13 0.09 0.03 -0.04 2.03 2.24 1ttvA17 PRO 77 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1ttvA17 PRO 77 HD2 0.10 0.13 0.17 -0.04 3.68 4.04 1ttvA17 PRO 77 HD3 0.04 0.20 0.13 -0.04 3.65 3.98 1ttvA17 LEU 78 H 0.11 0.13 -0.42 -0.55 8.37 7.64 1ttvA17 LEU 78 HA -0.27 0.08 0.41 -0.75 4.35 3.81 1ttvA17 LEU 78 HB2 0.35 0.04 0.02 -0.04 1.64 2.01 1ttvA17 LEU 78 HB3 0.23 0.00 0.03 -0.04 1.64 1.86 1ttvA17 LEU 78 HG 0.26 0.00 -0.14 -0.04 1.64 1.72 1ttvA17 LEU 78 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.73 1ttvA17 LEU 78 HD23 0.53 0.01 -0.08 -0.04 0.89 1.31 1ttvA17 GLY 79 H 0.11 0.13 -0.07 -0.55 8.43 8.06 1ttvA17 GLY 79 HA2 0.17 -0.02 0.40 -0.51 4.01 4.05 1ttvA17 GLY 79 HA3 0.13 0.29 0.38 -0.51 4.01 4.29 1ttvA17 GLU 80 H -0.01 0.40 -0.49 -0.55 8.60 7.97 1ttvA17 GLU 80 HA -0.00 0.07 0.42 -0.75 4.29 4.03 1ttvA17 GLU 80 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 1ttvA17 GLU 80 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 1ttvA17 GLU 80 HG2 -0.02 -0.06 -0.06 -0.04 2.34 2.17 1ttvA17 GLU 80 HG3 -0.04 0.01 -0.24 -0.04 2.34 2.03 1ttvA17 LEU 81 H -0.17 0.30 -0.35 -0.55 8.37 7.60 1ttvA17 LEU 81 HA -0.13 0.04 0.53 -0.75 4.35 4.03 1ttvA17 LEU 81 HB2 -0.28 0.03 0.13 -0.04 1.64 1.48 1ttvA17 LEU 81 HB3 -0.68 0.06 0.29 -0.04 1.64 1.27 1ttvA17 LEU 81 HG -0.36 0.07 -0.26 -0.04 1.64 1.05 1ttvA17 LEU 81 HD13 -0.13 -0.04 0.04 -0.04 0.93 0.76 1ttvA17 LEU 81 HD23 -0.46 -0.04 -0.02 -0.04 0.89 0.33 1ttvA17 PHE 82 H -0.47 0.50 0.10 -0.55 8.34 7.92 1ttvA17 PHE 82 HA -0.07 0.06 0.34 -0.75 4.62 4.20 1ttvA17 PHE 82 HB2 -0.16 -0.01 -0.02 -0.04 3.15 2.93 1ttvA17 PHE 82 HB3 -0.17 -0.02 -0.02 -0.04 3.06 2.81 1ttvA17 PHE 82 HD2 -0.26 0.05 -0.16 -0.04 7.28 6.87 1ttvA17 PHE 82 HE2 -0.14 -0.03 -0.09 -0.04 7.38 7.08 1ttvA17 PHE 82 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.10 1ttvA17 GLY 83 H 0.04 0.22 -0.56 -0.55 8.43 7.59 1ttvA17 GLY 83 HA2 0.03 0.06 0.22 -0.51 4.01 3.81 1ttvA17 GLY 83 HA3 0.04 0.09 0.57 -0.51 4.01 4.20 1ttvA17 VAL 84 H 0.11 0.28 0.09 -0.55 8.24 8.17 1ttvA17 VAL 84 HA 0.08 0.15 0.84 -0.75 4.13 4.45 1ttvA17 VAL 84 HB 0.14 -0.01 0.02 -0.04 2.12 2.22 1ttvA17 VAL 84 HG13 0.05 0.03 -0.31 -0.04 0.97 0.69 1ttvA17 VAL 84 HG23 0.14 -0.03 -0.23 -0.04 0.95 0.79 1ttvA17 GLN 85 H 0.10 0.15 0.14 -0.55 8.47 8.31 1ttvA17 GLN 85 HA 0.11 0.23 0.55 -0.75 4.36 4.50 1ttvA17 GLN 85 HB2 0.05 0.06 0.03 -0.04 2.15 2.25 1ttvA17 GLN 85 HB3 0.07 -0.01 0.06 -0.04 2.02 2.10 1ttvA17 GLN 85 HG2 0.06 -0.04 -0.23 -0.04 2.40 2.15 1ttvA17 GLN 85 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.32 1ttvA17 GLN 85 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.79 1ttvA17 GLN 85 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1ttvA17 GLU 86 H 0.16 0.13 0.04 -0.55 8.60 8.38 1ttvA17 GLU 86 HA 0.12 0.31 0.84 -0.75 4.29 4.81 1ttvA17 GLU 86 HB2 0.05 -0.04 -0.07 -0.04 2.09 1.98 1ttvA17 GLU 86 HB3 0.13 0.05 -0.14 -0.04 1.99 1.99 1ttvA17 GLU 86 HG2 0.09 -0.10 -0.03 -0.04 2.34 2.26 1ttvA17 GLU 86 HG3 0.07 0.01 -0.11 -0.04 2.34 2.27 1ttvA17 PHE 87 H -0.23 0.57 0.16 -0.55 8.34 8.28 1ttvA17 PHE 87 HA 0.01 0.04 0.57 -0.75 4.62 4.48 1ttvA17 PHE 87 HB2 -0.02 0.02 -0.05 -0.04 3.15 3.06 1ttvA17 PHE 87 HB3 0.02 0.12 -0.23 -0.04 3.06 2.93 1ttvA17 PHE 87 HD2 0.03 -0.01 -0.38 -0.04 7.28 6.88 1ttvA17 PHE 87 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.29 1ttvA17 PHE 87 HZ 0.19 -0.02 -0.11 -0.04 7.32 7.34 1ttvA17 SER 88 H 0.07 0.17 0.13 -0.55 8.46 8.29 1ttvA17 SER 88 HA -0.12 0.12 0.80 -0.75 4.49 4.53 1ttvA17 SER 88 HB2 0.06 -0.11 0.06 -0.04 3.95 3.93 1ttvA17 SER 88 HB3 -0.03 0.05 0.10 -0.04 3.93 4.00 1ttvA17 VAL 89 H -0.01 0.50 0.29 -0.55 8.24 8.47 1ttvA17 VAL 89 HA 0.20 0.10 0.34 -0.75 4.13 4.01 1ttvA17 VAL 89 HB 0.19 -0.01 0.05 -0.04 2.12 2.31 1ttvA17 VAL 89 HG13 0.12 0.02 -0.04 -0.04 0.97 1.02 1ttvA17 VAL 89 HG23 0.08 0.01 0.01 -0.04 0.95 1.00 1ttvA17 LYS 90 H 0.10 0.05 -0.45 -0.55 8.42 7.57 1ttvA17 LYS 90 HA -0.07 0.08 0.34 -0.75 4.32 3.91 1ttvA17 LYS 90 HB2 0.12 -0.01 0.07 -0.04 1.87 2.01 1ttvA17 LYS 90 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 1ttvA17 LYS 90 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 1ttvA17 LYS 90 HG3 -0.09 0.01 0.10 -0.04 1.46 1.44 1ttvA17 LYS 90 HD2 -0.17 0.02 0.03 -0.04 1.69 1.53 1ttvA17 LYS 90 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.51 1ttvA17 LYS 90 HE2 -0.10 0.01 0.01 -0.04 2.99 2.87 1ttvA17 LYS 90 HE3 -0.20 0.01 0.00 -0.04 2.99 2.76 1ttvA17 GLU 91 H 0.06 0.27 -0.45 -0.55 8.60 7.93 1ttvA17 GLU 91 HA -0.01 0.13 0.75 -0.75 4.29 4.41 1ttvA17 GLU 91 HB2 0.06 0.12 0.17 -0.04 2.09 2.40 1ttvA17 GLU 91 HB3 0.04 -0.12 0.10 -0.04 1.99 1.97 1ttvA17 GLU 91 HG2 0.01 -0.00 -0.12 -0.04 2.34 2.18 1ttvA17 GLU 91 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1ttvA17 HIS 92 H -0.03 0.40 0.08 -0.55 8.41 8.31 1ttvA17 HIS 92 HA 0.12 0.11 0.41 -0.75 4.63 4.52 1ttvA17 HIS 92 HB2 0.06 -0.02 0.15 -0.04 3.26 3.42 1ttvA17 HIS 92 HB3 0.20 -0.00 0.01 -0.04 3.20 3.36 1ttvA17 HIS 92 HD2 0.08 0.12 -0.01 -0.04 6.97 7.11 1ttvA17 HIS 92 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 1ttvA17 ARG 93 H 0.11 0.14 -0.09 -0.55 8.46 8.06 1ttvA17 ARG 93 HA 0.05 0.08 0.33 -0.75 4.34 4.04 1ttvA17 ARG 93 HB2 0.01 0.07 0.01 -0.04 1.90 1.94 1ttvA17 ARG 93 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1ttvA17 ARG 93 HG2 0.04 -0.21 -0.05 -0.04 1.67 1.41 1ttvA17 ARG 93 HG3 0.02 0.07 -0.12 -0.04 1.67 1.60 1ttvA17 ARG 93 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1ttvA17 ARG 93 HD3 -0.00 0.05 0.00 -0.04 3.22 3.23 1ttvA17 ARG 94 H 0.08 0.14 -0.65 -0.55 8.46 7.47 1ttvA17 ARG 94 HA 0.01 0.09 0.44 -0.75 4.34 4.13 1ttvA17 ARG 94 HB2 0.04 0.23 0.16 -0.04 1.90 2.29 1ttvA17 ARG 94 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 1ttvA17 ARG 94 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 1ttvA17 ARG 94 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1ttvA17 ARG 94 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1ttvA17 ARG 94 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1ttvA17 ILE 95 H 0.05 0.38 0.01 -0.55 8.25 8.14 1ttvA17 ILE 95 HA -0.27 0.02 0.38 -0.75 4.18 3.56 1ttvA17 ILE 95 HB -0.00 0.07 0.16 -0.04 1.89 2.08 1ttvA17 ILE 95 HG12 -0.08 -0.03 -0.01 -0.04 1.49 1.33 1ttvA17 ILE 95 HG13 0.08 0.16 0.09 -0.04 1.21 1.51 1ttvA17 ILE 95 HG23 -0.19 -0.02 -0.05 -0.04 0.93 0.62 1ttvA17 ILE 95 HD13 0.16 0.01 -0.03 -0.04 0.88 0.98 1ttvA17 TYR 96 H 0.21 0.57 -0.12 -0.55 8.29 8.39 1ttvA17 TYR 96 HA -0.03 -0.02 0.32 -0.75 4.56 4.08 1ttvA17 TYR 96 HB2 -0.00 0.09 0.06 -0.04 3.06 3.16 1ttvA17 TYR 96 HB3 -0.01 0.01 -0.07 -0.04 2.98 2.87 1ttvA17 TYR 96 HD2 -0.00 0.12 -0.03 -0.04 7.15 7.19 1ttvA17 TYR 96 HE2 -0.06 -0.02 -0.04 -0.04 6.85 6.69 1ttvA17 ALA 97 H 0.08 0.33 -0.43 -0.55 8.40 7.84 1ttvA17 ALA 97 HA 0.05 0.03 0.48 -0.75 4.34 4.14 1ttvA17 ALA 97 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 1ttvA17 MET 98 H -0.08 0.47 -0.10 -0.55 8.47 8.21 1ttvA17 MET 98 HA -0.06 0.07 0.42 -0.75 4.52 4.19 1ttvA17 MET 98 HB2 -0.44 0.03 0.28 -0.04 2.15 1.97 1ttvA17 MET 98 HB3 -0.48 -0.02 0.02 -0.04 2.03 1.50 1ttvA17 MET 98 HG2 -0.15 -0.00 0.01 -0.04 2.63 2.44 1ttvA17 MET 98 HG3 -0.25 0.03 -0.23 -0.04 2.56 2.06 1ttvA17 MET 98 HE3 -0.89 -0.02 -0.10 -0.04 2.10 1.04 1ttvA17 ILE 99 H -0.12 0.45 0.06 -0.55 8.25 8.10 1ttvA17 ILE 99 HA 0.22 -0.00 0.31 -0.75 4.18 3.95 1ttvA17 ILE 99 HB 0.04 -0.06 -0.05 -0.04 1.89 1.78 1ttvA17 ILE 99 HG12 -0.13 -0.08 -0.08 -0.04 1.49 1.16 1ttvA17 ILE 99 HG13 -0.07 0.23 0.07 -0.04 1.21 1.39 1ttvA17 ILE 99 HG23 0.13 -0.01 0.00 -0.04 0.93 1.01 1ttvA17 ILE 99 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 1ttvA17 SER 100 H 0.01 0.29 -0.64 -0.55 8.46 7.58 1ttvA17 SER 100 HA 0.03 -0.06 0.38 -0.75 4.49 4.08 1ttvA17 SER 100 HB2 0.04 -0.09 0.07 -0.04 3.95 3.93 1ttvA17 SER 100 HB3 0.05 0.29 0.21 -0.04 3.93 4.44 1ttvA17 ARG 101 H 0.03 0.54 -0.05 -0.55 8.46 8.42 1ttvA17 ARG 101 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1ttvA17 ARG 101 HB2 0.04 0.10 0.11 -0.04 1.90 2.10 1ttvA17 ARG 101 HB3 0.02 -0.07 0.11 -0.04 1.80 1.82 1ttvA17 ARG 101 HG2 0.02 -0.10 0.08 -0.04 1.67 1.63 1ttvA17 ARG 101 HG3 0.02 0.18 0.21 -0.04 1.67 2.04 1ttvA17 ARG 101 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1ttvA17 ARG 101 HD3 0.02 0.02 0.07 -0.04 3.22 3.28 1ttvA17 ASN 102 H 0.05 0.22 -0.66 -0.55 8.53 7.60 1ttvA17 ASN 102 HA 0.02 0.08 0.57 -0.75 4.76 4.67 1ttvA17 ASN 102 HB2 0.05 0.16 0.15 -0.04 2.88 3.21 1ttvA17 ASN 102 HB3 -0.00 -0.24 0.07 -0.04 2.79 2.57 1ttvA17 ASN 102 HD21 0.06 -0.12 -0.06 -0.04 7.03 6.87 1ttvA17 ASN 102 HD22 0.17 0.02 -0.25 -0.04 7.74 7.63 1ttvA17 LEU 103 H 0.03 0.39 -0.05 -0.55 8.37 8.19 1ttvA17 LEU 103 HA 0.02 -0.08 0.34 -0.75 4.35 3.88 1ttvA17 LEU 103 HB2 0.03 0.19 0.15 -0.04 1.64 1.97 1ttvA17 LEU 103 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.54 1ttvA17 LEU 103 HG 0.03 0.23 0.07 -0.04 1.64 1.93 1ttvA17 LEU 103 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.86 1ttvA17 LEU 103 HD23 0.03 -0.08 -0.18 -0.04 0.89 0.63 1ttvA17 VAL 104 H 0.02 0.45 0.36 -0.55 8.24 8.52 1ttvA17 VAL 104 HA 0.01 0.16 0.65 -0.75 4.13 4.19 1ttvA17 VAL 104 HB 0.01 -0.06 0.07 -0.04 2.12 2.09 1ttvA17 VAL 104 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1ttvA17 VAL 104 HG23 0.01 0.07 0.07 -0.04 0.95 1.06 1ttvA17 SER 105 H 0.02 0.19 0.22 -0.55 8.46 8.34 1ttvA17 SER 105 HA 0.01 0.21 0.90 -0.75 4.49 4.86 1ttvA17 SER 105 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 1ttvA17 SER 105 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 1ttvA17 ALA 106 H 0.01 0.18 0.13 -0.55 8.40 8.18 1ttvA17 ALA 106 HA 0.02 0.13 0.95 -0.75 4.34 4.68 1ttvA17 ALA 106 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 1ttvA17 ASN 107 H 0.02 0.07 0.19 -0.55 8.53 8.26 1ttvA17 ASN 107 HA 0.01 -0.04 0.49 -0.75 4.76 4.46 1ttvA17 ASN 107 HB2 0.01 0.02 0.17 -0.04 2.88 3.03 1ttvA17 ASN 107 HB3 0.02 0.05 0.22 -0.04 2.79 3.04 1ttvA17 ASN 107 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 1ttvA17 ASN 107 HD22 0.02 0.03 0.04 -0.04 7.74 7.80 1ttvA17 VAL 108 H 0.00 0.13 0.27 -0.55 8.24 8.09 1ttvA17 VAL 108 HA 0.00 0.19 0.92 -0.75 4.13 4.49 1ttvA17 VAL 108 HB 0.00 0.11 -0.07 -0.04 2.12 2.13 1ttvA17 VAL 108 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 1ttvA17 VAL 108 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1ttvA17 LYS 109 H 0.00 0.14 0.12 -0.55 8.42 8.13 1ttvA17 LYS 109 HA -0.00 0.08 0.46 -0.75 4.32 4.11 1ttvA17 LYS 109 HB2 -0.00 -0.03 0.23 -0.04 1.87 2.03 1ttvA17 LYS 109 HB3 -0.00 0.02 0.11 -0.04 1.79 1.88 1ttvA17 LYS 109 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 1ttvA17 LYS 109 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1ttvA17 LYS 109 HD2 0.00 -0.06 0.12 -0.04 1.69 1.71 1ttvA17 LYS 109 HD3 0.00 0.00 0.06 -0.04 1.68 1.71 1ttvA17 LYS 109 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1ttvA17 LYS 109 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1ttvA17 GLU 110 H -0.01 0.31 0.42 -0.55 8.60 8.78 1ttvA17 GLU 110 HA -0.01 0.14 0.69 -0.75 4.29 4.36 1ttvA17 GLU 110 HB2 -0.01 0.06 -0.11 -0.04 2.09 1.99 1ttvA17 GLU 110 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.97 1ttvA17 GLU 110 HG2 -0.01 0.14 0.07 -0.04 2.34 2.50 1ttvA17 GLU 110 HG3 -0.01 -0.04 -0.28 -0.04 2.34 1.97 1ttvA17 SER 111 H -0.01 0.17 0.14 -0.55 8.46 8.21 1ttvA17 SER 111 HA -0.02 0.18 0.97 -0.75 4.49 4.87 1ttvA17 SER 111 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.87 1ttvA17 SER 111 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.89 1ttvA17 SER 112 H -0.03 0.17 0.13 -0.55 8.46 8.19 1ttvA17 SER 112 HA -0.04 0.07 0.73 -0.75 4.49 4.49 1ttvA17 SER 112 HB2 -0.06 0.00 0.04 -0.04 3.95 3.89 1ttvA17 SER 112 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.85 1ttvA17 GLU 113 H -0.06 0.07 0.15 -0.55 8.60 8.22 1ttvA17 GLU 113 HA -0.05 0.05 0.37 -0.75 4.29 3.90 1ttvA17 GLU 113 HB2 -0.06 0.00 0.03 -0.04 2.09 2.02 1ttvA17 GLU 113 HB3 -0.04 0.01 0.14 -0.04 1.99 2.06 1ttvA17 GLU 113 HG2 -0.03 0.03 0.07 -0.04 2.34 2.36 1ttvA17 GLU 113 HG3 -0.03 0.03 0.07 -0.04 2.34 2.36 1ttvA17 ASP 114 H -0.11 0.08 0.17 -0.55 8.40 7.99 1ttvA17 ASP 114 HA -0.20 0.18 0.69 -0.75 4.63 4.55 1ttvA17 ASP 114 HB2 -0.67 0.02 -0.02 -0.04 2.71 2.00 1ttvA17 ASP 114 HB3 -0.24 0.06 0.06 -0.04 2.70 2.53 1ttvA17 ILE 115 H -0.27 0.22 0.09 -0.55 8.25 7.74 1ttvA17 ILE 115 HA -0.12 0.12 0.94 -0.75 4.18 4.37 1ttvA17 ILE 115 HB -0.09 0.03 0.17 -0.04 1.89 1.96 1ttvA17 ILE 115 HG12 -0.08 0.04 -0.17 -0.04 1.49 1.25 1ttvA17 ILE 115 HG13 -0.11 0.00 -0.13 -0.04 1.21 0.94 1ttvA17 ILE 115 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 1ttvA17 ILE 115 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.76 1ttvA17 PHE 116 H -0.01 0.18 0.10 -0.55 8.34 8.06 1ttvA17 PHE 116 HA -0.00 0.22 0.71 -0.75 4.62 4.79 1ttvA17 PHE 116 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.17 1ttvA17 PHE 116 HB3 -0.00 0.04 -0.01 -0.04 3.06 3.05 1ttvA17 PHE 116 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.27 1ttvA17 PHE 116 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1ttvA17 PHE 116 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1ttvA17 GLY 117 H 0.10 0.00 0.07 -0.55 8.43 8.05 1ttvA17 GLY 117 HA2 0.05 0.04 0.23 -0.51 4.01 3.83 1ttvA17 GLY 117 HA3 0.06 0.18 0.49 -0.51 4.01 4.22 1ttvA17 ASN 118 H 0.11 -0.02 -0.08 -0.55 8.53 7.99 1ttvA17 ASN 118 HA 0.03 0.18 0.75 -0.75 4.76 4.97 1ttvA17 ASN 118 HB2 0.04 0.02 -0.05 -0.04 2.88 2.84 1ttvA17 ASN 118 HB3 0.04 -0.02 0.09 -0.04 2.79 2.86 1ttvA17 ASN 118 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 1ttvA17 ASN 118 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.65 1ttvA17 VAL 119 H 0.02 0.23 0.06 -0.55 8.24 7.99 1ttvA17 VAL 119 HA 0.01 0.06 0.18 -0.75 4.13 3.63 1ttvA17 VAL 119 HB 0.02 0.21 0.10 -0.04 2.12 2.41 1ttvA17 VAL 119 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 1ttvA17 VAL 119 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.69