============================================================================= 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 -19.576 9.803 19.203 -99.200 -91.000 PHE 32 1.000 -7.844 3.770 -3.026 -99.200 -91.000 TYR 39 0.840 -8.338 -5.261 3.502 -99.200 -91.000 HIS 40 0.900 -7.619 -1.081 -0.997 -99.200 -91.000 TYR 44 0.840 -2.441 -6.602 -7.900 -99.200 -91.000 TYR 51 0.840 -0.866 -17.371 -3.541 -99.200 -91.000 HIS 57 0.900 7.393 -16.859 3.749 -99.200 -91.000 HIS 60 0.900 8.080 -17.068 -7.337 -99.200 -91.000 PHE 70 1.000 5.395 -3.062 -5.154 -99.200 -91.000 PHE 75 1.000 7.284 -8.435 -3.170 -99.200 -91.000 HIS 80 0.900 4.391 -7.180 7.903 -99.200 -91.000 TYR 84 0.840 4.184 2.079 6.056 -99.200 -91.000 PHE 104 1.000 2.368 25.688 21.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttvA5 ASN 13 HA 0.04 -0.09 0.22 -0.75 4.76 4.18 1ttvA5 ASN 13 HB2 0.02 -0.01 0.06 -0.04 2.88 2.90 1ttvA5 ASN 13 HB3 0.02 -0.02 0.06 -0.04 2.79 2.80 1ttvA5 ASN 13 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1ttvA5 ASN 13 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 1ttvA5 HIS 14 H 0.12 0.06 0.09 -0.55 8.41 8.14 1ttvA5 HIS 14 HA 0.00 0.08 0.43 -0.75 4.63 4.39 1ttvA5 HIS 14 HB2 0.00 0.02 0.12 -0.04 3.26 3.36 1ttvA5 HIS 14 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 1ttvA5 HIS 14 HD2 0.00 0.04 0.06 -0.04 6.97 7.03 1ttvA5 HIS 14 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 1ttvA5 ILE 15 H -0.43 0.11 0.12 -0.55 8.25 7.50 1ttvA5 ILE 15 HA -0.25 -0.02 0.41 -0.75 4.18 3.57 1ttvA5 ILE 15 HB -0.10 0.09 0.28 -0.04 1.89 2.12 1ttvA5 ILE 15 HG12 -0.19 0.00 -0.04 -0.04 1.49 1.22 1ttvA5 ILE 15 HG13 -0.84 -0.08 -0.11 -0.04 1.21 0.15 1ttvA5 ILE 15 HG23 -0.09 0.06 -0.05 -0.04 0.93 0.80 1ttvA5 ILE 15 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.64 1ttvA5 SER 16 H -0.05 0.57 0.17 -0.55 8.46 8.60 1ttvA5 SER 16 HA -0.02 -0.04 0.28 -0.75 4.49 3.96 1ttvA5 SER 16 HB2 -0.01 0.20 -0.34 -0.04 3.95 3.75 1ttvA5 SER 16 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 1ttvA5 THR 17 H -0.01 0.02 0.09 -0.55 8.28 7.83 1ttvA5 THR 17 HA -0.01 -0.04 0.35 -0.75 4.39 3.93 1ttvA5 THR 17 HB -0.02 0.24 -0.07 -0.04 4.32 4.42 1ttvA5 THR 17 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.20 1ttvA5 SER 18 H -0.01 0.09 0.10 -0.55 8.46 8.08 1ttvA5 SER 18 HA -0.01 -0.01 0.47 -0.75 4.49 4.18 1ttvA5 SER 18 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1ttvA5 SER 18 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 1ttvA5 ASP 19 H -0.02 0.16 0.23 -0.55 8.40 8.23 1ttvA5 ASP 19 HA -0.02 0.14 0.36 -0.75 4.63 4.35 1ttvA5 ASP 19 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.63 1ttvA5 ASP 19 HB3 -0.03 0.11 0.07 -0.04 2.70 2.81 1ttvA5 GLN 20 H -0.01 -0.05 -0.22 -0.55 8.47 7.65 1ttvA5 GLN 20 HA -0.01 -0.04 0.37 -0.75 4.36 3.93 1ttvA5 GLN 20 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.08 1ttvA5 GLN 20 HB3 -0.02 0.11 -0.06 -0.04 2.02 2.01 1ttvA5 GLN 20 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 1ttvA5 GLN 20 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1ttvA5 GLN 20 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 1ttvA5 GLN 20 HE22 -0.02 0.01 0.00 -0.04 7.69 7.65 1ttvA5 GLU 21 H -0.01 0.01 0.18 -0.55 8.60 8.24 1ttvA5 GLU 21 HA -0.00 0.19 0.57 -0.75 4.29 4.29 1ttvA5 GLU 21 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 1ttvA5 GLU 21 HB3 0.01 -0.11 0.19 -0.04 1.99 2.04 1ttvA5 GLU 21 HG2 -0.00 0.01 0.06 -0.04 2.34 2.36 1ttvA5 GLU 21 HG3 -0.01 0.22 0.06 -0.04 2.34 2.57 1ttvA5 LYS 22 H 0.01 0.08 0.15 -0.55 8.42 8.10 1ttvA5 LYS 22 HA 0.01 0.08 0.39 -0.75 4.32 4.04 1ttvA5 LYS 22 HB2 0.02 0.11 0.02 -0.04 1.87 1.98 1ttvA5 LYS 22 HB3 0.01 0.04 0.15 -0.04 1.79 1.96 1ttvA5 LYS 22 HG2 0.02 -0.15 0.18 -0.04 1.46 1.47 1ttvA5 LYS 22 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1ttvA5 LYS 22 HD2 0.02 0.05 0.07 -0.04 1.69 1.79 1ttvA5 LYS 22 HD3 0.01 0.03 0.14 -0.04 1.68 1.82 1ttvA5 LYS 22 HE2 0.01 0.08 0.07 -0.04 2.99 3.10 1ttvA5 LYS 22 HE3 0.02 -0.10 0.12 -0.04 2.99 2.98 1ttvA5 LEU 23 H 0.01 0.28 0.18 -0.55 8.37 8.29 1ttvA5 LEU 23 HA 0.03 0.08 0.63 -0.75 4.35 4.34 1ttvA5 LEU 23 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.58 1ttvA5 LEU 23 HB3 -0.01 -0.01 -0.19 -0.04 1.64 1.40 1ttvA5 LEU 23 HG -0.04 -0.09 -0.56 -0.04 1.64 0.91 1ttvA5 LEU 23 HD13 -0.00 0.03 -0.33 -0.04 0.93 0.58 1ttvA5 LEU 23 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.69 1ttvA5 VAL 24 H 0.06 0.52 0.22 -0.55 8.24 8.50 1ttvA5 VAL 24 HA 0.02 0.05 0.98 -0.75 4.13 4.43 1ttvA5 VAL 24 HB 0.02 0.05 -0.12 -0.04 2.12 2.04 1ttvA5 VAL 24 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 1ttvA5 VAL 24 HG23 0.03 -0.05 -0.04 -0.04 0.95 0.85 1ttvA5 GLN 25 H 0.02 0.21 0.06 -0.55 8.47 8.21 1ttvA5 GLN 25 HA 0.07 0.28 1.00 -0.75 4.36 4.95 1ttvA5 GLN 25 HB2 0.02 0.15 0.10 -0.04 2.15 2.38 1ttvA5 GLN 25 HB3 0.02 -0.31 0.18 -0.04 2.02 1.87 1ttvA5 GLN 25 HG2 0.01 -0.13 -0.01 -0.04 2.40 2.24 1ttvA5 GLN 25 HG3 0.04 0.20 -0.07 -0.04 2.39 2.52 1ttvA5 GLN 25 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.79 1ttvA5 GLN 25 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1ttvA5 PRO 26 HA 0.01 0.17 0.55 -0.51 4.44 4.66 1ttvA5 PRO 26 HB2 0.01 -0.00 -0.12 -0.04 2.28 2.13 1ttvA5 PRO 26 HB3 -0.02 -0.00 -0.03 -0.04 2.02 1.93 1ttvA5 PRO 26 HG2 0.12 0.06 -0.02 -0.04 2.03 2.14 1ttvA5 PRO 26 HG3 0.09 -0.03 -0.05 -0.04 2.03 2.01 1ttvA5 PRO 26 HD2 0.17 0.33 0.33 -0.04 3.68 4.47 1ttvA5 PRO 26 HD3 0.20 0.29 0.38 -0.04 3.65 4.48 1ttvA5 THR 27 H -0.01 0.47 0.33 -0.55 8.28 8.52 1ttvA5 THR 27 HA -0.00 0.11 0.40 -0.75 4.39 4.14 1ttvA5 THR 27 HB -0.03 -0.08 0.12 -0.04 4.32 4.29 1ttvA5 THR 27 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1ttvA5 PRO 28 HA -0.01 0.11 0.38 -0.51 4.44 4.41 1ttvA5 PRO 28 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 1ttvA5 PRO 28 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 1ttvA5 PRO 28 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 1ttvA5 PRO 28 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 1ttvA5 PRO 28 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1ttvA5 PRO 28 HD3 -0.00 0.16 0.23 -0.04 3.65 4.00 1ttvA5 LEU 29 H -0.04 0.05 -0.54 -0.55 8.37 7.29 1ttvA5 LEU 29 HA -0.05 0.11 0.49 -0.75 4.35 4.14 1ttvA5 LEU 29 HB2 -0.06 0.02 0.05 -0.04 1.64 1.62 1ttvA5 LEU 29 HB3 -0.09 -0.04 0.08 -0.04 1.64 1.55 1ttvA5 LEU 29 HG -0.14 0.03 -0.14 -0.04 1.64 1.35 1ttvA5 LEU 29 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.84 1ttvA5 LEU 29 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 1ttvA5 LEU 30 H -0.09 0.09 -0.06 -0.55 8.37 7.77 1ttvA5 LEU 30 HA -0.21 0.02 0.34 -0.75 4.35 3.75 1ttvA5 LEU 30 HB2 -0.10 0.02 0.14 -0.04 1.64 1.66 1ttvA5 LEU 30 HB3 -0.06 0.02 0.00 -0.04 1.64 1.56 1ttvA5 LEU 30 HG -0.11 -0.02 -0.09 -0.04 1.64 1.38 1ttvA5 LEU 30 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.67 1ttvA5 LEU 30 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1ttvA5 LEU 31 H -0.05 0.80 -0.39 -0.55 8.37 8.19 1ttvA5 LEU 31 HA -0.03 0.02 0.25 -0.75 4.35 3.84 1ttvA5 LEU 31 HB2 -0.00 0.06 -0.06 -0.04 1.64 1.59 1ttvA5 LEU 31 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1ttvA5 LEU 31 HG 0.07 0.19 0.01 -0.04 1.64 1.87 1ttvA5 LEU 31 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1ttvA5 LEU 31 HD23 0.14 -0.03 -0.02 -0.04 0.89 0.95 1ttvA5 SER 32 H -0.04 0.43 -0.20 -0.55 8.46 8.10 1ttvA5 SER 32 HA -0.01 0.03 0.35 -0.75 4.49 4.10 1ttvA5 SER 32 HB2 -0.03 0.07 0.10 -0.04 3.95 4.06 1ttvA5 SER 32 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 1ttvA5 LEU 33 H -0.12 0.37 -0.30 -0.55 8.37 7.77 1ttvA5 LEU 33 HA 0.05 0.01 0.32 -0.75 4.35 3.98 1ttvA5 LEU 33 HB2 -0.46 0.08 0.03 -0.04 1.64 1.25 1ttvA5 LEU 33 HB3 -1.57 -0.08 0.01 -0.04 1.64 -0.05 1ttvA5 LEU 33 HG -0.26 0.20 0.13 -0.04 1.64 1.66 1ttvA5 LEU 33 HD13 -0.53 -0.03 -0.15 -0.04 0.93 0.18 1ttvA5 LEU 33 HD23 -0.08 -0.05 -0.07 -0.04 0.89 0.65 1ttvA5 LEU 34 H -0.18 0.61 -0.21 -0.55 8.37 8.05 1ttvA5 LEU 34 HA -0.18 -0.01 0.35 -0.75 4.35 3.76 1ttvA5 LEU 34 HB2 -0.34 0.20 0.08 -0.04 1.64 1.54 1ttvA5 LEU 34 HB3 -0.80 -0.10 -0.09 -0.04 1.64 0.62 1ttvA5 LEU 34 HG -0.21 0.29 -0.06 -0.04 1.64 1.61 1ttvA5 LEU 34 HD13 -0.41 -0.02 -0.13 -0.04 0.93 0.32 1ttvA5 LEU 34 HD23 -0.08 -0.04 -0.11 -0.04 0.89 0.62 1ttvA5 LYS 35 H -0.09 0.85 0.02 -0.55 8.42 8.64 1ttvA5 LYS 35 HA -0.02 0.25 0.39 -0.75 4.32 4.19 1ttvA5 LYS 35 HB2 -0.01 0.09 0.21 -0.04 1.87 2.13 1ttvA5 LYS 35 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1ttvA5 LYS 35 HG2 0.01 0.13 -0.23 -0.04 1.46 1.33 1ttvA5 LYS 35 HG3 0.02 -0.10 -0.08 -0.04 1.46 1.27 1ttvA5 LYS 35 HD2 0.04 0.03 0.07 -0.04 1.69 1.79 1ttvA5 LYS 35 HD3 0.10 -0.08 -0.24 -0.04 1.68 1.42 1ttvA5 LYS 35 HE2 0.07 0.23 0.02 -0.04 2.99 3.27 1ttvA5 LYS 35 HE3 0.11 -0.01 -0.12 -0.04 2.99 2.94 1ttvA5 SER 36 H 0.01 0.55 -0.43 -0.55 8.46 8.04 1ttvA5 SER 36 HA 0.02 0.07 0.66 -0.75 4.49 4.49 1ttvA5 SER 36 HB2 0.08 0.11 0.09 -0.04 3.95 4.18 1ttvA5 SER 36 HB3 0.09 -0.00 -0.02 -0.04 3.93 3.96 1ttvA5 ALA 37 H 0.01 0.33 -0.17 -0.55 8.40 8.03 1ttvA5 ALA 37 HA 0.07 0.09 0.51 -0.75 4.34 4.25 1ttvA5 ALA 37 HB3 0.11 -0.06 0.13 -0.04 1.41 1.54 1ttvA5 GLY 38 H -0.02 0.19 -0.67 -0.55 8.43 7.39 1ttvA5 GLY 38 HA2 0.02 0.02 0.21 -0.51 4.01 3.75 1ttvA5 GLY 38 HA3 0.05 0.10 0.77 -0.51 4.01 4.43 1ttvA5 ALA 39 H -0.09 0.35 0.03 -0.55 8.40 8.14 1ttvA5 ALA 39 HA 0.02 0.10 0.84 -0.75 4.34 4.55 1ttvA5 ALA 39 HB3 -0.53 0.04 -0.33 -0.04 1.41 0.55 1ttvA5 GLN 40 H 0.27 -0.02 0.08 -0.55 8.47 8.25 1ttvA5 GLN 40 HA 0.08 0.26 0.95 -0.75 4.36 4.89 1ttvA5 GLN 40 HB2 0.04 -0.09 0.09 -0.04 2.15 2.15 1ttvA5 GLN 40 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 1ttvA5 GLN 40 HG2 0.04 0.08 -0.39 -0.04 2.40 2.10 1ttvA5 GLN 40 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1ttvA5 GLN 40 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1ttvA5 GLN 40 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ttvA5 LYS 41 H -0.08 -0.02 0.13 -0.55 8.42 7.89 1ttvA5 LYS 41 HA -0.13 0.06 0.36 -0.75 4.32 3.85 1ttvA5 LYS 41 HB2 -0.35 -0.11 0.18 -0.04 1.87 1.55 1ttvA5 LYS 41 HB3 -0.22 0.01 0.16 -0.04 1.79 1.70 1ttvA5 LYS 41 HG2 -1.72 -0.05 -0.17 -0.04 1.46 -0.53 1ttvA5 LYS 41 HG3 -0.77 0.36 0.07 -0.04 1.46 1.08 1ttvA5 LYS 41 HD2 -0.15 0.02 0.10 -0.04 1.69 1.61 1ttvA5 LYS 41 HD3 -0.08 -0.17 0.11 -0.04 1.68 1.51 1ttvA5 LYS 41 HE2 -0.21 0.05 0.09 -0.04 2.99 2.88 1ttvA5 LYS 41 HE3 -0.03 0.01 0.06 -0.04 2.99 2.98 1ttvA5 GLU 42 H -0.16 0.05 0.18 -0.55 8.60 8.12 1ttvA5 GLU 42 HA 0.05 0.22 0.64 -0.75 4.29 4.44 1ttvA5 GLU 42 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1ttvA5 GLU 42 HB3 -0.02 0.03 0.09 -0.04 1.99 2.04 1ttvA5 GLU 42 HG2 -0.10 -0.17 0.14 -0.04 2.34 2.17 1ttvA5 GLU 42 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1ttvA5 THR 43 H -0.27 -0.02 0.05 -0.55 8.28 7.49 1ttvA5 THR 43 HA 0.05 0.39 1.05 -0.75 4.39 5.13 1ttvA5 THR 43 HB -0.08 -0.06 -0.09 -0.04 4.32 4.05 1ttvA5 THR 43 HG23 0.01 -0.02 -0.38 -0.04 1.22 0.79 1ttvA5 PHE 44 H 0.25 0.66 0.33 -0.55 8.34 9.02 1ttvA5 PHE 44 HA 0.05 0.16 0.91 -0.75 4.62 4.98 1ttvA5 PHE 44 HB2 0.10 0.01 -0.06 -0.04 3.15 3.16 1ttvA5 PHE 44 HB3 0.17 -0.09 -0.00 -0.04 3.06 3.10 1ttvA5 PHE 44 HD2 0.14 0.01 -0.17 -0.04 7.28 7.23 1ttvA5 PHE 44 HE2 -0.05 -0.01 -0.16 -0.04 7.38 7.12 1ttvA5 PHE 44 HZ -0.06 0.11 -0.37 -0.04 7.32 6.96 1ttvA5 THR 45 H 0.15 0.13 0.19 -0.55 8.28 8.20 1ttvA5 THR 45 HA 0.05 0.36 0.76 -0.75 4.39 4.80 1ttvA5 THR 45 HB 0.03 0.09 0.16 -0.04 4.32 4.55 1ttvA5 THR 45 HG23 0.03 0.06 -0.06 -0.04 1.22 1.20 1ttvA5 MET 46 H 0.03 0.32 0.13 -0.55 8.47 8.40 1ttvA5 MET 46 HA -0.04 0.07 0.28 -0.75 4.52 4.08 1ttvA5 MET 46 HB2 0.03 0.03 0.13 -0.04 2.15 2.30 1ttvA5 MET 46 HB3 0.07 0.04 -0.06 -0.04 2.03 2.03 1ttvA5 MET 46 HG2 -0.21 0.04 0.00 -0.04 2.63 2.42 1ttvA5 MET 46 HG3 -0.29 -0.03 0.06 -0.04 2.56 2.25 1ttvA5 MET 46 HE3 -0.19 0.00 -0.10 -0.04 2.10 1.78 1ttvA5 LYS 47 H 0.03 0.01 -0.63 -0.55 8.42 7.27 1ttvA5 LYS 47 HA 0.02 0.12 0.44 -0.75 4.32 4.14 1ttvA5 LYS 47 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1ttvA5 LYS 47 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 1ttvA5 LYS 47 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.40 1ttvA5 LYS 47 HG3 -0.01 0.02 0.01 -0.04 1.46 1.45 1ttvA5 LYS 47 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1ttvA5 LYS 47 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1ttvA5 LYS 47 HE2 0.04 -0.15 -0.16 -0.04 2.99 2.69 1ttvA5 LYS 47 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 1ttvA5 GLU 48 H 0.01 0.10 -0.03 -0.55 8.60 8.14 1ttvA5 GLU 48 HA -0.19 0.11 0.42 -0.75 4.29 3.87 1ttvA5 GLU 48 HB2 0.28 -0.06 0.12 -0.04 2.09 2.39 1ttvA5 GLU 48 HB3 0.32 0.08 0.04 -0.04 1.99 2.39 1ttvA5 GLU 48 HG2 0.07 -0.10 0.15 -0.04 2.34 2.42 1ttvA5 GLU 48 HG3 0.18 0.03 0.09 -0.04 2.34 2.61 1ttvA5 VAL 49 H 0.01 0.56 -0.23 -0.55 8.24 8.03 1ttvA5 VAL 49 HA 0.00 0.06 0.26 -0.75 4.13 3.70 1ttvA5 VAL 49 HB -0.03 -0.04 -0.01 -0.04 2.12 1.99 1ttvA5 VAL 49 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.72 1ttvA5 VAL 49 HG23 0.11 -0.02 -0.27 -0.04 0.95 0.73 1ttvA5 LEU 50 H -0.05 0.42 -0.12 -0.55 8.37 8.08 1ttvA5 LEU 50 HA -0.02 -0.03 0.28 -0.75 4.35 3.82 1ttvA5 LEU 50 HB2 -0.02 0.32 0.19 -0.04 1.64 2.10 1ttvA5 LEU 50 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 1ttvA5 LEU 50 HG -0.03 -0.04 0.01 -0.04 1.64 1.55 1ttvA5 LEU 50 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1ttvA5 LEU 50 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 1ttvA5 TYR 51 H -0.05 0.20 -0.97 -0.55 8.29 6.91 1ttvA5 TYR 51 HA -0.06 -0.01 0.51 -0.75 4.56 4.24 1ttvA5 TYR 51 HB2 -0.12 0.11 0.13 -0.04 3.06 3.14 1ttvA5 TYR 51 HB3 -0.36 0.13 0.25 -0.04 2.98 2.96 1ttvA5 TYR 51 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 1ttvA5 TYR 51 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 1ttvA5 HIS 52 H -0.50 0.79 0.17 -0.55 8.41 8.32 1ttvA5 HIS 52 HA -0.03 0.11 0.38 -0.75 4.63 4.33 1ttvA5 HIS 52 HB2 -0.10 -0.04 -0.01 -0.04 3.26 3.07 1ttvA5 HIS 52 HB3 -0.04 0.03 0.00 -0.04 3.20 3.15 1ttvA5 HIS 52 HD2 -0.40 -0.11 -0.18 -0.04 6.97 6.23 1ttvA5 HIS 52 HE1 0.16 -0.04 -0.04 -0.04 7.75 7.79 1ttvA5 LEU 53 H 0.01 0.47 -0.48 -0.55 8.37 7.83 1ttvA5 LEU 53 HA 0.12 -0.01 0.34 -0.75 4.35 4.04 1ttvA5 LEU 53 HB2 0.04 0.26 0.06 -0.04 1.64 1.95 1ttvA5 LEU 53 HB3 0.12 -0.06 -0.06 -0.04 1.64 1.59 1ttvA5 LEU 53 HG 0.11 -0.04 -0.06 -0.04 1.64 1.61 1ttvA5 LEU 53 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 1ttvA5 LEU 53 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.63 1ttvA5 GLY 54 H -0.04 0.44 -0.11 -0.55 8.43 8.17 1ttvA5 GLY 54 HA2 0.02 -0.06 0.37 -0.51 4.01 3.84 1ttvA5 GLY 54 HA3 -0.09 0.10 0.34 -0.51 4.01 3.85 1ttvA5 GLN 55 H -0.10 0.35 -0.44 -0.55 8.47 7.74 1ttvA5 GLN 55 HA -0.04 0.03 0.56 -0.75 4.36 4.15 1ttvA5 GLN 55 HB2 0.00 0.18 0.19 -0.04 2.15 2.48 1ttvA5 GLN 55 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1ttvA5 GLN 55 HG2 -0.21 -0.09 -0.04 -0.04 2.40 2.02 1ttvA5 GLN 55 HG3 -0.44 0.05 -0.02 -0.04 2.39 1.94 1ttvA5 GLN 55 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.82 1ttvA5 GLN 55 HE22 0.10 -0.02 -0.00 -0.04 7.69 7.72 1ttvA5 TYR 56 H 0.14 0.47 -0.05 -0.55 8.29 8.30 1ttvA5 TYR 56 HA 0.00 0.10 0.51 -0.75 4.56 4.42 1ttvA5 TYR 56 HB2 0.00 0.09 -0.01 -0.04 3.06 3.11 1ttvA5 TYR 56 HB3 0.03 -0.02 0.25 -0.04 2.98 3.20 1ttvA5 TYR 56 HD2 0.02 0.12 -0.03 -0.04 7.15 7.21 1ttvA5 TYR 56 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.70 1ttvA5 ILE 57 H 0.24 0.76 0.13 -0.55 8.25 8.83 1ttvA5 ILE 57 HA -0.04 -0.04 0.37 -0.75 4.18 3.72 1ttvA5 ILE 57 HB 0.14 0.11 0.06 -0.04 1.89 2.15 1ttvA5 ILE 57 HG12 0.33 -0.08 -0.01 -0.04 1.49 1.69 1ttvA5 ILE 57 HG13 0.30 0.19 0.04 -0.04 1.21 1.70 1ttvA5 ILE 57 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 1ttvA5 ILE 57 HD13 0.24 -0.01 -0.11 -0.04 0.88 0.96 1ttvA5 MET 58 H 0.06 0.40 -0.27 -0.55 8.47 8.12 1ttvA5 MET 58 HA 0.31 -0.03 0.37 -0.75 4.52 4.42 1ttvA5 MET 58 HB2 0.06 -0.05 0.08 -0.04 2.15 2.21 1ttvA5 MET 58 HB3 0.03 0.05 0.16 -0.04 2.03 2.24 1ttvA5 MET 58 HG2 0.01 0.02 0.19 -0.04 2.63 2.80 1ttvA5 MET 58 HG3 0.01 0.09 -0.18 -0.04 2.56 2.44 1ttvA5 MET 58 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 1ttvA5 ALA 59 H -0.05 0.23 -0.66 -0.55 8.40 7.37 1ttvA5 ALA 59 HA -0.04 0.03 0.49 -0.75 4.34 4.06 1ttvA5 ALA 59 HB3 -0.10 0.03 0.17 -0.04 1.41 1.47 1ttvA5 LYS 60 H -0.29 0.48 0.10 -0.55 8.42 8.16 1ttvA5 LYS 60 HA -0.16 0.05 0.44 -0.75 4.32 3.90 1ttvA5 LYS 60 HB2 -0.42 0.01 0.10 -0.04 1.87 1.52 1ttvA5 LYS 60 HB3 -0.20 -0.04 -0.08 -0.04 1.79 1.43 1ttvA5 LYS 60 HG2 -0.31 -0.11 0.00 -0.04 1.46 1.00 1ttvA5 LYS 60 HG3 -0.16 0.01 0.04 -0.04 1.46 1.31 1ttvA5 LYS 60 HD2 -0.17 -0.02 -0.02 -0.04 1.69 1.44 1ttvA5 LYS 60 HD3 -0.25 -0.01 -0.09 -0.04 1.68 1.28 1ttvA5 LYS 60 HE2 -1.00 0.28 0.07 -0.04 2.99 2.29 1ttvA5 LYS 60 HE3 -1.05 -0.13 -0.02 -0.04 2.99 1.74 1ttvA5 GLN 61 H -0.14 0.54 -0.27 -0.55 8.47 8.06 1ttvA5 GLN 61 HA -0.40 -0.03 0.30 -0.75 4.36 3.48 1ttvA5 GLN 61 HB2 -0.17 0.11 -0.37 -0.04 2.15 1.68 1ttvA5 GLN 61 HB3 -0.24 0.05 0.42 -0.04 2.02 2.21 1ttvA5 GLN 61 HG2 -0.48 -0.04 0.06 -0.04 2.40 1.90 1ttvA5 GLN 61 HG3 -0.82 -0.04 0.03 -0.04 2.39 1.53 1ttvA5 GLN 61 HE21 -0.04 0.21 -0.01 -0.04 6.97 7.09 1ttvA5 GLN 61 HE22 -0.01 -0.08 0.02 -0.04 7.69 7.57 1ttvA5 LEU 62 H -0.13 0.23 0.07 -0.55 8.37 7.99 1ttvA5 LEU 62 HA -0.19 0.22 0.58 -0.75 4.35 4.21 1ttvA5 LEU 62 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.47 1ttvA5 LEU 62 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.47 1ttvA5 LEU 62 HG -0.07 0.06 0.02 -0.04 1.64 1.60 1ttvA5 LEU 62 HD13 0.14 -0.03 -0.06 -0.04 0.93 0.93 1ttvA5 LEU 62 HD23 -0.11 0.03 -0.30 -0.04 0.89 0.47 1ttvA5 TYR 63 H -0.33 0.02 -0.20 -0.55 8.29 7.23 1ttvA5 TYR 63 HA -0.05 0.19 0.76 -0.75 4.56 4.71 1ttvA5 TYR 63 HB2 -0.03 0.13 0.12 -0.04 3.06 3.24 1ttvA5 TYR 63 HB3 -0.03 -0.11 0.02 -0.04 2.98 2.82 1ttvA5 TYR 63 HD2 -0.02 0.06 -0.35 -0.04 7.15 6.80 1ttvA5 TYR 63 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 1ttvA5 ASP 64 H 0.15 0.40 0.28 -0.55 8.40 8.69 1ttvA5 ASP 64 HA 0.12 0.10 0.57 -0.75 4.63 4.68 1ttvA5 ASP 64 HB2 0.22 -0.00 0.09 -0.04 2.71 2.97 1ttvA5 ASP 64 HB3 0.04 0.04 0.13 -0.04 2.70 2.88 1ttvA5 GLU 65 H 0.07 0.11 0.13 -0.55 8.60 8.37 1ttvA5 GLU 65 HA 0.15 0.14 0.30 -0.75 4.29 4.13 1ttvA5 GLU 65 HB2 0.04 -0.03 0.17 -0.04 2.09 2.23 1ttvA5 GLU 65 HB3 0.04 0.00 -0.03 -0.04 1.99 1.97 1ttvA5 GLU 65 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1ttvA5 GLU 65 HG3 0.03 0.01 0.04 -0.04 2.34 2.37 1ttvA5 LYS 66 H 0.04 0.01 -0.09 -0.55 8.42 7.83 1ttvA5 LYS 66 HA 0.02 0.08 0.35 -0.75 4.32 4.02 1ttvA5 LYS 66 HB2 -0.00 -0.13 0.11 -0.04 1.87 1.81 1ttvA5 LYS 66 HB3 0.01 0.03 0.02 -0.04 1.79 1.80 1ttvA5 LYS 66 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 1ttvA5 LYS 66 HG3 0.01 0.02 0.04 -0.04 1.46 1.50 1ttvA5 LYS 66 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1ttvA5 LYS 66 HD3 -0.00 0.04 0.03 -0.04 1.68 1.71 1ttvA5 LYS 66 HE2 0.02 0.04 0.04 -0.04 2.99 3.05 1ttvA5 LYS 66 HE3 0.03 -0.13 0.11 -0.04 2.99 2.96 1ttvA5 GLN 67 H -0.00 0.02 -0.14 -0.55 8.47 7.80 1ttvA5 GLN 67 HA 0.05 0.14 0.78 -0.75 4.36 4.58 1ttvA5 GLN 67 HB2 -0.16 -0.02 0.09 -0.04 2.15 2.01 1ttvA5 GLN 67 HB3 -0.25 -0.07 0.00 -0.04 2.02 1.66 1ttvA5 GLN 67 HG2 0.03 0.05 -0.05 -0.04 2.40 2.39 1ttvA5 GLN 67 HG3 -0.02 -0.07 -0.09 -0.04 2.39 2.17 1ttvA5 GLN 67 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.86 1ttvA5 GLN 67 HE22 -0.08 0.02 -0.04 -0.04 7.69 7.54 1ttvA5 GLN 68 H 0.07 0.17 0.17 -0.55 8.47 8.34 1ttvA5 GLN 68 HA -0.02 0.34 0.60 -0.75 4.36 4.52 1ttvA5 GLN 68 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.19 1ttvA5 GLN 68 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.88 1ttvA5 GLN 68 HG2 -0.16 -0.03 0.02 -0.04 2.40 2.19 1ttvA5 GLN 68 HG3 -0.18 0.10 -0.01 -0.04 2.39 2.26 1ttvA5 GLN 68 HE21 0.01 0.05 0.07 -0.04 6.97 7.06 1ttvA5 GLN 68 HE22 -0.01 -0.10 0.06 -0.04 7.69 7.59 1ttvA5 HIS 69 H 0.15 0.04 -0.09 -0.55 8.41 7.96 1ttvA5 HIS 69 HA -0.02 0.23 0.64 -0.75 4.63 4.73 1ttvA5 HIS 69 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.28 1ttvA5 HIS 69 HB3 -0.02 0.06 0.05 -0.04 3.20 3.25 1ttvA5 HIS 69 HD2 -0.02 -0.17 -0.00 -0.04 6.97 6.74 1ttvA5 HIS 69 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.71 1ttvA5 ILE 70 H -0.15 0.28 -0.71 -0.55 8.25 7.12 1ttvA5 ILE 70 HA -0.25 0.12 0.96 -0.75 4.18 4.25 1ttvA5 ILE 70 HB -0.15 0.10 0.06 -0.04 1.89 1.86 1ttvA5 ILE 70 HG12 -0.77 -0.14 -0.23 -0.04 1.49 0.31 1ttvA5 ILE 70 HG13 -0.29 0.04 -0.07 -0.04 1.21 0.84 1ttvA5 ILE 70 HG23 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1ttvA5 ILE 70 HD13 -0.38 0.05 -0.18 -0.04 0.88 0.33 1ttvA5 VAL 71 H -0.33 0.47 0.18 -0.55 8.24 8.01 1ttvA5 VAL 71 HA -0.06 0.30 0.88 -0.75 4.13 4.49 1ttvA5 VAL 71 HB -1.15 -0.01 0.11 -0.04 2.12 1.04 1ttvA5 VAL 71 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 1ttvA5 VAL 71 HG23 -0.14 0.02 -0.34 -0.04 0.95 0.46 1ttvA5 HIS 72 H 0.06 0.41 0.06 -0.55 8.41 8.40 1ttvA5 HIS 72 HA 0.00 0.19 1.11 -0.75 4.63 5.17 1ttvA5 HIS 72 HB2 -0.00 0.09 0.08 -0.04 3.26 3.38 1ttvA5 HIS 72 HB3 -0.05 -0.14 -0.06 -0.04 3.20 2.90 1ttvA5 HIS 72 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 1ttvA5 HIS 72 HE1 -0.04 -0.07 0.01 -0.04 7.75 7.60 1ttvA5 CYS 73 H 0.07 0.22 -0.07 -0.55 8.50 8.17 1ttvA5 CYS 73 HA -0.12 0.16 0.91 -0.75 4.58 4.77 1ttvA5 CYS 73 HB2 -0.04 -0.01 -0.13 -0.04 2.97 2.75 1ttvA5 CYS 73 HB3 0.02 -0.13 -0.01 -0.04 2.97 2.80 1ttvA5 SER 74 H -0.02 0.18 0.05 -0.55 8.46 8.13 1ttvA5 SER 74 HA 0.04 0.13 0.48 -0.75 4.49 4.38 1ttvA5 SER 74 HB2 0.01 0.00 0.04 -0.04 3.95 3.97 1ttvA5 SER 74 HB3 0.03 0.02 0.06 -0.04 3.93 3.99 1ttvA5 ASN 75 H -0.01 0.10 -0.11 -0.55 8.53 7.96 1ttvA5 ASN 75 HA 0.00 0.20 0.87 -0.75 4.76 5.08 1ttvA5 ASN 75 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.93 1ttvA5 ASN 75 HB3 -0.01 0.03 0.08 -0.04 2.79 2.84 1ttvA5 ASN 75 HD21 0.00 -0.10 -0.52 -0.04 7.03 6.36 1ttvA5 ASN 75 HD22 0.00 0.02 -0.10 -0.04 7.74 7.62 1ttvA5 ASP 76 H 0.01 0.37 -0.10 -0.55 8.40 8.13 1ttvA5 ASP 76 HA 0.01 0.21 0.52 -0.75 4.63 4.61 1ttvA5 ASP 76 HB2 0.01 0.04 -0.49 -0.04 2.71 2.22 1ttvA5 ASP 76 HB3 0.05 -0.31 -0.03 -0.04 2.70 2.37 1ttvA5 PRO 77 HA -0.03 0.09 0.30 -0.51 4.44 4.29 1ttvA5 PRO 77 HB2 0.01 0.05 -0.09 -0.04 2.28 2.20 1ttvA5 PRO 77 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1ttvA5 PRO 77 HG2 0.17 0.05 0.04 -0.04 2.03 2.25 1ttvA5 PRO 77 HG3 0.05 0.10 0.05 -0.04 2.03 2.19 1ttvA5 PRO 77 HD2 0.04 0.15 0.20 -0.04 3.68 4.03 1ttvA5 PRO 77 HD3 0.01 0.18 0.09 -0.04 3.65 3.88 1ttvA5 LEU 78 H 0.06 0.07 -0.62 -0.55 8.37 7.33 1ttvA5 LEU 78 HA -0.37 0.11 0.45 -0.75 4.35 3.78 1ttvA5 LEU 78 HB2 0.28 0.03 0.01 -0.04 1.64 1.91 1ttvA5 LEU 78 HB3 0.17 -0.03 0.04 -0.04 1.64 1.77 1ttvA5 LEU 78 HG 0.05 -0.01 -0.12 -0.04 1.64 1.52 1ttvA5 LEU 78 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.61 1ttvA5 LEU 78 HD23 0.46 0.01 -0.09 -0.04 0.89 1.23 1ttvA5 GLY 79 H 0.07 0.11 -0.01 -0.55 8.43 8.05 1ttvA5 GLY 79 HA2 0.17 -0.07 0.35 -0.51 4.01 3.95 1ttvA5 GLY 79 HA3 0.11 0.31 0.36 -0.51 4.01 4.28 1ttvA5 GLU 80 H -0.03 0.61 -0.38 -0.55 8.60 8.26 1ttvA5 GLU 80 HA -0.01 0.09 0.44 -0.75 4.29 4.06 1ttvA5 GLU 80 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.98 1ttvA5 GLU 80 HB3 -0.04 -0.02 -0.11 -0.04 1.99 1.78 1ttvA5 GLU 80 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1ttvA5 GLU 80 HG3 -0.04 0.03 -0.27 -0.04 2.34 2.01 1ttvA5 LEU 81 H -0.19 0.28 -0.40 -0.55 8.37 7.51 1ttvA5 LEU 81 HA -0.12 0.04 0.53 -0.75 4.35 4.04 1ttvA5 LEU 81 HB2 -0.27 0.16 0.19 -0.04 1.64 1.67 1ttvA5 LEU 81 HB3 -0.69 0.01 0.26 -0.04 1.64 1.18 1ttvA5 LEU 81 HG -0.23 0.04 -0.17 -0.04 1.64 1.24 1ttvA5 LEU 81 HD13 -0.10 -0.03 0.04 -0.04 0.93 0.80 1ttvA5 LEU 81 HD23 -0.27 -0.05 -0.03 -0.04 0.89 0.50 1ttvA5 PHE 82 H -0.46 0.52 0.07 -0.55 8.34 7.92 1ttvA5 PHE 82 HA -0.08 0.06 0.33 -0.75 4.62 4.19 1ttvA5 PHE 82 HB2 -0.13 -0.02 -0.02 -0.04 3.15 2.93 1ttvA5 PHE 82 HB3 -0.18 -0.03 -0.04 -0.04 3.06 2.77 1ttvA5 PHE 82 HD2 -0.18 0.04 -0.18 -0.04 7.28 6.92 1ttvA5 PHE 82 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.16 1ttvA5 PHE 82 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 1ttvA5 GLY 83 H 0.04 0.23 -0.57 -0.55 8.43 7.59 1ttvA5 GLY 83 HA2 0.03 0.06 0.22 -0.51 4.01 3.82 1ttvA5 GLY 83 HA3 0.04 0.09 0.55 -0.51 4.01 4.17 1ttvA5 VAL 84 H 0.10 0.33 0.09 -0.55 8.24 8.22 1ttvA5 VAL 84 HA 0.07 0.19 0.85 -0.75 4.13 4.49 1ttvA5 VAL 84 HB 0.14 -0.10 0.03 -0.04 2.12 2.14 1ttvA5 VAL 84 HG13 0.02 0.05 -0.26 -0.04 0.97 0.74 1ttvA5 VAL 84 HG23 0.13 -0.01 -0.20 -0.04 0.95 0.83 1ttvA5 GLN 85 H 0.11 0.11 0.15 -0.55 8.47 8.30 1ttvA5 GLN 85 HA 0.10 0.26 0.75 -0.75 4.36 4.72 1ttvA5 GLN 85 HB2 0.06 0.06 -0.02 -0.04 2.15 2.21 1ttvA5 GLN 85 HB3 0.08 -0.00 0.06 -0.04 2.02 2.11 1ttvA5 GLN 85 HG2 0.09 -0.02 -0.22 -0.04 2.40 2.22 1ttvA5 GLN 85 HG3 0.07 -0.05 -0.01 -0.04 2.39 2.36 1ttvA5 GLN 85 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.91 1ttvA5 GLN 85 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 1ttvA5 GLU 86 H 0.17 0.10 0.13 -0.55 8.60 8.45 1ttvA5 GLU 86 HA 0.17 0.28 0.72 -0.75 4.29 4.70 1ttvA5 GLU 86 HB2 0.05 -0.03 -0.06 -0.04 2.09 2.01 1ttvA5 GLU 86 HB3 0.14 0.11 -0.18 -0.04 1.99 2.02 1ttvA5 GLU 86 HG2 0.07 -0.05 -0.11 -0.04 2.34 2.21 1ttvA5 GLU 86 HG3 0.07 0.00 -0.09 -0.04 2.34 2.29 1ttvA5 PHE 87 H -0.14 0.54 0.18 -0.55 8.34 8.36 1ttvA5 PHE 87 HA 0.02 0.07 0.56 -0.75 4.62 4.52 1ttvA5 PHE 87 HB2 0.01 -0.00 -0.00 -0.04 3.15 3.11 1ttvA5 PHE 87 HB3 0.03 0.12 -0.22 -0.04 3.06 2.95 1ttvA5 PHE 87 HD2 0.05 -0.03 -0.39 -0.04 7.28 6.87 1ttvA5 PHE 87 HE2 0.12 -0.01 -0.17 -0.04 7.38 7.27 1ttvA5 PHE 87 HZ 0.21 -0.01 -0.13 -0.04 7.32 7.35 1ttvA5 SER 88 H 0.13 0.19 0.15 -0.55 8.46 8.38 1ttvA5 SER 88 HA -0.09 0.24 1.01 -0.75 4.49 4.90 1ttvA5 SER 88 HB2 0.13 -0.08 0.07 -0.04 3.95 4.03 1ttvA5 SER 88 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 1ttvA5 VAL 89 H 0.02 0.52 0.23 -0.55 8.24 8.46 1ttvA5 VAL 89 HA 0.23 0.07 0.29 -0.75 4.13 3.98 1ttvA5 VAL 89 HB 0.20 0.01 0.02 -0.04 2.12 2.30 1ttvA5 VAL 89 HG13 0.15 0.01 -0.05 -0.04 0.97 1.05 1ttvA5 VAL 89 HG23 0.10 0.02 0.05 -0.04 0.95 1.08 1ttvA5 LYS 90 H 0.13 0.07 -0.50 -0.55 8.42 7.57 1ttvA5 LYS 90 HA -0.11 0.08 0.33 -0.75 4.32 3.86 1ttvA5 LYS 90 HB2 0.08 -0.04 0.02 -0.04 1.87 1.90 1ttvA5 LYS 90 HB3 -0.03 0.03 -0.03 -0.04 1.79 1.71 1ttvA5 LYS 90 HG2 -0.12 0.04 0.06 -0.04 1.46 1.39 1ttvA5 LYS 90 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1ttvA5 LYS 90 HD2 -0.43 -0.00 0.00 -0.04 1.69 1.22 1ttvA5 LYS 90 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 1ttvA5 LYS 90 HE2 -0.09 -0.00 0.01 -0.04 2.99 2.87 1ttvA5 LYS 90 HE3 -0.15 0.02 0.01 -0.04 2.99 2.82 1ttvA5 GLU 91 H 0.06 0.36 -0.51 -0.55 8.60 7.96 1ttvA5 GLU 91 HA -0.01 0.13 0.73 -0.75 4.29 4.39 1ttvA5 GLU 91 HB2 0.07 0.09 0.23 -0.04 2.09 2.43 1ttvA5 GLU 91 HB3 0.03 -0.10 0.15 -0.04 1.99 2.03 1ttvA5 GLU 91 HG2 0.03 -0.06 -0.07 -0.04 2.34 2.19 1ttvA5 GLU 91 HG3 0.05 0.03 0.06 -0.04 2.34 2.43 1ttvA5 HIS 92 H -0.07 0.46 0.04 -0.55 8.41 8.29 1ttvA5 HIS 92 HA 0.05 0.10 0.38 -0.75 4.63 4.41 1ttvA5 HIS 92 HB2 0.01 -0.00 0.12 -0.04 3.26 3.35 1ttvA5 HIS 92 HB3 0.03 -0.00 0.03 -0.04 3.20 3.22 1ttvA5 HIS 92 HD2 0.06 0.11 -0.00 -0.04 6.97 7.10 1ttvA5 HIS 92 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1ttvA5 ARG 93 H 0.07 0.09 -0.31 -0.55 8.46 7.76 1ttvA5 ARG 93 HA 0.04 0.11 0.41 -0.75 4.34 4.15 1ttvA5 ARG 93 HB2 0.02 -0.04 0.04 -0.04 1.90 1.88 1ttvA5 ARG 93 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 1ttvA5 ARG 93 HG2 -0.02 0.02 0.00 -0.04 1.67 1.64 1ttvA5 ARG 93 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 1ttvA5 ARG 93 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1ttvA5 ARG 93 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1ttvA5 ARG 94 H 0.05 0.19 -0.27 -0.55 8.46 7.87 1ttvA5 ARG 94 HA -0.00 0.10 0.45 -0.75 4.34 4.13 1ttvA5 ARG 94 HB2 0.03 0.08 0.19 -0.04 1.90 2.16 1ttvA5 ARG 94 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 1ttvA5 ARG 94 HG2 -0.01 0.03 0.02 -0.04 1.67 1.68 1ttvA5 ARG 94 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 1ttvA5 ARG 94 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1ttvA5 ARG 94 HD3 0.03 -0.02 0.07 -0.04 3.22 3.26 1ttvA5 ILE 95 H 0.03 0.41 -0.07 -0.55 8.25 8.08 1ttvA5 ILE 95 HA -0.27 0.03 0.37 -0.75 4.18 3.56 1ttvA5 ILE 95 HB 0.05 0.07 0.11 -0.04 1.89 2.09 1ttvA5 ILE 95 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 1ttvA5 ILE 95 HG13 0.11 0.18 0.02 -0.04 1.21 1.47 1ttvA5 ILE 95 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.68 1ttvA5 ILE 95 HD13 0.22 0.02 -0.04 -0.04 0.88 1.04 1ttvA5 TYR 96 H 0.14 0.50 -0.14 -0.55 8.29 8.24 1ttvA5 TYR 96 HA -0.04 -0.01 0.31 -0.75 4.56 4.07 1ttvA5 TYR 96 HB2 -0.01 0.18 0.15 -0.04 3.06 3.34 1ttvA5 TYR 96 HB3 -0.01 0.07 0.01 -0.04 2.98 3.01 1ttvA5 TYR 96 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.05 1ttvA5 TYR 96 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 1ttvA5 ALA 97 H 0.07 0.30 -0.53 -0.55 8.40 7.69 1ttvA5 ALA 97 HA 0.04 0.04 0.52 -0.75 4.34 4.19 1ttvA5 ALA 97 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1ttvA5 MET 98 H -0.11 0.55 0.00 -0.55 8.47 8.36 1ttvA5 MET 98 HA -0.10 0.06 0.41 -0.75 4.52 4.14 1ttvA5 MET 98 HB2 -0.49 -0.02 0.25 -0.04 2.15 1.85 1ttvA5 MET 98 HB3 -0.57 -0.02 -0.00 -0.04 2.03 1.40 1ttvA5 MET 98 HG2 -0.24 0.02 -0.01 -0.04 2.63 2.36 1ttvA5 MET 98 HG3 -0.18 0.16 0.06 -0.04 2.56 2.56 1ttvA5 MET 98 HE3 -1.29 -0.01 -0.09 -0.04 2.10 0.67 1ttvA5 ILE 99 H -0.22 0.55 0.03 -0.55 8.25 8.06 1ttvA5 ILE 99 HA 0.15 0.01 0.28 -0.75 4.18 3.88 1ttvA5 ILE 99 HB -0.02 -0.03 -0.09 -0.04 1.89 1.70 1ttvA5 ILE 99 HG12 -0.14 -0.10 -0.17 -0.04 1.49 1.05 1ttvA5 ILE 99 HG13 -0.16 0.12 -0.01 -0.04 1.21 1.12 1ttvA5 ILE 99 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 1ttvA5 ILE 99 HD13 -0.30 0.00 -0.15 -0.04 0.88 0.39 1ttvA5 SER 100 H -0.09 0.23 -0.76 -0.55 8.46 7.29 1ttvA5 SER 100 HA -0.07 -0.04 0.33 -0.75 4.49 3.95 1ttvA5 SER 100 HB2 -0.03 0.13 0.26 -0.04 3.95 4.27 1ttvA5 SER 100 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.81 1ttvA5 ARG 101 H -0.02 0.59 -0.03 -0.55 8.46 8.46 1ttvA5 ARG 101 HA 0.00 0.00 0.42 -0.75 4.34 4.01 1ttvA5 ARG 101 HB2 0.01 0.14 0.12 -0.04 1.90 2.12 1ttvA5 ARG 101 HB3 0.01 -0.07 0.12 -0.04 1.80 1.82 1ttvA5 ARG 101 HG2 0.00 -0.09 0.08 -0.04 1.67 1.62 1ttvA5 ARG 101 HG3 -0.01 0.26 0.18 -0.04 1.67 2.06 1ttvA5 ARG 101 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1ttvA5 ARG 101 HD3 -0.01 0.03 0.02 -0.04 3.22 3.21 1ttvA5 ASN 102 H 0.02 0.25 -0.85 -0.55 8.53 7.40 1ttvA5 ASN 102 HA 0.01 0.12 0.68 -0.75 4.76 4.82 1ttvA5 ASN 102 HB2 0.08 0.08 0.11 -0.04 2.88 3.11 1ttvA5 ASN 102 HB3 0.01 -0.21 0.21 -0.04 2.79 2.76 1ttvA5 ASN 102 HD21 0.20 -0.13 -0.15 -0.04 7.03 6.91 1ttvA5 ASN 102 HD22 0.24 0.08 -0.35 -0.04 7.74 7.67 1ttvA5 LEU 103 H 0.00 0.37 -0.64 -0.55 8.37 7.55 1ttvA5 LEU 103 HA 0.01 0.14 0.99 -0.75 4.35 4.73 1ttvA5 LEU 103 HB2 -0.00 0.09 0.13 -0.04 1.64 1.82 1ttvA5 LEU 103 HB3 0.00 -0.19 -0.10 -0.04 1.64 1.31 1ttvA5 LEU 103 HG -0.02 0.27 -0.06 -0.04 1.64 1.80 1ttvA5 LEU 103 HD13 -0.04 -0.05 -0.01 -0.04 0.93 0.78 1ttvA5 LEU 103 HD23 -0.00 -0.06 -0.28 -0.04 0.89 0.51 1ttvA5 VAL 104 H 0.01 0.24 0.08 -0.55 8.24 8.01 1ttvA5 VAL 104 HA 0.00 0.05 0.36 -0.75 4.13 3.79 1ttvA5 VAL 104 HB 0.00 0.00 0.04 -0.04 2.12 2.13 1ttvA5 VAL 104 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 1ttvA5 VAL 104 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 1ttvA5 SER 105 H 0.01 0.11 0.03 -0.55 8.46 8.06 1ttvA5 SER 105 HA 0.00 0.21 0.92 -0.75 4.49 4.86 1ttvA5 SER 105 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1ttvA5 SER 105 HB3 0.00 0.05 -0.04 -0.04 3.93 3.91 1ttvA5 ALA 106 H 0.00 0.23 0.09 -0.55 8.40 8.17 1ttvA5 ALA 106 HA 0.01 -0.05 0.52 -0.75 4.34 4.06 1ttvA5 ALA 106 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1ttvA5 ASN 107 H 0.01 0.13 0.24 -0.55 8.53 8.36 1ttvA5 ASN 107 HA -0.00 0.06 0.56 -0.75 4.76 4.62 1ttvA5 ASN 107 HB2 0.00 -0.06 -0.20 -0.04 2.88 2.58 1ttvA5 ASN 107 HB3 -0.00 -0.08 0.05 -0.04 2.79 2.71 1ttvA5 ASN 107 HD21 -0.01 0.03 -0.15 -0.04 7.03 6.86 1ttvA5 ASN 107 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.58 1ttvA5 VAL 108 H -0.00 0.23 0.20 -0.55 8.24 8.12 1ttvA5 VAL 108 HA -0.00 0.13 0.91 -0.75 4.13 4.41 1ttvA5 VAL 108 HB 0.00 0.02 -0.16 -0.04 2.12 1.94 1ttvA5 VAL 108 HG13 -0.00 0.06 -0.18 -0.04 0.97 0.80 1ttvA5 VAL 108 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1ttvA5 LYS 109 H -0.00 0.11 0.12 -0.55 8.42 8.10 1ttvA5 LYS 109 HA -0.01 0.01 0.48 -0.75 4.32 4.05 1ttvA5 LYS 109 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 1ttvA5 LYS 109 HB3 -0.01 0.28 0.08 -0.04 1.79 2.10 1ttvA5 LYS 109 HG2 -0.01 -0.08 0.12 -0.04 1.46 1.45 1ttvA5 LYS 109 HG3 -0.01 0.06 0.05 -0.04 1.46 1.52 1ttvA5 LYS 109 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1ttvA5 LYS 109 HD3 -0.01 -0.17 0.06 -0.04 1.68 1.52 1ttvA5 LYS 109 HE2 -0.01 0.06 0.05 -0.04 2.99 3.06 1ttvA5 LYS 109 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.97 1ttvA5 GLU 110 H -0.01 0.09 0.20 -0.55 8.60 8.34 1ttvA5 GLU 110 HA -0.01 0.11 0.39 -0.75 4.29 4.03 1ttvA5 GLU 110 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 1ttvA5 GLU 110 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1ttvA5 GLU 110 HG2 -0.01 0.04 0.06 -0.04 2.34 2.40 1ttvA5 GLU 110 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.43 1ttvA5 SER 111 H -0.01 -0.03 -0.15 -0.55 8.46 7.73 1ttvA5 SER 111 HA -0.01 0.17 0.73 -0.75 4.49 4.63 1ttvA5 SER 111 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.91 1ttvA5 SER 111 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 1ttvA5 SER 112 H -0.02 0.18 0.05 -0.55 8.46 8.12 1ttvA5 SER 112 HA -0.02 0.15 0.90 -0.75 4.49 4.76 1ttvA5 SER 112 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 1ttvA5 SER 112 HB3 -0.03 0.03 0.01 -0.04 3.93 3.91 1ttvA5 GLU 113 H -0.03 0.14 0.02 -0.55 8.60 8.19 1ttvA5 GLU 113 HA -0.06 0.05 0.51 -0.75 4.29 4.04 1ttvA5 GLU 113 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 1ttvA5 GLU 113 HB3 -0.05 0.06 0.05 -0.04 1.99 2.01 1ttvA5 GLU 113 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1ttvA5 GLU 113 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1ttvA5 ASP 114 H -0.15 0.10 0.19 -0.55 8.40 8.00 1ttvA5 ASP 114 HA -0.15 0.19 0.77 -0.75 4.63 4.68 1ttvA5 ASP 114 HB2 -0.35 0.01 -0.02 -0.04 2.71 2.32 1ttvA5 ASP 114 HB3 -0.19 0.07 0.04 -0.04 2.70 2.58 1ttvA5 ILE 115 H -0.17 0.23 0.08 -0.55 8.25 7.84 1ttvA5 ILE 115 HA -0.13 0.14 0.93 -0.75 4.18 4.37 1ttvA5 ILE 115 HB -0.05 0.04 0.16 -0.04 1.89 2.00 1ttvA5 ILE 115 HG12 -0.05 0.04 -0.17 -0.04 1.49 1.27 1ttvA5 ILE 115 HG13 -0.07 0.01 -0.14 -0.04 1.21 0.97 1ttvA5 ILE 115 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1ttvA5 ILE 115 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1ttvA5 PHE 116 H -0.11 0.25 0.06 -0.55 8.34 7.99 1ttvA5 PHE 116 HA -0.00 0.13 0.43 -0.75 4.62 4.43 1ttvA5 PHE 116 HB2 -0.00 0.02 0.12 -0.04 3.15 3.24 1ttvA5 PHE 116 HB3 -0.00 0.02 0.07 -0.04 3.06 3.11 1ttvA5 PHE 116 HD2 -0.00 0.03 0.03 -0.04 7.28 7.30 1ttvA5 PHE 116 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1ttvA5 PHE 116 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1ttvA5 GLY 117 H 0.10 0.04 -0.25 -0.55 8.43 7.77 1ttvA5 GLY 117 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 1ttvA5 GLY 117 HA3 0.06 0.23 0.62 -0.51 4.01 4.41 1ttvA5 ASN 118 H 0.13 0.08 -0.57 -0.55 8.53 7.62 1ttvA5 ASN 118 HA 0.03 0.18 0.88 -0.75 4.76 5.10 1ttvA5 ASN 118 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1ttvA5 ASN 118 HB3 0.01 0.02 -0.03 -0.04 2.79 2.74 1ttvA5 ASN 118 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1ttvA5 ASN 118 HD22 0.01 0.01 -0.04 -0.04 7.74 7.69 1ttvA5 VAL 119 H 0.03 0.24 0.00 -0.55 8.24 7.96 1ttvA5 VAL 119 HA 0.02 0.06 0.16 -0.75 4.13 3.63 1ttvA5 VAL 119 HB 0.02 0.20 0.04 -0.04 2.12 2.35 1ttvA5 VAL 119 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 1ttvA5 VAL 119 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76