============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 15 0.900 -22.040 21.249 -13.885 -99.200 -91.000 HIS 16 0.900 -22.629 17.208 -19.022 -99.200 -91.000 PHE 24 1.000 -9.739 11.574 -15.194 -99.200 -91.000 HIS 38 0.900 7.099 3.701 -12.991 -99.200 -91.000 TYR 40 0.840 -4.422 8.281 -14.307 -99.200 -91.000 PHE 52 1.000 2.347 26.557 -32.955 -99.200 -91.000 TRP 66 1.040 -0.489 2.930 -16.869 -99.200 -91.000 TRP6 66 1.020 -1.116 2.524 -14.627 -99.200 -91.000 HIS 71 0.900 2.876 -3.689 -13.624 -99.200 -91.000 HIS 75 0.900 -5.619 2.873 -14.115 -99.200 -91.000 HIS 80 0.900 -7.889 3.573 -8.325 -99.200 -91.000 TYR 84 0.840 -13.149 8.386 -14.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tuvA1 MET 1 HA -0.00 -0.09 0.22 -0.75 4.52 3.90 1tuvA1 MET 1 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 1tuvA1 MET 1 HB3 0.04 0.14 0.16 -0.04 2.03 2.32 1tuvA1 MET 1 HG2 0.04 -0.03 -0.04 -0.04 2.63 2.56 1tuvA1 MET 1 HG3 0.02 -0.01 -0.13 -0.04 2.56 2.39 1tuvA1 MET 1 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 1tuvA1 LEU 2 H 0.10 0.48 0.17 -0.55 8.37 8.57 1tuvA1 LEU 2 HA 0.06 0.20 0.92 -0.75 4.35 4.78 1tuvA1 LEU 2 HB2 0.17 -0.10 -0.21 -0.04 1.64 1.47 1tuvA1 LEU 2 HB3 0.09 0.00 0.02 -0.04 1.64 1.71 1tuvA1 LEU 2 HG 0.18 0.03 -0.23 -0.04 1.64 1.58 1tuvA1 LEU 2 HD13 0.08 -0.05 -0.19 -0.04 0.93 0.73 1tuvA1 LEU 2 HD23 0.08 -0.04 -0.11 -0.04 0.89 0.78 1tuvA1 THR 3 H 0.06 0.58 0.32 -0.55 8.28 8.69 1tuvA1 THR 3 HA 0.06 0.32 1.08 -0.75 4.39 5.09 1tuvA1 THR 3 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 1tuvA1 THR 3 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.08 1tuvA1 VAL 4 H 0.12 0.64 0.22 -0.55 8.24 8.67 1tuvA1 VAL 4 HA 0.08 0.35 1.03 -0.75 4.13 4.84 1tuvA1 VAL 4 HB 0.25 -0.07 -0.02 -0.04 2.12 2.24 1tuvA1 VAL 4 HG13 0.10 0.00 -0.30 -0.04 0.97 0.73 1tuvA1 VAL 4 HG23 0.21 -0.01 -0.20 -0.04 0.95 0.91 1tuvA1 ILE 5 H 0.04 0.53 0.23 -0.55 8.25 8.50 1tuvA1 ILE 5 HA 0.00 0.48 1.03 -0.75 4.18 4.94 1tuvA1 ILE 5 HB 0.01 -0.08 0.15 -0.04 1.89 1.93 1tuvA1 ILE 5 HG12 -0.00 0.06 -0.00 -0.04 1.49 1.50 1tuvA1 ILE 5 HG13 0.01 -0.07 -0.32 -0.04 1.21 0.80 1tuvA1 ILE 5 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 1tuvA1 ILE 5 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1tuvA1 ALA 6 H -0.01 0.55 0.23 -0.55 8.40 8.62 1tuvA1 ALA 6 HA 0.03 0.25 1.02 -0.75 4.34 4.89 1tuvA1 ALA 6 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 1tuvA1 GLU 7 H 0.03 0.71 0.34 -0.55 8.60 9.13 1tuvA1 GLU 7 HA 0.01 0.29 1.25 -0.75 4.29 5.09 1tuvA1 GLU 7 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1tuvA1 GLU 7 HB3 0.02 -0.06 0.19 -0.04 1.99 2.10 1tuvA1 GLU 7 HG2 0.03 0.01 -0.32 -0.04 2.34 2.01 1tuvA1 GLU 7 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 1tuvA1 ILE 8 H 0.05 0.82 0.36 -0.55 8.25 8.92 1tuvA1 ILE 8 HA 0.08 0.20 1.03 -0.75 4.18 4.74 1tuvA1 ILE 8 HB 0.14 -0.06 0.21 -0.04 1.89 2.14 1tuvA1 ILE 8 HG12 0.18 0.03 -0.10 -0.04 1.49 1.56 1tuvA1 ILE 8 HG13 0.10 -0.08 -0.32 -0.04 1.21 0.88 1tuvA1 ILE 8 HG23 0.18 0.00 -0.19 -0.04 0.93 0.88 1tuvA1 ILE 8 HD13 0.32 -0.00 -0.10 -0.04 0.88 1.05 1tuvA1 ARG 9 H 0.05 0.69 0.32 -0.55 8.46 8.96 1tuvA1 ARG 9 HA 0.04 0.26 0.98 -0.75 4.34 4.86 1tuvA1 ARG 9 HB2 0.03 -0.04 0.02 -0.04 1.90 1.86 1tuvA1 ARG 9 HB3 0.02 -0.08 0.17 -0.04 1.80 1.87 1tuvA1 ARG 9 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 1tuvA1 ARG 9 HG3 0.02 0.12 0.08 -0.04 1.67 1.84 1tuvA1 ARG 9 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1tuvA1 ARG 9 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1tuvA1 THR 10 H 0.04 0.50 0.17 -0.55 8.28 8.44 1tuvA1 THR 10 HA 0.01 0.14 0.97 -0.75 4.39 4.76 1tuvA1 THR 10 HB 0.08 0.09 -0.04 -0.04 4.32 4.40 1tuvA1 THR 10 HG23 0.09 -0.00 -0.22 -0.04 1.22 1.05 1tuvA1 ARG 11 H -0.10 0.62 0.21 -0.55 8.46 8.64 1tuvA1 ARG 11 HA -0.05 0.03 0.43 -0.75 4.34 3.99 1tuvA1 ARG 11 HB2 -0.77 -0.04 0.15 -0.04 1.90 1.20 1tuvA1 ARG 11 HB3 -0.21 0.06 -0.01 -0.04 1.80 1.60 1tuvA1 ARG 11 HG2 -0.15 -0.05 -0.04 -0.04 1.67 1.40 1tuvA1 ARG 11 HG3 -0.25 0.03 -0.20 -0.04 1.67 1.21 1tuvA1 ARG 11 HD2 -0.71 0.10 0.09 -0.04 3.22 2.66 1tuvA1 ARG 11 HD3 -0.20 -0.09 0.00 -0.04 3.22 2.90 1tuvA1 PRO 12 HA 0.06 -0.04 0.55 -0.51 4.44 4.50 1tuvA1 PRO 12 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 1tuvA1 PRO 12 HB3 0.03 -0.03 0.13 -0.04 2.02 2.11 1tuvA1 PRO 12 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1tuvA1 PRO 12 HG3 0.02 0.04 0.12 -0.04 2.03 2.16 1tuvA1 PRO 12 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1tuvA1 PRO 12 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 1tuvA1 GLY 13 H 0.06 0.03 0.16 -0.55 8.43 8.14 1tuvA1 GLY 13 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1tuvA1 GLY 13 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 1tuvA1 GLN 14 H -0.09 0.11 0.16 -0.55 8.47 8.10 1tuvA1 GLN 14 HA -0.33 0.02 0.34 -0.75 4.36 3.63 1tuvA1 GLN 14 HB2 -0.17 0.12 -0.34 -0.04 2.15 1.72 1tuvA1 GLN 14 HB3 -0.63 0.05 0.18 -0.04 2.02 1.57 1tuvA1 GLN 14 HG2 -0.05 0.05 0.01 -0.04 2.40 2.37 1tuvA1 GLN 14 HG3 -0.18 0.02 0.05 -0.04 2.39 2.24 1tuvA1 GLN 14 HE21 -0.07 -0.00 0.06 -0.04 6.97 6.92 1tuvA1 GLN 14 HE22 -0.05 0.01 0.05 -0.04 7.69 7.66 1tuvA1 HIS 15 H -0.11 0.01 -0.13 -0.55 8.41 7.64 1tuvA1 HIS 15 HA -0.03 -0.07 0.24 -0.75 4.63 4.02 1tuvA1 HIS 15 HB2 -0.02 -0.09 0.22 -0.04 3.26 3.34 1tuvA1 HIS 15 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.21 1tuvA1 HIS 15 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.83 1tuvA1 HIS 15 HE1 -0.09 0.00 -0.01 -0.04 7.75 7.60 1tuvA1 HIS 16 H 0.02 0.57 -0.24 -0.55 8.41 8.21 1tuvA1 HIS 16 HA 0.11 0.09 0.47 -0.75 4.63 4.54 1tuvA1 HIS 16 HB2 0.05 0.20 0.11 -0.04 3.26 3.57 1tuvA1 HIS 16 HB3 0.04 -0.01 0.10 -0.04 3.20 3.29 1tuvA1 HIS 16 HD2 0.02 0.25 -0.29 -0.04 6.97 6.90 1tuvA1 HIS 16 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 1tuvA1 ARG 17 H 0.14 0.12 -0.11 -0.55 8.46 8.07 1tuvA1 ARG 17 HA 0.12 0.12 0.42 -0.75 4.34 4.24 1tuvA1 ARG 17 HB2 0.09 0.06 0.08 -0.04 1.90 2.08 1tuvA1 ARG 17 HB3 0.08 -0.05 0.06 -0.04 1.80 1.85 1tuvA1 ARG 17 HG2 0.10 -0.07 0.00 -0.04 1.67 1.66 1tuvA1 ARG 17 HG3 0.07 0.06 -0.05 -0.04 1.67 1.71 1tuvA1 ARG 17 HD2 0.06 -0.08 -0.11 -0.04 3.22 3.05 1tuvA1 ARG 17 HD3 0.06 -0.03 -0.11 -0.04 3.22 3.10 1tuvA1 GLN 18 H 0.09 0.04 -0.30 -0.55 8.47 7.75 1tuvA1 GLN 18 HA 0.06 0.05 0.39 -0.75 4.36 4.10 1tuvA1 GLN 18 HB2 0.06 -0.04 0.07 -0.04 2.15 2.19 1tuvA1 GLN 18 HB3 0.04 0.10 0.08 -0.04 2.02 2.20 1tuvA1 GLN 18 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 1tuvA1 GLN 18 HG3 -0.00 0.02 -0.08 -0.04 2.39 2.29 1tuvA1 GLN 18 HE21 0.04 0.04 -0.03 -0.04 6.97 6.98 1tuvA1 GLN 18 HE22 0.03 -0.03 0.00 -0.04 7.69 7.66 1tuvA1 ALA 19 H 0.03 0.51 -0.22 -0.55 8.40 8.17 1tuvA1 ALA 19 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1tuvA1 ALA 19 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 1tuvA1 VAL 20 H 0.08 0.44 -0.27 -0.55 8.24 7.93 1tuvA1 VAL 20 HA 0.00 0.05 0.42 -0.75 4.13 3.84 1tuvA1 VAL 20 HB 0.16 0.09 0.10 -0.04 2.12 2.43 1tuvA1 VAL 20 HG13 0.26 -0.02 -0.15 -0.04 0.97 1.03 1tuvA1 VAL 20 HG23 0.05 0.08 -0.02 -0.04 0.95 1.01 1tuvA1 LEU 21 H 0.14 0.57 -0.03 -0.55 8.37 8.51 1tuvA1 LEU 21 HA 0.34 -0.01 0.51 -0.75 4.35 4.45 1tuvA1 LEU 21 HB2 0.09 0.09 0.16 -0.04 1.64 1.94 1tuvA1 LEU 21 HB3 0.11 -0.03 -0.00 -0.04 1.64 1.67 1tuvA1 LEU 21 HG 0.14 0.10 0.02 -0.04 1.64 1.86 1tuvA1 LEU 21 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1tuvA1 LEU 21 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 1tuvA1 ASP 22 H 0.06 0.69 -0.18 -0.55 8.40 8.43 1tuvA1 ASP 22 HA 0.06 -0.02 0.48 -0.75 4.63 4.40 1tuvA1 ASP 22 HB2 0.00 0.18 0.17 -0.04 2.71 3.02 1tuvA1 ASP 22 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 1tuvA1 GLN 23 H 0.03 0.48 -0.17 -0.55 8.47 8.27 1tuvA1 GLN 23 HA 0.04 0.01 0.58 -0.75 4.36 4.24 1tuvA1 GLN 23 HB2 -0.05 0.12 0.16 -0.04 2.15 2.34 1tuvA1 GLN 23 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 1tuvA1 GLN 23 HG2 -0.04 0.21 0.07 -0.04 2.40 2.60 1tuvA1 GLN 23 HG3 -0.13 -0.02 -0.07 -0.04 2.39 2.13 1tuvA1 GLN 23 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1tuvA1 GLN 23 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.62 1tuvA1 PHE 24 H 0.14 0.53 -0.09 -0.55 8.34 8.37 1tuvA1 PHE 24 HA 0.13 0.01 0.57 -0.75 4.62 4.58 1tuvA1 PHE 24 HB2 0.08 0.11 0.21 -0.04 3.15 3.50 1tuvA1 PHE 24 HB3 0.07 -0.04 0.01 -0.04 3.06 3.05 1tuvA1 PHE 24 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.25 1tuvA1 PHE 24 HE2 -0.00 -0.02 -0.11 -0.04 7.38 7.20 1tuvA1 PHE 24 HZ -0.07 -0.02 -0.11 -0.04 7.32 7.08 1tuvA1 ALA 25 H 0.17 0.56 -0.16 -0.55 8.40 8.42 1tuvA1 ALA 25 HA 0.11 -0.02 0.38 -0.75 4.34 4.05 1tuvA1 ALA 25 HB3 0.07 0.03 0.13 -0.04 1.41 1.61 1tuvA1 LYS 26 H 0.09 0.39 -0.31 -0.55 8.42 8.03 1tuvA1 LYS 26 HA 0.05 0.01 0.39 -0.75 4.32 4.02 1tuvA1 LYS 26 HB2 0.07 0.22 0.15 -0.04 1.87 2.26 1tuvA1 LYS 26 HB3 0.05 -0.08 0.05 -0.04 1.79 1.77 1tuvA1 LYS 26 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1tuvA1 LYS 26 HG3 0.04 0.17 0.10 -0.04 1.46 1.73 1tuvA1 LYS 26 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.61 1tuvA1 LYS 26 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1tuvA1 LYS 26 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 1tuvA1 LYS 26 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1tuvA1 ILE 27 H 0.14 0.41 -0.35 -0.55 8.25 7.90 1tuvA1 ILE 27 HA 0.02 0.04 0.68 -0.75 4.18 4.17 1tuvA1 ILE 27 HB 0.13 0.22 0.08 -0.04 1.89 2.28 1tuvA1 ILE 27 HG12 0.21 0.03 -0.11 -0.04 1.49 1.58 1tuvA1 ILE 27 HG13 0.12 -0.12 0.01 -0.04 1.21 1.18 1tuvA1 ILE 27 HG23 0.23 -0.01 -0.06 -0.04 0.93 1.05 1tuvA1 ILE 27 HD13 0.12 0.02 -0.13 -0.04 0.88 0.85 1tuvA1 VAL 28 H 0.16 0.58 0.11 -0.55 8.24 8.53 1tuvA1 VAL 28 HA 0.20 -0.04 0.26 -0.75 4.13 3.80 1tuvA1 VAL 28 HB 0.12 0.07 0.15 -0.04 2.12 2.42 1tuvA1 VAL 28 HG13 0.11 0.00 -0.04 -0.04 0.97 1.00 1tuvA1 VAL 28 HG23 0.29 0.04 0.04 -0.04 0.95 1.28 1tuvA1 PRO 29 HA -0.01 0.05 0.47 -0.51 4.44 4.44 1tuvA1 PRO 29 HB2 -0.01 0.03 0.02 -0.04 2.28 2.27 1tuvA1 PRO 29 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1tuvA1 PRO 29 HG2 0.02 0.08 0.05 -0.04 2.03 2.13 1tuvA1 PRO 29 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 1tuvA1 PRO 29 HD2 0.03 0.17 -0.25 -0.04 3.68 3.59 1tuvA1 PRO 29 HD3 0.06 0.13 0.12 -0.04 3.65 3.92 1tuvA1 THR 30 H -0.06 0.24 -0.31 -0.55 8.28 7.60 1tuvA1 THR 30 HA -0.11 0.03 0.40 -0.75 4.39 3.96 1tuvA1 THR 30 HB -0.30 0.18 0.18 -0.04 4.32 4.33 1tuvA1 THR 30 HG23 -0.49 -0.03 -0.04 -0.04 1.22 0.62 1tuvA1 VAL 31 H -0.12 0.60 0.01 -0.55 8.24 8.18 1tuvA1 VAL 31 HA 0.01 -0.01 0.46 -0.75 4.13 3.84 1tuvA1 VAL 31 HB -0.36 0.09 0.08 -0.04 2.12 1.89 1tuvA1 VAL 31 HG13 -0.76 -0.02 -0.12 -0.04 0.97 0.03 1tuvA1 VAL 31 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 1tuvA1 LEU 32 H -0.08 0.56 -0.14 -0.55 8.37 8.17 1tuvA1 LEU 32 HA -0.18 -0.04 0.37 -0.75 4.35 3.75 1tuvA1 LEU 32 HB2 -0.05 0.14 0.13 -0.04 1.64 1.82 1tuvA1 LEU 32 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.51 1tuvA1 LEU 32 HG 0.01 0.13 0.07 -0.04 1.64 1.81 1tuvA1 LEU 32 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1tuvA1 LEU 32 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.71 1tuvA1 LYS 33 H -0.07 0.28 -0.46 -0.55 8.42 7.62 1tuvA1 LYS 33 HA -0.05 0.07 0.56 -0.75 4.32 4.15 1tuvA1 LYS 33 HB2 -0.05 0.10 0.16 -0.04 1.87 2.04 1tuvA1 LYS 33 HB3 -0.02 -0.11 0.09 -0.04 1.79 1.71 1tuvA1 LYS 33 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1tuvA1 LYS 33 HG3 -0.04 0.09 -0.01 -0.04 1.46 1.47 1tuvA1 LYS 33 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1tuvA1 LYS 33 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1tuvA1 LYS 33 HE2 -0.04 0.22 -0.13 -0.04 2.99 3.00 1tuvA1 LYS 33 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 1tuvA1 GLU 34 H -0.01 0.43 -0.25 -0.55 8.60 8.22 1tuvA1 GLU 34 HA 0.10 -0.06 0.44 -0.75 4.29 4.01 1tuvA1 GLU 34 HB2 0.26 0.18 0.14 -0.04 2.09 2.63 1tuvA1 GLU 34 HB3 0.34 -0.03 0.04 -0.04 1.99 2.31 1tuvA1 GLU 34 HG2 0.25 -0.09 0.06 -0.04 2.34 2.53 1tuvA1 GLU 34 HG3 0.17 0.13 0.13 -0.04 2.34 2.73 1tuvA1 GLU 35 H 0.13 0.05 0.20 -0.55 8.60 8.43 1tuvA1 GLU 35 HA 0.08 0.09 0.54 -0.75 4.29 4.24 1tuvA1 GLU 35 HB2 0.18 -0.03 0.15 -0.04 2.09 2.35 1tuvA1 GLU 35 HB3 0.33 -0.03 -0.09 -0.04 1.99 2.16 1tuvA1 GLU 35 HG2 0.11 0.01 0.08 -0.04 2.34 2.49 1tuvA1 GLU 35 HG3 0.08 0.04 0.12 -0.04 2.34 2.54 1tuvA1 GLY 36 H -0.04 0.20 0.22 -0.55 8.43 8.26 1tuvA1 GLY 36 HA2 -0.23 0.02 0.35 -0.51 4.01 3.64 1tuvA1 GLY 36 HA3 -0.20 -0.05 0.50 -0.51 4.01 3.76 1tuvA1 CYS 37 H -0.27 0.53 -0.31 -0.55 8.50 7.91 1tuvA1 CYS 37 HA -1.30 0.11 0.80 -0.75 4.58 3.44 1tuvA1 CYS 37 HB2 -0.91 -0.05 0.01 -0.04 2.97 1.98 1tuvA1 CYS 37 HB3 -0.44 0.24 0.14 -0.04 2.97 2.86 1tuvA1 HIS 38 H -0.53 0.71 0.30 -0.55 8.41 8.35 1tuvA1 HIS 38 HA -0.19 0.22 0.81 -0.75 4.63 4.72 1tuvA1 HIS 38 HB2 -0.17 0.00 0.01 -0.04 3.26 3.06 1tuvA1 HIS 38 HB3 -0.12 -0.04 0.17 -0.04 3.20 3.17 1tuvA1 HIS 38 HD2 -0.13 0.02 -0.22 -0.04 6.97 6.59 1tuvA1 HIS 38 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.55 1tuvA1 GLY 39 H -0.39 0.22 0.01 -0.55 8.43 7.72 1tuvA1 GLY 39 HA2 -0.10 0.03 0.36 -0.51 4.01 3.79 1tuvA1 GLY 39 HA3 -0.11 0.11 0.50 -0.51 4.01 4.00 1tuvA1 TYR 40 H -0.02 0.20 0.03 -0.55 8.29 7.94 1tuvA1 TYR 40 HA -0.11 0.09 0.54 -0.75 4.56 4.32 1tuvA1 TYR 40 HB2 -0.22 0.08 -0.18 -0.04 3.06 2.70 1tuvA1 TYR 40 HB3 -0.09 0.00 0.07 -0.04 2.98 2.93 1tuvA1 TYR 40 HD2 0.04 0.02 -0.03 -0.04 7.15 7.14 1tuvA1 TYR 40 HE2 0.21 -0.01 -0.11 -0.04 6.85 6.89 1tuvA1 ALA 41 H -0.26 0.51 0.20 -0.55 8.40 8.29 1tuvA1 ALA 41 HA -0.13 0.22 0.94 -0.75 4.34 4.61 1tuvA1 ALA 41 HB3 -0.09 0.00 0.01 -0.04 1.41 1.29 1tuvA1 PRO 42 HA -0.34 0.12 0.75 -0.51 4.44 4.45 1tuvA1 PRO 42 HB2 -0.23 0.02 0.01 -0.04 2.28 2.03 1tuvA1 PRO 42 HB3 -0.88 0.00 0.04 -0.04 2.02 1.14 1tuvA1 PRO 42 HG2 -0.10 0.03 0.12 -0.04 2.03 2.04 1tuvA1 PRO 42 HG3 -0.24 0.03 0.04 -0.04 2.03 1.82 1tuvA1 PRO 42 HD2 -0.12 0.12 0.27 -0.04 3.68 3.91 1tuvA1 PRO 42 HD3 -0.26 0.16 0.06 -0.04 3.65 3.56 1tuvA1 MET 43 H -0.14 0.59 0.37 -0.55 8.47 8.74 1tuvA1 MET 43 HA -0.06 0.13 0.88 -0.75 4.52 4.72 1tuvA1 MET 43 HB2 -0.06 -0.06 0.05 -0.04 2.15 2.05 1tuvA1 MET 43 HB3 -0.04 -0.01 0.06 -0.04 2.03 2.00 1tuvA1 MET 43 HG2 -0.11 0.20 -0.10 -0.04 2.63 2.57 1tuvA1 MET 43 HG3 -0.06 -0.06 -0.05 -0.04 2.56 2.34 1tuvA1 MET 43 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1tuvA1 VAL 44 H -0.02 0.25 0.20 -0.55 8.24 8.12 1tuvA1 VAL 44 HA -0.01 0.18 0.92 -0.75 4.13 4.47 1tuvA1 VAL 44 HB 0.01 0.03 0.15 -0.04 2.12 2.27 1tuvA1 VAL 44 HG13 0.01 0.02 -0.09 -0.04 0.97 0.88 1tuvA1 VAL 44 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1tuvA1 ASP 45 H 0.00 0.18 0.15 -0.55 8.40 8.18 1tuvA1 ASP 45 HA -0.01 0.06 0.40 -0.75 4.63 4.33 1tuvA1 ASP 45 HB2 -0.00 -0.00 0.01 -0.04 2.71 2.68 1tuvA1 ASP 45 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.56 1tuvA1 CYS 46 H -0.01 0.20 0.14 -0.55 8.50 8.28 1tuvA1 CYS 46 HA -0.01 0.16 0.88 -0.75 4.58 4.86 1tuvA1 CYS 46 HB2 -0.01 0.09 -0.05 -0.04 2.97 2.96 1tuvA1 CYS 46 HB3 -0.01 -0.03 0.09 -0.04 2.97 2.98 1tuvA1 ALA 47 H -0.02 0.19 0.05 -0.55 8.40 8.07 1tuvA1 ALA 47 HA -0.04 -0.01 0.33 -0.75 4.34 3.87 1tuvA1 ALA 47 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1tuvA1 ALA 48 H -0.08 0.11 0.25 -0.55 8.40 8.14 1tuvA1 ALA 48 HA -0.04 0.25 0.76 -0.75 4.34 4.55 1tuvA1 ALA 48 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1tuvA1 GLY 49 H -0.06 0.01 -0.13 -0.55 8.43 7.70 1tuvA1 GLY 49 HA2 -0.06 0.02 0.25 -0.51 4.01 3.72 1tuvA1 GLY 49 HA3 -0.04 0.09 0.39 -0.51 4.01 3.93 1tuvA1 VAL 50 H -0.18 0.01 -0.23 -0.55 8.24 7.29 1tuvA1 VAL 50 HA -0.12 0.26 0.93 -0.75 4.13 4.44 1tuvA1 VAL 50 HB -0.47 -0.08 0.06 -0.04 2.12 1.59 1tuvA1 VAL 50 HG13 -0.08 0.07 -0.10 -0.04 0.97 0.83 1tuvA1 VAL 50 HG23 -0.79 -0.05 -0.05 -0.04 0.95 0.03 1tuvA1 SER 51 H -0.06 0.19 0.13 -0.55 8.46 8.17 1tuvA1 SER 51 HA -0.05 0.13 0.18 -0.75 4.49 4.00 1tuvA1 SER 51 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 1tuvA1 SER 51 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1tuvA1 PHE 52 H -0.34 -0.02 -0.30 -0.55 8.34 7.12 1tuvA1 PHE 52 HA 0.00 0.20 0.43 -0.75 4.62 4.50 1tuvA1 PHE 52 HB2 -0.00 0.03 0.09 -0.04 3.15 3.23 1tuvA1 PHE 52 HB3 -0.00 -0.02 0.01 -0.04 3.06 3.01 1tuvA1 PHE 52 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.11 1tuvA1 PHE 52 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.31 1tuvA1 PHE 52 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 1tuvA1 GLN 53 H -0.38 0.25 -0.34 -0.55 8.47 7.45 1tuvA1 GLN 53 HA -0.04 0.07 0.41 -0.75 4.36 4.04 1tuvA1 GLN 53 HB2 -0.33 -0.07 0.04 -0.04 2.15 1.76 1tuvA1 GLN 53 HB3 -0.21 0.08 0.09 -0.04 2.02 1.95 1tuvA1 GLN 53 HG2 -0.07 -0.01 -0.47 -0.04 2.40 1.81 1tuvA1 GLN 53 HG3 -0.06 0.07 -0.01 -0.04 2.39 2.35 1tuvA1 GLN 53 HE21 -0.04 0.53 -0.04 -0.04 6.97 7.38 1tuvA1 GLN 53 HE22 -0.03 0.03 -0.07 -0.04 7.69 7.58 1tuvA1 SER 54 H 0.01 0.18 0.20 -0.55 8.46 8.30 1tuvA1 SER 54 HA -0.01 0.18 0.85 -0.75 4.49 4.75 1tuvA1 SER 54 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1tuvA1 SER 54 HB3 0.01 0.02 -0.02 -0.04 3.93 3.89 1tuvA1 MET 55 H -0.01 0.25 0.11 -0.55 8.47 8.27 1tuvA1 MET 55 HA -0.00 0.16 0.83 -0.75 4.52 4.75 1tuvA1 MET 55 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1tuvA1 MET 55 HB3 -0.01 -0.01 -0.07 -0.04 2.03 1.90 1tuvA1 MET 55 HG2 -0.02 0.11 -0.27 -0.04 2.63 2.40 1tuvA1 MET 55 HG3 -0.03 -0.00 -0.44 -0.04 2.56 2.04 1tuvA1 MET 55 HE3 -0.01 0.00 -0.16 -0.04 2.10 1.89 1tuvA1 ALA 56 H 0.00 0.22 -0.00 -0.55 8.40 8.07 1tuvA1 ALA 56 HA 0.01 0.19 0.66 -0.75 4.34 4.45 1tuvA1 ALA 56 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1tuvA1 PRO 57 HA 0.02 0.09 0.44 -0.51 4.44 4.48 1tuvA1 PRO 57 HB2 0.02 0.02 0.03 -0.04 2.28 2.32 1tuvA1 PRO 57 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1tuvA1 PRO 57 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1tuvA1 PRO 57 HG3 0.01 0.02 0.00 -0.04 2.03 2.01 1tuvA1 PRO 57 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 1tuvA1 PRO 57 HD3 0.01 0.20 -0.16 -0.04 3.65 3.66 1tuvA1 ASP 58 H 0.02 0.09 -0.42 -0.55 8.40 7.54 1tuvA1 ASP 58 HA 0.05 0.13 0.63 -0.75 4.63 4.68 1tuvA1 ASP 58 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 1tuvA1 ASP 58 HB3 0.03 0.31 0.16 -0.04 2.70 3.16 1tuvA1 SER 59 H 0.03 0.40 -0.45 -0.55 8.46 7.89 1tuvA1 SER 59 HA 0.05 0.25 0.46 -0.75 4.49 4.49 1tuvA1 SER 59 HB2 0.03 0.02 0.05 -0.04 3.95 4.00 1tuvA1 SER 59 HB3 0.03 -0.03 -0.12 -0.04 3.93 3.76 1tuvA1 ILE 60 H 0.05 0.62 0.35 -0.55 8.25 8.72 1tuvA1 ILE 60 HA 0.00 0.27 0.89 -0.75 4.18 4.59 1tuvA1 ILE 60 HB 0.10 -0.04 0.14 -0.04 1.89 2.05 1tuvA1 ILE 60 HG12 0.07 0.04 -0.03 -0.04 1.49 1.52 1tuvA1 ILE 60 HG13 0.08 -0.07 -0.36 -0.04 1.21 0.82 1tuvA1 ILE 60 HG23 -0.10 0.00 -0.12 -0.04 0.93 0.67 1tuvA1 ILE 60 HD13 0.23 0.01 -0.08 -0.04 0.88 1.00 1tuvA1 VAL 61 H -0.04 0.70 0.30 -0.55 8.24 8.65 1tuvA1 VAL 61 HA -0.03 0.28 1.22 -0.75 4.13 4.84 1tuvA1 VAL 61 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 1tuvA1 VAL 61 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 1tuvA1 VAL 61 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1tuvA1 MET 62 H -0.08 0.73 0.32 -0.55 8.47 8.89 1tuvA1 MET 62 HA -0.27 0.28 1.03 -0.75 4.52 4.81 1tuvA1 MET 62 HB2 -0.10 -0.15 0.09 -0.04 2.15 1.95 1tuvA1 MET 62 HB3 -0.32 0.02 -0.17 -0.04 2.03 1.53 1tuvA1 MET 62 HG2 -0.14 0.05 -0.02 -0.04 2.63 2.47 1tuvA1 MET 62 HG3 -0.17 -0.01 -0.09 -0.04 2.56 2.25 1tuvA1 MET 62 HE3 -1.03 0.01 -0.27 -0.04 2.10 0.77 1tuvA1 ILE 63 H -0.18 0.60 0.29 -0.55 8.25 8.41 1tuvA1 ILE 63 HA -0.05 0.29 1.09 -0.75 4.18 4.76 1tuvA1 ILE 63 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 1tuvA1 ILE 63 HG12 -0.04 0.03 -0.15 -0.04 1.49 1.28 1tuvA1 ILE 63 HG13 -0.07 0.02 -0.25 -0.04 1.21 0.87 1tuvA1 ILE 63 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.76 1tuvA1 ILE 63 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 1tuvA1 GLU 64 H 0.00 0.63 0.31 -0.55 8.60 9.00 1tuvA1 GLU 64 HA -0.07 0.18 0.52 -0.75 4.29 4.17 1tuvA1 GLU 64 HB2 0.28 -0.11 -0.10 -0.04 2.09 2.12 1tuvA1 GLU 64 HB3 0.21 0.13 0.06 -0.04 1.99 2.35 1tuvA1 GLU 64 HG2 -0.12 -0.04 -0.46 -0.04 2.34 1.68 1tuvA1 GLU 64 HG3 0.04 0.10 -0.38 -0.04 2.34 2.06 1tuvA1 GLN 65 H -0.32 0.54 0.26 -0.55 8.47 8.40 1tuvA1 GLN 65 HA -0.00 0.34 0.97 -0.75 4.36 4.91 1tuvA1 GLN 65 HB2 -0.11 -0.11 -0.17 -0.04 2.15 1.72 1tuvA1 GLN 65 HB3 -0.03 0.10 -0.02 -0.04 2.02 2.03 1tuvA1 GLN 65 HG2 -0.01 0.08 -0.04 -0.04 2.40 2.39 1tuvA1 GLN 65 HG3 -0.05 -0.11 -0.42 -0.04 2.39 1.78 1tuvA1 GLN 65 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.83 1tuvA1 GLN 65 HE22 -0.05 0.08 -0.14 -0.04 7.69 7.54 1tuvA1 TRP 66 H 0.16 0.63 0.25 -0.55 7.97 8.46 1tuvA1 TRP 66 HA -0.02 0.36 0.88 -0.75 4.62 5.09 1tuvA1 TRP 66 HB2 0.02 -0.03 -0.02 -0.04 3.23 3.15 1tuvA1 TRP 66 HB3 0.03 -0.10 0.00 -0.04 3.23 3.12 1tuvA1 TRP 66 HD1 0.01 -0.02 -0.31 -0.04 7.22 6.86 1tuvA1 TRP 66 HE1 -0.03 -0.02 -0.13 -0.04 10.20 9.98 1tuvA1 TRP 66 HE3 0.01 -0.07 -0.28 -0.04 7.59 7.22 1tuvA1 TRP 66 HZ2 -0.85 -0.03 -0.06 -0.04 7.44 6.46 1tuvA1 TRP 66 HZ3 0.01 0.11 -0.18 -0.04 7.13 7.03 1tuvA1 TRP 66 HH2 -0.20 0.02 -0.01 -0.04 7.19 6.95 1tuvA1 GLU 67 H 0.08 0.46 0.32 -0.55 8.60 8.91 1tuvA1 GLU 67 HA 0.07 0.20 0.37 -0.75 4.29 4.17 1tuvA1 GLU 67 HB2 -0.52 -0.09 0.20 -0.04 2.09 1.63 1tuvA1 GLU 67 HB3 -0.10 -0.03 0.09 -0.04 1.99 1.91 1tuvA1 GLU 67 HG2 0.16 0.06 0.02 -0.04 2.34 2.55 1tuvA1 GLU 67 HG3 0.11 0.19 0.09 -0.04 2.34 2.69 1tuvA1 SER 68 H 0.20 0.16 -0.04 -0.55 8.46 8.23 1tuvA1 SER 68 HA 0.11 0.23 0.54 -0.75 4.49 4.62 1tuvA1 SER 68 HB2 0.13 -0.02 0.16 -0.04 3.95 4.19 1tuvA1 SER 68 HB3 0.17 0.19 -0.18 -0.04 3.93 4.07 1tuvA1 ILE 69 H 0.08 0.24 0.14 -0.55 8.25 8.15 1tuvA1 ILE 69 HA 0.02 0.12 0.55 -0.75 4.18 4.12 1tuvA1 ILE 69 HB 0.03 0.07 0.12 -0.04 1.89 2.07 1tuvA1 ILE 69 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 1tuvA1 ILE 69 HG13 -0.01 -0.02 -0.13 -0.04 1.21 1.00 1tuvA1 ILE 69 HG23 0.02 0.02 0.01 -0.04 0.93 0.94 1tuvA1 ILE 69 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 1tuvA1 ALA 70 H 0.06 0.13 -0.08 -0.55 8.40 7.96 1tuvA1 ALA 70 HA -0.03 0.10 0.52 -0.75 4.34 4.18 1tuvA1 ALA 70 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1tuvA1 HIS 71 H 0.26 0.07 -0.39 -0.55 8.41 7.81 1tuvA1 HIS 71 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1tuvA1 HIS 71 HB2 0.23 -0.06 0.15 -0.04 3.26 3.54 1tuvA1 HIS 71 HB3 0.37 0.23 0.05 -0.04 3.20 3.81 1tuvA1 HIS 71 HD2 0.16 0.35 -0.56 -0.04 6.97 6.87 1tuvA1 HIS 71 HE1 0.07 0.03 -0.06 -0.04 7.75 7.75 1tuvA1 LEU 72 H -0.05 0.36 -0.06 -0.55 8.37 8.07 1tuvA1 LEU 72 HA -1.33 0.08 0.51 -0.75 4.35 2.86 1tuvA1 LEU 72 HB2 -0.43 0.00 0.04 -0.04 1.64 1.21 1tuvA1 LEU 72 HB3 -0.19 0.05 0.13 -0.04 1.64 1.59 1tuvA1 LEU 72 HG -0.25 0.01 -0.33 -0.04 1.64 1.03 1tuvA1 LEU 72 HD13 -0.63 -0.00 -0.06 -0.04 0.93 0.19 1tuvA1 LEU 72 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 1tuvA1 GLU 73 H -0.13 0.62 -0.09 -0.55 8.60 8.46 1tuvA1 GLU 73 HA -0.12 0.03 0.46 -0.75 4.29 3.91 1tuvA1 GLU 73 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 1tuvA1 GLU 73 HB3 -0.07 -0.02 -0.00 -0.04 1.99 1.86 1tuvA1 GLU 73 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 1tuvA1 GLU 73 HG3 -0.06 0.08 0.04 -0.04 2.34 2.35 1tuvA1 ALA 74 H -0.11 0.53 -0.20 -0.55 8.40 8.07 1tuvA1 ALA 74 HA -0.08 0.01 0.42 -0.75 4.34 3.93 1tuvA1 ALA 74 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1tuvA1 HIS 75 H -0.17 0.53 -0.16 -0.55 8.41 8.06 1tuvA1 HIS 75 HA -0.12 -0.04 0.45 -0.75 4.63 4.16 1tuvA1 HIS 75 HB2 -0.85 0.03 0.13 -0.04 3.26 2.54 1tuvA1 HIS 75 HB3 -0.77 0.28 0.23 -0.04 3.20 2.89 1tuvA1 HIS 75 HD2 -0.27 0.03 -0.11 -0.04 6.97 6.58 1tuvA1 HIS 75 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.53 1tuvA1 LEU 76 H -0.19 0.40 -0.40 -0.55 8.37 7.63 1tuvA1 LEU 76 HA -0.35 -0.01 0.20 -0.75 4.35 3.44 1tuvA1 LEU 76 HB2 -0.12 0.17 0.10 -0.04 1.64 1.76 1tuvA1 LEU 76 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 1tuvA1 LEU 76 HG -0.09 0.25 0.03 -0.04 1.64 1.78 1tuvA1 LEU 76 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.74 1tuvA1 LEU 76 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1tuvA1 GLN 77 H -0.16 0.38 -0.42 -0.55 8.47 7.73 1tuvA1 GLN 77 HA -0.11 0.11 0.72 -0.75 4.36 4.33 1tuvA1 GLN 77 HB2 -0.09 0.09 0.09 -0.04 2.15 2.20 1tuvA1 GLN 77 HB3 -0.07 -0.08 0.13 -0.04 2.02 1.96 1tuvA1 GLN 77 HG2 -0.08 0.16 -0.02 -0.04 2.40 2.42 1tuvA1 GLN 77 HG3 -0.06 -0.07 -0.01 -0.04 2.39 2.21 1tuvA1 GLN 77 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1tuvA1 GLN 77 HE22 -0.05 -0.03 0.04 -0.04 7.69 7.61 1tuvA1 THR 78 H -0.26 0.40 -0.21 -0.55 8.28 7.66 1tuvA1 THR 78 HA -0.12 0.12 0.47 -0.75 4.39 4.10 1tuvA1 THR 78 HB -0.31 -0.09 0.13 -0.04 4.32 4.01 1tuvA1 THR 78 HG23 -0.03 0.06 0.06 -0.04 1.22 1.27 1tuvA1 PRO 79 HA -0.05 0.10 0.48 -0.51 4.44 4.45 1tuvA1 PRO 79 HB2 0.02 0.03 -0.02 -0.04 2.28 2.28 1tuvA1 PRO 79 HB3 -0.01 0.06 0.12 -0.04 2.02 2.16 1tuvA1 PRO 79 HG2 0.09 0.00 0.10 -0.04 2.03 2.17 1tuvA1 PRO 79 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 1tuvA1 PRO 79 HD2 -0.01 0.08 0.25 -0.04 3.68 3.97 1tuvA1 PRO 79 HD3 -0.03 0.20 0.23 -0.04 3.65 4.01 1tuvA1 HIS 80 H -0.11 0.15 -0.15 -0.55 8.41 7.76 1tuvA1 HIS 80 HA 0.02 0.09 0.42 -0.75 4.63 4.40 1tuvA1 HIS 80 HB2 0.03 0.04 0.01 -0.04 3.26 3.31 1tuvA1 HIS 80 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 1tuvA1 HIS 80 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 1tuvA1 HIS 80 HE1 0.10 0.04 -0.04 -0.04 7.75 7.81 1tuvA1 MET 81 H -0.47 0.18 -0.41 -0.55 8.47 7.23 1tuvA1 MET 81 HA 0.01 0.05 0.46 -0.75 4.52 4.29 1tuvA1 MET 81 HB2 -0.31 0.19 0.04 -0.04 2.15 2.03 1tuvA1 MET 81 HB3 -0.16 -0.03 0.02 -0.04 2.03 1.82 1tuvA1 MET 81 HG2 -0.63 -0.07 -0.01 -0.04 2.63 1.87 1tuvA1 MET 81 HG3 -0.92 0.08 -0.09 -0.04 2.56 1.60 1tuvA1 MET 81 HE3 0.16 -0.09 -0.43 -0.04 2.10 1.71 1tuvA1 LYS 82 H -0.11 0.53 -0.05 -0.55 8.42 8.24 1tuvA1 LYS 82 HA -0.02 0.03 0.52 -0.75 4.32 4.10 1tuvA1 LYS 82 HB2 -0.04 0.03 0.12 -0.04 1.87 1.93 1tuvA1 LYS 82 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1tuvA1 LYS 82 HG2 -0.05 -0.04 0.02 -0.04 1.46 1.36 1tuvA1 LYS 82 HG3 -0.08 0.15 -0.06 -0.04 1.46 1.43 1tuvA1 LYS 82 HD2 -0.05 -0.00 -0.11 -0.04 1.69 1.48 1tuvA1 LYS 82 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.51 1tuvA1 LYS 82 HE2 -0.07 0.19 0.05 -0.04 2.99 3.12 1tuvA1 LYS 82 HE3 -0.04 -0.07 0.01 -0.04 2.99 2.85 1tuvA1 ALA 83 H 0.01 0.63 -0.20 -0.55 8.40 8.29 1tuvA1 ALA 83 HA -0.01 0.00 0.35 -0.75 4.34 3.93 1tuvA1 ALA 83 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1tuvA1 TYR 84 H 0.13 0.49 -0.20 -0.55 8.29 8.16 1tuvA1 TYR 84 HA -0.07 -0.00 0.47 -0.75 4.56 4.21 1tuvA1 TYR 84 HB2 -0.04 0.02 0.07 -0.04 3.06 3.06 1tuvA1 TYR 84 HB3 -0.04 0.09 0.21 -0.04 2.98 3.20 1tuvA1 TYR 84 HD2 -0.19 0.06 -0.13 -0.04 7.15 6.84 1tuvA1 TYR 84 HE2 -0.52 0.01 -0.11 -0.04 6.85 6.18 1tuvA1 SER 85 H 0.08 0.63 -0.14 -0.55 8.46 8.48 1tuvA1 SER 85 HA -0.26 -0.02 0.20 -0.75 4.49 3.66 1tuvA1 SER 85 HB2 -0.00 0.10 0.15 -0.04 3.95 4.16 1tuvA1 SER 85 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.81 1tuvA1 GLU 86 H -0.06 0.51 -0.15 -0.55 8.60 8.36 1tuvA1 GLU 86 HA -0.06 0.01 0.53 -0.75 4.29 4.02 1tuvA1 GLU 86 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 1tuvA1 GLU 86 HB3 -0.04 0.10 0.13 -0.04 1.99 2.14 1tuvA1 GLU 86 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1tuvA1 GLU 86 HG3 -0.04 0.01 -0.20 -0.04 2.34 2.07 1tuvA1 ALA 87 H -0.14 0.50 -0.22 -0.55 8.40 7.99 1tuvA1 ALA 87 HA -0.08 -0.01 0.35 -0.75 4.34 3.84 1tuvA1 ALA 87 HB3 -0.11 0.01 0.14 -0.04 1.41 1.41 1tuvA1 VAL 88 H -0.30 0.43 -0.32 -0.55 8.24 7.50 1tuvA1 VAL 88 HA -0.13 0.16 0.75 -0.75 4.13 4.15 1tuvA1 VAL 88 HB -0.19 -0.12 0.09 -0.04 2.12 1.85 1tuvA1 VAL 88 HG13 -0.49 0.03 -0.09 -0.04 0.97 0.38 1tuvA1 VAL 88 HG23 -0.55 0.04 -0.13 -0.04 0.95 0.27 1tuvA1 LYS 89 H -0.11 0.42 -0.27 -0.55 8.42 7.90 1tuvA1 LYS 89 HA -0.07 0.04 0.30 -0.75 4.32 3.84 1tuvA1 LYS 89 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 1tuvA1 LYS 89 HB3 -0.06 0.15 0.18 -0.04 1.79 2.01 1tuvA1 LYS 89 HG2 -0.05 0.15 0.09 -0.04 1.46 1.60 1tuvA1 LYS 89 HG3 -0.03 -0.06 -0.13 -0.04 1.46 1.19 1tuvA1 LYS 89 HD2 -0.03 -0.07 0.03 -0.04 1.69 1.58 1tuvA1 LYS 89 HD3 -0.04 0.06 0.14 -0.04 1.68 1.79 1tuvA1 LYS 89 HE2 -0.03 0.03 0.02 -0.04 2.99 2.97 1tuvA1 LYS 89 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1tuvA1 GLY 90 H -0.04 0.14 -0.33 -0.55 8.43 7.65 1tuvA1 GLY 90 HA2 -0.04 0.16 0.72 -0.51 4.01 4.34 1tuvA1 GLY 90 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.76 1tuvA1 ASP 91 H -0.05 0.52 -0.16 -0.55 8.40 8.16 1tuvA1 ASP 91 HA -0.21 0.13 0.87 -0.75 4.63 4.67 1tuvA1 ASP 91 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 1tuvA1 ASP 91 HB3 0.09 -0.03 0.09 -0.04 2.70 2.82 1tuvA1 VAL 92 H -0.05 0.32 0.06 -0.55 8.24 8.02 1tuvA1 VAL 92 HA -0.00 0.09 0.81 -0.75 4.13 4.28 1tuvA1 VAL 92 HB -0.02 0.06 -0.01 -0.04 2.12 2.11 1tuvA1 VAL 92 HG13 0.05 0.00 -0.21 -0.04 0.97 0.76 1tuvA1 VAL 92 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1tuvA1 LEU 93 H 0.00 0.72 0.37 -0.55 8.37 8.91 1tuvA1 LEU 93 HA -0.02 0.16 0.78 -0.75 4.35 4.51 1tuvA1 LEU 93 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.60 1tuvA1 LEU 93 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.49 1tuvA1 LEU 93 HG -0.04 -0.04 -0.37 -0.04 1.64 1.15 1tuvA1 LEU 93 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1tuvA1 LEU 93 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.68 1tuvA1 GLU 94 H 0.02 0.38 0.32 -0.55 8.60 8.78 1tuvA1 GLU 94 HA 0.02 0.12 0.45 -0.75 4.29 4.12 1tuvA1 GLU 94 HB2 0.02 -0.00 0.14 -0.04 2.09 2.21 1tuvA1 GLU 94 HB3 0.01 0.19 0.01 -0.04 1.99 2.16 1tuvA1 GLU 94 HG2 0.01 -0.05 -0.19 -0.04 2.34 2.07 1tuvA1 GLU 94 HG3 0.02 -0.06 -0.23 -0.04 2.34 2.04 1tuvA1 MET 95 H 0.03 0.25 0.21 -0.55 8.47 8.42 1tuvA1 MET 95 HA 0.05 0.37 0.99 -0.75 4.52 5.18 1tuvA1 MET 95 HB2 0.05 -0.03 0.04 -0.04 2.15 2.18 1tuvA1 MET 95 HB3 0.06 -0.01 -0.07 -0.04 2.03 1.97 1tuvA1 MET 95 HG2 0.10 0.04 -0.00 -0.04 2.63 2.73 1tuvA1 MET 95 HG3 0.08 -0.06 -0.33 -0.04 2.56 2.21 1tuvA1 MET 95 HE3 0.08 0.01 -0.09 -0.04 2.10 2.06 1tuvA1 ASN 96 H 0.04 0.60 0.30 -0.55 8.53 8.93 1tuvA1 ASN 96 HA 0.02 0.17 0.91 -0.75 4.76 5.11 1tuvA1 ASN 96 HB2 0.02 0.03 -0.01 -0.04 2.88 2.88 1tuvA1 ASN 96 HB3 0.02 -0.06 0.21 -0.04 2.79 2.91 1tuvA1 ASN 96 HD21 0.02 0.00 -0.04 -0.04 7.03 6.96 1tuvA1 ASN 96 HD22 0.02 0.04 0.09 -0.04 7.74 7.84 1tuvA1 ILE 97 H 0.03 0.24 0.11 -0.55 8.25 8.07 1tuvA1 ILE 97 HA 0.03 0.20 0.96 -0.75 4.18 4.62 1tuvA1 ILE 97 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 1tuvA1 ILE 97 HG12 0.06 0.02 -0.15 -0.04 1.49 1.38 1tuvA1 ILE 97 HG13 0.05 -0.16 -0.50 -0.04 1.21 0.55 1tuvA1 ILE 97 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 1tuvA1 ILE 97 HD13 0.05 0.02 -0.11 -0.04 0.88 0.79 1tuvA1 ARG 98 H 0.03 0.80 0.41 -0.55 8.46 9.15 1tuvA1 ARG 98 HA 0.02 0.18 1.08 -0.75 4.34 4.87 1tuvA1 ARG 98 HB2 0.02 -0.05 0.05 -0.04 1.90 1.88 1tuvA1 ARG 98 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 1tuvA1 ARG 98 HG2 0.02 -0.04 -0.16 -0.04 1.67 1.45 1tuvA1 ARG 98 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.61 1tuvA1 ARG 98 HD2 0.02 0.04 -0.08 -0.04 3.22 3.16 1tuvA1 ARG 98 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.09 1tuvA1 ILE 99 H 0.03 0.21 0.15 -0.55 8.25 8.10 1tuvA1 ILE 99 HA 0.05 0.28 0.99 -0.75 4.18 4.76 1tuvA1 ILE 99 HB 0.03 -0.03 0.15 -0.04 1.89 2.00 1tuvA1 ILE 99 HG12 0.05 0.05 -0.12 -0.04 1.49 1.43 1tuvA1 ILE 99 HG13 0.03 -0.04 -0.27 -0.04 1.21 0.89 1tuvA1 ILE 99 HG23 0.05 0.00 -0.11 -0.04 0.93 0.82 1tuvA1 ILE 99 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 1tuvA1 LEU 100 H 0.05 0.83 0.38 -0.55 8.37 9.08 1tuvA1 LEU 100 HA 0.02 0.13 0.91 -0.75 4.35 4.66 1tuvA1 LEU 100 HB2 0.03 -0.00 0.00 -0.04 1.64 1.63 1tuvA1 LEU 100 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 1tuvA1 LEU 100 HG 0.03 -0.05 -0.39 -0.04 1.64 1.18 1tuvA1 LEU 100 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.77 1tuvA1 LEU 100 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 1tuvA1 GLN 101 H 0.02 0.21 0.20 -0.55 8.47 8.36 1tuvA1 GLN 101 HA 0.02 0.25 0.79 -0.75 4.36 4.67 1tuvA1 GLN 101 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 1tuvA1 GLN 101 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.96 1tuvA1 GLN 101 HG2 0.01 -0.09 0.04 -0.04 2.40 2.32 1tuvA1 GLN 101 HG3 0.01 0.10 -0.23 -0.04 2.39 2.23 1tuvA1 GLN 101 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 1tuvA1 GLN 101 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 1tuvA1 PRO 102 HA 0.00 -0.01 0.50 -0.51 4.44 4.42 1tuvA1 PRO 102 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1tuvA1 PRO 102 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 1tuvA1 PRO 102 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1tuvA1 PRO 102 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1tuvA1 PRO 102 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1tuvA1 PRO 102 HD3 0.01 0.27 0.24 -0.04 3.65 4.12 1tuvA1 GLY 103 H 0.00 0.10 0.10 -0.55 8.43 8.09 1tuvA1 GLY 103 HA2 0.00 0.19 0.42 -0.51 4.01 4.11 1tuvA1 GLY 103 HA3 0.00 0.02 0.22 -0.51 4.01 3.74