============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 18 1.000 17.397 -11.304 -12.758 -99.200 -91.000 PHE 24 1.000 16.269 -16.721 -12.273 -99.200 -91.000 HIS 26 0.900 19.970 -19.987 -17.099 -99.200 -91.000 PHE 29 1.000 20.471 -15.252 -9.036 -99.200 -91.000 PHE 30 1.000 22.982 -19.496 -12.086 -99.200 -91.000 PHE 47 1.000 23.918 -30.179 -7.411 -99.200 -91.000 HIS 48 0.900 26.718 -31.296 -3.379 -99.200 -91.000 PHE 57 1.000 20.076 -37.311 -8.515 -99.200 -91.000 PHE 70 1.000 21.960 -18.356 -5.356 -99.200 -91.000 PHE 102 1.000 24.347 -24.804 -9.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvjA1 SER 1 HA -0.03 0.06 0.18 -0.75 4.49 3.95 1xvjA1 SER 1 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 1xvjA1 SER 1 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1xvjA1 MET 2 H -0.04 0.25 0.14 -0.55 8.47 8.28 1xvjA1 MET 2 HA -0.05 0.07 0.39 -0.75 4.52 4.18 1xvjA1 MET 2 HB2 -0.15 0.27 0.22 -0.04 2.15 2.45 1xvjA1 MET 2 HB3 -0.01 0.09 0.14 -0.04 2.03 2.22 1xvjA1 MET 2 HG2 -0.23 -0.02 0.01 -0.04 2.63 2.34 1xvjA1 MET 2 HG3 0.02 -0.10 0.04 -0.04 2.56 2.48 1xvjA1 MET 2 HE3 -0.87 0.06 -0.15 -0.04 2.10 1.10 1xvjA1 THR 3 H 0.01 0.09 -0.26 -0.55 8.28 7.57 1xvjA1 THR 3 HA 0.05 0.29 0.49 -0.75 4.39 4.46 1xvjA1 THR 3 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 1xvjA1 THR 3 HG23 0.05 -0.00 0.03 -0.04 1.22 1.26 1xvjA1 ASP 4 H 0.01 0.43 -0.40 -0.55 8.40 7.89 1xvjA1 ASP 4 HA 0.01 0.10 0.75 -0.75 4.63 4.73 1xvjA1 ASP 4 HB2 0.00 0.20 0.05 -0.04 2.71 2.92 1xvjA1 ASP 4 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 1xvjA1 LEU 5 H 0.02 0.32 -0.28 -0.55 8.37 7.89 1xvjA1 LEU 5 HA 0.02 0.14 0.91 -0.75 4.35 4.67 1xvjA1 LEU 5 HB2 0.03 0.09 0.05 -0.04 1.64 1.76 1xvjA1 LEU 5 HB3 0.03 -0.09 0.00 -0.04 1.64 1.55 1xvjA1 LEU 5 HG 0.01 0.05 -0.19 -0.04 1.64 1.46 1xvjA1 LEU 5 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1xvjA1 LEU 5 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1xvjA1 LEU 6 H 0.05 0.50 0.24 -0.55 8.37 8.61 1xvjA1 LEU 6 HA 0.06 0.15 0.82 -0.75 4.35 4.62 1xvjA1 LEU 6 HB2 0.14 0.01 0.00 -0.04 1.64 1.75 1xvjA1 LEU 6 HB3 0.11 0.09 0.10 -0.04 1.64 1.89 1xvjA1 LEU 6 HG 0.10 -0.08 -0.38 -0.04 1.64 1.24 1xvjA1 LEU 6 HD13 0.31 -0.01 -0.09 -0.04 0.93 1.10 1xvjA1 LEU 6 HD23 0.08 0.07 -0.16 -0.04 0.89 0.84 1xvjA1 SER 7 H 0.05 0.18 0.15 -0.55 8.46 8.29 1xvjA1 SER 7 HA 0.04 0.15 0.48 -0.75 4.49 4.41 1xvjA1 SER 7 HB2 0.03 0.11 0.11 -0.04 3.95 4.16 1xvjA1 SER 7 HB3 0.03 0.11 0.19 -0.04 3.93 4.22 1xvjA1 ALA 8 H 0.04 0.22 0.24 -0.55 8.40 8.35 1xvjA1 ALA 8 HA 0.06 0.13 0.52 -0.75 4.34 4.30 1xvjA1 ALA 8 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1xvjA1 GLU 9 H 0.03 0.11 -0.06 -0.55 8.60 8.14 1xvjA1 GLU 9 HA 0.03 0.08 0.38 -0.75 4.29 4.03 1xvjA1 GLU 9 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1xvjA1 GLU 9 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1xvjA1 ASP 10 H 0.03 0.04 -0.34 -0.55 8.40 7.58 1xvjA1 ASP 10 HA 0.01 0.08 0.41 -0.75 4.63 4.38 1xvjA1 ASP 10 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 1xvjA1 ASP 10 HB3 0.00 0.14 -0.03 -0.04 2.70 2.77 1xvjA1 ILE 11 H 0.07 0.53 -0.13 -0.55 8.25 8.17 1xvjA1 ILE 11 HA 0.09 0.02 0.40 -0.75 4.18 3.93 1xvjA1 ILE 11 HB 0.12 0.06 0.15 -0.04 1.89 2.18 1xvjA1 ILE 11 HG12 0.30 -0.06 -0.02 -0.04 1.49 1.67 1xvjA1 ILE 11 HG13 0.14 0.17 -0.04 -0.04 1.21 1.43 1xvjA1 ILE 11 HG23 0.24 0.02 -0.23 -0.04 0.93 0.92 1xvjA1 ILE 11 HD13 0.18 0.03 -0.15 -0.04 0.88 0.90 1xvjA1 LYS 12 H 0.07 0.63 -0.08 -0.55 8.42 8.49 1xvjA1 LYS 12 HA 0.08 -0.01 0.31 -0.75 4.32 3.95 1xvjA1 LYS 12 HB2 0.05 0.03 0.09 -0.04 1.87 2.01 1xvjA1 LYS 12 HB3 0.04 0.07 0.09 -0.04 1.79 1.96 1xvjA1 LYS 12 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1xvjA1 LYS 12 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1xvjA1 LYS 12 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1xvjA1 LYS 12 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 1xvjA1 LYS 12 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1xvjA1 LYS 12 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1xvjA1 LYS 13 H 0.04 0.49 -0.24 -0.55 8.42 8.16 1xvjA1 LYS 13 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1xvjA1 LYS 13 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 1xvjA1 LYS 13 HB3 0.00 0.10 0.07 -0.04 1.79 1.92 1xvjA1 LYS 13 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.37 1xvjA1 LYS 13 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1xvjA1 LYS 13 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1xvjA1 LYS 13 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.55 1xvjA1 LYS 13 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1xvjA1 LYS 13 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1xvjA1 ALA 14 H 0.04 0.64 -0.16 -0.55 8.40 8.37 1xvjA1 ALA 14 HA 0.07 0.00 0.35 -0.75 4.34 4.01 1xvjA1 ALA 14 HB3 -0.15 0.01 -0.00 -0.04 1.41 1.23 1xvjA1 ILE 15 H 0.21 0.66 -0.11 -0.55 8.25 8.47 1xvjA1 ILE 15 HA 0.38 0.00 0.39 -0.75 4.18 4.20 1xvjA1 ILE 15 HB 0.15 0.10 0.06 -0.04 1.89 2.16 1xvjA1 ILE 15 HG12 0.36 0.06 0.04 -0.04 1.49 1.91 1xvjA1 ILE 15 HG13 0.22 -0.04 -0.07 -0.04 1.21 1.28 1xvjA1 ILE 15 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.85 1xvjA1 ILE 15 HD13 0.16 -0.02 -0.00 -0.04 0.88 0.98 1xvjA1 GLY 16 H 0.09 0.53 -0.22 -0.55 8.43 8.28 1xvjA1 GLY 16 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 1xvjA1 GLY 16 HA3 0.02 0.08 0.31 -0.51 4.01 3.91 1xvjA1 ALA 17 H -0.04 0.36 -0.64 -0.55 8.40 7.54 1xvjA1 ALA 17 HA -0.25 0.04 0.50 -0.75 4.34 3.87 1xvjA1 ALA 17 HB3 -0.51 0.04 0.09 -0.04 1.41 0.99 1xvjA1 PHE 18 H 0.05 0.51 -0.50 -0.55 8.34 7.85 1xvjA1 PHE 18 HA 0.05 0.13 0.77 -0.75 4.62 4.82 1xvjA1 PHE 18 HB2 0.15 0.06 0.06 -0.04 3.15 3.37 1xvjA1 PHE 18 HB3 0.16 -0.14 0.01 -0.04 3.06 3.04 1xvjA1 PHE 18 HD2 0.13 0.16 -0.15 -0.04 7.28 7.38 1xvjA1 PHE 18 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 1xvjA1 PHE 18 HZ -0.08 -0.09 -0.15 -0.04 7.32 6.96 1xvjA1 THR 19 H 0.03 0.28 -0.16 -0.55 8.28 7.89 1xvjA1 THR 19 HA 0.06 0.07 0.50 -0.75 4.39 4.28 1xvjA1 THR 19 HB 0.03 -0.05 0.03 -0.04 4.32 4.28 1xvjA1 THR 19 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1xvjA1 ALA 20 H 0.06 0.07 -0.24 -0.55 8.40 7.74 1xvjA1 ALA 20 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1xvjA1 ALA 20 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1xvjA1 ALA 21 H 0.03 0.12 0.16 -0.55 8.40 8.15 1xvjA1 ALA 21 HA 0.03 0.01 0.52 -0.75 4.34 4.14 1xvjA1 ALA 21 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1xvjA1 ASP 22 H 0.04 0.08 0.25 -0.55 8.40 8.22 1xvjA1 ASP 22 HA 0.05 -0.11 0.38 -0.75 4.63 4.19 1xvjA1 ASP 22 HB2 0.03 0.19 -0.19 -0.04 2.71 2.69 1xvjA1 ASP 22 HB3 0.03 0.04 0.20 -0.04 2.70 2.93 1xvjA1 SER 23 H 0.11 0.33 -0.33 -0.55 8.46 8.02 1xvjA1 SER 23 HA 0.10 0.17 0.60 -0.75 4.49 4.60 1xvjA1 SER 23 HB2 0.16 0.02 0.06 -0.04 3.95 4.14 1xvjA1 SER 23 HB3 0.10 -0.02 -0.17 -0.04 3.93 3.80 1xvjA1 PHE 24 H 0.18 -0.07 -0.12 -0.55 8.34 7.78 1xvjA1 PHE 24 HA -0.45 0.07 0.30 -0.75 4.62 3.78 1xvjA1 PHE 24 HB2 -0.17 0.05 0.09 -0.04 3.15 3.09 1xvjA1 PHE 24 HB3 -0.15 -0.07 0.04 -0.04 3.06 2.83 1xvjA1 PHE 24 HD2 -0.42 0.05 -0.10 -0.04 7.28 6.77 1xvjA1 PHE 24 HE2 -0.79 0.03 -0.08 -0.04 7.38 6.50 1xvjA1 PHE 24 HZ -0.66 0.04 -0.08 -0.04 7.32 6.57 1xvjA1 ASP 25 H -1.67 0.21 0.04 -0.55 8.40 6.44 1xvjA1 ASP 25 HA -0.39 0.14 0.72 -0.75 4.63 4.34 1xvjA1 ASP 25 HB2 -0.12 0.24 -0.07 -0.04 2.71 2.72 1xvjA1 ASP 25 HB3 -0.19 -0.02 0.20 -0.04 2.70 2.65 1xvjA1 HIS 26 H -0.45 0.26 0.05 -0.55 8.41 7.73 1xvjA1 HIS 26 HA -1.15 0.06 0.26 -0.75 4.63 3.04 1xvjA1 HIS 26 HB2 -0.57 0.05 0.03 -0.04 3.26 2.72 1xvjA1 HIS 26 HB3 -0.17 0.02 0.07 -0.04 3.20 3.06 1xvjA1 HIS 26 HD2 0.10 0.06 -0.26 -0.04 6.97 6.82 1xvjA1 HIS 26 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 1xvjA1 LYS 27 H -0.88 0.11 -0.17 -0.55 8.42 6.92 1xvjA1 LYS 27 HA -0.16 0.16 0.48 -0.75 4.32 4.04 1xvjA1 LYS 27 HB2 -0.31 -0.03 0.08 -0.04 1.87 1.57 1xvjA1 LYS 27 HB3 -0.15 0.01 0.04 -0.04 1.79 1.66 1xvjA1 LYS 27 HG2 -0.17 0.11 -0.03 -0.04 1.46 1.33 1xvjA1 LYS 27 HG3 -0.87 -0.09 0.02 -0.04 1.46 0.48 1xvjA1 LYS 27 HD2 -0.15 -0.06 0.03 -0.04 1.69 1.47 1xvjA1 LYS 27 HD3 -0.08 0.08 0.10 -0.04 1.68 1.74 1xvjA1 LYS 27 HE2 0.05 0.07 -0.13 -0.04 2.99 2.95 1xvjA1 LYS 27 HE3 -0.01 -0.09 -0.02 -0.04 2.99 2.83 1xvjA1 LYS 28 H -0.27 0.12 -0.16 -0.55 8.42 7.56 1xvjA1 LYS 28 HA -0.03 0.08 0.45 -0.75 4.32 4.07 1xvjA1 LYS 28 HB2 0.10 0.10 0.13 -0.04 1.87 2.16 1xvjA1 LYS 28 HB3 0.13 0.04 0.06 -0.04 1.79 1.98 1xvjA1 LYS 28 HG2 -0.07 -0.09 0.02 -0.04 1.46 1.27 1xvjA1 LYS 28 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 1xvjA1 LYS 28 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 1xvjA1 LYS 28 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1xvjA1 LYS 28 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xvjA1 LYS 28 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1xvjA1 PHE 29 H -0.31 0.44 -0.15 -0.55 8.34 7.76 1xvjA1 PHE 29 HA 0.14 0.09 0.42 -0.75 4.62 4.52 1xvjA1 PHE 29 HB2 -0.87 -0.01 0.01 -0.04 3.15 2.24 1xvjA1 PHE 29 HB3 -0.74 0.02 0.09 -0.04 3.06 2.38 1xvjA1 PHE 29 HD2 -0.06 0.09 -0.17 -0.04 7.28 7.11 1xvjA1 PHE 29 HE2 -0.38 0.01 -0.19 -0.04 7.38 6.78 1xvjA1 PHE 29 HZ -0.94 0.02 -0.07 -0.04 7.32 6.28 1xvjA1 PHE 30 H -0.19 0.64 -0.09 -0.55 8.34 8.15 1xvjA1 PHE 30 HA -0.19 -0.01 0.38 -0.75 4.62 4.05 1xvjA1 PHE 30 HB2 -0.01 0.11 0.16 -0.04 3.15 3.37 1xvjA1 PHE 30 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 1xvjA1 PHE 30 HD2 0.11 0.03 -0.14 -0.04 7.28 7.24 1xvjA1 PHE 30 HE2 0.33 -0.01 -0.14 -0.04 7.38 7.51 1xvjA1 PHE 30 HZ 0.37 -0.03 -0.08 -0.04 7.32 7.54 1xvjA1 GLN 31 H 0.03 0.53 -0.19 -0.55 8.47 8.28 1xvjA1 GLN 31 HA 0.02 -0.02 0.49 -0.75 4.36 4.09 1xvjA1 GLN 31 HB2 -0.01 0.12 0.20 -0.04 2.15 2.42 1xvjA1 GLN 31 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.93 1xvjA1 GLN 31 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 1xvjA1 GLN 31 HG3 0.01 0.01 0.09 -0.04 2.39 2.46 1xvjA1 GLN 31 HE21 -0.04 -0.04 -0.11 -0.04 6.97 6.74 1xvjA1 GLN 31 HE22 -0.02 -0.13 -0.05 -0.04 7.69 7.45 1xvjA1 MET 32 H -0.04 0.55 -0.11 -0.55 8.47 8.32 1xvjA1 MET 32 HA -0.03 0.02 0.36 -0.75 4.52 4.11 1xvjA1 MET 32 HB2 -0.04 0.07 0.20 -0.04 2.15 2.34 1xvjA1 MET 32 HB3 -0.03 -0.05 0.02 -0.04 2.03 1.92 1xvjA1 MET 32 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.54 1xvjA1 MET 32 HG3 0.02 0.22 0.14 -0.04 2.56 2.90 1xvjA1 MET 32 HE3 -0.06 0.01 -0.08 -0.04 2.10 1.93 1xvjA1 VAL 33 H -0.26 0.54 -0.16 -0.55 8.24 7.81 1xvjA1 VAL 33 HA -0.13 0.08 0.18 -0.75 4.13 3.51 1xvjA1 VAL 33 HB -0.98 0.10 0.06 -0.04 2.12 1.25 1xvjA1 VAL 33 HG13 -0.12 -0.00 -0.08 -0.04 0.97 0.74 1xvjA1 VAL 33 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.74 1xvjA1 GLY 34 H -0.04 0.35 -0.49 -0.55 8.43 7.71 1xvjA1 GLY 34 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1xvjA1 GLY 34 HA3 0.01 0.08 0.65 -0.51 4.01 4.25 1xvjA1 LEU 35 H 0.02 0.34 -0.02 -0.55 8.37 8.16 1xvjA1 LEU 35 HA 0.04 0.07 0.28 -0.75 4.35 3.98 1xvjA1 LEU 35 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 1xvjA1 LEU 35 HB3 -0.09 0.02 -0.08 -0.04 1.64 1.44 1xvjA1 LEU 35 HG 0.17 0.02 -0.07 -0.04 1.64 1.71 1xvjA1 LEU 35 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1xvjA1 LEU 35 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1xvjA1 LYS 36 H 0.01 0.18 -0.17 -0.55 8.42 7.88 1xvjA1 LYS 36 HA -0.01 0.14 0.47 -0.75 4.32 4.16 1xvjA1 LYS 36 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.80 1xvjA1 LYS 36 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 1xvjA1 LYS 36 HG2 0.03 -0.10 -0.12 -0.04 1.46 1.23 1xvjA1 LYS 36 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1xvjA1 LYS 36 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1xvjA1 LYS 36 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1xvjA1 LYS 36 HE2 -0.00 -0.09 0.04 -0.04 2.99 2.89 1xvjA1 LYS 36 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 1xvjA1 LYS 37 H 0.01 0.28 -0.44 -0.55 8.42 7.72 1xvjA1 LYS 37 HA 0.00 0.10 0.66 -0.75 4.32 4.34 1xvjA1 LYS 37 HB2 0.01 0.16 0.08 -0.04 1.87 2.08 1xvjA1 LYS 37 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1xvjA1 LYS 37 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1xvjA1 LYS 37 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 1xvjA1 LYS 37 HD2 0.01 0.02 0.08 -0.04 1.69 1.76 1xvjA1 LYS 37 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1xvjA1 LYS 37 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1xvjA1 LYS 37 HE3 0.00 0.04 0.03 -0.04 2.99 3.01 1xvjA1 LYS 38 H 0.01 0.29 -0.31 -0.55 8.42 7.86 1xvjA1 LYS 38 HA 0.02 0.01 0.39 -0.75 4.32 3.98 1xvjA1 LYS 38 HB2 0.02 0.11 0.05 -0.04 1.87 2.00 1xvjA1 LYS 38 HB3 0.03 -0.16 0.01 -0.04 1.79 1.63 1xvjA1 LYS 38 HG2 0.03 0.09 0.03 -0.04 1.46 1.57 1xvjA1 LYS 38 HG3 0.05 -0.05 -0.08 -0.04 1.46 1.34 1xvjA1 LYS 38 HD2 0.04 0.17 -0.02 -0.04 1.69 1.85 1xvjA1 LYS 38 HD3 0.03 -0.13 0.04 -0.04 1.68 1.57 1xvjA1 LYS 38 HE2 0.02 -0.08 -0.23 -0.04 2.99 2.66 1xvjA1 LYS 38 HE3 0.03 0.03 -0.01 -0.04 2.99 3.01 1xvjA1 SER 39 H 0.01 0.08 0.19 -0.55 8.46 8.20 1xvjA1 SER 39 HA 0.01 0.19 0.59 -0.75 4.49 4.52 1xvjA1 SER 39 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 1xvjA1 SER 39 HB3 0.01 0.15 0.19 -0.04 3.93 4.24 1xvjA1 ALA 40 H 0.01 0.20 0.17 -0.55 8.40 8.23 1xvjA1 ALA 40 HA 0.01 0.16 0.44 -0.75 4.34 4.20 1xvjA1 ALA 40 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1xvjA1 ASP 41 H 0.02 0.09 -0.16 -0.55 8.40 7.79 1xvjA1 ASP 41 HA 0.03 0.11 0.44 -0.75 4.63 4.46 1xvjA1 ASP 41 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1xvjA1 ASP 41 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1xvjA1 ASP 42 H 0.03 0.09 -0.26 -0.55 8.40 7.72 1xvjA1 ASP 42 HA 0.04 0.09 0.54 -0.75 4.63 4.55 1xvjA1 ASP 42 HB2 0.03 -0.03 0.13 -0.04 2.71 2.79 1xvjA1 ASP 42 HB3 0.04 0.09 -0.01 -0.04 2.70 2.78 1xvjA1 VAL 43 H 0.05 0.49 -0.22 -0.55 8.24 8.00 1xvjA1 VAL 43 HA 0.12 0.07 0.43 -0.75 4.13 4.00 1xvjA1 VAL 43 HB 0.04 0.06 0.10 -0.04 2.12 2.27 1xvjA1 VAL 43 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.83 1xvjA1 VAL 43 HG23 -0.00 0.07 -0.06 -0.04 0.95 0.92 1xvjA1 LYS 44 H 0.08 0.39 -0.32 -0.55 8.42 8.01 1xvjA1 LYS 44 HA 0.08 -0.01 0.41 -0.75 4.32 4.05 1xvjA1 LYS 44 HB2 0.08 0.17 0.16 -0.04 1.87 2.24 1xvjA1 LYS 44 HB3 0.13 -0.05 -0.00 -0.04 1.79 1.83 1xvjA1 LYS 44 HG2 -0.03 -0.08 0.00 -0.04 1.46 1.31 1xvjA1 LYS 44 HG3 0.03 0.19 0.07 -0.04 1.46 1.70 1xvjA1 LYS 44 HD2 0.05 0.01 -0.00 -0.04 1.69 1.71 1xvjA1 LYS 44 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.56 1xvjA1 LYS 44 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1xvjA1 LYS 44 HE3 0.02 -0.02 -0.25 -0.04 2.99 2.70 1xvjA1 LYS 45 H 0.10 0.40 -0.20 -0.55 8.42 8.16 1xvjA1 LYS 45 HA 0.16 0.01 0.41 -0.75 4.32 4.14 1xvjA1 LYS 45 HB2 0.05 0.07 0.19 -0.04 1.87 2.14 1xvjA1 LYS 45 HB3 0.04 0.02 -0.04 -0.04 1.79 1.76 1xvjA1 LYS 45 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 1xvjA1 LYS 45 HG3 0.06 0.05 0.04 -0.04 1.46 1.57 1xvjA1 LYS 45 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1xvjA1 LYS 45 HD3 0.02 0.04 -0.03 -0.04 1.68 1.66 1xvjA1 LYS 45 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1xvjA1 LYS 45 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.85 1xvjA1 VAL 46 H 0.08 0.51 -0.31 -0.55 8.24 7.97 1xvjA1 VAL 46 HA -0.06 0.04 0.44 -0.75 4.13 3.80 1xvjA1 VAL 46 HB 0.22 0.18 0.14 -0.04 2.12 2.62 1xvjA1 VAL 46 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.82 1xvjA1 VAL 46 HG23 0.08 0.07 -0.01 -0.04 0.95 1.05 1xvjA1 PHE 47 H 0.03 0.51 -0.14 -0.55 8.34 8.18 1xvjA1 PHE 47 HA -0.91 -0.02 0.35 -0.75 4.62 3.28 1xvjA1 PHE 47 HB2 -0.49 -0.01 0.07 -0.04 3.15 2.68 1xvjA1 PHE 47 HB3 -0.37 0.25 0.16 -0.04 3.06 3.07 1xvjA1 PHE 47 HD2 -0.93 0.07 -0.15 -0.04 7.28 6.22 1xvjA1 PHE 47 HE2 -0.20 0.05 -0.23 -0.04 7.38 6.96 1xvjA1 PHE 47 HZ -0.13 0.11 -0.21 -0.04 7.32 7.05 1xvjA1 HIS 48 H -0.02 0.46 -0.32 -0.55 8.41 7.99 1xvjA1 HIS 48 HA -0.29 -0.04 0.44 -0.75 4.63 3.99 1xvjA1 HIS 48 HB2 -0.02 0.12 0.12 -0.04 3.26 3.44 1xvjA1 HIS 48 HB3 -0.06 -0.00 0.03 -0.04 3.20 3.13 1xvjA1 HIS 48 HD2 0.08 0.04 -0.19 -0.04 6.97 6.86 1xvjA1 HIS 48 HE1 0.12 -0.03 -0.02 -0.04 7.75 7.77 1xvjA1 ILE 49 H -0.10 0.41 -0.23 -0.55 8.25 7.78 1xvjA1 ILE 49 HA -0.09 0.05 0.41 -0.75 4.18 3.79 1xvjA1 ILE 49 HB -0.17 0.11 0.12 -0.04 1.89 1.91 1xvjA1 ILE 49 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.33 1xvjA1 ILE 49 HG13 -0.05 0.18 0.02 -0.04 1.21 1.32 1xvjA1 ILE 49 HG23 -0.14 -0.03 -0.07 -0.04 0.93 0.66 1xvjA1 ILE 49 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 1xvjA1 LEU 50 H -0.32 0.38 -0.27 -0.55 8.37 7.61 1xvjA1 LEU 50 HA -0.18 0.05 0.28 -0.75 4.35 3.75 1xvjA1 LEU 50 HB2 -0.47 0.06 0.04 -0.04 1.64 1.23 1xvjA1 LEU 50 HB3 -0.19 -0.09 0.01 -0.04 1.64 1.33 1xvjA1 LEU 50 HG -0.29 0.27 -0.04 -0.04 1.64 1.54 1xvjA1 LEU 50 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.76 1xvjA1 LEU 50 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 1xvjA1 ASP 51 H -0.47 0.47 -0.38 -0.55 8.40 7.48 1xvjA1 ASP 51 HA -0.27 -0.07 0.57 -0.75 4.63 4.11 1xvjA1 ASP 51 HB2 -0.82 0.01 -0.09 -0.04 2.71 1.78 1xvjA1 ASP 51 HB3 -0.33 0.26 0.17 -0.04 2.70 2.76 1xvjA1 LYS 52 H -0.12 0.25 0.12 -0.55 8.42 8.12 1xvjA1 LYS 52 HA -0.08 0.25 0.15 -0.75 4.32 3.89 1xvjA1 LYS 52 HB2 -0.05 -0.16 0.12 -0.04 1.87 1.73 1xvjA1 LYS 52 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 1xvjA1 ASP 53 H -0.05 -0.03 -0.10 -0.55 8.40 7.68 1xvjA1 ASP 53 HA -0.03 0.27 0.72 -0.75 4.63 4.84 1xvjA1 ASP 53 HB2 -0.01 0.06 0.13 -0.04 2.71 2.86 1xvjA1 ASP 53 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.67 1xvjA1 LYS 54 H -0.06 0.37 -0.44 -0.55 8.42 7.73 1xvjA1 LYS 54 HA -0.04 0.05 0.28 -0.75 4.32 3.86 1xvjA1 LYS 54 HB2 -0.02 0.10 0.06 -0.04 1.87 1.97 1xvjA1 LYS 54 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.82 1xvjA1 LYS 54 HG2 -0.03 0.01 -0.39 -0.04 1.46 1.01 1xvjA1 LYS 54 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.27 1xvjA1 LYS 54 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.52 1xvjA1 LYS 54 HD3 -0.04 0.03 0.06 -0.04 1.68 1.69 1xvjA1 LYS 54 HE2 -0.05 0.18 -0.02 -0.04 2.99 3.05 1xvjA1 LYS 54 HE3 -0.04 -0.11 -0.01 -0.04 2.99 2.78 1xvjA1 SER 55 H -0.01 -0.00 -0.28 -0.55 8.46 7.63 1xvjA1 SER 55 HA 0.04 0.21 0.54 -0.75 4.49 4.52 1xvjA1 SER 55 HB2 0.23 0.03 0.06 -0.04 3.95 4.23 1xvjA1 SER 55 HB3 0.08 0.03 0.01 -0.04 3.93 4.02 1xvjA1 GLY 56 H -0.07 0.05 -0.33 -0.55 8.43 7.53 1xvjA1 GLY 56 HA2 -0.04 0.04 0.22 -0.51 4.01 3.71 1xvjA1 GLY 56 HA3 -0.42 0.17 0.57 -0.51 4.01 3.82 1xvjA1 PHE 57 H 0.02 0.08 -0.25 -0.55 8.34 7.64 1xvjA1 PHE 57 HA 0.28 0.24 0.72 -0.75 4.62 5.11 1xvjA1 PHE 57 HB2 0.04 -0.07 -0.24 -0.04 3.15 2.84 1xvjA1 PHE 57 HB3 0.08 -0.03 -0.28 -0.04 3.06 2.79 1xvjA1 PHE 57 HD2 0.06 -0.08 -0.22 -0.04 7.28 6.99 1xvjA1 PHE 57 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 1xvjA1 PHE 57 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 1xvjA1 ILE 58 H 0.26 0.73 0.18 -0.55 8.25 8.88 1xvjA1 ILE 58 HA -0.04 0.09 0.93 -0.75 4.18 4.41 1xvjA1 ILE 58 HB 0.10 -0.05 0.13 -0.04 1.89 2.03 1xvjA1 ILE 58 HG12 -0.38 0.07 -0.29 -0.04 1.49 0.85 1xvjA1 ILE 58 HG13 -0.50 -0.04 -0.17 -0.04 1.21 0.46 1xvjA1 ILE 58 HG23 -0.01 0.03 -0.24 -0.04 0.93 0.66 1xvjA1 ILE 58 HD13 -0.30 0.02 -0.11 -0.04 0.88 0.46 1xvjA1 GLU 59 H 0.03 0.16 0.06 -0.55 8.60 8.30 1xvjA1 GLU 59 HA 0.03 0.20 0.55 -0.75 4.29 4.31 1xvjA1 GLU 59 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 1xvjA1 GLU 59 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 1xvjA1 GLU 59 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 1xvjA1 GLU 59 HG3 0.03 0.05 -0.09 -0.04 2.34 2.29 1xvjA1 GLU 60 H 0.00 0.26 0.18 -0.55 8.60 8.50 1xvjA1 GLU 60 HA 0.01 0.11 0.23 -0.75 4.29 3.88 1xvjA1 GLU 60 HB2 -0.00 0.11 0.18 -0.04 2.09 2.34 1xvjA1 GLU 60 HB3 -0.01 0.00 0.09 -0.04 1.99 2.04 1xvjA1 GLU 60 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1xvjA1 GLU 60 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1xvjA1 ASP 61 H -0.01 0.10 -0.11 -0.55 8.40 7.83 1xvjA1 ASP 61 HA -0.02 0.09 0.39 -0.75 4.63 4.34 1xvjA1 ASP 61 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 1xvjA1 ASP 61 HB3 -0.01 0.02 0.10 -0.04 2.70 2.76 1xvjA1 GLU 62 H -0.01 0.11 -0.32 -0.55 8.60 7.83 1xvjA1 GLU 62 HA -0.03 0.11 0.49 -0.75 4.29 4.10 1xvjA1 GLU 62 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.10 1xvjA1 GLU 62 HB3 -0.07 0.23 0.09 -0.04 1.99 2.21 1xvjA1 GLU 62 HG2 -0.05 0.10 0.11 -0.04 2.34 2.46 1xvjA1 GLU 62 HG3 -0.03 -0.09 0.02 -0.04 2.34 2.21 1xvjA1 LEU 63 H -0.01 0.40 -0.22 -0.55 8.37 8.00 1xvjA1 LEU 63 HA 0.01 0.08 0.61 -0.75 4.35 4.30 1xvjA1 LEU 63 HB2 0.01 0.06 0.06 -0.04 1.64 1.74 1xvjA1 LEU 63 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1xvjA1 LEU 63 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1xvjA1 LEU 63 HD13 0.10 0.01 -0.09 -0.04 0.93 0.90 1xvjA1 LEU 63 HD23 0.04 0.02 -0.15 -0.04 0.89 0.75 1xvjA1 GLY 64 H -0.03 0.48 -0.06 -0.55 8.43 8.27 1xvjA1 GLY 64 HA2 -0.08 -0.02 0.42 -0.51 4.01 3.82 1xvjA1 GLY 64 HA3 -0.05 0.08 0.34 -0.51 4.01 3.87 1xvjA1 SER 65 H -0.04 0.28 -0.41 -0.55 8.46 7.75 1xvjA1 SER 65 HA -0.05 0.09 0.54 -0.75 4.49 4.32 1xvjA1 SER 65 HB2 -0.03 0.04 0.06 -0.04 3.95 3.99 1xvjA1 SER 65 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.98 1xvjA1 ILE 66 H -0.07 0.48 -0.50 -0.55 8.25 7.61 1xvjA1 ILE 66 HA 0.04 0.10 0.29 -0.75 4.18 3.86 1xvjA1 ILE 66 HB 0.03 0.05 0.21 -0.04 1.89 2.15 1xvjA1 ILE 66 HG12 0.40 -0.03 -0.19 -0.04 1.49 1.63 1xvjA1 ILE 66 HG13 0.29 0.00 0.04 -0.04 1.21 1.50 1xvjA1 ILE 66 HG23 -0.24 0.02 0.01 -0.04 0.93 0.68 1xvjA1 ILE 66 HD13 0.44 -0.02 -0.05 -0.04 0.88 1.21 1xvjA1 LEU 67 H -0.11 0.17 -0.23 -0.55 8.37 7.65 1xvjA1 LEU 67 HA 0.13 0.03 0.31 -0.75 4.35 4.07 1xvjA1 LEU 67 HB2 -0.10 0.32 -0.02 -0.04 1.64 1.80 1xvjA1 LEU 67 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1xvjA1 LEU 67 HG -0.50 -0.05 -0.01 -0.04 1.64 1.03 1xvjA1 LEU 67 HD13 -0.26 0.03 -0.07 -0.04 0.93 0.58 1xvjA1 LEU 67 HD23 -0.76 -0.02 -0.09 -0.04 0.89 -0.02 1xvjA1 LYS 68 H 0.02 0.21 -0.31 -0.55 8.42 7.78 1xvjA1 LYS 68 HA 0.06 0.30 0.34 -0.75 4.32 4.26 1xvjA1 LYS 68 HB2 0.00 0.16 0.07 -0.04 1.87 2.07 1xvjA1 LYS 68 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 1xvjA1 LYS 68 HG2 0.01 0.20 0.02 -0.04 1.46 1.65 1xvjA1 LYS 68 HG3 0.00 0.10 -0.12 -0.04 1.46 1.40 1xvjA1 LYS 68 HD2 -0.02 -0.11 -0.03 -0.04 1.69 1.49 1xvjA1 LYS 68 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1xvjA1 LYS 68 HE2 -0.01 -0.12 -0.02 -0.04 2.99 2.80 1xvjA1 LYS 68 HE3 -0.00 0.09 -0.00 -0.04 2.99 3.03 1xvjA1 GLY 69 H 0.07 0.36 -0.43 -0.55 8.43 7.89 1xvjA1 GLY 69 HA2 -0.06 0.04 0.35 -0.51 4.01 3.83 1xvjA1 GLY 69 HA3 -0.10 0.06 0.19 -0.51 4.01 3.65 1xvjA1 PHE 70 H 0.35 0.33 -0.35 -0.55 8.34 8.12 1xvjA1 PHE 70 HA 0.11 0.02 0.55 -0.75 4.62 4.54 1xvjA1 PHE 70 HB2 0.22 0.15 0.15 -0.04 3.15 3.64 1xvjA1 PHE 70 HB3 0.22 -0.07 -0.01 -0.04 3.06 3.16 1xvjA1 PHE 70 HD2 0.18 0.09 -0.00 -0.04 7.28 7.51 1xvjA1 PHE 70 HE2 0.29 -0.01 -0.10 -0.04 7.38 7.51 1xvjA1 PHE 70 HZ 0.48 -0.03 -0.10 -0.04 7.32 7.63 1xvjA1 SER 71 H 0.22 0.60 0.08 -0.55 8.46 8.81 1xvjA1 SER 71 HA 0.09 0.09 0.63 -0.75 4.49 4.54 1xvjA1 SER 71 HB2 0.15 0.04 -0.18 -0.04 3.95 3.92 1xvjA1 SER 71 HB3 0.12 -0.04 0.03 -0.04 3.93 4.00 1xvjA1 SER 72 H 0.04 0.13 0.09 -0.55 8.46 8.18 1xvjA1 SER 72 HA 0.03 0.23 0.36 -0.75 4.49 4.35 1xvjA1 SER 72 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1xvjA1 SER 72 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 1xvjA1 ASP 73 H 0.04 -0.00 -0.36 -0.55 8.40 7.54 1xvjA1 ASP 73 HA 0.02 0.16 0.55 -0.75 4.63 4.61 1xvjA1 ASP 73 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 1xvjA1 ASP 73 HB3 0.02 -0.02 0.02 -0.04 2.70 2.69 1xvjA1 ALA 74 H 0.05 0.44 -0.33 -0.55 8.40 8.01 1xvjA1 ALA 74 HA 0.04 -0.02 0.26 -0.75 4.34 3.86 1xvjA1 ALA 74 HB3 0.06 -0.02 -0.14 -0.04 1.41 1.26 1xvjA1 ARG 75 H 0.01 0.06 0.10 -0.55 8.46 8.08 1xvjA1 ARG 75 HA -0.01 0.07 0.50 -0.75 4.34 4.14 1xvjA1 ARG 75 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1xvjA1 ARG 75 HB3 0.00 -0.01 0.14 -0.04 1.80 1.89 1xvjA1 ARG 75 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.56 1xvjA1 ARG 75 HG3 -0.06 0.02 -0.39 -0.04 1.67 1.19 1xvjA1 ARG 75 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1xvjA1 ARG 75 HD3 0.01 0.03 0.04 -0.04 3.22 3.27 1xvjA1 ASP 76 H -0.03 0.06 0.15 -0.55 8.40 8.04 1xvjA1 ASP 76 HA -0.07 0.16 0.79 -0.75 4.63 4.75 1xvjA1 ASP 76 HB2 -0.04 -0.10 0.09 -0.04 2.71 2.63 1xvjA1 ASP 76 HB3 -0.05 0.17 -0.02 -0.04 2.70 2.76 1xvjA1 LEU 77 H -0.15 0.65 0.34 -0.55 8.37 8.67 1xvjA1 LEU 77 HA -0.16 0.02 0.71 -0.75 4.35 4.16 1xvjA1 LEU 77 HB2 -0.15 0.00 0.13 -0.04 1.64 1.58 1xvjA1 LEU 77 HB3 -0.16 -0.13 -0.03 -0.04 1.64 1.28 1xvjA1 LEU 77 HG -0.41 0.07 0.08 -0.04 1.64 1.35 1xvjA1 LEU 77 HD13 -0.37 -0.00 -0.15 -0.04 0.93 0.37 1xvjA1 LEU 77 HD23 -0.87 -0.01 -0.01 -0.04 0.89 -0.04 1xvjA1 SER 78 H -0.05 0.05 0.17 -0.55 8.46 8.09 1xvjA1 SER 78 HA -0.03 0.20 0.53 -0.75 4.49 4.45 1xvjA1 SER 78 HB2 -0.01 0.04 0.20 -0.04 3.95 4.14 1xvjA1 SER 78 HB3 -0.01 0.12 0.20 -0.04 3.93 4.20 1xvjA1 ALA 79 H -0.01 0.22 0.18 -0.55 8.40 8.23 1xvjA1 ALA 79 HA -0.02 0.12 0.47 -0.75 4.34 4.16 1xvjA1 ALA 79 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1xvjA1 LYS 80 H -0.00 0.06 -0.18 -0.55 8.42 7.74 1xvjA1 LYS 80 HA 0.00 0.13 0.37 -0.75 4.32 4.07 1xvjA1 LYS 80 HB2 0.01 0.04 0.09 -0.04 1.87 1.95 1xvjA1 LYS 80 HB3 0.01 -0.08 0.08 -0.04 1.79 1.76 1xvjA1 LYS 80 HG2 0.02 0.02 -0.20 -0.04 1.46 1.25 1xvjA1 LYS 80 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1xvjA1 LYS 80 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1xvjA1 LYS 80 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1xvjA1 LYS 80 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1xvjA1 LYS 80 HE3 0.01 0.04 -0.00 -0.04 2.99 2.99 1xvjA1 GLU 81 H -0.00 -0.01 -0.14 -0.55 8.60 7.91 1xvjA1 GLU 81 HA 0.04 0.13 0.44 -0.75 4.29 4.15 1xvjA1 GLU 81 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.14 1xvjA1 GLU 81 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 1xvjA1 GLU 81 HG2 0.08 0.17 0.04 -0.04 2.34 2.59 1xvjA1 GLU 81 HG3 0.03 -0.06 0.12 -0.04 2.34 2.39 1xvjA1 THR 82 H -0.02 0.60 -0.32 -0.55 8.28 7.99 1xvjA1 THR 82 HA -0.03 0.03 0.35 -0.75 4.39 3.99 1xvjA1 THR 82 HB -0.02 0.10 0.09 -0.04 4.32 4.44 1xvjA1 THR 82 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.03 1xvjA1 LYS 83 H -0.00 0.56 -0.07 -0.55 8.42 8.36 1xvjA1 LYS 83 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 1xvjA1 LYS 83 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 1xvjA1 LYS 83 HB3 0.01 0.12 0.19 -0.04 1.79 2.07 1xvjA1 LYS 83 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1xvjA1 LYS 83 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1xvjA1 LYS 83 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1xvjA1 LYS 83 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1xvjA1 LYS 83 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xvjA1 LYS 83 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1xvjA1 THR 84 H 0.02 0.43 -0.32 -0.55 8.28 7.87 1xvjA1 THR 84 HA 0.02 0.04 0.41 -0.75 4.39 4.11 1xvjA1 THR 84 HB 0.05 0.13 0.18 -0.04 4.32 4.64 1xvjA1 THR 84 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 1xvjA1 LEU 85 H 0.03 0.47 -0.12 -0.55 8.37 8.20 1xvjA1 LEU 85 HA -0.03 0.02 0.41 -0.75 4.35 3.99 1xvjA1 LEU 85 HB2 0.09 0.02 0.09 -0.04 1.64 1.79 1xvjA1 LEU 85 HB3 0.02 0.09 0.12 -0.04 1.64 1.83 1xvjA1 LEU 85 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 1xvjA1 LEU 85 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 1xvjA1 LEU 85 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.92 1xvjA1 MET 86 H 0.01 0.63 -0.12 -0.55 8.47 8.45 1xvjA1 MET 86 HA 0.03 -0.03 0.42 -0.75 4.52 4.18 1xvjA1 MET 86 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 1xvjA1 MET 86 HB3 0.01 0.11 0.11 -0.04 2.03 2.22 1xvjA1 MET 86 HG2 0.01 0.01 -0.07 -0.04 2.63 2.54 1xvjA1 MET 86 HG3 0.01 0.02 -0.25 -0.04 2.56 2.30 1xvjA1 MET 86 HE3 0.02 0.04 -0.07 -0.04 2.10 2.05 1xvjA1 ALA 87 H 0.01 0.63 -0.13 -0.55 8.40 8.36 1xvjA1 ALA 87 HA 0.01 -0.00 0.39 -0.75 4.34 3.99 1xvjA1 ALA 87 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1xvjA1 ALA 88 H 0.01 0.46 -0.24 -0.55 8.40 8.08 1xvjA1 ALA 88 HA 0.03 0.05 0.45 -0.75 4.34 4.12 1xvjA1 ALA 88 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1xvjA1 GLY 89 H -0.00 0.42 -0.22 -0.55 8.43 8.08 1xvjA1 GLY 89 HA2 0.02 0.10 0.44 -0.51 4.01 4.06 1xvjA1 GLY 89 HA3 0.03 -0.03 0.24 -0.51 4.01 3.75 1xvjA1 ASP 90 H 0.02 0.67 -0.09 -0.55 8.40 8.46 1xvjA1 ASP 90 HA 0.04 -0.04 0.40 -0.75 4.63 4.28 1xvjA1 ASP 90 HB2 0.03 -0.01 -0.05 -0.04 2.71 2.64 1xvjA1 ASP 90 HB3 0.02 0.19 0.12 -0.04 2.70 2.99 1xvjA1 LYS 91 H 0.03 0.39 0.31 -0.55 8.42 8.60 1xvjA1 LYS 91 HA 0.02 0.18 0.27 -0.75 4.32 4.03 1xvjA1 LYS 91 HB2 0.02 -0.12 0.14 -0.04 1.87 1.87 1xvjA1 LYS 91 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1xvjA1 ASP 92 H 0.02 -0.01 -0.09 -0.55 8.40 7.77 1xvjA1 ASP 92 HA 0.01 0.29 0.69 -0.75 4.63 4.87 1xvjA1 ASP 92 HB2 0.01 0.07 0.14 -0.04 2.71 2.90 1xvjA1 ASP 92 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1xvjA1 GLY 93 H 0.01 0.28 -0.39 -0.55 8.43 7.78 1xvjA1 GLY 93 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 1xvjA1 GLY 93 HA3 -0.00 0.15 0.37 -0.51 4.01 4.02 1xvjA1 SER 94 H -0.00 -0.03 -0.35 -0.55 8.46 7.52 1xvjA1 SER 94 HA -0.04 0.19 0.43 -0.75 4.49 4.32 1xvjA1 SER 94 HB2 -0.09 0.05 0.05 -0.04 3.95 3.92 1xvjA1 SER 94 HB3 -0.02 0.03 0.01 -0.04 3.93 3.90 1xvjA1 GLY 95 H -0.01 0.01 -0.32 -0.55 8.43 7.57 1xvjA1 GLY 95 HA2 -0.01 0.03 0.20 -0.51 4.01 3.72 1xvjA1 GLY 95 HA3 -0.03 0.16 0.40 -0.51 4.01 4.03 1xvjA1 LYS 96 H -0.02 0.13 -0.29 -0.55 8.42 7.69 1xvjA1 LYS 96 HA 0.03 0.15 0.42 -0.75 4.32 4.17 1xvjA1 LYS 96 HB2 0.08 -0.05 -0.28 -0.04 1.87 1.58 1xvjA1 LYS 96 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.66 1xvjA1 LYS 96 HG2 -0.16 0.09 -0.39 -0.04 1.46 0.96 1xvjA1 LYS 96 HG3 -0.21 -0.05 -0.34 -0.04 1.46 0.81 1xvjA1 LYS 96 HD2 -0.27 -0.06 -0.23 -0.04 1.69 1.08 1xvjA1 LYS 96 HD3 -0.21 0.02 -0.17 -0.04 1.68 1.29 1xvjA1 LYS 96 HE2 -1.49 0.02 -0.13 -0.04 2.99 1.35 1xvjA1 LYS 96 HE3 -0.47 0.06 -0.10 -0.04 2.99 2.44 1xvjA1 ILE 97 H 0.14 0.69 0.12 -0.55 8.25 8.65 1xvjA1 ILE 97 HA 0.14 0.08 0.73 -0.75 4.18 4.38 1xvjA1 ILE 97 HB 0.22 -0.03 0.16 -0.04 1.89 2.19 1xvjA1 ILE 97 HG12 0.10 -0.01 -0.32 -0.04 1.49 1.22 1xvjA1 ILE 97 HG13 0.11 0.08 -0.08 -0.04 1.21 1.27 1xvjA1 ILE 97 HG23 0.29 0.02 -0.19 -0.04 0.93 1.01 1xvjA1 ILE 97 HD13 0.14 0.02 -0.13 -0.04 0.88 0.87 1xvjA1 GLU 98 H 0.15 0.14 0.19 -0.55 8.60 8.53 1xvjA1 GLU 98 HA 0.29 0.26 0.70 -0.75 4.29 4.78 1xvjA1 GLU 98 HB2 0.09 -0.07 0.15 -0.04 2.09 2.22 1xvjA1 GLU 98 HB3 0.06 -0.04 0.12 -0.04 1.99 2.10 1xvjA1 GLU 98 HG2 0.23 0.06 0.03 -0.04 2.34 2.61 1xvjA1 GLU 98 HG3 0.64 0.11 -0.02 -0.04 2.34 3.03 1xvjA1 VAL 99 H -0.36 0.30 0.18 -0.55 8.24 7.80 1xvjA1 VAL 99 HA -1.55 0.09 0.33 -0.75 4.13 2.25 1xvjA1 VAL 99 HB -1.12 0.10 0.12 -0.04 2.12 1.18 1xvjA1 VAL 99 HG13 -0.20 0.01 0.04 -0.04 0.97 0.78 1xvjA1 VAL 99 HG23 -0.51 0.02 -0.01 -0.04 0.95 0.40 1xvjA1 GLU 100 H -0.13 0.10 -0.16 -0.55 8.60 7.86 1xvjA1 GLU 100 HA -0.07 0.11 0.41 -0.75 4.29 3.98 1xvjA1 GLU 100 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1xvjA1 GLU 100 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1xvjA1 GLU 100 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.21 1xvjA1 GLU 100 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1xvjA1 GLU 101 H -0.01 0.05 -0.23 -0.55 8.60 7.87 1xvjA1 GLU 101 HA 0.02 0.09 0.51 -0.75 4.29 4.16 1xvjA1 GLU 101 HB2 0.09 -0.00 0.18 -0.04 2.09 2.32 1xvjA1 GLU 101 HB3 0.07 0.22 0.14 -0.04 1.99 2.38 1xvjA1 GLU 101 HG2 0.03 0.08 0.18 -0.04 2.34 2.59 1xvjA1 GLU 101 HG3 0.03 -0.09 0.11 -0.04 2.34 2.35 1xvjA1 PHE 102 H 0.08 0.34 -0.31 -0.55 8.34 7.90 1xvjA1 PHE 102 HA 0.06 0.05 0.42 -0.75 4.62 4.39 1xvjA1 PHE 102 HB2 0.20 -0.02 -0.02 -0.04 3.15 3.27 1xvjA1 PHE 102 HB3 -0.12 0.10 0.09 -0.04 3.06 3.09 1xvjA1 PHE 102 HD2 0.10 0.00 -0.12 -0.04 7.28 7.22 1xvjA1 PHE 102 HE2 0.12 0.06 -0.06 -0.04 7.38 7.45 1xvjA1 PHE 102 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 1xvjA1 SER 103 H 0.00 0.51 -0.05 -0.55 8.46 8.38 1xvjA1 SER 103 HA -0.13 0.03 0.38 -0.75 4.49 4.02 1xvjA1 SER 103 HB2 -0.04 0.10 0.17 -0.04 3.95 4.14 1xvjA1 SER 103 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.88 1xvjA1 THR 104 H -0.04 0.39 -0.31 -0.55 8.28 7.76 1xvjA1 THR 104 HA -0.03 0.02 0.42 -0.75 4.39 4.04 1xvjA1 THR 104 HB -0.00 0.12 0.16 -0.04 4.32 4.55 1xvjA1 THR 104 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 1xvjA1 LEU 105 H -0.05 0.54 -0.06 -0.55 8.37 8.25 1xvjA1 LEU 105 HA 0.08 0.02 0.40 -0.75 4.35 4.10 1xvjA1 LEU 105 HB2 -0.06 0.13 0.26 -0.04 1.64 1.92 1xvjA1 LEU 105 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.47 1xvjA1 LEU 105 HG 0.07 -0.08 -0.06 -0.04 1.64 1.53 1xvjA1 LEU 105 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.73 1xvjA1 LEU 105 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1xvjA1 VAL 106 H -0.34 0.50 -0.27 -0.55 8.24 7.58 1xvjA1 VAL 106 HA -0.13 -0.01 0.42 -0.75 4.13 3.66 1xvjA1 VAL 106 HB -0.29 0.09 0.08 -0.04 2.12 1.96 1xvjA1 VAL 106 HG13 -0.16 -0.01 -0.22 -0.04 0.97 0.54 1xvjA1 VAL 106 HG23 -1.03 0.02 -0.04 -0.04 0.95 -0.14 1xvjA1 ALA 107 H -0.08 0.57 -0.00 -0.55 8.40 8.34 1xvjA1 ALA 107 HA -0.03 0.05 0.38 -0.75 4.34 3.99 1xvjA1 ALA 107 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 1xvjA1 GLU 108 H 0.01 0.47 -0.34 -0.55 8.60 8.19 1xvjA1 GLU 108 HA 0.01 0.09 0.62 -0.75 4.29 4.26 1xvjA1 GLU 108 HB2 0.05 0.13 0.03 -0.04 2.09 2.27 1xvjA1 GLU 108 HB3 0.04 -0.09 0.12 -0.04 1.99 2.01 1xvjA1 GLU 108 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1xvjA1 GLU 108 HG3 0.01 0.03 0.00 -0.04 2.34 2.35 1xvjA1 SER 109 H 0.05 0.34 -0.63 -0.55 8.46 7.66 1xvjA1 SER 109 HA 0.00 0.03 0.52 -0.75 4.49 4.29 1xvjA1 SER 109 HB2 0.11 0.26 0.13 -0.04 3.95 4.40 1xvjA1 SER 109 HB3 0.08 -0.02 0.14 -0.04 3.93 4.10