============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 18 0.840 166.936 2.601 -8.135 -99.200 -91.000 PHE 21 1.000 162.156 1.973 -2.878 -99.200 -91.000 PHE 37 1.000 158.997 3.564 -5.362 -99.200 -91.000 PHE 41 1.000 162.946 6.474 -6.144 -99.200 -91.000 PHE 49 1.000 177.557 2.286 1.022 -99.200 -91.000 TRP 56 1.040 170.953 -0.254 13.614 -99.200 -91.000 TRP6 56 1.020 169.243 -0.363 11.992 -99.200 -91.000 TYR 69 0.840 175.574 -7.326 8.893 -99.200 -91.000 TRP 73 1.040 169.391 5.419 5.565 -99.200 -91.000 TRP6 73 1.020 169.031 7.316 6.916 -99.200 -91.000 PHE 87 1.000 158.669 7.576 0.882 -99.200 -91.000 PHE 90 1.000 165.802 -1.265 0.824 -99.200 -91.000 HIS 94 0.900 180.453 -4.715 3.554 -99.200 -91.000 PHE 101 1.000 167.407 -9.539 1.268 -99.200 -91.000 HIS 102 0.900 169.515 -6.785 8.552 -99.200 -91.000 TRP 105 1.040 159.858 -2.401 4.082 -99.200 -91.000 TRP6 105 1.020 160.809 -1.720 2.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnvA17 MET 1 H 0.00 0.00 0.08 -0.55 8.47 8.01 1nnvA17 MET 1 HA 0.00 0.02 0.23 -0.75 4.52 4.02 1nnvA17 MET 1 HB2 0.00 -0.00 0.07 -0.04 2.15 2.17 1nnvA17 MET 1 HB3 0.00 -0.01 0.00 -0.04 2.03 1.98 1nnvA17 MET 1 HG2 0.00 0.02 -0.03 -0.04 2.63 2.58 1nnvA17 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 1nnvA17 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1nnvA17 THR 2 H 0.00 0.13 0.02 -0.55 8.28 7.89 1nnvA17 THR 2 HA 0.00 0.23 0.84 -0.75 4.39 4.71 1nnvA17 THR 2 HB 0.00 -0.06 0.01 -0.04 4.32 4.24 1nnvA17 THR 2 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1nnvA17 THR 3 H 0.00 0.07 -0.39 -0.55 8.28 7.42 1nnvA17 THR 3 HA 0.00 -0.07 0.35 -0.75 4.39 3.93 1nnvA17 THR 3 HB 0.00 0.22 -0.15 -0.04 4.32 4.36 1nnvA17 THR 3 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1nnvA17 GLU 4 H 0.01 -0.04 0.13 -0.55 8.60 8.15 1nnvA17 GLU 4 HA 0.01 0.29 0.88 -0.75 4.29 4.72 1nnvA17 GLU 4 HB2 0.01 0.03 0.03 -0.04 2.09 2.11 1nnvA17 GLU 4 HB3 0.01 -0.00 -0.07 -0.04 1.99 1.88 1nnvA17 GLU 4 HG2 0.01 -0.08 0.09 -0.04 2.34 2.32 1nnvA17 GLU 4 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1nnvA17 ILE 5 H 0.01 -0.11 0.16 -0.55 8.25 7.77 1nnvA17 ILE 5 HA 0.02 0.04 0.69 -0.75 4.18 4.18 1nnvA17 ILE 5 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1nnvA17 ILE 5 HG12 0.01 -0.12 0.12 -0.04 1.49 1.46 1nnvA17 ILE 5 HG13 0.01 0.06 0.07 -0.04 1.21 1.30 1nnvA17 ILE 5 HG23 0.04 -0.01 0.08 -0.04 0.93 0.99 1nnvA17 ILE 5 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 1nnvA17 LYS 6 H 0.03 0.12 0.21 -0.55 8.42 8.24 1nnvA17 LYS 6 HA 0.03 0.14 0.89 -0.75 4.32 4.63 1nnvA17 LYS 6 HB2 0.02 0.01 -0.01 -0.04 1.87 1.85 1nnvA17 LYS 6 HB3 0.03 0.11 -0.03 -0.04 1.79 1.85 1nnvA17 LYS 6 HG2 0.02 0.00 0.01 -0.04 1.46 1.44 1nnvA17 LYS 6 HG3 0.03 -0.14 0.12 -0.04 1.46 1.43 1nnvA17 LYS 6 HD2 0.02 0.06 -0.16 -0.04 1.69 1.56 1nnvA17 LYS 6 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1nnvA17 LYS 6 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1nnvA17 LYS 6 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1nnvA17 LYS 7 H 0.06 0.05 0.11 -0.55 8.42 8.10 1nnvA17 LYS 7 HA 0.32 0.21 0.68 -0.75 4.32 4.78 1nnvA17 LYS 7 HB2 0.10 -0.03 0.06 -0.04 1.87 1.96 1nnvA17 LYS 7 HB3 0.25 -0.01 0.12 -0.04 1.79 2.11 1nnvA17 LYS 7 HG2 0.11 0.08 -0.02 -0.04 1.46 1.59 1nnvA17 LYS 7 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 1nnvA17 LYS 7 HD2 0.10 -0.01 0.04 -0.04 1.69 1.77 1nnvA17 LYS 7 HD3 -0.15 0.10 0.05 -0.04 1.68 1.64 1nnvA17 LYS 7 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1nnvA17 LYS 7 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1nnvA17 LEU 8 H 0.19 0.13 0.11 -0.55 8.37 8.25 1nnvA17 LEU 8 HA -0.06 0.18 0.82 -0.75 4.35 4.54 1nnvA17 LEU 8 HB2 -0.51 -0.00 -0.00 -0.04 1.64 1.09 1nnvA17 LEU 8 HB3 -0.15 0.01 -0.13 -0.04 1.64 1.33 1nnvA17 LEU 8 HG -0.12 0.10 -0.12 -0.04 1.64 1.46 1nnvA17 LEU 8 HD13 -0.12 0.01 -0.11 -0.04 0.93 0.67 1nnvA17 LEU 8 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 1nnvA17 ASP 9 H -0.08 0.13 0.10 -0.55 8.40 8.00 1nnvA17 ASP 9 HA -0.07 0.23 0.62 -0.75 4.63 4.66 1nnvA17 ASP 9 HB2 -0.07 0.02 0.11 -0.04 2.71 2.73 1nnvA17 ASP 9 HB3 -0.09 -0.15 0.02 -0.04 2.70 2.45 1nnvA17 PRO 10 HA -0.95 0.14 0.37 -0.51 4.44 3.49 1nnvA17 PRO 10 HB2 -0.10 0.07 0.08 -0.04 2.28 2.29 1nnvA17 PRO 10 HB3 -0.07 0.10 0.13 -0.04 2.02 2.14 1nnvA17 PRO 10 HG2 -0.07 -0.08 0.18 -0.04 2.03 2.02 1nnvA17 PRO 10 HG3 -0.03 0.14 0.13 -0.04 2.03 2.22 1nnvA17 PRO 10 HD2 -0.08 0.10 0.25 -0.04 3.68 3.91 1nnvA17 PRO 10 HD3 -0.06 0.24 0.21 -0.04 3.65 3.99 1nnvA17 ASP 11 H -0.12 0.20 0.05 -0.55 8.40 7.98 1nnvA17 ASP 11 HA -0.07 0.11 0.41 -0.75 4.63 4.32 1nnvA17 ASP 11 HB2 -0.05 0.02 0.14 -0.04 2.71 2.77 1nnvA17 ASP 11 HB3 -0.06 0.04 -0.03 -0.04 2.70 2.61 1nnvA17 THR 12 H -0.14 0.00 -0.59 -0.55 8.28 7.00 1nnvA17 THR 12 HA -0.07 0.11 0.44 -0.75 4.39 4.12 1nnvA17 THR 12 HB -0.11 -0.03 0.05 -0.04 4.32 4.19 1nnvA17 THR 12 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.07 1nnvA17 ALA 13 H -0.29 0.52 -0.19 -0.55 8.40 7.89 1nnvA17 ALA 13 HA -0.08 0.04 0.35 -0.75 4.34 3.89 1nnvA17 ALA 13 HB3 -0.46 0.06 0.00 -0.04 1.41 0.96 1nnvA17 ILE 14 H -0.12 0.28 -0.50 -0.55 8.25 7.37 1nnvA17 ILE 14 HA 0.07 0.09 0.52 -0.75 4.18 4.10 1nnvA17 ILE 14 HB 0.01 0.06 0.16 -0.04 1.89 2.08 1nnvA17 ILE 14 HG12 0.10 -0.03 -0.13 -0.04 1.49 1.39 1nnvA17 ILE 14 HG13 -0.07 0.26 0.03 -0.04 1.21 1.38 1nnvA17 ILE 14 HG23 0.14 0.00 -0.12 -0.04 0.93 0.91 1nnvA17 ILE 14 HD13 0.05 -0.03 -0.00 -0.04 0.88 0.86 1nnvA17 ASP 15 H -0.01 0.49 0.08 -0.55 8.40 8.41 1nnvA17 ASP 15 HA 0.01 0.03 0.33 -0.75 4.63 4.25 1nnvA17 ASP 15 HB2 -0.03 0.08 0.17 -0.04 2.71 2.89 1nnvA17 ASP 15 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.63 1nnvA17 ILE 16 H -0.01 0.29 -0.68 -0.55 8.25 7.30 1nnvA17 ILE 16 HA -0.00 0.09 0.51 -0.75 4.18 4.02 1nnvA17 ILE 16 HB -0.02 -0.02 -0.06 -0.04 1.89 1.75 1nnvA17 ILE 16 HG12 -0.03 0.04 0.01 -0.04 1.49 1.46 1nnvA17 ILE 16 HG13 -0.01 -0.13 -0.17 -0.04 1.21 0.85 1nnvA17 ILE 16 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 1nnvA17 ILE 16 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1nnvA17 ALA 17 H -0.00 0.36 -0.14 -0.55 8.40 8.08 1nnvA17 ALA 17 HA -0.16 0.03 0.39 -0.75 4.34 3.85 1nnvA17 ALA 17 HB3 -0.10 0.03 0.09 -0.04 1.41 1.38 1nnvA17 TYR 18 H 0.09 0.93 -0.17 -0.55 8.29 8.59 1nnvA17 TYR 18 HA -0.02 0.01 0.33 -0.75 4.56 4.12 1nnvA17 TYR 18 HB2 0.03 0.02 -0.09 -0.04 3.06 2.98 1nnvA17 TYR 18 HB3 0.03 0.11 -0.01 -0.04 2.98 3.06 1nnvA17 TYR 18 HD2 0.11 -0.02 -0.25 -0.04 7.15 6.96 1nnvA17 TYR 18 HE2 0.23 0.02 -0.08 -0.04 6.85 6.98 1nnvA17 ASP 19 H 0.12 0.39 -0.38 -0.55 8.40 7.98 1nnvA17 ASP 19 HA 0.16 0.04 0.38 -0.75 4.63 4.45 1nnvA17 ASP 19 HB2 0.03 0.18 0.19 -0.04 2.71 3.07 1nnvA17 ASP 19 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.63 1nnvA17 ILE 20 H -0.05 0.29 -0.55 -0.55 8.25 7.39 1nnvA17 ILE 20 HA -0.00 0.05 0.46 -0.75 4.18 3.93 1nnvA17 ILE 20 HB -0.27 0.18 0.12 -0.04 1.89 1.87 1nnvA17 ILE 20 HG12 -0.26 -0.04 -0.03 -0.04 1.49 1.11 1nnvA17 ILE 20 HG13 -0.10 0.27 0.04 -0.04 1.21 1.38 1nnvA17 ILE 20 HG23 0.21 -0.03 -0.06 -0.04 0.93 1.01 1nnvA17 ILE 20 HD13 -0.12 -0.03 -0.18 -0.04 0.88 0.50 1nnvA17 PHE 21 H -0.05 0.42 -0.30 -0.55 8.34 7.85 1nnvA17 PHE 21 HA 0.18 -0.02 0.46 -0.75 4.62 4.48 1nnvA17 PHE 21 HB2 -0.48 0.00 0.07 -0.04 3.15 2.70 1nnvA17 PHE 21 HB3 -0.35 0.17 0.14 -0.04 3.06 2.97 1nnvA17 PHE 21 HD2 -0.14 -0.01 0.00 -0.04 7.28 7.09 1nnvA17 PHE 21 HE2 -0.88 -0.01 -0.02 -0.04 7.38 6.42 1nnvA17 PHE 21 HZ -1.07 0.01 -0.02 -0.04 7.32 6.20 1nnvA17 LEU 22 H 0.06 0.41 -0.13 -0.55 8.37 8.16 1nnvA17 LEU 22 HA -0.13 0.11 0.48 -0.75 4.35 4.06 1nnvA17 LEU 22 HB2 0.10 0.04 0.06 -0.04 1.64 1.80 1nnvA17 LEU 22 HB3 0.03 -0.01 0.10 -0.04 1.64 1.73 1nnvA17 LEU 22 HG 0.21 -0.03 -0.01 -0.04 1.64 1.77 1nnvA17 LEU 22 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 1nnvA17 LEU 22 HD23 0.02 0.05 -0.06 -0.04 0.89 0.86 1nnvA17 GLU 23 H 0.05 -0.01 -0.94 -0.55 8.60 7.15 1nnvA17 GLU 23 HA 0.02 0.13 0.72 -0.75 4.29 4.41 1nnvA17 GLU 23 HB2 0.04 0.12 0.26 -0.04 2.09 2.47 1nnvA17 GLU 23 HB3 0.06 -0.06 -0.04 -0.04 1.99 1.90 1nnvA17 GLU 23 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 1nnvA17 GLU 23 HG3 0.02 -0.09 -0.05 -0.04 2.34 2.18 1nnvA17 MET 24 H 0.16 0.52 0.11 -0.55 8.47 8.71 1nnvA17 MET 24 HA 0.06 0.15 0.64 -0.75 4.52 4.62 1nnvA17 MET 24 HB2 0.50 0.00 0.03 -0.04 2.15 2.65 1nnvA17 MET 24 HB3 0.26 -0.08 0.03 -0.04 2.03 2.20 1nnvA17 MET 24 HG2 0.22 0.00 -0.05 -0.04 2.63 2.76 1nnvA17 MET 24 HG3 0.18 0.03 0.05 -0.04 2.56 2.78 1nnvA17 MET 24 HE3 0.52 -0.01 -0.04 -0.04 2.10 2.53 1nnvA17 ALA 25 H 0.05 0.28 0.00 -0.55 8.40 8.18 1nnvA17 ALA 25 HA -0.78 -0.23 0.42 -0.75 4.34 3.00 1nnvA17 ALA 25 HB3 -0.41 -0.00 0.14 -0.04 1.41 1.10 1nnvA17 GLY 26 H -0.49 -0.22 0.30 -0.55 8.43 7.47 1nnvA17 GLY 26 HA2 -0.20 -0.00 0.28 -0.51 4.01 3.58 1nnvA17 GLY 26 HA3 -0.16 0.28 0.90 -0.51 4.01 4.52 1nnvA17 GLU 27 H -0.34 -0.37 0.26 -0.55 8.60 7.60 1nnvA17 GLU 27 HA -0.12 0.12 0.52 -0.75 4.29 4.06 1nnvA17 GLU 27 HB2 -0.12 0.09 -0.07 -0.04 2.09 1.95 1nnvA17 GLU 27 HB3 -0.07 -0.05 0.01 -0.04 1.99 1.83 1nnvA17 GLU 27 HG2 -0.07 -0.01 0.21 -0.04 2.34 2.43 1nnvA17 GLU 27 HG3 -0.08 0.15 -0.37 -0.04 2.34 1.99 1nnvA17 ASN 28 H -0.46 -0.15 0.25 -0.55 8.53 7.63 1nnvA17 ASN 28 HA -0.13 0.27 0.94 -0.75 4.76 5.09 1nnvA17 ASN 28 HB2 -0.15 0.02 0.02 -0.04 2.88 2.74 1nnvA17 ASN 28 HB3 -0.49 -0.02 -0.03 -0.04 2.79 2.22 1nnvA17 ASN 28 HD21 0.51 -0.01 0.01 -0.04 7.03 7.50 1nnvA17 ASN 28 HD22 0.18 0.01 0.04 -0.04 7.74 7.94 1nnvA17 LEU 29 H -0.87 -0.19 0.19 -0.55 8.37 6.95 1nnvA17 LEU 29 HA -0.10 0.13 0.64 -0.75 4.35 4.27 1nnvA17 LEU 29 HB2 -0.67 0.01 0.11 -0.04 1.64 1.05 1nnvA17 LEU 29 HB3 -0.74 -0.14 0.20 -0.04 1.64 0.92 1nnvA17 LEU 29 HG 0.08 0.02 0.04 -0.04 1.64 1.74 1nnvA17 LEU 29 HD13 0.27 0.02 -0.01 -0.04 0.93 1.17 1nnvA17 LEU 29 HD23 -0.16 0.03 -0.24 -0.04 0.89 0.48 1nnvA17 ASP 30 H 0.00 0.29 0.23 -0.55 8.40 8.38 1nnvA17 ASP 30 HA -0.04 0.11 0.31 -0.75 4.63 4.26 1nnvA17 ASP 30 HB2 0.04 0.23 0.21 -0.04 2.71 3.15 1nnvA17 ASP 30 HB3 0.02 -0.27 -0.01 -0.04 2.70 2.40 1nnvA17 PRO 31 HA -0.06 0.15 0.42 -0.51 4.44 4.44 1nnvA17 PRO 31 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.22 1nnvA17 PRO 31 HB3 -0.04 0.09 0.10 -0.04 2.02 2.14 1nnvA17 PRO 31 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 1nnvA17 PRO 31 HG3 -0.02 0.10 0.08 -0.04 2.03 2.14 1nnvA17 PRO 31 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1nnvA17 PRO 31 HD3 -0.04 0.21 0.14 -0.04 3.65 3.92 1nnvA17 ALA 32 H -0.00 0.17 -0.17 -0.55 8.40 7.86 1nnvA17 ALA 32 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1nnvA17 ALA 32 HB3 0.04 0.02 0.05 -0.04 1.41 1.49 1nnvA17 ASP 33 H 0.02 0.17 -0.23 -0.55 8.40 7.81 1nnvA17 ASP 33 HA -0.08 0.04 0.33 -0.75 4.63 4.17 1nnvA17 ASP 33 HB2 -0.07 0.12 -0.03 -0.04 2.71 2.69 1nnvA17 ASP 33 HB3 -0.61 0.02 0.05 -0.04 2.70 2.12 1nnvA17 ILE 34 H -0.07 0.18 -0.84 -0.55 8.25 6.97 1nnvA17 ILE 34 HA 0.01 0.07 0.44 -0.75 4.18 3.95 1nnvA17 ILE 34 HB -0.06 0.16 0.19 -0.04 1.89 2.15 1nnvA17 ILE 34 HG12 -0.14 -0.09 -0.06 -0.04 1.49 1.16 1nnvA17 ILE 34 HG13 -0.12 0.24 -0.01 -0.04 1.21 1.28 1nnvA17 ILE 34 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1nnvA17 ILE 34 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.57 1nnvA17 LEU 35 H -0.03 0.57 0.08 -0.55 8.37 8.45 1nnvA17 LEU 35 HA -0.04 0.04 0.37 -0.75 4.35 3.97 1nnvA17 LEU 35 HB2 -0.01 0.01 0.13 -0.04 1.64 1.72 1nnvA17 LEU 35 HB3 0.01 0.06 0.19 -0.04 1.64 1.86 1nnvA17 LEU 35 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1nnvA17 LEU 35 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1nnvA17 LEU 35 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 1nnvA17 LEU 36 H 0.03 0.45 -0.15 -0.55 8.37 8.15 1nnvA17 LEU 36 HA 0.07 0.06 0.32 -0.75 4.35 4.05 1nnvA17 LEU 36 HB2 0.12 0.09 0.06 -0.04 1.64 1.87 1nnvA17 LEU 36 HB3 0.23 0.05 -0.10 -0.04 1.64 1.78 1nnvA17 LEU 36 HG 0.13 0.03 -0.03 -0.04 1.64 1.73 1nnvA17 LEU 36 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.94 1nnvA17 LEU 36 HD23 0.25 -0.00 -0.06 -0.04 0.89 1.03 1nnvA17 PHE 37 H 0.03 0.40 -0.29 -0.55 8.34 7.93 1nnvA17 PHE 37 HA 0.08 -0.07 0.30 -0.75 4.62 4.18 1nnvA17 PHE 37 HB2 -0.34 -0.01 0.16 -0.04 3.15 2.93 1nnvA17 PHE 37 HB3 -0.23 0.14 0.23 -0.04 3.06 3.16 1nnvA17 PHE 37 HD2 -0.21 -0.04 0.05 -0.04 7.28 7.04 1nnvA17 PHE 37 HE2 -1.07 0.02 -0.05 -0.04 7.38 6.25 1nnvA17 PHE 37 HZ -0.69 -0.01 -0.09 -0.04 7.32 6.50 1nnvA17 ASN 38 H -0.08 0.34 -0.84 -0.55 8.53 7.40 1nnvA17 ASN 38 HA -0.43 0.05 0.56 -0.75 4.76 4.18 1nnvA17 ASN 38 HB2 -0.10 0.27 0.21 -0.04 2.88 3.21 1nnvA17 ASN 38 HB3 -0.12 -0.08 -0.00 -0.04 2.79 2.54 1nnvA17 ASN 38 HD21 -0.10 -0.04 -0.01 -0.04 7.03 6.84 1nnvA17 ASN 38 HD22 -0.13 -0.02 -0.05 -0.04 7.74 7.50 1nnvA17 LEU 39 H -0.01 0.45 0.07 -0.55 8.37 8.33 1nnvA17 LEU 39 HA 0.01 0.13 0.82 -0.75 4.35 4.55 1nnvA17 LEU 39 HB2 0.03 0.00 0.20 -0.04 1.64 1.83 1nnvA17 LEU 39 HB3 0.02 -0.04 0.18 -0.04 1.64 1.75 1nnvA17 LEU 39 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1nnvA17 LEU 39 HD13 -0.03 -0.02 -0.26 -0.04 0.93 0.58 1nnvA17 LEU 39 HD23 -0.02 -0.03 0.07 -0.04 0.89 0.87 1nnvA17 GLN 40 H 0.09 0.13 -0.56 -0.55 8.47 7.59 1nnvA17 GLN 40 HA 0.11 0.10 0.67 -0.75 4.36 4.48 1nnvA17 GLN 40 HB2 0.28 0.05 -0.27 -0.04 2.15 2.17 1nnvA17 GLN 40 HB3 0.23 -0.03 -0.08 -0.04 2.02 2.10 1nnvA17 GLN 40 HG2 0.12 0.08 -0.60 -0.04 2.40 1.95 1nnvA17 GLN 40 HG3 0.20 -0.16 -0.18 -0.04 2.39 2.21 1nnvA17 GLN 40 HE21 0.07 -0.13 0.09 -0.04 6.97 6.96 1nnvA17 GLN 40 HE22 0.07 0.93 0.49 -0.04 7.69 9.14 1nnvA17 PHE 41 H 0.33 0.40 0.00 -0.55 8.34 8.51 1nnvA17 PHE 41 HA 0.22 0.08 0.02 -0.75 4.62 4.17 1nnvA17 PHE 41 HB2 0.36 0.31 0.24 -0.04 3.15 4.01 1nnvA17 PHE 41 HB3 0.13 0.03 0.00 -0.04 3.06 3.17 1nnvA17 PHE 41 HD2 0.38 0.05 0.02 -0.04 7.28 7.69 1nnvA17 PHE 41 HE2 0.15 0.06 0.03 -0.04 7.38 7.58 1nnvA17 PHE 41 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 1nnvA17 GLU 42 H 0.13 0.00 -0.75 -0.55 8.60 7.44 1nnvA17 GLU 42 HA 0.08 0.09 0.36 -0.75 4.29 4.08 1nnvA17 GLU 42 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 1nnvA17 GLU 42 HB3 0.05 -0.05 -0.04 -0.04 1.99 1.90 1nnvA17 GLU 42 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1nnvA17 GLU 42 HG3 0.03 0.01 -0.25 -0.04 2.34 2.09 1nnvA17 GLU 43 H 0.05 0.19 -0.15 -0.55 8.60 8.13 1nnvA17 GLU 43 HA 0.00 0.22 0.85 -0.75 4.29 4.61 1nnvA17 GLU 43 HB2 0.02 -0.03 -0.10 -0.04 2.09 1.93 1nnvA17 GLU 43 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 1nnvA17 GLU 43 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.21 1nnvA17 GLU 43 HG3 0.01 0.04 0.09 -0.04 2.34 2.44 1nnvA17 ARG 44 H 0.03 0.46 0.02 -0.55 8.46 8.41 1nnvA17 ARG 44 HA -0.01 0.24 0.70 -0.75 4.34 4.51 1nnvA17 ARG 44 HB2 0.11 0.02 0.02 -0.04 1.90 2.01 1nnvA17 ARG 44 HB3 0.07 -0.08 0.04 -0.04 1.80 1.80 1nnvA17 ARG 44 HG2 0.03 0.01 -0.14 -0.04 1.67 1.53 1nnvA17 ARG 44 HG3 0.05 -0.10 -0.08 -0.04 1.67 1.49 1nnvA17 ARG 44 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.15 1nnvA17 ARG 44 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1nnvA17 GLY 45 H -0.21 0.25 -0.46 -0.55 8.43 7.46 1nnvA17 GLY 45 HA2 -1.13 0.16 0.95 -0.51 4.01 3.48 1nnvA17 GLY 45 HA3 -1.53 0.17 0.34 -0.51 4.01 2.48 1nnvA17 GLY 46 H -0.13 0.31 0.11 -0.55 8.43 8.18 1nnvA17 GLY 46 HA2 0.00 0.22 0.75 -0.51 4.01 4.47 1nnvA17 GLY 46 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 1nnvA17 VAL 47 H 0.09 0.24 0.09 -0.55 8.24 8.11 1nnvA17 VAL 47 HA 0.12 0.26 1.00 -0.75 4.13 4.75 1nnvA17 VAL 47 HB 0.16 -0.06 0.06 -0.04 2.12 2.24 1nnvA17 VAL 47 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 1nnvA17 VAL 47 HG23 0.08 0.05 -0.19 -0.04 0.95 0.84 1nnvA17 GLU 48 H 0.15 0.24 0.21 -0.55 8.60 8.66 1nnvA17 GLU 48 HA 0.09 0.16 0.91 -0.75 4.29 4.69 1nnvA17 GLU 48 HB2 0.05 -0.04 0.01 -0.04 2.09 2.07 1nnvA17 GLU 48 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1nnvA17 GLU 48 HG2 -0.06 -0.02 -0.02 -0.04 2.34 2.20 1nnvA17 GLU 48 HG3 -0.04 0.19 -0.04 -0.04 2.34 2.41 1nnvA17 PHE 49 H 0.16 0.13 0.19 -0.55 8.34 8.27 1nnvA17 PHE 49 HA -0.00 0.18 0.83 -0.75 4.62 4.87 1nnvA17 PHE 49 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 1nnvA17 PHE 49 HB3 -0.01 -0.05 0.12 -0.04 3.06 3.08 1nnvA17 PHE 49 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.15 1nnvA17 PHE 49 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 1nnvA17 PHE 49 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.24 1nnvA17 VAL 50 H -0.66 0.79 0.40 -0.55 8.24 8.23 1nnvA17 VAL 50 HA -0.48 0.03 0.74 -0.75 4.13 3.66 1nnvA17 VAL 50 HB -0.45 0.11 -0.05 -0.04 2.12 1.69 1nnvA17 VAL 50 HG13 -0.45 -0.00 -0.03 -0.04 0.97 0.45 1nnvA17 VAL 50 HG23 -0.73 0.04 -0.24 -0.04 0.95 -0.02 1nnvA17 GLU 51 H -0.32 0.10 0.16 -0.55 8.60 7.99 1nnvA17 GLU 51 HA -0.19 0.05 0.63 -0.75 4.29 4.03 1nnvA17 GLU 51 HB2 -0.03 -0.13 0.30 -0.04 2.09 2.19 1nnvA17 GLU 51 HB3 -0.10 0.01 0.19 -0.04 1.99 2.04 1nnvA17 GLU 51 HG2 -0.13 -0.05 0.02 -0.04 2.34 2.13 1nnvA17 GLU 51 HG3 -0.05 0.14 0.04 -0.04 2.34 2.42 1nnvA17 THR 52 H 0.04 0.08 0.29 -0.55 8.28 8.14 1nnvA17 THR 52 HA 0.19 0.08 0.44 -0.75 4.39 4.35 1nnvA17 THR 52 HB 0.13 -0.13 0.20 -0.04 4.32 4.48 1nnvA17 THR 52 HG23 0.29 0.05 -0.12 -0.04 1.22 1.40 1nnvA17 ALA 53 H 0.45 0.01 0.07 -0.55 8.40 8.38 1nnvA17 ALA 53 HA 0.03 0.26 0.60 -0.75 4.34 4.47 1nnvA17 ALA 53 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1nnvA17 ASP 54 H 0.09 0.19 0.02 -0.55 8.40 8.16 1nnvA17 ASP 54 HA 0.09 0.19 0.69 -0.75 4.63 4.85 1nnvA17 ASP 54 HB2 0.05 -0.03 0.12 -0.04 2.71 2.81 1nnvA17 ASP 54 HB3 0.06 0.06 0.24 -0.04 2.70 3.01 1nnvA17 ASP 55 H 0.34 -0.02 -0.82 -0.55 8.40 7.35 1nnvA17 ASP 55 HA 0.12 -0.12 0.25 -0.75 4.63 4.13 1nnvA17 ASP 55 HB2 0.05 -0.01 0.05 -0.04 2.71 2.77 1nnvA17 ASP 55 HB3 0.09 0.06 -0.40 -0.04 2.70 2.41 1nnvA17 TRP 56 H -0.20 0.10 -0.02 -0.55 7.97 7.31 1nnvA17 TRP 56 HA 0.01 0.29 0.62 -0.75 4.62 4.78 1nnvA17 TRP 56 HB2 0.01 -0.05 0.18 -0.04 3.23 3.32 1nnvA17 TRP 56 HB3 0.01 0.15 -0.08 -0.04 3.23 3.27 1nnvA17 TRP 56 HD1 0.02 -0.16 -0.37 -0.04 7.22 6.67 1nnvA17 TRP 56 HE1 0.02 -0.16 -0.03 -0.04 10.20 9.99 1nnvA17 TRP 56 HE3 -0.01 -0.09 0.09 -0.04 7.59 7.55 1nnvA17 TRP 56 HZ2 -0.01 0.04 -0.10 -0.04 7.44 7.33 1nnvA17 TRP 56 HZ3 -0.05 0.02 -0.04 -0.04 7.13 7.02 1nnvA17 TRP 56 HH2 -0.06 0.06 -0.11 -0.04 7.19 7.03 1nnvA17 GLU 57 H -0.01 0.22 -0.06 -0.55 8.60 8.21 1nnvA17 GLU 57 HA -0.18 0.04 0.49 -0.75 4.29 3.89 1nnvA17 GLU 57 HB2 -0.04 0.08 0.18 -0.04 2.09 2.27 1nnvA17 GLU 57 HB3 -0.09 -0.02 -0.05 -0.04 1.99 1.79 1nnvA17 GLU 57 HG2 -0.14 0.23 0.11 -0.04 2.34 2.50 1nnvA17 GLU 57 HG3 -0.10 -0.16 0.13 -0.04 2.34 2.16 1nnvA17 GLU 58 H 0.01 0.19 0.33 -0.55 8.60 8.58 1nnvA17 GLU 58 HA 0.01 0.19 0.62 -0.75 4.29 4.37 1nnvA17 GLU 58 HB2 0.11 -0.07 -0.25 -0.04 2.09 1.83 1nnvA17 GLU 58 HB3 0.07 0.04 -0.10 -0.04 1.99 1.96 1nnvA17 GLU 58 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1nnvA17 GLU 58 HG3 0.03 0.27 0.04 -0.04 2.34 2.64 1nnvA17 GLU 59 H 0.15 0.12 0.23 -0.55 8.60 8.56 1nnvA17 GLU 59 HA 0.06 0.26 0.77 -0.75 4.29 4.63 1nnvA17 GLU 59 HB2 0.11 0.07 0.05 -0.04 2.09 2.28 1nnvA17 GLU 59 HB3 0.15 0.02 0.08 -0.04 1.99 2.19 1nnvA17 GLU 59 HG2 0.53 -0.09 0.22 -0.04 2.34 2.96 1nnvA17 GLU 59 HG3 0.37 0.07 -0.05 -0.04 2.34 2.68 1nnvA17 ILE 60 H 0.01 0.02 0.14 -0.55 8.25 7.86 1nnvA17 ILE 60 HA -0.03 0.21 0.49 -0.75 4.18 4.10 1nnvA17 ILE 60 HB -0.08 0.07 -0.10 -0.04 1.89 1.74 1nnvA17 ILE 60 HG12 -0.63 -0.05 0.08 -0.04 1.49 0.84 1nnvA17 ILE 60 HG13 -0.40 -0.03 -0.13 -0.04 1.21 0.60 1nnvA17 ILE 60 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1nnvA17 ILE 60 HD13 -1.10 -0.00 -0.16 -0.04 0.88 -0.42 1nnvA17 GLY 61 H -0.08 -0.16 -0.51 -0.55 8.43 7.13 1nnvA17 GLY 61 HA2 -0.08 -0.03 0.11 -0.51 4.01 3.50 1nnvA17 GLY 61 HA3 -0.07 0.15 0.22 -0.51 4.01 3.80 1nnvA17 VAL 62 H -0.17 0.02 -0.11 -0.55 8.24 7.43 1nnvA17 VAL 62 HA -0.17 0.04 0.30 -0.75 4.13 3.55 1nnvA17 VAL 62 HB -0.46 0.03 -0.23 -0.04 2.12 1.42 1nnvA17 VAL 62 HG13 -0.29 0.05 0.11 -0.04 0.97 0.80 1nnvA17 VAL 62 HG23 -0.45 0.04 -0.59 -0.04 0.95 -0.09 1nnvA17 LEU 63 H -0.13 0.17 0.06 -0.55 8.37 7.92 1nnvA17 LEU 63 HA -0.09 -0.03 0.40 -0.75 4.35 3.88 1nnvA17 LEU 63 HB2 -0.06 -0.00 0.13 -0.04 1.64 1.67 1nnvA17 LEU 63 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.57 1nnvA17 LEU 63 HG -0.03 0.00 0.05 -0.04 1.64 1.62 1nnvA17 LEU 63 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 1nnvA17 LEU 63 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 1nnvA17 ILE 64 H -0.09 0.06 0.22 -0.55 8.25 7.88 1nnvA17 ILE 64 HA -0.12 0.19 0.72 -0.75 4.18 4.22 1nnvA17 ILE 64 HB -0.10 -0.07 0.09 -0.04 1.89 1.77 1nnvA17 ILE 64 HG12 -0.34 0.02 -0.03 -0.04 1.49 1.11 1nnvA17 ILE 64 HG13 -1.02 -0.16 -0.13 -0.04 1.21 -0.14 1nnvA17 ILE 64 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.68 1nnvA17 ILE 64 HD13 -0.47 0.03 -0.41 -0.04 0.88 -0.01 1nnvA17 ASP 65 H 0.38 0.15 -0.01 -0.55 8.40 8.38 1nnvA17 ASP 65 HA 0.10 0.20 0.71 -0.75 4.63 4.90 1nnvA17 ASP 65 HB2 0.14 -0.05 0.04 -0.04 2.71 2.80 1nnvA17 ASP 65 HB3 0.03 0.08 0.01 -0.04 2.70 2.78 1nnvA17 PRO 66 HA 0.12 -0.05 0.48 -0.51 4.44 4.48 1nnvA17 PRO 66 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1nnvA17 PRO 66 HB3 0.09 0.28 0.08 -0.04 2.02 2.42 1nnvA17 PRO 66 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1nnvA17 PRO 66 HG3 0.06 0.09 0.05 -0.04 2.03 2.18 1nnvA17 PRO 66 HD2 0.06 0.16 0.16 -0.04 3.68 4.02 1nnvA17 PRO 66 HD3 0.11 0.05 -0.03 -0.04 3.65 3.73 1nnvA17 GLU 67 H -0.01 0.12 0.25 -0.55 8.60 8.41 1nnvA17 GLU 67 HA -0.12 0.02 0.42 -0.75 4.29 3.86 1nnvA17 GLU 67 HB2 -0.08 0.21 0.27 -0.04 2.09 2.45 1nnvA17 GLU 67 HB3 -0.09 -0.02 0.14 -0.04 1.99 1.99 1nnvA17 GLU 67 HG2 -0.03 -0.08 -0.19 -0.04 2.34 1.99 1nnvA17 GLU 67 HG3 -0.02 0.13 -0.50 -0.04 2.34 1.90 1nnvA17 GLU 68 H -0.17 0.21 -0.64 -0.55 8.60 7.45 1nnvA17 GLU 68 HA -0.33 0.22 0.92 -0.75 4.29 4.34 1nnvA17 GLU 68 HB2 -0.34 -0.07 0.13 -0.04 2.09 1.77 1nnvA17 GLU 68 HB3 -0.24 0.05 -0.10 -0.04 1.99 1.65 1nnvA17 GLU 68 HG2 -0.37 0.10 -0.05 -0.04 2.34 1.98 1nnvA17 GLU 68 HG3 -1.79 -0.01 -0.23 -0.04 2.34 0.27 1nnvA17 TYR 69 H -0.02 -0.01 0.06 -0.55 8.29 7.77 1nnvA17 TYR 69 HA 0.34 0.48 0.92 -0.75 4.56 5.54 1nnvA17 TYR 69 HB2 0.10 -0.14 -0.04 -0.04 3.06 2.94 1nnvA17 TYR 69 HB3 0.10 -0.00 -0.09 -0.04 2.98 2.94 1nnvA17 TYR 69 HD2 0.11 -0.00 -0.19 -0.04 7.15 7.02 1nnvA17 TYR 69 HE2 0.07 -0.07 -0.02 -0.04 6.85 6.79 1nnvA17 ALA 70 H 0.33 0.59 0.29 -0.55 8.40 9.06 1nnvA17 ALA 70 HA 0.24 0.07 0.97 -0.75 4.34 4.86 1nnvA17 ALA 70 HB3 0.40 0.02 0.02 -0.04 1.41 1.81 1nnvA17 GLU 71 H -0.05 0.29 0.29 -0.55 8.60 8.58 1nnvA17 GLU 71 HA 0.16 0.27 0.94 -0.75 4.29 4.91 1nnvA17 GLU 71 HB2 0.18 -0.18 -0.10 -0.04 2.09 1.95 1nnvA17 GLU 71 HB3 -0.05 0.36 -0.05 -0.04 1.99 2.21 1nnvA17 GLU 71 HG2 0.01 -0.04 -0.44 -0.04 2.34 1.83 1nnvA17 GLU 71 HG3 0.36 -0.05 -0.13 -0.04 2.34 2.48 1nnvA17 VAL 72 H 0.26 0.80 0.52 -0.55 8.24 9.26 1nnvA17 VAL 72 HA 0.20 0.18 1.09 -0.75 4.13 4.84 1nnvA17 VAL 72 HB 0.21 0.04 0.15 -0.04 2.12 2.48 1nnvA17 VAL 72 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.79 1nnvA17 VAL 72 HG23 0.27 0.03 -0.15 -0.04 0.95 1.06 1nnvA17 TRP 73 H 0.29 0.57 0.31 -0.55 7.97 8.59 1nnvA17 TRP 73 HA 0.01 0.24 1.18 -0.75 4.62 5.29 1nnvA17 TRP 73 HB2 -0.02 0.09 0.14 -0.04 3.23 3.40 1nnvA17 TRP 73 HB3 -0.03 -0.09 -0.04 -0.04 3.23 3.03 1nnvA17 TRP 73 HD1 -0.02 0.10 -0.68 -0.04 7.22 6.58 1nnvA17 TRP 73 HE1 -0.14 -0.02 -0.14 -0.04 10.20 9.86 1nnvA17 TRP 73 HE3 -0.06 -0.07 -0.10 -0.04 7.59 7.32 1nnvA17 TRP 73 HZ2 -0.22 -0.01 -0.09 -0.04 7.44 7.08 1nnvA17 TRP 73 HZ3 -0.08 -0.02 -0.09 -0.04 7.13 6.90 1nnvA17 TRP 73 HH2 -0.13 0.01 -0.07 -0.04 7.19 6.96 1nnvA17 VAL 74 H -0.03 0.65 0.35 -0.55 8.24 8.66 1nnvA17 VAL 74 HA 0.01 0.27 1.17 -0.75 4.13 4.82 1nnvA17 VAL 74 HB -0.41 -0.05 0.24 -0.04 2.12 1.86 1nnvA17 VAL 74 HG13 -0.75 0.05 0.01 -0.04 0.97 0.24 1nnvA17 VAL 74 HG23 -0.39 0.03 -0.24 -0.04 0.95 0.30 1nnvA17 GLY 75 H 0.10 0.30 0.17 -0.55 8.43 8.45 1nnvA17 GLY 75 HA2 -0.05 -0.01 1.16 -0.51 4.01 4.60 1nnvA17 GLY 75 HA3 -0.00 -0.06 0.43 -0.51 4.01 3.88 1nnvA17 LEU 76 H -0.03 0.24 0.16 -0.55 8.37 8.20 1nnvA17 LEU 76 HA 0.16 0.45 0.98 -0.75 4.35 5.19 1nnvA17 LEU 76 HB2 -0.05 -0.08 -0.03 -0.04 1.64 1.44 1nnvA17 LEU 76 HB3 0.04 0.00 0.24 -0.04 1.64 1.88 1nnvA17 LEU 76 HG 0.21 0.05 0.01 -0.04 1.64 1.87 1nnvA17 LEU 76 HD13 0.59 0.07 -0.01 -0.04 0.93 1.55 1nnvA17 LEU 76 HD23 0.35 -0.03 -0.09 -0.04 0.89 1.08 1nnvA17 VAL 77 H 0.03 0.09 -0.16 -0.55 8.24 7.64 1nnvA17 VAL 77 HA 0.02 0.16 -0.07 -0.75 4.13 3.48 1nnvA17 VAL 77 HB 0.00 0.02 -0.14 -0.04 2.12 1.97 1nnvA17 VAL 77 HG13 0.02 -0.07 -0.34 -0.04 0.97 0.55 1nnvA17 VAL 77 HG23 -0.03 0.01 -0.41 -0.04 0.95 0.48 1nnvA17 ASN 78 H 0.01 -0.17 0.07 -0.55 8.53 7.90 1nnvA17 ASN 78 HA 0.01 0.34 0.82 -0.75 4.76 5.18 1nnvA17 ASN 78 HB2 0.01 -0.14 0.13 -0.04 2.88 2.84 1nnvA17 ASN 78 HB3 0.01 -0.14 0.21 -0.04 2.79 2.83 1nnvA17 ASN 78 HD21 0.01 -0.10 0.03 -0.04 7.03 6.93 1nnvA17 ASN 78 HD22 0.01 0.07 -0.04 -0.04 7.74 7.74 1nnvA17 GLU 79 H 0.01 0.15 0.12 -0.55 8.60 8.33 1nnvA17 GLU 79 HA 0.00 0.19 0.37 -0.75 4.29 4.10 1nnvA17 GLU 79 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 1nnvA17 GLU 79 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1nnvA17 GLU 79 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1nnvA17 GLU 79 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1nnvA17 GLN 80 H 0.01 -0.13 -0.53 -0.55 8.47 7.27 1nnvA17 GLN 80 HA 0.00 0.21 0.66 -0.75 4.36 4.47 1nnvA17 GLN 80 HB2 0.00 0.04 0.01 -0.04 2.15 2.17 1nnvA17 GLN 80 HB3 0.00 0.06 0.02 -0.04 2.02 2.07 1nnvA17 GLN 80 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1nnvA17 GLN 80 HG3 0.01 -0.20 0.09 -0.04 2.39 2.25 1nnvA17 GLN 80 HE21 0.00 0.01 -0.00 -0.04 6.97 6.95 1nnvA17 GLN 80 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1nnvA17 ASP 81 H 0.01 -0.05 0.04 -0.55 8.40 7.84 1nnvA17 ASP 81 HA 0.01 0.12 0.22 -0.75 4.63 4.22 1nnvA17 ASP 81 HB2 0.00 0.08 -0.48 -0.04 2.71 2.27 1nnvA17 ASP 81 HB3 0.01 -0.07 0.17 -0.04 2.70 2.76 1nnvA17 GLU 82 H 0.01 0.05 0.12 -0.55 8.60 8.23 1nnvA17 GLU 82 HA 0.02 0.14 0.74 -0.75 4.29 4.44 1nnvA17 GLU 82 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1nnvA17 GLU 82 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1nnvA17 GLU 82 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 1nnvA17 GLU 82 HG3 0.01 0.04 -0.37 -0.04 2.34 1.97 1nnvA17 MET 83 H 0.04 0.19 0.03 -0.55 8.47 8.18 1nnvA17 MET 83 HA 0.01 0.29 -0.19 -0.75 4.52 3.88 1nnvA17 MET 83 HB2 -0.00 0.13 -0.07 -0.04 2.15 2.16 1nnvA17 MET 83 HB3 0.04 0.01 -0.10 -0.04 2.03 1.95 1nnvA17 MET 83 HG2 0.09 -0.05 0.00 -0.04 2.63 2.63 1nnvA17 MET 83 HG3 0.13 0.02 -0.15 -0.04 2.56 2.52 1nnvA17 MET 83 HE3 0.14 -0.00 -0.23 -0.04 2.10 1.97 1nnvA17 ASP 84 H 0.02 -0.01 -0.24 -0.55 8.40 7.62 1nnvA17 ASP 84 HA 0.01 -0.01 0.23 -0.75 4.63 4.10 1nnvA17 ASP 84 HB2 -0.01 0.13 -0.52 -0.04 2.71 2.27 1nnvA17 ASP 84 HB3 -0.02 0.05 0.09 -0.04 2.70 2.78 1nnvA17 ASP 85 H -0.03 -0.16 -1.23 -0.55 8.40 6.43 1nnvA17 ASP 85 HA -0.11 -0.03 0.33 -0.75 4.63 4.07 1nnvA17 ASP 85 HB2 -0.13 0.10 -0.29 -0.04 2.71 2.35 1nnvA17 ASP 85 HB3 -0.25 -0.01 -0.09 -0.04 2.70 2.31 1nnvA17 VAL 86 H -0.24 0.15 0.05 -0.55 8.24 7.65 1nnvA17 VAL 86 HA -0.18 0.04 0.70 -0.75 4.13 3.94 1nnvA17 VAL 86 HB -0.38 -0.06 -0.09 -0.04 2.12 1.55 1nnvA17 VAL 86 HG13 -0.90 0.01 -0.03 -0.04 0.97 0.01 1nnvA17 VAL 86 HG23 -0.65 0.01 -0.22 -0.04 0.95 0.05 1nnvA17 PHE 87 H -0.04 0.78 0.55 -0.55 8.34 9.08 1nnvA17 PHE 87 HA -0.03 0.06 0.74 -0.75 4.62 4.63 1nnvA17 PHE 87 HB2 -0.04 0.29 0.29 -0.04 3.15 3.65 1nnvA17 PHE 87 HB3 0.10 -0.06 0.06 -0.04 3.06 3.11 1nnvA17 PHE 87 HD2 0.10 0.04 0.02 -0.04 7.28 7.40 1nnvA17 PHE 87 HE2 0.13 -0.02 -0.06 -0.04 7.38 7.39 1nnvA17 PHE 87 HZ 0.11 -0.03 -0.06 -0.04 7.32 7.30 1nnvA17 ALA 88 H -0.10 0.29 0.31 -0.55 8.40 8.37 1nnvA17 ALA 88 HA -0.31 0.24 0.62 -0.75 4.34 4.13 1nnvA17 ALA 88 HB3 -0.37 0.01 0.02 -0.04 1.41 1.02 1nnvA17 LYS 89 H -0.62 0.31 0.36 -0.55 8.42 7.92 1nnvA17 LYS 89 HA 0.02 0.34 1.20 -0.75 4.32 5.12 1nnvA17 LYS 89 HB2 -0.06 -0.08 0.02 -0.04 1.87 1.71 1nnvA17 LYS 89 HB3 0.17 0.09 0.09 -0.04 1.79 2.09 1nnvA17 LYS 89 HG2 -1.39 0.01 -0.22 -0.04 1.46 -0.18 1nnvA17 LYS 89 HG3 -0.53 -0.05 -0.19 -0.04 1.46 0.65 1nnvA17 LYS 89 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.42 1nnvA17 LYS 89 HD3 -0.18 0.01 -0.10 -0.04 1.68 1.38 1nnvA17 LYS 89 HE2 -0.59 0.02 -0.16 -0.04 2.99 2.22 1nnvA17 LYS 89 HE3 -0.28 -0.01 -0.09 -0.04 2.99 2.56 1nnvA17 PHE 90 H 0.36 0.73 0.45 -0.55 8.34 9.33 1nnvA17 PHE 90 HA -0.08 0.34 1.22 -0.75 4.62 5.35 1nnvA17 PHE 90 HB2 0.01 -0.06 0.10 -0.04 3.15 3.16 1nnvA17 PHE 90 HB3 -0.01 0.06 0.03 -0.04 3.06 3.10 1nnvA17 PHE 90 HD2 -0.08 0.01 -0.20 -0.04 7.28 6.96 1nnvA17 PHE 90 HE2 -0.05 0.03 -0.27 -0.04 7.38 7.05 1nnvA17 PHE 90 HZ 0.42 0.01 -0.12 -0.04 7.32 7.58 1nnvA17 LEU 91 H 0.01 0.63 0.40 -0.55 8.37 8.86 1nnvA17 LEU 91 HA 0.10 0.44 1.06 -0.75 4.35 5.20 1nnvA17 LEU 91 HB2 -0.80 -0.06 0.05 -0.04 1.64 0.79 1nnvA17 LEU 91 HB3 -0.18 -0.04 -0.09 -0.04 1.64 1.29 1nnvA17 LEU 91 HG -0.11 -0.00 -0.28 -0.04 1.64 1.21 1nnvA17 LEU 91 HD13 -0.76 -0.02 -0.15 -0.04 0.93 -0.04 1nnvA17 LEU 91 HD23 0.24 0.00 -0.21 -0.04 0.89 0.88 1nnvA17 ILE 92 H 0.19 0.34 0.32 -0.55 8.25 8.55 1nnvA17 ILE 92 HA 0.24 0.28 1.08 -0.75 4.18 5.03 1nnvA17 ILE 92 HB 0.08 0.03 -0.05 -0.04 1.89 1.91 1nnvA17 ILE 92 HG12 0.16 0.14 0.06 -0.04 1.49 1.81 1nnvA17 ILE 92 HG13 0.09 0.00 -0.05 -0.04 1.21 1.21 1nnvA17 ILE 92 HG23 0.13 0.03 -0.00 -0.04 0.93 1.05 1nnvA17 ILE 92 HD13 0.13 0.01 -0.33 -0.04 0.88 0.65 1nnvA17 SER 93 H 0.26 0.34 0.22 -0.55 8.46 8.73 1nnvA17 SER 93 HA 0.36 0.24 0.72 -0.75 4.49 5.05 1nnvA17 SER 93 HB2 0.20 -0.05 0.26 -0.04 3.95 4.32 1nnvA17 SER 93 HB3 0.15 -0.06 0.15 -0.04 3.93 4.13 1nnvA17 HIS 94 H 0.17 0.44 0.26 -0.55 8.41 8.74 1nnvA17 HIS 94 HA 0.05 0.14 0.59 -0.75 4.63 4.66 1nnvA17 HIS 94 HB2 -0.04 0.01 0.12 -0.04 3.26 3.31 1nnvA17 HIS 94 HB3 0.01 0.06 0.19 -0.04 3.20 3.41 1nnvA17 HIS 94 HD2 0.05 0.18 -0.79 -0.04 6.97 6.37 1nnvA17 HIS 94 HE1 0.13 0.04 -0.03 -0.04 7.75 7.85 1nnvA17 ARG 95 H 0.09 0.01 -0.61 -0.55 8.46 7.40 1nnvA17 ARG 95 HA 0.05 0.10 0.78 -0.75 4.34 4.52 1nnvA17 ARG 95 HB2 0.06 -0.06 0.03 -0.04 1.90 1.89 1nnvA17 ARG 95 HB3 0.05 0.15 -0.22 -0.04 1.80 1.73 1nnvA17 ARG 95 HG2 0.03 -0.11 0.09 -0.04 1.67 1.64 1nnvA17 ARG 95 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1nnvA17 ARG 95 HD2 0.02 -0.06 0.04 -0.04 3.22 3.18 1nnvA17 ARG 95 HD3 0.04 0.18 0.07 -0.04 3.22 3.47 1nnvA17 GLU 96 H 0.03 0.05 0.14 -0.55 8.60 8.28 1nnvA17 GLU 96 HA 0.03 0.19 0.60 -0.75 4.29 4.36 1nnvA17 GLU 96 HB2 0.02 -0.03 0.15 -0.04 2.09 2.20 1nnvA17 GLU 96 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1nnvA17 GLU 96 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1nnvA17 GLU 96 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1nnvA17 GLU 97 H 0.03 0.02 0.01 -0.55 8.60 8.11 1nnvA17 GLU 97 HA 0.03 0.15 0.85 -0.75 4.29 4.57 1nnvA17 GLU 97 HB2 0.02 -0.07 0.12 -0.04 2.09 2.13 1nnvA17 GLU 97 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 1nnvA17 GLU 97 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1nnvA17 GLU 97 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.25 1nnvA17 ASP 98 H 0.04 0.17 0.04 -0.55 8.40 8.10 1nnvA17 ASP 98 HA 0.05 -0.00 0.35 -0.75 4.63 4.28 1nnvA17 ASP 98 HB2 0.03 0.05 -0.44 -0.04 2.71 2.31 1nnvA17 ASP 98 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 1nnvA17 ARG 99 H 0.09 0.17 0.05 -0.55 8.46 8.22 1nnvA17 ARG 99 HA 0.11 0.12 0.92 -0.75 4.34 4.74 1nnvA17 ARG 99 HB2 0.15 -0.02 0.04 -0.04 1.90 2.02 1nnvA17 ARG 99 HB3 0.09 0.17 -0.18 -0.04 1.80 1.84 1nnvA17 ARG 99 HG2 0.08 0.10 -0.06 -0.04 1.67 1.75 1nnvA17 ARG 99 HG3 0.12 -0.10 0.14 -0.04 1.67 1.79 1nnvA17 ARG 99 HD2 0.21 -0.02 -0.11 -0.04 3.22 3.25 1nnvA17 ARG 99 HD3 0.10 0.07 -0.03 -0.04 3.22 3.33 1nnvA17 GLU 100 H 0.16 0.11 0.15 -0.55 8.60 8.47 1nnvA17 GLU 100 HA 0.00 0.17 0.72 -0.75 4.29 4.43 1nnvA17 GLU 100 HB2 0.10 -0.03 0.05 -0.04 2.09 2.17 1nnvA17 GLU 100 HB3 -0.06 0.05 0.04 -0.04 1.99 1.97 1nnvA17 GLU 100 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.22 1nnvA17 GLU 100 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.29 1nnvA17 PHE 101 H -0.27 0.24 0.22 -0.55 8.34 7.98 1nnvA17 PHE 101 HA 0.18 0.26 0.84 -0.75 4.62 5.14 1nnvA17 PHE 101 HB2 0.13 0.08 0.14 -0.04 3.15 3.46 1nnvA17 PHE 101 HB3 0.12 -0.02 -0.14 -0.04 3.06 2.98 1nnvA17 PHE 101 HD2 0.12 0.03 -0.28 -0.04 7.28 7.11 1nnvA17 PHE 101 HE2 0.12 -0.00 -0.02 -0.04 7.38 7.43 1nnvA17 PHE 101 HZ 0.10 0.01 -0.01 -0.04 7.32 7.38 1nnvA17 HIS 102 H 0.12 0.35 0.34 -0.55 8.41 8.67 1nnvA17 HIS 102 HA 0.03 0.22 0.88 -0.75 4.63 5.01 1nnvA17 HIS 102 HB2 -0.15 -0.01 -0.03 -0.04 3.26 3.03 1nnvA17 HIS 102 HB3 -0.13 0.14 0.04 -0.04 3.20 3.21 1nnvA17 HIS 102 HD2 -0.10 -0.17 -0.38 -0.04 6.97 6.28 1nnvA17 HIS 102 HE1 -0.55 -0.04 -0.22 -0.04 7.75 6.90 1nnvA17 VAL 103 H -0.04 0.27 0.21 -0.55 8.24 8.14 1nnvA17 VAL 103 HA -0.53 0.30 0.96 -0.75 4.13 4.12 1nnvA17 VAL 103 HB -0.70 -0.00 -0.14 -0.04 2.12 1.24 1nnvA17 VAL 103 HG13 -0.16 -0.02 -0.07 -0.04 0.97 0.69 1nnvA17 VAL 103 HG23 -2.87 -0.05 -0.08 -0.04 0.95 -2.09 1nnvA17 ILE 104 H -0.65 0.34 0.32 -0.55 8.25 7.72 1nnvA17 ILE 104 HA -0.32 0.22 0.96 -0.75 4.18 4.28 1nnvA17 ILE 104 HB -0.15 0.08 -0.08 -0.04 1.89 1.70 1nnvA17 ILE 104 HG12 -0.35 -0.21 0.26 -0.04 1.49 1.15 1nnvA17 ILE 104 HG13 -0.13 0.01 -0.02 -0.04 1.21 1.03 1nnvA17 ILE 104 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 1nnvA17 ILE 104 HD13 0.11 0.03 -0.07 -0.04 0.88 0.90 1nnvA17 TRP 105 H -0.04 0.22 0.20 -0.55 7.97 7.80 1nnvA17 TRP 105 HA -0.05 0.28 1.09 -0.75 4.62 5.19 1nnvA17 TRP 105 HB2 -0.02 0.09 -0.01 -0.04 3.23 3.25 1nnvA17 TRP 105 HB3 -0.01 -0.04 0.15 -0.04 3.23 3.29 1nnvA17 TRP 105 HD1 -0.03 0.08 -0.07 -0.04 7.22 7.16 1nnvA17 TRP 105 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.13 1nnvA17 TRP 105 HE3 0.04 0.08 0.00 -0.04 7.59 7.66 1nnvA17 TRP 105 HZ2 0.08 0.04 -0.14 -0.04 7.44 7.38 1nnvA17 TRP 105 HZ3 0.50 0.04 -0.04 -0.04 7.13 7.58 1nnvA17 TRP 105 HH2 0.54 0.06 -0.05 -0.04 7.19 7.70 1nnvA17 LYS 106 H 0.27 0.30 0.29 -0.55 8.42 8.73 1nnvA17 LYS 106 HA 0.07 0.05 0.53 -0.75 4.32 4.21 1nnvA17 LYS 106 HB2 0.19 0.20 0.26 -0.04 1.87 2.48 1nnvA17 LYS 106 HB3 0.17 -0.05 0.04 -0.04 1.79 1.92 1nnvA17 LYS 106 HG2 0.05 -0.16 0.11 -0.04 1.46 1.42 1nnvA17 LYS 106 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 1nnvA17 LYS 106 HD2 -0.03 0.04 0.03 -0.04 1.69 1.68 1nnvA17 LYS 106 HD3 0.14 0.03 0.05 -0.04 1.68 1.85 1nnvA17 LYS 106 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 1nnvA17 LYS 106 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1nnvA17 LYS 107 H 0.06 0.10 0.12 -0.55 8.42 8.15 1nnvA17 LYS 107 HA 0.06 0.21 0.82 -0.75 4.32 4.65 1nnvA17 LYS 107 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 1nnvA17 LYS 107 HB3 0.05 0.10 -0.04 -0.04 1.79 1.87 1nnvA17 LYS 107 HG2 0.03 -0.05 0.13 -0.04 1.46 1.53 1nnvA17 LYS 107 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 1nnvA17 LYS 107 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1nnvA17 LYS 107 HD3 0.03 0.05 0.03 -0.04 1.68 1.76 1nnvA17 LYS 107 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1nnvA17 LYS 107 HE3 0.02 0.01 0.03 -0.04 2.99 3.01