============================================================================= 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 0.840 166.328 2.127 -8.690 -99.200 -91.000 PHE 21 1.000 161.771 2.018 -2.660 -99.200 -91.000 PHE 37 1.000 159.110 2.923 -5.390 -99.200 -91.000 PHE 41 1.000 162.460 6.032 -6.321 -99.200 -91.000 PHE 49 1.000 176.454 1.162 -0.767 -99.200 -91.000 TRP 56 1.040 171.788 -0.480 12.882 -99.200 -91.000 TRP6 56 1.020 169.945 -0.619 11.417 -99.200 -91.000 TYR 69 0.840 176.032 -7.977 7.830 -99.200 -91.000 TRP 73 1.040 169.207 4.774 5.334 -99.200 -91.000 TRP6 73 1.020 169.210 6.715 6.673 -99.200 -91.000 PHE 87 1.000 159.300 7.287 0.606 -99.200 -91.000 PHE 90 1.000 165.967 -1.250 0.554 -99.200 -91.000 HIS 94 0.900 179.776 -4.894 1.918 -99.200 -91.000 PHE 101 1.000 166.690 -9.999 0.900 -99.200 -91.000 HIS 102 0.900 170.297 -7.401 7.372 -99.200 -91.000 TRP 105 1.040 159.854 -2.519 4.191 -99.200 -91.000 TRP6 105 1.020 160.527 -1.803 2.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnvA8 MET 1 H -0.01 0.00 0.09 -0.55 8.47 8.00 1nnvA8 MET 1 HA -0.01 -0.03 0.18 -0.75 4.52 3.91 1nnvA8 MET 1 HB2 -0.00 0.01 -0.03 -0.04 2.15 2.10 1nnvA8 MET 1 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.98 1nnvA8 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 1nnvA8 MET 1 HG3 -0.01 0.01 0.04 -0.04 2.56 2.57 1nnvA8 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1nnvA8 THR 2 H -0.01 0.17 0.11 -0.55 8.28 8.00 1nnvA8 THR 2 HA -0.00 0.03 0.33 -0.75 4.39 4.00 1nnvA8 THR 2 HB -0.00 0.16 -0.40 -0.04 4.32 4.04 1nnvA8 THR 2 HG23 -0.00 -0.01 0.11 -0.04 1.22 1.28 1nnvA8 THR 3 H -0.01 -0.02 -0.51 -0.55 8.28 7.20 1nnvA8 THR 3 HA -0.00 0.21 0.66 -0.75 4.39 4.50 1nnvA8 THR 3 HB -0.00 0.15 -0.20 -0.04 4.32 4.22 1nnvA8 THR 3 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.97 1nnvA8 GLU 4 H -0.01 0.17 -0.02 -0.55 8.60 8.20 1nnvA8 GLU 4 HA -0.01 0.18 0.72 -0.75 4.29 4.42 1nnvA8 GLU 4 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 1nnvA8 GLU 4 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 1nnvA8 GLU 4 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1nnvA8 GLU 4 HG3 -0.00 -0.01 0.12 -0.04 2.34 2.41 1nnvA8 ILE 5 H -0.02 0.13 -0.01 -0.55 8.25 7.80 1nnvA8 ILE 5 HA -0.01 0.08 0.73 -0.75 4.18 4.23 1nnvA8 ILE 5 HB -0.03 0.08 0.03 -0.04 1.89 1.93 1nnvA8 ILE 5 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 1nnvA8 ILE 5 HG13 -0.01 -0.20 -0.02 -0.04 1.21 0.94 1nnvA8 ILE 5 HG23 0.00 0.00 0.04 -0.04 0.93 0.94 1nnvA8 ILE 5 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.82 1nnvA8 LYS 6 H -0.00 0.07 0.18 -0.55 8.42 8.12 1nnvA8 LYS 6 HA -0.03 0.17 0.69 -0.75 4.32 4.39 1nnvA8 LYS 6 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.92 1nnvA8 LYS 6 HB3 -0.01 0.03 0.06 -0.04 1.79 1.84 1nnvA8 LYS 6 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 1nnvA8 LYS 6 HG3 0.02 0.02 -0.16 -0.04 1.46 1.30 1nnvA8 LYS 6 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1nnvA8 LYS 6 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 1nnvA8 LYS 6 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1nnvA8 LYS 6 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1nnvA8 LYS 7 H -0.05 0.15 0.13 -0.55 8.42 8.11 1nnvA8 LYS 7 HA -0.19 0.16 0.95 -0.75 4.32 4.48 1nnvA8 LYS 7 HB2 -0.11 -0.04 0.11 -0.04 1.87 1.79 1nnvA8 LYS 7 HB3 -0.19 0.10 -0.05 -0.04 1.79 1.61 1nnvA8 LYS 7 HG2 -0.35 0.10 -0.10 -0.04 1.46 1.06 1nnvA8 LYS 7 HG3 -0.17 0.00 -0.07 -0.04 1.46 1.19 1nnvA8 LYS 7 HD2 -0.23 0.01 -0.03 -0.04 1.69 1.40 1nnvA8 LYS 7 HD3 -0.52 -0.04 -0.04 -0.04 1.68 1.04 1nnvA8 LYS 7 HE2 -0.15 -0.06 0.01 -0.04 2.99 2.75 1nnvA8 LYS 7 HE3 -0.16 0.06 0.01 -0.04 2.99 2.86 1nnvA8 LEU 8 H 0.26 0.13 0.13 -0.55 8.37 8.35 1nnvA8 LEU 8 HA 0.10 0.01 0.43 -0.75 4.35 4.14 1nnvA8 LEU 8 HB2 0.14 -0.01 0.08 -0.04 1.64 1.81 1nnvA8 LEU 8 HB3 0.31 0.03 0.15 -0.04 1.64 2.08 1nnvA8 LEU 8 HG 0.17 0.01 -0.04 -0.04 1.64 1.74 1nnvA8 LEU 8 HD13 0.44 0.03 0.01 -0.04 0.93 1.37 1nnvA8 LEU 8 HD23 0.17 -0.03 -0.15 -0.04 0.89 0.84 1nnvA8 ASP 9 H 0.08 0.06 0.17 -0.55 8.40 8.16 1nnvA8 ASP 9 HA 0.05 0.14 0.35 -0.75 4.63 4.41 1nnvA8 ASP 9 HB2 0.06 0.03 0.17 -0.04 2.71 2.93 1nnvA8 ASP 9 HB3 0.07 -0.29 0.01 -0.04 2.70 2.46 1nnvA8 PRO 10 HA 0.22 0.21 0.56 -0.51 4.44 4.92 1nnvA8 PRO 10 HB2 0.10 0.04 0.09 -0.04 2.28 2.46 1nnvA8 PRO 10 HB3 0.01 0.11 0.11 -0.04 2.02 2.20 1nnvA8 PRO 10 HG2 0.02 0.07 0.13 -0.04 2.03 2.22 1nnvA8 PRO 10 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 1nnvA8 PRO 10 HD2 0.05 -0.02 0.26 -0.04 3.68 3.93 1nnvA8 PRO 10 HD3 0.03 0.18 0.26 -0.04 3.65 4.08 1nnvA8 ASP 11 H 0.09 0.19 0.11 -0.55 8.40 8.25 1nnvA8 ASP 11 HA 0.08 0.13 0.39 -0.75 4.63 4.48 1nnvA8 ASP 11 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 1nnvA8 ASP 11 HB3 0.03 0.03 -0.04 -0.04 2.70 2.68 1nnvA8 THR 12 H 0.09 -0.00 -0.48 -0.55 8.28 7.34 1nnvA8 THR 12 HA 0.03 0.12 0.30 -0.75 4.39 4.09 1nnvA8 THR 12 HB 0.10 0.02 -0.09 -0.04 4.32 4.31 1nnvA8 THR 12 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 1nnvA8 ALA 13 H 0.15 0.29 -0.34 -0.55 8.40 7.96 1nnvA8 ALA 13 HA 0.00 0.05 0.36 -0.75 4.34 4.00 1nnvA8 ALA 13 HB3 0.05 0.07 0.00 -0.04 1.41 1.50 1nnvA8 ILE 14 H -0.12 0.45 -0.17 -0.55 8.25 7.85 1nnvA8 ILE 14 HA -0.31 -0.00 0.22 -0.75 4.18 3.34 1nnvA8 ILE 14 HB -0.01 0.04 0.06 -0.04 1.89 1.94 1nnvA8 ILE 14 HG12 -0.28 -0.03 -0.09 -0.04 1.49 1.04 1nnvA8 ILE 14 HG13 -0.01 0.23 0.06 -0.04 1.21 1.45 1nnvA8 ILE 14 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.73 1nnvA8 ILE 14 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.87 1nnvA8 ASP 15 H -0.03 0.37 -0.68 -0.55 8.40 7.52 1nnvA8 ASP 15 HA -0.02 0.03 0.44 -0.75 4.63 4.32 1nnvA8 ASP 15 HB2 -0.01 0.22 0.17 -0.04 2.71 3.05 1nnvA8 ASP 15 HB3 -0.01 -0.05 -0.04 -0.04 2.70 2.56 1nnvA8 ILE 16 H -0.02 0.38 -0.08 -0.55 8.25 7.98 1nnvA8 ILE 16 HA 0.01 0.03 0.40 -0.75 4.18 3.86 1nnvA8 ILE 16 HB -0.03 -0.01 0.19 -0.04 1.89 2.00 1nnvA8 ILE 16 HG12 0.01 0.28 0.12 -0.04 1.49 1.86 1nnvA8 ILE 16 HG13 0.02 -0.05 -0.03 -0.04 1.21 1.10 1nnvA8 ILE 16 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1nnvA8 ILE 16 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 1nnvA8 ALA 17 H -0.09 0.48 -0.04 -0.55 8.40 8.21 1nnvA8 ALA 17 HA -0.08 0.01 0.25 -0.75 4.34 3.76 1nnvA8 ALA 17 HB3 -0.33 0.02 -0.08 -0.04 1.41 0.98 1nnvA8 TYR 18 H 0.02 0.40 -0.56 -0.55 8.29 7.59 1nnvA8 TYR 18 HA -0.05 -0.01 0.33 -0.75 4.56 4.07 1nnvA8 TYR 18 HB2 -0.03 0.19 0.14 -0.04 3.06 3.32 1nnvA8 TYR 18 HB3 0.00 0.16 0.15 -0.04 2.98 3.26 1nnvA8 TYR 18 HD2 0.08 0.01 -0.22 -0.04 7.15 6.97 1nnvA8 TYR 18 HE2 0.18 0.02 -0.07 -0.04 6.85 6.94 1nnvA8 ASP 19 H 0.18 0.56 -0.07 -0.55 8.40 8.52 1nnvA8 ASP 19 HA 0.21 0.02 0.41 -0.75 4.63 4.51 1nnvA8 ASP 19 HB2 0.08 0.18 0.21 -0.04 2.71 3.14 1nnvA8 ASP 19 HB3 0.06 -0.04 -0.02 -0.04 2.70 2.66 1nnvA8 ILE 20 H 0.04 0.39 -0.57 -0.55 8.25 7.56 1nnvA8 ILE 20 HA 0.07 0.04 0.48 -0.75 4.18 4.02 1nnvA8 ILE 20 HB 0.11 0.17 0.10 -0.04 1.89 2.22 1nnvA8 ILE 20 HG12 -0.14 -0.02 -0.09 -0.04 1.49 1.20 1nnvA8 ILE 20 HG13 -0.02 0.26 -0.15 -0.04 1.21 1.26 1nnvA8 ILE 20 HG23 0.25 -0.03 -0.05 -0.04 0.93 1.06 1nnvA8 ILE 20 HD13 -0.03 -0.05 -0.25 -0.04 0.88 0.51 1nnvA8 PHE 21 H 0.09 0.56 -0.20 -0.55 8.34 8.24 1nnvA8 PHE 21 HA 0.34 -0.02 0.56 -0.75 4.62 4.74 1nnvA8 PHE 21 HB2 -0.42 -0.03 0.04 -0.04 3.15 2.70 1nnvA8 PHE 21 HB3 -0.37 0.20 0.13 -0.04 3.06 2.97 1nnvA8 PHE 21 HD2 -0.19 0.02 -0.03 -0.04 7.28 7.03 1nnvA8 PHE 21 HE2 -1.02 -0.03 -0.05 -0.04 7.38 6.24 1nnvA8 PHE 21 HZ -0.64 -0.09 -0.04 -0.04 7.32 6.50 1nnvA8 LEU 22 H 0.07 0.35 -0.15 -0.55 8.37 8.09 1nnvA8 LEU 22 HA 0.06 0.11 0.48 -0.75 4.35 4.24 1nnvA8 LEU 22 HB2 0.11 0.04 0.09 -0.04 1.64 1.84 1nnvA8 LEU 22 HB3 0.05 -0.00 0.02 -0.04 1.64 1.67 1nnvA8 LEU 22 HG 0.22 -0.04 -0.02 -0.04 1.64 1.76 1nnvA8 LEU 22 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1nnvA8 LEU 22 HD23 -0.05 0.04 -0.12 -0.04 0.89 0.72 1nnvA8 GLU 23 H 0.07 0.06 -0.44 -0.55 8.60 7.74 1nnvA8 GLU 23 HA 0.00 0.19 0.81 -0.75 4.29 4.53 1nnvA8 GLU 23 HB2 0.03 -0.05 0.02 -0.04 2.09 2.04 1nnvA8 GLU 23 HB3 0.04 0.03 0.03 -0.04 1.99 2.04 1nnvA8 GLU 23 HG2 0.09 -0.07 0.22 -0.04 2.34 2.54 1nnvA8 GLU 23 HG3 0.06 -0.02 -0.13 -0.04 2.34 2.22 1nnvA8 MET 24 H 0.15 0.36 -0.03 -0.55 8.47 8.40 1nnvA8 MET 24 HA 0.09 0.06 0.52 -0.75 4.52 4.44 1nnvA8 MET 24 HB2 0.59 0.14 0.18 -0.04 2.15 3.03 1nnvA8 MET 24 HB3 0.54 -0.12 -0.02 -0.04 2.03 2.39 1nnvA8 MET 24 HG2 0.20 -0.03 -0.02 -0.04 2.63 2.74 1nnvA8 MET 24 HG3 0.22 0.09 0.15 -0.04 2.56 2.98 1nnvA8 MET 24 HE3 0.47 -0.01 -0.04 -0.04 2.10 2.48 1nnvA8 ALA 25 H 0.06 0.18 -0.09 -0.55 8.40 8.01 1nnvA8 ALA 25 HA -0.90 -0.19 0.37 -0.75 4.34 2.87 1nnvA8 ALA 25 HB3 -0.41 -0.01 0.09 -0.04 1.41 1.04 1nnvA8 GLY 26 H -0.40 -0.11 0.16 -0.55 8.43 7.53 1nnvA8 GLY 26 HA2 -0.19 -0.04 0.28 -0.51 4.01 3.55 1nnvA8 GLY 26 HA3 -0.18 0.28 0.69 -0.51 4.01 4.29 1nnvA8 GLU 27 H -0.35 -0.31 0.16 -0.55 8.60 7.55 1nnvA8 GLU 27 HA -0.16 0.05 0.34 -0.75 4.29 3.77 1nnvA8 GLU 27 HB2 -0.13 -0.06 0.05 -0.04 2.09 1.90 1nnvA8 GLU 27 HB3 -0.13 0.27 0.15 -0.04 1.99 2.23 1nnvA8 GLU 27 HG2 -0.24 0.11 -0.64 -0.04 2.34 1.52 1nnvA8 GLU 27 HG3 -0.27 -0.10 -0.19 -0.04 2.34 1.73 1nnvA8 ASN 28 H -0.57 -0.18 0.19 -0.55 8.53 7.43 1nnvA8 ASN 28 HA -0.23 0.26 0.94 -0.75 4.76 4.98 1nnvA8 ASN 28 HB2 -1.31 0.00 0.07 -0.04 2.88 1.60 1nnvA8 ASN 28 HB3 -0.89 -0.02 -0.05 -0.04 2.79 1.78 1nnvA8 ASN 28 HD21 -0.27 0.02 -0.18 -0.04 7.03 6.56 1nnvA8 ASN 28 HD22 -0.05 0.01 -0.07 -0.04 7.74 7.59 1nnvA8 LEU 29 H -0.63 -0.16 0.18 -0.55 8.37 7.21 1nnvA8 LEU 29 HA 0.05 0.26 0.59 -0.75 4.35 4.48 1nnvA8 LEU 29 HB2 -0.05 -0.02 0.16 -0.04 1.64 1.69 1nnvA8 LEU 29 HB3 -0.12 -0.00 0.03 -0.04 1.64 1.52 1nnvA8 LEU 29 HG 0.28 0.02 0.24 -0.04 1.64 2.14 1nnvA8 LEU 29 HD13 0.36 0.02 0.05 -0.04 0.93 1.33 1nnvA8 LEU 29 HD23 0.04 0.04 0.04 -0.04 0.89 0.96 1nnvA8 ASP 30 H 0.04 0.25 0.20 -0.55 8.40 8.33 1nnvA8 ASP 30 HA -0.02 0.18 0.34 -0.75 4.63 4.38 1nnvA8 ASP 30 HB2 0.04 0.07 0.13 -0.04 2.71 2.92 1nnvA8 ASP 30 HB3 0.02 -0.22 0.01 -0.04 2.70 2.47 1nnvA8 PRO 31 HA -0.06 0.15 0.36 -0.51 4.44 4.38 1nnvA8 PRO 31 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 1nnvA8 PRO 31 HB3 -0.04 0.09 0.08 -0.04 2.02 2.11 1nnvA8 PRO 31 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1nnvA8 PRO 31 HG3 -0.04 0.13 0.07 -0.04 2.03 2.15 1nnvA8 PRO 31 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 1nnvA8 PRO 31 HD3 -0.03 0.21 0.20 -0.04 3.65 3.99 1nnvA8 ALA 32 H -0.00 0.12 -0.31 -0.55 8.40 7.66 1nnvA8 ALA 32 HA 0.01 0.10 0.34 -0.75 4.34 4.04 1nnvA8 ALA 32 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1nnvA8 ASP 33 H -0.05 0.19 -0.19 -0.55 8.40 7.80 1nnvA8 ASP 33 HA -0.23 -0.03 0.40 -0.75 4.63 4.01 1nnvA8 ASP 33 HB2 -0.53 -0.03 0.07 -0.04 2.71 2.19 1nnvA8 ASP 33 HB3 -0.29 0.12 -0.03 -0.04 2.70 2.45 1nnvA8 ILE 34 H -0.10 0.21 -0.55 -0.55 8.25 7.27 1nnvA8 ILE 34 HA -0.11 0.05 0.30 -0.75 4.18 3.67 1nnvA8 ILE 34 HB -0.08 0.17 0.16 -0.04 1.89 2.09 1nnvA8 ILE 34 HG12 -0.15 -0.10 -0.02 -0.04 1.49 1.18 1nnvA8 ILE 34 HG13 -0.13 0.11 -0.09 -0.04 1.21 1.06 1nnvA8 ILE 34 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 1nnvA8 ILE 34 HD13 -0.11 0.03 -0.18 -0.04 0.88 0.58 1nnvA8 LEU 35 H -0.05 0.44 -0.17 -0.55 8.37 8.05 1nnvA8 LEU 35 HA -0.07 0.13 0.55 -0.75 4.35 4.21 1nnvA8 LEU 35 HB2 -0.03 0.00 0.07 -0.04 1.64 1.63 1nnvA8 LEU 35 HB3 -0.02 0.07 0.16 -0.04 1.64 1.81 1nnvA8 LEU 35 HG -0.01 -0.02 -0.12 -0.04 1.64 1.44 1nnvA8 LEU 35 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1nnvA8 LEU 35 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1nnvA8 LEU 36 H -0.00 0.55 0.02 -0.55 8.37 8.40 1nnvA8 LEU 36 HA 0.07 0.00 0.43 -0.75 4.35 4.10 1nnvA8 LEU 36 HB2 0.10 0.16 0.10 -0.04 1.64 1.96 1nnvA8 LEU 36 HB3 0.17 -0.08 0.11 -0.04 1.64 1.80 1nnvA8 LEU 36 HG 0.20 -0.05 -0.09 -0.04 1.64 1.67 1nnvA8 LEU 36 HD13 0.10 0.00 -0.01 -0.04 0.93 0.98 1nnvA8 LEU 36 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 1nnvA8 PHE 37 H 0.09 0.26 0.03 -0.55 8.34 8.17 1nnvA8 PHE 37 HA 0.16 -0.08 0.13 -0.75 4.62 4.07 1nnvA8 PHE 37 HB2 -0.03 -0.13 0.03 -0.04 3.15 2.97 1nnvA8 PHE 37 HB3 -0.28 0.33 0.06 -0.04 3.06 3.13 1nnvA8 PHE 37 HD2 -0.90 -0.06 -0.08 -0.04 7.28 6.19 1nnvA8 PHE 37 HE2 -0.89 0.03 -0.11 -0.04 7.38 6.37 1nnvA8 PHE 37 HZ -0.61 -0.03 -0.21 -0.04 7.32 6.43 1nnvA8 ASN 38 H -0.18 0.02 -1.12 -0.55 8.53 6.70 1nnvA8 ASN 38 HA -0.64 0.06 0.45 -0.75 4.76 3.87 1nnvA8 ASN 38 HB2 -0.19 0.09 0.18 -0.04 2.88 2.93 1nnvA8 ASN 38 HB3 -0.19 -0.09 -0.02 -0.04 2.79 2.45 1nnvA8 ASN 38 HD21 -0.17 -0.08 0.01 -0.04 7.03 6.75 1nnvA8 ASN 38 HD22 -0.20 -0.05 0.01 -0.04 7.74 7.46 1nnvA8 LEU 39 H -0.07 0.46 0.05 -0.55 8.37 8.26 1nnvA8 LEU 39 HA -0.03 0.02 0.53 -0.75 4.35 4.11 1nnvA8 LEU 39 HB2 0.02 -0.04 0.30 -0.04 1.64 1.88 1nnvA8 LEU 39 HB3 0.02 -0.10 0.07 -0.04 1.64 1.58 1nnvA8 LEU 39 HG -0.01 -0.07 0.06 -0.04 1.64 1.57 1nnvA8 LEU 39 HD13 -0.06 0.05 0.02 -0.04 0.93 0.91 1nnvA8 LEU 39 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1nnvA8 GLN 40 H 0.08 0.19 0.10 -0.55 8.47 8.29 1nnvA8 GLN 40 HA 0.10 0.08 0.53 -0.75 4.36 4.32 1nnvA8 GLN 40 HB2 0.13 -0.24 0.20 -0.04 2.15 2.20 1nnvA8 GLN 40 HB3 0.09 0.04 0.11 -0.04 2.02 2.22 1nnvA8 GLN 40 HG2 0.16 0.25 0.01 -0.04 2.40 2.78 1nnvA8 GLN 40 HG3 0.26 -0.03 -0.10 -0.04 2.39 2.48 1nnvA8 GLN 40 HE21 0.17 -0.08 -0.04 -0.04 6.97 6.98 1nnvA8 GLN 40 HE22 0.12 0.03 -0.02 -0.04 7.69 7.78 1nnvA8 PHE 41 H 0.23 -0.00 0.05 -0.55 8.34 8.07 1nnvA8 PHE 41 HA 0.20 -0.06 0.34 -0.75 4.62 4.35 1nnvA8 PHE 41 HB2 0.32 0.06 -0.31 -0.04 3.15 3.19 1nnvA8 PHE 41 HB3 0.21 0.25 0.28 -0.04 3.06 3.76 1nnvA8 PHE 41 HD2 0.37 -0.03 -0.05 -0.04 7.28 7.53 1nnvA8 PHE 41 HE2 0.02 0.05 -0.04 -0.04 7.38 7.36 1nnvA8 PHE 41 HZ -0.19 -0.05 -0.10 -0.04 7.32 6.94 1nnvA8 GLU 42 H 0.19 0.19 -0.83 -0.55 8.60 7.61 1nnvA8 GLU 42 HA 0.12 0.15 0.36 -0.75 4.29 4.17 1nnvA8 GLU 42 HB2 0.10 0.18 0.09 -0.04 2.09 2.42 1nnvA8 GLU 42 HB3 0.07 -0.22 0.13 -0.04 1.99 1.92 1nnvA8 GLU 42 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 1nnvA8 GLU 42 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 1nnvA8 GLU 43 H 0.05 -0.03 0.01 -0.55 8.60 8.07 1nnvA8 GLU 43 HA -0.00 0.29 0.80 -0.75 4.29 4.62 1nnvA8 GLU 43 HB2 0.01 0.04 0.03 -0.04 2.09 2.12 1nnvA8 GLU 43 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1nnvA8 GLU 43 HG2 0.03 -0.09 -0.01 -0.04 2.34 2.23 1nnvA8 GLU 43 HG3 0.02 0.03 -0.04 -0.04 2.34 2.32 1nnvA8 ARG 44 H 0.04 -0.15 -0.05 -0.55 8.46 7.75 1nnvA8 ARG 44 HA 0.01 0.22 0.60 -0.75 4.34 4.41 1nnvA8 ARG 44 HB2 0.08 -0.17 0.13 -0.04 1.90 1.90 1nnvA8 ARG 44 HB3 0.09 -0.00 0.02 -0.04 1.80 1.86 1nnvA8 ARG 44 HG2 0.05 0.01 0.07 -0.04 1.67 1.76 1nnvA8 ARG 44 HG3 0.03 0.11 0.05 -0.04 1.67 1.82 1nnvA8 ARG 44 HD2 0.04 -0.08 -0.01 -0.04 3.22 3.13 1nnvA8 ARG 44 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1nnvA8 GLY 45 H -0.06 -0.12 -0.45 -0.55 8.43 7.25 1nnvA8 GLY 45 HA2 -0.16 0.02 0.68 -0.51 4.01 4.03 1nnvA8 GLY 45 HA3 -1.01 0.14 0.43 -0.51 4.01 3.06 1nnvA8 GLY 46 H -0.18 0.32 0.28 -0.55 8.43 8.31 1nnvA8 GLY 46 HA2 -0.14 0.19 0.77 -0.51 4.01 4.32 1nnvA8 GLY 46 HA3 -0.08 -0.00 0.18 -0.51 4.01 3.60 1nnvA8 VAL 47 H -0.02 0.24 0.12 -0.55 8.24 8.03 1nnvA8 VAL 47 HA -0.01 0.11 0.97 -0.75 4.13 4.44 1nnvA8 VAL 47 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 1nnvA8 VAL 47 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.74 1nnvA8 VAL 47 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 1nnvA8 GLU 48 H 0.07 0.25 0.22 -0.55 8.60 8.59 1nnvA8 GLU 48 HA 0.05 0.20 0.94 -0.75 4.29 4.72 1nnvA8 GLU 48 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1nnvA8 GLU 48 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 1nnvA8 GLU 48 HG2 0.12 0.01 0.01 -0.04 2.34 2.44 1nnvA8 GLU 48 HG3 0.05 -0.13 -0.01 -0.04 2.34 2.21 1nnvA8 PHE 49 H 0.13 0.19 0.17 -0.55 8.34 8.28 1nnvA8 PHE 49 HA -0.03 0.12 1.09 -0.75 4.62 5.05 1nnvA8 PHE 49 HB2 -0.00 -0.01 0.02 -0.04 3.15 3.11 1nnvA8 PHE 49 HB3 -0.02 -0.02 0.17 -0.04 3.06 3.15 1nnvA8 PHE 49 HD2 0.00 0.12 0.07 -0.04 7.28 7.43 1nnvA8 PHE 49 HE2 0.06 -0.05 -0.04 -0.04 7.38 7.31 1nnvA8 PHE 49 HZ 0.11 -0.03 -0.02 -0.04 7.32 7.33 1nnvA8 VAL 50 H 0.23 0.54 0.46 -0.55 8.24 8.92 1nnvA8 VAL 50 HA -0.11 0.16 0.95 -0.75 4.13 4.38 1nnvA8 VAL 50 HB -0.27 -0.06 0.19 -0.04 2.12 1.95 1nnvA8 VAL 50 HG13 -0.39 -0.03 -0.14 -0.04 0.97 0.38 1nnvA8 VAL 50 HG23 -0.44 -0.04 -0.12 -0.04 0.95 0.31 1nnvA8 GLU 51 H -0.11 0.13 0.21 -0.55 8.60 8.28 1nnvA8 GLU 51 HA 0.02 0.12 1.05 -0.75 4.29 4.73 1nnvA8 GLU 51 HB2 -0.07 0.01 0.14 -0.04 2.09 2.13 1nnvA8 GLU 51 HB3 -0.01 0.01 0.17 -0.04 1.99 2.11 1nnvA8 GLU 51 HG2 -0.07 -0.02 0.09 -0.04 2.34 2.29 1nnvA8 GLU 51 HG3 -0.14 0.03 -0.14 -0.04 2.34 2.04 1nnvA8 THR 52 H 0.10 0.09 0.28 -0.55 8.28 8.20 1nnvA8 THR 52 HA 0.23 0.01 0.36 -0.75 4.39 4.24 1nnvA8 THR 52 HB 0.15 -0.06 0.16 -0.04 4.32 4.53 1nnvA8 THR 52 HG23 0.27 -0.00 -0.17 -0.04 1.22 1.28 1nnvA8 ALA 53 H 0.44 -0.01 0.10 -0.55 8.40 8.38 1nnvA8 ALA 53 HA 0.01 0.25 0.58 -0.75 4.34 4.43 1nnvA8 ALA 53 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 1nnvA8 ASP 54 H 0.08 0.18 0.02 -0.55 8.40 8.13 1nnvA8 ASP 54 HA 0.09 0.20 0.69 -0.75 4.63 4.86 1nnvA8 ASP 54 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1nnvA8 ASP 54 HB3 0.07 0.06 0.18 -0.04 2.70 2.97 1nnvA8 ASP 55 H 0.31 0.04 -0.82 -0.55 8.40 7.39 1nnvA8 ASP 55 HA 0.15 -0.10 0.33 -0.75 4.63 4.26 1nnvA8 ASP 55 HB2 0.09 0.04 -0.36 -0.04 2.71 2.45 1nnvA8 ASP 55 HB3 0.09 0.09 0.35 -0.04 2.70 3.19 1nnvA8 TRP 56 H -0.06 0.09 0.06 -0.55 7.97 7.51 1nnvA8 TRP 56 HA 0.02 0.34 0.74 -0.75 4.62 4.96 1nnvA8 TRP 56 HB2 0.02 -0.04 0.20 -0.04 3.23 3.36 1nnvA8 TRP 56 HB3 0.03 0.12 -0.09 -0.04 3.23 3.25 1nnvA8 TRP 56 HD1 0.03 -0.17 -0.20 -0.04 7.22 6.84 1nnvA8 TRP 56 HE1 0.03 -0.14 -0.02 -0.04 10.20 10.03 1nnvA8 TRP 56 HE3 0.02 -0.06 0.05 -0.04 7.59 7.56 1nnvA8 TRP 56 HZ2 0.01 0.03 -0.13 -0.04 7.44 7.30 1nnvA8 TRP 56 HZ3 -0.01 0.03 -0.06 -0.04 7.13 7.05 1nnvA8 TRP 56 HH2 -0.01 0.05 -0.14 -0.04 7.19 7.04 1nnvA8 GLU 57 H -0.07 0.11 -0.05 -0.55 8.60 8.05 1nnvA8 GLU 57 HA -0.27 0.04 0.42 -0.75 4.29 3.73 1nnvA8 GLU 57 HB2 -0.11 -0.06 -0.36 -0.04 2.09 1.52 1nnvA8 GLU 57 HB3 -0.16 -0.11 0.20 -0.04 1.99 1.87 1nnvA8 GLU 57 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.31 1nnvA8 GLU 57 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 1nnvA8 GLU 58 H -0.02 0.19 0.54 -0.55 8.60 8.76 1nnvA8 GLU 58 HA 0.00 0.16 0.57 -0.75 4.29 4.27 1nnvA8 GLU 58 HB2 0.09 -0.04 -0.27 -0.04 2.09 1.82 1nnvA8 GLU 58 HB3 0.06 0.04 -0.10 -0.04 1.99 1.94 1nnvA8 GLU 58 HG2 0.03 0.00 0.04 -0.04 2.34 2.36 1nnvA8 GLU 58 HG3 0.02 0.24 -0.06 -0.04 2.34 2.50 1nnvA8 GLU 59 H 0.12 0.11 0.29 -0.55 8.60 8.57 1nnvA8 GLU 59 HA 0.06 0.26 0.78 -0.75 4.29 4.64 1nnvA8 GLU 59 HB2 0.13 0.07 0.04 -0.04 2.09 2.29 1nnvA8 GLU 59 HB3 0.16 0.02 0.08 -0.04 1.99 2.21 1nnvA8 GLU 59 HG2 0.52 -0.03 0.21 -0.04 2.34 3.00 1nnvA8 GLU 59 HG3 0.34 0.05 -0.03 -0.04 2.34 2.67 1nnvA8 ILE 60 H -0.02 -0.02 0.12 -0.55 8.25 7.79 1nnvA8 ILE 60 HA -0.02 0.17 0.42 -0.75 4.18 4.01 1nnvA8 ILE 60 HB -0.13 0.09 -0.17 -0.04 1.89 1.64 1nnvA8 ILE 60 HG12 -0.59 -0.08 0.07 -0.04 1.49 0.85 1nnvA8 ILE 60 HG13 -0.35 -0.07 -0.06 -0.04 1.21 0.69 1nnvA8 ILE 60 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 1nnvA8 ILE 60 HD13 -1.05 0.01 -0.17 -0.04 0.88 -0.36 1nnvA8 GLY 61 H -0.11 -0.19 -0.29 -0.55 8.43 7.30 1nnvA8 GLY 61 HA2 -0.07 0.02 0.06 -0.51 4.01 3.52 1nnvA8 GLY 61 HA3 -0.06 0.26 0.62 -0.51 4.01 4.32 1nnvA8 VAL 62 H -0.15 -0.02 -0.07 -0.55 8.24 7.44 1nnvA8 VAL 62 HA -0.13 0.05 0.32 -0.75 4.13 3.62 1nnvA8 VAL 62 HB -0.26 0.07 -0.18 -0.04 2.12 1.72 1nnvA8 VAL 62 HG13 -0.20 0.04 0.10 -0.04 0.97 0.87 1nnvA8 VAL 62 HG23 -0.23 0.01 -0.55 -0.04 0.95 0.15 1nnvA8 LEU 63 H -0.10 0.17 0.08 -0.55 8.37 7.97 1nnvA8 LEU 63 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 1nnvA8 LEU 63 HB2 -0.04 0.02 0.09 -0.04 1.64 1.66 1nnvA8 LEU 63 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.58 1nnvA8 LEU 63 HG -0.04 -0.03 0.05 -0.04 1.64 1.57 1nnvA8 LEU 63 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 1nnvA8 LEU 63 HD23 -0.01 0.01 0.02 -0.04 0.89 0.86 1nnvA8 ILE 64 H -0.09 0.08 0.21 -0.55 8.25 7.90 1nnvA8 ILE 64 HA -0.13 0.21 0.83 -0.75 4.18 4.34 1nnvA8 ILE 64 HB -0.06 -0.09 0.13 -0.04 1.89 1.84 1nnvA8 ILE 64 HG12 -0.35 -0.07 0.10 -0.04 1.49 1.13 1nnvA8 ILE 64 HG13 -1.15 -0.16 -0.07 -0.04 1.21 -0.21 1nnvA8 ILE 64 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.72 1nnvA8 ILE 64 HD13 -0.57 0.06 -0.37 -0.04 0.88 -0.05 1nnvA8 ASP 65 H 0.33 0.20 0.04 -0.55 8.40 8.42 1nnvA8 ASP 65 HA 0.12 0.26 0.94 -0.75 4.63 5.20 1nnvA8 ASP 65 HB2 0.22 -0.05 0.09 -0.04 2.71 2.93 1nnvA8 ASP 65 HB3 0.08 0.10 0.01 -0.04 2.70 2.85 1nnvA8 PRO 66 HA 0.15 -0.04 0.45 -0.51 4.44 4.49 1nnvA8 PRO 66 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 1nnvA8 PRO 66 HB3 0.09 0.18 0.08 -0.04 2.02 2.34 1nnvA8 PRO 66 HG2 0.05 0.05 0.05 -0.04 2.03 2.13 1nnvA8 PRO 66 HG3 0.07 0.08 0.05 -0.04 2.03 2.19 1nnvA8 PRO 66 HD2 0.08 0.13 0.23 -0.04 3.68 4.08 1nnvA8 PRO 66 HD3 0.11 0.13 0.03 -0.04 3.65 3.87 1nnvA8 GLU 67 H 0.07 0.12 0.24 -0.55 8.60 8.48 1nnvA8 GLU 67 HA -0.03 0.02 0.37 -0.75 4.29 3.90 1nnvA8 GLU 67 HB2 -0.01 0.26 -0.16 -0.04 2.09 2.13 1nnvA8 GLU 67 HB3 -0.04 0.02 0.18 -0.04 1.99 2.10 1nnvA8 GLU 67 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 1nnvA8 GLU 67 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.22 1nnvA8 GLU 68 H 0.04 0.06 -0.58 -0.55 8.60 7.57 1nnvA8 GLU 68 HA -0.10 0.19 0.89 -0.75 4.29 4.51 1nnvA8 GLU 68 HB2 -0.31 0.23 -0.01 -0.04 2.09 1.96 1nnvA8 GLU 68 HB3 -0.55 -0.10 0.12 -0.04 1.99 1.43 1nnvA8 GLU 68 HG2 -0.10 -0.04 -0.06 -0.04 2.34 2.10 1nnvA8 GLU 68 HG3 -0.06 0.17 -0.39 -0.04 2.34 2.02 1nnvA8 TYR 69 H 0.19 -0.00 0.10 -0.55 8.29 8.03 1nnvA8 TYR 69 HA 0.03 0.21 0.76 -0.75 4.56 4.81 1nnvA8 TYR 69 HB2 0.10 -0.10 -0.05 -0.04 3.06 2.96 1nnvA8 TYR 69 HB3 0.05 0.01 -0.18 -0.04 2.98 2.82 1nnvA8 TYR 69 HD2 0.09 0.01 -0.09 -0.04 7.15 7.13 1nnvA8 TYR 69 HE2 0.06 -0.05 0.02 -0.04 6.85 6.83 1nnvA8 ALA 70 H -0.12 0.78 0.28 -0.55 8.40 8.78 1nnvA8 ALA 70 HA 0.38 0.08 0.82 -0.75 4.34 4.87 1nnvA8 ALA 70 HB3 0.33 0.05 0.09 -0.04 1.41 1.83 1nnvA8 GLU 71 H 0.27 0.26 0.18 -0.55 8.60 8.76 1nnvA8 GLU 71 HA 0.20 0.40 1.03 -0.75 4.29 5.17 1nnvA8 GLU 71 HB2 0.22 -0.09 -0.22 -0.04 2.09 1.95 1nnvA8 GLU 71 HB3 0.09 0.03 -0.37 -0.04 1.99 1.70 1nnvA8 GLU 71 HG2 -0.06 -0.04 -0.44 -0.04 2.34 1.76 1nnvA8 GLU 71 HG3 0.25 -0.03 -0.19 -0.04 2.34 2.33 1nnvA8 VAL 72 H 0.18 0.93 0.38 -0.55 8.24 9.18 1nnvA8 VAL 72 HA 0.08 0.05 1.17 -0.75 4.13 4.68 1nnvA8 VAL 72 HB -0.63 -0.05 -0.14 -0.04 2.12 1.26 1nnvA8 VAL 72 HG13 -0.14 0.01 -0.05 -0.04 0.97 0.75 1nnvA8 VAL 72 HG23 -0.23 0.02 -0.12 -0.04 0.95 0.58 1nnvA8 TRP 73 H 0.15 0.33 0.26 -0.55 7.97 8.16 1nnvA8 TRP 73 HA 0.04 0.11 0.94 -0.75 4.62 4.95 1nnvA8 TRP 73 HB2 -0.03 -0.01 0.15 -0.04 3.23 3.30 1nnvA8 TRP 73 HB3 -0.05 -0.02 0.01 -0.04 3.23 3.12 1nnvA8 TRP 73 HD1 0.02 -0.08 -0.21 -0.04 7.22 6.92 1nnvA8 TRP 73 HE1 -0.13 -0.03 -0.12 -0.04 10.20 9.88 1nnvA8 TRP 73 HE3 -0.06 0.04 -0.02 -0.04 7.59 7.50 1nnvA8 TRP 73 HZ2 -0.23 -0.02 -0.07 -0.04 7.44 7.07 1nnvA8 TRP 73 HZ3 -0.07 0.08 0.00 -0.04 7.13 7.10 1nnvA8 TRP 73 HH2 -0.12 0.00 -0.04 -0.04 7.19 6.99 1nnvA8 VAL 74 H 0.06 0.68 0.32 -0.55 8.24 8.75 1nnvA8 VAL 74 HA -0.17 0.21 1.03 -0.75 4.13 4.45 1nnvA8 VAL 74 HB -0.48 -0.04 0.15 -0.04 2.12 1.71 1nnvA8 VAL 74 HG13 -1.54 0.03 -0.05 -0.04 0.97 -0.63 1nnvA8 VAL 74 HG23 -0.74 0.00 -0.39 -0.04 0.95 -0.22 1nnvA8 GLY 75 H -0.06 0.41 0.18 -0.55 8.43 8.42 1nnvA8 GLY 75 HA2 0.09 0.14 0.95 -0.51 4.01 4.68 1nnvA8 GLY 75 HA3 -0.24 -0.10 0.61 -0.51 4.01 3.76 1nnvA8 LEU 76 H -0.44 0.49 0.36 -0.55 8.37 8.24 1nnvA8 LEU 76 HA -0.01 0.19 0.88 -0.75 4.35 4.66 1nnvA8 LEU 76 HB2 0.16 -0.06 -0.18 -0.04 1.64 1.53 1nnvA8 LEU 76 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.42 1nnvA8 LEU 76 HG 0.09 0.33 0.01 -0.04 1.64 2.03 1nnvA8 LEU 76 HD13 0.47 -0.04 -0.16 -0.04 0.93 1.16 1nnvA8 LEU 76 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 1nnvA8 VAL 77 H -0.01 0.45 0.28 -0.55 8.24 8.41 1nnvA8 VAL 77 HA -0.05 0.01 0.63 -0.75 4.13 3.97 1nnvA8 VAL 77 HB -0.02 0.14 -0.04 -0.04 2.12 2.17 1nnvA8 VAL 77 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1nnvA8 VAL 77 HG23 -0.03 0.09 -0.37 -0.04 0.95 0.60 1nnvA8 ASN 78 H -0.01 0.00 0.10 -0.55 8.53 8.07 1nnvA8 ASN 78 HA 0.01 0.25 0.67 -0.75 4.76 4.94 1nnvA8 ASN 78 HB2 -0.00 -0.06 0.14 -0.04 2.88 2.92 1nnvA8 ASN 78 HB3 0.01 0.03 0.19 -0.04 2.79 2.97 1nnvA8 ASN 78 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1nnvA8 ASN 78 HD22 0.01 0.04 -0.01 -0.04 7.74 7.75 1nnvA8 GLU 79 H 0.01 0.18 0.11 -0.55 8.60 8.35 1nnvA8 GLU 79 HA 0.00 0.24 0.68 -0.75 4.29 4.46 1nnvA8 GLU 79 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1nnvA8 GLU 79 HB3 0.00 0.06 0.22 -0.04 1.99 2.23 1nnvA8 GLU 79 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1nnvA8 GLU 79 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.23 1nnvA8 GLN 80 H -0.00 -0.01 -0.66 -0.55 8.47 7.25 1nnvA8 GLN 80 HA -0.00 0.30 0.82 -0.75 4.36 4.72 1nnvA8 GLN 80 HB2 -0.00 0.07 0.07 -0.04 2.15 2.25 1nnvA8 GLN 80 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 1nnvA8 GLN 80 HG2 -0.00 -0.15 -0.04 -0.04 2.40 2.17 1nnvA8 GLN 80 HG3 -0.00 -0.10 -0.14 -0.04 2.39 2.10 1nnvA8 GLN 80 HE21 -0.00 0.08 -0.01 -0.04 6.97 6.99 1nnvA8 GLN 80 HE22 -0.01 -0.11 0.01 -0.04 7.69 7.54 1nnvA8 ASP 81 H -0.00 0.15 -0.17 -0.55 8.40 7.83 1nnvA8 ASP 81 HA -0.01 0.10 0.26 -0.75 4.63 4.23 1nnvA8 ASP 81 HB2 -0.00 0.09 -0.41 -0.04 2.71 2.35 1nnvA8 ASP 81 HB3 -0.00 0.01 0.21 -0.04 2.70 2.87 1nnvA8 GLU 82 H -0.00 -0.15 -0.32 -0.55 8.60 7.57 1nnvA8 GLU 82 HA 0.00 0.29 0.69 -0.75 4.29 4.52 1nnvA8 GLU 82 HB2 -0.00 -0.10 0.03 -0.04 2.09 1.97 1nnvA8 GLU 82 HB3 0.01 -0.17 0.16 -0.04 1.99 1.95 1nnvA8 GLU 82 HG2 -0.00 0.22 -0.34 -0.04 2.34 2.17 1nnvA8 GLU 82 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1nnvA8 MET 83 H 0.02 0.08 0.09 -0.55 8.47 8.12 1nnvA8 MET 83 HA 0.02 0.17 0.38 -0.75 4.52 4.35 1nnvA8 MET 83 HB2 0.04 0.17 -0.38 -0.04 2.15 1.94 1nnvA8 MET 83 HB3 0.08 -0.00 -0.03 -0.04 2.03 2.04 1nnvA8 MET 83 HG2 0.16 -0.03 -0.02 -0.04 2.63 2.70 1nnvA8 MET 83 HG3 0.20 -0.07 0.04 -0.04 2.56 2.70 1nnvA8 MET 83 HE3 0.06 0.03 -0.17 -0.04 2.10 1.99 1nnvA8 ASP 84 H 0.01 0.06 0.12 -0.55 8.40 8.04 1nnvA8 ASP 84 HA 0.08 0.21 0.68 -0.75 4.63 4.85 1nnvA8 ASP 84 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 1nnvA8 ASP 84 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 1nnvA8 ASP 85 H -0.05 0.05 -0.37 -0.55 8.40 7.48 1nnvA8 ASP 85 HA -0.14 0.24 0.90 -0.75 4.63 4.88 1nnvA8 ASP 85 HB2 -0.10 -0.09 0.09 -0.04 2.71 2.57 1nnvA8 ASP 85 HB3 -0.21 0.01 0.10 -0.04 2.70 2.57 1nnvA8 VAL 86 H -0.28 0.22 -0.19 -0.55 8.24 7.44 1nnvA8 VAL 86 HA -0.28 0.04 0.69 -0.75 4.13 3.82 1nnvA8 VAL 86 HB -0.39 0.06 -0.07 -0.04 2.12 1.68 1nnvA8 VAL 86 HG13 -1.00 0.02 -0.12 -0.04 0.97 -0.18 1nnvA8 VAL 86 HG23 -0.58 -0.04 -0.22 -0.04 0.95 0.07 1nnvA8 PHE 87 H -0.14 0.17 0.17 -0.55 8.34 7.99 1nnvA8 PHE 87 HA 0.01 0.08 0.75 -0.75 4.62 4.70 1nnvA8 PHE 87 HB2 -0.05 0.40 0.48 -0.04 3.15 3.95 1nnvA8 PHE 87 HB3 0.24 -0.04 0.11 -0.04 3.06 3.32 1nnvA8 PHE 87 HD2 0.10 0.08 0.02 -0.04 7.28 7.43 1nnvA8 PHE 87 HE2 0.17 0.01 -0.11 -0.04 7.38 7.41 1nnvA8 PHE 87 HZ 0.13 -0.02 -0.08 -0.04 7.32 7.31 1nnvA8 ALA 88 H -0.05 0.24 0.21 -0.55 8.40 8.26 1nnvA8 ALA 88 HA -0.25 0.23 0.69 -0.75 4.34 4.25 1nnvA8 ALA 88 HB3 -0.43 -0.01 0.04 -0.04 1.41 0.97 1nnvA8 LYS 89 H -0.42 0.32 0.32 -0.55 8.42 8.09 1nnvA8 LYS 89 HA 0.28 0.15 1.03 -0.75 4.32 5.03 1nnvA8 LYS 89 HB2 0.15 -0.04 -0.02 -0.04 1.87 1.92 1nnvA8 LYS 89 HB3 0.61 0.01 -0.04 -0.04 1.79 2.34 1nnvA8 LYS 89 HG2 -1.21 0.03 -0.23 -0.04 1.46 0.01 1nnvA8 LYS 89 HG3 -0.37 -0.01 -0.13 -0.04 1.46 0.91 1nnvA8 LYS 89 HD2 0.07 -0.03 -0.08 -0.04 1.69 1.60 1nnvA8 LYS 89 HD3 0.19 0.01 -0.10 -0.04 1.68 1.74 1nnvA8 LYS 89 HE2 -0.51 0.02 -0.14 -0.04 2.99 2.32 1nnvA8 LYS 89 HE3 -0.17 0.02 -0.11 -0.04 2.99 2.68 1nnvA8 PHE 90 H 0.47 0.53 0.25 -0.55 8.34 9.04 1nnvA8 PHE 90 HA -0.03 0.31 1.19 -0.75 4.62 5.33 1nnvA8 PHE 90 HB2 -0.03 0.08 0.16 -0.04 3.15 3.31 1nnvA8 PHE 90 HB3 -0.01 -0.01 -0.01 -0.04 3.06 2.99 1nnvA8 PHE 90 HD2 -0.05 -0.02 -0.18 -0.04 7.28 6.98 1nnvA8 PHE 90 HE2 -0.09 0.02 -0.25 -0.04 7.38 7.02 1nnvA8 PHE 90 HZ 0.24 -0.00 -0.12 -0.04 7.32 7.40 1nnvA8 LEU 91 H 0.02 0.62 0.34 -0.55 8.37 8.81 1nnvA8 LEU 91 HA 0.08 0.40 1.04 -0.75 4.35 5.11 1nnvA8 LEU 91 HB2 -0.92 -0.05 0.10 -0.04 1.64 0.73 1nnvA8 LEU 91 HB3 -0.29 -0.04 -0.12 -0.04 1.64 1.15 1nnvA8 LEU 91 HG -0.13 0.04 -0.31 -0.04 1.64 1.20 1nnvA8 LEU 91 HD13 -0.78 -0.02 -0.17 -0.04 0.93 -0.09 1nnvA8 LEU 91 HD23 0.25 0.02 -0.25 -0.04 0.89 0.87 1nnvA8 ILE 92 H 0.10 0.62 0.29 -0.55 8.25 8.71 1nnvA8 ILE 92 HA 0.18 0.26 1.10 -0.75 4.18 4.96 1nnvA8 ILE 92 HB -0.01 0.01 -0.07 -0.04 1.89 1.79 1nnvA8 ILE 92 HG12 0.06 0.09 0.17 -0.04 1.49 1.77 1nnvA8 ILE 92 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.06 1nnvA8 ILE 92 HG23 0.08 0.02 -0.05 -0.04 0.93 0.95 1nnvA8 ILE 92 HD13 0.07 0.06 -0.33 -0.04 0.88 0.63 1nnvA8 SER 93 H 0.22 0.51 0.29 -0.55 8.46 8.92 1nnvA8 SER 93 HA 0.20 0.13 0.70 -0.75 4.49 4.76 1nnvA8 SER 93 HB2 0.30 0.15 0.32 -0.04 3.95 4.68 1nnvA8 SER 93 HB3 0.13 0.04 0.24 -0.04 3.93 4.31 1nnvA8 HIS 94 H -0.03 0.40 0.24 -0.55 8.41 8.47 1nnvA8 HIS 94 HA 0.06 0.08 0.46 -0.75 4.63 4.48 1nnvA8 HIS 94 HB2 -0.04 0.07 0.06 -0.04 3.26 3.31 1nnvA8 HIS 94 HB3 0.01 0.03 0.22 -0.04 3.20 3.42 1nnvA8 HIS 94 HD2 -0.02 -0.09 -0.70 -0.04 6.97 6.12 1nnvA8 HIS 94 HE1 0.12 0.09 0.00 -0.04 7.75 7.92 1nnvA8 ARG 95 H 0.04 0.02 -0.42 -0.55 8.46 7.55 1nnvA8 ARG 95 HA 0.04 0.05 0.71 -0.75 4.34 4.39 1nnvA8 ARG 95 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 1nnvA8 ARG 95 HB3 0.03 0.06 0.04 -0.04 1.80 1.89 1nnvA8 ARG 95 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 1nnvA8 ARG 95 HG3 -0.02 0.02 0.04 -0.04 1.67 1.68 1nnvA8 ARG 95 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1nnvA8 ARG 95 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1nnvA8 GLU 96 H 0.04 0.14 0.19 -0.55 8.60 8.43 1nnvA8 GLU 96 HA 0.05 0.09 0.30 -0.75 4.29 3.98 1nnvA8 GLU 96 HB2 0.04 -0.02 0.17 -0.04 2.09 2.24 1nnvA8 GLU 96 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.95 1nnvA8 GLU 96 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 1nnvA8 GLU 96 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1nnvA8 GLU 97 H 0.03 -0.05 -0.22 -0.55 8.60 7.81 1nnvA8 GLU 97 HA 0.03 0.10 0.43 -0.75 4.29 4.10 1nnvA8 GLU 97 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1nnvA8 GLU 97 HB3 0.02 -0.06 0.06 -0.04 1.99 1.98 1nnvA8 GLU 97 HG2 0.02 -0.03 -0.24 -0.04 2.34 2.05 1nnvA8 GLU 97 HG3 0.02 0.01 -0.13 -0.04 2.34 2.20 1nnvA8 ASP 98 H 0.03 0.11 0.10 -0.55 8.40 8.09 1nnvA8 ASP 98 HA 0.03 0.01 0.38 -0.75 4.63 4.30 1nnvA8 ASP 98 HB2 0.04 0.01 -0.48 -0.04 2.71 2.24 1nnvA8 ASP 98 HB3 0.04 -0.00 0.02 -0.04 2.70 2.72 1nnvA8 ARG 99 H 0.06 0.71 0.13 -0.55 8.46 8.81 1nnvA8 ARG 99 HA 0.10 0.04 0.38 -0.75 4.34 4.11 1nnvA8 ARG 99 HB2 0.08 0.12 -0.11 -0.04 1.90 1.94 1nnvA8 ARG 99 HB3 0.08 0.15 -0.12 -0.04 1.80 1.87 1nnvA8 ARG 99 HG2 0.10 -0.04 -0.02 -0.04 1.67 1.66 1nnvA8 ARG 99 HG3 0.17 -0.04 -0.16 -0.04 1.67 1.60 1nnvA8 ARG 99 HD2 0.09 0.12 -0.02 -0.04 3.22 3.37 1nnvA8 ARG 99 HD3 0.08 -0.06 -0.06 -0.04 3.22 3.14 1nnvA8 GLU 100 H 0.14 0.08 0.19 -0.55 8.60 8.46 1nnvA8 GLU 100 HA 0.06 0.26 0.94 -0.75 4.29 4.79 1nnvA8 GLU 100 HB2 0.08 -0.08 0.07 -0.04 2.09 2.12 1nnvA8 GLU 100 HB3 -0.12 0.04 -0.01 -0.04 1.99 1.86 1nnvA8 GLU 100 HG2 0.03 -0.06 -0.33 -0.04 2.34 1.94 1nnvA8 GLU 100 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.18 1nnvA8 PHE 101 H -0.22 0.26 0.20 -0.55 8.34 8.03 1nnvA8 PHE 101 HA 0.23 0.31 1.03 -0.75 4.62 5.43 1nnvA8 PHE 101 HB2 0.12 0.02 0.06 -0.04 3.15 3.32 1nnvA8 PHE 101 HB3 0.10 -0.01 -0.15 -0.04 3.06 2.96 1nnvA8 PHE 101 HD2 0.08 0.01 -0.20 -0.04 7.28 7.12 1nnvA8 PHE 101 HE2 0.08 0.02 -0.03 -0.04 7.38 7.41 1nnvA8 PHE 101 HZ 0.07 0.02 -0.01 -0.04 7.32 7.36 1nnvA8 HIS 102 H 0.29 0.42 0.33 -0.55 8.41 8.90 1nnvA8 HIS 102 HA -0.12 0.22 0.85 -0.75 4.63 4.83 1nnvA8 HIS 102 HB2 -0.17 -0.03 -0.10 -0.04 3.26 2.92 1nnvA8 HIS 102 HB3 -0.19 0.12 -0.00 -0.04 3.20 3.09 1nnvA8 HIS 102 HD2 -0.34 -0.02 -0.21 -0.04 6.97 6.35 1nnvA8 HIS 102 HE1 -0.56 -0.00 -0.19 -0.04 7.75 6.95 1nnvA8 VAL 103 H -0.07 0.28 0.18 -0.55 8.24 8.09 1nnvA8 VAL 103 HA -0.45 0.30 0.91 -0.75 4.13 4.14 1nnvA8 VAL 103 HB -0.67 -0.02 -0.18 -0.04 2.12 1.21 1nnvA8 VAL 103 HG13 -0.26 -0.01 -0.10 -0.04 0.97 0.56 1nnvA8 VAL 103 HG23 -2.29 -0.05 -0.07 -0.04 0.95 -1.50 1nnvA8 ILE 104 H -0.52 0.31 0.31 -0.55 8.25 7.80 1nnvA8 ILE 104 HA -0.25 0.24 0.98 -0.75 4.18 4.40 1nnvA8 ILE 104 HB -0.08 0.09 -0.09 -0.04 1.89 1.77 1nnvA8 ILE 104 HG12 -0.20 -0.24 0.23 -0.04 1.49 1.24 1nnvA8 ILE 104 HG13 0.03 0.02 -0.04 -0.04 1.21 1.17 1nnvA8 ILE 104 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1nnvA8 ILE 104 HD13 0.21 0.02 -0.11 -0.04 0.88 0.95 1nnvA8 TRP 105 H 0.03 0.23 0.18 -0.55 7.97 7.86 1nnvA8 TRP 105 HA -0.00 0.24 1.07 -0.75 4.62 5.18 1nnvA8 TRP 105 HB2 -0.00 0.09 -0.07 -0.04 3.23 3.20 1nnvA8 TRP 105 HB3 0.01 -0.06 0.01 -0.04 3.23 3.15 1nnvA8 TRP 105 HD1 -0.02 0.06 -0.03 -0.04 7.22 7.20 1nnvA8 TRP 105 HE1 -0.01 0.07 -0.10 -0.04 10.20 10.12 1nnvA8 TRP 105 HE3 0.11 0.02 -0.02 -0.04 7.59 7.66 1nnvA8 TRP 105 HZ2 0.05 0.06 -0.17 -0.04 7.44 7.33 1nnvA8 TRP 105 HZ3 0.52 0.04 -0.03 -0.04 7.13 7.62 1nnvA8 TRP 105 HH2 0.35 0.05 -0.06 -0.04 7.19 7.49 1nnvA8 LYS 106 H 0.27 0.33 0.32 -0.55 8.42 8.78 1nnvA8 LYS 106 HA 0.07 0.08 0.53 -0.75 4.32 4.24 1nnvA8 LYS 106 HB2 0.16 0.22 0.28 -0.04 1.87 2.49 1nnvA8 LYS 106 HB3 0.15 -0.13 0.06 -0.04 1.79 1.83 1nnvA8 LYS 106 HG2 0.03 -0.06 0.14 -0.04 1.46 1.52 1nnvA8 LYS 106 HG3 -0.01 0.08 0.06 -0.04 1.46 1.55 1nnvA8 LYS 106 HD2 0.11 -0.09 0.02 -0.04 1.69 1.69 1nnvA8 LYS 106 HD3 0.03 -0.01 0.03 -0.04 1.68 1.70 1nnvA8 LYS 106 HE2 -0.02 0.27 0.07 -0.04 2.99 3.27 1nnvA8 LYS 106 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.88 1nnvA8 LYS 107 H 0.06 0.22 0.12 -0.55 8.42 8.26 1nnvA8 LYS 107 HA 0.05 0.14 0.60 -0.75 4.32 4.36 1nnvA8 LYS 107 HB2 0.04 0.01 0.09 -0.04 1.87 1.96 1nnvA8 LYS 107 HB3 0.06 0.16 -0.11 -0.04 1.79 1.86 1nnvA8 LYS 107 HG2 0.05 -0.08 0.07 -0.04 1.46 1.46 1nnvA8 LYS 107 HG3 0.04 -0.01 0.06 -0.04 1.46 1.50 1nnvA8 LYS 107 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1nnvA8 LYS 107 HD3 0.07 0.06 -0.04 -0.04 1.68 1.73 1nnvA8 LYS 107 HE2 0.06 -0.00 0.04 -0.04 2.99 3.05 1nnvA8 LYS 107 HE3 0.04 -0.04 0.02 -0.04 2.99 2.98