============================================================================= 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 0.840 166.390 2.447 -8.403 -99.200 -91.000 PHE 21 1.000 160.696 1.194 -3.860 -99.200 -91.000 PHE 37 1.000 159.355 4.713 -3.237 -99.200 -91.000 PHE 41 1.000 162.130 5.884 -6.851 -99.200 -91.000 PHE 49 1.000 177.232 2.495 0.514 -99.200 -91.000 TRP 56 1.040 171.178 -0.025 12.909 -99.200 -91.000 TRP6 56 1.020 169.295 -0.657 11.637 -99.200 -91.000 TYR 69 0.840 175.369 -7.172 8.808 -99.200 -91.000 TRP 73 1.040 168.296 5.050 5.965 -99.200 -91.000 TRP6 73 1.020 168.203 6.889 7.440 -99.200 -91.000 PHE 87 1.000 158.537 7.103 0.889 -99.200 -91.000 PHE 90 1.000 166.197 -0.782 0.710 -99.200 -91.000 HIS 94 0.900 180.368 -3.752 3.553 -99.200 -91.000 PHE 101 1.000 167.635 -9.546 0.454 -99.200 -91.000 HIS 102 0.900 169.597 -7.234 7.673 -99.200 -91.000 TRP 105 1.040 159.429 -3.084 3.804 -99.200 -91.000 TRP6 105 1.020 160.028 -2.316 1.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnvA6 MET 1 H 0.01 0.00 0.02 -0.55 8.47 7.95 1nnvA6 MET 1 HA 0.01 -0.11 0.22 -0.75 4.52 3.88 1nnvA6 MET 1 HB2 0.01 0.00 0.06 -0.04 2.15 2.17 1nnvA6 MET 1 HB3 0.00 -0.00 0.08 -0.04 2.03 2.07 1nnvA6 MET 1 HG2 0.00 0.01 0.12 -0.04 2.63 2.72 1nnvA6 MET 1 HG3 0.00 0.00 0.09 -0.04 2.56 2.61 1nnvA6 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1nnvA6 THR 2 H 0.01 0.06 0.09 -0.55 8.28 7.89 1nnvA6 THR 2 HA 0.01 0.23 0.62 -0.75 4.39 4.50 1nnvA6 THR 2 HB 0.01 -0.00 -0.23 -0.04 4.32 4.05 1nnvA6 THR 2 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 1nnvA6 THR 3 H 0.01 0.03 0.06 -0.55 8.28 7.83 1nnvA6 THR 3 HA 0.01 0.09 0.59 -0.75 4.39 4.33 1nnvA6 THR 3 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1nnvA6 THR 3 HG23 0.02 0.00 -0.16 -0.04 1.22 1.05 1nnvA6 GLU 4 H 0.02 0.18 0.18 -0.55 8.60 8.43 1nnvA6 GLU 4 HA 0.02 0.17 0.91 -0.75 4.29 4.63 1nnvA6 GLU 4 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 1nnvA6 GLU 4 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1nnvA6 GLU 4 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1nnvA6 GLU 4 HG3 0.02 0.07 -0.24 -0.04 2.34 2.15 1nnvA6 ILE 5 H 0.02 0.18 0.07 -0.55 8.25 7.97 1nnvA6 ILE 5 HA 0.04 -0.03 0.53 -0.75 4.18 3.97 1nnvA6 ILE 5 HB 0.03 0.01 0.10 -0.04 1.89 1.98 1nnvA6 ILE 5 HG12 0.02 0.01 0.05 -0.04 1.49 1.53 1nnvA6 ILE 5 HG13 0.03 0.01 0.01 -0.04 1.21 1.22 1nnvA6 ILE 5 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 1nnvA6 ILE 5 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1nnvA6 LYS 6 H 0.05 0.07 0.29 -0.55 8.42 8.27 1nnvA6 LYS 6 HA 0.04 0.14 0.78 -0.75 4.32 4.53 1nnvA6 LYS 6 HB2 0.04 -0.04 0.07 -0.04 1.87 1.89 1nnvA6 LYS 6 HB3 0.03 0.00 0.05 -0.04 1.79 1.83 1nnvA6 LYS 6 HG2 0.03 -0.15 -0.01 -0.04 1.46 1.28 1nnvA6 LYS 6 HG3 0.06 0.39 -0.11 -0.04 1.46 1.76 1nnvA6 LYS 6 HD2 0.01 0.07 -0.34 -0.04 1.69 1.40 1nnvA6 LYS 6 HD3 0.02 -0.01 -0.27 -0.04 1.68 1.38 1nnvA6 LYS 6 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.87 1nnvA6 LYS 6 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 1nnvA6 LYS 7 H 0.07 0.13 0.12 -0.55 8.42 8.18 1nnvA6 LYS 7 HA 0.33 0.19 1.01 -0.75 4.32 5.10 1nnvA6 LYS 7 HB2 0.18 0.04 0.06 -0.04 1.87 2.11 1nnvA6 LYS 7 HB3 0.09 0.01 -0.08 -0.04 1.79 1.77 1nnvA6 LYS 7 HG2 0.09 0.09 -0.04 -0.04 1.46 1.55 1nnvA6 LYS 7 HG3 0.06 -0.02 0.02 -0.04 1.46 1.49 1nnvA6 LYS 7 HD2 0.05 -0.05 0.23 -0.04 1.69 1.88 1nnvA6 LYS 7 HD3 0.04 -0.02 0.07 -0.04 1.68 1.72 1nnvA6 LYS 7 HE2 0.04 0.02 0.03 -0.04 2.99 3.03 1nnvA6 LYS 7 HE3 0.05 -0.03 0.04 -0.04 2.99 3.01 1nnvA6 LEU 8 H 0.11 0.16 0.09 -0.55 8.37 8.18 1nnvA6 LEU 8 HA -0.04 0.02 0.36 -0.75 4.35 3.94 1nnvA6 LEU 8 HB2 -0.39 0.05 0.09 -0.04 1.64 1.35 1nnvA6 LEU 8 HB3 -0.15 0.03 -0.07 -0.04 1.64 1.40 1nnvA6 LEU 8 HG -0.09 0.05 -0.03 -0.04 1.64 1.53 1nnvA6 LEU 8 HD13 -0.13 0.03 -0.05 -0.04 0.93 0.74 1nnvA6 LEU 8 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.72 1nnvA6 ASP 9 H -0.10 0.05 0.17 -0.55 8.40 7.97 1nnvA6 ASP 9 HA -0.09 0.31 0.80 -0.75 4.63 4.90 1nnvA6 ASP 9 HB2 -0.09 0.02 0.15 -0.04 2.71 2.75 1nnvA6 ASP 9 HB3 -0.13 -0.23 0.04 -0.04 2.70 2.34 1nnvA6 PRO 10 HA -2.00 0.15 0.42 -0.51 4.44 2.50 1nnvA6 PRO 10 HB2 -0.17 0.06 0.06 -0.04 2.28 2.19 1nnvA6 PRO 10 HB3 -0.10 0.13 0.14 -0.04 2.02 2.15 1nnvA6 PRO 10 HG2 -0.12 -0.09 0.18 -0.04 2.03 1.96 1nnvA6 PRO 10 HG3 -0.05 0.13 0.13 -0.04 2.03 2.20 1nnvA6 PRO 10 HD2 -0.12 0.09 0.27 -0.04 3.68 3.88 1nnvA6 PRO 10 HD3 -0.09 0.26 0.21 -0.04 3.65 3.99 1nnvA6 ASP 11 H -0.20 0.20 0.03 -0.55 8.40 7.87 1nnvA6 ASP 11 HA -0.13 0.12 0.40 -0.75 4.63 4.26 1nnvA6 ASP 11 HB2 -0.10 0.01 0.12 -0.04 2.71 2.71 1nnvA6 ASP 11 HB3 -0.09 0.04 -0.06 -0.04 2.70 2.54 1nnvA6 THR 12 H -0.20 -0.00 -0.55 -0.55 8.28 6.98 1nnvA6 THR 12 HA -0.09 0.11 0.38 -0.75 4.39 4.03 1nnvA6 THR 12 HB -0.15 0.07 0.11 -0.04 4.32 4.32 1nnvA6 THR 12 HG23 -0.07 0.02 -0.02 -0.04 1.22 1.11 1nnvA6 ALA 13 H -0.31 0.55 -0.12 -0.55 8.40 7.97 1nnvA6 ALA 13 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1nnvA6 ALA 13 HB3 -0.05 0.05 0.02 -0.04 1.41 1.39 1nnvA6 ILE 14 H -0.14 0.56 -0.08 -0.55 8.25 8.03 1nnvA6 ILE 14 HA 0.06 -0.02 0.24 -0.75 4.18 3.71 1nnvA6 ILE 14 HB -0.06 0.07 0.09 -0.04 1.89 1.95 1nnvA6 ILE 14 HG12 0.12 0.08 -0.07 -0.04 1.49 1.58 1nnvA6 ILE 14 HG13 0.02 0.09 0.09 -0.04 1.21 1.36 1nnvA6 ILE 14 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1nnvA6 ILE 14 HD13 0.01 -0.06 -0.05 -0.04 0.88 0.74 1nnvA6 ASP 15 H -0.06 0.33 -0.62 -0.55 8.40 7.51 1nnvA6 ASP 15 HA -0.01 0.04 0.44 -0.75 4.63 4.35 1nnvA6 ASP 15 HB2 -0.06 0.18 0.15 -0.04 2.71 2.94 1nnvA6 ASP 15 HB3 -0.03 0.04 0.00 -0.04 2.70 2.67 1nnvA6 ILE 16 H -0.02 0.39 -0.14 -0.55 8.25 7.93 1nnvA6 ILE 16 HA -0.02 0.05 0.44 -0.75 4.18 3.90 1nnvA6 ILE 16 HB -0.01 0.00 0.19 -0.04 1.89 2.03 1nnvA6 ILE 16 HG12 -0.05 -0.03 -0.00 -0.04 1.49 1.36 1nnvA6 ILE 16 HG13 -0.04 0.13 0.12 -0.04 1.21 1.38 1nnvA6 ILE 16 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 1nnvA6 ILE 16 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.59 1nnvA6 ALA 17 H -0.01 0.59 0.01 -0.55 8.40 8.44 1nnvA6 ALA 17 HA -0.10 -0.01 0.25 -0.75 4.34 3.73 1nnvA6 ALA 17 HB3 -0.42 0.02 -0.10 -0.04 1.41 0.87 1nnvA6 TYR 18 H 0.08 0.39 -0.60 -0.55 8.29 7.60 1nnvA6 TYR 18 HA 0.05 -0.03 0.34 -0.75 4.56 4.16 1nnvA6 TYR 18 HB2 0.02 0.27 0.16 -0.04 3.06 3.47 1nnvA6 TYR 18 HB3 0.00 0.13 0.11 -0.04 2.98 3.18 1nnvA6 TYR 18 HD2 0.12 -0.01 -0.05 -0.04 7.15 7.16 1nnvA6 TYR 18 HE2 0.15 -0.01 -0.04 -0.04 6.85 6.91 1nnvA6 ASP 19 H 0.10 0.50 -0.12 -0.55 8.40 8.33 1nnvA6 ASP 19 HA -0.04 0.02 0.40 -0.75 4.63 4.26 1nnvA6 ASP 19 HB2 0.04 0.17 0.20 -0.04 2.71 3.08 1nnvA6 ASP 19 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 1nnvA6 ILE 20 H 0.02 0.47 -0.38 -0.55 8.25 7.81 1nnvA6 ILE 20 HA 0.09 0.03 0.40 -0.75 4.18 3.95 1nnvA6 ILE 20 HB 0.28 0.15 0.13 -0.04 1.89 2.41 1nnvA6 ILE 20 HG12 -0.17 -0.02 -0.08 -0.04 1.49 1.17 1nnvA6 ILE 20 HG13 -0.03 0.27 -0.19 -0.04 1.21 1.23 1nnvA6 ILE 20 HG23 0.49 -0.03 -0.14 -0.04 0.93 1.21 1nnvA6 ILE 20 HD13 0.12 -0.04 -0.23 -0.04 0.88 0.68 1nnvA6 PHE 21 H 0.20 0.65 -0.07 -0.55 8.34 8.57 1nnvA6 PHE 21 HA 0.46 -0.07 0.43 -0.75 4.62 4.69 1nnvA6 PHE 21 HB2 0.29 -0.08 0.04 -0.04 3.15 3.37 1nnvA6 PHE 21 HB3 -0.13 0.16 0.16 -0.04 3.06 3.21 1nnvA6 PHE 21 HD2 -0.14 -0.06 -0.00 -0.04 7.28 7.03 1nnvA6 PHE 21 HE2 -1.32 -0.02 -0.08 -0.04 7.38 5.91 1nnvA6 PHE 21 HZ -2.05 0.04 -0.09 -0.04 7.32 5.18 1nnvA6 LEU 22 H -0.33 0.47 -0.09 -0.55 8.37 7.88 1nnvA6 LEU 22 HA -0.85 0.01 0.30 -0.75 4.35 3.06 1nnvA6 LEU 22 HB2 -0.27 0.06 0.08 -0.04 1.64 1.46 1nnvA6 LEU 22 HB3 -0.27 -0.02 0.01 -0.04 1.64 1.32 1nnvA6 LEU 22 HG -0.40 -0.02 0.01 -0.04 1.64 1.19 1nnvA6 LEU 22 HD13 -1.04 0.03 -0.02 -0.04 0.93 -0.14 1nnvA6 LEU 22 HD23 -0.54 -0.02 -0.08 -0.04 0.89 0.21 1nnvA6 GLU 23 H -0.05 0.13 -0.73 -0.55 8.60 7.42 1nnvA6 GLU 23 HA -0.06 0.15 0.87 -0.75 4.29 4.49 1nnvA6 GLU 23 HB2 0.01 -0.08 0.02 -0.04 2.09 2.00 1nnvA6 GLU 23 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.92 1nnvA6 GLU 23 HG2 0.01 -0.10 -0.05 -0.04 2.34 2.16 1nnvA6 GLU 23 HG3 0.08 0.06 0.33 -0.04 2.34 2.77 1nnvA6 MET 24 H 0.18 0.73 0.22 -0.55 8.47 9.05 1nnvA6 MET 24 HA 0.16 0.00 0.50 -0.75 4.52 4.43 1nnvA6 MET 24 HB2 0.50 0.22 0.20 -0.04 2.15 3.03 1nnvA6 MET 24 HB3 0.62 -0.11 -0.03 -0.04 2.03 2.47 1nnvA6 MET 24 HG2 0.30 0.01 0.05 -0.04 2.63 2.95 1nnvA6 MET 24 HG3 0.38 -0.01 0.07 -0.04 2.56 2.96 1nnvA6 MET 24 HE3 0.40 -0.00 -0.01 -0.04 2.10 2.45 1nnvA6 ALA 25 H 0.39 0.21 0.11 -0.55 8.40 8.57 1nnvA6 ALA 25 HA -0.79 -0.19 0.33 -0.75 4.34 2.94 1nnvA6 ALA 25 HB3 0.16 0.04 0.07 -0.04 1.41 1.64 1nnvA6 GLY 26 H -0.34 -0.08 0.09 -0.55 8.43 7.56 1nnvA6 GLY 26 HA2 -0.13 0.05 0.34 -0.51 4.01 3.76 1nnvA6 GLY 26 HA3 -0.14 0.30 0.71 -0.51 4.01 4.38 1nnvA6 GLU 27 H -0.27 0.17 0.03 -0.55 8.60 7.99 1nnvA6 GLU 27 HA -0.15 0.20 0.65 -0.75 4.29 4.23 1nnvA6 GLU 27 HB2 -0.11 0.02 -0.01 -0.04 2.09 1.94 1nnvA6 GLU 27 HB3 -0.10 -0.00 0.18 -0.04 1.99 2.02 1nnvA6 GLU 27 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.25 1nnvA6 GLU 27 HG3 -0.09 0.13 -0.60 -0.04 2.34 1.73 1nnvA6 ASN 28 H -0.50 -0.12 0.11 -0.55 8.53 7.47 1nnvA6 ASN 28 HA -0.30 0.25 0.87 -0.75 4.76 4.82 1nnvA6 ASN 28 HB2 -2.20 -0.09 0.08 -0.04 2.88 0.63 1nnvA6 ASN 28 HB3 -1.11 0.03 0.02 -0.04 2.79 1.69 1nnvA6 ASN 28 HD21 -0.66 -0.29 0.03 -0.04 7.03 6.07 1nnvA6 ASN 28 HD22 -0.24 0.28 -0.09 -0.04 7.74 7.64 1nnvA6 LEU 29 H -0.61 -0.10 0.10 -0.55 8.37 7.21 1nnvA6 LEU 29 HA 0.05 0.25 0.73 -0.75 4.35 4.62 1nnvA6 LEU 29 HB2 0.11 -0.05 0.12 -0.04 1.64 1.77 1nnvA6 LEU 29 HB3 -0.04 0.00 0.03 -0.04 1.64 1.59 1nnvA6 LEU 29 HG 0.27 0.01 0.25 -0.04 1.64 2.14 1nnvA6 LEU 29 HD13 0.31 0.04 0.07 -0.04 0.93 1.30 1nnvA6 LEU 29 HD23 0.08 0.02 0.02 -0.04 0.89 0.97 1nnvA6 ASP 30 H 0.04 0.37 0.24 -0.55 8.40 8.50 1nnvA6 ASP 30 HA -0.02 0.15 0.34 -0.75 4.63 4.35 1nnvA6 ASP 30 HB2 0.04 0.10 0.17 -0.04 2.71 2.98 1nnvA6 ASP 30 HB3 0.02 -0.24 0.03 -0.04 2.70 2.47 1nnvA6 PRO 31 HA -0.03 0.12 0.39 -0.51 4.44 4.41 1nnvA6 PRO 31 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 1nnvA6 PRO 31 HB3 -0.02 0.09 0.14 -0.04 2.02 2.18 1nnvA6 PRO 31 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1nnvA6 PRO 31 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 1nnvA6 PRO 31 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1nnvA6 PRO 31 HD3 -0.03 0.21 0.16 -0.04 3.65 3.96 1nnvA6 ALA 32 H 0.00 0.08 -0.64 -0.55 8.40 7.30 1nnvA6 ALA 32 HA 0.01 0.08 0.35 -0.75 4.34 4.02 1nnvA6 ALA 32 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1nnvA6 ASP 33 H -0.06 0.36 -0.17 -0.55 8.40 7.98 1nnvA6 ASP 33 HA -0.53 0.07 0.49 -0.75 4.63 3.90 1nnvA6 ASP 33 HB2 -1.15 0.02 0.06 -0.04 2.71 1.60 1nnvA6 ASP 33 HB3 -0.39 -0.03 0.07 -0.04 2.70 2.31 1nnvA6 ILE 34 H -0.04 0.19 -0.38 -0.55 8.25 7.47 1nnvA6 ILE 34 HA 0.04 0.06 0.32 -0.75 4.18 3.85 1nnvA6 ILE 34 HB -0.02 0.09 0.17 -0.04 1.89 2.10 1nnvA6 ILE 34 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1nnvA6 ILE 34 HG13 -0.05 0.09 -0.07 -0.04 1.21 1.14 1nnvA6 ILE 34 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1nnvA6 ILE 34 HD13 -0.06 0.03 -0.02 -0.04 0.88 0.78 1nnvA6 LEU 35 H -0.01 0.48 -0.11 -0.55 8.37 8.18 1nnvA6 LEU 35 HA 0.02 0.07 0.50 -0.75 4.35 4.19 1nnvA6 LEU 35 HB2 0.01 -0.01 0.08 -0.04 1.64 1.67 1nnvA6 LEU 35 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 1nnvA6 LEU 35 HG 0.02 -0.01 -0.35 -0.04 1.64 1.27 1nnvA6 LEU 35 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1nnvA6 LEU 35 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 1nnvA6 LEU 36 H -0.03 0.37 -0.14 -0.55 8.37 8.03 1nnvA6 LEU 36 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 1nnvA6 LEU 36 HB2 -0.07 0.27 0.26 -0.04 1.64 2.05 1nnvA6 LEU 36 HB3 -0.20 0.04 0.08 -0.04 1.64 1.53 1nnvA6 LEU 36 HG 0.04 0.02 -0.02 -0.04 1.64 1.64 1nnvA6 LEU 36 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 1nnvA6 LEU 36 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.95 1nnvA6 PHE 37 H -0.11 0.45 0.01 -0.55 8.34 8.14 1nnvA6 PHE 37 HA 0.02 0.11 0.35 -0.75 4.62 4.34 1nnvA6 PHE 37 HB2 -0.09 0.28 0.11 -0.04 3.15 3.42 1nnvA6 PHE 37 HB3 -0.02 -0.05 -0.08 -0.04 3.06 2.87 1nnvA6 PHE 37 HD2 -0.76 0.01 -0.00 -0.04 7.28 6.48 1nnvA6 PHE 37 HE2 -0.88 -0.06 -0.00 -0.04 7.38 6.40 1nnvA6 PHE 37 HZ -0.46 -0.07 -0.08 -0.04 7.32 6.68 1nnvA6 ASN 38 H 0.12 0.13 -1.04 -0.55 8.53 7.19 1nnvA6 ASN 38 HA 0.11 0.01 0.42 -0.75 4.76 4.55 1nnvA6 ASN 38 HB2 0.06 0.19 0.26 -0.04 2.88 3.34 1nnvA6 ASN 38 HB3 0.05 -0.11 0.14 -0.04 2.79 2.83 1nnvA6 ASN 38 HD21 0.06 0.08 -0.01 -0.04 7.03 7.13 1nnvA6 ASN 38 HD22 0.01 -0.09 -0.01 -0.04 7.74 7.61 1nnvA6 LEU 39 H 0.06 0.36 0.17 -0.55 8.37 8.41 1nnvA6 LEU 39 HA 0.07 0.01 0.43 -0.75 4.35 4.10 1nnvA6 LEU 39 HB2 0.05 -0.05 0.12 -0.04 1.64 1.71 1nnvA6 LEU 39 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 1nnvA6 LEU 39 HG 0.03 -0.09 0.00 -0.04 1.64 1.55 1nnvA6 LEU 39 HD13 0.03 0.00 0.10 -0.04 0.93 1.03 1nnvA6 LEU 39 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 1nnvA6 GLN 40 H 0.12 0.59 -0.72 -0.55 8.47 7.92 1nnvA6 GLN 40 HA 0.12 -0.10 0.66 -0.75 4.36 4.29 1nnvA6 GLN 40 HB2 0.09 -0.10 -0.05 -0.04 2.15 2.05 1nnvA6 GLN 40 HB3 0.07 0.03 -0.19 -0.04 2.02 1.89 1nnvA6 GLN 40 HG2 0.06 0.14 0.08 -0.04 2.40 2.63 1nnvA6 GLN 40 HG3 0.06 -0.04 -0.08 -0.04 2.39 2.30 1nnvA6 GLN 40 HE21 0.06 0.03 -0.08 -0.04 6.97 6.94 1nnvA6 GLN 40 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.61 1nnvA6 PHE 41 H 0.20 -0.12 0.07 -0.55 8.34 7.94 1nnvA6 PHE 41 HA 0.16 0.12 0.29 -0.75 4.62 4.43 1nnvA6 PHE 41 HB2 0.38 0.24 0.04 -0.04 3.15 3.77 1nnvA6 PHE 41 HB3 0.24 0.02 -0.02 -0.04 3.06 3.25 1nnvA6 PHE 41 HD2 0.28 0.07 0.01 -0.04 7.28 7.59 1nnvA6 PHE 41 HE2 0.25 -0.05 -0.00 -0.04 7.38 7.54 1nnvA6 PHE 41 HZ 0.48 -0.06 -0.03 -0.04 7.32 7.67 1nnvA6 GLU 42 H 0.14 0.14 0.13 -0.55 8.60 8.47 1nnvA6 GLU 42 HA -0.15 0.13 0.42 -0.75 4.29 3.93 1nnvA6 GLU 42 HB2 0.04 0.09 0.15 -0.04 2.09 2.32 1nnvA6 GLU 42 HB3 0.03 -0.12 0.20 -0.04 1.99 2.06 1nnvA6 GLU 42 HG2 -0.01 0.00 -0.12 -0.04 2.34 2.17 1nnvA6 GLU 42 HG3 -0.03 0.03 0.02 -0.04 2.34 2.31 1nnvA6 GLU 43 H 0.03 0.06 0.03 -0.55 8.60 8.18 1nnvA6 GLU 43 HA 0.00 0.13 0.47 -0.75 4.29 4.13 1nnvA6 GLU 43 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1nnvA6 GLU 43 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 1nnvA6 GLU 43 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 1nnvA6 GLU 43 HG3 0.01 0.05 0.09 -0.04 2.34 2.44 1nnvA6 ARG 44 H 0.07 -0.08 -0.40 -0.55 8.46 7.49 1nnvA6 ARG 44 HA 0.06 0.30 0.56 -0.75 4.34 4.50 1nnvA6 ARG 44 HB2 0.13 -0.05 -0.11 -0.04 1.90 1.82 1nnvA6 ARG 44 HB3 0.09 0.08 0.07 -0.04 1.80 2.00 1nnvA6 ARG 44 HG2 0.06 -0.15 -0.17 -0.04 1.67 1.37 1nnvA6 ARG 44 HG3 0.06 -0.02 -0.07 -0.04 1.67 1.60 1nnvA6 ARG 44 HD2 0.04 0.25 0.01 -0.04 3.22 3.47 1nnvA6 ARG 44 HD3 0.04 0.07 -0.20 -0.04 3.22 3.09 1nnvA6 GLY 45 H -0.00 0.23 -0.87 -0.55 8.43 7.24 1nnvA6 GLY 45 HA2 0.24 0.00 0.80 -0.51 4.01 4.54 1nnvA6 GLY 45 HA3 -0.26 0.12 0.37 -0.51 4.01 3.73 1nnvA6 GLY 46 H 0.27 0.19 0.05 -0.55 8.43 8.40 1nnvA6 GLY 46 HA2 0.08 0.16 0.67 -0.51 4.01 4.41 1nnvA6 GLY 46 HA3 0.10 -0.02 0.28 -0.51 4.01 3.86 1nnvA6 VAL 47 H 0.12 0.23 0.02 -0.55 8.24 8.06 1nnvA6 VAL 47 HA 0.21 0.23 0.93 -0.75 4.13 4.75 1nnvA6 VAL 47 HB 0.12 -0.00 0.18 -0.04 2.12 2.38 1nnvA6 VAL 47 HG13 0.12 0.02 -0.15 -0.04 0.97 0.91 1nnvA6 VAL 47 HG23 0.41 -0.00 -0.05 -0.04 0.95 1.27 1nnvA6 GLU 48 H 0.18 0.35 0.23 -0.55 8.60 8.82 1nnvA6 GLU 48 HA 0.11 0.08 0.58 -0.75 4.29 4.31 1nnvA6 GLU 48 HB2 0.11 0.01 -0.00 -0.04 2.09 2.16 1nnvA6 GLU 48 HB3 0.12 -0.05 0.05 -0.04 1.99 2.07 1nnvA6 GLU 48 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1nnvA6 GLU 48 HG3 0.03 0.10 -0.21 -0.04 2.34 2.22 1nnvA6 PHE 49 H 0.19 0.15 0.18 -0.55 8.34 8.30 1nnvA6 PHE 49 HA 0.02 0.08 0.86 -0.75 4.62 4.82 1nnvA6 PHE 49 HB2 0.01 0.01 0.12 -0.04 3.15 3.24 1nnvA6 PHE 49 HB3 0.00 -0.05 0.22 -0.04 3.06 3.19 1nnvA6 PHE 49 HD2 0.01 -0.08 -0.00 -0.04 7.28 7.17 1nnvA6 PHE 49 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.23 1nnvA6 PHE 49 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.22 1nnvA6 VAL 50 H -0.36 0.50 0.40 -0.55 8.24 8.23 1nnvA6 VAL 50 HA -0.33 0.17 0.86 -0.75 4.13 4.07 1nnvA6 VAL 50 HB -0.40 0.00 -0.01 -0.04 2.12 1.67 1nnvA6 VAL 50 HG13 -0.46 -0.00 -0.01 -0.04 0.97 0.46 1nnvA6 VAL 50 HG23 -0.49 0.00 -0.38 -0.04 0.95 0.04 1nnvA6 GLU 51 H -0.27 0.20 0.19 -0.55 8.60 8.17 1nnvA6 GLU 51 HA -0.18 0.06 1.00 -0.75 4.29 4.42 1nnvA6 GLU 51 HB2 -0.12 -0.05 0.04 -0.04 2.09 1.92 1nnvA6 GLU 51 HB3 -0.05 0.14 0.05 -0.04 1.99 2.08 1nnvA6 GLU 51 HG2 -0.05 0.04 0.14 -0.04 2.34 2.43 1nnvA6 GLU 51 HG3 -0.12 -0.00 -0.17 -0.04 2.34 2.00 1nnvA6 THR 52 H 0.04 0.33 0.21 -0.55 8.28 8.32 1nnvA6 THR 52 HA 0.21 -0.06 0.26 -0.75 4.39 4.05 1nnvA6 THR 52 HB 0.07 0.22 0.22 -0.04 4.32 4.79 1nnvA6 THR 52 HG23 0.02 -0.01 -0.40 -0.04 1.22 0.78 1nnvA6 ALA 53 H 0.31 -0.03 0.08 -0.55 8.40 8.21 1nnvA6 ALA 53 HA 0.07 0.30 0.79 -0.75 4.34 4.74 1nnvA6 ALA 53 HB3 0.26 0.01 0.09 -0.04 1.41 1.73 1nnvA6 ASP 54 H 0.12 0.17 0.06 -0.55 8.40 8.20 1nnvA6 ASP 54 HA 0.02 0.19 0.67 -0.75 4.63 4.76 1nnvA6 ASP 54 HB2 0.05 -0.03 0.12 -0.04 2.71 2.80 1nnvA6 ASP 54 HB3 0.03 0.06 0.22 -0.04 2.70 2.97 1nnvA6 ASP 55 H 0.08 0.03 -0.84 -0.55 8.40 7.12 1nnvA6 ASP 55 HA -0.17 -0.03 0.40 -0.75 4.63 4.08 1nnvA6 ASP 55 HB2 -0.03 0.26 0.51 -0.04 2.71 3.40 1nnvA6 ASP 55 HB3 -0.11 -0.17 0.12 -0.04 2.70 2.49 1nnvA6 TRP 56 H -0.35 0.10 0.01 -0.55 7.97 7.18 1nnvA6 TRP 56 HA 0.00 0.32 0.72 -0.75 4.62 4.91 1nnvA6 TRP 56 HB2 0.03 -0.04 0.22 -0.04 3.23 3.40 1nnvA6 TRP 56 HB3 0.02 0.07 0.02 -0.04 3.23 3.30 1nnvA6 TRP 56 HD1 0.00 -0.12 0.01 -0.04 7.22 7.07 1nnvA6 TRP 56 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 1nnvA6 TRP 56 HE3 0.05 -0.18 0.14 -0.04 7.59 7.57 1nnvA6 TRP 56 HZ2 0.08 0.04 -0.12 -0.04 7.44 7.40 1nnvA6 TRP 56 HZ3 0.06 0.00 -0.05 -0.04 7.13 7.11 1nnvA6 TRP 56 HH2 0.08 0.05 -0.11 -0.04 7.19 7.16 1nnvA6 GLU 57 H -0.06 0.29 -0.65 -0.55 8.60 7.63 1nnvA6 GLU 57 HA -0.15 -0.00 0.25 -0.75 4.29 3.64 1nnvA6 GLU 57 HB2 -0.09 0.41 -0.15 -0.04 2.09 2.22 1nnvA6 GLU 57 HB3 -0.16 -0.10 -0.07 -0.04 1.99 1.62 1nnvA6 GLU 57 HG2 -0.07 -0.05 -0.02 -0.04 2.34 2.17 1nnvA6 GLU 57 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.25 1nnvA6 GLU 58 H 0.17 0.56 0.19 -0.55 8.60 8.97 1nnvA6 GLU 58 HA 0.05 0.27 0.85 -0.75 4.29 4.71 1nnvA6 GLU 58 HB2 0.15 -0.05 -0.09 -0.04 2.09 2.06 1nnvA6 GLU 58 HB3 0.09 0.03 -0.08 -0.04 1.99 1.99 1nnvA6 GLU 58 HG2 0.06 0.09 -0.30 -0.04 2.34 2.14 1nnvA6 GLU 58 HG3 0.07 -0.01 -0.10 -0.04 2.34 2.26 1nnvA6 GLU 59 H 0.28 0.10 0.25 -0.55 8.60 8.68 1nnvA6 GLU 59 HA 0.11 0.25 0.74 -0.75 4.29 4.64 1nnvA6 GLU 59 HB2 0.15 0.06 0.05 -0.04 2.09 2.31 1nnvA6 GLU 59 HB3 0.16 0.02 0.07 -0.04 1.99 2.20 1nnvA6 GLU 59 HG2 0.70 -0.17 0.22 -0.04 2.34 3.06 1nnvA6 GLU 59 HG3 0.51 0.04 -0.08 -0.04 2.34 2.77 1nnvA6 ILE 60 H 0.20 -0.03 0.11 -0.55 8.25 7.99 1nnvA6 ILE 60 HA 0.09 0.26 0.70 -0.75 4.18 4.47 1nnvA6 ILE 60 HB 0.02 -0.01 -0.06 -0.04 1.89 1.81 1nnvA6 ILE 60 HG12 -0.10 -0.05 0.06 -0.04 1.49 1.36 1nnvA6 ILE 60 HG13 -0.24 0.05 -0.14 -0.04 1.21 0.85 1nnvA6 ILE 60 HG23 0.26 0.02 -0.13 -0.04 0.93 1.04 1nnvA6 ILE 60 HD13 -0.94 -0.00 -0.19 -0.04 0.88 -0.28 1nnvA6 GLY 61 H 0.01 -0.14 -0.31 -0.55 8.43 7.44 1nnvA6 GLY 61 HA2 -0.02 0.14 0.03 -0.51 4.01 3.65 1nnvA6 GLY 61 HA3 -0.03 0.20 0.45 -0.51 4.01 4.12 1nnvA6 VAL 62 H -0.12 0.24 -0.72 -0.55 8.24 7.10 1nnvA6 VAL 62 HA -0.12 0.09 0.33 -0.75 4.13 3.68 1nnvA6 VAL 62 HB -0.22 0.07 -0.09 -0.04 2.12 1.84 1nnvA6 VAL 62 HG13 -0.22 0.02 -0.02 -0.04 0.97 0.71 1nnvA6 VAL 62 HG23 -0.47 0.01 -0.17 -0.04 0.95 0.28 1nnvA6 LEU 63 H -0.12 0.12 0.10 -0.55 8.37 7.93 1nnvA6 LEU 63 HA -0.19 0.08 0.50 -0.75 4.35 3.98 1nnvA6 LEU 63 HB2 -0.12 -0.00 0.12 -0.04 1.64 1.59 1nnvA6 LEU 63 HB3 -0.20 -0.02 -0.09 -0.04 1.64 1.30 1nnvA6 LEU 63 HG -0.08 0.02 -0.00 -0.04 1.64 1.53 1nnvA6 LEU 63 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 1nnvA6 LEU 63 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.79 1nnvA6 ILE 64 H -0.31 0.15 0.03 -0.55 8.25 7.56 1nnvA6 ILE 64 HA -0.83 0.23 0.80 -0.75 4.18 3.62 1nnvA6 ILE 64 HB -0.34 -0.12 0.15 -0.04 1.89 1.54 1nnvA6 ILE 64 HG12 -0.47 -0.01 -0.04 -0.04 1.49 0.93 1nnvA6 ILE 64 HG13 -1.43 -0.19 -0.11 -0.04 1.21 -0.56 1nnvA6 ILE 64 HG23 -0.30 0.04 -0.13 -0.04 0.93 0.50 1nnvA6 ILE 64 HD13 -0.58 0.01 -0.60 -0.04 0.88 -0.33 1nnvA6 ASP 65 H -1.23 0.23 -0.11 -0.55 8.40 6.74 1nnvA6 ASP 65 HA -0.19 0.19 0.51 -0.75 4.63 4.38 1nnvA6 ASP 65 HB2 -0.26 0.01 0.06 -0.04 2.71 2.48 1nnvA6 ASP 65 HB3 -0.06 -0.04 -0.05 -0.04 2.70 2.51 1nnvA6 PRO 66 HA 0.00 0.05 0.30 -0.51 4.44 4.27 1nnvA6 PRO 66 HB2 -0.03 -0.04 0.11 -0.04 2.28 2.28 1nnvA6 PRO 66 HB3 -0.01 0.17 0.04 -0.04 2.02 2.18 1nnvA6 PRO 66 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.04 1nnvA6 PRO 66 HG3 -0.02 0.10 0.12 -0.04 2.03 2.19 1nnvA6 PRO 66 HD2 -0.08 0.01 0.27 -0.04 3.68 3.84 1nnvA6 PRO 66 HD3 -0.07 0.32 0.30 -0.04 3.65 4.16 1nnvA6 GLU 67 H -0.04 0.14 -0.02 -0.55 8.60 8.13 1nnvA6 GLU 67 HA -0.13 0.16 0.48 -0.75 4.29 4.05 1nnvA6 GLU 67 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.04 1nnvA6 GLU 67 HB3 -0.06 0.05 0.14 -0.04 1.99 2.07 1nnvA6 GLU 67 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.25 1nnvA6 GLU 67 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 1nnvA6 GLU 68 H 0.00 0.22 -0.88 -0.55 8.60 7.40 1nnvA6 GLU 68 HA 0.02 0.25 0.95 -0.75 4.29 4.76 1nnvA6 GLU 68 HB2 0.16 -0.04 -0.02 -0.04 2.09 2.16 1nnvA6 GLU 68 HB3 0.23 -0.07 0.10 -0.04 1.99 2.21 1nnvA6 GLU 68 HG2 0.06 0.03 -0.06 -0.04 2.34 2.33 1nnvA6 GLU 68 HG3 0.01 -0.01 -0.54 -0.04 2.34 1.76 1nnvA6 TYR 69 H 0.20 0.45 0.15 -0.55 8.29 8.53 1nnvA6 TYR 69 HA 0.26 0.15 0.86 -0.75 4.56 5.07 1nnvA6 TYR 69 HB2 0.04 0.09 -0.06 -0.04 3.06 3.09 1nnvA6 TYR 69 HB3 0.06 -0.03 -0.12 -0.04 2.98 2.86 1nnvA6 TYR 69 HD2 0.04 -0.09 -0.48 -0.04 7.15 6.58 1nnvA6 TYR 69 HE2 0.12 0.01 -0.05 -0.04 6.85 6.90 1nnvA6 ALA 70 H 0.17 0.23 0.15 -0.55 8.40 8.40 1nnvA6 ALA 70 HA 0.24 0.15 0.99 -0.75 4.34 4.97 1nnvA6 ALA 70 HB3 0.15 0.06 0.02 -0.04 1.41 1.60 1nnvA6 GLU 71 H -0.15 0.31 -0.01 -0.55 8.60 8.20 1nnvA6 GLU 71 HA 0.11 0.44 1.08 -0.75 4.29 5.17 1nnvA6 GLU 71 HB2 0.12 -0.04 -0.35 -0.04 2.09 1.78 1nnvA6 GLU 71 HB3 -0.15 -0.06 -0.44 -0.04 1.99 1.30 1nnvA6 GLU 71 HG2 -0.26 -0.01 -0.41 -0.04 2.34 1.61 1nnvA6 GLU 71 HG3 0.09 -0.01 -0.11 -0.04 2.34 2.27 1nnvA6 VAL 72 H 0.22 0.47 0.35 -0.55 8.24 8.72 1nnvA6 VAL 72 HA 0.07 0.14 0.97 -0.75 4.13 4.55 1nnvA6 VAL 72 HB 0.21 -0.00 -0.05 -0.04 2.12 2.23 1nnvA6 VAL 72 HG13 0.00 0.01 -0.29 -0.04 0.97 0.65 1nnvA6 VAL 72 HG23 0.28 0.03 -0.23 -0.04 0.95 0.99 1nnvA6 TRP 73 H 0.27 0.64 0.27 -0.55 7.97 8.60 1nnvA6 TRP 73 HA 0.17 0.27 1.17 -0.75 4.62 5.48 1nnvA6 TRP 73 HB2 0.03 0.01 0.09 -0.04 3.23 3.32 1nnvA6 TRP 73 HB3 0.04 -0.04 -0.05 -0.04 3.23 3.14 1nnvA6 TRP 73 HD1 0.08 0.17 -0.02 -0.04 7.22 7.40 1nnvA6 TRP 73 HE1 -0.13 -0.04 -0.09 -0.04 10.20 9.90 1nnvA6 TRP 73 HE3 -0.03 -0.02 -0.12 -0.04 7.59 7.37 1nnvA6 TRP 73 HZ2 -0.25 -0.02 -0.08 -0.04 7.44 7.05 1nnvA6 TRP 73 HZ3 -0.07 0.05 -0.09 -0.04 7.13 6.97 1nnvA6 TRP 73 HH2 -0.13 0.02 -0.06 -0.04 7.19 6.97 1nnvA6 VAL 74 H 0.30 0.52 0.23 -0.55 8.24 8.74 1nnvA6 VAL 74 HA 0.26 0.18 1.03 -0.75 4.13 4.85 1nnvA6 VAL 74 HB 0.31 -0.04 0.10 -0.04 2.12 2.45 1nnvA6 VAL 74 HG13 0.26 0.03 -0.08 -0.04 0.97 1.15 1nnvA6 VAL 74 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.57 1nnvA6 GLY 75 H 0.22 0.27 0.12 -0.55 8.43 8.49 1nnvA6 GLY 75 HA2 0.03 0.05 0.98 -0.51 4.01 4.56 1nnvA6 GLY 75 HA3 -0.11 0.22 0.64 -0.51 4.01 4.24 1nnvA6 LEU 76 H -0.11 0.30 0.17 -0.55 8.37 8.19 1nnvA6 LEU 76 HA 0.14 0.43 0.88 -0.75 4.35 5.05 1nnvA6 LEU 76 HB2 -0.11 -0.11 -0.12 -0.04 1.64 1.26 1nnvA6 LEU 76 HB3 -0.04 -0.06 0.24 -0.04 1.64 1.75 1nnvA6 LEU 76 HG 0.08 -0.00 0.04 -0.04 1.64 1.71 1nnvA6 LEU 76 HD13 0.16 0.16 0.05 -0.04 0.93 1.26 1nnvA6 LEU 76 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1nnvA6 VAL 77 H 0.10 0.08 0.07 -0.55 8.24 7.93 1nnvA6 VAL 77 HA 0.03 -0.08 0.47 -0.75 4.13 3.80 1nnvA6 VAL 77 HB 0.05 -0.21 0.26 -0.04 2.12 2.18 1nnvA6 VAL 77 HG13 0.09 -0.05 0.14 -0.04 0.97 1.11 1nnvA6 VAL 77 HG23 0.07 0.03 -0.31 -0.04 0.95 0.70 1nnvA6 ASN 78 H 0.02 0.03 0.12 -0.55 8.53 8.16 1nnvA6 ASN 78 HA 0.02 0.27 0.62 -0.75 4.76 4.91 1nnvA6 ASN 78 HB2 0.01 -0.04 0.18 -0.04 2.88 2.98 1nnvA6 ASN 78 HB3 0.01 0.07 0.05 -0.04 2.79 2.87 1nnvA6 ASN 78 HD21 0.01 0.16 -0.24 -0.04 7.03 6.92 1nnvA6 ASN 78 HD22 0.01 0.09 -0.04 -0.04 7.74 7.75 1nnvA6 GLU 79 H 0.01 0.10 0.12 -0.55 8.60 8.29 1nnvA6 GLU 79 HA 0.01 0.34 0.89 -0.75 4.29 4.78 1nnvA6 GLU 79 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1nnvA6 GLU 79 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 1nnvA6 GLU 79 HG2 0.01 0.10 0.11 -0.04 2.34 2.52 1nnvA6 GLU 79 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 1nnvA6 GLN 80 H 0.01 -0.04 -0.08 -0.55 8.47 7.82 1nnvA6 GLN 80 HA 0.01 0.29 0.88 -0.75 4.36 4.79 1nnvA6 GLN 80 HB2 0.01 0.06 0.15 -0.04 2.15 2.33 1nnvA6 GLN 80 HB3 0.01 -0.00 -0.05 -0.04 2.02 1.93 1nnvA6 GLN 80 HG2 0.01 -0.13 -0.03 -0.04 2.40 2.20 1nnvA6 GLN 80 HG3 0.01 0.09 -0.16 -0.04 2.39 2.29 1nnvA6 GLN 80 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1nnvA6 GLN 80 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1nnvA6 ASP 81 H 0.02 0.15 -0.41 -0.55 8.40 7.61 1nnvA6 ASP 81 HA 0.03 0.02 0.27 -0.75 4.63 4.20 1nnvA6 ASP 81 HB2 0.01 -0.01 -0.37 -0.04 2.71 2.30 1nnvA6 ASP 81 HB3 0.02 0.07 0.25 -0.04 2.70 3.00 1nnvA6 GLU 82 H 0.03 0.18 0.09 -0.55 8.60 8.36 1nnvA6 GLU 82 HA 0.03 0.20 0.55 -0.75 4.29 4.31 1nnvA6 GLU 82 HB2 0.02 -0.13 -0.34 -0.04 2.09 1.60 1nnvA6 GLU 82 HB3 0.02 -0.04 -0.13 -0.04 1.99 1.80 1nnvA6 GLU 82 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1nnvA6 GLU 82 HG3 0.01 0.31 0.06 -0.04 2.34 2.68 1nnvA6 MET 83 H 0.04 0.27 0.02 -0.55 8.47 8.26 1nnvA6 MET 83 HA 0.04 0.08 0.80 -0.75 4.52 4.69 1nnvA6 MET 83 HB2 0.10 0.05 -0.21 -0.04 2.15 2.05 1nnvA6 MET 83 HB3 0.13 0.04 0.07 -0.04 2.03 2.23 1nnvA6 MET 83 HG2 0.28 0.02 -0.10 -0.04 2.63 2.79 1nnvA6 MET 83 HG3 0.17 -0.01 -0.35 -0.04 2.56 2.33 1nnvA6 MET 83 HE3 0.19 -0.04 0.07 -0.04 2.10 2.27 1nnvA6 ASP 84 H -0.01 0.11 0.05 -0.55 8.40 8.00 1nnvA6 ASP 84 HA 0.02 0.25 0.90 -0.75 4.63 5.04 1nnvA6 ASP 84 HB2 -0.02 0.04 0.05 -0.04 2.71 2.75 1nnvA6 ASP 84 HB3 -0.00 -0.00 -0.08 -0.04 2.70 2.58 1nnvA6 ASP 85 H -0.08 -0.03 0.02 -0.55 8.40 7.76 1nnvA6 ASP 85 HA -0.21 0.22 0.92 -0.75 4.63 4.81 1nnvA6 ASP 85 HB2 -0.18 -0.00 0.07 -0.04 2.71 2.56 1nnvA6 ASP 85 HB3 -0.38 0.03 -0.04 -0.04 2.70 2.27 1nnvA6 VAL 86 H -0.35 0.25 0.02 -0.55 8.24 7.62 1nnvA6 VAL 86 HA -0.27 0.07 0.78 -0.75 4.13 3.96 1nnvA6 VAL 86 HB -0.48 -0.02 -0.14 -0.04 2.12 1.44 1nnvA6 VAL 86 HG13 -1.04 0.01 -0.07 -0.04 0.97 -0.17 1nnvA6 VAL 86 HG23 -0.83 -0.04 -0.17 -0.04 0.95 -0.13 1nnvA6 PHE 87 H -0.07 0.50 0.38 -0.55 8.34 8.60 1nnvA6 PHE 87 HA -0.08 0.07 0.74 -0.75 4.62 4.60 1nnvA6 PHE 87 HB2 0.04 0.31 0.30 -0.04 3.15 3.76 1nnvA6 PHE 87 HB3 0.11 -0.08 0.09 -0.04 3.06 3.14 1nnvA6 PHE 87 HD2 -0.20 0.04 0.03 -0.04 7.28 7.11 1nnvA6 PHE 87 HE2 -0.34 0.05 -0.14 -0.04 7.38 6.91 1nnvA6 PHE 87 HZ -0.23 0.03 -0.09 -0.04 7.32 6.99 1nnvA6 ALA 88 H -0.00 0.26 0.28 -0.55 8.40 8.39 1nnvA6 ALA 88 HA -0.23 0.24 0.66 -0.75 4.34 4.26 1nnvA6 ALA 88 HB3 -0.45 -0.03 0.04 -0.04 1.41 0.93 1nnvA6 LYS 89 H -0.39 0.32 0.37 -0.55 8.42 8.16 1nnvA6 LYS 89 HA 0.48 0.31 1.13 -0.75 4.32 5.48 1nnvA6 LYS 89 HB2 0.25 -0.04 0.01 -0.04 1.87 2.05 1nnvA6 LYS 89 HB3 0.72 0.02 0.07 -0.04 1.79 2.57 1nnvA6 LYS 89 HG2 -0.59 0.05 -0.27 -0.04 1.46 0.61 1nnvA6 LYS 89 HG3 -0.20 -0.03 -0.16 -0.04 1.46 1.03 1nnvA6 LYS 89 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.59 1nnvA6 LYS 89 HD3 0.20 0.01 -0.09 -0.04 1.68 1.76 1nnvA6 LYS 89 HE2 -0.19 0.03 -0.14 -0.04 2.99 2.65 1nnvA6 LYS 89 HE3 -0.16 -0.02 -0.08 -0.04 2.99 2.69 1nnvA6 PHE 90 H 0.55 0.75 0.44 -0.55 8.34 9.53 1nnvA6 PHE 90 HA 0.02 0.24 1.12 -0.75 4.62 5.25 1nnvA6 PHE 90 HB2 0.11 -0.06 0.05 -0.04 3.15 3.21 1nnvA6 PHE 90 HB3 0.07 0.03 -0.06 -0.04 3.06 3.07 1nnvA6 PHE 90 HD2 0.09 0.08 -0.19 -0.04 7.28 7.22 1nnvA6 PHE 90 HE2 0.02 -0.03 -0.22 -0.04 7.38 7.11 1nnvA6 PHE 90 HZ -0.06 0.00 -0.10 -0.04 7.32 7.13 1nnvA6 LEU 91 H -0.03 0.40 0.28 -0.55 8.37 8.48 1nnvA6 LEU 91 HA 0.04 0.54 1.12 -0.75 4.35 5.30 1nnvA6 LEU 91 HB2 -1.05 0.02 0.17 -0.04 1.64 0.74 1nnvA6 LEU 91 HB3 -0.33 -0.03 -0.01 -0.04 1.64 1.23 1nnvA6 LEU 91 HG 0.09 -0.00 -0.22 -0.04 1.64 1.46 1nnvA6 LEU 91 HD13 -0.17 -0.03 -0.14 -0.04 0.93 0.55 1nnvA6 LEU 91 HD23 0.27 0.03 -0.15 -0.04 0.89 1.00 1nnvA6 ILE 92 H -0.01 0.31 0.25 -0.55 8.25 8.25 1nnvA6 ILE 92 HA -0.03 0.30 0.94 -0.75 4.18 4.63 1nnvA6 ILE 92 HB -0.03 0.08 0.02 -0.04 1.89 1.91 1nnvA6 ILE 92 HG12 0.12 -0.00 -0.81 -0.04 1.49 0.76 1nnvA6 ILE 92 HG13 0.08 0.03 -0.18 -0.04 1.21 1.10 1nnvA6 ILE 92 HG23 0.06 0.02 -0.04 -0.04 0.93 0.92 1nnvA6 ILE 92 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 1nnvA6 SER 93 H -0.21 0.41 0.28 -0.55 8.46 8.40 1nnvA6 SER 93 HA -0.26 0.20 0.61 -0.75 4.49 4.28 1nnvA6 SER 93 HB2 -0.06 -0.08 0.25 -0.04 3.95 4.01 1nnvA6 SER 93 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.06 1nnvA6 HIS 94 H 0.24 0.66 0.39 -0.55 8.41 9.16 1nnvA6 HIS 94 HA 0.03 0.09 0.66 -0.75 4.63 4.66 1nnvA6 HIS 94 HB2 0.07 -0.01 0.21 -0.04 3.26 3.50 1nnvA6 HIS 94 HB3 0.05 0.21 0.38 -0.04 3.20 3.80 1nnvA6 HIS 94 HD2 0.10 0.01 -0.85 -0.04 6.97 6.19 1nnvA6 HIS 94 HE1 0.17 0.04 -0.07 -0.04 7.75 7.84 1nnvA6 ARG 95 H 0.05 0.01 -0.63 -0.55 8.46 7.35 1nnvA6 ARG 95 HA 0.06 0.08 0.74 -0.75 4.34 4.46 1nnvA6 ARG 95 HB2 0.04 -0.06 0.05 -0.04 1.90 1.89 1nnvA6 ARG 95 HB3 0.03 0.18 -0.12 -0.04 1.80 1.86 1nnvA6 ARG 95 HG2 0.04 -0.04 0.08 -0.04 1.67 1.71 1nnvA6 ARG 95 HG3 0.06 -0.01 0.01 -0.04 1.67 1.69 1nnvA6 ARG 95 HD2 0.05 0.12 0.05 -0.04 3.22 3.39 1nnvA6 ARG 95 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 1nnvA6 GLU 96 H 0.03 0.05 0.12 -0.55 8.60 8.25 1nnvA6 GLU 96 HA 0.01 0.21 0.71 -0.75 4.29 4.47 1nnvA6 GLU 96 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 1nnvA6 GLU 96 HB3 0.02 -0.08 0.17 -0.04 1.99 2.06 1nnvA6 GLU 96 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 1nnvA6 GLU 96 HG3 0.01 0.01 -0.16 -0.04 2.34 2.15 1nnvA6 GLU 97 H 0.02 0.02 0.11 -0.55 8.60 8.21 1nnvA6 GLU 97 HA 0.02 0.08 0.63 -0.75 4.29 4.26 1nnvA6 GLU 97 HB2 0.02 -0.05 0.17 -0.04 2.09 2.19 1nnvA6 GLU 97 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 1nnvA6 GLU 97 HG2 0.01 0.02 0.04 -0.04 2.34 2.38 1nnvA6 GLU 97 HG3 0.01 -0.01 0.00 -0.04 2.34 2.31 1nnvA6 ASP 98 H 0.02 0.13 0.10 -0.55 8.40 8.11 1nnvA6 ASP 98 HA 0.03 -0.02 0.39 -0.75 4.63 4.28 1nnvA6 ASP 98 HB2 0.02 -0.07 -0.34 -0.04 2.71 2.27 1nnvA6 ASP 98 HB3 0.03 0.06 0.18 -0.04 2.70 2.93 1nnvA6 ARG 99 H 0.05 0.17 0.09 -0.55 8.46 8.22 1nnvA6 ARG 99 HA 0.03 0.13 0.83 -0.75 4.34 4.58 1nnvA6 ARG 99 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 1nnvA6 ARG 99 HB3 0.02 0.17 -0.28 -0.04 1.80 1.66 1nnvA6 ARG 99 HG2 0.02 0.09 -0.10 -0.04 1.67 1.64 1nnvA6 ARG 99 HG3 0.06 -0.10 0.09 -0.04 1.67 1.68 1nnvA6 ARG 99 HD2 0.07 -0.03 -0.23 -0.04 3.22 2.99 1nnvA6 ARG 99 HD3 -0.01 0.06 -0.09 -0.04 3.22 3.14 1nnvA6 GLU 100 H 0.02 0.12 0.18 -0.55 8.60 8.37 1nnvA6 GLU 100 HA 0.11 0.21 0.93 -0.75 4.29 4.78 1nnvA6 GLU 100 HB2 0.00 -0.06 0.09 -0.04 2.09 2.09 1nnvA6 GLU 100 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 1nnvA6 GLU 100 HG2 0.03 -0.05 -0.17 -0.04 2.34 2.10 1nnvA6 GLU 100 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 1nnvA6 PHE 101 H -0.02 0.26 0.22 -0.55 8.34 8.25 1nnvA6 PHE 101 HA 0.04 0.34 1.02 -0.75 4.62 5.26 1nnvA6 PHE 101 HB2 0.06 0.04 0.09 -0.04 3.15 3.29 1nnvA6 PHE 101 HB3 0.03 -0.02 -0.14 -0.04 3.06 2.90 1nnvA6 PHE 101 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.20 1nnvA6 PHE 101 HE2 0.08 0.01 0.00 -0.04 7.38 7.44 1nnvA6 PHE 101 HZ 0.07 0.03 0.01 -0.04 7.32 7.39 1nnvA6 HIS 102 H -0.10 0.44 0.30 -0.55 8.41 8.49 1nnvA6 HIS 102 HA -0.17 0.16 0.84 -0.75 4.63 4.71 1nnvA6 HIS 102 HB2 -0.06 0.02 -0.07 -0.04 3.26 3.11 1nnvA6 HIS 102 HB3 -0.11 0.09 0.00 -0.04 3.20 3.14 1nnvA6 HIS 102 HD2 -0.09 -0.02 -0.13 -0.04 6.97 6.69 1nnvA6 HIS 102 HE1 0.03 0.01 -0.16 -0.04 7.75 7.58 1nnvA6 VAL 103 H -0.08 0.23 0.19 -0.55 8.24 8.03 1nnvA6 VAL 103 HA -0.44 0.40 1.22 -0.75 4.13 4.56 1nnvA6 VAL 103 HB -0.65 -0.06 -0.03 -0.04 2.12 1.34 1nnvA6 VAL 103 HG13 -0.38 -0.01 -0.04 -0.04 0.97 0.51 1nnvA6 VAL 103 HG23 -2.03 -0.01 -0.09 -0.04 0.95 -1.22 1nnvA6 ILE 104 H -0.46 0.34 0.34 -0.55 8.25 7.93 1nnvA6 ILE 104 HA -0.22 0.20 0.96 -0.75 4.18 4.37 1nnvA6 ILE 104 HB -0.05 0.10 -0.07 -0.04 1.89 1.82 1nnvA6 ILE 104 HG12 -0.16 -0.23 0.25 -0.04 1.49 1.31 1nnvA6 ILE 104 HG13 0.03 0.02 -0.03 -0.04 1.21 1.18 1nnvA6 ILE 104 HG23 0.10 0.00 -0.11 -0.04 0.93 0.88 1nnvA6 ILE 104 HD13 0.24 0.05 -0.06 -0.04 0.88 1.06 1nnvA6 TRP 105 H 0.05 0.20 0.19 -0.55 7.97 7.86 1nnvA6 TRP 105 HA -0.03 0.23 1.01 -0.75 4.62 5.07 1nnvA6 TRP 105 HB2 -0.01 0.10 -0.05 -0.04 3.23 3.23 1nnvA6 TRP 105 HB3 -0.01 -0.04 -0.03 -0.04 3.23 3.12 1nnvA6 TRP 105 HD1 -0.01 0.05 0.01 -0.04 7.22 7.24 1nnvA6 TRP 105 HE1 -0.00 0.06 -0.06 -0.04 10.20 10.16 1nnvA6 TRP 105 HE3 -0.03 0.05 -0.01 -0.04 7.59 7.56 1nnvA6 TRP 105 HZ2 0.07 0.04 -0.13 -0.04 7.44 7.37 1nnvA6 TRP 105 HZ3 -0.03 0.04 -0.03 -0.04 7.13 7.07 1nnvA6 TRP 105 HH2 0.25 0.01 0.04 -0.04 7.19 7.45 1nnvA6 LYS 106 H 0.24 0.30 0.32 -0.55 8.42 8.73 1nnvA6 LYS 106 HA 0.05 0.08 0.64 -0.75 4.32 4.34 1nnvA6 LYS 106 HB2 0.03 0.16 0.16 -0.04 1.87 2.17 1nnvA6 LYS 106 HB3 0.15 -0.05 0.17 -0.04 1.79 2.01 1nnvA6 LYS 106 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1nnvA6 LYS 106 HG3 -0.02 -0.02 0.11 -0.04 1.46 1.49 1nnvA6 LYS 106 HD2 -0.09 0.01 0.04 -0.04 1.69 1.61 1nnvA6 LYS 106 HD3 -0.02 0.08 0.07 -0.04 1.68 1.77 1nnvA6 LYS 106 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 1nnvA6 LYS 106 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1nnvA6 LYS 107 H 0.04 0.11 0.12 -0.55 8.42 8.13 1nnvA6 LYS 107 HA 0.05 0.09 0.57 -0.75 4.32 4.28 1nnvA6 LYS 107 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1nnvA6 LYS 107 HB3 0.05 0.15 -0.11 -0.04 1.79 1.84 1nnvA6 LYS 107 HG2 0.04 -0.07 0.07 -0.04 1.46 1.45 1nnvA6 LYS 107 HG3 0.03 0.00 0.04 -0.04 1.46 1.50 1nnvA6 LYS 107 HD2 0.07 0.08 -0.11 -0.04 1.69 1.69 1nnvA6 LYS 107 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 1nnvA6 LYS 107 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1nnvA6 LYS 107 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97