============================================================================= 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 0.840 167.102 1.785 -9.049 -99.200 -91.000 PHE 21 1.000 162.325 1.883 -3.471 -99.200 -91.000 PHE 37 1.000 159.015 3.841 -5.436 -99.200 -91.000 PHE 41 1.000 162.842 6.212 -6.860 -99.200 -91.000 PHE 49 1.000 176.653 0.831 0.630 -99.200 -91.000 TRP 56 1.040 171.597 -1.463 11.930 -99.200 -91.000 TRP6 56 1.020 169.570 -1.357 10.724 -99.200 -91.000 TYR 69 0.840 175.712 -7.885 8.541 -99.200 -91.000 TRP 73 1.040 168.900 4.357 5.783 -99.200 -91.000 TRP6 73 1.020 168.626 6.218 7.203 -99.200 -91.000 PHE 87 1.000 159.064 7.109 0.156 -99.200 -91.000 PHE 90 1.000 165.944 -1.862 0.320 -99.200 -91.000 HIS 94 0.900 179.475 -4.358 3.237 -99.200 -91.000 PHE 101 1.000 167.130 -10.110 0.351 -99.200 -91.000 HIS 102 0.900 168.604 -7.745 7.964 -99.200 -91.000 TRP 105 1.040 159.655 -2.766 3.017 -99.200 -91.000 TRP6 105 1.020 160.276 -1.662 1.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnvA1 MET 1 H -0.00 0.00 0.01 -0.55 8.47 7.93 1nnvA1 MET 1 HA -0.00 -0.10 0.17 -0.75 4.52 3.83 1nnvA1 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 1nnvA1 MET 1 HB3 -0.00 -0.00 0.12 -0.04 2.03 2.11 1nnvA1 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 1nnvA1 MET 1 HG3 -0.00 0.06 -0.12 -0.04 2.56 2.45 1nnvA1 MET 1 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1nnvA1 THR 2 H -0.01 0.06 0.10 -0.55 8.28 7.88 1nnvA1 THR 2 HA -0.00 0.25 0.92 -0.75 4.39 4.80 1nnvA1 THR 2 HB -0.01 -0.04 0.04 -0.04 4.32 4.28 1nnvA1 THR 2 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1nnvA1 THR 3 H -0.01 -0.06 0.00 -0.55 8.28 7.67 1nnvA1 THR 3 HA -0.01 0.26 0.82 -0.75 4.39 4.71 1nnvA1 THR 3 HB -0.01 0.06 -0.10 -0.04 4.32 4.23 1nnvA1 THR 3 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.04 1nnvA1 GLU 4 H -0.01 0.07 0.14 -0.55 8.60 8.26 1nnvA1 GLU 4 HA -0.00 0.24 0.93 -0.75 4.29 4.71 1nnvA1 GLU 4 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 1nnvA1 GLU 4 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 1nnvA1 GLU 4 HG2 -0.00 -0.03 -0.19 -0.04 2.34 2.07 1nnvA1 GLU 4 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 1nnvA1 ILE 5 H -0.01 0.03 0.17 -0.55 8.25 7.89 1nnvA1 ILE 5 HA -0.01 0.17 0.94 -0.75 4.18 4.53 1nnvA1 ILE 5 HB -0.02 0.00 0.10 -0.04 1.89 1.92 1nnvA1 ILE 5 HG12 -0.01 0.07 -0.04 -0.04 1.49 1.47 1nnvA1 ILE 5 HG13 -0.01 -0.18 -0.05 -0.04 1.21 0.93 1nnvA1 ILE 5 HG23 -0.03 0.04 -0.03 -0.04 0.93 0.86 1nnvA1 ILE 5 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1nnvA1 LYS 6 H -0.01 0.21 0.12 -0.55 8.42 8.17 1nnvA1 LYS 6 HA -0.03 0.13 0.93 -0.75 4.32 4.59 1nnvA1 LYS 6 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 1nnvA1 LYS 6 HB3 0.00 0.14 -0.08 -0.04 1.79 1.81 1nnvA1 LYS 6 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1nnvA1 LYS 6 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1nnvA1 LYS 6 HD2 -0.01 0.25 -0.04 -0.04 1.69 1.86 1nnvA1 LYS 6 HD3 -0.02 -0.10 0.03 -0.04 1.68 1.56 1nnvA1 LYS 6 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nnvA1 LYS 6 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1nnvA1 LYS 7 H -0.06 0.08 0.08 -0.55 8.42 7.96 1nnvA1 LYS 7 HA -0.20 0.15 0.59 -0.75 4.32 4.10 1nnvA1 LYS 7 HB2 -0.31 -0.03 0.11 -0.04 1.87 1.60 1nnvA1 LYS 7 HB3 -0.28 0.03 0.00 -0.04 1.79 1.50 1nnvA1 LYS 7 HG2 -0.08 0.01 -0.01 -0.04 1.46 1.33 1nnvA1 LYS 7 HG3 -0.05 -0.05 -0.18 -0.04 1.46 1.14 1nnvA1 LYS 7 HD2 -0.04 0.15 -0.27 -0.04 1.69 1.49 1nnvA1 LYS 7 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.55 1nnvA1 LYS 7 HE2 -0.04 -0.05 -0.11 -0.04 2.99 2.76 1nnvA1 LYS 7 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1nnvA1 LEU 8 H 0.24 0.14 0.11 -0.55 8.37 8.32 1nnvA1 LEU 8 HA 0.04 0.19 0.90 -0.75 4.35 4.73 1nnvA1 LEU 8 HB2 0.24 -0.02 0.05 -0.04 1.64 1.88 1nnvA1 LEU 8 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1nnvA1 LEU 8 HG 0.08 0.16 -0.12 -0.04 1.64 1.71 1nnvA1 LEU 8 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1nnvA1 LEU 8 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1nnvA1 ASP 9 H -0.04 0.15 0.13 -0.55 8.40 8.08 1nnvA1 ASP 9 HA -0.09 0.19 0.43 -0.75 4.63 4.41 1nnvA1 ASP 9 HB2 -0.05 0.06 0.17 -0.04 2.71 2.85 1nnvA1 ASP 9 HB3 -0.08 -0.25 0.03 -0.04 2.70 2.36 1nnvA1 PRO 10 HA -0.44 0.15 0.41 -0.51 4.44 4.05 1nnvA1 PRO 10 HB2 -0.09 -0.02 0.13 -0.04 2.28 2.26 1nnvA1 PRO 10 HB3 -0.11 0.10 0.13 -0.04 2.02 2.11 1nnvA1 PRO 10 HG2 -0.06 0.07 0.13 -0.04 2.03 2.12 1nnvA1 PRO 10 HG3 -0.09 0.11 0.14 -0.04 2.03 2.15 1nnvA1 PRO 10 HD2 -0.08 0.07 0.24 -0.04 3.68 3.86 1nnvA1 PRO 10 HD3 -0.10 0.20 0.25 -0.04 3.65 3.97 1nnvA1 ASP 11 H -0.10 0.15 -0.05 -0.55 8.40 7.85 1nnvA1 ASP 11 HA -0.07 0.15 0.47 -0.75 4.63 4.42 1nnvA1 ASP 11 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.66 1nnvA1 ASP 11 HB3 -0.05 0.06 -0.05 -0.04 2.70 2.62 1nnvA1 THR 12 H -0.09 -0.02 -0.41 -0.55 8.28 7.21 1nnvA1 THR 12 HA -0.04 0.10 0.40 -0.75 4.39 4.10 1nnvA1 THR 12 HB -0.06 0.01 0.11 -0.04 4.32 4.33 1nnvA1 THR 12 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1nnvA1 ALA 13 H -0.17 0.82 -0.10 -0.55 8.40 8.40 1nnvA1 ALA 13 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1nnvA1 ALA 13 HB3 -0.24 0.06 -0.04 -0.04 1.41 1.15 1nnvA1 ILE 14 H -0.11 0.45 -0.22 -0.55 8.25 7.82 1nnvA1 ILE 14 HA 0.10 0.01 0.33 -0.75 4.18 3.87 1nnvA1 ILE 14 HB -0.02 0.03 0.13 -0.04 1.89 1.99 1nnvA1 ILE 14 HG12 0.15 -0.00 0.04 -0.04 1.49 1.63 1nnvA1 ILE 14 HG13 -0.04 0.09 0.16 -0.04 1.21 1.38 1nnvA1 ILE 14 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.87 1nnvA1 ILE 14 HD13 0.02 -0.04 0.00 -0.04 0.88 0.82 1nnvA1 ASP 15 H -0.02 0.43 -0.37 -0.55 8.40 7.90 1nnvA1 ASP 15 HA 0.01 0.01 0.38 -0.75 4.63 4.27 1nnvA1 ASP 15 HB2 -0.03 0.17 0.18 -0.04 2.71 2.98 1nnvA1 ASP 15 HB3 -0.01 0.07 0.19 -0.04 2.70 2.90 1nnvA1 ILE 16 H 0.00 0.55 -0.09 -0.55 8.25 8.16 1nnvA1 ILE 16 HA 0.00 0.02 0.38 -0.75 4.18 3.83 1nnvA1 ILE 16 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1nnvA1 ILE 16 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.41 1nnvA1 ILE 16 HG13 -0.01 -0.02 0.09 -0.04 1.21 1.24 1nnvA1 ILE 16 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1nnvA1 ILE 16 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.69 1nnvA1 ALA 17 H 0.00 0.61 -0.11 -0.55 8.40 8.36 1nnvA1 ALA 17 HA -0.19 -0.01 0.31 -0.75 4.34 3.70 1nnvA1 ALA 17 HB3 -0.18 0.01 -0.01 -0.04 1.41 1.19 1nnvA1 TYR 18 H 0.11 0.67 -0.31 -0.55 8.29 8.22 1nnvA1 TYR 18 HA 0.06 -0.02 0.37 -0.75 4.56 4.22 1nnvA1 TYR 18 HB2 0.05 0.10 0.12 -0.04 3.06 3.28 1nnvA1 TYR 18 HB3 0.04 0.15 0.18 -0.04 2.98 3.31 1nnvA1 TYR 18 HD2 0.12 0.01 -0.12 -0.04 7.15 7.12 1nnvA1 TYR 18 HE2 0.21 -0.00 -0.05 -0.04 6.85 6.96 1nnvA1 ASP 19 H 0.16 0.54 -0.14 -0.55 8.40 8.42 1nnvA1 ASP 19 HA 0.10 0.03 0.43 -0.75 4.63 4.44 1nnvA1 ASP 19 HB2 0.10 0.11 0.16 -0.04 2.71 3.04 1nnvA1 ASP 19 HB3 0.04 0.04 0.00 -0.04 2.70 2.74 1nnvA1 ILE 20 H -0.01 0.41 -0.38 -0.55 8.25 7.72 1nnvA1 ILE 20 HA 0.10 0.03 0.48 -0.75 4.18 4.03 1nnvA1 ILE 20 HB -0.08 0.15 0.09 -0.04 1.89 2.01 1nnvA1 ILE 20 HG12 -0.15 -0.04 -0.04 -0.04 1.49 1.21 1nnvA1 ILE 20 HG13 -0.05 0.20 0.02 -0.04 1.21 1.34 1nnvA1 ILE 20 HG23 0.45 -0.03 -0.05 -0.04 0.93 1.25 1nnvA1 ILE 20 HD13 -0.12 -0.04 -0.31 -0.04 0.88 0.37 1nnvA1 PHE 21 H 0.04 0.51 -0.24 -0.55 8.34 8.10 1nnvA1 PHE 21 HA 0.47 -0.02 0.51 -0.75 4.62 4.82 1nnvA1 PHE 21 HB2 -0.20 -0.05 0.05 -0.04 3.15 2.91 1nnvA1 PHE 21 HB3 -0.24 0.19 0.15 -0.04 3.06 3.12 1nnvA1 PHE 21 HD2 0.10 -0.03 0.02 -0.04 7.28 7.33 1nnvA1 PHE 21 HE2 -0.72 -0.01 -0.01 -0.04 7.38 6.60 1nnvA1 PHE 21 HZ -2.00 0.03 0.00 -0.04 7.32 5.31 1nnvA1 LEU 22 H -0.05 0.28 -0.27 -0.55 8.37 7.78 1nnvA1 LEU 22 HA -0.28 0.12 0.52 -0.75 4.35 3.95 1nnvA1 LEU 22 HB2 -0.11 0.07 0.16 -0.04 1.64 1.72 1nnvA1 LEU 22 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 1nnvA1 LEU 22 HG -0.05 -0.00 0.03 -0.04 1.64 1.57 1nnvA1 LEU 22 HD13 -0.17 -0.00 -0.05 -0.04 0.93 0.67 1nnvA1 LEU 22 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.88 1nnvA1 GLU 23 H 0.03 0.26 -0.18 -0.55 8.60 8.17 1nnvA1 GLU 23 HA -0.00 0.15 0.66 -0.75 4.29 4.34 1nnvA1 GLU 23 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1nnvA1 GLU 23 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 1nnvA1 GLU 23 HG2 0.09 0.09 0.28 -0.04 2.34 2.75 1nnvA1 GLU 23 HG3 0.12 0.01 -0.10 -0.04 2.34 2.33 1nnvA1 MET 24 H 0.18 0.41 -0.08 -0.55 8.47 8.43 1nnvA1 MET 24 HA 0.13 0.03 0.49 -0.75 4.52 4.42 1nnvA1 MET 24 HB2 0.66 0.23 0.19 -0.04 2.15 3.20 1nnvA1 MET 24 HB3 0.64 -0.12 -0.06 -0.04 2.03 2.45 1nnvA1 MET 24 HG2 0.31 -0.04 0.00 -0.04 2.63 2.87 1nnvA1 MET 24 HG3 0.38 0.06 0.12 -0.04 2.56 3.07 1nnvA1 MET 24 HE3 0.47 -0.01 -0.03 -0.04 2.10 2.50 1nnvA1 ALA 25 H 0.18 0.21 -0.17 -0.55 8.40 8.07 1nnvA1 ALA 25 HA -1.06 -0.15 0.27 -0.75 4.34 2.65 1nnvA1 ALA 25 HB3 -0.31 0.01 0.13 -0.04 1.41 1.20 1nnvA1 GLY 26 H -0.64 -0.06 0.16 -0.55 8.43 7.34 1nnvA1 GLY 26 HA2 -0.17 0.15 0.54 -0.51 4.01 4.02 1nnvA1 GLY 26 HA3 -0.18 0.03 0.38 -0.51 4.01 3.73 1nnvA1 GLU 27 H -0.15 0.20 0.17 -0.55 8.60 8.28 1nnvA1 GLU 27 HA -0.12 0.14 0.48 -0.75 4.29 4.03 1nnvA1 GLU 27 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 1nnvA1 GLU 27 HB3 -0.07 0.00 0.13 -0.04 1.99 2.01 1nnvA1 GLU 27 HG2 -0.12 -0.18 0.17 -0.04 2.34 2.17 1nnvA1 GLU 27 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.24 1nnvA1 ASN 28 H -0.28 0.07 -0.09 -0.55 8.53 7.67 1nnvA1 ASN 28 HA -0.15 0.08 0.37 -0.75 4.76 4.30 1nnvA1 ASN 28 HB2 -0.55 0.00 0.03 -0.04 2.88 2.32 1nnvA1 ASN 28 HB3 -0.47 0.01 -0.05 -0.04 2.79 2.23 1nnvA1 ASN 28 HD21 -0.11 -0.05 0.07 -0.04 7.03 6.90 1nnvA1 ASN 28 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1nnvA1 LEU 29 H -0.56 0.07 -0.63 -0.55 8.37 6.70 1nnvA1 LEU 29 HA -0.15 0.07 0.67 -0.75 4.35 4.19 1nnvA1 LEU 29 HB2 -1.11 -0.14 -0.05 -0.04 1.64 0.30 1nnvA1 LEU 29 HB3 -0.29 0.16 -0.10 -0.04 1.64 1.36 1nnvA1 LEU 29 HG 0.35 -0.06 0.02 -0.04 1.64 1.91 1nnvA1 LEU 29 HD13 0.27 0.00 -0.10 -0.04 0.93 1.06 1nnvA1 LEU 29 HD23 0.15 0.04 -0.18 -0.04 0.89 0.86 1nnvA1 ASP 30 H 0.03 0.05 0.09 -0.55 8.40 8.03 1nnvA1 ASP 30 HA -0.02 0.19 0.43 -0.75 4.63 4.48 1nnvA1 ASP 30 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 1nnvA1 ASP 30 HB3 0.01 -0.14 0.02 -0.04 2.70 2.55 1nnvA1 PRO 31 HA -0.01 0.17 0.37 -0.51 4.44 4.46 1nnvA1 PRO 31 HB2 0.00 -0.13 0.18 -0.04 2.28 2.30 1nnvA1 PRO 31 HB3 -0.01 0.07 0.10 -0.04 2.02 2.15 1nnvA1 PRO 31 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 1nnvA1 PRO 31 HG3 -0.02 0.13 0.14 -0.04 2.03 2.23 1nnvA1 PRO 31 HD2 -0.01 0.03 0.23 -0.04 3.68 3.90 1nnvA1 PRO 31 HD3 -0.03 0.32 0.26 -0.04 3.65 4.16 1nnvA1 ALA 32 H 0.02 0.19 -0.00 -0.55 8.40 8.06 1nnvA1 ALA 32 HA 0.04 0.06 0.38 -0.75 4.34 4.06 1nnvA1 ALA 32 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1nnvA1 ASP 33 H 0.06 0.07 -0.49 -0.55 8.40 7.50 1nnvA1 ASP 33 HA 0.22 0.02 0.40 -0.75 4.63 4.51 1nnvA1 ASP 33 HB2 0.10 0.03 0.07 -0.04 2.71 2.87 1nnvA1 ASP 33 HB3 0.29 0.04 -0.01 -0.04 2.70 2.98 1nnvA1 ILE 34 H 0.11 0.46 -0.29 -0.55 8.25 7.97 1nnvA1 ILE 34 HA 0.22 0.04 0.38 -0.75 4.18 4.07 1nnvA1 ILE 34 HB 0.03 0.11 0.18 -0.04 1.89 2.17 1nnvA1 ILE 34 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.24 1nnvA1 ILE 34 HG13 0.02 0.05 -0.20 -0.04 1.21 1.04 1nnvA1 ILE 34 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1nnvA1 ILE 34 HD13 -0.06 0.02 -0.33 -0.04 0.88 0.47 1nnvA1 LEU 35 H 0.07 0.43 -0.07 -0.55 8.37 8.26 1nnvA1 LEU 35 HA 0.00 0.06 0.38 -0.75 4.35 4.04 1nnvA1 LEU 35 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1nnvA1 LEU 35 HB3 0.06 0.08 0.20 -0.04 1.64 1.92 1nnvA1 LEU 35 HG 0.02 -0.04 -0.14 -0.04 1.64 1.44 1nnvA1 LEU 35 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1nnvA1 LEU 35 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 1nnvA1 LEU 36 H 0.13 0.48 -0.01 -0.55 8.37 8.43 1nnvA1 LEU 36 HA 0.11 -0.04 0.37 -0.75 4.35 4.04 1nnvA1 LEU 36 HB2 0.17 0.02 0.13 -0.04 1.64 1.93 1nnvA1 LEU 36 HB3 0.39 0.11 0.08 -0.04 1.64 2.18 1nnvA1 LEU 36 HG 0.25 0.04 -0.03 -0.04 1.64 1.85 1nnvA1 LEU 36 HD13 0.11 -0.02 0.03 -0.04 0.93 1.01 1nnvA1 LEU 36 HD23 0.28 -0.00 -0.03 -0.04 0.89 1.10 1nnvA1 PHE 37 H 0.28 0.38 -0.45 -0.55 8.34 8.00 1nnvA1 PHE 37 HA -0.18 0.17 0.41 -0.75 4.62 4.27 1nnvA1 PHE 37 HB2 -0.68 -0.08 0.10 -0.04 3.15 2.45 1nnvA1 PHE 37 HB3 -0.09 0.18 0.16 -0.04 3.06 3.27 1nnvA1 PHE 37 HD2 -0.38 0.03 0.04 -0.04 7.28 6.93 1nnvA1 PHE 37 HE2 -1.49 -0.00 -0.03 -0.04 7.38 5.83 1nnvA1 PHE 37 HZ -0.89 -0.03 -0.06 -0.04 7.32 6.30 1nnvA1 ASN 38 H -0.10 0.44 -0.37 -0.55 8.53 7.96 1nnvA1 ASN 38 HA -0.58 0.05 0.53 -0.75 4.76 4.00 1nnvA1 ASN 38 HB2 -0.12 0.14 0.26 -0.04 2.88 3.12 1nnvA1 ASN 38 HB3 -0.14 -0.11 -0.03 -0.04 2.79 2.47 1nnvA1 ASN 38 HD21 -0.42 0.14 -0.06 -0.04 7.03 6.65 1nnvA1 ASN 38 HD22 -0.26 -0.04 -0.05 -0.04 7.74 7.35 1nnvA1 LEU 39 H -0.03 0.45 -0.03 -0.55 8.37 8.21 1nnvA1 LEU 39 HA -0.02 0.07 0.62 -0.75 4.35 4.27 1nnvA1 LEU 39 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 1nnvA1 LEU 39 HB3 0.02 -0.06 0.00 -0.04 1.64 1.56 1nnvA1 LEU 39 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 1nnvA1 LEU 39 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1nnvA1 LEU 39 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1nnvA1 GLN 40 H 0.06 0.82 0.04 -0.55 8.47 8.85 1nnvA1 GLN 40 HA 0.08 -0.02 0.96 -0.75 4.36 4.63 1nnvA1 GLN 40 HB2 0.13 -0.02 -0.00 -0.04 2.15 2.21 1nnvA1 GLN 40 HB3 0.08 -0.04 -0.02 -0.04 2.02 2.00 1nnvA1 GLN 40 HG2 0.11 -0.06 0.14 -0.04 2.40 2.55 1nnvA1 GLN 40 HG3 0.18 0.13 0.12 -0.04 2.39 2.78 1nnvA1 GLN 40 HE21 0.09 -0.01 -0.01 -0.04 6.97 6.99 1nnvA1 GLN 40 HE22 0.09 -0.03 -0.02 -0.04 7.69 7.69 1nnvA1 PHE 41 H 0.13 -0.13 0.03 -0.55 8.34 7.81 1nnvA1 PHE 41 HA 0.11 0.27 0.37 -0.75 4.62 4.61 1nnvA1 PHE 41 HB2 0.14 0.38 -0.02 -0.04 3.15 3.60 1nnvA1 PHE 41 HB3 -0.02 -0.05 -0.07 -0.04 3.06 2.88 1nnvA1 PHE 41 HD2 0.16 0.07 0.06 -0.04 7.28 7.53 1nnvA1 PHE 41 HE2 0.21 0.00 0.03 -0.04 7.38 7.57 1nnvA1 PHE 41 HZ 0.32 -0.04 -0.02 -0.04 7.32 7.53 1nnvA1 GLU 42 H 0.09 0.12 0.09 -0.55 8.60 8.36 1nnvA1 GLU 42 HA -0.12 0.15 0.44 -0.75 4.29 4.00 1nnvA1 GLU 42 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 1nnvA1 GLU 42 HB3 0.02 -0.10 0.19 -0.04 1.99 2.05 1nnvA1 GLU 42 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1nnvA1 GLU 42 HG3 -0.02 0.02 -0.15 -0.04 2.34 2.15 1nnvA1 GLU 43 H 0.01 0.08 0.05 -0.55 8.60 8.20 1nnvA1 GLU 43 HA -0.01 0.13 0.46 -0.75 4.29 4.11 1nnvA1 GLU 43 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1nnvA1 GLU 43 HB3 0.01 0.01 0.10 -0.04 1.99 2.08 1nnvA1 GLU 43 HG2 0.04 -0.20 0.03 -0.04 2.34 2.16 1nnvA1 GLU 43 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 1nnvA1 ARG 44 H 0.02 -0.11 -0.61 -0.55 8.46 7.21 1nnvA1 ARG 44 HA 0.03 0.28 0.79 -0.75 4.34 4.68 1nnvA1 ARG 44 HB2 0.10 -0.12 -0.07 -0.04 1.90 1.77 1nnvA1 ARG 44 HB3 0.10 -0.02 0.13 -0.04 1.80 1.97 1nnvA1 ARG 44 HG2 0.05 0.06 -0.04 -0.04 1.67 1.70 1nnvA1 ARG 44 HG3 0.06 -0.13 -0.18 -0.04 1.67 1.37 1nnvA1 ARG 44 HD2 0.09 -0.03 -0.09 -0.04 3.22 3.15 1nnvA1 ARG 44 HD3 0.08 0.06 -0.19 -0.04 3.22 3.13 1nnvA1 GLY 45 H -0.08 0.22 -0.32 -0.55 8.43 7.71 1nnvA1 GLY 45 HA2 -0.25 0.16 0.87 -0.51 4.01 4.28 1nnvA1 GLY 45 HA3 -0.36 0.07 0.36 -0.51 4.01 3.56 1nnvA1 GLY 46 H 0.12 0.48 0.17 -0.55 8.43 8.66 1nnvA1 GLY 46 HA2 0.07 0.15 0.83 -0.51 4.01 4.55 1nnvA1 GLY 46 HA3 0.11 -0.09 0.07 -0.51 4.01 3.60 1nnvA1 VAL 47 H 0.09 0.18 -0.01 -0.55 8.24 7.96 1nnvA1 VAL 47 HA 0.12 0.36 0.91 -0.75 4.13 4.76 1nnvA1 VAL 47 HB 0.14 -0.03 0.12 -0.04 2.12 2.31 1nnvA1 VAL 47 HG13 0.16 0.04 0.04 -0.04 0.97 1.16 1nnvA1 VAL 47 HG23 0.13 -0.01 -0.09 -0.04 0.95 0.94 1nnvA1 GLU 48 H 0.16 0.19 0.14 -0.55 8.60 8.54 1nnvA1 GLU 48 HA 0.11 0.08 0.65 -0.75 4.29 4.37 1nnvA1 GLU 48 HB2 0.12 -0.02 0.14 -0.04 2.09 2.30 1nnvA1 GLU 48 HB3 0.04 0.03 -0.06 -0.04 1.99 1.95 1nnvA1 GLU 48 HG2 0.09 -0.06 0.02 -0.04 2.34 2.35 1nnvA1 GLU 48 HG3 0.07 0.02 -0.04 -0.04 2.34 2.35 1nnvA1 PHE 49 H 0.19 0.15 0.19 -0.55 8.34 8.33 1nnvA1 PHE 49 HA 0.03 0.12 0.86 -0.75 4.62 4.87 1nnvA1 PHE 49 HB2 0.02 0.00 0.11 -0.04 3.15 3.25 1nnvA1 PHE 49 HB3 0.01 -0.06 0.27 -0.04 3.06 3.25 1nnvA1 PHE 49 HD2 0.02 -0.06 -0.08 -0.04 7.28 7.13 1nnvA1 PHE 49 HE2 0.05 -0.05 -0.10 -0.04 7.38 7.24 1nnvA1 PHE 49 HZ 0.15 -0.09 -0.01 -0.04 7.32 7.33 1nnvA1 VAL 50 H -0.30 0.22 0.21 -0.55 8.24 7.83 1nnvA1 VAL 50 HA -0.16 0.08 0.67 -0.75 4.13 3.96 1nnvA1 VAL 50 HB -0.38 -0.06 0.15 -0.04 2.12 1.78 1nnvA1 VAL 50 HG13 -0.44 -0.02 -0.09 -0.04 0.97 0.37 1nnvA1 VAL 50 HG23 -0.69 0.04 -0.16 -0.04 0.95 0.11 1nnvA1 GLU 51 H -0.16 0.08 0.17 -0.55 8.60 8.14 1nnvA1 GLU 51 HA -0.07 0.17 0.97 -0.75 4.29 4.60 1nnvA1 GLU 51 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1nnvA1 GLU 51 HB3 0.04 -0.14 0.27 -0.04 1.99 2.12 1nnvA1 GLU 51 HG2 0.08 0.03 0.03 -0.04 2.34 2.43 1nnvA1 GLU 51 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 1nnvA1 THR 52 H 0.10 0.05 0.25 -0.55 8.28 8.12 1nnvA1 THR 52 HA 0.35 0.14 0.44 -0.75 4.39 4.57 1nnvA1 THR 52 HB 0.16 -0.38 0.20 -0.04 4.32 4.27 1nnvA1 THR 52 HG23 0.22 0.10 -0.17 -0.04 1.22 1.34 1nnvA1 ALA 53 H 0.53 0.21 0.13 -0.55 8.40 8.73 1nnvA1 ALA 53 HA 0.03 0.20 0.77 -0.75 4.34 4.59 1nnvA1 ALA 53 HB3 -0.21 -0.00 -0.04 -0.04 1.41 1.12 1nnvA1 ASP 54 H 0.00 0.17 0.16 -0.55 8.40 8.18 1nnvA1 ASP 54 HA 0.10 0.23 0.76 -0.75 4.63 4.96 1nnvA1 ASP 54 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 1nnvA1 ASP 54 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 1nnvA1 ASP 55 H -0.06 0.04 -0.03 -0.55 8.40 7.81 1nnvA1 ASP 55 HA -0.00 0.20 0.51 -0.75 4.63 4.58 1nnvA1 ASP 55 HB2 -0.08 -0.05 0.11 -0.04 2.71 2.65 1nnvA1 ASP 55 HB3 -0.12 0.04 0.17 -0.04 2.70 2.74 1nnvA1 TRP 56 H 0.18 0.39 -0.76 -0.55 7.97 7.24 1nnvA1 TRP 56 HA 0.00 0.14 0.66 -0.75 4.62 4.68 1nnvA1 TRP 56 HB2 -0.02 0.10 0.03 -0.04 3.23 3.29 1nnvA1 TRP 56 HB3 -0.02 0.14 -0.05 -0.04 3.23 3.25 1nnvA1 TRP 56 HD1 -0.03 0.22 0.04 -0.04 7.22 7.41 1nnvA1 TRP 56 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 1nnvA1 TRP 56 HE3 0.00 -0.17 0.12 -0.04 7.59 7.50 1nnvA1 TRP 56 HZ2 0.03 0.04 -0.13 -0.04 7.44 7.33 1nnvA1 TRP 56 HZ3 -0.02 -0.03 0.00 -0.04 7.13 7.04 1nnvA1 TRP 56 HH2 0.01 0.04 -0.11 -0.04 7.19 7.09 1nnvA1 GLU 57 H 0.19 0.16 -0.02 -0.55 8.60 8.39 1nnvA1 GLU 57 HA 0.11 -0.09 0.11 -0.75 4.29 3.67 1nnvA1 GLU 57 HB2 0.05 0.07 0.06 -0.04 2.09 2.23 1nnvA1 GLU 57 HB3 0.06 -0.07 -0.04 -0.04 1.99 1.90 1nnvA1 GLU 57 HG2 0.07 0.04 0.14 -0.04 2.34 2.55 1nnvA1 GLU 57 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1nnvA1 GLU 58 H 0.14 0.59 0.23 -0.55 8.60 9.02 1nnvA1 GLU 58 HA 0.04 0.13 0.47 -0.75 4.29 4.17 1nnvA1 GLU 58 HB2 0.02 -0.06 -0.46 -0.04 2.09 1.55 1nnvA1 GLU 58 HB3 0.01 0.04 -0.15 -0.04 1.99 1.85 1nnvA1 GLU 58 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1nnvA1 GLU 58 HG3 0.02 0.10 0.16 -0.04 2.34 2.58 1nnvA1 GLU 59 H 0.10 0.21 0.13 -0.55 8.60 8.50 1nnvA1 GLU 59 HA 0.04 0.20 0.60 -0.75 4.29 4.38 1nnvA1 GLU 59 HB2 0.09 0.05 0.03 -0.04 2.09 2.21 1nnvA1 GLU 59 HB3 -0.02 0.03 0.08 -0.04 1.99 2.05 1nnvA1 GLU 59 HG2 0.29 -0.03 0.33 -0.04 2.34 2.89 1nnvA1 GLU 59 HG3 -0.03 0.02 0.10 -0.04 2.34 2.39 1nnvA1 ILE 60 H 0.35 0.11 0.14 -0.55 8.25 8.31 1nnvA1 ILE 60 HA 0.10 0.13 0.36 -0.75 4.18 4.01 1nnvA1 ILE 60 HB 0.08 0.06 -0.07 -0.04 1.89 1.92 1nnvA1 ILE 60 HG12 0.49 -0.04 0.12 -0.04 1.49 2.02 1nnvA1 ILE 60 HG13 0.09 -0.06 -0.17 -0.04 1.21 1.03 1nnvA1 ILE 60 HG23 0.18 -0.00 -0.04 -0.04 0.93 1.02 1nnvA1 ILE 60 HD13 -0.40 0.03 -0.10 -0.04 0.88 0.37 1nnvA1 GLY 61 H 0.12 -0.12 -0.43 -0.55 8.43 7.45 1nnvA1 GLY 61 HA2 0.04 0.01 0.03 -0.51 4.01 3.58 1nnvA1 GLY 61 HA3 0.02 0.24 0.61 -0.51 4.01 4.36 1nnvA1 VAL 62 H 0.06 -0.01 -0.10 -0.55 8.24 7.65 1nnvA1 VAL 62 HA -0.01 0.02 0.35 -0.75 4.13 3.73 1nnvA1 VAL 62 HB -0.11 0.06 -0.20 -0.04 2.12 1.83 1nnvA1 VAL 62 HG13 -0.06 0.04 0.10 -0.04 0.97 1.00 1nnvA1 VAL 62 HG23 -0.11 0.03 -0.55 -0.04 0.95 0.29 1nnvA1 LEU 63 H -0.01 0.16 0.09 -0.55 8.37 8.06 1nnvA1 LEU 63 HA 0.06 -0.09 0.47 -0.75 4.35 4.04 1nnvA1 LEU 63 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1nnvA1 LEU 63 HB3 0.02 0.01 0.13 -0.04 1.64 1.76 1nnvA1 LEU 63 HG -0.02 -0.04 0.10 -0.04 1.64 1.64 1nnvA1 LEU 63 HD13 -0.00 0.01 -0.25 -0.04 0.93 0.65 1nnvA1 LEU 63 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1nnvA1 ILE 64 H 0.03 0.11 0.20 -0.55 8.25 8.05 1nnvA1 ILE 64 HA -0.24 0.20 0.87 -0.75 4.18 4.26 1nnvA1 ILE 64 HB -0.35 -0.05 -0.02 -0.04 1.89 1.42 1nnvA1 ILE 64 HG12 -0.30 0.04 -0.26 -0.04 1.49 0.93 1nnvA1 ILE 64 HG13 -0.96 -0.02 -0.12 -0.04 1.21 0.06 1nnvA1 ILE 64 HG23 -0.87 0.04 -0.11 -0.04 0.93 -0.05 1nnvA1 ILE 64 HD13 -0.34 0.03 -0.28 -0.04 0.88 0.25 1nnvA1 ASP 65 H -0.11 0.15 0.07 -0.55 8.40 7.97 1nnvA1 ASP 65 HA 0.07 0.12 0.51 -0.75 4.63 4.58 1nnvA1 ASP 65 HB2 0.28 -0.02 0.13 -0.04 2.71 3.05 1nnvA1 ASP 65 HB3 0.21 0.05 -0.03 -0.04 2.70 2.89 1nnvA1 PRO 66 HA 0.15 -0.02 0.35 -0.51 4.44 4.40 1nnvA1 PRO 66 HB2 0.07 0.05 -0.10 -0.04 2.28 2.26 1nnvA1 PRO 66 HB3 0.09 -0.01 -0.10 -0.04 2.02 1.95 1nnvA1 PRO 66 HG2 0.06 0.03 0.02 -0.04 2.03 2.10 1nnvA1 PRO 66 HG3 0.09 0.10 -0.02 -0.04 2.03 2.15 1nnvA1 PRO 66 HD2 0.07 0.09 0.16 -0.04 3.68 3.96 1nnvA1 PRO 66 HD3 0.07 0.26 0.34 -0.04 3.65 4.28 1nnvA1 GLU 67 H 0.11 0.12 0.16 -0.55 8.60 8.43 1nnvA1 GLU 67 HA 0.07 -0.00 0.39 -0.75 4.29 4.00 1nnvA1 GLU 67 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1nnvA1 GLU 67 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.96 1nnvA1 GLU 67 HG2 0.05 -0.06 -0.56 -0.04 2.34 1.73 1nnvA1 GLU 67 HG3 0.04 0.13 -0.10 -0.04 2.34 2.38 1nnvA1 GLU 68 H 0.20 0.02 -0.70 -0.55 8.60 7.57 1nnvA1 GLU 68 HA 0.04 0.14 0.73 -0.75 4.29 4.45 1nnvA1 GLU 68 HB2 0.22 0.09 -0.15 -0.04 2.09 2.21 1nnvA1 GLU 68 HB3 0.02 -0.08 0.13 -0.04 1.99 2.02 1nnvA1 GLU 68 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 1nnvA1 GLU 68 HG3 0.07 0.11 -0.66 -0.04 2.34 1.82 1nnvA1 TYR 69 H 0.31 0.03 0.08 -0.55 8.29 8.15 1nnvA1 TYR 69 HA 0.08 0.04 0.82 -0.75 4.56 4.75 1nnvA1 TYR 69 HB2 -0.00 -0.05 -0.07 -0.04 3.06 2.90 1nnvA1 TYR 69 HB3 -0.08 0.05 -0.18 -0.04 2.98 2.73 1nnvA1 TYR 69 HD2 -0.01 0.08 -0.34 -0.04 7.15 6.83 1nnvA1 TYR 69 HE2 0.02 -0.00 0.02 -0.04 6.85 6.84 1nnvA1 ALA 70 H -0.22 0.74 0.27 -0.55 8.40 8.64 1nnvA1 ALA 70 HA -0.02 0.10 0.77 -0.75 4.34 4.43 1nnvA1 ALA 70 HB3 -0.15 0.06 0.09 -0.04 1.41 1.36 1nnvA1 GLU 71 H -0.33 0.29 0.21 -0.55 8.60 8.23 1nnvA1 GLU 71 HA 0.01 0.22 0.84 -0.75 4.29 4.60 1nnvA1 GLU 71 HB2 0.03 -0.15 -0.52 -0.04 2.09 1.41 1nnvA1 GLU 71 HB3 -0.22 -0.05 -0.51 -0.04 1.99 1.17 1nnvA1 GLU 71 HG2 0.55 -0.09 -0.15 -0.04 2.34 2.60 1nnvA1 GLU 71 HG3 -0.04 0.02 -0.16 -0.04 2.34 2.12 1nnvA1 VAL 72 H 0.12 0.91 0.38 -0.55 8.24 9.10 1nnvA1 VAL 72 HA -0.01 0.16 1.06 -0.75 4.13 4.59 1nnvA1 VAL 72 HB 0.13 0.01 0.03 -0.04 2.12 2.25 1nnvA1 VAL 72 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.67 1nnvA1 VAL 72 HG23 0.21 0.01 -0.22 -0.04 0.95 0.90 1nnvA1 TRP 73 H 0.24 0.57 0.20 -0.55 7.97 8.43 1nnvA1 TRP 73 HA 0.03 0.17 1.04 -0.75 4.62 5.11 1nnvA1 TRP 73 HB2 -0.00 0.11 0.15 -0.04 3.23 3.45 1nnvA1 TRP 73 HB3 -0.00 -0.07 -0.06 -0.04 3.23 3.06 1nnvA1 TRP 73 HD1 0.02 0.21 -0.49 -0.04 7.22 6.92 1nnvA1 TRP 73 HE1 -0.06 -0.00 -0.11 -0.04 10.20 9.99 1nnvA1 TRP 73 HE3 -0.02 -0.02 -0.09 -0.04 7.59 7.43 1nnvA1 TRP 73 HZ2 -0.22 -0.00 -0.07 -0.04 7.44 7.11 1nnvA1 TRP 73 HZ3 -0.05 0.05 -0.05 -0.04 7.13 7.05 1nnvA1 TRP 73 HH2 -0.11 0.01 -0.05 -0.04 7.19 7.00 1nnvA1 VAL 74 H 0.03 0.69 0.29 -0.55 8.24 8.70 1nnvA1 VAL 74 HA 0.01 0.29 1.23 -0.75 4.13 4.90 1nnvA1 VAL 74 HB -0.43 0.01 0.26 -0.04 2.12 1.92 1nnvA1 VAL 74 HG13 -1.12 0.05 0.04 -0.04 0.97 -0.10 1nnvA1 VAL 74 HG23 -0.19 -0.00 -0.13 -0.04 0.95 0.58 1nnvA1 GLY 75 H 0.10 0.44 0.14 -0.55 8.43 8.56 1nnvA1 GLY 75 HA2 0.35 0.06 1.09 -0.51 4.01 5.00 1nnvA1 GLY 75 HA3 0.20 0.11 0.59 -0.51 4.01 4.40 1nnvA1 LEU 76 H 0.26 0.58 0.28 -0.55 8.37 8.95 1nnvA1 LEU 76 HA 0.21 0.31 0.89 -0.75 4.35 5.01 1nnvA1 LEU 76 HB2 0.54 -0.09 -0.00 -0.04 1.64 2.05 1nnvA1 LEU 76 HB3 0.25 -0.10 -0.02 -0.04 1.64 1.73 1nnvA1 LEU 76 HG 0.21 0.03 0.05 -0.04 1.64 1.89 1nnvA1 LEU 76 HD13 0.29 0.07 0.17 -0.04 0.93 1.42 1nnvA1 LEU 76 HD23 0.28 -0.08 -0.02 -0.04 0.89 1.02 1nnvA1 VAL 77 H 0.10 0.31 -0.41 -0.55 8.24 7.68 1nnvA1 VAL 77 HA 0.09 0.07 0.82 -0.75 4.13 4.35 1nnvA1 VAL 77 HB 0.05 -0.40 0.12 -0.04 2.12 1.86 1nnvA1 VAL 77 HG13 0.09 -0.04 -0.33 -0.04 0.97 0.64 1nnvA1 VAL 77 HG23 0.04 0.07 -0.18 -0.04 0.95 0.84 1nnvA1 ASN 78 H 0.05 -0.06 0.09 -0.55 8.53 8.06 1nnvA1 ASN 78 HA 0.04 0.32 0.79 -0.75 4.76 5.17 1nnvA1 ASN 78 HB2 0.03 -0.12 0.08 -0.04 2.88 2.84 1nnvA1 ASN 78 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 1nnvA1 ASN 78 HD21 0.04 -0.07 -0.02 -0.04 7.03 6.95 1nnvA1 ASN 78 HD22 0.05 0.07 -0.05 -0.04 7.74 7.77 1nnvA1 GLU 79 H 0.03 0.17 0.14 -0.55 8.60 8.40 1nnvA1 GLU 79 HA 0.02 0.24 0.57 -0.75 4.29 4.36 1nnvA1 GLU 79 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1nnvA1 GLU 79 HB3 0.02 0.05 0.12 -0.04 1.99 2.13 1nnvA1 GLU 79 HG2 0.02 0.01 0.07 -0.04 2.34 2.39 1nnvA1 GLU 79 HG3 0.02 -0.08 -0.00 -0.04 2.34 2.23 1nnvA1 GLN 80 H 0.02 -0.09 -0.43 -0.55 8.47 7.43 1nnvA1 GLN 80 HA 0.01 0.24 0.74 -0.75 4.36 4.60 1nnvA1 GLN 80 HB2 0.02 0.08 0.05 -0.04 2.15 2.26 1nnvA1 GLN 80 HB3 0.02 0.01 -0.01 -0.04 2.02 1.99 1nnvA1 GLN 80 HG2 0.02 -0.11 -0.03 -0.04 2.40 2.24 1nnvA1 GLN 80 HG3 0.03 -0.04 -0.31 -0.04 2.39 2.03 1nnvA1 GLN 80 HE21 0.02 0.10 -0.18 -0.04 6.97 6.88 1nnvA1 GLN 80 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 1nnvA1 ASP 81 H 0.02 0.13 -0.37 -0.55 8.40 7.64 1nnvA1 ASP 81 HA 0.03 0.03 0.35 -0.75 4.63 4.29 1nnvA1 ASP 81 HB2 0.02 0.16 -0.36 -0.04 2.71 2.48 1nnvA1 ASP 81 HB3 0.02 -0.02 0.12 -0.04 2.70 2.79 1nnvA1 GLU 82 H 0.05 0.04 0.06 -0.55 8.60 8.20 1nnvA1 GLU 82 HA 0.04 0.29 0.70 -0.75 4.29 4.56 1nnvA1 GLU 82 HB2 0.04 -0.01 -0.27 -0.04 2.09 1.81 1nnvA1 GLU 82 HB3 0.05 -0.12 0.10 -0.04 1.99 1.98 1nnvA1 GLU 82 HG2 0.04 0.10 0.07 -0.04 2.34 2.50 1nnvA1 GLU 82 HG3 0.03 0.10 -0.04 -0.04 2.34 2.39 1nnvA1 MET 83 H 0.07 0.13 0.02 -0.55 8.47 8.15 1nnvA1 MET 83 HA 0.12 0.05 0.28 -0.75 4.52 4.23 1nnvA1 MET 83 HB2 0.10 0.20 -0.35 -0.04 2.15 2.06 1nnvA1 MET 83 HB3 0.13 0.02 0.06 -0.04 2.03 2.20 1nnvA1 MET 83 HG2 0.22 0.01 0.00 -0.04 2.63 2.82 1nnvA1 MET 83 HG3 0.29 -0.04 -0.07 -0.04 2.56 2.69 1nnvA1 MET 83 HE3 0.18 0.02 -0.26 -0.04 2.10 1.99 1nnvA1 ASP 84 H 0.08 0.15 0.11 -0.55 8.40 8.20 1nnvA1 ASP 84 HA 0.09 0.25 0.85 -0.75 4.63 5.07 1nnvA1 ASP 84 HB2 0.04 0.06 0.15 -0.04 2.71 2.92 1nnvA1 ASP 84 HB3 0.05 -0.02 0.03 -0.04 2.70 2.73 1nnvA1 ASP 85 H 0.09 0.02 -0.17 -0.55 8.40 7.79 1nnvA1 ASP 85 HA -0.03 0.23 0.86 -0.75 4.63 4.94 1nnvA1 ASP 85 HB2 0.08 -0.00 0.07 -0.04 2.71 2.82 1nnvA1 ASP 85 HB3 0.11 -0.00 0.18 -0.04 2.70 2.94 1nnvA1 VAL 86 H -0.14 0.21 -0.09 -0.55 8.24 7.67 1nnvA1 VAL 86 HA 0.00 0.03 0.56 -0.75 4.13 3.97 1nnvA1 VAL 86 HB -0.33 -0.00 -0.15 -0.04 2.12 1.60 1nnvA1 VAL 86 HG13 -0.79 0.01 -0.06 -0.04 0.97 0.09 1nnvA1 VAL 86 HG23 -0.71 -0.00 -0.32 -0.04 0.95 -0.13 1nnvA1 PHE 87 H 0.12 0.37 0.24 -0.55 8.34 8.52 1nnvA1 PHE 87 HA -0.05 0.07 0.77 -0.75 4.62 4.66 1nnvA1 PHE 87 HB2 -0.14 0.33 0.42 -0.04 3.15 3.72 1nnvA1 PHE 87 HB3 0.06 -0.03 0.06 -0.04 3.06 3.11 1nnvA1 PHE 87 HD2 0.08 -0.09 -0.00 -0.04 7.28 7.22 1nnvA1 PHE 87 HE2 0.14 0.11 0.02 -0.04 7.38 7.61 1nnvA1 PHE 87 HZ 0.15 -0.05 -0.07 -0.04 7.32 7.31 1nnvA1 ALA 88 H -0.13 0.45 0.31 -0.55 8.40 8.49 1nnvA1 ALA 88 HA -0.44 0.32 0.89 -0.75 4.34 4.36 1nnvA1 ALA 88 HB3 -1.03 -0.00 -0.09 -0.04 1.41 0.25 1nnvA1 LYS 89 H -0.52 0.41 0.30 -0.55 8.42 8.06 1nnvA1 LYS 89 HA 0.07 0.27 1.23 -0.75 4.32 5.15 1nnvA1 LYS 89 HB2 0.07 -0.05 0.10 -0.04 1.87 1.95 1nnvA1 LYS 89 HB3 0.42 0.08 0.06 -0.04 1.79 2.30 1nnvA1 LYS 89 HG2 -2.07 -0.01 -0.12 -0.04 1.46 -0.79 1nnvA1 LYS 89 HG3 -0.65 -0.09 -0.21 -0.04 1.46 0.47 1nnvA1 LYS 89 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.53 1nnvA1 LYS 89 HD3 -0.51 0.00 -0.08 -0.04 1.68 1.06 1nnvA1 LYS 89 HE2 -0.30 -0.00 -0.08 -0.04 2.99 2.57 1nnvA1 LYS 89 HE3 -0.62 0.01 -0.15 -0.04 2.99 2.19 1nnvA1 PHE 90 H 0.47 0.80 0.39 -0.55 8.34 9.45 1nnvA1 PHE 90 HA -0.11 0.17 0.89 -0.75 4.62 4.82 1nnvA1 PHE 90 HB2 0.02 -0.04 0.01 -0.04 3.15 3.10 1nnvA1 PHE 90 HB3 0.03 -0.00 -0.12 -0.04 3.06 2.92 1nnvA1 PHE 90 HD2 -0.00 0.03 -0.15 -0.04 7.28 7.12 1nnvA1 PHE 90 HE2 -0.09 0.08 -0.22 -0.04 7.38 7.11 1nnvA1 PHE 90 HZ 0.16 0.02 -0.12 -0.04 7.32 7.34 1nnvA1 LEU 91 H -0.11 0.24 -0.01 -0.55 8.37 7.95 1nnvA1 LEU 91 HA -0.07 0.36 1.00 -0.75 4.35 4.88 1nnvA1 LEU 91 HB2 -1.16 0.04 0.20 -0.04 1.64 0.68 1nnvA1 LEU 91 HB3 -0.50 -0.03 -0.04 -0.04 1.64 1.03 1nnvA1 LEU 91 HG -0.36 0.01 -0.33 -0.04 1.64 0.91 1nnvA1 LEU 91 HD13 -2.00 -0.02 -0.08 -0.04 0.93 -1.21 1nnvA1 LEU 91 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 1nnvA1 ILE 92 H 0.02 0.62 0.21 -0.55 8.25 8.54 1nnvA1 ILE 92 HA 0.16 0.27 0.97 -0.75 4.18 4.82 1nnvA1 ILE 92 HB 0.02 0.09 -0.18 -0.04 1.89 1.78 1nnvA1 ILE 92 HG12 -0.00 0.03 0.19 -0.04 1.49 1.67 1nnvA1 ILE 92 HG13 0.04 -0.01 -0.05 -0.04 1.21 1.15 1nnvA1 ILE 92 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.84 1nnvA1 ILE 92 HD13 0.10 -0.01 -0.19 -0.04 0.88 0.74 1nnvA1 SER 93 H 0.14 0.32 0.10 -0.55 8.46 8.47 1nnvA1 SER 93 HA -0.50 -0.03 0.55 -0.75 4.49 3.76 1nnvA1 SER 93 HB2 -0.03 0.26 0.23 -0.04 3.95 4.37 1nnvA1 SER 93 HB3 -0.24 0.01 0.14 -0.04 3.93 3.80 1nnvA1 HIS 94 H -0.24 0.06 0.35 -0.55 8.41 8.04 1nnvA1 HIS 94 HA 0.00 -0.05 0.28 -0.75 4.63 4.11 1nnvA1 HIS 94 HB2 -0.11 0.02 0.01 -0.04 3.26 3.14 1nnvA1 HIS 94 HB3 -0.03 0.23 -0.02 -0.04 3.20 3.34 1nnvA1 HIS 94 HD2 0.05 0.00 0.03 -0.04 6.97 7.01 1nnvA1 HIS 94 HE1 0.18 0.09 -0.25 -0.04 7.75 7.72 1nnvA1 ARG 95 H -0.04 -0.03 -0.15 -0.55 8.46 7.69 1nnvA1 ARG 95 HA 0.00 -0.08 0.40 -0.75 4.34 3.91 1nnvA1 ARG 95 HB2 -0.06 -0.05 0.13 -0.04 1.90 1.88 1nnvA1 ARG 95 HB3 -0.03 0.25 -0.04 -0.04 1.80 1.94 1nnvA1 ARG 95 HG2 -0.01 -0.18 0.17 -0.04 1.67 1.62 1nnvA1 ARG 95 HG3 -0.01 -0.04 0.22 -0.04 1.67 1.79 1nnvA1 ARG 95 HD2 -0.01 0.01 0.06 -0.04 3.22 3.24 1nnvA1 ARG 95 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20 1nnvA1 GLU 96 H 0.00 -0.03 0.21 -0.55 8.60 8.23 1nnvA1 GLU 96 HA 0.01 0.22 0.64 -0.75 4.29 4.41 1nnvA1 GLU 96 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 1nnvA1 GLU 96 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 1nnvA1 GLU 96 HG2 0.00 -0.10 0.19 -0.04 2.34 2.39 1nnvA1 GLU 96 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 1nnvA1 GLU 97 H 0.00 -0.04 0.10 -0.55 8.60 8.11 1nnvA1 GLU 97 HA 0.01 -0.00 0.44 -0.75 4.29 3.99 1nnvA1 GLU 97 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 1nnvA1 GLU 97 HB3 0.01 0.04 -0.03 -0.04 1.99 1.96 1nnvA1 GLU 97 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1nnvA1 GLU 97 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1nnvA1 ASP 98 H 0.02 0.04 0.12 -0.55 8.40 8.04 1nnvA1 ASP 98 HA 0.04 -0.07 0.39 -0.75 4.63 4.24 1nnvA1 ASP 98 HB2 0.02 0.12 -0.37 -0.04 2.71 2.44 1nnvA1 ASP 98 HB3 0.04 -0.02 -0.01 -0.04 2.70 2.66 1nnvA1 ARG 99 H 0.07 0.09 0.04 -0.55 8.46 8.10 1nnvA1 ARG 99 HA 0.08 0.33 0.90 -0.75 4.34 4.90 1nnvA1 ARG 99 HB2 0.07 0.12 -0.04 -0.04 1.90 2.00 1nnvA1 ARG 99 HB3 0.11 -0.06 0.18 -0.04 1.80 1.99 1nnvA1 ARG 99 HG2 0.08 -0.02 -0.03 -0.04 1.67 1.66 1nnvA1 ARG 99 HG3 0.25 -0.08 -0.19 -0.04 1.67 1.60 1nnvA1 ARG 99 HD2 0.10 -0.13 -0.16 -0.04 3.22 2.99 1nnvA1 ARG 99 HD3 0.07 0.20 -0.00 -0.04 3.22 3.45 1nnvA1 GLU 100 H 0.13 0.28 0.01 -0.55 8.60 8.48 1nnvA1 GLU 100 HA 0.10 0.15 0.82 -0.75 4.29 4.60 1nnvA1 GLU 100 HB2 0.24 -0.03 0.17 -0.04 2.09 2.43 1nnvA1 GLU 100 HB3 0.06 0.04 -0.00 -0.04 1.99 2.05 1nnvA1 GLU 100 HG2 0.08 -0.06 -0.22 -0.04 2.34 2.10 1nnvA1 GLU 100 HG3 0.08 0.02 -0.04 -0.04 2.34 2.36 1nnvA1 PHE 101 H 0.10 0.28 0.11 -0.55 8.34 8.28 1nnvA1 PHE 101 HA 0.10 0.56 1.13 -0.75 4.62 5.66 1nnvA1 PHE 101 HB2 0.10 -0.04 -0.09 -0.04 3.15 3.09 1nnvA1 PHE 101 HB3 0.08 -0.03 -0.13 -0.04 3.06 2.94 1nnvA1 PHE 101 HD2 0.12 0.01 -0.09 -0.04 7.28 7.29 1nnvA1 PHE 101 HE2 0.12 0.01 0.01 -0.04 7.38 7.48 1nnvA1 PHE 101 HZ 0.09 0.01 0.02 -0.04 7.32 7.40 1nnvA1 HIS 102 H -0.15 0.45 0.18 -0.55 8.41 8.35 1nnvA1 HIS 102 HA -0.21 0.17 0.98 -0.75 4.63 4.81 1nnvA1 HIS 102 HB2 -0.16 0.07 -0.04 -0.04 3.26 3.10 1nnvA1 HIS 102 HB3 -0.18 0.03 -0.06 -0.04 3.20 2.95 1nnvA1 HIS 102 HD2 -0.24 0.01 -0.08 -0.04 6.97 6.61 1nnvA1 HIS 102 HE1 -0.31 -0.01 -0.08 -0.04 7.75 7.30 1nnvA1 VAL 103 H -0.09 0.18 0.12 -0.55 8.24 7.90 1nnvA1 VAL 103 HA -0.49 0.31 1.04 -0.75 4.13 4.24 1nnvA1 VAL 103 HB -0.90 -0.07 -0.09 -0.04 2.12 1.02 1nnvA1 VAL 103 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.72 1nnvA1 VAL 103 HG23 -2.26 0.01 -0.40 -0.04 0.95 -1.74 1nnvA1 ILE 104 H -0.61 0.68 0.35 -0.55 8.25 8.12 1nnvA1 ILE 104 HA -0.22 0.22 0.93 -0.75 4.18 4.36 1nnvA1 ILE 104 HB -0.13 -0.00 -0.13 -0.04 1.89 1.59 1nnvA1 ILE 104 HG12 -0.13 0.31 0.23 -0.04 1.49 1.86 1nnvA1 ILE 104 HG13 -0.20 -0.22 0.18 -0.04 1.21 0.92 1nnvA1 ILE 104 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 1nnvA1 ILE 104 HD13 0.33 -0.01 -0.04 -0.04 0.88 1.12 1nnvA1 TRP 105 H 0.03 0.27 0.10 -0.55 7.97 7.83 1nnvA1 TRP 105 HA -0.09 0.18 1.03 -0.75 4.62 4.99 1nnvA1 TRP 105 HB2 -0.04 0.18 0.09 -0.04 3.23 3.42 1nnvA1 TRP 105 HB3 -0.02 -0.09 0.01 -0.04 3.23 3.09 1nnvA1 TRP 105 HD1 -0.05 0.08 -0.09 -0.04 7.22 7.11 1nnvA1 TRP 105 HE1 -0.05 0.01 -0.17 -0.04 10.20 9.96 1nnvA1 TRP 105 HE3 0.05 0.04 -0.09 -0.04 7.59 7.55 1nnvA1 TRP 105 HZ2 0.09 -0.00 -0.22 -0.04 7.44 7.27 1nnvA1 TRP 105 HZ3 0.34 0.06 -0.06 -0.04 7.13 7.43 1nnvA1 TRP 105 HH2 0.42 0.05 0.00 -0.04 7.19 7.62 1nnvA1 LYS 106 H 0.09 0.41 0.24 -0.55 8.42 8.60 1nnvA1 LYS 106 HA -0.06 -0.01 0.42 -0.75 4.32 3.92 1nnvA1 LYS 106 HB2 0.06 -0.09 0.08 -0.04 1.87 1.88 1nnvA1 LYS 106 HB3 0.04 0.12 0.17 -0.04 1.79 2.08 1nnvA1 LYS 106 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1nnvA1 LYS 106 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 1nnvA1 LYS 106 HD2 -0.10 0.03 0.05 -0.04 1.69 1.63 1nnvA1 LYS 106 HD3 -0.02 -0.02 0.09 -0.04 1.68 1.69 1nnvA1 LYS 106 HE2 -0.01 -0.12 0.03 -0.04 2.99 2.85 1nnvA1 LYS 106 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1nnvA1 LYS 107 H -0.10 0.08 -0.09 -0.55 8.42 7.76 1nnvA1 LYS 107 HA -0.02 0.29 0.49 -0.75 4.32 4.32 1nnvA1 LYS 107 HB2 -0.05 0.03 0.01 -0.04 1.87 1.83 1nnvA1 LYS 107 HB3 -0.08 -0.01 -0.12 -0.04 1.79 1.54 1nnvA1 LYS 107 HG2 -0.16 -0.02 -0.04 -0.04 1.46 1.20 1nnvA1 LYS 107 HG3 -0.14 -0.02 0.03 -0.04 1.46 1.29 1nnvA1 LYS 107 HD2 -0.07 0.03 0.01 -0.04 1.69 1.61 1nnvA1 LYS 107 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 1nnvA1 LYS 107 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.82 1nnvA1 LYS 107 HE3 -0.15 -0.00 -0.01 -0.04 2.99 2.78