============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 2 0.900 21.930 -9.700 -9.545 -99.200 -91.000 HIS 3 0.900 18.273 -14.892 -6.975 -99.200 -91.000 HIS 4 0.900 21.397 -10.492 -0.814 -99.200 -91.000 HIS 5 0.900 26.676 -15.425 -1.005 -99.200 -91.000 HIS 6 0.900 28.128 -11.307 4.089 -99.200 -91.000 HIS 7 0.900 25.221 -6.893 6.183 -99.200 -91.000 PHE 15 1.000 8.602 1.474 5.416 -99.200 -91.000 PHE 31 1.000 3.931 -6.396 -11.794 -99.200 -91.000 HIS 33 0.900 -3.484 -12.038 -5.684 -99.200 -91.000 PHE 38 1.000 8.392 -13.951 -2.682 -99.200 -91.000 TYR 42 0.840 10.573 -15.192 3.568 -99.200 -91.000 TYR 43 0.840 7.186 -11.025 7.607 -99.200 -91.000 PHE 46 1.000 8.612 -21.760 12.390 -99.200 -91.000 TYR 56 0.840 13.746 1.921 11.974 -99.200 -91.000 PHE 60 1.000 7.614 -1.831 9.662 -99.200 -91.000 TYR 63 0.840 6.032 6.757 11.236 -99.200 -91.000 HIS 70 0.900 -7.437 9.036 7.394 -99.200 -91.000 PHE 82 1.000 -7.070 2.994 -15.089 -99.200 -91.000 PHE 87 1.000 -6.244 3.817 -4.963 -99.200 -91.000 HIS 89 0.900 1.251 -2.855 -1.727 -99.200 -91.000 HIS 94 0.900 -11.191 -9.056 3.641 -99.200 -91.000 PHE 109 1.000 -19.933 7.894 -15.796 -99.200 -91.000 PHE 112 1.000 -10.892 8.574 -5.069 -99.200 -91.000 PHE 115 1.000 -9.358 14.110 -2.874 -99.200 -91.000 PHE 119 1.000 -3.875 11.671 -0.626 -99.200 -91.000 TYR 122 0.840 1.899 17.290 -2.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0sA3 GLY 1 HA2 -0.02 -0.04 0.15 -0.51 4.01 3.59 2k0sA3 GLY 1 HA3 0.02 -0.05 0.13 -0.51 4.01 3.60 2k0sA3 HIS 2 H -0.55 0.10 -0.05 -0.55 8.41 7.36 2k0sA3 HIS 2 HA -0.14 0.06 0.47 -0.75 4.63 4.27 2k0sA3 HIS 2 HB3 -0.20 -0.06 0.02 -0.04 3.20 2.92 2k0sA3 HIS 2 HD2 -0.04 0.03 -0.02 -0.04 6.97 6.90 2k0sA3 HIS 2 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 2k0sA3 HIS 2 HB2 -0.12 0.24 -0.10 -0.04 3.26 3.25 2k0sA3 HIS 3 H -0.01 0.28 0.14 -0.55 8.41 8.27 2k0sA3 HIS 3 HA -0.13 0.11 0.75 -0.75 4.63 4.61 2k0sA3 HIS 3 HB3 0.07 0.02 0.11 -0.04 3.20 3.35 2k0sA3 HIS 3 HD2 0.03 0.03 -0.09 -0.04 6.97 6.90 2k0sA3 HIS 3 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 2k0sA3 HIS 3 HB2 0.06 0.03 0.00 -0.04 3.26 3.31 2k0sA3 HIS 4 H 0.32 0.09 0.12 -0.55 8.41 8.39 2k0sA3 HIS 4 HA 0.09 0.23 0.79 -0.75 4.63 4.98 2k0sA3 HIS 4 HB3 -0.06 0.03 0.01 -0.04 3.20 3.13 2k0sA3 HIS 4 HD2 -0.08 0.03 -0.05 -0.04 6.97 6.82 2k0sA3 HIS 4 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 2k0sA3 HIS 4 HB2 -0.09 -0.05 0.11 -0.04 3.26 3.19 2k0sA3 HIS 5 H -0.30 0.14 -0.01 -0.55 8.41 7.70 2k0sA3 HIS 5 HA -0.24 0.05 0.49 -0.75 4.63 4.17 2k0sA3 HIS 5 HB3 -0.02 0.18 -0.00 -0.04 3.20 3.32 2k0sA3 HIS 5 HD2 0.04 0.07 -0.27 -0.04 6.97 6.76 2k0sA3 HIS 5 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.72 2k0sA3 HIS 5 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 2k0sA3 HIS 6 H -0.29 0.28 0.14 -0.55 8.41 7.99 2k0sA3 HIS 6 HA -0.06 0.08 0.36 -0.75 4.63 4.26 2k0sA3 HIS 6 HB3 -0.18 0.08 0.05 -0.04 3.20 3.10 2k0sA3 HIS 6 HD2 -0.01 0.12 0.19 -0.04 6.97 7.22 2k0sA3 HIS 6 HE1 0.06 0.00 0.04 -0.04 7.75 7.80 2k0sA3 HIS 6 HB2 -0.23 -0.03 -0.44 -0.04 3.26 2.52 2k0sA3 HIS 7 H -0.14 0.13 0.14 -0.55 8.41 7.99 2k0sA3 HIS 7 HA -0.07 0.00 0.38 -0.75 4.63 4.19 2k0sA3 HIS 7 HB3 -0.15 0.05 0.13 -0.04 3.20 3.19 2k0sA3 HIS 7 HD2 0.11 0.01 0.06 -0.04 6.97 7.09 2k0sA3 HIS 7 HE1 0.03 0.02 -0.09 -0.04 7.75 7.68 2k0sA3 HIS 7 HB2 -0.04 -0.03 0.05 -0.04 3.26 3.20 2k0sA3 LEU 8 H 0.08 -0.02 0.15 -0.55 8.37 8.04 2k0sA3 LEU 8 HA 0.03 0.10 0.37 -0.75 4.35 4.09 2k0sA3 LEU 8 HB3 0.05 0.01 -0.14 -0.04 1.64 1.51 2k0sA3 LEU 8 HG 0.07 -0.11 0.02 -0.04 1.64 1.58 2k0sA3 LEU 8 HD13 0.14 0.02 -0.01 -0.04 0.93 1.04 2k0sA3 LEU 8 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.76 2k0sA3 LEU 8 HB2 0.05 0.29 0.12 -0.04 1.64 2.06 2k0sA3 GLU 9 H 0.06 0.14 0.15 -0.55 8.60 8.40 2k0sA3 GLU 9 HA 0.07 -0.00 0.57 -0.75 4.29 4.17 2k0sA3 GLU 9 HB3 0.06 0.03 0.21 -0.04 1.99 2.24 2k0sA3 GLU 9 HG3 0.06 -0.03 0.10 -0.04 2.34 2.42 2k0sA3 GLU 9 HB2 0.04 0.06 0.25 -0.04 2.09 2.40 2k0sA3 GLU 9 HG2 0.09 -0.01 0.05 -0.04 2.34 2.43 2k0sA3 ASP 10 H 0.07 0.65 -0.13 -0.55 8.40 8.43 2k0sA3 ASP 10 HA 0.03 0.20 0.73 -0.75 4.63 4.83 2k0sA3 ASP 10 HB3 0.05 -0.04 -0.28 -0.04 2.70 2.39 2k0sA3 ASP 10 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 2k0sA3 ALA 11 H 0.05 -0.02 0.19 -0.55 8.40 8.08 2k0sA3 ALA 11 HA 0.02 0.20 0.71 -0.75 4.34 4.51 2k0sA3 ALA 11 HB3 0.05 0.05 0.02 -0.04 1.41 1.50 2k0sA3 ASP 12 H 0.06 -0.03 0.03 -0.55 8.40 7.91 2k0sA3 ASP 12 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 2k0sA3 ASP 12 HB3 -0.15 0.30 0.24 -0.04 2.70 3.06 2k0sA3 ASP 12 HB2 -0.06 -0.02 -0.18 -0.04 2.71 2.41 2k0sA3 ALA 13 H 0.11 0.14 0.13 -0.55 8.40 8.23 2k0sA3 ALA 13 HA 0.07 0.20 0.44 -0.75 4.34 4.30 2k0sA3 ALA 13 HB3 0.11 0.05 0.04 -0.04 1.41 1.56 2k0sA3 GLU 14 H 0.17 0.05 -0.10 -0.55 8.60 8.17 2k0sA3 GLU 14 HA 0.08 0.12 0.36 -0.75 4.29 4.09 2k0sA3 GLU 14 HB3 0.30 -0.09 0.09 -0.04 1.99 2.25 2k0sA3 GLU 14 HG3 -0.22 0.09 -0.00 -0.04 2.34 2.17 2k0sA3 GLU 14 HB2 0.25 0.07 0.12 -0.04 2.09 2.49 2k0sA3 GLU 14 HG2 0.10 -0.02 -0.09 -0.04 2.34 2.29 2k0sA3 PHE 15 H 0.14 0.10 -0.20 -0.55 8.34 7.83 2k0sA3 PHE 15 HA 0.18 0.04 0.34 -0.75 4.62 4.43 2k0sA3 PHE 15 HB3 -0.18 0.18 0.06 -0.04 3.06 3.08 2k0sA3 PHE 15 HD2 0.13 0.01 0.01 -0.04 7.28 7.38 2k0sA3 PHE 15 HE2 0.10 0.02 -0.02 -0.04 7.38 7.44 2k0sA3 PHE 15 HZ 0.12 0.03 -0.02 -0.04 7.32 7.41 2k0sA3 PHE 15 HB2 -0.56 -0.06 0.09 -0.04 3.15 2.58 2k0sA3 ASP 16 H 0.07 0.17 -0.47 -0.55 8.40 7.63 2k0sA3 ASP 16 HA -0.15 0.07 0.46 -0.75 4.63 4.25 2k0sA3 ASP 16 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 2k0sA3 ASP 16 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 2k0sA3 ILE 17 H 0.04 0.59 -0.05 -0.55 8.25 8.29 2k0sA3 ILE 17 HA 0.03 0.04 0.44 -0.75 4.18 3.94 2k0sA3 ILE 17 HB 0.06 0.06 0.22 -0.04 1.89 2.19 2k0sA3 ILE 17 HG13 0.05 0.11 0.03 -0.04 1.21 1.37 2k0sA3 ILE 17 HG23 0.09 -0.02 -0.09 -0.04 0.93 0.88 2k0sA3 ILE 17 HD13 0.06 -0.07 -0.26 -0.04 0.88 0.57 2k0sA3 ILE 17 HG12 0.06 -0.00 -0.01 -0.04 1.49 1.50 2k0sA3 VAL 18 H 0.07 0.57 0.03 -0.55 8.24 8.36 2k0sA3 VAL 18 HA 0.12 0.01 0.35 -0.75 4.13 3.86 2k0sA3 VAL 18 HB 0.15 -0.02 -0.06 -0.04 2.12 2.15 2k0sA3 VAL 18 HG13 0.23 -0.01 -0.03 -0.04 0.97 1.12 2k0sA3 VAL 18 HG23 0.18 0.02 0.01 -0.04 0.95 1.13 2k0sA3 ILE 19 H -0.13 0.43 -0.36 -0.55 8.25 7.64 2k0sA3 ILE 19 HA -0.18 -0.02 0.39 -0.75 4.18 3.61 2k0sA3 ILE 19 HB -0.30 0.09 0.27 -0.04 1.89 1.91 2k0sA3 ILE 19 HG13 -1.09 -0.05 -0.01 -0.04 1.21 0.01 2k0sA3 ILE 19 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2k0sA3 ILE 19 HD13 -0.25 -0.02 0.03 -0.04 0.88 0.59 2k0sA3 ILE 19 HG12 -0.95 0.03 0.11 -0.04 1.49 0.64 2k0sA3 GLY 20 H -0.08 0.60 -0.05 -0.55 8.43 8.35 2k0sA3 GLY 20 HA2 -0.04 0.09 0.41 -0.51 4.01 3.95 2k0sA3 GLY 20 HA3 -0.03 0.09 0.34 -0.51 4.01 3.91 2k0sA3 ASN 21 H -0.02 0.58 -0.14 -0.55 8.53 8.41 2k0sA3 ASN 21 HA 0.07 0.03 0.41 -0.75 4.76 4.52 2k0sA3 ASN 21 HB3 0.19 -0.10 0.03 -0.04 2.79 2.87 2k0sA3 ASN 21 HD21 0.13 -0.04 -0.22 -0.04 7.03 6.86 2k0sA3 ASN 21 HD22 0.08 -0.05 -0.04 -0.04 7.74 7.69 2k0sA3 ASN 21 HB2 0.09 0.09 0.07 -0.04 2.88 3.09 2k0sA3 ILE 22 H -0.17 0.46 -0.52 -0.55 8.25 7.48 2k0sA3 ILE 22 HA -0.28 -0.08 0.52 -0.75 4.18 3.58 2k0sA3 ILE 22 HB -0.17 0.28 0.27 -0.04 1.89 2.22 2k0sA3 ILE 22 HG13 -0.14 -0.04 -0.07 -0.04 1.21 0.92 2k0sA3 ILE 22 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.64 2k0sA3 ILE 22 HD13 -0.07 -0.07 -0.01 -0.04 0.88 0.69 2k0sA3 ILE 22 HG12 -0.86 0.09 0.00 -0.04 1.49 0.67 2k0sA3 GLU 23 H -0.06 0.57 -0.06 -0.55 8.60 8.50 2k0sA3 GLU 23 HA -0.01 -0.03 0.40 -0.75 4.29 3.90 2k0sA3 GLU 23 HB3 -0.03 0.04 -0.07 -0.04 1.99 1.89 2k0sA3 GLU 23 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.19 2k0sA3 GLU 23 HB2 -0.01 -0.01 -0.17 -0.04 2.09 1.86 2k0sA3 GLU 23 HG2 -0.03 0.02 0.19 -0.04 2.34 2.47 2k0sA3 ASP 24 H -0.00 0.23 -0.45 -0.55 8.40 7.63 2k0sA3 ASP 24 HA -0.01 0.21 0.70 -0.75 4.63 4.77 2k0sA3 ASP 24 HB3 0.03 -0.07 -0.04 -0.04 2.70 2.58 2k0sA3 ASP 24 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 2k0sA3 ILE 25 H 0.05 0.67 -0.02 -0.55 8.25 8.40 2k0sA3 ILE 25 HA 0.09 0.08 0.42 -0.75 4.18 4.02 2k0sA3 ILE 25 HB 0.21 0.11 0.19 -0.04 1.89 2.36 2k0sA3 ILE 25 HG13 0.24 -0.06 0.13 -0.04 1.21 1.47 2k0sA3 ILE 25 HG23 0.06 -0.05 0.15 -0.04 0.93 1.05 2k0sA3 ILE 25 HD13 0.18 -0.02 -0.18 -0.04 0.88 0.82 2k0sA3 ILE 25 HG12 0.15 0.20 -0.05 -0.04 1.49 1.75 2k0sA3 ILE 26 H 0.05 0.29 -0.80 -0.55 8.25 7.24 2k0sA3 ILE 26 HA 0.12 -0.21 -0.23 -0.75 4.18 3.11 2k0sA3 ILE 26 HB 0.06 -0.11 -0.01 -0.04 1.89 1.79 2k0sA3 ILE 26 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 2k0sA3 ILE 26 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 2k0sA3 ILE 26 HD13 -0.00 -0.06 -0.18 -0.04 0.88 0.60 2k0sA3 ILE 26 HG12 0.03 0.00 -0.52 -0.04 1.49 0.96 2k0sA3 MET 27 H 0.01 0.40 -0.88 -0.55 8.47 7.44 2k0sA3 MET 27 HA 0.04 0.14 0.69 -0.75 4.52 4.65 2k0sA3 MET 27 HB3 -0.10 -0.09 -0.04 -0.04 2.03 1.77 2k0sA3 MET 27 HG3 -0.05 0.01 0.01 -0.04 2.56 2.50 2k0sA3 MET 27 HE3 -0.05 -0.01 -0.00 -0.04 2.10 2.00 2k0sA3 MET 27 HB2 -0.08 0.24 0.12 -0.04 2.15 2.38 2k0sA3 MET 27 HG2 -0.00 0.01 -0.05 -0.04 2.63 2.55 2k0sA3 GLU 28 H 0.00 0.36 0.04 -0.55 8.60 8.45 2k0sA3 GLU 28 HA 0.01 0.00 0.62 -0.75 4.29 4.17 2k0sA3 GLU 28 HB3 0.00 -0.22 0.01 -0.04 1.99 1.74 2k0sA3 GLU 28 HG3 -0.06 0.21 0.24 -0.04 2.34 2.69 2k0sA3 GLU 28 HB2 -0.11 0.09 -0.27 -0.04 2.09 1.76 2k0sA3 GLU 28 HG2 -0.02 -0.21 0.12 -0.04 2.34 2.20 2k0sA3 ASP 29 H 0.05 0.16 0.19 -0.55 8.40 8.25 2k0sA3 ASP 29 HA 0.12 0.13 0.50 -0.75 4.63 4.62 2k0sA3 ASP 29 HB3 0.03 0.07 0.01 -0.04 2.70 2.76 2k0sA3 ASP 29 HB2 0.03 -0.08 0.10 -0.04 2.71 2.72 2k0sA3 GLU 30 H 0.08 0.08 -0.11 -0.55 8.60 8.10 2k0sA3 GLU 30 HA 0.12 0.09 0.36 -0.75 4.29 4.10 2k0sA3 GLU 30 HB3 0.08 0.01 0.10 -0.04 1.99 2.14 2k0sA3 GLU 30 HG3 0.28 0.01 -0.04 -0.04 2.34 2.55 2k0sA3 GLU 30 HB2 0.14 0.10 -0.02 -0.04 2.09 2.27 2k0sA3 GLU 30 HG2 0.08 -0.14 0.00 -0.04 2.34 2.25 2k0sA3 PHE 31 H 0.33 0.20 -0.37 -0.55 8.34 7.95 2k0sA3 PHE 31 HA 0.02 0.05 0.36 -0.75 4.62 4.30 2k0sA3 PHE 31 HB3 0.05 0.01 -0.05 -0.04 3.06 3.03 2k0sA3 PHE 31 HD2 0.01 -0.06 -0.04 -0.04 7.28 7.15 2k0sA3 PHE 31 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 2k0sA3 PHE 31 HZ -0.01 0.03 -0.02 -0.04 7.32 7.29 2k0sA3 PHE 31 HB2 0.04 0.18 0.11 -0.04 3.15 3.44 2k0sA3 GLN 32 H 0.21 0.33 -0.32 -0.55 8.47 8.15 2k0sA3 GLN 32 HA 0.20 0.00 0.44 -0.75 4.36 4.25 2k0sA3 GLN 32 HB3 0.15 0.09 0.26 -0.04 2.02 2.48 2k0sA3 GLN 32 HG3 -0.16 0.09 0.07 -0.04 2.39 2.34 2k0sA3 GLN 32 HE21 -0.01 -0.03 -0.41 -0.04 6.97 6.49 2k0sA3 GLN 32 HE22 -0.01 -0.09 -0.17 -0.04 7.69 7.37 2k0sA3 GLN 32 HB2 0.21 -0.07 0.14 -0.04 2.15 2.39 2k0sA3 GLN 32 HG2 -0.05 -0.00 -0.64 -0.04 2.40 1.67 2k0sA3 HIS 33 H 0.15 0.37 -0.13 -0.55 8.41 8.26 2k0sA3 HIS 33 HA -0.03 0.02 0.36 -0.75 4.63 4.23 2k0sA3 HIS 33 HB3 0.00 0.17 0.18 -0.04 3.20 3.51 2k0sA3 HIS 33 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2k0sA3 HIS 33 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.65 2k0sA3 HIS 33 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.29 2k0sA3 LEU 34 H -0.04 0.33 -0.21 -0.55 8.37 7.91 2k0sA3 LEU 34 HA -0.27 0.07 0.42 -0.75 4.35 3.82 2k0sA3 LEU 34 HB3 -0.23 0.03 0.03 -0.04 1.64 1.43 2k0sA3 LEU 34 HG -0.18 0.00 0.02 -0.04 1.64 1.44 2k0sA3 LEU 34 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 2k0sA3 LEU 34 HD23 -0.25 0.00 -0.02 -0.04 0.89 0.58 2k0sA3 LEU 34 HB2 -0.19 0.03 0.13 -0.04 1.64 1.58 2k0sA3 GLN 35 H -0.05 0.57 0.03 -0.55 8.47 8.48 2k0sA3 GLN 35 HA -0.00 0.02 0.38 -0.75 4.36 4.01 2k0sA3 GLN 35 HB3 0.10 -0.05 0.01 -0.04 2.02 2.03 2k0sA3 GLN 35 HG3 0.10 -0.06 0.01 -0.04 2.39 2.39 2k0sA3 GLN 35 HE21 -0.11 0.00 0.00 -0.04 6.97 6.82 2k0sA3 GLN 35 HE22 -0.12 0.01 -0.01 -0.04 7.69 7.53 2k0sA3 GLN 35 HB2 0.11 0.01 0.17 -0.04 2.15 2.40 2k0sA3 GLN 35 HG2 -0.06 0.19 0.15 -0.04 2.40 2.64 2k0sA3 GLN 36 H 0.03 0.77 -0.03 -0.55 8.47 8.69 2k0sA3 GLN 36 HA 0.03 -0.07 0.34 -0.75 4.36 3.92 2k0sA3 GLN 36 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 2k0sA3 GLN 36 HG3 -0.09 0.02 -0.09 -0.04 2.39 2.18 2k0sA3 GLN 36 HE21 -0.01 -0.03 -0.12 -0.04 6.97 6.78 2k0sA3 GLN 36 HE22 0.02 0.05 -0.09 -0.04 7.69 7.63 2k0sA3 GLN 36 HB2 -0.09 0.11 0.10 -0.04 2.15 2.23 2k0sA3 GLN 36 HG2 -0.03 -0.10 -0.00 -0.04 2.40 2.24 2k0sA3 SER 37 H 0.03 0.55 -0.21 -0.55 8.46 8.28 2k0sA3 SER 37 HA 0.05 -0.04 0.36 -0.75 4.49 4.12 2k0sA3 SER 37 HB3 -0.07 0.20 0.20 -0.04 3.93 4.22 2k0sA3 SER 37 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 2k0sA3 PHE 38 H 0.16 0.46 -0.45 -0.55 8.34 7.96 2k0sA3 PHE 38 HA 0.00 0.01 0.43 -0.75 4.62 4.31 2k0sA3 PHE 38 HB3 -0.03 0.07 0.21 -0.04 3.06 3.27 2k0sA3 PHE 38 HD2 -0.05 -0.00 -0.00 -0.04 7.28 7.19 2k0sA3 PHE 38 HE2 -0.09 -0.01 -0.01 -0.04 7.38 7.23 2k0sA3 PHE 38 HZ -0.11 0.00 -0.01 -0.04 7.32 7.16 2k0sA3 PHE 38 HB2 -0.05 0.08 0.16 -0.04 3.15 3.30 2k0sA3 MET 39 H 0.12 0.50 0.04 -0.55 8.47 8.58 2k0sA3 MET 39 HA -0.04 0.01 0.49 -0.75 4.52 4.22 2k0sA3 MET 39 HB3 -0.13 -0.01 -0.06 -0.04 2.03 1.79 2k0sA3 MET 39 HG3 -0.13 -0.05 0.02 -0.04 2.56 2.36 2k0sA3 MET 39 HE3 -0.20 0.00 -0.06 -0.04 2.10 1.81 2k0sA3 MET 39 HB2 0.02 0.11 0.14 -0.04 2.15 2.38 2k0sA3 MET 39 HG2 -0.03 -0.05 0.01 -0.04 2.63 2.52 2k0sA3 GLU 40 H 0.03 0.79 -0.04 -0.55 8.60 8.83 2k0sA3 GLU 40 HA 0.03 -0.02 0.35 -0.75 4.29 3.90 2k0sA3 GLU 40 HB3 0.04 0.06 0.11 -0.04 1.99 2.17 2k0sA3 GLU 40 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.30 2k0sA3 GLU 40 HB2 0.03 0.05 0.00 -0.04 2.09 2.13 2k0sA3 GLU 40 HG2 0.04 -0.04 0.00 -0.04 2.34 2.30 2k0sA3 LYS 41 H 0.04 0.59 -0.18 -0.55 8.42 8.32 2k0sA3 LYS 41 HA 0.03 0.05 0.48 -0.75 4.32 4.13 2k0sA3 LYS 41 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2k0sA3 LYS 41 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2k0sA3 LYS 41 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2k0sA3 LYS 41 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2k0sA3 LYS 41 HB2 0.04 0.09 0.15 -0.04 1.87 2.10 2k0sA3 LYS 41 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 2k0sA3 LYS 41 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2k0sA3 LYS 41 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2k0sA3 TYR 42 H 0.05 0.52 -0.07 -0.55 8.29 8.23 2k0sA3 TYR 42 HA -0.06 0.01 0.39 -0.75 4.56 4.15 2k0sA3 TYR 42 HB3 -0.08 -0.02 0.18 -0.04 2.98 3.02 2k0sA3 TYR 42 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 2k0sA3 TYR 42 HE2 0.04 -0.04 -0.00 -0.04 6.85 6.81 2k0sA3 TYR 42 HB2 -0.40 0.15 0.18 -0.04 3.06 2.95 2k0sA3 TYR 43 H 0.25 0.70 -0.26 -0.55 8.29 8.43 2k0sA3 TYR 43 HA -0.08 -0.07 0.50 -0.75 4.56 4.15 2k0sA3 TYR 43 HB3 0.02 0.04 -0.13 -0.04 2.98 2.87 2k0sA3 TYR 43 HD2 0.11 -0.01 -0.18 -0.04 7.15 7.03 2k0sA3 TYR 43 HE2 0.16 -0.15 -0.04 -0.04 6.85 6.78 2k0sA3 TYR 43 HB2 0.05 0.25 0.11 -0.04 3.06 3.43 2k0sA3 LEU 44 H 0.11 0.52 -0.02 -0.55 8.37 8.43 2k0sA3 LEU 44 HA 0.00 0.01 0.33 -0.75 4.35 3.94 2k0sA3 LEU 44 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2k0sA3 LEU 44 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 2k0sA3 LEU 44 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2k0sA3 LEU 44 HD23 0.06 -0.00 0.06 -0.04 0.89 0.96 2k0sA3 LEU 44 HB2 0.03 0.17 0.26 -0.04 1.64 2.05 2k0sA3 GLU 45 H -0.02 0.31 -0.73 -0.55 8.60 7.61 2k0sA3 GLU 45 HA -0.05 -0.02 0.39 -0.75 4.29 3.86 2k0sA3 GLU 45 HB3 -0.10 -0.02 0.08 -0.04 1.99 1.91 2k0sA3 GLU 45 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 2k0sA3 GLU 45 HB2 -0.04 0.16 0.13 -0.04 2.09 2.29 2k0sA3 GLU 45 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 2k0sA3 PHE 46 H -0.06 0.31 -0.13 -0.55 8.34 7.91 2k0sA3 PHE 46 HA -0.09 0.06 0.36 -0.75 4.62 4.20 2k0sA3 PHE 46 HB3 -0.12 -0.10 -0.09 -0.04 3.06 2.71 2k0sA3 PHE 46 HD2 -0.06 -0.01 0.07 -0.04 7.28 7.24 2k0sA3 PHE 46 HE2 -0.04 -0.05 0.04 -0.04 7.38 7.30 2k0sA3 PHE 46 HZ -0.03 -0.05 0.03 -0.04 7.32 7.23 2k0sA3 PHE 46 HB2 -0.12 -0.03 -0.45 -0.04 3.15 2.51 2k0sA3 ASP 47 H -0.14 0.07 0.25 -0.55 8.40 8.03 2k0sA3 ASP 47 HA -0.19 -0.05 0.44 -0.75 4.63 4.08 2k0sA3 ASP 47 HB3 -0.97 -0.01 0.02 -0.04 2.70 1.70 2k0sA3 ASP 47 HB2 -0.39 0.16 0.24 -0.04 2.71 2.68 2k0sA3 ASP 48 H -0.29 0.02 0.22 -0.55 8.40 7.81 2k0sA3 ASP 48 HA -0.15 0.26 0.90 -0.75 4.63 4.89 2k0sA3 ASP 48 HB3 -0.05 0.10 0.04 -0.04 2.70 2.74 2k0sA3 ASP 48 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.76 2k0sA3 SER 49 H 0.02 0.18 0.12 -0.55 8.46 8.24 2k0sA3 SER 49 HA 0.30 0.12 0.91 -0.75 4.49 5.06 2k0sA3 SER 49 HB3 0.25 -0.16 0.18 -0.04 3.93 4.16 2k0sA3 SER 49 HB2 0.13 0.09 0.06 -0.04 3.95 4.19 2k0sA3 GLU 50 H 0.16 0.11 0.16 -0.55 8.60 8.48 2k0sA3 GLU 50 HA 0.06 -0.00 0.37 -0.75 4.29 3.96 2k0sA3 GLU 50 HB3 0.06 0.27 0.26 -0.04 1.99 2.54 2k0sA3 GLU 50 HG3 0.03 -0.01 0.10 -0.04 2.34 2.42 2k0sA3 GLU 50 HB2 0.04 -0.07 -0.24 -0.04 2.09 1.78 2k0sA3 GLU 50 HG2 0.03 0.02 0.07 -0.04 2.34 2.43 2k0sA3 GLU 51 H 0.30 -0.09 -0.29 -0.55 8.60 7.97 2k0sA3 GLU 51 HA 0.17 -0.04 0.21 -0.75 4.29 3.88 2k0sA3 GLU 51 HB3 0.16 -0.14 0.01 -0.04 1.99 1.98 2k0sA3 GLU 51 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 2k0sA3 GLU 51 HB2 0.34 0.06 -0.40 -0.04 2.09 2.05 2k0sA3 GLU 51 HG2 0.11 -0.07 -0.08 -0.04 2.34 2.26 2k0sA3 ASN 52 H 0.10 0.01 0.03 -0.55 8.53 8.11 2k0sA3 ASN 52 HA 0.05 0.32 0.75 -0.75 4.76 5.12 2k0sA3 ASN 52 HB3 0.04 -0.05 0.08 -0.04 2.79 2.82 2k0sA3 ASN 52 HD21 0.01 -0.04 0.09 -0.04 7.03 7.05 2k0sA3 ASN 52 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 2k0sA3 ASN 52 HB2 0.04 0.02 -0.18 -0.04 2.88 2.71 2k0sA3 LYS 53 H 0.09 0.12 0.02 -0.55 8.42 8.10 2k0sA3 LYS 53 HA 0.03 0.33 0.94 -0.75 4.32 4.87 2k0sA3 LYS 53 HB3 0.12 -0.34 0.09 -0.04 1.79 1.62 2k0sA3 LYS 53 HG3 -0.03 0.07 -0.03 -0.04 1.46 1.43 2k0sA3 LYS 53 HD3 0.01 -0.32 0.17 -0.04 1.68 1.49 2k0sA3 LYS 53 HE3 -0.07 0.10 0.06 -0.04 2.99 3.04 2k0sA3 LYS 53 HB2 0.15 -0.02 -0.01 -0.04 1.87 1.95 2k0sA3 LYS 53 HG2 -0.01 0.19 0.10 -0.04 1.46 1.70 2k0sA3 LYS 53 HD2 -0.18 0.08 0.06 -0.04 1.69 1.61 2k0sA3 LYS 53 HE2 -0.03 -0.01 0.11 -0.04 2.99 3.01 2k0sA3 LEU 54 H 0.03 0.12 0.19 -0.55 8.37 8.16 2k0sA3 LEU 54 HA 0.03 0.27 0.68 -0.75 4.35 4.57 2k0sA3 LEU 54 HB3 0.02 0.09 0.04 -0.04 1.64 1.75 2k0sA3 LEU 54 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 2k0sA3 LEU 54 HD13 0.00 0.01 0.05 -0.04 0.93 0.96 2k0sA3 LEU 54 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2k0sA3 LEU 54 HB2 0.02 -0.11 0.23 -0.04 1.64 1.74 2k0sA3 SER 55 H 0.05 0.06 0.18 -0.55 8.46 8.21 2k0sA3 SER 55 HA 0.04 0.26 0.77 -0.75 4.49 4.81 2k0sA3 SER 55 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 2k0sA3 SER 55 HB2 0.03 0.08 0.10 -0.04 3.95 4.13 2k0sA3 TYR 56 H 0.17 -0.05 -0.02 -0.55 8.29 7.84 2k0sA3 TYR 56 HA -0.06 0.16 0.42 -0.75 4.56 4.34 2k0sA3 TYR 56 HB3 -0.02 -0.01 -0.12 -0.04 2.98 2.79 2k0sA3 TYR 56 HD2 -0.08 -0.06 -0.09 -0.04 7.15 6.88 2k0sA3 TYR 56 HE2 -0.08 0.07 -0.02 -0.04 6.85 6.78 2k0sA3 TYR 56 HB2 -0.02 -0.05 0.10 -0.04 3.06 3.04 2k0sA3 THR 57 H 0.12 -0.00 -0.54 -0.55 8.28 7.30 2k0sA3 THR 57 HA 0.15 -0.02 0.20 -0.75 4.39 3.97 2k0sA3 THR 57 HB 0.06 0.18 -0.02 -0.04 4.32 4.51 2k0sA3 THR 57 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.11 2k0sA3 PRO 58 HA -0.00 0.08 0.43 -0.51 4.44 4.45 2k0sA3 PRO 58 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2k0sA3 PRO 58 HG3 0.02 0.18 0.17 -0.04 2.03 2.36 2k0sA3 PRO 58 HD3 0.04 0.31 0.01 -0.04 3.65 3.96 2k0sA3 PRO 58 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 2k0sA3 PRO 58 HG2 0.01 0.08 0.15 -0.04 2.03 2.23 2k0sA3 PRO 58 HD2 0.05 -0.35 -0.85 -0.04 3.68 2.49 2k0sA3 ILE 59 H -0.04 0.52 -0.09 -0.55 8.25 8.09 2k0sA3 ILE 59 HA -0.10 0.02 0.35 -0.75 4.18 3.69 2k0sA3 ILE 59 HB -0.11 0.19 0.18 -0.04 1.89 2.10 2k0sA3 ILE 59 HG13 -0.22 -0.02 0.08 -0.04 1.21 1.01 2k0sA3 ILE 59 HG23 -0.37 -0.03 -0.08 -0.04 0.93 0.41 2k0sA3 ILE 59 HD13 -0.14 -0.00 -0.01 -0.04 0.88 0.69 2k0sA3 ILE 59 HG12 -1.01 -0.02 -0.01 -0.04 1.49 0.42 2k0sA3 PHE 60 H -0.07 0.38 -0.62 -0.55 8.34 7.48 2k0sA3 PHE 60 HA -0.46 0.04 0.49 -0.75 4.62 3.94 2k0sA3 PHE 60 HB3 -0.18 0.16 0.13 -0.04 3.06 3.13 2k0sA3 PHE 60 HD2 -0.33 0.02 -0.03 -0.04 7.28 6.91 2k0sA3 PHE 60 HE2 -0.02 -0.04 0.00 -0.04 7.38 7.28 2k0sA3 PHE 60 HZ 0.13 -0.04 -0.06 -0.04 7.32 7.31 2k0sA3 PHE 60 HB2 -0.47 -0.01 0.07 -0.04 3.15 2.70 2k0sA3 ASN 61 H -0.11 0.55 -0.01 -0.55 8.53 8.42 2k0sA3 ASN 61 HA -0.48 -0.03 0.42 -0.75 4.76 3.91 2k0sA3 ASN 61 HB3 -0.07 0.09 0.25 -0.04 2.79 3.02 2k0sA3 ASN 61 HD21 -0.15 -0.07 0.06 -0.04 7.03 6.83 2k0sA3 ASN 61 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 2k0sA3 ASN 61 HB2 -0.13 -0.05 0.17 -0.04 2.88 2.84 2k0sA3 GLU 62 H -0.05 0.78 -0.01 -0.55 8.60 8.77 2k0sA3 GLU 62 HA -0.01 0.02 0.36 -0.75 4.29 3.91 2k0sA3 GLU 62 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 2k0sA3 GLU 62 HG3 0.00 0.12 0.04 -0.04 2.34 2.47 2k0sA3 GLU 62 HB2 0.09 0.05 0.06 -0.04 2.09 2.25 2k0sA3 GLU 62 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2k0sA3 TYR 63 H 0.18 0.44 -0.29 -0.55 8.29 8.06 2k0sA3 TYR 63 HA -0.04 -0.01 0.39 -0.75 4.56 4.15 2k0sA3 TYR 63 HB3 -0.06 -0.07 0.02 -0.04 2.98 2.83 2k0sA3 TYR 63 HD2 -0.04 -0.07 0.04 -0.04 7.15 7.04 2k0sA3 TYR 63 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 2k0sA3 TYR 63 HB2 -0.12 0.21 0.31 -0.04 3.06 3.42 2k0sA3 ILE 64 H -0.06 0.63 -0.07 -0.55 8.25 8.19 2k0sA3 ILE 64 HA 0.07 -0.03 0.43 -0.75 4.18 3.90 2k0sA3 ILE 64 HB -0.25 0.12 0.13 -0.04 1.89 1.85 2k0sA3 ILE 64 HG13 -0.28 -0.10 0.01 -0.04 1.21 0.80 2k0sA3 ILE 64 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.85 2k0sA3 ILE 64 HD13 0.36 -0.02 0.00 -0.04 0.88 1.18 2k0sA3 ILE 64 HG12 -0.30 0.28 0.14 -0.04 1.49 1.58 2k0sA3 GLU 65 H -0.05 0.63 -0.23 -0.55 8.60 8.40 2k0sA3 GLU 65 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 2k0sA3 GLU 65 HB3 -0.04 0.26 0.15 -0.04 1.99 2.31 2k0sA3 GLU 65 HG3 -0.00 -0.07 -0.31 -0.04 2.34 1.92 2k0sA3 GLU 65 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.03 2k0sA3 GLU 65 HG2 -0.00 0.21 0.00 -0.04 2.34 2.50 2k0sA3 ILE 66 H -0.00 0.70 -0.12 -0.55 8.25 8.28 2k0sA3 ILE 66 HA 0.01 0.03 0.47 -0.75 4.18 3.93 2k0sA3 ILE 66 HB -0.07 0.12 0.23 -0.04 1.89 2.13 2k0sA3 ILE 66 HG13 -0.01 0.07 0.06 -0.04 1.21 1.30 2k0sA3 ILE 66 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.71 2k0sA3 ILE 66 HD13 -0.06 -0.06 -0.22 -0.04 0.88 0.50 2k0sA3 ILE 66 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.37 2k0sA3 LEU 67 H 0.01 0.59 0.04 -0.55 8.37 8.47 2k0sA3 LEU 67 HA 0.06 0.01 0.44 -0.75 4.35 4.11 2k0sA3 LEU 67 HB3 0.08 0.08 0.16 -0.04 1.64 1.92 2k0sA3 LEU 67 HG 0.11 -0.08 -0.01 -0.04 1.64 1.62 2k0sA3 LEU 67 HD13 0.11 0.00 -0.03 -0.04 0.93 0.98 2k0sA3 LEU 67 HD23 0.12 -0.01 -0.23 -0.04 0.89 0.72 2k0sA3 LEU 67 HB2 0.05 0.03 0.11 -0.04 1.64 1.80 2k0sA3 GLU 68 H 0.05 0.62 -0.10 -0.55 8.60 8.63 2k0sA3 GLU 68 HA 0.07 -0.09 0.36 -0.75 4.29 3.87 2k0sA3 GLU 68 HB3 0.03 0.12 0.15 -0.04 1.99 2.24 2k0sA3 GLU 68 HG3 0.04 -0.04 0.03 -0.04 2.34 2.32 2k0sA3 GLU 68 HB2 0.05 -0.03 0.13 -0.04 2.09 2.20 2k0sA3 GLU 68 HG2 0.02 0.02 -0.24 -0.04 2.34 2.10 2k0sA3 LYS 69 H 0.04 0.41 -0.49 -0.55 8.42 7.82 2k0sA3 LYS 69 HA 0.02 0.01 0.41 -0.75 4.32 4.01 2k0sA3 LYS 69 HB3 0.05 -0.07 0.02 -0.04 1.79 1.76 2k0sA3 LYS 69 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 2k0sA3 LYS 69 HD3 0.02 0.04 -0.14 -0.04 1.68 1.56 2k0sA3 LYS 69 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2k0sA3 LYS 69 HB2 0.05 0.19 0.32 -0.04 1.87 2.39 2k0sA3 LYS 69 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2k0sA3 LYS 69 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.51 2k0sA3 LYS 69 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2k0sA3 HIS 70 H 0.15 0.58 0.06 -0.55 8.41 8.65 2k0sA3 HIS 70 HA 0.00 0.05 0.43 -0.75 4.63 4.35 2k0sA3 HIS 70 HB3 0.02 -0.03 0.03 -0.04 3.20 3.18 2k0sA3 HIS 70 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 2k0sA3 HIS 70 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2k0sA3 HIS 70 HB2 0.01 0.15 0.19 -0.04 3.26 3.57 2k0sA3 LEU 71 H 0.13 0.69 0.02 -0.55 8.37 8.66 2k0sA3 LEU 71 HA 0.07 -0.04 0.37 -0.75 4.35 4.00 2k0sA3 LEU 71 HB3 0.09 -0.06 0.11 -0.04 1.64 1.74 2k0sA3 LEU 71 HG 0.14 -0.07 -0.01 -0.04 1.64 1.66 2k0sA3 LEU 71 HD13 0.18 -0.03 -0.03 -0.04 0.93 1.01 2k0sA3 LEU 71 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2k0sA3 LEU 71 HB2 0.12 0.09 0.12 -0.04 1.64 1.93 2k0sA3 GLU 72 H 0.04 0.44 -0.06 -0.55 8.60 8.48 2k0sA3 GLU 72 HA 0.00 -0.10 0.37 -0.75 4.29 3.80 2k0sA3 GLU 72 HB3 0.00 0.16 0.15 -0.04 1.99 2.26 2k0sA3 GLU 72 HG3 -0.00 -0.11 0.10 -0.04 2.34 2.28 2k0sA3 GLU 72 HB2 0.02 0.01 0.17 -0.04 2.09 2.24 2k0sA3 GLU 72 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.16 2k0sA3 GLN 73 H -0.02 0.49 -0.44 -0.55 8.47 7.96 2k0sA3 GLN 73 HA -0.04 -0.02 0.38 -0.75 4.36 3.93 2k0sA3 GLN 73 HB3 -0.15 0.14 0.20 -0.04 2.02 2.16 2k0sA3 GLN 73 HG3 -0.07 -0.04 0.06 -0.04 2.39 2.30 2k0sA3 GLN 73 HE21 -0.39 0.05 0.02 -0.04 6.97 6.62 2k0sA3 GLN 73 HE22 -0.26 -0.05 -0.01 -0.04 7.69 7.32 2k0sA3 GLN 73 HB2 -0.07 0.20 0.19 -0.04 2.15 2.43 2k0sA3 GLN 73 HG2 -0.10 -0.03 -0.11 -0.04 2.40 2.12 2k0sA3 GLN 74 H -0.05 0.62 -0.05 -0.55 8.47 8.45 2k0sA3 GLN 74 HA -0.03 0.06 0.49 -0.75 4.36 4.13 2k0sA3 GLN 74 HB3 -0.03 -0.11 -0.05 -0.04 2.02 1.79 2k0sA3 GLN 74 HG3 -0.13 0.03 0.01 -0.04 2.39 2.26 2k0sA3 GLN 74 HE21 -0.11 0.03 -0.02 -0.04 6.97 6.82 2k0sA3 GLN 74 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.53 2k0sA3 GLN 74 HB2 -0.05 0.16 0.20 -0.04 2.15 2.42 2k0sA3 GLN 74 HG2 -0.09 -0.02 0.01 -0.04 2.40 2.25 2k0sA3 LEU 75 H 0.02 0.81 0.02 -0.55 8.37 8.68 2k0sA3 LEU 75 HA 0.08 -0.12 0.35 -0.75 4.35 3.91 2k0sA3 LEU 75 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.47 2k0sA3 LEU 75 HG -0.15 0.12 -0.01 -0.04 1.64 1.56 2k0sA3 LEU 75 HD13 -0.81 -0.08 -0.26 -0.04 0.93 -0.26 2k0sA3 LEU 75 HD23 0.16 0.08 -0.09 -0.04 0.89 1.00 2k0sA3 LEU 75 HB2 -0.02 0.14 0.16 -0.04 1.64 1.87 2k0sA3 VAL 76 H -0.00 0.65 -0.18 -0.55 8.24 8.15 2k0sA3 VAL 76 HA -0.00 0.05 0.52 -0.75 4.13 3.94 2k0sA3 VAL 76 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2k0sA3 VAL 76 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.90 2k0sA3 VAL 76 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2k0sA3 GLU 77 H 0.00 0.30 -0.26 -0.55 8.60 8.10 2k0sA3 GLU 77 HA -0.01 0.03 0.46 -0.75 4.29 4.01 2k0sA3 GLU 77 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.07 2k0sA3 GLU 77 HG3 -0.02 -0.01 0.17 -0.04 2.34 2.44 2k0sA3 GLU 77 HB2 -0.03 0.10 0.18 -0.04 2.09 2.31 2k0sA3 GLU 77 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2k0sA3 ARG 78 H 0.05 0.14 -0.76 -0.55 8.46 7.34 2k0sA3 ARG 78 HA -0.02 0.17 0.86 -0.75 4.34 4.60 2k0sA3 ARG 78 HB3 0.03 -0.11 -0.07 -0.04 1.80 1.61 2k0sA3 ARG 78 HG3 0.34 -0.10 -0.08 -0.04 1.67 1.79 2k0sA3 ARG 78 HD3 -0.76 -0.08 -0.05 -0.04 3.22 2.29 2k0sA3 ARG 78 HB2 0.28 0.08 0.07 -0.04 1.90 2.29 2k0sA3 ARG 78 HG2 0.04 0.14 -0.27 -0.04 1.67 1.54 2k0sA3 ARG 78 HD2 -0.14 -0.06 -0.02 -0.04 3.22 2.95 2k0sA3 ILE 79 H 0.14 0.17 0.17 -0.55 8.25 8.17 2k0sA3 ILE 79 HA 0.06 -0.08 0.42 -0.75 4.18 3.83 2k0sA3 ILE 79 HB 0.01 0.23 0.29 -0.04 1.89 2.38 2k0sA3 ILE 79 HG13 0.02 -0.03 -0.51 -0.04 1.21 0.65 2k0sA3 ILE 79 HG23 0.01 -0.06 -0.01 -0.04 0.93 0.82 2k0sA3 ILE 79 HD13 -0.00 -0.00 -0.00 -0.04 0.88 0.83 2k0sA3 ILE 79 HG12 0.00 -0.00 0.10 -0.04 1.49 1.55 2k0sA3 PRO 80 HA 0.04 0.26 0.36 -0.51 4.44 4.59 2k0sA3 PRO 80 HB3 0.13 0.11 0.11 -0.04 2.02 2.34 2k0sA3 PRO 80 HG3 0.92 0.01 0.05 -0.04 2.03 2.97 2k0sA3 PRO 80 HD3 0.48 0.14 0.11 -0.04 3.65 4.33 2k0sA3 PRO 80 HB2 0.30 -0.25 0.09 -0.04 2.28 2.38 2k0sA3 PRO 80 HG2 0.66 0.06 -0.00 -0.04 2.03 2.71 2k0sA3 PRO 80 HD2 0.27 0.11 0.20 -0.04 3.68 4.22 2k0sA3 GLY 81 H 0.15 0.12 -0.35 -0.55 8.43 7.80 2k0sA3 GLY 81 HA2 0.06 -0.04 0.18 -0.51 4.01 3.70 2k0sA3 GLY 81 HA3 0.10 0.24 0.19 -0.51 4.01 4.03 2k0sA3 PHE 82 H 0.29 0.45 -0.26 -0.55 8.34 8.27 2k0sA3 PHE 82 HA 0.09 0.05 0.42 -0.75 4.62 4.42 2k0sA3 PHE 82 HB3 0.11 -0.14 -0.02 -0.04 3.06 2.97 2k0sA3 PHE 82 HD2 0.06 0.02 -0.22 -0.04 7.28 7.10 2k0sA3 PHE 82 HE2 0.03 0.10 -0.02 -0.04 7.38 7.45 2k0sA3 PHE 82 HZ 0.02 0.04 -0.00 -0.04 7.32 7.34 2k0sA3 PHE 82 HB2 0.08 0.13 0.11 -0.04 3.15 3.42 2k0sA3 ASN 83 H -0.02 0.18 0.14 -0.55 8.53 8.28 2k0sA3 ASN 83 HA 0.37 0.01 0.48 -0.75 4.76 4.87 2k0sA3 ASN 83 HB3 0.16 0.02 -0.02 -0.04 2.79 2.91 2k0sA3 ASN 83 HD21 -0.09 0.32 0.15 -0.04 7.03 7.37 2k0sA3 ASN 83 HD22 -0.17 -0.03 0.15 -0.04 7.74 7.64 2k0sA3 ASN 83 HB2 0.15 0.30 -0.07 -0.04 2.88 3.22 2k0sA3 MET 84 H 0.40 0.49 0.14 -0.55 8.47 8.96 2k0sA3 MET 84 HA 0.12 0.19 0.40 -0.75 4.52 4.47 2k0sA3 MET 84 HB3 -0.04 0.02 -0.05 -0.04 2.03 1.92 2k0sA3 MET 84 HG3 0.09 -0.27 -0.13 -0.04 2.56 2.21 2k0sA3 MET 84 HE3 -0.10 0.04 -0.01 -0.04 2.10 1.98 2k0sA3 MET 84 HB2 -0.16 -0.05 -0.09 -0.04 2.15 1.81 2k0sA3 MET 84 HG2 0.25 0.22 -0.05 -0.04 2.63 3.01 2k0sA3 ASP 85 H 0.30 0.07 -0.28 -0.55 8.40 7.94 2k0sA3 ASP 85 HA 0.08 0.27 0.39 -0.75 4.63 4.62 2k0sA3 ASP 85 HB3 -0.06 0.26 0.10 -0.04 2.70 2.96 2k0sA3 ASP 85 HB2 0.05 -0.19 0.15 -0.04 2.71 2.68 2k0sA3 ALA 86 H 0.16 0.27 0.11 -0.55 8.40 8.39 2k0sA3 ALA 86 HA 0.21 0.12 0.42 -0.75 4.34 4.35 2k0sA3 ALA 86 HB3 0.08 0.07 0.11 -0.04 1.41 1.62 2k0sA3 PHE 87 H 0.53 0.08 -0.38 -0.55 8.34 8.01 2k0sA3 PHE 87 HA 0.08 0.09 0.25 -0.75 4.62 4.28 2k0sA3 PHE 87 HB3 0.04 0.02 0.00 -0.04 3.06 3.08 2k0sA3 PHE 87 HD2 0.02 -0.05 -0.32 -0.04 7.28 6.89 2k0sA3 PHE 87 HE2 0.17 0.00 0.01 -0.04 7.38 7.52 2k0sA3 PHE 87 HZ 0.17 0.08 -0.02 -0.04 7.32 7.51 2k0sA3 PHE 87 HB2 0.01 0.08 -0.02 -0.04 3.15 3.18 2k0sA3 THR 88 H 0.06 0.15 -0.74 -0.55 8.28 7.20 2k0sA3 THR 88 HA -0.43 0.12 0.45 -0.75 4.39 3.78 2k0sA3 THR 88 HB -0.05 0.03 0.01 -0.04 4.32 4.27 2k0sA3 THR 88 HG23 -0.12 -0.00 -0.07 -0.04 1.22 0.99 2k0sA3 HIS 89 H 0.17 0.21 -0.09 -0.55 8.41 8.16 2k0sA3 HIS 89 HA 0.04 0.01 0.36 -0.75 4.63 4.29 2k0sA3 HIS 89 HB3 0.08 0.19 0.22 -0.04 3.20 3.64 2k0sA3 HIS 89 HD2 0.08 -0.02 -0.05 -0.04 6.97 6.94 2k0sA3 HIS 89 HE1 0.06 -0.04 -0.08 -0.04 7.75 7.65 2k0sA3 HIS 89 HB2 0.08 -0.02 0.14 -0.04 3.26 3.42 2k0sA3 SER 90 H 0.26 0.30 -0.21 -0.55 8.46 8.27 2k0sA3 SER 90 HA 0.14 0.07 0.37 -0.75 4.49 4.32 2k0sA3 SER 90 HB3 0.16 0.03 0.02 -0.04 3.93 4.09 2k0sA3 SER 90 HB2 0.20 -0.00 0.03 -0.04 3.95 4.14 2k0sA3 LEU 91 H 0.00 0.23 -0.43 -0.55 8.37 7.63 2k0sA3 LEU 91 HA -0.01 0.08 0.48 -0.75 4.35 4.15 2k0sA3 LEU 91 HB3 -0.13 0.07 0.23 -0.04 1.64 1.77 2k0sA3 LEU 91 HG -0.06 -0.10 -0.38 -0.04 1.64 1.06 2k0sA3 LEU 91 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.86 2k0sA3 LEU 91 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.63 2k0sA3 LEU 91 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 2k0sA3 LYS 92 H -0.06 0.48 -0.50 -0.55 8.42 7.79 2k0sA3 LYS 92 HA -0.06 -0.09 0.18 -0.75 4.32 3.59 2k0sA3 LYS 92 HB3 -0.13 0.18 0.00 -0.04 1.79 1.80 2k0sA3 LYS 92 HG3 -0.02 -0.07 -0.14 -0.04 1.46 1.19 2k0sA3 LYS 92 HD3 -0.02 0.03 -0.34 -0.04 1.68 1.30 2k0sA3 LYS 92 HE3 0.18 0.07 0.04 -0.04 2.99 3.25 2k0sA3 LYS 92 HB2 -0.08 -0.03 0.06 -0.04 1.87 1.78 2k0sA3 LYS 92 HG2 -0.06 -0.12 0.03 -0.04 1.46 1.26 2k0sA3 LYS 92 HD2 -0.05 0.02 -0.15 -0.04 1.69 1.47 2k0sA3 LYS 92 HE2 0.09 -0.05 0.01 -0.04 2.99 2.99 2k0sA3 GLN 93 H -0.01 0.27 -1.02 -0.55 8.47 7.16 2k0sA3 GLN 93 HA 0.02 0.01 0.28 -0.75 4.36 3.91 2k0sA3 GLN 93 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.97 2k0sA3 GLN 93 HG3 0.02 0.00 0.06 -0.04 2.39 2.42 2k0sA3 GLN 93 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 2k0sA3 GLN 93 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2k0sA3 GLN 93 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 2k0sA3 GLN 93 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 2k0sA3 HIS 94 H 0.05 0.21 -0.44 -0.55 8.41 7.69 2k0sA3 HIS 94 HA -0.03 0.18 0.78 -0.75 4.63 4.80 2k0sA3 HIS 94 HB3 -0.03 0.01 -0.06 -0.04 3.20 3.08 2k0sA3 HIS 94 HD2 -0.02 -0.00 -0.04 -0.04 6.97 6.87 2k0sA3 HIS 94 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.72 2k0sA3 HIS 94 HB2 -0.02 -0.01 -0.20 -0.04 3.26 2.99 2k0sA3 LYS 95 H 0.02 0.31 0.12 -0.55 8.42 8.31 2k0sA3 LYS 95 HA -0.05 0.11 0.47 -0.75 4.32 4.09 2k0sA3 LYS 95 HB3 -0.06 -0.07 -0.17 -0.04 1.79 1.45 2k0sA3 LYS 95 HG3 -0.05 0.09 0.22 -0.04 1.46 1.68 2k0sA3 LYS 95 HD3 -0.06 -0.07 -0.04 -0.04 1.68 1.47 2k0sA3 LYS 95 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 2k0sA3 LYS 95 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 2k0sA3 LYS 95 HG2 -0.06 -0.09 0.10 -0.04 1.46 1.36 2k0sA3 LYS 95 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2k0sA3 LYS 95 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 2k0sA3 ASP 96 H -0.08 0.24 -0.72 -0.55 8.40 7.29 2k0sA3 ASP 96 HA -0.16 -0.06 0.25 -0.75 4.63 3.91 2k0sA3 ASP 96 HB3 -0.08 0.29 0.07 -0.04 2.70 2.94 2k0sA3 ASP 96 HB2 -0.25 -0.06 -0.01 -0.04 2.71 2.36 2k0sA3 GLU 97 H -0.16 0.29 -0.33 -0.55 8.60 7.85 2k0sA3 GLU 97 HA -0.15 0.04 0.39 -0.75 4.29 3.81 2k0sA3 GLU 97 HB3 -0.11 0.02 -0.07 -0.04 1.99 1.78 2k0sA3 GLU 97 HG3 -0.09 -0.02 0.09 -0.04 2.34 2.29 2k0sA3 GLU 97 HB2 -0.17 0.08 0.10 -0.04 2.09 2.06 2k0sA3 GLU 97 HG2 -0.09 -0.00 0.02 -0.04 2.34 2.23 2k0sA3 VAL 98 H -0.10 0.29 -0.49 -0.55 8.24 7.38 2k0sA3 VAL 98 HA -0.06 0.06 0.90 -0.75 4.13 4.28 2k0sA3 VAL 98 HB -0.05 0.04 -0.08 -0.04 2.12 1.99 2k0sA3 VAL 98 HG13 -0.05 0.02 0.09 -0.04 0.97 0.99 2k0sA3 VAL 98 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 2k0sA3 SER 99 H -0.05 0.11 0.08 -0.55 8.46 8.05 2k0sA3 SER 99 HA -0.05 0.30 0.85 -0.75 4.49 4.84 2k0sA3 SER 99 HB3 -0.03 -0.11 0.07 -0.04 3.93 3.82 2k0sA3 SER 99 HB2 -0.05 0.24 -0.03 -0.04 3.95 4.07 2k0sA3 GLY 100 H -0.02 0.15 0.16 -0.55 8.43 8.18 2k0sA3 GLY 100 HA2 0.00 -0.07 0.40 -0.51 4.01 3.84 2k0sA3 GLY 100 HA3 -0.03 0.14 0.36 -0.51 4.01 3.96 2k0sA3 ASP 101 H -0.03 -0.04 -0.64 -0.55 8.40 7.14 2k0sA3 ASP 101 HA -0.04 0.08 0.30 -0.75 4.63 4.22 2k0sA3 ASP 101 HB3 -0.02 0.12 -0.00 -0.04 2.70 2.76 2k0sA3 ASP 101 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.66 2k0sA3 ILE 102 H -0.02 0.16 -0.03 -0.55 8.25 7.82 2k0sA3 ILE 102 HA -0.00 0.16 0.65 -0.75 4.18 4.23 2k0sA3 ILE 102 HB -0.01 0.01 0.08 -0.04 1.89 1.93 2k0sA3 ILE 102 HG13 -0.00 -0.02 0.05 -0.04 1.21 1.19 2k0sA3 ILE 102 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 2k0sA3 ILE 102 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2k0sA3 ILE 102 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 2k0sA3 LEU 103 H -0.01 0.32 -0.09 -0.55 8.37 8.05 2k0sA3 LEU 103 HA 0.01 0.13 0.36 -0.75 4.35 4.10 2k0sA3 LEU 103 HB3 0.03 0.07 -0.15 -0.04 1.64 1.55 2k0sA3 LEU 103 HG -0.01 0.00 -0.14 -0.04 1.64 1.45 2k0sA3 LEU 103 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 2k0sA3 LEU 103 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.83 2k0sA3 LEU 103 HB2 0.01 -0.18 -0.06 -0.04 1.64 1.38 2k0sA3 ASP 104 H 0.01 0.25 0.02 -0.55 8.40 8.14 2k0sA3 ASP 104 HA 0.11 0.06 0.41 -0.75 4.63 4.46 2k0sA3 ASP 104 HB3 -0.03 -0.06 -0.21 -0.04 2.70 2.35 2k0sA3 ASP 104 HB2 0.05 -0.15 -0.14 -0.04 2.71 2.44 2k0sA3 MET 105 H 0.01 0.27 -0.59 -0.55 8.47 7.62 2k0sA3 MET 105 HA 0.03 -0.01 0.36 -0.75 4.52 4.15 2k0sA3 MET 105 HB3 0.01 0.13 0.23 -0.04 2.03 2.36 2k0sA3 MET 105 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.51 2k0sA3 MET 105 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 2k0sA3 MET 105 HB2 0.00 0.17 0.25 -0.04 2.15 2.52 2k0sA3 MET 105 HG2 0.01 -0.01 -0.08 -0.04 2.63 2.51 2k0sA3 LEU 106 H 0.03 0.42 -0.20 -0.55 8.37 8.08 2k0sA3 LEU 106 HA 0.04 0.12 0.71 -0.75 4.35 4.47 2k0sA3 LEU 106 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2k0sA3 LEU 106 HG 0.01 -0.01 -0.00 -0.04 1.64 1.59 2k0sA3 LEU 106 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2k0sA3 LEU 106 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2k0sA3 LEU 106 HB2 0.02 0.08 0.21 -0.04 1.64 1.91 2k0sA3 LEU 107 H 0.05 0.75 0.19 -0.55 8.37 8.82 2k0sA3 LEU 107 HA 0.08 0.04 0.41 -0.75 4.35 4.13 2k0sA3 LEU 107 HB3 0.08 -0.04 0.12 -0.04 1.64 1.76 2k0sA3 LEU 107 HG 0.04 0.25 0.03 -0.04 1.64 1.92 2k0sA3 LEU 107 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2k0sA3 LEU 107 HD23 0.02 -0.04 0.05 -0.04 0.89 0.88 2k0sA3 LEU 107 HB2 0.08 0.05 -0.05 -0.04 1.64 1.68 2k0sA3 THR 108 H 0.11 0.22 -1.05 -0.55 8.28 7.00 2k0sA3 THR 108 HA 0.18 -0.16 0.34 -0.75 4.39 3.99 2k0sA3 THR 108 HB 0.11 0.30 0.05 -0.04 4.32 4.73 2k0sA3 THR 108 HG23 0.11 -0.03 -0.18 -0.04 1.22 1.08 2k0sA3 PHE 109 H 0.22 0.25 -0.90 -0.55 8.34 7.35 2k0sA3 PHE 109 HA 0.02 -0.00 0.35 -0.75 4.62 4.23 2k0sA3 PHE 109 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 2k0sA3 PHE 109 HD2 -0.00 0.01 -0.00 -0.04 7.28 7.25 2k0sA3 PHE 109 HE2 -0.00 -0.03 0.02 -0.04 7.38 7.33 2k0sA3 PHE 109 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 2k0sA3 PHE 109 HB2 0.01 0.06 0.11 -0.04 3.15 3.28 2k0sA3 THR 110 H 0.09 0.65 -0.39 -0.55 8.28 8.08 2k0sA3 THR 110 HA -0.09 -0.02 0.40 -0.75 4.39 3.92 2k0sA3 THR 110 HB -0.29 0.26 0.19 -0.04 4.32 4.44 2k0sA3 THR 110 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.19 2k0sA3 ASP 111 H -0.00 0.15 0.10 -0.55 8.40 8.10 2k0sA3 ASP 111 HA 0.10 0.22 0.40 -0.75 4.63 4.60 2k0sA3 ASP 111 HB3 0.18 0.09 0.13 -0.04 2.70 3.06 2k0sA3 ASP 111 HB2 0.13 -0.15 0.13 -0.04 2.71 2.78 2k0sA3 PHE 112 H 0.24 0.14 0.16 -0.55 8.34 8.33 2k0sA3 PHE 112 HA 0.04 0.22 0.50 -0.75 4.62 4.62 2k0sA3 PHE 112 HB3 -0.10 -0.06 -0.00 -0.04 3.06 2.87 2k0sA3 PHE 112 HD2 0.13 -0.15 0.11 -0.04 7.28 7.34 2k0sA3 PHE 112 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 2k0sA3 PHE 112 HZ -0.24 0.08 -0.03 -0.04 7.32 7.09 2k0sA3 PHE 112 HB2 0.09 0.01 0.15 -0.04 3.15 3.36 2k0sA3 MET 113 H 0.07 0.06 -0.83 -0.55 8.47 7.22 2k0sA3 MET 113 HA -0.01 0.03 0.23 -0.75 4.52 4.02 2k0sA3 MET 113 HB3 -0.06 0.10 -0.09 -0.04 2.03 1.94 2k0sA3 MET 113 HG3 -0.08 0.01 0.04 -0.04 2.56 2.49 2k0sA3 MET 113 HE3 -0.09 0.01 -0.04 -0.04 2.10 1.94 2k0sA3 MET 113 HB2 -0.13 -0.03 0.01 -0.04 2.15 1.95 2k0sA3 MET 113 HG2 -0.06 0.02 -0.08 -0.04 2.63 2.47 2k0sA3 ALA 114 H 0.11 0.20 -0.80 -0.55 8.40 7.36 2k0sA3 ALA 114 HA 0.03 0.10 0.42 -0.75 4.34 4.14 2k0sA3 ALA 114 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 2k0sA3 PHE 115 H 0.44 0.17 0.11 -0.55 8.34 8.51 2k0sA3 PHE 115 HA 0.06 0.10 0.49 -0.75 4.62 4.51 2k0sA3 PHE 115 HB3 -0.29 -0.00 0.01 -0.04 3.06 2.74 2k0sA3 PHE 115 HD2 -0.04 -0.03 -0.01 -0.04 7.28 7.16 2k0sA3 PHE 115 HE2 0.05 0.01 0.01 -0.04 7.38 7.41 2k0sA3 PHE 115 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 2k0sA3 PHE 115 HB2 0.36 0.04 0.16 -0.04 3.15 3.66 2k0sA3 LYS 116 H 0.12 0.81 -0.21 -0.55 8.42 8.59 2k0sA3 LYS 116 HA -0.04 -0.04 0.44 -0.75 4.32 3.92 2k0sA3 LYS 116 HB3 -0.12 0.12 -0.19 -0.04 1.79 1.56 2k0sA3 LYS 116 HG3 -0.58 -0.06 -0.15 -0.04 1.46 0.63 2k0sA3 LYS 116 HD3 -0.80 0.08 -0.05 -0.04 1.68 0.87 2k0sA3 LYS 116 HE3 -0.90 -0.05 -0.07 -0.04 2.99 1.93 2k0sA3 LYS 116 HB2 -0.04 0.08 -0.41 -0.04 1.87 1.46 2k0sA3 LYS 116 HG2 -0.47 -0.09 -0.18 -0.04 1.46 0.67 2k0sA3 LYS 116 HD2 -0.54 0.00 -0.24 -0.04 1.69 0.87 2k0sA3 LYS 116 HE2 -1.94 0.08 -0.08 -0.04 2.99 1.02 2k0sA3 GLU 117 H 0.02 0.44 -0.41 -0.55 8.60 8.10 2k0sA3 GLU 117 HA -0.03 -0.00 0.37 -0.75 4.29 3.88 2k0sA3 GLU 117 HB3 -0.02 0.25 0.29 -0.04 1.99 2.47 2k0sA3 GLU 117 HG3 -0.04 -0.03 -0.27 -0.04 2.34 1.95 2k0sA3 GLU 117 HB2 -0.03 0.07 0.23 -0.04 2.09 2.32 2k0sA3 GLU 117 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.26 2k0sA3 MET 118 H -0.03 0.25 -0.23 -0.55 8.47 7.92 2k0sA3 MET 118 HA -0.04 0.12 0.56 -0.75 4.52 4.40 2k0sA3 MET 118 HB3 0.01 0.00 -0.03 -0.04 2.03 1.96 2k0sA3 MET 118 HG3 -0.05 0.01 -0.00 -0.04 2.56 2.48 2k0sA3 MET 118 HE3 -0.11 -0.00 0.01 -0.04 2.10 1.95 2k0sA3 MET 118 HB2 -0.10 0.04 0.14 -0.04 2.15 2.20 2k0sA3 MET 118 HG2 -0.03 0.00 0.02 -0.04 2.63 2.58 2k0sA3 PHE 119 H 0.15 0.42 0.00 -0.55 8.34 8.36 2k0sA3 PHE 119 HA 0.10 0.04 0.41 -0.75 4.62 4.41 2k0sA3 PHE 119 HB3 -0.02 -0.11 0.12 -0.04 3.06 3.02 2k0sA3 PHE 119 HD2 0.10 -0.01 -0.07 -0.04 7.28 7.26 2k0sA3 PHE 119 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.37 2k0sA3 PHE 119 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 2k0sA3 PHE 119 HB2 0.13 0.24 0.20 -0.04 3.15 3.68 2k0sA3 THR 120 H 0.14 0.54 0.06 -0.55 8.28 8.46 2k0sA3 THR 120 HA 0.08 -0.16 0.41 -0.75 4.39 3.97 2k0sA3 THR 120 HB -0.01 0.20 0.07 -0.04 4.32 4.54 2k0sA3 THR 120 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 2k0sA3 ASP 121 H -0.01 0.43 -0.38 -0.55 8.40 7.89 2k0sA3 ASP 121 HA -0.07 -0.05 0.36 -0.75 4.63 4.12 2k0sA3 ASP 121 HB3 -0.14 0.21 0.22 -0.04 2.70 2.96 2k0sA3 ASP 121 HB2 -0.10 0.09 0.22 -0.04 2.71 2.88 2k0sA3 TYR 122 H -0.00 0.44 -0.39 -0.55 8.29 7.78 2k0sA3 TYR 122 HA -0.08 0.07 0.53 -0.75 4.56 4.32 2k0sA3 TYR 122 HB3 -0.19 -0.06 -0.01 -0.04 2.98 2.68 2k0sA3 TYR 122 HD2 -0.11 0.04 0.00 -0.04 7.15 7.04 2k0sA3 TYR 122 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.71 2k0sA3 TYR 122 HB2 -0.24 0.17 0.24 -0.04 3.06 3.18 2k0sA3 ARG 123 H -0.02 0.56 0.14 -0.55 8.46 8.59 2k0sA3 ARG 123 HA 0.00 0.03 0.40 -0.75 4.34 4.02 2k0sA3 ARG 123 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.76 2k0sA3 ARG 123 HG3 -0.07 0.04 -0.00 -0.04 1.67 1.59 2k0sA3 ARG 123 HD3 0.21 -0.09 -0.04 -0.04 3.22 3.26 2k0sA3 ARG 123 HB2 0.06 0.03 0.17 -0.04 1.90 2.12 2k0sA3 ARG 123 HG2 -0.05 0.02 0.04 -0.04 1.67 1.64 2k0sA3 ARG 123 HD2 0.24 0.01 -0.02 -0.04 3.22 3.41 2k0sA3 ALA 124 H 0.02 0.71 0.08 -0.55 8.40 8.66 2k0sA3 ALA 124 HA 0.01 -0.02 0.40 -0.75 4.34 3.99 2k0sA3 ALA 124 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2k0sA3 GLU 125 H -0.02 0.45 -0.12 -0.55 8.60 8.36 2k0sA3 GLU 125 HA -0.02 -0.14 0.38 -0.75 4.29 3.76 2k0sA3 GLU 125 HB3 -0.05 0.15 0.18 -0.04 1.99 2.22 2k0sA3 GLU 125 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.29 2k0sA3 GLU 125 HB2 -0.06 0.04 0.23 -0.04 2.09 2.25 2k0sA3 GLU 125 HG2 -0.03 -0.09 0.15 -0.04 2.34 2.34 2k0sA3 LYS 126 H 0.01 0.29 -0.81 -0.55 8.42 7.36 2k0sA3 LYS 126 HA 0.02 0.03 0.58 -0.75 4.32 4.20 2k0sA3 LYS 126 HB3 0.03 0.15 0.33 -0.04 1.79 2.25 2k0sA3 LYS 126 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.33 2k0sA3 LYS 126 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 2k0sA3 LYS 126 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2k0sA3 LYS 126 HB2 0.04 -0.07 0.08 -0.04 1.87 1.88 2k0sA3 LYS 126 HG2 0.03 0.01 -0.24 -0.04 1.46 1.22 2k0sA3 LYS 126 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2k0sA3 LYS 126 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 2k0sA3 GLU 127 H 0.01 0.70 0.21 -0.55 8.60 8.98 2k0sA3 GLU 127 HA 0.01 0.02 0.45 -0.75 4.29 4.01 2k0sA3 GLU 127 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 2k0sA3 GLU 127 HG3 0.02 -0.12 -0.04 -0.04 2.34 2.16 2k0sA3 GLU 127 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 2k0sA3 GLU 127 HG2 0.03 0.10 0.07 -0.04 2.34 2.50 2k0sA3 GLY 128 H -0.00 0.24 -0.63 -0.55 8.43 7.50 2k0sA3 GLY 128 HA2 -0.01 0.03 0.22 -0.51 4.01 3.75 2k0sA3 GLY 128 HA3 -0.01 0.16 0.70 -0.51 4.01 4.35 2k0sA3 ARG 129 H -0.01 0.52 -0.02 -0.55 8.46 8.40 2k0sA3 ARG 129 HA -0.01 0.09 0.29 -0.75 4.34 3.95 2k0sA3 ARG 129 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.72 2k0sA3 ARG 129 HG3 -0.01 0.00 -0.46 -0.04 1.67 1.16 2k0sA3 ARG 129 HD3 -0.01 0.09 -0.48 -0.04 3.22 2.77 2k0sA3 ARG 129 HB2 -0.01 0.06 -0.01 -0.04 1.90 1.90 2k0sA3 ARG 129 HG2 -0.02 -0.07 -0.25 -0.04 1.67 1.29 2k0sA3 ARG 129 HD2 -0.02 -0.16 -0.20 -0.04 3.22 2.80 2k0sA3 GLY 130 H -0.01 -0.04 -0.73 -0.55 8.43 7.10 2k0sA3 GLY 130 HA2 -0.01 0.12 0.08 -0.51 4.01 3.68 2k0sA3 GLY 130 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91