============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 4 1.000 11.520 -27.392 -0.382 -99.200 -91.000 TRP 15 1.040 -2.417 -18.829 -4.566 -99.200 -91.000 TRP6 15 1.020 -3.172 -17.414 -6.347 -99.200 -91.000 PHE 20 1.000 -9.101 -14.102 7.563 -99.200 -91.000 TRP 31 1.040 -11.311 0.404 16.773 -99.200 -91.000 TRP6 31 1.020 -13.414 -0.055 17.826 -99.200 -91.000 PHE 32 1.000 -5.966 2.670 13.723 -99.200 -91.000 HIS 34 0.900 -16.106 2.428 12.303 -99.200 -91.000 TYR 46 0.840 -7.886 5.295 -7.908 -99.200 -91.000 PHE 52 1.000 -13.858 -4.757 -2.380 -99.200 -91.000 TYR 71 0.840 -1.180 -13.625 -18.935 -99.200 -91.000 TRP 77 1.040 -0.796 -9.613 -7.785 -99.200 -91.000 TRP6 77 1.020 -1.756 -10.428 -5.746 -99.200 -91.000 TYR 79 0.840 -6.238 -2.041 -14.329 -99.200 -91.000 PHE 82 1.000 3.810 0.400 -15.452 -99.200 -91.000 TYR 89 0.840 6.204 9.059 -7.219 -99.200 -91.000 HIS 91 0.900 -2.377 10.349 -0.973 -99.200 -91.000 TYR 97 0.840 6.925 20.115 -4.992 -99.200 -91.000 PHE 101 1.000 -5.943 26.853 1.026 -99.200 -91.000 PHE 106 1.000 -11.183 20.704 -7.268 -99.200 -91.000 PHE 110 1.000 -13.951 8.365 -9.009 -99.200 -91.000 TRP 113 1.040 -18.396 4.405 -18.259 -99.200 -91.000 TRP6 113 1.020 -17.495 6.529 -18.906 -99.200 -91.000 TRP 119 1.040 -25.840 -1.302 -6.979 -99.200 -91.000 TRP6 119 1.020 -28.166 -0.960 -7.446 -99.200 -91.000 PHE 124 1.000 -15.736 5.095 -5.907 -99.200 -91.000 TRP 135 1.040 -1.510 5.326 12.835 -99.200 -91.000 TRP6 135 1.020 -1.132 5.816 15.151 -99.200 -91.000 PHE 137 1.000 4.490 1.055 13.320 -99.200 -91.000 TRP 145 1.040 4.839 2.757 7.158 -99.200 -91.000 TRP6 145 1.020 6.935 1.596 7.086 -99.200 -91.000 PHE 150 1.000 -0.809 -1.653 -5.139 -99.200 -91.000 TYR 153 0.840 -0.518 -8.757 -1.012 -99.200 -91.000 PHE 166 1.000 1.356 -24.476 -18.625 -99.200 -91.000 PHE 174 1.000 23.710 -28.879 -34.388 -99.200 -91.000 HIS 178 0.900 14.189 -22.210 -34.054 -99.200 -91.000 HIS 179 0.900 16.670 -17.897 -36.896 -99.200 -91.000 HIS 180 0.900 10.765 -21.205 -41.671 -99.200 -91.000 HIS 181 0.900 13.496 -19.381 -48.300 -99.200 -91.000 HIS 182 0.900 19.580 -19.724 -44.179 -99.200 -91.000 HIS 183 0.900 15.451 -12.452 -42.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k74A17 MET 1 HA -0.03 0.01 0.20 -0.75 4.52 3.95 2k74A17 MET 1 HB2 -0.02 0.03 0.06 -0.04 2.15 2.19 2k74A17 MET 1 HB3 0.02 -0.00 -0.01 -0.04 2.03 1.99 2k74A17 MET 1 HG2 -0.01 0.04 -0.03 -0.04 2.63 2.59 2k74A17 MET 1 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 2k74A17 MET 1 HE3 -0.04 0.01 0.00 -0.04 2.10 2.03 2k74A17 LEU 2 H 0.07 0.25 0.12 -0.55 8.37 8.26 2k74A17 LEU 2 HA 0.06 0.12 0.55 -0.75 4.35 4.32 2k74A17 LEU 2 HB2 0.05 -0.01 0.17 -0.04 1.64 1.81 2k74A17 LEU 2 HB3 0.04 0.07 -0.02 -0.04 1.64 1.69 2k74A17 LEU 2 HG 0.03 0.04 0.02 -0.04 1.64 1.68 2k74A17 LEU 2 HD13 0.03 0.02 -0.00 -0.04 0.93 0.93 2k74A17 LEU 2 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2k74A17 ARG 3 H 0.11 0.16 0.03 -0.55 8.46 8.20 2k74A17 ARG 3 HA 0.02 0.13 0.36 -0.75 4.34 4.10 2k74A17 ARG 3 HB2 0.15 -0.01 0.09 -0.04 1.90 2.09 2k74A17 ARG 3 HB3 -0.05 0.05 -0.04 -0.04 1.80 1.72 2k74A17 ARG 3 HG2 0.04 -0.03 0.07 -0.04 1.67 1.71 2k74A17 ARG 3 HG3 0.04 0.02 0.05 -0.04 1.67 1.74 2k74A17 ARG 3 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 2k74A17 ARG 3 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 2k74A17 PHE 4 H 0.42 0.12 -0.44 -0.55 8.34 7.89 2k74A17 PHE 4 HA 0.00 0.07 0.40 -0.75 4.62 4.33 2k74A17 PHE 4 HB2 0.00 0.12 0.02 -0.04 3.15 3.26 2k74A17 PHE 4 HB3 0.00 -0.00 -0.04 -0.04 3.06 2.98 2k74A17 PHE 4 HD2 0.00 -0.03 -0.02 -0.04 7.28 7.19 2k74A17 PHE 4 HE2 0.00 0.01 -0.01 -0.04 7.38 7.33 2k74A17 PHE 4 HZ 0.00 0.01 -0.01 -0.04 7.32 7.27 2k74A17 LEU 5 H 0.16 0.34 -0.26 -0.55 8.37 8.06 2k74A17 LEU 5 HA 0.07 -0.03 0.38 -0.75 4.35 4.01 2k74A17 LEU 5 HB2 0.06 0.11 0.27 -0.04 1.64 2.04 2k74A17 LEU 5 HB3 0.04 0.07 0.05 -0.04 1.64 1.76 2k74A17 LEU 5 HG 0.03 -0.03 0.06 -0.04 1.64 1.66 2k74A17 LEU 5 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2k74A17 LEU 5 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.81 2k74A17 ASN 6 H 0.04 0.45 -0.35 -0.55 8.53 8.12 2k74A17 ASN 6 HA 0.03 0.04 0.44 -0.75 4.76 4.52 2k74A17 ASN 6 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 2k74A17 ASN 6 HB3 -0.00 0.16 0.12 -0.04 2.79 3.03 2k74A17 ASN 6 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 2k74A17 ASN 6 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.69 2k74A17 GLN 7 H 0.00 0.34 -0.38 -0.55 8.47 7.88 2k74A17 GLN 7 HA -0.03 0.08 0.55 -0.75 4.36 4.21 2k74A17 GLN 7 HB2 -0.16 0.02 0.14 -0.04 2.15 2.10 2k74A17 GLN 7 HB3 -0.05 0.03 0.19 -0.04 2.02 2.14 2k74A17 GLN 7 HG2 -0.04 -0.03 -0.13 -0.04 2.40 2.16 2k74A17 GLN 7 HG3 -0.09 0.01 0.03 -0.04 2.39 2.31 2k74A17 GLN 7 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.83 2k74A17 GLN 7 HE22 -0.12 -0.02 -0.02 -0.04 7.69 7.48 2k74A17 ALA 8 H 0.05 0.65 0.08 -0.55 8.40 8.64 2k74A17 ALA 8 HA 0.05 -0.00 0.40 -0.75 4.34 4.03 2k74A17 ALA 8 HB3 0.06 0.00 0.06 -0.04 1.41 1.48 2k74A17 SER 9 H 0.05 0.48 -0.23 -0.55 8.46 8.21 2k74A17 SER 9 HA 0.10 0.02 0.51 -0.75 4.49 4.37 2k74A17 SER 9 HB2 0.08 0.08 0.08 -0.04 3.95 4.14 2k74A17 SER 9 HB3 0.06 -0.05 0.04 -0.04 3.93 3.94 2k74A17 GLN 10 H 0.07 0.31 -0.34 -0.55 8.47 7.97 2k74A17 GLN 10 HA 0.05 0.05 0.35 -0.75 4.36 4.06 2k74A17 GLN 10 HB2 0.02 0.09 0.22 -0.04 2.15 2.43 2k74A17 GLN 10 HB3 0.01 0.03 0.23 -0.04 2.02 2.24 2k74A17 GLN 10 HG2 -0.03 -0.08 0.05 -0.04 2.40 2.30 2k74A17 GLN 10 HG3 -0.04 -0.04 0.16 -0.04 2.39 2.43 2k74A17 GLN 10 HE21 -0.02 -0.02 0.06 -0.04 6.97 6.94 2k74A17 GLN 10 HE22 -0.03 -0.06 0.08 -0.04 7.69 7.63 2k74A17 GLY 11 H 0.11 0.09 -1.35 -0.55 8.43 6.74 2k74A17 GLY 11 HA2 -0.00 0.10 0.76 -0.51 4.01 4.36 2k74A17 GLY 11 HA3 0.05 -0.02 0.24 -0.51 4.01 3.78 2k74A17 ARG 12 H -0.01 0.16 0.18 -0.55 8.46 8.24 2k74A17 ARG 12 HA 0.00 0.18 0.53 -0.75 4.34 4.30 2k74A17 ARG 12 HB2 0.00 -0.07 0.13 -0.04 1.90 1.92 2k74A17 ARG 12 HB3 -0.01 0.12 0.11 -0.04 1.80 1.98 2k74A17 ARG 12 HG2 -0.11 0.07 0.04 -0.04 1.67 1.63 2k74A17 ARG 12 HG3 -0.04 -0.05 0.16 -0.04 1.67 1.70 2k74A17 ARG 12 HD2 -0.03 -0.04 0.05 -0.04 3.22 3.16 2k74A17 ARG 12 HD3 -0.08 0.17 0.03 -0.04 3.22 3.30 2k74A17 GLY 13 H 0.04 0.12 0.04 -0.55 8.43 8.08 2k74A17 GLY 13 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 2k74A17 GLY 13 HA3 0.03 0.07 0.29 -0.51 4.01 3.89 2k74A17 ALA 14 H 0.10 0.11 -0.50 -0.55 8.40 7.57 2k74A17 ALA 14 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 2k74A17 ALA 14 HB3 0.09 0.06 0.10 -0.04 1.41 1.62 2k74A17 TRP 15 H 0.39 0.39 -0.06 -0.55 7.97 8.15 2k74A17 TRP 15 HA -0.04 0.00 0.47 -0.75 4.62 4.29 2k74A17 TRP 15 HB2 -0.02 0.09 0.32 -0.04 3.23 3.58 2k74A17 TRP 15 HB3 -0.01 -0.02 0.06 -0.04 3.23 3.22 2k74A17 TRP 15 HD1 -0.06 0.29 0.21 -0.04 7.22 7.62 2k74A17 TRP 15 HE1 -0.10 0.09 -0.01 -0.04 10.20 10.14 2k74A17 TRP 15 HE3 -0.02 0.05 -0.03 -0.04 7.59 7.54 2k74A17 TRP 15 HZ2 -0.18 0.04 -0.03 -0.04 7.44 7.24 2k74A17 TRP 15 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 6.99 2k74A17 TRP 15 HH2 -0.17 -0.05 -0.04 -0.04 7.19 6.90 2k74A17 LEU 16 H 0.20 0.83 -0.03 -0.55 8.37 8.82 2k74A17 LEU 16 HA 0.16 0.03 0.41 -0.75 4.35 4.19 2k74A17 LEU 16 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 2k74A17 LEU 16 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.59 2k74A17 LEU 16 HG 0.05 -0.03 -0.01 -0.04 1.64 1.61 2k74A17 LEU 16 HD13 0.10 -0.01 0.03 -0.04 0.93 1.02 2k74A17 LEU 16 HD23 0.12 0.06 -0.01 -0.04 0.89 1.02 2k74A17 LEU 17 H 0.08 0.40 -0.58 -0.55 8.37 7.72 2k74A17 LEU 17 HA 0.07 -0.04 0.49 -0.75 4.35 4.11 2k74A17 LEU 17 HB2 0.03 0.18 0.24 -0.04 1.64 2.05 2k74A17 LEU 17 HB3 0.02 0.03 0.04 -0.04 1.64 1.69 2k74A17 LEU 17 HG 0.04 -0.09 0.11 -0.04 1.64 1.65 2k74A17 LEU 17 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2k74A17 LEU 17 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2k74A17 MET 18 H 0.02 0.51 -0.22 -0.55 8.47 8.24 2k74A17 MET 18 HA 0.06 0.01 0.50 -0.75 4.52 4.33 2k74A17 MET 18 HB2 -0.13 0.24 0.21 -0.04 2.15 2.42 2k74A17 MET 18 HB3 -0.09 -0.08 0.03 -0.04 2.03 1.84 2k74A17 MET 18 HG2 -0.19 0.12 0.04 -0.04 2.63 2.56 2k74A17 MET 18 HG3 -0.53 -0.00 0.02 -0.04 2.56 2.00 2k74A17 MET 18 HE3 -0.24 -0.00 -0.05 -0.04 2.10 1.77 2k74A17 ALA 19 H 0.12 0.39 -0.20 -0.55 8.40 8.17 2k74A17 ALA 19 HA 0.11 0.04 0.44 -0.75 4.34 4.18 2k74A17 ALA 19 HB3 0.14 0.04 0.04 -0.04 1.41 1.58 2k74A17 PHE 20 H 0.28 0.54 -0.03 -0.55 8.34 8.57 2k74A17 PHE 20 HA 0.02 0.02 0.36 -0.75 4.62 4.28 2k74A17 PHE 20 HB2 0.03 0.20 0.18 -0.04 3.15 3.52 2k74A17 PHE 20 HB3 0.02 0.02 0.04 -0.04 3.06 3.09 2k74A17 PHE 20 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 2k74A17 PHE 20 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 2k74A17 PHE 20 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2k74A17 THR 21 H 0.20 0.49 -0.23 -0.55 8.28 8.18 2k74A17 THR 21 HA 0.07 -0.03 0.37 -0.75 4.39 4.05 2k74A17 THR 21 HB 0.10 -0.06 -0.00 -0.04 4.32 4.32 2k74A17 THR 21 HG23 0.10 0.01 0.09 -0.04 1.22 1.38 2k74A17 ALA 22 H 0.09 0.48 -0.27 -0.55 8.40 8.15 2k74A17 ALA 22 HA -0.12 -0.04 0.37 -0.75 4.34 3.80 2k74A17 ALA 22 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2k74A17 LEU 23 H -0.08 0.45 -0.55 -0.55 8.37 7.64 2k74A17 LEU 23 HA -0.11 0.05 0.66 -0.75 4.35 4.20 2k74A17 LEU 23 HB2 -0.18 0.07 0.07 -0.04 1.64 1.56 2k74A17 LEU 23 HB3 -0.48 0.06 0.16 -0.04 1.64 1.33 2k74A17 LEU 23 HG -0.18 -0.10 0.01 -0.04 1.64 1.33 2k74A17 LEU 23 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 2k74A17 LEU 23 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.42 2k74A17 ALA 24 H -0.16 0.82 0.17 -0.55 8.40 8.68 2k74A17 ALA 24 HA -0.14 0.00 0.40 -0.75 4.34 3.84 2k74A17 ALA 24 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2k74A17 LEU 25 H -0.10 0.47 -0.30 -0.55 8.37 7.89 2k74A17 LEU 25 HA -0.12 0.02 0.47 -0.75 4.35 3.97 2k74A17 LEU 25 HB2 -0.12 0.15 0.04 -0.04 1.64 1.67 2k74A17 LEU 25 HB3 -0.12 -0.04 -0.03 -0.04 1.64 1.41 2k74A17 LEU 25 HG -0.12 -0.00 -0.02 -0.04 1.64 1.46 2k74A17 LEU 25 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.73 2k74A17 LEU 25 HD23 -0.08 0.08 -0.06 -0.04 0.89 0.79 2k74A17 GLU 26 H -0.10 0.29 -0.42 -0.55 8.60 7.83 2k74A17 GLU 26 HA -0.07 0.02 0.43 -0.75 4.29 3.91 2k74A17 GLU 26 HB2 -0.05 0.12 0.22 -0.04 2.09 2.34 2k74A17 GLU 26 HB3 -0.06 0.13 0.18 -0.04 1.99 2.20 2k74A17 GLU 26 HG2 -0.03 -0.03 -0.08 -0.04 2.34 2.15 2k74A17 GLU 26 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.32 2k74A17 LEU 27 H -0.09 0.45 -0.18 -0.55 8.37 8.00 2k74A17 LEU 27 HA -0.04 0.09 0.55 -0.75 4.35 4.19 2k74A17 LEU 27 HB2 -0.07 0.09 0.10 -0.04 1.64 1.72 2k74A17 LEU 27 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.54 2k74A17 LEU 27 HG -0.08 0.06 0.01 -0.04 1.64 1.59 2k74A17 LEU 27 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2k74A17 LEU 27 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2k74A17 THR 28 H -0.09 0.49 -0.06 -0.55 8.28 8.08 2k74A17 THR 28 HA -0.03 0.02 0.36 -0.75 4.39 3.99 2k74A17 THR 28 HB -0.20 0.04 0.08 -0.04 4.32 4.20 2k74A17 THR 28 HG23 -0.15 -0.02 0.01 -0.04 1.22 1.02 2k74A17 ALA 29 H -0.15 0.42 -0.41 -0.55 8.40 7.72 2k74A17 ALA 29 HA -0.40 0.03 0.60 -0.75 4.34 3.82 2k74A17 ALA 29 HB3 -0.16 0.03 0.04 -0.04 1.41 1.29 2k74A17 LEU 30 H -0.07 0.29 -0.23 -0.55 8.37 7.81 2k74A17 LEU 30 HA -0.15 0.02 0.37 -0.75 4.35 3.84 2k74A17 LEU 30 HB2 -0.07 0.23 0.26 -0.04 1.64 2.01 2k74A17 LEU 30 HB3 -0.07 0.05 0.11 -0.04 1.64 1.68 2k74A17 LEU 30 HG -0.32 -0.03 0.15 -0.04 1.64 1.40 2k74A17 LEU 30 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2k74A17 LEU 30 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2k74A17 TRP 31 H 0.13 0.29 -0.71 -0.55 7.97 7.14 2k74A17 TRP 31 HA -0.26 0.13 0.67 -0.75 4.62 4.41 2k74A17 TRP 31 HB2 -0.05 0.01 0.01 -0.04 3.23 3.16 2k74A17 TRP 31 HB3 0.06 0.15 0.08 -0.04 3.23 3.49 2k74A17 TRP 31 HD1 -0.03 0.02 -0.18 -0.04 7.22 6.99 2k74A17 TRP 31 HE1 -0.11 -0.00 -0.06 -0.04 10.20 9.99 2k74A17 TRP 31 HE3 0.01 0.02 -0.01 -0.04 7.59 7.57 2k74A17 TRP 31 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.35 2k74A17 TRP 31 HZ3 0.05 0.00 -0.01 -0.04 7.13 7.12 2k74A17 TRP 31 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 2k74A17 PHE 32 H 0.42 0.28 -0.02 -0.55 8.34 8.47 2k74A17 PHE 32 HA -0.15 0.03 0.42 -0.75 4.62 4.16 2k74A17 PHE 32 HB2 -0.09 0.16 0.27 -0.04 3.15 3.45 2k74A17 PHE 32 HB3 -0.13 -0.02 0.00 -0.04 3.06 2.88 2k74A17 PHE 32 HD2 -0.13 0.00 0.09 -0.04 7.28 7.20 2k74A17 PHE 32 HE2 -0.95 -0.02 0.01 -0.04 7.38 6.37 2k74A17 PHE 32 HZ -0.41 -0.03 -0.01 -0.04 7.32 6.83 2k74A17 GLN 33 H 0.01 0.45 -0.28 -0.55 8.47 8.11 2k74A17 GLN 33 HA -0.00 -0.22 0.48 -0.75 4.36 3.87 2k74A17 GLN 33 HB2 0.09 0.11 -0.00 -0.04 2.15 2.30 2k74A17 GLN 33 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2k74A17 GLN 33 HG2 -0.03 0.15 0.02 -0.04 2.40 2.51 2k74A17 GLN 33 HG3 -0.08 0.14 -0.09 -0.04 2.39 2.32 2k74A17 GLN 33 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 2k74A17 GLN 33 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2k74A17 HIS 34 H -0.17 0.21 -0.48 -0.55 8.41 7.42 2k74A17 HIS 34 HA -0.26 0.08 0.54 -0.75 4.63 4.25 2k74A17 HIS 34 HB2 -0.78 0.08 0.22 -0.04 3.26 2.75 2k74A17 HIS 34 HB3 -0.55 -0.06 0.11 -0.04 3.20 2.66 2k74A17 HIS 34 HD2 0.03 -0.08 0.03 -0.04 6.97 6.90 2k74A17 HIS 34 HE1 -0.04 -0.07 0.02 -0.04 7.75 7.62 2k74A17 VAL 35 H -0.49 0.29 -0.23 -0.55 8.24 7.26 2k74A17 VAL 35 HA -0.38 0.18 0.89 -0.75 4.13 4.06 2k74A17 VAL 35 HB -0.84 -0.02 -0.00 -0.04 2.12 1.22 2k74A17 VAL 35 HG13 -0.41 0.03 0.08 -0.04 0.97 0.63 2k74A17 VAL 35 HG23 -0.11 -0.01 -0.04 -0.04 0.95 0.74 2k74A17 MET 36 H -0.23 0.65 0.22 -0.55 8.47 8.56 2k74A17 MET 36 HA -0.11 0.16 0.76 -0.75 4.52 4.57 2k74A17 MET 36 HB2 -0.13 0.16 0.17 -0.04 2.15 2.31 2k74A17 MET 36 HB3 -0.05 -0.03 0.13 -0.04 2.03 2.04 2k74A17 MET 36 HG2 -0.09 -0.00 0.06 -0.04 2.63 2.56 2k74A17 MET 36 HG3 -0.20 -0.03 -0.10 -0.04 2.56 2.19 2k74A17 MET 36 HE3 0.08 0.00 0.07 -0.04 2.10 2.21 2k74A17 LEU 37 H -0.13 0.10 -0.47 -0.55 8.37 7.33 2k74A17 LEU 37 HA -0.06 0.25 0.36 -0.75 4.35 4.14 2k74A17 LEU 37 HB2 -0.05 0.06 -0.31 -0.04 1.64 1.30 2k74A17 LEU 37 HB3 -0.04 -0.06 0.19 -0.04 1.64 1.69 2k74A17 LEU 37 HG -0.07 -0.06 -0.06 -0.04 1.64 1.41 2k74A17 LEU 37 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 2k74A17 LEU 37 HD23 -0.12 0.03 -0.31 -0.04 0.89 0.44 2k74A17 LEU 38 H -0.02 -0.05 -0.14 -0.55 8.37 7.62 2k74A17 LEU 38 HA 0.02 0.13 0.56 -0.75 4.35 4.30 2k74A17 LEU 38 HB2 0.04 -0.09 -0.09 -0.04 1.64 1.47 2k74A17 LEU 38 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.61 2k74A17 LEU 38 HG -0.00 -0.06 -0.22 -0.04 1.64 1.32 2k74A17 LEU 38 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 2k74A17 LEU 38 HD23 0.05 0.06 -0.03 -0.04 0.89 0.93 2k74A17 LYS 39 H 0.03 0.12 0.18 -0.55 8.42 8.19 2k74A17 LYS 39 HA 0.01 0.22 0.96 -0.75 4.32 4.75 2k74A17 LYS 39 HB2 0.02 -0.10 0.23 -0.04 1.87 1.97 2k74A17 LYS 39 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 2k74A17 LYS 39 HG2 -0.00 0.12 -0.35 -0.04 1.46 1.18 2k74A17 LYS 39 HG3 0.01 -0.05 0.03 -0.04 1.46 1.40 2k74A17 LYS 39 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.56 2k74A17 LYS 39 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2k74A17 LYS 39 HE2 -0.01 0.13 0.00 -0.04 2.99 3.07 2k74A17 LYS 39 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 2k74A17 PRO 40 HA 0.02 -0.01 0.48 -0.51 4.44 4.42 2k74A17 PRO 40 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 2k74A17 PRO 40 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 2k74A17 PRO 40 HG2 -0.01 0.08 0.06 -0.04 2.03 2.13 2k74A17 PRO 40 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 2k74A17 PRO 40 HD2 0.01 0.16 0.25 -0.04 3.68 4.05 2k74A17 PRO 40 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 2k74A17 CYS 41 H 0.03 -0.01 0.14 -0.55 8.50 8.12 2k74A17 CYS 41 HA 0.06 0.26 0.55 -0.75 4.58 4.69 2k74A17 CYS 41 HB2 0.08 0.36 0.00 -0.04 2.97 3.37 2k74A17 CYS 41 HB3 0.10 -0.30 0.08 -0.04 2.97 2.81 2k74A17 VAL 42 H 0.10 0.23 0.09 -0.55 8.24 8.11 2k74A17 VAL 42 HA 0.11 0.20 0.43 -0.75 4.13 4.13 2k74A17 VAL 42 HB 0.13 -0.04 0.10 -0.04 2.12 2.26 2k74A17 VAL 42 HG13 0.24 0.03 -0.07 -0.04 0.97 1.13 2k74A17 VAL 42 HG23 0.14 0.03 0.04 -0.04 0.95 1.12 2k74A17 LEU 43 H 0.12 0.06 -0.05 -0.55 8.37 7.95 2k74A17 LEU 43 HA 0.11 0.18 0.49 -0.75 4.35 4.38 2k74A17 LEU 43 HB2 0.23 -0.05 0.12 -0.04 1.64 1.90 2k74A17 LEU 43 HB3 0.18 0.03 -0.06 -0.04 1.64 1.75 2k74A17 LEU 43 HG 0.27 0.07 -0.00 -0.04 1.64 1.93 2k74A17 LEU 43 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 2k74A17 LEU 43 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2k74A17 SER 44 H 0.04 -0.01 -0.29 -0.55 8.46 7.66 2k74A17 SER 44 HA -0.08 0.07 0.37 -0.75 4.49 4.09 2k74A17 SER 44 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2k74A17 SER 44 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 2k74A17 ILE 45 H -0.02 0.40 -0.30 -0.55 8.25 7.79 2k74A17 ILE 45 HA -0.13 0.06 0.37 -0.75 4.18 3.72 2k74A17 ILE 45 HB -0.36 0.04 -0.09 -0.04 1.89 1.44 2k74A17 ILE 45 HG12 -0.02 0.04 0.12 -0.04 1.49 1.59 2k74A17 ILE 45 HG13 -0.13 0.01 -0.00 -0.04 1.21 1.05 2k74A17 ILE 45 HG23 -0.09 0.05 -0.15 -0.04 0.93 0.70 2k74A17 ILE 45 HD13 -0.16 -0.05 -0.06 -0.04 0.88 0.57 2k74A17 TYR 46 H 0.07 0.26 -0.39 -0.55 8.29 7.68 2k74A17 TYR 46 HA -0.12 0.06 0.37 -0.75 4.56 4.12 2k74A17 TYR 46 HB2 0.05 0.13 0.18 -0.04 3.06 3.38 2k74A17 TYR 46 HB3 0.01 0.09 0.14 -0.04 2.98 3.18 2k74A17 TYR 46 HD2 0.16 0.01 -0.16 -0.04 7.15 7.12 2k74A17 TYR 46 HE2 0.16 0.00 -0.04 -0.04 6.85 6.94 2k74A17 GLU 47 H 0.11 0.54 -0.19 -0.55 8.60 8.50 2k74A17 GLU 47 HA 0.16 0.00 0.40 -0.75 4.29 4.10 2k74A17 GLU 47 HB2 -0.01 0.17 0.17 -0.04 2.09 2.37 2k74A17 GLU 47 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 2k74A17 GLU 47 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 2k74A17 GLU 47 HG3 0.12 -0.02 0.06 -0.04 2.34 2.45 2k74A17 ARG 48 H -0.06 0.36 -0.41 -0.55 8.46 7.79 2k74A17 ARG 48 HA -0.05 -0.03 0.42 -0.75 4.34 3.92 2k74A17 ARG 48 HB2 -0.10 0.00 0.13 -0.04 1.90 1.90 2k74A17 ARG 48 HB3 -0.17 0.22 0.11 -0.04 1.80 1.93 2k74A17 ARG 48 HG2 -0.06 -0.08 0.02 -0.04 1.67 1.51 2k74A17 ARG 48 HG3 -0.07 -0.04 0.06 -0.04 1.67 1.58 2k74A17 ARG 48 HD2 -0.13 -0.00 -0.02 -0.04 3.22 3.03 2k74A17 ARG 48 HD3 -0.21 0.07 -0.05 -0.04 3.22 2.99 2k74A17 ALA 49 H -0.17 0.50 -0.24 -0.55 8.40 7.94 2k74A17 ALA 49 HA -0.01 0.02 0.44 -0.75 4.34 4.03 2k74A17 ALA 49 HB3 -0.26 0.04 0.09 -0.04 1.41 1.24 2k74A17 ALA 50 H -0.05 0.40 -0.18 -0.55 8.40 8.02 2k74A17 ALA 50 HA 0.05 0.03 0.40 -0.75 4.34 4.06 2k74A17 ALA 50 HB3 0.22 0.02 0.13 -0.04 1.41 1.74 2k74A17 LEU 51 H -0.07 0.46 -0.13 -0.55 8.37 8.08 2k74A17 LEU 51 HA -0.33 0.05 0.56 -0.75 4.35 3.88 2k74A17 LEU 51 HB2 -0.25 0.01 0.10 -0.04 1.64 1.45 2k74A17 LEU 51 HB3 -0.11 0.07 0.14 -0.04 1.64 1.70 2k74A17 LEU 51 HG -0.22 -0.07 -0.05 -0.04 1.64 1.27 2k74A17 LEU 51 HD13 -0.53 -0.01 0.00 -0.04 0.93 0.35 2k74A17 LEU 51 HD23 -0.17 -0.00 0.02 -0.04 0.89 0.70 2k74A17 PHE 52 H 0.07 0.77 0.09 -0.55 8.34 8.71 2k74A17 PHE 52 HA -0.07 -0.02 0.36 -0.75 4.62 4.14 2k74A17 PHE 52 HB2 -0.08 0.06 0.14 -0.04 3.15 3.23 2k74A17 PHE 52 HB3 -0.07 0.01 0.16 -0.04 3.06 3.12 2k74A17 PHE 52 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 2k74A17 PHE 52 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 2k74A17 PHE 52 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 2k74A17 GLY 53 H 0.08 0.56 -0.44 -0.55 8.43 8.09 2k74A17 GLY 53 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.88 2k74A17 GLY 53 HA3 0.05 0.11 0.27 -0.51 4.01 3.94 2k74A17 VAL 54 H -0.12 0.39 -0.16 -0.55 8.24 7.81 2k74A17 VAL 54 HA -0.08 -0.01 0.36 -0.75 4.13 3.65 2k74A17 VAL 54 HB -0.32 0.11 0.25 -0.04 2.12 2.12 2k74A17 VAL 54 HG13 -0.67 -0.03 -0.11 -0.04 0.97 0.12 2k74A17 VAL 54 HG23 -0.45 0.02 0.09 -0.04 0.95 0.57 2k74A17 LEU 55 H -0.16 0.81 -0.12 -0.55 8.37 8.37 2k74A17 LEU 55 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 2k74A17 LEU 55 HB2 -0.12 -0.01 0.03 -0.04 1.64 1.50 2k74A17 LEU 55 HB3 -0.32 0.28 0.13 -0.04 1.64 1.69 2k74A17 LEU 55 HG -0.15 -0.02 -0.28 -0.04 1.64 1.16 2k74A17 LEU 55 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2k74A17 LEU 55 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.65 2k74A17 GLY 56 H -0.21 0.48 -0.40 -0.55 8.43 7.75 2k74A17 GLY 56 HA2 -0.07 -0.01 0.44 -0.51 4.01 3.86 2k74A17 GLY 56 HA3 -0.11 0.10 0.32 -0.51 4.01 3.82 2k74A17 ALA 57 H 0.04 0.50 -0.38 -0.55 8.40 8.01 2k74A17 ALA 57 HA 0.15 0.02 0.58 -0.75 4.34 4.34 2k74A17 ALA 57 HB3 0.27 0.03 0.12 -0.04 1.41 1.79 2k74A17 ALA 58 H 0.18 0.52 -0.11 -0.55 8.40 8.45 2k74A17 ALA 58 HA 0.41 0.05 0.52 -0.75 4.34 4.57 2k74A17 ALA 58 HB3 0.21 0.04 0.03 -0.04 1.41 1.65 2k74A17 LEU 59 H 0.12 0.32 -0.31 -0.55 8.37 7.96 2k74A17 LEU 59 HA 0.12 0.08 0.52 -0.75 4.35 4.32 2k74A17 LEU 59 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 2k74A17 LEU 59 HB3 0.04 0.08 0.11 -0.04 1.64 1.83 2k74A17 LEU 59 HG 0.05 0.00 -0.12 -0.04 1.64 1.53 2k74A17 LEU 59 HD13 0.07 -0.01 0.01 -0.04 0.93 0.95 2k74A17 LEU 59 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 2k74A17 ILE 60 H 0.10 0.42 -0.10 -0.55 8.25 8.12 2k74A17 ILE 60 HA 0.04 0.10 0.52 -0.75 4.18 4.09 2k74A17 ILE 60 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 2k74A17 ILE 60 HG12 0.08 0.05 0.11 -0.04 1.49 1.69 2k74A17 ILE 60 HG13 0.13 -0.11 0.25 -0.04 1.21 1.44 2k74A17 ILE 60 HG23 0.04 -0.00 0.05 -0.04 0.93 0.98 2k74A17 ILE 60 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 2k74A17 GLY 61 H 0.18 0.41 -0.19 -0.55 8.43 8.28 2k74A17 GLY 61 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 2k74A17 GLY 61 HA3 0.25 0.14 0.31 -0.51 4.01 4.20 2k74A17 ALA 62 H 0.17 0.28 -0.56 -0.55 8.40 7.74 2k74A17 ALA 62 HA -0.32 0.02 0.35 -0.75 4.34 3.63 2k74A17 ALA 62 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 2k74A17 ILE 63 H -0.09 0.15 -1.47 -0.55 8.25 6.28 2k74A17 ILE 63 HA -0.05 0.06 0.51 -0.75 4.18 3.94 2k74A17 ILE 63 HB -0.05 0.12 0.07 -0.04 1.89 1.99 2k74A17 ILE 63 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.38 2k74A17 ILE 63 HG13 0.00 0.07 -0.02 -0.04 1.21 1.22 2k74A17 ILE 63 HG23 -0.03 -0.04 -0.01 -0.04 0.93 0.80 2k74A17 ILE 63 HD13 0.01 -0.03 0.07 -0.04 0.88 0.89 2k74A17 ALA 64 H -0.24 0.46 -0.17 -0.55 8.40 7.91 2k74A17 ALA 64 HA -0.18 0.07 0.35 -0.75 4.34 3.82 2k74A17 ALA 64 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 2k74A17 PRO 65 HA -0.42 0.05 0.48 -0.51 4.44 4.04 2k74A17 PRO 65 HB2 -0.90 0.07 0.10 -0.04 2.28 1.50 2k74A17 PRO 65 HB3 -2.17 0.00 0.03 -0.04 2.02 -0.15 2k74A17 PRO 65 HG2 -0.79 0.11 -0.14 -0.04 2.03 1.17 2k74A17 PRO 65 HG3 -1.87 0.01 -0.04 -0.04 2.03 0.09 2k74A17 PRO 65 HD2 -0.39 0.10 0.03 -0.04 3.68 3.38 2k74A17 PRO 65 HD3 -0.55 0.11 0.04 -0.04 3.65 3.20 2k74A17 LYS 66 H -0.19 -0.01 -0.86 -0.55 8.42 6.80 2k74A17 LYS 66 HA -0.06 0.24 0.79 -0.75 4.32 4.54 2k74A17 LYS 66 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.89 2k74A17 LYS 66 HB3 -0.10 0.10 0.03 -0.04 1.79 1.78 2k74A17 LYS 66 HG2 -0.12 -0.10 -0.04 -0.04 1.46 1.16 2k74A17 LYS 66 HG3 -0.06 0.01 -0.20 -0.04 1.46 1.17 2k74A17 LYS 66 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 2k74A17 LYS 66 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 2k74A17 LYS 66 HE2 -0.09 0.02 0.02 -0.04 2.99 2.90 2k74A17 LYS 66 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.88 2k74A17 THR 67 H -0.08 0.25 -0.01 -0.55 8.28 7.89 2k74A17 THR 67 HA 0.07 0.26 0.90 -0.75 4.39 4.87 2k74A17 THR 67 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 2k74A17 THR 67 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 2k74A17 PRO 68 HA -0.20 0.12 0.33 -0.51 4.44 4.18 2k74A17 PRO 68 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 2k74A17 PRO 68 HB3 -0.21 0.05 0.13 -0.04 2.02 1.95 2k74A17 PRO 68 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2k74A17 PRO 68 HG3 -0.17 0.09 0.12 -0.04 2.03 2.03 2k74A17 PRO 68 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 2k74A17 PRO 68 HD3 0.21 0.22 0.24 -0.04 3.65 4.28 2k74A17 LEU 69 H -0.03 -0.01 -1.26 -0.55 8.37 6.52 2k74A17 LEU 69 HA -0.00 -0.01 0.32 -0.75 4.35 3.91 2k74A17 LEU 69 HB2 -0.06 0.19 0.12 -0.04 1.64 1.84 2k74A17 LEU 69 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.50 2k74A17 LEU 69 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 2k74A17 LEU 69 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2k74A17 LEU 69 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 2k74A17 ARG 70 H -0.03 0.60 -0.31 -0.55 8.46 8.17 2k74A17 ARG 70 HA 0.03 0.00 0.35 -0.75 4.34 3.96 2k74A17 ARG 70 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.84 2k74A17 ARG 70 HB3 -0.01 0.18 0.05 -0.04 1.80 1.98 2k74A17 ARG 70 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.58 2k74A17 ARG 70 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 2k74A17 ARG 70 HD2 -0.00 0.07 0.00 -0.04 3.22 3.25 2k74A17 ARG 70 HD3 -0.02 0.06 -0.14 -0.04 3.22 3.09 2k74A17 TYR 71 H 0.11 0.36 -0.12 -0.55 8.29 8.09 2k74A17 TYR 71 HA 0.02 -0.01 0.35 -0.75 4.56 4.17 2k74A17 TYR 71 HB2 -0.05 0.08 0.13 -0.04 3.06 3.18 2k74A17 TYR 71 HB3 -0.02 0.02 -0.05 -0.04 2.98 2.89 2k74A17 TYR 71 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 2k74A17 TYR 71 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2k74A17 VAL 72 H 0.12 0.34 -0.34 -0.55 8.24 7.81 2k74A17 VAL 72 HA 0.13 0.00 0.45 -0.75 4.13 3.95 2k74A17 VAL 72 HB 0.05 0.11 0.17 -0.04 2.12 2.41 2k74A17 VAL 72 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 2k74A17 VAL 72 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 2k74A17 ALA 73 H 0.10 0.51 0.01 -0.55 8.40 8.47 2k74A17 ALA 73 HA 0.15 0.08 0.60 -0.75 4.34 4.41 2k74A17 ALA 73 HB3 0.20 0.03 0.10 -0.04 1.41 1.71 2k74A17 MET 74 H 0.11 0.82 0.00 -0.55 8.47 8.85 2k74A17 MET 74 HA 0.22 -0.03 0.43 -0.75 4.52 4.38 2k74A17 MET 74 HB2 -0.13 0.12 0.06 -0.04 2.15 2.16 2k74A17 MET 74 HB3 -0.05 -0.10 0.04 -0.04 2.03 1.87 2k74A17 MET 74 HG2 0.04 0.08 0.04 -0.04 2.63 2.76 2k74A17 MET 74 HG3 -0.10 -0.03 -0.20 -0.04 2.56 2.19 2k74A17 MET 74 HE3 -0.18 0.01 -0.05 -0.04 2.10 1.84 2k74A17 VAL 75 H 0.15 0.36 -0.72 -0.55 8.24 7.47 2k74A17 VAL 75 HA 0.16 -0.00 0.37 -0.75 4.13 3.90 2k74A17 VAL 75 HB 0.13 0.31 0.14 -0.04 2.12 2.66 2k74A17 VAL 75 HG13 0.07 -0.03 -0.10 -0.04 0.97 0.87 2k74A17 VAL 75 HG23 0.18 0.04 0.10 -0.04 0.95 1.23 2k74A17 ILE 76 H 0.19 0.42 -0.31 -0.55 8.25 8.00 2k74A17 ILE 76 HA 0.21 0.08 0.61 -0.75 4.18 4.34 2k74A17 ILE 76 HB 0.18 0.12 0.10 -0.04 1.89 2.25 2k74A17 ILE 76 HG12 0.09 -0.02 -0.04 -0.04 1.49 1.48 2k74A17 ILE 76 HG13 0.11 -0.01 -0.03 -0.04 1.21 1.24 2k74A17 ILE 76 HG23 0.12 0.00 -0.14 -0.04 0.93 0.86 2k74A17 ILE 76 HD13 0.09 0.02 -0.01 -0.04 0.88 0.93 2k74A17 TRP 77 H 0.36 0.24 -0.10 -0.55 7.97 7.92 2k74A17 TRP 77 HA 0.10 0.07 0.44 -0.75 4.62 4.47 2k74A17 TRP 77 HB2 0.05 0.06 0.09 -0.04 3.23 3.39 2k74A17 TRP 77 HB3 0.04 -0.00 0.15 -0.04 3.23 3.37 2k74A17 TRP 77 HD1 0.05 -0.01 -0.20 -0.04 7.22 7.02 2k74A17 TRP 77 HE1 0.02 0.28 -0.16 -0.04 10.20 10.30 2k74A17 TRP 77 HE3 -0.03 0.01 -0.08 -0.04 7.59 7.45 2k74A17 TRP 77 HZ2 -0.40 -0.03 0.08 -0.04 7.44 7.05 2k74A17 TRP 77 HZ3 -0.16 -0.00 -0.10 -0.04 7.13 6.82 2k74A17 TRP 77 HH2 -0.70 -0.01 -0.03 -0.04 7.19 6.41 2k74A17 LEU 78 H 0.32 0.87 0.07 -0.55 8.37 9.08 2k74A17 LEU 78 HA 0.26 0.04 0.48 -0.75 4.35 4.38 2k74A17 LEU 78 HB2 0.14 0.07 0.11 -0.04 1.64 1.91 2k74A17 LEU 78 HB3 0.17 0.04 0.06 -0.04 1.64 1.87 2k74A17 LEU 78 HG 0.14 -0.11 0.00 -0.04 1.64 1.63 2k74A17 LEU 78 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 2k74A17 LEU 78 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 2k74A17 TYR 79 H 0.30 0.42 -0.19 -0.55 8.29 8.26 2k74A17 TYR 79 HA 0.13 -0.02 0.36 -0.75 4.56 4.27 2k74A17 TYR 79 HB2 0.11 0.21 0.24 -0.04 3.06 3.58 2k74A17 TYR 79 HB3 0.11 0.06 0.15 -0.04 2.98 3.26 2k74A17 TYR 79 HD2 0.10 0.02 -0.00 -0.04 7.15 7.23 2k74A17 TYR 79 HE2 0.11 -0.00 -0.02 -0.04 6.85 6.89 2k74A17 SER 80 H 0.17 0.40 -0.62 -0.55 8.46 7.87 2k74A17 SER 80 HA -0.06 -0.03 0.54 -0.75 4.49 4.18 2k74A17 SER 80 HB2 0.21 -0.09 0.13 -0.04 3.95 4.16 2k74A17 SER 80 HB3 0.09 0.17 0.14 -0.04 3.93 4.29 2k74A17 ALA 81 H 0.13 0.37 -0.20 -0.55 8.40 8.15 2k74A17 ALA 81 HA 0.14 0.02 0.46 -0.75 4.34 4.20 2k74A17 ALA 81 HB3 0.21 0.01 0.19 -0.04 1.41 1.78 2k74A17 PHE 82 H 0.19 0.42 -0.00 -0.55 8.34 8.40 2k74A17 PHE 82 HA -0.06 0.09 0.52 -0.75 4.62 4.42 2k74A17 PHE 82 HB2 0.01 0.03 0.10 -0.04 3.15 3.24 2k74A17 PHE 82 HB3 -0.03 0.02 0.04 -0.04 3.06 3.05 2k74A17 PHE 82 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 2k74A17 PHE 82 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2k74A17 PHE 82 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 2k74A17 ARG 83 H -0.02 0.38 -0.01 -0.55 8.46 8.26 2k74A17 ARG 83 HA -0.09 0.04 0.43 -0.75 4.34 3.97 2k74A17 ARG 83 HB2 -0.30 0.01 0.17 -0.04 1.90 1.74 2k74A17 ARG 83 HB3 -0.41 0.12 0.17 -0.04 1.80 1.64 2k74A17 ARG 83 HG2 -0.03 -0.04 -0.14 -0.04 1.67 1.42 2k74A17 ARG 83 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 2k74A17 ARG 83 HD2 0.13 -0.03 -0.04 -0.04 3.22 3.24 2k74A17 ARG 83 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2k74A17 GLY 84 H -0.17 0.34 -0.21 -0.55 8.43 7.85 2k74A17 GLY 84 HA2 -0.11 -0.03 0.46 -0.51 4.01 3.82 2k74A17 GLY 84 HA3 -0.49 0.24 0.39 -0.51 4.01 3.64 2k74A17 VAL 85 H -0.45 0.49 -0.24 -0.55 8.24 7.48 2k74A17 VAL 85 HA -0.41 -0.03 0.47 -0.75 4.13 3.41 2k74A17 VAL 85 HB -0.32 0.15 0.21 -0.04 2.12 2.12 2k74A17 VAL 85 HG13 -0.21 -0.03 -0.04 -0.04 0.97 0.65 2k74A17 VAL 85 HG23 -0.30 -0.03 0.09 -0.04 0.95 0.67 2k74A17 GLN 86 H -0.30 0.53 -0.25 -0.55 8.47 7.90 2k74A17 GLN 86 HA -0.17 0.03 0.47 -0.75 4.36 3.93 2k74A17 GLN 86 HB2 -0.40 0.04 0.11 -0.04 2.15 1.86 2k74A17 GLN 86 HB3 -0.17 0.05 0.13 -0.04 2.02 1.99 2k74A17 GLN 86 HG2 -0.07 -0.01 -0.12 -0.04 2.40 2.15 2k74A17 GLN 86 HG3 -0.09 -0.04 0.10 -0.04 2.39 2.32 2k74A17 GLN 86 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.85 2k74A17 GLN 86 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 2k74A17 LEU 87 H -0.15 0.42 -0.32 -0.55 8.37 7.78 2k74A17 LEU 87 HA -0.10 0.08 0.63 -0.75 4.35 4.20 2k74A17 LEU 87 HB2 -0.05 0.23 0.15 -0.04 1.64 1.93 2k74A17 LEU 87 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 2k74A17 LEU 87 HG -0.52 -0.01 -0.02 -0.04 1.64 1.04 2k74A17 LEU 87 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.55 2k74A17 LEU 87 HD23 -0.19 0.00 0.00 -0.04 0.89 0.67 2k74A17 THR 88 H -0.12 0.84 0.12 -0.55 8.28 8.57 2k74A17 THR 88 HA -0.00 -0.03 0.40 -0.75 4.39 4.00 2k74A17 THR 88 HB -0.01 -0.04 0.04 -0.04 4.32 4.27 2k74A17 THR 88 HG23 -0.05 -0.02 0.07 -0.04 1.22 1.18 2k74A17 TYR 89 H 0.03 0.51 -0.17 -0.55 8.29 8.11 2k74A17 TYR 89 HA -0.05 -0.03 0.36 -0.75 4.56 4.09 2k74A17 TYR 89 HB2 -0.11 0.04 0.13 -0.04 3.06 3.09 2k74A17 TYR 89 HB3 -0.11 0.14 0.05 -0.04 2.98 3.02 2k74A17 TYR 89 HD2 -0.07 0.03 -0.01 -0.04 7.15 7.05 2k74A17 TYR 89 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.74 2k74A17 GLU 90 H -0.04 0.27 -0.70 -0.55 8.60 7.59 2k74A17 GLU 90 HA -0.27 0.01 0.38 -0.75 4.29 3.66 2k74A17 GLU 90 HB2 -0.08 0.14 0.23 -0.04 2.09 2.33 2k74A17 GLU 90 HB3 -0.09 0.07 0.12 -0.04 1.99 2.05 2k74A17 GLU 90 HG2 -0.12 -0.05 0.01 -0.04 2.34 2.14 2k74A17 GLU 90 HG3 -0.10 -0.00 0.07 -0.04 2.34 2.26 2k74A17 HIS 91 H 0.00 0.52 -0.15 -0.55 8.41 8.24 2k74A17 HIS 91 HA -0.08 0.01 0.45 -0.75 4.63 4.25 2k74A17 HIS 91 HB2 -0.05 -0.02 0.11 -0.04 3.26 3.27 2k74A17 HIS 91 HB3 -0.04 0.15 0.13 -0.04 3.20 3.40 2k74A17 HIS 91 HD2 -0.02 0.02 -0.24 -0.04 6.97 6.69 2k74A17 HIS 91 HE1 0.01 -0.26 0.08 -0.04 7.75 7.54 2k74A17 THR 92 H -0.04 0.42 -0.16 -0.55 8.28 7.94 2k74A17 THR 92 HA -0.01 -0.02 0.42 -0.75 4.39 4.03 2k74A17 THR 92 HB -0.02 -0.03 0.02 -0.04 4.32 4.24 2k74A17 THR 92 HG23 0.05 0.03 -0.07 -0.04 1.22 1.18 2k74A17 MET 93 H -0.48 0.74 0.00 -0.55 8.47 8.19 2k74A17 MET 93 HA -0.19 -0.01 0.33 -0.75 4.52 3.89 2k74A17 MET 93 HB2 -0.80 0.01 0.11 -0.04 2.15 1.43 2k74A17 MET 93 HB3 -0.32 0.12 0.08 -0.04 2.03 1.86 2k74A17 MET 93 HG2 -0.13 0.05 -0.04 -0.04 2.63 2.46 2k74A17 MET 93 HG3 -0.17 -0.05 0.03 -0.04 2.56 2.33 2k74A17 MET 93 HE3 -0.16 -0.01 -0.02 -0.04 2.10 1.87 2k74A17 LEU 94 H -0.20 0.29 -0.51 -0.55 8.37 7.40 2k74A17 LEU 94 HA -0.05 0.32 0.47 -0.75 4.35 4.34 2k74A17 LEU 94 HB2 -0.19 0.11 0.16 -0.04 1.64 1.67 2k74A17 LEU 94 HB3 -0.27 -0.03 0.02 -0.04 1.64 1.32 2k74A17 LEU 94 HG -0.10 -0.12 -0.01 -0.04 1.64 1.37 2k74A17 LEU 94 HD13 -0.03 0.07 0.02 -0.04 0.93 0.94 2k74A17 LEU 94 HD23 -0.06 0.03 0.01 -0.04 0.89 0.83 2k74A17 GLN 95 H -0.18 0.40 -0.07 -0.55 8.47 8.07 2k74A17 GLN 95 HA -0.08 0.03 0.41 -0.75 4.36 3.95 2k74A17 GLN 95 HB2 -0.09 -0.05 0.18 -0.04 2.15 2.14 2k74A17 GLN 95 HB3 -0.05 0.04 0.19 -0.04 2.02 2.17 2k74A17 GLN 95 HG2 -0.02 -0.01 -0.13 -0.04 2.40 2.19 2k74A17 GLN 95 HG3 -0.02 0.11 0.11 -0.04 2.39 2.55 2k74A17 GLN 95 HE21 0.08 -0.20 -0.04 -0.04 6.97 6.77 2k74A17 GLN 95 HE22 0.05 0.37 -0.04 -0.04 7.69 8.03 2k74A17 LEU 96 H -0.05 0.67 -0.12 -0.55 8.37 8.33 2k74A17 LEU 96 HA -0.03 0.02 0.54 -0.75 4.35 4.12 2k74A17 LEU 96 HB2 0.01 0.06 0.02 -0.04 1.64 1.69 2k74A17 LEU 96 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 2k74A17 LEU 96 HG -0.03 -0.03 -0.02 -0.04 1.64 1.52 2k74A17 LEU 96 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 2k74A17 LEU 96 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2k74A17 TYR 97 H 0.03 0.19 -0.61 -0.55 8.29 7.35 2k74A17 TYR 97 HA -0.04 0.08 0.88 -0.75 4.56 4.73 2k74A17 TYR 97 HB2 -0.07 -0.08 0.00 -0.04 3.06 2.88 2k74A17 TYR 97 HB3 -0.07 -0.09 0.17 -0.04 2.98 2.95 2k74A17 TYR 97 HD2 -0.03 0.04 -0.08 -0.04 7.15 7.04 2k74A17 TYR 97 HE2 -0.02 -0.05 0.01 -0.04 6.85 6.75 2k74A17 PRO 98 HA 0.01 0.13 0.56 -0.51 4.44 4.62 2k74A17 PRO 98 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 2k74A17 PRO 98 HB3 -0.03 0.05 0.10 -0.04 2.02 2.11 2k74A17 PRO 98 HG2 -0.09 -0.05 -0.01 -0.04 2.03 1.84 2k74A17 PRO 98 HG3 -0.07 0.01 0.03 -0.04 2.03 1.96 2k74A17 PRO 98 HD2 -0.32 0.03 0.16 -0.04 3.68 3.51 2k74A17 PRO 98 HD3 -0.13 0.24 -0.18 -0.04 3.65 3.54 2k74A17 SER 99 H 0.05 0.16 0.20 -0.55 8.46 8.33 2k74A17 SER 99 HA 0.06 0.20 0.79 -0.75 4.49 4.78 2k74A17 SER 99 HB2 0.05 0.04 0.02 -0.04 3.95 4.02 2k74A17 SER 99 HB3 0.05 -0.02 -0.06 -0.04 3.93 3.85 2k74A17 PRO 100 HA 0.06 0.05 0.45 -0.51 4.44 4.49 2k74A17 PRO 100 HB2 -0.13 -0.02 0.14 -0.04 2.28 2.24 2k74A17 PRO 100 HB3 -0.05 0.05 0.13 -0.04 2.02 2.12 2k74A17 PRO 100 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 2k74A17 PRO 100 HG3 -0.01 0.05 0.11 -0.04 2.03 2.13 2k74A17 PRO 100 HD2 0.03 0.12 0.19 -0.04 3.68 3.98 2k74A17 PRO 100 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 2k74A17 PHE 101 H 0.43 0.23 0.31 -0.55 8.34 8.75 2k74A17 PHE 101 HA 0.02 0.02 0.27 -0.75 4.62 4.18 2k74A17 PHE 101 HB2 -0.01 0.10 0.05 -0.04 3.15 3.26 2k74A17 PHE 101 HB3 0.00 -0.02 0.17 -0.04 3.06 3.17 2k74A17 PHE 101 HD2 -0.01 0.10 -0.06 -0.04 7.28 7.26 2k74A17 PHE 101 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.35 2k74A17 PHE 101 HZ -0.01 -0.06 0.02 -0.04 7.32 7.23 2k74A17 ALA 102 H -0.80 -0.14 -0.96 -0.55 8.40 5.95 2k74A17 ALA 102 HA -0.48 -0.04 0.26 -0.75 4.34 3.33 2k74A17 ALA 102 HB3 -0.13 0.05 -0.00 -0.04 1.41 1.29 2k74A17 THR 103 H -0.13 0.08 0.21 -0.55 8.28 7.89 2k74A17 THR 103 HA -0.04 0.08 0.56 -0.75 4.39 4.24 2k74A17 THR 103 HB -0.06 0.00 0.12 -0.04 4.32 4.34 2k74A17 THR 103 HG23 -0.13 0.05 0.12 -0.04 1.22 1.21 2k74A17 SER 104 H -0.11 0.03 0.09 -0.55 8.46 7.93 2k74A17 SER 104 HA 0.07 0.23 0.89 -0.75 4.49 4.93 2k74A17 SER 104 HB2 -0.01 0.04 0.02 -0.04 3.95 3.95 2k74A17 SER 104 HB3 -0.09 -0.03 0.21 -0.04 3.93 3.98 2k74A17 ASP 105 H -0.20 0.14 0.16 -0.55 8.40 7.96 2k74A17 ASP 105 HA -0.23 0.17 0.56 -0.75 4.63 4.39 2k74A17 ASP 105 HB2 -0.02 0.02 0.02 -0.04 2.71 2.69 2k74A17 ASP 105 HB3 0.06 -0.11 0.26 -0.04 2.70 2.87 2k74A17 PHE 106 H 0.14 0.19 0.21 -0.55 8.34 8.33 2k74A17 PHE 106 HA 0.03 0.17 0.89 -0.75 4.62 4.95 2k74A17 PHE 106 HB2 0.03 -0.03 0.01 -0.04 3.15 3.11 2k74A17 PHE 106 HB3 0.02 0.06 0.10 -0.04 3.06 3.19 2k74A17 PHE 106 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.21 2k74A17 PHE 106 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 2k74A17 PHE 106 HZ -0.00 0.01 -0.05 -0.04 7.32 7.23 2k74A17 MET 107 H 0.19 0.14 0.14 -0.55 8.47 8.39 2k74A17 MET 107 HA 0.11 0.15 0.76 -0.75 4.52 4.79 2k74A17 MET 107 HB2 0.08 0.05 0.07 -0.04 2.15 2.31 2k74A17 MET 107 HB3 0.07 0.00 0.04 -0.04 2.03 2.10 2k74A17 MET 107 HG2 0.07 -0.00 0.03 -0.04 2.63 2.68 2k74A17 MET 107 HG3 0.12 -0.08 0.05 -0.04 2.56 2.61 2k74A17 MET 107 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 2k74A17 VAL 108 H 0.14 0.13 0.16 -0.55 8.24 8.11 2k74A17 VAL 108 HA 0.32 -0.02 0.35 -0.75 4.13 4.03 2k74A17 VAL 108 HB 0.32 0.06 -0.02 -0.04 2.12 2.44 2k74A17 VAL 108 HG13 0.20 0.05 0.16 -0.04 0.97 1.34 2k74A17 VAL 108 HG23 0.11 -0.01 0.10 -0.04 0.95 1.10 2k74A17 ARG 109 H 0.15 0.11 0.18 -0.55 8.46 8.33 2k74A17 ARG 109 HA 0.06 0.16 0.92 -0.75 4.34 4.72 2k74A17 ARG 109 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 2k74A17 ARG 109 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 2k74A17 ARG 109 HG2 -0.01 0.13 0.12 -0.04 1.67 1.88 2k74A17 ARG 109 HG3 -0.22 -0.04 0.23 -0.04 1.67 1.60 2k74A17 ARG 109 HD2 -0.16 -0.01 0.03 -0.04 3.22 3.04 2k74A17 ARG 109 HD3 -0.10 -0.00 0.02 -0.04 3.22 3.10 2k74A17 PHE 110 H 0.13 0.30 0.08 -0.55 8.34 8.29 2k74A17 PHE 110 HA -0.08 0.17 0.84 -0.75 4.62 4.79 2k74A17 PHE 110 HB2 -0.20 -0.01 -0.04 -0.04 3.15 2.86 2k74A17 PHE 110 HB3 -0.21 0.01 0.01 -0.04 3.06 2.83 2k74A17 PHE 110 HD2 0.07 -0.07 -0.30 -0.04 7.28 6.93 2k74A17 PHE 110 HE2 0.31 -0.06 -0.04 -0.04 7.38 7.54 2k74A17 PHE 110 HZ 0.34 -0.02 -0.03 -0.04 7.32 7.57 2k74A17 PRO 111 HA -0.60 0.05 0.33 -0.51 4.44 3.72 2k74A17 PRO 111 HB2 -1.38 -0.04 -0.03 -0.04 2.28 0.79 2k74A17 PRO 111 HB3 -3.48 0.01 0.12 -0.04 2.02 -1.37 2k74A17 PRO 111 HG2 -0.38 0.06 0.06 -0.04 2.03 1.74 2k74A17 PRO 111 HG3 -0.48 0.07 0.09 -0.04 2.03 1.67 2k74A17 PRO 111 HD2 -0.02 0.12 0.20 -0.04 3.68 3.95 2k74A17 PRO 111 HD3 -0.20 0.19 0.16 -0.04 3.65 3.76 2k74A17 GLU 112 H -0.37 0.13 0.18 -0.55 8.60 8.00 2k74A17 GLU 112 HA -0.11 0.26 0.77 -0.75 4.29 4.45 2k74A17 GLU 112 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 2k74A17 GLU 112 HB3 -0.01 0.07 0.07 -0.04 1.99 2.07 2k74A17 GLU 112 HG2 0.12 -0.04 0.09 -0.04 2.34 2.47 2k74A17 GLU 112 HG3 0.26 0.01 -0.11 -0.04 2.34 2.46 2k74A17 TRP 113 H -0.55 0.02 -0.08 -0.55 7.97 6.81 2k74A17 TRP 113 HA 0.01 0.24 0.74 -0.75 4.62 4.85 2k74A17 TRP 113 HB2 0.01 0.05 0.16 -0.04 3.23 3.41 2k74A17 TRP 113 HB3 0.01 -0.00 0.04 -0.04 3.23 3.24 2k74A17 TRP 113 HD1 0.02 0.02 -0.20 -0.04 7.22 7.03 2k74A17 TRP 113 HE1 0.04 0.03 -0.06 -0.04 10.20 10.17 2k74A17 TRP 113 HE3 0.02 -0.00 0.04 -0.04 7.59 7.61 2k74A17 TRP 113 HZ2 0.05 0.04 0.00 -0.04 7.44 7.49 2k74A17 TRP 113 HZ3 0.02 0.04 0.03 -0.04 7.13 7.18 2k74A17 TRP 113 HH2 0.03 0.04 0.02 -0.04 7.19 7.24 2k74A17 LEU 114 H -0.31 0.14 -0.65 -0.55 8.37 7.01 2k74A17 LEU 114 HA 0.02 0.28 0.87 -0.75 4.35 4.77 2k74A17 LEU 114 HB2 -0.40 0.01 -0.02 -0.04 1.64 1.19 2k74A17 LEU 114 HB3 -0.13 -0.06 0.12 -0.04 1.64 1.53 2k74A17 LEU 114 HG 0.10 0.08 -0.23 -0.04 1.64 1.55 2k74A17 LEU 114 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 2k74A17 LEU 114 HD23 0.09 0.01 0.00 -0.04 0.89 0.95 2k74A17 PRO 115 HA 0.03 0.02 0.29 -0.51 4.44 4.27 2k74A17 PRO 115 HB2 -0.01 0.08 -0.07 -0.04 2.28 2.23 2k74A17 PRO 115 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 2k74A17 PRO 115 HG2 -0.04 0.08 -0.00 -0.04 2.03 2.02 2k74A17 PRO 115 HG3 0.01 0.08 -0.01 -0.04 2.03 2.06 2k74A17 PRO 115 HD2 0.03 0.16 0.07 -0.04 3.68 3.90 2k74A17 PRO 115 HD3 0.05 0.18 -0.56 -0.04 3.65 3.28 2k74A17 LEU 116 H -0.04 -0.03 -1.43 -0.55 8.37 6.32 2k74A17 LEU 116 HA 0.04 0.07 0.25 -0.75 4.35 3.96 2k74A17 LEU 116 HB2 -0.00 -0.06 -0.01 -0.04 1.64 1.52 2k74A17 LEU 116 HB3 -0.11 0.05 -0.08 -0.04 1.64 1.46 2k74A17 LEU 116 HG 0.08 0.06 0.04 -0.04 1.64 1.78 2k74A17 LEU 116 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 2k74A17 LEU 116 HD23 0.13 0.00 -0.05 -0.04 0.89 0.94 2k74A17 ASP 117 H -0.26 0.37 -0.25 -0.55 8.40 7.71 2k74A17 ASP 117 HA -0.77 0.30 0.62 -0.75 4.63 4.02 2k74A17 ASP 117 HB2 -0.68 0.01 -0.11 -0.04 2.71 1.88 2k74A17 ASP 117 HB3 -1.35 -0.02 -0.05 -0.04 2.70 1.23 2k74A17 LYS 118 H -0.12 0.03 -0.10 -0.55 8.42 7.68 2k74A17 LYS 118 HA -0.06 0.12 0.41 -0.75 4.32 4.03 2k74A17 LYS 118 HB2 -0.02 0.03 0.04 -0.04 1.87 1.87 2k74A17 LYS 118 HB3 0.06 -0.08 0.07 -0.04 1.79 1.80 2k74A17 LYS 118 HG2 0.09 0.03 -0.23 -0.04 1.46 1.30 2k74A17 LYS 118 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2k74A17 LYS 118 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 2k74A17 LYS 118 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2k74A17 LYS 118 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 2k74A17 LYS 118 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.97 2k74A17 TRP 119 H 0.18 0.44 0.05 -0.55 7.97 8.10 2k74A17 TRP 119 HA -0.03 0.03 0.43 -0.75 4.62 4.29 2k74A17 TRP 119 HB2 -0.03 -0.15 0.09 -0.04 3.23 3.10 2k74A17 TRP 119 HB3 -0.03 0.11 -0.09 -0.04 3.23 3.17 2k74A17 TRP 119 HD1 -0.00 0.02 -0.13 -0.04 7.22 7.06 2k74A17 TRP 119 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 2k74A17 TRP 119 HE3 -0.01 -0.02 -0.02 -0.04 7.59 7.50 2k74A17 TRP 119 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 2k74A17 TRP 119 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 2k74A17 TRP 119 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 2k74A17 VAL 120 H 0.02 0.07 -1.06 -0.55 8.24 6.71 2k74A17 VAL 120 HA -0.10 0.09 0.76 -0.75 4.13 4.12 2k74A17 VAL 120 HB 0.04 0.31 0.18 -0.04 2.12 2.62 2k74A17 VAL 120 HG13 -0.02 -0.07 -0.01 -0.04 0.97 0.82 2k74A17 VAL 120 HG23 0.16 0.00 -0.27 -0.04 0.95 0.80 2k74A17 PRO 121 HA -0.03 0.18 0.49 -0.51 4.44 4.57 2k74A17 PRO 121 HB2 -0.04 -0.03 -0.01 -0.04 2.28 2.15 2k74A17 PRO 121 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 2k74A17 PRO 121 HG2 -0.10 -0.04 0.02 -0.04 2.03 1.87 2k74A17 PRO 121 HG3 -0.11 0.09 0.03 -0.04 2.03 2.00 2k74A17 PRO 121 HD2 -0.15 0.02 0.05 -0.04 3.68 3.55 2k74A17 PRO 121 HD3 -0.15 0.35 -0.44 -0.04 3.65 3.37 2k74A17 GLN 122 H -0.06 0.16 -0.11 -0.55 8.47 7.92 2k74A17 GLN 122 HA -0.03 0.09 0.43 -0.75 4.36 4.10 2k74A17 GLN 122 HB2 -0.06 -0.04 0.09 -0.04 2.15 2.10 2k74A17 GLN 122 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.96 2k74A17 GLN 122 HG2 -0.05 0.02 0.04 -0.04 2.40 2.37 2k74A17 GLN 122 HG3 -0.08 -0.02 0.05 -0.04 2.39 2.31 2k74A17 GLN 122 HE21 -0.06 -0.00 0.01 -0.04 6.97 6.87 2k74A17 GLN 122 HE22 -0.07 -0.00 0.01 -0.04 7.69 7.59 2k74A17 VAL 123 H -0.03 0.10 -0.26 -0.55 8.24 7.50 2k74A17 VAL 123 HA -0.07 0.18 0.69 -0.75 4.13 4.18 2k74A17 VAL 123 HB -0.11 0.04 0.15 -0.04 2.12 2.16 2k74A17 VAL 123 HG13 -0.21 -0.00 0.02 -0.04 0.97 0.74 2k74A17 VAL 123 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 2k74A17 PHE 124 H 0.02 0.29 -0.46 -0.55 8.34 7.64 2k74A17 PHE 124 HA -0.14 -0.01 0.37 -0.75 4.62 4.09 2k74A17 PHE 124 HB2 -0.15 0.28 -0.37 -0.04 3.15 2.87 2k74A17 PHE 124 HB3 -0.14 -0.02 -0.05 -0.04 3.06 2.81 2k74A17 PHE 124 HD2 -0.25 0.07 -0.03 -0.04 7.28 7.03 2k74A17 PHE 124 HE2 -1.08 -0.06 -0.08 -0.04 7.38 6.12 2k74A17 PHE 124 HZ -0.74 -0.05 -0.06 -0.04 7.32 6.42 2k74A17 VAL 125 H 0.07 0.39 0.08 -0.55 8.24 8.23 2k74A17 VAL 125 HA 0.10 -0.09 0.50 -0.75 4.13 3.88 2k74A17 VAL 125 HB 0.03 0.06 0.21 -0.04 2.12 2.38 2k74A17 VAL 125 HG13 0.01 -0.03 0.13 -0.04 0.97 1.04 2k74A17 VAL 125 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 2k74A17 ALA 126 H 0.09 -0.00 0.26 -0.55 8.40 8.20 2k74A17 ALA 126 HA 0.03 0.24 0.62 -0.75 4.34 4.48 2k74A17 ALA 126 HB3 0.09 -0.05 -0.13 -0.04 1.41 1.27 2k74A17 SER 127 H 0.03 0.54 0.08 -0.55 8.46 8.57 2k74A17 SER 127 HA 0.03 -0.02 0.54 -0.75 4.49 4.28 2k74A17 SER 127 HB2 0.02 0.10 -0.00 -0.04 3.95 4.02 2k74A17 SER 127 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 2k74A17 GLY 128 H 0.03 0.16 0.14 -0.55 8.43 8.21 2k74A17 GLY 128 HA2 0.02 0.03 0.29 -0.51 4.01 3.83 2k74A17 GLY 128 HA3 0.03 0.28 0.69 -0.51 4.01 4.50 2k74A17 ASP 129 H 0.03 0.17 0.15 -0.55 8.40 8.20 2k74A17 ASP 129 HA 0.04 0.14 0.72 -0.75 4.63 4.78 2k74A17 ASP 129 HB2 0.02 0.04 -0.01 -0.04 2.71 2.72 2k74A17 ASP 129 HB3 0.00 0.08 0.10 -0.04 2.70 2.84 2k74A17 CYS 130 H 0.06 0.25 0.22 -0.55 8.50 8.48 2k74A17 CYS 130 HA 0.12 0.03 0.90 -0.75 4.58 4.88 2k74A17 CYS 130 HB2 0.07 0.10 0.20 -0.04 2.97 3.30 2k74A17 CYS 130 HB3 0.06 0.09 0.03 -0.04 2.97 3.10 2k74A17 ALA 131 H 0.23 0.10 0.18 -0.55 8.40 8.36 2k74A17 ALA 131 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 2k74A17 ALA 131 HB3 -0.17 0.02 -0.02 -0.04 1.41 1.20 2k74A17 GLU 132 H 0.06 -0.03 -0.56 -0.55 8.60 7.52 2k74A17 GLU 132 HA 0.02 0.12 0.38 -0.75 4.29 4.06 2k74A17 GLU 132 HB2 0.03 -0.05 -0.10 -0.04 2.09 1.93 2k74A17 GLU 132 HB3 0.05 0.02 -0.09 -0.04 1.99 1.93 2k74A17 GLU 132 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 2k74A17 GLU 132 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2k74A17 ARG 133 H 0.03 0.16 0.15 -0.55 8.46 8.25 2k74A17 ARG 133 HA 0.08 0.01 0.65 -0.75 4.34 4.32 2k74A17 ARG 133 HB2 0.02 0.08 0.09 -0.04 1.90 2.05 2k74A17 ARG 133 HB3 0.03 0.04 0.09 -0.04 1.80 1.92 2k74A17 ARG 133 HG2 0.05 -0.04 -0.26 -0.04 1.67 1.38 2k74A17 ARG 133 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.57 2k74A17 ARG 133 HD2 0.00 0.04 -0.09 -0.04 3.22 3.13 2k74A17 ARG 133 HD3 -0.03 -0.05 -0.16 -0.04 3.22 2.95 2k74A17 GLN 134 H 0.14 0.00 0.23 -0.55 8.47 8.29 2k74A17 GLN 134 HA 0.14 0.26 0.89 -0.75 4.36 4.89 2k74A17 GLN 134 HB2 0.17 -0.06 0.07 -0.04 2.15 2.30 2k74A17 GLN 134 HB3 0.17 0.02 0.03 -0.04 2.02 2.20 2k74A17 GLN 134 HG2 0.09 -0.03 -0.57 -0.04 2.40 1.85 2k74A17 GLN 134 HG3 0.09 0.01 -0.07 -0.04 2.39 2.38 2k74A17 GLN 134 HE21 0.06 0.04 0.05 -0.04 6.97 7.07 2k74A17 GLN 134 HE22 0.05 0.03 0.10 -0.04 7.69 7.83 2k74A17 TRP 135 H 0.23 -0.06 0.17 -0.55 7.97 7.77 2k74A17 TRP 135 HA 0.12 0.10 0.45 -0.75 4.62 4.54 2k74A17 TRP 135 HB2 0.21 0.28 0.05 -0.04 3.23 3.73 2k74A17 TRP 135 HB3 0.18 -0.10 -0.06 -0.04 3.23 3.21 2k74A17 TRP 135 HD1 0.14 -0.10 -0.18 -0.04 7.22 7.04 2k74A17 TRP 135 HE1 0.26 -0.04 -0.12 -0.04 10.20 10.26 2k74A17 TRP 135 HE3 0.11 0.09 0.12 -0.04 7.59 7.87 2k74A17 TRP 135 HZ2 0.27 -0.04 0.02 -0.04 7.44 7.64 2k74A17 TRP 135 HZ3 0.05 0.01 0.04 -0.04 7.13 7.19 2k74A17 TRP 135 HH2 0.09 -0.02 0.03 -0.04 7.19 7.25 2k74A17 ASP 136 H -0.96 0.26 0.16 -0.55 8.40 7.31 2k74A17 ASP 136 HA -0.05 0.13 1.00 -0.75 4.63 4.96 2k74A17 ASP 136 HB2 -0.06 -0.01 -0.31 -0.04 2.71 2.29 2k74A17 ASP 136 HB3 -0.05 -0.06 -0.38 -0.04 2.70 2.17 2k74A17 PHE 137 H 0.32 0.81 0.33 -0.55 8.34 9.24 2k74A17 PHE 137 HA -0.16 0.18 0.96 -0.75 4.62 4.84 2k74A17 PHE 137 HB2 -0.10 0.00 -0.06 -0.04 3.15 2.95 2k74A17 PHE 137 HB3 -0.36 0.02 0.03 -0.04 3.06 2.71 2k74A17 PHE 137 HD2 -0.16 0.03 -0.07 -0.04 7.28 7.04 2k74A17 PHE 137 HE2 -0.03 0.03 -0.00 -0.04 7.38 7.33 2k74A17 PHE 137 HZ -0.04 0.02 0.01 -0.04 7.32 7.27 2k74A17 LEU 138 H -0.74 0.22 0.15 -0.55 8.37 7.46 2k74A17 LEU 138 HA -0.17 0.07 0.33 -0.75 4.35 3.82 2k74A17 LEU 138 HB2 0.41 -0.02 -0.45 -0.04 1.64 1.54 2k74A17 LEU 138 HB3 0.30 0.06 0.17 -0.04 1.64 2.13 2k74A17 LEU 138 HG 0.01 0.03 0.09 -0.04 1.64 1.73 2k74A17 LEU 138 HD13 -0.36 -0.02 0.03 -0.04 0.93 0.53 2k74A17 LEU 138 HD23 0.22 0.01 -0.01 -0.04 0.89 1.06 2k74A17 GLY 139 H -0.08 -0.04 -0.85 -0.55 8.43 6.91 2k74A17 GLY 139 HA2 -0.06 -0.01 0.14 -0.51 4.01 3.56 2k74A17 GLY 139 HA3 -0.02 0.17 0.57 -0.51 4.01 4.22 2k74A17 LEU 140 H 0.22 0.56 -0.14 -0.55 8.37 8.45 2k74A17 LEU 140 HA -0.04 0.19 0.91 -0.75 4.35 4.65 2k74A17 LEU 140 HB2 0.25 0.12 0.07 -0.04 1.64 2.04 2k74A17 LEU 140 HB3 -0.58 -0.03 0.01 -0.04 1.64 0.99 2k74A17 LEU 140 HG -0.05 0.07 -0.42 -0.04 1.64 1.20 2k74A17 LEU 140 HD13 -0.39 -0.00 -0.07 -0.04 0.93 0.43 2k74A17 LEU 140 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.60 2k74A17 GLU 141 H -0.04 0.19 0.15 -0.55 8.60 8.35 2k74A17 GLU 141 HA 0.09 0.15 0.63 -0.75 4.29 4.41 2k74A17 GLU 141 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 2k74A17 GLU 141 HB3 0.08 0.03 0.11 -0.04 1.99 2.17 2k74A17 GLU 141 HG2 0.03 0.12 0.00 -0.04 2.34 2.45 2k74A17 GLU 141 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 2k74A17 MET 142 H 0.19 0.38 0.33 -0.55 8.47 8.83 2k74A17 MET 142 HA 0.38 0.03 0.42 -0.75 4.52 4.60 2k74A17 MET 142 HB2 0.19 0.08 0.25 -0.04 2.15 2.63 2k74A17 MET 142 HB3 0.12 0.01 0.03 -0.04 2.03 2.14 2k74A17 MET 142 HG2 0.14 -0.04 0.03 -0.04 2.63 2.72 2k74A17 MET 142 HG3 0.31 0.01 0.04 -0.04 2.56 2.88 2k74A17 MET 142 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.97 2k74A17 PRO 143 HA -0.00 0.05 0.29 -0.51 4.44 4.27 2k74A17 PRO 143 HB2 0.08 0.06 -0.08 -0.04 2.28 2.30 2k74A17 PRO 143 HB3 -0.11 0.05 0.02 -0.04 2.02 1.94 2k74A17 PRO 143 HG2 0.11 0.11 0.01 -0.04 2.03 2.22 2k74A17 PRO 143 HG3 -0.08 0.04 0.06 -0.04 2.03 2.00 2k74A17 PRO 143 HD2 0.10 -0.01 0.03 -0.04 3.68 3.76 2k74A17 PRO 143 HD3 0.07 0.15 0.16 -0.04 3.65 3.99 2k74A17 GLN 144 H 0.01 0.20 -0.67 -0.55 8.47 7.47 2k74A17 GLN 144 HA -0.04 0.07 0.48 -0.75 4.36 4.11 2k74A17 GLN 144 HB2 -0.12 -0.05 0.07 -0.04 2.15 2.02 2k74A17 GLN 144 HB3 -0.35 0.12 0.10 -0.04 2.02 1.86 2k74A17 GLN 144 HG2 -0.45 0.01 -0.15 -0.04 2.40 1.76 2k74A17 GLN 144 HG3 -0.16 -0.01 0.04 -0.04 2.39 2.23 2k74A17 GLN 144 HE21 -0.16 -0.00 -0.02 -0.04 6.97 6.75 2k74A17 GLN 144 HE22 -0.13 0.04 -0.01 -0.04 7.69 7.55 2k74A17 TRP 145 H 0.04 0.42 0.09 -0.55 7.97 7.97 2k74A17 TRP 145 HA 0.03 0.05 0.43 -0.75 4.62 4.37 2k74A17 TRP 145 HB2 0.02 0.02 0.23 -0.04 3.23 3.47 2k74A17 TRP 145 HB3 -0.00 -0.02 -0.01 -0.04 3.23 3.15 2k74A17 TRP 145 HD1 0.07 -0.03 -0.28 -0.04 7.22 6.93 2k74A17 TRP 145 HE1 0.13 0.26 0.09 -0.04 10.20 10.64 2k74A17 TRP 145 HE3 0.03 -0.05 0.02 -0.04 7.59 7.56 2k74A17 TRP 145 HZ2 0.12 0.05 -0.09 -0.04 7.44 7.49 2k74A17 TRP 145 HZ3 0.05 0.01 -0.02 -0.04 7.13 7.12 2k74A17 TRP 145 HH2 0.08 0.02 -0.04 -0.04 7.19 7.21 2k74A17 LEU 146 H 0.22 0.61 -0.01 -0.55 8.37 8.65 2k74A17 LEU 146 HA 0.06 -0.00 0.32 -0.75 4.35 3.97 2k74A17 LEU 146 HB2 0.04 -0.02 -0.00 -0.04 1.64 1.62 2k74A17 LEU 146 HB3 0.07 0.09 -0.03 -0.04 1.64 1.73 2k74A17 LEU 146 HG -0.02 -0.07 -0.02 -0.04 1.64 1.49 2k74A17 LEU 146 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2k74A17 LEU 146 HD23 0.14 0.02 -0.21 -0.04 0.89 0.81 2k74A17 LEU 147 H 0.09 0.35 -0.66 -0.55 8.37 7.60 2k74A17 LEU 147 HA 0.17 -0.04 0.38 -0.75 4.35 4.11 2k74A17 LEU 147 HB2 0.04 0.18 0.20 -0.04 1.64 2.02 2k74A17 LEU 147 HB3 0.02 0.13 0.07 -0.04 1.64 1.83 2k74A17 LEU 147 HG -0.00 -0.06 0.06 -0.04 1.64 1.60 2k74A17 LEU 147 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2k74A17 LEU 147 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 2k74A17 GLY 148 H 0.12 0.54 -0.23 -0.55 8.43 8.32 2k74A17 GLY 148 HA2 0.10 -0.01 0.42 -0.51 4.01 4.01 2k74A17 GLY 148 HA3 0.19 0.04 0.37 -0.51 4.01 4.11 2k74A17 ILE 149 H 0.11 0.39 -0.16 -0.55 8.25 8.04 2k74A17 ILE 149 HA 0.08 0.03 0.49 -0.75 4.18 4.02 2k74A17 ILE 149 HB -0.09 0.13 0.15 -0.04 1.89 2.04 2k74A17 ILE 149 HG12 -0.07 -0.01 -0.02 -0.04 1.49 1.35 2k74A17 ILE 149 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 2k74A17 ILE 149 HG23 -0.37 -0.01 -0.09 -0.04 0.93 0.41 2k74A17 ILE 149 HD13 0.09 -0.00 -0.12 -0.04 0.88 0.81 2k74A17 PHE 150 H 0.13 0.63 -0.07 -0.55 8.34 8.48 2k74A17 PHE 150 HA -0.10 -0.01 0.35 -0.75 4.62 4.11 2k74A17 PHE 150 HB2 -0.04 0.06 0.14 -0.04 3.15 3.26 2k74A17 PHE 150 HB3 -0.02 0.07 0.06 -0.04 3.06 3.13 2k74A17 PHE 150 HD2 -0.05 -0.04 -0.03 -0.04 7.28 7.11 2k74A17 PHE 150 HE2 -0.10 -0.02 -0.13 -0.04 7.38 7.10 2k74A17 PHE 150 HZ -0.10 -0.02 0.02 -0.04 7.32 7.19 2k74A17 ILE 151 H 0.19 0.58 -0.24 -0.55 8.25 8.24 2k74A17 ILE 151 HA 0.15 0.02 0.40 -0.75 4.18 4.00 2k74A17 ILE 151 HB 0.11 0.17 0.16 -0.04 1.89 2.29 2k74A17 ILE 151 HG12 0.03 -0.05 0.05 -0.04 1.49 1.47 2k74A17 ILE 151 HG13 0.07 0.20 0.12 -0.04 1.21 1.56 2k74A17 ILE 151 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 2k74A17 ILE 151 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.85 2k74A17 ALA 152 H 0.17 0.40 -0.14 -0.55 8.40 8.28 2k74A17 ALA 152 HA 0.14 -0.00 0.41 -0.75 4.34 4.14 2k74A17 ALA 152 HB3 0.19 0.03 0.13 -0.04 1.41 1.72 2k74A17 TYR 153 H 0.38 0.79 -0.06 -0.55 8.29 8.85 2k74A17 TYR 153 HA 0.35 -0.00 0.41 -0.75 4.56 4.56 2k74A17 TYR 153 HB2 -0.08 0.15 0.14 -0.04 3.06 3.23 2k74A17 TYR 153 HB3 -0.18 -0.01 -0.05 -0.04 2.98 2.70 2k74A17 TYR 153 HD2 -0.30 -0.02 -0.02 -0.04 7.15 6.76 2k74A17 TYR 153 HE2 0.00 0.01 -0.02 -0.04 6.85 6.79 2k74A17 LEU 154 H 0.37 0.65 -0.12 -0.55 8.37 8.72 2k74A17 LEU 154 HA 0.73 0.01 0.47 -0.75 4.35 4.81 2k74A17 LEU 154 HB2 0.27 -0.10 0.13 -0.04 1.64 1.91 2k74A17 LEU 154 HB3 0.32 0.21 0.18 -0.04 1.64 2.30 2k74A17 LEU 154 HG 0.19 0.25 0.03 -0.04 1.64 2.07 2k74A17 LEU 154 HD13 0.17 -0.04 -0.24 -0.04 0.93 0.77 2k74A17 LEU 154 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.93 2k74A17 ILE 155 H 0.23 0.54 -0.23 -0.55 8.25 8.24 2k74A17 ILE 155 HA 0.11 0.02 0.53 -0.75 4.18 4.09 2k74A17 ILE 155 HB 0.12 0.28 0.17 -0.04 1.89 2.42 2k74A17 ILE 155 HG12 0.06 -0.02 -0.01 -0.04 1.49 1.48 2k74A17 ILE 155 HG13 0.06 -0.05 0.05 -0.04 1.21 1.23 2k74A17 ILE 155 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 2k74A17 ILE 155 HD13 0.08 0.01 -0.02 -0.04 0.88 0.92 2k74A17 VAL 156 H 0.12 0.61 -0.08 -0.55 8.24 8.34 2k74A17 VAL 156 HA -0.05 0.01 0.41 -0.75 4.13 3.74 2k74A17 VAL 156 HB -0.11 0.14 0.18 -0.04 2.12 2.28 2k74A17 VAL 156 HG13 -0.31 -0.02 -0.10 -0.04 0.97 0.50 2k74A17 VAL 156 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 2k74A17 ALA 157 H -0.08 0.43 -0.24 -0.55 8.40 7.96 2k74A17 ALA 157 HA -0.53 0.05 0.38 -0.75 4.34 3.48 2k74A17 ALA 157 HB3 -0.80 0.03 0.04 -0.04 1.41 0.65 2k74A17 VAL 158 H 0.01 0.42 -0.21 -0.55 8.24 7.91 2k74A17 VAL 158 HA -0.02 -0.00 0.35 -0.75 4.13 3.70 2k74A17 VAL 158 HB 0.04 0.15 0.14 -0.04 2.12 2.41 2k74A17 VAL 158 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2k74A17 VAL 158 HG23 0.09 0.02 0.09 -0.04 0.95 1.10 2k74A17 LEU 159 H -0.03 0.41 -0.42 -0.55 8.37 7.77 2k74A17 LEU 159 HA -0.00 0.05 0.54 -0.75 4.35 4.18 2k74A17 LEU 159 HB2 -0.03 0.13 0.13 -0.04 1.64 1.82 2k74A17 LEU 159 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 2k74A17 LEU 159 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2k74A17 LEU 159 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2k74A17 LEU 159 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2k74A17 VAL 160 H -0.10 0.67 0.03 -0.55 8.24 8.30 2k74A17 VAL 160 HA -0.02 0.01 0.36 -0.75 4.13 3.72 2k74A17 VAL 160 HB -0.19 0.03 0.15 -0.04 2.12 2.06 2k74A17 VAL 160 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 2k74A17 VAL 160 HG23 -0.17 -0.01 0.00 -0.04 0.95 0.73 2k74A17 VAL 161 H -0.06 0.42 -0.51 -0.55 8.24 7.54 2k74A17 VAL 161 HA -0.01 0.11 0.55 -0.75 4.13 4.03 2k74A17 VAL 161 HB -0.06 0.10 0.06 -0.04 2.12 2.18 2k74A17 VAL 161 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.71 2k74A17 VAL 161 HG23 -0.10 0.00 -0.08 -0.04 0.95 0.73 2k74A17 ILE 162 H -0.01 0.37 -0.10 -0.55 8.25 7.97 2k74A17 ILE 162 HA 0.02 0.03 0.38 -0.75 4.18 3.86 2k74A17 ILE 162 HB 0.01 0.06 0.14 -0.04 1.89 2.06 2k74A17 ILE 162 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 2k74A17 ILE 162 HG13 0.00 0.10 0.15 -0.04 1.21 1.42 2k74A17 ILE 162 HG23 0.02 -0.03 0.05 -0.04 0.93 0.93 2k74A17 ILE 162 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.82 2k74A17 SER 163 H 0.01 0.20 -0.93 -0.55 8.46 7.20 2k74A17 SER 163 HA 0.02 -0.03 0.35 -0.75 4.49 4.08 2k74A17 SER 163 HB2 0.03 0.23 -0.02 -0.04 3.95 4.15 2k74A17 SER 163 HB3 0.02 -0.13 0.10 -0.04 3.93 3.88 2k74A17 GLN 164 H 0.05 0.32 -0.79 -0.55 8.47 7.51 2k74A17 GLN 164 HA 0.08 0.04 0.46 -0.75 4.36 4.18 2k74A17 GLN 164 HB2 0.20 -0.12 0.15 -0.04 2.15 2.33 2k74A17 GLN 164 HB3 0.07 0.10 0.05 -0.04 2.02 2.20 2k74A17 GLN 164 HG2 0.06 -0.02 -0.36 -0.04 2.40 2.04 2k74A17 GLN 164 HG3 0.10 0.06 0.08 -0.04 2.39 2.60 2k74A17 GLN 164 HE21 0.04 0.01 0.06 -0.04 6.97 7.03 2k74A17 GLN 164 HE22 0.05 0.03 -0.01 -0.04 7.69 7.73 2k74A17 PRO 165 HA 0.09 0.13 0.47 -0.51 4.44 4.63 2k74A17 PRO 165 HB2 0.07 0.03 0.14 -0.04 2.28 2.48 2k74A17 PRO 165 HB3 0.06 0.01 0.09 -0.04 2.02 2.13 2k74A17 PRO 165 HG2 0.06 -0.02 -0.12 -0.04 2.03 1.90 2k74A17 PRO 165 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 2k74A17 PRO 165 HD2 0.07 0.02 -0.01 -0.04 3.68 3.72 2k74A17 PRO 165 HD3 0.06 0.41 -0.07 -0.04 3.65 4.01 2k74A17 PHE 166 H 0.39 0.09 -0.97 -0.55 8.34 7.29 2k74A17 PHE 166 HA 0.00 -0.07 0.34 -0.75 4.62 4.14 2k74A17 PHE 166 HB2 0.02 0.06 -0.33 -0.04 3.15 2.86 2k74A17 PHE 166 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 2k74A17 PHE 166 HD2 0.01 0.05 0.00 -0.04 7.28 7.29 2k74A17 PHE 166 HE2 -0.00 0.02 0.03 -0.04 7.38 7.38 2k74A17 PHE 166 HZ -0.01 -0.02 0.06 -0.04 7.32 7.31 2k74A17 LYS 167 H -0.04 0.02 0.05 -0.55 8.42 7.90 2k74A17 LYS 167 HA 0.03 0.18 0.48 -0.75 4.32 4.26 2k74A17 LYS 167 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.77 2k74A17 LYS 167 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 2k74A17 LYS 167 HG2 -0.06 -0.01 0.07 -0.04 1.46 1.42 2k74A17 LYS 167 HG3 -0.08 0.00 -0.04 -0.04 1.46 1.31 2k74A17 LYS 167 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 2k74A17 LYS 167 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2k74A17 LYS 167 HE2 -0.05 0.03 0.01 -0.04 2.99 2.94 2k74A17 LYS 167 HE3 -0.09 0.00 0.01 -0.04 2.99 2.86 2k74A17 ALA 168 H -0.00 0.13 -0.00 -0.55 8.40 7.98 2k74A17 ALA 168 HA -0.01 0.04 0.48 -0.75 4.34 4.09 2k74A17 ALA 168 HB3 0.02 0.06 -0.06 -0.04 1.41 1.39 2k74A17 LYS 169 H -0.02 0.13 0.08 -0.55 8.42 8.06 2k74A17 LYS 169 HA -0.02 0.00 0.52 -0.75 4.32 4.07 2k74A17 LYS 169 HB2 -0.02 0.10 0.04 -0.04 1.87 1.94 2k74A17 LYS 169 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 2k74A17 LYS 169 HG2 -0.02 -0.02 0.20 -0.04 1.46 1.57 2k74A17 LYS 169 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 2k74A17 LYS 169 HD2 -0.02 0.03 0.04 -0.04 1.69 1.69 2k74A17 LYS 169 HD3 -0.03 -0.09 0.07 -0.04 1.68 1.59 2k74A17 LYS 169 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2k74A17 LYS 169 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 2k74A17 LYS 170 H -0.03 0.08 0.20 -0.55 8.42 8.12 2k74A17 LYS 170 HA -0.01 0.18 0.65 -0.75 4.32 4.39 2k74A17 LYS 170 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 2k74A17 LYS 170 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 2k74A17 LYS 170 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 2k74A17 LYS 170 HG3 -0.02 0.08 0.13 -0.04 1.46 1.61 2k74A17 LYS 170 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 2k74A17 LYS 170 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 2k74A17 LYS 170 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 2k74A17 LYS 170 HE3 0.07 -0.00 0.02 -0.04 2.99 3.03 2k74A17 ARG 171 H -0.01 0.16 0.12 -0.55 8.46 8.17 2k74A17 ARG 171 HA -0.02 0.10 0.61 -0.75 4.34 4.27 2k74A17 ARG 171 HB2 -0.02 0.03 0.21 -0.04 1.90 2.08 2k74A17 ARG 171 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 2k74A17 ARG 171 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.67 2k74A17 ARG 171 HG3 -0.01 0.02 0.03 -0.04 1.67 1.68 2k74A17 ARG 171 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2k74A17 ARG 171 HD3 -0.01 0.05 -0.18 -0.04 3.22 3.04 2k74A17 ASP 172 H -0.04 0.25 0.12 -0.55 8.40 8.18 2k74A17 ASP 172 HA -0.12 0.19 0.71 -0.75 4.63 4.66 2k74A17 ASP 172 HB2 -0.04 -0.00 0.19 -0.04 2.71 2.82 2k74A17 ASP 172 HB3 -0.07 0.00 0.16 -0.04 2.70 2.75 2k74A17 LEU 173 H -0.09 0.34 -0.38 -0.55 8.37 7.69 2k74A17 LEU 173 HA -0.00 0.20 0.93 -0.75 4.35 4.73 2k74A17 LEU 173 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 2k74A17 LEU 173 HB3 0.02 -0.13 0.05 -0.04 1.64 1.54 2k74A17 LEU 173 HG -0.01 -0.01 -0.41 -0.04 1.64 1.17 2k74A17 LEU 173 HD13 0.00 0.01 -0.04 -0.04 0.93 0.85 2k74A17 LEU 173 HD23 0.03 0.02 0.03 -0.04 0.89 0.94 2k74A17 PHE 174 H 0.20 0.17 0.13 -0.55 8.34 8.29 2k74A17 PHE 174 HA 0.00 0.19 0.52 -0.75 4.62 4.58 2k74A17 PHE 174 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 2k74A17 PHE 174 HB3 0.00 0.05 0.07 -0.04 3.06 3.14 2k74A17 PHE 174 HD2 0.00 0.00 0.02 -0.04 7.28 7.27 2k74A17 PHE 174 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2k74A17 PHE 174 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2k74A17 GLY 175 H 0.07 -0.10 -0.41 -0.55 8.43 7.45 2k74A17 GLY 175 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 2k74A17 GLY 175 HA3 0.04 -0.04 0.27 -0.51 4.01 3.76 2k74A17 ARG 176 H 0.01 0.03 -0.11 -0.55 8.46 7.83 2k74A17 ARG 176 HA 0.02 0.20 0.79 -0.75 4.34 4.59 2k74A17 ARG 176 HB2 -0.02 -0.01 -0.06 -0.04 1.90 1.77 2k74A17 ARG 176 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 2k74A17 ARG 176 HG2 0.01 0.07 -0.10 -0.04 1.67 1.61 2k74A17 ARG 176 HG3 0.01 -0.09 -0.12 -0.04 1.67 1.43 2k74A17 ARG 176 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2k74A17 ARG 176 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 2k74A17 GLY 177 H 0.00 0.14 0.12 -0.55 8.43 8.15 2k74A17 GLY 177 HA2 0.03 0.13 0.78 -0.51 4.01 4.43 2k74A17 GLY 177 HA3 0.07 0.07 0.37 -0.51 4.01 4.01 2k74A17 HIS 178 H 0.01 0.21 0.17 -0.55 8.41 8.25 2k74A17 HIS 178 HA -0.19 0.04 0.30 -0.75 4.63 4.02 2k74A17 HIS 178 HB2 -0.18 0.05 0.15 -0.04 3.26 3.24 2k74A17 HIS 178 HB3 -0.24 -0.03 0.06 -0.04 3.20 2.94 2k74A17 HIS 178 HD2 -0.65 -0.02 -0.12 -0.04 6.97 6.14 2k74A17 HIS 178 HE1 -0.11 -0.01 0.04 -0.04 7.75 7.62 2k74A17 HIS 179 H -0.02 -0.10 -0.87 -0.55 8.41 6.87 2k74A17 HIS 179 HA -0.27 0.12 0.83 -0.75 4.63 4.56 2k74A17 HIS 179 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.15 2k74A17 HIS 179 HB3 -0.12 0.11 -0.07 -0.04 3.20 3.07 2k74A17 HIS 179 HD2 -0.08 -0.01 0.03 -0.04 6.97 6.87 2k74A17 HIS 179 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 2k74A17 HIS 180 H -0.04 0.07 0.06 -0.55 8.41 7.96 2k74A17 HIS 180 HA -0.16 0.16 0.53 -0.75 4.63 4.41 2k74A17 HIS 180 HB2 -0.02 0.03 0.09 -0.04 3.26 3.32 2k74A17 HIS 180 HB3 0.02 -0.20 0.20 -0.04 3.20 3.18 2k74A17 HIS 180 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.86 2k74A17 HIS 180 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 2k74A17 HIS 181 H 0.14 0.09 0.10 -0.55 8.41 8.19 2k74A17 HIS 181 HA -0.15 -0.02 0.36 -0.75 4.63 4.06 2k74A17 HIS 181 HB2 0.02 -0.05 0.14 -0.04 3.26 3.33 2k74A17 HIS 181 HB3 0.04 0.11 0.01 -0.04 3.20 3.32 2k74A17 HIS 181 HD2 0.04 0.04 0.03 -0.04 6.97 7.03 2k74A17 HIS 181 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 2k74A17 HIS 182 H -0.70 0.02 0.19 -0.55 8.41 7.37 2k74A17 HIS 182 HA -0.13 0.02 0.38 -0.75 4.63 4.15 2k74A17 HIS 182 HB2 0.02 -0.02 0.03 -0.04 3.26 3.25 2k74A17 HIS 182 HB3 -0.03 -0.04 0.08 -0.04 3.20 3.17 2k74A17 HIS 182 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 2k74A17 HIS 182 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.66 2k74A17 HIS 183 H -0.09 0.10 0.09 -0.55 8.41 7.96 2k74A17 HIS 183 HA 0.05 0.18 0.37 -0.75 4.63 4.48 2k74A17 HIS 183 HB2 0.01 -0.02 0.10 -0.04 3.26 3.32 2k74A17 HIS 183 HB3 0.02 0.01 0.07 -0.04 3.20 3.25 2k74A17 HIS 183 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 2k74A17 HIS 183 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68