============================================================================= 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 9.869 -26.696 0.725 -99.200 -91.000 TRP 15 1.040 -2.987 -18.829 -4.649 -99.200 -91.000 TRP6 15 1.020 -2.998 -16.924 -6.103 -99.200 -91.000 PHE 20 1.000 -7.361 -12.824 8.610 -99.200 -91.000 TRP 31 1.040 -11.353 0.307 16.567 -99.200 -91.000 TRP6 31 1.020 -13.721 0.180 16.915 -99.200 -91.000 PHE 32 1.000 -5.124 3.269 14.648 -99.200 -91.000 HIS 34 0.900 -16.645 3.295 13.979 -99.200 -91.000 TYR 46 0.840 -8.467 6.112 -8.413 -99.200 -91.000 PHE 52 1.000 -13.816 -4.785 -3.004 -99.200 -91.000 TYR 71 0.840 -0.721 -13.233 -19.039 -99.200 -91.000 TRP 77 1.040 -0.404 -9.574 -8.067 -99.200 -91.000 TRP6 77 1.020 -1.344 -10.576 -6.103 -99.200 -91.000 TYR 79 0.840 -5.876 -3.042 -16.086 -99.200 -91.000 PHE 82 1.000 1.761 1.663 -15.359 -99.200 -91.000 TYR 89 0.840 6.608 7.029 -7.287 -99.200 -91.000 HIS 91 0.900 -1.240 9.782 0.296 -99.200 -91.000 TYR 97 0.840 7.961 19.941 -5.192 -99.200 -91.000 PHE 101 1.000 0.192 25.072 -10.256 -99.200 -91.000 PHE 106 1.000 -12.005 22.137 -7.778 -99.200 -91.000 PHE 110 1.000 -13.452 9.356 -11.669 -99.200 -91.000 TRP 113 1.040 -19.561 3.902 -17.148 -99.200 -91.000 TRP6 113 1.020 -18.851 2.668 -19.076 -99.200 -91.000 TRP 119 1.040 -27.199 -2.153 -5.751 -99.200 -91.000 TRP6 119 1.020 -26.018 -4.034 -4.848 -99.200 -91.000 PHE 124 1.000 -16.225 5.541 -6.704 -99.200 -91.000 TRP 135 1.040 -1.501 5.422 14.068 -99.200 -91.000 TRP6 135 1.020 -0.568 3.308 13.434 -99.200 -91.000 PHE 137 1.000 4.841 0.418 13.956 -99.200 -91.000 TRP 145 1.040 4.979 1.931 7.506 -99.200 -91.000 TRP6 145 1.020 6.858 0.443 7.571 -99.200 -91.000 PHE 150 1.000 -0.667 -1.567 -4.815 -99.200 -91.000 TYR 153 0.840 -0.211 -8.544 -1.216 -99.200 -91.000 PHE 166 1.000 12.617 -24.600 -17.388 -99.200 -91.000 PHE 174 1.000 11.991 -30.157 -31.266 -99.200 -91.000 HIS 178 0.900 19.863 -36.905 -32.187 -99.200 -91.000 HIS 179 0.900 24.694 -33.680 -34.997 -99.200 -91.000 HIS 180 0.900 22.014 -38.554 -40.023 -99.200 -91.000 HIS 181 0.900 28.997 -35.512 -39.889 -99.200 -91.000 HIS 182 0.900 32.208 -40.432 -42.182 -99.200 -91.000 HIS 183 0.900 26.042 -39.655 -39.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k74A9 MET 1 HA 0.15 0.00 0.20 -0.75 4.52 4.12 2k74A9 MET 1 HB2 0.03 0.02 -0.01 -0.04 2.15 2.15 2k74A9 MET 1 HB3 0.03 0.04 0.05 -0.04 2.03 2.12 2k74A9 MET 1 HG2 0.03 -0.08 0.09 -0.04 2.63 2.62 2k74A9 MET 1 HG3 0.02 0.03 -0.15 -0.04 2.56 2.43 2k74A9 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 2k74A9 LEU 2 H 0.03 0.28 0.11 -0.55 8.37 8.25 2k74A9 LEU 2 HA 0.02 0.07 0.43 -0.75 4.35 4.12 2k74A9 LEU 2 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 2k74A9 LEU 2 HB3 -0.00 0.06 0.03 -0.04 1.64 1.68 2k74A9 LEU 2 HG 0.01 -0.02 0.11 -0.04 1.64 1.70 2k74A9 LEU 2 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2k74A9 LEU 2 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 2k74A9 ARG 3 H 0.01 0.17 -0.11 -0.55 8.46 7.98 2k74A9 ARG 3 HA -0.04 0.13 0.34 -0.75 4.34 4.02 2k74A9 ARG 3 HB2 -0.12 0.06 -0.01 -0.04 1.90 1.79 2k74A9 ARG 3 HB3 -0.05 0.04 0.08 -0.04 1.80 1.82 2k74A9 ARG 3 HG2 0.04 -0.08 -0.03 -0.04 1.67 1.56 2k74A9 ARG 3 HG3 -0.17 0.04 -0.12 -0.04 1.67 1.38 2k74A9 ARG 3 HD2 -0.09 0.03 -0.02 -0.04 3.22 3.10 2k74A9 ARG 3 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 2k74A9 PHE 4 H 0.15 0.14 -0.44 -0.55 8.34 7.64 2k74A9 PHE 4 HA -0.01 0.04 0.38 -0.75 4.62 4.27 2k74A9 PHE 4 HB2 -0.02 0.14 0.12 -0.04 3.15 3.35 2k74A9 PHE 4 HB3 -0.02 0.00 -0.05 -0.04 3.06 2.96 2k74A9 PHE 4 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.23 2k74A9 PHE 4 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 2k74A9 PHE 4 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 2k74A9 LEU 5 H 0.11 0.41 -0.19 -0.55 8.37 8.16 2k74A9 LEU 5 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 2k74A9 LEU 5 HB2 0.02 -0.00 0.14 -0.04 1.64 1.75 2k74A9 LEU 5 HB3 0.00 0.20 0.12 -0.04 1.64 1.91 2k74A9 LEU 5 HG -0.06 -0.01 -0.11 -0.04 1.64 1.42 2k74A9 LEU 5 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.85 2k74A9 LEU 5 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.77 2k74A9 ASN 6 H 0.00 0.40 -0.34 -0.55 8.53 8.05 2k74A9 ASN 6 HA -0.02 0.03 0.41 -0.75 4.76 4.43 2k74A9 ASN 6 HB2 -0.03 0.16 0.12 -0.04 2.88 3.08 2k74A9 ASN 6 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 2k74A9 ASN 6 HD21 -0.03 -0.08 0.02 -0.04 7.03 6.90 2k74A9 ASN 6 HD22 -0.02 -0.08 -0.12 -0.04 7.74 7.47 2k74A9 GLN 7 H -0.01 0.34 -0.30 -0.55 8.47 7.96 2k74A9 GLN 7 HA -0.01 0.10 0.56 -0.75 4.36 4.26 2k74A9 GLN 7 HB2 -0.13 0.02 0.09 -0.04 2.15 2.08 2k74A9 GLN 7 HB3 -0.00 0.04 0.21 -0.04 2.02 2.22 2k74A9 GLN 7 HG2 0.03 -0.03 -0.20 -0.04 2.40 2.15 2k74A9 GLN 7 HG3 -0.03 0.02 0.02 -0.04 2.39 2.36 2k74A9 GLN 7 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.79 2k74A9 GLN 7 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2k74A9 ALA 8 H 0.08 0.84 0.14 -0.55 8.40 8.91 2k74A9 ALA 8 HA 0.06 -0.01 0.40 -0.75 4.34 4.04 2k74A9 ALA 8 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 2k74A9 SER 9 H -0.02 0.51 -0.32 -0.55 8.46 8.09 2k74A9 SER 9 HA -0.21 -0.03 0.54 -0.75 4.49 4.03 2k74A9 SER 9 HB2 -0.25 -0.05 0.03 -0.04 3.95 3.65 2k74A9 SER 9 HB3 -0.19 -0.05 0.09 -0.04 3.93 3.75 2k74A9 GLN 10 H 0.05 0.29 -0.36 -0.55 8.47 7.90 2k74A9 GLN 10 HA 0.24 0.07 0.41 -0.75 4.36 4.32 2k74A9 GLN 10 HB2 0.05 0.09 0.25 -0.04 2.15 2.50 2k74A9 GLN 10 HB3 0.06 -0.13 0.18 -0.04 2.02 2.10 2k74A9 GLN 10 HG2 0.08 -0.02 0.06 -0.04 2.40 2.48 2k74A9 GLN 10 HG3 0.07 0.01 0.12 -0.04 2.39 2.55 2k74A9 GLN 10 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2k74A9 GLN 10 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2k74A9 GLY 11 H 0.13 0.13 -1.26 -0.55 8.43 6.89 2k74A9 GLY 11 HA2 0.09 0.15 0.86 -0.51 4.01 4.60 2k74A9 GLY 11 HA3 0.09 -0.02 0.29 -0.51 4.01 3.86 2k74A9 ARG 12 H 0.09 0.22 0.17 -0.55 8.46 8.38 2k74A9 ARG 12 HA 0.18 0.15 0.41 -0.75 4.34 4.33 2k74A9 ARG 12 HB2 0.05 0.06 0.13 -0.04 1.90 2.11 2k74A9 ARG 12 HB3 0.04 0.09 0.14 -0.04 1.80 2.03 2k74A9 ARG 12 HG2 0.05 -0.13 0.09 -0.04 1.67 1.64 2k74A9 ARG 12 HG3 0.05 -0.00 -0.23 -0.04 1.67 1.44 2k74A9 ARG 12 HD2 0.02 0.06 0.02 -0.04 3.22 3.28 2k74A9 ARG 12 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 2k74A9 GLY 13 H 0.09 0.04 -0.44 -0.55 8.43 7.58 2k74A9 GLY 13 HA2 0.06 0.10 0.43 -0.51 4.01 4.09 2k74A9 GLY 13 HA3 0.05 0.06 0.26 -0.51 4.01 3.86 2k74A9 ALA 14 H 0.07 0.28 -0.06 -0.55 8.40 8.14 2k74A9 ALA 14 HA -0.03 0.00 0.43 -0.75 4.34 3.99 2k74A9 ALA 14 HB3 -0.12 0.06 0.13 -0.04 1.41 1.43 2k74A9 TRP 15 H 0.20 0.49 -0.05 -0.55 7.97 8.06 2k74A9 TRP 15 HA -0.00 0.01 0.36 -0.75 4.62 4.24 2k74A9 TRP 15 HB2 0.00 0.04 0.11 -0.04 3.23 3.35 2k74A9 TRP 15 HB3 0.02 0.04 -0.02 -0.04 3.23 3.23 2k74A9 TRP 15 HD1 -0.02 0.19 -0.04 -0.04 7.22 7.30 2k74A9 TRP 15 HE1 -0.06 0.08 0.02 -0.04 10.20 10.20 2k74A9 TRP 15 HE3 0.03 -0.05 0.03 -0.04 7.59 7.57 2k74A9 TRP 15 HZ2 -0.14 0.03 -0.02 -0.04 7.44 7.26 2k74A9 TRP 15 HZ3 -0.01 -0.05 -0.10 -0.04 7.13 6.93 2k74A9 TRP 15 HH2 -0.26 -0.05 -0.05 -0.04 7.19 6.79 2k74A9 LEU 16 H 0.21 0.38 -0.47 -0.55 8.37 7.94 2k74A9 LEU 16 HA 0.17 0.04 0.53 -0.75 4.35 4.33 2k74A9 LEU 16 HB2 0.11 0.09 0.14 -0.04 1.64 1.94 2k74A9 LEU 16 HB3 0.09 0.10 0.16 -0.04 1.64 1.94 2k74A9 LEU 16 HG 0.11 -0.10 0.12 -0.04 1.64 1.74 2k74A9 LEU 16 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 2k74A9 LEU 16 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.69 2k74A9 LEU 17 H 0.08 0.47 -0.17 -0.55 8.37 8.21 2k74A9 LEU 17 HA 0.10 -0.01 0.48 -0.75 4.35 4.17 2k74A9 LEU 17 HB2 0.03 0.14 0.13 -0.04 1.64 1.90 2k74A9 LEU 17 HB3 0.01 0.06 0.15 -0.04 1.64 1.81 2k74A9 LEU 17 HG 0.07 -0.06 0.04 -0.04 1.64 1.65 2k74A9 LEU 17 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2k74A9 LEU 17 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2k74A9 MET 18 H 0.04 0.65 -0.17 -0.55 8.47 8.45 2k74A9 MET 18 HA 0.06 0.02 0.50 -0.75 4.52 4.35 2k74A9 MET 18 HB2 -0.02 0.17 0.09 -0.04 2.15 2.35 2k74A9 MET 18 HB3 -0.08 -0.06 0.00 -0.04 2.03 1.85 2k74A9 MET 18 HG2 -0.23 -0.06 -0.01 -0.04 2.63 2.30 2k74A9 MET 18 HG3 -0.14 0.05 -0.01 -0.04 2.56 2.42 2k74A9 MET 18 HE3 -0.34 -0.01 -0.07 -0.04 2.10 1.64 2k74A9 ALA 19 H 0.16 0.35 -0.31 -0.55 8.40 8.06 2k74A9 ALA 19 HA 0.16 0.03 0.45 -0.75 4.34 4.23 2k74A9 ALA 19 HB3 0.17 0.06 0.11 -0.04 1.41 1.70 2k74A9 PHE 20 H 0.25 0.64 -0.03 -0.55 8.34 8.65 2k74A9 PHE 20 HA 0.04 0.02 0.38 -0.75 4.62 4.31 2k74A9 PHE 20 HB2 0.04 0.06 0.13 -0.04 3.15 3.34 2k74A9 PHE 20 HB3 0.03 0.09 0.08 -0.04 3.06 3.22 2k74A9 PHE 20 HD2 0.02 0.03 -0.09 -0.04 7.28 7.20 2k74A9 PHE 20 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2k74A9 PHE 20 HZ -0.02 0.00 -0.01 -0.04 7.32 7.26 2k74A9 THR 21 H 0.18 0.32 -0.59 -0.55 8.28 7.64 2k74A9 THR 21 HA 0.05 0.02 0.42 -0.75 4.39 4.12 2k74A9 THR 21 HB 0.18 0.13 0.20 -0.04 4.32 4.78 2k74A9 THR 21 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.16 2k74A9 ALA 22 H 0.12 0.56 -0.01 -0.55 8.40 8.52 2k74A9 ALA 22 HA -0.07 -0.02 0.35 -0.75 4.34 3.85 2k74A9 ALA 22 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2k74A9 LEU 23 H -0.09 0.30 -0.81 -0.55 8.37 7.22 2k74A9 LEU 23 HA -0.08 0.03 0.55 -0.75 4.35 4.09 2k74A9 LEU 23 HB2 -0.09 0.22 0.09 -0.04 1.64 1.82 2k74A9 LEU 23 HB3 -0.41 0.08 0.06 -0.04 1.64 1.33 2k74A9 LEU 23 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 2k74A9 LEU 23 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2k74A9 LEU 23 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.71 2k74A9 ALA 24 H -0.36 0.67 0.04 -0.55 8.40 8.20 2k74A9 ALA 24 HA -0.31 -0.01 0.43 -0.75 4.34 3.69 2k74A9 ALA 24 HB3 -0.25 0.04 0.15 -0.04 1.41 1.31 2k74A9 LEU 25 H -0.11 0.38 -0.45 -0.55 8.37 7.64 2k74A9 LEU 25 HA -0.05 0.05 0.51 -0.75 4.35 4.11 2k74A9 LEU 25 HB2 -0.06 0.14 0.01 -0.04 1.64 1.69 2k74A9 LEU 25 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.52 2k74A9 LEU 25 HG -0.06 0.28 0.01 -0.04 1.64 1.83 2k74A9 LEU 25 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 2k74A9 LEU 25 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.66 2k74A9 GLU 26 H -0.07 0.31 -0.28 -0.55 8.60 8.01 2k74A9 GLU 26 HA -0.01 0.02 0.47 -0.75 4.29 4.02 2k74A9 GLU 26 HB2 -0.02 0.08 0.17 -0.04 2.09 2.29 2k74A9 GLU 26 HB3 -0.03 0.12 0.21 -0.04 1.99 2.24 2k74A9 GLU 26 HG2 0.00 -0.01 -0.17 -0.04 2.34 2.12 2k74A9 GLU 26 HG3 0.01 -0.05 0.06 -0.04 2.34 2.31 2k74A9 LEU 27 H -0.07 0.59 -0.03 -0.55 8.37 8.32 2k74A9 LEU 27 HA -0.00 0.05 0.40 -0.75 4.35 4.05 2k74A9 LEU 27 HB2 -0.07 0.04 0.08 -0.04 1.64 1.65 2k74A9 LEU 27 HB3 -0.08 0.06 0.09 -0.04 1.64 1.66 2k74A9 LEU 27 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 2k74A9 LEU 27 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 2k74A9 LEU 27 HD23 -0.11 0.01 -0.16 -0.04 0.89 0.58 2k74A9 THR 28 H -0.04 0.41 -0.23 -0.55 8.28 7.87 2k74A9 THR 28 HA 0.01 0.03 0.34 -0.75 4.39 4.01 2k74A9 THR 28 HB 0.02 -0.06 -0.01 -0.04 4.32 4.23 2k74A9 THR 28 HG23 -0.06 -0.00 0.08 -0.04 1.22 1.20 2k74A9 ALA 29 H 0.05 0.42 -0.36 -0.55 8.40 7.96 2k74A9 ALA 29 HA 0.17 0.01 0.53 -0.75 4.34 4.30 2k74A9 ALA 29 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 2k74A9 LEU 30 H 0.07 0.55 -0.11 -0.55 8.37 8.34 2k74A9 LEU 30 HA 0.07 -0.02 0.38 -0.75 4.35 4.03 2k74A9 LEU 30 HB2 0.04 0.18 0.23 -0.04 1.64 2.05 2k74A9 LEU 30 HB3 0.07 0.00 0.00 -0.04 1.64 1.68 2k74A9 LEU 30 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 2k74A9 LEU 30 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2k74A9 LEU 30 HD23 0.02 -0.01 0.09 -0.04 0.89 0.96 2k74A9 TRP 31 H 0.22 0.30 -0.77 -0.55 7.97 7.17 2k74A9 TRP 31 HA -0.02 0.12 0.74 -0.75 4.62 4.71 2k74A9 TRP 31 HB2 -0.11 0.02 -0.01 -0.04 3.23 3.10 2k74A9 TRP 31 HB3 -0.18 0.13 0.04 -0.04 3.23 3.18 2k74A9 TRP 31 HD1 -0.38 0.01 -0.11 -0.04 7.22 6.70 2k74A9 TRP 31 HE1 -0.16 -0.01 -0.02 -0.04 10.20 9.97 2k74A9 TRP 31 HE3 -0.13 0.04 -0.01 -0.04 7.59 7.44 2k74A9 TRP 31 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.35 2k74A9 TRP 31 HZ3 -0.13 0.01 -0.01 -0.04 7.13 6.96 2k74A9 TRP 31 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 2k74A9 PHE 32 H 0.18 0.30 -0.02 -0.55 8.34 8.24 2k74A9 PHE 32 HA -0.20 0.08 0.50 -0.75 4.62 4.25 2k74A9 PHE 32 HB2 -0.12 0.08 0.30 -0.04 3.15 3.37 2k74A9 PHE 32 HB3 -0.12 -0.02 -0.01 -0.04 3.06 2.87 2k74A9 PHE 32 HD2 -0.28 0.09 0.03 -0.04 7.28 7.07 2k74A9 PHE 32 HE2 -0.63 -0.01 0.01 -0.04 7.38 6.71 2k74A9 PHE 32 HZ -0.88 -0.02 0.01 -0.04 7.32 6.39 2k74A9 GLN 33 H 0.08 0.44 -0.03 -0.55 8.47 8.42 2k74A9 GLN 33 HA 0.00 0.10 0.58 -0.75 4.36 4.29 2k74A9 GLN 33 HB2 0.03 0.07 0.00 -0.04 2.15 2.22 2k74A9 GLN 33 HB3 0.01 0.13 -0.05 -0.04 2.02 2.06 2k74A9 GLN 33 HG2 0.04 -0.00 -0.14 -0.04 2.40 2.25 2k74A9 GLN 33 HG3 0.06 0.00 -0.12 -0.04 2.39 2.29 2k74A9 GLN 33 HE21 0.06 -0.04 -0.08 -0.04 6.97 6.88 2k74A9 GLN 33 HE22 0.06 -0.03 -0.04 -0.04 7.69 7.63 2k74A9 HIS 34 H -0.02 0.16 -0.36 -0.55 8.41 7.64 2k74A9 HIS 34 HA -0.15 0.07 0.39 -0.75 4.63 4.19 2k74A9 HIS 34 HB2 -0.09 0.18 0.23 -0.04 3.26 3.54 2k74A9 HIS 34 HB3 -0.41 0.00 0.15 -0.04 3.20 2.91 2k74A9 HIS 34 HD2 -0.06 -0.01 0.08 -0.04 6.97 6.94 2k74A9 HIS 34 HE1 -0.05 -0.03 0.00 -0.04 7.75 7.63 2k74A9 VAL 35 H -0.41 0.13 -0.65 -0.55 8.24 6.76 2k74A9 VAL 35 HA -0.48 0.18 0.86 -0.75 4.13 3.94 2k74A9 VAL 35 HB -0.42 -0.05 0.06 -0.04 2.12 1.67 2k74A9 VAL 35 HG13 -1.50 -0.01 -0.03 -0.04 0.97 -0.61 2k74A9 VAL 35 HG23 -0.46 -0.01 0.05 -0.04 0.95 0.50 2k74A9 MET 36 H -0.19 0.36 0.02 -0.55 8.47 8.11 2k74A9 MET 36 HA -0.07 0.06 0.50 -0.75 4.52 4.25 2k74A9 MET 36 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2k74A9 MET 36 HB3 0.03 -0.05 0.16 -0.04 2.03 2.13 2k74A9 MET 36 HG2 -0.03 0.03 0.17 -0.04 2.63 2.76 2k74A9 MET 36 HG3 0.18 -0.07 0.10 -0.04 2.56 2.73 2k74A9 MET 36 HE3 0.12 -0.02 0.04 -0.04 2.10 2.20 2k74A9 LEU 37 H -0.17 0.06 -0.95 -0.55 8.37 6.77 2k74A9 LEU 37 HA -0.12 0.06 0.22 -0.75 4.35 3.75 2k74A9 LEU 37 HB2 -0.10 0.03 -0.19 -0.04 1.64 1.34 2k74A9 LEU 37 HB3 -0.06 0.10 0.14 -0.04 1.64 1.78 2k74A9 LEU 37 HG -0.06 -0.02 0.06 -0.04 1.64 1.58 2k74A9 LEU 37 HD13 -0.11 0.00 0.00 -0.04 0.93 0.79 2k74A9 LEU 37 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.81 2k74A9 LEU 38 H -0.05 0.34 0.01 -0.55 8.37 8.12 2k74A9 LEU 38 HA -0.01 0.17 0.84 -0.75 4.35 4.60 2k74A9 LEU 38 HB2 0.01 -0.11 0.03 -0.04 1.64 1.53 2k74A9 LEU 38 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 2k74A9 LEU 38 HG 0.04 -0.06 -0.01 -0.04 1.64 1.57 2k74A9 LEU 38 HD13 0.02 0.02 0.07 -0.04 0.93 1.00 2k74A9 LEU 38 HD23 0.01 -0.00 -0.31 -0.04 0.89 0.54 2k74A9 LYS 39 H -0.00 0.12 0.19 -0.55 8.42 8.17 2k74A9 LYS 39 HA -0.01 0.21 0.94 -0.75 4.32 4.71 2k74A9 LYS 39 HB2 -0.01 -0.12 0.20 -0.04 1.87 1.90 2k74A9 LYS 39 HB3 -0.01 0.14 0.16 -0.04 1.79 2.03 2k74A9 LYS 39 HG2 -0.02 0.08 -0.29 -0.04 1.46 1.19 2k74A9 LYS 39 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.30 2k74A9 LYS 39 HD2 -0.01 -0.08 -0.04 -0.04 1.69 1.51 2k74A9 LYS 39 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 2k74A9 LYS 39 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2k74A9 LYS 39 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 2k74A9 PRO 40 HA 0.01 0.02 0.40 -0.51 4.44 4.36 2k74A9 PRO 40 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.22 2k74A9 PRO 40 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2k74A9 PRO 40 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.98 2k74A9 PRO 40 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 2k74A9 PRO 40 HD2 -0.01 0.17 0.24 -0.04 3.68 4.04 2k74A9 PRO 40 HD3 -0.00 0.18 0.17 -0.04 3.65 3.95 2k74A9 CYS 41 H 0.01 0.05 0.12 -0.55 8.50 8.13 2k74A9 CYS 41 HA -0.01 0.23 0.57 -0.75 4.58 4.61 2k74A9 CYS 41 HB2 -0.00 0.40 -0.36 -0.04 2.97 2.97 2k74A9 CYS 41 HB3 0.00 -0.31 -0.04 -0.04 2.97 2.59 2k74A9 VAL 42 H -0.01 0.21 0.04 -0.55 8.24 7.93 2k74A9 VAL 42 HA -0.04 0.19 0.37 -0.75 4.13 3.89 2k74A9 VAL 42 HB 0.04 -0.02 0.00 -0.04 2.12 2.09 2k74A9 VAL 42 HG13 0.11 0.05 -0.13 -0.04 0.97 0.96 2k74A9 VAL 42 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 2k74A9 LEU 43 H 0.02 0.03 -0.12 -0.55 8.37 7.75 2k74A9 LEU 43 HA 0.08 0.20 0.42 -0.75 4.35 4.30 2k74A9 LEU 43 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.65 2k74A9 LEU 43 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.60 2k74A9 LEU 43 HG 0.04 -0.00 -0.04 -0.04 1.64 1.60 2k74A9 LEU 43 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.81 2k74A9 LEU 43 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 2k74A9 SER 44 H 0.05 -0.01 -0.20 -0.55 8.46 7.76 2k74A9 SER 44 HA 0.09 0.08 0.34 -0.75 4.49 4.25 2k74A9 SER 44 HB2 0.08 0.06 0.10 -0.04 3.95 4.15 2k74A9 SER 44 HB3 0.03 -0.25 0.15 -0.04 3.93 3.83 2k74A9 ILE 45 H -0.00 0.43 -0.27 -0.55 8.25 7.86 2k74A9 ILE 45 HA -0.03 0.04 0.35 -0.75 4.18 3.79 2k74A9 ILE 45 HB -0.16 0.08 0.03 -0.04 1.89 1.80 2k74A9 ILE 45 HG12 -0.07 -0.00 -0.10 -0.04 1.49 1.28 2k74A9 ILE 45 HG13 -0.05 -0.10 0.00 -0.04 1.21 1.02 2k74A9 ILE 45 HG23 -0.25 0.01 -0.19 -0.04 0.93 0.46 2k74A9 ILE 45 HD13 -0.12 0.02 -0.33 -0.04 0.88 0.42 2k74A9 TYR 46 H 0.08 0.29 -0.39 -0.55 8.29 7.73 2k74A9 TYR 46 HA -0.07 0.03 0.36 -0.75 4.56 4.13 2k74A9 TYR 46 HB2 -0.05 0.17 0.25 -0.04 3.06 3.39 2k74A9 TYR 46 HB3 0.00 0.02 0.09 -0.04 2.98 3.04 2k74A9 TYR 46 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.00 2k74A9 TYR 46 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 2k74A9 GLU 47 H 0.16 0.55 -0.18 -0.55 8.60 8.59 2k74A9 GLU 47 HA 0.19 0.03 0.43 -0.75 4.29 4.19 2k74A9 GLU 47 HB2 0.09 0.17 0.16 -0.04 2.09 2.47 2k74A9 GLU 47 HB3 0.11 -0.06 0.00 -0.04 1.99 2.01 2k74A9 GLU 47 HG2 0.11 0.09 0.02 -0.04 2.34 2.52 2k74A9 GLU 47 HG3 0.08 -0.07 -0.03 -0.04 2.34 2.28 2k74A9 ARG 48 H 0.06 0.48 -0.17 -0.55 8.46 8.29 2k74A9 ARG 48 HA 0.05 -0.04 0.38 -0.75 4.34 3.97 2k74A9 ARG 48 HB2 0.01 -0.01 0.11 -0.04 1.90 1.98 2k74A9 ARG 48 HB3 -0.01 0.24 0.14 -0.04 1.80 2.13 2k74A9 ARG 48 HG2 0.03 -0.11 0.09 -0.04 1.67 1.64 2k74A9 ARG 48 HG3 -0.01 0.00 0.00 -0.04 1.67 1.62 2k74A9 ARG 48 HD2 -0.08 0.06 -0.10 -0.04 3.22 3.07 2k74A9 ARG 48 HD3 -0.01 -0.00 -0.49 -0.04 3.22 2.67 2k74A9 ALA 49 H 0.04 0.53 -0.37 -0.55 8.40 8.06 2k74A9 ALA 49 HA 0.16 0.00 0.41 -0.75 4.34 4.16 2k74A9 ALA 49 HB3 -0.01 0.07 0.08 -0.04 1.41 1.51 2k74A9 ALA 50 H 0.14 0.40 -0.21 -0.55 8.40 8.18 2k74A9 ALA 50 HA 0.14 0.01 0.42 -0.75 4.34 4.16 2k74A9 ALA 50 HB3 0.30 0.01 0.16 -0.04 1.41 1.84 2k74A9 LEU 51 H 0.05 0.48 -0.12 -0.55 8.37 8.24 2k74A9 LEU 51 HA -0.23 0.05 0.55 -0.75 4.35 3.96 2k74A9 LEU 51 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 2k74A9 LEU 51 HB3 -0.17 -0.03 0.04 -0.04 1.64 1.44 2k74A9 LEU 51 HG 0.00 0.26 0.07 -0.04 1.64 1.94 2k74A9 LEU 51 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 2k74A9 LEU 51 HD23 -0.42 -0.02 -0.09 -0.04 0.89 0.31 2k74A9 PHE 52 H 0.16 0.80 0.12 -0.55 8.34 8.87 2k74A9 PHE 52 HA -0.01 -0.03 0.35 -0.75 4.62 4.17 2k74A9 PHE 52 HB2 -0.00 0.01 0.11 -0.04 3.15 3.23 2k74A9 PHE 52 HB3 0.00 0.04 0.13 -0.04 3.06 3.20 2k74A9 PHE 52 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 2k74A9 PHE 52 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.32 2k74A9 PHE 52 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2k74A9 GLY 53 H 0.08 0.50 -0.54 -0.55 8.43 7.93 2k74A9 GLY 53 HA2 -0.16 -0.00 0.42 -0.51 4.01 3.75 2k74A9 GLY 53 HA3 -0.01 0.12 0.28 -0.51 4.01 3.89 2k74A9 VAL 54 H -0.09 0.42 -0.10 -0.55 8.24 7.92 2k74A9 VAL 54 HA -0.06 -0.01 0.39 -0.75 4.13 3.69 2k74A9 VAL 54 HB -0.27 0.09 0.28 -0.04 2.12 2.18 2k74A9 VAL 54 HG13 -0.47 -0.03 -0.13 -0.04 0.97 0.30 2k74A9 VAL 54 HG23 -0.36 0.00 0.07 -0.04 0.95 0.63 2k74A9 LEU 55 H -0.11 0.90 -0.09 -0.55 8.37 8.52 2k74A9 LEU 55 HA 0.04 -0.02 0.33 -0.75 4.35 3.95 2k74A9 LEU 55 HB2 -0.06 0.05 0.02 -0.04 1.64 1.61 2k74A9 LEU 55 HB3 -0.19 0.13 0.04 -0.04 1.64 1.57 2k74A9 LEU 55 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 2k74A9 LEU 55 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 2k74A9 LEU 55 HD23 0.04 0.01 0.01 -0.04 0.89 0.92 2k74A9 GLY 56 H -0.22 0.46 -0.42 -0.55 8.43 7.71 2k74A9 GLY 56 HA2 -0.08 -0.01 0.44 -0.51 4.01 3.85 2k74A9 GLY 56 HA3 -0.15 0.10 0.31 -0.51 4.01 3.76 2k74A9 ALA 57 H 0.03 0.44 -0.32 -0.55 8.40 8.00 2k74A9 ALA 57 HA 0.12 -0.00 0.49 -0.75 4.34 4.19 2k74A9 ALA 57 HB3 0.30 0.01 0.13 -0.04 1.41 1.81 2k74A9 ALA 58 H 0.25 0.51 -0.16 -0.55 8.40 8.44 2k74A9 ALA 58 HA 0.59 0.04 0.47 -0.75 4.34 4.68 2k74A9 ALA 58 HB3 0.45 0.04 0.06 -0.04 1.41 1.92 2k74A9 LEU 59 H 0.10 0.32 -0.32 -0.55 8.37 7.93 2k74A9 LEU 59 HA 0.05 0.06 0.43 -0.75 4.35 4.14 2k74A9 LEU 59 HB2 0.03 0.09 0.15 -0.04 1.64 1.86 2k74A9 LEU 59 HB3 0.00 0.08 0.09 -0.04 1.64 1.77 2k74A9 LEU 59 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2k74A9 LEU 59 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2k74A9 LEU 59 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2k74A9 ILE 60 H 0.01 0.50 -0.11 -0.55 8.25 8.10 2k74A9 ILE 60 HA -0.06 0.09 0.53 -0.75 4.18 3.99 2k74A9 ILE 60 HB -0.03 -0.05 0.04 -0.04 1.89 1.81 2k74A9 ILE 60 HG12 0.03 0.19 0.27 -0.04 1.49 1.94 2k74A9 ILE 60 HG13 -0.02 0.03 -0.02 -0.04 1.21 1.16 2k74A9 ILE 60 HG23 -0.01 0.03 0.04 -0.04 0.93 0.94 2k74A9 ILE 60 HD13 0.03 -0.03 0.02 -0.04 0.88 0.87 2k74A9 GLY 61 H -0.11 0.37 -0.29 -0.55 8.43 7.84 2k74A9 GLY 61 HA2 -0.39 0.03 0.47 -0.51 4.01 3.62 2k74A9 GLY 61 HA3 -0.69 0.09 0.30 -0.51 4.01 3.19 2k74A9 ALA 62 H -0.26 0.24 -0.68 -0.55 8.40 7.16 2k74A9 ALA 62 HA -0.59 0.07 0.55 -0.75 4.34 3.62 2k74A9 ALA 62 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 2k74A9 ILE 63 H -0.24 0.20 -0.65 -0.55 8.25 7.02 2k74A9 ILE 63 HA -0.09 0.11 0.63 -0.75 4.18 4.08 2k74A9 ILE 63 HB -0.07 -0.06 0.08 -0.04 1.89 1.80 2k74A9 ILE 63 HG12 -0.15 0.06 0.05 -0.04 1.49 1.40 2k74A9 ILE 63 HG13 -0.09 -0.07 -0.26 -0.04 1.21 0.75 2k74A9 ILE 63 HG23 -0.07 0.01 0.03 -0.04 0.93 0.86 2k74A9 ILE 63 HD13 -0.06 -0.03 0.06 -0.04 0.88 0.80 2k74A9 ALA 64 H -0.25 0.15 -0.32 -0.55 8.40 7.44 2k74A9 ALA 64 HA -0.11 0.10 0.32 -0.75 4.34 3.89 2k74A9 ALA 64 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2k74A9 PRO 65 HA -0.19 0.02 0.52 -0.51 4.44 4.28 2k74A9 PRO 65 HB2 0.03 0.01 0.18 -0.04 2.28 2.46 2k74A9 PRO 65 HB3 -0.83 0.13 0.18 -0.04 2.02 1.46 2k74A9 PRO 65 HG2 -0.04 0.05 -0.07 -0.04 2.03 1.93 2k74A9 PRO 65 HG3 -1.01 0.07 0.05 -0.04 2.03 1.10 2k74A9 PRO 65 HD2 -0.16 0.10 0.01 -0.04 3.68 3.59 2k74A9 PRO 65 HD3 -0.39 0.09 -0.02 -0.04 3.65 3.29 2k74A9 LYS 66 H -0.06 0.07 -0.84 -0.55 8.42 7.03 2k74A9 LYS 66 HA 0.01 0.25 0.81 -0.75 4.32 4.63 2k74A9 LYS 66 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.77 2k74A9 LYS 66 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.84 2k74A9 LYS 66 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 2k74A9 LYS 66 HG3 0.00 -0.03 -0.20 -0.04 1.46 1.18 2k74A9 LYS 66 HD2 0.01 0.10 0.03 -0.04 1.69 1.79 2k74A9 LYS 66 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 2k74A9 LYS 66 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2k74A9 LYS 66 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 2k74A9 THR 67 H -0.04 0.16 0.03 -0.55 8.28 7.89 2k74A9 THR 67 HA -0.01 0.27 0.88 -0.75 4.39 4.79 2k74A9 THR 67 HB -0.01 0.05 0.14 -0.04 4.32 4.46 2k74A9 THR 67 HG23 -0.03 0.07 0.01 -0.04 1.22 1.23 2k74A9 PRO 68 HA 0.03 0.08 0.33 -0.51 4.44 4.38 2k74A9 PRO 68 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 2k74A9 PRO 68 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 2k74A9 PRO 68 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2k74A9 PRO 68 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 2k74A9 PRO 68 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 2k74A9 PRO 68 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 2k74A9 LEU 69 H -0.01 -0.00 -1.37 -0.55 8.37 6.44 2k74A9 LEU 69 HA 0.01 0.00 0.32 -0.75 4.35 3.92 2k74A9 LEU 69 HB2 -0.06 0.11 0.14 -0.04 1.64 1.79 2k74A9 LEU 69 HB3 -0.09 0.01 -0.07 -0.04 1.64 1.45 2k74A9 LEU 69 HG -0.07 0.08 0.01 -0.04 1.64 1.62 2k74A9 LEU 69 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 2k74A9 LEU 69 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2k74A9 ARG 70 H 0.01 0.50 -0.27 -0.55 8.46 8.15 2k74A9 ARG 70 HA 0.02 0.05 0.34 -0.75 4.34 4.00 2k74A9 ARG 70 HB2 0.07 -0.13 0.10 -0.04 1.90 1.91 2k74A9 ARG 70 HB3 0.05 0.01 0.03 -0.04 1.80 1.85 2k74A9 ARG 70 HG2 0.04 0.03 0.04 -0.04 1.67 1.75 2k74A9 ARG 70 HG3 0.03 0.17 -0.03 -0.04 1.67 1.80 2k74A9 ARG 70 HD2 0.05 -0.06 0.01 -0.04 3.22 3.18 2k74A9 ARG 70 HD3 0.06 0.09 0.00 -0.04 3.22 3.33 2k74A9 TYR 71 H 0.17 0.22 -0.04 -0.55 8.29 8.09 2k74A9 TYR 71 HA 0.04 0.01 0.36 -0.75 4.56 4.22 2k74A9 TYR 71 HB2 0.02 0.01 0.13 -0.04 3.06 3.18 2k74A9 TYR 71 HB3 0.02 0.05 -0.02 -0.04 2.98 2.99 2k74A9 TYR 71 HD2 0.03 0.01 -0.07 -0.04 7.15 7.09 2k74A9 TYR 71 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2k74A9 VAL 72 H 0.14 0.25 -0.46 -0.55 8.24 7.61 2k74A9 VAL 72 HA 0.15 0.00 0.41 -0.75 4.13 3.94 2k74A9 VAL 72 HB 0.04 0.13 0.18 -0.04 2.12 2.42 2k74A9 VAL 72 HG13 0.05 -0.02 -0.02 -0.04 0.97 0.94 2k74A9 VAL 72 HG23 0.06 0.04 -0.02 -0.04 0.95 0.99 2k74A9 ALA 73 H 0.05 0.79 0.08 -0.55 8.40 8.77 2k74A9 ALA 73 HA 0.09 0.05 0.60 -0.75 4.34 4.33 2k74A9 ALA 73 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2k74A9 MET 74 H 0.06 0.77 -0.04 -0.55 8.47 8.71 2k74A9 MET 74 HA 0.18 -0.06 0.39 -0.75 4.52 4.29 2k74A9 MET 74 HB2 -0.10 0.20 0.04 -0.04 2.15 2.25 2k74A9 MET 74 HB3 -0.30 0.05 0.00 -0.04 2.03 1.74 2k74A9 MET 74 HG2 -0.11 0.01 0.03 -0.04 2.63 2.52 2k74A9 MET 74 HG3 -0.18 0.02 -0.02 -0.04 2.56 2.34 2k74A9 MET 74 HE3 0.01 0.02 -0.07 -0.04 2.10 2.03 2k74A9 VAL 75 H 0.12 0.30 -1.03 -0.55 8.24 7.08 2k74A9 VAL 75 HA 0.14 0.02 0.41 -0.75 4.13 3.95 2k74A9 VAL 75 HB 0.15 0.19 0.17 -0.04 2.12 2.59 2k74A9 VAL 75 HG13 0.23 -0.03 -0.07 -0.04 0.97 1.06 2k74A9 VAL 75 HG23 0.19 0.04 0.11 -0.04 0.95 1.25 2k74A9 ILE 76 H 0.21 0.45 -0.06 -0.55 8.25 8.30 2k74A9 ILE 76 HA 0.25 0.08 0.62 -0.75 4.18 4.37 2k74A9 ILE 76 HB 0.18 0.08 0.11 -0.04 1.89 2.21 2k74A9 ILE 76 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.50 2k74A9 ILE 76 HG13 0.13 0.01 0.06 -0.04 1.21 1.37 2k74A9 ILE 76 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 2k74A9 ILE 76 HD13 0.05 0.01 0.00 -0.04 0.88 0.90 2k74A9 TRP 77 H 0.39 0.31 -0.11 -0.55 7.97 8.01 2k74A9 TRP 77 HA 0.14 0.06 0.39 -0.75 4.62 4.46 2k74A9 TRP 77 HB2 0.12 0.08 0.06 -0.04 3.23 3.44 2k74A9 TRP 77 HB3 0.08 0.04 0.10 -0.04 3.23 3.40 2k74A9 TRP 77 HD1 0.10 0.00 -0.21 -0.04 7.22 7.06 2k74A9 TRP 77 HE1 0.09 0.06 -0.51 -0.04 10.20 9.80 2k74A9 TRP 77 HE3 0.17 0.02 -0.09 -0.04 7.59 7.65 2k74A9 TRP 77 HZ2 -0.21 -0.00 0.02 -0.04 7.44 7.21 2k74A9 TRP 77 HZ3 0.12 0.01 -0.10 -0.04 7.13 7.11 2k74A9 TRP 77 HH2 -0.43 -0.01 -0.06 -0.04 7.19 6.65 2k74A9 LEU 78 H 0.31 0.60 -0.10 -0.55 8.37 8.63 2k74A9 LEU 78 HA 0.26 0.04 0.49 -0.75 4.35 4.38 2k74A9 LEU 78 HB2 0.11 0.06 0.13 -0.04 1.64 1.90 2k74A9 LEU 78 HB3 0.07 0.09 0.10 -0.04 1.64 1.85 2k74A9 LEU 78 HG 0.09 -0.12 -0.04 -0.04 1.64 1.52 2k74A9 LEU 78 HD13 0.10 0.00 0.02 -0.04 0.93 1.02 2k74A9 LEU 78 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2k74A9 TYR 79 H 0.26 0.38 -0.22 -0.55 8.29 8.17 2k74A9 TYR 79 HA 0.16 -0.01 0.38 -0.75 4.56 4.34 2k74A9 TYR 79 HB2 0.12 0.29 0.32 -0.04 3.06 3.76 2k74A9 TYR 79 HB3 0.12 0.01 0.02 -0.04 2.98 3.09 2k74A9 TYR 79 HD2 0.13 0.07 0.06 -0.04 7.15 7.37 2k74A9 TYR 79 HE2 0.12 -0.01 0.01 -0.04 6.85 6.93 2k74A9 SER 80 H 0.25 0.55 -0.32 -0.55 8.46 8.39 2k74A9 SER 80 HA 0.23 -0.02 0.47 -0.75 4.49 4.42 2k74A9 SER 80 HB2 0.26 -0.07 0.05 -0.04 3.95 4.14 2k74A9 SER 80 HB3 0.12 0.03 0.15 -0.04 3.93 4.19 2k74A9 ALA 81 H 0.20 0.29 -0.35 -0.55 8.40 7.99 2k74A9 ALA 81 HA 0.26 0.01 0.44 -0.75 4.34 4.30 2k74A9 ALA 81 HB3 0.22 0.03 0.19 -0.04 1.41 1.82 2k74A9 PHE 82 H 0.25 0.62 0.06 -0.55 8.34 8.71 2k74A9 PHE 82 HA -0.01 0.05 0.50 -0.75 4.62 4.40 2k74A9 PHE 82 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 2k74A9 PHE 82 HB3 0.00 0.06 0.12 -0.04 3.06 3.20 2k74A9 PHE 82 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 2k74A9 PHE 82 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 2k74A9 PHE 82 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 2k74A9 ARG 83 H 0.15 0.51 0.02 -0.55 8.46 8.58 2k74A9 ARG 83 HA -0.36 0.07 0.55 -0.75 4.34 3.84 2k74A9 ARG 83 HB2 0.07 -0.04 0.06 -0.04 1.90 1.95 2k74A9 ARG 83 HB3 0.22 -0.01 0.13 -0.04 1.80 2.10 2k74A9 ARG 83 HG2 0.32 0.00 -0.04 -0.04 1.67 1.92 2k74A9 ARG 83 HG3 0.16 -0.12 0.20 -0.04 1.67 1.87 2k74A9 ARG 83 HD2 0.13 -0.03 -0.47 -0.04 3.22 2.80 2k74A9 ARG 83 HD3 0.20 -0.03 -0.10 -0.04 3.22 3.25 2k74A9 GLY 84 H -0.02 0.36 -0.17 -0.55 8.43 8.06 2k74A9 GLY 84 HA2 -0.04 -0.01 0.45 -0.51 4.01 3.91 2k74A9 GLY 84 HA3 -0.19 0.21 0.40 -0.51 4.01 3.92 2k74A9 VAL 85 H -0.44 0.49 -0.17 -0.55 8.24 7.57 2k74A9 VAL 85 HA -0.41 -0.01 0.51 -0.75 4.13 3.46 2k74A9 VAL 85 HB -0.10 -0.08 0.05 -0.04 2.12 1.96 2k74A9 VAL 85 HG13 -0.39 -0.02 0.09 -0.04 0.97 0.62 2k74A9 VAL 85 HG23 -0.15 -0.02 0.11 -0.04 0.95 0.84 2k74A9 GLN 86 H -0.33 0.48 -0.19 -0.55 8.47 7.88 2k74A9 GLN 86 HA -0.24 -0.02 0.35 -0.75 4.36 3.71 2k74A9 GLN 86 HB2 -0.70 0.22 0.22 -0.04 2.15 1.85 2k74A9 GLN 86 HB3 -0.37 0.09 0.08 -0.04 2.02 1.78 2k74A9 GLN 86 HG2 -0.31 -0.01 0.03 -0.04 2.40 2.07 2k74A9 GLN 86 HG3 -0.21 -0.05 0.07 -0.04 2.39 2.17 2k74A9 GLN 86 HE21 -0.18 -0.01 0.03 -0.04 6.97 6.77 2k74A9 GLN 86 HE22 -0.15 -0.00 0.04 -0.04 7.69 7.54 2k74A9 LEU 87 H -0.18 0.25 -1.00 -0.55 8.37 6.89 2k74A9 LEU 87 HA -0.11 0.06 0.63 -0.75 4.35 4.18 2k74A9 LEU 87 HB2 -0.16 0.17 0.09 -0.04 1.64 1.70 2k74A9 LEU 87 HB3 -0.09 0.11 0.09 -0.04 1.64 1.70 2k74A9 LEU 87 HG -0.11 -0.12 0.01 -0.04 1.64 1.38 2k74A9 LEU 87 HD13 -0.39 0.01 -0.00 -0.04 0.93 0.50 2k74A9 LEU 87 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 2k74A9 THR 88 H -0.11 0.42 0.10 -0.55 8.28 8.14 2k74A9 THR 88 HA -0.03 -0.04 0.38 -0.75 4.39 3.95 2k74A9 THR 88 HB -0.11 -0.04 0.10 -0.04 4.32 4.22 2k74A9 THR 88 HG23 -0.16 0.05 0.12 -0.04 1.22 1.19 2k74A9 TYR 89 H 0.16 0.42 -0.54 -0.55 8.29 7.78 2k74A9 TYR 89 HA -0.05 -0.01 0.43 -0.75 4.56 4.18 2k74A9 TYR 89 HB2 -0.09 0.23 0.07 -0.04 3.06 3.22 2k74A9 TYR 89 HB3 -0.07 0.00 -0.03 -0.04 2.98 2.84 2k74A9 TYR 89 HD2 -0.08 0.08 -0.03 -0.04 7.15 7.08 2k74A9 TYR 89 HE2 -0.05 0.00 -0.03 -0.04 6.85 6.73 2k74A9 GLU 90 H 0.06 0.34 -0.07 -0.55 8.60 8.39 2k74A9 GLU 90 HA 0.01 0.02 0.35 -0.75 4.29 3.91 2k74A9 GLU 90 HB2 -0.03 0.15 0.15 -0.04 2.09 2.32 2k74A9 GLU 90 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 2k74A9 GLU 90 HG2 -0.03 -0.02 0.10 -0.04 2.34 2.34 2k74A9 GLU 90 HG3 -0.03 0.15 0.22 -0.04 2.34 2.63 2k74A9 HIS 91 H 0.08 0.33 -0.68 -0.55 8.41 7.60 2k74A9 HIS 91 HA -0.03 0.01 0.48 -0.75 4.63 4.34 2k74A9 HIS 91 HB2 -0.03 -0.02 0.02 -0.04 3.26 3.19 2k74A9 HIS 91 HB3 -0.05 0.18 0.13 -0.04 3.20 3.42 2k74A9 HIS 91 HD2 -0.04 0.05 -0.32 -0.04 6.97 6.62 2k74A9 HIS 91 HE1 0.01 -0.05 0.00 -0.04 7.75 7.67 2k74A9 THR 92 H 0.03 0.55 0.12 -0.55 8.28 8.44 2k74A9 THR 92 HA 0.04 0.02 0.48 -0.75 4.39 4.18 2k74A9 THR 92 HB -0.13 -0.01 -0.00 -0.04 4.32 4.14 2k74A9 THR 92 HG23 -0.14 -0.01 0.00 -0.04 1.22 1.03 2k74A9 MET 93 H -0.02 0.73 0.13 -0.55 8.47 8.75 2k74A9 MET 93 HA 0.02 0.01 0.34 -0.75 4.52 4.13 2k74A9 MET 93 HB2 0.06 -0.04 0.04 -0.04 2.15 2.17 2k74A9 MET 93 HB3 0.02 0.02 -0.01 -0.04 2.03 2.01 2k74A9 MET 93 HG2 -0.01 0.08 -0.10 -0.04 2.63 2.56 2k74A9 MET 93 HG3 -0.03 -0.04 0.02 -0.04 2.56 2.47 2k74A9 MET 93 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2k74A9 LEU 94 H 0.00 0.30 -0.41 -0.55 8.37 7.72 2k74A9 LEU 94 HA 0.03 0.27 0.35 -0.75 4.35 4.25 2k74A9 LEU 94 HB2 -0.04 0.04 0.15 -0.04 1.64 1.75 2k74A9 LEU 94 HB3 -0.08 0.04 0.10 -0.04 1.64 1.66 2k74A9 LEU 94 HG -0.05 -0.01 -0.14 -0.04 1.64 1.40 2k74A9 LEU 94 HD13 -0.03 0.00 0.06 -0.04 0.93 0.92 2k74A9 LEU 94 HD23 -0.09 -0.04 -0.05 -0.04 0.89 0.68 2k74A9 GLN 95 H -0.01 0.37 -0.30 -0.55 8.47 7.99 2k74A9 GLN 95 HA -0.03 -0.00 0.41 -0.75 4.36 3.99 2k74A9 GLN 95 HB2 0.05 0.03 0.20 -0.04 2.15 2.39 2k74A9 GLN 95 HB3 0.04 0.02 0.25 -0.04 2.02 2.29 2k74A9 GLN 95 HG2 0.05 -0.15 0.00 -0.04 2.40 2.27 2k74A9 GLN 95 HG3 0.00 0.00 -0.20 -0.04 2.39 2.16 2k74A9 GLN 95 HE21 -0.02 -0.06 0.08 -0.04 6.97 6.93 2k74A9 GLN 95 HE22 -0.02 0.05 0.25 -0.04 7.69 7.94 2k74A9 LEU 96 H 0.02 0.62 -0.19 -0.55 8.37 8.27 2k74A9 LEU 96 HA -0.01 0.08 0.75 -0.75 4.35 4.41 2k74A9 LEU 96 HB2 -0.01 -0.10 0.03 -0.04 1.64 1.52 2k74A9 LEU 96 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 2k74A9 LEU 96 HG 0.06 0.03 -0.08 -0.04 1.64 1.61 2k74A9 LEU 96 HD13 -0.01 -0.01 0.11 -0.04 0.93 0.98 2k74A9 LEU 96 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 2k74A9 TYR 97 H 0.09 0.36 -0.24 -0.55 8.29 7.96 2k74A9 TYR 97 HA -0.02 0.11 0.90 -0.75 4.56 4.81 2k74A9 TYR 97 HB2 -0.02 -0.13 -0.01 -0.04 3.06 2.86 2k74A9 TYR 97 HB3 -0.03 -0.05 0.18 -0.04 2.98 3.04 2k74A9 TYR 97 HD2 -0.02 -0.02 -0.07 -0.04 7.15 7.00 2k74A9 TYR 97 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.74 2k74A9 PRO 98 HA -0.02 0.08 0.56 -0.51 4.44 4.56 2k74A9 PRO 98 HB2 -0.05 -0.06 -0.04 -0.04 2.28 2.09 2k74A9 PRO 98 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 2k74A9 PRO 98 HG2 -0.11 -0.05 0.01 -0.04 2.03 1.83 2k74A9 PRO 98 HG3 -0.07 0.03 -0.01 -0.04 2.03 1.94 2k74A9 PRO 98 HD2 -0.25 0.06 0.10 -0.04 3.68 3.55 2k74A9 PRO 98 HD3 -0.08 0.19 -0.46 -0.04 3.65 3.26 2k74A9 SER 99 H -0.01 0.19 0.20 -0.55 8.46 8.29 2k74A9 SER 99 HA 0.03 0.18 0.73 -0.75 4.49 4.69 2k74A9 SER 99 HB2 -0.05 0.02 -0.00 -0.04 3.95 3.88 2k74A9 SER 99 HB3 0.01 -0.06 0.09 -0.04 3.93 3.93 2k74A9 PRO 100 HA 0.08 0.08 0.43 -0.51 4.44 4.52 2k74A9 PRO 100 HB2 0.10 0.01 0.09 -0.04 2.28 2.43 2k74A9 PRO 100 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 2k74A9 PRO 100 HG2 0.24 0.03 0.02 -0.04 2.03 2.28 2k74A9 PRO 100 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 2k74A9 PRO 100 HD2 0.27 0.15 0.23 -0.04 3.68 4.29 2k74A9 PRO 100 HD3 0.09 0.17 0.17 -0.04 3.65 4.04 2k74A9 PHE 101 H 0.23 0.16 -0.64 -0.55 8.34 7.54 2k74A9 PHE 101 HA 0.03 -0.00 0.55 -0.75 4.62 4.45 2k74A9 PHE 101 HB2 0.04 -0.06 0.07 -0.04 3.15 3.15 2k74A9 PHE 101 HB3 0.03 0.10 -0.30 -0.04 3.06 2.84 2k74A9 PHE 101 HD2 0.02 -0.07 -0.09 -0.04 7.28 7.11 2k74A9 PHE 101 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 2k74A9 PHE 101 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 2k74A9 ALA 102 H 0.04 -0.27 0.20 -0.55 8.40 7.82 2k74A9 ALA 102 HA -0.34 0.13 0.39 -0.75 4.34 3.76 2k74A9 ALA 102 HB3 -0.15 0.05 -0.09 -0.04 1.41 1.19 2k74A9 THR 103 H 0.08 -0.29 0.17 -0.55 8.28 7.69 2k74A9 THR 103 HA 0.20 -0.08 0.39 -0.75 4.39 4.14 2k74A9 THR 103 HB 0.04 0.21 0.04 -0.04 4.32 4.57 2k74A9 THR 103 HG23 0.09 0.01 -0.10 -0.04 1.22 1.17 2k74A9 SER 104 H 0.09 -0.01 0.06 -0.55 8.46 8.04 2k74A9 SER 104 HA 0.01 0.22 0.46 -0.75 4.49 4.43 2k74A9 SER 104 HB2 -0.04 -0.22 0.25 -0.04 3.95 3.89 2k74A9 SER 104 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 2k74A9 ASP 105 H 0.11 -0.35 0.18 -0.55 8.40 7.79 2k74A9 ASP 105 HA 0.13 0.17 0.32 -0.75 4.63 4.50 2k74A9 ASP 105 HB2 0.13 0.24 -0.10 -0.04 2.71 2.94 2k74A9 ASP 105 HB3 0.11 -0.19 -0.26 -0.04 2.70 2.32 2k74A9 PHE 106 H 0.11 -0.39 0.17 -0.55 8.34 7.68 2k74A9 PHE 106 HA 0.02 -0.07 0.41 -0.75 4.62 4.22 2k74A9 PHE 106 HB2 0.01 0.10 -0.26 -0.04 3.15 2.95 2k74A9 PHE 106 HB3 0.01 0.06 0.16 -0.04 3.06 3.25 2k74A9 PHE 106 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 2k74A9 PHE 106 HE2 0.01 -0.02 0.04 -0.04 7.38 7.37 2k74A9 PHE 106 HZ 0.02 0.03 0.04 -0.04 7.32 7.36 2k74A9 MET 107 H -0.01 -0.09 -0.02 -0.55 8.47 7.81 2k74A9 MET 107 HA 0.04 -0.10 0.33 -0.75 4.52 4.03 2k74A9 MET 107 HB2 0.10 0.28 -0.05 -0.04 2.15 2.44 2k74A9 MET 107 HB3 0.06 0.02 0.07 -0.04 2.03 2.14 2k74A9 MET 107 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 2k74A9 MET 107 HG3 0.05 -0.13 -0.30 -0.04 2.56 2.14 2k74A9 MET 107 HE3 0.10 0.02 -0.07 -0.04 2.10 2.11 2k74A9 VAL 108 H 0.07 0.03 0.10 -0.55 8.24 7.89 2k74A9 VAL 108 HA 0.21 0.01 0.37 -0.75 4.13 3.96 2k74A9 VAL 108 HB 0.01 -0.06 0.14 -0.04 2.12 2.16 2k74A9 VAL 108 HG13 0.12 -0.03 0.11 -0.04 0.97 1.12 2k74A9 VAL 108 HG23 0.17 0.03 -0.12 -0.04 0.95 0.98 2k74A9 ARG 109 H 0.34 0.15 0.10 -0.55 8.46 8.50 2k74A9 ARG 109 HA 0.17 0.06 0.69 -0.75 4.34 4.51 2k74A9 ARG 109 HB2 0.08 0.17 -0.21 -0.04 1.90 1.90 2k74A9 ARG 109 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 2k74A9 ARG 109 HG2 0.00 -0.06 -0.19 -0.04 1.67 1.38 2k74A9 ARG 109 HG3 0.05 -0.01 0.03 -0.04 1.67 1.70 2k74A9 ARG 109 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.12 2k74A9 ARG 109 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 2k74A9 PHE 110 H 0.33 0.22 0.06 -0.55 8.34 8.40 2k74A9 PHE 110 HA 0.09 0.22 0.84 -0.75 4.62 5.01 2k74A9 PHE 110 HB2 0.24 -0.06 -0.04 -0.04 3.15 3.25 2k74A9 PHE 110 HB3 0.16 0.05 -0.00 -0.04 3.06 3.23 2k74A9 PHE 110 HD2 0.17 -0.12 -0.19 -0.04 7.28 7.10 2k74A9 PHE 110 HE2 0.16 -0.04 -0.02 -0.04 7.38 7.45 2k74A9 PHE 110 HZ 0.22 -0.00 -0.00 -0.04 7.32 7.50 2k74A9 PRO 111 HA 0.02 0.03 0.37 -0.51 4.44 4.35 2k74A9 PRO 111 HB2 -0.06 -0.01 0.11 -0.04 2.28 2.28 2k74A9 PRO 111 HB3 -0.34 0.05 0.10 -0.04 2.02 1.79 2k74A9 PRO 111 HG2 -0.12 0.06 0.09 -0.04 2.03 2.02 2k74A9 PRO 111 HG3 -0.16 0.07 0.10 -0.04 2.03 2.00 2k74A9 PRO 111 HD2 0.31 0.12 0.22 -0.04 3.68 4.28 2k74A9 PRO 111 HD3 -0.05 0.20 0.18 -0.04 3.65 3.94 2k74A9 GLU 112 H 0.11 0.16 0.17 -0.55 8.60 8.49 2k74A9 GLU 112 HA 0.15 0.14 0.50 -0.75 4.29 4.33 2k74A9 GLU 112 HB2 0.09 -0.00 0.19 -0.04 2.09 2.33 2k74A9 GLU 112 HB3 0.10 0.07 0.13 -0.04 1.99 2.24 2k74A9 GLU 112 HG2 0.08 -0.02 0.09 -0.04 2.34 2.44 2k74A9 GLU 112 HG3 0.11 0.01 -0.15 -0.04 2.34 2.27 2k74A9 TRP 113 H 0.51 0.10 -1.13 -0.55 7.97 6.91 2k74A9 TRP 113 HA 0.01 0.16 0.57 -0.75 4.62 4.60 2k74A9 TRP 113 HB2 0.01 0.03 0.11 -0.04 3.23 3.34 2k74A9 TRP 113 HB3 0.02 -0.06 -0.00 -0.04 3.23 3.15 2k74A9 TRP 113 HD1 0.03 0.14 -0.20 -0.04 7.22 7.14 2k74A9 TRP 113 HE1 0.04 0.01 -0.08 -0.04 10.20 10.14 2k74A9 TRP 113 HE3 0.01 -0.00 0.01 -0.04 7.59 7.57 2k74A9 TRP 113 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 2k74A9 TRP 113 HZ3 0.01 0.00 0.00 -0.04 7.13 7.11 2k74A9 TRP 113 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 2k74A9 LEU 114 H 0.20 0.15 -0.57 -0.55 8.37 7.60 2k74A9 LEU 114 HA -0.35 0.27 0.88 -0.75 4.35 4.40 2k74A9 LEU 114 HB2 0.07 0.06 -0.02 -0.04 1.64 1.72 2k74A9 LEU 114 HB3 -0.07 -0.04 0.21 -0.04 1.64 1.69 2k74A9 LEU 114 HG -0.19 -0.09 -0.02 -0.04 1.64 1.31 2k74A9 LEU 114 HD13 -0.28 0.04 -0.01 -0.04 0.93 0.64 2k74A9 LEU 114 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.69 2k74A9 PRO 115 HA 0.01 0.02 0.28 -0.51 4.44 4.25 2k74A9 PRO 115 HB2 -0.11 0.06 -0.03 -0.04 2.28 2.17 2k74A9 PRO 115 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 2k74A9 PRO 115 HG2 -0.13 0.06 0.02 -0.04 2.03 1.94 2k74A9 PRO 115 HG3 -0.06 0.06 -0.00 -0.04 2.03 1.99 2k74A9 PRO 115 HD2 -0.22 0.13 0.12 -0.04 3.68 3.67 2k74A9 PRO 115 HD3 -0.15 0.31 -0.40 -0.04 3.65 3.37 2k74A9 LEU 116 H -0.10 0.14 -1.49 -0.55 8.37 6.38 2k74A9 LEU 116 HA 0.06 0.12 0.42 -0.75 4.35 4.20 2k74A9 LEU 116 HB2 -0.11 -0.05 -0.02 -0.04 1.64 1.42 2k74A9 LEU 116 HB3 -0.22 0.05 -0.06 -0.04 1.64 1.37 2k74A9 LEU 116 HG 0.01 0.04 0.06 -0.04 1.64 1.71 2k74A9 LEU 116 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 2k74A9 LEU 116 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2k74A9 ASP 117 H -0.12 0.40 0.02 -0.55 8.40 8.15 2k74A9 ASP 117 HA -0.07 0.39 0.53 -0.75 4.63 4.72 2k74A9 ASP 117 HB2 -0.10 0.00 0.03 -0.04 2.71 2.60 2k74A9 ASP 117 HB3 -0.02 -0.01 -0.08 -0.04 2.70 2.56 2k74A9 LYS 118 H 0.02 0.09 -0.09 -0.55 8.42 7.88 2k74A9 LYS 118 HA 0.05 0.10 0.36 -0.75 4.32 4.09 2k74A9 LYS 118 HB2 0.08 -0.04 0.03 -0.04 1.87 1.90 2k74A9 LYS 118 HB3 0.08 0.04 0.01 -0.04 1.79 1.88 2k74A9 LYS 118 HG2 0.05 -0.08 -0.01 -0.04 1.46 1.37 2k74A9 LYS 118 HG3 0.06 0.08 -0.01 -0.04 1.46 1.55 2k74A9 LYS 118 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 2k74A9 LYS 118 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 2k74A9 LYS 118 HE2 0.06 0.01 0.00 -0.04 2.99 3.01 2k74A9 LYS 118 HE3 0.05 -0.01 0.00 -0.04 2.99 3.00 2k74A9 TRP 119 H 0.20 0.21 -0.45 -0.55 7.97 7.38 2k74A9 TRP 119 HA -0.02 0.09 0.58 -0.75 4.62 4.51 2k74A9 TRP 119 HB2 -0.04 -0.04 0.11 -0.04 3.23 3.22 2k74A9 TRP 119 HB3 -0.04 0.06 0.01 -0.04 3.23 3.22 2k74A9 TRP 119 HD1 -0.02 -0.01 0.03 -0.04 7.22 7.18 2k74A9 TRP 119 HE1 -0.01 -0.03 0.02 -0.04 10.20 10.14 2k74A9 TRP 119 HE3 -0.03 0.05 -0.10 -0.04 7.59 7.47 2k74A9 TRP 119 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 2k74A9 TRP 119 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2k74A9 TRP 119 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 2k74A9 VAL 120 H 0.07 -0.04 -0.92 -0.55 8.24 6.80 2k74A9 VAL 120 HA -0.18 0.09 0.65 -0.75 4.13 3.94 2k74A9 VAL 120 HB 0.01 0.26 0.23 -0.04 2.12 2.58 2k74A9 VAL 120 HG13 -0.11 -0.06 -0.02 -0.04 0.97 0.74 2k74A9 VAL 120 HG23 0.02 0.02 -0.29 -0.04 0.95 0.65 2k74A9 PRO 121 HA 0.07 0.08 0.54 -0.51 4.44 4.62 2k74A9 PRO 121 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 2k74A9 PRO 121 HB3 0.03 0.09 0.08 -0.04 2.02 2.17 2k74A9 PRO 121 HG2 -0.03 -0.01 -0.01 -0.04 2.03 1.94 2k74A9 PRO 121 HG3 -0.02 0.08 0.01 -0.04 2.03 2.07 2k74A9 PRO 121 HD2 -0.10 0.05 0.05 -0.04 3.68 3.64 2k74A9 PRO 121 HD3 -0.06 0.26 -0.32 -0.04 3.65 3.50 2k74A9 GLN 122 H -0.04 0.19 -0.20 -0.55 8.47 7.87 2k74A9 GLN 122 HA -0.01 0.14 0.53 -0.75 4.36 4.26 2k74A9 GLN 122 HB2 -0.05 0.01 0.06 -0.04 2.15 2.13 2k74A9 GLN 122 HB3 -0.07 0.03 -0.01 -0.04 2.02 1.93 2k74A9 GLN 122 HG2 -0.04 0.01 0.04 -0.04 2.40 2.37 2k74A9 GLN 122 HG3 -0.02 0.02 0.14 -0.04 2.39 2.48 2k74A9 GLN 122 HE21 -0.07 0.00 0.00 -0.04 6.97 6.86 2k74A9 GLN 122 HE22 -0.05 -0.00 0.00 -0.04 7.69 7.60 2k74A9 VAL 123 H 0.01 0.21 -0.71 -0.55 8.24 7.20 2k74A9 VAL 123 HA -0.03 0.19 0.76 -0.75 4.13 4.30 2k74A9 VAL 123 HB -0.05 0.10 0.08 -0.04 2.12 2.22 2k74A9 VAL 123 HG13 -0.17 -0.01 0.05 -0.04 0.97 0.81 2k74A9 VAL 123 HG23 -0.09 -0.03 -0.25 -0.04 0.95 0.54 2k74A9 PHE 124 H 0.07 0.17 -0.28 -0.55 8.34 7.75 2k74A9 PHE 124 HA -0.06 0.04 0.35 -0.75 4.62 4.19 2k74A9 PHE 124 HB2 -0.05 0.24 -0.35 -0.04 3.15 2.95 2k74A9 PHE 124 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.91 2k74A9 PHE 124 HD2 -0.05 0.08 -0.05 -0.04 7.28 7.22 2k74A9 PHE 124 HE2 -0.13 -0.03 -0.07 -0.04 7.38 7.12 2k74A9 PHE 124 HZ -0.42 -0.01 -0.05 -0.04 7.32 6.79 2k74A9 VAL 125 H 0.11 0.32 0.13 -0.55 8.24 8.25 2k74A9 VAL 125 HA 0.07 -0.06 0.43 -0.75 4.13 3.82 2k74A9 VAL 125 HB 0.03 0.06 0.20 -0.04 2.12 2.37 2k74A9 VAL 125 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 2k74A9 VAL 125 HG23 0.08 -0.05 0.13 -0.04 0.95 1.06 2k74A9 ALA 126 H -0.01 0.04 0.23 -0.55 8.40 8.11 2k74A9 ALA 126 HA -0.04 0.19 0.55 -0.75 4.34 4.29 2k74A9 ALA 126 HB3 -0.04 -0.06 -0.12 -0.04 1.41 1.15 2k74A9 SER 127 H -0.02 0.22 -0.20 -0.55 8.46 7.92 2k74A9 SER 127 HA -0.01 -0.05 0.48 -0.75 4.49 4.15 2k74A9 SER 127 HB2 -0.00 0.18 -0.12 -0.04 3.95 3.96 2k74A9 SER 127 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 2k74A9 GLY 128 H -0.02 0.10 0.18 -0.55 8.43 8.14 2k74A9 GLY 128 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 2k74A9 GLY 128 HA3 -0.01 0.37 0.68 -0.51 4.01 4.54 2k74A9 ASP 129 H -0.02 0.22 0.14 -0.55 8.40 8.20 2k74A9 ASP 129 HA -0.04 0.09 0.77 -0.75 4.63 4.69 2k74A9 ASP 129 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 2k74A9 ASP 129 HB3 -0.04 0.08 0.00 -0.04 2.70 2.71 2k74A9 CYS 130 H -0.06 0.19 0.20 -0.55 8.50 8.29 2k74A9 CYS 130 HA -0.04 0.02 0.77 -0.75 4.58 4.57 2k74A9 CYS 130 HB2 -0.07 0.08 0.17 -0.04 2.97 3.11 2k74A9 CYS 130 HB3 -0.09 0.11 -0.00 -0.04 2.97 2.95 2k74A9 ALA 131 H -0.12 0.08 0.17 -0.55 8.40 7.98 2k74A9 ALA 131 HA -0.81 0.00 0.32 -0.75 4.34 3.11 2k74A9 ALA 131 HB3 -0.26 0.03 0.01 -0.04 1.41 1.15 2k74A9 GLU 132 H -0.04 -0.02 -0.50 -0.55 8.60 7.50 2k74A9 GLU 132 HA -0.01 0.11 0.37 -0.75 4.29 4.01 2k74A9 GLU 132 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 2k74A9 GLU 132 HB3 -0.01 -0.06 -0.07 -0.04 1.99 1.81 2k74A9 GLU 132 HG2 0.02 -0.12 0.02 -0.04 2.34 2.21 2k74A9 GLU 132 HG3 0.03 0.02 -0.31 -0.04 2.34 2.03 2k74A9 ARG 133 H 0.02 0.14 0.16 -0.55 8.46 8.24 2k74A9 ARG 133 HA 0.06 0.07 0.75 -0.75 4.34 4.47 2k74A9 ARG 133 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.77 2k74A9 ARG 133 HB3 0.02 0.05 0.04 -0.04 1.80 1.87 2k74A9 ARG 133 HG2 0.01 0.00 0.14 -0.04 1.67 1.79 2k74A9 ARG 133 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 2k74A9 ARG 133 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.16 2k74A9 ARG 133 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 2k74A9 GLN 134 H 0.07 -0.06 0.21 -0.55 8.47 8.15 2k74A9 GLN 134 HA 0.08 0.25 0.84 -0.75 4.36 4.77 2k74A9 GLN 134 HB2 0.09 -0.05 0.02 -0.04 2.15 2.17 2k74A9 GLN 134 HB3 0.08 0.04 0.01 -0.04 2.02 2.11 2k74A9 GLN 134 HG2 0.05 0.16 -0.29 -0.04 2.40 2.29 2k74A9 GLN 134 HG3 0.07 -0.02 -0.45 -0.04 2.39 1.95 2k74A9 GLN 134 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 2k74A9 GLN 134 HE22 0.03 0.05 -0.22 -0.04 7.69 7.50 2k74A9 TRP 135 H 0.12 -0.06 0.23 -0.55 7.97 7.71 2k74A9 TRP 135 HA -0.07 0.11 0.47 -0.75 4.62 4.37 2k74A9 TRP 135 HB2 -0.31 0.26 -0.15 -0.04 3.23 2.99 2k74A9 TRP 135 HB3 -0.35 -0.09 -0.06 -0.04 3.23 2.70 2k74A9 TRP 135 HD1 -0.07 0.08 0.14 -0.04 7.22 7.33 2k74A9 TRP 135 HE1 0.09 -0.01 0.07 -0.04 10.20 10.30 2k74A9 TRP 135 HE3 -0.28 -0.10 -0.20 -0.04 7.59 6.96 2k74A9 TRP 135 HZ2 0.16 -0.03 0.03 -0.04 7.44 7.56 2k74A9 TRP 135 HZ3 -0.19 -0.04 -0.12 -0.04 7.13 6.73 2k74A9 TRP 135 HH2 -0.20 -0.03 -0.04 -0.04 7.19 6.88 2k74A9 ASP 136 H -1.18 0.27 0.17 -0.55 8.40 7.11 2k74A9 ASP 136 HA -0.30 0.17 0.87 -0.75 4.63 4.62 2k74A9 ASP 136 HB2 -0.15 -0.02 -0.43 -0.04 2.71 2.07 2k74A9 ASP 136 HB3 -0.16 -0.02 -0.38 -0.04 2.70 2.10 2k74A9 PHE 137 H -0.00 0.75 0.21 -0.55 8.34 8.75 2k74A9 PHE 137 HA -0.44 0.12 0.82 -0.75 4.62 4.37 2k74A9 PHE 137 HB2 -0.66 0.05 -0.15 -0.04 3.15 2.35 2k74A9 PHE 137 HB3 -0.46 0.02 0.10 -0.04 3.06 2.68 2k74A9 PHE 137 HD2 -0.33 0.03 -0.00 -0.04 7.28 6.93 2k74A9 PHE 137 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 2k74A9 PHE 137 HZ -0.02 0.02 -0.01 -0.04 7.32 7.26 2k74A9 LEU 138 H -0.57 0.22 0.14 -0.55 8.37 7.61 2k74A9 LEU 138 HA -0.29 0.07 0.33 -0.75 4.35 3.71 2k74A9 LEU 138 HB2 -0.06 -0.02 -0.40 -0.04 1.64 1.12 2k74A9 LEU 138 HB3 0.31 0.06 0.29 -0.04 1.64 2.26 2k74A9 LEU 138 HG -0.16 -0.02 0.06 -0.04 1.64 1.48 2k74A9 LEU 138 HD13 0.24 0.00 0.01 -0.04 0.93 1.14 2k74A9 LEU 138 HD23 -0.01 0.01 0.10 -0.04 0.89 0.94 2k74A9 GLY 139 H -0.16 -0.02 -0.30 -0.55 8.43 7.40 2k74A9 GLY 139 HA2 -0.11 0.01 0.18 -0.51 4.01 3.58 2k74A9 GLY 139 HA3 -0.08 0.18 0.49 -0.51 4.01 4.09 2k74A9 LEU 140 H 0.08 0.09 -0.55 -0.55 8.37 7.45 2k74A9 LEU 140 HA -0.12 0.19 0.89 -0.75 4.35 4.56 2k74A9 LEU 140 HB2 0.11 0.17 0.02 -0.04 1.64 1.91 2k74A9 LEU 140 HB3 -0.72 -0.02 -0.05 -0.04 1.64 0.80 2k74A9 LEU 140 HG -0.32 -0.01 0.01 -0.04 1.64 1.28 2k74A9 LEU 140 HD13 -0.13 0.09 -0.36 -0.04 0.93 0.50 2k74A9 LEU 140 HD23 -0.84 -0.00 -0.06 -0.04 0.89 -0.05 2k74A9 GLU 141 H -0.08 0.20 0.12 -0.55 8.60 8.30 2k74A9 GLU 141 HA 0.00 0.15 0.58 -0.75 4.29 4.27 2k74A9 GLU 141 HB2 -0.04 -0.09 0.04 -0.04 2.09 1.96 2k74A9 GLU 141 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 2k74A9 GLU 141 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.22 2k74A9 GLU 141 HG3 -0.05 0.02 0.10 -0.04 2.34 2.37 2k74A9 MET 142 H 0.10 0.36 0.32 -0.55 8.47 8.70 2k74A9 MET 142 HA 0.29 0.05 0.42 -0.75 4.52 4.52 2k74A9 MET 142 HB2 0.13 0.06 0.24 -0.04 2.15 2.54 2k74A9 MET 142 HB3 0.09 0.02 0.01 -0.04 2.03 2.11 2k74A9 MET 142 HG2 0.16 -0.04 0.05 -0.04 2.63 2.76 2k74A9 MET 142 HG3 0.29 0.03 0.03 -0.04 2.56 2.87 2k74A9 MET 142 HE3 0.15 0.01 0.01 -0.04 2.10 2.22 2k74A9 PRO 143 HA -0.11 0.05 0.30 -0.51 4.44 4.17 2k74A9 PRO 143 HB2 -0.46 0.06 -0.06 -0.04 2.28 1.78 2k74A9 PRO 143 HB3 -0.81 0.05 0.04 -0.04 2.02 1.26 2k74A9 PRO 143 HG2 -0.27 0.13 0.01 -0.04 2.03 1.86 2k74A9 PRO 143 HG3 -0.24 0.04 0.05 -0.04 2.03 1.85 2k74A9 PRO 143 HD2 -0.02 -0.03 -0.05 -0.04 3.68 3.54 2k74A9 PRO 143 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2k74A9 GLN 144 H -0.09 0.19 -0.55 -0.55 8.47 7.47 2k74A9 GLN 144 HA -0.16 0.08 0.48 -0.75 4.36 4.01 2k74A9 GLN 144 HB2 -0.29 0.10 0.09 -0.04 2.15 2.01 2k74A9 GLN 144 HB3 -0.29 0.02 0.02 -0.04 2.02 1.73 2k74A9 GLN 144 HG2 -0.15 0.01 -0.03 -0.04 2.40 2.19 2k74A9 GLN 144 HG3 -0.13 -0.08 0.03 -0.04 2.39 2.17 2k74A9 GLN 144 HE21 -0.16 -0.35 0.15 -0.04 6.97 6.58 2k74A9 GLN 144 HE22 -0.14 0.12 0.07 -0.04 7.69 7.70 2k74A9 TRP 145 H 0.06 0.46 0.01 -0.55 7.97 7.96 2k74A9 TRP 145 HA 0.00 0.05 0.40 -0.75 4.62 4.31 2k74A9 TRP 145 HB2 0.01 0.05 0.21 -0.04 3.23 3.46 2k74A9 TRP 145 HB3 0.03 -0.02 -0.01 -0.04 3.23 3.18 2k74A9 TRP 145 HD1 -0.01 0.04 -0.29 -0.04 7.22 6.92 2k74A9 TRP 145 HE1 0.00 0.42 0.22 -0.04 10.20 10.79 2k74A9 TRP 145 HE3 0.04 -0.06 0.02 -0.04 7.59 7.55 2k74A9 TRP 145 HZ2 0.02 0.04 0.02 -0.04 7.44 7.48 2k74A9 TRP 145 HZ3 0.05 -0.01 -0.02 -0.04 7.13 7.12 2k74A9 TRP 145 HH2 0.06 0.00 -0.01 -0.04 7.19 7.19 2k74A9 LEU 146 H 0.21 0.77 0.01 -0.55 8.37 8.81 2k74A9 LEU 146 HA 0.09 -0.01 0.32 -0.75 4.35 4.00 2k74A9 LEU 146 HB2 0.06 -0.02 0.01 -0.04 1.64 1.66 2k74A9 LEU 146 HB3 0.06 0.12 0.02 -0.04 1.64 1.80 2k74A9 LEU 146 HG 0.17 0.01 -0.30 -0.04 1.64 1.48 2k74A9 LEU 146 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.78 2k74A9 LEU 146 HD23 0.07 0.00 -0.07 -0.04 0.89 0.85 2k74A9 LEU 147 H 0.05 0.36 -0.62 -0.55 8.37 7.62 2k74A9 LEU 147 HA 0.12 -0.05 0.40 -0.75 4.35 4.07 2k74A9 LEU 147 HB2 -0.06 0.15 0.25 -0.04 1.64 1.94 2k74A9 LEU 147 HB3 -0.06 0.10 0.09 -0.04 1.64 1.73 2k74A9 LEU 147 HG -0.07 -0.04 0.10 -0.04 1.64 1.58 2k74A9 LEU 147 HD13 -0.17 -0.00 -0.01 -0.04 0.93 0.70 2k74A9 LEU 147 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2k74A9 GLY 148 H 0.09 0.61 -0.20 -0.55 8.43 8.38 2k74A9 GLY 148 HA2 0.07 -0.01 0.44 -0.51 4.01 3.99 2k74A9 GLY 148 HA3 0.16 0.05 0.37 -0.51 4.01 4.07 2k74A9 ILE 149 H 0.12 0.40 -0.15 -0.55 8.25 8.07 2k74A9 ILE 149 HA 0.12 0.05 0.58 -0.75 4.18 4.17 2k74A9 ILE 149 HB -0.08 0.10 0.11 -0.04 1.89 1.98 2k74A9 ILE 149 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.48 2k74A9 ILE 149 HG13 0.13 0.00 -0.08 -0.04 1.21 1.23 2k74A9 ILE 149 HG23 -0.27 -0.01 -0.04 -0.04 0.93 0.56 2k74A9 ILE 149 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 2k74A9 PHE 150 H 0.14 0.70 -0.02 -0.55 8.34 8.60 2k74A9 PHE 150 HA -0.15 0.01 0.39 -0.75 4.62 4.12 2k74A9 PHE 150 HB2 -0.05 0.08 0.07 -0.04 3.15 3.22 2k74A9 PHE 150 HB3 -0.01 0.04 0.07 -0.04 3.06 3.12 2k74A9 PHE 150 HD2 -0.05 -0.03 -0.07 -0.04 7.28 7.09 2k74A9 PHE 150 HE2 -0.06 -0.02 -0.20 -0.04 7.38 7.06 2k74A9 PHE 150 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 2k74A9 ILE 151 H 0.21 0.60 -0.11 -0.55 8.25 8.39 2k74A9 ILE 151 HA 0.21 0.04 0.46 -0.75 4.18 4.14 2k74A9 ILE 151 HB 0.12 -0.04 0.01 -0.04 1.89 1.94 2k74A9 ILE 151 HG12 0.08 -0.03 0.08 -0.04 1.49 1.58 2k74A9 ILE 151 HG13 0.13 0.05 0.12 -0.04 1.21 1.47 2k74A9 ILE 151 HG23 0.09 -0.00 0.05 -0.04 0.93 1.03 2k74A9 ILE 151 HD13 0.10 0.02 -0.06 -0.04 0.88 0.90 2k74A9 ALA 152 H 0.18 0.34 -0.27 -0.55 8.40 8.11 2k74A9 ALA 152 HA 0.16 0.01 0.39 -0.75 4.34 4.14 2k74A9 ALA 152 HB3 0.20 0.04 0.14 -0.04 1.41 1.75 2k74A9 TYR 153 H 0.43 0.67 -0.16 -0.55 8.29 8.69 2k74A9 TYR 153 HA 0.34 -0.03 0.37 -0.75 4.56 4.48 2k74A9 TYR 153 HB2 -0.06 0.21 0.18 -0.04 3.06 3.36 2k74A9 TYR 153 HB3 -0.13 -0.03 -0.04 -0.04 2.98 2.74 2k74A9 TYR 153 HD2 -0.33 -0.01 0.01 -0.04 7.15 6.78 2k74A9 TYR 153 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 2k74A9 LEU 154 H 0.39 0.44 -0.28 -0.55 8.37 8.37 2k74A9 LEU 154 HA 0.77 -0.02 0.35 -0.75 4.35 4.69 2k74A9 LEU 154 HB2 0.31 0.02 0.15 -0.04 1.64 2.07 2k74A9 LEU 154 HB3 0.25 0.25 0.17 -0.04 1.64 2.26 2k74A9 LEU 154 HG 0.19 -0.01 -0.24 -0.04 1.64 1.54 2k74A9 LEU 154 HD13 0.30 -0.02 0.05 -0.04 0.93 1.22 2k74A9 LEU 154 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.99 2k74A9 ILE 155 H 0.23 0.48 -0.35 -0.55 8.25 8.06 2k74A9 ILE 155 HA 0.08 0.01 0.48 -0.75 4.18 4.00 2k74A9 ILE 155 HB 0.09 0.15 0.16 -0.04 1.89 2.24 2k74A9 ILE 155 HG12 0.14 0.33 0.14 -0.04 1.49 2.05 2k74A9 ILE 155 HG13 0.09 -0.06 0.01 -0.04 1.21 1.21 2k74A9 ILE 155 HG23 0.04 -0.03 -0.04 -0.04 0.93 0.86 2k74A9 ILE 155 HD13 0.09 -0.04 -0.05 -0.04 0.88 0.84 2k74A9 VAL 156 H 0.10 0.51 -0.03 -0.55 8.24 8.28 2k74A9 VAL 156 HA -0.13 -0.01 0.39 -0.75 4.13 3.63 2k74A9 VAL 156 HB -0.10 0.19 0.17 -0.04 2.12 2.34 2k74A9 VAL 156 HG13 -0.49 -0.02 -0.07 -0.04 0.97 0.35 2k74A9 VAL 156 HG23 -0.10 0.03 0.01 -0.04 0.95 0.85 2k74A9 ALA 157 H -0.16 0.49 -0.31 -0.55 8.40 7.86 2k74A9 ALA 157 HA -0.66 0.06 0.49 -0.75 4.34 3.48 2k74A9 ALA 157 HB3 -1.19 0.03 0.04 -0.04 1.41 0.25 2k74A9 VAL 158 H -0.06 0.39 -0.20 -0.55 8.24 7.82 2k74A9 VAL 158 HA -0.04 0.03 0.52 -0.75 4.13 3.88 2k74A9 VAL 158 HB 0.02 0.11 0.20 -0.04 2.12 2.41 2k74A9 VAL 158 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.90 2k74A9 VAL 158 HG23 0.06 0.02 0.05 -0.04 0.95 1.03 2k74A9 LEU 159 H -0.09 0.45 -0.23 -0.55 8.37 7.96 2k74A9 LEU 159 HA -0.03 0.09 0.59 -0.75 4.35 4.25 2k74A9 LEU 159 HB2 -0.08 0.07 0.09 -0.04 1.64 1.68 2k74A9 LEU 159 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 2k74A9 LEU 159 HG -0.02 0.19 0.02 -0.04 1.64 1.79 2k74A9 LEU 159 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.77 2k74A9 LEU 159 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2k74A9 VAL 160 H -0.15 0.44 -0.05 -0.55 8.24 7.92 2k74A9 VAL 160 HA -0.05 0.09 0.45 -0.75 4.13 3.87 2k74A9 VAL 160 HB -0.23 0.04 0.13 -0.04 2.12 2.01 2k74A9 VAL 160 HG13 -0.22 -0.03 0.00 -0.04 0.97 0.68 2k74A9 VAL 160 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 2k74A9 VAL 161 H -0.09 0.32 -0.31 -0.55 8.24 7.60 2k74A9 VAL 161 HA 0.01 0.06 0.47 -0.75 4.13 3.91 2k74A9 VAL 161 HB -0.06 0.07 0.19 -0.04 2.12 2.28 2k74A9 VAL 161 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.76 2k74A9 VAL 161 HG23 -0.10 -0.07 0.01 -0.04 0.95 0.75 2k74A9 ILE 162 H -0.01 0.34 -0.21 -0.55 8.25 7.81 2k74A9 ILE 162 HA 0.04 -0.00 0.42 -0.75 4.18 3.89 2k74A9 ILE 162 HB 0.01 0.25 0.21 -0.04 1.89 2.31 2k74A9 ILE 162 HG12 0.02 -0.01 0.09 -0.04 1.49 1.54 2k74A9 ILE 162 HG13 0.04 -0.07 0.08 -0.04 1.21 1.23 2k74A9 ILE 162 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 2k74A9 ILE 162 HD13 0.02 0.02 0.05 -0.04 0.88 0.92 2k74A9 SER 163 H 0.01 0.15 -0.85 -0.55 8.46 7.22 2k74A9 SER 163 HA 0.02 -0.04 0.29 -0.75 4.49 4.01 2k74A9 SER 163 HB2 0.00 -0.12 0.13 -0.04 3.95 3.92 2k74A9 SER 163 HB3 -0.01 0.14 0.17 -0.04 3.93 4.19 2k74A9 GLN 164 H 0.05 0.06 -1.39 -0.55 8.47 6.64 2k74A9 GLN 164 HA 0.05 0.04 0.28 -0.75 4.36 3.97 2k74A9 GLN 164 HB2 0.06 0.07 0.10 -0.04 2.15 2.34 2k74A9 GLN 164 HB3 0.05 -0.17 0.03 -0.04 2.02 1.88 2k74A9 GLN 164 HG2 0.05 -0.06 0.07 -0.04 2.40 2.42 2k74A9 GLN 164 HG3 0.05 0.22 0.12 -0.04 2.39 2.75 2k74A9 GLN 164 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 2k74A9 GLN 164 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 2k74A9 PRO 165 HA 0.07 0.06 0.36 -0.51 4.44 4.42 2k74A9 PRO 165 HB2 0.02 -0.04 -0.10 -0.04 2.28 2.12 2k74A9 PRO 165 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2k74A9 PRO 165 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 2k74A9 PRO 165 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 2k74A9 PRO 165 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 2k74A9 PRO 165 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 2k74A9 PHE 166 H 0.11 -0.12 -1.36 -0.55 8.34 6.42 2k74A9 PHE 166 HA 0.00 -0.11 0.29 -0.75 4.62 4.05 2k74A9 PHE 166 HB2 0.00 0.08 -0.04 -0.04 3.15 3.15 2k74A9 PHE 166 HB3 -0.00 0.19 -0.23 -0.04 3.06 2.98 2k74A9 PHE 166 HD2 0.00 0.10 -0.04 -0.04 7.28 7.30 2k74A9 PHE 166 HE2 0.01 -0.08 -0.17 -0.04 7.38 7.09 2k74A9 PHE 166 HZ 0.01 -0.12 -0.11 -0.04 7.32 7.05 2k74A9 LYS 167 H -0.31 0.07 0.09 -0.55 8.42 7.70 2k74A9 LYS 167 HA -0.35 0.24 0.77 -0.75 4.32 4.22 2k74A9 LYS 167 HB2 -0.15 0.01 -0.02 -0.04 1.87 1.67 2k74A9 LYS 167 HB3 -0.19 0.00 0.06 -0.04 1.79 1.62 2k74A9 LYS 167 HG2 -0.18 -0.04 -0.09 -0.04 1.46 1.11 2k74A9 LYS 167 HG3 -0.14 0.03 0.05 -0.04 1.46 1.35 2k74A9 LYS 167 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 2k74A9 LYS 167 HD3 -0.11 0.00 -0.04 -0.04 1.68 1.49 2k74A9 LYS 167 HE2 -0.12 0.01 -0.01 -0.04 2.99 2.83 2k74A9 LYS 167 HE3 -0.12 0.00 -0.02 -0.04 2.99 2.81 2k74A9 ALA 168 H -0.54 0.11 0.10 -0.55 8.40 7.53 2k74A9 ALA 168 HA -0.40 0.03 0.32 -0.75 4.34 3.53 2k74A9 ALA 168 HB3 -0.12 0.04 -0.04 -0.04 1.41 1.25 2k74A9 LYS 169 H 0.17 -0.05 0.02 -0.55 8.42 8.00 2k74A9 LYS 169 HA 0.09 0.14 0.47 -0.75 4.32 4.26 2k74A9 LYS 169 HB2 0.30 0.10 -0.29 -0.04 1.87 1.93 2k74A9 LYS 169 HB3 0.29 -0.03 -0.05 -0.04 1.79 1.95 2k74A9 LYS 169 HG2 0.10 0.01 -0.03 -0.04 1.46 1.50 2k74A9 LYS 169 HG3 0.09 -0.00 0.03 -0.04 1.46 1.53 2k74A9 LYS 169 HD2 0.07 0.04 0.17 -0.04 1.69 1.93 2k74A9 LYS 169 HD3 0.11 0.01 0.06 -0.04 1.68 1.82 2k74A9 LYS 169 HE2 0.05 -0.00 0.04 -0.04 2.99 3.04 2k74A9 LYS 169 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 2k74A9 LYS 170 H 0.26 0.02 0.12 -0.55 8.42 8.27 2k74A9 LYS 170 HA 0.06 0.23 0.81 -0.75 4.32 4.67 2k74A9 LYS 170 HB2 0.05 0.01 0.05 -0.04 1.87 1.93 2k74A9 LYS 170 HB3 0.08 0.01 0.08 -0.04 1.79 1.92 2k74A9 LYS 170 HG2 0.04 0.03 -0.06 -0.04 1.46 1.43 2k74A9 LYS 170 HG3 0.03 0.02 0.06 -0.04 1.46 1.52 2k74A9 LYS 170 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 2k74A9 LYS 170 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 2k74A9 LYS 170 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2k74A9 LYS 170 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2k74A9 ARG 171 H 0.16 -0.05 0.01 -0.55 8.46 8.02 2k74A9 ARG 171 HA 0.05 0.11 0.60 -0.75 4.34 4.35 2k74A9 ARG 171 HB2 0.05 0.10 0.10 -0.04 1.90 2.11 2k74A9 ARG 171 HB3 0.05 0.10 -0.04 -0.04 1.80 1.87 2k74A9 ARG 171 HG2 0.06 -0.01 -0.10 -0.04 1.67 1.57 2k74A9 ARG 171 HG3 0.12 -0.09 0.14 -0.04 1.67 1.79 2k74A9 ARG 171 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 2k74A9 ARG 171 HD3 0.06 0.08 0.08 -0.04 3.22 3.41 2k74A9 ASP 172 H 0.04 0.10 0.00 -0.55 8.40 8.00 2k74A9 ASP 172 HA -0.01 0.07 0.40 -0.75 4.63 4.33 2k74A9 ASP 172 HB2 0.00 -0.02 0.13 -0.04 2.71 2.79 2k74A9 ASP 172 HB3 -0.00 -0.05 0.08 -0.04 2.70 2.69 2k74A9 LEU 173 H 0.03 0.09 0.07 -0.55 8.37 8.01 2k74A9 LEU 173 HA 0.02 0.21 0.74 -0.75 4.35 4.56 2k74A9 LEU 173 HB2 0.04 -0.13 0.21 -0.04 1.64 1.72 2k74A9 LEU 173 HB3 0.04 0.14 -0.02 -0.04 1.64 1.76 2k74A9 LEU 173 HG 0.07 0.06 0.07 -0.04 1.64 1.80 2k74A9 LEU 173 HD13 0.05 -0.00 0.09 -0.04 0.93 1.03 2k74A9 LEU 173 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.88 2k74A9 PHE 174 H 0.10 0.11 0.12 -0.55 8.34 8.12 2k74A9 PHE 174 HA -0.04 -0.02 0.43 -0.75 4.62 4.23 2k74A9 PHE 174 HB2 -0.04 -0.02 0.01 -0.04 3.15 3.07 2k74A9 PHE 174 HB3 -0.04 0.12 -0.04 -0.04 3.06 3.07 2k74A9 PHE 174 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 2k74A9 PHE 174 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.28 2k74A9 PHE 174 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2k74A9 GLY 175 H -0.32 0.04 0.09 -0.55 8.43 7.70 2k74A9 GLY 175 HA2 -0.25 0.18 0.52 -0.51 4.01 3.94 2k74A9 GLY 175 HA3 -0.40 -0.03 0.29 -0.51 4.01 3.37 2k74A9 ARG 176 H -0.22 0.21 0.12 -0.55 8.46 8.02 2k74A9 ARG 176 HA -0.27 0.12 0.49 -0.75 4.34 3.94 2k74A9 ARG 176 HB2 -0.06 0.03 0.19 -0.04 1.90 2.02 2k74A9 ARG 176 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 2k74A9 ARG 176 HG2 0.03 0.00 0.01 -0.04 1.67 1.67 2k74A9 ARG 176 HG3 -0.05 0.06 0.03 -0.04 1.67 1.66 2k74A9 ARG 176 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 2k74A9 ARG 176 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 2k74A9 GLY 177 H -0.29 0.57 -0.15 -0.55 8.43 8.01 2k74A9 GLY 177 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 2k74A9 GLY 177 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 2k74A9 HIS 178 H -0.39 -0.06 -0.47 -0.55 8.41 6.94 2k74A9 HIS 178 HA -0.39 -0.04 0.24 -0.75 4.63 3.68 2k74A9 HIS 178 HB2 -0.10 0.16 -0.06 -0.04 3.26 3.22 2k74A9 HIS 178 HB3 -0.47 0.04 0.13 -0.04 3.20 2.85 2k74A9 HIS 178 HD2 -0.14 0.02 -0.01 -0.04 6.97 6.79 2k74A9 HIS 178 HE1 -0.07 0.01 -0.03 -0.04 7.75 7.62 2k74A9 HIS 179 H 0.10 0.20 0.34 -0.55 8.41 8.50 2k74A9 HIS 179 HA 0.17 0.10 0.37 -0.75 4.63 4.52 2k74A9 HIS 179 HB2 0.12 -0.05 0.05 -0.04 3.26 3.36 2k74A9 HIS 179 HB3 0.08 0.21 0.27 -0.04 3.20 3.72 2k74A9 HIS 179 HD2 0.15 -0.01 -0.14 -0.04 6.97 6.93 2k74A9 HIS 179 HE1 0.06 0.00 -0.08 -0.04 7.75 7.68 2k74A9 HIS 180 H 0.30 0.29 0.20 -0.55 8.41 8.65 2k74A9 HIS 180 HA -0.19 0.07 0.68 -0.75 4.63 4.43 2k74A9 HIS 180 HB2 0.04 0.01 -0.04 -0.04 3.26 3.23 2k74A9 HIS 180 HB3 -0.09 0.03 -0.04 -0.04 3.20 3.06 2k74A9 HIS 180 HD2 0.13 -0.05 -0.38 -0.04 6.97 6.63 2k74A9 HIS 180 HE1 0.12 -0.03 -0.00 -0.04 7.75 7.80 2k74A9 HIS 181 H -0.74 0.11 -0.05 -0.55 8.41 7.18 2k74A9 HIS 181 HA -0.04 0.12 0.46 -0.75 4.63 4.41 2k74A9 HIS 181 HB2 -0.04 0.02 0.02 -0.04 3.26 3.21 2k74A9 HIS 181 HB3 -0.06 0.23 0.04 -0.04 3.20 3.36 2k74A9 HIS 181 HD2 -0.19 0.03 -0.42 -0.04 6.97 6.35 2k74A9 HIS 181 HE1 0.06 0.03 0.01 -0.04 7.75 7.81 2k74A9 HIS 182 H -1.89 0.05 0.06 -0.55 8.41 6.08 2k74A9 HIS 182 HA -0.10 0.24 0.78 -0.75 4.63 4.80 2k74A9 HIS 182 HB2 0.11 0.05 0.06 -0.04 3.26 3.45 2k74A9 HIS 182 HB3 -0.23 -0.13 0.22 -0.04 3.20 3.01 2k74A9 HIS 182 HD2 0.05 -0.00 0.02 -0.04 6.97 6.99 2k74A9 HIS 182 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 2k74A9 HIS 183 H -0.14 0.06 0.06 -0.55 8.41 7.85 2k74A9 HIS 183 HA -0.32 0.06 0.20 -0.75 4.63 3.81 2k74A9 HIS 183 HB2 -0.14 0.17 -0.17 -0.04 3.26 3.08 2k74A9 HIS 183 HB3 -0.15 0.04 0.06 -0.04 3.20 3.11 2k74A9 HIS 183 HD2 -0.30 -0.02 0.09 -0.04 6.97 6.69 2k74A9 HIS 183 HE1 -0.81 0.36 0.18 -0.04 7.75 7.44