============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 2 1.040 34.888 -80.677 48.283 -99.200 -91.000 TRP6 2 1.020 33.121 -81.856 47.242 -99.200 -91.000 HIS 3 0.900 36.832 -72.268 50.099 -99.200 -91.000 PHE 11 1.000 22.840 -78.691 44.883 -99.200 -91.000 HIS 16 0.900 23.019 -67.537 30.153 -99.200 -91.000 TYR 22 0.840 9.979 -69.874 31.503 -99.200 -91.000 HIS 26 0.900 21.767 -59.689 29.568 -99.200 -91.000 PHE 28 1.000 14.639 -51.831 34.235 -99.200 -91.000 TYR 31 0.840 18.287 -58.112 33.995 -99.200 -91.000 HIS 35 0.900 15.307 -60.147 42.836 -99.200 -91.000 TYR 42 0.840 24.464 -64.994 42.756 -99.200 -91.000 HIS 54 0.900 25.318 -43.035 30.359 -99.200 -91.000 HIS 59 0.900 25.937 -63.324 25.082 -99.200 -91.000 HIS 70 0.900 20.894 -54.590 11.202 -99.200 -91.000 TYR 76 0.840 22.567 -48.061 18.189 -99.200 -91.000 TRP 89 1.040 14.928 -59.888 21.266 -99.200 -91.000 TRP6 89 1.020 15.784 -62.063 21.640 -99.200 -91.000 PHE 90 1.000 11.253 -64.413 24.632 -99.200 -91.000 TYR 94 0.840 13.229 -68.294 21.981 -99.200 -91.000 TYR 97 0.840 8.290 -70.300 26.626 -99.200 -91.000 TYR 102 0.840 7.708 -60.873 27.354 -99.200 -91.000 TYR 117 0.840 15.536 -55.853 39.105 -99.200 -91.000 TYR 123 0.840 22.253 -56.652 41.718 -99.200 -91.000 TYR 124 0.840 27.812 -65.512 38.955 -99.200 -91.000 TYR 133 0.840 32.643 -52.349 25.552 -99.200 -91.000 HIS 147 0.900 23.089 -47.934 42.228 -99.200 -91.000 HIS 148 0.900 24.569 -47.074 49.469 -99.200 -91.000 HIS 159 0.900 23.526 -59.255 49.241 -99.200 -91.000 PHE 165 1.000 33.960 -67.020 28.609 -99.200 -91.000 HIS 174 0.900 42.223 -61.000 44.239 -99.200 -91.000 HIS 179 0.900 38.538 -56.603 51.376 -99.200 -91.000 PHE 194 1.000 42.159 -73.798 32.110 -99.200 -91.000 TYR 205 0.840 43.179 -64.709 38.574 -99.200 -91.000 TYR 213 0.840 25.446 -78.571 29.694 -99.200 -91.000 HIS 222 0.900 33.536 -85.675 43.592 -99.200 -91.000 HIS 223 0.900 42.200 -81.933 40.300 -99.200 -91.000 PHE 229 1.000 39.135 -73.094 40.810 -99.200 -91.000 HIS 232 0.900 28.201 -70.724 41.112 -99.200 -91.000 TYR 234 0.840 29.701 -71.235 29.874 -99.200 -91.000 TYR 248 0.840 28.900 -85.070 36.916 -99.200 -91.000 PHE 254 1.000 26.879 -68.572 35.161 -99.200 -91.000 PHE 257 1.000 13.981 -72.600 29.518 -99.200 -91.000 TYR 261 0.840 20.160 -75.682 39.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oogD1 GLN 44 HA 0.02 -0.05 0.17 -0.75 4.36 3.75 2oogD1 GLN 44 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.07 2oogD1 GLN 44 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.88 2oogD1 GLN 44 HG2 0.11 0.04 -0.04 -0.04 2.40 2.47 2oogD1 GLN 44 HG3 0.05 0.00 0.05 -0.04 2.39 2.46 2oogD1 GLN 44 HE21 0.02 -0.05 0.00 -0.04 6.97 6.91 2oogD1 GLN 44 HE22 0.07 0.04 0.00 -0.04 7.69 7.76 2oogD1 TRP 45 H 0.13 0.08 0.08 -0.55 7.97 7.71 2oogD1 TRP 45 HA 0.03 0.21 0.87 -0.75 4.62 4.97 2oogD1 TRP 45 HB2 -0.02 -0.09 0.10 -0.04 3.23 3.18 2oogD1 TRP 45 HB3 0.00 0.14 -0.03 -0.04 3.23 3.30 2oogD1 TRP 45 HD1 0.01 0.11 -0.31 -0.04 7.22 6.99 2oogD1 TRP 45 HE1 0.01 -0.05 -0.12 -0.04 10.20 10.00 2oogD1 TRP 45 HE3 -0.04 0.02 0.01 -0.04 7.59 7.55 2oogD1 TRP 45 HZ2 -0.24 -0.08 0.04 -0.04 7.44 7.12 2oogD1 TRP 45 HZ3 -0.07 -0.00 0.05 -0.04 7.13 7.06 2oogD1 TRP 45 HH2 -0.62 0.01 0.05 -0.04 7.19 6.59 2oogD1 HIS 46 H 0.29 0.20 0.10 -0.55 8.41 8.45 2oogD1 HIS 46 HA 0.06 0.03 0.71 -0.75 4.63 4.67 2oogD1 HIS 46 HB2 -0.02 0.08 -0.04 -0.04 3.26 3.25 2oogD1 HIS 46 HB3 0.01 0.05 0.01 -0.04 3.20 3.22 2oogD1 HIS 46 HD2 -0.01 0.02 0.06 -0.04 6.97 6.99 2oogD1 HIS 46 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 2oogD1 THR 47 H 0.08 0.11 0.15 -0.55 8.28 8.07 2oogD1 THR 47 HA 0.07 0.16 0.86 -0.75 4.39 4.73 2oogD1 THR 47 HB 0.04 -0.03 0.17 -0.04 4.32 4.45 2oogD1 THR 47 HG23 0.05 0.01 -0.01 -0.04 1.22 1.22 2oogD1 ASN 48 H 0.07 0.18 0.16 -0.55 8.53 8.40 2oogD1 ASN 48 HA 0.12 0.04 0.47 -0.75 4.76 4.64 2oogD1 ASN 48 HB2 0.09 0.20 0.11 -0.04 2.88 3.24 2oogD1 ASN 48 HB3 0.15 -0.22 0.09 -0.04 2.79 2.78 2oogD1 ASN 48 HD21 0.16 0.39 0.05 -0.04 7.03 7.59 2oogD1 ASN 48 HD22 0.07 0.34 -0.22 -0.04 7.74 7.89 2oogD1 LEU 49 H 0.12 0.08 0.10 -0.55 8.37 8.13 2oogD1 LEU 49 HA 0.07 0.28 0.85 -0.75 4.35 4.79 2oogD1 LEU 49 HB2 0.10 -0.09 -0.03 -0.04 1.64 1.57 2oogD1 LEU 49 HB3 0.07 0.15 -0.11 -0.04 1.64 1.71 2oogD1 LEU 49 HG 0.08 -0.07 -0.07 -0.04 1.64 1.53 2oogD1 LEU 49 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 2oogD1 LEU 49 HD23 0.07 0.06 0.06 -0.04 0.89 1.05 2oogD1 THR 50 H 0.08 -0.05 -0.14 -0.55 8.28 7.63 2oogD1 THR 50 HA -0.02 0.37 0.12 -0.75 4.39 4.11 2oogD1 THR 50 HB -0.05 0.05 -0.07 -0.04 4.32 4.21 2oogD1 THR 50 HG23 -0.13 0.02 -0.08 -0.04 1.22 0.98 2oogD1 ASN 51 H 0.03 0.12 -0.52 -0.55 8.53 7.61 2oogD1 ASN 51 HA 0.01 0.05 0.14 -0.75 4.76 4.21 2oogD1 ASN 51 HB2 0.01 0.04 -0.05 -0.04 2.88 2.84 2oogD1 ASN 51 HB3 -0.00 0.13 0.35 -0.04 2.79 3.23 2oogD1 ASN 51 HD21 0.00 -0.05 0.03 -0.04 7.03 6.97 2oogD1 ASN 51 HD22 0.00 0.03 0.07 -0.04 7.74 7.80 2oogD1 GLU 52 H 0.03 0.03 -0.13 -0.55 8.60 7.98 2oogD1 GLU 52 HA 0.01 0.19 0.78 -0.75 4.29 4.52 2oogD1 GLU 52 HB2 0.06 -0.10 -0.22 -0.04 2.09 1.80 2oogD1 GLU 52 HB3 0.05 0.09 -0.16 -0.04 1.99 1.93 2oogD1 GLU 52 HG2 0.01 0.08 -0.11 -0.04 2.34 2.28 2oogD1 GLU 52 HG3 0.00 0.02 -0.49 -0.04 2.34 1.84 2oogD1 ARG 53 H -0.04 0.17 0.06 -0.55 8.46 8.10 2oogD1 ARG 53 HA -0.14 0.12 0.75 -0.75 4.34 4.31 2oogD1 ARG 53 HB2 -0.15 0.03 0.09 -0.04 1.90 1.83 2oogD1 ARG 53 HB3 -0.17 -0.03 0.14 -0.04 1.80 1.70 2oogD1 ARG 53 HG2 -0.43 0.00 -0.02 -0.04 1.67 1.18 2oogD1 ARG 53 HG3 -1.51 0.02 -0.29 -0.04 1.67 -0.16 2oogD1 ARG 53 HD2 -0.27 -0.01 0.10 -0.04 3.22 3.00 2oogD1 ARG 53 HD3 -0.17 -0.01 0.02 -0.04 3.22 3.02 2oogD1 PHE 54 H 0.03 0.11 0.00 -0.55 8.34 7.94 2oogD1 PHE 54 HA 0.12 0.32 0.71 -0.75 4.62 5.02 2oogD1 PHE 54 HB2 -0.05 -0.03 0.05 -0.04 3.15 3.08 2oogD1 PHE 54 HB3 0.07 -0.06 -0.15 -0.04 3.06 2.88 2oogD1 PHE 54 HD2 0.06 -0.05 -0.13 -0.04 7.28 7.11 2oogD1 PHE 54 HE2 0.06 0.11 0.01 -0.04 7.38 7.52 2oogD1 PHE 54 HZ 0.07 0.08 -0.04 -0.04 7.32 7.39 2oogD1 THR 55 H 0.23 0.68 0.35 -0.55 8.28 8.99 2oogD1 THR 55 HA 0.14 0.17 0.80 -0.75 4.39 4.75 2oogD1 THR 55 HB 0.16 0.04 -0.07 -0.04 4.32 4.42 2oogD1 THR 55 HG23 -0.13 0.03 -0.13 -0.04 1.22 0.95 2oogD1 THR 56 H 0.11 0.20 0.16 -0.55 8.28 8.20 2oogD1 THR 56 HA 0.12 0.16 0.93 -0.75 4.39 4.85 2oogD1 THR 56 HB 0.09 -0.12 0.28 -0.04 4.32 4.53 2oogD1 THR 56 HG23 0.12 0.01 -0.08 -0.04 1.22 1.23 2oogD1 ILE 57 H -0.23 0.62 0.22 -0.55 8.25 8.31 2oogD1 ILE 57 HA -0.02 0.10 0.79 -0.75 4.18 4.30 2oogD1 ILE 57 HB -0.76 -0.04 0.14 -0.04 1.89 1.19 2oogD1 ILE 57 HG12 -0.73 0.04 -0.25 -0.04 1.49 0.51 2oogD1 ILE 57 HG13 -0.45 -0.03 -0.34 -0.04 1.21 0.34 2oogD1 ILE 57 HG23 -0.60 -0.02 -0.28 -0.04 0.93 -0.01 2oogD1 ILE 57 HD13 -1.52 -0.01 -0.39 -0.04 0.88 -1.08 2oogD1 ALA 58 H 0.03 0.56 0.19 -0.55 8.40 8.64 2oogD1 ALA 58 HA -0.01 0.10 0.55 -0.75 4.34 4.22 2oogD1 ALA 58 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2oogD1 HIS 59 H 0.09 0.44 0.35 -0.55 8.41 8.75 2oogD1 HIS 59 HA 0.08 -0.06 0.28 -0.75 4.63 4.17 2oogD1 HIS 59 HB2 0.03 -0.07 -0.09 -0.04 3.26 3.10 2oogD1 HIS 59 HB3 -0.08 -0.02 -0.17 -0.04 3.20 2.89 2oogD1 HIS 59 HD2 0.09 0.03 -0.09 -0.04 6.97 6.96 2oogD1 HIS 59 HE1 -0.12 0.01 -0.09 -0.04 7.75 7.51 2oogD1 ARG 60 H -0.05 0.11 0.23 -0.55 8.46 8.19 2oogD1 ARG 60 HA -0.18 0.19 0.41 -0.75 4.34 4.00 2oogD1 ARG 60 HB2 -0.42 0.12 0.19 -0.04 1.90 1.74 2oogD1 ARG 60 HB3 -1.12 -0.11 0.21 -0.04 1.80 0.73 2oogD1 ARG 60 HG2 -0.46 0.00 -0.07 -0.04 1.67 1.09 2oogD1 ARG 60 HG3 -0.89 -0.07 -0.49 -0.04 1.67 0.18 2oogD1 ARG 60 HD2 -0.34 0.05 -0.06 -0.04 3.22 2.84 2oogD1 ARG 60 HD3 -0.34 -0.05 -0.04 -0.04 3.22 2.75 2oogD1 GLY 61 H 0.11 0.35 0.06 -0.55 8.43 8.40 2oogD1 GLY 61 HA2 0.11 0.06 0.26 -0.51 4.01 3.93 2oogD1 GLY 61 HA3 -0.08 -0.02 0.44 -0.51 4.01 3.84 2oogD1 ALA 62 H -0.11 0.53 0.05 -0.55 8.40 8.32 2oogD1 ALA 62 HA -0.16 0.06 0.55 -0.75 4.34 4.04 2oogD1 ALA 62 HB3 -0.03 0.00 0.15 -0.04 1.41 1.49 2oogD1 SER 63 H -0.27 0.52 -0.07 -0.55 8.46 8.10 2oogD1 SER 63 HA -0.30 0.29 0.09 -0.75 4.49 3.81 2oogD1 SER 63 HB2 -0.14 -0.09 0.08 -0.04 3.95 3.76 2oogD1 SER 63 HB3 -0.24 0.06 0.00 -0.04 3.93 3.70 2oogD1 GLY 64 H -0.70 0.30 0.01 -0.55 8.43 7.50 2oogD1 GLY 64 HA2 -0.67 0.03 0.60 -0.51 4.01 3.45 2oogD1 GLY 64 HA3 -1.61 0.03 0.28 -0.51 4.01 2.20 2oogD1 TYR 65 H -0.42 0.30 -0.18 -0.55 8.29 7.44 2oogD1 TYR 65 HA -0.45 0.18 0.60 -0.75 4.56 4.13 2oogD1 TYR 65 HB2 -0.18 0.01 0.03 -0.04 3.06 2.88 2oogD1 TYR 65 HB3 -0.13 0.04 0.07 -0.04 2.98 2.92 2oogD1 TYR 65 HD2 -0.63 0.07 -0.09 -0.04 7.15 6.45 2oogD1 TYR 65 HE2 0.06 -0.06 -0.04 -0.04 6.85 6.78 2oogD1 ALA 66 H -0.52 0.31 0.00 -0.55 8.40 7.65 2oogD1 ALA 66 HA -1.37 0.15 0.62 -0.75 4.34 2.98 2oogD1 ALA 66 HB3 -0.42 -0.02 -0.20 -0.04 1.41 0.72 2oogD1 PRO 67 HA -0.48 0.03 0.42 -0.51 4.44 3.90 2oogD1 PRO 67 HB2 0.05 0.27 0.11 -0.04 2.28 2.66 2oogD1 PRO 67 HB3 -0.37 -0.03 0.23 -0.04 2.02 1.81 2oogD1 PRO 67 HG2 -0.39 -0.09 0.13 -0.04 2.03 1.64 2oogD1 PRO 67 HG3 -0.39 0.03 0.20 -0.04 2.03 1.83 2oogD1 PRO 67 HD2 -1.51 0.02 0.15 -0.04 3.68 2.31 2oogD1 PRO 67 HD3 -1.68 0.16 0.15 -0.04 3.65 2.23 2oogD1 GLU 68 H 0.28 0.07 0.20 -0.55 8.60 8.61 2oogD1 GLU 68 HA -0.26 0.14 0.35 -0.75 4.29 3.77 2oogD1 GLU 68 HB2 -0.36 -0.06 0.12 -0.04 2.09 1.75 2oogD1 GLU 68 HB3 -0.03 0.04 0.17 -0.04 1.99 2.13 2oogD1 GLU 68 HG2 0.49 0.01 0.11 -0.04 2.34 2.90 2oogD1 GLU 68 HG3 0.06 0.03 -0.08 -0.04 2.34 2.32 2oogD1 HIS 69 H -0.48 0.47 0.23 -0.55 8.41 8.09 2oogD1 HIS 69 HA -0.45 -0.02 0.32 -0.75 4.63 3.73 2oogD1 HIS 69 HB2 -0.05 0.12 -0.22 -0.04 3.26 3.07 2oogD1 HIS 69 HB3 0.01 0.09 0.07 -0.04 3.20 3.33 2oogD1 HIS 69 HD2 0.01 -0.14 -0.08 -0.04 6.97 6.71 2oogD1 HIS 69 HE1 0.08 0.05 0.01 -0.04 7.75 7.85 2oogD1 THR 70 H -0.49 0.12 0.01 -0.55 8.28 7.37 2oogD1 THR 70 HA -0.12 0.30 0.72 -0.75 4.39 4.53 2oogD1 THR 70 HB -0.08 -0.17 0.16 -0.04 4.32 4.19 2oogD1 THR 70 HG23 -0.04 0.12 -0.21 -0.04 1.22 1.05 2oogD1 PHE 71 H -0.02 0.26 0.14 -0.55 8.34 8.17 2oogD1 PHE 71 HA 0.31 0.07 0.55 -0.75 4.62 4.80 2oogD1 PHE 71 HB2 0.07 -0.01 0.15 -0.04 3.15 3.32 2oogD1 PHE 71 HB3 0.12 0.08 0.00 -0.04 3.06 3.22 2oogD1 PHE 71 HD2 0.22 -0.02 -0.01 -0.04 7.28 7.43 2oogD1 PHE 71 HE2 0.09 -0.00 -0.11 -0.04 7.38 7.31 2oogD1 PHE 71 HZ 0.01 -0.05 -0.13 -0.04 7.32 7.12 2oogD1 GLN 72 H 0.09 0.12 -0.12 -0.55 8.47 8.01 2oogD1 GLN 72 HA 0.10 0.10 0.41 -0.75 4.36 4.22 2oogD1 GLN 72 HB2 -0.14 -0.01 0.09 -0.04 2.15 2.04 2oogD1 GLN 72 HB3 -0.07 0.07 -0.03 -0.04 2.02 1.94 2oogD1 GLN 72 HG2 0.23 0.08 -0.04 -0.04 2.40 2.62 2oogD1 GLN 72 HG3 0.13 0.01 0.02 -0.04 2.39 2.51 2oogD1 GLN 72 HE21 0.08 -0.03 0.07 -0.04 6.97 7.04 2oogD1 GLN 72 HE22 0.13 0.29 0.06 -0.04 7.69 8.13 2oogD1 ALA 73 H -0.21 0.15 -0.22 -0.55 8.40 7.57 2oogD1 ALA 73 HA -0.19 0.10 0.48 -0.75 4.34 3.98 2oogD1 ALA 73 HB3 -0.37 0.01 -0.14 -0.04 1.41 0.87 2oogD1 TYR 74 H -0.17 0.64 -0.01 -0.55 8.29 8.20 2oogD1 TYR 74 HA -0.10 -0.05 0.56 -0.75 4.56 4.22 2oogD1 TYR 74 HB2 0.16 0.04 0.11 -0.04 3.06 3.34 2oogD1 TYR 74 HB3 -0.53 0.04 -0.01 -0.04 2.98 2.44 2oogD1 TYR 74 HD2 0.20 -0.05 -0.11 -0.04 7.15 7.14 2oogD1 TYR 74 HE2 0.15 0.05 -0.19 -0.04 6.85 6.82 2oogD1 ASP 75 H 0.24 0.84 0.02 -0.55 8.40 8.96 2oogD1 ASP 75 HA 0.27 0.06 0.50 -0.75 4.63 4.71 2oogD1 ASP 75 HB2 0.14 0.10 0.17 -0.04 2.71 3.08 2oogD1 ASP 75 HB3 0.13 -0.03 -0.02 -0.04 2.70 2.73 2oogD1 LYS 76 H 0.06 0.45 -0.22 -0.55 8.42 8.15 2oogD1 LYS 76 HA 0.05 0.03 0.36 -0.75 4.32 4.01 2oogD1 LYS 76 HB2 0.04 0.12 0.13 -0.04 1.87 2.12 2oogD1 LYS 76 HB3 0.01 0.03 0.19 -0.04 1.79 1.98 2oogD1 LYS 76 HG2 0.07 -0.09 -0.14 -0.04 1.46 1.26 2oogD1 LYS 76 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 2oogD1 LYS 76 HD2 0.04 0.05 -0.07 -0.04 1.69 1.68 2oogD1 LYS 76 HD3 0.14 -0.07 -0.04 -0.04 1.68 1.67 2oogD1 LYS 76 HE2 0.02 0.08 -0.03 -0.04 2.99 3.03 2oogD1 LYS 76 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2oogD1 SER 77 H 0.03 0.39 -0.11 -0.55 8.46 8.23 2oogD1 SER 77 HA 0.03 -0.03 0.34 -0.75 4.49 4.08 2oogD1 SER 77 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 2oogD1 SER 77 HB3 -0.00 -0.08 -0.07 -0.04 3.93 3.73 2oogD1 HIS 78 H 0.09 0.39 -0.26 -0.55 8.41 8.08 2oogD1 HIS 78 HA -0.07 0.17 0.44 -0.75 4.63 4.41 2oogD1 HIS 78 HB2 -0.24 -0.06 0.06 -0.04 3.26 2.98 2oogD1 HIS 78 HB3 -0.07 -0.01 0.15 -0.04 3.20 3.22 2oogD1 HIS 78 HD2 0.12 -0.03 -0.09 -0.04 6.97 6.93 2oogD1 HIS 78 HE1 -0.12 0.03 0.00 -0.04 7.75 7.61 2oogD1 ASN 79 H 0.09 0.60 0.15 -0.55 8.53 8.83 2oogD1 ASN 79 HA -0.08 0.14 0.49 -0.75 4.76 4.56 2oogD1 ASN 79 HB2 0.07 0.02 0.15 -0.04 2.88 3.08 2oogD1 ASN 79 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 2oogD1 ASN 79 HD21 0.20 0.00 0.04 -0.04 7.03 7.23 2oogD1 ASN 79 HD22 0.13 -0.06 0.06 -0.04 7.74 7.83 2oogD1 GLU 80 H 0.02 0.21 0.06 -0.55 8.60 8.35 2oogD1 GLU 80 HA -0.00 0.11 0.34 -0.75 4.29 3.98 2oogD1 GLU 80 HB2 0.03 -0.07 0.18 -0.04 2.09 2.18 2oogD1 GLU 80 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 2oogD1 GLU 80 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 2oogD1 GLU 80 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 2oogD1 LEU 81 H 0.01 0.58 0.11 -0.55 8.37 8.53 2oogD1 LEU 81 HA 0.01 0.13 0.52 -0.75 4.35 4.25 2oogD1 LEU 81 HB2 0.04 0.03 0.06 -0.04 1.64 1.72 2oogD1 LEU 81 HB3 0.06 -0.14 -0.00 -0.04 1.64 1.51 2oogD1 LEU 81 HG 0.06 0.14 -0.10 -0.04 1.64 1.70 2oogD1 LEU 81 HD13 0.19 -0.09 -0.03 -0.04 0.93 0.96 2oogD1 LEU 81 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 2oogD1 LYS 82 H -0.04 0.08 -0.61 -0.55 8.42 7.29 2oogD1 LYS 82 HA -0.12 0.27 0.27 -0.75 4.32 3.99 2oogD1 LYS 82 HB2 -0.03 0.04 -0.01 -0.04 1.87 1.82 2oogD1 LYS 82 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.75 2oogD1 LYS 82 HG2 -0.04 0.01 -0.55 -0.04 1.46 0.84 2oogD1 LYS 82 HG3 -0.03 -0.06 -0.20 -0.04 1.46 1.13 2oogD1 LYS 82 HD2 -0.05 -0.10 -0.02 -0.04 1.69 1.48 2oogD1 LYS 82 HD3 -0.10 0.04 0.01 -0.04 1.68 1.59 2oogD1 LYS 82 HE2 -0.05 0.57 0.11 -0.04 2.99 3.58 2oogD1 LYS 82 HE3 -0.04 -0.15 0.03 -0.04 2.99 2.80 2oogD1 ALA 83 H -0.02 0.48 -0.08 -0.55 8.40 8.25 2oogD1 ALA 83 HA 0.01 0.03 0.71 -0.75 4.34 4.33 2oogD1 ALA 83 HB3 0.02 -0.05 0.01 -0.04 1.41 1.36 2oogD1 SER 84 H 0.02 0.08 0.28 -0.55 8.46 8.30 2oogD1 SER 84 HA -0.12 0.19 0.54 -0.75 4.49 4.35 2oogD1 SER 84 HB2 0.09 -0.04 -0.02 -0.04 3.95 3.94 2oogD1 SER 84 HB3 -0.11 0.08 0.05 -0.04 3.93 3.91 2oogD1 TYR 85 H 0.09 0.27 0.13 -0.55 8.29 8.23 2oogD1 TYR 85 HA -0.07 0.42 0.88 -0.75 4.56 5.04 2oogD1 TYR 85 HB2 -0.06 -0.15 -0.05 -0.04 3.06 2.77 2oogD1 TYR 85 HB3 0.06 -0.06 -0.30 -0.04 2.98 2.64 2oogD1 TYR 85 HD2 0.03 -0.11 -0.53 -0.04 7.15 6.49 2oogD1 TYR 85 HE2 -0.00 0.02 -0.23 -0.04 6.85 6.60 2oogD1 ILE 86 H -0.08 0.80 0.28 -0.55 8.25 8.70 2oogD1 ILE 86 HA -0.01 0.03 0.83 -0.75 4.18 4.28 2oogD1 ILE 86 HB -0.33 0.11 0.18 -0.04 1.89 1.80 2oogD1 ILE 86 HG12 -0.32 -0.06 0.00 -0.04 1.49 1.07 2oogD1 ILE 86 HG13 -0.29 0.08 -0.11 -0.04 1.21 0.85 2oogD1 ILE 86 HG23 -0.47 -0.04 -0.16 -0.04 0.93 0.22 2oogD1 ILE 86 HD13 -0.98 0.01 -0.05 -0.04 0.88 -0.18 2oogD1 GLU 87 H 0.13 0.27 0.16 -0.55 8.60 8.61 2oogD1 GLU 87 HA 0.22 0.29 0.83 -0.75 4.29 4.87 2oogD1 GLU 87 HB2 0.10 0.02 -0.23 -0.04 2.09 1.94 2oogD1 GLU 87 HB3 0.13 -0.42 0.15 -0.04 1.99 1.81 2oogD1 GLU 87 HG2 0.26 0.32 0.02 -0.04 2.34 2.90 2oogD1 GLU 87 HG3 0.28 -0.02 -0.15 -0.04 2.34 2.42 2oogD1 ILE 88 H 0.21 0.82 0.34 -0.55 8.25 9.07 2oogD1 ILE 88 HA 0.28 0.07 0.82 -0.75 4.18 4.59 2oogD1 ILE 88 HB 0.09 -0.00 -0.00 -0.04 1.89 1.93 2oogD1 ILE 88 HG12 -0.06 -0.02 -0.19 -0.04 1.49 1.18 2oogD1 ILE 88 HG13 -0.00 -0.04 -0.75 -0.04 1.21 0.38 2oogD1 ILE 88 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.62 2oogD1 ILE 88 HD13 0.05 0.02 -0.18 -0.04 0.88 0.73 2oogD1 ASP 89 H -0.23 0.14 0.11 -0.55 8.40 7.87 2oogD1 ASP 89 HA 0.04 0.12 0.92 -0.75 4.63 4.95 2oogD1 ASP 89 HB2 -0.10 -0.08 -0.25 -0.04 2.71 2.24 2oogD1 ASP 89 HB3 0.02 0.15 0.02 -0.04 2.70 2.85 2oogD1 LEU 90 H -0.01 0.31 0.20 -0.55 8.37 8.32 2oogD1 LEU 90 HA -0.10 0.30 0.87 -0.75 4.35 4.67 2oogD1 LEU 90 HB2 -0.03 0.05 0.22 -0.04 1.64 1.84 2oogD1 LEU 90 HB3 -0.10 0.00 0.04 -0.04 1.64 1.54 2oogD1 LEU 90 HG -0.01 0.00 -0.12 -0.04 1.64 1.48 2oogD1 LEU 90 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2oogD1 LEU 90 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 2oogD1 GLN 91 H -0.14 0.56 0.33 -0.55 8.47 8.67 2oogD1 GLN 91 HA -0.32 0.13 0.47 -0.75 4.36 3.88 2oogD1 GLN 91 HB2 -0.10 -0.03 -0.08 -0.04 2.15 1.90 2oogD1 GLN 91 HB3 -0.02 -0.12 0.14 -0.04 2.02 1.98 2oogD1 GLN 91 HG2 -0.07 0.14 -0.34 -0.04 2.40 2.09 2oogD1 GLN 91 HG3 -0.03 0.08 -0.19 -0.04 2.39 2.21 2oogD1 GLN 91 HE21 -0.03 -0.13 -0.23 -0.04 6.97 6.54 2oogD1 GLN 91 HE22 -0.06 0.33 -0.45 -0.04 7.69 7.48 2oogD1 ARG 92 H -0.58 0.20 0.10 -0.55 8.46 7.63 2oogD1 ARG 92 HA -0.20 0.27 0.83 -0.75 4.34 4.48 2oogD1 ARG 92 HB2 -0.61 -0.05 -0.30 -0.04 1.90 0.90 2oogD1 ARG 92 HB3 -0.41 0.01 -0.06 -0.04 1.80 1.29 2oogD1 ARG 92 HG2 -0.05 0.14 -0.27 -0.04 1.67 1.44 2oogD1 ARG 92 HG3 -0.11 -0.01 -0.63 -0.04 1.67 0.88 2oogD1 ARG 92 HD2 -0.05 0.11 -0.13 -0.04 3.22 3.11 2oogD1 ARG 92 HD3 -0.11 -0.08 -0.20 -0.04 3.22 2.80 2oogD1 THR 93 H -0.01 0.51 0.08 -0.55 8.28 8.31 2oogD1 THR 93 HA 0.06 0.30 0.44 -0.75 4.39 4.44 2oogD1 THR 93 HB 0.09 0.13 0.12 -0.04 4.32 4.62 2oogD1 THR 93 HG23 0.03 0.05 -0.11 -0.04 1.22 1.14 2oogD1 LYS 94 H 0.09 0.92 0.23 -0.55 8.42 9.11 2oogD1 LYS 94 HA 0.06 0.22 0.51 -0.75 4.32 4.36 2oogD1 LYS 94 HB2 0.06 0.02 -0.50 -0.04 1.87 1.41 2oogD1 LYS 94 HB3 0.05 -0.21 -0.17 -0.04 1.79 1.42 2oogD1 LYS 94 HG2 0.03 -0.05 -0.12 -0.04 1.46 1.28 2oogD1 LYS 94 HG3 0.03 0.13 0.07 -0.04 1.46 1.65 2oogD1 LYS 94 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 2oogD1 LYS 94 HD3 0.01 -0.09 -0.18 -0.04 1.68 1.37 2oogD1 LYS 94 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 2oogD1 LYS 94 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2oogD1 ASP 95 H 0.08 -0.05 -0.08 -0.55 8.40 7.81 2oogD1 ASP 95 HA 0.02 0.28 0.65 -0.75 4.63 4.83 2oogD1 ASP 95 HB2 0.05 0.09 0.20 -0.04 2.71 3.00 2oogD1 ASP 95 HB3 0.05 0.05 0.07 -0.04 2.70 2.84 2oogD1 GLY 96 H 0.02 0.29 -0.66 -0.55 8.43 7.53 2oogD1 GLY 96 HA2 -0.04 0.13 0.11 -0.51 4.01 3.71 2oogD1 GLY 96 HA3 -0.10 0.16 0.12 -0.51 4.01 3.67 2oogD1 HIS 97 H 0.09 -0.05 -0.17 -0.55 8.41 7.73 2oogD1 HIS 97 HA -0.03 0.14 0.55 -0.75 4.63 4.54 2oogD1 HIS 97 HB2 -0.02 -0.12 0.04 -0.04 3.26 3.13 2oogD1 HIS 97 HB3 -0.02 0.07 -0.03 -0.04 3.20 3.17 2oogD1 HIS 97 HD2 0.00 -0.19 -0.09 -0.04 6.97 6.64 2oogD1 HIS 97 HE1 0.00 0.06 -0.01 -0.04 7.75 7.76 2oogD1 LEU 98 H 0.00 0.15 0.22 -0.55 8.37 8.19 2oogD1 LEU 98 HA -0.11 0.30 0.81 -0.75 4.35 4.61 2oogD1 LEU 98 HB2 -0.03 -0.13 0.16 -0.04 1.64 1.61 2oogD1 LEU 98 HB3 -0.06 0.06 0.06 -0.04 1.64 1.65 2oogD1 LEU 98 HG -0.05 0.03 0.06 -0.04 1.64 1.65 2oogD1 LEU 98 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.75 2oogD1 LEU 98 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 2oogD1 VAL 99 H -0.11 0.65 0.31 -0.55 8.24 8.53 2oogD1 VAL 99 HA -0.03 -0.00 1.03 -0.75 4.13 4.37 2oogD1 VAL 99 HB -0.06 0.18 -0.11 -0.04 2.12 2.08 2oogD1 VAL 99 HG13 -0.03 -0.01 -0.36 -0.04 0.97 0.52 2oogD1 VAL 99 HG23 -0.09 -0.01 -0.36 -0.04 0.95 0.45 2oogD1 ALA 100 H -0.03 0.68 0.20 -0.55 8.40 8.71 2oogD1 ALA 100 HA -0.17 0.39 0.91 -0.75 4.34 4.71 2oogD1 ALA 100 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 2oogD1 MET 101 H -0.24 0.62 0.17 -0.55 8.47 8.47 2oogD1 MET 101 HA -0.06 0.06 0.35 -0.75 4.52 4.11 2oogD1 MET 101 HB2 -0.09 0.09 -0.22 -0.04 2.15 1.90 2oogD1 MET 101 HB3 -0.08 0.00 -0.19 -0.04 2.03 1.72 2oogD1 MET 101 HG2 -0.05 -0.03 -0.14 -0.04 2.63 2.37 2oogD1 MET 101 HG3 -0.05 -0.02 0.07 -0.04 2.56 2.53 2oogD1 MET 101 HE3 -0.13 0.03 -0.06 -0.04 2.10 1.90 2oogD1 HIS 102 H 0.20 0.13 0.06 -0.55 8.41 8.26 2oogD1 HIS 102 HA 0.03 0.08 0.44 -0.75 4.63 4.42 2oogD1 HIS 102 HB2 0.14 -0.00 0.04 -0.04 3.26 3.41 2oogD1 HIS 102 HB3 0.02 -0.02 0.11 -0.04 3.20 3.26 2oogD1 HIS 102 HD2 -0.02 -0.02 -0.13 -0.04 6.97 6.76 2oogD1 HIS 102 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 2oogD1 ASP 103 H -0.00 0.05 0.01 -0.55 8.40 7.91 2oogD1 ASP 103 HA -0.19 0.12 0.64 -0.75 4.63 4.45 2oogD1 ASP 103 HB2 -0.07 0.22 0.09 -0.04 2.71 2.91 2oogD1 ASP 103 HB3 -0.06 -0.19 0.10 -0.04 2.70 2.51 2oogD1 GLU 104 H -0.07 0.14 0.15 -0.55 8.60 8.28 2oogD1 GLU 104 HA 0.04 0.16 0.58 -0.75 4.29 4.31 2oogD1 GLU 104 HB2 -0.02 -0.02 -0.01 -0.04 2.09 2.00 2oogD1 GLU 104 HB3 0.01 -0.01 0.13 -0.04 1.99 2.07 2oogD1 GLU 104 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 2oogD1 GLU 104 HG3 -0.06 -0.02 0.12 -0.04 2.34 2.35 2oogD1 THR 105 H -0.04 0.03 -0.18 -0.55 8.28 7.55 2oogD1 THR 105 HA 0.01 0.22 0.96 -0.75 4.39 4.82 2oogD1 THR 105 HB -0.01 -0.05 -0.00 -0.04 4.32 4.22 2oogD1 THR 105 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2oogD1 VAL 106 H -0.03 0.66 0.08 -0.55 8.24 8.40 2oogD1 VAL 106 HA -0.15 0.15 0.35 -0.75 4.13 3.73 2oogD1 VAL 106 HB -0.23 -0.01 -0.06 -0.04 2.12 1.78 2oogD1 VAL 106 HG13 -0.34 0.03 -0.19 -0.04 0.97 0.42 2oogD1 VAL 106 HG23 -0.07 0.10 -0.48 -0.04 0.95 0.46 2oogD1 ASN 107 H -0.11 -0.01 -0.44 -0.55 8.53 7.42 2oogD1 ASN 107 HA -0.31 0.36 0.11 -0.75 4.76 4.17 2oogD1 ASN 107 HB2 -0.10 -0.05 0.02 -0.04 2.88 2.71 2oogD1 ASN 107 HB3 -0.19 0.12 -0.01 -0.04 2.79 2.67 2oogD1 ASN 107 HD21 0.15 -0.04 0.04 -0.04 7.03 7.14 2oogD1 ASN 107 HD22 0.06 0.11 0.01 -0.04 7.74 7.88 2oogD1 ARG 108 H -0.18 0.03 -0.20 -0.55 8.46 7.55 2oogD1 ARG 108 HA -0.16 0.13 0.34 -0.75 4.34 3.90 2oogD1 ARG 108 HB2 -0.13 -0.04 0.05 -0.04 1.90 1.74 2oogD1 ARG 108 HB3 -0.24 -0.05 0.05 -0.04 1.80 1.52 2oogD1 ARG 108 HG2 -0.49 0.04 -0.21 -0.04 1.67 0.97 2oogD1 ARG 108 HG3 -0.14 0.05 0.03 -0.04 1.67 1.57 2oogD1 ARG 108 HD2 -0.06 0.04 -0.03 -0.04 3.22 3.12 2oogD1 ARG 108 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2oogD1 THR 109 H -0.38 0.13 -0.18 -0.55 8.28 7.30 2oogD1 THR 109 HA -1.90 0.19 0.63 -0.75 4.39 2.56 2oogD1 THR 109 HB -0.78 0.12 0.15 -0.04 4.32 3.77 2oogD1 THR 109 HG23 -1.05 -0.03 -0.10 -0.04 1.22 -0.01 2oogD1 THR 110 H -0.23 0.32 -0.16 -0.55 8.28 7.65 2oogD1 THR 110 HA 0.02 0.34 0.79 -0.75 4.39 4.78 2oogD1 THR 110 HB -0.06 -0.13 0.13 -0.04 4.32 4.21 2oogD1 THR 110 HG23 -0.14 -0.01 -0.19 -0.04 1.22 0.84 2oogD1 ASN 111 H 0.03 0.15 0.23 -0.55 8.53 8.40 2oogD1 ASN 111 HA 0.03 0.26 0.87 -0.75 4.76 5.17 2oogD1 ASN 111 HB2 0.07 0.05 0.23 -0.04 2.88 3.18 2oogD1 ASN 111 HB3 0.07 -0.02 0.16 -0.04 2.79 2.95 2oogD1 ASN 111 HD21 0.05 0.08 0.08 -0.04 7.03 7.19 2oogD1 ASN 111 HD22 0.06 0.04 0.08 -0.04 7.74 7.88 2oogD1 GLY 112 H -0.05 0.03 -0.37 -0.55 8.43 7.49 2oogD1 GLY 112 HA2 0.14 0.21 0.71 -0.51 4.01 4.56 2oogD1 GLY 112 HA3 0.07 0.00 0.19 -0.51 4.01 3.77 2oogD1 HIS 113 H 0.27 0.27 0.13 -0.55 8.41 8.54 2oogD1 HIS 113 HA 0.05 0.00 0.62 -0.75 4.63 4.55 2oogD1 HIS 113 HB2 0.05 0.00 0.03 -0.04 3.26 3.30 2oogD1 HIS 113 HB3 0.04 0.00 0.01 -0.04 3.20 3.20 2oogD1 HIS 113 HD2 0.04 0.01 -0.33 -0.04 6.97 6.65 2oogD1 HIS 113 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2oogD1 GLY 114 H 0.11 0.08 0.10 -0.55 8.43 8.18 2oogD1 GLY 114 HA2 0.10 0.05 0.30 -0.51 4.01 3.95 2oogD1 GLY 114 HA3 0.14 0.30 0.72 -0.51 4.01 4.66 2oogD1 LYS 115 H 0.08 0.17 0.15 -0.55 8.42 8.27 2oogD1 LYS 115 HA 0.06 0.17 0.65 -0.75 4.32 4.45 2oogD1 LYS 115 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 2oogD1 LYS 115 HB3 0.07 -0.00 0.09 -0.04 1.79 1.90 2oogD1 LYS 115 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 2oogD1 LYS 115 HG3 0.03 -0.05 0.04 -0.04 1.46 1.43 2oogD1 LYS 115 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2oogD1 LYS 115 HD3 -0.01 0.03 0.01 -0.04 1.68 1.68 2oogD1 LYS 115 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.88 2oogD1 LYS 115 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 2oogD1 VAL 116 H 0.08 0.64 0.33 -0.55 8.24 8.74 2oogD1 VAL 116 HA 0.07 0.05 0.35 -0.75 4.13 3.85 2oogD1 VAL 116 HB 0.08 -0.01 0.12 -0.04 2.12 2.27 2oogD1 VAL 116 HG13 -0.02 0.03 -0.35 -0.04 0.97 0.58 2oogD1 VAL 116 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 2oogD1 GLU 117 H 0.15 0.06 -0.04 -0.55 8.60 8.23 2oogD1 GLU 117 HA 0.12 0.08 0.31 -0.75 4.29 4.04 2oogD1 GLU 117 HB2 0.13 0.07 0.04 -0.04 2.09 2.30 2oogD1 GLU 117 HB3 0.30 0.07 0.09 -0.04 1.99 2.40 2oogD1 GLU 117 HG2 0.09 -0.14 0.00 -0.04 2.34 2.26 2oogD1 GLU 117 HG3 0.06 0.01 -0.27 -0.04 2.34 2.10 2oogD1 ASP 118 H 0.13 0.28 -0.68 -0.55 8.40 7.59 2oogD1 ASP 118 HA 0.01 0.17 0.81 -0.75 4.63 4.86 2oogD1 ASP 118 HB2 0.04 0.16 0.08 -0.04 2.71 2.95 2oogD1 ASP 118 HB3 -0.08 -0.00 0.11 -0.04 2.70 2.69 2oogD1 TYR 119 H 0.25 0.56 -0.09 -0.55 8.29 8.46 2oogD1 TYR 119 HA 0.01 0.12 0.86 -0.75 4.56 4.79 2oogD1 TYR 119 HB2 0.01 0.14 0.18 -0.04 3.06 3.35 2oogD1 TYR 119 HB3 0.00 0.05 -0.01 -0.04 2.98 2.99 2oogD1 TYR 119 HD2 0.01 0.06 -0.23 -0.04 7.15 6.95 2oogD1 TYR 119 HE2 0.01 0.03 -0.20 -0.04 6.85 6.65 2oogD1 THR 120 H 0.06 0.20 0.15 -0.55 8.28 8.14 2oogD1 THR 120 HA 0.09 -0.03 0.80 -0.75 4.39 4.49 2oogD1 THR 120 HB 0.06 -0.02 0.17 -0.04 4.32 4.49 2oogD1 THR 120 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 2oogD1 LEU 121 H 0.07 0.16 0.13 -0.55 8.37 8.18 2oogD1 LEU 121 HA -0.01 0.14 0.38 -0.75 4.35 4.10 2oogD1 LEU 121 HB2 -0.16 -0.02 0.08 -0.04 1.64 1.50 2oogD1 LEU 121 HB3 -0.18 0.01 0.13 -0.04 1.64 1.55 2oogD1 LEU 121 HG -0.17 0.05 -0.22 -0.04 1.64 1.26 2oogD1 LEU 121 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 2oogD1 LEU 121 HD23 -0.70 0.01 -0.02 -0.04 0.89 0.14 2oogD1 ASP 122 H -0.00 0.09 -0.04 -0.55 8.40 7.90 2oogD1 ASP 122 HA -0.01 0.14 0.45 -0.75 4.63 4.46 2oogD1 ASP 122 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 2oogD1 ASP 122 HB3 0.02 0.05 -0.06 -0.04 2.70 2.67 2oogD1 GLU 123 H 0.06 -0.00 -0.32 -0.55 8.60 7.79 2oogD1 GLU 123 HA 0.09 0.13 0.48 -0.75 4.29 4.23 2oogD1 GLU 123 HB2 0.14 -0.06 0.15 -0.04 2.09 2.28 2oogD1 GLU 123 HB3 0.23 0.06 0.01 -0.04 1.99 2.25 2oogD1 GLU 123 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 2oogD1 GLU 123 HG3 0.04 -0.04 0.01 -0.04 2.34 2.30 2oogD1 LEU 124 H 0.09 0.40 -0.19 -0.55 8.37 8.12 2oogD1 LEU 124 HA -0.16 0.01 0.39 -0.75 4.35 3.84 2oogD1 LEU 124 HB2 0.01 0.05 0.03 -0.04 1.64 1.69 2oogD1 LEU 124 HB3 -0.04 0.09 0.08 -0.04 1.64 1.73 2oogD1 LEU 124 HG -0.17 -0.01 -0.02 -0.04 1.64 1.40 2oogD1 LEU 124 HD13 -0.38 -0.00 -0.04 -0.04 0.93 0.47 2oogD1 LEU 124 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.62 2oogD1 LYS 125 H -0.01 0.41 -0.24 -0.55 8.42 8.02 2oogD1 LYS 125 HA -0.05 0.04 0.49 -0.75 4.32 4.04 2oogD1 LYS 125 HB2 -0.02 0.07 0.11 -0.04 1.87 1.98 2oogD1 LYS 125 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 2oogD1 LYS 125 HG2 -0.07 0.00 -0.00 -0.04 1.46 1.35 2oogD1 LYS 125 HG3 -0.06 -0.09 -0.04 -0.04 1.46 1.23 2oogD1 LYS 125 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.64 2oogD1 LYS 125 HD3 -0.08 0.07 0.05 -0.04 1.68 1.68 2oogD1 LYS 125 HE2 -0.09 -0.08 -0.00 -0.04 2.99 2.77 2oogD1 LYS 125 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 2oogD1 GLN 126 H 0.02 0.23 -0.59 -0.55 8.47 7.59 2oogD1 GLN 126 HA 0.02 0.10 0.65 -0.75 4.36 4.37 2oogD1 GLN 126 HB2 0.06 0.23 0.13 -0.04 2.15 2.53 2oogD1 GLN 126 HB3 0.05 -0.07 0.03 -0.04 2.02 1.99 2oogD1 GLN 126 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 2oogD1 GLN 126 HG3 0.03 0.14 0.03 -0.04 2.39 2.54 2oogD1 GLN 126 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 2oogD1 GLN 126 HE22 0.03 0.04 -0.13 -0.04 7.69 7.59 2oogD1 LEU 127 H -0.01 0.25 -0.25 -0.55 8.37 7.81 2oogD1 LEU 127 HA 0.02 0.00 0.40 -0.75 4.35 4.02 2oogD1 LEU 127 HB2 -0.09 0.15 0.09 -0.04 1.64 1.75 2oogD1 LEU 127 HB3 -0.06 -0.13 0.02 -0.04 1.64 1.43 2oogD1 LEU 127 HG -0.08 0.14 0.11 -0.04 1.64 1.76 2oogD1 LEU 127 HD13 -0.47 -0.03 -0.03 -0.04 0.93 0.36 2oogD1 LEU 127 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 2oogD1 ASP 128 H 0.03 0.05 0.22 -0.55 8.40 8.16 2oogD1 ASP 128 HA 0.05 0.25 0.92 -0.75 4.63 5.10 2oogD1 ASP 128 HB2 0.06 0.16 0.21 -0.04 2.71 3.10 2oogD1 ASP 128 HB3 0.08 -0.05 0.30 -0.04 2.70 2.98 2oogD1 ALA 129 H 0.06 0.98 0.24 -0.55 8.40 9.14 2oogD1 ALA 129 HA 0.12 0.33 0.94 -0.75 4.34 4.98 2oogD1 ALA 129 HB3 0.02 -0.01 -0.16 -0.04 1.41 1.22 2oogD1 GLY 130 H 0.18 -0.15 -0.10 -0.55 8.43 7.81 2oogD1 GLY 130 HA2 0.06 0.23 0.96 -0.51 4.01 4.74 2oogD1 GLY 130 HA3 0.07 0.37 0.38 -0.51 4.01 4.31 2oogD1 SER 131 H 0.15 -0.01 0.10 -0.55 8.46 8.16 2oogD1 SER 131 HA 0.08 0.10 0.34 -0.75 4.49 4.25 2oogD1 SER 131 HB2 0.12 0.01 0.09 -0.04 3.95 4.13 2oogD1 SER 131 HB3 0.08 0.09 0.01 -0.04 3.93 4.08 2oogD1 TRP 132 H 0.38 0.11 -0.30 -0.55 7.97 7.62 2oogD1 TRP 132 HA 0.04 0.08 0.44 -0.75 4.62 4.42 2oogD1 TRP 132 HB2 0.03 0.17 0.06 -0.04 3.23 3.44 2oogD1 TRP 132 HB3 0.03 0.00 -0.13 -0.04 3.23 3.09 2oogD1 TRP 132 HD1 0.04 -0.16 -0.61 -0.04 7.22 6.45 2oogD1 TRP 132 HE1 0.01 0.30 0.07 -0.04 10.20 10.53 2oogD1 TRP 132 HE3 0.04 0.02 -0.17 -0.04 7.59 7.44 2oogD1 TRP 132 HZ2 0.06 -0.16 0.09 -0.04 7.44 7.38 2oogD1 TRP 132 HZ3 0.14 -0.01 -0.07 -0.04 7.13 7.15 2oogD1 TRP 132 HH2 0.21 -0.01 -0.01 -0.04 7.19 7.34 2oogD1 PHE 133 H -0.79 0.40 -0.44 -0.55 8.34 6.96 2oogD1 PHE 133 HA -1.16 0.06 0.24 -0.75 4.62 3.01 2oogD1 PHE 133 HB2 -1.73 -0.05 0.04 -0.04 3.15 1.36 2oogD1 PHE 133 HB3 -0.65 0.18 0.10 -0.04 3.06 2.65 2oogD1 PHE 133 HD2 -0.27 -0.05 -0.26 -0.04 7.28 6.65 2oogD1 PHE 133 HE2 -0.06 0.22 -0.33 -0.04 7.38 7.17 2oogD1 PHE 133 HZ -0.12 0.15 -0.38 -0.04 7.32 6.93 2oogD1 ASN 134 H -0.02 0.20 -0.14 -0.55 8.53 8.03 2oogD1 ASN 134 HA 0.07 0.06 0.38 -0.75 4.76 4.51 2oogD1 ASN 134 HB2 0.05 0.13 0.14 -0.04 2.88 3.16 2oogD1 ASN 134 HB3 0.04 0.02 -0.05 -0.04 2.79 2.75 2oogD1 ASN 134 HD21 0.09 0.57 0.10 -0.04 7.03 7.75 2oogD1 ASN 134 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 2oogD1 LYS 135 H -0.04 0.35 -0.26 -0.55 8.42 7.91 2oogD1 LYS 135 HA -0.04 0.04 0.48 -0.75 4.32 4.05 2oogD1 LYS 135 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 2oogD1 LYS 135 HB3 0.02 0.15 0.10 -0.04 1.79 2.02 2oogD1 LYS 135 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 2oogD1 LYS 135 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2oogD1 LYS 135 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2oogD1 LYS 135 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 2oogD1 LYS 135 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2oogD1 LYS 135 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2oogD1 LYS 136 H -0.24 0.29 -0.20 -0.55 8.42 7.72 2oogD1 LYS 136 HA -0.25 0.05 0.33 -0.75 4.32 3.70 2oogD1 LYS 136 HB2 -0.09 0.04 0.09 -0.04 1.87 1.86 2oogD1 LYS 136 HB3 -0.63 0.01 0.06 -0.04 1.79 1.20 2oogD1 LYS 136 HG2 -1.14 -0.01 -0.06 -0.04 1.46 0.21 2oogD1 LYS 136 HG3 -0.32 -0.01 0.08 -0.04 1.46 1.17 2oogD1 LYS 136 HD2 0.06 0.00 0.00 -0.04 1.69 1.72 2oogD1 LYS 136 HD3 0.22 -0.01 -0.03 -0.04 1.68 1.82 2oogD1 LYS 136 HE2 0.13 -0.05 -0.01 -0.04 2.99 3.01 2oogD1 LYS 136 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.85 2oogD1 TYR 137 H -0.40 0.54 -0.21 -0.55 8.29 7.67 2oogD1 TYR 137 HA -0.16 0.17 0.92 -0.75 4.56 4.73 2oogD1 TYR 137 HB2 -0.93 0.07 0.10 -0.04 3.06 2.26 2oogD1 TYR 137 HB3 -0.08 -0.08 0.10 -0.04 2.98 2.89 2oogD1 TYR 137 HD2 -0.72 0.01 -0.01 -0.04 7.15 6.39 2oogD1 TYR 137 HE2 0.04 -0.06 -0.03 -0.04 6.85 6.76 2oogD1 PRO 138 HA -0.02 0.13 0.33 -0.51 4.44 4.37 2oogD1 PRO 138 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 2oogD1 PRO 138 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 2oogD1 PRO 138 HG2 -0.06 -0.02 0.04 -0.04 2.03 1.96 2oogD1 PRO 138 HG3 -0.07 0.22 0.03 -0.04 2.03 2.17 2oogD1 PRO 138 HD2 -0.07 0.01 0.08 -0.04 3.68 3.65 2oogD1 PRO 138 HD3 -0.14 0.28 -0.55 -0.04 3.65 3.20 2oogD1 LYS 139 H -0.09 0.11 -0.22 -0.55 8.42 7.66 2oogD1 LYS 139 HA -0.08 0.10 0.55 -0.75 4.32 4.13 2oogD1 LYS 139 HB2 -0.22 0.01 0.09 -0.04 1.87 1.71 2oogD1 LYS 139 HB3 -0.15 -0.03 0.09 -0.04 1.79 1.65 2oogD1 LYS 139 HG2 -0.36 -0.04 -0.03 -0.04 1.46 0.99 2oogD1 LYS 139 HG3 -1.21 0.07 -0.22 -0.04 1.46 0.06 2oogD1 LYS 139 HD2 -0.36 -0.00 -0.03 -0.04 1.69 1.26 2oogD1 LYS 139 HD3 -0.18 -0.01 0.00 -0.04 1.68 1.44 2oogD1 LYS 139 HE2 -0.10 0.01 -0.00 -0.04 2.99 2.86 2oogD1 LYS 139 HE3 -0.38 0.02 -0.03 -0.04 2.99 2.56 2oogD1 TYR 140 H 0.05 0.38 -0.23 -0.55 8.29 7.95 2oogD1 TYR 140 HA 0.15 0.15 0.82 -0.75 4.56 4.92 2oogD1 TYR 140 HB2 0.23 0.07 0.02 -0.04 3.06 3.34 2oogD1 TYR 140 HB3 0.47 0.05 0.10 -0.04 2.98 3.56 2oogD1 TYR 140 HD2 0.11 0.05 0.02 -0.04 7.15 7.29 2oogD1 TYR 140 HE2 0.18 -0.05 -0.03 -0.04 6.85 6.92 2oogD1 ALA 141 H 0.13 0.15 -0.16 -0.55 8.40 7.97 2oogD1 ALA 141 HA 0.28 -0.09 0.40 -0.75 4.34 4.18 2oogD1 ALA 141 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2oogD1 ARG 142 H -0.01 0.16 0.19 -0.55 8.46 8.24 2oogD1 ARG 142 HA -0.17 0.17 0.62 -0.75 4.34 4.20 2oogD1 ARG 142 HB2 -1.68 0.10 0.04 -0.04 1.90 0.33 2oogD1 ARG 142 HB3 -0.70 -0.25 -0.01 -0.04 1.80 0.80 2oogD1 ARG 142 HG2 -0.34 -0.07 0.04 -0.04 1.67 1.26 2oogD1 ARG 142 HG3 -0.21 0.03 0.17 -0.04 1.67 1.61 2oogD1 ARG 142 HD2 -0.12 0.32 -0.23 -0.04 3.22 3.16 2oogD1 ARG 142 HD3 -0.47 0.02 -0.05 -0.04 3.22 2.68 2oogD1 ALA 143 H -0.09 0.25 0.13 -0.55 8.40 8.14 2oogD1 ALA 143 HA -0.01 0.09 0.57 -0.75 4.34 4.24 2oogD1 ALA 143 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 2oogD1 SER 144 H -0.11 0.10 -0.12 -0.55 8.46 7.78 2oogD1 SER 144 HA 0.02 0.16 0.41 -0.75 4.49 4.32 2oogD1 SER 144 HB2 0.04 0.04 0.08 -0.04 3.95 4.06 2oogD1 SER 144 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2oogD1 TYR 145 H -0.01 0.24 -0.64 -0.55 8.29 7.33 2oogD1 TYR 145 HA -0.02 0.07 0.52 -0.75 4.56 4.38 2oogD1 TYR 145 HB2 0.02 0.20 0.06 -0.04 3.06 3.29 2oogD1 TYR 145 HB3 -0.04 -0.05 0.03 -0.04 2.98 2.87 2oogD1 TYR 145 HD2 0.05 -0.03 -0.11 -0.04 7.15 7.01 2oogD1 TYR 145 HE2 0.00 0.17 -0.01 -0.04 6.85 6.97 2oogD1 LYS 146 H 0.10 0.40 -0.26 -0.55 8.42 8.10 2oogD1 LYS 146 HA 0.09 -0.17 0.46 -0.75 4.32 3.95 2oogD1 LYS 146 HB2 0.05 0.19 0.13 -0.04 1.87 2.20 2oogD1 LYS 146 HB3 0.05 -0.05 0.05 -0.04 1.79 1.81 2oogD1 LYS 146 HG2 0.07 -0.11 0.04 -0.04 1.46 1.42 2oogD1 LYS 146 HG3 0.05 0.10 0.17 -0.04 1.46 1.74 2oogD1 LYS 146 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 2oogD1 LYS 146 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 2oogD1 LYS 146 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2oogD1 LYS 146 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2oogD1 ASN 147 H 0.07 -0.04 0.23 -0.55 8.53 8.25 2oogD1 ASN 147 HA 0.05 -0.05 0.45 -0.75 4.76 4.45 2oogD1 ASN 147 HB2 0.04 0.13 0.02 -0.04 2.88 3.03 2oogD1 ASN 147 HB3 0.03 0.05 0.24 -0.04 2.79 3.07 2oogD1 ASN 147 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2oogD1 ASN 147 HD22 0.04 -0.01 -0.14 -0.04 7.74 7.59 2oogD1 ALA 148 H 0.07 0.27 -0.29 -0.55 8.40 7.90 2oogD1 ALA 148 HA 0.02 0.11 0.66 -0.75 4.34 4.38 2oogD1 ALA 148 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 2oogD1 LYS 149 H -0.07 0.07 0.16 -0.55 8.42 8.03 2oogD1 LYS 149 HA -0.04 0.00 0.73 -0.75 4.32 4.25 2oogD1 LYS 149 HB2 -0.17 -0.12 0.00 -0.04 1.87 1.55 2oogD1 LYS 149 HB3 -0.10 0.00 0.03 -0.04 1.79 1.68 2oogD1 LYS 149 HG2 -0.02 0.04 -0.13 -0.04 1.46 1.31 2oogD1 LYS 149 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 2oogD1 LYS 149 HD2 -0.03 -0.02 0.09 -0.04 1.69 1.68 2oogD1 LYS 149 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2oogD1 LYS 149 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2oogD1 LYS 149 HE3 0.00 -0.11 0.03 -0.04 2.99 2.88 2oogD1 VAL 150 H -0.08 0.21 0.12 -0.55 8.24 7.94 2oogD1 VAL 150 HA -0.08 0.29 0.74 -0.75 4.13 4.33 2oogD1 VAL 150 HB -0.10 -0.07 0.02 -0.04 2.12 1.93 2oogD1 VAL 150 HG13 -0.08 0.04 -0.09 -0.04 0.97 0.80 2oogD1 VAL 150 HG23 -0.10 0.01 0.03 -0.04 0.95 0.84 2oogD1 PRO 151 HA -0.22 0.07 0.66 -0.51 4.44 4.44 2oogD1 PRO 151 HB2 0.11 0.05 -0.11 -0.04 2.28 2.29 2oogD1 PRO 151 HB3 -0.52 -0.02 0.00 -0.04 2.02 1.44 2oogD1 PRO 151 HG2 0.20 -0.06 0.00 -0.04 2.03 2.13 2oogD1 PRO 151 HG3 0.09 -0.09 -0.18 -0.04 2.03 1.81 2oogD1 PRO 151 HD2 -0.02 0.22 0.37 -0.04 3.68 4.21 2oogD1 PRO 151 HD3 -0.09 0.38 0.50 -0.04 3.65 4.40 2oogD1 THR 152 H -0.04 0.13 0.15 -0.55 8.28 7.97 2oogD1 THR 152 HA -0.02 0.21 0.94 -0.75 4.39 4.78 2oogD1 THR 152 HB 0.02 0.13 0.17 -0.04 4.32 4.61 2oogD1 THR 152 HG23 -0.07 0.03 0.02 -0.04 1.22 1.16 2oogD1 LEU 153 H -0.01 0.50 0.02 -0.55 8.37 8.35 2oogD1 LEU 153 HA -0.02 0.08 0.38 -0.75 4.35 4.04 2oogD1 LEU 153 HB2 -0.03 0.03 -0.08 -0.04 1.64 1.52 2oogD1 LEU 153 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2oogD1 LEU 153 HG -0.09 0.01 -0.27 -0.04 1.64 1.24 2oogD1 LEU 153 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 2oogD1 LEU 153 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 2oogD1 ASP 154 H 0.02 0.11 -0.20 -0.55 8.40 7.77 2oogD1 ASP 154 HA -0.06 0.13 0.30 -0.75 4.63 4.25 2oogD1 ASP 154 HB2 0.08 0.01 0.08 -0.04 2.71 2.84 2oogD1 ASP 154 HB3 0.07 -0.06 0.05 -0.04 2.70 2.71 2oogD1 GLU 155 H 0.05 0.01 -0.22 -0.55 8.60 7.90 2oogD1 GLU 155 HA 0.08 0.11 0.44 -0.75 4.29 4.17 2oogD1 GLU 155 HB2 0.14 0.02 0.15 -0.04 2.09 2.36 2oogD1 GLU 155 HB3 0.51 0.04 -0.05 -0.04 1.99 2.45 2oogD1 GLU 155 HG2 0.14 0.08 0.04 -0.04 2.34 2.57 2oogD1 GLU 155 HG3 0.07 -0.05 0.04 -0.04 2.34 2.36 2oogD1 ILE 156 H 0.12 0.43 -0.23 -0.55 8.25 8.02 2oogD1 ILE 156 HA 0.28 0.02 0.46 -0.75 4.18 4.19 2oogD1 ILE 156 HB 0.01 0.12 0.09 -0.04 1.89 2.06 2oogD1 ILE 156 HG12 0.43 -0.05 -0.10 -0.04 1.49 1.73 2oogD1 ILE 156 HG13 0.26 0.09 -0.11 -0.04 1.21 1.41 2oogD1 ILE 156 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 2oogD1 ILE 156 HD13 0.10 -0.02 -0.20 -0.04 0.88 0.72 2oogD1 LEU 157 H -0.21 0.55 -0.10 -0.55 8.37 8.06 2oogD1 LEU 157 HA -0.26 0.06 0.20 -0.75 4.35 3.60 2oogD1 LEU 157 HB2 -0.96 0.02 0.03 -0.04 1.64 0.70 2oogD1 LEU 157 HB3 -0.56 0.07 -0.03 -0.04 1.64 1.08 2oogD1 LEU 157 HG -0.35 0.09 -0.02 -0.04 1.64 1.32 2oogD1 LEU 157 HD13 -0.22 -0.02 -0.22 -0.04 0.93 0.43 2oogD1 LEU 157 HD23 -0.95 0.01 -0.12 -0.04 0.89 -0.22 2oogD1 GLU 158 H -0.24 0.36 -0.29 -0.55 8.60 7.88 2oogD1 GLU 158 HA 0.02 0.07 0.50 -0.75 4.29 4.13 2oogD1 GLU 158 HB2 0.10 -0.01 0.08 -0.04 2.09 2.21 2oogD1 GLU 158 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 2oogD1 GLU 158 HG2 0.00 -0.06 -0.07 -0.04 2.34 2.17 2oogD1 GLU 158 HG3 -0.01 0.05 -0.12 -0.04 2.34 2.21 2oogD1 ARG 159 H -0.19 0.33 -0.26 -0.55 8.46 7.79 2oogD1 ARG 159 HA -0.33 0.01 0.26 -0.75 4.34 3.54 2oogD1 ARG 159 HB2 -0.62 0.06 0.15 -0.04 1.90 1.45 2oogD1 ARG 159 HB3 -1.10 0.01 0.16 -0.04 1.80 0.82 2oogD1 ARG 159 HG2 -1.19 0.02 -0.10 -0.04 1.67 0.37 2oogD1 ARG 159 HG3 -0.61 -0.01 0.06 -0.04 1.67 1.07 2oogD1 ARG 159 HD2 -1.69 -0.03 0.00 -0.04 3.22 1.46 2oogD1 ARG 159 HD3 -1.51 -0.06 -0.00 -0.04 3.22 1.60 2oogD1 TYR 160 H -0.10 0.31 -0.10 -0.55 8.29 7.84 2oogD1 TYR 160 HA -0.08 0.12 0.62 -0.75 4.56 4.46 2oogD1 TYR 160 HB2 -0.03 0.04 0.01 -0.04 3.06 3.03 2oogD1 TYR 160 HB3 -0.47 -0.01 0.02 -0.04 2.98 2.48 2oogD1 TYR 160 HD2 -0.09 0.12 -0.03 -0.04 7.15 7.11 2oogD1 TYR 160 HE2 0.05 -0.07 -0.07 -0.04 6.85 6.72 2oogD1 GLY 161 H 0.16 0.18 -0.01 -0.55 8.43 8.20 2oogD1 GLY 161 HA2 0.09 0.17 0.31 -0.51 4.01 4.07 2oogD1 GLY 161 HA3 0.09 0.07 0.18 -0.51 4.01 3.84 2oogD1 PRO 162 HA 0.16 0.15 0.36 -0.51 4.44 4.60 2oogD1 PRO 162 HB2 0.03 0.01 0.07 -0.04 2.28 2.35 2oogD1 PRO 162 HB3 0.13 0.20 0.12 -0.04 2.02 2.42 2oogD1 PRO 162 HG2 0.04 0.00 0.05 -0.04 2.03 2.09 2oogD1 PRO 162 HG3 0.08 0.00 0.08 -0.04 2.03 2.15 2oogD1 PRO 162 HD2 0.08 0.08 0.20 -0.04 3.68 3.99 2oogD1 PRO 162 HD3 0.10 0.12 0.22 -0.04 3.65 4.05 2oogD1 ASN 163 H 0.11 0.06 -0.15 -0.55 8.53 8.01 2oogD1 ASN 163 HA 0.21 0.19 0.83 -0.75 4.76 5.24 2oogD1 ASN 163 HB2 0.10 0.01 0.04 -0.04 2.88 2.99 2oogD1 ASN 163 HB3 0.12 0.01 0.09 -0.04 2.79 2.97 2oogD1 ASN 163 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.98 2oogD1 ASN 163 HD22 0.05 0.01 0.01 -0.04 7.74 7.78 2oogD1 ALA 164 H 0.13 0.15 -0.30 -0.55 8.40 7.83 2oogD1 ALA 164 HA -0.01 0.09 0.59 -0.75 4.34 4.26 2oogD1 ALA 164 HB3 -0.37 0.01 -0.05 -0.04 1.41 0.97 2oogD1 ASN 165 H -0.36 0.15 0.19 -0.55 8.53 7.96 2oogD1 ASN 165 HA -0.12 0.36 1.03 -0.75 4.76 5.27 2oogD1 ASN 165 HB2 -0.87 0.09 0.14 -0.04 2.88 2.21 2oogD1 ASN 165 HB3 -0.68 0.08 0.03 -0.04 2.79 2.18 2oogD1 ASN 165 HD21 -0.39 0.01 -0.03 -0.04 7.03 6.57 2oogD1 ASN 165 HD22 -0.62 0.03 0.02 -0.04 7.74 7.13 2oogD1 TYR 166 H 0.25 0.64 0.14 -0.55 8.29 8.77 2oogD1 TYR 166 HA 0.12 0.14 0.92 -0.75 4.56 4.99 2oogD1 TYR 166 HB2 0.07 0.07 0.11 -0.04 3.06 3.27 2oogD1 TYR 166 HB3 0.04 -0.11 -0.07 -0.04 2.98 2.80 2oogD1 TYR 166 HD2 -0.01 0.11 -0.10 -0.04 7.15 7.10 2oogD1 TYR 166 HE2 -0.01 0.11 -0.17 -0.04 6.85 6.74 2oogD1 TYR 167 H 0.33 0.62 0.19 -0.55 8.29 8.87 2oogD1 TYR 167 HA 0.08 0.32 0.94 -0.75 4.56 5.14 2oogD1 TYR 167 HB2 -0.03 -0.02 -0.18 -0.04 3.06 2.79 2oogD1 TYR 167 HB3 0.08 -0.17 0.06 -0.04 2.98 2.90 2oogD1 TYR 167 HD2 -0.63 -0.01 -0.28 -0.04 7.15 6.18 2oogD1 TYR 167 HE2 -0.18 -0.01 -0.26 -0.04 6.85 6.37 2oogD1 ILE 168 H 0.11 0.76 0.32 -0.55 8.25 8.90 2oogD1 ILE 168 HA 0.14 0.17 0.74 -0.75 4.18 4.48 2oogD1 ILE 168 HB 0.06 0.02 0.05 -0.04 1.89 1.99 2oogD1 ILE 168 HG12 0.08 -0.03 -0.19 -0.04 1.49 1.30 2oogD1 ILE 168 HG13 0.16 -0.05 -0.38 -0.04 1.21 0.90 2oogD1 ILE 168 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2oogD1 ILE 168 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 2oogD1 GLU 169 H 0.10 0.61 0.42 -0.55 8.60 9.18 2oogD1 GLU 169 HA 0.09 0.32 1.02 -0.75 4.29 4.97 2oogD1 GLU 169 HB2 0.11 -0.01 0.04 -0.04 2.09 2.19 2oogD1 GLU 169 HB3 0.08 -0.13 0.26 -0.04 1.99 2.15 2oogD1 GLU 169 HG2 0.09 0.10 -0.09 -0.04 2.34 2.39 2oogD1 GLU 169 HG3 0.06 0.02 -0.09 -0.04 2.34 2.30 2oogD1 THR 170 H 0.06 0.64 0.41 -0.55 8.28 8.84 2oogD1 THR 170 HA 0.05 0.17 0.95 -0.75 4.39 4.81 2oogD1 THR 170 HB 0.05 -0.04 0.11 -0.04 4.32 4.40 2oogD1 THR 170 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 2oogD1 LYS 171 H 0.09 0.13 0.15 -0.55 8.42 8.24 2oogD1 LYS 171 HA 0.08 0.11 0.83 -0.75 4.32 4.58 2oogD1 LYS 171 HB2 0.15 -0.01 0.08 -0.04 1.87 2.05 2oogD1 LYS 171 HB3 0.04 -0.01 0.15 -0.04 1.79 1.92 2oogD1 LYS 171 HG2 0.12 0.04 -0.12 -0.04 1.46 1.45 2oogD1 LYS 171 HG3 0.27 0.05 0.02 -0.04 1.46 1.75 2oogD1 LYS 171 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.66 2oogD1 LYS 171 HD3 0.04 -0.04 0.06 -0.04 1.68 1.69 2oogD1 LYS 171 HE2 0.07 0.17 -0.01 -0.04 2.99 3.18 2oogD1 LYS 171 HE3 0.02 -0.06 0.01 -0.04 2.99 2.93 2oogD1 SER 172 H 0.04 0.12 0.15 -0.55 8.46 8.23 2oogD1 SER 172 HA 0.02 0.03 0.60 -0.75 4.49 4.39 2oogD1 SER 172 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 2oogD1 SER 172 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.84 2oogD1 PRO 173 HA 0.03 0.10 0.16 -0.51 4.44 4.22 2oogD1 PRO 173 HB2 0.00 0.09 -0.03 -0.04 2.28 2.30 2oogD1 PRO 173 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2oogD1 PRO 173 HG2 -0.01 0.11 -0.11 -0.04 2.03 1.97 2oogD1 PRO 173 HG3 0.00 0.05 -0.03 -0.04 2.03 2.02 2oogD1 PRO 173 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 2oogD1 PRO 173 HD3 0.01 -0.04 0.25 -0.04 3.65 3.83 2oogD1 ASP 174 H -0.01 -0.00 -0.55 -0.55 8.40 7.28 2oogD1 ASP 174 HA -0.01 0.22 0.72 -0.75 4.63 4.80 2oogD1 ASP 174 HB2 -0.03 0.07 0.06 -0.04 2.71 2.78 2oogD1 ASP 174 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 2oogD1 VAL 175 H -0.05 0.30 -0.15 -0.55 8.24 7.78 2oogD1 VAL 175 HA -0.17 0.21 0.86 -0.75 4.13 4.27 2oogD1 VAL 175 HB -0.21 0.02 0.09 -0.04 2.12 1.98 2oogD1 VAL 175 HG13 -0.08 0.04 0.05 -0.04 0.97 0.94 2oogD1 VAL 175 HG23 -0.53 -0.01 -0.08 -0.04 0.95 0.28 2oogD1 TYR 176 H 0.02 0.11 -0.15 -0.55 8.29 7.72 2oogD1 TYR 176 HA -0.01 0.31 0.63 -0.75 4.56 4.74 2oogD1 TYR 176 HB2 -0.01 -0.12 0.10 -0.04 3.06 2.99 2oogD1 TYR 176 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.96 2oogD1 TYR 176 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.11 2oogD1 TYR 176 HE2 -0.01 0.08 0.04 -0.04 6.85 6.91 2oogD1 PRO 177 HA 0.03 0.07 0.59 -0.51 4.44 4.63 2oogD1 PRO 177 HB2 0.02 0.02 0.07 -0.04 2.28 2.36 2oogD1 PRO 177 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2oogD1 PRO 177 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 2oogD1 PRO 177 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2oogD1 PRO 177 HD2 0.04 0.12 0.02 -0.04 3.68 3.82 2oogD1 PRO 177 HD3 -0.01 0.20 -0.61 -0.04 3.65 3.20 2oogD1 GLY 178 H 0.02 0.09 0.24 -0.55 8.43 8.24 2oogD1 GLY 178 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2oogD1 GLY 178 HA3 0.01 0.27 0.76 -0.51 4.01 4.54 2oogD1 MET 179 H 0.04 0.31 0.10 -0.55 8.47 8.38 2oogD1 MET 179 HA -0.00 0.12 0.18 -0.75 4.52 4.06 2oogD1 MET 179 HB2 0.07 0.11 0.05 -0.04 2.15 2.33 2oogD1 MET 179 HB3 0.06 -0.03 0.19 -0.04 2.03 2.22 2oogD1 MET 179 HG2 0.02 -0.02 -0.23 -0.04 2.63 2.36 2oogD1 MET 179 HG3 -0.03 0.00 -0.05 -0.04 2.56 2.44 2oogD1 MET 179 HE3 -0.25 0.03 -0.21 -0.04 2.10 1.63 2oogD1 GLU 180 H 0.02 0.11 0.05 -0.55 8.60 8.23 2oogD1 GLU 180 HA 0.01 0.09 0.41 -0.75 4.29 4.04 2oogD1 GLU 180 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 2oogD1 GLU 180 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 2oogD1 GLU 180 HG2 0.01 0.19 0.09 -0.04 2.34 2.59 2oogD1 GLU 180 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 2oogD1 GLU 181 H 0.00 0.05 -0.39 -0.55 8.60 7.72 2oogD1 GLU 181 HA -0.00 0.10 0.47 -0.75 4.29 4.10 2oogD1 GLU 181 HB2 -0.00 0.08 0.06 -0.04 2.09 2.19 2oogD1 GLU 181 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 2oogD1 GLU 181 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.36 2oogD1 GLU 181 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 2oogD1 GLN 182 H -0.01 0.57 -0.02 -0.55 8.47 8.46 2oogD1 GLN 182 HA -0.02 0.05 0.54 -0.75 4.36 4.17 2oogD1 GLN 182 HB2 -0.02 0.09 0.16 -0.04 2.15 2.34 2oogD1 GLN 182 HB3 -0.03 -0.10 0.02 -0.04 2.02 1.87 2oogD1 GLN 182 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.34 2oogD1 GLN 182 HG3 -0.02 0.15 0.08 -0.04 2.39 2.56 2oogD1 GLN 182 HE21 -0.07 0.45 0.13 -0.04 6.97 7.43 2oogD1 GLN 182 HE22 -0.07 -0.10 0.04 -0.04 7.69 7.52 2oogD1 LEU 183 H -0.01 0.52 -0.22 -0.55 8.37 8.11 2oogD1 LEU 183 HA -0.02 -0.01 0.44 -0.75 4.35 4.01 2oogD1 LEU 183 HB2 -0.01 -0.02 0.01 -0.04 1.64 1.58 2oogD1 LEU 183 HB3 0.00 0.06 0.16 -0.04 1.64 1.83 2oogD1 LEU 183 HG 0.00 0.05 -0.32 -0.04 1.64 1.34 2oogD1 LEU 183 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 2oogD1 LEU 183 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 2oogD1 LEU 184 H -0.00 0.64 0.07 -0.55 8.37 8.53 2oogD1 LEU 184 HA 0.00 0.03 0.43 -0.75 4.35 4.06 2oogD1 LEU 184 HB2 -0.00 0.06 0.15 -0.04 1.64 1.80 2oogD1 LEU 184 HB3 -0.00 0.00 0.00 -0.04 1.64 1.60 2oogD1 LEU 184 HG 0.01 0.04 0.11 -0.04 1.64 1.75 2oogD1 LEU 184 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2oogD1 LEU 184 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2oogD1 ALA 185 H -0.01 0.38 -0.53 -0.55 8.40 7.69 2oogD1 ALA 185 HA -0.02 0.05 0.38 -0.75 4.34 3.99 2oogD1 ALA 185 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2oogD1 SER 186 H -0.01 0.42 -0.21 -0.55 8.46 8.12 2oogD1 SER 186 HA 0.03 0.00 0.62 -0.75 4.49 4.38 2oogD1 SER 186 HB2 0.04 0.00 -0.07 -0.04 3.95 3.88 2oogD1 SER 186 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 2oogD1 LEU 187 H -0.01 0.61 -0.04 -0.55 8.37 8.39 2oogD1 LEU 187 HA -0.01 0.09 0.39 -0.75 4.35 4.06 2oogD1 LEU 187 HB2 -0.00 0.12 0.04 -0.04 1.64 1.76 2oogD1 LEU 187 HB3 0.01 0.02 -0.20 -0.04 1.64 1.42 2oogD1 LEU 187 HG -0.03 0.05 -0.06 -0.04 1.64 1.57 2oogD1 LEU 187 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 2oogD1 LEU 187 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 2oogD1 LYS 188 H -0.02 0.59 -0.20 -0.55 8.42 8.24 2oogD1 LYS 188 HA -0.03 -0.12 0.48 -0.75 4.32 3.90 2oogD1 LYS 188 HB2 -0.02 0.12 0.10 -0.04 1.87 2.03 2oogD1 LYS 188 HB3 -0.04 0.10 0.10 -0.04 1.79 1.90 2oogD1 LYS 188 HG2 -0.04 -0.00 -0.10 -0.04 1.46 1.28 2oogD1 LYS 188 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 2oogD1 LYS 188 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2oogD1 LYS 188 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 2oogD1 LYS 188 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2oogD1 LYS 188 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2oogD1 LYS 189 H -0.09 0.40 -0.25 -0.55 8.42 7.93 2oogD1 LYS 189 HA -0.25 0.02 0.39 -0.75 4.32 3.72 2oogD1 LYS 189 HB2 -0.14 0.05 0.18 -0.04 1.87 1.92 2oogD1 LYS 189 HB3 -0.17 0.09 0.19 -0.04 1.79 1.86 2oogD1 LYS 189 HG2 -0.52 0.04 -0.10 -0.04 1.46 0.83 2oogD1 LYS 189 HG3 -0.21 -0.03 0.06 -0.04 1.46 1.23 2oogD1 LYS 189 HD2 -0.10 -0.04 0.01 -0.04 1.69 1.52 2oogD1 LYS 189 HD3 -0.21 -0.02 -0.01 -0.04 1.68 1.41 2oogD1 LYS 189 HE2 -0.31 0.03 -0.05 -0.04 2.99 2.62 2oogD1 LYS 189 HE3 -0.15 0.01 -0.01 -0.04 2.99 2.80 2oogD1 HIS 190 H -0.07 0.31 -0.42 -0.55 8.41 7.69 2oogD1 HIS 190 HA -0.21 0.16 0.72 -0.75 4.63 4.55 2oogD1 HIS 190 HB2 -0.11 0.00 0.01 -0.04 3.26 3.13 2oogD1 HIS 190 HB3 -0.05 0.05 0.06 -0.04 3.20 3.21 2oogD1 HIS 190 HD2 -0.09 0.15 -0.04 -0.04 6.97 6.96 2oogD1 HIS 190 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 2oogD1 HIS 191 H -0.25 0.34 -0.41 -0.55 8.41 7.54 2oogD1 HIS 191 HA -0.00 -0.02 0.33 -0.75 4.63 4.18 2oogD1 HIS 191 HB2 0.01 0.17 -0.07 -0.04 3.26 3.33 2oogD1 HIS 191 HB3 -0.01 -0.08 0.16 -0.04 3.20 3.22 2oogD1 HIS 191 HD2 0.01 0.03 -0.13 -0.04 6.97 6.82 2oogD1 HIS 191 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.64 2oogD1 LEU 192 H 0.02 0.54 0.03 -0.55 8.37 8.41 2oogD1 LEU 192 HA 0.03 0.25 0.67 -0.75 4.35 4.55 2oogD1 LEU 192 HB2 0.02 -0.03 -0.05 -0.04 1.64 1.54 2oogD1 LEU 192 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 2oogD1 LEU 192 HG 0.08 0.13 -0.24 -0.04 1.64 1.57 2oogD1 LEU 192 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2oogD1 LEU 192 HD23 0.20 0.04 0.00 -0.04 0.89 1.09 2oogD1 LEU 193 H 0.03 0.01 -0.12 -0.55 8.37 7.75 2oogD1 LEU 193 HA 0.05 0.25 0.73 -0.75 4.35 4.62 2oogD1 LEU 193 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.53 2oogD1 LEU 193 HB3 0.04 0.01 -0.01 -0.04 1.64 1.63 2oogD1 LEU 193 HG 0.01 -0.13 -0.37 -0.04 1.64 1.11 2oogD1 LEU 193 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 2oogD1 LEU 193 HD23 0.04 0.04 -0.14 -0.04 0.89 0.78 2oogD1 ASN 194 H 0.04 0.02 -0.20 -0.55 8.53 7.85 2oogD1 ASN 194 HA 0.02 0.02 0.55 -0.75 4.76 4.60 2oogD1 ASN 194 HB2 0.04 0.03 0.09 -0.04 2.88 2.99 2oogD1 ASN 194 HB3 0.02 0.23 0.04 -0.04 2.79 3.03 2oogD1 ASN 194 HD21 -0.01 0.02 -0.01 -0.04 7.03 7.00 2oogD1 ASN 194 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 2oogD1 ASN 195 H -0.00 0.12 0.17 -0.55 8.53 8.27 2oogD1 ASN 195 HA -0.00 0.16 -0.02 -0.75 4.76 4.14 2oogD1 ASN 195 HB2 -0.05 -0.04 0.16 -0.04 2.88 2.92 2oogD1 ASN 195 HB3 -0.08 0.04 -0.01 -0.04 2.79 2.71 2oogD1 ASN 195 HD21 -0.47 0.02 0.02 -0.04 7.03 6.56 2oogD1 ASN 195 HD22 -0.15 -0.01 0.08 -0.04 7.74 7.62 2oogD1 ASN 196 H -0.01 0.02 -0.20 -0.55 8.53 7.79 2oogD1 ASN 196 HA 0.00 0.13 0.71 -0.75 4.76 4.84 2oogD1 ASN 196 HB2 -0.01 -0.08 0.06 -0.04 2.88 2.80 2oogD1 ASN 196 HB3 -0.01 0.10 -0.08 -0.04 2.79 2.75 2oogD1 ASN 196 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 2oogD1 ASN 196 HD22 -0.01 -0.08 -0.01 -0.04 7.74 7.59 2oogD1 LYS 197 H -0.02 0.29 -0.16 -0.55 8.42 7.98 2oogD1 LYS 197 HA -0.08 0.11 0.47 -0.75 4.32 4.07 2oogD1 LYS 197 HB2 -0.01 0.12 -0.05 -0.04 1.87 1.88 2oogD1 LYS 197 HB3 -0.12 0.03 0.07 -0.04 1.79 1.74 2oogD1 LYS 197 HG2 -0.09 -0.21 0.03 -0.04 1.46 1.14 2oogD1 LYS 197 HG3 -0.07 0.22 0.19 -0.04 1.46 1.75 2oogD1 LYS 197 HD2 -0.59 0.27 0.13 -0.04 1.69 1.46 2oogD1 LYS 197 HD3 -0.54 -0.07 0.01 -0.04 1.68 1.04 2oogD1 LYS 197 HE2 -0.11 -0.15 -0.00 -0.04 2.99 2.69 2oogD1 LYS 197 HE3 -0.09 0.06 0.05 -0.04 2.99 2.97 2oogD1 LEU 198 H 0.04 0.15 -0.42 -0.55 8.37 7.59 2oogD1 LEU 198 HA 0.10 0.06 0.38 -0.75 4.35 4.14 2oogD1 LEU 198 HB2 0.05 -0.00 0.01 -0.04 1.64 1.66 2oogD1 LEU 198 HB3 0.08 0.17 0.01 -0.04 1.64 1.86 2oogD1 LEU 198 HG 0.06 0.04 -0.24 -0.04 1.64 1.45 2oogD1 LEU 198 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.75 2oogD1 LEU 198 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.88 2oogD1 LYS 199 H 0.04 0.32 -0.07 -0.55 8.42 8.16 2oogD1 LYS 199 HA 0.06 0.16 0.71 -0.75 4.32 4.49 2oogD1 LYS 199 HB2 0.03 -0.01 0.16 -0.04 1.87 2.02 2oogD1 LYS 199 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 2oogD1 LYS 199 HG2 0.02 0.12 0.21 -0.04 1.46 1.77 2oogD1 LYS 199 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 2oogD1 LYS 199 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2oogD1 LYS 199 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 2oogD1 LYS 199 HE2 -0.01 -0.07 -0.07 -0.04 2.99 2.80 2oogD1 LYS 199 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2oogD1 ASN 200 H 0.11 0.14 -0.51 -0.55 8.53 7.73 2oogD1 ASN 200 HA 0.07 0.41 0.82 -0.75 4.76 5.30 2oogD1 ASN 200 HB2 0.19 0.08 0.08 -0.04 2.88 3.19 2oogD1 ASN 200 HB3 0.10 -0.01 0.16 -0.04 2.79 3.00 2oogD1 ASN 200 HD21 0.04 -0.12 -0.01 -0.04 7.03 6.90 2oogD1 ASN 200 HD22 0.07 0.28 0.08 -0.04 7.74 8.12 2oogD1 GLY 201 H 0.11 0.30 -0.36 -0.55 8.43 7.93 2oogD1 GLY 201 HA2 0.12 0.06 0.18 -0.51 4.01 3.86 2oogD1 GLY 201 HA3 0.09 -0.09 -0.14 -0.51 4.01 3.35 2oogD1 HIS 202 H 0.26 0.39 -0.21 -0.55 8.41 8.30 2oogD1 HIS 202 HA 0.00 0.02 0.59 -0.75 4.63 4.48 2oogD1 HIS 202 HB2 0.08 0.05 0.07 -0.04 3.26 3.42 2oogD1 HIS 202 HB3 0.12 0.02 0.13 -0.04 3.20 3.42 2oogD1 HIS 202 HD2 0.03 -0.00 -0.06 -0.04 6.97 6.89 2oogD1 HIS 202 HE1 0.01 -0.03 0.10 -0.04 7.75 7.79 2oogD1 VAL 203 H 0.17 0.19 -0.32 -0.55 8.24 7.73 2oogD1 VAL 203 HA 0.19 0.17 0.91 -0.75 4.13 4.64 2oogD1 VAL 203 HB 0.10 0.01 0.06 -0.04 2.12 2.25 2oogD1 VAL 203 HG13 0.06 -0.04 -0.21 -0.04 0.97 0.73 2oogD1 VAL 203 HG23 0.13 -0.00 -0.22 -0.04 0.95 0.81 2oogD1 MET 204 H 0.01 0.68 0.27 -0.55 8.47 8.88 2oogD1 MET 204 HA -0.13 0.33 0.76 -0.75 4.52 4.73 2oogD1 MET 204 HB2 -1.24 -0.11 0.06 -0.04 2.15 0.82 2oogD1 MET 204 HB3 -0.81 -0.05 -0.13 -0.04 2.03 0.99 2oogD1 MET 204 HG2 -0.05 0.09 -0.40 -0.04 2.63 2.23 2oogD1 MET 204 HG3 -0.66 -0.09 -0.17 -0.04 2.56 1.60 2oogD1 MET 204 HE3 -0.04 -0.03 -0.18 -0.04 2.10 1.81 2oogD1 ILE 205 H -0.05 0.70 0.21 -0.55 8.25 8.56 2oogD1 ILE 205 HA 0.02 0.21 1.09 -0.75 4.18 4.75 2oogD1 ILE 205 HB 0.03 0.07 0.09 -0.04 1.89 2.05 2oogD1 ILE 205 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.34 2oogD1 ILE 205 HG13 0.02 0.07 -0.24 -0.04 1.21 1.02 2oogD1 ILE 205 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 2oogD1 ILE 205 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2oogD1 GLN 206 H 0.11 0.71 0.29 -0.55 8.47 9.02 2oogD1 GLN 206 HA 0.08 0.30 1.01 -0.75 4.36 5.01 2oogD1 GLN 206 HB2 0.07 -0.08 -0.10 -0.04 2.15 2.01 2oogD1 GLN 206 HB3 0.35 0.03 -0.15 -0.04 2.02 2.20 2oogD1 GLN 206 HG2 0.43 0.04 -0.35 -0.04 2.40 2.48 2oogD1 GLN 206 HG3 0.18 -0.06 -0.29 -0.04 2.39 2.18 2oogD1 GLN 206 HE21 0.23 -0.09 -0.19 -0.04 6.97 6.88 2oogD1 GLN 206 HE22 0.28 0.12 -0.35 -0.04 7.69 7.70 2oogD1 SER 207 H 0.00 0.65 0.35 -0.55 8.46 8.91 2oogD1 SER 207 HA 0.04 0.08 0.38 -0.75 4.49 4.23 2oogD1 SER 207 HB2 0.06 0.12 0.02 -0.04 3.95 4.11 2oogD1 SER 207 HB3 0.06 0.10 -0.03 -0.04 3.93 4.02 2oogD1 PHE 208 H 0.22 0.19 0.15 -0.55 8.34 8.35 2oogD1 PHE 208 HA 0.05 0.36 0.76 -0.75 4.62 5.03 2oogD1 PHE 208 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 2oogD1 PHE 208 HB3 0.03 0.00 0.06 -0.04 3.06 3.11 2oogD1 PHE 208 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 2oogD1 PHE 208 HE2 -0.03 0.01 -0.36 -0.04 7.38 6.95 2oogD1 PHE 208 HZ -0.26 0.01 -0.12 -0.04 7.32 6.90 2oogD1 SER 209 H 0.13 0.08 -0.22 -0.55 8.46 7.89 2oogD1 SER 209 HA 0.09 0.17 0.68 -0.75 4.49 4.68 2oogD1 SER 209 HB2 0.07 0.02 0.06 -0.04 3.95 4.05 2oogD1 SER 209 HB3 0.07 0.09 -0.04 -0.04 3.93 4.01 2oogD1 ASP 210 H 0.07 0.26 0.19 -0.55 8.40 8.37 2oogD1 ASP 210 HA 0.05 0.17 0.49 -0.75 4.63 4.58 2oogD1 ASP 210 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 2oogD1 ASP 210 HB3 -0.00 0.09 0.06 -0.04 2.70 2.80 2oogD1 GLU 211 H -0.01 0.05 -0.12 -0.55 8.60 7.97 2oogD1 GLU 211 HA -0.09 0.16 0.21 -0.75 4.29 3.82 2oogD1 GLU 211 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2oogD1 GLU 211 HB3 -0.02 0.01 0.00 -0.04 1.99 1.94 2oogD1 GLU 211 HG2 -0.02 0.02 0.01 -0.04 2.34 2.32 2oogD1 GLU 211 HG3 -0.03 0.05 0.02 -0.04 2.34 2.33 2oogD1 SER 212 H -0.00 0.00 -0.27 -0.55 8.46 7.64 2oogD1 SER 212 HA -0.00 0.02 0.48 -0.75 4.49 4.23 2oogD1 SER 212 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 2oogD1 SER 212 HB3 0.03 0.11 -0.05 -0.04 3.93 3.98 2oogD1 LEU 213 H -0.03 0.31 -0.29 -0.55 8.37 7.81 2oogD1 LEU 213 HA 0.02 0.07 0.38 -0.75 4.35 4.06 2oogD1 LEU 213 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 2oogD1 LEU 213 HB3 0.15 0.09 -0.09 -0.04 1.64 1.75 2oogD1 LEU 213 HG 0.06 0.02 -0.05 -0.04 1.64 1.62 2oogD1 LEU 213 HD13 0.14 0.02 -0.18 -0.04 0.93 0.86 2oogD1 LEU 213 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 2oogD1 LYS 214 H -0.34 0.68 0.03 -0.55 8.42 8.24 2oogD1 LYS 214 HA -0.26 0.10 0.42 -0.75 4.32 3.83 2oogD1 LYS 214 HB2 -0.23 -0.02 0.07 -0.04 1.87 1.66 2oogD1 LYS 214 HB3 -0.17 -0.01 -0.05 -0.04 1.79 1.52 2oogD1 LYS 214 HG2 -0.87 0.06 0.00 -0.04 1.46 0.61 2oogD1 LYS 214 HG3 -0.84 0.04 0.00 -0.04 1.46 0.61 2oogD1 LYS 214 HD2 -0.14 -0.00 -0.05 -0.04 1.69 1.45 2oogD1 LYS 214 HD3 -0.16 0.06 -0.05 -0.04 1.68 1.48 2oogD1 LYS 214 HE2 -0.18 -0.09 -0.22 -0.04 2.99 2.45 2oogD1 LYS 214 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.78 2oogD1 LYS 215 H -0.07 0.41 -0.32 -0.55 8.42 7.88 2oogD1 LYS 215 HA -0.03 0.03 0.47 -0.75 4.32 4.05 2oogD1 LYS 215 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.91 2oogD1 LYS 215 HB3 -0.02 0.15 0.19 -0.04 1.79 2.06 2oogD1 LYS 215 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2oogD1 LYS 215 HG3 -0.01 -0.00 -0.16 -0.04 1.46 1.25 2oogD1 LYS 215 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2oogD1 LYS 215 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2oogD1 LYS 215 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 2oogD1 LYS 215 HE3 0.00 -0.12 0.04 -0.04 2.99 2.87 2oogD1 ILE 216 H 0.00 0.42 -0.11 -0.55 8.25 8.01 2oogD1 ILE 216 HA 0.01 -0.07 0.39 -0.75 4.18 3.76 2oogD1 ILE 216 HB 0.05 0.16 0.16 -0.04 1.89 2.21 2oogD1 ILE 216 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 2oogD1 ILE 216 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 2oogD1 ILE 216 HG23 0.04 0.03 -0.08 -0.04 0.93 0.88 2oogD1 ILE 216 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2oogD1 HIS 217 H 0.11 0.54 -0.15 -0.55 8.41 8.36 2oogD1 HIS 217 HA -0.00 0.19 0.28 -0.75 4.63 4.34 2oogD1 HIS 217 HB2 0.04 0.05 0.08 -0.04 3.26 3.40 2oogD1 HIS 217 HB3 -0.01 0.01 0.04 -0.04 3.20 3.19 2oogD1 HIS 217 HD2 0.05 -0.07 -0.00 -0.04 6.97 6.90 2oogD1 HIS 217 HE1 0.03 0.09 0.08 -0.04 7.75 7.90 2oogD1 ARG 218 H 0.02 0.34 -0.33 -0.55 8.46 7.93 2oogD1 ARG 218 HA -0.07 0.09 0.58 -0.75 4.34 4.18 2oogD1 ARG 218 HB2 -0.02 0.10 0.17 -0.04 1.90 2.10 2oogD1 ARG 218 HB3 -0.03 -0.07 0.02 -0.04 1.80 1.68 2oogD1 ARG 218 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2oogD1 ARG 218 HG3 -0.00 0.31 0.07 -0.04 1.67 2.00 2oogD1 ARG 218 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2oogD1 ARG 218 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2oogD1 GLN 219 H -0.03 0.33 -0.12 -0.55 8.47 8.11 2oogD1 GLN 219 HA -0.04 0.00 0.38 -0.75 4.36 3.95 2oogD1 GLN 219 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 2oogD1 GLN 219 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 2oogD1 GLN 219 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 2oogD1 GLN 219 HG3 -0.01 0.41 0.09 -0.04 2.39 2.84 2oogD1 GLN 219 HE21 -0.01 -0.11 -0.04 -0.04 6.97 6.77 2oogD1 GLN 219 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.65 2oogD1 ASN 220 H -0.05 0.88 -0.07 -0.55 8.53 8.75 2oogD1 ASN 220 HA -0.13 0.06 0.56 -0.75 4.76 4.49 2oogD1 ASN 220 HB2 -0.02 -0.00 -0.14 -0.04 2.88 2.68 2oogD1 ASN 220 HB3 -0.00 -0.00 0.14 -0.04 2.79 2.89 2oogD1 ASN 220 HD21 0.06 0.05 -0.01 -0.04 7.03 7.09 2oogD1 ASN 220 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 2oogD1 LYS 221 H -0.33 0.15 0.05 -0.55 8.42 7.74 2oogD1 LYS 221 HA -0.44 0.18 0.46 -0.75 4.32 3.77 2oogD1 LYS 221 HB2 -0.38 0.03 0.15 -0.04 1.87 1.62 2oogD1 LYS 221 HB3 -0.39 0.12 0.14 -0.04 1.79 1.62 2oogD1 LYS 221 HG2 -0.58 -0.09 0.05 -0.04 1.46 0.80 2oogD1 LYS 221 HG3 -0.53 0.02 -0.22 -0.04 1.46 0.69 2oogD1 LYS 221 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.55 2oogD1 LYS 221 HD3 -0.18 0.02 0.03 -0.04 1.68 1.51 2oogD1 LYS 221 HE2 -0.18 -0.02 0.01 -0.04 2.99 2.76 2oogD1 LYS 221 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 2oogD1 HIS 222 H -0.16 -0.06 -0.43 -0.55 8.41 7.22 2oogD1 HIS 222 HA 0.03 0.20 0.60 -0.75 4.63 4.71 2oogD1 HIS 222 HB2 0.01 -0.03 -0.02 -0.04 3.26 3.19 2oogD1 HIS 222 HB3 0.02 0.02 0.05 -0.04 3.20 3.25 2oogD1 HIS 222 HD2 0.01 0.12 -0.14 -0.04 6.97 6.92 2oogD1 HIS 222 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.69 2oogD1 VAL 223 H 0.07 0.20 -0.24 -0.55 8.24 7.72 2oogD1 VAL 223 HA 0.09 0.14 0.53 -0.75 4.13 4.13 2oogD1 VAL 223 HB 0.07 0.04 0.03 -0.04 2.12 2.22 2oogD1 VAL 223 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 2oogD1 VAL 223 HG23 0.05 -0.04 -0.03 -0.04 0.95 0.89 2oogD1 PRO 224 HA 0.05 0.08 0.61 -0.51 4.44 4.66 2oogD1 PRO 224 HB2 -0.00 -0.07 0.14 -0.04 2.28 2.31 2oogD1 PRO 224 HB3 0.03 -0.00 0.13 -0.04 2.02 2.13 2oogD1 PRO 224 HG2 0.06 0.06 0.22 -0.04 2.03 2.34 2oogD1 PRO 224 HG3 0.07 0.10 0.15 -0.04 2.03 2.30 2oogD1 PRO 224 HD2 0.06 0.19 0.32 -0.04 3.68 4.20 2oogD1 PRO 224 HD3 0.08 0.21 0.40 -0.04 3.65 4.30 2oogD1 LEU 225 H 0.02 0.15 0.34 -0.55 8.37 8.33 2oogD1 LEU 225 HA 0.02 0.23 0.93 -0.75 4.35 4.78 2oogD1 LEU 225 HB2 0.04 0.14 0.19 -0.04 1.64 1.97 2oogD1 LEU 225 HB3 0.08 -0.13 -0.04 -0.04 1.64 1.51 2oogD1 LEU 225 HG 0.11 0.32 -0.05 -0.04 1.64 1.98 2oogD1 LEU 225 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 2oogD1 LEU 225 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.71 2oogD1 VAL 226 H 0.04 0.57 0.29 -0.55 8.24 8.59 2oogD1 VAL 226 HA 0.03 0.19 0.89 -0.75 4.13 4.50 2oogD1 VAL 226 HB 0.15 -0.07 -0.12 -0.04 2.12 2.04 2oogD1 VAL 226 HG13 0.22 -0.03 -0.50 -0.04 0.97 0.62 2oogD1 VAL 226 HG23 0.01 0.01 -0.37 -0.04 0.95 0.56 2oogD1 LYS 227 H -0.00 0.78 0.17 -0.55 8.42 8.81 2oogD1 LYS 227 HA 0.01 0.16 0.80 -0.75 4.32 4.54 2oogD1 LYS 227 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 2oogD1 LYS 227 HB3 -0.07 0.15 0.19 -0.04 1.79 2.02 2oogD1 LYS 227 HG2 -0.06 -0.03 -0.08 -0.04 1.46 1.26 2oogD1 LYS 227 HG3 -0.00 -0.02 -0.47 -0.04 1.46 0.92 2oogD1 LYS 227 HD2 0.07 0.07 -0.07 -0.04 1.69 1.71 2oogD1 LYS 227 HD3 0.10 -0.07 -0.07 -0.04 1.68 1.59 2oogD1 LYS 227 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.90 2oogD1 LYS 227 HE3 0.15 0.10 -0.04 -0.04 2.99 3.16 2oogD1 LEU 228 H -0.16 0.54 0.15 -0.55 8.37 8.35 2oogD1 LEU 228 HA -0.21 0.18 0.69 -0.75 4.35 4.25 2oogD1 LEU 228 HB2 -1.12 -0.14 -0.30 -0.04 1.64 0.04 2oogD1 LEU 228 HB3 -1.65 0.01 -0.09 -0.04 1.64 -0.13 2oogD1 LEU 228 HG -0.24 0.02 -0.17 -0.04 1.64 1.21 2oogD1 LEU 228 HD13 -0.42 -0.04 -0.16 -0.04 0.93 0.27 2oogD1 LEU 228 HD23 -0.27 0.02 -0.14 -0.04 0.89 0.45 2oogD1 VAL 229 H 0.04 0.72 0.21 -0.55 8.24 8.65 2oogD1 VAL 229 HA 0.24 0.16 0.89 -0.75 4.13 4.66 2oogD1 VAL 229 HB 0.07 -0.11 -0.00 -0.04 2.12 2.04 2oogD1 VAL 229 HG13 0.04 0.04 -0.16 -0.04 0.97 0.84 2oogD1 VAL 229 HG23 0.17 0.05 -0.28 -0.04 0.95 0.85 2oogD1 ASP 230 H 0.28 0.16 0.11 -0.55 8.40 8.40 2oogD1 ASP 230 HA 0.38 0.11 0.50 -0.75 4.63 4.86 2oogD1 ASP 230 HB2 0.10 0.02 0.11 -0.04 2.71 2.90 2oogD1 ASP 230 HB3 0.04 0.09 0.04 -0.04 2.70 2.83 2oogD1 LYS 231 H 0.08 0.18 0.18 -0.55 8.42 8.30 2oogD1 LYS 231 HA -0.05 -0.00 0.57 -0.75 4.32 4.09 2oogD1 LYS 231 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 2oogD1 LYS 231 HB3 -0.00 0.04 0.20 -0.04 1.79 1.99 2oogD1 LYS 231 HG2 -0.05 0.07 -0.18 -0.04 1.46 1.25 2oogD1 LYS 231 HG3 -0.09 -0.06 0.02 -0.04 1.46 1.28 2oogD1 LYS 231 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.55 2oogD1 LYS 231 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2oogD1 LYS 231 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 2oogD1 LYS 231 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.86 2oogD1 GLY 232 H -0.08 0.13 0.19 -0.55 8.43 8.13 2oogD1 GLY 232 HA2 -0.07 0.05 0.39 -0.51 4.01 3.88 2oogD1 GLY 232 HA3 -0.06 0.23 0.71 -0.51 4.01 4.39 2oogD1 GLU 233 H -0.08 0.35 -0.52 -0.55 8.60 7.81 2oogD1 GLU 233 HA -0.17 0.13 0.20 -0.75 4.29 3.70 2oogD1 GLU 233 HB2 -0.03 -0.01 -0.14 -0.04 2.09 1.86 2oogD1 GLU 233 HB3 -0.07 0.03 -0.04 -0.04 1.99 1.87 2oogD1 GLU 233 HG2 -0.16 0.01 0.08 -0.04 2.34 2.23 2oogD1 GLU 233 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2oogD1 LEU 234 H -0.19 0.05 -0.18 -0.55 8.37 7.51 2oogD1 LEU 234 HA -0.57 0.16 0.53 -0.75 4.35 3.71 2oogD1 LEU 234 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.53 2oogD1 LEU 234 HB3 -0.11 -0.04 0.05 -0.04 1.64 1.49 2oogD1 LEU 234 HG -0.03 0.04 -0.19 -0.04 1.64 1.42 2oogD1 LEU 234 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 2oogD1 LEU 234 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.72 2oogD1 GLN 235 H -0.16 0.09 -0.15 -0.55 8.47 7.71 2oogD1 GLN 235 HA -0.07 0.00 0.42 -0.75 4.36 3.96 2oogD1 GLN 235 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 2oogD1 GLN 235 HB3 -0.07 0.00 0.09 -0.04 2.02 2.00 2oogD1 GLN 235 HG2 -0.08 0.08 0.07 -0.04 2.40 2.44 2oogD1 GLN 235 HG3 -0.08 0.06 -0.30 -0.04 2.39 2.03 2oogD1 GLN 235 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2oogD1 GLN 235 HE22 -0.04 0.02 -0.12 -0.04 7.69 7.52 2oogD1 GLN 236 H -0.29 0.10 -0.68 -0.55 8.47 7.06 2oogD1 GLN 236 HA -0.06 0.09 0.36 -0.75 4.36 4.00 2oogD1 GLN 236 HB2 -0.21 0.01 0.08 -0.04 2.15 1.99 2oogD1 GLN 236 HB3 -0.07 -0.01 -0.02 -0.04 2.02 1.88 2oogD1 GLN 236 HG2 -0.03 -0.00 0.02 -0.04 2.40 2.34 2oogD1 GLN 236 HG3 -0.06 0.00 -0.05 -0.04 2.39 2.23 2oogD1 GLN 236 HE21 -0.04 -0.04 -0.08 -0.04 6.97 6.78 2oogD1 GLN 236 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 2oogD1 PHE 237 H -0.41 0.30 -0.23 -0.55 8.34 7.45 2oogD1 PHE 237 HA 0.02 0.22 1.18 -0.75 4.62 5.29 2oogD1 PHE 237 HB2 0.03 -0.12 0.08 -0.04 3.15 3.10 2oogD1 PHE 237 HB3 0.03 0.01 -0.02 -0.04 3.06 3.04 2oogD1 PHE 237 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 2oogD1 PHE 237 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.29 2oogD1 PHE 237 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.13 2oogD1 ASN 238 H 0.18 0.02 0.16 -0.55 8.53 8.35 2oogD1 ASN 238 HA 0.13 0.25 0.28 -0.75 4.76 4.67 2oogD1 ASN 238 HB2 0.07 -0.14 0.23 -0.04 2.88 3.00 2oogD1 ASN 238 HB3 0.08 0.14 0.08 -0.04 2.79 3.05 2oogD1 ASN 238 HD21 0.06 0.03 0.07 -0.04 7.03 7.15 2oogD1 ASN 238 HD22 0.07 0.11 0.08 -0.04 7.74 7.96 2oogD1 ASP 239 H 0.09 0.19 0.18 -0.55 8.40 8.31 2oogD1 ASP 239 HA 0.13 0.17 0.36 -0.75 4.63 4.53 2oogD1 ASP 239 HB2 0.09 -0.04 0.16 -0.04 2.71 2.88 2oogD1 ASP 239 HB3 0.08 0.07 -0.01 -0.04 2.70 2.80 2oogD1 GLN 240 H 0.05 0.00 -0.14 -0.55 8.47 7.84 2oogD1 GLN 240 HA 0.01 0.23 0.71 -0.75 4.36 4.56 2oogD1 GLN 240 HB2 0.03 0.03 0.08 -0.04 2.15 2.24 2oogD1 GLN 240 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 2oogD1 GLN 240 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 2oogD1 GLN 240 HG3 0.01 -0.00 -0.12 -0.04 2.39 2.24 2oogD1 GLN 240 HE21 -0.00 0.08 -0.01 -0.04 6.97 7.00 2oogD1 GLN 240 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2oogD1 ARG 241 H 0.02 0.03 -0.09 -0.55 8.46 7.86 2oogD1 ARG 241 HA -0.06 0.08 0.53 -0.75 4.34 4.15 2oogD1 ARG 241 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 2oogD1 ARG 241 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2oogD1 ARG 241 HG2 -0.62 0.01 -0.05 -0.04 1.67 0.98 2oogD1 ARG 241 HG3 -0.54 0.03 -0.25 -0.04 1.67 0.88 2oogD1 ARG 241 HD2 -0.11 -0.01 0.04 -0.04 3.22 3.11 2oogD1 ARG 241 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.17 2oogD1 LEU 242 H -0.01 0.42 -0.20 -0.55 8.37 8.03 2oogD1 LEU 242 HA -0.05 0.03 0.45 -0.75 4.35 4.02 2oogD1 LEU 242 HB2 0.07 0.01 0.06 -0.04 1.64 1.74 2oogD1 LEU 242 HB3 0.16 0.07 -0.02 -0.04 1.64 1.81 2oogD1 LEU 242 HG 0.14 0.08 -0.06 -0.04 1.64 1.76 2oogD1 LEU 242 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.96 2oogD1 LEU 242 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.89 2oogD1 LYS 243 H -0.02 0.21 -0.38 -0.55 8.42 7.67 2oogD1 LYS 243 HA -0.11 0.16 0.60 -0.75 4.32 4.22 2oogD1 LYS 243 HB2 -0.02 0.00 0.24 -0.04 1.87 2.05 2oogD1 LYS 243 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 2oogD1 LYS 243 HG2 -0.05 0.02 0.07 -0.04 1.46 1.45 2oogD1 LYS 243 HG3 -0.02 -0.06 0.07 -0.04 1.46 1.41 2oogD1 LYS 243 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 2oogD1 LYS 243 HD3 -0.08 0.01 0.07 -0.04 1.68 1.64 2oogD1 LYS 243 HE2 -0.05 -0.05 0.03 -0.04 2.99 2.89 2oogD1 LYS 243 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.92 2oogD1 GLU 244 H -0.05 0.38 -0.18 -0.55 8.60 8.21 2oogD1 GLU 244 HA -0.03 0.07 0.52 -0.75 4.29 4.10 2oogD1 GLU 244 HB2 -0.04 0.08 0.25 -0.04 2.09 2.33 2oogD1 GLU 244 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.91 2oogD1 GLU 244 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 2oogD1 GLU 244 HG3 -0.01 0.10 0.03 -0.04 2.34 2.43 2oogD1 ILE 245 H -0.13 0.59 -0.04 -0.55 8.25 8.12 2oogD1 ILE 245 HA -0.63 -0.07 0.41 -0.75 4.18 3.14 2oogD1 ILE 245 HB -0.02 0.16 0.13 -0.04 1.89 2.11 2oogD1 ILE 245 HG12 -0.14 -0.10 0.01 -0.04 1.49 1.22 2oogD1 ILE 245 HG13 -0.18 0.00 0.05 -0.04 1.21 1.05 2oogD1 ILE 245 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.69 2oogD1 ILE 245 HD13 -0.55 -0.03 -0.14 -0.04 0.88 0.13 2oogD1 ARG 246 H -0.19 0.32 -0.37 -0.55 8.46 7.67 2oogD1 ARG 246 HA -0.35 0.32 0.36 -0.75 4.34 3.91 2oogD1 ARG 246 HB2 -0.53 0.06 0.14 -0.04 1.90 1.53 2oogD1 ARG 246 HB3 -0.27 0.05 0.11 -0.04 1.80 1.65 2oogD1 ARG 246 HG2 -0.47 0.19 0.10 -0.04 1.67 1.45 2oogD1 ARG 246 HG3 -0.32 -0.07 0.00 -0.04 1.67 1.24 2oogD1 ARG 246 HD2 -0.59 0.18 0.09 -0.04 3.22 2.86 2oogD1 ARG 246 HD3 -1.31 -0.09 -0.15 -0.04 3.22 1.63 2oogD1 SER 247 H -0.23 0.28 -0.55 -0.55 8.46 7.40 2oogD1 SER 247 HA -0.09 0.11 0.49 -0.75 4.49 4.24 2oogD1 SER 247 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 2oogD1 SER 247 HB3 -0.04 0.04 0.12 -0.04 3.93 4.01 2oogD1 TYR 248 H -0.62 0.25 -0.21 -0.55 8.29 7.16 2oogD1 TYR 248 HA -0.93 0.23 0.72 -0.75 4.56 3.82 2oogD1 TYR 248 HB2 -0.38 -0.05 -0.05 -0.04 3.06 2.53 2oogD1 TYR 248 HB3 -0.29 0.01 -0.05 -0.04 2.98 2.61 2oogD1 TYR 248 HD2 -0.08 -0.01 -0.21 -0.04 7.15 6.81 2oogD1 TYR 248 HE2 -0.04 -0.06 -0.08 -0.04 6.85 6.63 2oogD1 ALA 249 H -0.57 0.59 0.17 -0.55 8.40 8.04 2oogD1 ALA 249 HA -0.07 0.08 0.93 -0.75 4.34 4.53 2oogD1 ALA 249 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.24 2oogD1 ILE 250 H -0.05 0.10 0.24 -0.55 8.25 8.00 2oogD1 ILE 250 HA -0.15 0.21 0.74 -0.75 4.18 4.22 2oogD1 ILE 250 HB -0.06 0.05 0.15 -0.04 1.89 1.98 2oogD1 ILE 250 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.35 2oogD1 ILE 250 HG13 -0.17 0.04 0.18 -0.04 1.21 1.21 2oogD1 ILE 250 HG23 -0.01 -0.05 0.06 -0.04 0.93 0.88 2oogD1 ILE 250 HD13 -0.15 0.02 0.05 -0.04 0.88 0.76 2oogD1 GLY 251 H 0.02 0.50 0.22 -0.55 8.43 8.62 2oogD1 GLY 251 HA2 0.00 0.29 0.75 -0.51 4.01 4.54 2oogD1 GLY 251 HA3 0.01 -0.09 0.23 -0.51 4.01 3.64 2oogD1 LEU 252 H -0.10 0.79 0.34 -0.55 8.37 8.85 2oogD1 LEU 252 HA -0.16 0.21 0.66 -0.75 4.35 4.31 2oogD1 LEU 252 HB2 -1.18 0.09 -0.05 -0.04 1.64 0.47 2oogD1 LEU 252 HB3 -0.41 -0.06 0.02 -0.04 1.64 1.15 2oogD1 LEU 252 HG -0.19 -0.05 -0.08 -0.04 1.64 1.28 2oogD1 LEU 252 HD13 -0.46 0.01 -0.01 -0.04 0.93 0.43 2oogD1 LEU 252 HD23 -0.32 -0.02 -0.09 -0.04 0.89 0.41 2oogD1 GLY 253 H -0.04 0.78 0.10 -0.55 8.43 8.72 2oogD1 GLY 253 HA2 0.15 0.35 0.82 -0.51 4.01 4.83 2oogD1 GLY 253 HA3 0.12 -0.08 0.24 -0.51 4.01 3.78 2oogD1 PRO 254 HA 0.03 0.14 0.74 -0.51 4.44 4.84 2oogD1 PRO 254 HB2 -0.07 0.11 -0.05 -0.04 2.28 2.23 2oogD1 PRO 254 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.94 2oogD1 PRO 254 HG2 -0.01 0.02 -0.14 -0.04 2.03 1.86 2oogD1 PRO 254 HG3 -0.04 0.09 -0.12 -0.04 2.03 1.92 2oogD1 PRO 254 HD2 0.05 0.06 -0.17 -0.04 3.68 3.58 2oogD1 PRO 254 HD3 -0.02 0.24 -0.45 -0.04 3.65 3.38 2oogD1 ASP 255 H -0.20 0.20 0.09 -0.55 8.40 7.95 2oogD1 ASP 255 HA -0.95 0.18 0.69 -0.75 4.63 3.80 2oogD1 ASP 255 HB2 -0.21 0.06 0.07 -0.04 2.71 2.59 2oogD1 ASP 255 HB3 -0.21 -0.13 0.09 -0.04 2.70 2.40 2oogD1 TYR 256 H -0.11 0.58 0.28 -0.55 8.29 8.49 2oogD1 TYR 256 HA -0.08 0.12 0.27 -0.75 4.56 4.12 2oogD1 TYR 256 HB2 -0.06 0.04 0.02 -0.04 3.06 3.02 2oogD1 TYR 256 HB3 -0.11 0.08 -0.04 -0.04 2.98 2.87 2oogD1 TYR 256 HD2 -0.09 0.15 -0.16 -0.04 7.15 7.01 2oogD1 TYR 256 HE2 -0.04 0.05 -0.01 -0.04 6.85 6.81 2oogD1 THR 257 H -0.62 0.02 -0.28 -0.55 8.28 6.86 2oogD1 THR 257 HA -0.31 0.17 0.36 -0.75 4.39 3.85 2oogD1 THR 257 HB -0.25 0.07 0.09 -0.04 4.32 4.18 2oogD1 THR 257 HG23 -0.85 0.00 0.03 -0.04 1.22 0.36 2oogD1 ASP 258 H -0.16 0.30 -0.43 -0.55 8.40 7.56 2oogD1 ASP 258 HA -0.07 0.14 0.71 -0.75 4.63 4.65 2oogD1 ASP 258 HB2 -0.09 0.21 0.04 -0.04 2.71 2.83 2oogD1 ASP 258 HB3 -0.07 -0.05 0.09 -0.04 2.70 2.62 2oogD1 LEU 259 H 0.01 0.39 -0.32 -0.55 8.37 7.90 2oogD1 LEU 259 HA 0.03 0.01 0.58 -0.75 4.35 4.21 2oogD1 LEU 259 HB2 0.18 0.18 0.15 -0.04 1.64 2.10 2oogD1 LEU 259 HB3 0.26 0.04 -0.04 -0.04 1.64 1.86 2oogD1 LEU 259 HG 0.04 -0.03 -0.11 -0.04 1.64 1.50 2oogD1 LEU 259 HD13 0.12 0.00 -0.05 -0.04 0.93 0.97 2oogD1 LEU 259 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 2oogD1 THR 260 H -0.04 0.08 0.21 -0.55 8.28 7.99 2oogD1 THR 260 HA -0.16 0.25 0.69 -0.75 4.39 4.41 2oogD1 THR 260 HB -0.13 -0.01 0.18 -0.04 4.32 4.33 2oogD1 THR 260 HG23 -0.03 0.07 -0.11 -0.04 1.22 1.11 2oogD1 GLU 261 H -0.58 0.20 0.15 -0.55 8.60 7.83 2oogD1 GLU 261 HA -0.64 0.18 0.58 -0.75 4.29 3.65 2oogD1 GLU 261 HB2 -0.36 0.01 0.15 -0.04 2.09 1.85 2oogD1 GLU 261 HB3 -0.19 -0.02 0.11 -0.04 1.99 1.85 2oogD1 GLU 261 HG2 -0.04 0.03 0.10 -0.04 2.34 2.39 2oogD1 GLU 261 HG3 0.18 0.08 0.11 -0.04 2.34 2.67 2oogD1 GLN 262 H -0.16 0.03 -0.05 -0.55 8.47 7.75 2oogD1 GLN 262 HA -0.06 0.21 0.44 -0.75 4.36 4.20 2oogD1 GLN 262 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 2oogD1 GLN 262 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 2oogD1 GLN 262 HG2 -0.07 -0.00 0.06 -0.04 2.40 2.35 2oogD1 GLN 262 HG3 -0.06 -0.19 0.03 -0.04 2.39 2.14 2oogD1 GLN 262 HE21 -0.05 0.04 -0.05 -0.04 6.97 6.87 2oogD1 GLN 262 HE22 -0.04 -0.05 -0.11 -0.04 7.69 7.46 2oogD1 ASN 263 H -0.05 -0.01 -0.15 -0.55 8.53 7.78 2oogD1 ASN 263 HA 0.11 0.18 0.87 -0.75 4.76 5.17 2oogD1 ASN 263 HB2 0.06 0.05 0.06 -0.04 2.88 3.01 2oogD1 ASN 263 HB3 0.01 0.01 0.05 -0.04 2.79 2.83 2oogD1 ASN 263 HD21 -0.02 0.36 0.16 -0.04 7.03 7.49 2oogD1 ASN 263 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 2oogD1 THR 264 H -0.01 0.37 -0.15 -0.55 8.28 7.94 2oogD1 THR 264 HA 0.00 0.01 0.46 -0.75 4.39 4.11 2oogD1 THR 264 HB 0.10 0.13 0.09 -0.04 4.32 4.60 2oogD1 THR 264 HG23 0.04 -0.00 -0.34 -0.04 1.22 0.88 2oogD1 HIS 265 H 0.28 0.45 -0.07 -0.55 8.41 8.52 2oogD1 HIS 265 HA -0.01 0.12 0.51 -0.75 4.63 4.50 2oogD1 HIS 265 HB2 0.10 0.03 0.20 -0.04 3.26 3.55 2oogD1 HIS 265 HB3 0.22 -0.03 -0.02 -0.04 3.20 3.33 2oogD1 HIS 265 HD2 0.35 -0.04 0.03 -0.04 6.97 7.26 2oogD1 HIS 265 HE1 0.24 0.06 0.10 -0.04 7.75 8.11 2oogD1 HIS 266 H 0.23 0.28 -0.30 -0.55 8.41 8.08 2oogD1 HIS 266 HA 0.10 0.04 0.47 -0.75 4.63 4.49 2oogD1 HIS 266 HB2 0.06 0.08 0.18 -0.04 3.26 3.54 2oogD1 HIS 266 HB3 0.05 0.06 0.18 -0.04 3.20 3.45 2oogD1 HIS 266 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.91 2oogD1 HIS 266 HE1 0.05 0.00 -0.01 -0.04 7.75 7.74 2oogD1 LEU 267 H 0.04 0.56 -0.10 -0.55 8.37 8.33 2oogD1 LEU 267 HA 0.04 0.01 0.47 -0.75 4.35 4.11 2oogD1 LEU 267 HB2 -0.04 0.12 0.09 -0.04 1.64 1.77 2oogD1 LEU 267 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 2oogD1 LEU 267 HG 0.04 0.18 0.07 -0.04 1.64 1.88 2oogD1 LEU 267 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 2oogD1 LEU 267 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2oogD1 LYS 268 H -0.24 0.52 -0.13 -0.55 8.42 8.01 2oogD1 LYS 268 HA -0.36 0.21 0.61 -0.75 4.32 4.02 2oogD1 LYS 268 HB2 -1.18 0.04 0.18 -0.04 1.87 0.87 2oogD1 LYS 268 HB3 -2.27 -0.02 0.10 -0.04 1.79 -0.45 2oogD1 LYS 268 HG2 -0.51 0.10 0.05 -0.04 1.46 1.06 2oogD1 LYS 268 HG3 -1.27 0.04 0.03 -0.04 1.46 0.21 2oogD1 LYS 268 HD2 -0.35 0.19 0.09 -0.04 1.69 1.57 2oogD1 LYS 268 HD3 -0.30 -0.17 0.06 -0.04 1.68 1.23 2oogD1 LYS 268 HE2 -0.36 0.10 0.10 -0.04 2.99 2.78 2oogD1 LYS 268 HE3 -0.89 -0.09 0.10 -0.04 2.99 2.07 2oogD1 ASP 269 H -0.06 0.46 -0.18 -0.55 8.40 8.07 2oogD1 ASP 269 HA 0.22 0.09 0.53 -0.75 4.63 4.72 2oogD1 ASP 269 HB2 0.12 0.08 0.19 -0.04 2.71 3.06 2oogD1 ASP 269 HB3 0.14 -0.09 0.05 -0.04 2.70 2.77 2oogD1 LEU 270 H -0.11 0.24 -0.33 -0.55 8.37 7.63 2oogD1 LEU 270 HA -0.12 0.08 0.69 -0.75 4.35 4.26 2oogD1 LEU 270 HB2 -0.11 0.05 0.13 -0.04 1.64 1.67 2oogD1 LEU 270 HB3 -0.28 -0.03 0.09 -0.04 1.64 1.38 2oogD1 LEU 270 HG -0.35 0.10 -0.02 -0.04 1.64 1.33 2oogD1 LEU 270 HD13 -0.16 -0.06 -0.07 -0.04 0.93 0.60 2oogD1 LEU 270 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.76 2oogD1 GLY 271 H -0.12 0.27 -0.39 -0.55 8.43 7.64 2oogD1 GLY 271 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 2oogD1 GLY 271 HA3 -0.29 0.12 0.76 -0.51 4.01 4.10 2oogD1 PHE 272 H -0.15 0.32 0.09 -0.55 8.34 8.05 2oogD1 PHE 272 HA -0.18 0.27 0.40 -0.75 4.62 4.35 2oogD1 PHE 272 HB2 -0.16 0.03 -0.12 -0.04 3.15 2.86 2oogD1 PHE 272 HB3 -0.14 -0.05 -0.22 -0.04 3.06 2.60 2oogD1 PHE 272 HD2 -0.15 0.07 -0.21 -0.04 7.28 6.96 2oogD1 PHE 272 HE2 -0.16 -0.03 -0.16 -0.04 7.38 6.99 2oogD1 PHE 272 HZ -0.18 -0.06 -0.02 -0.04 7.32 7.01 2oogD1 ILE 273 H -0.00 0.58 0.31 -0.55 8.25 8.59 2oogD1 ILE 273 HA -0.07 0.18 0.63 -0.75 4.18 4.16 2oogD1 ILE 273 HB -0.11 -0.07 -0.01 -0.04 1.89 1.65 2oogD1 ILE 273 HG12 0.02 0.06 -0.30 -0.04 1.49 1.22 2oogD1 ILE 273 HG13 -0.02 0.11 -0.08 -0.04 1.21 1.19 2oogD1 ILE 273 HG23 -0.34 -0.04 -0.24 -0.04 0.93 0.27 2oogD1 ILE 273 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2oogD1 VAL 274 H -0.11 0.22 0.05 -0.55 8.24 7.86 2oogD1 VAL 274 HA -0.10 0.28 0.94 -0.75 4.13 4.49 2oogD1 VAL 274 HB -0.04 -0.00 0.15 -0.04 2.12 2.20 2oogD1 VAL 274 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 2oogD1 VAL 274 HG23 -0.09 0.05 -0.24 -0.04 0.95 0.62 2oogD1 HIS 275 H 0.05 0.63 0.15 -0.55 8.41 8.70 2oogD1 HIS 275 HA 0.04 0.36 0.82 -0.75 4.63 5.10 2oogD1 HIS 275 HB2 0.14 -0.02 -0.02 -0.04 3.26 3.32 2oogD1 HIS 275 HB3 -0.18 -0.08 -0.22 -0.04 3.20 2.68 2oogD1 HIS 275 HD2 0.04 0.08 -0.29 -0.04 6.97 6.75 2oogD1 HIS 275 HE1 0.05 0.02 -0.20 -0.04 7.75 7.57 2oogD1 PRO 276 HA 0.10 0.26 0.62 -0.51 4.44 4.92 2oogD1 PRO 276 HB2 0.09 -0.08 -0.02 -0.04 2.28 2.22 2oogD1 PRO 276 HB3 0.06 0.02 -0.02 -0.04 2.02 2.05 2oogD1 PRO 276 HG2 0.03 -0.05 0.10 -0.04 2.03 2.06 2oogD1 PRO 276 HG3 0.08 0.04 0.04 -0.04 2.03 2.14 2oogD1 PRO 276 HD2 0.12 0.53 0.34 -0.04 3.68 4.63 2oogD1 PRO 276 HD3 0.11 0.09 -0.08 -0.04 3.65 3.73 2oogD1 TYR 277 H -0.19 0.57 0.26 -0.55 8.29 8.37 2oogD1 TYR 277 HA 0.01 0.15 0.99 -0.75 4.56 4.95 2oogD1 TYR 277 HB2 -0.39 -0.06 0.09 -0.04 3.06 2.67 2oogD1 TYR 277 HB3 -0.71 0.08 -0.07 -0.04 2.98 2.24 2oogD1 TYR 277 HD2 -0.16 -0.02 -0.23 -0.04 7.15 6.70 2oogD1 TYR 277 HE2 -0.00 0.11 -0.05 -0.04 6.85 6.86 2oogD1 THR 278 H 0.20 0.08 0.12 -0.55 8.28 8.14 2oogD1 THR 278 HA -0.06 0.24 0.41 -0.75 4.39 4.23 2oogD1 THR 278 HB -0.07 0.01 0.10 -0.04 4.32 4.33 2oogD1 THR 278 HG23 -0.29 0.01 -0.28 -0.04 1.22 0.62 2oogD1 VAL 279 H -0.16 0.75 0.21 -0.55 8.24 8.49 2oogD1 VAL 279 HA -0.60 0.07 0.53 -0.75 4.13 3.38 2oogD1 VAL 279 HB -0.30 0.05 0.06 -0.04 2.12 1.89 2oogD1 VAL 279 HG13 -0.44 0.00 -0.20 -0.04 0.97 0.30 2oogD1 VAL 279 HG23 -0.36 0.04 -0.18 -0.04 0.95 0.40 2oogD1 ASN 280 H -0.15 0.15 0.21 -0.55 8.53 8.20 2oogD1 ASN 280 HA 0.08 0.16 0.92 -0.75 4.76 5.17 2oogD1 ASN 280 HB2 0.08 0.07 0.04 -0.04 2.88 3.03 2oogD1 ASN 280 HB3 0.32 0.05 0.10 -0.04 2.79 3.22 2oogD1 ASN 280 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.88 2oogD1 ASN 280 HD22 0.10 0.08 -0.05 -0.04 7.74 7.82 2oogD1 GLU 281 H -0.12 0.04 0.07 -0.55 8.60 8.05 2oogD1 GLU 281 HA -0.07 0.29 0.97 -0.75 4.29 4.72 2oogD1 GLU 281 HB2 -0.05 -0.11 0.09 -0.04 2.09 1.98 2oogD1 GLU 281 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 2oogD1 GLU 281 HG2 -0.02 -0.11 -0.02 -0.04 2.34 2.14 2oogD1 GLU 281 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 2oogD1 LYS 282 H -0.05 0.26 0.14 -0.55 8.42 8.22 2oogD1 LYS 282 HA -0.02 0.10 0.25 -0.75 4.32 3.90 2oogD1 LYS 282 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 2oogD1 LYS 282 HB3 -0.03 0.09 -0.03 -0.04 1.79 1.79 2oogD1 LYS 282 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 2oogD1 LYS 282 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 2oogD1 LYS 282 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2oogD1 LYS 282 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.62 2oogD1 LYS 282 HE2 -0.00 0.11 0.08 -0.04 2.99 3.14 2oogD1 LYS 282 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2oogD1 ALA 283 H -0.03 0.08 -0.17 -0.55 8.40 7.73 2oogD1 ALA 283 HA -0.03 0.15 0.43 -0.75 4.34 4.14 2oogD1 ALA 283 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 2oogD1 ASP 284 H -0.06 0.08 -0.23 -0.55 8.40 7.65 2oogD1 ASP 284 HA -0.05 0.12 0.50 -0.75 4.63 4.45 2oogD1 ASP 284 HB2 -0.21 0.01 0.07 -0.04 2.71 2.55 2oogD1 ASP 284 HB3 -0.17 0.03 -0.02 -0.04 2.70 2.51 2oogD1 MET 285 H -0.08 0.40 -0.16 -0.55 8.47 8.08 2oogD1 MET 285 HA -0.05 0.02 0.30 -0.75 4.52 4.04 2oogD1 MET 285 HB2 0.01 0.10 0.09 -0.04 2.15 2.31 2oogD1 MET 285 HB3 0.19 0.05 -0.07 -0.04 2.03 2.16 2oogD1 MET 285 HG2 0.00 0.01 -0.13 -0.04 2.63 2.47 2oogD1 MET 285 HG3 -0.07 -0.03 -0.22 -0.04 2.56 2.20 2oogD1 MET 285 HE3 0.02 -0.03 -0.26 -0.04 2.10 1.79 2oogD1 LEU 286 H -0.06 0.52 -0.16 -0.55 8.37 8.13 2oogD1 LEU 286 HA -0.11 0.08 0.37 -0.75 4.35 3.93 2oogD1 LEU 286 HB2 -0.06 0.03 0.09 -0.04 1.64 1.65 2oogD1 LEU 286 HB3 -0.05 0.04 0.09 -0.04 1.64 1.67 2oogD1 LEU 286 HG -0.04 -0.01 -0.13 -0.04 1.64 1.41 2oogD1 LEU 286 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.81 2oogD1 LEU 286 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 2oogD1 ARG 287 H -0.10 0.36 -0.23 -0.55 8.46 7.95 2oogD1 ARG 287 HA -0.15 0.05 0.42 -0.75 4.34 3.90 2oogD1 ARG 287 HB2 -0.10 0.07 0.14 -0.04 1.90 1.97 2oogD1 ARG 287 HB3 -0.18 0.04 0.17 -0.04 1.80 1.79 2oogD1 ARG 287 HG2 -0.66 -0.00 -0.19 -0.04 1.67 0.78 2oogD1 ARG 287 HG3 -0.15 -0.01 0.03 -0.04 1.67 1.49 2oogD1 ARG 287 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.23 2oogD1 ARG 287 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2oogD1 LEU 288 H -0.20 0.60 -0.12 -0.55 8.37 8.10 2oogD1 LEU 288 HA -0.47 0.02 0.46 -0.75 4.35 3.60 2oogD1 LEU 288 HB2 -0.06 0.09 0.06 -0.04 1.64 1.69 2oogD1 LEU 288 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 2oogD1 LEU 288 HG -0.12 0.07 0.03 -0.04 1.64 1.58 2oogD1 LEU 288 HD13 -0.06 -0.04 -0.12 -0.04 0.93 0.67 2oogD1 LEU 288 HD23 0.11 0.01 -0.01 -0.04 0.89 0.95 2oogD1 ASN 289 H -0.08 0.56 -0.12 -0.55 8.53 8.34 2oogD1 ASN 289 HA 0.12 0.05 0.48 -0.75 4.76 4.65 2oogD1 ASN 289 HB2 -0.21 0.07 0.13 -0.04 2.88 2.82 2oogD1 ASN 289 HB3 -0.45 0.02 -0.04 -0.04 2.79 2.28 2oogD1 ASN 289 HD21 -0.83 -0.08 -0.14 -0.04 7.03 5.94 2oogD1 ASN 289 HD22 -0.70 0.04 -0.17 -0.04 7.74 6.86 2oogD1 LYS 290 H -0.02 0.40 -0.29 -0.55 8.42 7.96 2oogD1 LYS 290 HA 0.17 0.09 0.45 -0.75 4.32 4.28 2oogD1 LYS 290 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 2oogD1 LYS 290 HB3 0.14 -0.06 0.02 -0.04 1.79 1.84 2oogD1 LYS 290 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 2oogD1 LYS 290 HG3 0.01 0.08 0.03 -0.04 1.46 1.55 2oogD1 LYS 290 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2oogD1 LYS 290 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2oogD1 LYS 290 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2oogD1 LYS 290 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2oogD1 TYR 291 H 0.12 0.29 -0.17 -0.55 8.29 7.98 2oogD1 TYR 291 HA 0.21 -0.03 0.58 -0.75 4.56 4.58 2oogD1 TYR 291 HB2 0.11 0.19 0.12 -0.04 3.06 3.44 2oogD1 TYR 291 HB3 0.13 -0.07 -0.04 -0.04 2.98 2.95 2oogD1 TYR 291 HD2 0.09 0.01 -0.12 -0.04 7.15 7.09 2oogD1 TYR 291 HE2 0.06 0.11 -0.18 -0.04 6.85 6.79 2oogD1 GLY 292 H 0.28 0.25 -0.36 -0.55 8.43 8.05 2oogD1 GLY 292 HA2 0.28 0.13 0.26 -0.51 4.01 4.16 2oogD1 GLY 292 HA3 0.14 0.12 0.78 -0.51 4.01 4.54 2oogD1 VAL 293 H 0.22 0.23 0.12 -0.55 8.24 8.25 2oogD1 VAL 293 HA 0.08 0.10 0.71 -0.75 4.13 4.26 2oogD1 VAL 293 HB 0.16 0.10 0.19 -0.04 2.12 2.53 2oogD1 VAL 293 HG13 0.14 0.00 0.01 -0.04 0.97 1.08 2oogD1 VAL 293 HG23 0.20 -0.02 -0.29 -0.04 0.95 0.80 2oogD1 ASP 294 H 0.20 0.60 0.38 -0.55 8.40 9.04 2oogD1 ASP 294 HA 0.14 0.00 0.80 -0.75 4.63 4.82 2oogD1 ASP 294 HB2 0.11 0.00 0.08 -0.04 2.71 2.85 2oogD1 ASP 294 HB3 0.24 0.00 0.12 -0.04 2.70 3.02 2oogD1 GLY 295 H 0.31 0.22 0.07 -0.55 8.43 8.49 2oogD1 GLY 295 HA2 0.35 0.03 0.33 -0.51 4.01 4.22 2oogD1 GLY 295 HA3 -0.00 0.13 0.62 -0.51 4.01 4.25 2oogD1 VAL 296 H -0.40 0.33 0.26 -0.55 8.24 7.88 2oogD1 VAL 296 HA -0.13 0.27 0.84 -0.75 4.13 4.36 2oogD1 VAL 296 HB -0.26 0.05 0.08 -0.04 2.12 1.94 2oogD1 VAL 296 HG13 -0.26 -0.01 -0.18 -0.04 0.97 0.48 2oogD1 VAL 296 HG23 -1.06 -0.03 -0.19 -0.04 0.95 -0.38 2oogD1 PHE 297 H 0.19 0.59 0.17 -0.55 8.34 8.75 2oogD1 PHE 297 HA -0.18 0.24 0.85 -0.75 4.62 4.78 2oogD1 PHE 297 HB2 -0.10 -0.11 0.27 -0.04 3.15 3.16 2oogD1 PHE 297 HB3 -0.16 -0.07 0.01 -0.04 3.06 2.80 2oogD1 PHE 297 HD2 -0.02 0.06 -0.31 -0.04 7.28 6.97 2oogD1 PHE 297 HE2 -0.22 0.12 -0.16 -0.04 7.38 7.09 2oogD1 PHE 297 HZ -0.39 0.01 -0.21 -0.04 7.32 6.70 2oogD1 THR 298 H -0.05 0.67 0.31 -0.55 8.28 8.66 2oogD1 THR 298 HA -0.10 0.08 0.79 -0.75 4.39 4.41 2oogD1 THR 298 HB -0.19 0.13 -0.17 -0.04 4.32 4.05 2oogD1 THR 298 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.89 2oogD1 ASN 299 H -0.11 0.20 0.03 -0.55 8.53 8.10 2oogD1 ASN 299 HA -0.24 0.27 0.80 -0.75 4.76 4.83 2oogD1 ASN 299 HB2 -0.50 0.03 0.02 -0.04 2.88 2.39 2oogD1 ASN 299 HB3 -0.70 -0.03 0.06 -0.04 2.79 2.08 2oogD1 ASN 299 HD21 0.04 0.00 -0.07 -0.04 7.03 6.95 2oogD1 ASN 299 HD22 -0.07 0.04 -0.06 -0.04 7.74 7.61 2oogD1 PHE 300 H -0.06 0.11 -0.34 -0.55 8.34 7.51 2oogD1 PHE 300 HA -0.28 0.18 0.82 -0.75 4.62 4.59 2oogD1 PHE 300 HB2 -0.08 0.04 0.15 -0.04 3.15 3.22 2oogD1 PHE 300 HB3 -0.07 -0.03 0.10 -0.04 3.06 3.02 2oogD1 PHE 300 HD2 -0.45 -0.04 -0.00 -0.04 7.28 6.74 2oogD1 PHE 300 HE2 -0.29 0.06 -0.05 -0.04 7.38 7.05 2oogD1 PHE 300 HZ -0.11 0.09 0.01 -0.04 7.32 7.27 2oogD1 ALA 301 H -0.02 0.25 -0.09 -0.55 8.40 7.99 2oogD1 ALA 301 HA 0.08 0.05 0.25 -0.75 4.34 3.96 2oogD1 ALA 301 HB3 0.04 0.05 -0.02 -0.04 1.41 1.44 2oogD1 ASP 302 H 0.17 0.07 -0.15 -0.55 8.40 7.93 2oogD1 ASP 302 HA 0.07 0.23 0.49 -0.75 4.63 4.66 2oogD1 ASP 302 HB2 0.08 0.08 -0.01 -0.04 2.71 2.82 2oogD1 ASP 302 HB3 0.11 0.10 0.07 -0.04 2.70 2.93 2oogD1 LYS 303 H 0.16 0.09 -0.29 -0.55 8.42 7.83 2oogD1 LYS 303 HA 0.05 0.08 0.39 -0.75 4.32 4.08 2oogD1 LYS 303 HB2 0.13 0.20 0.10 -0.04 1.87 2.25 2oogD1 LYS 303 HB3 0.04 -0.07 -0.09 -0.04 1.79 1.63 2oogD1 LYS 303 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2oogD1 LYS 303 HG3 0.10 -0.04 0.02 -0.04 1.46 1.49 2oogD1 LYS 303 HD2 -0.11 0.09 0.05 -0.04 1.69 1.67 2oogD1 LYS 303 HD3 -0.10 -0.10 0.04 -0.04 1.68 1.48 2oogD1 LYS 303 HE2 -0.16 0.02 0.01 -0.04 2.99 2.82 2oogD1 LYS 303 HE3 -0.62 -0.03 0.02 -0.04 2.99 2.33 2oogD1 TYR 304 H 0.17 0.31 -0.21 -0.55 8.29 8.01 2oogD1 TYR 304 HA -0.05 0.02 0.45 -0.75 4.56 4.22 2oogD1 TYR 304 HB2 -0.03 -0.03 -0.00 -0.04 3.06 2.95 2oogD1 TYR 304 HB3 -0.02 0.10 0.03 -0.04 2.98 3.05 2oogD1 TYR 304 HD2 -0.07 -0.04 -0.10 -0.04 7.15 6.91 2oogD1 TYR 304 HE2 -0.08 0.11 -0.19 -0.04 6.85 6.65 2oogD1 LYS 305 H 0.06 0.48 -0.10 -0.55 8.42 8.30 2oogD1 LYS 305 HA -0.15 0.05 0.52 -0.75 4.32 3.99 2oogD1 LYS 305 HB2 0.01 0.06 0.15 -0.04 1.87 2.06 2oogD1 LYS 305 HB3 -0.02 0.03 0.02 -0.04 1.79 1.79 2oogD1 LYS 305 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 2oogD1 LYS 305 HG3 0.05 -0.14 0.03 -0.04 1.46 1.35 2oogD1 LYS 305 HD2 0.03 -0.11 -0.07 -0.04 1.69 1.49 2oogD1 LYS 305 HD3 0.03 -0.04 -0.13 -0.04 1.68 1.50 2oogD1 LYS 305 HE2 -0.01 0.27 0.04 -0.04 2.99 3.24 2oogD1 LYS 305 HE3 -0.00 -0.12 0.00 -0.04 2.99 2.82 2oogD1 GLU 306 H -0.01 0.53 -0.18 -0.55 8.60 8.39 2oogD1 GLU 306 HA -0.04 0.08 0.54 -0.75 4.29 4.12 2oogD1 GLU 306 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 2oogD1 GLU 306 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 2oogD1 GLU 306 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.30 2oogD1 GLU 306 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 2oogD1 VAL 307 H -0.09 0.34 -0.26 -0.55 8.24 7.67 2oogD1 VAL 307 HA -0.10 0.01 0.46 -0.75 4.13 3.75 2oogD1 VAL 307 HB -0.18 0.12 0.15 -0.04 2.12 2.16 2oogD1 VAL 307 HG13 -0.16 -0.03 -0.23 -0.04 0.97 0.50 2oogD1 VAL 307 HG23 -0.03 0.02 0.05 -0.04 0.95 0.94 2oogD1 ILE 308 H -0.36 0.56 -0.06 -0.55 8.25 7.84 2oogD1 ILE 308 HA -0.29 -0.01 0.41 -0.75 4.18 3.53 2oogD1 ILE 308 HB -0.17 0.11 0.14 -0.04 1.89 1.93 2oogD1 ILE 308 HG12 -0.45 -0.05 -0.03 -0.04 1.49 0.92 2oogD1 ILE 308 HG13 -0.88 0.09 0.03 -0.04 1.21 0.40 2oogD1 ILE 308 HG23 0.07 0.00 -0.07 -0.04 0.93 0.89 2oogD1 ILE 308 HD13 -0.24 -0.02 -0.15 -0.04 0.88 0.43 2oogD1 LYS 309 H -0.09 0.46 -0.24 -0.55 8.42 8.00 2oogD1 LYS 309 HA -0.02 0.03 0.47 -0.75 4.32 4.04 2oogD1 LYS 309 HB2 -0.04 0.07 0.17 -0.04 1.87 2.03 2oogD1 LYS 309 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 2oogD1 LYS 309 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2oogD1 LYS 309 HG3 -0.03 0.13 0.05 -0.04 1.46 1.57 2oogD1 LYS 309 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2oogD1 LYS 309 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2oogD1 LYS 309 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.87 2oogD1 LYS 309 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2oogD1 GLU 310 H -0.07 0.31 -0.20 -0.55 8.60 8.10 2oogD1 GLU 310 HA -0.02 0.02 0.44 -0.75 4.29 3.97 2oogD1 GLU 310 HB2 -0.06 -0.01 0.16 -0.04 2.09 2.14 2oogD1 GLU 310 HB3 -0.03 -0.10 -0.04 -0.04 1.99 1.78 2oogD1 GLU 310 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 2oogD1 GLU 310 HG3 -0.03 0.07 0.00 -0.04 2.34 2.34 2oogD1 GLY 311 H -0.07 0.51 -0.14 -0.55 8.43 8.18 2oogD1 GLY 311 HA2 -0.02 -0.00 0.03 -0.51 4.01 3.50 2oogD1 GLY 311 HA3 -0.05 0.01 0.13 -0.51 4.01 3.60