============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 17 1.000 -7.519 -44.586 -31.551 -99.200 -91.000 TYR 18 0.840 -12.524 -42.038 -38.701 -99.200 -91.000 PHE 24 1.000 -11.250 -53.621 -38.857 -99.200 -91.000 PHE 27 1.000 -9.753 -57.126 -31.088 -99.200 -91.000 TYR 30 0.840 -6.335 -49.876 -34.825 -99.200 -91.000 TYR 33 0.840 -2.019 -46.794 -33.354 -99.200 -91.000 HIS 40 0.900 -4.397 -46.920 -21.917 -99.200 -91.000 TRP 53 1.040 -14.274 -55.768 -42.090 -99.200 -91.000 TRP6 53 1.020 -15.795 -55.503 -40.295 -99.200 -91.000 TYR 59 0.840 -26.654 -56.547 -40.947 -99.200 -91.000 PHE 82 1.000 -33.836 -41.018 -13.497 -99.200 -91.000 TYR 85 0.840 -36.766 -51.856 -9.532 -99.200 -91.000 PHE 97 1.000 -37.081 -55.042 -29.962 -99.200 -91.000 TYR 106 0.840 -43.796 -49.348 -26.711 -99.200 -91.000 TYR 111 0.840 -32.946 -36.329 -32.688 -99.200 -91.000 PHE 114 1.000 -26.230 -36.796 -27.656 -99.200 -91.000 TYR 121 0.840 -32.047 -41.991 -21.655 -99.200 -91.000 TRP 122 1.040 -30.049 -38.345 -19.479 -99.200 -91.000 TRP6 122 1.020 -29.681 -40.124 -17.963 -99.200 -91.000 PHE 127 1.000 -42.764 -39.533 -17.336 -99.200 -91.000 TYR 132 0.840 -31.331 -53.093 -24.856 -99.200 -91.000 TYR 141 0.840 -18.679 -59.827 -36.732 -99.200 -91.000 HIS 144 0.900 -17.151 -64.571 -45.517 -99.200 -91.000 TRP 148 1.040 -10.861 -55.400 -35.619 -99.200 -91.000 TRP6 148 1.020 -11.250 -53.682 -34.056 -99.200 -91.000 TYR 175 0.840 -25.430 -62.342 -23.707 -99.200 -91.000 TYR 177 0.840 -26.519 -56.554 -25.627 -99.200 -91.000 PHE 178 1.000 -31.945 -58.348 -32.496 -99.200 -91.000 TRP 181 1.040 -37.557 -42.817 -27.419 -99.200 -91.000 TRP6 181 1.020 -35.653 -41.474 -27.003 -99.200 -91.000 PHE 185 1.000 -24.917 -48.764 -22.889 -99.200 -91.000 TRP 187 1.040 -23.754 -44.341 -15.074 -99.200 -91.000 TRP6 187 1.020 -21.829 -43.637 -16.265 -99.200 -91.000 HIS 188 0.900 -22.179 -51.960 -17.965 -99.200 -91.000 TYR 195 0.840 -8.779 -54.525 -22.655 -99.200 -91.000 TYR 199 0.840 -20.229 -53.840 -36.685 -99.200 -91.000 HIS 201 0.900 -23.812 -57.063 -36.466 -99.200 -91.000 PHE 202 1.000 -30.222 -54.390 -38.017 -99.200 -91.000 TRP 208 1.040 -21.678 -46.441 -26.578 -99.200 -91.000 TRP6 208 1.020 -20.964 -48.407 -25.491 -99.200 -91.000 TYR 209 0.840 -24.525 -40.156 -21.125 -99.200 -91.000 HIS 215 0.900 -10.606 -38.845 -12.680 -99.200 -91.000 PHE 226 1.000 -26.678 -38.808 -5.065 -99.200 -91.000 PHE 227 1.000 -29.046 -45.432 -6.192 -99.200 -91.000 PHE 237 1.000 -24.669 -49.551 -5.431 -99.200 -91.000 HIS 240 0.900 -26.789 -55.886 -7.563 -99.200 -91.000 TYR 253 0.840 -23.331 -34.543 -5.921 -99.200 -91.000 PHE 257 1.000 -20.174 -36.268 -18.001 -99.200 -91.000 PHE 267 1.000 -15.944 -53.470 -35.017 -99.200 -91.000 PHE 271 1.000 -9.674 -49.002 -24.189 -99.200 -91.000 TYR 273 0.840 -12.466 -49.403 -11.572 -99.200 -91.000 TYR 275 0.840 -17.795 -48.184 -12.557 -99.200 -91.000 HIS 276 0.900 -19.032 -49.819 -20.268 -99.200 -91.000 PHE 279 1.000 -29.540 -41.639 -24.912 -99.200 -91.000 HIS 281 0.900 -29.341 -41.542 -30.743 -99.200 -91.000 PHE 283 1.000 -35.172 -52.753 -35.463 -99.200 -91.000 PHE 291 1.000 -11.145 -56.706 -26.212 -99.200 -91.000 TRP 296 1.040 -9.069 -58.551 -17.316 -99.200 -91.000 TRP6 296 1.020 -8.810 -60.880 -17.032 -99.200 -91.000 TYR 299 0.840 -7.089 -52.366 -14.941 -99.200 -91.000 PHE 320 1.000 -6.681 -65.414 -17.774 -99.200 -91.000 PHE 324 1.000 -0.504 -64.644 -20.323 -99.200 -91.000 TYR 329 0.840 0.231 -69.730 -8.825 -99.200 -91.000 TRP 332 1.040 -3.168 -63.488 -7.044 -99.200 -91.000 TRP6 332 1.020 -4.033 -65.520 -7.881 -99.200 -91.000 HIS 343 0.900 -6.820 -47.381 -12.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8dA1 MET 1 HA -0.00 -0.06 0.20 -0.75 4.52 3.91 2q8dA1 ALA 2 H 0.00 0.07 0.06 -0.55 8.40 7.99 2q8dA1 ALA 2 HA -0.00 0.02 0.43 -0.75 4.34 4.03 2q8dA1 ALA 2 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2q8dA1 SER 3 H -0.00 0.03 0.13 -0.55 8.46 8.08 2q8dA1 SER 3 HA 0.00 0.20 0.54 -0.75 4.49 4.48 2q8dA1 SER 3 HB2 0.00 -0.01 0.16 -0.04 3.95 4.07 2q8dA1 SER 3 HB3 -0.00 0.09 0.14 -0.04 3.93 4.12 2q8dA1 GLU 4 H 0.00 0.14 0.15 -0.55 8.60 8.35 2q8dA1 GLU 4 HA 0.00 0.16 0.42 -0.75 4.29 4.11 2q8dA1 GLU 4 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2q8dA1 GLU 4 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 2q8dA1 GLU 4 HG2 0.00 0.05 -0.18 -0.04 2.34 2.17 2q8dA1 GLU 4 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 2q8dA1 SER 5 H 0.01 0.03 -0.06 -0.55 8.46 7.89 2q8dA1 SER 5 HA 0.02 0.16 0.46 -0.75 4.49 4.37 2q8dA1 SER 5 HB2 0.06 0.42 -0.14 -0.04 3.95 4.25 2q8dA1 SER 5 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 2q8dA1 GLU 6 H 0.00 -0.07 -0.32 -0.55 8.60 7.67 2q8dA1 GLU 6 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2q8dA1 GLU 6 HB2 0.00 -0.07 0.05 -0.04 2.09 2.03 2q8dA1 GLU 6 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 2q8dA1 GLU 6 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 2q8dA1 GLU 6 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 2q8dA1 THR 7 H -0.00 0.20 -0.69 -0.55 8.28 7.25 2q8dA1 THR 7 HA -0.00 0.04 0.46 -0.75 4.39 4.13 2q8dA1 THR 7 HB -0.00 0.13 0.05 -0.04 4.32 4.46 2q8dA1 THR 7 HG23 -0.00 -0.04 0.01 -0.04 1.22 1.15 2q8dA1 LEU 8 H -0.01 0.31 -0.25 -0.55 8.37 7.87 2q8dA1 LEU 8 HA -0.01 -0.01 0.60 -0.75 4.35 4.17 2q8dA1 LEU 8 HB2 -0.01 0.07 0.00 -0.04 1.64 1.66 2q8dA1 LEU 8 HB3 -0.02 0.05 -0.24 -0.04 1.64 1.40 2q8dA1 LEU 8 HG -0.00 0.06 0.01 -0.04 1.64 1.66 2q8dA1 LEU 8 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2q8dA1 LEU 8 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2q8dA1 ASN 9 H -0.02 0.07 0.17 -0.55 8.53 8.20 2q8dA1 ASN 9 HA -0.03 -0.07 0.35 -0.75 4.76 4.26 2q8dA1 ASN 9 HB2 -0.04 0.08 -0.00 -0.04 2.88 2.87 2q8dA1 ASN 9 HB3 -0.09 0.20 0.16 -0.04 2.79 3.02 2q8dA1 ASN 9 HD21 -0.04 0.36 -0.08 -0.04 7.03 7.23 2q8dA1 ASN 9 HD22 -0.09 0.36 -0.01 -0.04 7.74 7.95 2q8dA1 PRO 10 HA -0.01 0.23 0.23 -0.51 4.44 4.38 2q8dA1 PRO 10 HB2 -0.00 -0.03 -0.02 -0.04 2.28 2.19 2q8dA1 PRO 10 HB3 -0.01 0.14 0.05 -0.04 2.02 2.16 2q8dA1 PRO 10 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 2q8dA1 PRO 10 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 2q8dA1 PRO 10 HD2 -0.02 -0.03 0.15 -0.04 3.68 3.74 2q8dA1 PRO 10 HD3 -0.01 0.36 -0.01 -0.04 3.65 3.94 2q8dA1 SER 11 H -0.01 0.03 -0.32 -0.55 8.46 7.61 2q8dA1 SER 11 HA 0.01 0.22 0.73 -0.75 4.49 4.69 2q8dA1 SER 11 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2q8dA1 SER 11 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 2q8dA1 ALA 12 H -0.01 0.52 -0.43 -0.55 8.40 7.92 2q8dA1 ALA 12 HA -0.04 0.07 0.12 -0.75 4.34 3.74 2q8dA1 ALA 12 HB3 0.04 0.07 -0.09 -0.04 1.41 1.38 2q8dA1 ARG 13 H -0.02 -0.07 -0.38 -0.55 8.46 7.44 2q8dA1 ARG 13 HA 0.01 0.13 0.51 -0.75 4.34 4.23 2q8dA1 ARG 13 HB2 -0.02 -0.06 -0.09 -0.04 1.90 1.70 2q8dA1 ARG 13 HB3 -0.02 -0.02 -0.14 -0.04 1.80 1.58 2q8dA1 ARG 13 HG2 -0.02 0.00 -0.01 -0.04 1.67 1.60 2q8dA1 ARG 13 HG3 -0.01 -0.06 0.11 -0.04 1.67 1.67 2q8dA1 ARG 13 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 2q8dA1 ARG 13 HD3 -0.02 0.12 -0.02 -0.04 3.22 3.26 2q8dA1 ILE 14 H 0.02 0.08 0.13 -0.55 8.25 7.93 2q8dA1 ILE 14 HA 0.05 0.20 0.52 -0.75 4.18 4.20 2q8dA1 ILE 14 HB 0.02 -0.05 0.07 -0.04 1.89 1.88 2q8dA1 ILE 14 HG12 0.09 0.12 -0.10 -0.04 1.49 1.56 2q8dA1 ILE 14 HG13 0.08 -0.02 -0.00 -0.04 1.21 1.23 2q8dA1 ILE 14 HG23 0.00 0.02 -0.30 -0.04 0.93 0.62 2q8dA1 ILE 14 HD13 0.10 -0.00 -0.39 -0.04 0.88 0.55 2q8dA1 MET 15 H 0.05 0.22 0.33 -0.55 8.47 8.52 2q8dA1 MET 15 HA -0.11 0.15 0.84 -0.75 4.52 4.64 2q8dA1 MET 15 HB2 0.06 -0.06 0.11 -0.04 2.15 2.21 2q8dA1 MET 15 HB3 -0.47 -0.01 0.03 -0.04 2.03 1.53 2q8dA1 MET 15 HG2 -0.09 -0.03 -0.08 -0.04 2.63 2.39 2q8dA1 MET 15 HG3 -0.02 0.29 -0.05 -0.04 2.56 2.74 2q8dA1 MET 15 HE3 -0.06 -0.03 -0.00 -0.04 2.10 1.97 2q8dA1 THR 16 H -0.25 0.21 0.19 -0.55 8.28 7.88 2q8dA1 THR 16 HA -0.03 0.27 1.04 -0.75 4.39 4.91 2q8dA1 THR 16 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2q8dA1 THR 16 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 2q8dA1 PHE 17 H 0.18 0.67 0.37 -0.55 8.34 9.00 2q8dA1 PHE 17 HA 0.23 0.13 0.93 -0.75 4.62 5.16 2q8dA1 PHE 17 HB2 0.27 0.02 0.10 -0.04 3.15 3.51 2q8dA1 PHE 17 HB3 0.40 -0.05 -0.01 -0.04 3.06 3.36 2q8dA1 PHE 17 HD2 0.22 0.07 -0.09 -0.04 7.28 7.44 2q8dA1 PHE 17 HE2 0.02 0.02 -0.08 -0.04 7.38 7.29 2q8dA1 PHE 17 HZ -0.05 0.04 -0.03 -0.04 7.32 7.24 2q8dA1 TYR 18 H 0.42 0.14 0.04 -0.55 8.29 8.34 2q8dA1 TYR 18 HA 0.01 0.38 0.87 -0.75 4.56 5.07 2q8dA1 TYR 18 HB2 0.04 -0.05 0.15 -0.04 3.06 3.16 2q8dA1 TYR 18 HB3 -0.00 -0.00 0.08 -0.04 2.98 3.02 2q8dA1 TYR 18 HD2 -0.00 -0.01 -0.18 -0.04 7.15 6.91 2q8dA1 TYR 18 HE2 -0.02 -0.00 -0.09 -0.04 6.85 6.69 2q8dA1 PRO 19 HA 0.07 -0.04 0.39 -0.51 4.44 4.35 2q8dA1 PRO 19 HB2 -0.32 0.06 -0.16 -0.04 2.28 1.82 2q8dA1 PRO 19 HB3 -0.81 -0.00 -0.07 -0.04 2.02 1.10 2q8dA1 PRO 19 HG2 -0.50 0.03 -0.04 -0.04 2.03 1.47 2q8dA1 PRO 19 HG3 -0.55 0.02 -0.13 -0.04 2.03 1.33 2q8dA1 PRO 19 HD2 -0.19 0.58 0.06 -0.04 3.68 4.09 2q8dA1 PRO 19 HD3 0.08 -0.00 -0.30 -0.04 3.65 3.38 2q8dA1 THR 20 H 0.01 0.06 0.19 -0.55 8.28 7.99 2q8dA1 THR 20 HA -0.03 0.19 0.69 -0.75 4.39 4.49 2q8dA1 THR 20 HB -0.00 -0.08 0.17 -0.04 4.32 4.36 2q8dA1 THR 20 HG23 0.01 0.05 0.09 -0.04 1.22 1.34 2q8dA1 MET 21 H -0.02 0.18 0.14 -0.55 8.47 8.22 2q8dA1 MET 21 HA -0.02 0.15 0.33 -0.75 4.52 4.23 2q8dA1 MET 21 HB2 0.02 0.03 0.12 -0.04 2.15 2.28 2q8dA1 MET 21 HB3 0.03 -0.03 0.09 -0.04 2.03 2.08 2q8dA1 MET 21 HG2 0.09 0.06 0.00 -0.04 2.63 2.74 2q8dA1 MET 21 HG3 0.08 -0.02 -0.10 -0.04 2.56 2.49 2q8dA1 MET 21 HE3 0.32 0.03 0.01 -0.04 2.10 2.42 2q8dA1 GLU 22 H 0.01 0.06 -0.20 -0.55 8.60 7.92 2q8dA1 GLU 22 HA 0.03 0.11 0.40 -0.75 4.29 4.06 2q8dA1 GLU 22 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 2q8dA1 GLU 22 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 2q8dA1 GLU 22 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 2q8dA1 GLU 22 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2q8dA1 GLU 23 H -0.00 0.06 -0.25 -0.55 8.60 7.87 2q8dA1 GLU 23 HA 0.03 0.07 0.39 -0.75 4.29 4.03 2q8dA1 GLU 23 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 2q8dA1 GLU 23 HB3 0.13 0.04 -0.00 -0.04 1.99 2.12 2q8dA1 GLU 23 HG2 -0.03 0.06 0.01 -0.04 2.34 2.34 2q8dA1 GLU 23 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.23 2q8dA1 PHE 24 H 0.03 0.37 -0.41 -0.55 8.34 7.78 2q8dA1 PHE 24 HA -0.36 0.03 0.23 -0.75 4.62 3.77 2q8dA1 PHE 24 HB2 -0.42 0.08 -0.11 -0.04 3.15 2.65 2q8dA1 PHE 24 HB3 -0.30 0.09 0.02 -0.04 3.06 2.83 2q8dA1 PHE 24 HD2 -0.88 -0.01 -0.13 -0.04 7.28 6.23 2q8dA1 PHE 24 HE2 -2.73 0.01 -0.16 -0.04 7.38 4.46 2q8dA1 PHE 24 HZ -1.81 0.04 -0.15 -0.04 7.32 5.37 2q8dA1 ARG 25 H 0.03 0.33 -0.25 -0.55 8.46 8.02 2q8dA1 ARG 25 HA -0.05 -0.02 0.26 -0.75 4.34 3.78 2q8dA1 ARG 25 HB2 0.02 0.12 0.11 -0.04 1.90 2.11 2q8dA1 ARG 25 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.71 2q8dA1 ARG 25 HG2 0.07 -0.05 0.02 -0.04 1.67 1.66 2q8dA1 ARG 25 HG3 0.08 0.16 0.06 -0.04 1.67 1.92 2q8dA1 ARG 25 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 2q8dA1 ARG 25 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2q8dA1 ASN 26 H 0.00 0.26 -0.29 -0.55 8.53 7.95 2q8dA1 ASN 26 HA -0.05 0.16 0.90 -0.75 4.76 5.01 2q8dA1 ASN 26 HB2 -0.01 0.07 0.06 -0.04 2.88 2.96 2q8dA1 ASN 26 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 2q8dA1 ASN 26 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 2q8dA1 ASN 26 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 2q8dA1 PHE 27 H -0.11 0.30 0.21 -0.55 8.34 8.19 2q8dA1 PHE 27 HA -0.66 0.17 0.24 -0.75 4.62 3.62 2q8dA1 PHE 27 HB2 -1.01 0.01 0.15 -0.04 3.15 2.26 2q8dA1 PHE 27 HB3 -0.58 0.06 0.20 -0.04 3.06 2.70 2q8dA1 PHE 27 HD2 -2.25 0.04 -0.07 -0.04 7.28 4.95 2q8dA1 PHE 27 HE2 -1.57 0.00 -0.11 -0.04 7.38 5.66 2q8dA1 PHE 27 HZ -2.04 0.04 -0.14 -0.04 7.32 5.14 2q8dA1 SER 28 H -0.18 0.18 0.01 -0.55 8.46 7.92 2q8dA1 SER 28 HA -0.55 0.08 0.48 -0.75 4.49 3.74 2q8dA1 SER 28 HB2 -0.12 0.05 0.09 -0.04 3.95 3.93 2q8dA1 SER 28 HB3 -0.15 -0.01 0.05 -0.04 3.93 3.78 2q8dA1 ARG 29 H -0.14 0.11 -0.34 -0.55 8.46 7.54 2q8dA1 ARG 29 HA -0.08 0.05 0.52 -0.75 4.34 4.08 2q8dA1 ARG 29 HB2 -0.05 -0.05 0.08 -0.04 1.90 1.85 2q8dA1 ARG 29 HB3 -0.02 0.20 0.12 -0.04 1.80 2.06 2q8dA1 TYR 30 H -0.05 0.59 -0.08 -0.55 8.29 8.20 2q8dA1 TYR 30 HA -0.02 0.01 0.39 -0.75 4.56 4.18 2q8dA1 TYR 30 HB2 0.01 0.24 0.10 -0.04 3.06 3.37 2q8dA1 TYR 30 HB3 -0.06 0.05 0.02 -0.04 2.98 2.94 2q8dA1 TYR 30 HD2 0.11 0.04 -0.10 -0.04 7.15 7.16 2q8dA1 TYR 30 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.67 2q8dA1 ILE 31 H -0.46 0.42 -0.19 -0.55 8.25 7.46 2q8dA1 ILE 31 HA -0.24 0.07 0.44 -0.75 4.18 3.70 2q8dA1 ILE 31 HB -0.44 0.02 0.13 -0.04 1.89 1.56 2q8dA1 ILE 31 HG12 -1.62 0.26 0.02 -0.04 1.49 0.10 2q8dA1 ILE 31 HG13 -0.92 -0.05 -0.06 -0.04 1.21 0.13 2q8dA1 ILE 31 HG23 -0.13 -0.02 -0.15 -0.04 0.93 0.59 2q8dA1 ILE 31 HD13 -0.55 0.00 -0.10 -0.04 0.88 0.19 2q8dA1 ALA 32 H -0.19 0.48 -0.12 -0.55 8.40 8.02 2q8dA1 ALA 32 HA -0.11 -0.08 0.45 -0.75 4.34 3.85 2q8dA1 ALA 32 HB3 -0.08 0.03 0.15 -0.04 1.41 1.47 2q8dA1 TYR 33 H -0.10 0.48 -0.30 -0.55 8.29 7.83 2q8dA1 TYR 33 HA -0.16 0.04 0.50 -0.75 4.56 4.18 2q8dA1 TYR 33 HB2 -0.19 -0.01 0.05 -0.04 3.06 2.87 2q8dA1 TYR 33 HB3 -0.56 0.10 0.15 -0.04 2.98 2.63 2q8dA1 TYR 33 HD2 -0.58 0.02 -0.06 -0.04 7.15 6.48 2q8dA1 TYR 33 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 2q8dA1 ILE 34 H -0.43 0.59 -0.03 -0.55 8.25 7.82 2q8dA1 ILE 34 HA -0.83 0.07 0.40 -0.75 4.18 3.06 2q8dA1 ILE 34 HB -0.74 -0.05 0.01 -0.04 1.89 1.08 2q8dA1 ILE 34 HG12 -0.20 0.15 0.18 -0.04 1.49 1.58 2q8dA1 ILE 34 HG13 0.05 -0.03 -0.14 -0.04 1.21 1.04 2q8dA1 ILE 34 HG23 -1.23 0.06 -0.01 -0.04 0.93 -0.30 2q8dA1 ILE 34 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.88 2q8dA1 GLU 35 H -0.16 0.52 -0.22 -0.55 8.60 8.19 2q8dA1 GLU 35 HA 0.10 -0.09 0.66 -0.75 4.29 4.20 2q8dA1 GLU 35 HB2 -0.15 0.07 0.12 -0.04 2.09 2.10 2q8dA1 GLU 35 HB3 -0.46 0.01 0.06 -0.04 1.99 1.56 2q8dA1 GLU 35 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.24 2q8dA1 GLU 35 HG3 0.06 0.29 -0.01 -0.04 2.34 2.63 2q8dA1 SER 36 H -0.19 0.44 -0.18 -0.55 8.46 7.99 2q8dA1 SER 36 HA -0.05 0.03 0.50 -0.75 4.49 4.21 2q8dA1 SER 36 HB2 -0.06 -0.07 0.15 -0.04 3.95 3.93 2q8dA1 SER 36 HB3 -0.09 0.05 0.19 -0.04 3.93 4.03 2q8dA1 GLN 37 H -0.19 0.12 -0.74 -0.55 8.47 7.10 2q8dA1 GLN 37 HA -0.06 0.17 0.80 -0.75 4.36 4.51 2q8dA1 GLN 37 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 2q8dA1 GLN 37 HB3 0.06 -0.04 0.12 -0.04 2.02 2.12 2q8dA1 GLN 37 HG2 -0.77 0.18 -0.09 -0.04 2.40 1.68 2q8dA1 GLN 37 HG3 -0.22 -0.07 -0.04 -0.04 2.39 2.02 2q8dA1 GLN 37 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 2q8dA1 GLN 37 HE22 0.06 -0.02 0.02 -0.04 7.69 7.71 2q8dA1 GLY 38 H 0.04 0.38 -0.29 -0.55 8.43 8.02 2q8dA1 GLY 38 HA2 -0.09 0.12 0.30 -0.51 4.01 3.83 2q8dA1 GLY 38 HA3 -0.07 0.16 0.29 -0.51 4.01 3.88 2q8dA1 ALA 39 H 0.05 0.46 -0.03 -0.55 8.40 8.33 2q8dA1 ALA 39 HA 0.03 0.11 0.34 -0.75 4.34 4.07 2q8dA1 ALA 39 HB3 0.28 -0.02 -0.06 -0.04 1.41 1.57 2q8dA1 HIS 40 H -0.10 0.10 -0.29 -0.55 8.41 7.58 2q8dA1 HIS 40 HA -2.09 0.01 0.18 -0.75 4.63 1.98 2q8dA1 HIS 40 HB2 -0.47 0.05 -0.00 -0.04 3.26 2.80 2q8dA1 HIS 40 HB3 -0.77 -0.11 -0.02 -0.04 3.20 2.27 2q8dA1 HIS 40 HD2 -0.03 0.15 -0.14 -0.04 6.97 6.91 2q8dA1 HIS 40 HE1 -0.07 0.18 0.07 -0.04 7.75 7.87 2q8dA1 ARG 41 H -0.60 0.38 -0.51 -0.55 8.46 7.18 2q8dA1 ARG 41 HA -0.23 0.03 0.35 -0.75 4.34 3.74 2q8dA1 ARG 41 HB2 -0.21 0.22 0.14 -0.04 1.90 2.00 2q8dA1 ARG 41 HB3 -0.13 -0.06 0.08 -0.04 1.80 1.65 2q8dA1 ARG 41 HG2 -0.29 -0.09 -0.00 -0.04 1.67 1.24 2q8dA1 ARG 41 HG3 -0.62 -0.08 0.07 -0.04 1.67 1.01 2q8dA1 ARG 41 HD2 -0.13 0.07 0.06 -0.04 3.22 3.18 2q8dA1 ARG 41 HD3 -0.12 0.25 0.14 -0.04 3.22 3.44 2q8dA1 ALA 42 H -0.15 0.36 -0.38 -0.55 8.40 7.68 2q8dA1 ALA 42 HA 0.03 0.32 0.51 -0.75 4.34 4.45 2q8dA1 ALA 42 HB3 0.04 0.05 -0.27 -0.04 1.41 1.19 2q8dA1 GLY 43 H -0.04 0.26 -0.31 -0.55 8.43 7.80 2q8dA1 GLY 43 HA2 0.17 0.02 0.33 -0.51 4.01 4.01 2q8dA1 GLY 43 HA3 0.17 0.23 0.69 -0.51 4.01 4.58 2q8dA1 LEU 44 H 0.20 0.23 -0.33 -0.55 8.37 7.92 2q8dA1 LEU 44 HA 0.10 0.34 0.93 -0.75 4.35 4.96 2q8dA1 LEU 44 HB2 0.15 0.02 -0.41 -0.04 1.64 1.36 2q8dA1 LEU 44 HB3 0.05 -0.07 -0.21 -0.04 1.64 1.37 2q8dA1 LEU 44 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 2q8dA1 LEU 44 HD13 0.07 -0.02 -0.30 -0.04 0.93 0.64 2q8dA1 LEU 44 HD23 -0.67 0.04 -0.15 -0.04 0.89 0.06 2q8dA1 ALA 45 H 0.09 0.68 0.34 -0.55 8.40 8.96 2q8dA1 ALA 45 HA 0.17 0.19 0.77 -0.75 4.34 4.71 2q8dA1 ALA 45 HB3 0.47 -0.01 -0.05 -0.04 1.41 1.78 2q8dA1 LYS 46 H 0.11 0.66 0.35 -0.55 8.42 8.99 2q8dA1 LYS 46 HA -0.01 0.31 1.12 -0.75 4.32 4.99 2q8dA1 LYS 46 HB2 -0.08 -0.01 -0.03 -0.04 1.87 1.71 2q8dA1 LYS 46 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.81 2q8dA1 LYS 46 HG2 -0.07 -0.03 -0.29 -0.04 1.46 1.04 2q8dA1 LYS 46 HG3 -0.08 0.08 -0.04 -0.04 1.46 1.37 2q8dA1 LYS 46 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.49 2q8dA1 LYS 46 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 2q8dA1 LYS 46 HE2 -0.09 -0.08 -0.03 -0.04 2.99 2.75 2q8dA1 LYS 46 HE3 -0.10 -0.03 -0.14 -0.04 2.99 2.69 2q8dA1 VAL 47 H 0.13 0.76 0.26 -0.55 8.24 8.84 2q8dA1 VAL 47 HA 0.13 0.17 1.03 -0.75 4.13 4.71 2q8dA1 VAL 47 HB 0.13 -0.04 0.06 -0.04 2.12 2.23 2q8dA1 VAL 47 HG13 -0.20 -0.01 -0.22 -0.04 0.97 0.51 2q8dA1 VAL 47 HG23 0.43 -0.01 -0.26 -0.04 0.95 1.07 2q8dA1 VAL 48 H -0.25 0.69 0.27 -0.55 8.24 8.40 2q8dA1 VAL 48 HA -0.16 0.14 0.89 -0.75 4.13 4.24 2q8dA1 VAL 48 HB -0.86 -0.04 0.18 -0.04 2.12 1.36 2q8dA1 VAL 48 HG13 -0.16 0.04 -0.04 -0.04 0.97 0.76 2q8dA1 VAL 48 HG23 -0.45 -0.01 -0.06 -0.04 0.95 0.39 2q8dA1 PRO 49 HA -1.08 0.04 0.34 -0.51 4.44 3.23 2q8dA1 PRO 49 HB2 -0.71 0.06 -0.07 -0.04 2.28 1.52 2q8dA1 PRO 49 HB3 -1.12 -0.07 0.00 -0.04 2.02 0.80 2q8dA1 PRO 49 HG2 0.07 0.09 0.06 -0.04 2.03 2.21 2q8dA1 PRO 49 HG3 0.18 -0.03 0.04 -0.04 2.03 2.17 2q8dA1 PRO 49 HD2 -0.07 0.20 0.40 -0.04 3.68 4.17 2q8dA1 PRO 49 HD3 0.06 0.12 0.35 -0.04 3.65 4.14 2q8dA1 PRO 50 HA -0.12 0.06 0.32 -0.51 4.44 4.18 2q8dA1 PRO 50 HB2 -0.07 -0.01 -0.15 -0.04 2.28 2.00 2q8dA1 PRO 50 HB3 -0.09 -0.10 0.05 -0.04 2.02 1.84 2q8dA1 PRO 50 HG2 -0.28 -0.07 -0.12 -0.04 2.03 1.51 2q8dA1 PRO 50 HG3 -0.30 0.23 -0.31 -0.04 2.03 1.61 2q8dA1 PRO 50 HD2 -1.33 0.07 0.04 -0.04 3.68 2.42 2q8dA1 PRO 50 HD3 -1.40 0.13 0.08 -0.04 3.65 2.42 2q8dA1 LYS 51 H -0.01 0.07 0.14 -0.55 8.42 8.07 2q8dA1 LYS 51 HA 0.03 0.18 0.32 -0.75 4.32 4.10 2q8dA1 LYS 51 HB2 0.02 -0.09 0.17 -0.04 1.87 1.93 2q8dA1 LYS 51 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 2q8dA1 LYS 51 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2q8dA1 LYS 51 HG3 0.03 0.07 0.08 -0.04 1.46 1.59 2q8dA1 LYS 51 HD2 0.03 0.02 0.08 -0.04 1.69 1.78 2q8dA1 LYS 51 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 2q8dA1 LYS 51 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 2q8dA1 LYS 51 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 2q8dA1 GLU 52 H 0.03 -0.01 -0.22 -0.55 8.60 7.86 2q8dA1 GLU 52 HA 0.04 0.17 0.62 -0.75 4.29 4.36 2q8dA1 GLU 52 HB2 0.05 0.00 0.19 -0.04 2.09 2.29 2q8dA1 GLU 52 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 2q8dA1 GLU 52 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2q8dA1 GLU 52 HG3 0.03 -0.07 0.06 -0.04 2.34 2.31 2q8dA1 TRP 53 H 0.15 0.64 -0.48 -0.55 7.97 7.73 2q8dA1 TRP 53 HA -0.00 0.02 0.56 -0.75 4.62 4.44 2q8dA1 TRP 53 HB2 -0.10 -0.09 -0.11 -0.04 3.23 2.89 2q8dA1 TRP 53 HB3 -0.20 0.20 -0.06 -0.04 3.23 3.13 2q8dA1 TRP 53 HD1 0.12 -0.03 0.01 -0.04 7.22 7.28 2q8dA1 TRP 53 HE1 0.19 -0.11 -0.06 -0.04 10.20 10.19 2q8dA1 TRP 53 HE3 -0.07 0.11 -0.25 -0.04 7.59 7.33 2q8dA1 TRP 53 HZ2 0.34 0.20 -0.12 -0.04 7.44 7.81 2q8dA1 TRP 53 HZ3 -0.26 0.02 -0.11 -0.04 7.13 6.73 2q8dA1 TRP 53 HH2 0.03 -0.02 -0.09 -0.04 7.19 7.07 2q8dA1 LYS 54 H -0.89 0.21 0.08 -0.55 8.42 7.27 2q8dA1 LYS 54 HA -0.64 0.24 0.74 -0.75 4.32 3.90 2q8dA1 LYS 54 HB2 -0.25 0.08 0.07 -0.04 1.87 1.72 2q8dA1 LYS 54 HB3 -0.18 0.13 -0.16 -0.04 1.79 1.54 2q8dA1 LYS 54 HG2 -0.27 -0.09 -0.15 -0.04 1.46 0.90 2q8dA1 LYS 54 HG3 -0.15 0.06 -0.12 -0.04 1.46 1.20 2q8dA1 LYS 54 HD2 -0.08 0.03 -0.12 -0.04 1.69 1.47 2q8dA1 LYS 54 HD3 -0.16 -0.09 -0.30 -0.04 1.68 1.09 2q8dA1 LYS 54 HE2 -0.13 -0.04 -0.05 -0.04 2.99 2.72 2q8dA1 LYS 54 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.83 2q8dA1 PRO 55 HA -0.64 0.12 0.65 -0.51 4.44 4.07 2q8dA1 PRO 55 HB2 -0.74 -0.04 -0.09 -0.04 2.28 1.38 2q8dA1 PRO 55 HB3 -1.26 0.05 0.07 -0.04 2.02 0.84 2q8dA1 PRO 55 HG2 -0.27 0.04 0.00 -0.04 2.03 1.76 2q8dA1 PRO 55 HG3 -0.88 0.10 -0.01 -0.04 2.03 1.20 2q8dA1 PRO 55 HD2 -0.24 0.13 0.20 -0.04 3.68 3.73 2q8dA1 PRO 55 HD3 -0.58 0.25 0.20 -0.04 3.65 3.48 2q8dA1 ARG 56 H -0.34 0.30 -0.15 -0.55 8.46 7.72 2q8dA1 ARG 56 HA -0.21 0.02 0.67 -0.75 4.34 4.07 2q8dA1 ARG 56 HB2 -0.27 0.14 -0.35 -0.04 1.90 1.38 2q8dA1 ARG 56 HB3 -0.62 -0.01 -0.14 -0.04 1.80 0.99 2q8dA1 ARG 56 HG2 -0.43 -0.19 -0.10 -0.04 1.67 0.91 2q8dA1 ARG 56 HG3 -0.21 -0.03 0.09 -0.04 1.67 1.48 2q8dA1 ARG 56 HD2 -0.29 -0.00 -0.07 -0.04 3.22 2.82 2q8dA1 ARG 56 HD3 -0.54 -0.05 -0.12 -0.04 3.22 2.46 2q8dA1 ALA 57 H -0.14 0.12 0.11 -0.55 8.40 7.95 2q8dA1 ALA 57 HA -0.12 0.11 0.47 -0.75 4.34 4.05 2q8dA1 ALA 57 HB3 -0.07 0.00 0.09 -0.04 1.41 1.39 2q8dA1 SER 58 H -0.25 0.18 -0.00 -0.55 8.46 7.84 2q8dA1 SER 58 HA -0.18 0.19 0.44 -0.75 4.49 4.19 2q8dA1 SER 58 HB2 -0.04 0.02 0.10 -0.04 3.95 3.98 2q8dA1 SER 58 HB3 -0.07 0.15 -0.28 -0.04 3.93 3.69 2q8dA1 TYR 59 H 0.06 0.25 0.05 -0.55 8.29 8.09 2q8dA1 TYR 59 HA -0.00 0.19 0.79 -0.75 4.56 4.78 2q8dA1 TYR 59 HB2 -0.27 0.05 0.08 -0.04 3.06 2.88 2q8dA1 TYR 59 HB3 -0.13 0.00 0.13 -0.04 2.98 2.94 2q8dA1 TYR 59 HD2 0.09 -0.01 -0.05 -0.04 7.15 7.14 2q8dA1 TYR 59 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 2q8dA1 ASP 60 H -0.02 0.17 -0.36 -0.55 8.40 7.65 2q8dA1 ASP 60 HA 0.00 0.20 0.55 -0.75 4.63 4.63 2q8dA1 ASP 60 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 2q8dA1 ASP 60 HB3 -0.01 0.05 0.06 -0.04 2.70 2.77 2q8dA1 ASP 61 H 0.01 0.12 -0.15 -0.55 8.40 7.84 2q8dA1 ASP 61 HA 0.01 0.22 0.73 -0.75 4.63 4.83 2q8dA1 ASP 61 HB2 0.01 0.04 0.14 -0.04 2.71 2.85 2q8dA1 ASP 61 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 2q8dA1 ILE 62 H 0.06 0.24 -0.38 -0.55 8.25 7.63 2q8dA1 ILE 62 HA 0.07 0.22 0.50 -0.75 4.18 4.21 2q8dA1 ILE 62 HB 0.18 0.05 0.07 -0.04 1.89 2.15 2q8dA1 ILE 62 HG12 0.27 0.06 -0.03 -0.04 1.49 1.75 2q8dA1 ILE 62 HG13 0.17 0.01 -0.24 -0.04 1.21 1.11 2q8dA1 ILE 62 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 2q8dA1 ILE 62 HD13 0.48 0.00 -0.08 -0.04 0.88 1.24 2q8dA1 ASP 63 H 0.04 0.18 -0.28 -0.55 8.40 7.79 2q8dA1 ASP 63 HA 0.05 0.06 0.28 -0.75 4.63 4.26 2q8dA1 ASP 63 HB2 0.01 0.05 0.01 -0.04 2.71 2.75 2q8dA1 ASP 63 HB3 0.01 -0.03 0.02 -0.04 2.70 2.67 2q8dA1 ASP 64 H 0.02 0.16 -0.40 -0.55 8.40 7.63 2q8dA1 ASP 64 HA -0.01 0.09 0.56 -0.75 4.63 4.52 2q8dA1 ASP 64 HB2 0.01 0.07 0.01 -0.04 2.71 2.76 2q8dA1 ASP 64 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2q8dA1 LEU 65 H 0.00 0.27 -0.27 -0.55 8.37 7.83 2q8dA1 LEU 65 HA -0.01 0.07 0.57 -0.75 4.35 4.23 2q8dA1 LEU 65 HB2 0.03 -0.04 0.09 -0.04 1.64 1.69 2q8dA1 LEU 65 HB3 -0.00 0.17 0.14 -0.04 1.64 1.90 2q8dA1 LEU 65 HG -0.02 0.15 -0.22 -0.04 1.64 1.51 2q8dA1 LEU 65 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 2q8dA1 LEU 65 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.85 2q8dA1 VAL 66 H -0.02 0.13 0.17 -0.55 8.24 7.97 2q8dA1 VAL 66 HA -0.06 0.14 0.64 -0.75 4.13 4.09 2q8dA1 VAL 66 HB -0.02 -0.02 0.06 -0.04 2.12 2.11 2q8dA1 VAL 66 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 2q8dA1 VAL 66 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 2q8dA1 ILE 67 H -0.08 0.85 0.30 -0.55 8.25 8.77 2q8dA1 ILE 67 HA -0.08 0.15 0.73 -0.75 4.18 4.22 2q8dA1 ILE 67 HB -0.10 0.03 0.18 -0.04 1.89 1.96 2q8dA1 ILE 67 HG12 -0.29 0.03 -0.08 -0.04 1.49 1.11 2q8dA1 ILE 67 HG13 -0.32 -0.05 -0.32 -0.04 1.21 0.48 2q8dA1 ILE 67 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.64 2q8dA1 ILE 67 HD13 -0.51 -0.00 -0.14 -0.04 0.88 0.19 2q8dA1 PRO 68 HA -0.02 0.01 0.34 -0.51 4.44 4.26 2q8dA1 PRO 68 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.26 2q8dA1 PRO 68 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 2q8dA1 PRO 68 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2q8dA1 PRO 68 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.98 2q8dA1 PRO 68 HD2 -0.07 0.14 0.11 -0.04 3.68 3.81 2q8dA1 PRO 68 HD3 -0.05 0.30 0.12 -0.04 3.65 3.98 2q8dA1 ALA 69 H -0.06 0.07 -0.37 -0.55 8.40 7.50 2q8dA1 ALA 69 HA -0.02 0.29 0.75 -0.75 4.34 4.61 2q8dA1 ALA 69 HB3 -0.04 -0.00 -0.00 -0.04 1.41 1.33 2q8dA1 PRO 70 HA -0.01 0.11 0.70 -0.51 4.44 4.73 2q8dA1 PRO 70 HB2 0.10 0.01 -0.16 -0.04 2.28 2.18 2q8dA1 PRO 70 HB3 0.07 -0.05 -0.02 -0.04 2.02 1.97 2q8dA1 PRO 70 HG2 0.04 0.05 -0.21 -0.04 2.03 1.87 2q8dA1 PRO 70 HG3 0.04 -0.03 -0.06 -0.04 2.03 1.94 2q8dA1 PRO 70 HD2 0.00 0.25 -0.34 -0.04 3.68 3.55 2q8dA1 PRO 70 HD3 -0.02 0.20 -0.23 -0.04 3.65 3.56 2q8dA1 ILE 71 H 0.08 0.49 0.36 -0.55 8.25 8.63 2q8dA1 ILE 71 HA 0.05 0.27 1.15 -0.75 4.18 4.88 2q8dA1 ILE 71 HB 0.05 -0.03 -0.20 -0.04 1.89 1.66 2q8dA1 ILE 71 HG12 0.12 -0.04 -0.17 -0.04 1.49 1.36 2q8dA1 ILE 71 HG13 0.08 -0.00 -0.13 -0.04 1.21 1.12 2q8dA1 ILE 71 HG23 0.01 0.03 -0.20 -0.04 0.93 0.72 2q8dA1 ILE 71 HD13 0.07 0.04 0.07 -0.04 0.88 1.01 2q8dA1 GLN 72 H 0.05 0.90 0.36 -0.55 8.47 9.23 2q8dA1 GLN 72 HA 0.05 0.32 0.97 -0.75 4.36 4.95 2q8dA1 GLN 72 HB2 0.04 -0.06 0.04 -0.04 2.15 2.13 2q8dA1 GLN 72 HB3 0.05 -0.10 0.14 -0.04 2.02 2.06 2q8dA1 GLN 72 HG2 0.05 -0.06 -0.27 -0.04 2.40 2.07 2q8dA1 GLN 72 HG3 0.03 0.26 -0.22 -0.04 2.39 2.43 2q8dA1 GLN 72 HE21 0.10 -0.14 -0.05 -0.04 6.97 6.83 2q8dA1 GLN 72 HE22 0.10 0.57 -0.03 -0.04 7.69 8.29 2q8dA1 GLN 73 H 0.03 0.70 0.16 -0.55 8.47 8.81 2q8dA1 GLN 73 HA 0.06 0.15 0.67 -0.75 4.36 4.48 2q8dA1 GLN 73 HB2 -0.03 0.08 0.19 -0.04 2.15 2.35 2q8dA1 GLN 73 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.91 2q8dA1 GLN 73 HG2 0.09 -0.03 -0.20 -0.04 2.40 2.23 2q8dA1 GLN 73 HG3 0.07 0.07 -0.06 -0.04 2.39 2.42 2q8dA1 GLN 73 HE21 0.14 0.32 0.09 -0.04 6.97 7.47 2q8dA1 GLN 73 HE22 0.19 -0.02 -0.05 -0.04 7.69 7.77 2q8dA1 LEU 74 H 0.08 0.62 0.32 -0.55 8.37 8.84 2q8dA1 LEU 74 HA 0.03 0.13 0.79 -0.75 4.35 4.55 2q8dA1 LEU 74 HB2 0.10 0.07 0.21 -0.04 1.64 1.99 2q8dA1 LEU 74 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 2q8dA1 LEU 74 HG 0.02 -0.07 -0.01 -0.04 1.64 1.55 2q8dA1 LEU 74 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 2q8dA1 LEU 74 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 2q8dA1 VAL 75 H -0.01 0.32 0.19 -0.55 8.24 8.19 2q8dA1 VAL 75 HA 0.09 0.15 0.82 -0.75 4.13 4.44 2q8dA1 VAL 75 HB -0.18 0.14 -0.01 -0.04 2.12 2.02 2q8dA1 VAL 75 HG13 -0.14 -0.04 -0.36 -0.04 0.97 0.38 2q8dA1 VAL 75 HG23 -0.14 0.02 -0.19 -0.04 0.95 0.61 2q8dA1 THR 76 H 0.21 0.66 0.34 -0.55 8.28 8.94 2q8dA1 THR 76 HA 0.11 0.17 0.98 -0.75 4.39 4.90 2q8dA1 THR 76 HB 0.12 0.02 -0.00 -0.04 4.32 4.42 2q8dA1 THR 76 HG23 0.35 0.05 0.13 -0.04 1.22 1.71 2q8dA1 GLY 77 H 0.13 0.25 0.22 -0.55 8.43 8.49 2q8dA1 GLY 77 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2q8dA1 GLY 77 HA3 -0.02 0.30 1.06 -0.51 4.01 4.83 2q8dA1 GLN 78 H -0.42 0.54 0.31 -0.55 8.47 8.35 2q8dA1 GLN 78 HA -0.05 0.08 0.55 -0.75 4.36 4.19 2q8dA1 GLN 78 HB2 -0.04 -0.05 0.12 -0.04 2.15 2.13 2q8dA1 GLN 78 HB3 -0.01 0.13 -0.07 -0.04 2.02 2.03 2q8dA1 GLN 78 HG2 -0.09 -0.04 -0.10 -0.04 2.40 2.13 2q8dA1 GLN 78 HG3 -0.14 0.03 -0.15 -0.04 2.39 2.09 2q8dA1 GLN 78 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2q8dA1 GLN 78 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2q8dA1 SER 79 H -0.05 0.18 0.15 -0.55 8.46 8.19 2q8dA1 SER 79 HA -0.07 0.03 0.36 -0.75 4.49 4.05 2q8dA1 SER 79 HB2 -0.09 0.01 0.10 -0.04 3.95 3.92 2q8dA1 SER 79 HB3 -0.11 -0.04 -0.25 -0.04 3.93 3.49 2q8dA1 GLY 80 H -0.06 0.10 -0.11 -0.55 8.43 7.81 2q8dA1 GLY 80 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 2q8dA1 GLY 80 HA3 -0.20 0.03 0.33 -0.51 4.01 3.65 2q8dA1 LEU 81 H -0.65 0.46 -0.52 -0.55 8.37 7.13 2q8dA1 LEU 81 HA -0.15 0.25 1.03 -0.75 4.35 4.73 2q8dA1 LEU 81 HB2 -0.46 0.01 0.16 -0.04 1.64 1.32 2q8dA1 LEU 81 HB3 -0.29 0.01 0.01 -0.04 1.64 1.33 2q8dA1 LEU 81 HG -0.69 0.03 -0.06 -0.04 1.64 0.88 2q8dA1 LEU 81 HD13 -1.29 0.00 0.03 -0.04 0.93 -0.37 2q8dA1 LEU 81 HD23 -0.71 0.01 -0.01 -0.04 0.89 0.14 2q8dA1 PHE 82 H 0.26 0.66 0.30 -0.55 8.34 9.00 2q8dA1 PHE 82 HA 0.11 0.25 1.04 -0.75 4.62 5.26 2q8dA1 PHE 82 HB2 0.11 -0.09 -0.15 -0.04 3.15 2.98 2q8dA1 PHE 82 HB3 0.04 0.07 -0.20 -0.04 3.06 2.94 2q8dA1 PHE 82 HD2 0.13 0.05 -0.56 -0.04 7.28 6.86 2q8dA1 PHE 82 HE2 0.08 0.02 -0.35 -0.04 7.38 7.10 2q8dA1 PHE 82 HZ 0.03 -0.04 -0.15 -0.04 7.32 7.13 2q8dA1 THR 83 H 0.23 0.67 0.37 -0.55 8.28 9.00 2q8dA1 THR 83 HA -0.02 0.33 0.99 -0.75 4.39 4.94 2q8dA1 THR 83 HB 0.14 -0.04 0.16 -0.04 4.32 4.54 2q8dA1 THR 83 HG23 -0.40 -0.01 -0.11 -0.04 1.22 0.66 2q8dA1 GLN 84 H -0.06 0.79 0.30 -0.55 8.47 8.95 2q8dA1 GLN 84 HA 0.05 0.17 0.83 -0.75 4.36 4.66 2q8dA1 GLN 84 HB2 0.00 -0.06 -0.12 -0.04 2.15 1.93 2q8dA1 GLN 84 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2q8dA1 GLN 84 HG2 0.02 -0.00 -0.36 -0.04 2.40 2.02 2q8dA1 GLN 84 HG3 -0.00 0.03 -0.25 -0.04 2.39 2.12 2q8dA1 GLN 84 HE21 0.03 0.06 -0.14 -0.04 6.97 6.88 2q8dA1 GLN 84 HE22 0.03 0.08 -0.08 -0.04 7.69 7.67 2q8dA1 TYR 85 H 0.22 1.01 0.36 -0.55 8.29 9.33 2q8dA1 TYR 85 HA 0.03 0.11 0.96 -0.75 4.56 4.90 2q8dA1 TYR 85 HB2 0.02 0.05 0.19 -0.04 3.06 3.28 2q8dA1 TYR 85 HB3 0.02 -0.03 -0.01 -0.04 2.98 2.92 2q8dA1 TYR 85 HD2 0.03 0.11 0.00 -0.04 7.15 7.24 2q8dA1 TYR 85 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 2q8dA1 ASN 86 H 0.09 0.15 0.14 -0.55 8.53 8.37 2q8dA1 ASN 86 HA 0.08 0.25 0.77 -0.75 4.76 5.11 2q8dA1 ASN 86 HB2 0.05 -0.03 0.15 -0.04 2.88 3.00 2q8dA1 ASN 86 HB3 0.05 -0.01 -0.10 -0.04 2.79 2.68 2q8dA1 ASN 86 HD21 0.05 0.04 -0.06 -0.04 7.03 7.03 2q8dA1 ASN 86 HD22 0.04 -0.04 -0.03 -0.04 7.74 7.66 2q8dA1 ILE 87 H 0.07 0.89 0.35 -0.55 8.25 9.01 2q8dA1 ILE 87 HA 0.05 0.11 0.95 -0.75 4.18 4.54 2q8dA1 ILE 87 HB 0.05 -0.02 0.18 -0.04 1.89 2.05 2q8dA1 ILE 87 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.38 2q8dA1 ILE 87 HG13 0.07 0.08 -0.14 -0.04 1.21 1.17 2q8dA1 ILE 87 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 2q8dA1 ILE 87 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 2q8dA1 GLN 88 H 0.03 0.14 0.13 -0.55 8.47 8.23 2q8dA1 GLN 88 HA 0.03 0.20 0.72 -0.75 4.36 4.55 2q8dA1 GLN 88 HB2 0.02 -0.03 0.07 -0.04 2.15 2.16 2q8dA1 GLN 88 HB3 0.02 -0.08 0.13 -0.04 2.02 2.04 2q8dA1 GLN 88 HG2 0.01 0.19 -0.13 -0.04 2.40 2.43 2q8dA1 GLN 88 HG3 0.00 0.08 -0.06 -0.04 2.39 2.38 2q8dA1 GLN 88 HE21 0.00 -0.08 -0.00 -0.04 6.97 6.85 2q8dA1 GLN 88 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 2q8dA1 LYS 89 H 0.03 0.78 0.33 -0.55 8.42 9.01 2q8dA1 LYS 89 HA 0.02 0.06 0.73 -0.75 4.32 4.37 2q8dA1 LYS 89 HB2 0.04 0.07 -0.10 -0.04 1.87 1.84 2q8dA1 LYS 89 HB3 0.03 -0.10 0.07 -0.04 1.79 1.75 2q8dA1 LYS 89 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 2q8dA1 LYS 89 HG3 0.04 -0.03 -0.18 -0.04 1.46 1.25 2q8dA1 LYS 89 HD2 0.03 0.02 -0.19 -0.04 1.69 1.50 2q8dA1 LYS 89 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 2q8dA1 LYS 89 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2q8dA1 LYS 89 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2q8dA1 LYS 90 H 0.02 0.04 0.11 -0.55 8.42 8.03 2q8dA1 LYS 90 HA 0.01 0.10 0.52 -0.75 4.32 4.19 2q8dA1 LYS 90 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 2q8dA1 LYS 90 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 2q8dA1 LYS 90 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 2q8dA1 LYS 90 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 2q8dA1 LYS 90 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2q8dA1 LYS 90 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2q8dA1 LYS 90 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2q8dA1 LYS 90 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2q8dA1 ALA 91 H 0.00 0.03 0.18 -0.55 8.40 8.06 2q8dA1 ALA 91 HA -0.01 0.23 0.34 -0.75 4.34 4.15 2q8dA1 ALA 91 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2q8dA1 MET 92 H -0.01 0.53 0.32 -0.55 8.47 8.76 2q8dA1 MET 92 HA 0.00 0.07 0.65 -0.75 4.52 4.49 2q8dA1 MET 92 HB2 0.03 -0.14 0.12 -0.04 2.15 2.11 2q8dA1 MET 92 HB3 0.03 0.18 -0.18 -0.04 2.03 2.02 2q8dA1 MET 92 HG2 0.06 -0.00 -0.02 -0.04 2.63 2.62 2q8dA1 MET 92 HG3 0.10 0.11 -0.17 -0.04 2.56 2.56 2q8dA1 MET 92 HE3 0.03 -0.01 -0.24 -0.04 2.10 1.84 2q8dA1 THR 93 H -0.00 0.07 0.16 -0.55 8.28 7.95 2q8dA1 THR 93 HA -0.05 0.29 0.66 -0.75 4.39 4.54 2q8dA1 THR 93 HB -0.02 0.14 0.21 -0.04 4.32 4.61 2q8dA1 THR 93 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2q8dA1 VAL 94 H -0.09 0.52 0.18 -0.55 8.24 8.30 2q8dA1 VAL 94 HA -0.14 0.09 0.53 -0.75 4.13 3.85 2q8dA1 VAL 94 HB -0.04 0.05 0.15 -0.04 2.12 2.25 2q8dA1 VAL 94 HG13 0.19 -0.02 -0.16 -0.04 0.97 0.94 2q8dA1 VAL 94 HG23 -0.58 0.06 -0.03 -0.04 0.95 0.35 2q8dA1 ARG 95 H -0.00 0.54 0.09 -0.55 8.46 8.54 2q8dA1 ARG 95 HA -0.01 0.05 0.46 -0.75 4.34 4.07 2q8dA1 GLU 96 H 0.01 0.07 -0.29 -0.55 8.60 7.84 2q8dA1 GLU 96 HA -0.01 0.06 0.41 -0.75 4.29 4.00 2q8dA1 GLU 96 HB2 0.02 0.01 0.13 -0.04 2.09 2.22 2q8dA1 GLU 96 HB3 0.01 0.08 0.04 -0.04 1.99 2.09 2q8dA1 GLU 96 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 2q8dA1 GLU 96 HG3 0.00 -0.08 0.04 -0.04 2.34 2.26 2q8dA1 PHE 97 H 0.13 0.35 -0.34 -0.55 8.34 7.93 2q8dA1 PHE 97 HA -0.03 0.08 0.50 -0.75 4.62 4.42 2q8dA1 PHE 97 HB2 -0.04 0.07 0.04 -0.04 3.15 3.18 2q8dA1 PHE 97 HB3 0.00 0.06 0.14 -0.04 3.06 3.22 2q8dA1 PHE 97 HD2 0.24 -0.01 -0.18 -0.04 7.28 7.29 2q8dA1 PHE 97 HE2 0.29 0.10 -0.43 -0.04 7.38 7.29 2q8dA1 PHE 97 HZ 0.24 0.10 -0.18 -0.04 7.32 7.44 2q8dA1 ARG 98 H 0.01 0.75 0.04 -0.55 8.46 8.71 2q8dA1 ARG 98 HA -0.62 0.04 0.45 -0.75 4.34 3.46 2q8dA1 ARG 98 HB2 -0.60 0.02 0.08 -0.04 1.90 1.35 2q8dA1 ARG 98 HB3 -0.22 0.02 0.12 -0.04 1.80 1.67 2q8dA1 ARG 98 HG2 -0.33 0.01 -0.21 -0.04 1.67 1.09 2q8dA1 ARG 98 HG3 -1.11 -0.03 0.03 -0.04 1.67 0.52 2q8dA1 ARG 98 HD2 -0.13 -0.01 -0.04 -0.04 3.22 3.00 2q8dA1 ARG 98 HD3 -0.18 -0.01 -0.04 -0.04 3.22 2.94 2q8dA1 LYS 99 H -0.11 0.53 -0.16 -0.55 8.42 8.12 2q8dA1 LYS 99 HA -0.08 0.01 0.41 -0.75 4.32 3.90 2q8dA1 LYS 99 HB2 -0.05 0.00 0.10 -0.04 1.87 1.89 2q8dA1 LYS 99 HB3 -0.05 0.09 0.11 -0.04 1.79 1.90 2q8dA1 LYS 99 HG2 -0.02 0.02 -0.15 -0.04 1.46 1.26 2q8dA1 LYS 99 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 2q8dA1 ILE 100 H -0.12 0.36 -0.24 -0.55 8.25 7.69 2q8dA1 ILE 100 HA 0.01 -0.02 0.45 -0.75 4.18 3.86 2q8dA1 ILE 100 HB -0.28 0.14 0.16 -0.04 1.89 1.87 2q8dA1 ILE 100 HG12 -0.00 -0.07 0.03 -0.04 1.49 1.41 2q8dA1 ILE 100 HG13 -0.05 -0.01 0.08 -0.04 1.21 1.19 2q8dA1 ILE 100 HG23 -0.29 -0.01 -0.10 -0.04 0.93 0.49 2q8dA1 ILE 100 HD13 -0.05 -0.00 -0.02 -0.04 0.88 0.76 2q8dA1 ALA 101 H -0.30 0.48 -0.13 -0.55 8.40 7.90 2q8dA1 ALA 101 HA -0.08 0.09 0.43 -0.75 4.34 4.03 2q8dA1 ALA 101 HB3 -0.14 -0.02 0.13 -0.04 1.41 1.34 2q8dA1 ASN 102 H -0.08 0.51 -0.17 -0.55 8.53 8.24 2q8dA1 ASN 102 HA 0.05 0.07 0.69 -0.75 4.76 4.81 2q8dA1 ASN 102 HB2 -0.05 0.08 0.07 -0.04 2.88 2.94 2q8dA1 ASN 102 HB3 -0.00 -0.07 0.13 -0.04 2.79 2.80 2q8dA1 ASN 102 HD21 -0.08 -0.08 -0.00 -0.04 7.03 6.83 2q8dA1 ASN 102 HD22 -0.09 -0.02 -0.03 -0.04 7.74 7.56 2q8dA1 SER 103 H 0.03 0.26 -0.40 -0.55 8.46 7.80 2q8dA1 SER 103 HA 0.01 -0.00 0.53 -0.75 4.49 4.28 2q8dA1 SER 103 HB2 0.03 -0.14 0.12 -0.04 3.95 3.92 2q8dA1 SER 103 HB3 0.04 0.17 0.17 -0.04 3.93 4.26 2q8dA1 ASP 104 H 0.00 0.10 0.18 -0.55 8.40 8.14 2q8dA1 ASP 104 HA -0.00 0.11 0.27 -0.75 4.63 4.26 2q8dA1 ASP 104 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 2q8dA1 ASP 104 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 2q8dA1 LYS 105 H -0.05 -0.03 -0.29 -0.55 8.42 7.49 2q8dA1 LYS 105 HA -0.14 0.05 0.43 -0.75 4.32 3.91 2q8dA1 LYS 105 HB2 -0.18 -0.09 0.07 -0.04 1.87 1.63 2q8dA1 LYS 105 HB3 -0.31 -0.00 0.04 -0.04 1.79 1.47 2q8dA1 LYS 105 HG2 -1.19 0.13 -0.22 -0.04 1.46 0.13 2q8dA1 LYS 105 HG3 -0.34 -0.01 0.03 -0.04 1.46 1.09 2q8dA1 LYS 105 HD2 -0.18 -0.07 -0.01 -0.04 1.69 1.39 2q8dA1 LYS 105 HD3 -0.36 0.01 -0.04 -0.04 1.68 1.25 2q8dA1 LYS 105 HE2 -0.31 0.09 -0.06 -0.04 2.99 2.67 2q8dA1 LYS 105 HE3 -0.15 -0.04 -0.01 -0.04 2.99 2.75 2q8dA1 TYR 106 H 0.06 0.24 -0.18 -0.55 8.29 7.85 2q8dA1 TYR 106 HA 0.12 0.23 0.73 -0.75 4.56 4.89 2q8dA1 TYR 106 HB2 0.01 0.27 0.13 -0.04 3.06 3.43 2q8dA1 TYR 106 HB3 0.05 -0.08 0.13 -0.04 2.98 3.04 2q8dA1 TYR 106 HD2 0.01 0.11 -0.00 -0.04 7.15 7.22 2q8dA1 TYR 106 HE2 -0.00 0.09 -0.15 -0.04 6.85 6.75 2q8dA1 CYS 107 H 0.10 0.17 -0.17 -0.55 8.50 8.05 2q8dA1 CYS 107 HA 0.17 0.11 0.48 -0.75 4.58 4.58 2q8dA1 CYS 107 HB2 0.04 -0.15 0.12 -0.04 2.97 2.94 2q8dA1 CYS 107 HB3 0.06 0.02 -0.12 -0.04 2.97 2.89 2q8dA1 THR 108 H 0.04 -0.04 0.22 -0.55 8.28 7.96 2q8dA1 THR 108 HA -0.94 0.13 0.57 -0.75 4.39 3.40 2q8dA1 THR 108 HB -0.06 -0.12 0.10 -0.04 4.32 4.19 2q8dA1 THR 108 HG23 -0.30 0.05 0.04 -0.04 1.22 0.96 2q8dA1 PRO 109 HA -0.16 0.05 0.60 -0.51 4.44 4.41 2q8dA1 PRO 109 HB2 -0.15 0.06 0.01 -0.04 2.28 2.16 2q8dA1 PRO 109 HB3 -0.16 0.05 0.11 -0.04 2.02 1.97 2q8dA1 PRO 109 HG2 -0.62 -0.06 0.03 -0.04 2.03 1.33 2q8dA1 PRO 109 HG3 -0.37 0.05 0.04 -0.04 2.03 1.71 2q8dA1 PRO 109 HD2 -2.20 0.02 0.25 -0.04 3.68 1.71 2q8dA1 PRO 109 HD3 -1.25 0.30 0.19 -0.04 3.65 2.86 2q8dA1 ARG 110 H -0.06 0.06 0.13 -0.55 8.46 8.05 2q8dA1 ARG 110 HA -0.02 0.09 0.50 -0.75 4.34 4.15 2q8dA1 ARG 110 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 2q8dA1 ARG 110 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.68 2q8dA1 ARG 110 HG2 -0.06 0.01 0.06 -0.04 1.67 1.64 2q8dA1 ARG 110 HG3 -0.04 0.06 0.04 -0.04 1.67 1.69 2q8dA1 ARG 110 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 2q8dA1 ARG 110 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.13 2q8dA1 TYR 111 H -0.16 0.28 0.17 -0.55 8.29 8.04 2q8dA1 TYR 111 HA -0.03 0.03 0.41 -0.75 4.56 4.21 2q8dA1 TYR 111 HB2 -0.04 -0.20 0.01 -0.04 3.06 2.79 2q8dA1 TYR 111 HB3 -0.11 0.31 -0.35 -0.04 2.98 2.79 2q8dA1 TYR 111 HD2 -0.07 0.15 -0.32 -0.04 7.15 6.87 2q8dA1 TYR 111 HE2 0.03 -0.04 -0.25 -0.04 6.85 6.55 2q8dA1 SER 112 H 0.13 0.07 0.14 -0.55 8.46 8.25 2q8dA1 SER 112 HA -0.07 0.18 0.64 -0.75 4.49 4.49 2q8dA1 SER 112 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 2q8dA1 SER 112 HB3 0.07 -0.07 0.17 -0.04 3.93 4.06 2q8dA1 GLU 113 H 0.24 0.08 0.17 -0.55 8.60 8.54 2q8dA1 GLU 113 HA 0.24 0.30 0.86 -0.75 4.29 4.94 2q8dA1 GLU 113 HB2 0.19 0.00 0.11 -0.04 2.09 2.35 2q8dA1 GLU 113 HB3 0.13 0.13 -0.16 -0.04 1.99 2.05 2q8dA1 GLU 113 HG2 0.14 -0.10 0.05 -0.04 2.34 2.39 2q8dA1 GLU 113 HG3 0.16 -0.17 -0.11 -0.04 2.34 2.18 2q8dA1 PHE 114 H 0.39 0.25 0.13 -0.55 8.34 8.56 2q8dA1 PHE 114 HA 0.10 0.12 0.30 -0.75 4.62 4.38 2q8dA1 PHE 114 HB2 0.18 0.08 0.09 -0.04 3.15 3.47 2q8dA1 PHE 114 HB3 0.15 -0.01 0.11 -0.04 3.06 3.27 2q8dA1 PHE 114 HD2 0.19 -0.00 -0.11 -0.04 7.28 7.32 2q8dA1 PHE 114 HE2 0.13 0.04 -0.11 -0.04 7.38 7.41 2q8dA1 PHE 114 HZ 0.15 0.07 -0.11 -0.04 7.32 7.39 2q8dA1 GLU 115 H 0.24 0.10 -0.23 -0.55 8.60 8.16 2q8dA1 GLU 115 HA -0.10 0.10 0.31 -0.75 4.29 3.85 2q8dA1 GLU 115 HB2 0.15 -0.04 0.04 -0.04 2.09 2.20 2q8dA1 GLU 115 HB3 0.10 0.07 -0.04 -0.04 1.99 2.08 2q8dA1 GLU 115 HG2 0.22 0.05 0.01 -0.04 2.34 2.57 2q8dA1 GLU 115 HG3 0.38 -0.04 -0.01 -0.04 2.34 2.62 2q8dA1 GLU 116 H 0.06 0.23 -0.22 -0.55 8.60 8.13 2q8dA1 GLU 116 HA 0.03 0.10 0.57 -0.75 4.29 4.23 2q8dA1 GLU 116 HB2 0.09 -0.06 0.14 -0.04 2.09 2.22 2q8dA1 GLU 116 HB3 0.15 0.05 0.18 -0.04 1.99 2.32 2q8dA1 GLU 116 HG2 0.05 0.13 -0.13 -0.04 2.34 2.35 2q8dA1 GLU 116 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 2q8dA1 LEU 117 H -0.24 0.27 -0.08 -0.55 8.37 7.77 2q8dA1 LEU 117 HA -0.35 0.12 0.41 -0.75 4.35 3.78 2q8dA1 LEU 117 HB2 -1.66 -0.02 -0.01 -0.04 1.64 -0.09 2q8dA1 LEU 117 HB3 -0.60 0.03 0.08 -0.04 1.64 1.12 2q8dA1 LEU 117 HG -0.17 -0.01 -0.15 -0.04 1.64 1.27 2q8dA1 LEU 117 HD13 -0.97 0.03 0.00 -0.04 0.93 -0.05 2q8dA1 LEU 117 HD23 -0.76 -0.01 -0.06 -0.04 0.89 0.03 2q8dA1 GLU 118 H -0.42 0.71 -0.06 -0.55 8.60 8.28 2q8dA1 GLU 118 HA -0.11 0.06 0.42 -0.75 4.29 3.91 2q8dA1 GLU 118 HB2 -0.87 -0.01 0.00 -0.04 2.09 1.18 2q8dA1 GLU 118 HB3 -0.29 0.02 0.06 -0.04 1.99 1.74 2q8dA1 GLU 118 HG2 0.45 -0.01 -0.26 -0.04 2.34 2.48 2q8dA1 GLU 118 HG3 0.63 0.01 -0.02 -0.04 2.34 2.92 2q8dA1 ARG 119 H -0.00 0.40 -0.28 -0.55 8.46 8.02 2q8dA1 ARG 119 HA 0.18 0.00 0.52 -0.75 4.34 4.29 2q8dA1 ARG 119 HB2 0.04 0.10 0.23 -0.04 1.90 2.23 2q8dA1 ARG 119 HB3 0.07 -0.03 -0.02 -0.04 1.80 1.79 2q8dA1 ARG 119 HG2 0.10 -0.06 0.04 -0.04 1.67 1.71 2q8dA1 ARG 119 HG3 0.08 0.15 0.08 -0.04 1.67 1.94 2q8dA1 ARG 119 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 2q8dA1 ARG 119 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 2q8dA1 LYS 120 H 0.02 0.53 -0.11 -0.55 8.42 8.30 2q8dA1 LYS 120 HA 0.07 0.01 0.50 -0.75 4.32 4.15 2q8dA1 LYS 120 HB2 0.02 0.12 0.17 -0.04 1.87 2.14 2q8dA1 LYS 120 HB3 0.16 0.03 0.01 -0.04 1.79 1.94 2q8dA1 LYS 120 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 2q8dA1 LYS 120 HG3 0.01 0.04 0.05 -0.04 1.46 1.51 2q8dA1 LYS 120 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.50 2q8dA1 LYS 120 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 2q8dA1 LYS 120 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2q8dA1 LYS 120 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 2q8dA1 TYR 121 H 0.05 0.35 -0.32 -0.55 8.29 7.82 2q8dA1 TYR 121 HA -0.47 0.13 0.43 -0.75 4.56 3.89 2q8dA1 TYR 121 HB2 -0.93 0.03 0.04 -0.04 3.06 2.16 2q8dA1 TYR 121 HB3 -0.91 0.07 0.16 -0.04 2.98 2.26 2q8dA1 TYR 121 HD2 -1.91 0.01 -0.07 -0.04 7.15 5.13 2q8dA1 TYR 121 HE2 -1.86 0.06 -0.18 -0.04 6.85 4.83 2q8dA1 TRP 122 H -0.02 0.45 -0.09 -0.55 7.97 7.75 2q8dA1 TRP 122 HA -0.54 0.06 0.35 -0.75 4.62 3.73 2q8dA1 TRP 122 HB2 -0.03 0.08 0.11 -0.04 3.23 3.35 2q8dA1 TRP 122 HB3 -0.04 -0.10 0.05 -0.04 3.23 3.11 2q8dA1 TRP 122 HD1 0.13 0.18 0.02 -0.04 7.22 7.50 2q8dA1 TRP 122 HE1 0.44 -0.01 -0.04 -0.04 10.20 10.54 2q8dA1 TRP 122 HE3 -0.14 -0.01 -0.08 -0.04 7.59 7.32 2q8dA1 TRP 122 HZ2 0.02 0.04 -0.11 -0.04 7.44 7.35 2q8dA1 TRP 122 HZ3 0.12 0.01 -0.32 -0.04 7.13 6.90 2q8dA1 TRP 122 HH2 0.12 -0.00 -0.30 -0.04 7.19 6.97 2q8dA1 LYS 123 H -0.02 0.28 -0.53 -0.55 8.42 7.60 2q8dA1 LYS 123 HA 0.04 0.03 0.65 -0.75 4.32 4.28 2q8dA1 LYS 123 HB2 0.07 0.02 0.08 -0.04 1.87 2.00 2q8dA1 LYS 123 HB3 0.06 0.07 0.13 -0.04 1.79 2.01 2q8dA1 LYS 123 HG2 0.14 0.02 -0.12 -0.04 1.46 1.46 2q8dA1 LYS 123 HG3 0.10 -0.06 0.07 -0.04 1.46 1.53 2q8dA1 LYS 123 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.65 2q8dA1 LYS 123 HD3 0.07 0.02 -0.04 -0.04 1.68 1.69 2q8dA1 LYS 123 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.95 2q8dA1 LYS 123 HE3 0.09 0.03 -0.03 -0.04 2.99 3.04 2q8dA1 ASN 124 H -0.20 0.44 -0.16 -0.55 8.53 8.07 2q8dA1 ASN 124 HA -0.08 0.11 0.78 -0.75 4.76 4.82 2q8dA1 ASN 124 HB2 0.05 0.20 0.09 -0.04 2.88 3.18 2q8dA1 ASN 124 HB3 0.17 -0.00 0.14 -0.04 2.79 3.05 2q8dA1 ASN 124 HD21 0.11 -0.11 0.01 -0.04 7.03 6.99 2q8dA1 ASN 124 HD22 0.16 0.22 0.10 -0.04 7.74 8.17 2q8dA1 LEU 125 H -0.59 0.15 -0.20 -0.55 8.37 7.17 2q8dA1 LEU 125 HA -0.61 0.18 0.29 -0.75 4.35 3.46 2q8dA1 LEU 125 HB2 -1.02 0.02 0.04 -0.04 1.64 0.64 2q8dA1 LEU 125 HB3 -1.40 0.29 0.08 -0.04 1.64 0.57 2q8dA1 LEU 125 HG -0.81 0.01 -0.42 -0.04 1.64 0.38 2q8dA1 LEU 125 HD13 -1.10 -0.03 -0.21 -0.04 0.93 -0.44 2q8dA1 LEU 125 HD23 -1.20 -0.06 -0.17 -0.04 0.89 -0.57 2q8dA1 THR 126 H -0.65 0.03 -0.36 -0.55 8.28 6.75 2q8dA1 THR 126 HA -0.25 0.15 0.71 -0.75 4.39 4.25 2q8dA1 THR 126 HB -0.14 0.12 0.17 -0.04 4.32 4.43 2q8dA1 THR 126 HG23 -0.14 -0.01 -0.22 -0.04 1.22 0.81 2q8dA1 PHE 127 H -0.37 0.40 -0.34 -0.55 8.34 7.47 2q8dA1 PHE 127 HA -0.03 0.07 0.89 -0.75 4.62 4.80 2q8dA1 PHE 127 HB2 -0.04 0.12 0.06 -0.04 3.15 3.25 2q8dA1 PHE 127 HB3 -0.02 -0.09 0.09 -0.04 3.06 3.00 2q8dA1 PHE 127 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.24 2q8dA1 PHE 127 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2q8dA1 PHE 127 HZ 0.01 -0.05 0.02 -0.04 7.32 7.27 2q8dA1 ASN 128 H 0.13 0.01 0.13 -0.55 8.53 8.26 2q8dA1 ASN 128 HA 0.07 -0.06 0.32 -0.75 4.76 4.33 2q8dA1 ASN 128 HB2 0.08 -0.12 -0.31 -0.04 2.88 2.49 2q8dA1 ASN 128 HB3 0.08 0.15 0.14 -0.04 2.79 3.12 2q8dA1 ASN 128 HD21 -0.13 -0.07 0.01 -0.04 7.03 6.81 2q8dA1 ASN 128 HD22 -0.02 -0.08 0.03 -0.04 7.74 7.62 2q8dA1 PRO 129 HA 0.00 0.26 0.22 -0.51 4.44 4.42 2q8dA1 PRO 129 HB2 0.05 -0.08 -0.16 -0.04 2.28 2.05 2q8dA1 PRO 129 HB3 0.03 0.11 -0.07 -0.04 2.02 2.04 2q8dA1 PRO 129 HG2 0.07 -0.05 0.02 -0.04 2.03 2.04 2q8dA1 PRO 129 HG3 0.05 -0.02 0.02 -0.04 2.03 2.03 2q8dA1 PRO 129 HD2 0.08 -0.05 0.13 -0.04 3.68 3.80 2q8dA1 PRO 129 HD3 0.06 0.14 -0.01 -0.04 3.65 3.80 2q8dA1 PRO 130 HA -0.06 0.08 0.57 -0.51 4.44 4.51 2q8dA1 PRO 130 HB2 -0.06 -0.08 -0.05 -0.04 2.28 2.04 2q8dA1 PRO 130 HB3 -0.01 0.19 0.09 -0.04 2.02 2.24 2q8dA1 PRO 130 HG2 -0.11 -0.15 -0.08 -0.04 2.03 1.65 2q8dA1 PRO 130 HG3 -0.21 0.15 -0.13 -0.04 2.03 1.79 2q8dA1 PRO 130 HD2 -0.06 0.14 0.27 -0.04 3.68 3.98 2q8dA1 PRO 130 HD3 -0.08 0.30 0.13 -0.04 3.65 3.95 2q8dA1 ILE 131 H -0.18 0.17 0.15 -0.55 8.25 7.84 2q8dA1 ILE 131 HA 0.08 0.34 1.00 -0.75 4.18 4.85 2q8dA1 ILE 131 HB -0.08 -0.05 0.02 -0.04 1.89 1.74 2q8dA1 ILE 131 HG12 -0.01 -0.01 -0.18 -0.04 1.49 1.25 2q8dA1 ILE 131 HG13 -0.11 0.04 -0.49 -0.04 1.21 0.61 2q8dA1 ILE 131 HG23 0.19 -0.02 -0.28 -0.04 0.93 0.78 2q8dA1 ILE 131 HD13 -0.23 -0.01 -0.08 -0.04 0.88 0.52 2q8dA1 TYR 132 H 0.25 0.70 0.31 -0.55 8.29 9.01 2q8dA1 TYR 132 HA 0.26 0.17 0.91 -0.75 4.56 5.14 2q8dA1 TYR 132 HB2 0.07 0.05 -0.00 -0.04 3.06 3.14 2q8dA1 TYR 132 HB3 0.07 -0.05 0.15 -0.04 2.98 3.11 2q8dA1 TYR 132 HD2 0.09 0.18 0.01 -0.04 7.15 7.39 2q8dA1 TYR 132 HE2 0.02 0.00 -0.37 -0.04 6.85 6.46 2q8dA1 GLY 133 H 0.04 0.76 0.20 -0.55 8.43 8.89 2q8dA1 GLY 133 HA2 -0.13 0.10 0.71 -0.51 4.01 4.18 2q8dA1 GLY 133 HA3 -0.34 -0.04 0.43 -0.51 4.01 3.54 2q8dA1 ALA 134 H -0.20 0.39 -0.20 -0.55 8.40 7.84 2q8dA1 ALA 134 HA -0.52 0.03 0.51 -0.75 4.34 3.60 2q8dA1 ALA 134 HB3 -0.52 0.02 -0.03 -0.04 1.41 0.84 2q8dA1 ASP 135 H -1.15 0.09 0.10 -0.55 8.40 6.89 2q8dA1 ASP 135 HA -1.64 -0.03 0.28 -0.75 4.63 2.49 2q8dA1 ASP 135 HB2 -0.45 0.18 -0.01 -0.04 2.71 2.39 2q8dA1 ASP 135 HB3 -1.02 -0.04 0.13 -0.04 2.70 1.73 2q8dA1 VAL 136 H -0.57 0.59 0.05 -0.55 8.24 7.76 2q8dA1 VAL 136 HA -0.19 0.13 0.83 -0.75 4.13 4.15 2q8dA1 VAL 136 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 2q8dA1 VAL 136 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2q8dA1 VAL 136 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.65 2q8dA1 ASN 137 H -0.02 0.19 0.18 -0.55 8.53 8.33 2q8dA1 ASN 137 HA 0.21 0.17 0.59 -0.75 4.76 4.97 2q8dA1 ASN 137 HB2 0.05 -0.02 0.22 -0.04 2.88 3.09 2q8dA1 ASN 137 HB3 0.06 -0.01 0.03 -0.04 2.79 2.83 2q8dA1 ASN 137 HD21 0.12 -0.02 0.04 -0.04 7.03 7.13 2q8dA1 ASN 137 HD22 0.06 0.00 0.09 -0.04 7.74 7.85 2q8dA1 GLY 138 H 0.09 0.44 0.20 -0.55 8.43 8.61 2q8dA1 GLY 138 HA2 0.05 -0.02 0.26 -0.51 4.01 3.78 2q8dA1 GLY 138 HA3 0.06 0.13 0.58 -0.51 4.01 4.27 2q8dA1 THR 139 H 0.07 0.26 0.16 -0.55 8.28 8.22 2q8dA1 THR 139 HA 0.15 0.18 0.84 -0.75 4.39 4.80 2q8dA1 THR 139 HB 0.13 0.13 -0.18 -0.04 4.32 4.36 2q8dA1 THR 139 HG23 0.21 -0.07 0.03 -0.04 1.22 1.36 2q8dA1 LEU 140 H 0.18 0.12 0.09 -0.55 8.37 8.22 2q8dA1 LEU 140 HA 0.02 0.24 0.86 -0.75 4.35 4.72 2q8dA1 LEU 140 HB2 -0.97 -0.01 0.01 -0.04 1.64 0.63 2q8dA1 LEU 140 HB3 -0.14 -0.01 0.02 -0.04 1.64 1.46 2q8dA1 LEU 140 HG -0.04 0.01 -0.24 -0.04 1.64 1.32 2q8dA1 LEU 140 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.73 2q8dA1 LEU 140 HD23 0.14 0.02 -0.01 -0.04 0.89 1.00 2q8dA1 TYR 141 H 0.42 -0.08 -0.01 -0.55 8.29 8.07 2q8dA1 TYR 141 HA 0.01 0.17 0.43 -0.75 4.56 4.42 2q8dA1 TYR 141 HB2 0.04 -0.11 0.03 -0.04 3.06 2.99 2q8dA1 TYR 141 HB3 -0.01 0.19 -0.06 -0.04 2.98 3.06 2q8dA1 TYR 141 HD2 0.13 -0.02 0.07 -0.04 7.15 7.29 2q8dA1 TYR 141 HE2 0.33 0.11 -0.03 -0.04 6.85 7.22 2q8dA1 GLU 142 H -0.08 0.71 0.40 -0.55 8.60 9.09 2q8dA1 GLU 142 HA 0.01 0.10 0.73 -0.75 4.29 4.38 2q8dA1 GLU 142 HB2 -0.24 0.05 0.13 -0.04 2.09 1.98 2q8dA1 GLU 142 HB3 0.09 -0.10 0.05 -0.04 1.99 1.99 2q8dA1 GLU 142 HG2 -0.00 0.02 0.12 -0.04 2.34 2.44 2q8dA1 GLU 142 HG3 -0.10 0.11 0.26 -0.04 2.34 2.57 2q8dA1 LYS 143 H 0.06 0.14 0.14 -0.55 8.42 8.21 2q8dA1 LYS 143 HA 0.03 0.10 0.22 -0.75 4.32 3.91 2q8dA1 HIS 144 H 0.14 0.00 -0.31 -0.55 8.41 7.69 2q8dA1 HIS 144 HA 0.02 0.14 0.36 -0.75 4.63 4.40 2q8dA1 HIS 144 HB2 0.02 0.02 0.08 -0.04 3.26 3.33 2q8dA1 HIS 144 HB3 0.01 -0.03 0.03 -0.04 3.20 3.16 2q8dA1 HIS 144 HD2 0.01 -0.01 -0.16 -0.04 6.97 6.77 2q8dA1 HIS 144 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.57 2q8dA1 VAL 145 H -0.29 0.45 -0.28 -0.55 8.24 7.57 2q8dA1 VAL 145 HA -0.06 -0.03 0.47 -0.75 4.13 3.77 2q8dA1 VAL 145 HB 0.08 0.10 0.17 -0.04 2.12 2.43 2q8dA1 VAL 145 HG13 0.35 -0.02 -0.10 -0.04 0.97 1.15 2q8dA1 VAL 145 HG23 -0.42 -0.02 0.07 -0.04 0.95 0.54 2q8dA1 ASP 146 H 0.12 0.12 0.24 -0.55 8.40 8.34 2q8dA1 ASP 146 HA 0.03 0.20 0.61 -0.75 4.63 4.72 2q8dA1 ASP 146 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 2q8dA1 ASP 146 HB3 0.03 -0.02 0.13 -0.04 2.70 2.80 2q8dA1 GLU 147 H 0.30 0.08 -0.13 -0.55 8.60 8.30 2q8dA1 GLU 147 HA 0.03 0.22 0.87 -0.75 4.29 4.66 2q8dA1 GLU 147 HB2 0.44 -0.01 0.01 -0.04 2.09 2.49 2q8dA1 GLU 147 HB3 -0.25 0.09 -0.11 -0.04 1.99 1.68 2q8dA1 GLU 147 HG2 0.16 0.02 -0.06 -0.04 2.34 2.42 2q8dA1 GLU 147 HG3 0.11 0.06 -0.13 -0.04 2.34 2.34 2q8dA1 TRP 148 H -0.08 0.20 0.09 -0.55 7.97 7.63 2q8dA1 TRP 148 HA -0.59 -0.00 0.21 -0.75 4.62 3.48 2q8dA1 TRP 148 HB2 -0.51 0.11 -0.28 -0.04 3.23 2.51 2q8dA1 TRP 148 HB3 -0.63 -0.03 0.09 -0.04 3.23 2.63 2q8dA1 TRP 148 HD1 -1.08 -0.07 -0.07 -0.04 7.22 5.95 2q8dA1 TRP 148 HE1 -0.84 0.30 -0.03 -0.04 10.20 9.59 2q8dA1 TRP 148 HE3 -1.55 -0.02 -0.07 -0.04 7.59 5.91 2q8dA1 TRP 148 HZ2 -0.27 -0.01 -0.09 -0.04 7.44 7.02 2q8dA1 TRP 148 HZ3 -0.31 0.00 -0.11 -0.04 7.13 6.67 2q8dA1 TRP 148 HH2 -0.05 -0.01 -0.13 -0.04 7.19 6.96 2q8dA1 ASN 149 H -0.17 0.18 -0.48 -0.55 8.53 7.51 2q8dA1 ASN 149 HA -0.73 0.09 0.55 -0.75 4.76 3.92 2q8dA1 ASN 149 HB2 -0.04 0.27 -0.13 -0.04 2.88 2.94 2q8dA1 ASN 149 HB3 -0.18 0.02 0.00 -0.04 2.79 2.59 2q8dA1 ASN 149 HD21 0.00 -0.06 -0.14 -0.04 7.03 6.80 2q8dA1 ASN 149 HD22 0.03 0.51 0.04 -0.04 7.74 8.28 2q8dA1 ILE 150 H -0.81 0.30 0.08 -0.55 8.25 7.27 2q8dA1 ILE 150 HA -0.29 0.04 0.16 -0.75 4.18 3.35 2q8dA1 ILE 150 HB -0.10 -0.06 0.00 -0.04 1.89 1.69 2q8dA1 ILE 150 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.38 2q8dA1 ILE 150 HG13 0.19 0.07 0.04 -0.04 1.21 1.47 2q8dA1 ILE 150 HG23 0.02 0.01 -0.28 -0.04 0.93 0.64 2q8dA1 ILE 150 HD13 0.35 0.00 -0.14 -0.04 0.88 1.05 2q8dA1 GLY 151 H -0.34 0.03 -0.44 -0.55 8.43 7.13 2q8dA1 GLY 151 HA2 -0.10 0.09 0.42 -0.51 4.01 3.90 2q8dA1 GLY 151 HA3 -0.11 0.00 0.18 -0.51 4.01 3.57 2q8dA1 ARG 152 H -0.24 0.68 -0.37 -0.55 8.46 7.98 2q8dA1 ARG 152 HA -0.14 0.02 0.49 -0.75 4.34 3.96 2q8dA1 ARG 152 HB2 -0.10 -0.04 0.10 -0.04 1.90 1.82 2q8dA1 ARG 152 HB3 -0.09 0.12 -0.02 -0.04 1.80 1.76 2q8dA1 ARG 152 HG2 -0.11 -0.10 -0.23 -0.04 1.67 1.18 2q8dA1 ARG 152 HG3 -0.12 0.02 0.05 -0.04 1.67 1.58 2q8dA1 ARG 152 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 2q8dA1 ARG 152 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 2q8dA1 LEU 153 H -0.26 0.18 -0.02 -0.55 8.37 7.73 2q8dA1 LEU 153 HA -0.47 0.15 0.44 -0.75 4.35 3.71 2q8dA1 LEU 153 HB2 -0.44 -0.03 0.02 -0.04 1.64 1.15 2q8dA1 LEU 153 HB3 -0.94 -0.07 -0.01 -0.04 1.64 0.59 2q8dA1 LEU 153 HG -0.51 0.13 -0.26 -0.04 1.64 0.96 2q8dA1 LEU 153 HD13 -0.73 0.01 -0.15 -0.04 0.93 0.02 2q8dA1 LEU 153 HD23 -1.38 -0.01 -0.33 -0.04 0.89 -0.87 2q8dA1 ARG 154 H -0.16 0.08 -0.12 -0.55 8.46 7.70 2q8dA1 ARG 154 HA -0.08 0.04 0.28 -0.75 4.34 3.82 2q8dA1 ARG 154 HB2 -0.11 0.16 -0.04 -0.04 1.90 1.87 2q8dA1 ARG 154 HB3 -0.06 -0.03 0.18 -0.04 1.80 1.85 2q8dA1 ARG 154 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.53 2q8dA1 ARG 154 HG3 -0.11 -0.04 -0.25 -0.04 1.67 1.22 2q8dA1 ARG 154 HD2 -0.09 0.08 -0.04 -0.04 3.22 3.13 2q8dA1 ARG 154 HD3 -0.12 0.05 -0.16 -0.04 3.22 2.94 2q8dA1 THR 155 H -0.13 -0.01 -0.22 -0.55 8.28 7.38 2q8dA1 THR 155 HA -0.04 0.19 0.67 -0.75 4.39 4.45 2q8dA1 THR 155 HB -0.01 0.27 0.31 -0.04 4.32 4.85 2q8dA1 THR 155 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 2q8dA1 ILE 156 H 0.00 0.21 0.11 -0.55 8.25 8.02 2q8dA1 ILE 156 HA 0.12 0.18 0.40 -0.75 4.18 4.13 2q8dA1 ILE 156 HB 0.34 0.05 0.04 -0.04 1.89 2.27 2q8dA1 ILE 156 HG12 -0.04 -0.02 -0.19 -0.04 1.49 1.20 2q8dA1 ILE 156 HG13 0.05 -0.02 -0.32 -0.04 1.21 0.88 2q8dA1 ILE 156 HG23 0.07 0.03 0.00 -0.04 0.93 0.99 2q8dA1 ILE 156 HD13 -0.16 0.05 -0.30 -0.04 0.88 0.43 2q8dA1 LEU 157 H -0.01 0.02 -0.31 -0.55 8.37 7.52 2q8dA1 LEU 157 HA 0.08 0.11 0.45 -0.75 4.35 4.23 2q8dA1 LEU 157 HB2 -0.13 -0.19 0.03 -0.04 1.64 1.32 2q8dA1 LEU 157 HB3 -0.06 0.10 -0.13 -0.04 1.64 1.51 2q8dA1 LEU 157 HG -0.41 -0.02 -0.22 -0.04 1.64 0.95 2q8dA1 LEU 157 HD13 -0.12 0.05 -0.26 -0.04 0.93 0.56 2q8dA1 LEU 157 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.64 2q8dA1 ASP 158 H 0.02 0.35 -0.33 -0.55 8.40 7.90 2q8dA1 ASP 158 HA 0.01 0.05 0.44 -0.75 4.63 4.38 2q8dA1 ASP 158 HB2 0.02 0.14 0.00 -0.04 2.71 2.83 2q8dA1 ASP 158 HB3 -0.00 -0.00 -0.03 -0.04 2.70 2.63 2q8dA1 LEU 159 H 0.13 0.50 -0.50 -0.55 8.37 7.96 2q8dA1 LEU 159 HA -0.02 0.04 0.40 -0.75 4.35 4.02 2q8dA1 LEU 159 HB2 -0.14 0.10 0.02 -0.04 1.64 1.59 2q8dA1 LEU 159 HB3 -0.21 -0.03 0.00 -0.04 1.64 1.36 2q8dA1 LEU 159 HG 0.13 -0.03 0.03 -0.04 1.64 1.73 2q8dA1 LEU 159 HD13 0.26 0.00 -0.03 -0.04 0.93 1.13 2q8dA1 LEU 159 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2q8dA1 VAL 160 H 0.12 0.49 -0.28 -0.55 8.24 8.02 2q8dA1 VAL 160 HA 0.04 0.03 0.47 -0.75 4.13 3.93 2q8dA1 VAL 160 HB 0.08 0.09 0.15 -0.04 2.12 2.39 2q8dA1 VAL 160 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 2q8dA1 VAL 160 HG23 0.32 -0.01 0.03 -0.04 0.95 1.24 2q8dA1 GLU 161 H 0.02 0.19 -0.05 -0.55 8.60 8.22 2q8dA1 GLU 161 HA 0.01 -0.03 0.39 -0.75 4.29 3.90 2q8dA1 GLU 161 HB2 -0.00 0.06 0.05 -0.04 2.09 2.15 2q8dA1 GLU 161 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2q8dA1 GLU 161 HG2 -0.00 -0.02 -0.37 -0.04 2.34 1.91 2q8dA1 GLU 161 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.17 2q8dA1 LYS 162 H -0.00 0.49 -0.14 -0.55 8.42 8.22 2q8dA1 LYS 162 HA -0.01 0.03 0.32 -0.75 4.32 3.91 2q8dA1 LYS 162 HB2 -0.01 0.12 0.04 -0.04 1.87 1.98 2q8dA1 LYS 162 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.79 2q8dA1 LYS 162 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.29 2q8dA1 LYS 162 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.34 2q8dA1 LYS 162 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 2q8dA1 LYS 162 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2q8dA1 LYS 162 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2q8dA1 LYS 162 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2q8dA1 GLU 163 H -0.03 0.57 -0.19 -0.55 8.60 8.40 2q8dA1 GLU 163 HA -0.03 0.03 0.49 -0.75 4.29 4.02 2q8dA1 GLU 163 HB2 -0.08 -0.09 0.11 -0.04 2.09 1.99 2q8dA1 GLU 163 HB3 -0.05 0.18 0.22 -0.04 1.99 2.29 2q8dA1 GLU 163 HG2 -0.03 -0.10 -0.03 -0.04 2.34 2.14 2q8dA1 GLU 163 HG3 -0.01 0.05 -0.26 -0.04 2.34 2.08 2q8dA1 SER 164 H -0.00 0.27 -0.15 -0.55 8.46 8.03 2q8dA1 SER 164 HA 0.01 0.22 0.85 -0.75 4.49 4.81 2q8dA1 SER 164 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2q8dA1 SER 164 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.82 2q8dA1 GLY 165 H 0.00 0.62 0.19 -0.55 8.43 8.69 2q8dA1 GLY 165 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2q8dA1 GLY 165 HA3 0.01 0.10 0.65 -0.51 4.01 4.25 2q8dA1 ILE 166 H 0.02 0.05 -0.31 -0.55 8.25 7.46 2q8dA1 ILE 166 HA 0.02 0.10 0.39 -0.75 4.18 3.93 2q8dA1 ILE 166 HB 0.04 -0.05 -0.02 -0.04 1.89 1.81 2q8dA1 ILE 166 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 2q8dA1 ILE 166 HG13 0.02 0.09 -0.19 -0.04 1.21 1.09 2q8dA1 ILE 166 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.65 2q8dA1 ILE 166 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 2q8dA1 THR 167 H 0.01 0.24 0.21 -0.55 8.28 8.20 2q8dA1 THR 167 HA -0.01 0.07 0.71 -0.75 4.39 4.40 2q8dA1 THR 167 HB -0.00 0.04 0.15 -0.04 4.32 4.46 2q8dA1 THR 167 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 2q8dA1 ILE 168 H -0.02 0.15 -0.00 -0.55 8.25 7.83 2q8dA1 ILE 168 HA -0.01 0.24 0.81 -0.75 4.18 4.47 2q8dA1 ILE 168 HB -0.02 -0.15 0.10 -0.04 1.89 1.77 2q8dA1 ILE 168 HG12 0.03 0.11 -0.14 -0.04 1.49 1.45 2q8dA1 ILE 168 HG13 0.02 -0.07 -0.54 -0.04 1.21 0.58 2q8dA1 ILE 168 HG23 -0.00 0.04 -0.09 -0.04 0.93 0.84 2q8dA1 ILE 168 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 2q8dA1 GLU 169 H -0.03 0.23 0.02 -0.55 8.60 8.27 2q8dA1 GLU 169 HA -0.15 -0.02 0.27 -0.75 4.29 3.64 2q8dA1 GLU 169 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2q8dA1 GLU 169 HB3 0.02 0.09 -0.03 -0.04 1.99 2.02 2q8dA1 GLU 169 HG2 0.01 0.01 0.00 -0.04 2.34 2.31 2q8dA1 GLU 169 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 2q8dA1 GLY 170 H -0.43 0.17 0.06 -0.55 8.43 7.68 2q8dA1 GLY 170 HA2 -0.75 0.10 0.29 -0.51 4.01 3.15 2q8dA1 GLY 170 HA3 -1.22 0.09 0.47 -0.51 4.01 2.83 2q8dA1 VAL 171 H -0.20 0.35 -0.42 -0.55 8.24 7.43 2q8dA1 VAL 171 HA -0.09 0.11 0.86 -0.75 4.13 4.26 2q8dA1 VAL 171 HB -0.06 0.01 0.05 -0.04 2.12 2.08 2q8dA1 VAL 171 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.70 2q8dA1 VAL 171 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 2q8dA1 ASN 172 H -0.08 0.39 0.20 -0.55 8.53 8.49 2q8dA1 ASN 172 HA -0.07 0.28 0.89 -0.75 4.76 5.10 2q8dA1 ASN 172 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.96 2q8dA1 ASN 172 HB3 -0.04 -0.00 -0.01 -0.04 2.79 2.70 2q8dA1 ASN 172 HD21 0.00 0.40 0.17 -0.04 7.03 7.56 2q8dA1 ASN 172 HD22 0.00 -0.09 0.05 -0.04 7.74 7.66 2q8dA1 THR 173 H -0.13 0.14 -0.07 -0.55 8.28 7.68 2q8dA1 THR 173 HA -0.07 0.22 0.38 -0.75 4.39 4.17 2q8dA1 THR 173 HB -0.05 0.10 0.12 -0.04 4.32 4.46 2q8dA1 THR 173 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 2q8dA1 PRO 174 HA -0.03 0.34 0.68 -0.51 4.44 4.92 2q8dA1 PRO 174 HB2 0.06 0.28 -0.05 -0.04 2.28 2.53 2q8dA1 PRO 174 HB3 0.03 -0.03 -0.09 -0.04 2.02 1.88 2q8dA1 PRO 174 HG2 0.01 -0.04 -0.13 -0.04 2.03 1.83 2q8dA1 PRO 174 HG3 -0.04 0.03 -0.17 -0.04 2.03 1.80 2q8dA1 PRO 174 HD2 -0.01 0.05 0.14 -0.04 3.68 3.81 2q8dA1 PRO 174 HD3 -0.04 0.16 0.18 -0.04 3.65 3.90 2q8dA1 TYR 175 H 0.12 0.65 0.49 -0.55 8.29 8.99 2q8dA1 TYR 175 HA -0.12 0.20 0.78 -0.75 4.56 4.67 2q8dA1 TYR 175 HB2 -0.03 0.08 0.15 -0.04 3.06 3.22 2q8dA1 TYR 175 HB3 -0.55 -0.04 -0.10 -0.04 2.98 2.25 2q8dA1 TYR 175 HD2 -0.05 0.06 -0.13 -0.04 7.15 6.99 2q8dA1 TYR 175 HE2 -0.04 -0.01 -0.11 -0.04 6.85 6.66 2q8dA1 LEU 176 H -0.16 0.79 0.34 -0.55 8.37 8.80 2q8dA1 LEU 176 HA -0.10 0.29 1.16 -0.75 4.35 4.94 2q8dA1 LEU 176 HB2 -0.06 0.01 0.04 -0.04 1.64 1.59 2q8dA1 LEU 176 HB3 -0.39 -0.04 -0.03 -0.04 1.64 1.14 2q8dA1 LEU 176 HG 0.03 0.19 -0.36 -0.04 1.64 1.45 2q8dA1 LEU 176 HD13 0.10 -0.01 -0.35 -0.04 0.93 0.63 2q8dA1 LEU 176 HD23 0.03 -0.06 -0.11 -0.04 0.89 0.71 2q8dA1 TYR 177 H -0.21 0.68 0.35 -0.55 8.29 8.56 2q8dA1 TYR 177 HA -0.35 0.34 1.04 -0.75 4.56 4.83 2q8dA1 TYR 177 HB2 -0.19 -0.09 0.06 -0.04 3.06 2.79 2q8dA1 TYR 177 HB3 -0.31 0.04 -0.18 -0.04 2.98 2.49 2q8dA1 TYR 177 HD2 -0.41 0.04 -0.19 -0.04 7.15 6.55 2q8dA1 TYR 177 HE2 -0.08 0.05 -0.10 -0.04 6.85 6.67 2q8dA1 PHE 178 H -0.07 0.70 0.16 -0.55 8.34 8.57 2q8dA1 PHE 178 HA -0.12 0.30 1.09 -0.75 4.62 5.14 2q8dA1 PHE 178 HB2 -0.70 -0.07 0.23 -0.04 3.15 2.57 2q8dA1 PHE 178 HB3 -0.33 0.05 0.08 -0.04 3.06 2.82 2q8dA1 PHE 178 HD2 -0.12 0.12 -0.01 -0.04 7.28 7.23 2q8dA1 PHE 178 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.23 2q8dA1 PHE 178 HZ 0.01 -0.02 -0.13 -0.04 7.32 7.14 2q8dA1 GLY 179 H 0.11 0.48 0.27 -0.55 8.43 8.75 2q8dA1 GLY 179 HA2 0.42 0.09 0.71 -0.51 4.01 4.72 2q8dA1 GLY 179 HA3 0.18 0.04 0.26 -0.51 4.01 3.98 2q8dA1 MET 180 H 0.17 0.24 0.18 -0.55 8.47 8.51 2q8dA1 MET 180 HA 0.31 -0.04 -0.04 -0.75 4.52 4.00 2q8dA1 MET 180 HB2 0.12 0.02 0.18 -0.04 2.15 2.44 2q8dA1 MET 180 HB3 0.05 -0.02 0.02 -0.04 2.03 2.04 2q8dA1 MET 180 HG2 0.07 0.12 0.05 -0.04 2.63 2.83 2q8dA1 MET 180 HG3 0.05 0.32 -0.15 -0.04 2.56 2.74 2q8dA1 MET 180 HE3 -0.65 -0.01 -0.05 -0.04 2.10 1.35 2q8dA1 TRP 181 H 0.37 0.12 0.02 -0.55 7.97 7.93 2q8dA1 TRP 181 HA 0.08 0.05 0.04 -0.75 4.62 4.03 2q8dA1 TRP 181 HB2 0.08 -0.04 0.10 -0.04 3.23 3.33 2q8dA1 TRP 181 HB3 0.08 0.31 0.11 -0.04 3.23 3.69 2q8dA1 TRP 181 HD1 0.05 0.17 -0.20 -0.04 7.22 7.20 2q8dA1 TRP 181 HE1 -0.02 -0.02 -0.07 -0.04 10.20 10.05 2q8dA1 TRP 181 HE3 0.03 0.07 0.19 -0.04 7.59 7.84 2q8dA1 TRP 181 HZ2 -0.12 -0.00 -0.20 -0.04 7.44 7.08 2q8dA1 TRP 181 HZ3 -0.16 -0.12 -0.04 -0.04 7.13 6.78 2q8dA1 TRP 181 HH2 -0.24 0.03 -0.05 -0.04 7.19 6.88 2q8dA1 LYS 182 H -0.36 0.45 0.25 -0.55 8.42 8.20 2q8dA1 LYS 182 HA -0.83 -0.07 0.30 -0.75 4.32 2.96 2q8dA1 LYS 182 HB2 -2.14 -0.05 -0.55 -0.04 1.87 -0.91 2q8dA1 LYS 182 HB3 -0.64 0.15 0.02 -0.04 1.79 1.28 2q8dA1 LYS 182 HG2 -0.66 0.03 0.06 -0.04 1.46 0.84 2q8dA1 LYS 182 HG3 -1.02 -0.13 0.02 -0.04 1.46 0.29 2q8dA1 LYS 182 HD2 -0.46 -0.10 -0.29 -0.04 1.69 0.80 2q8dA1 LYS 182 HD3 -0.67 -0.08 -0.12 -0.04 1.68 0.77 2q8dA1 LYS 182 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 2q8dA1 LYS 182 HE3 -0.26 0.00 -0.07 -0.04 2.99 2.62 2q8dA1 THR 183 H -0.22 0.38 -0.43 -0.55 8.28 7.46 2q8dA1 THR 183 HA -0.25 0.14 0.73 -0.75 4.39 4.25 2q8dA1 THR 183 HB -1.03 -0.02 -0.03 -0.04 4.32 3.20 2q8dA1 THR 183 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.00 2q8dA1 SER 184 H -0.20 0.20 0.12 -0.55 8.46 8.04 2q8dA1 SER 184 HA -0.22 0.17 1.09 -0.75 4.49 4.79 2q8dA1 SER 184 HB2 -0.13 -0.06 -0.21 -0.04 3.95 3.51 2q8dA1 SER 184 HB3 -0.16 0.06 -0.01 -0.04 3.93 3.77 2q8dA1 PHE 185 H -0.42 0.49 0.10 -0.55 8.34 7.95 2q8dA1 PHE 185 HA -0.04 0.14 0.67 -0.75 4.62 4.63 2q8dA1 PHE 185 HB2 -0.07 0.09 -0.02 -0.04 3.15 3.11 2q8dA1 PHE 185 HB3 -0.09 -0.02 -0.07 -0.04 3.06 2.84 2q8dA1 PHE 185 HD2 -0.13 0.08 -0.30 -0.04 7.28 6.90 2q8dA1 PHE 185 HE2 -0.60 0.02 -0.30 -0.04 7.38 6.46 2q8dA1 PHE 185 HZ -2.29 0.01 -0.24 -0.04 7.32 4.77 2q8dA1 ALA 186 H 0.06 0.18 -0.04 -0.55 8.40 8.05 2q8dA1 ALA 186 HA -0.04 0.02 0.36 -0.75 4.34 3.93 2q8dA1 ALA 186 HB3 0.09 0.02 -0.26 -0.04 1.41 1.22 2q8dA1 TRP 187 H 0.26 0.42 0.25 -0.55 7.97 8.36 2q8dA1 TRP 187 HA 0.13 0.26 0.44 -0.75 4.62 4.69 2q8dA1 TRP 187 HB2 0.05 0.04 0.18 -0.04 3.23 3.45 2q8dA1 TRP 187 HB3 0.03 -0.05 -0.08 -0.04 3.23 3.08 2q8dA1 TRP 187 HD1 0.09 -0.02 0.06 -0.04 7.22 7.31 2q8dA1 TRP 187 HE1 -0.01 0.45 0.13 -0.04 10.20 10.72 2q8dA1 TRP 187 HE3 0.14 -0.03 -0.32 -0.04 7.59 7.34 2q8dA1 TRP 187 HZ2 -0.19 -0.01 -0.14 -0.04 7.44 7.06 2q8dA1 TRP 187 HZ3 0.20 0.18 -0.49 -0.04 7.13 6.99 2q8dA1 TRP 187 HH2 0.18 -0.00 -0.35 -0.04 7.19 6.97 2q8dA1 HIS 188 H 0.07 0.48 0.41 -0.55 8.41 8.82 2q8dA1 HIS 188 HA 0.24 -0.03 0.52 -0.75 4.63 4.60 2q8dA1 HIS 188 HB2 0.03 0.03 0.07 -0.04 3.26 3.36 2q8dA1 HIS 188 HB3 0.09 0.09 -0.27 -0.04 3.20 3.07 2q8dA1 HIS 188 HD2 0.01 0.09 -0.42 -0.04 6.97 6.60 2q8dA1 HIS 188 HE1 0.32 -0.08 -0.16 -0.04 7.75 7.79 2q8dA1 THR 189 H -0.18 0.08 0.08 -0.55 8.28 7.70 2q8dA1 THR 189 HA -0.33 0.34 0.67 -0.75 4.39 4.32 2q8dA1 THR 189 HB -0.16 -0.10 0.10 -0.04 4.32 4.12 2q8dA1 THR 189 HG23 -1.27 0.01 -0.33 -0.04 1.22 -0.41 2q8dA1 GLU 190 H 0.03 0.17 0.02 -0.55 8.60 8.28 2q8dA1 GLU 190 HA 0.19 0.11 0.43 -0.75 4.29 4.26 2q8dA1 GLU 190 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 2q8dA1 GLU 190 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 2q8dA1 GLU 190 HG2 0.10 0.05 -0.14 -0.04 2.34 2.32 2q8dA1 GLU 190 HG3 -0.01 0.01 -0.58 -0.04 2.34 1.72 2q8dA1 ASP 191 H 0.09 0.14 0.11 -0.55 8.40 8.19 2q8dA1 ASP 191 HA 0.10 0.09 0.57 -0.75 4.63 4.64 2q8dA1 ASP 191 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 2q8dA1 ASP 191 HB3 0.07 0.02 -0.01 -0.04 2.70 2.74 2q8dA1 MET 192 H 0.14 0.21 0.14 -0.55 8.47 8.41 2q8dA1 MET 192 HA 0.21 0.11 0.27 -0.75 4.52 4.36 2q8dA1 MET 192 HB2 0.26 0.08 -0.14 -0.04 2.15 2.31 2q8dA1 MET 192 HB3 0.58 0.01 0.13 -0.04 2.03 2.71 2q8dA1 MET 192 HG2 0.16 -0.03 -0.27 -0.04 2.63 2.45 2q8dA1 MET 192 HG3 0.25 -0.07 -0.09 -0.04 2.56 2.61 2q8dA1 MET 192 HE3 0.22 0.03 0.08 -0.04 2.10 2.38 2q8dA1 ASP 193 H 0.16 0.40 -0.52 -0.55 8.40 7.89 2q8dA1 ASP 193 HA 0.12 0.01 0.23 -0.75 4.63 4.24 2q8dA1 ASP 193 HB2 0.27 0.20 -0.22 -0.04 2.71 2.91 2q8dA1 ASP 193 HB3 0.24 -0.15 0.17 -0.04 2.70 2.93 2q8dA1 LEU 194 H 0.06 0.37 -0.45 -0.55 8.37 7.80 2q8dA1 LEU 194 HA -0.50 -0.01 0.55 -0.75 4.35 3.64 2q8dA1 LEU 194 HB2 -0.18 0.03 0.03 -0.04 1.64 1.48 2q8dA1 LEU 194 HB3 -0.40 0.12 0.19 -0.04 1.64 1.50 2q8dA1 LEU 194 HG -0.37 0.06 -0.13 -0.04 1.64 1.16 2q8dA1 LEU 194 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.52 2q8dA1 LEU 194 HD23 -1.86 -0.04 -0.12 -0.04 0.89 -1.17 2q8dA1 TYR 195 H -0.26 0.21 0.28 -0.55 8.29 7.97 2q8dA1 TYR 195 HA -0.40 0.24 0.69 -0.75 4.56 4.34 2q8dA1 TYR 195 HB2 -1.95 -0.10 -0.03 -0.04 3.06 0.94 2q8dA1 TYR 195 HB3 -1.41 0.15 0.07 -0.04 2.98 1.75 2q8dA1 TYR 195 HD2 -0.54 0.11 0.06 -0.04 7.15 6.74 2q8dA1 TYR 195 HE2 0.11 -0.12 -0.02 -0.04 6.85 6.79 2q8dA1 SER 196 H -0.19 0.41 0.25 -0.55 8.46 8.39 2q8dA1 SER 196 HA 0.00 0.19 0.67 -0.75 4.49 4.59 2q8dA1 SER 196 HB2 0.09 0.10 0.07 -0.04 3.95 4.17 2q8dA1 SER 196 HB3 0.05 0.00 -0.01 -0.04 3.93 3.93 2q8dA1 ILE 197 H 0.20 0.55 0.31 -0.55 8.25 8.76 2q8dA1 ILE 197 HA 0.21 0.30 0.86 -0.75 4.18 4.80 2q8dA1 ILE 197 HB 0.15 -0.04 -0.01 -0.04 1.89 1.95 2q8dA1 ILE 197 HG12 0.44 0.00 -0.21 -0.04 1.49 1.68 2q8dA1 ILE 197 HG13 0.36 0.06 -0.00 -0.04 1.21 1.59 2q8dA1 ILE 197 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.87 2q8dA1 ILE 197 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 2q8dA1 ASN 198 H 0.21 0.72 0.33 -0.55 8.53 9.25 2q8dA1 ASN 198 HA 0.19 0.29 0.99 -0.75 4.76 5.48 2q8dA1 ASN 198 HB2 0.22 0.02 -0.13 -0.04 2.88 2.94 2q8dA1 ASN 198 HB3 0.17 -0.05 0.10 -0.04 2.79 2.97 2q8dA1 ASN 198 HD21 -0.15 -0.04 -0.19 -0.04 7.03 6.60 2q8dA1 ASN 198 HD22 -0.02 0.02 -0.15 -0.04 7.74 7.55 2q8dA1 TYR 199 H 0.21 0.76 0.38 -0.55 8.29 9.09 2q8dA1 TYR 199 HA -0.25 0.31 1.05 -0.75 4.56 4.92 2q8dA1 TYR 199 HB2 -0.14 0.01 -0.03 -0.04 3.06 2.87 2q8dA1 TYR 199 HB3 -0.07 -0.07 0.16 -0.04 2.98 2.96 2q8dA1 TYR 199 HD2 -1.67 -0.06 -0.23 -0.04 7.15 5.16 2q8dA1 TYR 199 HE2 -0.29 0.07 -0.17 -0.04 6.85 6.42 2q8dA1 LEU 200 H -0.64 0.53 0.17 -0.55 8.37 7.88 2q8dA1 LEU 200 HA -0.34 0.10 0.86 -0.75 4.35 4.21 2q8dA1 LEU 200 HB2 -0.20 0.01 -0.03 -0.04 1.64 1.37 2q8dA1 LEU 200 HB3 -0.36 0.04 0.12 -0.04 1.64 1.40 2q8dA1 LEU 200 HG -0.27 -0.06 -0.35 -0.04 1.64 0.93 2q8dA1 LEU 200 HD13 -0.20 0.04 -0.25 -0.04 0.93 0.47 2q8dA1 LEU 200 HD23 -0.13 0.01 -0.52 -0.04 0.89 0.20 2q8dA1 HIS 201 H -0.34 0.41 0.38 -0.55 8.41 8.32 2q8dA1 HIS 201 HA -0.09 0.00 0.36 -0.75 4.63 4.15 2q8dA1 HIS 201 HB2 -0.52 0.09 0.12 -0.04 3.26 2.91 2q8dA1 HIS 201 HB3 -0.47 -0.05 -0.05 -0.04 3.20 2.58 2q8dA1 HIS 201 HD2 -0.03 0.04 -0.21 -0.04 6.97 6.72 2q8dA1 HIS 201 HE1 -0.28 -0.04 -0.13 -0.04 7.75 7.26 2q8dA1 PHE 202 H -0.63 0.35 0.17 -0.55 8.34 7.68 2q8dA1 PHE 202 HA -0.19 0.12 0.51 -0.75 4.62 4.31 2q8dA1 PHE 202 HB2 -0.16 -0.03 0.11 -0.04 3.15 3.03 2q8dA1 PHE 202 HB3 -0.48 0.12 -0.10 -0.04 3.06 2.56 2q8dA1 PHE 202 HD2 -0.83 0.04 -0.34 -0.04 7.28 6.11 2q8dA1 PHE 202 HE2 -0.27 0.01 -0.14 -0.04 7.38 6.94 2q8dA1 PHE 202 HZ 0.21 0.02 -0.11 -0.04 7.32 7.39 2q8dA1 GLY 203 H 0.12 0.13 0.17 -0.55 8.43 8.30 2q8dA1 GLY 203 HA2 0.16 0.00 0.33 -0.51 4.01 3.99 2q8dA1 GLY 203 HA3 -0.01 0.19 0.92 -0.51 4.01 4.60 2q8dA1 GLU 204 H 0.07 0.57 0.12 -0.55 8.60 8.82 2q8dA1 GLU 204 HA 0.06 0.07 0.44 -0.75 4.29 4.10 2q8dA1 GLU 204 HB2 0.17 -0.10 -0.18 -0.04 2.09 1.94 2q8dA1 GLU 204 HB3 0.20 0.03 -0.03 -0.04 1.99 2.16 2q8dA1 GLU 204 HG2 0.19 0.13 0.04 -0.04 2.34 2.66 2q8dA1 GLU 204 HG3 0.19 -0.01 -0.05 -0.04 2.34 2.43 2q8dA1 PRO 205 HA -0.17 0.20 0.36 -0.51 4.44 4.32 2q8dA1 PRO 205 HB2 -1.15 -0.06 -0.09 -0.04 2.28 0.94 2q8dA1 PRO 205 HB3 -0.28 0.12 -0.07 -0.04 2.02 1.74 2q8dA1 PRO 205 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 2q8dA1 PRO 205 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 2q8dA1 PRO 205 HD2 0.08 0.07 0.12 -0.04 3.68 3.90 2q8dA1 PRO 205 HD3 0.05 0.11 0.20 -0.04 3.65 3.97 2q8dA1 LYS 206 H -0.13 0.56 0.25 -0.55 8.42 8.55 2q8dA1 LYS 206 HA -0.15 0.17 0.91 -0.75 4.32 4.50 2q8dA1 LYS 206 HB2 -0.08 -0.00 -0.06 -0.04 1.87 1.69 2q8dA1 LYS 206 HB3 0.09 -0.06 0.05 -0.04 1.79 1.83 2q8dA1 LYS 206 HG2 -0.37 0.12 -0.30 -0.04 1.46 0.87 2q8dA1 LYS 206 HG3 -0.15 -0.00 -0.22 -0.04 1.46 1.04 2q8dA1 LYS 206 HD2 -0.16 -0.03 -0.20 -0.04 1.69 1.26 2q8dA1 LYS 206 HD3 -0.72 0.02 -0.23 -0.04 1.68 0.70 2q8dA1 LYS 206 HE2 -0.10 0.00 -0.17 -0.04 2.99 2.67 2q8dA1 LYS 206 HE3 -0.15 -0.05 -0.19 -0.04 2.99 2.56 2q8dA1 SER 207 H -0.44 0.72 0.29 -0.55 8.46 8.49 2q8dA1 SER 207 HA -0.07 0.13 1.13 -0.75 4.49 4.93 2q8dA1 SER 207 HB2 -1.23 0.04 0.09 -0.04 3.95 2.80 2q8dA1 SER 207 HB3 -0.36 0.03 -0.00 -0.04 3.93 3.56 2q8dA1 TRP 208 H 0.05 0.76 0.47 -0.55 7.97 8.69 2q8dA1 TRP 208 HA -0.20 0.28 1.11 -0.75 4.62 5.06 2q8dA1 TRP 208 HB2 -0.05 -0.07 0.05 -0.04 3.23 3.11 2q8dA1 TRP 208 HB3 0.04 0.09 -0.09 -0.04 3.23 3.23 2q8dA1 TRP 208 HD1 -0.09 0.05 -0.17 -0.04 7.22 6.96 2q8dA1 TRP 208 HE1 -0.09 -0.04 -0.17 -0.04 10.20 9.86 2q8dA1 TRP 208 HE3 0.17 0.11 -0.11 -0.04 7.59 7.71 2q8dA1 TRP 208 HZ2 -0.19 -0.06 -0.16 -0.04 7.44 6.99 2q8dA1 TRP 208 HZ3 -0.35 0.03 -0.17 -0.04 7.13 6.60 2q8dA1 TRP 208 HH2 -0.26 -0.03 -0.19 -0.04 7.19 6.67 2q8dA1 TYR 209 H -0.01 0.86 0.45 -0.55 8.29 9.04 2q8dA1 TYR 209 HA 0.31 0.27 0.98 -0.75 4.56 5.37 2q8dA1 TYR 209 HB2 -0.34 -0.07 0.04 -0.04 3.06 2.65 2q8dA1 TYR 209 HB3 0.41 0.06 0.05 -0.04 2.98 3.46 2q8dA1 TYR 209 HD2 0.16 0.05 -0.15 -0.04 7.15 7.17 2q8dA1 TYR 209 HE2 0.50 -0.03 -0.12 -0.04 6.85 7.17 2q8dA1 SER 210 H 0.54 0.47 0.32 -0.55 8.46 9.25 2q8dA1 SER 210 HA 0.55 0.35 0.98 -0.75 4.49 5.61 2q8dA1 SER 210 HB2 0.30 0.18 -0.10 -0.04 3.95 4.29 2q8dA1 SER 210 HB3 0.31 -0.08 -0.22 -0.04 3.93 3.89 2q8dA1 VAL 211 H 0.49 0.68 0.28 -0.55 8.24 9.13 2q8dA1 VAL 211 HA 0.26 0.26 0.93 -0.75 4.13 4.83 2q8dA1 VAL 211 HB 0.19 -0.12 0.12 -0.04 2.12 2.26 2q8dA1 VAL 211 HG13 0.07 0.06 -0.14 -0.04 0.97 0.92 2q8dA1 VAL 211 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.74 2q8dA1 PRO 212 HA 0.09 0.22 0.27 -0.51 4.44 4.51 2q8dA1 PRO 212 HB2 0.26 -0.25 0.03 -0.04 2.28 2.28 2q8dA1 PRO 212 HB3 0.09 0.33 0.19 -0.04 2.02 2.58 2q8dA1 PRO 212 HG2 0.20 -0.04 0.01 -0.04 2.03 2.16 2q8dA1 PRO 212 HG3 0.12 0.25 0.12 -0.04 2.03 2.48 2q8dA1 PRO 212 HD2 0.17 0.17 0.11 -0.04 3.68 4.09 2q8dA1 PRO 212 HD3 0.18 0.12 0.03 -0.04 3.65 3.94 2q8dA1 PRO 213 HA -0.01 0.21 0.59 -0.51 4.44 4.73 2q8dA1 PRO 213 HB2 -0.09 -0.07 0.04 -0.04 2.28 2.12 2q8dA1 PRO 213 HB3 0.10 0.04 0.05 -0.04 2.02 2.16 2q8dA1 PRO 213 HG2 0.05 0.10 0.01 -0.04 2.03 2.15 2q8dA1 PRO 213 HG3 0.05 0.05 -0.23 -0.04 2.03 1.86 2q8dA1 PRO 213 HD2 0.00 0.24 0.04 -0.04 3.68 3.92 2q8dA1 PRO 213 HD3 0.07 0.15 -0.03 -0.04 3.65 3.79 2q8dA1 GLU 214 H -0.12 0.24 -0.20 -0.55 8.60 7.98 2q8dA1 GLU 214 HA -0.15 -0.01 0.39 -0.75 4.29 3.77 2q8dA1 GLU 214 HB2 -0.23 0.09 -0.02 -0.04 2.09 1.89 2q8dA1 GLU 214 HB3 -0.43 0.01 -0.01 -0.04 1.99 1.52 2q8dA1 GLU 214 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2q8dA1 GLU 214 HG3 0.02 -0.06 -0.00 -0.04 2.34 2.26 2q8dA1 HIS 215 H -0.00 0.61 -0.55 -0.55 8.41 7.92 2q8dA1 HIS 215 HA 0.04 0.11 0.90 -0.75 4.63 4.92 2q8dA1 HIS 215 HB2 0.03 0.17 0.06 -0.04 3.26 3.49 2q8dA1 HIS 215 HB3 0.01 -0.07 0.20 -0.04 3.20 3.31 2q8dA1 HIS 215 HD2 0.02 0.06 -0.05 -0.04 6.97 6.96 2q8dA1 HIS 215 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2q8dA1 GLY 216 H 0.09 0.50 -0.02 -0.55 8.43 8.45 2q8dA1 GLY 216 HA2 0.05 0.03 0.39 -0.51 4.01 3.96 2q8dA1 GLY 216 HA3 0.04 0.14 0.40 -0.51 4.01 4.08 2q8dA1 LYS 217 H 0.24 0.22 -0.15 -0.55 8.42 8.17 2q8dA1 LYS 217 HA 0.16 0.02 0.35 -0.75 4.32 4.10 2q8dA1 LYS 217 HB2 0.10 0.05 0.04 -0.04 1.87 2.01 2q8dA1 LYS 217 HB3 0.07 0.00 0.02 -0.04 1.79 1.84 2q8dA1 LYS 217 HG2 0.17 0.03 0.05 -0.04 1.46 1.67 2q8dA1 LYS 217 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 2q8dA1 LYS 217 HD2 0.09 0.01 0.04 -0.04 1.69 1.78 2q8dA1 LYS 217 HD3 0.25 -0.05 -0.00 -0.04 1.68 1.84 2q8dA1 LYS 217 HE2 -0.13 0.01 0.01 -0.04 2.99 2.85 2q8dA1 LYS 217 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2q8dA1 ARG 218 H 0.07 0.24 -0.37 -0.55 8.46 7.85 2q8dA1 ARG 218 HA 0.00 0.01 0.49 -0.75 4.34 4.09 2q8dA1 ARG 218 HB2 0.07 -0.04 0.12 -0.04 1.90 2.01 2q8dA1 ARG 218 HB3 0.08 0.24 0.22 -0.04 1.80 2.30 2q8dA1 ARG 218 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.55 2q8dA1 ARG 218 HG3 -0.02 -0.08 -0.09 -0.04 1.67 1.45 2q8dA1 ARG 218 HD2 0.01 0.19 -0.05 -0.04 3.22 3.33 2q8dA1 ARG 218 HD3 0.03 -0.08 0.02 -0.04 3.22 3.15 2q8dA1 LEU 219 H -0.09 0.44 -0.02 -0.55 8.37 8.15 2q8dA1 LEU 219 HA -0.23 0.03 0.49 -0.75 4.35 3.88 2q8dA1 LEU 219 HB2 -0.32 0.06 0.08 -0.04 1.64 1.41 2q8dA1 LEU 219 HB3 -0.45 0.16 0.14 -0.04 1.64 1.45 2q8dA1 LEU 219 HG -0.64 -0.07 -0.24 -0.04 1.64 0.65 2q8dA1 LEU 219 HD13 -0.82 -0.00 -0.05 -0.04 0.93 0.02 2q8dA1 LEU 219 HD23 -0.96 0.00 -0.10 -0.04 0.89 -0.21 2q8dA1 GLU 220 H -0.16 0.49 -0.16 -0.55 8.60 8.22 2q8dA1 GLU 220 HA -0.22 -0.03 0.41 -0.75 4.29 3.70 2q8dA1 GLU 220 HB2 0.01 0.12 0.14 -0.04 2.09 2.32 2q8dA1 GLU 220 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 2q8dA1 GLU 220 HG2 -0.08 -0.09 -0.01 -0.04 2.34 2.13 2q8dA1 GLU 220 HG3 -0.11 0.16 -0.00 -0.04 2.34 2.35 2q8dA1 ARG 221 H -0.04 0.59 -0.04 -0.55 8.46 8.41 2q8dA1 ARG 221 HA -0.02 -0.01 0.48 -0.75 4.34 4.03 2q8dA1 ARG 221 HB2 -0.02 0.06 0.16 -0.04 1.90 2.07 2q8dA1 ARG 221 HB3 -0.05 0.18 0.14 -0.04 1.80 2.03 2q8dA1 LEU 222 H -0.12 0.45 -0.26 -0.55 8.37 7.90 2q8dA1 LEU 222 HA -0.28 0.04 0.51 -0.75 4.35 3.87 2q8dA1 LEU 222 HB2 -0.16 0.08 0.09 -0.04 1.64 1.61 2q8dA1 LEU 222 HB3 -0.16 0.12 0.14 -0.04 1.64 1.70 2q8dA1 LEU 222 HG -0.08 -0.06 -0.24 -0.04 1.64 1.21 2q8dA1 LEU 222 HD13 -0.69 0.00 -0.00 -0.04 0.93 0.20 2q8dA1 LEU 222 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 2q8dA1 ALA 223 H -0.08 0.63 -0.01 -0.55 8.40 8.38 2q8dA1 ALA 223 HA 0.27 -0.00 0.39 -0.75 4.34 4.23 2q8dA1 ALA 223 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2q8dA1 LYS 224 H 0.10 0.76 -0.16 -0.55 8.42 8.56 2q8dA1 LYS 224 HA 0.36 -0.00 0.32 -0.75 4.32 4.25 2q8dA1 LYS 224 HB2 0.05 0.10 0.11 -0.04 1.87 2.10 2q8dA1 LYS 224 HB3 0.09 -0.04 -0.05 -0.04 1.79 1.74 2q8dA1 LYS 224 HG2 0.34 -0.07 0.01 -0.04 1.46 1.70 2q8dA1 LYS 224 HG3 0.17 0.07 0.01 -0.04 1.46 1.67 2q8dA1 LYS 224 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.62 2q8dA1 LYS 224 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 2q8dA1 LYS 224 HE2 0.11 0.04 -0.00 -0.04 2.99 3.09 2q8dA1 LYS 224 HE3 0.05 -0.06 -0.07 -0.04 2.99 2.87 2q8dA1 GLY 225 H -0.09 0.41 -0.34 -0.55 8.43 7.87 2q8dA1 GLY 225 HA2 -0.13 -0.02 0.46 -0.51 4.01 3.81 2q8dA1 GLY 225 HA3 -0.29 0.05 0.30 -0.51 4.01 3.55 2q8dA1 PHE 226 H -0.14 0.54 -0.11 -0.55 8.34 8.07 2q8dA1 PHE 226 HA -0.31 0.07 0.67 -0.75 4.62 4.29 2q8dA1 PHE 226 HB2 -0.31 0.06 0.08 -0.04 3.15 2.94 2q8dA1 PHE 226 HB3 -0.82 -0.07 0.00 -0.04 3.06 2.13 2q8dA1 PHE 226 HD2 -0.28 -0.00 -0.03 -0.04 7.28 6.93 2q8dA1 PHE 226 HE2 -0.34 -0.02 -0.04 -0.04 7.38 6.94 2q8dA1 PHE 226 HZ -0.24 -0.02 -0.03 -0.04 7.32 7.00 2q8dA1 PHE 227 H 0.10 0.53 -0.27 -0.55 8.34 8.15 2q8dA1 PHE 227 HA -0.05 0.14 0.82 -0.75 4.62 4.77 2q8dA1 PHE 227 HB2 -0.39 0.06 0.13 -0.04 3.15 2.92 2q8dA1 PHE 227 HB3 -0.34 -0.21 0.12 -0.04 3.06 2.59 2q8dA1 PHE 227 HD2 0.13 0.03 -0.01 -0.04 7.28 7.39 2q8dA1 PHE 227 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.28 2q8dA1 PHE 227 HZ 0.00 -0.00 -0.15 -0.04 7.32 7.13 2q8dA1 PRO 228 HA -0.03 0.20 0.51 -0.51 4.44 4.62 2q8dA1 PRO 228 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 2q8dA1 PRO 228 HB3 -0.03 0.13 0.10 -0.04 2.02 2.17 2q8dA1 PRO 228 HG2 -0.02 -0.08 0.03 -0.04 2.03 1.92 2q8dA1 PRO 228 HG3 -0.04 0.10 0.04 -0.04 2.03 2.09 2q8dA1 PRO 228 HD2 -0.03 0.05 0.01 -0.04 3.68 3.67 2q8dA1 PRO 228 HD3 -0.07 0.37 -0.41 -0.04 3.65 3.50 2q8dA1 GLY 229 H -0.01 0.16 -0.15 -0.55 8.43 7.88 2q8dA1 GLY 229 HA2 -0.02 0.11 0.53 -0.51 4.01 4.12 2q8dA1 GLY 229 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2q8dA1 SER 230 H -0.13 0.12 -0.17 -0.55 8.46 7.73 2q8dA1 SER 230 HA -0.12 0.03 0.42 -0.75 4.49 4.07 2q8dA1 SER 230 HB2 -1.05 0.19 0.04 -0.04 3.95 3.10 2q8dA1 SER 230 HB3 -0.67 -0.05 0.01 -0.04 3.93 3.18 2q8dA1 ALA 231 H -0.23 0.36 -0.29 -0.55 8.40 7.69 2q8dA1 ALA 231 HA 0.17 0.11 0.59 -0.75 4.34 4.46 2q8dA1 ALA 231 HB3 0.09 0.02 0.09 -0.04 1.41 1.58 2q8dA1 GLN 232 H -0.02 0.35 -0.25 -0.55 8.47 8.00 2q8dA1 GLN 232 HA 0.03 0.05 0.51 -0.75 4.36 4.19 2q8dA1 GLN 232 HB2 -0.00 0.18 0.23 -0.04 2.15 2.52 2q8dA1 GLN 232 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 2q8dA1 GLN 232 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 2q8dA1 GLN 232 HG3 0.02 -0.02 0.06 -0.04 2.39 2.40 2q8dA1 GLN 232 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2q8dA1 GLN 232 HE22 0.01 -0.03 0.01 -0.04 7.69 7.65 2q8dA1 SER 233 H 0.01 0.24 -0.25 -0.55 8.46 7.91 2q8dA1 SER 233 HA 0.04 0.08 0.45 -0.75 4.49 4.31 2q8dA1 SER 233 HB2 0.06 0.02 0.01 -0.04 3.95 4.00 2q8dA1 SER 233 HB3 0.06 -0.05 0.04 -0.04 3.93 3.93 2q8dA1 CYS 234 H 0.09 0.44 -0.22 -0.55 8.50 8.26 2q8dA1 CYS 234 HA 0.12 0.10 0.85 -0.75 4.58 4.90 2q8dA1 CYS 234 HB2 0.24 0.08 -0.25 -0.04 2.97 3.00 2q8dA1 CYS 234 HB3 0.18 0.05 0.01 -0.04 2.97 3.17 2q8dA1 GLU 235 H 0.10 0.10 0.14 -0.55 8.60 8.39 2q8dA1 GLU 235 HA 0.09 0.20 0.48 -0.75 4.29 4.30 2q8dA1 GLU 235 HB2 0.07 -0.04 0.17 -0.04 2.09 2.25 2q8dA1 GLU 235 HB3 0.07 0.11 -0.06 -0.04 1.99 2.07 2q8dA1 GLU 235 HG2 0.06 -0.00 0.09 -0.04 2.34 2.45 2q8dA1 GLU 235 HG3 0.06 0.04 0.06 -0.04 2.34 2.45 2q8dA1 ALA 236 H 0.10 -0.09 -0.42 -0.55 8.40 7.45 2q8dA1 ALA 236 HA 0.02 0.22 0.63 -0.75 4.34 4.45 2q8dA1 ALA 236 HB3 0.07 0.01 -0.30 -0.04 1.41 1.14 2q8dA1 PHE 237 H 0.09 0.40 -0.12 -0.55 8.34 8.16 2q8dA1 PHE 237 HA -0.77 0.00 0.14 -0.75 4.62 3.24 2q8dA1 PHE 237 HB2 -0.26 -0.02 0.05 -0.04 3.15 2.89 2q8dA1 PHE 237 HB3 -0.10 0.23 0.02 -0.04 3.06 3.16 2q8dA1 PHE 237 HD2 -0.09 0.05 -0.18 -0.04 7.28 7.02 2q8dA1 PHE 237 HE2 -0.06 0.02 -0.14 -0.04 7.38 7.15 2q8dA1 PHE 237 HZ 0.21 0.13 -0.45 -0.04 7.32 7.17 2q8dA1 LEU 238 H -0.49 0.13 -0.36 -0.55 8.37 7.11 2q8dA1 LEU 238 HA -0.17 0.06 0.47 -0.75 4.35 3.95 2q8dA1 LEU 238 HB2 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2q8dA1 LEU 238 HB3 0.11 0.21 0.07 -0.04 1.64 1.98 2q8dA1 LEU 238 HG -0.79 -0.07 -0.04 -0.04 1.64 0.70 2q8dA1 LEU 238 HD13 -0.31 0.01 -0.11 -0.04 0.93 0.48 2q8dA1 LEU 238 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.62 2q8dA1 ARG 239 H -0.07 0.43 -0.23 -0.55 8.46 8.04 2q8dA1 ARG 239 HA 0.10 0.14 0.51 -0.75 4.34 4.35 2q8dA1 ARG 239 HB2 0.09 0.05 0.09 -0.04 1.90 2.09 2q8dA1 ARG 239 HB3 0.12 -0.05 0.12 -0.04 1.80 1.94 2q8dA1 ARG 239 HG2 0.09 0.02 0.02 -0.04 1.67 1.76 2q8dA1 ARG 239 HG3 0.06 0.05 0.08 -0.04 1.67 1.82 2q8dA1 ARG 239 HD2 0.10 -0.21 0.13 -0.04 3.22 3.20 2q8dA1 ARG 239 HD3 0.10 -0.05 0.07 -0.04 3.22 3.30 2q8dA1 HIS 240 H -0.06 0.38 -0.35 -0.55 8.41 7.83 2q8dA1 HIS 240 HA 0.05 0.05 0.52 -0.75 4.63 4.50 2q8dA1 HIS 240 HB2 0.06 0.02 0.05 -0.04 3.26 3.35 2q8dA1 HIS 240 HB3 0.02 0.00 0.08 -0.04 3.20 3.26 2q8dA1 HIS 240 HD2 0.07 -0.03 -0.21 -0.04 6.97 6.75 2q8dA1 HIS 240 HE1 0.09 0.02 -0.05 -0.04 7.75 7.77 2q8dA1 LYS 241 H 0.10 0.37 -0.54 -0.55 8.42 7.79 2q8dA1 LYS 241 HA 0.09 0.15 0.20 -0.75 4.32 4.01 2q8dA1 LYS 241 HB2 0.02 0.10 -0.17 -0.04 1.87 1.78 2q8dA1 LYS 241 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.78 2q8dA1 LYS 241 HG2 -0.23 0.07 -0.10 -0.04 1.46 1.17 2q8dA1 LYS 241 HG3 -0.00 0.06 -0.13 -0.04 1.46 1.34 2q8dA1 LYS 241 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.51 2q8dA1 LYS 241 HD3 -0.18 -0.05 -0.06 -0.04 1.68 1.35 2q8dA1 LYS 241 HE2 -0.92 0.04 -0.10 -0.04 2.99 1.97 2q8dA1 LYS 241 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 2q8dA1 MET 242 H 0.07 0.04 -0.19 -0.55 8.47 7.85 2q8dA1 MET 242 HA -0.01 0.29 0.94 -0.75 4.52 4.98 2q8dA1 MET 242 HB2 -0.02 -0.06 0.00 -0.04 2.15 2.03 2q8dA1 MET 242 HB3 -0.18 -0.06 0.14 -0.04 2.03 1.89 2q8dA1 MET 242 HG2 -0.10 0.22 0.05 -0.04 2.63 2.77 2q8dA1 MET 242 HG3 0.03 0.18 -0.35 -0.04 2.56 2.38 2q8dA1 MET 242 HE3 -0.45 0.04 -0.03 -0.04 2.10 1.61 2q8dA1 THR 243 H 0.09 0.13 -0.01 -0.55 8.28 7.93 2q8dA1 THR 243 HA 0.02 0.31 0.73 -0.75 4.39 4.71 2q8dA1 THR 243 HB 0.12 0.01 0.15 -0.04 4.32 4.56 2q8dA1 THR 243 HG23 0.15 0.01 -0.14 -0.04 1.22 1.20 2q8dA1 LEU 244 H 0.25 0.73 0.33 -0.55 8.37 9.13 2q8dA1 LEU 244 HA 0.44 0.06 0.84 -0.75 4.35 4.93 2q8dA1 LEU 244 HB2 0.46 -0.04 -0.06 -0.04 1.64 1.96 2q8dA1 LEU 244 HB3 0.43 -0.00 -0.12 -0.04 1.64 1.91 2q8dA1 LEU 244 HG 0.13 0.03 -0.31 -0.04 1.64 1.44 2q8dA1 LEU 244 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.58 2q8dA1 LEU 244 HD23 0.04 0.01 -0.30 -0.04 0.89 0.59 2q8dA1 ILE 245 H 0.75 0.24 0.05 -0.55 8.25 8.74 2q8dA1 ILE 245 HA 0.11 0.38 0.91 -0.75 4.18 4.82 2q8dA1 ILE 245 HB -0.14 -0.04 0.03 -0.04 1.89 1.70 2q8dA1 ILE 245 HG12 0.10 0.07 -0.06 -0.04 1.49 1.55 2q8dA1 ILE 245 HG13 0.26 -0.12 -0.72 -0.04 1.21 0.59 2q8dA1 ILE 245 HG23 -0.17 0.03 -0.12 -0.04 0.93 0.62 2q8dA1 ILE 245 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 2q8dA1 SER 246 H -0.28 0.54 0.23 -0.55 8.46 8.40 2q8dA1 SER 246 HA -1.95 0.15 0.46 -0.75 4.49 2.39 2q8dA1 SER 246 HB2 -1.82 0.04 0.12 -0.04 3.95 2.25 2q8dA1 SER 246 HB3 -0.84 0.06 0.14 -0.04 3.93 3.26 2q8dA1 PRO 247 HA -0.87 0.17 0.40 -0.51 4.44 3.63 2q8dA1 PRO 247 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.20 2q8dA1 PRO 247 HB3 -0.49 0.11 0.06 -0.04 2.02 1.66 2q8dA1 PRO 247 HG2 -0.23 -0.03 0.06 -0.04 2.03 1.78 2q8dA1 PRO 247 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 2q8dA1 PRO 247 HD2 -1.62 0.06 0.21 -0.04 3.68 2.28 2q8dA1 PRO 247 HD3 -0.89 0.23 0.15 -0.04 3.65 3.09 2q8dA1 LEU 248 H -0.36 0.12 -0.19 -0.55 8.37 7.39 2q8dA1 LEU 248 HA -0.05 0.10 0.43 -0.75 4.35 4.07 2q8dA1 LEU 248 HB2 -0.19 -0.03 0.00 -0.04 1.64 1.38 2q8dA1 LEU 248 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.51 2q8dA1 LEU 248 HG -0.08 -0.03 -0.00 -0.04 1.64 1.49 2q8dA1 LEU 248 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2q8dA1 LEU 248 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2q8dA1 MET 249 H -0.26 0.10 -0.32 -0.55 8.47 7.44 2q8dA1 MET 249 HA -0.01 0.07 0.51 -0.75 4.52 4.33 2q8dA1 MET 249 HB2 -0.20 -0.11 0.08 -0.04 2.15 1.88 2q8dA1 MET 249 HB3 -0.18 0.16 0.01 -0.04 2.03 1.98 2q8dA1 MET 249 HG2 -0.27 0.05 -0.08 -0.04 2.63 2.29 2q8dA1 MET 249 HG3 0.04 0.00 -0.13 -0.04 2.56 2.43 2q8dA1 MET 249 HE3 -0.11 -0.02 -0.03 -0.04 2.10 1.89 2q8dA1 LEU 250 H -0.24 0.30 -0.29 -0.55 8.37 7.60 2q8dA1 LEU 250 HA -0.04 0.04 0.35 -0.75 4.35 3.94 2q8dA1 LEU 250 HB2 -0.49 0.07 0.08 -0.04 1.64 1.26 2q8dA1 LEU 250 HB3 -0.12 0.11 -0.05 -0.04 1.64 1.55 2q8dA1 LEU 250 HG -0.38 0.11 -0.17 -0.04 1.64 1.16 2q8dA1 LEU 250 HD13 -0.56 0.00 -0.15 -0.04 0.93 0.19 2q8dA1 LEU 250 HD23 -0.38 -0.02 -0.13 -0.04 0.89 0.31 2q8dA1 LYS 251 H 0.01 0.51 -0.07 -0.55 8.42 8.32 2q8dA1 LYS 251 HA 0.15 0.08 0.43 -0.75 4.32 4.22 2q8dA1 LYS 251 HB2 0.05 0.02 0.17 -0.04 1.87 2.07 2q8dA1 LYS 251 HB3 0.05 -0.03 -0.06 -0.04 1.79 1.72 2q8dA1 LYS 251 HG2 0.21 0.01 0.02 -0.04 1.46 1.65 2q8dA1 LYS 251 HG3 0.46 0.12 0.01 -0.04 1.46 2.01 2q8dA1 LYS 251 HD2 0.21 -0.04 -0.07 -0.04 1.69 1.75 2q8dA1 LYS 251 HD3 0.10 -0.05 -0.04 -0.04 1.68 1.65 2q8dA1 LYS 251 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2q8dA1 LYS 251 HE3 0.05 0.03 -0.04 -0.04 2.99 3.00 2q8dA1 LYS 252 H -0.03 0.51 -0.16 -0.55 8.42 8.19 2q8dA1 LYS 252 HA -0.14 -0.03 0.42 -0.75 4.32 3.82 2q8dA1 LYS 252 HB2 -0.09 0.04 0.15 -0.04 1.87 1.93 2q8dA1 LYS 252 HB3 -0.07 0.19 0.09 -0.04 1.79 1.97 2q8dA1 LYS 252 HG2 -0.75 0.02 -0.11 -0.04 1.46 0.58 2q8dA1 LYS 252 HG3 -0.25 -0.06 0.07 -0.04 1.46 1.18 2q8dA1 LYS 252 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.52 2q8dA1 LYS 252 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2q8dA1 LYS 252 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.79 2q8dA1 LYS 252 HE3 -0.10 -0.04 -0.00 -0.04 2.99 2.81 2q8dA1 TYR 253 H 0.08 0.30 -0.49 -0.55 8.29 7.64 2q8dA1 TYR 253 HA -0.02 0.15 0.84 -0.75 4.56 4.77 2q8dA1 TYR 253 HB2 -0.03 0.06 0.05 -0.04 3.06 3.10 2q8dA1 TYR 253 HB3 -0.05 -0.04 0.12 -0.04 2.98 2.97 2q8dA1 TYR 253 HD2 -0.00 0.15 -0.00 -0.04 7.15 7.25 2q8dA1 TYR 253 HE2 0.06 -0.04 -0.03 -0.04 6.85 6.80 2q8dA1 GLY 254 H 0.01 0.41 -0.32 -0.55 8.43 7.99 2q8dA1 GLY 254 HA2 0.01 0.02 0.28 -0.51 4.01 3.80 2q8dA1 GLY 254 HA3 -0.00 -0.05 0.25 -0.51 4.01 3.71 2q8dA1 ILE 255 H 0.05 0.43 -0.18 -0.55 8.25 7.99 2q8dA1 ILE 255 HA -0.03 0.15 0.84 -0.75 4.18 4.39 2q8dA1 ILE 255 HB -0.03 -0.10 0.02 -0.04 1.89 1.74 2q8dA1 ILE 255 HG12 -0.06 -0.04 -0.19 -0.04 1.49 1.17 2q8dA1 ILE 255 HG13 0.01 0.11 -0.30 -0.04 1.21 0.99 2q8dA1 ILE 255 HG23 -0.08 0.03 -0.09 -0.04 0.93 0.75 2q8dA1 ILE 255 HD13 -0.10 -0.03 -0.05 -0.04 0.88 0.66 2q8dA1 PRO 256 HA -0.04 0.02 0.51 -0.51 4.44 4.43 2q8dA1 PRO 256 HB2 -0.16 0.03 0.02 -0.04 2.28 2.13 2q8dA1 PRO 256 HB3 -0.16 0.02 0.08 -0.04 2.02 1.92 2q8dA1 PRO 256 HG2 -1.27 -0.00 0.08 -0.04 2.03 0.80 2q8dA1 PRO 256 HG3 -0.32 0.05 0.05 -0.04 2.03 1.77 2q8dA1 PRO 256 HD2 -0.25 0.03 0.23 -0.04 3.68 3.65 2q8dA1 PRO 256 HD3 -0.20 0.28 0.33 -0.04 3.65 4.02 2q8dA1 PHE 257 H -0.19 0.28 0.32 -0.55 8.34 8.20 2q8dA1 PHE 257 HA 0.15 0.29 0.85 -0.75 4.62 5.16 2q8dA1 PHE 257 HB2 0.32 0.05 0.13 -0.04 3.15 3.61 2q8dA1 PHE 257 HB3 0.09 0.05 -0.28 -0.04 3.06 2.88 2q8dA1 PHE 257 HD2 0.19 0.25 -0.14 -0.04 7.28 7.54 2q8dA1 PHE 257 HE2 0.15 -0.05 -0.08 -0.04 7.38 7.35 2q8dA1 PHE 257 HZ 0.08 -0.09 -0.08 -0.04 7.32 7.18 2q8dA1 ASP 258 H 0.40 0.50 0.43 -0.55 8.40 9.19 2q8dA1 ASP 258 HA -0.02 0.11 0.81 -0.75 4.63 4.78 2q8dA1 ASP 258 HB2 0.06 0.13 -0.06 -0.04 2.71 2.80 2q8dA1 ASP 258 HB3 0.13 0.01 0.04 -0.04 2.70 2.84 2q8dA1 LYS 259 H 0.12 0.25 0.26 -0.55 8.42 8.49 2q8dA1 LYS 259 HA 0.21 0.38 1.10 -0.75 4.32 5.25 2q8dA1 LYS 259 HB2 0.13 -0.07 0.03 -0.04 1.87 1.92 2q8dA1 LYS 259 HB3 0.07 0.00 0.01 -0.04 1.79 1.83 2q8dA1 LYS 259 HG2 0.72 0.06 -0.06 -0.04 1.46 2.14 2q8dA1 LYS 259 HG3 0.59 -0.04 -0.37 -0.04 1.46 1.60 2q8dA1 LYS 259 HD2 0.33 -0.01 -0.05 -0.04 1.69 1.92 2q8dA1 LYS 259 HD3 0.43 -0.05 -0.07 -0.04 1.68 1.95 2q8dA1 LYS 259 HE2 0.90 0.01 -0.07 -0.04 2.99 3.80 2q8dA1 LYS 259 HE3 0.74 0.03 -0.08 -0.04 2.99 3.64 2q8dA1 VAL 260 H 0.02 0.66 0.34 -0.55 8.24 8.71 2q8dA1 VAL 260 HA -0.08 0.07 0.59 -0.75 4.13 3.96 2q8dA1 VAL 260 HB -0.02 0.05 -0.26 -0.04 2.12 1.85 2q8dA1 VAL 260 HG13 -0.09 -0.00 -0.25 -0.04 0.97 0.59 2q8dA1 VAL 260 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 2q8dA1 THR 261 H -0.13 0.19 0.12 -0.55 8.28 7.91 2q8dA1 THR 261 HA -0.04 0.21 1.01 -0.75 4.39 4.81 2q8dA1 THR 261 HB -0.14 -0.03 0.09 -0.04 4.32 4.19 2q8dA1 THR 261 HG23 -0.13 0.00 -0.28 -0.04 1.22 0.77 2q8dA1 GLN 262 H 0.08 0.85 0.26 -0.55 8.47 9.12 2q8dA1 GLN 262 HA -0.06 0.07 0.70 -0.75 4.36 4.31 2q8dA1 GLN 262 HB2 -0.03 -0.01 -0.07 -0.04 2.15 1.99 2q8dA1 GLN 262 HB3 0.25 0.08 0.14 -0.04 2.02 2.45 2q8dA1 GLN 262 HG2 -0.08 0.10 -0.26 -0.04 2.40 2.12 2q8dA1 GLN 262 HG3 -0.09 -0.01 -0.15 -0.04 2.39 2.09 2q8dA1 GLN 262 HE21 0.02 -0.11 -0.22 -0.04 6.97 6.62 2q8dA1 GLN 262 HE22 -0.13 0.57 0.07 -0.04 7.69 8.17 2q8dA1 GLU 263 H -0.09 0.14 0.11 -0.55 8.60 8.22 2q8dA1 GLU 263 HA -0.09 0.11 0.70 -0.75 4.29 4.25 2q8dA1 GLU 263 HB2 -0.06 0.10 -0.08 -0.04 2.09 2.00 2q8dA1 GLU 263 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.98 2q8dA1 GLU 263 HG2 -0.06 -0.02 -0.08 -0.04 2.34 2.15 2q8dA1 GLU 263 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 2q8dA1 ALA 264 H -0.08 0.14 0.05 -0.55 8.40 7.96 2q8dA1 ALA 264 HA -0.24 0.12 0.38 -0.75 4.34 3.84 2q8dA1 ALA 264 HB3 -0.06 0.05 0.02 -0.04 1.41 1.37 2q8dA1 GLY 265 H -0.51 0.74 0.33 -0.55 8.43 8.45 2q8dA1 GLY 265 HA2 -0.13 -0.02 0.34 -0.51 4.01 3.69 2q8dA1 GLY 265 HA3 -0.04 0.11 0.72 -0.51 4.01 4.29 2q8dA1 GLU 266 H -0.38 0.30 0.11 -0.55 8.60 8.08 2q8dA1 GLU 266 HA -0.11 0.23 1.06 -0.75 4.29 4.72 2q8dA1 GLU 266 HB2 -0.15 0.12 0.09 -0.04 2.09 2.11 2q8dA1 GLU 266 HB3 -0.10 0.02 -0.05 -0.04 1.99 1.81 2q8dA1 GLU 266 HG2 -0.12 0.02 -0.05 -0.04 2.34 2.15 2q8dA1 GLU 266 HG3 -0.10 0.06 -0.41 -0.04 2.34 1.85 2q8dA1 PHE 267 H 0.15 0.64 0.37 -0.55 8.34 8.95 2q8dA1 PHE 267 HA 0.13 0.26 1.04 -0.75 4.62 5.30 2q8dA1 PHE 267 HB2 0.06 0.10 0.24 -0.04 3.15 3.51 2q8dA1 PHE 267 HB3 0.30 -0.03 -0.06 -0.04 3.06 3.23 2q8dA1 PHE 267 HD2 0.08 0.08 -0.06 -0.04 7.28 7.34 2q8dA1 PHE 267 HE2 -0.08 -0.01 -0.07 -0.04 7.38 7.17 2q8dA1 PHE 267 HZ 0.19 0.04 -0.05 -0.04 7.32 7.46 2q8dA1 MET 268 H 0.10 0.75 0.44 -0.55 8.47 9.20 2q8dA1 MET 268 HA -0.16 0.29 1.03 -0.75 4.52 4.93 2q8dA1 MET 268 HB2 -0.48 -0.06 0.08 -0.04 2.15 1.64 2q8dA1 MET 268 HB3 -1.06 0.06 -0.06 -0.04 2.03 0.92 2q8dA1 MET 268 HG2 -0.28 -0.02 -0.18 -0.04 2.63 2.11 2q8dA1 MET 268 HG3 -1.59 0.00 -0.13 -0.04 2.56 0.80 2q8dA1 MET 268 HE3 -0.59 0.04 -0.24 -0.04 2.10 1.27 2q8dA1 ILE 269 H -0.08 0.71 0.28 -0.55 8.25 8.62 2q8dA1 ILE 269 HA -0.03 0.33 0.99 -0.75 4.18 4.72 2q8dA1 ILE 269 HB -0.03 -0.05 0.04 -0.04 1.89 1.81 2q8dA1 ILE 269 HG12 0.15 -0.02 -0.01 -0.04 1.49 1.57 2q8dA1 ILE 269 HG13 0.19 0.05 -0.11 -0.04 1.21 1.30 2q8dA1 ILE 269 HG23 -0.56 -0.00 -0.18 -0.04 0.93 0.15 2q8dA1 ILE 269 HD13 0.26 -0.02 -0.17 -0.04 0.88 0.91 2q8dA1 THR 270 H -0.18 0.40 0.24 -0.55 8.28 8.19 2q8dA1 THR 270 HA -0.14 0.37 1.07 -0.75 4.39 4.93 2q8dA1 THR 270 HB -0.18 0.24 0.18 -0.04 4.32 4.53 2q8dA1 THR 270 HG23 -0.55 -0.01 -0.15 -0.04 1.22 0.47 2q8dA1 PHE 271 H 0.10 0.61 0.25 -0.55 8.34 8.76 2q8dA1 PHE 271 HA -0.54 0.03 0.60 -0.75 4.62 3.95 2q8dA1 PHE 271 HB2 -0.07 0.07 0.02 -0.04 3.15 3.13 2q8dA1 PHE 271 HB3 -0.21 0.06 0.02 -0.04 3.06 2.89 2q8dA1 PHE 271 HD2 0.06 0.03 -0.46 -0.04 7.28 6.87 2q8dA1 PHE 271 HE2 0.12 -0.01 -0.34 -0.04 7.38 7.11 2q8dA1 PHE 271 HZ 0.09 -0.04 -0.28 -0.04 7.32 7.06 2q8dA1 PRO 272 HA -0.22 0.18 0.23 -0.51 4.44 4.12 2q8dA1 PRO 272 HB2 -1.47 -0.01 0.04 -0.04 2.28 0.80 2q8dA1 PRO 272 HB3 -0.54 0.21 0.13 -0.04 2.02 1.78 2q8dA1 PRO 272 HG2 -0.54 -0.10 -0.01 -0.04 2.03 1.33 2q8dA1 PRO 272 HG3 -0.56 -0.00 0.02 -0.04 2.03 1.44 2q8dA1 PRO 272 HD2 -0.61 0.09 0.12 -0.04 3.68 3.24 2q8dA1 PRO 272 HD3 -2.20 0.03 0.15 -0.04 3.65 1.60 2q8dA1 TYR 273 H 0.03 0.09 0.18 -0.55 8.29 8.05 2q8dA1 TYR 273 HA -0.08 -0.05 0.35 -0.75 4.56 4.03 2q8dA1 TYR 273 HB2 0.33 -0.04 -0.13 -0.04 3.06 3.17 2q8dA1 TYR 273 HB3 0.19 0.13 0.11 -0.04 2.98 3.37 2q8dA1 TYR 273 HD2 -0.02 0.02 0.13 -0.04 7.15 7.24 2q8dA1 TYR 273 HE2 0.09 -0.06 0.06 -0.04 6.85 6.91 2q8dA1 GLY 274 H -0.03 0.47 -0.30 -0.55 8.43 8.03 2q8dA1 GLY 274 HA2 0.03 0.19 0.86 -0.51 4.01 4.58 2q8dA1 GLY 274 HA3 0.11 0.02 0.43 -0.51 4.01 4.06 2q8dA1 TYR 275 H 0.08 0.23 0.08 -0.55 8.29 8.12 2q8dA1 TYR 275 HA -0.02 0.21 0.53 -0.75 4.56 4.53 2q8dA1 TYR 275 HB2 0.05 0.03 0.12 -0.04 3.06 3.22 2q8dA1 TYR 275 HB3 0.39 -0.01 -0.13 -0.04 2.98 3.18 2q8dA1 TYR 275 HD2 -0.11 0.04 -0.14 -0.04 7.15 6.91 2q8dA1 TYR 275 HE2 -0.21 -0.02 -0.11 -0.04 6.85 6.47 2q8dA1 HIS 276 H -0.27 0.54 0.41 -0.55 8.41 8.54 2q8dA1 HIS 276 HA 0.20 0.26 0.92 -0.75 4.63 5.26 2q8dA1 HIS 276 HB2 0.49 -0.01 0.10 -0.04 3.26 3.80 2q8dA1 HIS 276 HB3 0.32 0.01 -0.05 -0.04 3.20 3.44 2q8dA1 HIS 276 HD2 0.36 -0.03 -0.20 -0.04 6.97 7.05 2q8dA1 HIS 276 HE1 -0.06 -0.15 -0.05 -0.04 7.75 7.46 2q8dA1 ALA 277 H -0.34 0.55 0.39 -0.55 8.40 8.46 2q8dA1 ALA 277 HA -0.61 0.31 0.37 -0.75 4.34 3.66 2q8dA1 ALA 277 HB3 -1.48 -0.02 -0.03 -0.04 1.41 -0.16 2q8dA1 GLY 278 H -1.11 0.61 0.32 -0.55 8.43 7.70 2q8dA1 GLY 278 HA2 -0.50 -0.05 0.30 -0.51 4.01 3.25 2q8dA1 GLY 278 HA3 -1.27 0.26 0.72 -0.51 4.01 3.20 2q8dA1 PHE 279 H -0.74 0.54 0.33 -0.55 8.34 7.91 2q8dA1 PHE 279 HA -0.43 0.25 0.82 -0.75 4.62 4.50 2q8dA1 PHE 279 HB2 -0.76 0.12 -0.01 -0.04 3.15 2.45 2q8dA1 PHE 279 HB3 -1.18 0.04 -0.24 -0.04 3.06 1.64 2q8dA1 PHE 279 HD2 -0.57 0.10 -0.34 -0.04 7.28 6.44 2q8dA1 PHE 279 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.06 2q8dA1 PHE 279 HZ -0.20 -0.09 -0.12 -0.04 7.32 6.88 2q8dA1 ASN 280 H -0.11 0.66 0.25 -0.55 8.53 8.78 2q8dA1 ASN 280 HA 0.02 0.12 0.98 -0.75 4.76 5.13 2q8dA1 ASN 280 HB2 -0.03 0.17 0.08 -0.04 2.88 3.06 2q8dA1 ASN 280 HB3 0.06 0.06 -0.03 -0.04 2.79 2.84 2q8dA1 ASN 280 HD21 -0.16 -0.04 -0.22 -0.04 7.03 6.57 2q8dA1 ASN 280 HD22 -0.45 0.04 -0.06 -0.04 7.74 7.23 2q8dA1 HIS 281 H 0.28 0.64 0.15 -0.55 8.41 8.94 2q8dA1 HIS 281 HA 0.52 0.06 0.42 -0.75 4.63 4.88 2q8dA1 HIS 281 HB2 0.14 0.06 -0.01 -0.04 3.26 3.41 2q8dA1 HIS 281 HB3 0.18 -0.04 -0.05 -0.04 3.20 3.24 2q8dA1 HIS 281 HD2 -0.00 -0.00 -0.28 -0.04 6.97 6.63 2q8dA1 HIS 281 HE1 0.33 -0.08 -0.09 -0.04 7.75 7.87 2q8dA1 GLY 282 H 0.27 0.28 -0.17 -0.55 8.43 8.27 2q8dA1 GLY 282 HA2 0.36 0.05 0.36 -0.51 4.01 4.27 2q8dA1 GLY 282 HA3 0.27 0.02 0.33 -0.51 4.01 4.11 2q8dA1 PHE 283 H 0.36 0.13 0.12 -0.55 8.34 8.40 2q8dA1 PHE 283 HA 0.25 0.52 0.55 -0.75 4.62 5.19 2q8dA1 PHE 283 HB2 0.16 0.04 0.13 -0.04 3.15 3.44 2q8dA1 PHE 283 HB3 0.17 -0.08 0.15 -0.04 3.06 3.27 2q8dA1 PHE 283 HD2 0.34 0.08 0.01 -0.04 7.28 7.67 2q8dA1 PHE 283 HE2 0.43 -0.03 -0.08 -0.04 7.38 7.66 2q8dA1 PHE 283 HZ 0.42 -0.05 -0.08 -0.04 7.32 7.57 2q8dA1 ASN 284 H -0.18 0.46 0.40 -0.55 8.53 8.66 2q8dA1 ASN 284 HA -0.43 0.06 0.61 -0.75 4.76 4.25 2q8dA1 ASN 284 HB2 -0.25 0.07 0.12 -0.04 2.88 2.79 2q8dA1 ASN 284 HB3 -0.08 -0.00 -0.14 -0.04 2.79 2.53 2q8dA1 ASN 284 HD21 -0.05 -0.12 -0.17 -0.04 7.03 6.66 2q8dA1 ASN 284 HD22 -0.07 0.52 -0.24 -0.04 7.74 7.90 2q8dA1 CYS 285 H -0.75 0.58 0.31 -0.55 8.50 8.10 2q8dA1 CYS 285 HA -0.63 0.40 1.05 -0.75 4.58 4.65 2q8dA1 CYS 285 HB2 -0.93 0.03 -0.09 -0.04 2.97 1.94 2q8dA1 CYS 285 HB3 -1.77 -0.12 0.13 -0.04 2.97 1.17 2q8dA1 ALA 286 H -0.28 0.66 0.38 -0.55 8.40 8.61 2q8dA1 ALA 286 HA -0.15 0.17 1.18 -0.75 4.34 4.79 2q8dA1 ALA 286 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.26 2q8dA1 GLU 287 H 0.07 0.72 0.44 -0.55 8.60 9.29 2q8dA1 GLU 287 HA 0.18 0.41 1.14 -0.75 4.29 5.26 2q8dA1 GLU 287 HB2 0.43 -0.07 0.04 -0.04 2.09 2.45 2q8dA1 GLU 287 HB3 0.36 -0.04 0.21 -0.04 1.99 2.47 2q8dA1 GLU 287 HG2 0.25 -0.03 -0.14 -0.04 2.34 2.38 2q8dA1 GLU 287 HG3 0.20 0.27 0.13 -0.04 2.34 2.90 2q8dA1 SER 288 H 0.24 0.61 0.42 -0.55 8.46 9.18 2q8dA1 SER 288 HA 0.18 0.19 0.87 -0.75 4.49 4.97 2q8dA1 SER 288 HB2 0.16 0.11 0.22 -0.04 3.95 4.41 2q8dA1 SER 288 HB3 0.16 -0.09 0.02 -0.04 3.93 3.98 2q8dA1 THR 289 H 0.11 0.48 0.42 -0.55 8.28 8.74 2q8dA1 THR 289 HA -0.01 0.35 0.50 -0.75 4.39 4.47 2q8dA1 THR 289 HB -0.01 -0.09 -0.29 -0.04 4.32 3.89 2q8dA1 THR 289 HG23 -0.04 0.06 -0.18 -0.04 1.22 1.02 2q8dA1 ASN 290 H -0.04 0.39 0.30 -0.55 8.53 8.63 2q8dA1 ASN 290 HA -0.03 0.22 1.11 -0.75 4.76 5.30 2q8dA1 ASN 290 HB2 -0.10 0.06 0.25 -0.04 2.88 3.05 2q8dA1 ASN 290 HB3 -0.18 -0.05 0.15 -0.04 2.79 2.67 2q8dA1 ASN 290 HD21 0.03 -0.12 -0.07 -0.04 7.03 6.82 2q8dA1 ASN 290 HD22 -0.07 0.47 0.11 -0.04 7.74 8.21 2q8dA1 PHE 291 H -0.34 0.58 0.23 -0.55 8.34 8.26 2q8dA1 PHE 291 HA -0.23 0.05 0.44 -0.75 4.62 4.12 2q8dA1 PHE 291 HB2 -0.20 -0.19 0.14 -0.04 3.15 2.86 2q8dA1 PHE 291 HB3 -0.20 0.17 -0.18 -0.04 3.06 2.81 2q8dA1 PHE 291 HD2 -0.24 0.03 -0.33 -0.04 7.28 6.70 2q8dA1 PHE 291 HE2 -0.46 0.06 -0.35 -0.04 7.38 6.58 2q8dA1 PHE 291 HZ -0.27 0.04 -0.12 -0.04 7.32 6.92 2q8dA1 ALA 292 H -0.00 0.10 0.21 -0.55 8.40 8.17 2q8dA1 ALA 292 HA -0.27 0.20 0.93 -0.75 4.34 4.44 2q8dA1 ALA 292 HB3 -0.46 0.01 -0.08 -0.04 1.41 0.84 2q8dA1 THR 293 H 0.16 0.28 0.27 -0.55 8.28 8.44 2q8dA1 THR 293 HA -0.08 0.15 0.58 -0.75 4.39 4.29 2q8dA1 THR 293 HB -0.08 -0.02 0.22 -0.04 4.32 4.40 2q8dA1 THR 293 HG23 -0.44 0.04 -0.13 -0.04 1.22 0.65 2q8dA1 ARG 294 H -0.09 0.19 0.17 -0.55 8.46 8.18 2q8dA1 ARG 294 HA -0.23 0.09 0.41 -0.75 4.34 3.86 2q8dA1 ARG 294 HB2 -0.08 -0.06 0.14 -0.04 1.90 1.86 2q8dA1 ARG 294 HB3 -0.10 0.16 0.02 -0.04 1.80 1.84 2q8dA1 ARG 294 HG2 -0.60 0.07 0.07 -0.04 1.67 1.17 2q8dA1 ARG 294 HG3 -0.32 -0.12 0.09 -0.04 1.67 1.28 2q8dA1 ARG 294 HD2 -0.05 -0.05 0.06 -0.04 3.22 3.14 2q8dA1 ARG 294 HD3 -0.02 0.08 0.05 -0.04 3.22 3.29 2q8dA1 ARG 295 H 0.04 -0.10 -0.18 -0.55 8.46 7.67 2q8dA1 ARG 295 HA 0.05 0.21 0.44 -0.75 4.34 4.29 2q8dA1 ARG 295 HB2 0.04 -0.22 -0.02 -0.04 1.90 1.66 2q8dA1 ARG 295 HB3 0.16 -0.06 -0.04 -0.04 1.80 1.82 2q8dA1 ARG 295 HG2 0.21 0.01 -0.12 -0.04 1.67 1.73 2q8dA1 ARG 295 HG3 0.08 0.08 -0.09 -0.04 1.67 1.69 2q8dA1 ARG 295 HD2 0.03 0.48 -0.04 -0.04 3.22 3.64 2q8dA1 ARG 295 HD3 -0.06 -0.31 -0.14 -0.04 3.22 2.67 2q8dA1 TRP 296 H 0.34 0.06 -0.28 -0.55 7.97 7.54 2q8dA1 TRP 296 HA 0.00 0.15 0.47 -0.75 4.62 4.48 2q8dA1 TRP 296 HB2 0.13 -0.06 0.19 -0.04 3.23 3.44 2q8dA1 TRP 296 HB3 -0.05 0.12 0.20 -0.04 3.23 3.47 2q8dA1 TRP 296 HD1 -0.15 0.28 0.09 -0.04 7.22 7.40 2q8dA1 TRP 296 HE1 -0.05 0.63 -0.38 -0.04 10.20 10.36 2q8dA1 TRP 296 HE3 -0.42 -0.01 -0.12 -0.04 7.59 7.00 2q8dA1 TRP 296 HZ2 -0.08 0.07 -0.05 -0.04 7.44 7.34 2q8dA1 TRP 296 HZ3 -2.09 -0.04 -0.12 -0.04 7.13 4.84 2q8dA1 TRP 296 HH2 -0.35 0.01 -0.12 -0.04 7.19 6.69 2q8dA1 ILE 297 H -0.04 0.32 -0.39 -0.55 8.25 7.58 2q8dA1 ILE 297 HA -1.08 -0.01 0.14 -0.75 4.18 2.47 2q8dA1 ILE 297 HB -0.16 0.19 0.09 -0.04 1.89 1.97 2q8dA1 ILE 297 HG12 -0.14 -0.07 -0.03 -0.04 1.49 1.22 2q8dA1 ILE 297 HG13 -0.04 -0.03 0.05 -0.04 1.21 1.14 2q8dA1 ILE 297 HG23 -0.21 -0.00 -0.24 -0.04 0.93 0.44 2q8dA1 ILE 297 HD13 -0.12 0.02 0.01 -0.04 0.88 0.75 2q8dA1 GLU 298 H -0.21 0.23 -0.20 -0.55 8.60 7.88 2q8dA1 GLU 298 HA -0.27 0.04 0.41 -0.75 4.29 3.72 2q8dA1 GLU 298 HB2 -0.17 -0.01 0.03 -0.04 2.09 1.90 2q8dA1 GLU 298 HB3 -0.26 0.07 -0.04 -0.04 1.99 1.72 2q8dA1 GLU 298 HG2 -0.19 -0.00 -0.16 -0.04 2.34 1.94 2q8dA1 GLU 298 HG3 -0.25 0.04 -0.16 -0.04 2.34 1.94 2q8dA1 TYR 299 H -0.08 0.26 -0.17 -0.55 8.29 7.75 2q8dA1 TYR 299 HA -0.17 0.04 0.47 -0.75 4.56 4.15 2q8dA1 TYR 299 HB2 -0.24 0.15 0.19 -0.04 3.06 3.11 2q8dA1 TYR 299 HB3 -0.03 0.00 -0.01 -0.04 2.98 2.91 2q8dA1 TYR 299 HD2 -0.01 0.05 -0.01 -0.04 7.15 7.14 2q8dA1 TYR 299 HE2 0.20 0.02 -0.12 -0.04 6.85 6.91 2q8dA1 GLY 300 H -1.00 0.46 -0.16 -0.55 8.43 7.18 2q8dA1 GLY 300 HA2 -0.10 0.18 0.44 -0.51 4.01 4.03 2q8dA1 GLY 300 HA3 -1.04 -0.06 0.23 -0.51 4.01 2.64 2q8dA1 LYS 301 H -0.36 0.29 -0.31 -0.55 8.42 7.49 2q8dA1 LYS 301 HA 0.04 -0.03 0.40 -0.75 4.32 3.98 2q8dA1 LYS 301 HB2 -0.19 0.11 0.16 -0.04 1.87 1.92 2q8dA1 LYS 301 HB3 0.06 -0.00 -0.00 -0.04 1.79 1.80 2q8dA1 LYS 301 HG2 -0.54 -0.08 -0.01 -0.04 1.46 0.79 2q8dA1 LYS 301 HG3 -0.40 0.04 -0.01 -0.04 1.46 1.04 2q8dA1 LYS 301 HD2 -0.56 -0.10 -0.13 -0.04 1.69 0.86 2q8dA1 LYS 301 HD3 -0.32 -0.01 -0.14 -0.04 1.68 1.16 2q8dA1 LYS 301 HE2 -0.13 0.11 -0.04 -0.04 2.99 2.89 2q8dA1 LYS 301 HE3 -1.16 -0.05 -0.05 -0.04 2.99 1.69 2q8dA1 GLN 302 H -0.11 0.27 -0.36 -0.55 8.47 7.72 2q8dA1 GLN 302 HA 0.00 0.14 0.63 -0.75 4.36 4.37 2q8dA1 GLN 302 HB2 -0.15 0.01 0.05 -0.04 2.15 2.02 2q8dA1 GLN 302 HB3 -0.09 -0.06 0.10 -0.04 2.02 1.93 2q8dA1 GLN 302 HG2 -0.04 0.00 -0.13 -0.04 2.40 2.19 2q8dA1 GLN 302 HG3 -0.13 0.16 0.01 -0.04 2.39 2.39 2q8dA1 GLN 302 HE21 -0.14 0.24 -0.06 -0.04 6.97 6.97 2q8dA1 GLN 302 HE22 -0.12 -0.13 -0.07 -0.04 7.69 7.33 2q8dA1 ALA 303 H 0.01 0.19 -0.41 -0.55 8.40 7.64 2q8dA1 ALA 303 HA 0.05 -0.05 0.30 -0.75 4.34 3.90 2q8dA1 ALA 303 HB3 0.12 0.02 -0.08 -0.04 1.41 1.43 2q8dA1 VAL 304 H 0.09 0.09 0.17 -0.55 8.24 8.03 2q8dA1 VAL 304 HA 0.06 0.14 0.76 -0.75 4.13 4.34 2q8dA1 VAL 304 HB 0.09 -0.07 0.15 -0.04 2.12 2.25 2q8dA1 VAL 304 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.88 2q8dA1 VAL 304 HG23 0.03 0.04 0.02 -0.04 0.95 1.00 2q8dA1 LEU 305 H 0.07 0.20 0.11 -0.55 8.37 8.21 2q8dA1 LEU 305 HA 0.10 0.10 0.62 -0.75 4.35 4.42 2q8dA1 LEU 305 HB2 0.08 0.03 -0.02 -0.04 1.64 1.69 2q8dA1 LEU 305 HB3 0.09 0.02 -0.00 -0.04 1.64 1.71 2q8dA1 LEU 305 HG 0.09 0.18 -0.11 -0.04 1.64 1.76 2q8dA1 LEU 305 HD13 0.10 0.02 -0.00 -0.04 0.93 1.01 2q8dA1 LEU 305 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.72 2q8dA1 CYS 306 H 0.10 0.13 0.13 -0.55 8.50 8.31 2q8dA1 CYS 306 HA 0.12 -0.11 0.40 -0.75 4.58 4.23 2q8dA1 CYS 306 HB2 0.18 0.10 0.05 -0.04 2.97 3.26 2q8dA1 CYS 306 HB3 0.14 0.03 0.14 -0.04 2.97 3.24 2q8dA1 SER 307 H 0.12 -0.05 0.24 -0.55 8.46 8.22 2q8dA1 SER 307 HA 0.08 0.24 0.68 -0.75 4.49 4.74 2q8dA1 SER 307 HB2 0.06 0.08 0.20 -0.04 3.95 4.25 2q8dA1 SER 307 HB3 0.07 0.10 0.11 -0.04 3.93 4.16 2q8dA1 CYS 308 H 0.13 -0.05 -0.14 -0.55 8.50 7.89 2q8dA1 CYS 308 HA 0.06 0.30 0.95 -0.75 4.58 5.13 2q8dA1 CYS 308 HB2 0.07 0.04 0.10 -0.04 2.97 3.13 2q8dA1 CYS 308 HB3 0.11 0.16 -0.07 -0.04 2.97 3.13 2q8dA1 ARG 309 H 0.07 0.17 -0.01 -0.55 8.46 8.14 2q8dA1 ARG 309 HA 0.02 0.20 0.83 -0.75 4.34 4.64 2q8dA1 ARG 309 HB2 0.04 -0.02 -0.01 -0.04 1.90 1.86 2q8dA1 ARG 309 HB3 0.01 -0.06 0.02 -0.04 1.80 1.72 2q8dA1 ARG 309 HG2 -0.07 0.11 -0.07 -0.04 1.67 1.61 2q8dA1 ARG 309 HG3 -0.07 -0.10 -0.30 -0.04 1.67 1.16 2q8dA1 ARG 309 HD2 -0.07 -0.03 -0.08 -0.04 3.22 3.00 2q8dA1 ARG 309 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 2q8dA1 LYS 310 H 0.02 0.16 0.13 -0.55 8.42 8.18 2q8dA1 LYS 310 HA 0.04 0.22 0.55 -0.75 4.32 4.38 2q8dA1 LYS 310 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 2q8dA1 LYS 310 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2q8dA1 LYS 310 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.35 2q8dA1 LYS 310 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2q8dA1 LYS 310 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2q8dA1 LYS 310 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2q8dA1 LYS 310 HE2 0.04 0.04 -0.32 -0.04 2.99 2.71 2q8dA1 LYS 310 HE3 0.03 0.01 -0.32 -0.04 2.99 2.67 2q8dA1 ASP 311 H 0.03 0.01 -0.09 -0.55 8.40 7.81 2q8dA1 ASP 311 HA 0.04 0.20 0.53 -0.75 4.63 4.64 2q8dA1 ASP 311 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 2q8dA1 ASP 311 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 2q8dA1 MET 312 H 0.05 0.13 -0.57 -0.55 8.47 7.54 2q8dA1 MET 312 HA 0.07 0.06 0.35 -0.75 4.52 4.24 2q8dA1 MET 312 HB2 0.08 0.13 -0.05 -0.04 2.15 2.27 2q8dA1 MET 312 HB3 0.09 -0.03 0.02 -0.04 2.03 2.08 2q8dA1 MET 312 HG2 0.07 -0.02 -0.17 -0.04 2.63 2.47 2q8dA1 MET 312 HG3 0.11 -0.06 -0.03 -0.04 2.56 2.53 2q8dA1 MET 312 HE3 0.17 0.02 -0.10 -0.04 2.10 2.14 2q8dA1 VAL 313 H 0.07 0.08 0.13 -0.55 8.24 7.98 2q8dA1 VAL 313 HA 0.06 0.10 0.48 -0.75 4.13 4.01 2q8dA1 VAL 313 HB 0.07 -0.07 0.13 -0.04 2.12 2.22 2q8dA1 VAL 313 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.76 2q8dA1 VAL 313 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 2q8dA1 LYS 314 H 0.08 0.22 0.08 -0.55 8.42 8.25 2q8dA1 LYS 314 HA 0.12 0.12 0.78 -0.75 4.32 4.59 2q8dA1 LYS 314 HB2 0.08 0.14 -0.14 -0.04 1.87 1.91 2q8dA1 LYS 314 HB3 0.09 -0.04 0.06 -0.04 1.79 1.85 2q8dA1 LYS 314 HG2 0.09 0.03 -0.07 -0.04 1.46 1.47 2q8dA1 LYS 314 HG3 0.08 0.02 -0.08 -0.04 1.46 1.43 2q8dA1 LYS 314 HD2 0.11 -0.09 -0.29 -0.04 1.69 1.38 2q8dA1 LYS 314 HD3 0.12 0.06 -0.13 -0.04 1.68 1.69 2q8dA1 LYS 314 HE2 0.09 -0.04 -0.07 -0.04 2.99 2.92 2q8dA1 LYS 314 HE3 0.09 0.05 -0.05 -0.04 2.99 3.04 2q8dA1 ILE 315 H 0.17 0.22 0.04 -0.55 8.25 8.13 2q8dA1 ILE 315 HA 0.17 0.13 0.85 -0.75 4.18 4.57 2q8dA1 ILE 315 HB 0.30 0.03 0.00 -0.04 1.89 2.18 2q8dA1 ILE 315 HG12 0.14 0.02 -0.11 -0.04 1.49 1.51 2q8dA1 ILE 315 HG13 0.13 -0.09 -0.34 -0.04 1.21 0.87 2q8dA1 ILE 315 HG23 0.40 0.01 -0.19 -0.04 0.93 1.10 2q8dA1 ILE 315 HD13 0.07 0.00 -0.14 -0.04 0.88 0.76 2q8dA1 SER 316 H 0.18 0.17 0.11 -0.55 8.46 8.37 2q8dA1 SER 316 HA 0.22 0.11 0.61 -0.75 4.49 4.67 2q8dA1 SER 316 HB2 0.14 0.12 0.12 -0.04 3.95 4.29 2q8dA1 SER 316 HB3 0.15 0.01 0.16 -0.04 3.93 4.21 2q8dA1 MET 317 H 0.34 0.26 0.18 -0.55 8.47 8.70 2q8dA1 MET 317 HA 0.39 0.12 0.47 -0.75 4.52 4.75 2q8dA1 MET 317 HB2 0.35 0.06 0.06 -0.04 2.15 2.57 2q8dA1 MET 317 HB3 -0.18 -0.05 0.01 -0.04 2.03 1.76 2q8dA1 MET 317 HG2 0.18 0.16 -0.05 -0.04 2.63 2.88 2q8dA1 MET 317 HG3 -0.01 0.10 -0.34 -0.04 2.56 2.26 2q8dA1 MET 317 HE3 -0.86 -0.02 -0.04 -0.04 2.10 1.13 2q8dA1 ASP 318 H 0.34 0.09 -0.20 -0.55 8.40 8.09 2q8dA1 ASP 318 HA 0.43 0.08 0.23 -0.75 4.63 4.62 2q8dA1 ASP 318 HB2 0.30 -0.01 0.08 -0.04 2.71 3.03 2q8dA1 ASP 318 HB3 0.19 0.05 -0.03 -0.04 2.70 2.87 2q8dA1 VAL 319 H 0.05 0.18 -0.27 -0.55 8.24 7.65 2q8dA1 VAL 319 HA -0.09 0.08 0.30 -0.75 4.13 3.67 2q8dA1 VAL 319 HB -0.11 0.03 0.03 -0.04 2.12 2.04 2q8dA1 VAL 319 HG13 -0.53 0.04 -0.15 -0.04 0.97 0.29 2q8dA1 VAL 319 HG23 -0.20 0.01 -0.03 -0.04 0.95 0.70 2q8dA1 PHE 320 H 0.07 0.27 -0.30 -0.55 8.34 7.83 2q8dA1 PHE 320 HA 0.28 0.05 0.50 -0.75 4.62 4.70 2q8dA1 PHE 320 HB2 -0.02 0.18 0.08 -0.04 3.15 3.35 2q8dA1 PHE 320 HB3 0.11 -0.04 -0.02 -0.04 3.06 3.07 2q8dA1 PHE 320 HD2 0.27 0.02 -0.02 -0.04 7.28 7.51 2q8dA1 PHE 320 HE2 0.24 0.10 -0.12 -0.04 7.38 7.56 2q8dA1 PHE 320 HZ 0.13 -0.03 -0.03 -0.04 7.32 7.34 2q8dA1 VAL 321 H -0.04 0.46 -0.14 -0.55 8.24 7.97 2q8dA1 VAL 321 HA -0.10 0.04 0.31 -0.75 4.13 3.63 2q8dA1 VAL 321 HB -0.23 0.06 0.03 -0.04 2.12 1.94 2q8dA1 VAL 321 HG13 -0.16 -0.00 -0.17 -0.04 0.97 0.60 2q8dA1 VAL 321 HG23 -1.26 0.05 -0.09 -0.04 0.95 -0.39 2q8dA1 ARG 322 H -0.02 0.60 -0.06 -0.55 8.46 8.42 2q8dA1 ARG 322 HA -0.26 -0.01 0.33 -0.75 4.34 3.65 2q8dA1 ARG 322 HB2 -0.47 0.01 0.07 -0.04 1.90 1.47 2q8dA1 ARG 322 HB3 -0.18 0.03 0.12 -0.04 1.80 1.72 2q8dA1 ARG 322 HG2 -0.22 0.04 -0.28 -0.04 1.67 1.16 2q8dA1 ARG 322 HG3 -0.40 -0.04 -0.02 -0.04 1.67 1.18 2q8dA1 ARG 322 HD2 -0.17 -0.00 -0.04 -0.04 3.22 2.97 2q8dA1 ARG 322 HD3 -0.17 -0.00 -0.05 -0.04 3.22 2.95 2q8dA1 LYS 323 H -0.15 0.40 -0.28 -0.55 8.42 7.84 2q8dA1 LYS 323 HA -0.27 0.06 0.41 -0.75 4.32 3.76 2q8dA1 LYS 323 HB2 -0.32 0.09 0.14 -0.04 1.87 1.74 2q8dA1 LYS 323 HB3 -0.74 -0.02 0.11 -0.04 1.79 1.11 2q8dA1 LYS 323 HG2 -0.87 -0.01 -0.06 -0.04 1.46 0.48 2q8dA1 LYS 323 HG3 -0.36 -0.01 0.04 -0.04 1.46 1.09 2q8dA1 LYS 323 HD2 -0.25 -0.00 -0.01 -0.04 1.69 1.38 2q8dA1 LYS 323 HD3 -0.42 -0.01 -0.02 -0.04 1.68 1.19 2q8dA1 LYS 323 HE2 -0.28 -0.05 -0.03 -0.04 2.99 2.60 2q8dA1 LYS 323 HE3 -0.38 0.01 -0.02 -0.04 2.99 2.56 2q8dA1 PHE 324 H 0.05 0.55 -0.09 -0.55 8.34 8.30 2q8dA1 PHE 324 HA 0.00 0.18 0.82 -0.75 4.62 4.87 2q8dA1 PHE 324 HB2 0.04 0.11 0.07 -0.04 3.15 3.32 2q8dA1 PHE 324 HB3 0.02 -0.06 0.14 -0.04 3.06 3.13 2q8dA1 PHE 324 HD2 0.11 0.10 0.07 -0.04 7.28 7.52 2q8dA1 PHE 324 HE2 0.13 -0.01 -0.02 -0.04 7.38 7.43 2q8dA1 PHE 324 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 2q8dA1 GLN 325 H 0.04 0.49 -0.14 -0.55 8.47 8.32 2q8dA1 GLN 325 HA 0.04 0.13 0.70 -0.75 4.36 4.46 2q8dA1 GLN 325 HB2 -0.04 0.01 0.17 -0.04 2.15 2.25 2q8dA1 GLN 325 HB3 -0.01 -0.14 0.17 -0.04 2.02 2.00 2q8dA1 GLN 325 HG2 -0.00 0.08 -0.02 -0.04 2.40 2.42 2q8dA1 GLN 325 HG3 0.03 -0.03 -0.39 -0.04 2.39 1.97 2q8dA1 GLN 325 HE21 -0.16 -0.01 -0.11 -0.04 6.97 6.65 2q8dA1 GLN 325 HE22 -0.08 0.05 -0.08 -0.04 7.69 7.54 2q8dA1 PRO 326 HA 0.03 0.08 0.38 -0.51 4.44 4.43 2q8dA1 PRO 326 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 2q8dA1 PRO 326 HB3 -0.03 0.05 0.12 -0.04 2.02 2.13 2q8dA1 PRO 326 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.98 2q8dA1 PRO 326 HG3 -0.06 0.28 0.04 -0.04 2.03 2.24 2q8dA1 PRO 326 HD2 0.01 0.05 -0.05 -0.04 3.68 3.65 2q8dA1 PRO 326 HD3 0.00 0.10 -0.43 -0.04 3.65 3.28 2q8dA1 GLU 327 H 0.03 0.16 -0.27 -0.55 8.60 7.97 2q8dA1 GLU 327 HA 0.04 0.08 0.41 -0.75 4.29 4.06 2q8dA1 GLU 327 HB2 0.03 0.02 -0.12 -0.04 2.09 1.98 2q8dA1 GLU 327 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 2q8dA1 GLU 327 HG2 0.01 0.03 0.00 -0.04 2.34 2.35 2q8dA1 GLU 327 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2q8dA1 ARG 328 H 0.07 0.44 -0.35 -0.55 8.46 8.07 2q8dA1 ARG 328 HA 0.07 0.13 0.54 -0.75 4.34 4.33 2q8dA1 ARG 328 HB2 0.02 0.14 0.05 -0.04 1.90 2.07 2q8dA1 ARG 328 HB3 0.06 -0.05 0.06 -0.04 1.80 1.83 2q8dA1 ARG 328 HG2 0.03 0.00 -0.06 -0.04 1.67 1.59 2q8dA1 ARG 328 HG3 0.03 -0.07 -0.31 -0.04 1.67 1.28 2q8dA1 ARG 328 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2q8dA1 ARG 328 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2q8dA1 TYR 329 H 0.21 0.31 -0.21 -0.55 8.29 8.04 2q8dA1 TYR 329 HA 0.21 0.04 0.29 -0.75 4.56 4.34 2q8dA1 TYR 329 HB2 0.04 0.12 -0.08 -0.04 3.06 3.10 2q8dA1 TYR 329 HB3 0.07 0.05 0.09 -0.04 2.98 3.15 2q8dA1 TYR 329 HD2 0.09 -0.02 -0.13 -0.04 7.15 7.05 2q8dA1 TYR 329 HE2 0.20 -0.01 -0.02 -0.04 6.85 6.98 2q8dA1 LYS 330 H 0.18 0.23 -0.10 -0.55 8.42 8.18 2q8dA1 LYS 330 HA -0.04 0.06 0.35 -0.75 4.32 3.94 2q8dA1 LYS 330 HB2 0.11 0.02 0.07 -0.04 1.87 2.03 2q8dA1 LYS 330 HB3 0.07 0.04 0.05 -0.04 1.79 1.91 2q8dA1 LYS 330 HG2 0.02 0.02 -0.22 -0.04 1.46 1.24 2q8dA1 LYS 330 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2q8dA1 LYS 330 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 2q8dA1 LYS 330 HD3 0.04 0.01 -0.01 -0.04 1.68 1.69 2q8dA1 LYS 330 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2q8dA1 LYS 330 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2q8dA1 LEU 331 H 0.06 0.12 -0.36 -0.55 8.37 7.65 2q8dA1 LEU 331 HA 0.01 0.09 0.44 -0.75 4.35 4.14 2q8dA1 LEU 331 HB2 0.05 0.01 0.04 -0.04 1.64 1.70 2q8dA1 LEU 331 HB3 0.08 0.07 -0.02 -0.04 1.64 1.73 2q8dA1 LEU 331 HG 0.02 -0.08 -0.43 -0.04 1.64 1.11 2q8dA1 LEU 331 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2q8dA1 LEU 331 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2q8dA1 TRP 332 H 0.21 0.69 -0.06 -0.55 7.97 8.26 2q8dA1 TRP 332 HA -0.07 -0.04 0.46 -0.75 4.62 4.21 2q8dA1 TRP 332 HB2 -0.05 -0.03 0.08 -0.04 3.23 3.20 2q8dA1 TRP 332 HB3 -0.11 0.09 0.17 -0.04 3.23 3.34 2q8dA1 TRP 332 HD1 -0.05 0.02 0.02 -0.04 7.22 7.17 2q8dA1 TRP 332 HE1 -0.04 0.12 0.01 -0.04 10.20 10.25 2q8dA1 TRP 332 HE3 -0.31 0.08 -0.04 -0.04 7.59 7.28 2q8dA1 TRP 332 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.45 2q8dA1 TRP 332 HZ3 0.08 -0.04 -0.04 -0.04 7.13 7.08 2q8dA1 TRP 332 HH2 0.08 -0.20 -0.06 -0.04 7.19 6.96 2q8dA1 LYS 333 H -0.11 0.64 -0.06 -0.55 8.42 8.35 2q8dA1 LYS 333 HA -0.71 0.03 0.38 -0.75 4.32 3.27 2q8dA1 LYS 333 HB2 -0.51 0.10 0.10 -0.04 1.87 1.51 2q8dA1 LYS 333 HB3 -0.24 0.05 0.03 -0.04 1.79 1.58 2q8dA1 LYS 333 HG2 -0.21 -0.04 -0.01 -0.04 1.46 1.15 2q8dA1 LYS 333 HG3 -0.22 0.02 0.02 -0.04 1.46 1.24 2q8dA1 LYS 333 HD2 -0.65 0.04 0.05 -0.04 1.69 1.10 2q8dA1 LYS 333 HD3 -0.23 -0.06 0.00 -0.04 1.68 1.36 2q8dA1 LYS 333 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2q8dA1 LYS 333 HE3 -0.16 0.04 0.03 -0.04 2.99 2.86 2q8dA1 ALA 334 H -0.14 0.31 -0.37 -0.55 8.40 7.65 2q8dA1 ALA 334 HA -0.13 0.11 0.64 -0.75 4.34 4.20 2q8dA1 ALA 334 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.42 2q8dA1 GLY 335 H -0.27 0.44 -0.65 -0.55 8.43 7.40 2q8dA1 GLY 335 HA2 -0.20 0.07 0.34 -0.51 4.01 3.70 2q8dA1 GLY 335 HA3 -0.14 0.02 0.39 -0.51 4.01 3.77 2q8dA1 LYS 336 H -0.06 0.47 -0.24 -0.55 8.42 8.04 2q8dA1 LYS 336 HA -0.03 0.21 0.77 -0.75 4.32 4.52 2q8dA1 LYS 336 HB2 -0.02 0.00 0.03 -0.04 1.87 1.84 2q8dA1 LYS 336 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 2q8dA1 ASP 337 H 0.02 0.17 -0.30 -0.55 8.40 7.75 2q8dA1 ASP 337 HA 0.04 0.03 0.57 -0.75 4.63 4.52 2q8dA1 ASP 337 HB2 0.16 -0.06 -0.19 -0.04 2.71 2.59 2q8dA1 ASP 337 HB3 0.22 0.08 0.08 -0.04 2.70 3.04 2q8dA1 ASN 338 H 0.01 0.14 0.10 -0.55 8.53 8.24 2q8dA1 ASN 338 HA -0.01 0.27 0.55 -0.75 4.76 4.81 2q8dA1 ASN 338 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2q8dA1 ASN 338 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 2q8dA1 ASN 338 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 2q8dA1 ASN 338 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 2q8dA1 THR 339 H -0.01 0.05 -0.35 -0.55 8.28 7.41 2q8dA1 THR 339 HA -0.05 -0.02 0.36 -0.75 4.39 3.93 2q8dA1 THR 339 HB -0.07 0.03 -0.02 -0.04 4.32 4.22 2q8dA1 THR 339 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 2q8dA1 VAL 340 H -0.07 0.09 0.20 -0.55 8.24 7.92 2q8dA1 VAL 340 HA -0.11 0.16 0.79 -0.75 4.13 4.21 2q8dA1 VAL 340 HB -0.07 -0.07 0.08 -0.04 2.12 2.02 2q8dA1 VAL 340 HG13 -0.09 0.03 -0.05 -0.04 0.97 0.82 2q8dA1 VAL 340 HG23 -0.05 0.03 0.02 -0.04 0.95 0.91 2q8dA1 ILE 341 H -0.24 0.19 0.06 -0.55 8.25 7.72 2q8dA1 ILE 341 HA -0.26 0.07 0.62 -0.75 4.18 3.86 2q8dA1 ILE 341 HB -0.59 0.01 0.03 -0.04 1.89 1.30 2q8dA1 ILE 341 HG12 -0.44 -0.04 -0.17 -0.04 1.49 0.80 2q8dA1 ILE 341 HG13 -0.35 0.05 -0.11 -0.04 1.21 0.76 2q8dA1 ILE 341 HG23 -0.78 -0.02 -0.32 -0.04 0.93 -0.23 2q8dA1 ILE 341 HD13 -0.87 0.04 -0.22 -0.04 0.88 -0.22 2q8dA1 ASP 342 H -0.17 0.20 0.12 -0.55 8.40 8.00 2q8dA1 ASP 342 HA -0.14 0.15 0.81 -0.75 4.63 4.70 2q8dA1 ASP 342 HB2 -0.06 0.08 0.07 -0.04 2.71 2.76 2q8dA1 ASP 342 HB3 -0.05 0.02 0.20 -0.04 2.70 2.83 2q8dA1 HIS 343 H -0.07 0.23 0.02 -0.55 8.41 8.05 2q8dA1 HIS 343 HA 0.19 0.12 0.18 -0.75 4.63 4.37 2q8dA1 HIS 343 HB2 0.03 -0.01 0.00 -0.04 3.26 3.24 2q8dA1 HIS 343 HB3 0.11 0.05 -0.02 -0.04 3.20 3.30 2q8dA1 HIS 343 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 2q8dA1 HIS 343 HE1 0.04 -0.00 -0.08 -0.04 7.75 7.66 2q8dA1 THR 344 H 0.08 -0.06 -0.36 -0.55 8.28 7.39 2q8dA1 THR 344 HA 0.00 0.20 0.55 -0.75 4.39 4.39 2q8dA1 THR 344 HB -0.00 0.19 -0.22 -0.04 4.32 4.25 2q8dA1 THR 344 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2q8dA1 LEU 345 H 0.08 0.08 -0.23 -0.55 8.37 7.76 2q8dA1 LEU 345 HA 0.06 -0.01 0.40 -0.75 4.35 4.04 2q8dA1 LEU 345 HB2 0.01 -0.12 0.12 -0.04 1.64 1.62 2q8dA1 LEU 345 HB3 0.02 0.07 0.04 -0.04 1.64 1.73 2q8dA1 LEU 345 HG -0.00 0.17 0.05 -0.04 1.64 1.82 2q8dA1 LEU 345 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 2q8dA1 LEU 345 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2q8dA1 PRO 346 HA -0.22 0.13 0.71 -0.51 4.44 4.55 2q8dA1 PRO 346 HB2 -0.09 -0.06 -0.03 -0.04 2.28 2.06 2q8dA1 PRO 346 HB3 -0.14 0.13 -0.12 -0.04 2.02 1.86 2q8dA1 PRO 346 HG2 -0.02 -0.02 -0.00 -0.04 2.03 1.95 2q8dA1 PRO 346 HG3 0.00 0.12 0.03 -0.04 2.03 2.14 2q8dA1 PRO 346 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2q8dA1 PRO 346 HD3 0.04 0.12 0.23 -0.04 3.65 4.00 2q8dA1 THR 347 H -0.09 0.07 0.03 -0.55 8.28 7.74 2q8dA1 THR 347 HA -0.05 0.03 0.18 -0.75 4.39 3.80 2q8dA1 THR 347 HB -0.02 0.24 0.30 -0.04 4.32 4.80 2q8dA1 THR 347 HG23 -0.02 -0.02 0.04 -0.04 1.22 1.19