============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 9 0.840 -17.324 -27.901 -1.922 -99.200 -91.000 PHE 32 1.000 -6.955 -22.610 10.952 -99.200 -91.000 PHE 37 1.000 -10.163 -11.792 5.207 -99.200 -91.000 TYR 43 0.840 -19.849 -17.563 -13.651 -99.200 -91.000 TRP 70 1.040 -19.229 -14.118 -9.511 -99.200 -91.000 TRP6 70 1.020 -17.894 -12.440 -8.495 -99.200 -91.000 HIS 75 0.900 -14.834 -19.330 5.159 -99.200 -91.000 PHE 76 1.000 -9.855 -12.648 11.780 -99.200 -91.000 PHE 84 1.000 -11.441 -21.579 25.866 -99.200 -91.000 TRP 86 1.040 -11.921 -14.861 17.447 -99.200 -91.000 TRP6 86 1.020 -13.348 -13.631 16.011 -99.200 -91.000 TYR 94 0.840 -29.249 -25.859 3.074 -99.200 -91.000 PHE 100 1.000 -39.674 -23.937 -15.620 -99.200 -91.000 TYR 104 0.840 -42.910 -24.904 -19.143 -99.200 -91.000 TYR 126 0.840 -11.060 -26.942 26.335 -99.200 -91.000 TRP 132 1.040 -10.015 -37.005 21.858 -99.200 -91.000 TRP6 132 1.020 -12.064 -37.976 21.185 -99.200 -91.000 PHE 134 1.000 -14.103 -31.999 22.889 -99.200 -91.000 PHE 138 1.000 -26.507 -16.735 16.691 -99.200 -91.000 TYR 142 0.840 -31.658 -10.899 4.230 -99.200 -91.000 PHE 150 1.000 -46.199 -16.657 -14.323 -99.200 -91.000 HIS 191 0.900 -45.064 -11.610 -6.409 -99.200 -91.000 TRP 197 1.040 -32.172 -11.447 9.035 -99.200 -91.000 TRP6 197 1.020 -29.874 -11.920 8.794 -99.200 -91.000 PHE 199 1.000 -31.918 -15.393 14.394 -99.200 -91.000 TRP 201 1.040 -27.974 -25.745 18.008 -99.200 -91.000 TRP6 201 1.020 -26.511 -27.525 18.553 -99.200 -91.000 TYR 207 0.840 -8.795 -39.290 18.143 -99.200 -91.000 TYR 215 0.840 -9.955 -40.556 10.666 -99.200 -91.000 TYR 219 0.840 -26.935 -31.513 15.066 -99.200 -91.000 PHE 227 1.000 -39.594 -16.942 3.709 -99.200 -91.000 TRP 236 1.040 -25.148 -36.051 13.338 -99.200 -91.000 TRP6 236 1.020 -27.387 -36.183 14.083 -99.200 -91.000 TYR 241 0.840 -5.074 -33.685 5.692 -99.200 -91.000 TRP 248 1.040 1.545 -38.162 -3.476 -99.200 -91.000 TRP6 248 1.020 0.085 -37.536 -5.223 -99.200 -91.000 HIS 251 0.900 -8.382 -34.165 0.430 -99.200 -91.000 TYR 252 0.840 -11.196 -40.618 4.346 -99.200 -91.000 TYR 256 0.840 -29.240 -38.977 7.613 -99.200 -91.000 TRP 259 1.040 -33.251 -32.582 2.949 -99.200 -91.000 TRP6 259 1.020 -32.855 -30.451 1.986 -99.200 -91.000 TYR 264 0.840 -25.791 -41.970 0.241 -99.200 -91.000 TYR 272 0.840 2.019 -34.146 -6.130 -99.200 -91.000 TYR 273 0.840 -0.238 -30.576 0.918 -99.200 -91.000 TYR 274 0.840 6.383 -30.025 -8.319 -99.200 -91.000 TRP 278 1.040 3.562 -24.051 -8.559 -99.200 -91.000 TRP6 278 1.020 1.674 -23.076 -9.580 -99.200 -91.000 PHE 280 1.000 -0.281 -28.716 -8.976 -99.200 -91.000 PHE 286 1.000 -24.761 -40.751 -5.385 -99.200 -91.000 PHE 306 1.000 -22.419 -40.349 -9.698 -99.200 -91.000 TRP 307 1.040 -20.771 -32.683 -6.626 -99.200 -91.000 TRP6 307 1.020 -20.254 -30.598 -5.637 -99.200 -91.000 TYR 314 0.840 2.692 -18.843 -6.731 -99.200 -91.000 PHE 316 1.000 0.181 -14.894 -4.771 -99.200 -91.000 TYR 328 0.840 -19.563 -31.768 -16.153 -99.200 -91.000 HIS 330 0.900 -23.390 -37.430 -14.533 -99.200 -91.000 TYR 341 0.840 -48.905 -29.383 -16.746 -99.200 -91.000 PHE 343 1.000 -43.417 -30.902 -16.324 -99.200 -91.000 TRP 350 1.040 -18.533 -26.957 -17.191 -99.200 -91.000 TRP6 350 1.020 -16.495 -28.055 -16.723 -99.200 -91.000 PHE 352 1.000 -12.655 -19.115 -11.944 -99.200 -91.000 PHE 356 1.000 -7.570 -13.544 -4.748 -99.200 -91.000 TYR 358 0.840 -1.582 -10.992 5.159 -99.200 -91.000 PHE 360 1.000 -4.660 -10.957 9.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r8aA1 ALA 9 HA 0.05 0.04 -0.08 -0.75 4.34 3.60 2r8aA1 ALA 9 HB3 0.08 -0.01 -0.11 -0.04 1.41 1.33 2r8aA1 GLY 10 H 0.02 0.25 -0.17 -0.55 8.43 7.99 2r8aA1 GLY 10 HA2 -0.09 0.09 -0.05 -0.51 4.01 3.46 2r8aA1 GLY 10 HA3 -0.07 0.11 0.51 -0.51 4.01 4.05 2r8aA1 SER 11 H -0.08 0.23 -0.04 -0.55 8.46 8.02 2r8aA1 SER 11 HA -0.08 0.10 0.21 -0.75 4.49 3.96 2r8aA1 SER 11 HB2 -0.09 0.03 -0.25 -0.04 3.95 3.60 2r8aA1 SER 11 HB3 -0.10 0.07 -0.09 -0.04 3.93 3.77 2r8aA1 GLY 12 H -0.00 0.18 -0.55 -0.55 8.43 7.51 2r8aA1 GLY 12 HA2 0.01 0.01 0.02 -0.51 4.01 3.53 2r8aA1 GLY 12 HA3 0.22 0.14 -0.10 -0.51 4.01 3.77 2r8aA1 LEU 13 H -0.04 0.32 -0.80 -0.55 8.37 7.31 2r8aA1 LEU 13 HA -0.68 0.08 0.16 -0.75 4.35 3.16 2r8aA1 LEU 13 HB2 0.04 -0.02 -0.15 -0.04 1.64 1.47 2r8aA1 LEU 13 HB3 -0.06 0.14 -0.12 -0.04 1.64 1.56 2r8aA1 LEU 13 HG -0.00 0.03 -0.56 -0.04 1.64 1.06 2r8aA1 LEU 13 HD13 0.09 0.00 -0.19 -0.04 0.93 0.80 2r8aA1 LEU 13 HD23 -0.01 -0.01 -0.43 -0.04 0.89 0.39 2r8aA1 GLY 14 H -0.08 0.40 -0.28 -0.55 8.43 7.93 2r8aA1 GLY 14 HA2 0.02 0.18 0.42 -0.51 4.01 4.11 2r8aA1 GLY 14 HA3 -0.00 -0.01 0.08 -0.51 4.01 3.57 2r8aA1 ARG 15 H -0.09 0.28 -0.66 -0.55 8.46 7.43 2r8aA1 ARG 15 HA 0.08 0.25 0.36 -0.75 4.34 4.27 2r8aA1 ARG 15 HB2 0.23 0.04 -0.06 -0.04 1.90 2.06 2r8aA1 ARG 15 HB3 0.04 0.00 -0.27 -0.04 1.80 1.53 2r8aA1 ARG 15 HG2 -0.04 0.08 -0.16 -0.04 1.67 1.52 2r8aA1 ARG 15 HG3 0.03 -0.37 -0.32 -0.04 1.67 0.97 2r8aA1 ARG 15 HD2 -0.01 -0.06 -0.38 -0.04 3.22 2.73 2r8aA1 ARG 15 HD3 0.01 0.17 -0.24 -0.04 3.22 3.12 2r8aA1 ALA 16 H -0.09 0.34 -0.64 -0.55 8.40 7.46 2r8aA1 ALA 16 HA -0.04 0.11 0.03 -0.75 4.34 3.69 2r8aA1 ALA 16 HB3 0.01 0.07 -0.43 -0.04 1.41 1.01 2r8aA1 TYR 17 H -0.21 0.19 -0.76 -0.55 8.29 6.97 2r8aA1 TYR 17 HA -0.06 -0.08 -0.02 -0.75 4.56 3.65 2r8aA1 TYR 17 HB2 -0.34 0.34 -0.01 -0.04 3.06 3.00 2r8aA1 TYR 17 HB3 -0.15 -0.10 -0.01 -0.04 2.98 2.67 2r8aA1 TYR 17 HD2 -0.28 -0.02 -0.34 -0.04 7.15 6.46 2r8aA1 TYR 17 HE2 0.27 -0.04 -0.39 -0.04 6.85 6.65 2r8aA1 SER 18 H 0.08 0.31 -0.39 -0.55 8.46 7.91 2r8aA1 SER 18 HA 0.06 0.09 0.44 -0.75 4.49 4.33 2r8aA1 SER 18 HB2 0.11 0.06 -0.38 -0.04 3.95 3.70 2r8aA1 SER 18 HB3 0.07 0.12 -0.38 -0.04 3.93 3.70 2r8aA1 GLY 19 H 0.05 0.24 -0.14 -0.55 8.43 8.04 2r8aA1 GLY 19 HA2 -0.02 0.11 0.12 -0.51 4.01 3.71 2r8aA1 GLY 19 HA3 0.00 0.14 0.43 -0.51 4.01 4.06 2r8aA1 GLU 20 H 0.01 0.26 -0.46 -0.55 8.60 7.87 2r8aA1 GLU 20 HA -0.04 0.01 0.01 -0.75 4.29 3.51 2r8aA1 GLU 20 HB2 -0.03 0.05 -0.16 -0.04 2.09 1.90 2r8aA1 GLU 20 HB3 -0.05 0.04 -0.21 -0.04 1.99 1.74 2r8aA1 GLU 20 HG2 0.09 0.09 -0.31 -0.04 2.34 2.18 2r8aA1 GLU 20 HG3 0.00 0.08 -0.22 -0.04 2.34 2.15 2r8aA1 GLY 21 H -0.03 -0.03 -0.86 -0.55 8.43 6.97 2r8aA1 GLY 21 HA2 -0.04 0.19 0.28 -0.51 4.01 3.93 2r8aA1 GLY 21 HA3 -0.02 -0.02 0.05 -0.51 4.01 3.51 2r8aA1 ALA 22 H -0.10 0.15 -0.43 -0.55 8.40 7.46 2r8aA1 ALA 22 HA -0.12 0.13 0.33 -0.75 4.34 3.92 2r8aA1 ALA 22 HB3 -0.14 0.02 -0.36 -0.04 1.41 0.89 2r8aA1 ILE 23 H -0.17 0.05 -0.11 -0.55 8.25 7.48 2r8aA1 ILE 23 HA -0.65 0.10 0.48 -0.75 4.18 3.36 2r8aA1 ILE 23 HB -0.21 0.06 -0.13 -0.04 1.89 1.58 2r8aA1 ILE 23 HG12 -0.39 0.06 -0.17 -0.04 1.49 0.95 2r8aA1 ILE 23 HG13 -0.41 0.02 -0.21 -0.04 1.21 0.57 2r8aA1 ILE 23 HG23 -0.23 -0.08 -0.33 -0.04 0.93 0.25 2r8aA1 ILE 23 HD13 -0.56 -0.02 -0.10 -0.04 0.88 0.16 2r8aA1 ALA 24 H -0.43 0.10 0.00 -0.55 8.40 7.52 2r8aA1 ALA 24 HA -0.13 0.15 0.51 -0.75 4.34 4.11 2r8aA1 ALA 24 HB3 -0.40 0.06 -0.18 -0.04 1.41 0.84 2r8aA1 ASP 25 H -0.20 0.04 -0.06 -0.55 8.40 7.62 2r8aA1 ASP 25 HA -0.12 0.22 0.44 -0.75 4.63 4.42 2r8aA1 ASP 25 HB2 -0.09 -0.05 -0.09 -0.04 2.71 2.44 2r8aA1 ASP 25 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 2r8aA1 ASP 26 H -0.03 0.17 -0.39 -0.55 8.40 7.60 2r8aA1 ASP 26 HA 0.02 0.22 0.37 -0.75 4.63 4.48 2r8aA1 ASP 26 HB2 -0.09 -0.00 -0.04 -0.04 2.71 2.54 2r8aA1 ASP 26 HB3 -0.07 0.19 -0.25 -0.04 2.70 2.53 2r8aA1 ALA 27 H -0.17 0.23 -0.08 -0.55 8.40 7.84 2r8aA1 ALA 27 HA -0.48 0.12 0.12 -0.75 4.34 3.35 2r8aA1 ALA 27 HB3 -0.43 0.03 -0.17 -0.04 1.41 0.79 2r8aA1 GLY 28 H -0.27 0.02 -0.81 -0.55 8.43 6.82 2r8aA1 GLY 28 HA2 -1.43 0.06 0.15 -0.51 4.01 2.29 2r8aA1 GLY 28 HA3 -0.46 0.04 0.10 -0.51 4.01 3.18 2r8aA1 ASN 29 H -0.16 0.26 -0.37 -0.55 8.53 7.71 2r8aA1 ASN 29 HA -0.10 0.04 0.20 -0.75 4.76 4.14 2r8aA1 ASN 29 HB2 -0.04 0.09 -0.13 -0.04 2.88 2.75 2r8aA1 ASN 29 HB3 -0.07 0.16 -0.06 -0.04 2.79 2.77 2r8aA1 ASN 29 HD21 -0.09 -0.14 -0.21 -0.04 7.03 6.54 2r8aA1 ASN 29 HD22 -0.08 0.26 -0.03 -0.04 7.74 7.86 2r8aA1 VAL 30 H -0.11 0.36 -0.46 -0.55 8.24 7.48 2r8aA1 VAL 30 HA -0.01 0.12 -0.09 -0.75 4.13 3.40 2r8aA1 VAL 30 HB -0.13 0.08 -0.22 -0.04 2.12 1.81 2r8aA1 VAL 30 HG13 -0.06 -0.01 -0.33 -0.04 0.97 0.54 2r8aA1 VAL 30 HG23 -0.15 0.01 -0.27 -0.04 0.95 0.50 2r8aA1 SER 31 H 0.02 0.33 -0.59 -0.55 8.46 7.66 2r8aA1 SER 31 HA 0.02 0.06 0.13 -0.75 4.49 3.94 2r8aA1 SER 31 HB2 0.03 -0.05 -0.14 -0.04 3.95 3.75 2r8aA1 SER 31 HB3 0.22 -0.01 -0.13 -0.04 3.93 3.97 2r8aA1 ARG 32 H -0.03 0.50 -0.56 -0.55 8.46 7.81 2r8aA1 ARG 32 HA -0.05 0.10 0.50 -0.75 4.34 4.13 2r8aA1 ARG 32 HB2 -0.06 -0.06 -0.17 -0.04 1.90 1.57 2r8aA1 ARG 32 HB3 -0.05 0.16 -0.21 -0.04 1.80 1.66 2r8aA1 ARG 32 HG2 -0.08 -0.12 -0.29 -0.04 1.67 1.14 2r8aA1 ARG 32 HG3 -0.06 -0.05 -0.28 -0.04 1.67 1.24 2r8aA1 ARG 32 HD2 -0.09 0.06 -0.11 -0.04 3.22 3.04 2r8aA1 ARG 32 HD3 -0.12 0.01 -0.21 -0.04 3.22 2.85 2r8aA1 ASN 33 H -0.02 0.37 -0.38 -0.55 8.53 7.96 2r8aA1 ASN 33 HA 0.01 0.16 0.40 -0.75 4.76 4.57 2r8aA1 ASN 33 HB2 -0.01 0.07 -0.19 -0.04 2.88 2.71 2r8aA1 ASN 33 HB3 -0.02 0.04 -0.18 -0.04 2.79 2.58 2r8aA1 ASN 33 HD21 -0.03 -0.04 -0.27 -0.04 7.03 6.64 2r8aA1 ASN 33 HD22 -0.04 0.18 -0.31 -0.04 7.74 7.53 2r8aA1 PRO 34 HA 0.04 0.13 0.11 -0.51 4.44 4.22 2r8aA1 PRO 34 HB2 0.12 -0.02 -0.29 -0.04 2.28 2.04 2r8aA1 PRO 34 HB3 0.09 0.09 -0.25 -0.04 2.02 1.91 2r8aA1 PRO 34 HG2 0.10 -0.11 -0.28 -0.04 2.03 1.71 2r8aA1 PRO 34 HG3 0.11 0.08 -0.42 -0.04 2.03 1.76 2r8aA1 PRO 34 HD2 0.03 0.15 -0.17 -0.04 3.68 3.66 2r8aA1 PRO 34 HD3 0.03 0.24 -0.29 -0.04 3.65 3.59 2r8aA1 ALA 35 H 0.05 0.09 -0.57 -0.55 8.40 7.43 2r8aA1 ALA 35 HA 0.06 0.06 0.04 -0.75 4.34 3.74 2r8aA1 ALA 35 HB3 0.00 0.04 -0.36 -0.04 1.41 1.05 2r8aA1 LEU 36 H 0.00 0.54 -0.42 -0.55 8.37 7.95 2r8aA1 LEU 36 HA -0.05 0.05 0.01 -0.75 4.35 3.59 2r8aA1 LEU 36 HB2 0.02 0.15 -0.26 -0.04 1.64 1.50 2r8aA1 LEU 36 HB3 0.01 -0.05 -0.20 -0.04 1.64 1.37 2r8aA1 LEU 36 HG -0.04 -0.03 -0.28 -0.04 1.64 1.25 2r8aA1 LEU 36 HD13 -0.06 0.01 -0.37 -0.04 0.93 0.46 2r8aA1 LEU 36 HD23 -0.12 -0.02 -0.40 -0.04 0.89 0.31 2r8aA1 ILE 37 H 0.05 0.39 -1.14 -0.55 8.25 7.00 2r8aA1 ILE 37 HA 0.17 0.02 0.22 -0.75 4.18 3.83 2r8aA1 ILE 37 HB 0.06 0.03 -0.09 -0.04 1.89 1.84 2r8aA1 ILE 37 HG12 -0.05 -0.07 -0.22 -0.04 1.49 1.10 2r8aA1 ILE 37 HG13 0.03 0.31 -0.14 -0.04 1.21 1.37 2r8aA1 ILE 37 HG23 0.03 -0.02 -0.38 -0.04 0.93 0.53 2r8aA1 ILE 37 HD13 0.03 -0.05 -0.34 -0.04 0.88 0.48 2r8aA1 THR 38 H 0.01 0.39 -0.24 -0.55 8.28 7.89 2r8aA1 THR 38 HA -0.00 0.05 0.17 -0.75 4.39 3.86 2r8aA1 THR 38 HB -0.07 0.01 0.07 -0.04 4.32 4.29 2r8aA1 THR 38 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.90 2r8aA1 MET 39 H -0.01 0.40 -1.68 -0.55 8.47 6.63 2r8aA1 MET 39 HA -0.24 0.14 0.69 -0.75 4.52 4.36 2r8aA1 MET 39 HB2 -0.24 -0.01 -0.30 -0.04 2.15 1.56 2r8aA1 MET 39 HB3 -0.83 0.02 -0.13 -0.04 2.03 1.05 2r8aA1 MET 39 HG2 -0.36 -0.06 -0.16 -0.04 2.63 2.01 2r8aA1 MET 39 HG3 -0.39 -0.04 0.00 -0.04 2.56 2.09 2r8aA1 MET 39 HE3 -0.17 -0.01 -0.08 -0.04 2.10 1.79 2r8aA1 PHE 40 H 0.05 0.41 0.01 -0.55 8.34 8.25 2r8aA1 PHE 40 HA -0.11 0.17 1.04 -0.75 4.62 4.97 2r8aA1 PHE 40 HB2 -0.15 0.01 -0.09 -0.04 3.15 2.88 2r8aA1 PHE 40 HB3 -0.16 0.04 -0.17 -0.04 3.06 2.73 2r8aA1 PHE 40 HD2 -0.15 0.09 -0.07 -0.04 7.28 7.12 2r8aA1 PHE 40 HE2 -0.15 -0.00 -0.36 -0.04 7.38 6.83 2r8aA1 PHE 40 HZ -0.17 -0.07 -0.41 -0.04 7.32 6.64 2r8aA1 ASP 41 H -0.00 0.13 0.09 -0.55 8.40 8.07 2r8aA1 ASP 41 HA 0.00 0.10 0.46 -0.75 4.63 4.44 2r8aA1 ASP 41 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.76 2r8aA1 ASP 41 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 2r8aA1 ARG 42 H -0.00 0.10 0.09 -0.55 8.46 8.09 2r8aA1 ARG 42 HA 0.01 0.24 0.96 -0.75 4.34 4.79 2r8aA1 ARG 42 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 2r8aA1 ARG 42 HB3 -0.00 -0.00 -0.00 -0.04 1.80 1.75 2r8aA1 ARG 42 HG2 -0.05 -0.04 0.12 -0.04 1.67 1.65 2r8aA1 ARG 42 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.54 2r8aA1 ARG 42 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 2r8aA1 ARG 42 HD3 -0.03 -0.08 0.03 -0.04 3.22 3.10 2r8aA1 PRO 43 HA -0.40 0.35 0.74 -0.51 4.44 4.61 2r8aA1 PRO 43 HB2 -0.40 -0.09 0.10 -0.04 2.28 1.85 2r8aA1 PRO 43 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 2r8aA1 PRO 43 HG2 0.36 -0.00 0.13 -0.04 2.03 2.47 2r8aA1 PRO 43 HG3 0.14 0.10 0.20 -0.04 2.03 2.43 2r8aA1 PRO 43 HD2 0.08 -0.08 0.22 -0.04 3.68 3.86 2r8aA1 PRO 43 HD3 0.07 0.18 0.32 -0.04 3.65 4.17 2r8aA1 THR 44 H -0.64 0.73 0.54 -0.55 8.28 8.35 2r8aA1 THR 44 HA -0.39 0.29 1.20 -0.75 4.39 4.74 2r8aA1 THR 44 HB -0.50 -0.09 0.11 -0.04 4.32 3.80 2r8aA1 THR 44 HG23 -0.14 -0.02 -0.06 -0.04 1.22 0.95 2r8aA1 PHE 45 H 0.04 0.68 0.48 -0.55 8.34 8.98 2r8aA1 PHE 45 HA 0.05 0.31 1.19 -0.75 4.62 5.42 2r8aA1 PHE 45 HB2 0.43 -0.01 -0.03 -0.04 3.15 3.50 2r8aA1 PHE 45 HB3 0.28 -0.01 0.13 -0.04 3.06 3.42 2r8aA1 PHE 45 HD2 0.28 -0.05 -0.12 -0.04 7.28 7.35 2r8aA1 PHE 45 HE2 0.11 -0.03 -0.10 -0.04 7.38 7.31 2r8aA1 PHE 45 HZ 0.09 -0.02 -0.06 -0.04 7.32 7.28 2r8aA1 SER 46 H -0.70 0.79 0.45 -0.55 8.46 8.44 2r8aA1 SER 46 HA -0.05 0.31 1.07 -0.75 4.49 5.06 2r8aA1 SER 46 HB2 -0.12 -0.08 -0.18 -0.04 3.95 3.53 2r8aA1 SER 46 HB3 -0.17 -0.07 -0.03 -0.04 3.93 3.62 2r8aA1 ALA 47 H 0.04 0.57 0.47 -0.55 8.40 8.95 2r8aA1 ALA 47 HA -0.06 0.31 0.92 -0.75 4.34 4.76 2r8aA1 ALA 47 HB3 0.06 -0.00 0.13 -0.04 1.41 1.55 2r8aA1 GLY 48 H 0.03 0.55 0.49 -0.55 8.43 8.95 2r8aA1 GLY 48 HA2 0.11 -0.04 0.41 -0.51 4.01 3.98 2r8aA1 GLY 48 HA3 -0.00 0.26 0.89 -0.51 4.01 4.65 2r8aA1 ALA 49 H -0.14 0.47 0.44 -0.55 8.40 8.62 2r8aA1 ALA 49 HA -0.18 0.29 0.80 -0.75 4.34 4.51 2r8aA1 ALA 49 HB3 -0.69 -0.03 -0.13 -0.04 1.41 0.52 2r8aA1 VAL 50 H -0.21 0.68 0.39 -0.55 8.24 8.55 2r8aA1 VAL 50 HA -0.06 0.26 1.18 -0.75 4.13 4.76 2r8aA1 VAL 50 HB -0.02 0.03 0.14 -0.04 2.12 2.23 2r8aA1 VAL 50 HG13 0.04 0.00 -0.25 -0.04 0.97 0.72 2r8aA1 VAL 50 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.76 2r8aA1 TYR 51 H 0.25 0.62 0.38 -0.55 8.29 8.99 2r8aA1 TYR 51 HA 0.21 0.16 0.99 -0.75 4.56 5.16 2r8aA1 TYR 51 HB2 0.40 -0.04 0.10 -0.04 3.06 3.48 2r8aA1 TYR 51 HB3 0.35 -0.06 0.25 -0.04 2.98 3.48 2r8aA1 TYR 51 HD2 0.47 -0.02 -0.00 -0.04 7.15 7.56 2r8aA1 TYR 51 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 2r8aA1 ILE 52 H -0.06 1.02 0.47 -0.55 8.25 9.13 2r8aA1 ILE 52 HA -0.11 0.21 1.13 -0.75 4.18 4.65 2r8aA1 ILE 52 HB -0.05 -0.05 0.12 -0.04 1.89 1.88 2r8aA1 ILE 52 HG12 -0.01 0.00 -0.24 -0.04 1.49 1.19 2r8aA1 ILE 52 HG13 0.01 0.06 -0.23 -0.04 1.21 1.01 2r8aA1 ILE 52 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.64 2r8aA1 ILE 52 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 2r8aA1 ASP 53 H -0.11 0.68 0.32 -0.55 8.40 8.75 2r8aA1 ASP 53 HA -0.13 0.21 1.08 -0.75 4.63 5.03 2r8aA1 ASP 53 HB2 -0.29 -0.06 -0.04 -0.04 2.71 2.29 2r8aA1 ASP 53 HB3 0.03 -0.04 0.24 -0.04 2.70 2.89 2r8aA1 PRO 54 HA -0.06 0.11 0.78 -0.51 4.44 4.76 2r8aA1 PRO 54 HB2 -0.06 -0.04 0.07 -0.04 2.28 2.20 2r8aA1 PRO 54 HB3 -0.09 0.02 0.12 -0.04 2.02 2.03 2r8aA1 PRO 54 HG2 -0.06 0.16 -0.08 -0.04 2.03 2.01 2r8aA1 PRO 54 HG3 -0.08 -0.04 -0.10 -0.04 2.03 1.78 2r8aA1 PRO 54 HD2 -0.04 0.18 -0.04 -0.04 3.68 3.74 2r8aA1 PRO 54 HD3 -0.08 0.20 0.02 -0.04 3.65 3.75 2r8aA1 ASP 55 H -0.06 0.27 0.12 -0.55 8.40 8.19 2r8aA1 ASP 55 HA -0.02 0.11 0.62 -0.75 4.63 4.59 2r8aA1 ASP 55 HB2 0.04 0.07 -0.29 -0.04 2.71 2.50 2r8aA1 ASP 55 HB3 0.01 -0.21 0.22 -0.04 2.70 2.68 2r8aA1 VAL 56 H -0.08 0.12 0.23 -0.55 8.24 7.96 2r8aA1 VAL 56 HA -0.07 0.30 0.96 -0.75 4.13 4.56 2r8aA1 VAL 56 HB -0.13 -0.18 0.18 -0.04 2.12 1.95 2r8aA1 VAL 56 HG13 -0.11 0.05 -0.05 -0.04 0.97 0.82 2r8aA1 VAL 56 HG23 -0.09 0.03 0.05 -0.04 0.95 0.89 2r8aA1 ASN 57 H -0.05 0.60 0.30 -0.55 8.53 8.83 2r8aA1 ASN 57 HA -0.08 0.23 1.02 -0.75 4.76 5.18 2r8aA1 ASN 57 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.92 2r8aA1 ASN 57 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 2r8aA1 ASN 57 HD21 -0.00 -0.02 -0.13 -0.04 7.03 6.84 2r8aA1 ASN 57 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.59 2r8aA1 ILE 58 H -0.06 0.43 0.29 -0.55 8.25 8.36 2r8aA1 ILE 58 HA 0.07 0.22 0.87 -0.75 4.18 4.59 2r8aA1 ILE 58 HB 0.15 -0.03 0.12 -0.04 1.89 2.09 2r8aA1 ILE 58 HG12 -0.12 0.00 0.03 -0.04 1.49 1.36 2r8aA1 ILE 58 HG13 0.15 0.02 -0.03 -0.04 1.21 1.31 2r8aA1 ILE 58 HG23 0.30 0.02 0.07 -0.04 0.93 1.28 2r8aA1 ILE 58 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 2r8aA1 SER 59 H 0.18 0.16 0.43 -0.55 8.46 8.68 2r8aA1 SER 59 HA 0.13 0.04 0.75 -0.75 4.49 4.66 2r8aA1 SER 59 HB2 0.07 -0.15 0.18 -0.04 3.95 4.01 2r8aA1 SER 59 HB3 0.07 0.04 -0.05 -0.04 3.93 3.95 2r8aA1 GLY 60 H 0.07 0.07 0.14 -0.55 8.43 8.16 2r8aA1 GLY 60 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 2r8aA1 GLY 60 HA3 0.04 0.28 0.79 -0.51 4.01 4.61 2r8aA1 THR 61 H -0.03 0.29 0.23 -0.55 8.28 8.21 2r8aA1 THR 61 HA -0.02 -0.01 0.97 -0.75 4.39 4.58 2r8aA1 THR 61 HB -0.02 0.10 -0.09 -0.04 4.32 4.27 2r8aA1 THR 61 HG23 -0.01 -0.05 -0.13 -0.04 1.22 0.99 2r8aA1 SER 62 H -0.03 0.38 0.10 -0.55 8.46 8.36 2r8aA1 SER 62 HA -0.06 0.32 0.94 -0.75 4.49 4.94 2r8aA1 SER 62 HB2 0.07 0.04 -0.06 -0.04 3.95 3.96 2r8aA1 SER 62 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 2r8aA1 PRO 63 HA -0.06 0.15 0.57 -0.51 4.44 4.59 2r8aA1 PRO 63 HB2 -0.11 0.01 0.02 -0.04 2.28 2.15 2r8aA1 PRO 63 HB3 -0.08 0.06 0.14 -0.04 2.02 2.10 2r8aA1 PRO 63 HG2 -0.17 0.17 0.10 -0.04 2.03 2.09 2r8aA1 PRO 63 HG3 -0.11 0.07 0.06 -0.04 2.03 2.01 2r8aA1 PRO 63 HD2 -0.24 0.06 0.16 -0.04 3.68 3.63 2r8aA1 PRO 63 HD3 -0.16 0.18 0.24 -0.04 3.65 3.87 2r8aA1 SER 64 H -0.06 -0.03 -0.47 -0.55 8.46 7.36 2r8aA1 SER 64 HA -0.04 0.21 0.60 -0.75 4.49 4.51 2r8aA1 SER 64 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 2r8aA1 SER 64 HB3 -0.04 0.06 0.09 -0.04 3.93 4.00 2r8aA1 GLY 65 H -0.03 0.42 -0.48 -0.55 8.43 7.79 2r8aA1 GLY 65 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 2r8aA1 GLY 65 HA3 -0.02 0.13 0.47 -0.51 4.01 4.08 2r8aA1 ARG 66 H -0.02 -0.09 -0.66 -0.55 8.46 7.13 2r8aA1 ARG 66 HA -0.01 0.13 0.58 -0.75 4.34 4.29 2r8aA1 ARG 66 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 2r8aA1 ARG 66 HB3 -0.03 0.05 0.06 -0.04 1.80 1.84 2r8aA1 ARG 66 HG2 -0.01 0.02 0.02 -0.04 1.67 1.67 2r8aA1 ARG 66 HG3 -0.01 0.11 -0.05 -0.04 1.67 1.68 2r8aA1 ARG 66 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 2r8aA1 ARG 66 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 2r8aA1 SER 67 H -0.00 0.13 0.21 -0.55 8.46 8.25 2r8aA1 SER 67 HA 0.01 0.10 0.55 -0.75 4.49 4.39 2r8aA1 SER 67 HB2 0.02 0.06 0.20 -0.04 3.95 4.20 2r8aA1 SER 67 HB3 0.04 0.01 0.18 -0.04 3.93 4.11 2r8aA1 LEU 68 H 0.04 0.56 0.26 -0.55 8.37 8.68 2r8aA1 LEU 68 HA -0.16 0.00 0.66 -0.75 4.35 4.10 2r8aA1 LEU 68 HB2 0.00 0.12 -0.51 -0.04 1.64 1.21 2r8aA1 LEU 68 HB3 0.13 -0.01 -0.03 -0.04 1.64 1.69 2r8aA1 LEU 68 HG -0.08 -0.07 -0.55 -0.04 1.64 0.90 2r8aA1 LEU 68 HD13 -0.46 0.05 -0.17 -0.04 0.93 0.32 2r8aA1 LEU 68 HD23 -0.21 0.01 -0.22 -0.04 0.89 0.42 2r8aA1 LYS 69 H 0.15 -0.03 -0.13 -0.55 8.42 7.85 2r8aA1 LYS 69 HA 0.19 0.19 0.58 -0.75 4.32 4.52 2r8aA1 LYS 69 HB2 0.09 0.00 0.14 -0.04 1.87 2.06 2r8aA1 LYS 69 HB3 0.10 -0.08 0.15 -0.04 1.79 1.91 2r8aA1 LYS 69 HG2 0.09 -0.05 -0.13 -0.04 1.46 1.33 2r8aA1 LYS 69 HG3 0.08 0.06 -0.41 -0.04 1.46 1.14 2r8aA1 LYS 69 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 2r8aA1 LYS 69 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2r8aA1 LYS 69 HE2 0.04 0.06 -0.03 -0.04 2.99 3.02 2r8aA1 LYS 69 HE3 0.05 -0.02 0.04 -0.04 2.99 3.01 2r8aA1 ALA 70 H 0.10 0.70 0.14 -0.55 8.40 8.80 2r8aA1 ALA 70 HA 0.02 0.04 0.67 -0.75 4.34 4.32 2r8aA1 ALA 70 HB3 -0.21 0.01 -0.06 -0.04 1.41 1.11 2r8aA1 ASP 71 H -0.03 0.09 0.10 -0.55 8.40 8.02 2r8aA1 ASP 71 HA -0.05 0.07 0.74 -0.75 4.63 4.63 2r8aA1 ASP 71 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.76 2r8aA1 ASP 71 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 2r8aA1 ASN 72 H -0.06 0.07 0.20 -0.55 8.53 8.19 2r8aA1 ASN 72 HA -0.09 0.02 0.53 -0.75 4.76 4.47 2r8aA1 ASN 72 HB2 -0.04 -0.09 0.03 -0.04 2.88 2.74 2r8aA1 ASN 72 HB3 -0.06 0.06 0.09 -0.04 2.79 2.84 2r8aA1 ASN 72 HD21 -0.01 0.07 0.02 -0.04 7.03 7.07 2r8aA1 ASN 72 HD22 -0.01 -0.08 0.02 -0.04 7.74 7.63 2r8aA1 ILE 73 H -0.20 0.22 0.15 -0.55 8.25 7.87 2r8aA1 ILE 73 HA -0.30 0.43 0.95 -0.75 4.18 4.51 2r8aA1 ILE 73 HB -0.79 -0.12 0.03 -0.04 1.89 0.97 2r8aA1 ILE 73 HG12 -0.28 -0.06 -0.10 -0.04 1.49 1.01 2r8aA1 ILE 73 HG13 -0.25 0.07 -0.30 -0.04 1.21 0.70 2r8aA1 ILE 73 HG23 -0.84 0.02 -0.25 -0.04 0.93 -0.18 2r8aA1 ILE 73 HD13 -0.33 -0.01 -0.08 -0.04 0.88 0.42 2r8aA1 ALA 74 H -0.13 -0.03 0.04 -0.55 8.40 7.74 2r8aA1 ALA 74 HA -0.08 0.41 0.92 -0.75 4.34 4.83 2r8aA1 ALA 74 HB3 -0.08 -0.04 0.16 -0.04 1.41 1.40 2r8aA1 PRO 75 HA -0.02 0.01 0.41 -0.51 4.44 4.34 2r8aA1 PRO 75 HB2 0.00 0.16 0.02 -0.04 2.28 2.42 2r8aA1 PRO 75 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2r8aA1 PRO 75 HG2 -0.01 -0.00 -0.02 -0.04 2.03 1.96 2r8aA1 PRO 75 HG3 -0.03 0.04 -0.08 -0.04 2.03 1.93 2r8aA1 PRO 75 HD2 -0.03 0.08 0.09 -0.04 3.68 3.77 2r8aA1 PRO 75 HD3 -0.06 0.33 0.02 -0.04 3.65 3.89 2r8aA1 THR 76 H 0.03 -0.00 0.19 -0.55 8.28 7.94 2r8aA1 THR 76 HA -0.04 0.27 0.80 -0.75 4.39 4.67 2r8aA1 THR 76 HB 0.13 -0.03 0.16 -0.04 4.32 4.55 2r8aA1 THR 76 HG23 0.09 -0.02 0.10 -0.04 1.22 1.35 2r8aA1 ALA 77 H -0.02 0.47 0.40 -0.55 8.40 8.71 2r8aA1 ALA 77 HA 0.16 0.05 0.65 -0.75 4.34 4.44 2r8aA1 ALA 77 HB3 0.06 0.04 -0.09 -0.04 1.41 1.37 2r8aA1 TRP 78 H 0.33 0.27 0.21 -0.55 7.97 8.23 2r8aA1 TRP 78 HA 0.20 0.17 1.01 -0.75 4.62 5.25 2r8aA1 TRP 78 HB2 0.13 -0.04 0.07 -0.04 3.23 3.35 2r8aA1 TRP 78 HB3 0.10 0.02 0.03 -0.04 3.23 3.34 2r8aA1 TRP 78 HD1 0.61 0.03 0.01 -0.04 7.22 7.83 2r8aA1 TRP 78 HE1 -0.02 -0.02 -0.04 -0.04 10.20 10.09 2r8aA1 TRP 78 HE3 0.08 0.02 -0.09 -0.04 7.59 7.56 2r8aA1 TRP 78 HZ2 0.06 -0.01 -0.06 -0.04 7.44 7.39 2r8aA1 TRP 78 HZ3 0.08 0.00 -0.07 -0.04 7.13 7.10 2r8aA1 TRP 78 HH2 0.08 -0.01 -0.06 -0.04 7.19 7.16 2r8aA1 VAL 79 H -0.07 0.66 0.31 -0.55 8.24 8.59 2r8aA1 VAL 79 HA 0.07 0.24 1.07 -0.75 4.13 4.76 2r8aA1 VAL 79 HB -0.01 -0.08 0.16 -0.04 2.12 2.14 2r8aA1 VAL 79 HG13 0.01 0.06 -0.03 -0.04 0.97 0.98 2r8aA1 VAL 79 HG23 0.04 0.02 -0.19 -0.04 0.95 0.79 2r8aA1 PRO 80 HA -0.09 0.26 0.85 -0.51 4.44 4.96 2r8aA1 PRO 80 HB2 0.04 0.03 0.05 -0.04 2.28 2.35 2r8aA1 PRO 80 HB3 0.07 -0.04 0.08 -0.04 2.02 2.09 2r8aA1 PRO 80 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 2r8aA1 PRO 80 HG3 0.09 0.02 0.04 -0.04 2.03 2.13 2r8aA1 PRO 80 HD2 0.05 0.12 0.27 -0.04 3.68 4.08 2r8aA1 PRO 80 HD3 0.12 0.18 0.11 -0.04 3.65 4.01 2r8aA1 ASN 81 H -0.02 0.53 0.43 -0.55 8.53 8.92 2r8aA1 ASN 81 HA -0.08 0.34 0.83 -0.75 4.76 5.09 2r8aA1 ASN 81 HB2 0.11 -0.03 -0.02 -0.04 2.88 2.90 2r8aA1 ASN 81 HB3 0.01 0.09 -0.11 -0.04 2.79 2.74 2r8aA1 ASN 81 HD21 -0.04 -0.07 -0.50 -0.04 7.03 6.37 2r8aA1 ASN 81 HD22 -0.02 0.12 -0.37 -0.04 7.74 7.43 2r8aA1 MET 82 H -0.31 0.45 0.28 -0.55 8.47 8.35 2r8aA1 MET 82 HA -0.14 0.25 1.02 -0.75 4.52 4.90 2r8aA1 MET 82 HB2 -0.01 -0.00 -0.12 -0.04 2.15 1.97 2r8aA1 MET 82 HB3 -0.04 -0.06 0.19 -0.04 2.03 2.09 2r8aA1 MET 82 HG2 -0.03 0.02 -0.10 -0.04 2.63 2.48 2r8aA1 MET 82 HG3 -0.05 0.00 0.13 -0.04 2.56 2.60 2r8aA1 MET 82 HE3 0.25 -0.01 -0.00 -0.04 2.10 2.30 2r8aA1 HIS 83 H -0.11 0.70 0.38 -0.55 8.41 8.82 2r8aA1 HIS 83 HA -0.09 0.31 1.28 -0.75 4.63 5.38 2r8aA1 HIS 83 HB2 -0.22 -0.16 -0.18 -0.04 3.26 2.66 2r8aA1 HIS 83 HB3 -0.18 0.12 -0.10 -0.04 3.20 3.00 2r8aA1 HIS 83 HD2 -0.15 0.05 -0.22 -0.04 6.97 6.60 2r8aA1 HIS 83 HE1 -0.08 0.02 -0.13 -0.04 7.75 7.53 2r8aA1 PHE 84 H 0.02 0.80 0.45 -0.55 8.34 9.05 2r8aA1 PHE 84 HA -0.06 0.24 1.12 -0.75 4.62 5.17 2r8aA1 PHE 84 HB2 0.27 -0.02 -0.01 -0.04 3.15 3.34 2r8aA1 PHE 84 HB3 -0.04 -0.06 0.15 -0.04 3.06 3.07 2r8aA1 PHE 84 HD2 0.02 -0.04 -0.05 -0.04 7.28 7.17 2r8aA1 PHE 84 HE2 0.46 -0.02 -0.13 -0.04 7.38 7.65 2r8aA1 PHE 84 HZ 0.37 -0.02 -0.06 -0.04 7.32 7.57 2r8aA1 VAL 85 H -0.97 0.72 0.44 -0.55 8.24 7.88 2r8aA1 VAL 85 HA -0.90 0.23 1.06 -0.75 4.13 3.77 2r8aA1 VAL 85 HB -0.91 -0.07 0.08 -0.04 2.12 1.18 2r8aA1 VAL 85 HG13 -0.61 0.03 -0.12 -0.04 0.97 0.23 2r8aA1 VAL 85 HG23 -0.55 -0.02 -0.27 -0.04 0.95 0.07 2r8aA1 ALA 86 H -0.72 0.62 0.35 -0.55 8.40 8.11 2r8aA1 ALA 86 HA -0.26 0.10 0.52 -0.75 4.34 3.94 2r8aA1 ALA 86 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 2r8aA1 PRO 87 HA 0.12 0.04 0.73 -0.51 4.44 4.81 2r8aA1 PRO 87 HB2 0.08 -0.04 -0.03 -0.04 2.28 2.24 2r8aA1 PRO 87 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 2r8aA1 PRO 87 HG2 0.04 0.63 -0.04 -0.04 2.03 2.62 2r8aA1 PRO 87 HG3 0.05 0.34 -0.13 -0.04 2.03 2.25 2r8aA1 PRO 87 HD2 0.05 0.07 0.15 -0.04 3.68 3.90 2r8aA1 PRO 87 HD3 -0.05 0.01 -0.20 -0.04 3.65 3.37 2r8aA1 ILE 88 H 0.20 0.83 0.45 -0.55 8.25 9.18 2r8aA1 ILE 88 HA 0.18 0.17 0.89 -0.75 4.18 4.66 2r8aA1 ILE 88 HB 0.27 -0.05 -0.14 -0.04 1.89 1.93 2r8aA1 ILE 88 HG12 0.17 0.01 -0.08 -0.04 1.49 1.55 2r8aA1 ILE 88 HG13 0.42 0.01 -0.29 -0.04 1.21 1.31 2r8aA1 ILE 88 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.78 2r8aA1 ILE 88 HD13 0.24 -0.01 -0.16 -0.04 0.88 0.91 2r8aA1 ASN 89 H 0.19 0.47 0.43 -0.55 8.53 9.08 2r8aA1 ASN 89 HA 0.09 0.17 0.64 -0.75 4.76 4.91 2r8aA1 ASN 89 HB2 0.09 0.03 0.15 -0.04 2.88 3.11 2r8aA1 ASN 89 HB3 0.10 0.07 -0.15 -0.04 2.79 2.76 2r8aA1 ASN 89 HD21 0.58 0.06 -0.06 -0.04 7.03 7.56 2r8aA1 ASN 89 HD22 0.19 0.06 -0.02 -0.04 7.74 7.94 2r8aA1 ASP 90 H 0.08 0.17 0.15 -0.55 8.40 8.24 2r8aA1 ASP 90 HA 0.05 0.11 0.27 -0.75 4.63 4.31 2r8aA1 ASP 90 HB2 0.06 -0.03 0.09 -0.04 2.71 2.79 2r8aA1 ASP 90 HB3 0.03 0.05 0.10 -0.04 2.70 2.85 2r8aA1 GLN 91 H 0.17 -0.09 -0.58 -0.55 8.47 7.42 2r8aA1 GLN 91 HA -0.09 0.27 1.16 -0.75 4.36 4.94 2r8aA1 GLN 91 HB2 0.29 -0.07 0.04 -0.04 2.15 2.37 2r8aA1 GLN 91 HB3 -0.09 0.03 0.21 -0.04 2.02 2.13 2r8aA1 GLN 91 HG2 -0.03 0.13 -0.05 -0.04 2.40 2.41 2r8aA1 GLN 91 HG3 0.08 -0.12 -0.20 -0.04 2.39 2.11 2r8aA1 GLN 91 HE21 0.17 -0.04 0.01 -0.04 6.97 7.06 2r8aA1 GLN 91 HE22 0.01 0.07 -0.02 -0.04 7.69 7.70 2r8aA1 PHE 92 H 0.26 0.62 0.39 -0.55 8.34 9.05 2r8aA1 PHE 92 HA 0.10 0.35 1.13 -0.75 4.62 5.45 2r8aA1 PHE 92 HB2 0.11 -0.13 0.12 -0.04 3.15 3.21 2r8aA1 PHE 92 HB3 0.14 0.05 0.13 -0.04 3.06 3.35 2r8aA1 PHE 92 HD2 0.16 -0.07 -0.08 -0.04 7.28 7.24 2r8aA1 PHE 92 HE2 0.21 -0.02 -0.03 -0.04 7.38 7.49 2r8aA1 PHE 92 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.35 2r8aA1 GLY 93 H 0.28 0.52 0.45 -0.55 8.43 9.13 2r8aA1 GLY 93 HA2 0.26 0.04 0.76 -0.51 4.01 4.56 2r8aA1 GLY 93 HA3 0.13 0.09 0.32 -0.51 4.01 4.03 2r8aA1 TRP 94 H 0.07 0.68 0.41 -0.55 7.97 8.58 2r8aA1 TRP 94 HA 0.10 0.18 1.00 -0.75 4.62 5.15 2r8aA1 TRP 94 HB2 0.10 0.02 0.21 -0.04 3.23 3.52 2r8aA1 TRP 94 HB3 0.11 -0.05 -0.10 -0.04 3.23 3.15 2r8aA1 TRP 94 HD1 0.08 0.03 -0.06 -0.04 7.22 7.23 2r8aA1 TRP 94 HE1 0.17 0.00 -0.09 -0.04 10.20 10.24 2r8aA1 TRP 94 HE3 0.12 0.03 0.01 -0.04 7.59 7.70 2r8aA1 TRP 94 HZ2 0.60 -0.01 -0.10 -0.04 7.44 7.89 2r8aA1 TRP 94 HZ3 0.15 0.01 -0.11 -0.04 7.13 7.14 2r8aA1 TRP 94 HH2 0.24 -0.01 -0.07 -0.04 7.19 7.30 2r8aA1 GLY 95 H 0.12 0.46 0.45 -0.55 8.43 8.92 2r8aA1 GLY 95 HA2 -1.35 0.05 0.63 -0.51 4.01 2.83 2r8aA1 GLY 95 HA3 -0.48 0.05 0.50 -0.51 4.01 3.57 2r8aA1 ALA 96 H -0.25 0.55 0.46 -0.55 8.40 8.62 2r8aA1 ALA 96 HA 0.08 0.36 1.11 -0.75 4.34 5.14 2r8aA1 ALA 96 HB3 0.25 -0.04 0.11 -0.04 1.41 1.70 2r8aA1 SER 97 H 0.05 0.65 0.51 -0.55 8.46 9.12 2r8aA1 SER 97 HA -0.11 0.32 0.94 -0.75 4.49 4.89 2r8aA1 SER 97 HB2 -0.46 -0.02 -0.01 -0.04 3.95 3.41 2r8aA1 SER 97 HB3 -0.09 0.01 -0.17 -0.04 3.93 3.64 2r8aA1 ILE 98 H -0.23 0.51 0.34 -0.55 8.25 8.33 2r8aA1 ILE 98 HA -0.02 0.37 1.09 -0.75 4.18 4.86 2r8aA1 ILE 98 HB -0.02 -0.08 0.22 -0.04 1.89 1.96 2r8aA1 ILE 98 HG12 0.05 0.07 -0.06 -0.04 1.49 1.51 2r8aA1 ILE 98 HG13 0.02 -0.04 -0.23 -0.04 1.21 0.92 2r8aA1 ILE 98 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 2r8aA1 ILE 98 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.87 2r8aA1 THR 99 H -0.05 0.50 0.27 -0.55 8.28 8.45 2r8aA1 THR 99 HA -0.06 0.29 0.86 -0.75 4.39 4.72 2r8aA1 THR 99 HB -0.05 -0.09 0.16 -0.04 4.32 4.31 2r8aA1 THR 99 HG23 -0.15 -0.02 -0.17 -0.04 1.22 0.83 2r8aA1 SER 100 H -0.03 0.30 0.13 -0.55 8.46 8.31 2r8aA1 SER 100 HA -0.01 0.02 0.69 -0.75 4.49 4.44 2r8aA1 SER 100 HB2 0.00 0.08 0.03 -0.04 3.95 4.02 2r8aA1 SER 100 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 2r8aA1 ASN 101 H 0.04 0.07 0.05 -0.55 8.53 8.15 2r8aA1 ASN 101 HA -0.13 0.25 0.92 -0.75 4.76 5.04 2r8aA1 ASN 101 HB2 0.22 -0.00 -0.10 -0.04 2.88 2.96 2r8aA1 ASN 101 HB3 -0.14 0.04 -0.04 -0.04 2.79 2.60 2r8aA1 ASN 101 HD21 -0.04 0.01 -0.23 -0.04 7.03 6.74 2r8aA1 ASN 101 HD22 0.01 0.02 -0.18 -0.04 7.74 7.55 2r8aA1 TYR 102 H 0.14 0.09 0.10 -0.55 8.29 8.07 2r8aA1 TYR 102 HA 0.01 0.21 0.70 -0.75 4.56 4.73 2r8aA1 TYR 102 HB2 -0.03 -0.07 -0.10 -0.04 3.06 2.81 2r8aA1 TYR 102 HB3 0.03 0.06 -0.01 -0.04 2.98 3.02 2r8aA1 TYR 102 HD2 0.04 -0.11 -0.22 -0.04 7.15 6.82 2r8aA1 TYR 102 HE2 -0.30 -0.01 -0.12 -0.04 6.85 6.37 2r8aA1 GLY 103 H 0.12 0.39 0.17 -0.55 8.43 8.56 2r8aA1 GLY 103 HA2 0.04 0.28 0.44 -0.51 4.01 4.27 2r8aA1 GLY 103 HA3 0.03 -0.02 0.38 -0.51 4.01 3.89 2r8aA1 LEU 104 H 0.01 0.19 0.12 -0.55 8.37 8.15 2r8aA1 LEU 104 HA -0.01 0.00 0.43 -0.75 4.35 4.02 2r8aA1 LEU 104 HB2 0.01 0.13 0.31 -0.04 1.64 2.06 2r8aA1 LEU 104 HB3 0.02 -0.11 -0.58 -0.04 1.64 0.92 2r8aA1 LEU 104 HG -0.01 -0.03 -0.37 -0.04 1.64 1.19 2r8aA1 LEU 104 HD13 -0.02 0.04 -0.13 -0.04 0.93 0.77 2r8aA1 LEU 104 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 2r8aA1 ALA 105 H -0.02 0.23 0.20 -0.55 8.40 8.25 2r8aA1 ALA 105 HA -0.01 0.30 1.15 -0.75 4.34 5.03 2r8aA1 ALA 105 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2r8aA1 THR 106 H -0.00 0.41 0.34 -0.55 8.28 8.48 2r8aA1 THR 106 HA -0.09 0.38 0.94 -0.75 4.39 4.86 2r8aA1 THR 106 HB 0.01 0.00 0.01 -0.04 4.32 4.30 2r8aA1 THR 106 HG23 0.21 -0.07 -0.19 -0.04 1.22 1.12 2r8aA1 GLU 107 H -0.20 0.67 0.36 -0.55 8.60 8.88 2r8aA1 GLU 107 HA 0.11 0.20 1.00 -0.75 4.29 4.85 2r8aA1 GLU 107 HB2 -0.02 -0.07 -0.19 -0.04 2.09 1.78 2r8aA1 GLU 107 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.96 2r8aA1 GLU 107 HG2 0.06 0.17 0.03 -0.04 2.34 2.56 2r8aA1 GLU 107 HG3 0.06 -0.06 0.12 -0.04 2.34 2.42 2r8aA1 PHE 108 H 0.39 0.63 0.22 -0.55 8.34 9.03 2r8aA1 PHE 108 HA -0.17 0.12 0.81 -0.75 4.62 4.62 2r8aA1 PHE 108 HB2 -0.12 0.22 0.14 -0.04 3.15 3.36 2r8aA1 PHE 108 HB3 -0.42 -0.25 0.17 -0.04 3.06 2.51 2r8aA1 PHE 108 HD2 -0.75 0.06 -0.14 -0.04 7.28 6.41 2r8aA1 PHE 108 HE2 -0.27 -0.02 -0.20 -0.04 7.38 6.85 2r8aA1 PHE 108 HZ -0.23 0.01 -0.28 -0.04 7.32 6.78 2r8aA1 ASN 109 H 0.08 0.05 0.16 -0.55 8.53 8.27 2r8aA1 ASN 109 HA -0.01 0.17 0.52 -0.75 4.76 4.68 2r8aA1 ASN 109 HB2 0.06 -0.13 0.04 -0.04 2.88 2.81 2r8aA1 ASN 109 HB3 -0.02 -0.07 0.15 -0.04 2.79 2.81 2r8aA1 ASN 109 HD21 0.04 0.07 0.04 -0.04 7.03 7.14 2r8aA1 ASN 109 HD22 0.09 -0.06 0.02 -0.04 7.74 7.75 2r8aA1 ASP 110 H -0.18 0.17 0.14 -0.55 8.40 7.99 2r8aA1 ASP 110 HA -0.96 0.23 0.53 -0.75 4.63 3.67 2r8aA1 ASP 110 HB2 -1.27 0.02 0.06 -0.04 2.71 1.48 2r8aA1 ASP 110 HB3 -0.79 0.07 0.03 -0.04 2.70 1.97 2r8aA1 THR 111 H -0.09 -0.01 -0.26 -0.55 8.28 7.37 2r8aA1 THR 111 HA -0.08 0.14 0.69 -0.75 4.39 4.40 2r8aA1 THR 111 HB -0.02 0.02 0.10 -0.04 4.32 4.37 2r8aA1 THR 111 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 2r8aA1 TYR 112 H 0.09 0.16 -0.51 -0.55 8.29 7.48 2r8aA1 TYR 112 HA 0.02 0.06 0.34 -0.75 4.56 4.22 2r8aA1 TYR 112 HB2 0.08 -0.06 0.08 -0.04 3.06 3.12 2r8aA1 TYR 112 HB3 -0.02 0.14 -0.06 -0.04 2.98 3.00 2r8aA1 TYR 112 HD2 -0.06 0.06 -0.26 -0.04 7.15 6.84 2r8aA1 TYR 112 HE2 -0.02 0.07 -0.50 -0.04 6.85 6.36 2r8aA1 ALA 113 H -0.43 0.28 0.17 -0.55 8.40 7.88 2r8aA1 ALA 113 HA -0.12 0.06 0.47 -0.75 4.34 3.99 2r8aA1 ALA 113 HB3 -0.20 0.04 0.06 -0.04 1.41 1.27 2r8aA1 GLY 114 H -1.48 0.20 -0.23 -0.55 8.43 6.38 2r8aA1 GLY 114 HA2 -0.79 0.13 0.64 -0.51 4.01 3.48 2r8aA1 GLY 114 HA3 -0.42 0.11 0.21 -0.51 4.01 3.40 2r8aA1 GLY 115 H -0.07 0.38 -0.86 -0.55 8.43 7.34 2r8aA1 GLY 115 HA2 0.14 0.16 0.00 -0.51 4.01 3.80 2r8aA1 GLY 115 HA3 0.15 0.14 0.01 -0.51 4.01 3.80 2r8aA1 SER 116 H 0.00 -0.12 -0.62 -0.55 8.46 7.18 2r8aA1 SER 116 HA 0.02 0.23 0.73 -0.75 4.49 4.72 2r8aA1 SER 116 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 2r8aA1 SER 116 HB3 0.07 -0.04 0.18 -0.04 3.93 4.11 2r8aA1 VAL 117 H -0.10 0.47 0.00 -0.55 8.24 8.06 2r8aA1 VAL 117 HA -0.07 0.25 0.90 -0.75 4.13 4.46 2r8aA1 VAL 117 HB -0.07 -0.06 0.15 -0.04 2.12 2.10 2r8aA1 VAL 117 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 2r8aA1 VAL 117 HG23 -0.10 0.00 -0.04 -0.04 0.95 0.77 2r8aA1 GLY 118 H -0.16 0.22 -0.65 -0.55 8.43 7.30 2r8aA1 GLY 118 HA2 -0.39 0.05 0.18 -0.51 4.01 3.34 2r8aA1 GLY 118 HA3 -1.06 -0.01 0.23 -0.51 4.01 2.66 2r8aA1 GLY 119 H -0.07 0.21 0.01 -0.55 8.43 8.02 2r8aA1 GLY 119 HA2 0.23 0.10 0.63 -0.51 4.01 4.46 2r8aA1 GLY 119 HA3 0.20 0.06 0.31 -0.51 4.01 4.06 2r8aA1 THR 120 H 0.09 0.48 0.28 -0.55 8.28 8.57 2r8aA1 THR 120 HA 0.13 0.31 1.03 -0.75 4.39 5.11 2r8aA1 THR 120 HB 0.09 -0.18 0.14 -0.04 4.32 4.32 2r8aA1 THR 120 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 2r8aA1 THR 121 H 0.05 0.59 0.28 -0.55 8.28 8.65 2r8aA1 THR 121 HA -0.01 0.20 0.98 -0.75 4.39 4.81 2r8aA1 THR 121 HB 0.02 0.02 0.13 -0.04 4.32 4.46 2r8aA1 THR 121 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.96 2r8aA1 ASP 122 H -0.02 0.66 0.39 -0.55 8.40 8.88 2r8aA1 ASP 122 HA -0.01 0.39 1.27 -0.75 4.63 5.53 2r8aA1 ASP 122 HB2 -0.00 -0.06 0.10 -0.04 2.71 2.71 2r8aA1 ASP 122 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 2r8aA1 LEU 123 H -0.01 0.27 0.17 -0.55 8.37 8.26 2r8aA1 LEU 123 HA -0.02 0.25 0.77 -0.75 4.35 4.59 2r8aA1 LEU 123 HB2 -0.02 0.08 -0.32 -0.04 1.64 1.34 2r8aA1 LEU 123 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.49 2r8aA1 LEU 123 HG 0.01 -0.02 -0.35 -0.04 1.64 1.24 2r8aA1 LEU 123 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2r8aA1 LEU 123 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 2r8aA1 GLU 124 H -0.05 0.49 0.32 -0.55 8.60 8.80 2r8aA1 GLU 124 HA -0.01 0.18 1.08 -0.75 4.29 4.79 2r8aA1 GLU 124 HB2 -0.07 -0.05 0.13 -0.04 2.09 2.06 2r8aA1 GLU 124 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2r8aA1 GLU 124 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2r8aA1 GLU 124 HG3 -0.01 -0.08 -0.21 -0.04 2.34 2.00 2r8aA1 THR 125 H -0.01 0.28 0.29 -0.55 8.28 8.28 2r8aA1 THR 125 HA -0.13 0.37 1.13 -0.75 4.39 5.01 2r8aA1 THR 125 HB 0.04 0.34 0.22 -0.04 4.32 4.87 2r8aA1 THR 125 HG23 -0.01 -0.04 -0.21 -0.04 1.22 0.92 2r8aA1 MET 126 H -0.14 0.57 0.35 -0.55 8.47 8.71 2r8aA1 MET 126 HA -0.01 0.30 1.09 -0.75 4.52 5.15 2r8aA1 MET 126 HB2 0.04 0.02 0.03 -0.04 2.15 2.19 2r8aA1 MET 126 HB3 -0.03 -0.10 0.26 -0.04 2.03 2.12 2r8aA1 MET 126 HG2 0.06 -0.04 -0.27 -0.04 2.63 2.34 2r8aA1 MET 126 HG3 0.04 0.09 0.03 -0.04 2.56 2.69 2r8aA1 MET 126 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 2r8aA1 ASN 127 H -0.01 0.76 0.29 -0.55 8.53 9.02 2r8aA1 ASN 127 HA -0.02 0.34 1.20 -0.75 4.76 5.53 2r8aA1 ASN 127 HB2 -0.03 -0.07 -0.12 -0.04 2.88 2.61 2r8aA1 ASN 127 HB3 -0.03 -0.09 -0.09 -0.04 2.79 2.55 2r8aA1 ASN 127 HD21 -0.08 -0.00 -0.21 -0.04 7.03 6.69 2r8aA1 ASN 127 HD22 -0.07 -0.03 -0.19 -0.04 7.74 7.41 2r8aA1 LEU 128 H 0.08 0.86 0.44 -0.55 8.37 9.21 2r8aA1 LEU 128 HA 0.08 0.22 1.05 -0.75 4.35 4.95 2r8aA1 LEU 128 HB2 0.20 -0.06 0.33 -0.04 1.64 2.07 2r8aA1 LEU 128 HB3 0.15 -0.00 0.11 -0.04 1.64 1.86 2r8aA1 LEU 128 HG 0.25 0.00 -0.10 -0.04 1.64 1.76 2r8aA1 LEU 128 HD13 0.27 -0.02 -0.00 -0.04 0.93 1.14 2r8aA1 LEU 128 HD23 0.12 0.02 0.03 -0.04 0.89 1.01 2r8aA1 ASN 129 H 0.05 0.80 0.40 -0.55 8.53 9.23 2r8aA1 ASN 129 HA 0.10 0.36 1.43 -0.75 4.76 5.90 2r8aA1 ASN 129 HB2 0.01 -0.01 -0.12 -0.04 2.88 2.72 2r8aA1 ASN 129 HB3 0.02 -0.07 0.01 -0.04 2.79 2.71 2r8aA1 ASN 129 HD21 0.06 0.00 -0.41 -0.04 7.03 6.64 2r8aA1 ASN 129 HD22 0.04 -0.12 -0.36 -0.04 7.74 7.26 2r8aA1 LEU 130 H 0.22 0.59 0.42 -0.55 8.37 9.06 2r8aA1 LEU 130 HA 0.24 0.30 1.12 -0.75 4.35 5.25 2r8aA1 LEU 130 HB2 0.26 -0.03 -0.04 -0.04 1.64 1.79 2r8aA1 LEU 130 HB3 0.30 -0.04 0.16 -0.04 1.64 2.02 2r8aA1 LEU 130 HG 0.41 0.02 0.07 -0.04 1.64 2.10 2r8aA1 LEU 130 HD13 0.14 -0.02 -0.01 -0.04 0.93 1.00 2r8aA1 LEU 130 HD23 0.28 -0.00 -0.06 -0.04 0.89 1.07 2r8aA1 SER 131 H 0.25 0.57 0.48 -0.55 8.46 9.21 2r8aA1 SER 131 HA 0.22 0.04 0.76 -0.75 4.49 4.76 2r8aA1 SER 131 HB2 0.16 0.22 0.09 -0.04 3.95 4.38 2r8aA1 SER 131 HB3 0.17 -0.05 0.11 -0.04 3.93 4.12 2r8aA1 GLY 132 H 0.20 0.58 0.48 -0.55 8.43 9.15 2r8aA1 GLY 132 HA2 0.23 0.19 1.10 -0.51 4.01 5.01 2r8aA1 GLY 132 HA3 0.27 0.01 0.50 -0.51 4.01 4.28 2r8aA1 ALA 133 H 0.21 0.47 0.42 -0.55 8.40 8.94 2r8aA1 ALA 133 HA 0.17 0.13 1.02 -0.75 4.34 4.91 2r8aA1 ALA 133 HB3 0.09 0.00 -0.13 -0.04 1.41 1.33 2r8aA1 TYR 134 H 0.19 0.71 0.48 -0.55 8.29 9.12 2r8aA1 TYR 134 HA -0.56 0.34 1.18 -0.75 4.56 4.76 2r8aA1 TYR 134 HB2 -0.64 -0.01 0.06 -0.04 3.06 2.43 2r8aA1 TYR 134 HB3 -0.08 -0.06 0.17 -0.04 2.98 2.97 2r8aA1 TYR 134 HD2 -0.47 -0.07 -0.04 -0.04 7.15 6.53 2r8aA1 TYR 134 HE2 0.04 -0.09 -0.06 -0.04 6.85 6.70 2r8aA1 ARG 135 H -0.65 0.57 0.31 -0.55 8.46 8.14 2r8aA1 ARG 135 HA -0.17 0.06 1.02 -0.75 4.34 4.50 2r8aA1 ARG 135 HB2 -0.14 0.02 0.11 -0.04 1.90 1.84 2r8aA1 ARG 135 HB3 -0.25 0.02 0.27 -0.04 1.80 1.79 2r8aA1 ARG 135 HG2 -0.13 -0.13 -0.18 -0.04 1.67 1.19 2r8aA1 ARG 135 HG3 -0.07 0.10 0.09 -0.04 1.67 1.75 2r8aA1 ARG 135 HD2 -0.07 0.04 0.03 -0.04 3.22 3.17 2r8aA1 ARG 135 HD3 -0.04 -0.10 -0.11 -0.04 3.22 2.93 2r8aA1 LEU 136 H 0.10 0.46 0.34 -0.55 8.37 8.72 2r8aA1 LEU 136 HA 0.10 0.13 0.67 -0.75 4.35 4.50 2r8aA1 LEU 136 HB2 0.73 -0.02 0.01 -0.04 1.64 2.32 2r8aA1 LEU 136 HB3 0.52 0.02 -0.00 -0.04 1.64 2.14 2r8aA1 LEU 136 HG 0.20 -0.04 0.03 -0.04 1.64 1.79 2r8aA1 LEU 136 HD13 0.27 0.01 0.10 -0.04 0.93 1.26 2r8aA1 LEU 136 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.95 2r8aA1 ASN 137 H 0.03 0.40 0.01 -0.55 8.53 8.43 2r8aA1 ASN 137 HA 0.04 0.08 0.23 -0.75 4.76 4.36 2r8aA1 ASN 137 HB2 0.09 -0.16 0.28 -0.04 2.88 3.06 2r8aA1 ASN 137 HB3 0.11 0.41 0.54 -0.04 2.79 3.80 2r8aA1 ASN 137 HD21 0.24 -0.05 -0.00 -0.04 7.03 7.18 2r8aA1 ASN 137 HD22 0.12 0.08 0.03 -0.04 7.74 7.93 2r8aA1 ASN 138 H 0.07 0.12 0.14 -0.55 8.53 8.32 2r8aA1 ASN 138 HA 0.02 0.15 0.37 -0.75 4.76 4.55 2r8aA1 ASN 138 HB2 0.06 -0.06 0.15 -0.04 2.88 3.00 2r8aA1 ASN 138 HB3 0.03 0.05 0.00 -0.04 2.79 2.83 2r8aA1 ASN 138 HD21 0.02 0.01 0.03 -0.04 7.03 7.04 2r8aA1 ASN 138 HD22 0.03 -0.02 0.06 -0.04 7.74 7.77 2r8aA1 ALA 139 H 0.20 -0.09 -0.28 -0.55 8.40 7.68 2r8aA1 ALA 139 HA 0.01 0.33 1.06 -0.75 4.34 4.99 2r8aA1 ALA 139 HB3 0.41 -0.04 0.07 -0.04 1.41 1.80 2r8aA1 TRP 140 H 0.65 -0.04 0.06 -0.55 7.97 8.09 2r8aA1 TRP 140 HA -0.02 0.38 0.86 -0.75 4.62 5.08 2r8aA1 TRP 140 HB2 0.17 -0.05 0.05 -0.04 3.23 3.36 2r8aA1 TRP 140 HB3 -0.22 0.04 0.03 -0.04 3.23 3.04 2r8aA1 TRP 140 HD1 0.15 -0.12 0.06 -0.04 7.22 7.26 2r8aA1 TRP 140 HE1 -0.12 0.01 -0.04 -0.04 10.20 10.02 2r8aA1 TRP 140 HE3 -0.14 0.03 -0.04 -0.04 7.59 7.40 2r8aA1 TRP 140 HZ2 -0.58 -0.00 -0.04 -0.04 7.44 6.77 2r8aA1 TRP 140 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.05 2r8aA1 TRP 140 HH2 -0.20 0.00 -0.04 -0.04 7.19 6.92 2r8aA1 SER 141 H -0.31 0.34 0.37 -0.55 8.46 8.30 2r8aA1 SER 141 HA 0.07 0.07 0.96 -0.75 4.49 4.84 2r8aA1 SER 141 HB2 -0.10 -0.08 0.01 -0.04 3.95 3.74 2r8aA1 SER 141 HB3 -0.05 0.00 0.07 -0.04 3.93 3.91 2r8aA1 PHE 142 H 0.35 0.67 0.44 -0.55 8.34 9.24 2r8aA1 PHE 142 HA 0.14 0.21 1.09 -0.75 4.62 5.30 2r8aA1 PHE 142 HB2 0.18 -0.04 0.13 -0.04 3.15 3.38 2r8aA1 PHE 142 HB3 0.16 0.07 0.20 -0.04 3.06 3.45 2r8aA1 PHE 142 HD2 0.23 0.11 0.04 -0.04 7.28 7.62 2r8aA1 PHE 142 HE2 0.24 -0.01 -0.10 -0.04 7.38 7.48 2r8aA1 PHE 142 HZ 0.14 -0.02 -0.06 -0.04 7.32 7.34 2r8aA1 GLY 143 H 0.23 0.57 0.39 -0.55 8.43 9.07 2r8aA1 GLY 143 HA2 0.19 0.24 1.20 -0.51 4.01 5.13 2r8aA1 GLY 143 HA3 0.15 -0.08 0.00 -0.51 4.01 3.57 2r8aA1 LEU 144 H 0.19 0.76 0.44 -0.55 8.37 9.21 2r8aA1 LEU 144 HA 0.27 0.17 1.09 -0.75 4.35 5.12 2r8aA1 LEU 144 HB2 0.19 -0.03 -0.04 -0.04 1.64 1.71 2r8aA1 LEU 144 HB3 0.18 -0.05 0.15 -0.04 1.64 1.88 2r8aA1 LEU 144 HG 0.25 0.03 0.10 -0.04 1.64 1.99 2r8aA1 LEU 144 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2r8aA1 LEU 144 HD23 0.24 0.03 -0.14 -0.04 0.89 0.98 2r8aA1 GLY 145 H 0.30 0.90 0.49 -0.55 8.43 9.57 2r8aA1 GLY 145 HA2 0.23 0.15 1.19 -0.51 4.01 5.06 2r8aA1 GLY 145 HA3 0.17 0.01 0.33 -0.51 4.01 4.01 2r8aA1 PHE 146 H 0.33 0.65 0.51 -0.55 8.34 9.28 2r8aA1 PHE 146 HA 0.22 0.18 1.06 -0.75 4.62 5.33 2r8aA1 PHE 146 HB2 0.15 -0.04 0.12 -0.04 3.15 3.34 2r8aA1 PHE 146 HB3 0.14 0.02 0.24 -0.04 3.06 3.41 2r8aA1 PHE 146 HD2 0.15 -0.03 -0.02 -0.04 7.28 7.34 2r8aA1 PHE 146 HE2 0.17 -0.04 -0.03 -0.04 7.38 7.45 2r8aA1 PHE 146 HZ 0.40 -0.03 -0.00 -0.04 7.32 7.64 2r8aA1 ASN 147 H -0.58 0.61 0.44 -0.55 8.53 8.46 2r8aA1 ASN 147 HA -0.16 0.37 1.19 -0.75 4.76 5.40 2r8aA1 ASN 147 HB2 -0.18 -0.09 -0.08 -0.04 2.88 2.49 2r8aA1 ASN 147 HB3 -0.14 0.00 -0.14 -0.04 2.79 2.47 2r8aA1 ASN 147 HD21 -0.02 0.00 -0.20 -0.04 7.03 6.76 2r8aA1 ASN 147 HD22 -0.04 0.01 -0.20 -0.04 7.74 7.46 2r8aA1 ALA 148 H -0.06 0.62 0.42 -0.55 8.40 8.83 2r8aA1 ALA 148 HA -0.30 0.27 1.06 -0.75 4.34 4.61 2r8aA1 ALA 148 HB3 0.20 -0.03 0.17 -0.04 1.41 1.71 2r8aA1 VAL 149 H -0.16 0.82 0.38 -0.55 8.24 8.72 2r8aA1 VAL 149 HA -0.11 0.45 1.40 -0.75 4.13 5.11 2r8aA1 VAL 149 HB -0.20 -0.10 0.08 -0.04 2.12 1.85 2r8aA1 VAL 149 HG13 -0.17 0.00 -0.25 -0.04 0.97 0.51 2r8aA1 VAL 149 HG23 -0.15 0.02 -0.32 -0.04 0.95 0.45 2r8aA1 TYR 150 H -0.36 0.71 0.41 -0.55 8.29 8.50 2r8aA1 TYR 150 HA -1.52 0.19 0.96 -0.75 4.56 3.43 2r8aA1 TYR 150 HB2 -1.92 -0.02 0.07 -0.04 3.06 1.15 2r8aA1 TYR 150 HB3 -0.58 -0.05 0.21 -0.04 2.98 2.51 2r8aA1 TYR 150 HD2 -1.04 0.01 -0.06 -0.04 7.15 6.03 2r8aA1 TYR 150 HE2 -0.10 -0.02 -0.09 -0.04 6.85 6.59 2r8aA1 ALA 151 H -0.70 0.68 0.41 -0.55 8.40 8.25 2r8aA1 ALA 151 HA -0.33 0.43 1.13 -0.75 4.34 4.81 2r8aA1 ALA 151 HB3 -0.21 -0.01 -0.06 -0.04 1.41 1.09 2r8aA1 ARG 152 H -0.22 0.48 0.27 -0.55 8.46 8.44 2r8aA1 ARG 152 HA -0.17 0.29 1.03 -0.75 4.34 4.74 2r8aA1 ARG 152 HB2 -0.14 -0.08 0.17 -0.04 1.90 1.80 2r8aA1 ARG 152 HB3 -0.12 0.03 0.03 -0.04 1.80 1.70 2r8aA1 ARG 152 HG2 -0.64 0.03 -0.15 -0.04 1.67 0.87 2r8aA1 ARG 152 HG3 -0.67 -0.01 -0.29 -0.04 1.67 0.66 2r8aA1 ARG 152 HD2 -0.06 -0.00 -0.05 -0.04 3.22 3.07 2r8aA1 ARG 152 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2r8aA1 ALA 153 H 0.15 0.58 0.31 -0.55 8.40 8.90 2r8aA1 ALA 153 HA -0.04 0.31 1.01 -0.75 4.34 4.87 2r8aA1 ALA 153 HB3 -0.20 -0.01 0.01 -0.04 1.41 1.17 2r8aA1 LYS 154 H -0.07 0.62 0.27 -0.55 8.42 8.68 2r8aA1 LYS 154 HA -0.11 0.10 0.86 -0.75 4.32 4.41 2r8aA1 LYS 154 HB2 -0.02 0.05 -0.09 -0.04 1.87 1.77 2r8aA1 LYS 154 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 2r8aA1 LYS 154 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.36 2r8aA1 LYS 154 HG3 0.01 -0.01 -0.32 -0.04 1.46 1.10 2r8aA1 LYS 154 HD2 0.01 0.02 -0.06 -0.04 1.69 1.61 2r8aA1 LYS 154 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 2r8aA1 LYS 154 HE2 0.09 -0.00 -0.06 -0.04 2.99 2.98 2r8aA1 LYS 154 HE3 0.15 -0.03 -0.10 -0.04 2.99 2.98 2r8aA1 ILE 155 H -0.17 0.62 0.24 -0.55 8.25 8.38 2r8aA1 ILE 155 HA -0.06 0.30 1.17 -0.75 4.18 4.84 2r8aA1 ILE 155 HB -0.15 -0.02 0.16 -0.04 1.89 1.84 2r8aA1 ILE 155 HG12 -0.08 0.11 0.12 -0.04 1.49 1.59 2r8aA1 ILE 155 HG13 -0.13 -0.12 -0.45 -0.04 1.21 0.47 2r8aA1 ILE 155 HG23 -0.10 0.00 -0.12 -0.04 0.93 0.67 2r8aA1 ILE 155 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.64 2r8aA1 GLU 156 H -0.02 0.41 0.26 -0.55 8.60 8.71 2r8aA1 GLU 156 HA -0.09 0.48 1.17 -0.75 4.29 5.09 2r8aA1 GLU 156 HB2 0.06 -0.10 0.17 -0.04 2.09 2.17 2r8aA1 GLU 156 HB3 -0.19 0.01 0.09 -0.04 1.99 1.86 2r8aA1 GLU 156 HG2 0.26 0.02 -0.10 -0.04 2.34 2.48 2r8aA1 GLU 156 HG3 0.12 -0.02 -0.06 -0.04 2.34 2.34 2r8aA1 ARG 157 H -0.48 0.39 0.40 -0.55 8.46 8.22 2r8aA1 ARG 157 HA -0.20 0.10 0.75 -0.75 4.34 4.23 2r8aA1 ARG 157 HB2 -0.16 -0.06 -0.06 -0.04 1.90 1.58 2r8aA1 ARG 157 HB3 -0.10 0.09 0.09 -0.04 1.80 1.84 2r8aA1 ARG 157 HG2 -0.10 0.02 -0.45 -0.04 1.67 1.09 2r8aA1 ARG 157 HG3 -0.08 0.01 -0.03 -0.04 1.67 1.53 2r8aA1 ARG 157 HD2 -0.07 0.46 -0.01 -0.04 3.22 3.55 2r8aA1 ARG 157 HD3 -0.06 0.07 0.21 -0.04 3.22 3.40 2r8aA1 PHE 158 H 0.11 0.64 0.11 -0.55 8.34 8.66 2r8aA1 PHE 158 HA 0.01 0.16 0.79 -0.75 4.62 4.83 2r8aA1 PHE 158 HB2 0.02 -0.06 -0.24 -0.04 3.15 2.82 2r8aA1 PHE 158 HB3 0.01 0.25 -0.12 -0.04 3.06 3.17 2r8aA1 PHE 158 HD2 0.01 0.12 -0.20 -0.04 7.28 7.16 2r8aA1 PHE 158 HE2 0.02 -0.00 -0.11 -0.04 7.38 7.24 2r8aA1 PHE 158 HZ 0.03 0.00 -0.10 -0.04 7.32 7.21 2r8aA1 ALA 159 H 0.16 0.56 0.17 -0.55 8.40 8.75 2r8aA1 ALA 159 HA 0.08 0.01 0.82 -0.75 4.34 4.50 2r8aA1 ALA 159 HB3 0.06 0.01 0.15 -0.04 1.41 1.59 2r8aA1 GLY 160 H 0.08 -0.00 -0.12 -0.55 8.43 7.84 2r8aA1 GLY 160 HA2 0.03 0.16 0.27 -0.51 4.01 3.97 2r8aA1 GLY 160 HA3 0.01 0.21 0.38 -0.51 4.01 4.09 2r8aA1 ASP 161 H 0.06 0.52 0.28 -0.55 8.40 8.71 2r8aA1 ASP 161 HA 0.02 0.18 0.58 -0.75 4.63 4.66 2r8aA1 ASP 161 HB2 0.01 -0.04 0.24 -0.04 2.71 2.87 2r8aA1 ASP 161 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 2r8aA1 LEU 162 H 0.07 0.46 -1.24 -0.55 8.37 7.11 2r8aA1 LEU 162 HA 0.02 0.08 0.46 -0.75 4.35 4.16 2r8aA1 LEU 162 HB2 0.07 0.05 -0.08 -0.04 1.64 1.64 2r8aA1 LEU 162 HB3 0.04 0.07 -0.10 -0.04 1.64 1.60 2r8aA1 LEU 162 HG 0.18 -0.09 -0.07 -0.04 1.64 1.62 2r8aA1 LEU 162 HD13 0.07 0.03 -0.01 -0.04 0.93 0.98 2r8aA1 LEU 162 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2r8aA1 GLY 163 H 0.03 0.35 -0.02 -0.55 8.43 8.24 2r8aA1 GLY 163 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 2r8aA1 GLY 163 HA3 0.01 0.38 0.20 -0.51 4.01 4.09 2r8aA1 GLN 164 H 0.00 0.10 -0.47 -0.55 8.47 7.56 2r8aA1 GLN 164 HA -0.01 0.08 0.42 -0.75 4.36 4.10 2r8aA1 GLN 164 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 2r8aA1 GLN 164 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 2r8aA1 GLN 164 HG2 -0.00 0.04 0.08 -0.04 2.40 2.47 2r8aA1 GLN 164 HG3 0.00 0.07 0.08 -0.04 2.39 2.50 2r8aA1 GLN 164 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 2r8aA1 GLN 164 HE22 -0.01 0.04 0.06 -0.04 7.69 7.73 2r8aA1 LEU 165 H -0.02 0.42 -0.18 -0.55 8.37 8.03 2r8aA1 LEU 165 HA -0.05 0.01 0.33 -0.75 4.35 3.89 2r8aA1 LEU 165 HB2 -0.06 0.12 0.20 -0.04 1.64 1.86 2r8aA1 LEU 165 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.51 2r8aA1 LEU 165 HG -0.05 0.44 0.25 -0.04 1.64 2.23 2r8aA1 LEU 165 HD13 -0.21 -0.06 -0.05 -0.04 0.93 0.57 2r8aA1 LEU 165 HD23 -0.12 -0.04 -0.06 -0.04 0.89 0.62 2r8aA1 VAL 166 H -0.02 0.66 -0.08 -0.55 8.24 8.25 2r8aA1 VAL 166 HA -0.02 -0.01 0.33 -0.75 4.13 3.68 2r8aA1 VAL 166 HB -0.01 0.12 0.11 -0.04 2.12 2.30 2r8aA1 VAL 166 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 2r8aA1 VAL 166 HG23 -0.01 0.08 0.00 -0.04 0.95 0.99 2r8aA1 ALA 167 H -0.01 0.59 -0.32 -0.55 8.40 8.11 2r8aA1 ALA 167 HA -0.01 -0.10 0.49 -0.75 4.34 3.97 2r8aA1 ALA 167 HB3 -0.01 -0.00 0.19 -0.04 1.41 1.55 2r8aA1 GLY 168 H -0.02 0.92 0.12 -0.55 8.43 8.90 2r8aA1 GLY 168 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.87 2r8aA1 GLY 168 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2r8aA1 GLN 169 H -0.02 0.60 -0.30 -0.55 8.47 8.20 2r8aA1 GLN 169 HA -0.02 0.00 0.37 -0.75 4.36 3.95 2r8aA1 GLN 169 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.13 2r8aA1 GLN 169 HB3 -0.02 0.28 0.23 -0.04 2.02 2.47 2r8aA1 GLN 169 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 2r8aA1 GLN 169 HG3 -0.01 -0.01 -0.19 -0.04 2.39 2.13 2r8aA1 GLN 169 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 2r8aA1 GLN 169 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.51 2r8aA1 ILE 170 H -0.01 0.56 0.06 -0.55 8.25 8.31 2r8aA1 ILE 170 HA -0.01 -0.06 0.32 -0.75 4.18 3.68 2r8aA1 ILE 170 HB -0.01 0.13 0.20 -0.04 1.89 2.17 2r8aA1 ILE 170 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.43 2r8aA1 ILE 170 HG13 -0.01 0.39 0.14 -0.04 1.21 1.70 2r8aA1 ILE 170 HG23 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2r8aA1 ILE 170 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 2r8aA1 MET 171 H -0.01 0.55 -0.40 -0.55 8.47 8.06 2r8aA1 MET 171 HA -0.01 -0.05 0.40 -0.75 4.52 4.11 2r8aA1 MET 171 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 2r8aA1 MET 171 HB3 -0.01 0.03 0.05 -0.04 2.03 2.06 2r8aA1 MET 171 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.57 2r8aA1 MET 171 HG3 -0.01 -0.04 0.12 -0.04 2.56 2.59 2r8aA1 MET 171 HE3 -0.00 0.02 0.01 -0.04 2.10 2.08 2r8aA1 GLN 172 H -0.01 0.92 -0.41 -0.55 8.47 8.43 2r8aA1 GLN 172 HA -0.01 0.08 0.85 -0.75 4.36 4.52 2r8aA1 GLN 172 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 2r8aA1 GLN 172 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2r8aA1 GLN 172 HG2 -0.01 -0.06 0.17 -0.04 2.40 2.46 2r8aA1 GLN 172 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.42 2r8aA1 GLN 172 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.90 2r8aA1 GLN 172 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.64 2r8aA1 SER 173 H -0.01 0.62 -0.03 -0.55 8.46 8.50 2r8aA1 SER 173 HA -0.01 0.18 0.89 -0.75 4.49 4.80 2r8aA1 SER 173 HB2 -0.01 0.00 0.01 -0.04 3.95 3.92 2r8aA1 SER 173 HB3 -0.01 0.20 0.17 -0.04 3.93 4.25 2r8aA1 PRO 174 HA -0.00 0.07 0.46 -0.51 4.44 4.45 2r8aA1 PRO 174 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 2r8aA1 PRO 174 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2r8aA1 PRO 174 HG2 -0.00 -0.06 0.13 -0.04 2.03 2.06 2r8aA1 PRO 174 HG3 -0.00 0.06 0.11 -0.04 2.03 2.15 2r8aA1 PRO 174 HD2 -0.00 0.11 0.27 -0.04 3.68 4.01 2r8aA1 PRO 174 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 2r8aA1 ALA 175 H -0.00 0.10 -0.17 -0.55 8.40 7.79 2r8aA1 ALA 175 HA -0.00 0.11 0.26 -0.75 4.34 3.95 2r8aA1 ALA 175 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 2r8aA1 GLY 176 H -0.00 0.34 -1.21 -0.55 8.43 7.01 2r8aA1 GLY 176 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.61 2r8aA1 GLY 176 HA3 -0.00 0.11 0.26 -0.51 4.01 3.87 2r8aA1 GLN 177 H -0.00 0.26 0.02 -0.55 8.47 8.20 2r8aA1 GLN 177 HA -0.00 -0.13 0.38 -0.75 4.36 3.86 2r8aA1 GLN 177 HB2 -0.00 0.12 0.20 -0.04 2.15 2.43 2r8aA1 GLN 177 HB3 -0.00 -0.07 0.07 -0.04 2.02 1.97 2r8aA1 GLN 177 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.39 2r8aA1 GLN 177 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 2r8aA1 GLN 177 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 2r8aA1 GLN 177 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 2r8aA1 THR 178 H -0.00 0.04 0.37 -0.55 8.28 8.13 2r8aA1 THR 178 HA -0.00 -0.24 0.43 -0.75 4.39 3.82 2r8aA1 THR 178 HB -0.00 0.08 0.20 -0.04 4.32 4.55 2r8aA1 THR 178 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 2r8aA1 GLN 179 H -0.00 0.06 0.18 -0.55 8.47 8.16 2r8aA1 GLN 179 HA -0.00 0.01 0.42 -0.75 4.36 4.03 2r8aA1 GLN 179 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 2r8aA1 GLN 179 HB3 -0.00 0.58 0.27 -0.04 2.02 2.83 2r8aA1 GLN 179 HG2 -0.00 0.05 0.10 -0.04 2.40 2.51 2r8aA1 GLN 179 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.38 2r8aA1 GLN 179 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 2r8aA1 GLN 179 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 2r8aA1 GLN 180 H -0.00 0.10 0.14 -0.55 8.47 8.16 2r8aA1 GLN 180 HA 0.00 -0.05 0.28 -0.75 4.36 3.84 2r8aA1 GLN 180 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 2r8aA1 GLN 180 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2r8aA1 GLN 180 HG2 0.00 -0.14 -0.47 -0.04 2.40 1.75 2r8aA1 GLN 180 HG3 -0.00 0.32 -0.23 -0.04 2.39 2.44 2r8aA1 GLN 180 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 2r8aA1 GLN 180 HE22 0.00 0.07 -0.05 -0.04 7.69 7.67 2r8aA1 GLY 181 H -0.00 -0.24 -1.79 -0.55 8.43 5.85 2r8aA1 GLY 181 HA2 -0.00 0.05 0.57 -0.51 4.01 4.12 2r8aA1 GLY 181 HA3 -0.00 0.61 0.18 -0.51 4.01 4.28 2r8aA1 GLN 182 H -0.00 -0.12 0.00 -0.55 8.47 7.81 2r8aA1 GLN 182 HA -0.00 0.20 0.63 -0.75 4.36 4.44 2r8aA1 GLN 182 HB2 -0.00 -0.18 0.20 -0.04 2.15 2.13 2r8aA1 GLN 182 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.96 2r8aA1 GLN 182 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.40 2r8aA1 GLN 182 HG3 -0.00 0.94 0.26 -0.04 2.39 3.54 2r8aA1 GLN 182 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 2r8aA1 GLN 182 HE22 -0.00 0.09 -0.14 -0.04 7.69 7.60 2r8aA1 ALA 183 H -0.00 -0.03 -0.20 -0.55 8.40 7.63 2r8aA1 ALA 183 HA -0.00 0.08 0.28 -0.75 4.34 3.95 2r8aA1 ALA 183 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2r8aA1 LEU 184 H -0.00 0.09 -1.22 -0.55 8.37 6.70 2r8aA1 LEU 184 HA 0.00 0.04 0.30 -0.75 4.35 3.94 2r8aA1 LEU 184 HB2 -0.00 0.24 0.06 -0.04 1.64 1.89 2r8aA1 LEU 184 HB3 -0.00 0.11 0.11 -0.04 1.64 1.82 2r8aA1 LEU 184 HG -0.00 -0.05 -0.14 -0.04 1.64 1.41 2r8aA1 LEU 184 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2r8aA1 LEU 184 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2r8aA1 ALA 185 H -0.00 0.35 0.01 -0.55 8.40 8.21 2r8aA1 ALA 185 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 2r8aA1 ALA 185 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2r8aA1 ALA 186 H -0.00 0.56 -0.44 -0.55 8.40 7.97 2r8aA1 ALA 186 HA -0.00 -0.01 0.30 -0.75 4.34 3.87 2r8aA1 ALA 186 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2r8aA1 THR 187 H 0.00 0.66 -0.01 -0.55 8.28 8.38 2r8aA1 THR 187 HA 0.00 -0.02 0.35 -0.75 4.39 3.97 2r8aA1 THR 187 HB 0.00 0.01 0.08 -0.04 4.32 4.38 2r8aA1 THR 187 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.14 2r8aA1 ALA 188 H 0.00 0.63 -0.19 -0.55 8.40 8.30 2r8aA1 ALA 188 HA 0.01 0.00 0.44 -0.75 4.34 4.03 2r8aA1 ALA 188 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2r8aA1 ASN 189 H -0.00 0.88 0.07 -0.55 8.53 8.93 2r8aA1 ASN 189 HA 0.00 -0.15 0.02 -0.75 4.76 3.88 2r8aA1 ASN 189 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 2r8aA1 ASN 189 HB3 -0.00 0.07 0.06 -0.04 2.79 2.88 2r8aA1 ASN 189 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 2r8aA1 ASN 189 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.63 2r8aA1 GLY 190 H 0.00 0.51 -0.57 -0.55 8.43 7.82 2r8aA1 GLY 190 HA2 0.00 -0.01 0.52 -0.51 4.01 4.01 2r8aA1 GLY 190 HA3 0.00 -0.05 0.32 -0.51 4.01 3.77 2r8aA1 ILE 191 H 0.01 0.27 -0.84 -0.55 8.25 7.14 2r8aA1 ILE 191 HA 0.02 0.05 0.93 -0.75 4.18 4.42 2r8aA1 ILE 191 HB 0.02 -0.02 0.21 -0.04 1.89 2.06 2r8aA1 ILE 191 HG12 0.01 0.33 0.05 -0.04 1.49 1.84 2r8aA1 ILE 191 HG13 0.01 -0.16 0.09 -0.04 1.21 1.12 2r8aA1 ILE 191 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 2r8aA1 ILE 191 HD13 0.01 -0.01 0.03 -0.04 0.88 0.88 2r8aA1 ASP 192 H 0.02 0.10 0.13 -0.55 8.40 8.10 2r8aA1 ASP 192 HA 0.01 0.08 0.49 -0.75 4.63 4.46 2r8aA1 ASP 192 HB2 0.03 0.03 0.08 -0.04 2.71 2.80 2r8aA1 ASP 192 HB3 0.02 -0.12 -0.12 -0.04 2.70 2.45 2r8aA1 SER 193 H 0.01 0.07 0.18 -0.55 8.46 8.17 2r8aA1 SER 193 HA 0.04 0.47 0.51 -0.75 4.49 4.76 2r8aA1 SER 193 HB2 -0.02 -0.20 0.22 -0.04 3.95 3.91 2r8aA1 SER 193 HB3 -0.02 0.11 -0.01 -0.04 3.93 3.96 2r8aA1 ASN 194 H -0.02 -0.01 -0.06 -0.55 8.53 7.90 2r8aA1 ASN 194 HA -0.10 0.17 0.22 -0.75 4.76 4.30 2r8aA1 ASN 194 HB2 0.01 -0.00 0.12 -0.04 2.88 2.96 2r8aA1 ASN 194 HB3 -0.11 -0.06 -0.01 -0.04 2.79 2.57 2r8aA1 ASN 194 HD21 0.01 0.00 -0.08 -0.04 7.03 6.93 2r8aA1 ASN 194 HD22 0.03 0.01 -0.08 -0.04 7.74 7.66 2r8aA1 THR 195 H 0.11 0.46 -1.20 -0.55 8.28 7.10 2r8aA1 THR 195 HA 0.09 -0.03 0.50 -0.75 4.39 4.20 2r8aA1 THR 195 HB 0.07 0.02 0.23 -0.04 4.32 4.60 2r8aA1 THR 195 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 2r8aA1 LYS 196 H 0.13 0.15 0.28 -0.55 8.42 8.42 2r8aA1 LYS 196 HA -0.16 0.10 0.52 -0.75 4.32 4.03 2r8aA1 LYS 196 HB2 0.05 0.02 0.21 -0.04 1.87 2.11 2r8aA1 LYS 196 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 2r8aA1 LYS 196 HG2 -0.40 0.09 0.16 -0.04 1.46 1.26 2r8aA1 LYS 196 HG3 -0.28 -0.02 0.06 -0.04 1.46 1.18 2r8aA1 LYS 196 HD2 -0.07 -0.05 -0.10 -0.04 1.69 1.43 2r8aA1 LYS 196 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.53 2r8aA1 LYS 196 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.89 2r8aA1 LYS 196 HE3 -0.05 0.00 0.04 -0.04 2.99 2.94 2r8aA1 THR 197 H -0.21 0.80 0.38 -0.55 8.28 8.70 2r8aA1 THR 197 HA -0.03 0.18 0.90 -0.75 4.39 4.68 2r8aA1 THR 197 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 2r8aA1 THR 197 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 2r8aA1 ALA 198 H -0.16 0.14 0.01 -0.55 8.40 7.86 2r8aA1 ALA 198 HA -0.05 0.01 0.41 -0.75 4.34 3.97 2r8aA1 ALA 198 HB3 -0.09 0.07 0.00 -0.04 1.41 1.35 2r8aA1 HIS 199 H 0.01 0.20 0.05 -0.55 8.41 8.12 2r8aA1 HIS 199 HA -0.10 0.34 0.96 -0.75 4.63 5.08 2r8aA1 HIS 199 HB2 -0.08 -0.02 -0.04 -0.04 3.26 3.08 2r8aA1 HIS 199 HB3 -0.05 -0.01 0.17 -0.04 3.20 3.26 2r8aA1 HIS 199 HD2 -0.05 0.01 -0.03 -0.04 6.97 6.85 2r8aA1 HIS 199 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 2r8aA1 LEU 200 H -0.24 0.57 0.17 -0.55 8.37 8.31 2r8aA1 LEU 200 HA -0.20 0.16 0.93 -0.75 4.35 4.48 2r8aA1 LEU 200 HB2 -0.17 0.03 0.12 -0.04 1.64 1.59 2r8aA1 LEU 200 HB3 -0.18 0.01 -0.02 -0.04 1.64 1.41 2r8aA1 LEU 200 HG -0.08 0.03 0.01 -0.04 1.64 1.55 2r8aA1 LEU 200 HD13 -0.07 0.10 -0.32 -0.04 0.93 0.60 2r8aA1 LEU 200 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.73 2r8aA1 ASN 201 H -0.20 0.30 0.11 -0.55 8.53 8.19 2r8aA1 ASN 201 HA -0.14 0.24 0.68 -0.75 4.76 4.79 2r8aA1 ASN 201 HB2 -0.06 0.12 0.17 -0.04 2.88 3.06 2r8aA1 ASN 201 HB3 -0.26 -0.09 -0.07 -0.04 2.79 2.33 2r8aA1 ASN 201 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 2r8aA1 ASN 201 HD22 0.02 0.03 -0.08 -0.04 7.74 7.68 2r8aA1 GLY 202 H 0.05 0.41 0.29 -0.55 8.43 8.63 2r8aA1 GLY 202 HA2 0.07 0.12 0.72 -0.51 4.01 4.41 2r8aA1 GLY 202 HA3 0.20 0.03 0.34 -0.51 4.01 4.07 2r8aA1 ASN 203 H 0.04 0.23 0.26 -0.55 8.53 8.51 2r8aA1 ASN 203 HA -0.21 0.41 1.23 -0.75 4.76 5.43 2r8aA1 ASN 203 HB2 0.08 -0.04 0.15 -0.04 2.88 3.02 2r8aA1 ASN 203 HB3 -0.02 0.02 0.06 -0.04 2.79 2.81 2r8aA1 ASN 203 HD21 0.06 -0.00 -0.06 -0.04 7.03 6.98 2r8aA1 ASN 203 HD22 0.10 -0.01 -0.01 -0.04 7.74 7.79 2r8aA1 GLN 204 H -0.45 0.65 0.41 -0.55 8.47 8.53 2r8aA1 GLN 204 HA -0.00 0.07 0.64 -0.75 4.36 4.32 2r8aA1 GLN 204 HB2 -0.39 0.06 -0.20 -0.04 2.15 1.59 2r8aA1 GLN 204 HB3 -0.78 -0.07 -0.17 -0.04 2.02 0.96 2r8aA1 GLN 204 HG2 -0.20 0.45 0.12 -0.04 2.40 2.73 2r8aA1 GLN 204 HG3 -0.09 0.08 0.10 -0.04 2.39 2.43 2r8aA1 GLN 204 HE21 0.06 -0.11 0.14 -0.04 6.97 7.02 2r8aA1 GLN 204 HE22 -0.01 0.33 0.20 -0.04 7.69 8.18 2r8aA1 TRP 205 H 0.23 0.15 0.24 -0.55 7.97 8.05 2r8aA1 TRP 205 HA -0.09 0.39 1.28 -0.75 4.62 5.44 2r8aA1 TRP 205 HB2 0.07 -0.04 0.16 -0.04 3.23 3.38 2r8aA1 TRP 205 HB3 -0.33 0.05 0.04 -0.04 3.23 2.95 2r8aA1 TRP 205 HD1 0.09 -0.02 -0.05 -0.04 7.22 7.20 2r8aA1 TRP 205 HE1 -0.20 -0.01 -0.06 -0.04 10.20 9.89 2r8aA1 TRP 205 HE3 -0.31 0.03 -0.07 -0.04 7.59 7.20 2r8aA1 TRP 205 HZ2 -0.43 -0.01 -0.04 -0.04 7.44 6.92 2r8aA1 TRP 205 HZ3 -0.08 0.01 -0.24 -0.04 7.13 6.78 2r8aA1 TRP 205 HH2 -0.08 0.00 -0.06 -0.04 7.19 7.01 2r8aA1 GLY 206 H -0.17 0.63 0.50 -0.55 8.43 8.85 2r8aA1 GLY 206 HA2 -0.03 0.27 1.02 -0.51 4.01 4.76 2r8aA1 GLY 206 HA3 -0.16 0.02 0.26 -0.51 4.01 3.62 2r8aA1 PHE 207 H 0.10 0.28 0.23 -0.55 8.34 8.40 2r8aA1 PHE 207 HA -0.12 0.39 1.07 -0.75 4.62 5.21 2r8aA1 PHE 207 HB2 0.07 -0.03 0.17 -0.04 3.15 3.31 2r8aA1 PHE 207 HB3 0.05 0.02 0.11 -0.04 3.06 3.19 2r8aA1 PHE 207 HD2 0.08 0.05 0.01 -0.04 7.28 7.38 2r8aA1 PHE 207 HE2 0.16 -0.00 -0.04 -0.04 7.38 7.45 2r8aA1 PHE 207 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.18 2r8aA1 GLY 208 H -0.16 0.42 0.34 -0.55 8.43 8.49 2r8aA1 GLY 208 HA2 0.09 0.19 0.77 -0.51 4.01 4.55 2r8aA1 GLY 208 HA3 -0.10 0.09 0.24 -0.51 4.01 3.72 2r8aA1 TRP 209 H -0.26 0.26 0.24 -0.55 7.97 7.67 2r8aA1 TRP 209 HA 0.02 0.25 1.15 -0.75 4.62 5.29 2r8aA1 TRP 209 HB2 0.11 0.11 0.18 -0.04 3.23 3.59 2r8aA1 TRP 209 HB3 0.12 -0.04 -0.03 -0.04 3.23 3.24 2r8aA1 TRP 209 HD1 0.06 0.01 0.05 -0.04 7.22 7.30 2r8aA1 TRP 209 HE1 0.09 -0.00 0.06 -0.04 10.20 10.31 2r8aA1 TRP 209 HE3 0.10 0.16 -0.27 -0.04 7.59 7.54 2r8aA1 TRP 209 HZ2 0.11 -0.01 0.00 -0.04 7.44 7.51 2r8aA1 TRP 209 HZ3 0.14 -0.01 -0.11 -0.04 7.13 7.11 2r8aA1 TRP 209 HH2 0.04 -0.01 -0.04 -0.04 7.19 7.14 2r8aA1 ASN 210 H 0.14 0.50 0.32 -0.55 8.53 8.94 2r8aA1 ASN 210 HA -0.56 0.16 1.16 -0.75 4.76 4.77 2r8aA1 ASN 210 HB2 -0.25 0.15 0.26 -0.04 2.88 2.99 2r8aA1 ASN 210 HB3 -0.22 -0.08 -0.05 -0.04 2.79 2.41 2r8aA1 ASN 210 HD21 0.05 0.00 -0.17 -0.04 7.03 6.87 2r8aA1 ASN 210 HD22 0.02 -0.04 -0.13 -0.04 7.74 7.56 2r8aA1 ALA 211 H -0.06 0.72 0.49 -0.55 8.40 9.01 2r8aA1 ALA 211 HA 0.22 0.12 0.81 -0.75 4.34 4.73 2r8aA1 ALA 211 HB3 0.44 -0.00 0.13 -0.04 1.41 1.94 2r8aA1 GLY 212 H 0.21 0.52 0.44 -0.55 8.43 9.05 2r8aA1 GLY 212 HA2 0.13 0.22 0.80 -0.51 4.01 4.65 2r8aA1 GLY 212 HA3 0.09 -0.07 0.36 -0.51 4.01 3.88 2r8aA1 ILE 213 H 0.09 0.40 0.30 -0.55 8.25 8.49 2r8aA1 ILE 213 HA -0.05 0.23 1.15 -0.75 4.18 4.75 2r8aA1 ILE 213 HB 0.13 0.01 0.26 -0.04 1.89 2.26 2r8aA1 ILE 213 HG12 0.41 0.03 0.09 -0.04 1.49 1.98 2r8aA1 ILE 213 HG13 0.26 -0.06 -0.35 -0.04 1.21 1.02 2r8aA1 ILE 213 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 2r8aA1 ILE 213 HD13 0.32 -0.00 0.00 -0.04 0.88 1.16 2r8aA1 LEU 214 H -0.22 0.70 0.27 -0.55 8.37 8.57 2r8aA1 LEU 214 HA -0.11 0.30 1.28 -0.75 4.35 5.07 2r8aA1 LEU 214 HB2 -0.08 -0.11 -0.31 -0.04 1.64 1.11 2r8aA1 LEU 214 HB3 -0.12 -0.02 -0.05 -0.04 1.64 1.41 2r8aA1 LEU 214 HG -0.15 0.02 -0.61 -0.04 1.64 0.86 2r8aA1 LEU 214 HD13 -0.12 0.05 -0.09 -0.04 0.93 0.73 2r8aA1 LEU 214 HD23 -0.12 -0.00 -0.34 -0.04 0.89 0.39 2r8aA1 TYR 215 H -0.15 0.60 0.31 -0.55 8.29 8.50 2r8aA1 TYR 215 HA -0.71 0.19 0.80 -0.75 4.56 4.08 2r8aA1 TYR 215 HB2 -1.38 -0.04 -0.03 -0.04 3.06 1.57 2r8aA1 TYR 215 HB3 -0.47 0.01 0.16 -0.04 2.98 2.63 2r8aA1 TYR 215 HD2 -0.81 -0.02 -0.11 -0.04 7.15 6.17 2r8aA1 TYR 215 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.69 2r8aA1 GLU 216 H -0.33 0.54 0.25 -0.55 8.60 8.51 2r8aA1 GLU 216 HA -0.37 0.13 1.35 -0.75 4.29 4.65 2r8aA1 GLU 216 HB2 -0.17 -0.13 -0.05 -0.04 2.09 1.70 2r8aA1 GLU 216 HB3 -0.18 0.00 -0.05 -0.04 1.99 1.72 2r8aA1 GLU 216 HG2 -0.17 0.07 0.01 -0.04 2.34 2.22 2r8aA1 GLU 216 HG3 -0.12 0.12 0.24 -0.04 2.34 2.53 2r8aA1 LEU 217 H -0.30 0.85 0.50 -0.55 8.37 8.87 2r8aA1 LEU 217 HA -0.26 0.05 0.59 -0.75 4.35 3.97 2r8aA1 LEU 217 HB2 -0.09 0.01 0.07 -0.04 1.64 1.58 2r8aA1 LEU 217 HB3 -0.08 -0.05 0.14 -0.04 1.64 1.61 2r8aA1 LEU 217 HG -0.14 0.07 -0.03 -0.04 1.64 1.50 2r8aA1 LEU 217 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 2r8aA1 LEU 217 HD23 -0.37 -0.02 -0.11 -0.04 0.89 0.36 2r8aA1 ASP 218 H -0.14 0.30 -0.08 -0.55 8.40 7.93 2r8aA1 ASP 218 HA -0.06 0.11 0.24 -0.75 4.63 4.16 2r8aA1 ASP 218 HB2 -0.04 -0.08 0.16 -0.04 2.71 2.71 2r8aA1 ASP 218 HB3 -0.04 0.27 0.50 -0.04 2.70 3.39 2r8aA1 LYS 219 H -0.05 0.19 0.11 -0.55 8.42 8.12 2r8aA1 LYS 219 HA -0.07 0.13 0.27 -0.75 4.32 3.89 2r8aA1 LYS 219 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 2r8aA1 LYS 219 HB3 -0.06 0.05 0.11 -0.04 1.79 1.85 2r8aA1 LYS 219 HG2 -0.06 0.00 0.04 -0.04 1.46 1.40 2r8aA1 LYS 219 HG3 -0.08 0.07 0.05 -0.04 1.46 1.46 2r8aA1 LYS 219 HD2 -0.05 -0.11 0.10 -0.04 1.69 1.59 2r8aA1 LYS 219 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 2r8aA1 LYS 219 HE2 -0.08 -0.09 -0.18 -0.04 2.99 2.60 2r8aA1 LYS 219 HE3 -0.05 0.08 -0.01 -0.04 2.99 2.96 2r8aA1 ASN 220 H -0.05 -0.09 -1.19 -0.55 8.53 6.65 2r8aA1 ASN 220 HA -0.02 0.27 1.03 -0.75 4.76 5.29 2r8aA1 ASN 220 HB2 -0.04 -0.06 -0.09 -0.04 2.88 2.65 2r8aA1 ASN 220 HB3 -0.06 -0.03 -0.04 -0.04 2.79 2.62 2r8aA1 ASN 220 HD21 -0.03 0.00 -0.08 -0.04 7.03 6.87 2r8aA1 ASN 220 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.54 2r8aA1 ASN 221 H -0.08 0.55 0.13 -0.55 8.53 8.58 2r8aA1 ASN 221 HA -0.14 0.35 0.98 -0.75 4.76 5.19 2r8aA1 ASN 221 HB2 -0.05 -0.08 0.03 -0.04 2.88 2.74 2r8aA1 ASN 221 HB3 -0.02 0.03 0.04 -0.04 2.79 2.80 2r8aA1 ASN 221 HD21 -0.04 0.05 -0.23 -0.04 7.03 6.77 2r8aA1 ASN 221 HD22 -0.04 -0.05 -0.25 -0.04 7.74 7.35 2r8aA1 ARG 222 H -0.22 0.50 0.38 -0.55 8.46 8.56 2r8aA1 ARG 222 HA -0.22 0.05 1.03 -0.75 4.34 4.45 2r8aA1 ARG 222 HB2 -0.19 0.14 -0.00 -0.04 1.90 1.81 2r8aA1 ARG 222 HB3 -0.19 -0.07 -0.01 -0.04 1.80 1.49 2r8aA1 ARG 222 HG2 -0.04 -0.11 -0.07 -0.04 1.67 1.40 2r8aA1 ARG 222 HG3 -0.13 0.01 -0.05 -0.04 1.67 1.46 2r8aA1 ARG 222 HD2 -0.15 0.01 -0.20 -0.04 3.22 2.83 2r8aA1 ARG 222 HD3 -0.13 -0.03 -0.20 -0.04 3.22 2.82 2r8aA1 TYR 223 H -0.08 0.78 0.49 -0.55 8.29 8.93 2r8aA1 TYR 223 HA -0.05 0.30 1.19 -0.75 4.56 5.24 2r8aA1 TYR 223 HB2 -0.00 -0.04 0.11 -0.04 3.06 3.09 2r8aA1 TYR 223 HB3 0.01 -0.01 0.16 -0.04 2.98 3.10 2r8aA1 TYR 223 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 2r8aA1 TYR 223 HE2 0.12 -0.03 -0.10 -0.04 6.85 6.81 2r8aA1 ALA 224 H 0.13 0.30 0.43 -0.55 8.40 8.71 2r8aA1 ALA 224 HA 0.02 0.20 0.98 -0.75 4.34 4.79 2r8aA1 ALA 224 HB3 -0.01 -0.05 0.01 -0.04 1.41 1.32 2r8aA1 LEU 225 H 0.08 0.37 0.33 -0.55 8.37 8.60 2r8aA1 LEU 225 HA 0.16 0.33 1.04 -0.75 4.35 5.13 2r8aA1 LEU 225 HB2 0.14 0.02 0.09 -0.04 1.64 1.85 2r8aA1 LEU 225 HB3 0.16 -0.07 0.19 -0.04 1.64 1.88 2r8aA1 LEU 225 HG 0.29 -0.01 -0.25 -0.04 1.64 1.62 2r8aA1 LEU 225 HD13 0.37 0.04 0.10 -0.04 0.93 1.39 2r8aA1 LEU 225 HD23 0.22 -0.02 -0.00 -0.04 0.89 1.05 2r8aA1 THR 226 H 0.16 0.59 0.40 -0.55 8.28 8.88 2r8aA1 THR 226 HA 0.11 0.11 1.12 -0.75 4.39 4.97 2r8aA1 THR 226 HB 0.00 0.17 0.20 -0.04 4.32 4.66 2r8aA1 THR 226 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 2r8aA1 TYR 227 H 0.00 0.64 0.36 -0.55 8.29 8.75 2r8aA1 TYR 227 HA -0.49 0.25 0.99 -0.75 4.56 4.55 2r8aA1 TYR 227 HB2 -0.38 0.02 -0.05 -0.04 3.06 2.61 2r8aA1 TYR 227 HB3 -0.23 -0.10 0.07 -0.04 2.98 2.68 2r8aA1 TYR 227 HD2 -1.61 -0.01 0.02 -0.04 7.15 5.51 2r8aA1 TYR 227 HE2 -1.13 -0.03 -0.03 -0.04 6.85 5.62 2r8aA1 ARG 228 H -1.03 0.79 0.34 -0.55 8.46 8.00 2r8aA1 ARG 228 HA -0.70 0.08 1.01 -0.75 4.34 3.98 2r8aA1 ARG 228 HB2 -0.35 -0.01 -0.11 -0.04 1.90 1.40 2r8aA1 ARG 228 HB3 -0.46 -0.09 0.14 -0.04 1.80 1.35 2r8aA1 ARG 228 HG2 -0.34 0.16 -0.17 -0.04 1.67 1.28 2r8aA1 ARG 228 HG3 -0.35 -0.04 -0.03 -0.04 1.67 1.21 2r8aA1 ARG 228 HD2 -0.18 -0.02 -0.14 -0.04 3.22 2.85 2r8aA1 ARG 228 HD3 -0.14 -0.01 -0.15 -0.04 3.22 2.88 2r8aA1 SER 229 H -0.95 0.31 0.22 -0.55 8.46 7.50 2r8aA1 SER 229 HA -0.83 0.01 0.66 -0.75 4.49 3.58 2r8aA1 SER 229 HB2 -1.19 -0.04 0.23 -0.04 3.95 2.90 2r8aA1 SER 229 HB3 -1.12 0.26 0.40 -0.04 3.93 3.43 2r8aA1 GLU 230 H -0.22 0.02 0.21 -0.55 8.60 8.07 2r8aA1 GLU 230 HA -0.26 0.24 0.16 -0.75 4.29 3.68 2r8aA1 GLU 230 HB2 -0.12 -0.07 0.14 -0.04 2.09 2.01 2r8aA1 GLU 230 HB3 -0.06 -0.06 0.10 -0.04 1.99 1.93 2r8aA1 GLU 230 HG2 -0.09 -0.03 -0.21 -0.04 2.34 1.97 2r8aA1 GLU 230 HG3 -0.13 0.11 -0.04 -0.04 2.34 2.24 2r8aA1 VAL 231 H -0.20 0.57 0.12 -0.55 8.24 8.18 2r8aA1 VAL 231 HA -0.06 0.23 0.87 -0.75 4.13 4.41 2r8aA1 VAL 231 HB -0.21 -0.06 0.04 -0.04 2.12 1.85 2r8aA1 VAL 231 HG13 -0.11 0.01 -0.32 -0.04 0.97 0.50 2r8aA1 VAL 231 HG23 -0.18 0.05 -0.39 -0.04 0.95 0.39 2r8aA1 LYS 232 H 0.00 0.19 0.11 -0.55 8.42 8.17 2r8aA1 LYS 232 HA -0.02 0.16 0.72 -0.75 4.32 4.42 2r8aA1 LYS 232 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2r8aA1 LYS 232 HB3 0.03 0.02 -0.11 -0.04 1.79 1.69 2r8aA1 LYS 232 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 2r8aA1 LYS 232 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 2r8aA1 LYS 232 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 2r8aA1 LYS 232 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 2r8aA1 LYS 232 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 2r8aA1 LYS 232 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 2r8aA1 ILE 233 H 0.01 0.92 0.30 -0.55 8.25 8.93 2r8aA1 ILE 233 HA -0.05 0.19 0.86 -0.75 4.18 4.43 2r8aA1 ILE 233 HB 0.01 0.00 0.10 -0.04 1.89 1.96 2r8aA1 ILE 233 HG12 -0.12 0.02 -0.30 -0.04 1.49 1.05 2r8aA1 ILE 233 HG13 -0.10 0.07 -0.35 -0.04 1.21 0.79 2r8aA1 ILE 233 HG23 -0.44 -0.00 -0.34 -0.04 0.93 0.10 2r8aA1 ILE 233 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 2r8aA1 ASP 234 H -0.03 0.23 0.08 -0.55 8.40 8.13 2r8aA1 ASP 234 HA 0.14 0.15 0.93 -0.75 4.63 5.10 2r8aA1 ASP 234 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 2r8aA1 ASP 234 HB3 0.07 0.07 -0.11 -0.04 2.70 2.69 2r8aA1 PHE 235 H 0.41 0.97 0.06 -0.55 8.34 9.23 2r8aA1 PHE 235 HA 0.01 0.14 0.64 -0.75 4.62 4.65 2r8aA1 PHE 235 HB2 -0.02 0.18 0.23 -0.04 3.15 3.51 2r8aA1 PHE 235 HB3 -0.03 -0.08 0.06 -0.04 3.06 2.97 2r8aA1 PHE 235 HD2 -0.04 0.06 -0.13 -0.04 7.28 7.13 2r8aA1 PHE 235 HE2 -0.09 -0.00 -0.13 -0.04 7.38 7.12 2r8aA1 PHE 235 HZ -0.11 -0.02 -0.21 -0.04 7.32 6.94 2r8aA1 LEU 267 HA 0.01 -0.03 0.25 -0.75 4.35 3.83 2r8aA1 LEU 267 HB2 -0.07 0.01 0.06 -0.04 1.64 1.60 2r8aA1 LEU 267 HB3 -0.14 -0.08 0.05 -0.04 1.64 1.43 2r8aA1 LEU 267 HG -0.06 0.01 -0.04 -0.04 1.64 1.50 2r8aA1 LEU 267 HD13 -0.16 0.01 -0.06 -0.04 0.93 0.67 2r8aA1 LEU 267 HD23 -0.23 0.00 -0.45 -0.04 0.89 0.17 2r8aA1 THR 268 H 0.04 0.15 0.06 -0.55 8.28 7.98 2r8aA1 THR 268 HA 0.19 0.24 1.11 -0.75 4.39 5.17 2r8aA1 THR 268 HB 0.05 -0.03 0.09 -0.04 4.32 4.40 2r8aA1 THR 268 HG23 0.06 -0.01 -0.35 -0.04 1.22 0.88 2r8aA1 LEU 269 H 0.25 0.69 0.28 -0.55 8.37 9.04 2r8aA1 LEU 269 HA 0.05 0.12 0.79 -0.75 4.35 4.55 2r8aA1 LEU 269 HB2 0.06 -0.01 -0.06 -0.04 1.64 1.59 2r8aA1 LEU 269 HB3 0.35 0.02 0.07 -0.04 1.64 2.04 2r8aA1 LEU 269 HG 0.01 -0.04 -0.45 -0.04 1.64 1.12 2r8aA1 LEU 269 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 2r8aA1 LEU 269 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 2r8aA1 ASN 270 H 0.03 0.22 0.11 -0.55 8.53 8.34 2r8aA1 ASN 270 HA -0.05 0.26 1.09 -0.75 4.76 5.30 2r8aA1 ASN 270 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 2r8aA1 ASN 270 HB3 -0.04 0.04 -0.20 -0.04 2.79 2.54 2r8aA1 ASN 270 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 2r8aA1 ASN 270 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 2r8aA1 LEU 271 H -0.20 0.68 0.24 -0.55 8.37 8.54 2r8aA1 LEU 271 HA -0.54 0.11 0.58 -0.75 4.35 3.75 2r8aA1 LEU 271 HB2 -0.39 -0.04 0.12 -0.04 1.64 1.28 2r8aA1 LEU 271 HB3 -0.88 0.07 -0.05 -0.04 1.64 0.75 2r8aA1 LEU 271 HG -0.30 0.02 -0.12 -0.04 1.64 1.19 2r8aA1 LEU 271 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.36 2r8aA1 LEU 271 HD23 -0.90 0.01 -0.14 -0.04 0.89 -0.18 2r8aA1 PRO 272 HA -0.37 0.01 0.41 -0.51 4.44 3.98 2r8aA1 PRO 272 HB2 -0.93 0.11 -0.17 -0.04 2.28 1.25 2r8aA1 PRO 272 HB3 -1.06 -0.03 -0.10 -0.04 2.02 0.79 2r8aA1 PRO 272 HG2 -2.20 0.03 -0.04 -0.04 2.03 -0.23 2r8aA1 PRO 272 HG3 -2.85 0.06 0.03 -0.04 2.03 -0.77 2r8aA1 PRO 272 HD2 -0.78 0.10 0.03 -0.04 3.68 2.99 2r8aA1 PRO 272 HD3 -0.87 0.13 0.22 -0.04 3.65 3.09 2r8aA1 GLU 273 H -0.25 0.11 0.19 -0.55 8.60 8.10 2r8aA1 GLU 273 HA -0.42 0.22 0.32 -0.75 4.29 3.66 2r8aA1 GLU 273 HB2 -0.35 0.12 0.20 -0.04 2.09 2.02 2r8aA1 GLU 273 HB3 -0.21 -0.18 0.19 -0.04 1.99 1.75 2r8aA1 GLU 273 HG2 -0.04 -0.00 0.16 -0.04 2.34 2.43 2r8aA1 GLU 273 HG3 -0.04 -0.07 0.12 -0.04 2.34 2.31 2r8aA1 MET 274 H -0.62 0.74 0.42 -0.55 8.47 8.46 2r8aA1 MET 274 HA -0.10 0.29 1.09 -0.75 4.52 5.05 2r8aA1 MET 274 HB2 -0.23 0.07 -0.26 -0.04 2.15 1.69 2r8aA1 MET 274 HB3 -0.26 -0.11 -0.03 -0.04 2.03 1.59 2r8aA1 MET 274 HG2 -0.03 0.01 -0.07 -0.04 2.63 2.50 2r8aA1 MET 274 HG3 -0.07 0.09 0.00 -0.04 2.56 2.54 2r8aA1 MET 274 HE3 -0.15 0.01 -0.17 -0.04 2.10 1.74 2r8aA1 TRP 275 H 0.22 0.62 0.45 -0.55 7.97 8.72 2r8aA1 TRP 275 HA 0.12 0.25 0.96 -0.75 4.62 5.19 2r8aA1 TRP 275 HB2 0.25 0.01 0.06 -0.04 3.23 3.51 2r8aA1 TRP 275 HB3 0.16 -0.05 0.05 -0.04 3.23 3.35 2r8aA1 TRP 275 HD1 0.13 0.07 0.18 -0.04 7.22 7.56 2r8aA1 TRP 275 HE1 0.06 -0.03 -0.01 -0.04 10.20 10.18 2r8aA1 TRP 275 HE3 0.29 -0.01 -0.14 -0.04 7.59 7.70 2r8aA1 TRP 275 HZ2 -0.15 -0.02 -0.01 -0.04 7.44 7.22 2r8aA1 TRP 275 HZ3 0.16 -0.01 -0.05 -0.04 7.13 7.20 2r8aA1 TRP 275 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 2r8aA1 GLU 276 H 0.34 0.48 0.35 -0.55 8.60 9.23 2r8aA1 GLU 276 HA 0.18 0.23 0.82 -0.75 4.29 4.76 2r8aA1 GLU 276 HB2 0.07 0.09 -0.21 -0.04 2.09 2.00 2r8aA1 GLU 276 HB3 0.06 -0.05 -0.07 -0.04 1.99 1.89 2r8aA1 GLU 276 HG2 0.06 -0.06 -0.28 -0.04 2.34 2.03 2r8aA1 GLU 276 HG3 0.07 0.09 -0.08 -0.04 2.34 2.38 2r8aA1 VAL 277 H 0.13 0.53 0.41 -0.55 8.24 8.76 2r8aA1 VAL 277 HA 0.12 0.42 1.08 -0.75 4.13 5.01 2r8aA1 VAL 277 HB 0.13 -0.09 0.20 -0.04 2.12 2.32 2r8aA1 VAL 277 HG13 0.13 0.03 0.15 -0.04 0.97 1.24 2r8aA1 VAL 277 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 2r8aA1 SER 278 H 0.09 0.35 0.30 -0.55 8.46 8.65 2r8aA1 SER 278 HA 0.06 0.29 1.19 -0.75 4.49 5.28 2r8aA1 SER 278 HB2 -0.05 0.09 -0.40 -0.04 3.95 3.55 2r8aA1 SER 278 HB3 -0.03 -0.11 -0.01 -0.04 3.93 3.74 2r8aA1 GLY 279 H -0.38 0.55 0.42 -0.55 8.43 8.47 2r8aA1 GLY 279 HA2 -0.61 0.34 1.19 -0.51 4.01 4.41 2r8aA1 GLY 279 HA3 -0.64 -0.02 0.34 -0.51 4.01 3.17 2r8aA1 TYR 280 H -0.45 0.66 0.37 -0.55 8.29 8.32 2r8aA1 TYR 280 HA -0.21 0.36 1.15 -0.75 4.56 5.11 2r8aA1 TYR 280 HB2 -0.19 -0.07 -0.28 -0.04 3.06 2.49 2r8aA1 TYR 280 HB3 -0.23 0.02 0.09 -0.04 2.98 2.81 2r8aA1 TYR 280 HD2 -0.06 0.02 -0.16 -0.04 7.15 6.91 2r8aA1 TYR 280 HE2 0.00 0.00 -0.14 -0.04 6.85 6.67 2r8aA1 ASN 281 H -0.41 0.63 0.38 -0.55 8.53 8.58 2r8aA1 ASN 281 HA -0.26 0.22 1.13 -0.75 4.76 5.09 2r8aA1 ASN 281 HB2 -0.04 -0.07 0.24 -0.04 2.88 2.97 2r8aA1 ASN 281 HB3 -0.04 0.01 0.07 -0.04 2.79 2.79 2r8aA1 ASN 281 HD21 0.18 -0.02 -0.14 -0.04 7.03 7.01 2r8aA1 ASN 281 HD22 -0.02 0.04 0.01 -0.04 7.74 7.72 2r8aA1 ARG 282 H -0.27 0.91 0.29 -0.55 8.46 8.84 2r8aA1 ARG 282 HA -0.17 0.08 0.79 -0.75 4.34 4.29 2r8aA1 ARG 282 HB2 -0.14 0.17 0.27 -0.04 1.90 2.16 2r8aA1 ARG 282 HB3 -0.06 -0.08 0.28 -0.04 1.80 1.90 2r8aA1 ARG 282 HG2 0.07 -0.09 -0.01 -0.04 1.67 1.60 2r8aA1 ARG 282 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 2r8aA1 ARG 282 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 2r8aA1 ARG 282 HD3 0.07 0.10 -0.05 -0.04 3.22 3.29 2r8aA1 VAL 283 H -0.04 0.33 -0.41 -0.55 8.24 7.57 2r8aA1 VAL 283 HA 0.01 -0.03 0.23 -0.75 4.13 3.58 2r8aA1 VAL 283 HB 0.08 0.05 -0.01 -0.04 2.12 2.20 2r8aA1 VAL 283 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2r8aA1 VAL 283 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 2r8aA1 ASP 284 H 0.12 0.53 -0.33 -0.55 8.40 8.17 2r8aA1 ASP 284 HA 0.08 0.13 0.68 -0.75 4.63 4.77 2r8aA1 ASP 284 HB2 0.17 0.13 -0.14 -0.04 2.71 2.83 2r8aA1 ASP 284 HB3 0.36 -0.13 -0.01 -0.04 2.70 2.88 2r8aA1 PRO 285 HA -0.03 0.12 0.45 -0.51 4.44 4.47 2r8aA1 PRO 285 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 2r8aA1 PRO 285 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 2r8aA1 PRO 285 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2r8aA1 PRO 285 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2r8aA1 PRO 285 HD2 0.08 0.05 0.23 -0.04 3.68 4.01 2r8aA1 PRO 285 HD3 0.05 0.15 0.21 -0.04 3.65 4.03 2r8aA1 GLN 286 H 0.12 0.01 -0.26 -0.55 8.47 7.80 2r8aA1 GLN 286 HA 0.04 0.28 0.94 -0.75 4.36 4.88 2r8aA1 GLN 286 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.06 2r8aA1 GLN 286 HB3 -0.29 -0.06 -0.03 -0.04 2.02 1.60 2r8aA1 GLN 286 HG2 -0.14 0.30 -0.08 -0.04 2.40 2.45 2r8aA1 GLN 286 HG3 -0.02 -0.13 -0.22 -0.04 2.39 1.97 2r8aA1 GLN 286 HE21 -0.04 -0.07 0.03 -0.04 6.97 6.84 2r8aA1 GLN 286 HE22 -0.19 0.29 0.07 -0.04 7.69 7.81 2r8aA1 TRP 287 H 0.33 0.09 -0.18 -0.55 7.97 7.66 2r8aA1 TRP 287 HA 0.28 0.34 1.22 -0.75 4.62 5.70 2r8aA1 TRP 287 HB2 0.09 -0.08 0.00 -0.04 3.23 3.21 2r8aA1 TRP 287 HB3 0.09 0.07 0.01 -0.04 3.23 3.35 2r8aA1 TRP 287 HD1 0.13 -0.07 -0.11 -0.04 7.22 7.12 2r8aA1 TRP 287 HE1 0.07 -0.01 -0.07 -0.04 10.20 10.15 2r8aA1 TRP 287 HE3 0.08 0.15 0.08 -0.04 7.59 7.86 2r8aA1 TRP 287 HZ2 -0.52 -0.03 -0.04 -0.04 7.44 6.81 2r8aA1 TRP 287 HZ3 -0.08 0.01 -0.09 -0.04 7.13 6.92 2r8aA1 TRP 287 HH2 -0.49 -0.02 -0.04 -0.04 7.19 6.61 2r8aA1 ALA 288 H 0.44 0.57 0.37 -0.55 8.40 9.23 2r8aA1 ALA 288 HA 0.09 0.24 1.02 -0.75 4.34 4.93 2r8aA1 ALA 288 HB3 0.19 -0.01 -0.06 -0.04 1.41 1.48 2r8aA1 ILE 289 H -0.07 0.44 0.44 -0.55 8.25 8.51 2r8aA1 ILE 289 HA -0.12 0.28 1.23 -0.75 4.18 4.82 2r8aA1 ILE 289 HB 0.06 -0.07 0.18 -0.04 1.89 2.03 2r8aA1 ILE 289 HG12 0.02 0.08 0.06 -0.04 1.49 1.61 2r8aA1 ILE 289 HG13 0.06 -0.06 -0.39 -0.04 1.21 0.78 2r8aA1 ILE 289 HG23 0.25 0.02 -0.09 -0.04 0.93 1.06 2r8aA1 ILE 289 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 2r8aA1 HIS 290 H -0.45 0.70 0.41 -0.55 8.41 8.52 2r8aA1 HIS 290 HA -0.25 0.52 1.10 -0.75 4.63 5.24 2r8aA1 HIS 290 HB2 0.00 0.59 -0.10 -0.04 3.26 3.72 2r8aA1 HIS 290 HB3 0.08 -0.06 0.02 -0.04 3.20 3.20 2r8aA1 HIS 290 HD2 0.23 -0.02 -0.68 -0.04 6.97 6.46 2r8aA1 HIS 290 HE1 0.07 0.04 -0.34 -0.04 7.75 7.47 2r8aA1 TYR 291 H -0.42 0.40 0.33 -0.55 8.29 8.06 2r8aA1 TYR 291 HA 0.05 0.19 0.69 -0.75 4.56 4.74 2r8aA1 TYR 291 HB2 0.04 0.05 0.19 -0.04 3.06 3.31 2r8aA1 TYR 291 HB3 0.02 0.02 0.16 -0.04 2.98 3.13 2r8aA1 TYR 291 HD2 0.04 0.03 -0.27 -0.04 7.15 6.91 2r8aA1 TYR 291 HE2 0.13 -0.01 -0.13 -0.04 6.85 6.81 2r8aA1 SER 292 H 0.18 0.69 0.51 -0.55 8.46 9.29 2r8aA1 SER 292 HA 0.17 0.25 0.90 -0.75 4.49 5.06 2r8aA1 SER 292 HB2 0.06 0.11 0.04 -0.04 3.95 4.12 2r8aA1 SER 292 HB3 0.05 -0.11 0.03 -0.04 3.93 3.85 2r8aA1 LEU 293 H 0.12 0.55 0.45 -0.55 8.37 8.95 2r8aA1 LEU 293 HA 0.12 0.29 1.13 -0.75 4.35 5.14 2r8aA1 LEU 293 HB2 0.09 -0.02 0.08 -0.04 1.64 1.75 2r8aA1 LEU 293 HB3 0.10 -0.05 0.25 -0.04 1.64 1.90 2r8aA1 LEU 293 HG 0.11 0.02 -0.22 -0.04 1.64 1.50 2r8aA1 LEU 293 HD13 0.06 0.04 0.07 -0.04 0.93 1.05 2r8aA1 LEU 293 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2r8aA1 ALA 294 H 0.13 0.71 0.47 -0.55 8.40 9.17 2r8aA1 ALA 294 HA 0.15 0.23 1.30 -0.75 4.34 5.27 2r8aA1 ALA 294 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 2r8aA1 TYR 295 H 0.29 0.62 0.39 -0.55 8.29 9.03 2r8aA1 TYR 295 HA 0.16 0.24 1.21 -0.75 4.56 5.42 2r8aA1 TYR 295 HB2 0.10 -0.03 -0.04 -0.04 3.06 3.05 2r8aA1 TYR 295 HB3 0.22 -0.06 0.10 -0.04 2.98 3.20 2r8aA1 TYR 295 HD2 0.23 -0.03 -0.12 -0.04 7.15 7.19 2r8aA1 TYR 295 HE2 0.16 -0.02 -0.13 -0.04 6.85 6.81 2r8aA1 THR 296 H -0.60 0.67 0.38 -0.55 8.28 8.18 2r8aA1 THR 296 HA -0.25 0.23 0.97 -0.75 4.39 4.58 2r8aA1 THR 296 HB -0.02 -0.02 0.00 -0.04 4.32 4.24 2r8aA1 THR 296 HG23 -0.66 0.02 -0.22 -0.04 1.22 0.33 2r8aA1 SER 297 H -0.18 0.36 0.17 -0.55 8.46 8.26 2r8aA1 SER 297 HA 0.07 0.19 1.07 -0.75 4.49 5.07 2r8aA1 SER 297 HB2 0.18 0.07 0.09 -0.04 3.95 4.25 2r8aA1 SER 297 HB3 0.27 0.00 0.00 -0.04 3.93 4.16 2r8aA1 TRP 298 H 0.53 0.28 0.02 -0.55 7.97 8.25 2r8aA1 TRP 298 HA -0.02 0.07 0.52 -0.75 4.62 4.43 2r8aA1 TRP 298 HB2 -0.01 0.08 0.07 -0.04 3.23 3.33 2r8aA1 TRP 298 HB3 -0.02 0.03 0.17 -0.04 3.23 3.37 2r8aA1 TRP 298 HD1 -0.06 -0.02 -0.09 -0.04 7.22 7.01 2r8aA1 TRP 298 HE1 -0.07 -0.00 -0.10 -0.04 10.20 9.98 2r8aA1 TRP 298 HE3 -0.02 0.04 0.02 -0.04 7.59 7.59 2r8aA1 TRP 298 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.33 2r8aA1 TRP 298 HZ3 0.04 0.01 -0.02 -0.04 7.13 7.12 2r8aA1 TRP 298 HH2 0.21 0.01 -0.04 -0.04 7.19 7.33 2r8aA1 SER 299 H 0.11 0.23 -0.78 -0.55 8.46 7.48 2r8aA1 SER 299 HA 0.11 0.03 0.13 -0.75 4.49 3.99 2r8aA1 SER 299 HB2 0.07 -0.02 0.07 -0.04 3.95 4.03 2r8aA1 SER 299 HB3 0.07 -0.02 0.02 -0.04 3.93 3.95 2r8aA1 LYS 322 HA 0.06 -0.07 0.28 -0.75 4.32 3.83 2r8aA1 LYS 322 HB2 0.05 -0.07 0.05 -0.04 1.87 1.86 2r8aA1 LYS 322 HB3 -0.03 0.30 0.16 -0.04 1.79 2.18 2r8aA1 LYS 322 HG2 -0.04 0.06 0.18 -0.04 1.46 1.62 2r8aA1 LYS 322 HG3 0.02 -0.08 0.11 -0.04 1.46 1.46 2r8aA1 LYS 322 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 2r8aA1 LYS 322 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 2r8aA1 LYS 322 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2r8aA1 LYS 322 HE3 0.05 0.00 -0.35 -0.04 2.99 2.65 2r8aA1 ASP 323 H 0.07 0.30 0.23 -0.55 8.40 8.45 2r8aA1 ASP 323 HA 0.28 -0.09 0.63 -0.75 4.63 4.70 2r8aA1 ASP 323 HB2 0.02 0.14 0.26 -0.04 2.71 3.08 2r8aA1 ASP 323 HB3 0.18 0.16 -0.08 -0.04 2.70 2.92 2r8aA1 ALA 324 H 0.07 0.62 0.39 -0.55 8.40 8.93 2r8aA1 ALA 324 HA 0.09 0.13 0.73 -0.75 4.34 4.53 2r8aA1 ALA 324 HB3 -0.01 0.10 -0.21 -0.04 1.41 1.26 2r8aA1 TYR 325 H -0.16 0.20 0.25 -0.55 8.29 8.04 2r8aA1 TYR 325 HA 0.04 0.29 1.13 -0.75 4.56 5.27 2r8aA1 TYR 325 HB2 0.12 0.09 0.21 -0.04 3.06 3.43 2r8aA1 TYR 325 HB3 0.18 -0.03 -0.08 -0.04 2.98 3.00 2r8aA1 TYR 325 HD2 0.08 0.04 -0.15 -0.04 7.15 7.08 2r8aA1 TYR 325 HE2 0.18 0.00 -0.03 -0.04 6.85 6.97 2r8aA1 ARG 326 H 0.18 0.60 0.49 -0.55 8.46 9.18 2r8aA1 ARG 326 HA -0.24 0.25 1.17 -0.75 4.34 4.76 2r8aA1 ARG 326 HB2 -0.12 0.03 -0.11 -0.04 1.90 1.67 2r8aA1 ARG 326 HB3 -0.05 -0.08 0.08 -0.04 1.80 1.71 2r8aA1 ARG 326 HG2 -0.18 -0.01 -0.20 -0.04 1.67 1.24 2r8aA1 ARG 326 HG3 -0.26 0.04 -0.07 -0.04 1.67 1.34 2r8aA1 ARG 326 HD2 -0.23 0.00 -0.13 -0.04 3.22 2.82 2r8aA1 ARG 326 HD3 -0.16 -0.02 -0.12 -0.04 3.22 2.88 2r8aA1 ILE 327 H -0.03 0.69 0.46 -0.55 8.25 8.83 2r8aA1 ILE 327 HA 0.12 0.28 1.19 -0.75 4.18 5.02 2r8aA1 ILE 327 HB 0.37 -0.04 -0.02 -0.04 1.89 2.16 2r8aA1 ILE 327 HG12 0.14 0.11 0.25 -0.04 1.49 1.94 2r8aA1 ILE 327 HG13 0.16 -0.04 0.05 -0.04 1.21 1.34 2r8aA1 ILE 327 HG23 0.26 -0.00 0.04 -0.04 0.93 1.20 2r8aA1 ILE 327 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 2r8aA1 ALA 328 H 0.08 0.55 0.45 -0.55 8.40 8.93 2r8aA1 ALA 328 HA 0.03 0.25 1.05 -0.75 4.34 4.93 2r8aA1 ALA 328 HB3 -0.06 -0.00 -0.14 -0.04 1.41 1.17 2r8aA1 LEU 329 H 0.06 0.74 0.46 -0.55 8.37 9.08 2r8aA1 LEU 329 HA 0.15 0.15 1.11 -0.75 4.35 5.00 2r8aA1 LEU 329 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.59 2r8aA1 LEU 329 HB3 0.05 -0.02 0.14 -0.04 1.64 1.77 2r8aA1 LEU 329 HG 0.08 0.02 0.11 -0.04 1.64 1.81 2r8aA1 LEU 329 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2r8aA1 LEU 329 HD23 0.01 0.04 -0.15 -0.04 0.89 0.74 2r8aA1 GLY 330 H -0.04 0.71 0.53 -0.55 8.43 9.08 2r8aA1 GLY 330 HA2 -0.01 0.07 0.85 -0.51 4.01 4.41 2r8aA1 GLY 330 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 2r8aA1 THR 331 H 0.02 0.58 0.42 -0.55 8.28 8.75 2r8aA1 THR 331 HA -0.28 0.12 1.01 -0.75 4.39 4.48 2r8aA1 THR 331 HB 0.04 0.06 0.22 -0.04 4.32 4.60 2r8aA1 THR 331 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.06 2r8aA1 THR 332 H 0.47 0.25 0.23 -0.55 8.28 8.68 2r8aA1 THR 332 HA 0.16 0.29 1.22 -0.75 4.39 5.30 2r8aA1 THR 332 HB 0.06 -0.04 -0.04 -0.04 4.32 4.26 2r8aA1 THR 332 HG23 -0.43 -0.00 -0.14 -0.04 1.22 0.60 2r8aA1 TYR 333 H -0.08 0.56 0.40 -0.55 8.29 8.62 2r8aA1 TYR 333 HA -0.48 0.41 1.01 -0.75 4.56 4.76 2r8aA1 TYR 333 HB2 -0.64 0.05 -0.10 -0.04 3.06 2.32 2r8aA1 TYR 333 HB3 -0.12 -0.07 0.21 -0.04 2.98 2.97 2r8aA1 TYR 333 HD2 -1.02 0.13 0.03 -0.04 7.15 6.26 2r8aA1 TYR 333 HE2 -0.29 -0.03 -0.06 -0.04 6.85 6.44 2r8aA1 TYR 334 H -0.11 0.55 0.18 -0.55 8.29 8.37 2r8aA1 TYR 334 HA -0.21 0.11 0.96 -0.75 4.56 4.67 2r8aA1 TYR 334 HB2 -0.17 0.07 0.25 -0.04 3.06 3.17 2r8aA1 TYR 334 HB3 -0.15 0.08 0.09 -0.04 2.98 2.96 2r8aA1 TYR 334 HD2 -0.08 0.07 -0.13 -0.04 7.15 6.97 2r8aA1 TYR 334 HE2 0.03 -0.02 -0.18 -0.04 6.85 6.63 2r8aA1 TYR 335 H -0.32 0.17 -0.11 -0.55 8.29 7.47 2r8aA1 TYR 335 HA -0.61 -0.01 0.30 -0.75 4.56 3.48 2r8aA1 TYR 335 HB2 -0.00 -0.00 0.04 -0.04 3.06 3.06 2r8aA1 TYR 335 HB3 0.10 -0.06 0.04 -0.04 2.98 3.01 2r8aA1 TYR 335 HD2 0.11 -0.04 -0.04 -0.04 7.15 7.15 2r8aA1 TYR 335 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 2r8aA1 ASP 336 H 0.09 0.39 -0.02 -0.55 8.40 8.31 2r8aA1 ASP 336 HA -0.13 0.21 0.49 -0.75 4.63 4.44 2r8aA1 ASP 336 HB2 -0.05 -0.12 0.24 -0.04 2.71 2.73 2r8aA1 ASP 336 HB3 -0.27 0.17 0.00 -0.04 2.70 2.56 2r8aA1 ASP 337 H -0.06 0.12 0.15 -0.55 8.40 8.07 2r8aA1 ASP 337 HA -0.09 0.14 0.36 -0.75 4.63 4.28 2r8aA1 ASP 337 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 2r8aA1 ASP 337 HB3 -0.09 0.02 0.12 -0.04 2.70 2.71 2r8aA1 ASN 338 H -0.08 -0.10 -0.28 -0.55 8.53 7.52 2r8aA1 ASN 338 HA -0.55 0.21 0.85 -0.75 4.76 4.52 2r8aA1 ASN 338 HB2 -0.30 -0.13 0.17 -0.04 2.88 2.57 2r8aA1 ASN 338 HB3 -1.08 -0.02 0.08 -0.04 2.79 1.74 2r8aA1 ASN 338 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.97 2r8aA1 ASN 338 HD22 -0.25 0.01 0.04 -0.04 7.74 7.50 2r8aA1 TRP 339 H 0.05 -0.10 0.07 -0.55 7.97 7.44 2r8aA1 TRP 339 HA -0.27 0.29 0.71 -0.75 4.62 4.60 2r8aA1 TRP 339 HB2 0.13 -0.10 0.10 -0.04 3.23 3.32 2r8aA1 TRP 339 HB3 -0.37 0.03 0.05 -0.04 3.23 2.91 2r8aA1 TRP 339 HD1 0.16 -0.04 0.05 -0.04 7.22 7.35 2r8aA1 TRP 339 HE1 0.19 0.02 0.00 -0.04 10.20 10.37 2r8aA1 TRP 339 HE3 -0.32 0.02 0.03 -0.04 7.59 7.27 2r8aA1 TRP 339 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.41 2r8aA1 TRP 339 HZ3 0.03 0.00 -0.05 -0.04 7.13 7.07 2r8aA1 TRP 339 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.12 2r8aA1 THR 340 H -0.44 0.19 0.37 -0.55 8.28 7.85 2r8aA1 THR 340 HA -0.30 0.14 0.94 -0.75 4.39 4.42 2r8aA1 THR 340 HB -0.26 -0.14 0.06 -0.04 4.32 3.94 2r8aA1 THR 340 HG23 -0.40 -0.02 -0.08 -0.04 1.22 0.68 2r8aA1 PHE 341 H -0.10 0.94 0.52 -0.55 8.34 9.15 2r8aA1 PHE 341 HA 0.04 0.29 1.30 -0.75 4.62 5.50 2r8aA1 PHE 341 HB2 0.16 -0.03 0.18 -0.04 3.15 3.42 2r8aA1 PHE 341 HB3 0.09 0.06 0.14 -0.04 3.06 3.31 2r8aA1 PHE 341 HD2 0.05 0.06 0.06 -0.04 7.28 7.41 2r8aA1 PHE 341 HE2 -0.10 -0.02 -0.01 -0.04 7.38 7.21 2r8aA1 PHE 341 HZ -0.50 -0.02 -0.01 -0.04 7.32 6.76 2r8aA1 ARG 342 H 0.18 0.64 0.42 -0.55 8.46 9.14 2r8aA1 ARG 342 HA 0.16 0.30 1.17 -0.75 4.34 5.23 2r8aA1 ARG 342 HB2 0.11 0.07 -0.20 -0.04 1.90 1.83 2r8aA1 ARG 342 HB3 0.03 -0.04 -0.21 -0.04 1.80 1.53 2r8aA1 ARG 342 HG2 0.01 0.03 -0.24 -0.04 1.67 1.43 2r8aA1 ARG 342 HG3 0.05 -0.13 0.04 -0.04 1.67 1.59 2r8aA1 ARG 342 HD2 -0.03 -0.02 -0.13 -0.04 3.22 3.00 2r8aA1 ARG 342 HD3 -0.01 0.02 -0.38 -0.04 3.22 2.81 2r8aA1 THR 343 H 0.16 0.57 0.45 -0.55 8.28 8.91 2r8aA1 THR 343 HA 0.11 0.35 1.11 -0.75 4.39 5.20 2r8aA1 THR 343 HB 0.11 -0.05 0.17 -0.04 4.32 4.50 2r8aA1 THR 343 HG23 0.08 0.03 0.12 -0.04 1.22 1.41 2r8aA1 GLY 344 H 0.09 0.41 0.32 -0.55 8.43 8.71 2r8aA1 GLY 344 HA2 0.07 0.14 0.86 -0.51 4.01 4.57 2r8aA1 GLY 344 HA3 0.07 -0.02 -0.17 -0.51 4.01 3.39 2r8aA1 ILE 345 H 0.07 0.65 0.40 -0.55 8.25 8.83 2r8aA1 ILE 345 HA 0.17 0.50 1.06 -0.75 4.18 5.16 2r8aA1 ILE 345 HB 0.08 -0.02 0.19 -0.04 1.89 2.11 2r8aA1 ILE 345 HG12 0.07 -0.06 0.06 -0.04 1.49 1.53 2r8aA1 ILE 345 HG13 0.12 0.15 0.24 -0.04 1.21 1.68 2r8aA1 ILE 345 HG23 0.16 -0.02 -0.01 -0.04 0.93 1.02 2r8aA1 ILE 345 HD13 0.07 -0.06 -0.30 -0.04 0.88 0.54 2r8aA1 ALA 346 H 0.24 0.33 0.45 -0.55 8.40 8.87 2r8aA1 ALA 346 HA 0.05 0.19 0.90 -0.75 4.34 4.73 2r8aA1 ALA 346 HB3 -0.39 0.01 -0.03 -0.04 1.41 0.96 2r8aA1 PHE 347 H 0.02 0.69 0.46 -0.55 8.34 8.95 2r8aA1 PHE 347 HA -0.23 0.33 1.07 -0.75 4.62 5.04 2r8aA1 PHE 347 HB2 -0.15 0.01 0.03 -0.04 3.15 3.00 2r8aA1 PHE 347 HB3 -0.02 -0.05 0.15 -0.04 3.06 3.11 2r8aA1 PHE 347 HD2 -0.69 0.07 -0.05 -0.04 7.28 6.57 2r8aA1 PHE 347 HE2 -0.30 -0.03 -0.05 -0.04 7.38 6.96 2r8aA1 PHE 347 HZ -0.17 -0.04 0.01 -0.04 7.32 7.08 2r8aA1 ASP 348 H -0.51 0.52 0.26 -0.55 8.40 8.12 2r8aA1 ASP 348 HA -0.68 0.22 1.36 -0.75 4.63 4.77 2r8aA1 ASP 348 HB2 -0.24 0.08 0.00 -0.04 2.71 2.52 2r8aA1 ASP 348 HB3 -0.25 -0.03 0.04 -0.04 2.70 2.43 2r8aA1 ASP 349 H -1.22 0.34 0.24 -0.55 8.40 7.21 2r8aA1 ASP 349 HA -0.60 -0.07 0.57 -0.75 4.63 3.77 2r8aA1 ASP 349 HB2 -0.71 -0.02 0.15 -0.04 2.71 2.09 2r8aA1 ASP 349 HB3 -1.04 -0.05 0.27 -0.04 2.70 1.84 2r8aA1 SER 350 H -0.17 0.00 0.24 -0.55 8.46 7.99 2r8aA1 SER 350 HA -0.19 0.19 0.43 -0.75 4.49 4.17 2r8aA1 SER 350 HB2 -0.12 -0.15 0.12 -0.04 3.95 3.76 2r8aA1 SER 350 HB3 -0.09 0.00 0.16 -0.04 3.93 3.97 2r8aA1 PRO 351 HA -0.10 0.24 0.30 -0.51 4.44 4.37 2r8aA1 PRO 351 HB2 -0.93 0.06 -0.09 -0.04 2.28 1.28 2r8aA1 PRO 351 HB3 -0.39 -0.06 -0.07 -0.04 2.02 1.47 2r8aA1 PRO 351 HG2 -0.62 0.06 -0.04 -0.04 2.03 1.39 2r8aA1 PRO 351 HG3 -0.07 0.07 -0.04 -0.04 2.03 1.94 2r8aA1 PRO 351 HD2 -0.33 0.11 0.08 -0.04 3.68 3.50 2r8aA1 PRO 351 HD3 -0.21 0.13 0.17 -0.04 3.65 3.70 2r8aA1 VAL 352 H -0.18 0.03 -0.35 -0.55 8.24 7.20 2r8aA1 VAL 352 HA -0.13 0.29 1.00 -0.75 4.13 4.53 2r8aA1 VAL 352 HB -0.13 -0.07 -0.05 -0.04 2.12 1.83 2r8aA1 VAL 352 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.57 2r8aA1 VAL 352 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.46 2r8aA1 PRO 353 HA -0.01 0.06 0.42 -0.51 4.44 4.40 2r8aA1 PRO 353 HB2 -0.01 -0.16 0.11 -0.04 2.28 2.19 2r8aA1 PRO 353 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2r8aA1 PRO 353 HG2 -0.01 0.09 0.11 -0.04 2.03 2.18 2r8aA1 PRO 353 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2r8aA1 PRO 353 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 2r8aA1 PRO 353 HD3 -0.06 0.34 0.30 -0.04 3.65 4.19 2r8aA1 ALA 354 H 0.00 0.16 0.19 -0.55 8.40 8.21 2r8aA1 ALA 354 HA -0.00 0.10 0.34 -0.75 4.34 4.02 2r8aA1 ALA 354 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 2r8aA1 GLN 355 H -0.00 -0.08 -1.11 -0.55 8.47 6.73 2r8aA1 GLN 355 HA 0.02 0.20 1.01 -0.75 4.36 4.84 2r8aA1 GLN 355 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 2r8aA1 GLN 355 HB3 0.02 -0.01 -0.11 -0.04 2.02 1.88 2r8aA1 GLN 355 HG2 0.01 0.01 -0.05 -0.04 2.40 2.32 2r8aA1 GLN 355 HG3 0.01 -0.12 -0.09 -0.04 2.39 2.15 2r8aA1 GLN 355 HE21 0.01 0.01 -0.18 -0.04 6.97 6.77 2r8aA1 GLN 355 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 2r8aA1 ASN 356 H -0.01 0.45 0.11 -0.55 8.53 8.53 2r8aA1 ASN 356 HA -0.01 0.23 0.98 -0.75 4.76 5.21 2r8aA1 ASN 356 HB2 -0.02 -0.10 0.15 -0.04 2.88 2.87 2r8aA1 ASN 356 HB3 -0.04 0.02 0.23 -0.04 2.79 2.97 2r8aA1 ASN 356 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2r8aA1 ASN 356 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 2r8aA1 ARG 357 H -0.01 0.02 -0.46 -0.55 8.46 7.45 2r8aA1 ARG 357 HA -0.07 0.16 0.47 -0.75 4.34 4.15 2r8aA1 ARG 357 HB2 -0.01 -0.08 -0.11 -0.04 1.90 1.66 2r8aA1 ARG 357 HB3 -0.05 -0.04 0.06 -0.04 1.80 1.74 2r8aA1 ARG 357 HG2 -0.06 0.06 -0.12 -0.04 1.67 1.51 2r8aA1 ARG 357 HG3 -0.03 0.10 -0.21 -0.04 1.67 1.48 2r8aA1 ARG 357 HD2 0.00 0.09 -0.09 -0.04 3.22 3.18 2r8aA1 ARG 357 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.06 2r8aA1 SER 358 H -0.06 0.35 0.04 -0.55 8.46 8.25 2r8aA1 SER 358 HA -0.08 0.01 0.38 -0.75 4.49 4.05 2r8aA1 SER 358 HB2 -0.08 -0.04 0.07 -0.04 3.95 3.86 2r8aA1 SER 358 HB3 -0.06 0.31 -0.14 -0.04 3.93 4.01 2r8aA1 ILE 359 H -0.27 0.20 0.08 -0.55 8.25 7.71 2r8aA1 ILE 359 HA -0.11 0.07 0.33 -0.75 4.18 3.71 2r8aA1 ILE 359 HB -0.11 0.01 0.01 -0.04 1.89 1.76 2r8aA1 ILE 359 HG12 -0.50 -0.02 0.11 -0.04 1.49 1.03 2r8aA1 ILE 359 HG13 -0.19 0.11 -0.26 -0.04 1.21 0.83 2r8aA1 ILE 359 HG23 -0.89 -0.02 -0.02 -0.04 0.93 -0.04 2r8aA1 ILE 359 HD13 -0.75 -0.01 -0.14 -0.04 0.88 -0.06 2r8aA1 SER 360 H -0.12 -0.02 -0.35 -0.55 8.46 7.42 2r8aA1 SER 360 HA 0.09 0.05 0.23 -0.75 4.49 4.11 2r8aA1 SER 360 HB2 -0.09 0.06 -0.12 -0.04 3.95 3.75 2r8aA1 SER 360 HB3 -0.07 -0.07 -0.07 -0.04 3.93 3.68 2r8aA1 ILE 361 H -0.06 0.06 -0.37 -0.55 8.25 7.34 2r8aA1 ILE 361 HA -0.04 0.24 0.79 -0.75 4.18 4.41 2r8aA1 ILE 361 HB -0.08 -0.05 0.05 -0.04 1.89 1.77 2r8aA1 ILE 361 HG12 -0.04 0.07 -0.16 -0.04 1.49 1.31 2r8aA1 ILE 361 HG13 -0.05 -0.13 -0.36 -0.04 1.21 0.63 2r8aA1 ILE 361 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 2r8aA1 ILE 361 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 2r8aA1 PRO 362 HA -0.07 0.00 0.49 -0.51 4.44 4.35 2r8aA1 PRO 362 HB2 -0.08 -0.02 -0.04 -0.04 2.28 2.09 2r8aA1 PRO 362 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.91 2r8aA1 PRO 362 HG2 -0.06 -0.02 0.11 -0.04 2.03 2.02 2r8aA1 PRO 362 HG3 -0.07 0.05 0.05 -0.04 2.03 2.02 2r8aA1 PRO 362 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 2r8aA1 PRO 362 HD3 -0.04 0.26 -0.23 -0.04 3.65 3.60 2r8aA1 ASP 363 H -0.09 0.33 0.24 -0.55 8.40 8.34 2r8aA1 ASP 363 HA -0.10 0.06 0.39 -0.75 4.63 4.23 2r8aA1 ASP 363 HB2 -0.14 -0.06 0.02 -0.04 2.71 2.49 2r8aA1 ASP 363 HB3 -0.12 0.17 -0.19 -0.04 2.70 2.52 2r8aA1 GLN 364 H -0.11 0.30 0.07 -0.55 8.47 8.18 2r8aA1 GLN 364 HA -0.09 -0.02 0.49 -0.75 4.36 3.99 2r8aA1 GLN 364 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 2r8aA1 GLN 364 HB3 -0.06 0.25 0.10 -0.04 2.02 2.26 2r8aA1 GLN 364 HG2 -0.10 -0.13 -0.30 -0.04 2.40 1.83 2r8aA1 GLN 364 HG3 -0.09 -0.04 -0.17 -0.04 2.39 2.05 2r8aA1 GLN 364 HE21 -0.05 -0.00 -0.20 -0.04 6.97 6.68 2r8aA1 GLN 364 HE22 -0.06 0.01 -0.21 -0.04 7.69 7.38 2r8aA1 ASP 365 H -0.06 0.07 0.20 -0.55 8.40 8.07 2r8aA1 ASP 365 HA -0.20 0.20 0.52 -0.75 4.63 4.40 2r8aA1 ASP 365 HB2 0.07 -0.01 0.21 -0.04 2.71 2.94 2r8aA1 ASP 365 HB3 0.34 0.04 0.08 -0.04 2.70 3.12 2r8aA1 ARG 366 H -0.23 0.24 0.38 -0.55 8.46 8.30 2r8aA1 ARG 366 HA -0.17 0.17 1.13 -0.75 4.34 4.72 2r8aA1 ARG 366 HB2 -0.07 0.03 0.01 -0.04 1.90 1.82 2r8aA1 ARG 366 HB3 -0.16 0.02 0.08 -0.04 1.80 1.69 2r8aA1 ARG 366 HG2 -0.12 0.32 0.13 -0.04 1.67 1.96 2r8aA1 ARG 366 HG3 -0.09 -0.09 0.23 -0.04 1.67 1.68 2r8aA1 ARG 366 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.18 2r8aA1 ARG 366 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2r8aA1 PHE 367 H 0.08 0.46 0.42 -0.55 8.34 8.75 2r8aA1 PHE 367 HA 0.37 0.28 1.19 -0.75 4.62 5.71 2r8aA1 PHE 367 HB2 0.34 -0.05 0.16 -0.04 3.15 3.56 2r8aA1 PHE 367 HB3 0.23 0.00 0.19 -0.04 3.06 3.44 2r8aA1 PHE 367 HD2 0.20 0.05 0.00 -0.04 7.28 7.49 2r8aA1 PHE 367 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.22 2r8aA1 PHE 367 HZ -0.36 -0.02 -0.04 -0.04 7.32 6.85 2r8aA1 TRP 368 H 0.54 0.37 0.46 -0.55 7.97 8.79 2r8aA1 TRP 368 HA 0.01 0.31 1.17 -0.75 4.62 5.35 2r8aA1 TRP 368 HB2 0.06 -0.14 0.10 -0.04 3.23 3.21 2r8aA1 TRP 368 HB3 0.01 0.05 -0.12 -0.04 3.23 3.12 2r8aA1 TRP 368 HD1 -0.03 -0.12 -0.77 -0.04 7.22 6.27 2r8aA1 TRP 368 HE1 -0.09 -0.02 -0.21 -0.04 10.20 9.84 2r8aA1 TRP 368 HE3 -0.06 -0.00 -0.18 -0.04 7.59 7.30 2r8aA1 TRP 368 HZ2 -0.00 0.00 -0.17 -0.04 7.44 7.23 2r8aA1 TRP 368 HZ3 0.00 -0.04 -0.23 -0.04 7.13 6.82 2r8aA1 TRP 368 HH2 0.25 -0.00 -0.20 -0.04 7.19 7.20 2r8aA1 LEU 369 H 0.14 0.59 0.43 -0.55 8.37 8.98 2r8aA1 LEU 369 HA 0.16 0.22 1.08 -0.75 4.35 5.06 2r8aA1 LEU 369 HB2 0.15 -0.00 0.26 -0.04 1.64 2.00 2r8aA1 LEU 369 HB3 0.12 -0.00 0.11 -0.04 1.64 1.82 2r8aA1 LEU 369 HG 0.09 0.03 0.12 -0.04 1.64 1.85 2r8aA1 LEU 369 HD13 0.15 0.04 -0.21 -0.04 0.93 0.86 2r8aA1 LEU 369 HD23 0.07 -0.01 0.03 -0.04 0.89 0.93 2r8aA1 SER 370 H 0.13 0.37 0.44 -0.55 8.46 8.85 2r8aA1 SER 370 HA 0.14 0.17 1.04 -0.75 4.49 5.08 2r8aA1 SER 370 HB2 0.10 -0.12 -0.21 -0.04 3.95 3.68 2r8aA1 SER 370 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 2r8aA1 ALA 371 H 0.10 0.49 0.42 -0.55 8.40 8.86 2r8aA1 ALA 371 HA 0.10 0.46 1.00 -0.75 4.34 5.15 2r8aA1 ALA 371 HB3 0.11 -0.02 0.13 -0.04 1.41 1.59 2r8aA1 GLY 372 H 0.10 0.69 0.53 -0.55 8.43 9.20 2r8aA1 GLY 372 HA2 0.04 0.23 1.19 -0.51 4.01 4.96 2r8aA1 GLY 372 HA3 0.01 -0.07 0.50 -0.51 4.01 3.95 2r8aA1 THR 373 H 0.01 0.64 0.51 -0.55 8.28 8.89 2r8aA1 THR 373 HA -0.04 0.32 1.10 -0.75 4.39 5.01 2r8aA1 THR 373 HB 0.23 -0.01 -0.04 -0.04 4.32 4.46 2r8aA1 THR 373 HG23 0.17 -0.02 -0.08 -0.04 1.22 1.25 2r8aA1 THR 374 H -0.22 0.42 0.36 -0.55 8.28 8.30 2r8aA1 THR 374 HA -0.16 0.28 1.17 -0.75 4.39 4.92 2r8aA1 THR 374 HB -0.20 -0.05 0.04 -0.04 4.32 4.07 2r8aA1 THR 374 HG23 -0.21 0.03 -0.32 -0.04 1.22 0.68 2r8aA1 TYR 375 H -0.25 0.40 0.31 -0.55 8.29 8.19 2r8aA1 TYR 375 HA -0.98 0.20 0.78 -0.75 4.56 3.80 2r8aA1 TYR 375 HB2 -0.94 -0.02 0.04 -0.04 3.06 2.09 2r8aA1 TYR 375 HB3 -0.69 -0.04 0.16 -0.04 2.98 2.37 2r8aA1 TYR 375 HD2 -2.08 -0.07 -0.15 -0.04 7.15 4.81 2r8aA1 TYR 375 HE2 -0.27 -0.04 -0.06 -0.04 6.85 6.43 2r8aA1 ALA 376 H -1.20 0.30 0.24 -0.55 8.40 7.19 2r8aA1 ALA 376 HA -0.41 0.10 1.06 -0.75 4.34 4.33 2r8aA1 ALA 376 HB3 -0.34 0.03 0.15 -0.04 1.41 1.20 2r8aA1 PHE 377 H -0.21 0.24 0.13 -0.55 8.34 7.94 2r8aA1 PHE 377 HA 0.10 0.04 0.44 -0.75 4.62 4.45 2r8aA1 PHE 377 HB2 0.07 0.02 0.04 -0.04 3.15 3.24 2r8aA1 PHE 377 HB3 0.12 -0.01 0.08 -0.04 3.06 3.21 2r8aA1 PHE 377 HD2 0.18 0.01 -0.10 -0.04 7.28 7.33 2r8aA1 PHE 377 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.39 2r8aA1 PHE 377 HZ 0.17 0.00 -0.00 -0.04 7.32 7.45 2r8aA1 ASN 378 H 0.03 0.30 -0.17 -0.55 8.53 8.14 2r8aA1 ASN 378 HA -0.04 0.03 0.31 -0.75 4.76 4.31 2r8aA1 ASN 378 HB2 0.04 -0.03 0.10 -0.04 2.88 2.95 2r8aA1 ASN 378 HB3 0.06 0.33 0.49 -0.04 2.79 3.63 2r8aA1 ASN 378 HD21 0.11 -0.03 -0.06 -0.04 7.03 7.00 2r8aA1 ASN 378 HD22 0.11 0.17 -0.07 -0.04 7.74 7.92 2r8aA1 LYS 379 H -0.04 0.18 0.11 -0.55 8.42 8.11 2r8aA1 LYS 379 HA -0.05 0.08 0.36 -0.75 4.32 3.96 2r8aA1 LYS 379 HB2 -0.01 0.03 -0.06 -0.04 1.87 1.79 2r8aA1 LYS 379 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 2r8aA1 LYS 379 HG2 -0.04 0.05 0.10 -0.04 1.46 1.53 2r8aA1 LYS 379 HG3 -0.02 -0.12 0.14 -0.04 1.46 1.41 2r8aA1 LYS 379 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 2r8aA1 LYS 379 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2r8aA1 LYS 379 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2r8aA1 LYS 379 HE3 -0.02 0.01 0.03 -0.04 2.99 2.96 2r8aA1 ASP 380 H 0.04 0.69 0.59 -0.55 8.40 9.18 2r8aA1 ASP 380 HA -0.06 0.18 1.06 -0.75 4.63 5.05 2r8aA1 ASP 380 HB2 0.11 -0.03 0.20 -0.04 2.71 2.95 2r8aA1 ASP 380 HB3 -0.15 0.02 0.15 -0.04 2.70 2.67 2r8aA1 ALA 381 H 0.15 0.41 0.37 -0.55 8.40 8.78 2r8aA1 ALA 381 HA 0.23 0.44 1.24 -0.75 4.34 5.49 2r8aA1 ALA 381 HB3 0.39 -0.03 0.14 -0.04 1.41 1.87 2r8aA1 SER 382 H 0.27 0.57 0.48 -0.55 8.46 9.23 2r8aA1 SER 382 HA -0.04 -0.08 0.76 -0.75 4.49 4.37 2r8aA1 SER 382 HB2 -0.20 0.21 0.06 -0.04 3.95 3.98 2r8aA1 SER 382 HB3 -0.10 0.06 -0.15 -0.04 3.93 3.71 2r8aA1 VAL 383 H -0.17 0.52 0.43 -0.55 8.24 8.47 2r8aA1 VAL 383 HA -0.05 0.24 1.38 -0.75 4.13 4.94 2r8aA1 VAL 383 HB 0.35 -0.05 0.09 -0.04 2.12 2.47 2r8aA1 VAL 383 HG13 0.07 -0.03 0.11 -0.04 0.97 1.09 2r8aA1 VAL 383 HG23 -0.54 0.02 -0.07 -0.04 0.95 0.33 2r8aA1 ASP 384 H -0.24 1.06 0.54 -0.55 8.40 9.21 2r8aA1 ASP 384 HA -0.14 0.30 1.16 -0.75 4.63 5.19 2r8aA1 ASP 384 HB2 -0.15 -0.11 0.05 -0.04 2.71 2.46 2r8aA1 ASP 384 HB3 -0.12 -0.00 -0.10 -0.04 2.70 2.43 2r8aA1 VAL 385 H -0.10 0.65 0.43 -0.55 8.24 8.68 2r8aA1 VAL 385 HA -0.25 0.37 1.22 -0.75 4.13 4.71 2r8aA1 VAL 385 HB -0.01 -0.05 0.21 -0.04 2.12 2.23 2r8aA1 VAL 385 HG13 -0.07 -0.00 -0.06 -0.04 0.97 0.80 2r8aA1 VAL 385 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 2r8aA1 GLY 386 H -0.33 0.86 0.46 -0.55 8.43 8.88 2r8aA1 GLY 386 HA2 -0.05 0.18 1.20 -0.51 4.01 4.83 2r8aA1 GLY 386 HA3 -0.10 -0.02 0.25 -0.51 4.01 3.63 2r8aA1 VAL 387 H 0.04 0.59 0.40 -0.55 8.24 8.73 2r8aA1 VAL 387 HA 0.15 0.31 1.07 -0.75 4.13 4.90 2r8aA1 VAL 387 HB 0.15 0.11 0.25 -0.04 2.12 2.59 2r8aA1 VAL 387 HG13 0.37 -0.02 -0.03 -0.04 0.97 1.25 2r8aA1 VAL 387 HG23 0.14 -0.03 -0.03 -0.04 0.95 1.00 2r8aA1 SER 388 H 0.31 0.39 0.34 -0.55 8.46 8.94 2r8aA1 SER 388 HA 0.14 0.25 0.88 -0.75 4.49 5.00 2r8aA1 SER 388 HB2 0.07 0.15 -0.29 -0.04 3.95 3.84 2r8aA1 SER 388 HB3 0.02 -0.11 -0.01 -0.04 3.93 3.79 2r8aA1 TYR 389 H 0.02 0.51 0.38 -0.55 8.29 8.65 2r8aA1 TYR 389 HA -0.66 0.32 1.21 -0.75 4.56 4.67 2r8aA1 TYR 389 HB2 -1.84 -0.04 0.10 -0.04 3.06 1.24 2r8aA1 TYR 389 HB3 -0.48 -0.04 0.23 -0.04 2.98 2.65 2r8aA1 TYR 389 HD2 -1.33 0.01 -0.01 -0.04 7.15 5.77 2r8aA1 TYR 389 HE2 -0.28 -0.04 -0.03 -0.04 6.85 6.46 2r8aA1 MET 390 H -0.87 0.62 0.36 -0.55 8.47 8.04 2r8aA1 MET 390 HA -0.53 0.35 1.19 -0.75 4.52 4.77 2r8aA1 MET 390 HB2 -0.59 -0.08 0.05 -0.04 2.15 1.48 2r8aA1 MET 390 HB3 -0.58 0.07 -0.02 -0.04 2.03 1.45 2r8aA1 MET 390 HG2 -1.80 0.07 -0.11 -0.04 2.63 0.74 2r8aA1 MET 390 HG3 -0.95 -0.06 -0.27 -0.04 2.56 1.25 2r8aA1 MET 390 HE3 -1.00 -0.01 -0.20 -0.04 2.10 0.86 2r8aA1 HIS 391 H -0.18 0.29 0.27 -0.55 8.41 8.25 2r8aA1 HIS 391 HA -0.38 0.07 1.04 -0.75 4.63 4.61 2r8aA1 HIS 391 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.31 2r8aA1 HIS 391 HB3 -0.07 -0.02 0.07 -0.04 3.20 3.14 2r8aA1 HIS 391 HD2 0.03 0.04 -0.05 -0.04 6.97 6.95 2r8aA1 HIS 391 HE1 0.21 -0.02 -0.07 -0.04 7.75 7.83 2r8aA1 GLY 392 H -0.15 0.11 0.18 -0.55 8.43 8.02 2r8aA1 GLY 392 HA2 -0.32 0.20 1.04 -0.51 4.01 4.42 2r8aA1 GLY 392 HA3 -0.18 0.18 0.32 -0.51 4.01 3.82 2r8aA1 GLN 393 H -0.12 0.46 0.17 -0.55 8.47 8.43 2r8aA1 GLN 393 HA 0.08 -0.00 0.61 -0.75 4.36 4.29 2r8aA1 GLN 393 HB2 0.09 0.02 0.13 -0.04 2.15 2.35 2r8aA1 GLN 393 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 2r8aA1 GLN 393 HG2 0.07 -0.06 -0.00 -0.04 2.40 2.36 2r8aA1 GLN 393 HG3 0.05 0.10 -0.28 -0.04 2.39 2.22 2r8aA1 GLN 393 HE21 0.08 -0.03 0.02 -0.04 6.97 7.00 2r8aA1 GLN 393 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 2r8aA1 SER 394 H 0.06 0.08 0.21 -0.55 8.46 8.27 2r8aA1 SER 394 HA 0.02 0.20 0.62 -0.75 4.49 4.56 2r8aA1 SER 394 HB2 0.04 -0.04 0.17 -0.04 3.95 4.08 2r8aA1 SER 394 HB3 0.04 0.03 -0.01 -0.04 3.93 3.94 2r8aA1 VAL 395 H 0.02 0.41 0.32 -0.55 8.24 8.43 2r8aA1 VAL 395 HA 0.03 0.23 1.02 -0.75 4.13 4.66 2r8aA1 VAL 395 HB 0.02 -0.09 0.13 -0.04 2.12 2.13 2r8aA1 VAL 395 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 2r8aA1 VAL 395 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 2r8aA1 LYS 396 H 0.03 0.23 0.17 -0.55 8.42 8.30 2r8aA1 LYS 396 HA 0.07 0.19 1.04 -0.75 4.32 4.86 2r8aA1 LYS 396 HB2 0.04 -0.04 0.18 -0.04 1.87 2.01 2r8aA1 LYS 396 HB3 0.05 0.06 -0.00 -0.04 1.79 1.86 2r8aA1 LYS 396 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.42 2r8aA1 LYS 396 HG3 0.05 0.07 0.02 -0.04 1.46 1.55 2r8aA1 LYS 396 HD2 0.04 -0.02 -0.69 -0.04 1.69 0.98 2r8aA1 LYS 396 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 2r8aA1 LYS 396 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2r8aA1 LYS 396 HE3 0.03 0.00 -0.08 -0.04 2.99 2.90 2r8aA1 ILE 397 H 0.13 0.30 0.02 -0.55 8.25 8.15 2r8aA1 ILE 397 HA 0.08 0.27 0.94 -0.75 4.18 4.71 2r8aA1 ILE 397 HB 0.18 -0.09 -0.04 -0.04 1.89 1.89 2r8aA1 ILE 397 HG12 0.01 0.08 -0.21 -0.04 1.49 1.32 2r8aA1 ILE 397 HG13 0.05 -0.10 -0.34 -0.04 1.21 0.77 2r8aA1 ILE 397 HG23 0.06 -0.07 -0.22 -0.04 0.93 0.66 2r8aA1 ILE 397 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.52 2r8aA1 ASN 398 H 0.09 0.22 0.07 -0.55 8.53 8.37 2r8aA1 ASN 398 HA 0.13 0.20 1.08 -0.75 4.76 5.41 2r8aA1 ASN 398 HB2 0.06 -0.00 0.22 -0.04 2.88 3.11 2r8aA1 ASN 398 HB3 0.05 0.08 0.20 -0.04 2.79 3.08 2r8aA1 ASN 398 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 2r8aA1 ASN 398 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 2r8aA1 GLU 399 H 0.35 -0.07 -0.30 -0.55 8.60 8.04 2r8aA1 GLU 399 HA 0.12 0.13 0.52 -0.75 4.29 4.31 2r8aA1 GLU 399 HB2 0.08 -0.10 0.00 -0.04 2.09 2.03 2r8aA1 GLU 399 HB3 0.28 -0.06 0.02 -0.04 1.99 2.19 2r8aA1 GLU 399 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.30 2r8aA1 GLU 399 HG3 0.05 0.11 0.07 -0.04 2.34 2.53 2r8aA1 GLY 400 H 0.11 0.12 0.21 -0.55 8.43 8.32 2r8aA1 GLY 400 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 2r8aA1 GLY 400 HA3 0.23 -0.02 0.43 -0.51 4.01 4.14 2r8aA1 PRO 401 HA -0.10 0.13 0.53 -0.51 4.44 4.50 2r8aA1 PRO 401 HB2 -0.31 -0.01 0.10 -0.04 2.28 2.02 2r8aA1 PRO 401 HB3 -0.16 0.01 0.09 -0.04 2.02 1.92 2r8aA1 PRO 401 HG2 -1.41 0.02 -0.10 -0.04 2.03 0.49 2r8aA1 PRO 401 HG3 -0.41 -0.01 0.03 -0.04 2.03 1.60 2r8aA1 PRO 401 HD2 0.26 0.07 0.22 -0.04 3.68 4.19 2r8aA1 PRO 401 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 2r8aA1 TYR 402 H 0.20 0.24 -0.29 -0.55 8.29 7.88 2r8aA1 TYR 402 HA -0.20 0.13 0.82 -0.75 4.56 4.56 2r8aA1 TYR 402 HB2 -0.08 0.12 -0.05 -0.04 3.06 3.02 2r8aA1 TYR 402 HB3 -0.89 -0.05 0.00 -0.04 2.98 2.00 2r8aA1 TYR 402 HD2 -0.08 0.09 -0.02 -0.04 7.15 7.11 2r8aA1 TYR 402 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 2r8aA1 GLN 403 H -0.34 0.26 0.12 -0.55 8.47 7.97 2r8aA1 GLN 403 HA 0.06 0.20 0.91 -0.75 4.36 4.78 2r8aA1 GLN 403 HB2 -0.07 -0.06 0.15 -0.04 2.15 2.13 2r8aA1 GLN 403 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 2r8aA1 GLN 403 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 2r8aA1 GLN 403 HG3 -0.03 0.03 -0.65 -0.04 2.39 1.70 2r8aA1 GLN 403 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.82 2r8aA1 GLN 403 HE22 -0.02 0.07 -0.08 -0.04 7.69 7.62 2r8aA1 PHE 404 H 0.42 0.52 0.28 -0.55 8.34 9.00 2r8aA1 PHE 404 HA 0.07 0.34 1.09 -0.75 4.62 5.37 2r8aA1 PHE 404 HB2 0.07 -0.10 0.01 -0.04 3.15 3.09 2r8aA1 PHE 404 HB3 0.10 0.03 0.24 -0.04 3.06 3.39 2r8aA1 PHE 404 HD2 0.12 0.09 -0.08 -0.04 7.28 7.38 2r8aA1 PHE 404 HE2 0.03 0.03 -0.12 -0.04 7.38 7.27 2r8aA1 PHE 404 HZ -0.39 -0.03 -0.08 -0.04 7.32 6.78 2r8aA1 GLU 405 H 0.25 0.20 0.27 -0.55 8.60 8.78 2r8aA1 GLU 405 HA 0.10 0.19 0.87 -0.75 4.29 4.70 2r8aA1 GLU 405 HB2 0.08 0.02 -0.19 -0.04 2.09 1.96 2r8aA1 GLU 405 HB3 0.09 -0.12 0.08 -0.04 1.99 1.99 2r8aA1 GLU 405 HG2 0.05 -0.07 -0.12 -0.04 2.34 2.17 2r8aA1 GLU 405 HG3 0.06 0.41 0.16 -0.04 2.34 2.92 2r8aA1 SER 406 H 0.05 0.29 0.11 -0.55 8.46 8.36 2r8aA1 SER 406 HA 0.03 0.36 1.24 -0.75 4.49 5.36 2r8aA1 SER 406 HB2 -0.00 -0.05 -0.08 -0.04 3.95 3.78 2r8aA1 SER 406 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 2r8aA1 GLU 407 H 0.00 0.48 0.35 -0.55 8.60 8.89 2r8aA1 GLU 407 HA -0.00 0.17 0.83 -0.75 4.29 4.54 2r8aA1 GLU 407 HB2 0.02 -0.02 0.15 -0.04 2.09 2.19 2r8aA1 GLU 407 HB3 0.02 -0.01 0.05 -0.04 1.99 2.02 2r8aA1 GLU 407 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 2r8aA1 GLU 407 HG3 -0.00 0.02 -0.32 -0.04 2.34 1.99 2r8aA1 GLY 408 H -0.02 0.12 0.05 -0.55 8.43 8.04 2r8aA1 GLY 408 HA2 -0.04 0.44 0.59 -0.51 4.01 4.48 2r8aA1 GLY 408 HA3 -0.07 0.05 0.49 -0.51 4.01 3.97 2r8aA1 LYS 409 H -0.05 0.19 0.23 -0.55 8.42 8.23 2r8aA1 LYS 409 HA -0.26 0.20 0.97 -0.75 4.32 4.47 2r8aA1 LYS 409 HB2 -0.25 0.06 0.31 -0.04 1.87 1.95 2r8aA1 LYS 409 HB3 0.01 -0.10 0.17 -0.04 1.79 1.83 2r8aA1 LYS 409 HG2 0.04 -0.04 0.10 -0.04 1.46 1.52 2r8aA1 LYS 409 HG3 0.07 0.05 -0.10 -0.04 1.46 1.44 2r8aA1 LYS 409 HD2 0.18 0.00 0.00 -0.04 1.69 1.83 2r8aA1 LYS 409 HD3 0.31 0.01 0.03 -0.04 1.68 1.99 2r8aA1 LYS 409 HE2 0.12 -0.00 0.02 -0.04 2.99 3.09 2r8aA1 LYS 409 HE3 0.13 -0.02 0.05 -0.04 2.99 3.10 2r8aA1 ALA 410 H -0.59 0.35 0.37 -0.55 8.40 7.98 2r8aA1 ALA 410 HA -0.06 0.11 0.52 -0.75 4.34 4.15 2r8aA1 ALA 410 HB3 -0.23 0.04 -0.04 -0.04 1.41 1.15 2r8aA1 TRP 411 H 0.16 0.75 0.40 -0.55 7.97 8.73 2r8aA1 TRP 411 HA 0.06 0.23 1.25 -0.75 4.62 5.41 2r8aA1 TRP 411 HB2 0.05 0.04 0.19 -0.04 3.23 3.47 2r8aA1 TRP 411 HB3 0.09 -0.01 0.01 -0.04 3.23 3.28 2r8aA1 TRP 411 HD1 0.10 0.02 -0.06 -0.04 7.22 7.25 2r8aA1 TRP 411 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 2r8aA1 TRP 411 HE3 0.12 0.03 0.01 -0.04 7.59 7.71 2r8aA1 TRP 411 HZ2 -0.24 -0.02 -0.00 -0.04 7.44 7.13 2r8aA1 TRP 411 HZ3 0.08 -0.02 -0.04 -0.04 7.13 7.11 2r8aA1 TRP 411 HH2 -0.08 -0.01 -0.01 -0.04 7.19 7.05 2r8aA1 LEU 412 H 0.34 0.52 0.41 -0.55 8.37 9.10 2r8aA1 LEU 412 HA 0.11 0.30 1.18 -0.75 4.35 5.18 2r8aA1 LEU 412 HB2 0.05 -0.03 0.16 -0.04 1.64 1.78 2r8aA1 LEU 412 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.56 2r8aA1 LEU 412 HG -0.15 -0.02 -0.16 -0.04 1.64 1.27 2r8aA1 LEU 412 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2r8aA1 LEU 412 HD23 -0.22 0.01 -0.50 -0.04 0.89 0.15 2r8aA1 PHE 413 H 0.28 0.64 0.41 -0.55 8.34 9.12 2r8aA1 PHE 413 HA 0.12 0.25 1.11 -0.75 4.62 5.35 2r8aA1 PHE 413 HB2 0.18 -0.01 0.09 -0.04 3.15 3.36 2r8aA1 PHE 413 HB3 0.29 -0.04 0.22 -0.04 3.06 3.49 2r8aA1 PHE 413 HD2 0.10 -0.04 -0.04 -0.04 7.28 7.26 2r8aA1 PHE 413 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.33 2r8aA1 PHE 413 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 2r8aA1 GLY 414 H -0.79 0.54 0.43 -0.55 8.43 8.07 2r8aA1 GLY 414 HA2 -0.23 0.26 1.13 -0.51 4.01 4.66 2r8aA1 GLY 414 HA3 -0.21 -0.03 0.37 -0.51 4.01 3.63 2r8aA1 THR 415 H -0.21 0.62 0.46 -0.55 8.28 8.60 2r8aA1 THR 415 HA -0.29 0.48 1.25 -0.75 4.39 5.07 2r8aA1 THR 415 HB -0.05 -0.07 0.12 -0.04 4.32 4.28 2r8aA1 THR 415 HG23 -0.53 0.02 0.01 -0.04 1.22 0.67 2r8aA1 ASN 416 H -0.38 0.60 0.46 -0.55 8.53 8.67 2r8aA1 ASN 416 HA -0.09 0.33 0.94 -0.75 4.76 5.18 2r8aA1 ASN 416 HB2 -0.13 -0.17 -0.13 -0.04 2.88 2.41 2r8aA1 ASN 416 HB3 -0.09 -0.02 -0.12 -0.04 2.79 2.52 2r8aA1 ASN 416 HD21 0.00 0.01 -0.44 -0.04 7.03 6.56 2r8aA1 ASN 416 HD22 -0.04 -0.04 -0.20 -0.04 7.74 7.41 2r8aA1 PHE 417 H 0.23 0.64 0.49 -0.55 8.34 9.15 2r8aA1 PHE 417 HA 0.11 0.19 1.14 -0.75 4.62 5.31 2r8aA1 PHE 417 HB2 0.13 -0.02 0.15 -0.04 3.15 3.38 2r8aA1 PHE 417 HB3 0.15 0.03 0.13 -0.04 3.06 3.33 2r8aA1 PHE 417 HD2 0.13 0.06 0.03 -0.04 7.28 7.45 2r8aA1 PHE 417 HE2 0.11 0.00 -0.04 -0.04 7.38 7.40 2r8aA1 PHE 417 HZ 0.11 0.00 -0.04 -0.04 7.32 7.35 2r8aA1 ASN 418 H 0.22 0.76 0.53 -0.55 8.53 9.48 2r8aA1 ASN 418 HA 0.19 0.28 1.24 -0.75 4.76 5.72 2r8aA1 ASN 418 HB2 0.05 0.05 0.01 -0.04 2.88 2.95 2r8aA1 ASN 418 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 2r8aA1 ASN 418 HD21 -0.06 -0.05 -0.23 -0.04 7.03 6.65 2r8aA1 ASN 418 HD22 -0.05 -0.02 -0.20 -0.04 7.74 7.43 2r8aA1 TYR 419 H 0.31 0.63 0.49 -0.55 8.29 9.16 2r8aA1 TYR 419 HA 0.13 0.32 1.05 -0.75 4.56 5.31 2r8aA1 TYR 419 HB2 0.21 -0.05 -0.10 -0.04 3.06 3.07 2r8aA1 TYR 419 HB3 0.31 -0.05 0.06 -0.04 2.98 3.25 2r8aA1 TYR 419 HD2 0.38 -0.07 -0.12 -0.04 7.15 7.30 2r8aA1 TYR 419 HE2 0.12 -0.09 -0.05 -0.04 6.85 6.80 2r8aA1 ALA 420 H -0.58 0.35 0.35 -0.55 8.40 7.97 2r8aA1 ALA 420 HA -0.37 0.26 1.09 -0.75 4.34 4.56 2r8aA1 ALA 420 HB3 -0.17 -0.03 0.16 -0.04 1.41 1.33 2r8aA1 PHE 421 H -0.25 0.45 0.12 -0.55 8.34 8.11 2r8aA1 PHE 421 HA -0.13 0.19 0.63 -0.75 4.62 4.56 2r8aA1 PHE 421 HB2 0.05 0.04 0.13 -0.04 3.15 3.32 2r8aA1 PHE 421 HB3 0.07 -0.02 0.07 -0.04 3.06 3.14 2r8aA1 PHE 421 HD2 0.10 0.03 -0.34 -0.04 7.28 7.03 2r8aA1 PHE 421 HE2 0.50 -0.02 -0.14 -0.04 7.38 7.68 2r8aA1 PHE 421 HZ 0.19 -0.03 -0.11 -0.04 7.32 7.33