============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. PHE 3 1.000 75.537 37.868 16.231 -99.200 -91.000 PHE 5 1.000 75.982 41.824 22.758 -99.200 -91.000 PHE 9 1.000 74.865 44.309 26.966 -99.200 -91.000 TRP 11 1.040 79.916 42.456 28.316 -99.200 -91.000 TRP6 11 1.020 78.261 41.052 27.379 -99.200 -91.000 TYR 18 0.840 70.937 27.690 51.946 -99.200 -91.000 TRP 34 1.040 65.538 27.948 50.286 -99.200 -91.000 TRP6 34 1.020 65.080 26.246 48.699 -99.200 -91.000 PHE 37 1.000 61.916 22.829 50.558 -99.200 -91.000 HIS 56 0.900 81.854 34.011 47.616 -99.200 -91.000 PHE 57 1.000 81.696 33.086 56.771 -99.200 -91.000 HIS 58 0.900 85.344 29.525 56.057 -99.200 -91.000 HIS 59 0.900 87.468 28.210 49.521 -99.200 -91.000 PHE 60 1.000 85.881 37.668 51.788 -99.200 -91.000 PHE 72 1.000 82.768 37.594 34.262 -99.200 -91.000 HIS 74 0.900 78.988 46.251 35.590 -99.200 -91.000 TYR 75 0.840 79.846 38.614 42.903 -99.200 -91.000 PHE 77 1.000 77.286 41.312 47.047 -99.200 -91.000 TRP 81 1.040 66.152 39.178 56.846 -99.200 -91.000 TRP6 81 1.020 64.109 39.452 55.698 -99.200 -91.000 PHE 98 1.000 80.885 36.834 53.725 -99.200 -91.000 TYR 99 0.840 76.826 39.464 53.157 -99.200 -91.000 HIS 101 0.900 86.246 42.193 56.759 -99.200 -91.000 TYR 118 0.840 63.635 36.940 50.360 -99.200 -91.000 HIS 119 0.900 68.742 34.672 44.693 -99.200 -91.000 TRP 120 1.040 64.433 33.120 45.917 -99.200 -91.000 TRP6 120 1.020 64.676 31.393 44.337 -99.200 -91.000 TRP 125 1.040 64.692 35.494 63.198 -99.200 -91.000 TRP6 125 1.020 63.336 37.465 63.339 -99.200 -91.000 TRP 132 1.040 58.469 35.835 52.358 -99.200 -91.000 TRP6 132 1.020 58.964 38.140 52.543 -99.200 -91.000 HIS 140 0.900 59.988 40.928 61.971 -99.200 -91.000 PHE 141 1.000 62.947 43.766 52.241 -99.200 -91.000 TYR 144 0.840 68.098 41.926 54.698 -99.200 -91.000 PHE 152 1.000 77.512 47.212 53.609 -99.200 -91.000 TRP 158 1.040 74.764 49.182 38.698 -99.200 -91.000 TRP6 158 1.020 73.242 49.992 37.070 -99.200 -91.000 TRP 159 1.040 71.256 50.320 46.513 -99.200 -91.000 TRP6 159 1.020 71.705 49.230 48.568 -99.200 -91.000 TYR 166 0.840 56.420 31.534 39.413 -99.200 -91.000 TYR 173 0.840 55.040 30.972 52.285 -99.200 -91.000 HIS 178 0.900 61.971 26.791 44.643 -99.200 -91.000 HIS 182 0.900 53.516 26.893 55.069 -99.200 -91.000 TRP 185 1.040 47.230 26.891 44.696 -99.200 -91.000 TRP6 185 1.020 49.162 27.747 43.624 -99.200 -91.000 PHE 189 1.000 47.354 32.973 43.882 -99.200 -91.000 HIS 193 0.900 49.326 42.926 48.469 -99.200 -91.000 HIS 194 0.900 51.776 40.170 53.280 -99.200 -91.000 HIS 199 0.900 60.489 47.201 43.735 -99.200 -91.000 HIS 206 0.900 67.517 54.277 46.001 -99.200 -91.000 HIS 223 0.900 57.061 33.618 23.847 -99.200 -91.000 PHE 243 1.000 50.975 29.746 38.472 -99.200 -91.000 TRP 247 1.040 49.695 37.572 41.205 -99.200 -91.000 TRP6 247 1.020 47.333 37.827 41.110 -99.200 -91.000 PHE 248 1.000 54.518 37.025 41.031 -99.200 -91.000 PHE 253 1.000 57.199 47.630 34.514 -99.200 -91.000 TYR 257 0.840 47.959 41.664 42.842 -99.200 -91.000 TRP 264 1.040 42.053 29.994 36.648 -99.200 -91.000 TRP6 264 1.020 40.664 28.992 35.011 -99.200 -91.000 TYR 265 0.840 45.457 33.280 40.422 -99.200 -91.000 TYR 268 0.840 42.487 28.201 45.871 -99.200 -91.000 PHE 274 1.000 45.934 39.009 48.871 -99.200 -91.000 PHE 289 1.000 68.166 47.511 37.947 -99.200 -91.000 TYR 294 0.840 64.133 33.052 28.234 -99.200 -91.000 TYR 295 0.840 67.337 30.709 34.575 -99.200 -91.000 HIS 315 0.900 57.453 18.183 31.018 -99.200 -91.000 TRP 325 1.040 64.695 23.833 33.440 -99.200 -91.000 TRP6 325 1.020 65.710 25.620 34.652 -99.200 -91.000 HIS 328 0.900 62.186 28.124 20.565 -99.200 -91.000 PHE 332 1.000 66.935 36.302 27.069 -99.200 -91.000 TYR 333 0.840 63.234 39.432 18.494 -99.200 -91.000 PHE 343 1.000 54.204 43.648 31.578 -99.200 -91.000 TYR 375 0.840 71.011 28.735 27.716 -99.200 -91.000 HIS 379 0.900 69.166 31.261 25.271 -99.200 -91.000 HIS 384 0.900 73.816 42.506 17.998 -99.200 -91.000 PHE 386 1.000 64.861 44.164 23.625 -99.200 -91.000 TYR 396 0.840 73.799 37.358 29.345 -99.200 -91.000 PHE 397 1.000 74.838 41.925 36.110 -99.200 -91.000 TRP 399 1.040 72.409 30.700 37.887 -99.200 -91.000 TRP6 399 1.020 72.374 31.800 39.986 -99.200 -91.000 PHE 401 1.000 83.433 33.608 39.139 -99.200 -91.000 PHE 405 1.000 70.731 23.457 48.059 -99.200 -91.000 TRP 407 1.040 67.621 27.778 44.270 -99.200 -91.000 TRP6 407 1.020 67.938 28.814 46.393 -99.200 -91.000 TRP 409 1.040 66.470 21.088 39.550 -99.200 -91.000 TRP6 409 1.020 66.032 19.382 37.988 -99.200 -91.000 TYR 411 0.840 75.498 21.104 47.038 -99.200 -91.000 PHE 415 1.000 71.459 26.622 35.856 -99.200 -91.000 HIS 419 0.900 84.398 20.996 38.154 -99.200 -91.000 TYR 422 0.840 80.007 21.084 44.810 -99.200 -91.000 TRP 435 1.040 82.831 32.198 23.410 -99.200 -91.000 TRP6 435 1.020 80.934 33.455 23.982 -99.200 -91.000 PHE 436 1.000 79.930 35.907 29.321 -99.200 -91.000 PHE 445 1.000 78.702 36.328 20.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z1sA1 ASN 4 HA -0.33 -0.00 0.14 -0.75 4.76 3.81 2z1sA1 ASN 4 HB2 -0.05 -0.05 0.05 -0.04 2.88 2.79 2z1sA1 ASN 4 HB3 -0.02 -0.00 0.15 -0.04 2.79 2.87 2z1sA1 ASN 4 HD21 0.05 -0.03 0.00 -0.04 7.03 7.01 2z1sA1 ASN 4 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 2z1sA1 THR 5 H -0.36 0.13 0.12 -0.55 8.28 7.62 2z1sA1 THR 5 HA -0.25 0.26 0.89 -0.75 4.39 4.54 2z1sA1 THR 5 HB -0.15 -0.02 -0.02 -0.04 4.32 4.10 2z1sA1 THR 5 HG23 -0.18 -0.02 -0.07 -0.04 1.22 0.91 2z1sA1 PHE 6 H -0.28 0.20 0.02 -0.55 8.34 7.72 2z1sA1 PHE 6 HA -0.91 0.15 0.82 -0.75 4.62 3.93 2z1sA1 PHE 6 HB2 -1.25 0.09 0.14 -0.04 3.15 2.09 2z1sA1 PHE 6 HB3 -0.77 -0.02 0.03 -0.04 3.06 2.26 2z1sA1 PHE 6 HD2 -0.69 0.07 -0.10 -0.04 7.28 6.52 2z1sA1 PHE 6 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.17 2z1sA1 PHE 6 HZ -0.05 -0.07 -0.07 -0.04 7.32 7.08 2z1sA1 ILE 7 H -0.23 0.09 -0.05 -0.55 8.25 7.51 2z1sA1 ILE 7 HA 0.05 0.29 0.99 -0.75 4.18 4.77 2z1sA1 ILE 7 HB -0.05 -0.11 0.08 -0.04 1.89 1.77 2z1sA1 ILE 7 HG12 0.01 0.24 -0.07 -0.04 1.49 1.63 2z1sA1 ILE 7 HG13 -0.07 -0.17 -0.23 -0.04 1.21 0.69 2z1sA1 ILE 7 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 2z1sA1 ILE 7 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 2z1sA1 PHE 8 H 0.33 0.56 0.35 -0.55 8.34 9.02 2z1sA1 PHE 8 HA -0.07 0.09 0.75 -0.75 4.62 4.65 2z1sA1 PHE 8 HB2 0.12 0.12 0.08 -0.04 3.15 3.43 2z1sA1 PHE 8 HB3 -0.49 -0.03 0.01 -0.04 3.06 2.50 2z1sA1 PHE 8 HD2 -0.56 0.08 -0.05 -0.04 7.28 6.70 2z1sA1 PHE 8 HE2 -0.02 -0.04 -0.18 -0.04 7.38 7.10 2z1sA1 PHE 8 HZ 0.20 0.16 -0.10 -0.04 7.32 7.54 2z1sA1 PRO 9 HA 0.05 -0.00 0.39 -0.51 4.44 4.37 2z1sA1 PRO 9 HB2 0.21 -0.04 -0.02 -0.04 2.28 2.38 2z1sA1 PRO 9 HB3 0.09 -0.03 0.13 -0.04 2.02 2.17 2z1sA1 PRO 9 HG2 0.19 0.14 0.11 -0.04 2.03 2.43 2z1sA1 PRO 9 HG3 0.02 0.01 0.13 -0.04 2.03 2.15 2z1sA1 PRO 9 HD2 -0.11 0.11 0.20 -0.04 3.68 3.84 2z1sA1 PRO 9 HD3 -0.14 0.17 0.20 -0.04 3.65 3.83 2z1sA1 ALA 10 H 0.07 0.07 0.19 -0.55 8.40 8.18 2z1sA1 ALA 10 HA 0.09 0.16 0.53 -0.75 4.34 4.37 2z1sA1 ALA 10 HB3 0.06 -0.01 0.13 -0.04 1.41 1.54 2z1sA1 THR 11 H 0.09 -0.01 -0.12 -0.55 8.28 7.70 2z1sA1 THR 11 HA 0.09 0.23 0.49 -0.75 4.39 4.45 2z1sA1 THR 11 HB 0.08 0.04 0.13 -0.04 4.32 4.52 2z1sA1 THR 11 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 2z1sA1 PHE 12 H 0.17 0.23 -0.65 -0.55 8.34 7.54 2z1sA1 PHE 12 HA -0.20 0.15 0.32 -0.75 4.62 4.14 2z1sA1 PHE 12 HB2 -0.07 -0.05 -0.06 -0.04 3.15 2.93 2z1sA1 PHE 12 HB3 -0.40 0.06 -0.09 -0.04 3.06 2.58 2z1sA1 PHE 12 HD2 -1.31 0.01 -0.19 -0.04 7.28 5.74 2z1sA1 PHE 12 HE2 -0.71 0.02 -0.29 -0.04 7.38 6.36 2z1sA1 PHE 12 HZ -0.05 -0.04 -0.27 -0.04 7.32 6.92 2z1sA1 MET 13 H -1.12 0.54 0.46 -0.55 8.47 7.81 2z1sA1 MET 13 HA -0.39 0.15 0.72 -0.75 4.52 4.24 2z1sA1 MET 13 HB2 -0.76 -0.15 0.21 -0.04 2.15 1.40 2z1sA1 MET 13 HB3 -1.10 -0.07 -0.07 -0.04 2.03 0.75 2z1sA1 MET 13 HG2 -0.50 0.00 -0.04 -0.04 2.63 2.06 2z1sA1 MET 13 HG3 -0.35 0.23 0.03 -0.04 2.56 2.43 2z1sA1 MET 13 HE3 -1.70 -0.02 -0.15 -0.04 2.10 0.20 2z1sA1 TRP 14 H 0.04 0.25 0.20 -0.55 7.97 7.92 2z1sA1 TRP 14 HA 0.01 0.26 0.98 -0.75 4.62 5.12 2z1sA1 TRP 14 HB2 0.08 -0.01 0.25 -0.04 3.23 3.51 2z1sA1 TRP 14 HB3 0.19 0.01 0.08 -0.04 3.23 3.47 2z1sA1 TRP 14 HD1 0.05 0.07 0.04 -0.04 7.22 7.34 2z1sA1 TRP 14 HE1 0.02 0.08 -0.05 -0.04 10.20 10.22 2z1sA1 TRP 14 HE3 0.45 0.11 0.12 -0.04 7.59 8.23 2z1sA1 TRP 14 HZ2 -0.75 0.06 -0.17 -0.04 7.44 6.54 2z1sA1 TRP 14 HZ3 -0.06 -0.08 -0.07 -0.04 7.13 6.88 2z1sA1 TRP 14 HH2 -1.17 -0.02 -0.12 -0.04 7.19 5.84 2z1sA1 GLY 15 H -0.04 0.57 0.29 -0.55 8.43 8.71 2z1sA1 GLY 15 HA2 0.22 0.23 0.88 -0.51 4.01 4.83 2z1sA1 GLY 15 HA3 -0.61 -0.02 0.23 -0.51 4.01 3.11 2z1sA1 THR 16 H -0.05 0.36 0.29 -0.55 8.28 8.33 2z1sA1 THR 16 HA 0.02 0.25 0.59 -0.75 4.39 4.50 2z1sA1 THR 16 HB -0.07 -0.13 0.10 -0.04 4.32 4.18 2z1sA1 THR 16 HG23 -0.67 0.02 -0.05 -0.04 1.22 0.47 2z1sA1 SER 17 H 0.02 0.38 0.20 -0.55 8.46 8.52 2z1sA1 SER 17 HA -0.02 0.43 1.11 -0.75 4.49 5.27 2z1sA1 SER 17 HB2 0.44 -0.19 -0.03 -0.04 3.95 4.13 2z1sA1 SER 17 HB3 0.14 0.06 0.10 -0.04 3.93 4.19 2z1sA1 THR 18 H -0.05 0.66 0.37 -0.55 8.28 8.71 2z1sA1 THR 18 HA -0.41 0.08 0.45 -0.75 4.39 3.76 2z1sA1 THR 18 HB -0.12 -0.13 0.16 -0.04 4.32 4.19 2z1sA1 THR 18 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2z1sA1 SER 19 H -0.05 0.30 0.15 -0.55 8.46 8.31 2z1sA1 SER 19 HA -0.09 0.11 0.68 -0.75 4.49 4.43 2z1sA1 SER 19 HB2 -1.00 0.20 -0.12 -0.04 3.95 2.99 2z1sA1 SER 19 HB3 -0.08 0.01 -0.09 -0.04 3.93 3.72 2z1sA1 SER 20 H 0.09 0.20 0.06 -0.55 8.46 8.26 2z1sA1 SER 20 HA 0.20 0.12 0.26 -0.75 4.49 4.32 2z1sA1 SER 20 HB2 0.29 0.04 -0.07 -0.04 3.95 4.17 2z1sA1 SER 20 HB3 0.37 0.22 -0.01 -0.04 3.93 4.47 2z1sA1 TYR 21 H 0.17 0.11 -0.10 -0.55 8.29 7.91 2z1sA1 TYR 21 HA 0.01 0.14 0.38 -0.75 4.56 4.33 2z1sA1 TYR 21 HB2 0.11 -0.04 0.07 -0.04 3.06 3.16 2z1sA1 TYR 21 HB3 -0.05 0.06 0.02 -0.04 2.98 2.97 2z1sA1 TYR 21 HD2 -0.14 0.05 -0.09 -0.04 7.15 6.93 2z1sA1 TYR 21 HE2 -0.29 0.05 -0.08 -0.04 6.85 6.49 2z1sA1 GLN 22 H -0.17 0.07 -0.31 -0.55 8.47 7.51 2z1sA1 GLN 22 HA -0.30 0.09 0.40 -0.75 4.36 3.79 2z1sA1 GLN 22 HB2 -0.18 -0.01 -0.01 -0.04 2.15 1.90 2z1sA1 GLN 22 HB3 -0.26 0.03 -0.02 -0.04 2.02 1.73 2z1sA1 GLN 22 HG2 -1.49 0.11 0.03 -0.04 2.40 1.01 2z1sA1 GLN 22 HG3 -0.68 -0.16 -0.02 -0.04 2.39 1.49 2z1sA1 GLN 22 HE21 0.09 -0.03 -0.13 -0.04 6.97 6.86 2z1sA1 GLN 22 HE22 -0.64 0.46 -0.04 -0.04 7.69 7.43 2z1sA1 ILE 23 H -0.08 0.24 -0.24 -0.55 8.25 7.63 2z1sA1 ILE 23 HA -0.01 0.12 1.08 -0.75 4.18 4.61 2z1sA1 ILE 23 HB -0.03 0.01 0.05 -0.04 1.89 1.89 2z1sA1 ILE 23 HG12 -0.10 -0.02 -0.22 -0.04 1.49 1.11 2z1sA1 ILE 23 HG13 -0.32 0.03 -0.09 -0.04 1.21 0.79 2z1sA1 ILE 23 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.62 2z1sA1 ILE 23 HD13 -0.03 -0.06 -0.01 -0.04 0.88 0.74 2z1sA1 GLU 24 H 0.01 0.52 0.13 -0.55 8.60 8.71 2z1sA1 GLU 24 HA 0.23 -0.11 0.04 -0.75 4.29 3.69 2z1sA1 GLU 24 HB2 0.08 0.28 0.22 -0.04 2.09 2.62 2z1sA1 GLU 24 HB3 0.02 0.18 -0.10 -0.04 1.99 2.04 2z1sA1 GLU 24 HG2 0.32 0.03 -0.10 -0.04 2.34 2.55 2z1sA1 GLU 24 HG3 0.37 -0.08 -0.02 -0.04 2.34 2.57 2z1sA1 GLY 25 H -0.13 0.14 -0.18 -0.55 8.43 7.72 2z1sA1 GLY 25 HA2 -0.13 0.09 0.23 -0.51 4.01 3.69 2z1sA1 GLY 25 HA3 -0.03 0.19 0.66 -0.51 4.01 4.32 2z1sA1 GLY 26 H -0.03 0.13 0.21 -0.55 8.43 8.19 2z1sA1 GLY 26 HA2 -0.15 -0.01 0.33 -0.51 4.01 3.67 2z1sA1 GLY 26 HA3 -0.62 0.13 0.43 -0.51 4.01 3.43 2z1sA1 THR 27 H -0.11 -0.03 -0.16 -0.55 8.28 7.43 2z1sA1 THR 27 HA -0.08 0.18 0.29 -0.75 4.39 4.03 2z1sA1 THR 27 HB 0.03 0.03 -0.09 -0.04 4.32 4.25 2z1sA1 THR 27 HG23 -0.06 -0.05 -0.16 -0.04 1.22 0.91 2z1sA1 ASP 28 H -0.06 -0.00 -0.14 -0.55 8.40 7.65 2z1sA1 ASP 28 HA -0.03 0.41 0.80 -0.75 4.63 5.06 2z1sA1 ASP 28 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 2z1sA1 ASP 28 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 2z1sA1 GLU 29 H -0.20 0.31 -0.69 -0.55 8.60 7.47 2z1sA1 GLU 29 HA -0.05 0.16 0.88 -0.75 4.29 4.52 2z1sA1 GLU 29 HB2 -0.37 -0.07 0.03 -0.04 2.09 1.63 2z1sA1 GLU 29 HB3 -0.21 0.07 -0.02 -0.04 1.99 1.79 2z1sA1 GLU 29 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 2z1sA1 GLU 29 HG3 -0.01 -0.07 -0.14 -0.04 2.34 2.08 2z1sA1 GLY 30 H 0.00 0.16 0.14 -0.55 8.43 8.19 2z1sA1 GLY 30 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2z1sA1 GLY 30 HA3 0.06 0.11 0.23 -0.51 4.01 3.90 2z1sA1 GLY 31 H 0.00 0.12 -0.27 -0.55 8.43 7.74 2z1sA1 GLY 31 HA2 0.02 0.01 0.22 -0.51 4.01 3.76 2z1sA1 GLY 31 HA3 0.04 0.06 0.47 -0.51 4.01 4.08 2z1sA1 ARG 32 H -0.02 0.24 -0.59 -0.55 8.46 7.54 2z1sA1 ARG 32 HA 0.08 0.12 0.31 -0.75 4.34 4.09 2z1sA1 ARG 32 HB2 -0.03 -0.04 0.05 -0.04 1.90 1.84 2z1sA1 ARG 32 HB3 -0.07 0.13 0.01 -0.04 1.80 1.83 2z1sA1 ARG 32 HG2 0.05 0.13 -0.27 -0.04 1.67 1.54 2z1sA1 ARG 32 HG3 0.10 -0.20 -0.29 -0.04 1.67 1.24 2z1sA1 ARG 32 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.13 2z1sA1 ARG 32 HD3 -0.04 0.05 0.06 -0.04 3.22 3.24 2z1sA1 THR 33 H 0.10 0.19 0.17 -0.55 8.28 8.20 2z1sA1 THR 33 HA 0.05 0.21 0.89 -0.75 4.39 4.80 2z1sA1 THR 33 HB 0.10 -0.04 0.19 -0.04 4.32 4.52 2z1sA1 THR 33 HG23 0.04 0.05 -0.02 -0.04 1.22 1.26 2z1sA1 PRO 34 HA 0.07 -0.03 0.39 -0.51 4.44 4.36 2z1sA1 PRO 34 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 2z1sA1 PRO 34 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2z1sA1 PRO 34 HG2 0.03 0.07 0.06 -0.04 2.03 2.15 2z1sA1 PRO 34 HG3 0.04 0.06 0.03 -0.04 2.03 2.11 2z1sA1 PRO 34 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 2z1sA1 PRO 34 HD3 0.05 0.21 0.23 -0.04 3.65 4.09 2z1sA1 SER 35 H 0.08 0.08 0.21 -0.55 8.46 8.28 2z1sA1 SER 35 HA -0.04 0.18 0.86 -0.75 4.49 4.73 2z1sA1 SER 35 HB2 0.07 0.02 -0.06 -0.04 3.95 3.94 2z1sA1 SER 35 HB3 0.10 0.12 0.08 -0.04 3.93 4.18 2z1sA1 ILE 36 H -0.06 0.72 0.18 -0.55 8.25 8.54 2z1sA1 ILE 36 HA -0.12 0.11 0.49 -0.75 4.18 3.90 2z1sA1 ILE 36 HB -0.31 0.00 0.09 -0.04 1.89 1.63 2z1sA1 ILE 36 HG12 0.03 -0.03 0.19 -0.04 1.49 1.64 2z1sA1 ILE 36 HG13 -0.14 -0.05 0.03 -0.04 1.21 1.01 2z1sA1 ILE 36 HG23 -0.20 0.07 -0.02 -0.04 0.93 0.73 2z1sA1 ILE 36 HD13 -0.15 0.02 -0.14 -0.04 0.88 0.57 2z1sA1 TRP 37 H 0.09 0.05 -0.29 -0.55 7.97 7.28 2z1sA1 TRP 37 HA 0.08 0.13 0.45 -0.75 4.62 4.53 2z1sA1 TRP 37 HB2 -0.73 -0.05 0.04 -0.04 3.23 2.45 2z1sA1 TRP 37 HB3 -0.29 0.05 -0.03 -0.04 3.23 2.93 2z1sA1 TRP 37 HD1 0.01 0.04 0.03 -0.04 7.22 7.26 2z1sA1 TRP 37 HE1 -0.15 0.09 0.03 -0.04 10.20 10.14 2z1sA1 TRP 37 HE3 0.63 0.02 -0.04 -0.04 7.59 8.15 2z1sA1 TRP 37 HZ2 -0.94 0.07 0.02 -0.04 7.44 6.55 2z1sA1 TRP 37 HZ3 0.59 0.13 -0.17 -0.04 7.13 7.64 2z1sA1 TRP 37 HH2 -0.38 0.10 0.08 -0.04 7.19 6.95 2z1sA1 ASP 38 H 0.04 0.15 -0.19 -0.55 8.40 7.85 2z1sA1 ASP 38 HA 0.17 0.05 0.50 -0.75 4.63 4.59 2z1sA1 ASP 38 HB2 0.07 0.09 0.11 -0.04 2.71 2.94 2z1sA1 ASP 38 HB3 0.09 0.09 -0.00 -0.04 2.70 2.83 2z1sA1 THR 39 H 0.02 0.20 -0.24 -0.55 8.28 7.72 2z1sA1 THR 39 HA 0.01 0.12 0.58 -0.75 4.39 4.35 2z1sA1 THR 39 HB -0.03 0.13 0.11 -0.04 4.32 4.49 2z1sA1 THR 39 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 2z1sA1 PHE 40 H 0.05 0.43 0.05 -0.55 8.34 8.31 2z1sA1 PHE 40 HA -0.16 0.13 0.27 -0.75 4.62 4.10 2z1sA1 PHE 40 HB2 -0.46 -0.02 0.10 -0.04 3.15 2.72 2z1sA1 PHE 40 HB3 -0.44 -0.14 0.14 -0.04 3.06 2.58 2z1sA1 PHE 40 HD2 -0.30 0.03 -0.27 -0.04 7.28 6.69 2z1sA1 PHE 40 HE2 -0.07 0.12 -0.19 -0.04 7.38 7.20 2z1sA1 PHE 40 HZ -0.10 0.16 -0.29 -0.04 7.32 7.05 2z1sA1 CYS 41 H 0.21 0.47 -0.19 -0.55 8.50 8.45 2z1sA1 CYS 41 HA 0.07 0.03 0.29 -0.75 4.58 4.21 2z1sA1 CYS 41 HB2 0.25 0.23 0.19 -0.04 2.97 3.61 2z1sA1 CYS 41 HB3 0.40 -0.02 0.17 -0.04 2.97 3.48 2z1sA1 GLN 42 H -0.05 0.34 -0.88 -0.55 8.47 7.34 2z1sA1 GLN 42 HA -0.02 0.09 0.42 -0.75 4.36 4.09 2z1sA1 GLN 42 HB2 -0.02 0.27 0.09 -0.04 2.15 2.45 2z1sA1 GLN 42 HB3 -0.02 -0.08 0.01 -0.04 2.02 1.89 2z1sA1 GLN 42 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2z1sA1 GLN 42 HG3 0.02 0.10 -0.03 -0.04 2.39 2.44 2z1sA1 GLN 42 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 2z1sA1 GLN 42 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2z1sA1 ILE 43 H -0.20 0.43 -0.13 -0.55 8.25 7.80 2z1sA1 ILE 43 HA -0.10 0.07 0.57 -0.75 4.18 3.96 2z1sA1 ILE 43 HB -0.38 0.10 0.15 -0.04 1.89 1.72 2z1sA1 ILE 43 HG12 -0.09 -0.04 0.02 -0.04 1.49 1.34 2z1sA1 ILE 43 HG13 -0.12 -0.00 0.02 -0.04 1.21 1.07 2z1sA1 ILE 43 HG23 -0.13 0.00 -0.14 -0.04 0.93 0.62 2z1sA1 ILE 43 HD13 -0.10 -0.02 0.01 -0.04 0.88 0.73 2z1sA1 PRO 44 HA -0.06 -0.01 0.35 -0.51 4.44 4.21 2z1sA1 PRO 44 HB2 -0.05 -0.00 0.14 -0.04 2.28 2.33 2z1sA1 PRO 44 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.02 2z1sA1 PRO 44 HG2 -0.04 -0.01 0.12 -0.04 2.03 2.06 2z1sA1 PRO 44 HG3 -0.04 0.08 0.14 -0.04 2.03 2.17 2z1sA1 PRO 44 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 2z1sA1 PRO 44 HD3 -0.06 0.29 0.39 -0.04 3.65 4.23 2z1sA1 GLY 45 H -0.06 0.11 0.16 -0.55 8.43 8.10 2z1sA1 GLY 45 HA2 -0.05 -0.06 0.27 -0.51 4.01 3.66 2z1sA1 GLY 45 HA3 -0.06 0.15 0.48 -0.51 4.01 4.07 2z1sA1 LYS 46 H -0.16 0.49 -0.15 -0.55 8.42 8.05 2z1sA1 LYS 46 HA -0.11 0.08 0.37 -0.75 4.32 3.90 2z1sA1 LYS 46 HB2 -0.56 0.20 0.02 -0.04 1.87 1.49 2z1sA1 LYS 46 HB3 -1.05 -0.10 -0.15 -0.04 1.79 0.44 2z1sA1 LYS 46 HG2 -0.33 0.02 -0.16 -0.04 1.46 0.95 2z1sA1 LYS 46 HG3 -0.92 -0.03 -0.06 -0.04 1.46 0.41 2z1sA1 LYS 46 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 2z1sA1 LYS 46 HD3 -0.11 -0.03 -0.17 -0.04 1.68 1.33 2z1sA1 LYS 46 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 2z1sA1 LYS 46 HE3 0.26 0.00 -0.03 -0.04 2.99 3.18 2z1sA1 VAL 47 H -0.06 0.14 -0.07 -0.55 8.24 7.70 2z1sA1 VAL 47 HA 0.11 0.19 0.92 -0.75 4.13 4.60 2z1sA1 VAL 47 HB 0.15 0.04 -0.02 -0.04 2.12 2.25 2z1sA1 VAL 47 HG13 0.26 0.07 -0.18 -0.04 0.97 1.07 2z1sA1 VAL 47 HG23 0.37 -0.02 -0.22 -0.04 0.95 1.04 2z1sA1 ILE 48 H -0.02 0.71 0.16 -0.55 8.25 8.55 2z1sA1 ILE 48 HA -0.02 -0.02 0.38 -0.75 4.18 3.77 2z1sA1 ILE 48 HB 0.04 0.09 -0.03 -0.04 1.89 1.96 2z1sA1 ILE 48 HG12 -0.06 -0.05 0.08 -0.04 1.49 1.42 2z1sA1 ILE 48 HG13 -0.14 0.11 0.14 -0.04 1.21 1.28 2z1sA1 ILE 48 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 2z1sA1 ILE 48 HD13 -0.07 -0.04 0.11 -0.04 0.88 0.84 2z1sA1 GLY 49 H 0.02 0.12 0.17 -0.55 8.43 8.19 2z1sA1 GLY 49 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 2z1sA1 GLY 49 HA3 0.06 0.02 0.41 -0.51 4.01 3.98 2z1sA1 GLY 50 H 0.03 0.41 -0.21 -0.55 8.43 8.12 2z1sA1 GLY 50 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2z1sA1 GLY 50 HA3 0.03 0.04 0.69 -0.51 4.01 4.26 2z1sA1 ASP 51 H 0.12 0.33 -0.27 -0.55 8.40 8.04 2z1sA1 ASP 51 HA 0.18 -0.00 0.05 -0.75 4.63 4.10 2z1sA1 ASP 51 HB2 0.22 0.01 0.01 -0.04 2.71 2.91 2z1sA1 ASP 51 HB3 0.28 -0.04 0.02 -0.04 2.70 2.91 2z1sA1 CYS 52 H 0.17 0.15 0.21 -0.55 8.50 8.48 2z1sA1 CYS 52 HA -0.11 0.22 0.83 -0.75 4.58 4.76 2z1sA1 CYS 52 HB2 0.03 0.02 0.04 -0.04 2.97 3.01 2z1sA1 CYS 52 HB3 -0.01 -0.23 0.07 -0.04 2.97 2.76 2z1sA1 GLY 53 H -0.17 0.18 0.05 -0.55 8.43 7.94 2z1sA1 GLY 53 HA2 -0.65 0.15 0.48 -0.51 4.01 3.48 2z1sA1 GLY 53 HA3 -1.14 0.01 0.31 -0.51 4.01 2.68 2z1sA1 ASP 54 H -0.09 0.10 -0.51 -0.55 8.40 7.35 2z1sA1 ASP 54 HA -0.08 -0.08 0.54 -0.75 4.63 4.26 2z1sA1 ASP 54 HB2 -0.02 0.02 0.04 -0.04 2.71 2.70 2z1sA1 ASP 54 HB3 -0.03 0.08 -0.07 -0.04 2.70 2.64 2z1sA1 VAL 55 H -0.06 -0.04 0.16 -0.55 8.24 7.76 2z1sA1 VAL 55 HA -0.01 -0.14 0.47 -0.75 4.13 3.70 2z1sA1 VAL 55 HB -0.07 0.20 0.27 -0.04 2.12 2.48 2z1sA1 VAL 55 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 2z1sA1 VAL 55 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.72 2z1sA1 ALA 56 H -0.05 0.59 -0.37 -0.55 8.40 8.01 2z1sA1 ALA 56 HA 0.08 0.06 0.24 -0.75 4.34 3.96 2z1sA1 ALA 56 HB3 -0.03 0.05 -0.16 -0.04 1.41 1.24 2z1sA1 CYS 57 H 0.06 0.18 0.23 -0.55 8.50 8.42 2z1sA1 CYS 57 HA 0.02 0.16 0.68 -0.75 4.58 4.69 2z1sA1 CYS 57 HB2 0.03 -0.09 0.03 -0.04 2.97 2.89 2z1sA1 CYS 57 HB3 -0.06 0.02 0.12 -0.04 2.97 3.00 2z1sA1 ASP 58 H 0.02 0.45 -0.13 -0.55 8.40 8.20 2z1sA1 ASP 58 HA 0.10 0.08 0.38 -0.75 4.63 4.43 2z1sA1 ASP 58 HB2 -0.01 0.04 -0.19 -0.04 2.71 2.52 2z1sA1 ASP 58 HB3 -0.26 0.19 -0.11 -0.04 2.70 2.49 2z1sA1 HIS 59 H 0.18 0.34 -0.41 -0.55 8.41 7.98 2z1sA1 HIS 59 HA 0.16 0.03 0.30 -0.75 4.63 4.36 2z1sA1 HIS 59 HB2 0.09 0.03 -0.15 -0.04 3.26 3.19 2z1sA1 HIS 59 HB3 0.15 -0.07 -0.33 -0.04 3.20 2.91 2z1sA1 HIS 59 HD2 0.32 -0.01 -0.22 -0.04 6.97 7.02 2z1sA1 HIS 59 HE1 -0.02 0.06 -0.07 -0.04 7.75 7.68 2z1sA1 PHE 60 H 0.24 0.48 -0.39 -0.55 8.34 8.12 2z1sA1 PHE 60 HA -0.26 0.05 0.46 -0.75 4.62 4.11 2z1sA1 PHE 60 HB2 -0.27 0.10 -0.12 -0.04 3.15 2.82 2z1sA1 PHE 60 HB3 -0.29 -0.07 -0.01 -0.04 3.06 2.64 2z1sA1 PHE 60 HD2 -1.27 -0.04 -0.06 -0.04 7.28 5.87 2z1sA1 PHE 60 HE2 -0.52 -0.02 -0.02 -0.04 7.38 6.78 2z1sA1 PHE 60 HZ -0.22 -0.02 -0.07 -0.04 7.32 6.96 2z1sA1 HIS 61 H 0.29 0.48 -0.07 -0.55 8.41 8.57 2z1sA1 HIS 61 HA 0.00 0.19 0.84 -0.75 4.63 4.91 2z1sA1 HIS 61 HB2 0.26 0.08 0.11 -0.04 3.26 3.67 2z1sA1 HIS 61 HB3 0.04 0.00 0.08 -0.04 3.20 3.29 2z1sA1 HIS 61 HD2 0.05 0.03 -0.00 -0.04 6.97 7.01 2z1sA1 HIS 61 HE1 0.18 -0.10 0.02 -0.04 7.75 7.80 2z1sA1 HIS 62 H 0.36 0.38 0.09 -0.55 8.41 8.69 2z1sA1 HIS 62 HA -0.05 0.15 0.70 -0.75 4.63 4.67 2z1sA1 HIS 62 HB2 0.07 0.04 -0.02 -0.04 3.26 3.31 2z1sA1 HIS 62 HB3 0.02 -0.09 0.13 -0.04 3.20 3.21 2z1sA1 HIS 62 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 2z1sA1 HIS 62 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 2z1sA1 PHE 63 H 0.08 0.31 -0.47 -0.55 8.34 7.70 2z1sA1 PHE 63 HA -0.52 -0.05 0.20 -0.75 4.62 3.50 2z1sA1 PHE 63 HB2 -0.44 -0.07 0.06 -0.04 3.15 2.66 2z1sA1 PHE 63 HB3 -0.43 0.31 0.10 -0.04 3.06 3.00 2z1sA1 PHE 63 HD2 -0.12 0.09 -0.11 -0.04 7.28 7.10 2z1sA1 PHE 63 HE2 -0.08 0.08 -0.10 -0.04 7.38 7.24 2z1sA1 PHE 63 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 2z1sA1 LYS 64 H -0.69 0.15 -0.34 -0.55 8.42 6.99 2z1sA1 LYS 64 HA -0.33 0.10 0.35 -0.75 4.32 3.69 2z1sA1 LYS 64 HB2 -0.61 0.02 0.08 -0.04 1.87 1.32 2z1sA1 LYS 64 HB3 -0.27 0.01 -0.00 -0.04 1.79 1.49 2z1sA1 LYS 64 HG2 -0.34 0.01 0.02 -0.04 1.46 1.12 2z1sA1 LYS 64 HG3 -0.26 0.02 0.00 -0.04 1.46 1.18 2z1sA1 LYS 64 HD2 -0.14 -0.02 -0.12 -0.04 1.69 1.37 2z1sA1 LYS 64 HD3 -0.13 0.01 0.03 -0.04 1.68 1.55 2z1sA1 LYS 64 HE2 -0.08 0.03 -0.03 -0.04 2.99 2.87 2z1sA1 LYS 64 HE3 -0.09 0.03 -0.01 -0.04 2.99 2.87 2z1sA1 GLU 65 H -0.15 0.17 -0.05 -0.55 8.60 8.02 2z1sA1 GLU 65 HA -0.05 0.11 0.62 -0.75 4.29 4.21 2z1sA1 GLU 65 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 2z1sA1 GLU 65 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 2z1sA1 GLU 65 HG2 -0.07 0.03 0.02 -0.04 2.34 2.28 2z1sA1 GLU 65 HG3 -0.11 -0.04 -0.01 -0.04 2.34 2.14 2z1sA1 ASP 66 H 0.02 0.49 -0.17 -0.55 8.40 8.19 2z1sA1 ASP 66 HA 0.18 0.03 0.43 -0.75 4.63 4.52 2z1sA1 ASP 66 HB2 0.17 0.09 0.03 -0.04 2.71 2.97 2z1sA1 ASP 66 HB3 0.15 -0.04 -0.09 -0.04 2.70 2.68 2z1sA1 VAL 67 H -0.06 0.55 -0.13 -0.55 8.24 8.05 2z1sA1 VAL 67 HA -0.31 -0.00 0.25 -0.75 4.13 3.31 2z1sA1 VAL 67 HB -0.13 0.03 -0.04 -0.04 2.12 1.94 2z1sA1 VAL 67 HG13 -0.13 0.05 -0.00 -0.04 0.97 0.84 2z1sA1 VAL 67 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.87 2z1sA1 GLN 68 H -0.06 0.31 -0.33 -0.55 8.47 7.84 2z1sA1 GLN 68 HA -0.03 0.09 0.57 -0.75 4.36 4.23 2z1sA1 GLN 68 HB2 -0.04 0.15 0.25 -0.04 2.15 2.46 2z1sA1 GLN 68 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 2z1sA1 GLN 68 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.35 2z1sA1 GLN 68 HG3 -0.04 0.03 0.04 -0.04 2.39 2.38 2z1sA1 GLN 68 HE21 -0.06 -0.05 -0.05 -0.04 6.97 6.77 2z1sA1 GLN 68 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 2z1sA1 LEU 69 H 0.04 0.64 -0.08 -0.55 8.37 8.42 2z1sA1 LEU 69 HA 0.10 0.01 0.46 -0.75 4.35 4.16 2z1sA1 LEU 69 HB2 0.13 0.14 0.15 -0.04 1.64 2.03 2z1sA1 LEU 69 HB3 0.39 0.06 0.03 -0.04 1.64 2.08 2z1sA1 LEU 69 HG 0.09 -0.00 0.01 -0.04 1.64 1.69 2z1sA1 LEU 69 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 2z1sA1 LEU 69 HD23 0.20 -0.02 -0.04 -0.04 0.89 0.99 2z1sA1 MET 70 H -0.08 0.43 -0.36 -0.55 8.47 7.92 2z1sA1 MET 70 HA 0.13 0.00 0.44 -0.75 4.52 4.34 2z1sA1 MET 70 HB2 -0.24 0.27 0.12 -0.04 2.15 2.27 2z1sA1 MET 70 HB3 -0.13 0.03 -0.11 -0.04 2.03 1.78 2z1sA1 MET 70 HG2 -1.15 -0.06 -0.05 -0.04 2.63 1.33 2z1sA1 MET 70 HG3 -1.34 0.05 -0.07 -0.04 2.56 1.16 2z1sA1 MET 70 HE3 -1.01 -0.01 -0.30 -0.04 2.10 0.74 2z1sA1 LYS 71 H -0.01 0.46 0.01 -0.55 8.42 8.32 2z1sA1 LYS 71 HA 0.05 0.15 0.46 -0.75 4.32 4.22 2z1sA1 LYS 71 HB2 0.00 0.04 0.20 -0.04 1.87 2.07 2z1sA1 LYS 71 HB3 0.01 0.12 0.25 -0.04 1.79 2.13 2z1sA1 LYS 71 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2z1sA1 LYS 71 HG3 0.01 -0.06 -0.15 -0.04 1.46 1.22 2z1sA1 LYS 71 HD2 0.02 -0.04 0.10 -0.04 1.69 1.73 2z1sA1 LYS 71 HD3 0.01 0.40 0.19 -0.04 1.68 2.24 2z1sA1 LYS 71 HE2 0.01 0.02 0.07 -0.04 2.99 3.05 2z1sA1 LYS 71 HE3 0.01 -0.12 0.01 -0.04 2.99 2.84 2z1sA1 GLN 72 H 0.06 0.48 -0.28 -0.55 8.47 8.18 2z1sA1 GLN 72 HA 0.03 0.06 0.32 -0.75 4.36 4.01 2z1sA1 GLN 72 HB2 0.03 -0.06 0.08 -0.04 2.15 2.16 2z1sA1 GLN 72 HB3 0.04 0.14 0.13 -0.04 2.02 2.29 2z1sA1 GLN 72 HG2 0.06 -0.06 0.01 -0.04 2.40 2.37 2z1sA1 GLN 72 HG3 0.07 0.10 -0.34 -0.04 2.39 2.18 2z1sA1 GLN 72 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2z1sA1 GLN 72 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.64 2z1sA1 LEU 73 H 0.17 0.31 -0.44 -0.55 8.37 7.86 2z1sA1 LEU 73 HA 0.07 0.02 0.64 -0.75 4.35 4.33 2z1sA1 LEU 73 HB2 0.40 0.26 0.26 -0.04 1.64 2.51 2z1sA1 LEU 73 HB3 0.48 -0.08 0.07 -0.04 1.64 2.07 2z1sA1 LEU 73 HG 0.17 -0.02 -0.00 -0.04 1.64 1.75 2z1sA1 LEU 73 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 2z1sA1 LEU 73 HD23 0.27 -0.04 -0.04 -0.04 0.89 1.03 2z1sA1 GLY 74 H 0.05 0.45 -0.47 -0.55 8.43 7.91 2z1sA1 GLY 74 HA2 -0.03 0.09 0.28 -0.51 4.01 3.84 2z1sA1 GLY 74 HA3 -0.13 -0.00 0.36 -0.51 4.01 3.73 2z1sA1 PHE 75 H 0.18 0.35 -0.10 -0.55 8.34 8.21 2z1sA1 PHE 75 HA 0.11 0.15 0.87 -0.75 4.62 4.99 2z1sA1 PHE 75 HB2 -0.01 -0.07 -0.12 -0.04 3.15 2.91 2z1sA1 PHE 75 HB3 0.05 0.02 -0.08 -0.04 3.06 3.01 2z1sA1 PHE 75 HD2 0.12 0.07 -0.15 -0.04 7.28 7.28 2z1sA1 PHE 75 HE2 0.15 -0.00 -0.13 -0.04 7.38 7.36 2z1sA1 PHE 75 HZ -0.09 -0.08 -0.07 -0.04 7.32 7.04 2z1sA1 LEU 76 H 0.25 0.24 0.23 -0.55 8.37 8.54 2z1sA1 LEU 76 HA 0.05 0.25 0.93 -0.75 4.35 4.83 2z1sA1 LEU 76 HB2 0.11 0.05 0.10 -0.04 1.64 1.85 2z1sA1 LEU 76 HB3 0.24 -0.01 0.17 -0.04 1.64 2.00 2z1sA1 LEU 76 HG -0.40 -0.08 -0.07 -0.04 1.64 1.05 2z1sA1 LEU 76 HD13 -0.03 -0.01 0.16 -0.04 0.93 1.01 2z1sA1 LEU 76 HD23 0.11 0.00 0.03 -0.04 0.89 0.99 2z1sA1 HIS 77 H 0.28 0.29 0.22 -0.55 8.41 8.66 2z1sA1 HIS 77 HA 0.13 0.32 1.01 -0.75 4.63 5.33 2z1sA1 HIS 77 HB2 -0.25 -0.04 -0.15 -0.04 3.26 2.78 2z1sA1 HIS 77 HB3 0.08 -0.01 -0.13 -0.04 3.20 3.10 2z1sA1 HIS 77 HD2 -0.05 0.03 -0.14 -0.04 6.97 6.77 2z1sA1 HIS 77 HE1 0.00 0.09 -0.04 -0.04 7.75 7.76 2z1sA1 TYR 78 H 0.29 0.59 0.12 -0.55 8.29 8.75 2z1sA1 TYR 78 HA 0.09 0.16 0.88 -0.75 4.56 4.93 2z1sA1 TYR 78 HB2 -0.02 0.06 -0.17 -0.04 3.06 2.89 2z1sA1 TYR 78 HB3 0.10 -0.02 -0.05 -0.04 2.98 2.97 2z1sA1 TYR 78 HD2 -0.03 0.05 -0.11 -0.04 7.15 7.02 2z1sA1 TYR 78 HE2 -0.18 -0.07 -0.23 -0.04 6.85 6.34 2z1sA1 ARG 79 H -0.04 0.65 0.29 -0.55 8.46 8.82 2z1sA1 ARG 79 HA -0.24 0.25 1.00 -0.75 4.34 4.60 2z1sA1 ARG 79 HB2 -0.40 0.02 -0.06 -0.04 1.90 1.42 2z1sA1 ARG 79 HB3 -0.12 -0.07 0.15 -0.04 1.80 1.71 2z1sA1 ARG 79 HG2 -0.18 -0.06 -0.29 -0.04 1.67 1.10 2z1sA1 ARG 79 HG3 -0.28 0.11 -0.11 -0.04 1.67 1.34 2z1sA1 ARG 79 HD2 -0.23 -0.03 -0.20 -0.04 3.22 2.73 2z1sA1 ARG 79 HD3 -0.60 0.03 -0.14 -0.04 3.22 2.47 2z1sA1 PHE 80 H -0.62 0.58 0.34 -0.55 8.34 8.09 2z1sA1 PHE 80 HA -0.25 0.06 0.66 -0.75 4.62 4.33 2z1sA1 PHE 80 HB2 -0.05 -0.09 0.03 -0.04 3.15 2.99 2z1sA1 PHE 80 HB3 -0.67 0.02 -0.21 -0.04 3.06 2.16 2z1sA1 PHE 80 HD2 -0.18 0.10 -0.22 -0.04 7.28 6.93 2z1sA1 PHE 80 HE2 -0.15 0.00 -0.15 -0.04 7.38 7.04 2z1sA1 PHE 80 HZ -0.22 0.03 -0.13 -0.04 7.32 6.96 2z1sA1 SER 81 H 0.19 0.06 0.13 -0.55 8.46 8.29 2z1sA1 SER 81 HA -0.10 0.31 1.06 -0.75 4.49 5.01 2z1sA1 SER 81 HB2 0.15 0.14 0.01 -0.04 3.95 4.20 2z1sA1 SER 81 HB3 0.14 0.09 -0.03 -0.04 3.93 4.09 2z1sA1 VAL 82 H 0.09 0.61 0.25 -0.55 8.24 8.64 2z1sA1 VAL 82 HA -0.39 0.11 0.77 -0.75 4.13 3.87 2z1sA1 VAL 82 HB 0.09 0.12 0.13 -0.04 2.12 2.41 2z1sA1 VAL 82 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.77 2z1sA1 VAL 82 HG23 -0.47 0.01 -0.13 -0.04 0.95 0.33 2z1sA1 ALA 83 H 0.46 0.22 0.11 -0.55 8.40 8.64 2z1sA1 ALA 83 HA 0.31 0.02 0.71 -0.75 4.34 4.63 2z1sA1 ALA 83 HB3 0.34 0.01 0.10 -0.04 1.41 1.81 2z1sA1 TRP 84 H 0.37 0.22 0.26 -0.55 7.97 8.28 2z1sA1 TRP 84 HA -0.51 0.08 0.41 -0.75 4.62 3.84 2z1sA1 TRP 84 HB2 -0.28 0.08 0.21 -0.04 3.23 3.19 2z1sA1 TRP 84 HB3 -0.05 0.13 0.23 -0.04 3.23 3.50 2z1sA1 TRP 84 HD1 -0.18 -0.15 0.01 -0.04 7.22 6.86 2z1sA1 TRP 84 HE1 0.03 0.03 0.01 -0.04 10.20 10.22 2z1sA1 TRP 84 HE3 0.49 -0.06 -0.01 -0.04 7.59 7.96 2z1sA1 TRP 84 HZ2 0.05 -0.02 -0.35 -0.04 7.44 7.09 2z1sA1 TRP 84 HZ3 0.30 -0.02 -0.05 -0.04 7.13 7.32 2z1sA1 TRP 84 HH2 0.07 0.05 -0.06 -0.04 7.19 7.21 2z1sA1 PRO 85 HA 0.19 0.08 0.25 -0.51 4.44 4.45 2z1sA1 PRO 85 HB2 0.15 0.08 -0.10 -0.04 2.28 2.37 2z1sA1 PRO 85 HB3 0.10 0.16 -0.04 -0.04 2.02 2.19 2z1sA1 PRO 85 HG2 0.15 -0.07 -0.02 -0.04 2.03 2.05 2z1sA1 PRO 85 HG3 0.02 -0.02 -0.12 -0.04 2.03 1.87 2z1sA1 PRO 85 HD2 0.26 -0.13 -0.17 -0.04 3.68 3.59 2z1sA1 PRO 85 HD3 0.23 0.33 0.22 -0.04 3.65 4.39 2z1sA1 ARG 86 H 0.27 0.32 -0.31 -0.55 8.46 8.19 2z1sA1 ARG 86 HA 0.16 0.09 0.59 -0.75 4.34 4.42 2z1sA1 ARG 86 HB2 0.39 0.08 0.17 -0.04 1.90 2.49 2z1sA1 ARG 86 HB3 0.36 -0.03 -0.03 -0.04 1.80 2.06 2z1sA1 ARG 86 HG2 0.06 0.07 0.09 -0.04 1.67 1.86 2z1sA1 ARG 86 HG3 0.11 -0.05 0.04 -0.04 1.67 1.73 2z1sA1 ARG 86 HD2 0.17 -0.03 0.05 -0.04 3.22 3.37 2z1sA1 ARG 86 HD3 -0.00 0.05 0.06 -0.04 3.22 3.29 2z1sA1 ILE 87 H 0.32 0.42 -0.19 -0.55 8.25 8.24 2z1sA1 ILE 87 HA 0.28 0.13 0.75 -0.75 4.18 4.58 2z1sA1 ILE 87 HB 0.34 0.06 0.17 -0.04 1.89 2.42 2z1sA1 ILE 87 HG12 0.43 0.06 -0.16 -0.04 1.49 1.77 2z1sA1 ILE 87 HG13 0.43 0.01 -0.09 -0.04 1.21 1.52 2z1sA1 ILE 87 HG23 0.32 -0.01 -0.03 -0.04 0.93 1.18 2z1sA1 ILE 87 HD13 0.45 0.01 -0.40 -0.04 0.88 0.90 2z1sA1 MET 88 H 0.39 0.64 0.16 -0.55 8.47 9.12 2z1sA1 MET 88 HA 0.28 0.07 1.04 -0.75 4.52 5.16 2z1sA1 MET 88 HB2 0.77 -0.00 0.15 -0.04 2.15 3.03 2z1sA1 MET 88 HB3 0.69 -0.00 0.19 -0.04 2.03 2.87 2z1sA1 MET 88 HG2 0.33 0.03 -0.09 -0.04 2.63 2.86 2z1sA1 MET 88 HG3 0.40 0.01 -0.06 -0.04 2.56 2.86 2z1sA1 MET 88 HE3 0.95 0.01 0.03 -0.04 2.10 3.04 2z1sA1 PRO 89 HA 0.27 -0.02 0.29 -0.51 4.44 4.47 2z1sA1 PRO 89 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 2z1sA1 PRO 89 HB3 0.11 0.19 0.15 -0.04 2.02 2.43 2z1sA1 PRO 89 HG2 0.03 -0.04 -0.07 -0.04 2.03 1.92 2z1sA1 PRO 89 HG3 0.08 0.07 -0.04 -0.04 2.03 2.10 2z1sA1 PRO 89 HD2 0.15 0.02 -0.01 -0.04 3.68 3.79 2z1sA1 PRO 89 HD3 0.18 0.18 -0.52 -0.04 3.65 3.46 2z1sA1 ALA 90 H -0.11 0.14 -0.30 -0.55 8.40 7.58 2z1sA1 ALA 90 HA -1.51 0.07 0.41 -0.75 4.34 2.56 2z1sA1 ALA 90 HB3 -0.36 0.02 -0.01 -0.04 1.41 1.03 2z1sA1 ALA 91 H -1.16 0.14 0.07 -0.55 8.40 6.90 2z1sA1 ALA 91 HA -0.86 -0.00 0.50 -0.75 4.34 3.23 2z1sA1 ALA 91 HB3 -0.34 0.02 0.08 -0.04 1.41 1.13 2z1sA1 GLY 92 H 0.08 0.10 0.22 -0.55 8.43 8.29 2z1sA1 GLY 92 HA2 0.11 -0.00 0.31 -0.51 4.01 3.92 2z1sA1 GLY 92 HA3 0.04 0.06 0.31 -0.51 4.01 3.91 2z1sA1 ILE 93 H 0.02 0.00 -0.09 -0.55 8.25 7.63 2z1sA1 ILE 93 HA -0.00 0.27 0.72 -0.75 4.18 4.41 2z1sA1 ILE 93 HB -0.01 0.01 -0.17 -0.04 1.89 1.68 2z1sA1 ILE 93 HG12 -0.00 -0.02 -0.11 -0.04 1.49 1.31 2z1sA1 ILE 93 HG13 -0.15 0.03 -0.25 -0.04 1.21 0.80 2z1sA1 ILE 93 HG23 -0.09 0.05 -0.24 -0.04 0.93 0.61 2z1sA1 ILE 93 HD13 0.11 -0.01 0.20 -0.04 0.88 1.13 2z1sA1 ILE 94 H 0.11 -0.04 0.09 -0.55 8.25 7.87 2z1sA1 ILE 94 HA 0.14 0.16 0.47 -0.75 4.18 4.20 2z1sA1 ILE 94 HB 0.06 0.14 0.17 -0.04 1.89 2.22 2z1sA1 ILE 94 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.51 2z1sA1 ILE 94 HG13 0.08 -0.09 -0.31 -0.04 1.21 0.84 2z1sA1 ILE 94 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.85 2z1sA1 ILE 94 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 2z1sA1 ASN 95 H 0.14 0.44 0.17 -0.55 8.53 8.73 2z1sA1 ASN 95 HA 0.07 0.06 0.58 -0.75 4.76 4.72 2z1sA1 ASN 95 HB2 0.10 0.00 0.04 -0.04 2.88 2.98 2z1sA1 ASN 95 HB3 0.14 0.22 0.23 -0.04 2.79 3.34 2z1sA1 ASN 95 HD21 0.07 0.19 0.17 -0.04 7.03 7.42 2z1sA1 ASN 95 HD22 0.10 0.17 0.03 -0.04 7.74 8.00 2z1sA1 GLU 96 H 0.07 0.23 0.28 -0.55 8.60 8.63 2z1sA1 GLU 96 HA 0.09 0.09 0.32 -0.75 4.29 4.03 2z1sA1 GLU 96 HB2 0.05 0.12 0.15 -0.04 2.09 2.38 2z1sA1 GLU 96 HB3 0.05 -0.02 0.14 -0.04 1.99 2.12 2z1sA1 GLU 96 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 2z1sA1 GLU 96 HG3 0.05 -0.03 -0.09 -0.04 2.34 2.23 2z1sA1 GLU 97 H 0.07 0.10 -0.10 -0.55 8.60 8.13 2z1sA1 GLU 97 HA 0.05 0.09 0.47 -0.75 4.29 4.15 2z1sA1 GLU 97 HB2 0.06 -0.05 0.08 -0.04 2.09 2.15 2z1sA1 GLU 97 HB3 0.08 0.23 -0.05 -0.04 1.99 2.21 2z1sA1 GLU 97 HG2 0.06 0.01 0.06 -0.04 2.34 2.44 2z1sA1 GLU 97 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2z1sA1 GLY 98 H 0.12 0.22 -0.21 -0.55 8.43 8.02 2z1sA1 GLY 98 HA2 0.16 0.04 0.60 -0.51 4.01 4.30 2z1sA1 GLY 98 HA3 0.21 0.35 0.32 -0.51 4.01 4.38 2z1sA1 LEU 99 H 0.20 0.44 0.02 -0.55 8.37 8.47 2z1sA1 LEU 99 HA 0.42 0.00 0.47 -0.75 4.35 4.49 2z1sA1 LEU 99 HB2 0.14 0.10 0.13 -0.04 1.64 1.97 2z1sA1 LEU 99 HB3 0.16 0.02 0.00 -0.04 1.64 1.79 2z1sA1 LEU 99 HG 0.24 -0.01 0.02 -0.04 1.64 1.85 2z1sA1 LEU 99 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 2z1sA1 LEU 99 HD23 0.26 -0.01 -0.05 -0.04 0.89 1.05 2z1sA1 LEU 100 H 0.09 0.32 -0.50 -0.55 8.37 7.73 2z1sA1 LEU 100 HA 0.01 0.04 0.36 -0.75 4.35 4.01 2z1sA1 LEU 100 HB2 -0.04 0.09 0.15 -0.04 1.64 1.81 2z1sA1 LEU 100 HB3 -0.27 -0.04 0.05 -0.04 1.64 1.34 2z1sA1 LEU 100 HG 0.05 0.13 0.06 -0.04 1.64 1.83 2z1sA1 LEU 100 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 2z1sA1 LEU 100 HD23 0.10 -0.01 0.00 -0.04 0.89 0.94 2z1sA1 PHE 101 H 0.05 0.36 -0.35 -0.55 8.34 7.84 2z1sA1 PHE 101 HA -0.49 0.08 0.55 -0.75 4.62 4.01 2z1sA1 PHE 101 HB2 -0.26 0.03 0.14 -0.04 3.15 3.02 2z1sA1 PHE 101 HB3 -0.32 0.14 0.22 -0.04 3.06 3.06 2z1sA1 PHE 101 HD2 -1.03 0.02 0.03 -0.04 7.28 6.25 2z1sA1 PHE 101 HE2 -0.42 0.01 0.01 -0.04 7.38 6.94 2z1sA1 PHE 101 HZ -0.05 -0.04 -0.14 -0.04 7.32 7.05 2z1sA1 TYR 102 H -0.09 0.38 -0.10 -0.55 8.29 7.93 2z1sA1 TYR 102 HA -0.60 0.03 0.50 -0.75 4.56 3.74 2z1sA1 TYR 102 HB2 0.06 0.12 0.13 -0.04 3.06 3.32 2z1sA1 TYR 102 HB3 -0.20 -0.00 0.00 -0.04 2.98 2.74 2z1sA1 TYR 102 HD2 -0.01 0.06 -0.04 -0.04 7.15 7.12 2z1sA1 TYR 102 HE2 0.32 0.01 0.00 -0.04 6.85 7.14 2z1sA1 GLU 103 H 0.19 0.59 -0.07 -0.55 8.60 8.76 2z1sA1 GLU 103 HA 0.33 0.04 0.32 -0.75 4.29 4.24 2z1sA1 GLU 103 HB2 0.38 0.08 0.08 -0.04 2.09 2.58 2z1sA1 GLU 103 HB3 0.19 0.03 0.12 -0.04 1.99 2.28 2z1sA1 GLU 103 HG2 0.25 -0.02 -0.30 -0.04 2.34 2.22 2z1sA1 GLU 103 HG3 0.28 0.02 -0.00 -0.04 2.34 2.60 2z1sA1 HIS 104 H -0.00 0.52 -0.24 -0.55 8.41 8.14 2z1sA1 HIS 104 HA 0.02 0.03 0.45 -0.75 4.63 4.37 2z1sA1 HIS 104 HB2 -0.24 0.12 0.12 -0.04 3.26 3.22 2z1sA1 HIS 104 HB3 0.16 -0.08 0.03 -0.04 3.20 3.27 2z1sA1 HIS 104 HD2 0.04 -0.11 -0.03 -0.04 6.97 6.83 2z1sA1 HIS 104 HE1 0.05 -0.05 0.00 -0.04 7.75 7.71 2z1sA1 LEU 105 H -0.45 0.34 -0.44 -0.55 8.37 7.28 2z1sA1 LEU 105 HA -0.35 -0.02 0.36 -0.75 4.35 3.59 2z1sA1 LEU 105 HB2 -1.27 0.00 0.10 -0.04 1.64 0.44 2z1sA1 LEU 105 HB3 -0.63 0.08 0.25 -0.04 1.64 1.30 2z1sA1 LEU 105 HG -0.41 0.02 -0.31 -0.04 1.64 0.90 2z1sA1 LEU 105 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2z1sA1 LEU 105 HD23 -0.82 -0.03 -0.08 -0.04 0.89 -0.08 2z1sA1 LEU 106 H -0.17 0.82 -0.01 -0.55 8.37 8.47 2z1sA1 LEU 106 HA -0.03 -0.04 0.49 -0.75 4.35 4.01 2z1sA1 LEU 106 HB2 -0.02 0.16 0.14 -0.04 1.64 1.87 2z1sA1 LEU 106 HB3 0.03 -0.00 0.01 -0.04 1.64 1.63 2z1sA1 LEU 106 HG -0.11 -0.02 -0.01 -0.04 1.64 1.45 2z1sA1 LEU 106 HD13 -0.42 -0.02 -0.10 -0.04 0.93 0.34 2z1sA1 LEU 106 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2z1sA1 ASP 107 H 0.03 0.30 -0.36 -0.55 8.40 7.83 2z1sA1 ASP 107 HA 0.04 0.06 0.51 -0.75 4.63 4.48 2z1sA1 ASP 107 HB2 0.05 0.13 0.20 -0.04 2.71 3.04 2z1sA1 ASP 107 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.59 2z1sA1 GLU 108 H 0.07 0.56 -0.04 -0.55 8.60 8.64 2z1sA1 GLU 108 HA 0.00 0.01 0.50 -0.75 4.29 4.05 2z1sA1 GLU 108 HB2 0.17 0.20 0.23 -0.04 2.09 2.64 2z1sA1 GLU 108 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.92 2z1sA1 GLU 108 HG2 -0.03 -0.08 -0.03 -0.04 2.34 2.16 2z1sA1 GLU 108 HG3 -0.06 0.00 0.04 -0.04 2.34 2.29 2z1sA1 ILE 109 H 0.00 0.31 -0.32 -0.55 8.25 7.69 2z1sA1 ILE 109 HA -0.01 -0.01 0.24 -0.75 4.18 3.65 2z1sA1 ILE 109 HB 0.02 0.02 0.17 -0.04 1.89 2.07 2z1sA1 ILE 109 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.37 2z1sA1 ILE 109 HG13 -0.04 0.02 -0.07 -0.04 1.21 1.08 2z1sA1 ILE 109 HG23 0.09 0.01 -0.24 -0.04 0.93 0.75 2z1sA1 ILE 109 HD13 0.07 -0.03 -0.17 -0.04 0.88 0.71 2z1sA1 GLU 110 H 0.03 0.50 0.05 -0.55 8.60 8.63 2z1sA1 GLU 110 HA 0.03 0.12 0.57 -0.75 4.29 4.24 2z1sA1 GLU 110 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 2z1sA1 GLU 110 HB3 0.03 -0.03 0.11 -0.04 1.99 2.05 2z1sA1 GLU 110 HG2 0.04 0.03 0.12 -0.04 2.34 2.48 2z1sA1 GLU 110 HG3 0.04 -0.05 0.19 -0.04 2.34 2.48 2z1sA1 LEU 111 H 0.01 0.42 -0.43 -0.55 8.37 7.82 2z1sA1 LEU 111 HA 0.00 0.01 0.49 -0.75 4.35 4.11 2z1sA1 LEU 111 HB2 -0.00 0.18 0.25 -0.04 1.64 2.03 2z1sA1 LEU 111 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 2z1sA1 LEU 111 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 2z1sA1 LEU 111 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2z1sA1 LEU 111 HD23 -0.02 -0.04 -0.04 -0.04 0.89 0.75 2z1sA1 ALA 112 H -0.00 0.44 -0.18 -0.55 8.40 8.11 2z1sA1 ALA 112 HA -0.00 0.07 0.73 -0.75 4.34 4.38 2z1sA1 ALA 112 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 2z1sA1 GLY 113 H 0.01 0.16 -0.28 -0.55 8.43 7.77 2z1sA1 GLY 113 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 2z1sA1 GLY 113 HA3 0.01 0.07 0.61 -0.51 4.01 4.19 2z1sA1 LEU 114 H 0.02 0.35 0.09 -0.55 8.37 8.27 2z1sA1 LEU 114 HA 0.00 0.32 0.75 -0.75 4.35 4.66 2z1sA1 LEU 114 HB2 0.02 0.04 0.00 -0.04 1.64 1.66 2z1sA1 LEU 114 HB3 0.07 -0.14 -0.26 -0.04 1.64 1.27 2z1sA1 LEU 114 HG 0.05 0.22 -0.22 -0.04 1.64 1.65 2z1sA1 LEU 114 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.72 2z1sA1 LEU 114 HD23 0.05 -0.08 -0.43 -0.04 0.89 0.39 2z1sA1 ILE 115 H -0.07 0.84 0.40 -0.55 8.25 8.88 2z1sA1 ILE 115 HA 0.06 0.18 0.91 -0.75 4.18 4.58 2z1sA1 ILE 115 HB -0.41 -0.05 0.16 -0.04 1.89 1.55 2z1sA1 ILE 115 HG12 -0.17 0.15 0.02 -0.04 1.49 1.45 2z1sA1 ILE 115 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 2z1sA1 ILE 115 HG23 0.34 0.00 -0.06 -0.04 0.93 1.16 2z1sA1 ILE 115 HD13 0.03 0.02 -0.22 -0.04 0.88 0.67 2z1sA1 PRO 116 HA 0.22 0.30 0.71 -0.51 4.44 5.15 2z1sA1 PRO 116 HB2 0.15 -0.06 -0.04 -0.04 2.28 2.29 2z1sA1 PRO 116 HB3 0.29 -0.01 0.03 -0.04 2.02 2.30 2z1sA1 PRO 116 HG2 0.02 -0.08 0.14 -0.04 2.03 2.07 2z1sA1 PRO 116 HG3 0.08 0.06 0.09 -0.04 2.03 2.21 2z1sA1 PRO 116 HD2 0.10 0.09 0.30 -0.04 3.68 4.13 2z1sA1 PRO 116 HD3 0.09 0.34 0.20 -0.04 3.65 4.23 2z1sA1 MET 117 H -0.05 0.46 0.34 -0.55 8.47 8.67 2z1sA1 MET 117 HA -0.05 0.37 0.75 -0.75 4.52 4.83 2z1sA1 MET 117 HB2 -0.02 0.07 -0.13 -0.04 2.15 2.03 2z1sA1 MET 117 HB3 -0.18 -0.12 0.03 -0.04 2.03 1.71 2z1sA1 MET 117 HG2 -0.13 -0.06 -0.48 -0.04 2.63 1.92 2z1sA1 MET 117 HG3 0.08 0.08 -0.39 -0.04 2.56 2.29 2z1sA1 MET 117 HE3 -0.48 0.02 -0.27 -0.04 2.10 1.33 2z1sA1 LEU 118 H -0.42 0.44 0.23 -0.55 8.37 8.07 2z1sA1 LEU 118 HA -1.02 0.18 0.86 -0.75 4.35 3.62 2z1sA1 LEU 118 HB2 -0.69 -0.02 -0.05 -0.04 1.64 0.84 2z1sA1 LEU 118 HB3 -0.62 0.03 0.11 -0.04 1.64 1.12 2z1sA1 LEU 118 HG -0.51 -0.06 -0.15 -0.04 1.64 0.88 2z1sA1 LEU 118 HD13 -0.27 0.00 -0.10 -0.04 0.93 0.52 2z1sA1 LEU 118 HD23 -0.02 -0.00 -0.48 -0.04 0.89 0.35 2z1sA1 THR 119 H -0.34 0.63 0.47 -0.55 8.28 8.49 2z1sA1 THR 119 HA 0.03 0.39 0.87 -0.75 4.39 4.93 2z1sA1 THR 119 HB 0.03 -0.24 0.06 -0.04 4.32 4.13 2z1sA1 THR 119 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.88 2z1sA1 LEU 120 H 0.18 0.78 0.39 -0.55 8.37 9.17 2z1sA1 LEU 120 HA 0.14 -0.00 0.48 -0.75 4.35 4.22 2z1sA1 LEU 120 HB2 0.33 0.19 0.30 -0.04 1.64 2.41 2z1sA1 LEU 120 HB3 0.18 -0.09 0.03 -0.04 1.64 1.71 2z1sA1 LEU 120 HG 0.25 0.06 -0.01 -0.04 1.64 1.89 2z1sA1 LEU 120 HD13 0.07 0.00 -0.02 -0.04 0.93 0.95 2z1sA1 LEU 120 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 2z1sA1 TYR 121 H 0.36 0.57 0.15 -0.55 8.29 8.82 2z1sA1 TYR 121 HA 0.49 0.18 1.19 -0.75 4.56 5.67 2z1sA1 TYR 121 HB2 0.68 0.09 -0.11 -0.04 3.06 3.69 2z1sA1 TYR 121 HB3 0.31 0.01 0.20 -0.04 2.98 3.46 2z1sA1 TYR 121 HD2 0.58 0.10 -0.02 -0.04 7.15 7.77 2z1sA1 TYR 121 HE2 0.38 0.04 -0.14 -0.04 6.85 7.08 2z1sA1 HIS 122 H 0.08 0.19 0.01 -0.55 8.41 8.14 2z1sA1 HIS 122 HA -0.29 0.31 0.91 -0.75 4.63 4.80 2z1sA1 HIS 122 HB2 -0.06 0.08 -0.08 -0.04 3.26 3.16 2z1sA1 HIS 122 HB3 -0.06 -0.18 0.17 -0.04 3.20 3.09 2z1sA1 HIS 122 HD2 -0.08 0.11 -0.06 -0.04 6.97 6.89 2z1sA1 HIS 122 HE1 -0.97 0.02 -0.11 -0.04 7.75 6.64 2z1sA1 TRP 123 H -1.16 0.17 -0.15 -0.55 7.97 6.28 2z1sA1 TRP 123 HA -0.29 0.08 0.24 -0.75 4.62 3.89 2z1sA1 TRP 123 HB2 -0.24 0.09 0.01 -0.04 3.23 3.05 2z1sA1 TRP 123 HB3 0.09 0.02 0.09 -0.04 3.23 3.40 2z1sA1 TRP 123 HD1 -0.25 -0.05 -0.10 -0.04 7.22 6.78 2z1sA1 TRP 123 HE1 -0.22 0.66 0.07 -0.04 10.20 10.67 2z1sA1 TRP 123 HE3 -2.50 -0.04 -0.07 -0.04 7.59 4.93 2z1sA1 TRP 123 HZ2 -0.17 -0.00 -0.10 -0.04 7.44 7.12 2z1sA1 TRP 123 HZ3 -2.09 -0.01 -0.08 -0.04 7.13 4.91 2z1sA1 TRP 123 HH2 -0.17 0.01 -0.09 -0.04 7.19 6.90 2z1sA1 ASP 124 H 0.15 0.10 -0.25 -0.55 8.40 7.84 2z1sA1 ASP 124 HA 0.33 0.10 0.72 -0.75 4.63 5.02 2z1sA1 ASP 124 HB2 0.22 0.03 0.18 -0.04 2.71 3.10 2z1sA1 ASP 124 HB3 0.23 0.00 0.06 -0.04 2.70 2.96 2z1sA1 LEU 125 H 0.37 0.30 -0.31 -0.55 8.37 8.18 2z1sA1 LEU 125 HA -0.23 0.15 0.59 -0.75 4.35 4.10 2z1sA1 LEU 125 HB2 0.32 0.01 0.02 -0.04 1.64 1.95 2z1sA1 LEU 125 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.52 2z1sA1 LEU 125 HG -0.77 0.18 -0.11 -0.04 1.64 0.90 2z1sA1 LEU 125 HD13 -1.31 0.01 -0.04 -0.04 0.93 -0.45 2z1sA1 LEU 125 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.10 2z1sA1 PRO 126 HA -0.21 0.17 0.51 -0.51 4.44 4.40 2z1sA1 PRO 126 HB2 -1.40 -0.18 0.00 -0.04 2.28 0.66 2z1sA1 PRO 126 HB3 -0.26 0.19 0.03 -0.04 2.02 1.95 2z1sA1 PRO 126 HG2 -1.51 0.09 0.03 -0.04 2.03 0.60 2z1sA1 PRO 126 HG3 -0.59 0.03 -0.13 -0.04 2.03 1.30 2z1sA1 PRO 126 HD2 -1.75 0.08 0.21 -0.04 3.68 2.18 2z1sA1 PRO 126 HD3 -0.85 0.19 0.29 -0.04 3.65 3.24 2z1sA1 GLN 127 H -0.12 0.87 0.33 -0.55 8.47 9.01 2z1sA1 GLN 127 HA -0.20 -0.01 0.23 -0.75 4.36 3.62 2z1sA1 GLN 127 HB2 -0.04 0.04 -0.21 -0.04 2.15 1.90 2z1sA1 GLN 127 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 2z1sA1 GLN 127 HG2 -0.01 0.05 -0.08 -0.04 2.40 2.32 2z1sA1 GLN 127 HG3 -0.03 -0.01 -0.18 -0.04 2.39 2.13 2z1sA1 GLN 127 HE21 -0.10 0.05 -0.03 -0.04 6.97 6.85 2z1sA1 GLN 127 HE22 -0.07 -0.03 -0.06 -0.04 7.69 7.49 2z1sA1 TRP 128 H -0.05 0.19 -0.23 -0.55 7.97 7.33 2z1sA1 TRP 128 HA -0.10 0.09 0.28 -0.75 4.62 4.13 2z1sA1 TRP 128 HB2 -0.09 0.02 0.07 -0.04 3.23 3.19 2z1sA1 TRP 128 HB3 -0.08 0.08 0.09 -0.04 3.23 3.28 2z1sA1 TRP 128 HD1 -0.09 0.07 -0.04 -0.04 7.22 7.12 2z1sA1 TRP 128 HE1 -0.09 0.55 -0.01 -0.04 10.20 10.61 2z1sA1 TRP 128 HE3 -0.18 0.01 -0.27 -0.04 7.59 7.12 2z1sA1 TRP 128 HZ2 0.01 0.10 -0.10 -0.04 7.44 7.42 2z1sA1 TRP 128 HZ3 -0.45 0.03 -0.08 -0.04 7.13 6.58 2z1sA1 TRP 128 HH2 -0.21 -0.02 -0.03 -0.04 7.19 6.89 2z1sA1 ILE 129 H -1.30 0.23 -0.44 -0.55 8.25 6.19 2z1sA1 ILE 129 HA -0.72 0.07 0.38 -0.75 4.18 3.17 2z1sA1 ILE 129 HB -1.11 0.15 0.05 -0.04 1.89 0.94 2z1sA1 ILE 129 HG12 -2.22 -0.00 -0.05 -0.04 1.49 -0.82 2z1sA1 ILE 129 HG13 -2.86 -0.04 -0.03 -0.04 1.21 -1.76 2z1sA1 ILE 129 HG23 -0.73 -0.02 -0.13 -0.04 0.93 0.01 2z1sA1 ILE 129 HD13 -1.27 0.01 -0.01 -0.04 0.88 -0.44 2z1sA1 GLU 130 H -0.42 0.24 -0.14 -0.55 8.60 7.73 2z1sA1 GLU 130 HA -0.22 -0.07 0.48 -0.75 4.29 3.72 2z1sA1 GLU 130 HB2 -0.25 -0.08 0.06 -0.04 2.09 1.78 2z1sA1 GLU 130 HB3 -0.19 0.10 0.11 -0.04 1.99 1.96 2z1sA1 GLU 130 HG2 -0.19 -0.01 -0.00 -0.04 2.34 2.10 2z1sA1 GLU 130 HG3 -0.10 0.09 -0.20 -0.04 2.34 2.09 2z1sA1 ASP 131 H -0.12 0.63 -0.16 -0.55 8.40 8.20 2z1sA1 ASP 131 HA -0.02 0.04 0.46 -0.75 4.63 4.36 2z1sA1 ASP 131 HB2 0.04 0.24 0.15 -0.04 2.71 3.11 2z1sA1 ASP 131 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 2z1sA1 GLU 132 H -0.07 0.28 -0.26 -0.55 8.60 8.01 2z1sA1 GLU 132 HA 0.03 0.10 0.50 -0.75 4.29 4.16 2z1sA1 GLU 132 HB2 -0.07 0.08 0.14 -0.04 2.09 2.20 2z1sA1 GLU 132 HB3 0.04 -0.07 0.09 -0.04 1.99 2.01 2z1sA1 GLU 132 HG2 0.11 0.01 0.03 -0.04 2.34 2.44 2z1sA1 GLU 132 HG3 0.14 0.06 0.01 -0.04 2.34 2.50 2z1sA1 GLY 133 H -0.05 0.41 -0.68 -0.55 8.43 7.56 2z1sA1 GLY 133 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2z1sA1 GLY 133 HA3 -0.00 0.14 0.74 -0.51 4.01 4.38 2z1sA1 GLY 134 H -0.18 0.57 0.10 -0.55 8.43 8.37 2z1sA1 GLY 134 HA2 -0.39 -0.04 0.06 -0.51 4.01 3.13 2z1sA1 GLY 134 HA3 -0.10 0.01 0.28 -0.51 4.01 3.69 2z1sA1 TRP 135 H 0.06 0.15 0.20 -0.55 7.97 7.83 2z1sA1 TRP 135 HA -0.04 0.11 0.37 -0.75 4.62 4.30 2z1sA1 TRP 135 HB2 -0.33 0.04 0.11 -0.04 3.23 3.00 2z1sA1 TRP 135 HB3 -0.21 0.03 0.12 -0.04 3.23 3.13 2z1sA1 TRP 135 HD1 0.18 0.07 0.00 -0.04 7.22 7.43 2z1sA1 TRP 135 HE1 0.08 -0.08 -0.05 -0.04 10.20 10.10 2z1sA1 TRP 135 HE3 0.02 0.03 -0.04 -0.04 7.59 7.56 2z1sA1 TRP 135 HZ2 -0.81 -0.07 -0.06 -0.04 7.44 6.45 2z1sA1 TRP 135 HZ3 -0.03 0.05 -0.22 -0.04 7.13 6.90 2z1sA1 TRP 135 HH2 -0.06 0.03 -0.07 -0.04 7.19 7.04 2z1sA1 THR 136 H -0.19 0.25 -0.13 -0.55 8.28 7.66 2z1sA1 THR 136 HA -0.20 0.07 0.51 -0.75 4.39 4.02 2z1sA1 THR 136 HB -0.09 -0.04 0.17 -0.04 4.32 4.32 2z1sA1 THR 136 HG23 -0.34 -0.01 0.08 -0.04 1.22 0.91 2z1sA1 GLN 137 H 0.11 0.30 -0.60 -0.55 8.47 7.73 2z1sA1 GLN 137 HA 0.15 0.22 0.89 -0.75 4.36 4.86 2z1sA1 GLN 137 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 2z1sA1 GLN 137 HB3 0.04 -0.15 0.01 -0.04 2.02 1.88 2z1sA1 GLN 137 HG2 0.01 -0.05 -0.30 -0.04 2.40 2.02 2z1sA1 GLN 137 HG3 0.02 0.27 -0.00 -0.04 2.39 2.64 2z1sA1 GLN 137 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 2z1sA1 GLN 137 HE22 0.03 -0.04 -0.11 -0.04 7.69 7.53 2z1sA1 ARG 138 H 0.05 0.24 0.08 -0.55 8.46 8.29 2z1sA1 ARG 138 HA -0.72 0.13 0.45 -0.75 4.34 3.45 2z1sA1 ARG 138 HB2 -0.05 0.00 -0.08 -0.04 1.90 1.73 2z1sA1 ARG 138 HB3 -0.14 0.04 0.10 -0.04 1.80 1.76 2z1sA1 ARG 138 HG2 0.06 -0.01 0.12 -0.04 1.67 1.79 2z1sA1 ARG 138 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 2z1sA1 ARG 138 HD2 0.16 0.07 0.04 -0.04 3.22 3.45 2z1sA1 ARG 138 HD3 0.11 0.05 0.03 -0.04 3.22 3.36 2z1sA1 GLU 139 H -0.01 0.13 -0.30 -0.55 8.60 7.87 2z1sA1 GLU 139 HA -0.05 0.06 0.28 -0.75 4.29 3.83 2z1sA1 GLU 139 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 2z1sA1 GLU 139 HB3 0.01 0.01 -0.08 -0.04 1.99 1.89 2z1sA1 GLU 139 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 2z1sA1 GLU 139 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 2z1sA1 THR 140 H 0.00 0.31 -0.42 -0.55 8.28 7.63 2z1sA1 THR 140 HA 0.13 -0.04 0.41 -0.75 4.39 4.14 2z1sA1 THR 140 HB -0.03 0.15 0.02 -0.04 4.32 4.42 2z1sA1 THR 140 HG23 -0.92 -0.06 -0.14 -0.04 1.22 0.06 2z1sA1 ILE 141 H 0.01 0.74 -0.32 -0.55 8.25 8.13 2z1sA1 ILE 141 HA 0.26 -0.02 0.24 -0.75 4.18 3.90 2z1sA1 ILE 141 HB -0.01 0.19 0.19 -0.04 1.89 2.23 2z1sA1 ILE 141 HG12 0.07 0.00 0.01 -0.04 1.49 1.53 2z1sA1 ILE 141 HG13 0.20 -0.09 -0.04 -0.04 1.21 1.24 2z1sA1 ILE 141 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.84 2z1sA1 ILE 141 HD13 -0.15 -0.01 0.10 -0.04 0.88 0.78 2z1sA1 GLN 142 H 0.01 0.24 -0.14 -0.55 8.47 8.03 2z1sA1 GLN 142 HA 0.05 0.04 0.39 -0.75 4.36 4.08 2z1sA1 GLN 142 HB2 -0.12 0.08 0.15 -0.04 2.15 2.22 2z1sA1 GLN 142 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.93 2z1sA1 GLN 142 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 2z1sA1 GLN 142 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 2z1sA1 GLN 142 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 2z1sA1 GLN 142 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2z1sA1 HIS 143 H -0.04 0.47 -0.10 -0.55 8.41 8.20 2z1sA1 HIS 143 HA 0.26 -0.01 0.49 -0.75 4.63 4.61 2z1sA1 HIS 143 HB2 0.19 0.16 0.14 -0.04 3.26 3.72 2z1sA1 HIS 143 HB3 0.37 -0.08 0.02 -0.04 3.20 3.48 2z1sA1 HIS 143 HD2 -0.05 -0.04 -0.23 -0.04 6.97 6.61 2z1sA1 HIS 143 HE1 0.33 -0.00 -0.03 -0.04 7.75 8.01 2z1sA1 PHE 144 H 0.46 0.61 -0.19 -0.55 8.34 8.67 2z1sA1 PHE 144 HA -0.17 -0.06 0.40 -0.75 4.62 4.05 2z1sA1 PHE 144 HB2 0.41 -0.05 0.06 -0.04 3.15 3.53 2z1sA1 PHE 144 HB3 0.18 0.17 0.18 -0.04 3.06 3.55 2z1sA1 PHE 144 HD2 -0.04 -0.00 -0.12 -0.04 7.28 7.08 2z1sA1 PHE 144 HE2 0.08 0.02 -0.09 -0.04 7.38 7.35 2z1sA1 PHE 144 HZ 0.01 0.02 -0.08 -0.04 7.32 7.23 2z1sA1 LYS 145 H 0.23 0.73 0.04 -0.55 8.42 8.87 2z1sA1 LYS 145 HA -0.01 -0.01 0.34 -0.75 4.32 3.88 2z1sA1 LYS 145 HB2 0.09 0.02 0.11 -0.04 1.87 2.05 2z1sA1 LYS 145 HB3 0.04 0.12 0.11 -0.04 1.79 2.02 2z1sA1 LYS 145 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 2z1sA1 LYS 145 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 2z1sA1 LYS 145 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 2z1sA1 LYS 145 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2z1sA1 LYS 145 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2z1sA1 LYS 145 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2z1sA1 THR 146 H 0.08 0.52 -0.20 -0.55 8.28 8.12 2z1sA1 THR 146 HA 0.02 0.02 0.45 -0.75 4.39 4.13 2z1sA1 THR 146 HB 0.23 0.14 0.23 -0.04 4.32 4.89 2z1sA1 THR 146 HG23 0.15 -0.03 -0.03 -0.04 1.22 1.26 2z1sA1 TYR 147 H 0.02 0.61 0.01 -0.55 8.29 8.38 2z1sA1 TYR 147 HA -0.16 -0.05 0.49 -0.75 4.56 4.08 2z1sA1 TYR 147 HB2 -0.53 -0.08 0.13 -0.04 3.06 2.55 2z1sA1 TYR 147 HB3 -1.04 0.15 0.24 -0.04 2.98 2.29 2z1sA1 TYR 147 HD2 -1.00 -0.01 0.03 -0.04 7.15 6.13 2z1sA1 TYR 147 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.75 2z1sA1 ALA 148 H -0.67 0.83 0.00 -0.55 8.40 8.01 2z1sA1 ALA 148 HA -0.75 -0.00 0.50 -0.75 4.34 3.34 2z1sA1 ALA 148 HB3 -0.64 -0.00 0.02 -0.04 1.41 0.74 2z1sA1 SER 149 H -0.21 0.54 -0.26 -0.55 8.46 7.99 2z1sA1 SER 149 HA -0.15 0.10 0.54 -0.75 4.49 4.23 2z1sA1 SER 149 HB2 -0.09 0.20 0.14 -0.04 3.95 4.16 2z1sA1 SER 149 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.90 2z1sA1 VAL 150 H -0.08 0.44 -0.02 -0.55 8.24 8.03 2z1sA1 VAL 150 HA -0.02 0.06 0.38 -0.75 4.13 3.80 2z1sA1 VAL 150 HB 0.05 0.03 0.15 -0.04 2.12 2.31 2z1sA1 VAL 150 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 2z1sA1 VAL 150 HG23 0.05 0.07 0.06 -0.04 0.95 1.09 2z1sA1 ILE 151 H -0.08 0.39 -0.12 -0.55 8.25 7.89 2z1sA1 ILE 151 HA 0.31 -0.01 0.34 -0.75 4.18 4.06 2z1sA1 ILE 151 HB -0.14 0.15 0.08 -0.04 1.89 1.94 2z1sA1 ILE 151 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.37 2z1sA1 ILE 151 HG13 0.27 -0.04 -0.00 -0.04 1.21 1.39 2z1sA1 ILE 151 HG23 0.38 -0.01 -0.13 -0.04 0.93 1.12 2z1sA1 ILE 151 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 2z1sA1 MET 152 H -0.05 0.27 -0.58 -0.55 8.47 7.56 2z1sA1 MET 152 HA 0.22 -0.00 0.34 -0.75 4.52 4.32 2z1sA1 MET 152 HB2 -0.19 0.13 0.13 -0.04 2.15 2.17 2z1sA1 MET 152 HB3 -0.25 0.01 -0.04 -0.04 2.03 1.71 2z1sA1 MET 152 HG2 -1.27 -0.10 -0.08 -0.04 2.63 1.14 2z1sA1 MET 152 HG3 -0.44 0.21 0.05 -0.04 2.56 2.33 2z1sA1 MET 152 HE3 -0.51 -0.01 -0.02 -0.04 2.10 1.52 2z1sA1 ASP 153 H -0.03 0.30 -0.12 -0.55 8.40 8.00 2z1sA1 ASP 153 HA -0.02 0.14 0.69 -0.75 4.63 4.68 2z1sA1 ASP 153 HB2 -0.04 -0.04 0.16 -0.04 2.71 2.75 2z1sA1 ASP 153 HB3 -0.04 -0.06 -0.02 -0.04 2.70 2.55 2z1sA1 ARG 154 H -0.09 0.60 0.12 -0.55 8.46 8.54 2z1sA1 ARG 154 HA -0.26 0.03 0.56 -0.75 4.34 3.91 2z1sA1 ARG 154 HB2 -0.21 0.00 0.12 -0.04 1.90 1.78 2z1sA1 ARG 154 HB3 -0.60 -0.02 0.03 -0.04 1.80 1.17 2z1sA1 ARG 154 HG2 -0.26 -0.09 -0.00 -0.04 1.67 1.28 2z1sA1 ARG 154 HG3 -1.41 -0.04 -0.07 -0.04 1.67 0.11 2z1sA1 ARG 154 HD2 -0.38 0.07 0.20 -0.04 3.22 3.07 2z1sA1 ARG 154 HD3 -0.19 0.01 0.07 -0.04 3.22 3.06 2z1sA1 PHE 155 H 0.08 0.29 -0.50 -0.55 8.34 7.66 2z1sA1 PHE 155 HA 0.11 0.14 0.70 -0.75 4.62 4.82 2z1sA1 PHE 155 HB2 0.20 0.12 0.08 -0.04 3.15 3.51 2z1sA1 PHE 155 HB3 0.08 -0.19 0.14 -0.04 3.06 3.04 2z1sA1 PHE 155 HD2 0.12 0.14 0.01 -0.04 7.28 7.52 2z1sA1 PHE 155 HE2 0.12 -0.07 -0.04 -0.04 7.38 7.35 2z1sA1 PHE 155 HZ 0.15 0.03 0.01 -0.04 7.32 7.46 2z1sA1 GLY 156 H 0.31 -0.02 0.16 -0.55 8.43 8.33 2z1sA1 GLY 156 HA2 0.61 0.01 0.40 -0.51 4.01 4.53 2z1sA1 GLY 156 HA3 0.51 0.43 0.18 -0.51 4.01 4.62 2z1sA1 GLU 157 H 0.15 0.40 -0.35 -0.55 8.60 8.25 2z1sA1 GLU 157 HA 0.09 0.16 0.72 -0.75 4.29 4.50 2z1sA1 GLU 157 HB2 0.07 0.09 0.08 -0.04 2.09 2.29 2z1sA1 GLU 157 HB3 0.08 -0.03 -0.07 -0.04 1.99 1.93 2z1sA1 GLU 157 HG2 0.05 -0.01 0.11 -0.04 2.34 2.45 2z1sA1 GLU 157 HG3 0.04 0.04 0.09 -0.04 2.34 2.47 2z1sA1 ARG 158 H 0.17 -0.28 -0.19 -0.55 8.46 7.61 2z1sA1 ARG 158 HA 0.07 0.27 0.62 -0.75 4.34 4.55 2z1sA1 ARG 158 HB2 0.20 -0.13 0.04 -0.04 1.90 1.97 2z1sA1 ARG 158 HB3 0.11 0.01 -0.07 -0.04 1.80 1.82 2z1sA1 ARG 158 HG2 0.09 0.10 -0.04 -0.04 1.67 1.78 2z1sA1 ARG 158 HG3 0.13 0.02 -0.11 -0.04 1.67 1.67 2z1sA1 ARG 158 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.24 2z1sA1 ARG 158 HD3 0.09 0.04 -0.02 -0.04 3.22 3.28 2z1sA1 ILE 159 H 0.08 -0.09 0.02 -0.55 8.25 7.71 2z1sA1 ILE 159 HA -0.18 0.14 0.76 -0.75 4.18 4.15 2z1sA1 ILE 159 HB -0.54 0.03 0.13 -0.04 1.89 1.47 2z1sA1 ILE 159 HG12 -0.10 -0.27 0.04 -0.04 1.49 1.12 2z1sA1 ILE 159 HG13 -0.88 0.05 -0.04 -0.04 1.21 0.30 2z1sA1 ILE 159 HG23 -1.54 0.01 -0.26 -0.04 0.93 -0.90 2z1sA1 ILE 159 HD13 -0.22 0.04 -0.20 -0.04 0.88 0.46 2z1sA1 ASN 160 H -0.06 0.24 0.19 -0.55 8.53 8.35 2z1sA1 ASN 160 HA -0.15 0.13 0.58 -0.75 4.76 4.57 2z1sA1 ASN 160 HB2 0.16 0.09 0.05 -0.04 2.88 3.13 2z1sA1 ASN 160 HB3 -0.30 -0.00 0.04 -0.04 2.79 2.49 2z1sA1 ASN 160 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 2z1sA1 ASN 160 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 2z1sA1 TRP 161 H -0.02 0.13 0.05 -0.55 7.97 7.58 2z1sA1 TRP 161 HA 0.10 0.27 0.85 -0.75 4.62 5.08 2z1sA1 TRP 161 HB2 -0.07 -0.00 0.14 -0.04 3.23 3.26 2z1sA1 TRP 161 HB3 -0.07 -0.01 -0.13 -0.04 3.23 2.99 2z1sA1 TRP 161 HD1 0.08 0.10 -0.16 -0.04 7.22 7.19 2z1sA1 TRP 161 HE1 0.17 0.02 -0.11 -0.04 10.20 10.24 2z1sA1 TRP 161 HE3 -0.31 -0.01 -0.16 -0.04 7.59 7.07 2z1sA1 TRP 161 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.39 2z1sA1 TRP 161 HZ3 -0.18 0.03 -0.13 -0.04 7.13 6.82 2z1sA1 TRP 161 HH2 -0.05 0.02 -0.05 -0.04 7.19 7.07 2z1sA1 TRP 162 H 0.46 1.07 0.26 -0.55 7.97 9.21 2z1sA1 TRP 162 HA 0.07 0.07 0.85 -0.75 4.62 4.86 2z1sA1 TRP 162 HB2 0.01 0.09 0.12 -0.04 3.23 3.41 2z1sA1 TRP 162 HB3 0.03 -0.06 -0.05 -0.04 3.23 3.11 2z1sA1 TRP 162 HD1 0.13 0.14 -0.30 -0.04 7.22 7.15 2z1sA1 TRP 162 HE1 0.10 0.07 -0.00 -0.04 10.20 10.33 2z1sA1 TRP 162 HE3 -0.01 0.01 -0.04 -0.04 7.59 7.51 2z1sA1 TRP 162 HZ2 0.09 -0.05 -0.06 -0.04 7.44 7.38 2z1sA1 TRP 162 HZ3 -0.04 -0.08 -0.15 -0.04 7.13 6.82 2z1sA1 TRP 162 HH2 0.11 0.14 -0.28 -0.04 7.19 7.12 2z1sA1 ASN 163 H 0.19 0.69 0.25 -0.55 8.53 9.12 2z1sA1 ASN 163 HA 0.16 0.48 0.90 -0.75 4.76 5.55 2z1sA1 ASN 163 HB2 0.09 0.02 -0.28 -0.04 2.88 2.67 2z1sA1 ASN 163 HB3 0.04 -0.15 -0.02 -0.04 2.79 2.61 2z1sA1 ASN 163 HD21 0.05 -0.12 -0.41 -0.04 7.03 6.51 2z1sA1 ASN 163 HD22 0.10 0.51 0.06 -0.04 7.74 8.37 2z1sA1 THR 164 H 0.08 0.47 0.14 -0.55 8.28 8.42 2z1sA1 THR 164 HA 0.21 0.07 0.37 -0.75 4.39 4.30 2z1sA1 THR 164 HB 0.18 0.02 0.05 -0.04 4.32 4.53 2z1sA1 THR 164 HG23 0.14 0.07 -0.10 -0.04 1.22 1.29 2z1sA1 ILE 165 H 0.04 0.15 0.21 -0.55 8.25 8.10 2z1sA1 ILE 165 HA 0.21 0.14 0.95 -0.75 4.18 4.73 2z1sA1 ILE 165 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 2z1sA1 ILE 165 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 2z1sA1 ILE 165 HG13 -0.12 0.27 0.04 -0.04 1.21 1.35 2z1sA1 ILE 165 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2z1sA1 ILE 165 HD13 -0.17 -0.00 -0.29 -0.04 0.88 0.38 2z1sA1 ASN 166 H 0.11 0.62 0.24 -0.55 8.53 8.96 2z1sA1 ASN 166 HA -0.07 0.16 0.97 -0.75 4.76 5.07 2z1sA1 ASN 166 HB2 -0.30 0.03 -0.05 -0.04 2.88 2.53 2z1sA1 ASN 166 HB3 -0.60 -0.03 0.22 -0.04 2.79 2.34 2z1sA1 ASN 166 HD21 -0.44 -0.02 -0.20 -0.04 7.03 6.33 2z1sA1 ASN 166 HD22 -0.77 -0.06 -0.15 -0.04 7.74 6.71 2z1sA1 GLU 167 H -0.03 0.61 0.07 -0.55 8.60 8.71 2z1sA1 GLU 167 HA -0.05 0.01 0.43 -0.75 4.29 3.92 2z1sA1 GLU 167 HB2 0.51 0.19 -0.23 -0.04 2.09 2.51 2z1sA1 GLU 167 HB3 0.14 -0.15 0.13 -0.04 1.99 2.07 2z1sA1 GLU 167 HG2 0.02 0.00 -0.14 -0.04 2.34 2.18 2z1sA1 GLU 167 HG3 0.02 0.01 -0.30 -0.04 2.34 2.03 2z1sA1 PRO 168 HA -0.19 0.04 0.35 -0.51 4.44 4.13 2z1sA1 PRO 168 HB2 -0.16 0.08 -0.04 -0.04 2.28 2.13 2z1sA1 PRO 168 HB3 -0.09 0.04 0.01 -0.04 2.02 1.95 2z1sA1 PRO 168 HG2 -0.06 0.13 0.07 -0.04 2.03 2.13 2z1sA1 PRO 168 HG3 -0.08 0.07 0.02 -0.04 2.03 2.00 2z1sA1 PRO 168 HD2 -0.16 0.11 0.30 -0.04 3.68 3.90 2z1sA1 PRO 168 HD3 -0.08 0.16 0.02 -0.04 3.65 3.72 2z1sA1 TYR 169 H -0.52 0.10 -0.38 -0.55 8.29 6.94 2z1sA1 TYR 169 HA -0.94 0.10 0.42 -0.75 4.56 3.39 2z1sA1 TYR 169 HB2 -0.95 0.20 0.17 -0.04 3.06 2.43 2z1sA1 TYR 169 HB3 -0.45 -0.07 0.13 -0.04 2.98 2.55 2z1sA1 TYR 169 HD2 -0.10 0.08 -0.01 -0.04 7.15 7.08 2z1sA1 TYR 169 HE2 -0.41 0.03 -0.14 -0.04 6.85 6.28 2z1sA1 CYS 170 H -0.25 0.35 -0.11 -0.55 8.50 7.94 2z1sA1 CYS 170 HA -0.61 -0.02 0.30 -0.75 4.58 3.50 2z1sA1 CYS 170 HB2 -0.74 0.15 0.10 -0.04 2.97 2.44 2z1sA1 CYS 170 HB3 -1.03 0.00 -0.07 -0.04 2.97 1.83 2z1sA1 ALA 171 H -0.53 0.31 -0.15 -0.55 8.40 7.48 2z1sA1 ALA 171 HA -0.51 0.09 0.33 -0.75 4.34 3.50 2z1sA1 ALA 171 HB3 -0.28 0.02 0.05 -0.04 1.41 1.16 2z1sA1 SER 172 H -0.33 0.39 -0.28 -0.55 8.46 7.70 2z1sA1 SER 172 HA -0.07 0.12 0.67 -0.75 4.49 4.46 2z1sA1 SER 172 HB2 -0.10 0.25 0.00 -0.04 3.95 4.07 2z1sA1 SER 172 HB3 -0.14 -0.01 -0.12 -0.04 3.93 3.62 2z1sA1 ILE 173 H -0.41 0.59 0.16 -0.55 8.25 8.04 2z1sA1 ILE 173 HA -0.33 0.03 0.53 -0.75 4.18 3.65 2z1sA1 ILE 173 HB -1.09 0.19 0.20 -0.04 1.89 1.15 2z1sA1 ILE 173 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.21 2z1sA1 ILE 173 HG13 -0.12 -0.03 -0.04 -0.04 1.21 0.97 2z1sA1 ILE 173 HG23 -0.23 -0.02 -0.11 -0.04 0.93 0.53 2z1sA1 ILE 173 HD13 -0.20 0.00 0.03 -0.04 0.88 0.67 2z1sA1 LEU 174 H -0.61 0.32 0.04 -0.55 8.37 7.57 2z1sA1 LEU 174 HA -0.38 -0.07 0.45 -0.75 4.35 3.59 2z1sA1 LEU 174 HB2 -0.77 0.28 0.06 -0.04 1.64 1.17 2z1sA1 LEU 174 HB3 -0.66 -0.06 -0.02 -0.04 1.64 0.86 2z1sA1 LEU 174 HG -0.60 -0.01 0.03 -0.04 1.64 1.02 2z1sA1 LEU 174 HD13 -0.57 0.01 -0.06 -0.04 0.93 0.26 2z1sA1 LEU 174 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.55 2z1sA1 GLY 175 H -0.41 0.11 -0.67 -0.55 8.43 6.91 2z1sA1 GLY 175 HA2 -0.53 0.19 0.07 -0.51 4.01 3.22 2z1sA1 GLY 175 HA3 -0.42 0.34 0.26 -0.51 4.01 3.67 2z1sA1 TYR 176 H -0.24 0.37 -0.17 -0.55 8.29 7.70 2z1sA1 TYR 176 HA -0.27 0.09 0.87 -0.75 4.56 4.49 2z1sA1 TYR 176 HB2 -0.30 0.17 0.00 -0.04 3.06 2.89 2z1sA1 TYR 176 HB3 -0.23 -0.11 -0.05 -0.04 2.98 2.55 2z1sA1 TYR 176 HD2 -0.16 0.08 0.05 -0.04 7.15 7.07 2z1sA1 TYR 176 HE2 -0.07 0.04 0.02 -0.04 6.85 6.80 2z1sA1 GLY 177 H -0.48 0.16 -0.12 -0.55 8.43 7.45 2z1sA1 GLY 177 HA2 -1.19 -0.07 0.42 -0.51 4.01 2.65 2z1sA1 GLY 177 HA3 -1.36 0.06 0.32 -0.51 4.01 2.52 2z1sA1 THR 178 H -0.49 0.27 0.23 -0.55 8.28 7.74 2z1sA1 THR 178 HA -0.32 0.18 0.86 -0.75 4.39 4.36 2z1sA1 THR 178 HB -0.07 0.04 0.15 -0.04 4.32 4.40 2z1sA1 THR 178 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.19 2z1sA1 GLY 179 H -0.34 0.06 -0.34 -0.55 8.43 7.27 2z1sA1 GLY 179 HA2 -0.20 0.08 -0.07 -0.51 4.01 3.31 2z1sA1 GLY 179 HA3 -0.13 0.11 0.43 -0.51 4.01 3.91 2z1sA1 GLU 180 H -0.19 -0.09 -0.27 -0.55 8.60 7.51 2z1sA1 GLU 180 HA 0.09 0.17 -0.01 -0.75 4.29 3.78 2z1sA1 GLU 180 HB2 -0.13 -0.11 -0.03 -0.04 2.09 1.79 2z1sA1 GLU 180 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 2z1sA1 GLU 180 HG2 -0.03 0.10 -0.06 -0.04 2.34 2.31 2z1sA1 GLU 180 HG3 -0.10 -0.07 -0.14 -0.04 2.34 1.99 2z1sA1 HIS 181 H -0.33 0.57 -0.26 -0.55 8.41 7.84 2z1sA1 HIS 181 HA -0.70 0.08 0.74 -0.75 4.63 4.00 2z1sA1 HIS 181 HB2 -0.49 -0.06 -0.37 -0.04 3.26 2.31 2z1sA1 HIS 181 HB3 -0.46 0.01 -0.02 -0.04 3.20 2.69 2z1sA1 HIS 181 HD2 -1.01 -0.02 -0.16 -0.04 6.97 5.74 2z1sA1 HIS 181 HE1 0.22 -0.01 -0.05 -0.04 7.75 7.87 2z1sA1 ALA 182 H -2.60 -0.01 0.05 -0.55 8.40 5.30 2z1sA1 ALA 182 HA -1.42 0.12 0.33 -0.75 4.34 2.61 2z1sA1 ALA 182 HB3 -1.53 -0.02 -0.06 -0.04 1.41 -0.24 2z1sA1 PRO 183 HA -0.46 0.00 0.37 -0.51 4.44 3.84 2z1sA1 PRO 183 HB2 -0.36 0.08 0.07 -0.04 2.28 2.03 2z1sA1 PRO 183 HB3 -0.40 -0.09 0.12 -0.04 2.02 1.61 2z1sA1 PRO 183 HG2 -1.01 0.06 -0.07 -0.04 2.03 0.96 2z1sA1 PRO 183 HG3 -0.91 -0.02 0.04 -0.04 2.03 1.10 2z1sA1 PRO 183 HD2 -1.31 0.26 0.32 -0.04 3.68 2.91 2z1sA1 PRO 183 HD3 -0.66 -0.04 0.17 -0.04 3.65 3.08 2z1sA1 GLY 184 H -0.63 0.45 0.07 -0.55 8.43 7.77 2z1sA1 GLY 184 HA2 -0.20 0.37 0.30 -0.51 4.01 3.97 2z1sA1 GLY 184 HA3 0.04 0.05 0.53 -0.51 4.01 4.12 2z1sA1 HIS 185 H -0.43 0.19 0.14 -0.55 8.41 7.77 2z1sA1 HIS 185 HA -0.17 0.14 0.63 -0.75 4.63 4.47 2z1sA1 HIS 185 HB2 -0.14 -0.07 0.17 -0.04 3.26 3.19 2z1sA1 HIS 185 HB3 -0.11 -0.03 0.07 -0.04 3.20 3.08 2z1sA1 HIS 185 HD2 -0.15 0.09 -0.36 -0.04 6.97 6.51 2z1sA1 HIS 185 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 2z1sA1 GLU 186 H -0.14 0.13 -0.03 -0.55 8.60 8.01 2z1sA1 GLU 186 HA -0.39 0.30 0.50 -0.75 4.29 3.95 2z1sA1 GLU 186 HB2 -0.16 -0.06 0.18 -0.04 2.09 2.01 2z1sA1 GLU 186 HB3 -0.22 0.01 0.07 -0.04 1.99 1.80 2z1sA1 GLU 186 HG2 -0.17 0.10 -0.53 -0.04 2.34 1.70 2z1sA1 GLU 186 HG3 -0.12 0.02 -0.30 -0.04 2.34 1.90 2z1sA1 ASN 187 H -0.44 0.79 0.16 -0.55 8.53 8.50 2z1sA1 ASN 187 HA -0.26 0.10 0.74 -0.75 4.76 4.59 2z1sA1 ASN 187 HB2 -0.14 0.12 -0.16 -0.04 2.88 2.66 2z1sA1 ASN 187 HB3 -0.11 -0.04 0.18 -0.04 2.79 2.78 2z1sA1 ASN 187 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 2z1sA1 ASN 187 HD22 -0.07 0.07 0.04 -0.04 7.74 7.74 2z1sA1 TRP 188 H -0.38 0.24 0.14 -0.55 7.97 7.43 2z1sA1 TRP 188 HA -0.61 0.04 0.31 -0.75 4.62 3.60 2z1sA1 TRP 188 HB2 -1.51 0.04 0.17 -0.04 3.23 1.89 2z1sA1 TRP 188 HB3 -0.80 0.04 0.06 -0.04 3.23 2.48 2z1sA1 TRP 188 HD1 -0.43 0.07 0.06 -0.04 7.22 6.87 2z1sA1 TRP 188 HE1 -0.11 -0.00 0.03 -0.04 10.20 10.07 2z1sA1 TRP 188 HE3 -1.27 -0.05 0.03 -0.04 7.59 6.26 2z1sA1 TRP 188 HZ2 -0.05 -0.02 -0.06 -0.04 7.44 7.28 2z1sA1 TRP 188 HZ3 -0.45 0.00 -0.02 -0.04 7.13 6.62 2z1sA1 TRP 188 HH2 0.20 -0.01 -0.07 -0.04 7.19 7.26 2z1sA1 ARG 189 H -0.02 0.09 -0.08 -0.55 8.46 7.90 2z1sA1 ARG 189 HA 0.19 0.35 0.54 -0.75 4.34 4.67 2z1sA1 ARG 189 HB2 0.18 -0.02 0.15 -0.04 1.90 2.17 2z1sA1 ARG 189 HB3 0.05 -0.02 0.05 -0.04 1.80 1.84 2z1sA1 ARG 189 HG2 0.10 -0.03 -0.07 -0.04 1.67 1.63 2z1sA1 ARG 189 HG3 0.21 0.17 0.08 -0.04 1.67 2.09 2z1sA1 ARG 189 HD2 0.15 0.03 -0.01 -0.04 3.22 3.34 2z1sA1 ARG 189 HD3 0.12 -0.02 0.01 -0.04 3.22 3.29 2z1sA1 GLU 190 H -0.11 0.21 -0.24 -0.55 8.60 7.91 2z1sA1 GLU 190 HA -0.17 0.06 0.43 -0.75 4.29 3.86 2z1sA1 GLU 190 HB2 -0.06 0.22 0.16 -0.04 2.09 2.36 2z1sA1 GLU 190 HB3 -0.16 -0.05 0.03 -0.04 1.99 1.76 2z1sA1 GLU 190 HG2 -0.04 0.02 0.04 -0.04 2.34 2.31 2z1sA1 GLU 190 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.25 2z1sA1 ALA 191 H -0.29 0.45 -0.14 -0.55 8.40 7.87 2z1sA1 ALA 191 HA -0.24 0.08 0.35 -0.75 4.34 3.77 2z1sA1 ALA 191 HB3 -0.50 -0.00 -0.10 -0.04 1.41 0.76 2z1sA1 PHE 192 H -0.41 0.60 -0.08 -0.55 8.34 7.89 2z1sA1 PHE 192 HA -0.16 0.01 0.49 -0.75 4.62 4.21 2z1sA1 PHE 192 HB2 -0.10 0.19 0.08 -0.04 3.15 3.28 2z1sA1 PHE 192 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.94 2z1sA1 PHE 192 HD2 -0.35 0.04 -0.12 -0.04 7.28 6.81 2z1sA1 PHE 192 HE2 -0.87 -0.00 -0.06 -0.04 7.38 6.41 2z1sA1 PHE 192 HZ -1.63 -0.03 -0.07 -0.04 7.32 5.56 2z1sA1 THR 193 H -0.29 0.48 -0.18 -0.55 8.28 7.74 2z1sA1 THR 193 HA -1.17 0.01 0.54 -0.75 4.39 3.02 2z1sA1 THR 193 HB -0.32 0.01 0.23 -0.04 4.32 4.20 2z1sA1 THR 193 HG23 -0.37 0.01 -0.07 -0.04 1.22 0.75 2z1sA1 ALA 194 H -0.39 0.95 0.04 -0.55 8.40 8.46 2z1sA1 ALA 194 HA -0.22 0.22 0.43 -0.75 4.34 4.02 2z1sA1 ALA 194 HB3 -0.41 -0.02 0.02 -0.04 1.41 0.96 2z1sA1 ALA 195 H -0.11 0.44 -0.37 -0.55 8.40 7.81 2z1sA1 ALA 195 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 2z1sA1 ALA 195 HB3 0.35 0.02 0.05 -0.04 1.41 1.79 2z1sA1 HIS 196 H -0.01 0.38 -0.32 -0.55 8.41 7.91 2z1sA1 HIS 196 HA 0.20 0.04 0.42 -0.75 4.63 4.53 2z1sA1 HIS 196 HB2 0.16 0.02 0.09 -0.04 3.26 3.49 2z1sA1 HIS 196 HB3 -0.22 0.16 0.18 -0.04 3.20 3.27 2z1sA1 HIS 196 HD2 0.43 0.06 -0.12 -0.04 6.97 7.29 2z1sA1 HIS 196 HE1 0.17 -0.08 -0.07 -0.04 7.75 7.73 2z1sA1 HIS 197 H -0.11 0.55 -0.07 -0.55 8.41 8.24 2z1sA1 HIS 197 HA -0.05 0.04 0.50 -0.75 4.63 4.37 2z1sA1 HIS 197 HB2 0.19 0.14 0.17 -0.04 3.26 3.73 2z1sA1 HIS 197 HB3 0.27 -0.12 0.02 -0.04 3.20 3.33 2z1sA1 HIS 197 HD2 0.12 0.21 -0.29 -0.04 6.97 6.97 2z1sA1 HIS 197 HE1 0.19 0.03 -0.05 -0.04 7.75 7.88 2z1sA1 ILE 198 H -0.21 0.68 -0.09 -0.55 8.25 8.08 2z1sA1 ILE 198 HA -0.66 -0.00 0.40 -0.75 4.18 3.16 2z1sA1 ILE 198 HB -1.25 0.01 0.08 -0.04 1.89 0.69 2z1sA1 ILE 198 HG12 -0.34 -0.06 -0.03 -0.04 1.49 1.02 2z1sA1 ILE 198 HG13 -0.35 -0.01 -0.04 -0.04 1.21 0.77 2z1sA1 ILE 198 HG23 -0.22 0.04 0.03 -0.04 0.93 0.75 2z1sA1 ILE 198 HD13 -0.87 -0.02 -0.01 -0.04 0.88 -0.06 2z1sA1 LEU 199 H -0.08 0.43 -0.37 -0.55 8.37 7.81 2z1sA1 LEU 199 HA -0.04 0.01 0.50 -0.75 4.35 4.07 2z1sA1 LEU 199 HB2 0.00 0.18 0.18 -0.04 1.64 1.96 2z1sA1 LEU 199 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.54 2z1sA1 LEU 199 HG 0.21 -0.04 0.07 -0.04 1.64 1.83 2z1sA1 LEU 199 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 2z1sA1 LEU 199 HD23 0.10 -0.02 0.07 -0.04 0.89 0.99 2z1sA1 MET 200 H -0.12 0.38 -0.25 -0.55 8.47 7.94 2z1sA1 MET 200 HA -0.10 0.09 0.51 -0.75 4.52 4.26 2z1sA1 MET 200 HB2 -0.07 0.20 0.21 -0.04 2.15 2.45 2z1sA1 MET 200 HB3 -0.06 -0.08 -0.01 -0.04 2.03 1.84 2z1sA1 MET 200 HG2 -0.15 -0.03 0.01 -0.04 2.63 2.41 2z1sA1 MET 200 HG3 -0.40 0.28 0.05 -0.04 2.56 2.45 2z1sA1 MET 200 HE3 0.10 0.02 -0.10 -0.04 2.10 2.08 2z1sA1 CYS 201 H -0.16 0.39 -0.21 -0.55 8.50 7.98 2z1sA1 CYS 201 HA -0.16 0.01 0.48 -0.75 4.58 4.15 2z1sA1 CYS 201 HB2 -0.56 0.16 0.08 -0.04 2.97 2.61 2z1sA1 CYS 201 HB3 -1.78 -0.06 -0.03 -0.04 2.97 1.06 2z1sA1 HIS 202 H -0.09 0.31 -0.43 -0.55 8.41 7.66 2z1sA1 HIS 202 HA -0.10 -0.06 0.53 -0.75 4.63 4.25 2z1sA1 HIS 202 HB2 -0.11 -0.18 0.17 -0.04 3.26 3.09 2z1sA1 HIS 202 HB3 -0.12 0.27 0.21 -0.04 3.20 3.52 2z1sA1 HIS 202 HD2 -0.13 0.17 0.08 -0.04 6.97 7.04 2z1sA1 HIS 202 HE1 -0.18 0.01 -0.07 -0.04 7.75 7.46 2z1sA1 GLY 203 H -0.12 0.28 -0.15 -0.55 8.43 7.89 2z1sA1 GLY 203 HA2 -0.35 0.13 0.47 -0.51 4.01 3.75 2z1sA1 GLY 203 HA3 -0.15 0.15 0.19 -0.51 4.01 3.68 2z1sA1 ILE 204 H -0.08 0.91 0.04 -0.55 8.25 8.58 2z1sA1 ILE 204 HA -0.02 -0.00 0.36 -0.75 4.18 3.76 2z1sA1 ILE 204 HB 0.07 0.00 0.19 -0.04 1.89 2.12 2z1sA1 ILE 204 HG12 -0.00 0.17 -0.10 -0.04 1.49 1.52 2z1sA1 ILE 204 HG13 0.08 -0.08 -0.06 -0.04 1.21 1.11 2z1sA1 ILE 204 HG23 0.20 -0.01 -0.19 -0.04 0.93 0.88 2z1sA1 ILE 204 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.82 2z1sA1 ALA 205 H 0.04 0.63 -0.28 -0.55 8.40 8.24 2z1sA1 ALA 205 HA -0.01 -0.04 0.35 -0.75 4.34 3.90 2z1sA1 ALA 205 HB3 0.19 -0.00 0.07 -0.04 1.41 1.63 2z1sA1 SER 206 H -0.21 0.38 -0.38 -0.55 8.46 7.71 2z1sA1 SER 206 HA -0.18 -0.00 0.47 -0.75 4.49 4.03 2z1sA1 SER 206 HB2 -0.33 0.13 0.25 -0.04 3.95 3.96 2z1sA1 SER 206 HB3 -0.20 -0.04 0.02 -0.04 3.93 3.67 2z1sA1 ASN 207 H -0.10 0.68 0.02 -0.55 8.53 8.58 2z1sA1 ASN 207 HA -0.05 0.02 0.61 -0.75 4.76 4.59 2z1sA1 ASN 207 HB2 -0.05 0.13 0.18 -0.04 2.88 3.10 2z1sA1 ASN 207 HB3 -0.04 -0.08 0.01 -0.04 2.79 2.63 2z1sA1 ASN 207 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.92 2z1sA1 ASN 207 HD22 -0.04 -0.07 -0.01 -0.04 7.74 7.59 2z1sA1 LEU 208 H -0.07 0.53 -0.03 -0.55 8.37 8.25 2z1sA1 LEU 208 HA -0.08 -0.02 0.32 -0.75 4.35 3.81 2z1sA1 LEU 208 HB2 -0.13 0.06 0.05 -0.04 1.64 1.58 2z1sA1 LEU 208 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.39 2z1sA1 LEU 208 HG -0.05 0.03 0.02 -0.04 1.64 1.60 2z1sA1 LEU 208 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 2z1sA1 LEU 208 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2z1sA1 HIS 209 H -0.07 0.44 -0.40 -0.55 8.41 7.84 2z1sA1 HIS 209 HA -0.30 -0.02 0.33 -0.75 4.63 3.90 2z1sA1 HIS 209 HB2 -0.39 -0.04 0.08 -0.04 3.26 2.88 2z1sA1 HIS 209 HB3 -0.20 0.19 0.16 -0.04 3.20 3.31 2z1sA1 HIS 209 HD2 -0.78 -0.09 -0.07 -0.04 6.97 5.98 2z1sA1 HIS 209 HE1 -0.01 0.09 -0.09 -0.04 7.75 7.69 2z1sA1 LYS 210 H -0.02 0.39 -0.12 -0.55 8.42 8.12 2z1sA1 LYS 210 HA -0.10 0.12 0.73 -0.75 4.32 4.31 2z1sA1 LYS 210 HB2 -0.02 0.01 0.18 -0.04 1.87 1.99 2z1sA1 LYS 210 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 2z1sA1 LYS 210 HG2 0.06 0.15 0.07 -0.04 1.46 1.70 2z1sA1 LYS 210 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 2z1sA1 LYS 210 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2z1sA1 LYS 210 HD3 0.21 0.04 -0.11 -0.04 1.68 1.79 2z1sA1 LYS 210 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2z1sA1 LYS 210 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 2z1sA1 GLU 211 H -0.07 0.53 0.07 -0.55 8.60 8.58 2z1sA1 GLU 211 HA -0.05 -0.02 0.42 -0.75 4.29 3.88 2z1sA1 GLU 211 HB2 -0.07 0.12 0.09 -0.04 2.09 2.19 2z1sA1 GLU 211 HB3 -0.05 -0.06 -0.00 -0.04 1.99 1.83 2z1sA1 GLU 211 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.24 2z1sA1 GLU 211 HG3 -0.04 0.03 0.06 -0.04 2.34 2.34 2z1sA1 LYS 212 H -0.14 0.35 -0.50 -0.55 8.42 7.58 2z1sA1 LYS 212 HA -0.08 0.09 0.81 -0.75 4.32 4.38 2z1sA1 LYS 212 HB2 -0.19 0.07 0.04 -0.04 1.87 1.75 2z1sA1 LYS 212 HB3 -0.11 -0.03 0.04 -0.04 1.79 1.65 2z1sA1 LYS 212 HG2 -0.08 -0.06 -0.05 -0.04 1.46 1.23 2z1sA1 LYS 212 HG3 -0.11 0.06 -0.09 -0.04 1.46 1.29 2z1sA1 LYS 212 HD2 -0.17 0.01 -0.13 -0.04 1.69 1.36 2z1sA1 LYS 212 HD3 -0.10 0.00 -0.13 -0.04 1.68 1.42 2z1sA1 LYS 212 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 2z1sA1 LYS 212 HE3 -0.14 -0.04 -0.03 -0.04 2.99 2.74 2z1sA1 GLY 213 H -0.14 0.47 -0.23 -0.55 8.43 7.98 2z1sA1 GLY 213 HA2 -0.12 0.04 0.40 -0.51 4.01 3.82 2z1sA1 GLY 213 HA3 -0.08 -0.06 0.48 -0.51 4.01 3.83 2z1sA1 LEU 214 H -0.41 0.34 0.04 -0.55 8.37 7.80 2z1sA1 LEU 214 HA -0.08 0.08 0.48 -0.75 4.35 4.08 2z1sA1 LEU 214 HB2 -0.74 0.03 0.06 -0.04 1.64 0.95 2z1sA1 LEU 214 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 2z1sA1 LEU 214 HG -0.25 -0.00 -0.06 -0.04 1.64 1.29 2z1sA1 LEU 214 HD13 -0.44 -0.03 0.00 -0.04 0.93 0.42 2z1sA1 LEU 214 HD23 0.05 0.04 -0.04 -0.04 0.89 0.89 2z1sA1 THR 215 H 0.04 0.12 0.21 -0.55 8.28 8.10 2z1sA1 THR 215 HA 0.03 0.22 0.77 -0.75 4.39 4.65 2z1sA1 THR 215 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 2z1sA1 THR 215 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 2z1sA1 GLY 216 H 0.23 0.00 0.04 -0.55 8.43 8.16 2z1sA1 GLY 216 HA2 -0.03 0.08 0.60 -0.51 4.01 4.15 2z1sA1 GLY 216 HA3 0.37 0.02 0.20 -0.51 4.01 4.09 2z1sA1 LYS 217 H -0.33 0.39 0.32 -0.55 8.42 8.24 2z1sA1 LYS 217 HA 0.05 0.09 0.68 -0.75 4.32 4.39 2z1sA1 LYS 217 HB2 -0.75 0.04 0.20 -0.04 1.87 1.32 2z1sA1 LYS 217 HB3 0.43 -0.04 -0.05 -0.04 1.79 2.09 2z1sA1 LYS 217 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 2z1sA1 LYS 217 HG3 -0.05 0.03 0.10 -0.04 1.46 1.50 2z1sA1 LYS 217 HD2 -0.72 0.06 0.17 -0.04 1.69 1.16 2z1sA1 LYS 217 HD3 -1.32 -0.04 0.04 -0.04 1.68 0.32 2z1sA1 LYS 217 HE2 -0.12 0.05 0.03 -0.04 2.99 2.91 2z1sA1 LYS 217 HE3 -0.22 -0.02 0.04 -0.04 2.99 2.75 2z1sA1 ILE 218 H 0.09 0.18 0.26 -0.55 8.25 8.23 2z1sA1 ILE 218 HA 0.24 0.33 0.96 -0.75 4.18 4.96 2z1sA1 ILE 218 HB -0.45 0.08 -0.19 -0.04 1.89 1.29 2z1sA1 ILE 218 HG12 -0.12 -0.02 -0.20 -0.04 1.49 1.11 2z1sA1 ILE 218 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 2z1sA1 ILE 218 HG23 -0.32 0.00 0.03 -0.04 0.93 0.60 2z1sA1 ILE 218 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.45 2z1sA1 GLY 219 H -0.13 0.43 0.29 -0.55 8.43 8.48 2z1sA1 GLY 219 HA2 -0.35 0.13 0.61 -0.51 4.01 3.89 2z1sA1 GLY 219 HA3 -1.30 0.24 0.46 -0.51 4.01 2.90 2z1sA1 ILE 220 H -0.41 0.31 0.26 -0.55 8.25 7.86 2z1sA1 ILE 220 HA -0.14 -0.09 0.85 -0.75 4.18 4.05 2z1sA1 ILE 220 HB -1.01 0.07 0.19 -0.04 1.89 1.10 2z1sA1 ILE 220 HG12 -0.18 0.06 0.06 -0.04 1.49 1.39 2z1sA1 ILE 220 HG13 -0.16 -0.20 0.30 -0.04 1.21 1.10 2z1sA1 ILE 220 HG23 -0.36 0.04 -0.06 -0.04 0.93 0.51 2z1sA1 ILE 220 HD13 -0.25 0.01 0.08 -0.04 0.88 0.68 2z1sA1 THR 221 H -0.09 0.43 0.30 -0.55 8.28 8.37 2z1sA1 THR 221 HA -0.02 0.36 0.86 -0.75 4.39 4.84 2z1sA1 THR 221 HB -0.05 0.03 0.22 -0.04 4.32 4.47 2z1sA1 THR 221 HG23 -0.05 -0.05 -0.38 -0.04 1.22 0.70 2z1sA1 LEU 222 H -0.02 0.74 0.30 -0.55 8.37 8.84 2z1sA1 LEU 222 HA -0.07 0.03 1.06 -0.75 4.35 4.61 2z1sA1 LEU 222 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 2z1sA1 LEU 222 HB3 -0.05 0.02 0.11 -0.04 1.64 1.68 2z1sA1 LEU 222 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 2z1sA1 LEU 222 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 2z1sA1 LEU 222 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 2z1sA1 ASN 223 H -0.07 0.00 0.14 -0.55 8.53 8.06 2z1sA1 ASN 223 HA -0.04 0.25 1.00 -0.75 4.76 5.22 2z1sA1 ASN 223 HB2 -0.03 0.09 0.03 -0.04 2.88 2.93 2z1sA1 ASN 223 HB3 0.01 -0.06 0.09 -0.04 2.79 2.79 2z1sA1 ASN 223 HD21 -0.49 -0.04 -0.05 -0.04 7.03 6.40 2z1sA1 ASN 223 HD22 -0.19 0.07 -0.15 -0.04 7.74 7.43 2z1sA1 MET 224 H 0.01 0.50 0.27 -0.55 8.47 8.71 2z1sA1 MET 224 HA -0.03 0.17 0.87 -0.75 4.52 4.77 2z1sA1 MET 224 HB2 0.12 0.01 -0.06 -0.04 2.15 2.18 2z1sA1 MET 224 HB3 0.09 -0.03 0.01 -0.04 2.03 2.06 2z1sA1 MET 224 HG2 0.01 0.03 -0.58 -0.04 2.63 2.05 2z1sA1 MET 224 HG3 0.05 0.06 -0.18 -0.04 2.56 2.45 2z1sA1 MET 224 HE3 0.01 0.01 -0.07 -0.04 2.10 2.00 2z1sA1 GLU 225 H 0.04 0.24 0.11 -0.55 8.60 8.44 2z1sA1 GLU 225 HA 0.15 0.15 0.84 -0.75 4.29 4.68 2z1sA1 GLU 225 HB2 -0.09 0.15 0.12 -0.04 2.09 2.23 2z1sA1 GLU 225 HB3 -0.11 -0.05 -0.30 -0.04 1.99 1.49 2z1sA1 GLU 225 HG2 -0.04 -0.06 -0.07 -0.04 2.34 2.13 2z1sA1 GLU 225 HG3 -0.02 0.11 -0.32 -0.04 2.34 2.08 2z1sA1 HIS 226 H 0.40 0.17 0.13 -0.55 8.41 8.57 2z1sA1 HIS 226 HA 0.08 0.13 0.63 -0.75 4.63 4.72 2z1sA1 HIS 226 HB2 0.14 0.10 0.04 -0.04 3.26 3.51 2z1sA1 HIS 226 HB3 0.16 -0.09 0.02 -0.04 3.20 3.26 2z1sA1 HIS 226 HD2 0.04 -0.06 -0.22 -0.04 6.97 6.69 2z1sA1 HIS 226 HE1 0.03 0.05 -0.04 -0.04 7.75 7.74 2z1sA1 VAL 227 H -0.73 0.21 0.16 -0.55 8.24 7.33 2z1sA1 VAL 227 HA -0.15 0.25 1.07 -0.75 4.13 4.55 2z1sA1 VAL 227 HB -0.14 0.00 0.11 -0.04 2.12 2.05 2z1sA1 VAL 227 HG13 -0.09 0.00 -0.13 -0.04 0.97 0.72 2z1sA1 VAL 227 HG23 -0.05 0.03 -0.26 -0.04 0.95 0.63 2z1sA1 ASP 228 H -0.10 0.71 0.37 -0.55 8.40 8.83 2z1sA1 ASP 228 HA -0.07 0.13 0.91 -0.75 4.63 4.84 2z1sA1 ASP 228 HB2 -0.02 0.00 0.11 -0.04 2.71 2.76 2z1sA1 ASP 228 HB3 0.00 0.14 0.02 -0.04 2.70 2.82 2z1sA1 ALA 229 H -0.03 0.14 0.16 -0.55 8.40 8.13 2z1sA1 ALA 229 HA -0.04 0.12 0.69 -0.75 4.34 4.36 2z1sA1 ALA 229 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.36 2z1sA1 ALA 230 H -0.03 0.61 0.37 -0.55 8.40 8.81 2z1sA1 ALA 230 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2z1sA1 ALA 230 HB3 -0.02 -0.04 -0.06 -0.04 1.41 1.25 2z1sA1 SER 231 H -0.01 0.18 0.01 -0.55 8.46 8.09 2z1sA1 SER 231 HA 0.00 0.23 0.71 -0.75 4.49 4.68 2z1sA1 SER 231 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2z1sA1 SER 231 HB3 0.00 0.09 -0.15 -0.04 3.93 3.82 2z1sA1 GLU 232 H 0.00 0.18 0.12 -0.55 8.60 8.35 2z1sA1 GLU 232 HA -0.00 0.17 0.55 -0.75 4.29 4.26 2z1sA1 GLU 232 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2z1sA1 GLU 232 HB3 0.01 0.03 0.10 -0.04 1.99 2.08 2z1sA1 GLU 232 HG2 0.00 -0.01 -0.32 -0.04 2.34 1.97 2z1sA1 GLU 232 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 2z1sA1 ARG 233 H -0.00 -0.03 -0.33 -0.55 8.46 7.55 2z1sA1 ARG 233 HA -0.00 0.17 0.42 -0.75 4.34 4.18 2z1sA1 ARG 233 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.85 2z1sA1 ARG 233 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 2z1sA1 ARG 233 HG2 0.00 0.08 0.05 -0.04 1.67 1.76 2z1sA1 ARG 233 HG3 0.00 -0.02 0.04 -0.04 1.67 1.64 2z1sA1 ARG 233 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 2z1sA1 ARG 233 HD3 0.00 0.07 0.01 -0.04 3.22 3.27 2z1sA1 PRO 234 HA -0.01 0.12 0.46 -0.51 4.44 4.50 2z1sA1 PRO 234 HB2 -0.00 0.02 0.11 -0.04 2.28 2.36 2z1sA1 PRO 234 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2z1sA1 PRO 234 HG2 -0.00 0.08 0.12 -0.04 2.03 2.19 2z1sA1 PRO 234 HG3 -0.00 0.14 0.14 -0.04 2.03 2.26 2z1sA1 PRO 234 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2z1sA1 PRO 234 HD3 -0.00 0.18 0.29 -0.04 3.65 4.07 2z1sA1 GLU 235 H -0.01 0.17 -0.05 -0.55 8.60 8.17 2z1sA1 GLU 235 HA -0.02 0.12 0.43 -0.75 4.29 4.07 2z1sA1 GLU 235 HB2 -0.00 0.09 0.09 -0.04 2.09 2.23 2z1sA1 GLU 235 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2z1sA1 GLU 235 HG2 -0.01 -0.06 -0.17 -0.04 2.34 2.05 2z1sA1 GLU 235 HG3 0.00 0.10 -0.06 -0.04 2.34 2.34 2z1sA1 ASP 236 H -0.02 0.12 -0.37 -0.55 8.40 7.59 2z1sA1 ASP 236 HA -0.04 -0.07 0.65 -0.75 4.63 4.41 2z1sA1 ASP 236 HB2 -0.02 0.28 0.08 -0.04 2.71 3.01 2z1sA1 ASP 236 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 2z1sA1 VAL 237 H -0.03 0.40 -0.09 -0.55 8.24 7.97 2z1sA1 VAL 237 HA -0.04 0.03 0.54 -0.75 4.13 3.90 2z1sA1 VAL 237 HB -0.03 0.09 0.22 -0.04 2.12 2.36 2z1sA1 VAL 237 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 2z1sA1 VAL 237 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 2z1sA1 ALA 238 H -0.05 0.67 0.04 -0.55 8.40 8.51 2z1sA1 ALA 238 HA -0.09 0.02 0.46 -0.75 4.34 3.98 2z1sA1 ALA 238 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 2z1sA1 ALA 239 H -0.09 0.45 -0.27 -0.55 8.40 7.94 2z1sA1 ALA 239 HA -0.21 0.08 0.32 -0.75 4.34 3.78 2z1sA1 ALA 239 HB3 -0.09 0.04 -0.06 -0.04 1.41 1.26 2z1sA1 ALA 240 H -0.09 0.52 -0.30 -0.55 8.40 7.99 2z1sA1 ALA 240 HA -0.09 -0.04 0.33 -0.75 4.34 3.79 2z1sA1 ALA 240 HB3 -0.07 0.04 -0.07 -0.04 1.41 1.27 2z1sA1 ILE 241 H -0.10 0.49 -0.27 -0.55 8.25 7.81 2z1sA1 ILE 241 HA -0.06 0.00 0.32 -0.75 4.18 3.69 2z1sA1 ILE 241 HB -0.12 0.18 0.13 -0.04 1.89 2.04 2z1sA1 ILE 241 HG12 -0.06 0.33 0.05 -0.04 1.49 1.76 2z1sA1 ILE 241 HG13 -0.06 -0.06 -0.02 -0.04 1.21 1.03 2z1sA1 ILE 241 HG23 -0.06 -0.03 -0.03 -0.04 0.93 0.77 2z1sA1 ILE 241 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.77 2z1sA1 ARG 242 H -0.20 0.39 -0.45 -0.55 8.46 7.65 2z1sA1 ARG 242 HA -0.23 -0.01 0.35 -0.75 4.34 3.70 2z1sA1 ARG 242 HB2 -0.39 0.16 0.15 -0.04 1.90 1.78 2z1sA1 ARG 242 HB3 -0.50 -0.04 -0.02 -0.04 1.80 1.20 2z1sA1 ARG 242 HG2 -0.73 -0.07 -0.06 -0.04 1.67 0.76 2z1sA1 ARG 242 HG3 -0.52 0.04 -0.06 -0.04 1.67 1.08 2z1sA1 ARG 242 HD2 -3.11 0.00 -0.04 -0.04 3.22 0.04 2z1sA1 ARG 242 HD3 -1.46 -0.03 -0.06 -0.04 3.22 1.62 2z1sA1 ARG 243 H -0.15 0.47 0.04 -0.55 8.46 8.28 2z1sA1 ARG 243 HA 0.03 -0.03 0.45 -0.75 4.34 4.03 2z1sA1 ARG 243 HB2 -0.08 0.06 0.07 -0.04 1.90 1.90 2z1sA1 ARG 243 HB3 -0.05 0.11 0.03 -0.04 1.80 1.86 2z1sA1 ARG 243 HG2 -0.03 -0.02 -0.09 -0.04 1.67 1.49 2z1sA1 ARG 243 HG3 -0.00 0.02 -0.16 -0.04 1.67 1.49 2z1sA1 ARG 243 HD2 0.21 -0.08 0.06 -0.04 3.22 3.36 2z1sA1 ARG 243 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 2z1sA1 ASP 244 H -0.02 0.58 -0.30 -0.55 8.40 8.11 2z1sA1 ASP 244 HA 0.04 -0.00 0.46 -0.75 4.63 4.37 2z1sA1 ASP 244 HB2 -0.02 0.05 0.12 -0.04 2.71 2.81 2z1sA1 ASP 244 HB3 0.00 0.12 0.14 -0.04 2.70 2.92 2z1sA1 GLY 245 H 0.04 0.65 -0.01 -0.55 8.43 8.56 2z1sA1 GLY 245 HA2 0.16 -0.13 0.58 -0.51 4.01 4.11 2z1sA1 GLY 245 HA3 0.10 0.07 0.36 -0.51 4.01 4.03 2z1sA1 PHE 246 H 0.26 0.49 -0.30 -0.55 8.34 8.24 2z1sA1 PHE 246 HA 0.21 0.02 0.28 -0.75 4.62 4.37 2z1sA1 PHE 246 HB2 0.05 0.03 -0.03 -0.04 3.15 3.15 2z1sA1 PHE 246 HB3 0.07 0.12 0.18 -0.04 3.06 3.39 2z1sA1 PHE 246 HD2 0.15 0.03 -0.09 -0.04 7.28 7.33 2z1sA1 PHE 246 HE2 -0.11 -0.01 -0.08 -0.04 7.38 7.15 2z1sA1 PHE 246 HZ 0.33 -0.03 -0.07 -0.04 7.32 7.51 2z1sA1 ILE 247 H 0.22 0.50 0.06 -0.55 8.25 8.48 2z1sA1 ILE 247 HA -0.10 0.10 0.79 -0.75 4.18 4.22 2z1sA1 ILE 247 HB -0.07 0.02 0.07 -0.04 1.89 1.86 2z1sA1 ILE 247 HG12 0.17 -0.06 -0.02 -0.04 1.49 1.54 2z1sA1 ILE 247 HG13 0.00 0.04 -0.03 -0.04 1.21 1.18 2z1sA1 ILE 247 HG23 -0.78 0.01 -0.07 -0.04 0.93 0.06 2z1sA1 ILE 247 HD13 -0.35 -0.02 -0.09 -0.04 0.88 0.38 2z1sA1 ASN 248 H 0.14 0.43 0.10 -0.55 8.53 8.65 2z1sA1 ASN 248 HA 0.10 0.18 0.63 -0.75 4.76 4.92 2z1sA1 ASN 248 HB2 0.13 0.10 0.23 -0.04 2.88 3.30 2z1sA1 ASN 248 HB3 0.09 0.01 0.04 -0.04 2.79 2.89 2z1sA1 ASN 248 HD21 0.05 0.27 0.19 -0.04 7.03 7.49 2z1sA1 ASN 248 HD22 0.07 0.00 0.16 -0.04 7.74 7.93 2z1sA1 ARG 249 H 0.18 0.42 0.26 -0.55 8.46 8.77 2z1sA1 ARG 249 HA 0.10 0.04 0.29 -0.75 4.34 4.01 2z1sA1 ARG 249 HB2 0.18 -0.02 0.21 -0.04 1.90 2.23 2z1sA1 ARG 249 HB3 0.17 -0.02 0.10 -0.04 1.80 2.01 2z1sA1 ARG 249 HG2 0.31 0.04 0.01 -0.04 1.67 1.99 2z1sA1 ARG 249 HG3 0.24 -0.00 -0.02 -0.04 1.67 1.85 2z1sA1 ARG 249 HD2 0.10 0.05 -0.02 -0.04 3.22 3.31 2z1sA1 ARG 249 HD3 0.10 -0.01 -0.15 -0.04 3.22 3.12 2z1sA1 TRP 250 H 0.36 0.56 -0.10 -0.55 7.97 8.25 2z1sA1 TRP 250 HA 0.04 -0.01 0.48 -0.75 4.62 4.37 2z1sA1 TRP 250 HB2 0.02 0.19 0.13 -0.04 3.23 3.53 2z1sA1 TRP 250 HB3 -0.42 0.04 -0.17 -0.04 3.23 2.64 2z1sA1 TRP 250 HD1 -1.46 -0.01 -0.19 -0.04 7.22 5.52 2z1sA1 TRP 250 HE1 -0.15 -0.00 -0.04 -0.04 10.20 9.97 2z1sA1 TRP 250 HE3 0.03 -0.02 0.00 -0.04 7.59 7.56 2z1sA1 TRP 250 HZ2 -0.61 0.02 -0.04 -0.04 7.44 6.78 2z1sA1 TRP 250 HZ3 -0.12 -0.07 -0.16 -0.04 7.13 6.74 2z1sA1 TRP 250 HH2 -0.28 -0.01 -0.08 -0.04 7.19 6.77 2z1sA1 PHE 251 H 0.24 0.22 -0.50 -0.55 8.34 7.75 2z1sA1 PHE 251 HA 0.01 0.16 0.81 -0.75 4.62 4.84 2z1sA1 PHE 251 HB2 0.04 0.14 0.12 -0.04 3.15 3.41 2z1sA1 PHE 251 HB3 0.01 -0.05 0.06 -0.04 3.06 3.04 2z1sA1 PHE 251 HD2 0.15 0.16 -0.07 -0.04 7.28 7.48 2z1sA1 PHE 251 HE2 0.21 0.09 -0.03 -0.04 7.38 7.62 2z1sA1 PHE 251 HZ 0.06 -0.05 -0.02 -0.04 7.32 7.26 2z1sA1 ALA 252 H 0.01 0.57 0.21 -0.55 8.40 8.64 2z1sA1 ALA 252 HA -0.11 0.08 0.47 -0.75 4.34 4.03 2z1sA1 ALA 252 HB3 -0.90 -0.02 0.02 -0.04 1.41 0.47 2z1sA1 GLU 253 H -0.07 0.47 0.05 -0.55 8.60 8.50 2z1sA1 GLU 253 HA 0.15 -0.03 0.43 -0.75 4.29 4.09 2z1sA1 GLU 253 HB2 0.03 0.11 0.21 -0.04 2.09 2.40 2z1sA1 GLU 253 HB3 -0.15 0.21 0.11 -0.04 1.99 2.12 2z1sA1 GLU 253 HG2 -0.02 -0.07 -0.45 -0.04 2.34 1.75 2z1sA1 GLU 253 HG3 0.02 -0.05 -0.12 -0.04 2.34 2.15 2z1sA1 PRO 254 HA -0.27 -0.11 0.39 -0.51 4.44 3.94 2z1sA1 PRO 254 HB2 -0.30 0.07 -0.12 -0.04 2.28 1.89 2z1sA1 PRO 254 HB3 -0.57 -0.05 -0.12 -0.04 2.02 1.24 2z1sA1 PRO 254 HG2 -0.67 0.16 -0.01 -0.04 2.03 1.47 2z1sA1 PRO 254 HG3 -1.14 -0.04 -0.18 -0.04 2.03 0.64 2z1sA1 PRO 254 HD2 -0.22 0.09 -0.59 -0.04 3.68 2.93 2z1sA1 PRO 254 HD3 -0.29 0.11 -0.00 -0.04 3.65 3.43 2z1sA1 LEU 255 H -0.14 0.26 -0.37 -0.55 8.37 7.57 2z1sA1 LEU 255 HA -0.17 0.12 0.25 -0.75 4.35 3.80 2z1sA1 LEU 255 HB2 -0.21 -0.02 0.08 -0.04 1.64 1.45 2z1sA1 LEU 255 HB3 -0.24 0.07 0.12 -0.04 1.64 1.55 2z1sA1 LEU 255 HG -0.80 0.05 -0.26 -0.04 1.64 0.58 2z1sA1 LEU 255 HD13 -0.33 0.00 -0.02 -0.04 0.93 0.54 2z1sA1 LEU 255 HD23 -0.46 -0.01 -0.02 -0.04 0.89 0.36 2z1sA1 PHE 256 H 0.12 0.31 -0.13 -0.55 8.34 8.09 2z1sA1 PHE 256 HA 0.02 0.21 0.76 -0.75 4.62 4.86 2z1sA1 PHE 256 HB2 0.16 -0.04 0.16 -0.04 3.15 3.39 2z1sA1 PHE 256 HB3 0.11 0.05 0.07 -0.04 3.06 3.26 2z1sA1 PHE 256 HD2 -0.03 0.17 0.04 -0.04 7.28 7.42 2z1sA1 PHE 256 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 2z1sA1 PHE 256 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 2z1sA1 ASN 257 H 0.11 0.61 0.14 -0.55 8.53 8.84 2z1sA1 ASN 257 HA 0.06 0.26 0.95 -0.75 4.76 5.27 2z1sA1 ASN 257 HB2 0.04 -0.03 0.03 -0.04 2.88 2.88 2z1sA1 ASN 257 HB3 0.03 -0.05 0.14 -0.04 2.79 2.87 2z1sA1 ASN 257 HD21 0.13 -0.02 -0.09 -0.04 7.03 7.00 2z1sA1 ASN 257 HD22 0.13 0.26 -0.41 -0.04 7.74 7.68 2z1sA1 GLY 258 H -0.05 0.33 -0.13 -0.55 8.43 8.04 2z1sA1 GLY 258 HA2 -0.12 0.20 0.37 -0.51 4.01 3.96 2z1sA1 GLY 258 HA3 -0.06 0.01 0.32 -0.51 4.01 3.77 2z1sA1 LYS 259 H -0.14 0.23 -0.39 -0.55 8.42 7.56 2z1sA1 LYS 259 HA -0.19 0.09 0.67 -0.75 4.32 4.14 2z1sA1 LYS 259 HB2 -0.06 -0.04 0.05 -0.04 1.87 1.78 2z1sA1 LYS 259 HB3 -0.06 0.11 -0.17 -0.04 1.79 1.63 2z1sA1 LYS 259 HG2 -0.04 0.01 -0.24 -0.04 1.46 1.14 2z1sA1 LYS 259 HG3 -0.04 -0.05 -0.33 -0.04 1.46 1.00 2z1sA1 LYS 259 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.52 2z1sA1 LYS 259 HD3 -0.02 0.13 -0.08 -0.04 1.68 1.68 2z1sA1 LYS 259 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2z1sA1 LYS 259 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2z1sA1 TYR 260 H -0.12 0.11 0.06 -0.55 8.29 7.79 2z1sA1 TYR 260 HA -0.52 0.25 0.77 -0.75 4.56 4.30 2z1sA1 TYR 260 HB2 -0.33 -0.04 0.05 -0.04 3.06 2.70 2z1sA1 TYR 260 HB3 -0.93 0.01 0.02 -0.04 2.98 2.03 2z1sA1 TYR 260 HD2 -1.24 0.03 0.05 -0.04 7.15 5.95 2z1sA1 TYR 260 HE2 -0.45 0.05 -0.02 -0.04 6.85 6.38 2z1sA1 PRO 261 HA 0.05 0.09 0.49 -0.51 4.44 4.56 2z1sA1 PRO 261 HB2 0.20 -0.19 0.08 -0.04 2.28 2.33 2z1sA1 PRO 261 HB3 0.12 0.05 0.08 -0.04 2.02 2.22 2z1sA1 PRO 261 HG2 0.38 0.05 -0.14 -0.04 2.03 2.29 2z1sA1 PRO 261 HG3 0.13 0.10 -0.21 -0.04 2.03 2.01 2z1sA1 PRO 261 HD2 -0.16 0.08 0.15 -0.04 3.68 3.71 2z1sA1 PRO 261 HD3 -0.15 0.35 0.13 -0.04 3.65 3.95 2z1sA1 GLU 262 H 0.04 0.21 0.19 -0.55 8.60 8.49 2z1sA1 GLU 262 HA 0.05 0.12 0.26 -0.75 4.29 3.96 2z1sA1 GLU 262 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 2z1sA1 GLU 262 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 2z1sA1 GLU 262 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2z1sA1 GLU 262 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2z1sA1 ASP 263 H 0.03 0.10 -0.11 -0.55 8.40 7.87 2z1sA1 ASP 263 HA 0.03 0.11 0.39 -0.75 4.63 4.40 2z1sA1 ASP 263 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.70 2z1sA1 ASP 263 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2z1sA1 MET 264 H 0.03 0.04 -0.35 -0.55 8.47 7.65 2z1sA1 MET 264 HA -0.31 0.06 0.49 -0.75 4.52 4.00 2z1sA1 MET 264 HB2 0.31 0.14 0.06 -0.04 2.15 2.62 2z1sA1 MET 264 HB3 -0.38 0.03 -0.06 -0.04 2.03 1.57 2z1sA1 MET 264 HG2 0.08 -0.07 0.00 -0.04 2.63 2.60 2z1sA1 MET 264 HG3 0.16 0.06 -0.10 -0.04 2.56 2.63 2z1sA1 MET 264 HE3 -0.29 -0.00 -0.10 -0.04 2.10 1.67 2z1sA1 VAL 265 H 0.18 0.69 -0.08 -0.55 8.24 8.48 2z1sA1 VAL 265 HA 0.14 -0.03 0.39 -0.75 4.13 3.88 2z1sA1 VAL 265 HB 0.09 0.08 0.07 -0.04 2.12 2.32 2z1sA1 VAL 265 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2z1sA1 VAL 265 HG23 0.23 0.02 -0.08 -0.04 0.95 1.07 2z1sA1 GLU 266 H 0.03 0.65 -0.18 -0.55 8.60 8.56 2z1sA1 GLU 266 HA 0.01 0.01 0.52 -0.75 4.29 4.07 2z1sA1 GLU 266 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 2z1sA1 GLU 266 HB3 0.07 0.06 0.11 -0.04 1.99 2.19 2z1sA1 GLU 266 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 2z1sA1 GLU 266 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.29 2z1sA1 TRP 267 H 0.11 0.62 -0.04 -0.55 7.97 8.12 2z1sA1 TRP 267 HA -0.09 0.00 0.29 -0.75 4.62 4.07 2z1sA1 TRP 267 HB2 -0.17 0.02 0.11 -0.04 3.23 3.16 2z1sA1 TRP 267 HB3 -0.41 0.01 0.12 -0.04 3.23 2.91 2z1sA1 TRP 267 HD1 -0.02 -0.06 -0.26 -0.04 7.22 6.84 2z1sA1 TRP 267 HE1 -0.07 0.25 0.03 -0.04 10.20 10.37 2z1sA1 TRP 267 HE3 -0.07 -0.01 -0.02 -0.04 7.59 7.45 2z1sA1 TRP 267 HZ2 -0.06 0.04 -0.13 -0.04 7.44 7.26 2z1sA1 TRP 267 HZ3 -0.04 -0.04 -0.02 -0.04 7.13 6.98 2z1sA1 TRP 267 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.07 2z1sA1 TYR 268 H -0.10 0.58 -0.18 -0.55 8.29 8.04 2z1sA1 TYR 268 HA -0.01 0.05 0.45 -0.75 4.56 4.30 2z1sA1 TYR 268 HB2 -0.21 0.08 -0.02 -0.04 3.06 2.87 2z1sA1 TYR 268 HB3 -0.19 -0.14 -0.12 -0.04 2.98 2.49 2z1sA1 TYR 268 HD2 -0.58 0.02 -0.17 -0.04 7.15 6.37 2z1sA1 TYR 268 HE2 -1.30 -0.02 -0.13 -0.04 6.85 5.37 2z1sA1 GLY 269 H 0.02 0.48 -0.22 -0.55 8.43 8.17 2z1sA1 GLY 269 HA2 -0.03 0.11 0.35 -0.51 4.01 3.93 2z1sA1 GLY 269 HA3 -0.09 0.04 0.22 -0.51 4.01 3.67 2z1sA1 THR 270 H -0.16 0.24 0.22 -0.55 8.28 8.02 2z1sA1 THR 270 HA -0.05 0.04 0.40 -0.75 4.39 4.03 2z1sA1 THR 270 HB -0.16 0.03 0.18 -0.04 4.32 4.32 2z1sA1 THR 270 HG23 -0.46 0.02 0.02 -0.04 1.22 0.76 2z1sA1 TYR 271 H -0.05 0.55 -0.04 -0.55 8.29 8.20 2z1sA1 TYR 271 HA 0.12 0.03 0.39 -0.75 4.56 4.34 2z1sA1 TYR 271 HB2 0.13 0.23 0.00 -0.04 3.06 3.39 2z1sA1 TYR 271 HB3 0.32 -0.07 -0.11 -0.04 2.98 3.07 2z1sA1 TYR 271 HD2 0.07 0.04 0.06 -0.04 7.15 7.29 2z1sA1 TYR 271 HE2 0.03 0.04 0.04 -0.04 6.85 6.92 2z1sA1 LEU 272 H 0.14 0.45 -0.59 -0.55 8.37 7.83 2z1sA1 LEU 272 HA 0.34 0.16 0.67 -0.75 4.35 4.77 2z1sA1 LEU 272 HB2 0.08 0.26 -0.02 -0.04 1.64 1.92 2z1sA1 LEU 272 HB3 0.02 -0.23 0.05 -0.04 1.64 1.44 2z1sA1 LEU 272 HG 0.16 -0.02 -0.00 -0.04 1.64 1.73 2z1sA1 LEU 272 HD13 -0.17 0.00 -0.19 -0.04 0.93 0.53 2z1sA1 LEU 272 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.95 2z1sA1 ASN 273 H 0.11 0.44 -0.26 -0.55 8.53 8.27 2z1sA1 ASN 273 HA 0.03 0.10 0.34 -0.75 4.76 4.48 2z1sA1 ASN 273 HB2 0.12 0.02 -0.16 -0.04 2.88 2.82 2z1sA1 ASN 273 HB3 0.06 -0.05 0.04 -0.04 2.79 2.79 2z1sA1 ASN 273 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 2z1sA1 ASN 273 HD22 0.07 0.09 0.08 -0.04 7.74 7.94 2z1sA1 GLY 274 H -0.02 0.10 -0.37 -0.55 8.43 7.60 2z1sA1 GLY 274 HA2 -0.05 0.01 0.23 -0.51 4.01 3.70 2z1sA1 GLY 274 HA3 -0.05 0.09 0.44 -0.51 4.01 3.98 2z1sA1 LEU 275 H -0.18 0.35 -0.08 -0.55 8.37 7.91 2z1sA1 LEU 275 HA -0.82 -0.01 0.29 -0.75 4.35 3.06 2z1sA1 LEU 275 HB2 -0.16 0.04 -0.29 -0.04 1.64 1.20 2z1sA1 LEU 275 HB3 -0.25 0.02 0.25 -0.04 1.64 1.62 2z1sA1 LEU 275 HG -0.30 -0.02 0.05 -0.04 1.64 1.32 2z1sA1 LEU 275 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.80 2z1sA1 LEU 275 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2z1sA1 ASP 276 H -0.24 0.28 -0.35 -0.55 8.40 7.54 2z1sA1 ASP 276 HA -0.11 0.14 0.20 -0.75 4.63 4.11 2z1sA1 ASP 276 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 2z1sA1 ASP 276 HB3 -0.04 0.20 0.09 -0.04 2.70 2.91 2z1sA1 PHE 277 H -0.36 0.04 -0.25 -0.55 8.34 7.22 2z1sA1 PHE 277 HA 0.07 0.10 0.57 -0.75 4.62 4.61 2z1sA1 PHE 277 HB2 0.11 -0.01 0.08 -0.04 3.15 3.28 2z1sA1 PHE 277 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 2z1sA1 PHE 277 HD2 -0.25 0.00 -0.18 -0.04 7.28 6.81 2z1sA1 PHE 277 HE2 -0.06 -0.00 -0.05 -0.04 7.38 7.23 2z1sA1 PHE 277 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 2z1sA1 VAL 278 H -0.38 0.58 -0.38 -0.55 8.24 7.51 2z1sA1 VAL 278 HA -0.06 -0.01 0.60 -0.75 4.13 3.91 2z1sA1 VAL 278 HB -0.16 0.20 0.22 -0.04 2.12 2.34 2z1sA1 VAL 278 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.85 2z1sA1 VAL 278 HG23 -0.39 -0.05 0.00 -0.04 0.95 0.48 2z1sA1 GLN 279 H 0.19 0.12 0.16 -0.55 8.47 8.40 2z1sA1 GLN 279 HA 0.05 0.22 0.75 -0.75 4.36 4.62 2z1sA1 GLN 279 HB2 0.09 -0.06 0.01 -0.04 2.15 2.15 2z1sA1 GLN 279 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2z1sA1 GLN 279 HG2 0.15 0.06 0.02 -0.04 2.40 2.59 2z1sA1 GLN 279 HG3 0.09 -0.05 0.02 -0.04 2.39 2.41 2z1sA1 GLN 279 HE21 0.06 0.05 -0.07 -0.04 6.97 6.96 2z1sA1 GLN 279 HE22 0.10 -0.02 -0.50 -0.04 7.69 7.22 2z1sA1 PRO 280 HA 0.02 -0.01 0.57 -0.51 4.44 4.50 2z1sA1 PRO 280 HB2 0.02 0.02 0.14 -0.04 2.28 2.41 2z1sA1 PRO 280 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2z1sA1 PRO 280 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 2z1sA1 PRO 280 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2z1sA1 PRO 280 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 2z1sA1 PRO 280 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 2z1sA1 GLY 281 H 0.02 0.12 0.22 -0.55 8.43 8.25 2z1sA1 GLY 281 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2z1sA1 GLY 281 HA3 0.01 0.24 0.62 -0.51 4.01 4.37 2z1sA1 ASP 282 H 0.06 0.49 -0.11 -0.55 8.40 8.30 2z1sA1 ASP 282 HA 0.04 0.09 0.37 -0.75 4.63 4.37 2z1sA1 ASP 282 HB2 0.21 0.04 0.20 -0.04 2.71 3.12 2z1sA1 ASP 282 HB3 0.24 0.01 -0.01 -0.04 2.70 2.91 2z1sA1 MET 283 H 0.07 0.14 0.04 -0.55 8.47 8.17 2z1sA1 MET 283 HA -0.04 0.04 0.28 -0.75 4.52 4.04 2z1sA1 MET 283 HB2 -0.03 0.02 0.05 -0.04 2.15 2.14 2z1sA1 MET 283 HB3 -0.10 0.14 0.04 -0.04 2.03 2.06 2z1sA1 MET 283 HG2 0.04 -0.10 0.10 -0.04 2.63 2.63 2z1sA1 MET 283 HG3 -0.04 0.08 0.04 -0.04 2.56 2.60 2z1sA1 MET 283 HE3 -0.66 0.00 -0.28 -0.04 2.10 1.12 2z1sA1 GLU 284 H -0.01 -0.04 -0.69 -0.55 8.60 7.31 2z1sA1 GLU 284 HA -0.03 0.15 0.47 -0.75 4.29 4.13 2z1sA1 GLU 284 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 2z1sA1 GLU 284 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 2z1sA1 GLU 284 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 2z1sA1 GLU 284 HG3 -0.01 -0.18 -0.02 -0.04 2.34 2.09 2z1sA1 LEU 285 H -0.02 0.39 0.04 -0.55 8.37 8.23 2z1sA1 LEU 285 HA -0.05 0.03 0.48 -0.75 4.35 4.05 2z1sA1 LEU 285 HB2 -0.02 0.00 0.15 -0.04 1.64 1.73 2z1sA1 LEU 285 HB3 -0.03 0.07 0.28 -0.04 1.64 1.92 2z1sA1 LEU 285 HG -0.07 -0.03 -0.17 -0.04 1.64 1.33 2z1sA1 LEU 285 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.73 2z1sA1 LEU 285 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 2z1sA1 ILE 286 H -0.05 0.46 -0.15 -0.55 8.25 7.95 2z1sA1 ILE 286 HA -0.04 -0.03 0.45 -0.75 4.18 3.80 2z1sA1 ILE 286 HB -0.09 0.05 -0.01 -0.04 1.89 1.80 2z1sA1 ILE 286 HG12 -0.09 -0.02 -0.49 -0.04 1.49 0.85 2z1sA1 ILE 286 HG13 -0.09 0.00 -0.13 -0.04 1.21 0.95 2z1sA1 ILE 286 HG23 -0.12 0.02 -0.37 -0.04 0.93 0.41 2z1sA1 ILE 286 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 2z1sA1 GLN 287 H -0.07 0.35 -0.23 -0.55 8.47 7.97 2z1sA1 GLN 287 HA -0.10 0.05 0.38 -0.75 4.36 3.93 2z1sA1 GLN 287 HB2 -0.08 -0.04 0.18 -0.04 2.15 2.18 2z1sA1 GLN 287 HB3 -0.05 -0.03 0.28 -0.04 2.02 2.17 2z1sA1 GLN 287 HG2 -0.04 -0.01 0.00 -0.04 2.40 2.31 2z1sA1 GLN 287 HG3 -0.04 0.01 -0.41 -0.04 2.39 1.90 2z1sA1 GLN 287 HE21 0.01 -0.09 -0.13 -0.04 6.97 6.72 2z1sA1 GLN 287 HE22 0.03 0.57 -0.07 -0.04 7.69 8.18 2z1sA1 GLN 288 H -0.05 0.29 0.33 -0.55 8.47 8.49 2z1sA1 GLN 288 HA -0.06 0.14 0.90 -0.75 4.36 4.59 2z1sA1 GLN 288 HB2 -0.12 0.02 0.07 -0.04 2.15 2.08 2z1sA1 GLN 288 HB3 -0.10 -0.13 0.09 -0.04 2.02 1.84 2z1sA1 GLN 288 HG2 -0.06 0.07 -0.09 -0.04 2.40 2.28 2z1sA1 GLN 288 HG3 -0.08 0.17 -0.52 -0.04 2.39 1.92 2z1sA1 GLN 288 HE21 -0.10 -0.14 -0.00 -0.04 6.97 6.68 2z1sA1 GLN 288 HE22 -0.10 0.26 0.08 -0.04 7.69 7.88 2z1sA1 PRO 289 HA -0.35 -0.05 0.32 -0.51 4.44 3.84 2z1sA1 PRO 289 HB2 -0.04 0.14 -0.04 -0.04 2.28 2.30 2z1sA1 PRO 289 HB3 -0.45 -0.05 0.02 -0.04 2.02 1.50 2z1sA1 PRO 289 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2z1sA1 PRO 289 HG3 -0.52 0.06 -0.02 -0.04 2.03 1.50 2z1sA1 PRO 289 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 2z1sA1 PRO 289 HD3 -0.10 0.28 0.00 -0.04 3.65 3.79 2z1sA1 GLY 290 H -0.05 -0.01 -0.64 -0.55 8.43 7.18 2z1sA1 GLY 290 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.73 2z1sA1 GLY 290 HA3 -0.07 0.03 0.51 -0.51 4.01 3.97 2z1sA1 ASP 291 H -0.05 0.49 0.44 -0.55 8.40 8.74 2z1sA1 ASP 291 HA 0.10 0.12 0.53 -0.75 4.63 4.63 2z1sA1 ASP 291 HB2 0.17 -0.20 0.28 -0.04 2.71 2.93 2z1sA1 ASP 291 HB3 0.22 0.00 0.13 -0.04 2.70 3.02 2z1sA1 PHE 292 H -0.14 0.34 0.19 -0.55 8.34 8.17 2z1sA1 PHE 292 HA 0.13 0.26 0.40 -0.75 4.62 4.66 2z1sA1 PHE 292 HB2 0.13 -0.02 -0.14 -0.04 3.15 3.09 2z1sA1 PHE 292 HB3 0.24 0.11 -0.16 -0.04 3.06 3.21 2z1sA1 PHE 292 HD2 0.20 -0.01 -0.57 -0.04 7.28 6.86 2z1sA1 PHE 292 HE2 0.17 -0.04 -0.36 -0.04 7.38 7.11 2z1sA1 PHE 292 HZ 0.10 0.00 -0.27 -0.04 7.32 7.11 2z1sA1 LEU 293 H 0.30 0.70 0.32 -0.55 8.37 9.15 2z1sA1 LEU 293 HA -0.00 0.18 1.10 -0.75 4.35 4.88 2z1sA1 LEU 293 HB2 0.29 0.07 0.00 -0.04 1.64 1.96 2z1sA1 LEU 293 HB3 0.23 0.03 0.12 -0.04 1.64 1.97 2z1sA1 LEU 293 HG 0.14 -0.06 -0.35 -0.04 1.64 1.33 2z1sA1 LEU 293 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 2z1sA1 LEU 293 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.03 2z1sA1 GLY 294 H 0.03 0.70 0.30 -0.55 8.43 8.91 2z1sA1 GLY 294 HA2 0.19 0.17 0.87 -0.51 4.01 4.73 2z1sA1 GLY 294 HA3 0.16 -0.03 0.36 -0.51 4.01 3.98 2z1sA1 ILE 295 H 0.08 0.81 0.50 -0.55 8.25 9.10 2z1sA1 ILE 295 HA 0.04 0.34 1.10 -0.75 4.18 4.91 2z1sA1 ILE 295 HB 0.13 0.06 0.03 -0.04 1.89 2.07 2z1sA1 ILE 295 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 2z1sA1 ILE 295 HG13 0.08 0.11 -0.33 -0.04 1.21 1.03 2z1sA1 ILE 295 HG23 0.16 -0.03 -0.18 -0.04 0.93 0.83 2z1sA1 ILE 295 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 2z1sA1 ASN 296 H -0.01 0.57 0.38 -0.55 8.53 8.91 2z1sA1 ASN 296 HA -0.14 0.21 0.98 -0.75 4.76 5.06 2z1sA1 ASN 296 HB2 -0.06 -0.10 0.13 -0.04 2.88 2.81 2z1sA1 ASN 296 HB3 -0.19 0.02 -0.05 -0.04 2.79 2.53 2z1sA1 ASN 296 HD21 -0.11 0.01 -0.22 -0.04 7.03 6.67 2z1sA1 ASN 296 HD22 -0.04 -0.06 -0.18 -0.04 7.74 7.42 2z1sA1 TYR 297 H -0.39 0.65 0.34 -0.55 8.29 8.33 2z1sA1 TYR 297 HA -0.26 0.25 1.10 -0.75 4.56 4.90 2z1sA1 TYR 297 HB2 -0.22 0.02 -0.14 -0.04 3.06 2.68 2z1sA1 TYR 297 HB3 -0.88 0.04 0.03 -0.04 2.98 2.13 2z1sA1 TYR 297 HD2 -0.47 0.08 -0.16 -0.04 7.15 6.55 2z1sA1 TYR 297 HE2 0.14 -0.11 -0.18 -0.04 6.85 6.66 2z1sA1 TYR 298 H -0.83 0.11 0.23 -0.55 8.29 7.24 2z1sA1 TYR 298 HA -0.12 0.21 0.92 -0.75 4.56 4.82 2z1sA1 TYR 298 HB2 -0.47 -0.03 0.03 -0.04 3.06 2.56 2z1sA1 TYR 298 HB3 0.22 0.00 0.03 -0.04 2.98 3.19 2z1sA1 TYR 298 HD2 0.00 0.09 -0.06 -0.04 7.15 7.14 2z1sA1 TYR 298 HE2 -0.14 -0.05 -0.20 -0.04 6.85 6.42 2z1sA1 THR 299 H -0.69 0.22 0.30 -0.55 8.28 7.56 2z1sA1 THR 299 HA 0.02 0.16 0.77 -0.75 4.39 4.59 2z1sA1 THR 299 HB 0.06 0.00 -0.42 -0.04 4.32 3.92 2z1sA1 THR 299 HG23 -0.35 0.00 -0.19 -0.04 1.22 0.65 2z1sA1 ARG 300 H 0.09 0.20 0.18 -0.55 8.46 8.38 2z1sA1 ARG 300 HA 0.08 0.13 0.91 -0.75 4.34 4.70 2z1sA1 ARG 300 HB2 0.13 0.18 0.00 -0.04 1.90 2.17 2z1sA1 ARG 300 HB3 0.27 -0.10 -0.01 -0.04 1.80 1.92 2z1sA1 ARG 300 HG2 0.10 -0.04 -0.00 -0.04 1.67 1.69 2z1sA1 ARG 300 HG3 0.03 -0.01 -0.12 -0.04 1.67 1.53 2z1sA1 ARG 300 HD2 -0.03 0.07 -0.24 -0.04 3.22 2.98 2z1sA1 ARG 300 HD3 -0.09 -0.03 -0.11 -0.04 3.22 2.95 2z1sA1 SER 301 H -0.01 0.52 0.27 -0.55 8.46 8.69 2z1sA1 SER 301 HA -0.03 0.20 0.93 -0.75 4.49 4.84 2z1sA1 SER 301 HB2 -0.05 0.00 -0.05 -0.04 3.95 3.82 2z1sA1 SER 301 HB3 -0.04 0.03 -0.00 -0.04 3.93 3.87 2z1sA1 ILE 302 H -0.04 0.25 0.16 -0.55 8.25 8.08 2z1sA1 ILE 302 HA -0.04 0.29 0.76 -0.75 4.18 4.44 2z1sA1 ILE 302 HB -0.03 0.01 0.23 -0.04 1.89 2.06 2z1sA1 ILE 302 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.42 2z1sA1 ILE 302 HG13 -0.03 0.05 -0.04 -0.04 1.21 1.15 2z1sA1 ILE 302 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 2z1sA1 ILE 302 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.62 2z1sA1 ILE 303 H -0.05 0.74 0.28 -0.55 8.25 8.66 2z1sA1 ILE 303 HA -0.06 0.25 0.80 -0.75 4.18 4.42 2z1sA1 ILE 303 HB -0.07 0.03 -0.02 -0.04 1.89 1.79 2z1sA1 ILE 303 HG12 -0.06 -0.01 -0.28 -0.04 1.49 1.10 2z1sA1 ILE 303 HG13 -0.06 -0.02 -0.12 -0.04 1.21 0.97 2z1sA1 ILE 303 HG23 -0.08 0.01 -0.32 -0.04 0.93 0.50 2z1sA1 ILE 303 HD13 -0.06 0.02 -0.22 -0.04 0.88 0.57 2z1sA1 ARG 304 H -0.05 0.56 0.40 -0.55 8.46 8.81 2z1sA1 ARG 304 HA -0.04 -0.00 0.68 -0.75 4.34 4.23 2z1sA1 ARG 304 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.96 2z1sA1 ARG 304 HB3 -0.03 0.00 -0.07 -0.04 1.80 1.67 2z1sA1 ARG 304 HG2 -0.03 0.04 -0.08 -0.04 1.67 1.57 2z1sA1 ARG 304 HG3 -0.02 0.03 -0.24 -0.04 1.67 1.40 2z1sA1 ARG 304 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.08 2z1sA1 ARG 304 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 2z1sA1 SER 305 H -0.03 0.01 0.09 -0.55 8.46 7.99 2z1sA1 SER 305 HA -0.04 0.19 0.85 -0.75 4.49 4.73 2z1sA1 SER 305 HB2 -0.03 0.16 0.19 -0.04 3.95 4.23 2z1sA1 SER 305 HB3 -0.03 -0.02 -0.11 -0.04 3.93 3.73 2z1sA1 THR 306 H 0.00 0.66 0.20 -0.55 8.28 8.60 2z1sA1 THR 306 HA 0.01 0.14 0.42 -0.75 4.39 4.21 2z1sA1 THR 306 HB 0.02 -0.15 0.03 -0.04 4.32 4.18 2z1sA1 THR 306 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2z1sA1 ASN 307 H 0.02 0.14 0.04 -0.55 8.53 8.18 2z1sA1 ASN 307 HA 0.05 0.34 0.93 -0.75 4.76 5.33 2z1sA1 ASN 307 HB2 0.03 -0.05 -0.05 -0.04 2.88 2.77 2z1sA1 ASN 307 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 2z1sA1 ASN 307 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 2z1sA1 ASN 307 HD22 0.02 -0.03 0.05 -0.04 7.74 7.73 2z1sA1 ASP 308 H 0.04 0.01 -0.26 -0.55 8.40 7.64 2z1sA1 ASP 308 HA 0.03 0.18 0.27 -0.75 4.63 4.36 2z1sA1 ASP 308 HB2 0.03 0.00 0.14 -0.04 2.71 2.85 2z1sA1 ASP 308 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 2z1sA1 ALA 309 H 0.04 0.11 0.11 -0.55 8.40 8.12 2z1sA1 ALA 309 HA 0.04 0.25 0.54 -0.75 4.34 4.41 2z1sA1 ALA 309 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2z1sA1 SER 310 H 0.06 -0.03 -0.45 -0.55 8.46 7.49 2z1sA1 SER 310 HA 0.12 0.20 0.39 -0.75 4.49 4.45 2z1sA1 SER 310 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 2z1sA1 SER 310 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 2z1sA1 LEU 311 H 0.04 0.11 0.13 -0.55 8.37 8.11 2z1sA1 LEU 311 HA -0.04 0.17 0.39 -0.75 4.35 4.12 2z1sA1 LEU 311 HB2 -0.92 0.02 0.14 -0.04 1.64 0.84 2z1sA1 LEU 311 HB3 -0.66 -0.10 0.15 -0.04 1.64 1.00 2z1sA1 LEU 311 HG -2.64 -0.04 0.01 -0.04 1.64 -1.07 2z1sA1 LEU 311 HD13 -0.27 0.01 -0.18 -0.04 0.93 0.44 2z1sA1 LEU 311 HD23 -0.14 0.02 0.01 -0.04 0.89 0.74 2z1sA1 LEU 312 H -0.14 -0.02 -0.11 -0.55 8.37 7.56 2z1sA1 LEU 312 HA 0.24 0.22 0.30 -0.75 4.35 4.36 2z1sA1 LEU 312 HB2 -0.32 -0.07 -0.03 -0.04 1.64 1.18 2z1sA1 LEU 312 HB3 -0.27 0.01 -0.11 -0.04 1.64 1.23 2z1sA1 LEU 312 HG -1.00 -0.02 -0.10 -0.04 1.64 0.48 2z1sA1 LEU 312 HD13 -0.49 -0.01 -0.18 -0.04 0.93 0.21 2z1sA1 LEU 312 HD23 -0.15 0.03 -0.18 -0.04 0.89 0.55 2z1sA1 GLN 313 H 0.06 -0.01 -0.50 -0.55 8.47 7.48 2z1sA1 GLN 313 HA 0.05 -0.15 0.18 -0.75 4.36 3.69 2z1sA1 GLN 313 HB2 0.25 0.15 -0.03 -0.04 2.15 2.48 2z1sA1 GLN 313 HB3 0.10 0.07 0.08 -0.04 2.02 2.22 2z1sA1 GLN 313 HG2 0.09 -0.08 -0.17 -0.04 2.40 2.20 2z1sA1 GLN 313 HG3 0.20 0.15 -0.32 -0.04 2.39 2.38 2z1sA1 GLN 313 HE21 0.04 -0.05 -0.10 -0.04 6.97 6.83 2z1sA1 GLN 313 HE22 0.05 0.26 -0.36 -0.04 7.69 7.60 2z1sA1 VAL 314 H -0.03 0.13 -0.03 -0.55 8.24 7.75 2z1sA1 VAL 314 HA -0.05 0.22 0.82 -0.75 4.13 4.36 2z1sA1 VAL 314 HB -0.13 -0.13 -0.22 -0.04 2.12 1.59 2z1sA1 VAL 314 HG13 -0.09 -0.02 -0.27 -0.04 0.97 0.55 2z1sA1 VAL 314 HG23 -0.15 0.06 -0.18 -0.04 0.95 0.64 2z1sA1 GLU 315 H -0.05 0.67 0.30 -0.55 8.60 8.98 2z1sA1 GLU 315 HA -0.02 0.12 0.84 -0.75 4.29 4.47 2z1sA1 GLU 315 HB2 -0.01 -0.03 -0.24 -0.04 2.09 1.77 2z1sA1 GLU 315 HB3 -0.03 -0.03 -0.09 -0.04 1.99 1.80 2z1sA1 GLU 315 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 2z1sA1 GLU 315 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.26 2z1sA1 GLN 316 H -0.08 0.17 0.09 -0.55 8.47 8.11 2z1sA1 GLN 316 HA -0.11 0.18 0.79 -0.75 4.36 4.46 2z1sA1 GLN 316 HB2 -0.07 -0.05 0.04 -0.04 2.15 2.02 2z1sA1 GLN 316 HB3 -0.30 0.00 0.09 -0.04 2.02 1.77 2z1sA1 GLN 316 HG2 -0.24 0.11 -0.15 -0.04 2.40 2.08 2z1sA1 GLN 316 HG3 -0.10 -0.04 0.08 -0.04 2.39 2.29 2z1sA1 GLN 316 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.97 2z1sA1 GLN 316 HE22 0.15 0.05 -0.05 -0.04 7.69 7.80 2z1sA1 VAL 317 H -0.11 0.66 0.31 -0.55 8.24 8.55 2z1sA1 VAL 317 HA -0.08 0.05 0.59 -0.75 4.13 3.93 2z1sA1 VAL 317 HB -0.04 0.00 0.12 -0.04 2.12 2.16 2z1sA1 VAL 317 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 2z1sA1 VAL 317 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2z1sA1 HIS 318 H 0.03 0.15 0.08 -0.55 8.41 8.13 2z1sA1 HIS 318 HA 0.07 0.14 0.69 -0.75 4.63 4.78 2z1sA1 HIS 318 HB2 0.06 -0.05 0.17 -0.04 3.26 3.40 2z1sA1 HIS 318 HB3 0.08 0.09 0.01 -0.04 3.20 3.35 2z1sA1 HIS 318 HD2 0.05 -0.03 0.04 -0.04 6.97 6.99 2z1sA1 HIS 318 HE1 0.11 -0.03 -0.05 -0.04 7.75 7.74 2z1sA1 MET 319 H 0.10 0.27 0.13 -0.55 8.47 8.42 2z1sA1 MET 319 HA 0.09 -0.03 0.49 -0.75 4.52 4.32 2z1sA1 MET 319 HB2 0.10 0.03 0.13 -0.04 2.15 2.37 2z1sA1 MET 319 HB3 0.11 -0.02 -0.08 -0.04 2.03 1.99 2z1sA1 MET 319 HG2 0.04 0.04 0.00 -0.04 2.63 2.67 2z1sA1 MET 319 HG3 0.06 0.00 -0.02 -0.04 2.56 2.57 2z1sA1 MET 319 HE3 0.08 0.00 -0.01 -0.04 2.10 2.14 2z1sA1 GLU 320 H 0.09 0.04 0.18 -0.55 8.60 8.36 2z1sA1 GLU 320 HA 0.10 0.24 0.81 -0.75 4.29 4.68 2z1sA1 GLU 320 HB2 0.06 -0.04 0.02 -0.04 2.09 2.09 2z1sA1 GLU 320 HB3 0.06 0.01 0.12 -0.04 1.99 2.14 2z1sA1 GLU 320 HG2 0.09 0.09 -0.10 -0.04 2.34 2.38 2z1sA1 GLU 320 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 2z1sA1 GLU 321 H 0.09 -0.10 -0.07 -0.55 8.60 7.97 2z1sA1 GLU 321 HA 0.07 0.05 0.32 -0.75 4.29 3.98 2z1sA1 GLU 321 HB2 0.11 -0.06 0.01 -0.04 2.09 2.11 2z1sA1 GLU 321 HB3 0.10 0.11 0.15 -0.04 1.99 2.30 2z1sA1 GLU 321 HG2 0.07 -0.04 0.04 -0.04 2.34 2.36 2z1sA1 GLU 321 HG3 0.08 -0.02 0.04 -0.04 2.34 2.39 2z1sA1 PRO 322 HA 0.08 0.02 0.05 -0.51 4.44 4.08 2z1sA1 PRO 322 HB2 0.12 0.00 0.19 -0.04 2.28 2.55 2z1sA1 PRO 322 HB3 0.08 0.01 0.11 -0.04 2.02 2.18 2z1sA1 PRO 322 HG2 0.07 0.07 0.13 -0.04 2.03 2.27 2z1sA1 PRO 322 HG3 0.06 0.02 0.13 -0.04 2.03 2.20 2z1sA1 PRO 322 HD2 0.13 0.14 0.08 -0.04 3.68 3.99 2z1sA1 PRO 322 HD3 0.09 0.04 0.20 -0.04 3.65 3.93 2z1sA1 VAL 323 H 0.07 0.17 0.15 -0.55 8.24 8.08 2z1sA1 VAL 323 HA 0.15 0.18 0.91 -0.75 4.13 4.61 2z1sA1 VAL 323 HB 0.11 -0.17 -0.32 -0.04 2.12 1.70 2z1sA1 VAL 323 HG13 0.14 0.16 -0.44 -0.04 0.97 0.78 2z1sA1 VAL 323 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 2z1sA1 THR 324 H 0.09 0.64 0.21 -0.55 8.28 8.67 2z1sA1 THR 324 HA -0.09 0.11 0.66 -0.75 4.39 4.31 2z1sA1 THR 324 HB -0.37 0.23 0.26 -0.04 4.32 4.40 2z1sA1 THR 324 HG23 -0.04 0.06 0.01 -0.04 1.22 1.22 2z1sA1 ASP 325 H -0.30 0.71 0.39 -0.55 8.40 8.65 2z1sA1 ASP 325 HA -0.15 0.11 0.44 -0.75 4.63 4.27 2z1sA1 ASP 325 HB2 -0.21 -0.19 0.10 -0.04 2.71 2.37 2z1sA1 ASP 325 HB3 -0.36 0.03 -0.10 -0.04 2.70 2.23 2z1sA1 MET 326 H -0.45 -0.10 -0.85 -0.55 8.47 6.52 2z1sA1 MET 326 HA -0.88 0.30 0.88 -0.75 4.52 4.07 2z1sA1 MET 326 HB2 -1.38 -0.09 0.01 -0.04 2.15 0.65 2z1sA1 MET 326 HB3 -1.96 0.03 0.06 -0.04 2.03 0.12 2z1sA1 MET 326 HG2 -2.72 0.08 -0.04 -0.04 2.63 -0.08 2z1sA1 MET 326 HG3 -1.24 -0.01 -0.28 -0.04 2.56 0.99 2z1sA1 MET 326 HE3 -1.59 0.01 -0.06 -0.04 2.10 0.42 2z1sA1 GLY 327 H -0.11 0.49 -0.19 -0.55 8.43 8.07 2z1sA1 GLY 327 HA2 0.09 0.10 0.25 -0.51 4.01 3.94 2z1sA1 GLY 327 HA3 0.17 0.10 0.50 -0.51 4.01 4.27 2z1sA1 TRP 328 H 0.05 -0.15 -0.37 -0.55 7.97 6.96 2z1sA1 TRP 328 HA 0.08 0.14 0.51 -0.75 4.62 4.61 2z1sA1 TRP 328 HB2 -0.02 -0.13 0.02 -0.04 3.23 3.06 2z1sA1 TRP 328 HB3 0.06 0.09 -0.09 -0.04 3.23 3.25 2z1sA1 TRP 328 HD1 0.10 0.09 -0.36 -0.04 7.22 7.01 2z1sA1 TRP 328 HE1 0.27 0.03 -0.07 -0.04 10.20 10.39 2z1sA1 TRP 328 HE3 0.00 0.05 -0.08 -0.04 7.59 7.52 2z1sA1 TRP 328 HZ2 0.16 0.01 -0.08 -0.04 7.44 7.49 2z1sA1 TRP 328 HZ3 -0.86 0.02 -0.10 -0.04 7.13 6.15 2z1sA1 TRP 328 HH2 -0.33 -0.02 -0.11 -0.04 7.19 6.69 2z1sA1 GLU 329 H 0.24 0.13 0.18 -0.55 8.60 8.60 2z1sA1 GLU 329 HA 0.21 0.33 0.61 -0.75 4.29 4.69 2z1sA1 GLU 329 HB2 0.16 0.07 -0.03 -0.04 2.09 2.26 2z1sA1 GLU 329 HB3 0.16 -0.06 0.16 -0.04 1.99 2.21 2z1sA1 GLU 329 HG2 0.23 -0.19 -0.36 -0.04 2.34 1.97 2z1sA1 GLU 329 HG3 0.24 0.24 -0.47 -0.04 2.34 2.30 2z1sA1 ILE 330 H 0.23 0.83 0.26 -0.55 8.25 9.02 2z1sA1 ILE 330 HA 0.42 0.09 0.70 -0.75 4.18 4.64 2z1sA1 ILE 330 HB 0.20 0.01 0.14 -0.04 1.89 2.20 2z1sA1 ILE 330 HG12 0.22 -0.01 -0.29 -0.04 1.49 1.37 2z1sA1 ILE 330 HG13 0.41 -0.03 -0.11 -0.04 1.21 1.44 2z1sA1 ILE 330 HG23 0.22 -0.01 -0.09 -0.04 0.93 1.01 2z1sA1 ILE 330 HD13 0.43 -0.01 -0.25 -0.04 0.88 1.01 2z1sA1 HIS 331 H 0.41 0.24 -0.02 -0.55 8.41 8.49 2z1sA1 HIS 331 HA 0.09 0.20 0.65 -0.75 4.63 4.82 2z1sA1 HIS 331 HB2 0.15 0.08 -0.27 -0.04 3.26 3.19 2z1sA1 HIS 331 HB3 0.20 -0.07 0.12 -0.04 3.20 3.40 2z1sA1 HIS 331 HD2 0.09 0.08 -0.02 -0.04 6.97 7.07 2z1sA1 HIS 331 HE1 0.07 0.04 -0.05 -0.04 7.75 7.76 2z1sA1 PRO 332 HA -0.39 0.05 0.31 -0.51 4.44 3.90 2z1sA1 PRO 332 HB2 -0.22 0.15 -0.13 -0.04 2.28 2.04 2z1sA1 PRO 332 HB3 -0.75 0.04 -0.25 -0.04 2.02 1.02 2z1sA1 PRO 332 HG2 -0.17 0.03 0.02 -0.04 2.03 1.87 2z1sA1 PRO 332 HG3 -0.20 0.08 -0.04 -0.04 2.03 1.84 2z1sA1 PRO 332 HD2 -0.12 0.18 0.01 -0.04 3.68 3.71 2z1sA1 PRO 332 HD3 -0.09 0.12 -0.14 -0.04 3.65 3.50 2z1sA1 GLU 333 H -0.15 0.15 -0.24 -0.55 8.60 7.82 2z1sA1 GLU 333 HA 0.02 0.12 0.37 -0.75 4.29 4.04 2z1sA1 GLU 333 HB2 -0.07 0.06 0.07 -0.04 2.09 2.11 2z1sA1 GLU 333 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.86 2z1sA1 GLU 333 HG2 0.10 -0.04 -0.20 -0.04 2.34 2.16 2z1sA1 GLU 333 HG3 0.03 0.06 0.00 -0.04 2.34 2.39 2z1sA1 SER 334 H 0.30 0.31 -0.39 -0.55 8.46 8.13 2z1sA1 SER 334 HA -0.07 0.03 0.30 -0.75 4.49 4.00 2z1sA1 SER 334 HB2 0.39 0.26 0.08 -0.04 3.95 4.64 2z1sA1 SER 334 HB3 0.27 -0.07 -0.09 -0.04 3.93 4.01 2z1sA1 PHE 335 H 0.18 0.27 -0.12 -0.55 8.34 8.11 2z1sA1 PHE 335 HA -0.75 -0.01 0.57 -0.75 4.62 3.67 2z1sA1 PHE 335 HB2 -0.09 -0.05 0.05 -0.04 3.15 3.02 2z1sA1 PHE 335 HB3 -0.07 0.15 0.05 -0.04 3.06 3.15 2z1sA1 PHE 335 HD2 -0.17 -0.05 0.04 -0.04 7.28 7.06 2z1sA1 PHE 335 HE2 0.19 0.02 -0.08 -0.04 7.38 7.47 2z1sA1 PHE 335 HZ 0.21 0.02 -0.05 -0.04 7.32 7.46 2z1sA1 TYR 336 H 0.10 0.40 -0.18 -0.55 8.29 8.05 2z1sA1 TYR 336 HA -0.21 0.12 0.57 -0.75 4.56 4.29 2z1sA1 TYR 336 HB2 -0.05 0.01 0.15 -0.04 3.06 3.12 2z1sA1 TYR 336 HB3 -0.05 0.22 0.23 -0.04 2.98 3.35 2z1sA1 TYR 336 HD2 0.00 0.04 -0.06 -0.04 7.15 7.09 2z1sA1 TYR 336 HE2 0.06 0.05 -0.14 -0.04 6.85 6.77 2z1sA1 LYS 337 H -0.05 0.35 -0.03 -0.55 8.42 8.13 2z1sA1 LYS 337 HA -0.35 0.09 0.41 -0.75 4.32 3.72 2z1sA1 LYS 337 HB2 -0.59 -0.01 -0.02 -0.04 1.87 1.21 2z1sA1 LYS 337 HB3 -0.15 -0.01 0.06 -0.04 1.79 1.65 2z1sA1 LYS 337 HG2 0.13 0.07 -0.00 -0.04 1.46 1.61 2z1sA1 LYS 337 HG3 -0.13 -0.09 -0.11 -0.04 1.46 1.09 2z1sA1 LYS 337 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.48 2z1sA1 LYS 337 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2z1sA1 LYS 337 HE2 0.13 0.02 -0.08 -0.04 2.99 3.01 2z1sA1 LYS 337 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.94 2z1sA1 LEU 338 H -0.15 0.52 -0.21 -0.55 8.37 7.99 2z1sA1 LEU 338 HA 0.04 0.04 0.64 -0.75 4.35 4.31 2z1sA1 LEU 338 HB2 0.15 -0.10 0.01 -0.04 1.64 1.66 2z1sA1 LEU 338 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2z1sA1 LEU 338 HG 0.06 0.04 -0.25 -0.04 1.64 1.44 2z1sA1 LEU 338 HD13 0.16 -0.05 -0.25 -0.04 0.93 0.75 2z1sA1 LEU 338 HD23 0.20 -0.00 -0.20 -0.04 0.89 0.85 2z1sA1 LEU 339 H -0.32 0.57 -0.15 -0.55 8.37 7.92 2z1sA1 LEU 339 HA -0.36 0.00 0.35 -0.75 4.35 3.59 2z1sA1 LEU 339 HB2 -0.95 0.11 0.15 -0.04 1.64 0.91 2z1sA1 LEU 339 HB3 -2.15 -0.01 -0.05 -0.04 1.64 -0.61 2z1sA1 LEU 339 HG -0.51 0.04 0.02 -0.04 1.64 1.15 2z1sA1 LEU 339 HD13 -0.66 0.00 -0.08 -0.04 0.93 0.15 2z1sA1 LEU 339 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 2z1sA1 THR 340 H -0.58 0.54 -0.08 -0.55 8.28 7.61 2z1sA1 THR 340 HA 0.02 0.04 0.42 -0.75 4.39 4.12 2z1sA1 THR 340 HB -0.32 0.03 0.09 -0.04 4.32 4.08 2z1sA1 THR 340 HG23 -0.08 -0.02 -0.09 -0.04 1.22 1.00 2z1sA1 ARG 341 H -0.12 0.44 -0.28 -0.55 8.46 7.95 2z1sA1 ARG 341 HA -0.06 -0.02 0.46 -0.75 4.34 3.97 2z1sA1 ARG 341 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 2z1sA1 ARG 341 HB3 0.02 0.09 0.17 -0.04 1.80 2.03 2z1sA1 ARG 341 HG2 0.04 0.02 -0.17 -0.04 1.67 1.51 2z1sA1 ARG 341 HG3 -0.05 -0.06 0.06 -0.04 1.67 1.58 2z1sA1 ARG 341 HD2 0.08 0.02 0.02 -0.04 3.22 3.30 2z1sA1 ARG 341 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.21 2z1sA1 ILE 342 H -0.05 0.52 -0.23 -0.55 8.25 7.93 2z1sA1 ILE 342 HA 0.16 -0.05 0.32 -0.75 4.18 3.86 2z1sA1 ILE 342 HB -0.02 0.15 0.11 -0.04 1.89 2.10 2z1sA1 ILE 342 HG12 0.05 0.06 -0.10 -0.04 1.49 1.45 2z1sA1 ILE 342 HG13 0.10 -0.06 -0.07 -0.04 1.21 1.14 2z1sA1 ILE 342 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 2z1sA1 ILE 342 HD13 0.23 -0.05 -0.13 -0.04 0.88 0.88 2z1sA1 GLU 343 H 0.01 0.35 -0.22 -0.55 8.60 8.19 2z1sA1 GLU 343 HA 0.04 0.01 0.40 -0.75 4.29 3.99 2z1sA1 GLU 343 HB2 0.30 -0.03 0.03 -0.04 2.09 2.35 2z1sA1 GLU 343 HB3 0.14 0.08 0.11 -0.04 1.99 2.29 2z1sA1 GLU 343 HG2 0.06 0.04 -0.06 -0.04 2.34 2.34 2z1sA1 GLU 343 HG3 0.04 -0.09 -0.07 -0.04 2.34 2.18 2z1sA1 LYS 344 H -0.04 0.34 -0.05 -0.55 8.42 8.12 2z1sA1 LYS 344 HA -0.06 -0.01 0.39 -0.75 4.32 3.88 2z1sA1 LYS 344 HB2 -0.05 0.05 0.12 -0.04 1.87 1.96 2z1sA1 LYS 344 HB3 -0.10 -0.04 0.18 -0.04 1.79 1.79 2z1sA1 LYS 344 HG2 -0.09 -0.01 -0.12 -0.04 1.46 1.20 2z1sA1 LYS 344 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.38 2z1sA1 LYS 344 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2z1sA1 LYS 344 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2z1sA1 LYS 344 HE2 -0.09 0.03 0.01 -0.04 2.99 2.89 2z1sA1 LYS 344 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 2z1sA1 ASP 345 H -0.26 0.30 0.03 -0.55 8.40 7.92 2z1sA1 ASP 345 HA -0.37 0.07 0.61 -0.75 4.63 4.18 2z1sA1 ASP 345 HB2 -1.53 0.02 -0.03 -0.04 2.71 1.14 2z1sA1 ASP 345 HB3 -0.95 -0.09 0.10 -0.04 2.70 1.72 2z1sA1 PHE 346 H -0.45 0.04 0.07 -0.55 8.34 7.44 2z1sA1 PHE 346 HA -0.48 -0.04 0.40 -0.75 4.62 3.75 2z1sA1 PHE 346 HB2 -0.72 0.16 0.12 -0.04 3.15 2.67 2z1sA1 PHE 346 HB3 -1.85 -0.01 -0.01 -0.04 3.06 1.15 2z1sA1 PHE 346 HD2 -0.09 0.10 -0.08 -0.04 7.28 7.17 2z1sA1 PHE 346 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 2z1sA1 PHE 346 HZ 0.02 -0.10 -0.09 -0.04 7.32 7.11 2z1sA1 SER 347 H -0.25 0.85 0.48 -0.55 8.46 8.99 2z1sA1 SER 347 HA -0.19 0.06 0.21 -0.75 4.49 3.82 2z1sA1 SER 347 HB2 0.13 -0.01 0.02 -0.04 3.95 4.05 2z1sA1 SER 347 HB3 -0.08 -0.08 0.05 -0.04 3.93 3.78 2z1sA1 LYS 348 H -0.11 0.30 -0.34 -0.55 8.42 7.72 2z1sA1 LYS 348 HA -0.01 0.01 0.38 -0.75 4.32 3.94 2z1sA1 LYS 348 HB2 -0.00 -0.08 0.08 -0.04 1.87 1.83 2z1sA1 LYS 348 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 2z1sA1 LYS 348 HG2 -0.10 0.02 -0.42 -0.04 1.46 0.92 2z1sA1 LYS 348 HG3 -0.02 -0.00 -0.10 -0.04 1.46 1.30 2z1sA1 LYS 348 HD2 -0.04 -0.11 0.01 -0.04 1.69 1.52 2z1sA1 LYS 348 HD3 -0.08 0.33 0.08 -0.04 1.68 1.96 2z1sA1 LYS 348 HE2 -0.10 -0.12 0.02 -0.04 2.99 2.76 2z1sA1 LYS 348 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 2z1sA1 GLY 349 H 0.03 0.01 0.05 -0.55 8.43 7.97 2z1sA1 GLY 349 HA2 0.04 -0.08 0.35 -0.51 4.01 3.80 2z1sA1 GLY 349 HA3 0.04 0.01 0.63 -0.51 4.01 4.17 2z1sA1 LEU 350 H 0.11 0.68 -0.05 -0.55 8.37 8.56 2z1sA1 LEU 350 HA 0.12 0.05 0.53 -0.75 4.35 4.29 2z1sA1 LEU 350 HB2 0.18 0.01 0.08 -0.04 1.64 1.87 2z1sA1 LEU 350 HB3 0.22 -0.09 0.03 -0.04 1.64 1.76 2z1sA1 LEU 350 HG 0.19 0.10 -0.16 -0.04 1.64 1.73 2z1sA1 LEU 350 HD13 0.12 0.02 -0.04 -0.04 0.93 0.99 2z1sA1 LEU 350 HD23 0.22 -0.02 -0.23 -0.04 0.89 0.81 2z1sA1 PRO 351 HA 0.14 0.15 0.60 -0.51 4.44 4.82 2z1sA1 PRO 351 HB2 0.25 -0.02 0.12 -0.04 2.28 2.59 2z1sA1 PRO 351 HB3 0.14 -0.03 0.11 -0.04 2.02 2.20 2z1sA1 PRO 351 HG2 0.18 0.05 0.16 -0.04 2.03 2.39 2z1sA1 PRO 351 HG3 0.13 0.01 0.14 -0.04 2.03 2.26 2z1sA1 PRO 351 HD2 0.18 0.22 0.22 -0.04 3.68 4.27 2z1sA1 PRO 351 HD3 0.13 0.12 0.28 -0.04 3.65 4.14 2z1sA1 ILE 352 H 0.15 0.74 0.45 -0.55 8.25 9.04 2z1sA1 ILE 352 HA 0.21 0.19 0.89 -0.75 4.18 4.72 2z1sA1 ILE 352 HB 0.23 0.02 -0.03 -0.04 1.89 2.06 2z1sA1 ILE 352 HG12 0.17 -0.02 -0.07 -0.04 1.49 1.52 2z1sA1 ILE 352 HG13 0.19 0.29 -0.18 -0.04 1.21 1.46 2z1sA1 ILE 352 HG23 0.14 -0.04 -0.19 -0.04 0.93 0.79 2z1sA1 ILE 352 HD13 0.19 -0.05 -0.15 -0.04 0.88 0.83 2z1sA1 LEU 353 H 0.17 0.79 0.33 -0.55 8.37 9.12 2z1sA1 LEU 353 HA -0.03 0.12 0.93 -0.75 4.35 4.62 2z1sA1 LEU 353 HB2 -0.08 0.04 -0.12 -0.04 1.64 1.44 2z1sA1 LEU 353 HB3 -0.18 -0.07 -0.25 -0.04 1.64 1.10 2z1sA1 LEU 353 HG -0.36 -0.03 -0.19 -0.04 1.64 1.01 2z1sA1 LEU 353 HD13 -0.28 0.01 -0.23 -0.04 0.93 0.39 2z1sA1 LEU 353 HD23 -1.30 0.01 -0.24 -0.04 0.89 -0.68 2z1sA1 ILE 354 H 0.13 0.63 0.11 -0.55 8.25 8.56 2z1sA1 ILE 354 HA 0.13 0.23 1.10 -0.75 4.18 4.89 2z1sA1 ILE 354 HB 0.34 0.10 0.28 -0.04 1.89 2.57 2z1sA1 ILE 354 HG12 0.71 -0.05 -0.02 -0.04 1.49 2.09 2z1sA1 ILE 354 HG13 0.28 -0.01 -0.08 -0.04 1.21 1.37 2z1sA1 ILE 354 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 2z1sA1 ILE 354 HD13 0.33 0.02 -0.01 -0.04 0.88 1.18 2z1sA1 THR 355 H 0.00 0.38 0.14 -0.55 8.28 8.26 2z1sA1 THR 355 HA -0.26 0.13 0.51 -0.75 4.39 4.02 2z1sA1 THR 355 HB -0.20 -0.04 -0.09 -0.04 4.32 3.95 2z1sA1 THR 355 HG23 -0.25 0.02 -0.19 -0.04 1.22 0.76 2z1sA1 GLU 356 H -0.04 0.30 0.07 -0.55 8.60 8.39 2z1sA1 GLU 356 HA 0.14 0.27 0.35 -0.75 4.29 4.29 2z1sA1 GLU 356 HB2 -0.13 -0.11 -0.02 -0.04 2.09 1.79 2z1sA1 GLU 356 HB3 0.12 -0.05 -0.04 -0.04 1.99 1.97 2z1sA1 GLU 356 HG2 0.35 0.12 -0.06 -0.04 2.34 2.70 2z1sA1 GLU 356 HG3 0.01 -0.07 -0.68 -0.04 2.34 1.56 2z1sA1 ASN 357 H 0.14 0.20 0.15 -0.55 8.53 8.48 2z1sA1 ASN 357 HA -0.13 0.23 0.73 -0.75 4.76 4.84 2z1sA1 ASN 357 HB2 0.05 0.06 -0.09 -0.04 2.88 2.86 2z1sA1 ASN 357 HB3 -0.10 0.02 -0.05 -0.04 2.79 2.63 2z1sA1 ASN 357 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 2z1sA1 ASN 357 HD22 -0.12 0.32 0.18 -0.04 7.74 8.08 2z1sA1 GLY 358 H 0.38 0.37 0.26 -0.55 8.43 8.89 2z1sA1 GLY 358 HA2 0.33 0.10 0.48 -0.51 4.01 4.40 2z1sA1 GLY 358 HA3 0.43 0.17 0.40 -0.51 4.01 4.50 2z1sA1 ALA 359 H 0.12 0.37 0.18 -0.55 8.40 8.53 2z1sA1 ALA 359 HA -0.24 0.11 0.81 -0.75 4.34 4.27 2z1sA1 ALA 359 HB3 -0.81 0.01 -0.14 -0.04 1.41 0.44 2z1sA1 ALA 360 H -0.91 0.12 0.09 -0.55 8.40 7.15 2z1sA1 ALA 360 HA -0.60 0.60 1.01 -0.75 4.34 4.59 2z1sA1 ALA 360 HB3 -1.27 -0.06 -0.09 -0.04 1.41 -0.05 2z1sA1 MET 361 H -0.25 0.36 0.19 -0.55 8.47 8.23 2z1sA1 MET 361 HA -0.19 0.04 0.90 -0.75 4.52 4.51 2z1sA1 MET 361 HB2 -0.10 0.06 -0.07 -0.04 2.15 2.00 2z1sA1 MET 361 HB3 -0.09 0.03 0.11 -0.04 2.03 2.03 2z1sA1 MET 361 HG2 -0.16 0.12 -0.18 -0.04 2.63 2.37 2z1sA1 MET 361 HG3 -0.08 -0.26 -0.11 -0.04 2.56 2.07 2z1sA1 MET 361 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 2z1sA1 ARG 362 H -0.10 0.12 0.17 -0.55 8.46 8.10 2z1sA1 ARG 362 HA -0.07 0.09 0.61 -0.75 4.34 4.22 2z1sA1 ARG 362 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.88 2z1sA1 ARG 362 HB3 -0.04 0.09 0.06 -0.04 1.80 1.87 2z1sA1 ARG 362 HG2 -0.06 0.05 0.09 -0.04 1.67 1.71 2z1sA1 ARG 362 HG3 -0.06 -0.07 0.14 -0.04 1.67 1.64 2z1sA1 ARG 362 HD2 -0.03 0.03 0.04 -0.04 3.22 3.22 2z1sA1 ARG 362 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 2z1sA1 ASP 363 H -0.03 0.17 0.22 -0.55 8.40 8.21 2z1sA1 ASP 363 HA -0.04 0.13 0.88 -0.75 4.63 4.84 2z1sA1 ASP 363 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 2z1sA1 ASP 363 HB3 -0.02 -0.03 -0.07 -0.04 2.70 2.54 2z1sA1 GLU 364 H -0.06 0.19 0.08 -0.55 8.60 8.27 2z1sA1 GLU 364 HA -0.05 0.12 0.63 -0.75 4.29 4.24 2z1sA1 GLU 364 HB2 -0.03 0.07 -0.16 -0.04 2.09 1.93 2z1sA1 GLU 364 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 2z1sA1 GLU 364 HG2 -0.04 0.05 -0.24 -0.04 2.34 2.06 2z1sA1 GLU 364 HG3 -0.03 0.02 0.03 -0.04 2.34 2.33 2z1sA1 LEU 365 H -0.11 0.14 0.05 -0.55 8.37 7.91 2z1sA1 LEU 365 HA -0.15 0.19 0.74 -0.75 4.35 4.37 2z1sA1 LEU 365 HB2 -0.16 -0.01 0.09 -0.04 1.64 1.52 2z1sA1 LEU 365 HB3 -0.11 -0.04 -0.08 -0.04 1.64 1.37 2z1sA1 LEU 365 HG -0.37 -0.03 -0.14 -0.04 1.64 1.05 2z1sA1 LEU 365 HD13 -0.47 0.01 -0.12 -0.04 0.93 0.31 2z1sA1 LEU 365 HD23 -0.14 0.04 -0.26 -0.04 0.89 0.49 2z1sA1 VAL 366 H -0.08 0.72 0.26 -0.55 8.24 8.59 2z1sA1 VAL 366 HA -0.04 0.11 0.84 -0.75 4.13 4.29 2z1sA1 VAL 366 HB -0.04 0.04 0.12 -0.04 2.12 2.20 2z1sA1 VAL 366 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2z1sA1 VAL 366 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 2z1sA1 ASN 367 H -0.03 0.18 0.10 -0.55 8.53 8.23 2z1sA1 ASN 367 HA -0.02 0.05 0.34 -0.75 4.76 4.37 2z1sA1 ASN 367 HB2 -0.02 -0.05 -0.20 -0.04 2.88 2.57 2z1sA1 ASN 367 HB3 -0.02 0.08 0.21 -0.04 2.79 3.01 2z1sA1 ASN 367 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 2z1sA1 ASN 367 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.71 2z1sA1 GLY 368 H -0.05 0.02 -0.28 -0.55 8.43 7.58 2z1sA1 GLY 368 HA2 -0.06 -0.04 0.21 -0.51 4.01 3.60 2z1sA1 GLY 368 HA3 -0.04 0.07 0.29 -0.51 4.01 3.82 2z1sA1 GLN 369 H -0.05 0.79 -0.41 -0.55 8.47 8.26 2z1sA1 GLN 369 HA -0.05 0.20 0.68 -0.75 4.36 4.44 2z1sA1 GLN 369 HB2 -0.02 -0.08 0.15 -0.04 2.15 2.16 2z1sA1 GLN 369 HB3 -0.02 0.12 -0.03 -0.04 2.02 2.04 2z1sA1 GLN 369 HG2 -0.03 0.20 0.05 -0.04 2.40 2.58 2z1sA1 GLN 369 HG3 -0.03 -0.16 -0.17 -0.04 2.39 2.00 2z1sA1 GLN 369 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2z1sA1 GLN 369 HE22 -0.01 -0.07 -0.04 -0.04 7.69 7.53 2z1sA1 ILE 370 H -0.05 0.22 0.18 -0.55 8.25 8.05 2z1sA1 ILE 370 HA -0.08 0.32 1.07 -0.75 4.18 4.74 2z1sA1 ILE 370 HB -0.06 -0.10 0.26 -0.04 1.89 1.96 2z1sA1 ILE 370 HG12 -0.25 -0.02 -0.13 -0.04 1.49 1.05 2z1sA1 ILE 370 HG13 -0.22 0.05 -0.33 -0.04 1.21 0.68 2z1sA1 ILE 370 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2z1sA1 ILE 370 HD13 -0.13 0.03 -0.17 -0.04 0.88 0.56 2z1sA1 GLU 371 H -0.04 0.35 0.12 -0.55 8.60 8.47 2z1sA1 GLU 371 HA -0.02 0.10 0.63 -0.75 4.29 4.25 2z1sA1 GLU 371 HB2 -0.03 0.08 0.13 -0.04 2.09 2.23 2z1sA1 GLU 371 HB3 -0.02 -0.01 0.26 -0.04 1.99 2.18 2z1sA1 GLU 371 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2z1sA1 GLU 371 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 2z1sA1 ASP 372 H -0.02 0.31 0.12 -0.55 8.40 8.26 2z1sA1 ASP 372 HA -0.04 0.18 0.49 -0.75 4.63 4.50 2z1sA1 ASP 372 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 2z1sA1 ASP 372 HB3 -0.04 0.05 -0.03 -0.04 2.70 2.64 2z1sA1 THR 373 H -0.04 0.54 0.08 -0.55 8.28 8.31 2z1sA1 THR 373 HA -0.07 0.08 0.40 -0.75 4.39 4.04 2z1sA1 THR 373 HB -0.03 0.03 0.12 -0.04 4.32 4.40 2z1sA1 THR 373 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.11 2z1sA1 GLY 374 H -0.03 0.12 -0.09 -0.55 8.43 7.88 2z1sA1 GLY 374 HA2 -0.00 0.13 0.47 -0.51 4.01 4.10 2z1sA1 GLY 374 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2z1sA1 ARG 375 H -0.04 0.08 -0.17 -0.55 8.46 7.77 2z1sA1 ARG 375 HA -0.00 0.04 0.34 -0.75 4.34 3.96 2z1sA1 ARG 375 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.84 2z1sA1 ARG 375 HB3 -0.02 0.01 0.10 -0.04 1.80 1.85 2z1sA1 ARG 375 HG2 0.04 -0.00 -0.11 -0.04 1.67 1.55 2z1sA1 ARG 375 HG3 0.01 -0.09 0.07 -0.04 1.67 1.61 2z1sA1 ARG 375 HD2 0.00 0.13 -0.15 -0.04 3.22 3.16 2z1sA1 ARG 375 HD3 -0.08 0.47 0.17 -0.04 3.22 3.74 2z1sA1 GLN 376 H -0.06 0.44 -0.10 -0.55 8.47 8.21 2z1sA1 GLN 376 HA -0.20 0.07 0.51 -0.75 4.36 3.99 2z1sA1 GLN 376 HB2 -0.14 -0.05 0.08 -0.04 2.15 2.00 2z1sA1 GLN 376 HB3 -0.21 0.03 0.11 -0.04 2.02 1.90 2z1sA1 GLN 376 HG2 -1.13 0.01 -0.03 -0.04 2.40 1.21 2z1sA1 GLN 376 HG3 -0.45 -0.00 -0.02 -0.04 2.39 1.88 2z1sA1 GLN 376 HE21 -0.17 0.03 -0.04 -0.04 6.97 6.75 2z1sA1 GLN 376 HE22 -0.14 -0.05 -0.07 -0.04 7.69 7.39 2z1sA1 ARG 377 H -0.12 0.67 -0.05 -0.55 8.46 8.41 2z1sA1 ARG 377 HA -0.18 0.01 0.42 -0.75 4.34 3.84 2z1sA1 ARG 377 HB2 0.00 0.06 0.22 -0.04 1.90 2.13 2z1sA1 ARG 377 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2z1sA1 ARG 377 HG2 -0.09 -0.07 0.07 -0.04 1.67 1.55 2z1sA1 ARG 377 HG3 -0.07 0.83 0.24 -0.04 1.67 2.63 2z1sA1 ARG 377 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.03 2z1sA1 ARG 377 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2z1sA1 TYR 378 H 0.14 0.64 -0.18 -0.55 8.29 8.35 2z1sA1 TYR 378 HA 0.16 -0.03 0.35 -0.75 4.56 4.29 2z1sA1 TYR 378 HB2 0.09 -0.04 -0.00 -0.04 3.06 3.07 2z1sA1 TYR 378 HB3 0.07 0.07 0.08 -0.04 2.98 3.15 2z1sA1 TYR 378 HD2 0.17 0.04 -0.39 -0.04 7.15 6.93 2z1sA1 TYR 378 HE2 0.09 0.03 -0.09 -0.04 6.85 6.83 2z1sA1 ILE 379 H 0.26 0.67 0.00 -0.55 8.25 8.64 2z1sA1 ILE 379 HA 0.47 0.00 0.50 -0.75 4.18 4.40 2z1sA1 ILE 379 HB 0.07 0.07 0.15 -0.04 1.89 2.14 2z1sA1 ILE 379 HG12 0.27 0.21 0.12 -0.04 1.49 2.06 2z1sA1 ILE 379 HG13 0.28 -0.04 0.00 -0.04 1.21 1.41 2z1sA1 ILE 379 HG23 0.66 0.00 -0.13 -0.04 0.93 1.42 2z1sA1 ILE 379 HD13 0.46 -0.02 0.02 -0.04 0.88 1.30 2z1sA1 GLU 380 H -0.25 0.59 -0.15 -0.55 8.60 8.24 2z1sA1 GLU 380 HA -0.29 0.05 0.32 -0.75 4.29 3.62 2z1sA1 GLU 380 HB2 -0.79 0.14 0.10 -0.04 2.09 1.50 2z1sA1 GLU 380 HB3 -0.31 0.03 0.09 -0.04 1.99 1.76 2z1sA1 GLU 380 HG2 -0.66 -0.00 -0.03 -0.04 2.34 1.60 2z1sA1 GLU 380 HG3 -0.96 -0.00 -0.02 -0.04 2.34 1.32 2z1sA1 GLU 381 H -0.07 0.61 -0.04 -0.55 8.60 8.56 2z1sA1 GLU 381 HA -0.07 0.04 0.45 -0.75 4.29 3.96 2z1sA1 GLU 381 HB2 -0.05 0.10 0.14 -0.04 2.09 2.24 2z1sA1 GLU 381 HB3 -0.15 -0.12 0.01 -0.04 1.99 1.69 2z1sA1 GLU 381 HG2 -0.06 0.23 0.09 -0.04 2.34 2.56 2z1sA1 GLU 381 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.17 2z1sA1 HIS 382 H 0.18 0.54 -0.21 -0.55 8.41 8.38 2z1sA1 HIS 382 HA 0.20 -0.02 0.65 -0.75 4.63 4.71 2z1sA1 HIS 382 HB2 0.21 0.17 0.10 -0.04 3.26 3.71 2z1sA1 HIS 382 HB3 0.62 -0.04 0.04 -0.04 3.20 3.77 2z1sA1 HIS 382 HD2 0.28 -0.04 -0.05 -0.04 6.97 7.11 2z1sA1 HIS 382 HE1 -0.43 -0.08 -0.05 -0.04 7.75 7.15 2z1sA1 LEU 383 H 0.18 0.47 -0.29 -0.55 8.37 8.18 2z1sA1 LEU 383 HA 0.22 0.04 0.50 -0.75 4.35 4.36 2z1sA1 LEU 383 HB2 0.22 0.09 0.12 -0.04 1.64 2.03 2z1sA1 LEU 383 HB3 0.52 0.02 -0.07 -0.04 1.64 2.07 2z1sA1 LEU 383 HG 0.00 0.04 -0.07 -0.04 1.64 1.58 2z1sA1 LEU 383 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 2z1sA1 LEU 383 HD23 -0.38 -0.01 -0.07 -0.04 0.89 0.39 2z1sA1 LYS 384 H 0.08 0.44 -0.18 -0.55 8.42 8.21 2z1sA1 LYS 384 HA -0.14 0.14 0.51 -0.75 4.32 4.07 2z1sA1 LYS 384 HB2 -0.11 0.07 0.07 -0.04 1.87 1.86 2z1sA1 LYS 384 HB3 -0.21 -0.04 -0.01 -0.04 1.79 1.49 2z1sA1 LYS 384 HG2 -1.91 0.04 -0.03 -0.04 1.46 -0.48 2z1sA1 LYS 384 HG3 -0.15 0.17 0.01 -0.04 1.46 1.44 2z1sA1 LYS 384 HD2 -0.10 -0.07 -0.03 -0.04 1.69 1.45 2z1sA1 LYS 384 HD3 -0.13 -0.02 -0.04 -0.04 1.68 1.44 2z1sA1 LYS 384 HE2 0.00 0.08 -0.08 -0.04 2.99 2.96 2z1sA1 LYS 384 HE3 0.03 -0.04 -0.16 -0.04 2.99 2.77 2z1sA1 ALA 385 H 0.06 0.28 -0.38 -0.55 8.40 7.82 2z1sA1 ALA 385 HA 0.05 0.03 0.50 -0.75 4.34 4.16 2z1sA1 ALA 385 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2z1sA1 CYS 386 H 0.09 0.58 -0.14 -0.55 8.50 8.49 2z1sA1 CYS 386 HA 0.01 -0.02 0.49 -0.75 4.58 4.30 2z1sA1 CYS 386 HB2 0.27 0.11 0.15 -0.04 2.97 3.46 2z1sA1 CYS 386 HB3 0.31 -0.01 0.00 -0.04 2.97 3.23 2z1sA1 HIS 387 H 0.22 0.06 -0.70 -0.55 8.41 7.44 2z1sA1 HIS 387 HA -0.17 0.09 0.51 -0.75 4.63 4.32 2z1sA1 HIS 387 HB2 -0.21 0.08 0.06 -0.04 3.26 3.16 2z1sA1 HIS 387 HB3 0.08 0.01 0.13 -0.04 3.20 3.37 2z1sA1 HIS 387 HD2 -1.43 0.02 -0.30 -0.04 6.97 5.22 2z1sA1 HIS 387 HE1 -0.19 -0.05 -0.04 -0.04 7.75 7.42 2z1sA1 ARG 388 H 0.17 0.53 0.02 -0.55 8.46 8.63 2z1sA1 ARG 388 HA 0.08 0.06 0.48 -0.75 4.34 4.20 2z1sA1 ARG 388 HB2 0.04 -0.03 0.13 -0.04 1.90 2.01 2z1sA1 ARG 388 HB3 0.02 0.02 0.17 -0.04 1.80 1.97 2z1sA1 ARG 388 HG2 -0.29 -0.01 -0.14 -0.04 1.67 1.19 2z1sA1 ARG 388 HG3 -0.08 0.01 0.06 -0.04 1.67 1.63 2z1sA1 ARG 388 HD2 -0.17 -0.00 0.01 -0.04 3.22 3.02 2z1sA1 ARG 388 HD3 -0.50 -0.06 0.00 -0.04 3.22 2.62 2z1sA1 PHE 389 H 0.26 0.18 -0.49 -0.55 8.34 7.75 2z1sA1 PHE 389 HA 0.13 -0.01 0.42 -0.75 4.62 4.41 2z1sA1 PHE 389 HB2 0.03 -0.01 0.08 -0.04 3.15 3.21 2z1sA1 PHE 389 HB3 -0.01 0.15 0.06 -0.04 3.06 3.21 2z1sA1 PHE 389 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.17 2z1sA1 PHE 389 HE2 -0.03 0.03 -0.22 -0.04 7.38 7.12 2z1sA1 PHE 389 HZ -0.01 0.05 -0.12 -0.04 7.32 7.19 2z1sA1 ILE 390 H -0.02 0.38 0.00 -0.55 8.25 8.06 2z1sA1 ILE 390 HA -0.27 0.06 0.76 -0.75 4.18 3.97 2z1sA1 ILE 390 HB -0.39 0.17 0.17 -0.04 1.89 1.80 2z1sA1 ILE 390 HG12 0.01 0.10 0.18 -0.04 1.49 1.74 2z1sA1 ILE 390 HG13 0.06 -0.05 0.15 -0.04 1.21 1.34 2z1sA1 ILE 390 HG23 -0.19 -0.01 0.13 -0.04 0.93 0.82 2z1sA1 ILE 390 HD13 0.04 -0.02 0.02 -0.04 0.88 0.87 2z1sA1 GLU 391 H -0.19 0.12 0.11 -0.55 8.60 8.09 2z1sA1 GLU 391 HA -0.13 -0.02 0.41 -0.75 4.29 3.79 2z1sA1 GLU 391 HB2 -0.23 -0.06 -0.05 -0.04 2.09 1.72 2z1sA1 GLU 391 HB3 -0.21 0.67 0.28 -0.04 1.99 2.70 2z1sA1 GLU 391 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.26 2z1sA1 GLU 391 HG3 -0.07 -0.07 -0.07 -0.04 2.34 2.09 2z1sA1 GLU 392 H -0.12 0.51 -1.04 -0.55 8.60 7.40 2z1sA1 GLU 392 HA -0.04 0.11 0.77 -0.75 4.29 4.37 2z1sA1 GLU 392 HB2 0.04 0.21 0.17 -0.04 2.09 2.47 2z1sA1 GLU 392 HB3 0.03 -0.11 0.15 -0.04 1.99 2.02 2z1sA1 GLU 392 HG2 0.02 -0.07 0.05 -0.04 2.34 2.29 2z1sA1 GLU 392 HG3 0.02 0.13 0.01 -0.04 2.34 2.46 2z1sA1 GLY 393 H -0.16 -0.07 -0.45 -0.55 8.43 7.19 2z1sA1 GLY 393 HA2 -0.13 -0.02 0.21 -0.51 4.01 3.56 2z1sA1 GLY 393 HA3 -0.11 0.12 0.59 -0.51 4.01 4.10 2z1sA1 GLY 394 H -0.49 0.30 0.22 -0.55 8.43 7.92 2z1sA1 GLY 394 HA2 -0.76 0.06 0.54 -0.51 4.01 3.34 2z1sA1 GLY 394 HA3 -2.23 0.04 0.14 -0.51 4.01 1.45 2z1sA1 GLN 395 H -0.09 0.18 0.06 -0.55 8.47 8.07 2z1sA1 GLN 395 HA -0.01 0.16 0.55 -0.75 4.36 4.31 2z1sA1 GLN 395 HB2 0.10 0.06 0.01 -0.04 2.15 2.28 2z1sA1 GLN 395 HB3 0.09 -0.05 0.05 -0.04 2.02 2.07 2z1sA1 GLN 395 HG2 -0.01 -0.03 0.00 -0.04 2.40 2.32 2z1sA1 GLN 395 HG3 0.05 0.39 -0.03 -0.04 2.39 2.76 2z1sA1 GLN 395 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.86 2z1sA1 GLN 395 HE22 0.05 0.09 0.00 -0.04 7.69 7.79 2z1sA1 LEU 396 H 0.07 0.25 -0.58 -0.55 8.37 7.57 2z1sA1 LEU 396 HA 0.21 0.18 0.91 -0.75 4.35 4.90 2z1sA1 LEU 396 HB2 0.52 -0.07 -0.00 -0.04 1.64 2.05 2z1sA1 LEU 396 HB3 0.35 0.06 0.10 -0.04 1.64 2.11 2z1sA1 LEU 396 HG 0.45 -0.01 -0.14 -0.04 1.64 1.89 2z1sA1 LEU 396 HD13 0.21 0.04 -0.02 -0.04 0.93 1.12 2z1sA1 LEU 396 HD23 0.32 0.01 -0.01 -0.04 0.89 1.17 2z1sA1 LYS 397 H 0.01 0.53 0.36 -0.55 8.42 8.77 2z1sA1 LYS 397 HA 0.00 0.14 0.68 -0.75 4.32 4.40 2z1sA1 LYS 397 HB2 -0.11 0.05 0.03 -0.04 1.87 1.80 2z1sA1 LYS 397 HB3 -0.13 -0.00 0.04 -0.04 1.79 1.65 2z1sA1 LYS 397 HG2 0.06 0.05 -0.05 -0.04 1.46 1.49 2z1sA1 LYS 397 HG3 0.07 0.01 -0.02 -0.04 1.46 1.48 2z1sA1 LYS 397 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.60 2z1sA1 LYS 397 HD3 0.07 0.06 -0.50 -0.04 1.68 1.27 2z1sA1 LYS 397 HE2 0.07 0.03 -0.09 -0.04 2.99 2.95 2z1sA1 LYS 397 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 2z1sA1 GLY 398 H -0.30 0.17 0.20 -0.55 8.43 7.96 2z1sA1 GLY 398 HA2 -1.26 0.20 0.98 -0.51 4.01 3.42 2z1sA1 GLY 398 HA3 -0.50 -0.01 0.18 -0.51 4.01 3.18 2z1sA1 TYR 399 H -0.42 0.75 0.23 -0.55 8.29 8.30 2z1sA1 TYR 399 HA 0.22 0.11 0.72 -0.75 4.56 4.85 2z1sA1 TYR 399 HB2 0.30 0.06 -0.17 -0.04 3.06 3.21 2z1sA1 TYR 399 HB3 0.28 0.05 0.01 -0.04 2.98 3.27 2z1sA1 TYR 399 HD2 0.64 -0.01 -0.14 -0.04 7.15 7.60 2z1sA1 TYR 399 HE2 0.60 -0.05 -0.13 -0.04 6.85 7.23 2z1sA1 PHE 400 H 0.19 0.71 0.09 -0.55 8.34 8.77 2z1sA1 PHE 400 HA 0.13 0.19 0.63 -0.75 4.62 4.82 2z1sA1 PHE 400 HB2 -0.06 0.06 -0.02 -0.04 3.15 3.08 2z1sA1 PHE 400 HB3 -0.01 -0.07 -0.35 -0.04 3.06 2.59 2z1sA1 PHE 400 HD2 -0.10 0.10 -0.30 -0.04 7.28 6.94 2z1sA1 PHE 400 HE2 -0.30 -0.01 -0.33 -0.04 7.38 6.70 2z1sA1 PHE 400 HZ -0.56 0.07 -0.26 -0.04 7.32 6.53 2z1sA1 VAL 401 H 0.15 0.64 0.26 -0.55 8.24 8.74 2z1sA1 VAL 401 HA 0.08 0.17 0.60 -0.75 4.13 4.22 2z1sA1 VAL 401 HB 0.03 0.01 0.10 -0.04 2.12 2.22 2z1sA1 VAL 401 HG13 -0.20 0.03 0.09 -0.04 0.97 0.85 2z1sA1 VAL 401 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 2z1sA1 TRP 402 H 0.28 0.58 0.16 -0.55 7.97 8.44 2z1sA1 TRP 402 HA 0.02 0.01 0.49 -0.75 4.62 4.38 2z1sA1 TRP 402 HB2 0.03 -0.07 -0.01 -0.04 3.23 3.14 2z1sA1 TRP 402 HB3 0.09 -0.03 -0.19 -0.04 3.23 3.06 2z1sA1 TRP 402 HD1 -0.80 -0.02 -0.28 -0.04 7.22 6.07 2z1sA1 TRP 402 HE1 -0.63 -0.04 -0.22 -0.04 10.20 9.27 2z1sA1 TRP 402 HE3 -0.01 0.09 -0.09 -0.04 7.59 7.54 2z1sA1 TRP 402 HZ2 -0.23 -0.00 -0.17 -0.04 7.44 6.99 2z1sA1 TRP 402 HZ3 -0.04 0.09 -0.31 -0.04 7.13 6.82 2z1sA1 TRP 402 HH2 -0.23 -0.12 -0.22 -0.04 7.19 6.58 2z1sA1 SER 403 H -0.63 0.17 0.25 -0.55 8.46 7.70 2z1sA1 SER 403 HA -0.97 0.17 0.50 -0.75 4.49 3.44 2z1sA1 SER 403 HB2 -1.90 -0.07 -0.62 -0.04 3.95 1.32 2z1sA1 SER 403 HB3 -0.50 0.00 -0.44 -0.04 3.93 2.95 2z1sA1 PHE 404 H -0.12 0.32 0.16 -0.55 8.34 8.14 2z1sA1 PHE 404 HA -0.23 0.10 0.65 -0.75 4.62 4.39 2z1sA1 PHE 404 HB2 -0.17 0.04 0.04 -0.04 3.15 3.01 2z1sA1 PHE 404 HB3 -0.17 -0.05 -0.01 -0.04 3.06 2.78 2z1sA1 PHE 404 HD2 -0.24 -0.02 -0.07 -0.04 7.28 6.91 2z1sA1 PHE 404 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.25 2z1sA1 PHE 404 HZ -0.02 0.03 -0.37 -0.04 7.32 6.92 2z1sA1 LEU 405 H -0.23 0.14 -0.16 -0.55 8.37 7.58 2z1sA1 LEU 405 HA -0.28 0.31 0.78 -0.75 4.35 4.40 2z1sA1 LEU 405 HB2 -0.12 -0.09 -0.06 -0.04 1.64 1.33 2z1sA1 LEU 405 HB3 -0.13 0.16 -0.05 -0.04 1.64 1.58 2z1sA1 LEU 405 HG 0.16 -0.08 -0.22 -0.04 1.64 1.45 2z1sA1 LEU 405 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 2z1sA1 LEU 405 HD23 -0.18 0.05 -0.18 -0.04 0.89 0.54 2z1sA1 ASP 406 H -0.19 0.28 0.22 -0.55 8.40 8.17 2z1sA1 ASP 406 HA -0.04 -0.19 0.64 -0.75 4.63 4.28 2z1sA1 ASP 406 HB2 -0.22 -0.02 0.16 -0.04 2.71 2.59 2z1sA1 ASP 406 HB3 0.02 0.13 0.06 -0.04 2.70 2.87 2z1sA1 ASN 407 H 0.08 0.28 0.25 -0.55 8.53 8.59 2z1sA1 ASN 407 HA 0.21 0.14 0.83 -0.75 4.76 5.18 2z1sA1 ASN 407 HB2 -0.06 0.27 0.02 -0.04 2.88 3.08 2z1sA1 ASN 407 HB3 -0.06 0.01 -0.36 -0.04 2.79 2.34 2z1sA1 ASN 407 HD21 -0.37 -0.07 -0.10 -0.04 7.03 6.45 2z1sA1 ASN 407 HD22 -0.25 0.25 -0.17 -0.04 7.74 7.53 2z1sA1 PHE 408 H 0.09 0.47 0.24 -0.55 8.34 8.58 2z1sA1 PHE 408 HA -0.70 0.05 0.26 -0.75 4.62 3.47 2z1sA1 PHE 408 HB2 -0.37 0.06 0.08 -0.04 3.15 2.87 2z1sA1 PHE 408 HB3 -0.51 -0.10 0.16 -0.04 3.06 2.57 2z1sA1 PHE 408 HD2 -0.96 -0.04 -0.18 -0.04 7.28 6.06 2z1sA1 PHE 408 HE2 0.02 -0.01 -0.33 -0.04 7.38 7.02 2z1sA1 PHE 408 HZ 0.32 0.14 -0.18 -0.04 7.32 7.56 2z1sA1 GLU 409 H -0.48 0.61 0.24 -0.55 8.60 8.43 2z1sA1 GLU 409 HA -0.36 0.04 0.52 -0.75 4.29 3.74 2z1sA1 GLU 409 HB2 -0.04 0.24 0.19 -0.04 2.09 2.43 2z1sA1 GLU 409 HB3 -0.05 0.02 0.15 -0.04 1.99 2.07 2z1sA1 GLU 409 HG2 0.21 -0.02 -0.13 -0.04 2.34 2.36 2z1sA1 GLU 409 HG3 -0.05 -0.07 -0.02 -0.04 2.34 2.17 2z1sA1 TRP 410 H -1.27 0.38 -0.40 -0.55 7.97 6.12 2z1sA1 TRP 410 HA -0.57 0.03 0.21 -0.75 4.62 3.54 2z1sA1 TRP 410 HB2 0.09 0.09 -0.01 -0.04 3.23 3.36 2z1sA1 TRP 410 HB3 -0.14 0.02 0.16 -0.04 3.23 3.23 2z1sA1 TRP 410 HD1 0.05 0.03 -0.18 -0.04 7.22 7.08 2z1sA1 TRP 410 HE1 -0.44 0.01 -0.10 -0.04 10.20 9.62 2z1sA1 TRP 410 HE3 -2.39 0.02 -0.02 -0.04 7.59 5.16 2z1sA1 TRP 410 HZ2 -0.80 0.00 -0.05 -0.04 7.44 6.55 2z1sA1 TRP 410 HZ3 -1.72 -0.08 -0.06 -0.04 7.13 5.23 2z1sA1 TRP 410 HH2 -0.33 -0.03 -0.01 -0.04 7.19 6.78 2z1sA1 ALA 411 H 0.55 0.14 0.19 -0.55 8.40 8.74 2z1sA1 ALA 411 HA 0.32 0.10 0.55 -0.75 4.34 4.56 2z1sA1 ALA 411 HB3 0.23 0.06 0.20 -0.04 1.41 1.86 2z1sA1 TRP 412 H 0.35 0.40 -0.25 -0.55 7.97 7.93 2z1sA1 TRP 412 HA -0.00 0.10 0.78 -0.75 4.62 4.75 2z1sA1 TRP 412 HB2 -0.08 0.18 0.04 -0.04 3.23 3.32 2z1sA1 TRP 412 HB3 -0.07 -0.09 -0.01 -0.04 3.23 3.01 2z1sA1 TRP 412 HD1 0.15 0.05 0.01 -0.04 7.22 7.40 2z1sA1 TRP 412 HE1 0.27 -0.03 -0.05 -0.04 10.20 10.35 2z1sA1 TRP 412 HE3 -0.06 -0.03 -0.01 -0.04 7.59 7.45 2z1sA1 TRP 412 HZ2 0.19 0.01 -0.01 -0.04 7.44 7.59 2z1sA1 TRP 412 HZ3 -0.05 0.02 -0.00 -0.04 7.13 7.05 2z1sA1 TRP 412 HH2 -0.00 0.07 -0.03 -0.04 7.19 7.19 2z1sA1 GLY 413 H -0.29 0.46 -0.44 -0.55 8.43 7.61 2z1sA1 GLY 413 HA2 -0.58 0.08 0.15 -0.51 4.01 3.15 2z1sA1 GLY 413 HA3 -0.08 0.14 0.40 -0.51 4.01 3.96 2z1sA1 TYR 414 H 0.03 0.22 0.14 -0.55 8.29 8.13 2z1sA1 TYR 414 HA -0.05 0.19 0.59 -0.75 4.56 4.55 2z1sA1 TYR 414 HB2 -0.13 0.04 0.04 -0.04 3.06 2.97 2z1sA1 TYR 414 HB3 -0.26 0.02 0.05 -0.04 2.98 2.75 2z1sA1 TYR 414 HD2 -0.10 0.03 -0.13 -0.04 7.15 6.91 2z1sA1 TYR 414 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.77 2z1sA1 SER 415 H 0.07 0.25 -0.25 -0.55 8.46 7.99 2z1sA1 SER 415 HA 0.07 0.02 0.25 -0.75 4.49 4.09 2z1sA1 SER 415 HB2 0.09 -0.03 0.10 -0.04 3.95 4.06 2z1sA1 SER 415 HB3 0.10 -0.03 0.09 -0.04 3.93 4.05 2z1sA1 LYS 416 H 0.01 0.17 -0.80 -0.55 8.42 7.24 2z1sA1 LYS 416 HA -0.19 0.17 0.87 -0.75 4.32 4.42 2z1sA1 LYS 416 HB2 -0.17 0.01 -0.05 -0.04 1.87 1.62 2z1sA1 LYS 416 HB3 -0.48 -0.06 -0.16 -0.04 1.79 1.05 2z1sA1 LYS 416 HG2 0.00 -0.01 -0.25 -0.04 1.46 1.17 2z1sA1 LYS 416 HG3 -1.15 -0.03 -0.14 -0.04 1.46 0.11 2z1sA1 LYS 416 HD2 -0.53 -0.07 -0.23 -0.04 1.69 0.82 2z1sA1 LYS 416 HD3 -0.20 0.25 -0.17 -0.04 1.68 1.51 2z1sA1 LYS 416 HE2 0.20 -0.09 -0.15 -0.04 2.99 2.91 2z1sA1 LYS 416 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 2z1sA1 ARG 417 H -0.24 0.20 0.06 -0.55 8.46 7.94 2z1sA1 ARG 417 HA -0.01 0.10 0.96 -0.75 4.34 4.64 2z1sA1 ARG 417 HB2 -0.09 0.08 0.17 -0.04 1.90 2.03 2z1sA1 ARG 417 HB3 -0.05 -0.07 0.04 -0.04 1.80 1.69 2z1sA1 ARG 417 HG2 0.05 0.13 -0.25 -0.04 1.67 1.56 2z1sA1 ARG 417 HG3 -0.02 0.06 -0.14 -0.04 1.67 1.53 2z1sA1 ARG 417 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 2z1sA1 ARG 417 HD3 -0.02 -0.07 0.00 -0.04 3.22 3.10 2z1sA1 PHE 418 H 0.10 0.09 0.18 -0.55 8.34 8.15 2z1sA1 PHE 418 HA -0.07 0.27 0.60 -0.75 4.62 4.66 2z1sA1 PHE 418 HB2 0.08 -0.04 -0.08 -0.04 3.15 3.07 2z1sA1 PHE 418 HB3 -0.03 0.11 -0.22 -0.04 3.06 2.89 2z1sA1 PHE 418 HD2 0.10 0.05 -0.27 -0.04 7.28 7.11 2z1sA1 PHE 418 HE2 -0.23 0.11 -0.35 -0.04 7.38 6.87 2z1sA1 PHE 418 HZ -0.67 0.02 -0.13 -0.04 7.32 6.49 2z1sA1 GLY 419 H -0.04 -0.18 -0.11 -0.55 8.43 7.55 2z1sA1 GLY 419 HA2 -0.19 0.32 0.02 -0.51 4.01 3.65 2z1sA1 GLY 419 HA3 -0.16 -0.12 -0.09 -0.51 4.01 3.14 2z1sA1 ILE 420 H -0.17 0.49 0.15 -0.55 8.25 8.17 2z1sA1 ILE 420 HA -0.04 0.06 0.81 -0.75 4.18 4.25 2z1sA1 ILE 420 HB 0.01 -0.14 0.11 -0.04 1.89 1.83 2z1sA1 ILE 420 HG12 -0.07 0.06 0.02 -0.04 1.49 1.45 2z1sA1 ILE 420 HG13 -0.17 0.11 0.28 -0.04 1.21 1.39 2z1sA1 ILE 420 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 2z1sA1 ILE 420 HD13 0.06 -0.01 0.00 -0.04 0.88 0.89 2z1sA1 VAL 421 H -0.27 0.30 -0.01 -0.55 8.24 7.71 2z1sA1 VAL 421 HA -0.16 0.03 0.82 -0.75 4.13 4.07 2z1sA1 VAL 421 HB -0.62 0.14 0.16 -0.04 2.12 1.75 2z1sA1 VAL 421 HG13 -0.24 -0.02 -0.33 -0.04 0.97 0.35 2z1sA1 VAL 421 HG23 -0.76 -0.00 -0.09 -0.04 0.95 0.06 2z1sA1 HIS 422 H 0.00 0.60 0.14 -0.55 8.41 8.61 2z1sA1 HIS 422 HA -0.15 -0.06 0.41 -0.75 4.63 4.08 2z1sA1 HIS 422 HB2 -0.10 -0.06 0.00 -0.04 3.26 3.07 2z1sA1 HIS 422 HB3 -0.10 0.17 0.12 -0.04 3.20 3.35 2z1sA1 HIS 422 HD2 -0.11 0.03 -0.33 -0.04 6.97 6.52 2z1sA1 HIS 422 HE1 -0.07 -0.02 -0.09 -0.04 7.75 7.52 2z1sA1 ILE 423 H -0.56 0.08 0.20 -0.55 8.25 7.42 2z1sA1 ILE 423 HA -0.36 0.28 0.78 -0.75 4.18 4.12 2z1sA1 ILE 423 HB -0.74 -0.06 0.08 -0.04 1.89 1.13 2z1sA1 ILE 423 HG12 -0.27 -0.13 -0.03 -0.04 1.49 1.03 2z1sA1 ILE 423 HG13 -0.22 0.12 0.01 -0.04 1.21 1.08 2z1sA1 ILE 423 HG23 -0.62 -0.01 -0.38 -0.04 0.93 -0.11 2z1sA1 ILE 423 HD13 -0.18 0.04 -0.15 -0.04 0.88 0.55 2z1sA1 ASN 424 H -0.26 0.56 0.03 -0.55 8.53 8.32 2z1sA1 ASN 424 HA -0.23 0.11 0.81 -0.75 4.76 4.70 2z1sA1 ASN 424 HB2 0.08 0.11 0.04 -0.04 2.88 3.07 2z1sA1 ASN 424 HB3 -0.04 0.02 0.20 -0.04 2.79 2.93 2z1sA1 ASN 424 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2z1sA1 ASN 424 HD22 0.03 0.10 0.01 -0.04 7.74 7.83 2z1sA1 TYR 425 H -0.16 0.25 0.04 -0.55 8.29 7.87 2z1sA1 TYR 425 HA -0.14 0.16 0.31 -0.75 4.56 4.14 2z1sA1 TYR 425 HB2 -0.14 -0.01 0.03 -0.04 3.06 2.90 2z1sA1 TYR 425 HB3 -0.20 0.05 0.09 -0.04 2.98 2.88 2z1sA1 TYR 425 HD2 -0.18 0.07 -0.05 -0.04 7.15 6.94 2z1sA1 TYR 425 HE2 -0.09 0.02 -0.19 -0.04 6.85 6.55 2z1sA1 GLU 426 H -0.00 -0.06 -0.40 -0.55 8.60 7.59 2z1sA1 GLU 426 HA 0.01 0.25 0.82 -0.75 4.29 4.62 2z1sA1 GLU 426 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2z1sA1 GLU 426 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 2z1sA1 GLU 426 HG2 0.03 -0.15 -0.05 -0.04 2.34 2.13 2z1sA1 GLU 426 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 2z1sA1 THR 427 H -0.01 -0.05 -0.06 -0.55 8.28 7.61 2z1sA1 THR 427 HA 0.00 0.27 0.81 -0.75 4.39 4.73 2z1sA1 THR 427 HB 0.00 0.06 0.10 -0.04 4.32 4.45 2z1sA1 THR 427 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.11 2z1sA1 GLN 428 H -0.05 0.47 0.01 -0.55 8.47 8.35 2z1sA1 GLN 428 HA -0.12 0.05 0.24 -0.75 4.36 3.78 2z1sA1 GLN 428 HB2 0.08 0.20 0.09 -0.04 2.15 2.47 2z1sA1 GLN 428 HB3 -0.18 -0.03 0.14 -0.04 2.02 1.90 2z1sA1 GLN 428 HG2 -0.02 0.01 -0.30 -0.04 2.40 2.06 2z1sA1 GLN 428 HG3 -0.06 -0.05 -0.13 -0.04 2.39 2.11 2z1sA1 GLN 428 HE21 0.06 0.24 -0.02 -0.04 6.97 7.21 2z1sA1 GLN 428 HE22 -0.00 -0.02 -0.11 -0.04 7.69 7.52 2z1sA1 GLU 429 H -0.02 -0.06 -0.32 -0.55 8.60 7.65 2z1sA1 GLU 429 HA 0.04 0.14 0.55 -0.75 4.29 4.27 2z1sA1 GLU 429 HB2 0.01 0.12 0.02 -0.04 2.09 2.19 2z1sA1 GLU 429 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2z1sA1 GLU 429 HG2 -0.01 -0.17 0.07 -0.04 2.34 2.19 2z1sA1 GLU 429 HG3 0.01 0.04 -0.13 -0.04 2.34 2.22 2z1sA1 ARG 430 H 0.02 0.13 0.19 -0.55 8.46 8.24 2z1sA1 ARG 430 HA -0.08 0.18 0.61 -0.75 4.34 4.30 2z1sA1 ARG 430 HB2 0.01 -0.01 0.08 -0.04 1.90 1.95 2z1sA1 ARG 430 HB3 -0.04 -0.00 -0.12 -0.04 1.80 1.59 2z1sA1 ARG 430 HG2 0.02 -0.02 -0.09 -0.04 1.67 1.55 2z1sA1 ARG 430 HG3 -0.08 -0.01 -0.11 -0.04 1.67 1.43 2z1sA1 ARG 430 HD2 -0.01 0.15 -0.05 -0.04 3.22 3.27 2z1sA1 ARG 430 HD3 0.10 -0.03 0.03 -0.04 3.22 3.28 2z1sA1 THR 431 H -0.04 0.28 0.05 -0.55 8.28 8.03 2z1sA1 THR 431 HA -0.01 0.18 0.69 -0.75 4.39 4.49 2z1sA1 THR 431 HB 0.05 -0.10 0.07 -0.04 4.32 4.31 2z1sA1 THR 431 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.05 2z1sA1 PRO 432 HA -0.08 0.01 0.54 -0.51 4.44 4.40 2z1sA1 PRO 432 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2z1sA1 PRO 432 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2z1sA1 PRO 432 HG2 0.02 0.09 0.06 -0.04 2.03 2.16 2z1sA1 PRO 432 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 2z1sA1 PRO 432 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 2z1sA1 PRO 432 HD3 -0.01 0.17 0.11 -0.04 3.65 3.87 2z1sA1 LYS 433 H -0.03 0.70 0.54 -0.55 8.42 9.07 2z1sA1 LYS 433 HA -0.02 0.10 0.92 -0.75 4.32 4.57 2z1sA1 LYS 433 HB2 -0.00 -0.11 0.17 -0.04 1.87 1.88 2z1sA1 LYS 433 HB3 -0.02 -0.06 0.26 -0.04 1.79 1.93 2z1sA1 LYS 433 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.35 2z1sA1 LYS 433 HG3 -0.04 0.14 -0.17 -0.04 1.46 1.35 2z1sA1 LYS 433 HD2 -0.04 0.22 -0.19 -0.04 1.69 1.64 2z1sA1 LYS 433 HD3 -0.03 -0.12 -0.02 -0.04 1.68 1.47 2z1sA1 LYS 433 HE2 0.03 -0.08 -0.11 -0.04 2.99 2.79 2z1sA1 LYS 433 HE3 0.02 -0.10 -0.34 -0.04 2.99 2.52 2z1sA1 GLN 434 H -0.00 0.56 0.40 -0.55 8.47 8.88 2z1sA1 GLN 434 HA 0.05 0.10 0.43 -0.75 4.36 4.19 2z1sA1 GLN 434 HB2 0.01 -0.16 0.26 -0.04 2.15 2.22 2z1sA1 GLN 434 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2z1sA1 GLN 434 HG2 -0.00 0.03 -0.10 -0.04 2.40 2.29 2z1sA1 GLN 434 HG3 0.01 0.01 0.00 -0.04 2.39 2.37 2z1sA1 GLN 434 HE21 0.01 0.11 -0.01 -0.04 6.97 7.04 2z1sA1 GLN 434 HE22 -0.01 -0.14 0.03 -0.04 7.69 7.53 2z1sA1 SER 435 H 0.04 0.04 -0.18 -0.55 8.46 7.82 2z1sA1 SER 435 HA 0.17 0.07 0.55 -0.75 4.49 4.53 2z1sA1 SER 435 HB2 0.14 0.08 0.02 -0.04 3.95 4.14 2z1sA1 SER 435 HB3 0.03 -0.06 0.10 -0.04 3.93 3.95 2z1sA1 ALA 436 H 0.09 0.33 -0.03 -0.55 8.40 8.25 2z1sA1 ALA 436 HA 0.22 0.08 0.56 -0.75 4.34 4.44 2z1sA1 ALA 436 HB3 0.07 0.04 0.13 -0.04 1.41 1.60 2z1sA1 LEU 437 H 0.10 0.35 -0.05 -0.55 8.37 8.22 2z1sA1 LEU 437 HA 0.05 0.11 0.56 -0.75 4.35 4.32 2z1sA1 LEU 437 HB2 0.08 0.06 0.14 -0.04 1.64 1.88 2z1sA1 LEU 437 HB3 0.05 0.00 0.04 -0.04 1.64 1.68 2z1sA1 LEU 437 HG 0.05 0.02 -0.07 -0.04 1.64 1.59 2z1sA1 LEU 437 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2z1sA1 LEU 437 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 2z1sA1 TRP 438 H 0.28 0.56 -0.05 -0.55 7.97 8.22 2z1sA1 TRP 438 HA -0.04 0.02 0.54 -0.75 4.62 4.38 2z1sA1 TRP 438 HB2 -0.01 -0.02 0.13 -0.04 3.23 3.28 2z1sA1 TRP 438 HB3 0.03 0.13 0.18 -0.04 3.23 3.52 2z1sA1 TRP 438 HD1 -0.05 -0.02 0.01 -0.04 7.22 7.13 2z1sA1 TRP 438 HE1 -0.13 0.03 -0.02 -0.04 10.20 10.04 2z1sA1 TRP 438 HE3 0.06 0.11 -0.19 -0.04 7.59 7.52 2z1sA1 TRP 438 HZ2 -1.16 0.05 -0.06 -0.04 7.44 6.24 2z1sA1 TRP 438 HZ3 -0.34 0.03 -0.11 -0.04 7.13 6.67 2z1sA1 TRP 438 HH2 -0.92 0.05 -0.10 -0.04 7.19 6.18 2z1sA1 PHE 439 H 0.39 0.41 -0.18 -0.55 8.34 8.41 2z1sA1 PHE 439 HA -0.37 -0.01 0.50 -0.75 4.62 3.98 2z1sA1 PHE 439 HB2 0.21 0.07 0.23 -0.04 3.15 3.62 2z1sA1 PHE 439 HB3 0.00 0.12 0.07 -0.04 3.06 3.21 2z1sA1 PHE 439 HD2 0.10 0.03 -0.02 -0.04 7.28 7.34 2z1sA1 PHE 439 HE2 0.30 -0.00 -0.02 -0.04 7.38 7.62 2z1sA1 PHE 439 HZ 0.56 0.02 -0.04 -0.04 7.32 7.82 2z1sA1 LYS 440 H -0.01 0.41 -0.11 -0.55 8.42 8.16 2z1sA1 LYS 440 HA -0.24 0.22 0.58 -0.75 4.32 4.13 2z1sA1 LYS 440 HB2 -0.03 0.04 0.23 -0.04 1.87 2.07 2z1sA1 LYS 440 HB3 -0.07 -0.06 0.11 -0.04 1.79 1.73 2z1sA1 LYS 440 HG2 -0.12 0.05 -0.13 -0.04 1.46 1.21 2z1sA1 LYS 440 HG3 -0.04 -0.06 -0.04 -0.04 1.46 1.28 2z1sA1 LYS 440 HD2 -0.06 -0.09 -0.11 -0.04 1.69 1.39 2z1sA1 LYS 440 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 2z1sA1 LYS 440 HE2 -0.00 0.05 0.09 -0.04 2.99 3.09 2z1sA1 LYS 440 HE3 -0.02 -0.14 0.02 -0.04 2.99 2.81 2z1sA1 GLN 441 H -0.22 0.44 -0.04 -0.55 8.47 8.11 2z1sA1 GLN 441 HA -0.19 0.06 0.58 -0.75 4.36 4.05 2z1sA1 GLN 441 HB2 -0.32 0.07 0.15 -0.04 2.15 2.01 2z1sA1 GLN 441 HB3 -0.21 -0.06 0.03 -0.04 2.02 1.74 2z1sA1 GLN 441 HG2 -0.10 0.07 0.08 -0.04 2.40 2.41 2z1sA1 GLN 441 HG3 -0.07 -0.06 0.03 -0.04 2.39 2.24 2z1sA1 GLN 441 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.88 2z1sA1 GLN 441 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.61 2z1sA1 MET 442 H -0.72 0.47 -0.24 -0.55 8.47 7.43 2z1sA1 MET 442 HA -0.54 -0.15 0.45 -0.75 4.52 3.53 2z1sA1 MET 442 HB2 -1.96 0.05 0.11 -0.04 2.15 0.30 2z1sA1 MET 442 HB3 -1.37 0.12 0.17 -0.04 2.03 0.91 2z1sA1 MET 442 HG2 -0.36 -0.24 -0.00 -0.04 2.63 1.98 2z1sA1 MET 442 HG3 -1.02 -0.02 -0.08 -0.04 2.56 1.40 2z1sA1 MET 442 HE3 -0.44 -0.03 -0.25 -0.04 2.10 1.33 2z1sA1 MET 443 H -0.64 0.62 -0.03 -0.55 8.47 7.88 2z1sA1 MET 443 HA -0.65 0.02 0.47 -0.75 4.52 3.61 2z1sA1 MET 443 HB2 -0.37 0.14 0.17 -0.04 2.15 2.05 2z1sA1 MET 443 HB3 -0.29 -0.01 0.14 -0.04 2.03 1.83 2z1sA1 MET 443 HG2 -1.52 -0.09 0.05 -0.04 2.63 1.03 2z1sA1 MET 443 HG3 -0.96 0.08 0.14 -0.04 2.56 1.78 2z1sA1 MET 443 HE3 0.12 0.10 0.18 -0.04 2.10 2.46 2z1sA1 ALA 444 H -0.25 0.37 -0.24 -0.55 8.40 7.73 2z1sA1 ALA 444 HA -0.07 0.09 0.58 -0.75 4.34 4.18 2z1sA1 ALA 444 HB3 -0.10 0.01 0.14 -0.04 1.41 1.41 2z1sA1 LYS 445 H -0.15 0.49 0.02 -0.55 8.42 8.23 2z1sA1 LYS 445 HA -0.04 0.09 0.57 -0.75 4.32 4.18 2z1sA1 LYS 445 HB2 -0.07 -0.17 0.04 -0.04 1.87 1.63 2z1sA1 LYS 445 HB3 -0.04 -0.03 0.12 -0.04 1.79 1.80 2z1sA1 LYS 445 HG2 -0.13 0.39 0.16 -0.04 1.46 1.84 2z1sA1 LYS 445 HG3 -0.08 -0.10 0.03 -0.04 1.46 1.27 2z1sA1 LYS 445 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.63 2z1sA1 LYS 445 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 2z1sA1 LYS 445 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 2z1sA1 LYS 445 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 2z1sA1 ASN 446 H -0.07 0.16 -1.12 -0.55 8.53 6.96 2z1sA1 ASN 446 HA 0.06 0.04 0.33 -0.75 4.76 4.45 2z1sA1 ASN 446 HB2 0.15 0.12 0.08 -0.04 2.88 3.19 2z1sA1 ASN 446 HB3 0.12 -0.03 0.05 -0.04 2.79 2.89 2z1sA1 ASN 446 HD21 0.48 -0.03 -0.00 -0.04 7.03 7.44 2z1sA1 ASN 446 HD22 0.56 0.05 0.09 -0.04 7.74 8.39 2z1sA1 GLY 447 H -0.06 0.06 -0.27 -0.55 8.43 7.61 2z1sA1 GLY 447 HA2 0.27 -0.04 0.10 -0.51 4.01 3.83 2z1sA1 GLY 447 HA3 0.17 0.29 1.11 -0.51 4.01 5.07 2z1sA1 PHE 448 H -0.00 0.09 0.03 -0.55 8.34 7.90 2z1sA1 PHE 448 HA -0.04 0.02 0.19 -0.75 4.62 4.03 2z1sA1 PHE 448 HB2 0.18 -0.03 0.03 -0.04 3.15 3.29 2z1sA1 PHE 448 HB3 -0.21 -0.03 -0.01 -0.04 3.06 2.77 2z1sA1 PHE 448 HD2 0.10 -0.05 -0.19 -0.04 7.28 7.09 2z1sA1 PHE 448 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.25 2z1sA1 PHE 448 HZ -0.19 -0.01 -0.12 -0.04 7.32 6.96