============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 -21.987 18.768 -31.624 -99.200 -91.000 TRP6 4 1.020 -22.388 21.085 -31.812 -99.200 -91.000 TYR 9 0.840 -19.646 25.136 -21.987 -99.200 -91.000 HIS 39 0.900 1.029 -0.725 -36.436 -99.200 -91.000 PHE 40 1.000 -2.070 2.795 -34.620 -99.200 -91.000 TYR 46 0.840 -5.128 7.885 -44.937 -99.200 -91.000 PHE 49 1.000 -3.021 16.571 -32.133 -99.200 -91.000 PHE 51 1.000 -7.726 17.277 -32.999 -99.200 -91.000 PHE 53 1.000 -11.513 20.781 -30.099 -99.200 -91.000 HIS 56 0.900 -26.019 19.652 -29.422 -99.200 -91.000 TYR 65 0.840 -10.520 31.698 -20.487 -99.200 -91.000 HIS 71 0.900 -14.565 21.192 -15.705 -99.200 -91.000 TRP 72 1.040 -5.531 25.295 -14.524 -99.200 -91.000 TRP6 72 1.020 -4.955 26.868 -12.864 -99.200 -91.000 HIS 77 0.900 -7.351 19.684 -15.153 -99.200 -91.000 PHE 78 1.000 -4.976 22.483 -18.227 -99.200 -91.000 PHE 137 1.000 -18.578 21.383 -35.156 -99.200 -91.000 TYR 156 0.840 -33.908 -3.421 -26.140 -99.200 -91.000 TYR 160 0.840 -41.736 2.541 -29.005 -99.200 -91.000 HIS 161 0.900 -35.100 1.583 -26.351 -99.200 -91.000 PHE 167 1.000 -34.200 5.538 -31.798 -99.200 -91.000 TYR 178 0.840 -40.541 2.687 -24.253 -99.200 -91.000 TYR 185 0.840 -26.982 14.975 -27.270 -99.200 -91.000 TYR 187 0.840 -32.447 9.619 -35.181 -99.200 -91.000 TYR 196 0.840 -22.297 8.461 -30.586 -99.200 -91.000 PHE 199 1.000 -13.411 8.439 -22.981 -99.200 -91.000 HIS 221 0.900 -21.768 2.433 -34.203 -99.200 -91.000 PHE 241 1.000 -2.906 -12.608 -10.972 -99.200 -91.000 TYR 243 0.840 -1.025 -14.039 -20.718 -99.200 -91.000 TRP 251 1.040 -9.260 -6.996 -9.314 -99.200 -91.000 TRP6 251 1.020 -7.638 -7.718 -10.866 -99.200 -91.000 TYR 254 0.840 -14.128 1.771 -1.709 -99.200 -91.000 TYR 260 0.840 -19.447 20.088 -12.636 -99.200 -91.000 TYR 288 0.840 -10.413 -20.236 -13.165 -99.200 -91.000 TYR 291 0.840 -17.259 -11.721 -3.108 -99.200 -91.000 TYR 298 0.840 -19.214 13.695 -3.663 -99.200 -91.000 PHE 299 1.000 -11.743 11.032 0.463 -99.200 -91.000 PHE 309 1.000 -7.043 3.349 -1.843 -99.200 -91.000 PHE 311 1.000 -6.445 -8.654 -1.240 -99.200 -91.000 HIS 313 0.900 -7.187 -14.404 -0.848 -99.200 -91.000 PHE 314 1.000 -1.559 -14.254 -6.817 -99.200 -91.000 PHE 317 1.000 3.351 -26.924 -7.687 -99.200 -91.000 PHE 324 1.000 -0.504 -7.024 -8.056 -99.200 -91.000 TYR 325 0.840 -2.266 -5.996 -0.410 -99.200 -91.000 PHE 326 1.000 -4.059 -2.747 -8.904 -99.200 -91.000 TRP 328 1.040 -5.561 5.007 -11.740 -99.200 -91.000 TRP6 328 1.020 -4.028 4.512 -13.470 -99.200 -91.000 PHE 346 1.000 -6.091 5.074 -34.294 -99.200 -91.000 PHE 349 1.000 -6.994 4.238 -41.185 -99.200 -91.000 PHE 364 1.000 -5.005 0.293 -26.433 -99.200 -91.000 PHE 365 1.000 -8.158 4.024 -28.763 -99.200 -91.000 PHE 366 1.000 -14.134 3.042 -26.876 -99.200 -91.000 HIS 378 0.900 -0.793 -7.613 -22.183 -99.200 -91.000 PHE 381 1.000 -0.463 -1.286 -28.907 -99.200 -91.000 TRP 387 1.040 -9.719 -1.485 -38.203 -99.200 -91.000 TRP6 387 1.020 -9.586 0.815 -37.712 -99.200 -91.000 TYR 388 0.840 -2.699 3.116 -39.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1iB1 MET 401 HA -0.13 -0.15 0.22 -0.75 4.52 3.70 1u1iB1 MET 401 HB2 -0.09 0.24 0.11 -0.04 2.15 2.37 1u1iB1 MET 401 HB3 -0.19 -0.01 0.10 -0.04 2.03 1.89 1u1iB1 MET 401 HG2 -0.56 0.01 -0.00 -0.04 2.63 2.04 1u1iB1 MET 401 HG3 -0.12 -0.12 -0.34 -0.04 2.56 1.94 1u1iB1 MET 401 HE3 0.04 0.05 -0.08 -0.04 2.10 2.07 1u1iB1 LYS 402 H -0.11 0.04 -0.13 -0.55 8.42 7.66 1u1iB1 LYS 402 HA -0.13 0.18 0.94 -0.75 4.32 4.56 1u1iB1 LYS 402 HB2 -0.24 -0.15 0.08 -0.04 1.87 1.51 1u1iB1 LYS 402 HB3 -0.53 -0.03 -0.07 -0.04 1.79 1.13 1u1iB1 LYS 402 HG2 -0.45 0.00 -0.04 -0.04 1.46 0.93 1u1iB1 LYS 402 HG3 -0.26 -0.02 -0.10 -0.04 1.46 1.03 1u1iB1 LYS 402 HD2 -0.38 -0.14 0.00 -0.04 1.69 1.14 1u1iB1 LYS 402 HD3 -1.16 0.17 -0.03 -0.04 1.68 0.62 1u1iB1 LYS 402 HE2 -0.29 -0.11 -0.06 -0.04 2.99 2.50 1u1iB1 LYS 402 HE3 -0.21 -0.07 -0.04 -0.04 2.99 2.63 1u1iB1 VAL 403 H 0.19 0.66 0.34 -0.55 8.24 8.89 1u1iB1 VAL 403 HA 0.23 0.29 1.02 -0.75 4.13 4.92 1u1iB1 VAL 403 HB 0.10 -0.11 0.08 -0.04 2.12 2.15 1u1iB1 VAL 403 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.89 1u1iB1 VAL 403 HG23 0.09 0.06 -0.25 -0.04 0.95 0.81 1u1iB1 TRP 404 H 0.42 0.64 0.29 -0.55 7.97 8.77 1u1iB1 TRP 404 HA -0.28 0.26 0.75 -0.75 4.62 4.60 1u1iB1 TRP 404 HB2 -0.37 0.09 -0.11 -0.04 3.23 2.80 1u1iB1 TRP 404 HB3 -0.00 0.05 0.07 -0.04 3.23 3.31 1u1iB1 TRP 404 HD1 -0.11 -0.04 -0.28 -0.04 7.22 6.75 1u1iB1 TRP 404 HE1 -0.43 -0.07 -0.20 -0.04 10.20 9.45 1u1iB1 TRP 404 HE3 -2.12 0.11 -0.19 -0.04 7.59 5.35 1u1iB1 TRP 404 HZ2 -2.01 -0.05 -0.31 -0.04 7.44 5.03 1u1iB1 TRP 404 HZ3 -0.43 0.13 -0.03 -0.04 7.13 6.75 1u1iB1 TRP 404 HH2 -0.31 0.06 -0.09 -0.04 7.19 6.80 1u1iB1 LEU 405 H -0.78 0.45 0.52 -0.55 8.37 8.01 1u1iB1 LEU 405 HA -0.13 0.34 1.07 -0.75 4.35 4.87 1u1iB1 LEU 405 HB2 -0.27 -0.04 0.09 -0.04 1.64 1.38 1u1iB1 LEU 405 HB3 -0.17 -0.05 -0.19 -0.04 1.64 1.19 1u1iB1 LEU 405 HG 0.02 0.09 -0.41 -0.04 1.64 1.30 1u1iB1 LEU 405 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1u1iB1 LEU 405 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1u1iB1 VAL 406 H -0.12 0.59 0.33 -0.55 8.24 8.49 1u1iB1 VAL 406 HA -0.29 0.01 0.82 -0.75 4.13 3.91 1u1iB1 VAL 406 HB -0.09 0.07 0.27 -0.04 2.12 2.32 1u1iB1 VAL 406 HG13 -0.08 -0.04 -0.11 -0.04 0.97 0.70 1u1iB1 VAL 406 HG23 -0.76 0.02 0.01 -0.04 0.95 0.18 1u1iB1 GLY 407 H -0.16 0.63 0.40 -0.55 8.43 8.76 1u1iB1 GLY 407 HA2 -0.08 -0.14 0.45 -0.51 4.01 3.74 1u1iB1 GLY 407 HA3 -0.05 0.11 0.71 -0.51 4.01 4.28 1u1iB1 ALA 408 H -0.26 0.36 0.04 -0.55 8.40 7.99 1u1iB1 ALA 408 HA -0.16 0.13 0.30 -0.75 4.34 3.85 1u1iB1 ALA 408 HB3 -0.35 0.07 -0.10 -0.04 1.41 0.99 1u1iB1 TYR 409 H -0.03 -0.01 -0.37 -0.55 8.29 7.32 1u1iB1 TYR 409 HA -0.05 0.32 0.87 -0.75 4.56 4.95 1u1iB1 TYR 409 HB2 -0.06 -0.12 -0.01 -0.04 3.06 2.82 1u1iB1 TYR 409 HB3 -0.04 0.05 0.14 -0.04 2.98 3.08 1u1iB1 TYR 409 HD2 -0.06 0.28 -0.38 -0.04 7.15 6.95 1u1iB1 TYR 409 HE2 -0.04 -0.42 -0.14 -0.04 6.85 6.20 1u1iB1 GLY 410 H -0.02 0.25 -0.41 -0.55 8.43 7.71 1u1iB1 GLY 410 HA2 -0.09 0.10 0.59 -0.51 4.01 4.10 1u1iB1 GLY 410 HA3 -0.10 0.11 0.32 -0.51 4.01 3.83 1u1iB1 ILE 411 H -0.50 0.12 0.18 -0.55 8.25 7.49 1u1iB1 ILE 411 HA -0.72 0.16 0.33 -0.75 4.18 3.20 1u1iB1 ILE 411 HB -0.48 0.04 0.18 -0.04 1.89 1.60 1u1iB1 ILE 411 HG12 0.01 -0.09 -0.01 -0.04 1.49 1.35 1u1iB1 ILE 411 HG13 0.26 0.06 0.10 -0.04 1.21 1.59 1u1iB1 ILE 411 HG23 -0.07 -0.01 0.04 -0.04 0.93 0.84 1u1iB1 ILE 411 HD13 -0.22 -0.00 0.04 -0.04 0.88 0.66 1u1iB1 VAL 412 H -0.15 0.02 -0.30 -0.55 8.24 7.26 1u1iB1 VAL 412 HA -0.06 0.18 0.61 -0.75 4.13 4.10 1u1iB1 VAL 412 HB -0.10 -0.03 0.06 -0.04 2.12 2.01 1u1iB1 VAL 412 HG13 -0.27 0.05 -0.26 -0.04 0.97 0.46 1u1iB1 VAL 412 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1u1iB1 SER 413 H -0.14 0.03 -0.14 -0.55 8.46 7.66 1u1iB1 SER 413 HA -0.18 0.13 0.40 -0.75 4.49 4.09 1u1iB1 SER 413 HB2 -0.13 0.09 0.05 -0.04 3.95 3.92 1u1iB1 SER 413 HB3 -0.11 -0.03 0.03 -0.04 3.93 3.78 1u1iB1 THR 414 H -0.12 0.53 -0.14 -0.55 8.28 8.00 1u1iB1 THR 414 HA -0.12 0.06 0.30 -0.75 4.39 3.87 1u1iB1 THR 414 HB 0.05 -0.06 -0.07 -0.04 4.32 4.20 1u1iB1 THR 414 HG23 0.05 0.05 -0.22 -0.04 1.22 1.07 1u1iB1 THR 415 H -0.07 0.36 -0.47 -0.55 8.28 7.55 1u1iB1 THR 415 HA -0.13 -0.01 0.35 -0.75 4.39 3.85 1u1iB1 THR 415 HB -0.03 0.11 0.11 -0.04 4.32 4.47 1u1iB1 THR 415 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.00 1u1iB1 ALA 416 H -0.17 0.50 -0.19 -0.55 8.40 8.00 1u1iB1 ALA 416 HA -0.14 0.05 0.41 -0.75 4.34 3.91 1u1iB1 ALA 416 HB3 -0.19 0.03 0.08 -0.04 1.41 1.29 1u1iB1 MET 417 H -0.31 0.33 -0.38 -0.55 8.47 7.56 1u1iB1 MET 417 HA -0.80 0.11 0.42 -0.75 4.52 3.50 1u1iB1 MET 417 HB2 -0.31 0.05 0.12 -0.04 2.15 1.97 1u1iB1 MET 417 HB3 -0.43 -0.05 -0.06 -0.04 2.03 1.45 1u1iB1 MET 417 HG2 -1.80 0.04 -0.09 -0.04 2.63 0.74 1u1iB1 MET 417 HG3 -0.58 0.21 -0.14 -0.04 2.56 2.01 1u1iB1 MET 417 HE3 -0.19 0.01 -0.12 -0.04 2.10 1.75 1u1iB1 VAL 418 H -0.21 0.59 -0.03 -0.55 8.24 8.04 1u1iB1 VAL 418 HA -0.12 0.02 0.45 -0.75 4.13 3.71 1u1iB1 VAL 418 HB -0.40 0.09 0.09 -0.04 2.12 1.86 1u1iB1 VAL 418 HG13 -0.64 -0.01 -0.26 -0.04 0.97 0.02 1u1iB1 VAL 418 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.85 1u1iB1 GLY 419 H -0.20 0.52 -0.24 -0.55 8.43 7.96 1u1iB1 GLY 419 HA2 -0.14 0.00 0.34 -0.51 4.01 3.71 1u1iB1 GLY 419 HA3 -0.11 0.10 0.21 -0.51 4.01 3.70 1u1iB1 ALA 420 H -0.04 0.25 -0.53 -0.55 8.40 7.53 1u1iB1 ALA 420 HA 0.37 0.08 0.49 -0.75 4.34 4.52 1u1iB1 ALA 420 HB3 0.14 0.05 0.10 -0.04 1.41 1.66 1u1iB1 ARG 421 H 0.10 0.44 -0.02 -0.55 8.46 8.43 1u1iB1 ARG 421 HA 0.14 0.08 0.38 -0.75 4.34 4.18 1u1iB1 ARG 421 HB2 0.02 0.04 0.18 -0.04 1.90 2.11 1u1iB1 ARG 421 HB3 0.04 -0.01 -0.04 -0.04 1.80 1.75 1u1iB1 ARG 421 HG2 0.12 0.06 0.08 -0.04 1.67 1.89 1u1iB1 ARG 421 HG3 0.06 -0.07 0.07 -0.04 1.67 1.69 1u1iB1 ARG 421 HD2 0.10 0.01 0.02 -0.04 3.22 3.30 1u1iB1 ARG 421 HD3 0.08 -0.00 0.03 -0.04 3.22 3.29 1u1iB1 ALA 422 H -0.00 0.44 -0.21 -0.55 8.40 8.08 1u1iB1 ALA 422 HA -0.00 -0.03 0.26 -0.75 4.34 3.82 1u1iB1 ALA 422 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 1u1iB1 ILE 423 H 0.05 0.41 -0.46 -0.55 8.25 7.69 1u1iB1 ILE 423 HA -0.05 0.00 0.55 -0.75 4.18 3.93 1u1iB1 ILE 423 HB 0.06 0.17 0.25 -0.04 1.89 2.32 1u1iB1 ILE 423 HG12 -0.08 0.45 -0.01 -0.04 1.49 1.81 1u1iB1 ILE 423 HG13 -0.02 -0.08 0.07 -0.04 1.21 1.14 1u1iB1 ILE 423 HG23 -0.51 -0.03 -0.15 -0.04 0.93 0.19 1u1iB1 ILE 423 HD13 -0.08 -0.09 0.02 -0.04 0.88 0.69 1u1iB1 GLU 424 H 0.12 0.58 0.02 -0.55 8.60 8.78 1u1iB1 GLU 424 HA 0.05 0.08 0.49 -0.75 4.29 4.15 1u1iB1 GLU 424 HB2 0.12 0.01 0.04 -0.04 2.09 2.23 1u1iB1 GLU 424 HB3 0.12 0.00 0.14 -0.04 1.99 2.22 1u1iB1 GLU 424 HG2 0.51 -0.02 -0.03 -0.04 2.34 2.76 1u1iB1 GLU 424 HG3 0.33 0.44 -0.01 -0.04 2.34 3.06 1u1iB1 ARG 425 H 0.03 0.29 -0.56 -0.55 8.46 7.67 1u1iB1 ARG 425 HA 0.02 0.10 0.55 -0.75 4.34 4.25 1u1iB1 ARG 425 HB2 0.01 0.07 0.04 -0.04 1.90 1.97 1u1iB1 ARG 425 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 1u1iB1 ARG 425 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.56 1u1iB1 ARG 425 HG3 0.03 0.31 -0.19 -0.04 1.67 1.78 1u1iB1 ARG 425 HD2 0.01 -0.09 -0.18 -0.04 3.22 2.93 1u1iB1 ARG 425 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1u1iB1 GLY 426 H -0.01 0.50 -0.47 -0.55 8.43 7.91 1u1iB1 GLY 426 HA2 -0.03 0.09 0.32 -0.51 4.01 3.88 1u1iB1 GLY 426 HA3 -0.01 0.03 0.44 -0.51 4.01 3.96 1u1iB1 ILE 427 H -0.01 0.30 -0.25 -0.55 8.25 7.74 1u1iB1 ILE 427 HA -0.00 0.15 0.77 -0.75 4.18 4.35 1u1iB1 ILE 427 HB -0.00 0.07 -0.07 -0.04 1.89 1.85 1u1iB1 ILE 427 HG12 0.00 -0.05 0.07 -0.04 1.49 1.48 1u1iB1 ILE 427 HG13 0.00 0.08 -0.06 -0.04 1.21 1.18 1u1iB1 ILE 427 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1u1iB1 ILE 427 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1u1iB1 ALA 428 H -0.02 0.23 -0.08 -0.55 8.40 7.97 1u1iB1 ALA 428 HA -0.01 0.14 0.82 -0.75 4.34 4.54 1u1iB1 ALA 428 HB3 -0.03 -0.03 -0.21 -0.04 1.41 1.11 1u1iB1 PRO 429 HA -0.03 0.10 0.31 -0.51 4.44 4.31 1u1iB1 PRO 429 HB2 -0.00 -0.05 0.03 -0.04 2.28 2.21 1u1iB1 PRO 429 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.12 1u1iB1 PRO 429 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1u1iB1 PRO 429 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 1u1iB1 PRO 429 HD2 -0.00 0.07 0.14 -0.04 3.68 3.84 1u1iB1 PRO 429 HD3 -0.00 0.22 0.13 -0.04 3.65 3.96 1u1iB1 LYS 430 H -0.02 0.06 0.15 -0.55 8.42 8.05 1u1iB1 LYS 430 HA -0.07 0.31 0.88 -0.75 4.32 4.68 1u1iB1 LYS 430 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 1u1iB1 LYS 430 HB3 -0.04 -0.01 0.14 -0.04 1.79 1.84 1u1iB1 LYS 430 HG2 -0.14 0.09 -0.28 -0.04 1.46 1.10 1u1iB1 LYS 430 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1u1iB1 LYS 430 HD2 -0.17 -0.04 0.00 -0.04 1.69 1.44 1u1iB1 LYS 430 HD3 -0.48 0.05 -0.02 -0.04 1.68 1.18 1u1iB1 LYS 430 HE2 -0.36 0.05 -0.03 -0.04 2.99 2.60 1u1iB1 LYS 430 HE3 -0.15 0.01 -0.02 -0.04 2.99 2.78 1u1iB1 ILE 431 H 0.01 -0.03 -0.06 -0.55 8.25 7.62 1u1iB1 ILE 431 HA 0.04 0.03 0.41 -0.75 4.18 3.91 1u1iB1 ILE 431 HB 0.03 0.05 -0.15 -0.04 1.89 1.78 1u1iB1 ILE 431 HG12 0.01 0.01 0.06 -0.04 1.49 1.53 1u1iB1 ILE 431 HG13 0.01 -0.06 -0.00 -0.04 1.21 1.12 1u1iB1 ILE 431 HG23 0.03 -0.01 0.05 -0.04 0.93 0.96 1u1iB1 ILE 431 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1u1iB1 GLY 432 H 0.06 0.11 0.12 -0.55 8.43 8.18 1u1iB1 GLY 432 HA2 0.09 -0.00 0.27 -0.51 4.01 3.85 1u1iB1 GLY 432 HA3 0.08 0.11 0.39 -0.51 4.01 4.08 1u1iB1 LEU 433 H 0.10 0.30 -0.26 -0.55 8.37 7.97 1u1iB1 LEU 433 HA 0.18 0.12 0.90 -0.75 4.35 4.79 1u1iB1 LEU 433 HB2 0.14 0.19 0.07 -0.04 1.64 1.99 1u1iB1 LEU 433 HB3 0.21 -0.11 -0.08 -0.04 1.64 1.63 1u1iB1 LEU 433 HG 0.15 0.02 -0.36 -0.04 1.64 1.40 1u1iB1 LEU 433 HD13 0.19 0.04 -0.05 -0.04 0.93 1.07 1u1iB1 LEU 433 HD23 0.26 -0.00 -0.04 -0.04 0.89 1.07 1u1iB1 VAL 434 H 0.28 0.20 0.07 -0.55 8.24 8.24 1u1iB1 VAL 434 HA 0.27 0.10 0.43 -0.75 4.13 4.18 1u1iB1 VAL 434 HB 0.59 -0.05 0.09 -0.04 2.12 2.71 1u1iB1 VAL 434 HG13 0.33 0.02 -0.13 -0.04 0.97 1.16 1u1iB1 VAL 434 HG23 0.37 0.03 -0.03 -0.04 0.95 1.28 1u1iB1 SER 435 H 0.28 0.06 -0.05 -0.55 8.46 8.20 1u1iB1 SER 435 HA -0.08 0.09 0.28 -0.75 4.49 4.03 1u1iB1 SER 435 HB2 -0.10 -0.07 0.09 -0.04 3.95 3.83 1u1iB1 SER 435 HB3 0.02 0.02 -0.12 -0.04 3.93 3.81 1u1iB1 GLU 436 H 0.18 0.21 -0.98 -0.55 8.60 7.46 1u1iB1 GLU 436 HA 0.11 0.21 0.77 -0.75 4.29 4.62 1u1iB1 GLU 436 HB2 0.11 0.08 0.01 -0.04 2.09 2.24 1u1iB1 GLU 436 HB3 0.07 -0.05 0.14 -0.04 1.99 2.11 1u1iB1 GLU 436 HG2 0.17 -0.08 -0.29 -0.04 2.34 2.11 1u1iB1 GLU 436 HG3 0.08 0.02 -0.04 -0.04 2.34 2.35 1u1iB1 LEU 437 H 0.29 0.30 -0.31 -0.55 8.37 8.11 1u1iB1 LEU 437 HA 0.14 0.14 0.68 -0.75 4.35 4.56 1u1iB1 LEU 437 HB2 0.42 0.08 0.11 -0.04 1.64 2.21 1u1iB1 LEU 437 HB3 0.21 -0.10 0.05 -0.04 1.64 1.76 1u1iB1 LEU 437 HG 0.20 0.09 -0.02 -0.04 1.64 1.87 1u1iB1 LEU 437 HD13 0.28 -0.00 0.03 -0.04 0.93 1.20 1u1iB1 LEU 437 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 1u1iB1 PRO 438 HA 0.05 0.09 0.23 -0.51 4.44 4.30 1u1iB1 PRO 438 HB2 0.04 -0.00 0.06 -0.04 2.28 2.33 1u1iB1 PRO 438 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1u1iB1 PRO 438 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 1u1iB1 PRO 438 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 1u1iB1 PRO 438 HD2 0.09 0.07 0.18 -0.04 3.68 3.98 1u1iB1 PRO 438 HD3 0.08 0.20 0.25 -0.04 3.65 4.14 1u1iB1 HIS 439 H 0.05 0.07 -0.22 -0.55 8.41 7.77 1u1iB1 HIS 439 HA -0.13 0.05 0.35 -0.75 4.63 4.15 1u1iB1 HIS 439 HB2 -0.26 -0.06 0.06 -0.04 3.26 2.97 1u1iB1 HIS 439 HB3 -0.74 -0.00 -0.03 -0.04 3.20 2.39 1u1iB1 HIS 439 HD2 -1.34 0.04 -0.22 -0.04 6.97 5.41 1u1iB1 HIS 439 HE1 -0.10 -0.04 -0.08 -0.04 7.75 7.48 1u1iB1 PHE 440 H 0.01 0.38 -0.36 -0.55 8.34 7.82 1u1iB1 PHE 440 HA -0.61 0.16 0.47 -0.75 4.62 3.87 1u1iB1 PHE 440 HB2 -0.06 0.11 0.01 -0.04 3.15 3.17 1u1iB1 PHE 440 HB3 -0.43 -0.03 0.14 -0.04 3.06 2.70 1u1iB1 PHE 440 HD2 -0.68 0.05 -0.07 -0.04 7.28 6.54 1u1iB1 PHE 440 HE2 0.16 0.04 -0.07 -0.04 7.38 7.46 1u1iB1 PHE 440 HZ -0.17 -0.03 -0.35 -0.04 7.32 6.74 1u1iB1 GLU 441 H 0.02 0.56 -0.55 -0.55 8.60 8.09 1u1iB1 GLU 441 HA 0.06 -0.09 0.44 -0.75 4.29 3.95 1u1iB1 GLU 441 HB2 0.02 0.53 0.21 -0.04 2.09 2.80 1u1iB1 GLU 441 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 1u1iB1 GLU 441 HG2 0.03 -0.05 0.00 -0.04 2.34 2.29 1u1iB1 GLU 441 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 1u1iB1 GLY 442 H 0.07 0.05 0.18 -0.55 8.43 8.19 1u1iB1 GLY 442 HA2 0.08 -0.03 0.35 -0.51 4.01 3.89 1u1iB1 GLY 442 HA3 0.15 0.28 0.75 -0.51 4.01 4.68 1u1iB1 ILE 443 H 0.13 0.58 -0.14 -0.55 8.25 8.27 1u1iB1 ILE 443 HA 0.26 0.09 0.38 -0.75 4.18 4.16 1u1iB1 ILE 443 HB -0.17 0.22 0.17 -0.04 1.89 2.07 1u1iB1 ILE 443 HG12 -0.30 -0.02 -0.04 -0.04 1.49 1.09 1u1iB1 ILE 443 HG13 -0.10 -0.05 0.02 -0.04 1.21 1.04 1u1iB1 ILE 443 HG23 -0.02 0.00 0.01 -0.04 0.93 0.89 1u1iB1 ILE 443 HD13 -0.73 -0.01 -0.02 -0.04 0.88 0.08 1u1iB1 GLU 444 H 0.07 0.01 -0.34 -0.55 8.60 7.79 1u1iB1 GLU 444 HA 0.03 0.09 0.11 -0.75 4.29 3.76 1u1iB1 GLU 444 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1u1iB1 GLU 444 HB3 0.04 -0.02 0.04 -0.04 1.99 2.00 1u1iB1 GLU 444 HG2 0.01 0.13 -0.23 -0.04 2.34 2.21 1u1iB1 GLU 444 HG3 0.00 0.03 -0.13 -0.04 2.34 2.20 1u1iB1 LYS 445 H 0.04 0.58 -0.60 -0.55 8.42 7.89 1u1iB1 LYS 445 HA -0.17 0.01 0.41 -0.75 4.32 3.82 1u1iB1 LYS 445 HB2 -0.18 -0.03 0.12 -0.04 1.87 1.74 1u1iB1 LYS 445 HB3 -1.07 0.09 -0.00 -0.04 1.79 0.77 1u1iB1 LYS 445 HG2 -0.27 -0.06 0.11 -0.04 1.46 1.20 1u1iB1 LYS 445 HG3 -0.27 -0.05 0.04 -0.04 1.46 1.14 1u1iB1 LYS 445 HD2 -0.84 0.04 -0.04 -0.04 1.69 0.81 1u1iB1 LYS 445 HD3 -1.10 0.07 -0.20 -0.04 1.68 0.40 1u1iB1 LYS 445 HE2 -0.19 -0.06 0.05 -0.04 2.99 2.74 1u1iB1 LYS 445 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.78 1u1iB1 TYR 446 H 0.19 0.31 -0.19 -0.55 8.29 8.04 1u1iB1 TYR 446 HA 0.03 0.19 0.94 -0.75 4.56 4.96 1u1iB1 TYR 446 HB2 0.18 -0.00 -0.00 -0.04 3.06 3.19 1u1iB1 TYR 446 HB3 0.10 0.01 0.01 -0.04 2.98 3.06 1u1iB1 TYR 446 HD2 0.10 0.07 0.01 -0.04 7.15 7.29 1u1iB1 TYR 446 HE2 0.08 0.02 -0.07 -0.04 6.85 6.83 1u1iB1 ALA 447 H 0.16 0.29 0.04 -0.55 8.40 8.34 1u1iB1 ALA 447 HA -0.01 0.22 0.79 -0.75 4.34 4.58 1u1iB1 ALA 447 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1u1iB1 PRO 448 HA 0.00 -0.03 0.46 -0.51 4.44 4.37 1u1iB1 PRO 448 HB2 -0.03 -0.01 -0.05 -0.04 2.28 2.14 1u1iB1 PRO 448 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1u1iB1 PRO 448 HG2 -0.12 0.05 -0.12 -0.04 2.03 1.80 1u1iB1 PRO 448 HG3 -0.06 0.03 -0.04 -0.04 2.03 1.92 1u1iB1 PRO 448 HD2 -0.07 0.18 0.02 -0.04 3.68 3.78 1u1iB1 PRO 448 HD3 -0.03 0.20 -0.19 -0.04 3.65 3.58 1u1iB1 PHE 449 H 0.12 0.10 0.07 -0.55 8.34 8.07 1u1iB1 PHE 449 HA -0.30 0.15 0.70 -0.75 4.62 4.41 1u1iB1 PHE 449 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 1u1iB1 PHE 449 HB3 0.01 0.01 0.20 -0.04 3.06 3.24 1u1iB1 PHE 449 HD2 0.15 0.00 -0.13 -0.04 7.28 7.27 1u1iB1 PHE 449 HE2 0.18 -0.04 -0.03 -0.04 7.38 7.45 1u1iB1 PHE 449 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.26 1u1iB1 SER 450 H -0.72 0.50 -0.10 -0.55 8.46 7.59 1u1iB1 SER 450 HA -0.02 -0.03 0.25 -0.75 4.49 3.94 1u1iB1 SER 450 HB2 -0.06 0.04 -0.05 -0.04 3.95 3.84 1u1iB1 SER 450 HB3 -0.16 0.08 -0.02 -0.04 3.93 3.80 1u1iB1 PHE 451 H 0.15 0.07 0.06 -0.55 8.34 8.07 1u1iB1 PHE 451 HA -0.28 0.66 1.18 -0.75 4.62 5.43 1u1iB1 PHE 451 HB2 -0.48 -0.14 -0.03 -0.04 3.15 2.46 1u1iB1 PHE 451 HB3 -0.95 0.03 -0.03 -0.04 3.06 2.07 1u1iB1 PHE 451 HD2 -0.19 0.01 -0.12 -0.04 7.28 6.95 1u1iB1 PHE 451 HE2 -1.12 0.01 -0.09 -0.04 7.38 6.13 1u1iB1 PHE 451 HZ -0.87 -0.04 -0.10 -0.04 7.32 6.27 1u1iB1 GLU 452 H -0.21 0.66 0.26 -0.55 8.60 8.76 1u1iB1 GLU 452 HA -0.03 0.09 0.81 -0.75 4.29 4.41 1u1iB1 GLU 452 HB2 -0.16 -0.04 0.03 -0.04 2.09 1.88 1u1iB1 GLU 452 HB3 -0.03 -0.00 0.00 -0.04 1.99 1.92 1u1iB1 GLU 452 HG2 -0.07 -0.02 -0.07 -0.04 2.34 2.14 1u1iB1 GLU 452 HG3 -0.04 0.04 -0.15 -0.04 2.34 2.14 1u1iB1 PHE 453 H 0.23 0.20 0.12 -0.55 8.34 8.34 1u1iB1 PHE 453 HA 0.23 0.33 0.93 -0.75 4.62 5.35 1u1iB1 PHE 453 HB2 0.07 -0.00 0.06 -0.04 3.15 3.24 1u1iB1 PHE 453 HB3 0.01 -0.07 -0.06 -0.04 3.06 2.89 1u1iB1 PHE 453 HD2 0.03 0.07 -0.05 -0.04 7.28 7.28 1u1iB1 PHE 453 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 1u1iB1 PHE 453 HZ -0.45 0.04 -0.15 -0.04 7.32 6.71 1u1iB1 GLY 454 H 0.14 0.59 0.41 -0.55 8.43 9.02 1u1iB1 GLY 454 HA2 -0.17 0.06 0.42 -0.51 4.01 3.81 1u1iB1 GLY 454 HA3 -0.38 0.12 0.32 -0.51 4.01 3.56 1u1iB1 GLY 455 H -1.68 0.33 0.16 -0.55 8.43 6.69 1u1iB1 GLY 455 HA2 -3.21 -0.01 0.32 -0.51 4.01 0.61 1u1iB1 GLY 455 HA3 -1.09 0.18 0.62 -0.51 4.01 3.20 1u1iB1 HIS 456 H -0.74 0.35 0.08 -0.55 8.41 7.55 1u1iB1 HIS 456 HA -0.21 0.19 1.02 -0.75 4.63 4.88 1u1iB1 HIS 456 HB2 -0.25 -0.06 0.13 -0.04 3.26 3.04 1u1iB1 HIS 456 HB3 -0.03 -0.14 -0.00 -0.04 3.20 2.98 1u1iB1 HIS 456 HD2 0.26 -0.04 -0.33 -0.04 6.97 6.81 1u1iB1 HIS 456 HE1 0.17 0.23 0.04 -0.04 7.75 8.15 1u1iB1 GLU 457 H -0.08 1.36 0.45 -0.55 8.60 9.79 1u1iB1 GLU 457 HA -0.16 -0.05 0.88 -0.75 4.29 4.21 1u1iB1 GLU 457 HB2 -0.71 -0.00 -0.22 -0.04 2.09 1.11 1u1iB1 GLU 457 HB3 -0.51 0.15 -0.15 -0.04 1.99 1.44 1u1iB1 GLU 457 HG2 -0.80 0.16 -0.23 -0.04 2.34 1.43 1u1iB1 GLU 457 HG3 -0.17 -0.17 -0.38 -0.04 2.34 1.59 1u1iB1 ILE 458 H -0.02 0.11 0.15 -0.55 8.25 7.93 1u1iB1 ILE 458 HA 0.01 0.24 1.01 -0.75 4.18 4.70 1u1iB1 ILE 458 HB 0.03 0.15 0.03 -0.04 1.89 2.06 1u1iB1 ILE 458 HG12 0.05 -0.08 -0.03 -0.04 1.49 1.39 1u1iB1 ILE 458 HG13 0.04 -0.01 0.04 -0.04 1.21 1.23 1u1iB1 ILE 458 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 1u1iB1 ILE 458 HD13 0.05 0.01 -0.09 -0.04 0.88 0.80 1u1iB1 ARG 459 H -0.01 -0.08 -0.11 -0.55 8.46 7.72 1u1iB1 ARG 459 HA 0.06 0.32 0.85 -0.75 4.34 4.82 1u1iB1 ARG 459 HB2 0.07 -0.12 -0.00 -0.04 1.90 1.82 1u1iB1 ARG 459 HB3 0.10 -0.04 0.11 -0.04 1.80 1.92 1u1iB1 ARG 459 HG2 0.09 0.14 -0.01 -0.04 1.67 1.85 1u1iB1 ARG 459 HG3 0.09 0.01 -0.06 -0.04 1.67 1.67 1u1iB1 ARG 459 HD2 0.09 0.02 -0.01 -0.04 3.22 3.28 1u1iB1 ARG 459 HD3 0.14 0.07 -0.06 -0.04 3.22 3.33 1u1iB1 LEU 460 H 0.03 0.16 -0.63 -0.55 8.37 7.39 1u1iB1 LEU 460 HA 0.06 -0.10 0.10 -0.75 4.35 3.66 1u1iB1 LEU 460 HB2 0.04 -0.05 -0.08 -0.04 1.64 1.51 1u1iB1 LEU 460 HB3 0.07 0.15 -0.17 -0.04 1.64 1.66 1u1iB1 LEU 460 HG -0.06 -0.05 -0.38 -0.04 1.64 1.11 1u1iB1 LEU 460 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 1u1iB1 LEU 460 HD23 0.02 0.15 -0.26 -0.04 0.89 0.76 1u1iB1 LEU 461 H 0.69 0.03 -0.00 -0.55 8.37 8.54 1u1iB1 LEU 461 HA 0.09 0.24 0.73 -0.75 4.35 4.65 1u1iB1 LEU 461 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.54 1u1iB1 LEU 461 HB3 -0.07 -0.39 0.26 -0.04 1.64 1.40 1u1iB1 LEU 461 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1u1iB1 LEU 461 HD13 0.10 0.10 -0.27 -0.04 0.93 0.82 1u1iB1 LEU 461 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 1u1iB1 SER 462 H -0.01 0.04 0.16 -0.55 8.46 8.11 1u1iB1 SER 462 HA 0.06 0.21 0.62 -0.75 4.49 4.63 1u1iB1 SER 462 HB2 0.02 -0.09 0.10 -0.04 3.95 3.94 1u1iB1 SER 462 HB3 0.04 0.09 0.08 -0.04 3.93 4.09 1u1iB1 ASN 463 H -0.07 -0.01 0.16 -0.55 8.53 8.06 1u1iB1 ASN 463 HA 0.09 0.42 0.70 -0.75 4.76 5.22 1u1iB1 ASN 463 HB2 0.06 -0.01 0.28 -0.04 2.88 3.17 1u1iB1 ASN 463 HB3 0.06 0.52 0.11 -0.04 2.79 3.44 1u1iB1 ASN 463 HD21 0.11 -0.04 -0.04 -0.04 7.03 7.02 1u1iB1 ASN 463 HD22 0.05 0.29 -0.11 -0.04 7.74 7.93 1u1iB1 ALA 464 H 0.05 0.76 0.34 -0.55 8.40 9.00 1u1iB1 ALA 464 HA -0.19 0.04 0.58 -0.75 4.34 4.02 1u1iB1 ALA 464 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1u1iB1 TYR 465 H 0.09 0.28 -0.39 -0.55 8.29 7.73 1u1iB1 TYR 465 HA -0.05 0.09 0.27 -0.75 4.56 4.11 1u1iB1 TYR 465 HB2 -0.04 0.04 0.01 -0.04 3.06 3.03 1u1iB1 TYR 465 HB3 -0.05 0.03 -0.04 -0.04 2.98 2.88 1u1iB1 TYR 465 HD2 -0.05 -0.01 -0.05 -0.04 7.15 7.00 1u1iB1 TYR 465 HE2 -0.07 0.05 -0.08 -0.04 6.85 6.70 1u1iB1 GLU 466 H -0.09 0.16 -0.21 -0.55 8.60 7.91 1u1iB1 GLU 466 HA -0.47 0.14 0.58 -0.75 4.29 3.79 1u1iB1 GLU 466 HB2 -0.13 -0.04 0.06 -0.04 2.09 1.94 1u1iB1 GLU 466 HB3 -0.13 0.05 0.07 -0.04 1.99 1.94 1u1iB1 GLU 466 HG2 0.13 -0.06 -0.03 -0.04 2.34 2.35 1u1iB1 GLU 466 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1u1iB1 ALA 467 H -0.30 0.20 -0.39 -0.55 8.40 7.37 1u1iB1 ALA 467 HA -0.23 0.08 0.63 -0.75 4.34 4.07 1u1iB1 ALA 467 HB3 -0.42 0.08 0.12 -0.04 1.41 1.15 1u1iB1 ALA 468 H -0.10 0.60 -0.05 -0.55 8.40 8.30 1u1iB1 ALA 468 HA 0.20 -0.03 0.38 -0.75 4.34 4.13 1u1iB1 ALA 468 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 1u1iB1 LYS 469 H -0.25 0.60 -0.15 -0.55 8.42 8.07 1u1iB1 LYS 469 HA -0.07 0.01 0.39 -0.75 4.32 3.91 1u1iB1 LYS 469 HB2 -0.65 0.28 0.23 -0.04 1.87 1.69 1u1iB1 LYS 469 HB3 -0.26 0.04 0.03 -0.04 1.79 1.55 1u1iB1 LYS 469 HG2 -0.22 -0.03 0.03 -0.04 1.46 1.20 1u1iB1 LYS 469 HG3 -0.42 0.01 0.00 -0.04 1.46 1.01 1u1iB1 LYS 469 HD2 -0.12 0.00 -0.05 -0.04 1.69 1.49 1u1iB1 LYS 469 HD3 -0.15 0.01 -0.03 -0.04 1.68 1.47 1u1iB1 LYS 469 HE2 -0.63 -0.01 -0.02 -0.04 2.99 2.29 1u1iB1 LYS 469 HE3 -0.20 0.01 -0.01 -0.04 2.99 2.75 1u1iB1 GLU 470 H -0.12 0.53 -0.28 -0.55 8.60 8.18 1u1iB1 GLU 470 HA -0.03 0.05 0.45 -0.75 4.29 4.01 1u1iB1 GLU 470 HB2 -0.10 0.01 0.15 -0.04 2.09 2.10 1u1iB1 GLU 470 HB3 -0.22 0.12 0.24 -0.04 1.99 2.10 1u1iB1 GLU 470 HG2 -0.31 -0.01 -0.48 -0.04 2.34 1.50 1u1iB1 GLU 470 HG3 -0.06 -0.02 -0.08 -0.04 2.34 2.13 1u1iB1 HIS 471 H -0.07 0.58 -0.11 -0.55 8.41 8.27 1u1iB1 HIS 471 HA 0.07 -0.05 0.40 -0.75 4.63 4.29 1u1iB1 HIS 471 HB2 0.18 0.19 0.17 -0.04 3.26 3.76 1u1iB1 HIS 471 HB3 0.14 -0.14 0.07 -0.04 3.20 3.23 1u1iB1 HIS 471 HD2 -0.02 0.11 -0.33 -0.04 6.97 6.70 1u1iB1 HIS 471 HE1 -0.31 -0.13 0.12 -0.04 7.75 7.39 1u1iB1 TRP 472 H 0.37 0.77 -0.11 -0.55 7.97 8.45 1u1iB1 TRP 472 HA 0.08 -0.22 0.45 -0.75 4.62 4.17 1u1iB1 TRP 472 HB2 -0.14 0.03 0.06 -0.04 3.23 3.13 1u1iB1 TRP 472 HB3 -0.09 0.17 0.12 -0.04 3.23 3.39 1u1iB1 TRP 472 HD1 -1.86 -0.06 -0.06 -0.04 7.22 5.20 1u1iB1 TRP 472 HE1 -0.39 0.90 -0.02 -0.04 10.20 10.64 1u1iB1 TRP 472 HE3 -0.07 0.11 -0.39 -0.04 7.59 7.20 1u1iB1 TRP 472 HZ2 -0.06 -0.11 0.01 -0.04 7.44 7.24 1u1iB1 TRP 472 HZ3 -0.04 0.04 -0.03 -0.04 7.13 7.05 1u1iB1 TRP 472 HH2 -0.03 -0.00 0.01 -0.04 7.19 7.12 1u1iB1 GLU 473 H 0.24 0.58 -0.28 -0.55 8.60 8.59 1u1iB1 GLU 473 HA 0.33 -0.02 0.32 -0.75 4.29 4.16 1u1iB1 GLU 473 HB2 0.06 0.35 0.30 -0.04 2.09 2.76 1u1iB1 GLU 473 HB3 0.06 -0.07 0.03 -0.04 1.99 1.96 1u1iB1 GLU 473 HG2 0.13 0.38 -0.00 -0.04 2.34 2.80 1u1iB1 GLU 473 HG3 0.05 -0.11 -0.01 -0.04 2.34 2.23 1u1iB1 LEU 474 H -0.01 0.24 -0.25 -0.55 8.37 7.80 1u1iB1 LEU 474 HA -0.08 0.17 0.71 -0.75 4.35 4.39 1u1iB1 LEU 474 HB2 -0.03 -0.08 0.15 -0.04 1.64 1.64 1u1iB1 LEU 474 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.62 1u1iB1 LEU 474 HG -0.00 0.03 -0.01 -0.04 1.64 1.62 1u1iB1 LEU 474 HD13 0.03 -0.03 0.04 -0.04 0.93 0.94 1u1iB1 LEU 474 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1u1iB1 ASN 475 H -0.16 0.41 0.17 -0.55 8.53 8.40 1u1iB1 ASN 475 HA -0.20 0.15 0.55 -0.75 4.76 4.50 1u1iB1 ASN 475 HB2 -0.51 0.07 0.13 -0.04 2.88 2.53 1u1iB1 ASN 475 HB3 -0.54 -0.06 0.01 -0.04 2.79 2.16 1u1iB1 ASN 475 HD21 -0.01 -0.17 0.13 -0.04 7.03 6.94 1u1iB1 ASN 475 HD22 -0.08 0.27 0.18 -0.04 7.74 8.07 1u1iB1 ARG 476 H -0.57 0.36 0.16 -0.55 8.46 7.86 1u1iB1 ARG 476 HA -1.86 0.01 0.36 -0.75 4.34 2.09 1u1iB1 ARG 476 HB2 -0.45 0.19 -0.35 -0.04 1.90 1.25 1u1iB1 ARG 476 HB3 -0.56 -0.09 0.20 -0.04 1.80 1.32 1u1iB1 ARG 476 HG2 -2.08 -0.06 -0.00 -0.04 1.67 -0.50 1u1iB1 ARG 476 HG3 -0.73 0.17 -0.22 -0.04 1.67 0.84 1u1iB1 ARG 476 HD2 -0.30 0.04 -0.04 -0.04 3.22 2.87 1u1iB1 ARG 476 HD3 -0.36 -0.07 -0.00 -0.04 3.22 2.75 1u1iB1 HIS 477 H 0.26 0.01 -0.13 -0.55 8.41 8.00 1u1iB1 HIS 477 HA -0.11 0.22 0.40 -0.75 4.63 4.39 1u1iB1 HIS 477 HB2 0.11 0.00 0.13 -0.04 3.26 3.46 1u1iB1 HIS 477 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.09 1u1iB1 HIS 477 HD2 0.13 -0.08 -0.08 -0.04 6.97 6.89 1u1iB1 HIS 477 HE1 0.08 -0.01 -0.28 -0.04 7.75 7.50 1u1iB1 PHE 478 H -0.30 0.21 -0.52 -0.55 8.34 7.18 1u1iB1 PHE 478 HA 0.07 0.07 0.25 -0.75 4.62 4.26 1u1iB1 PHE 478 HB2 0.06 -0.01 0.03 -0.04 3.15 3.19 1u1iB1 PHE 478 HB3 0.00 0.25 0.18 -0.04 3.06 3.46 1u1iB1 PHE 478 HD2 -0.12 0.14 -0.37 -0.04 7.28 6.89 1u1iB1 PHE 478 HE2 -0.31 -0.05 -0.14 -0.04 7.38 6.85 1u1iB1 PHE 478 HZ 0.02 -0.02 -0.14 -0.04 7.32 7.14 1u1iB1 ASP 479 H 0.26 0.17 0.08 -0.55 8.40 8.37 1u1iB1 ASP 479 HA 0.23 0.04 0.38 -0.75 4.63 4.53 1u1iB1 ASP 479 HB2 0.17 0.06 0.13 -0.04 2.71 3.03 1u1iB1 ASP 479 HB3 0.13 -0.13 0.01 -0.04 2.70 2.67 1u1iB1 ARG 480 H 0.27 0.18 0.19 -0.55 8.46 8.55 1u1iB1 ARG 480 HA -0.27 0.13 0.41 -0.75 4.34 3.85 1u1iB1 ARG 480 HB2 0.28 0.04 0.18 -0.04 1.90 2.36 1u1iB1 ARG 480 HB3 0.03 -0.00 0.07 -0.04 1.80 1.86 1u1iB1 ARG 480 HG2 -0.52 -0.03 0.04 -0.04 1.67 1.12 1u1iB1 ARG 480 HG3 -0.08 0.05 0.05 -0.04 1.67 1.65 1u1iB1 ARG 480 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 1u1iB1 ARG 480 HD3 0.10 0.03 0.01 -0.04 3.22 3.33 1u1iB1 GLU 481 H 0.06 0.08 -0.17 -0.55 8.60 8.01 1u1iB1 GLU 481 HA -0.03 0.07 0.38 -0.75 4.29 3.96 1u1iB1 GLU 481 HB2 0.04 0.01 0.01 -0.04 2.09 2.11 1u1iB1 GLU 481 HB3 0.01 0.08 0.02 -0.04 1.99 2.07 1u1iB1 GLU 481 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 1u1iB1 GLU 481 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1u1iB1 ILE 482 H 0.10 0.24 -0.33 -0.55 8.25 7.71 1u1iB1 ILE 482 HA 0.02 0.11 0.44 -0.75 4.18 4.00 1u1iB1 ILE 482 HB 0.16 0.07 -0.04 -0.04 1.89 2.04 1u1iB1 ILE 482 HG12 0.11 -0.16 0.01 -0.04 1.49 1.41 1u1iB1 ILE 482 HG13 0.15 -0.04 -0.01 -0.04 1.21 1.27 1u1iB1 ILE 482 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 1u1iB1 ILE 482 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 1u1iB1 LEU 483 H 0.05 0.35 -0.22 -0.55 8.37 8.00 1u1iB1 LEU 483 HA 0.06 0.02 0.36 -0.75 4.35 4.04 1u1iB1 LEU 483 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 1u1iB1 LEU 483 HB3 -0.24 0.17 0.05 -0.04 1.64 1.58 1u1iB1 LEU 483 HG 0.16 -0.05 0.00 -0.04 1.64 1.71 1u1iB1 LEU 483 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 1u1iB1 LEU 483 HD23 -0.29 0.01 -0.07 -0.04 0.89 0.50 1u1iB1 GLU 484 H -0.05 0.23 -0.28 -0.55 8.60 7.95 1u1iB1 GLU 484 HA -0.03 0.03 0.48 -0.75 4.29 4.01 1u1iB1 GLU 484 HB2 -0.04 0.06 0.18 -0.04 2.09 2.25 1u1iB1 GLU 484 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.94 1u1iB1 GLU 484 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 1u1iB1 GLU 484 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.23 1u1iB1 ALA 485 H -0.02 0.50 -0.03 -0.55 8.40 8.31 1u1iB1 ALA 485 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1u1iB1 ALA 485 HB3 -0.01 0.04 0.11 -0.04 1.41 1.52 1u1iB1 VAL 486 H -0.01 0.60 -0.15 -0.55 8.24 8.14 1u1iB1 VAL 486 HA -0.00 0.10 0.49 -0.75 4.13 3.96 1u1iB1 VAL 486 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1u1iB1 VAL 486 HG13 -0.00 -0.05 -0.04 -0.04 0.97 0.83 1u1iB1 VAL 486 HG23 -0.02 0.06 0.03 -0.04 0.95 0.98 1u1iB1 LYS 487 H -0.03 0.43 -0.43 -0.55 8.42 7.84 1u1iB1 LYS 487 HA -0.05 -0.15 0.36 -0.75 4.32 3.72 1u1iB1 LYS 487 HB2 -0.09 0.04 0.22 -0.04 1.87 2.00 1u1iB1 LYS 487 HB3 -0.17 0.48 0.32 -0.04 1.79 2.38 1u1iB1 LYS 487 HG2 -0.50 0.01 -0.30 -0.04 1.46 0.63 1u1iB1 LYS 487 HG3 -1.77 -0.14 -0.07 -0.04 1.46 -0.56 1u1iB1 LYS 487 HD2 -0.15 -0.02 0.02 -0.04 1.69 1.49 1u1iB1 LYS 487 HD3 -0.20 0.04 0.00 -0.04 1.68 1.48 1u1iB1 LYS 487 HE2 -0.08 -0.04 -0.05 -0.04 2.99 2.78 1u1iB1 LYS 487 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.82 1u1iB1 SER 488 H -0.13 0.33 -0.12 -0.55 8.46 7.99 1u1iB1 SER 488 HA -0.15 -0.02 0.37 -0.75 4.49 3.93 1u1iB1 SER 488 HB2 -0.05 0.05 -0.04 -0.04 3.95 3.87 1u1iB1 SER 488 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.87 1u1iB1 ASP 489 H -0.03 0.60 -0.37 -0.55 8.40 8.04 1u1iB1 ASP 489 HA 0.02 0.13 0.60 -0.75 4.63 4.63 1u1iB1 ASP 489 HB2 0.03 0.03 0.20 -0.04 2.71 2.92 1u1iB1 ASP 489 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 1u1iB1 LEU 490 H 0.02 0.38 0.06 -0.55 8.37 8.28 1u1iB1 LEU 490 HA 0.04 0.11 0.38 -0.75 4.35 4.13 1u1iB1 LEU 490 HB2 0.15 -0.05 -0.00 -0.04 1.64 1.70 1u1iB1 LEU 490 HB3 0.03 -0.15 -0.11 -0.04 1.64 1.38 1u1iB1 LEU 490 HG 0.02 0.16 -0.01 -0.04 1.64 1.77 1u1iB1 LEU 490 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.84 1u1iB1 LEU 490 HD23 -0.08 0.01 -0.21 -0.04 0.89 0.57 1u1iB1 GLU 491 H -0.03 0.70 -0.13 -0.55 8.60 8.60 1u1iB1 GLU 491 HA 0.07 -0.23 0.43 -0.75 4.29 3.81 1u1iB1 GLU 491 HB2 -0.23 0.20 0.05 -0.04 2.09 2.07 1u1iB1 GLU 491 HB3 -0.07 0.18 -0.04 -0.04 1.99 2.01 1u1iB1 GLU 491 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.27 1u1iB1 GLU 491 HG3 0.02 -0.13 0.05 -0.04 2.34 2.23 1u1iB1 GLY 492 H 0.02 0.46 -0.53 -0.55 8.43 7.84 1u1iB1 GLY 492 HA2 0.04 0.07 0.64 -0.51 4.01 4.24 1u1iB1 GLY 492 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 1u1iB1 ILE 493 H 0.06 0.66 -0.32 -0.55 8.25 8.10 1u1iB1 ILE 493 HA 0.09 0.29 1.07 -0.75 4.18 4.88 1u1iB1 ILE 493 HB 0.06 -0.28 0.24 -0.04 1.89 1.87 1u1iB1 ILE 493 HG12 0.12 0.19 -0.15 -0.04 1.49 1.61 1u1iB1 ILE 493 HG13 0.07 -0.05 0.16 -0.04 1.21 1.34 1u1iB1 ILE 493 HG23 0.07 0.04 -0.17 -0.04 0.93 0.83 1u1iB1 ILE 493 HD13 0.07 -0.04 -0.07 -0.04 0.88 0.80 1u1iB1 VAL 494 H 0.07 0.31 0.02 -0.55 8.24 8.09 1u1iB1 VAL 494 HA 0.15 0.02 0.87 -0.75 4.13 4.42 1u1iB1 VAL 494 HB 0.07 -0.00 0.14 -0.04 2.12 2.30 1u1iB1 VAL 494 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 1u1iB1 VAL 494 HG23 0.08 0.07 -0.02 -0.04 0.95 1.04 1u1iB1 ALA 495 H 0.05 -0.00 -0.14 -0.55 8.40 7.76 1u1iB1 ALA 495 HA -0.34 0.13 0.43 -0.75 4.34 3.80 1u1iB1 ALA 495 HB3 -0.60 -0.08 -0.16 -0.04 1.41 0.53 1u1iB1 ARG 496 H -0.15 0.30 0.43 -0.55 8.46 8.49 1u1iB1 ARG 496 HA 0.06 0.28 0.91 -0.75 4.34 4.83 1u1iB1 ARG 496 HB2 0.44 -0.05 -0.01 -0.04 1.90 2.23 1u1iB1 ARG 496 HB3 0.20 -0.01 0.14 -0.04 1.80 2.09 1u1iB1 ARG 496 HG2 0.11 -0.01 -0.33 -0.04 1.67 1.41 1u1iB1 ARG 496 HG3 0.39 0.01 -0.03 -0.04 1.67 2.00 1u1iB1 ARG 496 HD2 0.13 -0.07 0.04 -0.04 3.22 3.28 1u1iB1 ARG 496 HD3 0.12 0.13 -0.04 -0.04 3.22 3.39 1u1iB1 LYS 497 H 0.10 0.21 0.13 -0.55 8.42 8.31 1u1iB1 LYS 497 HA 0.03 0.37 0.65 -0.75 4.32 4.62 1u1iB1 LYS 497 HB2 0.04 -0.08 0.04 -0.04 1.87 1.83 1u1iB1 LYS 497 HB3 0.04 -0.01 0.10 -0.04 1.79 1.87 1u1iB1 LYS 497 HG2 0.07 0.06 0.14 -0.04 1.46 1.69 1u1iB1 LYS 497 HG3 0.04 -0.06 -0.09 -0.04 1.46 1.31 1u1iB1 LYS 497 HD2 0.08 -0.08 0.17 -0.04 1.69 1.81 1u1iB1 LYS 497 HD3 0.06 0.11 0.04 -0.04 1.68 1.86 1u1iB1 LYS 497 HE2 0.04 0.01 0.03 -0.04 2.99 3.02 1u1iB1 LYS 497 HE3 0.04 -0.08 0.02 -0.04 2.99 2.93 1u1iB1 GLY 498 H 0.04 0.20 -0.21 -0.55 8.43 7.91 1u1iB1 GLY 498 HA2 -0.14 0.18 0.42 -0.51 4.01 3.95 1u1iB1 GLY 498 HA3 0.13 -0.17 0.23 -0.51 4.01 3.69 1u1iB1 THR 499 H 0.22 0.15 0.03 -0.55 8.28 8.13 1u1iB1 THR 499 HA 0.02 -0.00 0.31 -0.75 4.39 3.96 1u1iB1 THR 499 HB -0.05 0.33 -0.25 -0.04 4.32 4.31 1u1iB1 THR 499 HG23 -0.21 -0.04 -0.21 -0.04 1.22 0.72 1u1iB1 ALA 500 H 0.01 0.19 0.01 -0.55 8.40 8.06 1u1iB1 ALA 500 HA 0.03 0.25 0.87 -0.75 4.34 4.73 1u1iB1 ALA 500 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1u1iB1 LEU 501 H -0.05 0.11 -0.25 -0.55 8.37 7.63 1u1iB1 LEU 501 HA -0.03 -0.02 0.34 -0.75 4.35 3.89 1u1iB1 LEU 501 HB2 -0.07 -0.09 0.02 -0.04 1.64 1.46 1u1iB1 LEU 501 HB3 -0.06 0.19 -0.02 -0.04 1.64 1.72 1u1iB1 LEU 501 HG -0.05 -0.03 0.01 -0.04 1.64 1.52 1u1iB1 LEU 501 HD13 -0.06 0.04 0.03 -0.04 0.93 0.91 1u1iB1 LEU 501 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1u1iB1 ASN 502 H -0.01 0.04 0.24 -0.55 8.53 8.25 1u1iB1 ASN 502 HA -0.01 -0.06 0.43 -0.75 4.76 4.36 1u1iB1 ASN 502 HB2 -0.00 0.19 0.37 -0.04 2.88 3.40 1u1iB1 ASN 502 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.78 1u1iB1 ASN 502 HD21 -0.04 0.74 0.06 -0.04 7.03 7.75 1u1iB1 ASN 502 HD22 -0.01 0.17 -0.33 -0.04 7.74 7.52 1u1iB1 CYS 503 H 0.01 0.08 0.11 -0.55 8.50 8.15 1u1iB1 CYS 503 HA 0.02 0.22 0.76 -0.75 4.58 4.84 1u1iB1 CYS 503 HB2 0.03 0.05 -0.04 -0.04 2.97 2.97 1u1iB1 CYS 503 HB3 0.02 -0.09 0.02 -0.04 2.97 2.88 1u1iB1 GLY 504 H 0.01 0.09 -0.02 -0.55 8.43 7.96 1u1iB1 GLY 504 HA2 0.00 0.12 0.33 -0.51 4.01 3.95 1u1iB1 GLY 504 HA3 0.01 0.12 0.82 -0.51 4.01 4.45 1u1iB1 SER 505 H 0.01 0.05 0.03 -0.55 8.46 8.00 1u1iB1 SER 505 HA 0.00 0.01 0.27 -0.75 4.49 4.02 1u1iB1 SER 505 HB2 -0.00 -0.03 -0.16 -0.04 3.95 3.72 1u1iB1 SER 505 HB3 -0.00 0.01 0.27 -0.04 3.93 4.17 1u1iB1 GLY 506 H 0.01 0.06 0.04 -0.55 8.43 7.98 1u1iB1 GLY 506 HA2 -0.01 0.29 0.91 -0.51 4.01 4.69 1u1iB1 GLY 506 HA3 -0.00 0.02 0.40 -0.51 4.01 3.92 1u1iB1 ILE 507 H 0.01 0.17 0.04 -0.55 8.25 7.92 1u1iB1 ILE 507 HA 0.02 0.26 0.97 -0.75 4.18 4.67 1u1iB1 ILE 507 HB 0.03 0.03 0.01 -0.04 1.89 1.92 1u1iB1 ILE 507 HG12 0.05 -0.04 0.15 -0.04 1.49 1.62 1u1iB1 ILE 507 HG13 0.05 0.03 0.03 -0.04 1.21 1.29 1u1iB1 ILE 507 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 1u1iB1 ILE 507 HD13 0.04 0.02 -0.01 -0.04 0.88 0.90 1u1iB1 LYS 508 H 0.02 0.09 0.03 -0.55 8.42 8.01 1u1iB1 LYS 508 HA 0.00 0.16 0.70 -0.75 4.32 4.44 1u1iB1 LYS 508 HB2 -0.04 -0.03 -0.05 -0.04 1.87 1.72 1u1iB1 LYS 508 HB3 -0.03 0.03 0.18 -0.04 1.79 1.93 1u1iB1 LYS 508 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 1u1iB1 LYS 508 HG3 -0.01 0.18 0.08 -0.04 1.46 1.67 1u1iB1 LYS 508 HD2 -0.02 -0.05 -0.61 -0.04 1.69 0.97 1u1iB1 LYS 508 HD3 -0.05 -0.00 -0.25 -0.04 1.68 1.34 1u1iB1 LYS 508 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1u1iB1 LYS 508 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 1u1iB1 GLU 509 H 0.03 -0.08 0.11 -0.55 8.60 8.11 1u1iB1 GLU 509 HA 0.03 0.16 0.40 -0.75 4.29 4.12 1u1iB1 GLU 509 HB2 0.10 0.04 0.04 -0.04 2.09 2.22 1u1iB1 GLU 509 HB3 0.02 0.30 0.21 -0.04 1.99 2.48 1u1iB1 GLU 509 HG2 0.08 -0.31 -0.24 -0.04 2.34 1.84 1u1iB1 GLU 509 HG3 0.15 0.02 -0.13 -0.04 2.34 2.35 1u1iB1 LEU 510 H 0.05 -0.02 0.14 -0.55 8.37 8.00 1u1iB1 LEU 510 HA 0.06 0.18 0.40 -0.75 4.35 4.23 1u1iB1 LEU 510 HB2 0.05 -0.09 0.07 -0.04 1.64 1.62 1u1iB1 LEU 510 HB3 0.04 0.23 0.08 -0.04 1.64 1.95 1u1iB1 LEU 510 HG 0.06 0.13 -0.28 -0.04 1.64 1.51 1u1iB1 LEU 510 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1u1iB1 LEU 510 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 1u1iB1 GLY 511 H 0.03 -0.12 -0.54 -0.55 8.43 7.26 1u1iB1 GLY 511 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 1u1iB1 GLY 511 HA3 0.02 0.06 0.25 -0.51 4.01 3.83 1u1iB1 ASP 512 H 0.02 0.12 0.07 -0.55 8.40 8.07 1u1iB1 ASP 512 HA 0.02 0.12 0.44 -0.75 4.63 4.46 1u1iB1 ASP 512 HB2 0.02 0.02 0.02 -0.04 2.71 2.73 1u1iB1 ASP 512 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 1u1iB1 ILE 513 H 0.03 0.66 -0.28 -0.55 8.25 8.11 1u1iB1 ILE 513 HA 0.03 0.02 0.53 -0.75 4.18 4.01 1u1iB1 ILE 513 HB 0.04 0.06 0.35 -0.04 1.89 2.30 1u1iB1 ILE 513 HG12 0.04 0.02 -0.03 -0.04 1.49 1.48 1u1iB1 ILE 513 HG13 0.03 -0.16 -0.05 -0.04 1.21 0.99 1u1iB1 ILE 513 HG23 0.04 -0.07 0.01 -0.04 0.93 0.86 1u1iB1 ILE 513 HD13 0.05 -0.10 0.07 -0.04 0.88 0.86 1u1iB1 LYS 514 H 0.02 0.27 0.10 -0.55 8.42 8.26 1u1iB1 LYS 514 HA 0.02 -0.07 0.42 -0.75 4.32 3.95 1u1iB1 LYS 514 HB2 0.02 0.13 -0.38 -0.04 1.87 1.59 1u1iB1 LYS 514 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 1u1iB1 LYS 514 HG2 0.02 0.38 0.33 -0.04 1.46 2.15 1u1iB1 LYS 514 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 1u1iB1 LYS 514 HD2 0.01 -0.43 -0.03 -0.04 1.69 1.20 1u1iB1 LYS 514 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1u1iB1 LYS 514 HE2 0.00 -0.12 -0.07 -0.04 2.99 2.76 1u1iB1 LYS 514 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1u1iB1 THR 515 H 0.03 0.15 0.09 -0.55 8.28 7.99 1u1iB1 THR 515 HA 0.02 0.22 0.56 -0.75 4.39 4.44 1u1iB1 THR 515 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 1u1iB1 THR 515 HG23 0.03 0.03 0.11 -0.04 1.22 1.35 1u1iB1 LEU 516 H 0.02 -0.15 -0.54 -0.55 8.37 7.15 1u1iB1 LEU 516 HA 0.01 0.32 0.73 -0.75 4.35 4.65 1u1iB1 LEU 516 HB2 0.02 -0.09 0.05 -0.04 1.64 1.58 1u1iB1 LEU 516 HB3 0.00 -0.69 0.29 -0.04 1.64 1.19 1u1iB1 LEU 516 HG 0.01 0.47 0.10 -0.04 1.64 2.18 1u1iB1 LEU 516 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 1u1iB1 LEU 516 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1u1iB1 GLU 517 H -0.00 0.18 0.11 -0.55 8.60 8.34 1u1iB1 GLU 517 HA -0.02 0.15 0.37 -0.75 4.29 4.04 1u1iB1 GLU 517 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1u1iB1 GLU 517 HB3 -0.02 -0.06 0.17 -0.04 1.99 2.03 1u1iB1 GLU 517 HG2 -0.01 0.08 -0.46 -0.04 2.34 1.91 1u1iB1 GLU 517 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.32 1u1iB1 GLY 518 H 0.00 -0.03 -0.56 -0.55 8.43 7.30 1u1iB1 GLY 518 HA2 -0.00 0.12 0.69 -0.51 4.01 4.30 1u1iB1 GLY 518 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1u1iB1 GLU 519 H -0.00 0.22 -0.49 -0.55 8.60 7.78 1u1iB1 GLU 519 HA 0.01 0.20 0.81 -0.75 4.29 4.55 1u1iB1 GLU 519 HB2 0.01 -0.01 -0.41 -0.04 2.09 1.63 1u1iB1 GLU 519 HB3 0.01 -0.00 -0.07 -0.04 1.99 1.88 1u1iB1 GLU 519 HG2 0.01 -0.04 0.11 -0.04 2.34 2.37 1u1iB1 GLU 519 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 1u1iB1 GLY 520 H -0.00 0.05 -0.09 -0.55 8.43 7.83 1u1iB1 GLY 520 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 1u1iB1 GLY 520 HA3 -0.00 0.13 0.60 -0.51 4.01 4.23 1u1iB1 LEU 521 H -0.01 0.20 0.12 -0.55 8.37 8.13 1u1iB1 LEU 521 HA -0.01 0.21 0.96 -0.75 4.35 4.75 1u1iB1 LEU 521 HB2 -0.01 -0.05 -0.13 -0.04 1.64 1.41 1u1iB1 LEU 521 HB3 -0.01 -0.01 -0.20 -0.04 1.64 1.38 1u1iB1 LEU 521 HG -0.00 0.18 -0.24 -0.04 1.64 1.54 1u1iB1 LEU 521 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.62 1u1iB1 LEU 521 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1u1iB1 SER 522 H -0.02 0.16 0.11 -0.55 8.46 8.17 1u1iB1 SER 522 HA -0.03 0.14 0.46 -0.75 4.49 4.31 1u1iB1 SER 522 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 1u1iB1 SER 522 HB3 -0.03 0.15 0.12 -0.04 3.93 4.14 1u1iB1 LEU 523 H -0.06 0.16 0.22 -0.55 8.37 8.15 1u1iB1 LEU 523 HA -0.07 0.09 0.54 -0.75 4.35 4.16 1u1iB1 LEU 523 HB2 -0.10 -0.10 0.26 -0.04 1.64 1.66 1u1iB1 LEU 523 HB3 -0.13 0.31 0.25 -0.04 1.64 2.03 1u1iB1 LEU 523 HG -0.15 -0.00 -0.00 -0.04 1.64 1.45 1u1iB1 LEU 523 HD13 -0.09 0.01 0.02 -0.04 0.93 0.83 1u1iB1 LEU 523 HD23 -0.19 -0.02 -0.18 -0.04 0.89 0.47 1u1iB1 ALA 524 H -0.07 0.26 0.13 -0.55 8.40 8.18 1u1iB1 ALA 524 HA -0.03 0.05 0.36 -0.75 4.34 3.97 1u1iB1 ALA 524 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1u1iB1 GLU 525 H -0.03 -0.08 -0.67 -0.55 8.60 7.27 1u1iB1 GLU 525 HA -0.00 0.13 0.36 -0.75 4.29 4.02 1u1iB1 GLU 525 HB2 -0.02 -0.23 0.11 -0.04 2.09 1.91 1u1iB1 GLU 525 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.93 1u1iB1 GLU 525 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 1u1iB1 GLU 525 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31 1u1iB1 MET 526 H -0.02 0.46 -0.24 -0.55 8.47 8.12 1u1iB1 MET 526 HA -0.01 0.11 0.50 -0.75 4.52 4.38 1u1iB1 MET 526 HB2 -0.04 0.03 0.07 -0.04 2.15 2.16 1u1iB1 MET 526 HB3 -0.04 -0.09 0.01 -0.04 2.03 1.87 1u1iB1 MET 526 HG2 -0.02 -0.07 -0.16 -0.04 2.63 2.33 1u1iB1 MET 526 HG3 -0.03 0.67 -0.04 -0.04 2.56 3.12 1u1iB1 MET 526 HE3 -0.06 -0.03 -0.02 -0.04 2.10 1.94 1u1iB1 VAL 527 H -0.00 0.48 -0.05 -0.55 8.24 8.11 1u1iB1 VAL 527 HA 0.04 0.04 0.38 -0.75 4.13 3.84 1u1iB1 VAL 527 HB 0.14 0.06 -0.06 -0.04 2.12 2.23 1u1iB1 VAL 527 HG13 0.10 0.02 -0.01 -0.04 0.97 1.03 1u1iB1 VAL 527 HG23 0.03 0.01 0.13 -0.04 0.95 1.08 1u1iB1 SER 528 H 0.03 0.36 -0.12 -0.55 8.46 8.19 1u1iB1 SER 528 HA 0.02 0.05 0.22 -0.75 4.49 4.03 1u1iB1 SER 528 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1u1iB1 SER 528 HB3 0.02 0.16 0.09 -0.04 3.93 4.15 1u1iB1 ARG 529 H 0.02 0.19 -0.73 -0.55 8.46 7.38 1u1iB1 ARG 529 HA 0.03 0.12 0.73 -0.75 4.34 4.46 1u1iB1 ARG 529 HB2 0.02 0.12 0.12 -0.04 1.90 2.12 1u1iB1 ARG 529 HB3 0.03 -0.00 0.01 -0.04 1.80 1.80 1u1iB1 ARG 529 HG2 0.04 -0.01 0.07 -0.04 1.67 1.73 1u1iB1 ARG 529 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1u1iB1 ARG 529 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1u1iB1 ARG 529 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.20 1u1iB1 ILE 530 H 0.03 0.60 0.19 -0.55 8.25 8.52 1u1iB1 ILE 530 HA 0.14 -0.03 0.46 -0.75 4.18 4.00 1u1iB1 ILE 530 HB 0.05 0.14 0.27 -0.04 1.89 2.31 1u1iB1 ILE 530 HG12 -0.09 -0.09 -0.01 -0.04 1.49 1.25 1u1iB1 ILE 530 HG13 -0.03 0.12 0.02 -0.04 1.21 1.27 1u1iB1 ILE 530 HG23 0.25 -0.01 -0.21 -0.04 0.93 0.92 1u1iB1 ILE 530 HD13 -0.17 -0.05 -0.18 -0.04 0.88 0.44 1u1iB1 GLU 531 H 0.04 0.84 -0.02 -0.55 8.60 8.91 1u1iB1 GLU 531 HA -0.03 0.09 0.46 -0.75 4.29 4.06 1u1iB1 GLU 531 HB2 0.01 -0.04 -0.18 -0.04 2.09 1.84 1u1iB1 GLU 531 HB3 -0.03 0.06 -0.14 -0.04 1.99 1.84 1u1iB1 GLU 531 HG2 -0.08 0.12 -0.02 -0.04 2.34 2.32 1u1iB1 GLU 531 HG3 -0.06 -0.04 0.01 -0.04 2.34 2.20 1u1iB1 GLU 532 H 0.01 0.26 -0.82 -0.55 8.60 7.50 1u1iB1 GLU 532 HA -0.04 0.11 0.62 -0.75 4.29 4.23 1u1iB1 GLU 532 HB2 -0.00 0.11 0.12 -0.04 2.09 2.28 1u1iB1 GLU 532 HB3 0.02 0.09 0.19 -0.04 1.99 2.24 1u1iB1 GLU 532 HG2 -0.01 -0.06 0.18 -0.04 2.34 2.41 1u1iB1 GLU 532 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1u1iB1 ASP 533 H -0.06 0.22 -0.26 -0.55 8.40 7.76 1u1iB1 ASP 533 HA -0.09 0.18 0.72 -0.75 4.63 4.69 1u1iB1 ASP 533 HB2 0.10 0.05 0.09 -0.04 2.71 2.91 1u1iB1 ASP 533 HB3 -0.11 -0.07 -0.04 -0.04 2.70 2.44 1u1iB1 ILE 534 H -0.43 0.23 -0.12 -0.55 8.25 7.38 1u1iB1 ILE 534 HA -1.25 0.08 0.48 -0.75 4.18 2.73 1u1iB1 ILE 534 HB -0.32 0.15 -0.09 -0.04 1.89 1.59 1u1iB1 ILE 534 HG12 -1.10 -0.11 -0.12 -0.04 1.49 0.12 1u1iB1 ILE 534 HG13 -0.89 -0.10 -0.03 -0.04 1.21 0.15 1u1iB1 ILE 534 HG23 -0.35 -0.00 -0.14 -0.04 0.93 0.40 1u1iB1 ILE 534 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.70 1u1iB1 LYS 535 H -0.17 0.18 -0.27 -0.55 8.42 7.61 1u1iB1 LYS 535 HA -0.06 0.17 0.48 -0.75 4.32 4.14 1u1iB1 LYS 535 HB2 -0.06 0.07 0.08 -0.04 1.87 1.93 1u1iB1 LYS 535 HB3 -0.07 0.12 0.16 -0.04 1.79 1.96 1u1iB1 LYS 535 HG2 -0.03 0.02 -0.36 -0.04 1.46 1.05 1u1iB1 LYS 535 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.25 1u1iB1 LYS 535 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1u1iB1 LYS 535 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1u1iB1 LYS 535 HE2 -0.04 0.09 0.13 -0.04 2.99 3.13 1u1iB1 LYS 535 HE3 -0.02 0.03 0.06 -0.04 2.99 3.01 1u1iB1 SER 536 H -0.07 0.15 -0.35 -0.55 8.46 7.65 1u1iB1 SER 536 HA -0.00 0.05 0.29 -0.75 4.49 4.07 1u1iB1 SER 536 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 1u1iB1 SER 536 HB3 0.03 -0.04 0.04 -0.04 3.93 3.91 1u1iB1 PHE 537 H 0.05 0.04 -0.81 -0.55 8.34 7.06 1u1iB1 PHE 537 HA 0.01 0.10 0.68 -0.75 4.62 4.66 1u1iB1 PHE 537 HB2 0.12 -0.05 -0.03 -0.04 3.15 3.15 1u1iB1 PHE 537 HB3 -0.16 0.09 0.04 -0.04 3.06 2.98 1u1iB1 PHE 537 HD2 0.09 0.12 -0.17 -0.04 7.28 7.28 1u1iB1 PHE 537 HE2 0.20 -0.03 -0.46 -0.04 7.38 7.05 1u1iB1 PHE 537 HZ 0.17 0.08 -0.47 -0.04 7.32 7.06 1u1iB1 ALA 538 H 0.03 0.21 -0.18 -0.55 8.40 7.92 1u1iB1 ALA 538 HA -0.15 -0.14 0.31 -0.75 4.34 3.61 1u1iB1 ALA 538 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1u1iB1 ASP 539 H -0.10 -0.07 0.12 -0.55 8.40 7.80 1u1iB1 ASP 539 HA -0.06 0.26 0.78 -0.75 4.63 4.85 1u1iB1 ASP 539 HB2 -0.06 -0.03 0.25 -0.04 2.71 2.83 1u1iB1 ASP 539 HB3 -0.10 0.15 0.05 -0.04 2.70 2.76 1u1iB1 ASP 540 H -0.04 0.06 0.25 -0.55 8.40 8.12 1u1iB1 ASP 540 HA -0.01 0.31 0.81 -0.75 4.63 4.98 1u1iB1 ASP 540 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1u1iB1 ASP 540 HB3 -0.01 0.09 0.19 -0.04 2.70 2.92 1u1iB1 GLU 541 H -0.05 -0.15 0.22 -0.55 8.60 8.07 1u1iB1 GLU 541 HA -0.01 0.34 0.93 -0.75 4.29 4.80 1u1iB1 GLU 541 HB2 -0.07 -0.12 0.11 -0.04 2.09 1.96 1u1iB1 GLU 541 HB3 -0.05 0.13 0.22 -0.04 1.99 2.25 1u1iB1 GLU 541 HG2 -0.03 -0.02 -0.37 -0.04 2.34 1.89 1u1iB1 GLU 541 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.20 1u1iB1 THR 542 H -0.02 -0.04 -0.03 -0.55 8.28 7.64 1u1iB1 THR 542 HA 0.00 0.29 0.66 -0.75 4.39 4.58 1u1iB1 THR 542 HB 0.01 0.12 -0.00 -0.04 4.32 4.42 1u1iB1 THR 542 HG23 0.19 -0.00 -0.23 -0.04 1.22 1.13 1u1iB1 VAL 543 H 0.14 0.51 0.31 -0.55 8.24 8.64 1u1iB1 VAL 543 HA 0.12 0.26 0.79 -0.75 4.13 4.55 1u1iB1 VAL 543 HB 0.11 -0.05 0.02 -0.04 2.12 2.16 1u1iB1 VAL 543 HG13 0.10 -0.03 -0.30 -0.04 0.97 0.71 1u1iB1 VAL 543 HG23 0.08 0.05 -0.29 -0.04 0.95 0.75 1u1iB1 VAL 544 H 0.17 1.02 0.30 -0.55 8.24 9.18 1u1iB1 VAL 544 HA 0.26 0.18 1.14 -0.75 4.13 4.95 1u1iB1 VAL 544 HB 0.35 -0.10 0.07 -0.04 2.12 2.39 1u1iB1 VAL 544 HG13 0.38 -0.04 -0.08 -0.04 0.97 1.19 1u1iB1 VAL 544 HG23 0.15 0.06 -0.16 -0.04 0.95 0.96 1u1iB1 ILE 545 H 0.12 0.59 0.33 -0.55 8.25 8.74 1u1iB1 ILE 545 HA -0.13 0.14 1.12 -0.75 4.18 4.56 1u1iB1 ILE 545 HB 0.02 0.02 -0.01 -0.04 1.89 1.88 1u1iB1 ILE 545 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.28 1u1iB1 ILE 545 HG13 0.04 0.04 -0.52 -0.04 1.21 0.74 1u1iB1 ILE 545 HG23 -0.03 -0.05 -0.26 -0.04 0.93 0.54 1u1iB1 ILE 545 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 1u1iB1 ASN 546 H -0.13 0.91 0.45 -0.55 8.53 9.21 1u1iB1 ASN 546 HA 0.04 0.08 1.13 -0.75 4.76 5.26 1u1iB1 ASN 546 HB2 0.13 0.11 0.11 -0.04 2.88 3.20 1u1iB1 ASN 546 HB3 0.10 -0.19 0.32 -0.04 2.79 2.98 1u1iB1 ASN 546 HD21 0.40 -0.03 0.01 -0.04 7.03 7.36 1u1iB1 ASN 546 HD22 0.43 0.08 -0.04 -0.04 7.74 8.18 1u1iB1 VAL 547 H -0.02 0.47 0.12 -0.55 8.24 8.27 1u1iB1 VAL 547 HA 0.09 0.13 0.71 -0.75 4.13 4.31 1u1iB1 VAL 547 HB -0.12 0.07 -0.18 -0.04 2.12 1.85 1u1iB1 VAL 547 HG13 -0.11 0.02 -0.04 -0.04 0.97 0.80 1u1iB1 VAL 547 HG23 -0.10 -0.03 0.01 -0.04 0.95 0.79 1u1iB1 ALA 548 H 0.07 0.03 -0.09 -0.55 8.40 7.87 1u1iB1 ALA 548 HA 0.02 0.07 0.76 -0.75 4.34 4.44 1u1iB1 ALA 548 HB3 0.08 -0.02 -0.05 -0.04 1.41 1.38 1u1iB1 SER 549 H 0.06 0.02 0.12 -0.55 8.46 8.12 1u1iB1 SER 549 HA 0.08 0.00 0.41 -0.75 4.49 4.23 1u1iB1 SER 549 HB2 0.07 -0.07 0.13 -0.04 3.95 4.04 1u1iB1 SER 549 HB3 0.07 0.19 0.03 -0.04 3.93 4.19 1u1iB1 THR 550 H 0.07 0.04 0.15 -0.55 8.28 7.99 1u1iB1 THR 550 HA 0.07 -0.00 0.39 -0.75 4.39 4.10 1u1iB1 THR 550 HB 0.05 0.00 -0.01 -0.04 4.32 4.32 1u1iB1 THR 550 HG23 0.04 0.04 -0.02 -0.04 1.22 1.24 1u1iB1 GLU 551 H 0.05 0.14 0.15 -0.55 8.60 8.39 1u1iB1 GLU 551 HA 0.04 0.19 0.91 -0.75 4.29 4.68 1u1iB1 GLU 551 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 1u1iB1 GLU 551 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1u1iB1 GLU 551 HG2 0.06 0.14 -0.47 -0.04 2.34 2.03 1u1iB1 GLU 551 HG3 0.07 -0.13 -0.01 -0.04 2.34 2.23 1u1iB1 PRO 552 HA 0.02 0.33 0.59 -0.51 4.44 4.87 1u1iB1 PRO 552 HB2 0.02 0.12 -0.04 -0.04 2.28 2.34 1u1iB1 PRO 552 HB3 0.02 -0.27 -0.54 -0.04 2.02 1.18 1u1iB1 PRO 552 HG2 0.02 0.11 -0.26 -0.04 2.03 1.86 1u1iB1 PRO 552 HG3 0.02 -0.07 -0.32 -0.04 2.03 1.61 1u1iB1 PRO 552 HD2 0.03 0.02 0.09 -0.04 3.68 3.78 1u1iB1 PRO 552 HD3 0.02 0.21 0.10 -0.04 3.65 3.94 1u1iB1 LEU 553 H 0.02 0.09 0.17 -0.55 8.37 8.11 1u1iB1 LEU 553 HA 0.03 0.13 0.54 -0.75 4.35 4.30 1u1iB1 LEU 553 HB2 0.03 -0.08 0.12 -0.04 1.64 1.67 1u1iB1 LEU 553 HB3 0.04 0.12 0.07 -0.04 1.64 1.82 1u1iB1 LEU 553 HG 0.02 0.06 0.05 -0.04 1.64 1.73 1u1iB1 LEU 553 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1u1iB1 LEU 553 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1u1iB1 PRO 554 HA 0.07 0.14 0.69 -0.51 4.44 4.83 1u1iB1 PRO 554 HB2 0.12 0.05 -0.06 -0.04 2.28 2.35 1u1iB1 PRO 554 HB3 0.05 -0.00 0.05 -0.04 2.02 2.08 1u1iB1 PRO 554 HG2 0.14 -0.01 0.01 -0.04 2.03 2.13 1u1iB1 PRO 554 HG3 0.05 -0.00 0.08 -0.04 2.03 2.12 1u1iB1 PRO 554 HD2 0.07 0.08 0.24 -0.04 3.68 4.03 1u1iB1 PRO 554 HD3 0.05 0.18 0.26 -0.04 3.65 4.10 1u1iB1 ASN 555 H 0.12 0.20 0.09 -0.55 8.53 8.39 1u1iB1 ASN 555 HA 0.14 0.12 0.76 -0.75 4.76 5.02 1u1iB1 ASN 555 HB2 -0.02 0.11 0.27 -0.04 2.88 3.20 1u1iB1 ASN 555 HB3 0.04 0.02 0.09 -0.04 2.79 2.90 1u1iB1 ASN 555 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 1u1iB1 ASN 555 HD22 0.06 0.04 -0.01 -0.04 7.74 7.79 1u1iB1 TYR 556 H 0.33 0.29 0.07 -0.55 8.29 8.43 1u1iB1 TYR 556 HA 0.72 -0.00 0.37 -0.75 4.56 4.89 1u1iB1 TYR 556 HB2 0.18 0.06 0.06 -0.04 3.06 3.33 1u1iB1 TYR 556 HB3 0.12 0.02 0.04 -0.04 2.98 3.12 1u1iB1 TYR 556 HD2 0.12 -0.02 -0.20 -0.04 7.15 7.00 1u1iB1 TYR 556 HE2 0.06 -0.02 -0.15 -0.04 6.85 6.71 1u1iB1 SER 557 H -0.86 0.16 0.23 -0.55 8.46 7.44 1u1iB1 SER 557 HA -0.13 0.26 0.71 -0.75 4.49 4.58 1u1iB1 SER 557 HB2 -0.61 0.26 -0.06 -0.04 3.95 3.49 1u1iB1 SER 557 HB3 -0.73 -0.37 0.11 -0.04 3.93 2.89 1u1iB1 GLU 558 H -0.14 0.28 0.14 -0.55 8.60 8.34 1u1iB1 GLU 558 HA -0.03 0.18 0.73 -0.75 4.29 4.41 1u1iB1 GLU 558 HB2 0.09 0.06 0.07 -0.04 2.09 2.27 1u1iB1 GLU 558 HB3 -0.04 0.03 0.06 -0.04 1.99 2.00 1u1iB1 GLU 558 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1u1iB1 GLU 558 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1u1iB1 GLU 559 H -0.38 -0.03 -0.14 -0.55 8.60 7.50 1u1iB1 GLU 559 HA -0.19 0.26 0.74 -0.75 4.29 4.34 1u1iB1 GLU 559 HB2 -0.45 0.08 0.02 -0.04 2.09 1.70 1u1iB1 GLU 559 HB3 -0.31 0.05 -0.00 -0.04 1.99 1.68 1u1iB1 GLU 559 HG2 -0.56 -0.06 0.05 -0.04 2.34 1.73 1u1iB1 GLU 559 HG3 -1.24 -0.05 -0.04 -0.04 2.34 0.97 1u1iB1 TYR 560 H -0.49 -0.08 -0.13 -0.55 8.29 7.04 1u1iB1 TYR 560 HA -0.17 0.49 0.51 -0.75 4.56 4.63 1u1iB1 TYR 560 HB2 -0.86 -0.05 0.01 -0.04 3.06 2.12 1u1iB1 TYR 560 HB3 -0.34 0.03 0.01 -0.04 2.98 2.65 1u1iB1 TYR 560 HD2 -1.05 0.34 -0.02 -0.04 7.15 6.37 1u1iB1 TYR 560 HE2 -0.23 0.02 -0.07 -0.04 6.85 6.54 1u1iB1 HIS 561 H -0.31 0.15 -0.08 -0.55 8.41 7.62 1u1iB1 HIS 561 HA 0.07 0.21 0.87 -0.75 4.63 5.02 1u1iB1 HIS 561 HB2 -1.22 0.18 0.17 -0.04 3.26 2.36 1u1iB1 HIS 561 HB3 -0.13 -0.00 0.14 -0.04 3.20 3.16 1u1iB1 HIS 561 HD2 0.20 0.23 -0.44 -0.04 6.97 6.91 1u1iB1 HIS 561 HE1 0.23 0.20 -0.19 -0.04 7.75 7.94 1u1iB1 GLY 562 H -0.09 -0.00 -0.37 -0.55 8.43 7.42 1u1iB1 GLY 562 HA2 0.12 0.13 0.64 -0.51 4.01 4.39 1u1iB1 GLY 562 HA3 0.04 0.16 0.29 -0.51 4.01 3.99 1u1iB1 SER 563 H 0.06 0.16 -0.53 -0.55 8.46 7.61 1u1iB1 SER 563 HA 0.03 0.18 0.28 -0.75 4.49 4.23 1u1iB1 SER 563 HB2 0.03 0.03 0.14 -0.04 3.95 4.10 1u1iB1 SER 563 HB3 0.02 0.37 -0.24 -0.04 3.93 4.03 1u1iB1 LEU 564 H 0.04 0.29 0.16 -0.55 8.37 8.31 1u1iB1 LEU 564 HA 0.09 0.08 0.51 -0.75 4.35 4.28 1u1iB1 LEU 564 HB2 0.01 0.40 0.21 -0.04 1.64 2.22 1u1iB1 LEU 564 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 1u1iB1 LEU 564 HG 0.12 -0.07 -0.17 -0.04 1.64 1.48 1u1iB1 LEU 564 HD13 0.20 -0.01 0.05 -0.04 0.93 1.13 1u1iB1 LEU 564 HD23 0.07 0.03 -0.01 -0.04 0.89 0.93 1u1iB1 GLU 565 H 0.06 0.08 -0.08 -0.55 8.60 8.11 1u1iB1 GLU 565 HA 0.06 0.17 0.61 -0.75 4.29 4.37 1u1iB1 GLU 565 HB2 0.04 0.07 0.07 -0.04 2.09 2.23 1u1iB1 GLU 565 HB3 0.03 -0.05 0.08 -0.04 1.99 2.01 1u1iB1 GLU 565 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.19 1u1iB1 GLU 565 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 1u1iB1 GLY 566 H 0.05 0.00 -0.22 -0.55 8.43 7.72 1u1iB1 GLY 566 HA2 0.05 0.03 0.41 -0.51 4.01 3.99 1u1iB1 GLY 566 HA3 0.03 0.21 0.29 -0.51 4.01 4.04 1u1iB1 PHE 567 H 0.19 0.36 -0.42 -0.55 8.34 7.93 1u1iB1 PHE 567 HA 0.00 0.12 0.65 -0.75 4.62 4.65 1u1iB1 PHE 567 HB2 -0.00 0.01 0.05 -0.04 3.15 3.17 1u1iB1 PHE 567 HB3 -0.04 -0.08 0.22 -0.04 3.06 3.11 1u1iB1 PHE 567 HD2 -0.10 0.18 -0.03 -0.04 7.28 7.29 1u1iB1 PHE 567 HE2 -0.55 -0.02 -0.11 -0.04 7.38 6.67 1u1iB1 PHE 567 HZ -0.21 -0.04 -0.20 -0.04 7.32 6.82 1u1iB1 GLU 568 H 0.19 0.81 -0.00 -0.55 8.60 9.05 1u1iB1 GLU 568 HA -0.11 -0.03 0.35 -0.75 4.29 3.74 1u1iB1 GLU 568 HB2 0.08 0.24 0.36 -0.04 2.09 2.73 1u1iB1 GLU 568 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1u1iB1 GLU 568 HG2 0.13 -0.05 0.05 -0.04 2.34 2.43 1u1iB1 GLU 568 HG3 0.21 -0.04 0.09 -0.04 2.34 2.56 1u1iB1 ARG 569 H -0.01 0.58 -0.41 -0.55 8.46 8.06 1u1iB1 ARG 569 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1u1iB1 ARG 569 HB2 0.00 -0.04 0.04 -0.04 1.90 1.87 1u1iB1 ARG 569 HB3 0.02 0.25 0.10 -0.04 1.80 2.13 1u1iB1 ARG 569 HG2 0.02 0.03 -0.59 -0.04 1.67 1.09 1u1iB1 ARG 569 HG3 0.08 -0.06 -0.13 -0.04 1.67 1.51 1u1iB1 ARG 569 HD2 0.09 -0.05 0.11 -0.04 3.22 3.33 1u1iB1 ARG 569 HD3 0.40 0.16 0.04 -0.04 3.22 3.77 1u1iB1 MET 570 H -0.26 0.55 -0.37 -0.55 8.47 7.84 1u1iB1 MET 570 HA -0.62 -0.02 0.39 -0.75 4.52 3.52 1u1iB1 MET 570 HB2 -1.50 -0.03 0.14 -0.04 2.15 0.72 1u1iB1 MET 570 HB3 -0.63 0.38 0.24 -0.04 2.03 1.98 1u1iB1 MET 570 HG2 -0.50 -0.09 -0.18 -0.04 2.63 1.82 1u1iB1 MET 570 HG3 -0.78 -0.06 0.08 -0.04 2.56 1.77 1u1iB1 MET 570 HE3 -0.53 -0.02 -0.18 -0.04 2.10 1.33 1u1iB1 ILE 571 H -0.32 0.51 -0.50 -0.55 8.25 7.38 1u1iB1 ILE 571 HA -0.29 0.02 0.49 -0.75 4.18 3.65 1u1iB1 ILE 571 HB -0.19 0.24 0.11 -0.04 1.89 2.01 1u1iB1 ILE 571 HG12 -0.71 -0.06 -0.17 -0.04 1.49 0.50 1u1iB1 ILE 571 HG13 -0.49 0.08 -0.04 -0.04 1.21 0.71 1u1iB1 ILE 571 HG23 -0.13 -0.03 -0.18 -0.04 0.93 0.55 1u1iB1 ILE 571 HD13 -0.53 -0.01 -0.11 -0.04 0.88 0.19 1u1iB1 ASP 572 H -0.13 0.45 -0.02 -0.55 8.40 8.15 1u1iB1 ASP 572 HA -0.07 0.01 0.81 -0.75 4.63 4.63 1u1iB1 ASP 572 HB2 -0.05 0.11 0.12 -0.04 2.71 2.84 1u1iB1 ASP 572 HB3 -0.04 0.04 0.22 -0.04 2.70 2.87 1u1iB1 GLU 573 H -0.14 0.03 -0.63 -0.55 8.60 7.31 1u1iB1 GLU 573 HA -0.06 0.18 0.70 -0.75 4.29 4.36 1u1iB1 GLU 573 HB2 -0.08 0.18 0.00 -0.04 2.09 2.15 1u1iB1 GLU 573 HB3 -0.17 -0.06 0.05 -0.04 1.99 1.76 1u1iB1 GLU 573 HG2 -0.04 -0.04 0.15 -0.04 2.34 2.37 1u1iB1 GLU 573 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1u1iB1 ASP 574 H -0.11 0.09 -0.20 -0.55 8.40 7.63 1u1iB1 ASP 574 HA -0.09 -0.09 0.37 -0.75 4.63 4.06 1u1iB1 ASP 574 HB2 -0.05 0.13 -0.50 -0.04 2.71 2.25 1u1iB1 ASP 574 HB3 -0.05 0.01 0.24 -0.04 2.70 2.86 1u1iB1 ARG 575 H -0.19 0.32 -0.34 -0.55 8.46 7.69 1u1iB1 ARG 575 HA -0.04 0.12 0.61 -0.75 4.34 4.27 1u1iB1 ARG 575 HB2 -0.44 0.07 0.23 -0.04 1.90 1.72 1u1iB1 ARG 575 HB3 0.08 -0.07 0.14 -0.04 1.80 1.91 1u1iB1 ARG 575 HG2 -0.16 0.13 -0.09 -0.04 1.67 1.50 1u1iB1 ARG 575 HG3 -0.53 -0.01 0.01 -0.04 1.67 1.10 1u1iB1 ARG 575 HD2 0.15 -0.07 0.02 -0.04 3.22 3.28 1u1iB1 ARG 575 HD3 0.05 0.09 -0.02 -0.04 3.22 3.30 1u1iB1 LYS 576 H -0.07 0.78 0.06 -0.55 8.42 8.64 1u1iB1 LYS 576 HA -0.08 0.02 0.36 -0.75 4.32 3.87 1u1iB1 LYS 576 HB2 -0.05 0.07 0.15 -0.04 1.87 1.99 1u1iB1 LYS 576 HB3 -0.05 0.00 0.03 -0.04 1.79 1.73 1u1iB1 LYS 576 HG2 -0.07 -0.07 0.05 -0.04 1.46 1.33 1u1iB1 LYS 576 HG3 -0.06 0.07 0.10 -0.04 1.46 1.54 1u1iB1 LYS 576 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 1u1iB1 LYS 576 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.59 1u1iB1 LYS 576 HE2 -0.04 -0.12 0.07 -0.04 2.99 2.86 1u1iB1 LYS 576 HE3 -0.03 0.03 0.03 -0.04 2.99 2.98 1u1iB1 GLU 577 H -0.08 0.09 -0.35 -0.55 8.60 7.71 1u1iB1 GLU 577 HA -0.14 0.07 0.36 -0.75 4.29 3.82 1u1iB1 GLU 577 HB2 -0.48 0.03 -0.07 -0.04 2.09 1.54 1u1iB1 GLU 577 HB3 -0.28 0.03 0.10 -0.04 1.99 1.80 1u1iB1 GLU 577 HG2 -0.10 0.04 0.03 -0.04 2.34 2.28 1u1iB1 GLU 577 HG3 -0.09 -0.05 0.04 -0.04 2.34 2.20 1u1iB1 TYR 578 H 0.01 0.29 -0.51 -0.55 8.29 7.54 1u1iB1 TYR 578 HA 0.10 0.22 0.90 -0.75 4.56 5.03 1u1iB1 TYR 578 HB2 -0.16 0.11 0.05 -0.04 3.06 3.03 1u1iB1 TYR 578 HB3 0.07 -0.09 -0.03 -0.04 2.98 2.88 1u1iB1 TYR 578 HD2 -0.09 0.13 -0.00 -0.04 7.15 7.14 1u1iB1 TYR 578 HE2 0.05 0.04 -0.11 -0.04 6.85 6.80 1u1iB1 ALA 579 H 0.01 0.12 0.01 -0.55 8.40 7.99 1u1iB1 ALA 579 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 1u1iB1 ALA 579 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1u1iB1 SER 580 H 0.03 0.06 0.23 -0.55 8.46 8.25 1u1iB1 SER 580 HA 0.00 0.41 0.68 -0.75 4.49 4.83 1u1iB1 SER 580 HB2 0.01 0.17 0.16 -0.04 3.95 4.24 1u1iB1 SER 580 HB3 0.01 -0.40 0.11 -0.04 3.93 3.61 1u1iB1 ALA 581 H -0.00 0.34 0.11 -0.55 8.40 8.31 1u1iB1 ALA 581 HA -0.15 0.10 0.36 -0.75 4.34 3.90 1u1iB1 ALA 581 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.35 1u1iB1 SER 582 H 0.03 0.12 -0.15 -0.55 8.46 7.92 1u1iB1 SER 582 HA 0.23 0.13 0.45 -0.75 4.49 4.55 1u1iB1 SER 582 HB2 0.13 -0.01 -0.06 -0.04 3.95 3.97 1u1iB1 SER 582 HB3 0.15 0.09 -0.01 -0.04 3.93 4.11 1u1iB1 MET 583 H 0.01 0.11 -0.17 -0.55 8.47 7.87 1u1iB1 MET 583 HA -0.05 0.04 0.20 -0.75 4.52 3.96 1u1iB1 MET 583 HB2 0.13 0.10 -0.04 -0.04 2.15 2.30 1u1iB1 MET 583 HB3 0.06 0.06 0.01 -0.04 2.03 2.11 1u1iB1 MET 583 HG2 -0.05 0.17 0.05 -0.04 2.63 2.76 1u1iB1 MET 583 HG3 -0.00 -0.21 0.11 -0.04 2.56 2.41 1u1iB1 MET 583 HE3 -0.48 0.01 0.00 -0.04 2.10 1.59 1u1iB1 LEU 584 H -0.07 0.25 -0.73 -0.55 8.37 7.28 1u1iB1 LEU 584 HA 0.10 0.09 0.30 -0.75 4.35 4.08 1u1iB1 LEU 584 HB2 -0.33 0.09 -0.05 -0.04 1.64 1.30 1u1iB1 LEU 584 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 1u1iB1 LEU 584 HG -0.08 0.40 -0.05 -0.04 1.64 1.88 1u1iB1 LEU 584 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.61 1u1iB1 LEU 584 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1u1iB1 TYR 585 H -0.02 0.29 -0.35 -0.55 8.29 7.65 1u1iB1 TYR 585 HA 0.11 0.15 0.58 -0.75 4.56 4.65 1u1iB1 TYR 585 HB2 0.12 0.03 0.18 -0.04 3.06 3.35 1u1iB1 TYR 585 HB3 0.22 0.01 -0.06 -0.04 2.98 3.10 1u1iB1 TYR 585 HD2 0.15 0.00 -0.03 -0.04 7.15 7.23 1u1iB1 TYR 585 HE2 -0.09 -0.00 -0.04 -0.04 6.85 6.68 1u1iB1 ALA 586 H -0.06 0.48 0.04 -0.55 8.40 8.31 1u1iB1 ALA 586 HA -0.81 0.10 0.33 -0.75 4.34 3.20 1u1iB1 ALA 586 HB3 -0.84 -0.00 -0.06 -0.04 1.41 0.47 1u1iB1 TYR 587 H 0.02 0.41 -0.32 -0.55 8.29 7.85 1u1iB1 TYR 587 HA -0.13 0.02 0.37 -0.75 4.56 4.06 1u1iB1 TYR 587 HB2 -0.07 -0.08 0.02 -0.04 3.06 2.89 1u1iB1 TYR 587 HB3 0.03 0.12 0.01 -0.04 2.98 3.10 1u1iB1 TYR 587 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 1u1iB1 TYR 587 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1u1iB1 ALA 588 H 0.07 0.14 -0.64 -0.55 8.40 7.43 1u1iB1 ALA 588 HA -0.21 0.05 0.39 -0.75 4.34 3.81 1u1iB1 ALA 588 HB3 0.09 0.03 0.01 -0.04 1.41 1.49 1u1iB1 ALA 589 H -0.01 0.44 -0.17 -0.55 8.40 8.11 1u1iB1 ALA 589 HA 0.01 0.06 0.36 -0.75 4.34 4.02 1u1iB1 ALA 589 HB3 0.12 0.00 -0.06 -0.04 1.41 1.43 1u1iB1 LEU 590 H -0.09 0.54 -0.01 -0.55 8.37 8.26 1u1iB1 LEU 590 HA -0.00 0.28 0.33 -0.75 4.35 4.21 1u1iB1 LEU 590 HB2 -0.12 -0.07 0.03 -0.04 1.64 1.44 1u1iB1 LEU 590 HB3 -0.05 -0.03 -0.09 -0.04 1.64 1.42 1u1iB1 LEU 590 HG -0.15 0.27 0.10 -0.04 1.64 1.81 1u1iB1 LEU 590 HD13 -0.24 -0.08 -0.12 -0.04 0.93 0.45 1u1iB1 LEU 590 HD23 0.09 0.06 -0.05 -0.04 0.89 0.95 1u1iB1 LYS 591 H -0.23 0.38 -0.37 -0.55 8.42 7.65 1u1iB1 LYS 591 HA -0.12 0.05 0.46 -0.75 4.32 3.97 1u1iB1 LYS 591 HB2 -0.56 -0.03 0.12 -0.04 1.87 1.36 1u1iB1 LYS 591 HB3 -0.42 0.05 0.04 -0.04 1.79 1.42 1u1iB1 LYS 591 HG2 -0.18 -0.03 0.03 -0.04 1.46 1.24 1u1iB1 LYS 591 HG3 -0.12 0.04 0.18 -0.04 1.46 1.52 1u1iB1 LYS 591 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.53 1u1iB1 LYS 591 HD3 -0.22 -0.07 -0.01 -0.04 1.68 1.34 1u1iB1 LYS 591 HE2 0.06 -0.05 0.00 -0.04 2.99 2.95 1u1iB1 LYS 591 HE3 -0.01 0.07 0.03 -0.04 2.99 3.03 1u1iB1 LEU 592 H -0.08 0.44 -0.76 -0.55 8.37 7.42 1u1iB1 LEU 592 HA -0.05 0.14 0.93 -0.75 4.35 4.61 1u1iB1 LEU 592 HB2 -0.04 0.10 0.03 -0.04 1.64 1.69 1u1iB1 LEU 592 HB3 -0.04 -0.05 0.13 -0.04 1.64 1.64 1u1iB1 LEU 592 HG -0.10 0.09 -0.17 -0.04 1.64 1.42 1u1iB1 LEU 592 HD13 -0.08 -0.08 -0.03 -0.04 0.93 0.69 1u1iB1 LEU 592 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1u1iB1 GLY 593 H -0.03 0.30 -0.15 -0.55 8.43 8.01 1u1iB1 GLY 593 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 1u1iB1 GLY 593 HA3 -0.00 0.00 0.43 -0.51 4.01 3.94 1u1iB1 LEU 594 H 0.01 0.15 -0.15 -0.55 8.37 7.84 1u1iB1 LEU 594 HA 0.05 0.28 0.81 -0.75 4.35 4.73 1u1iB1 LEU 594 HB2 0.03 0.16 -0.07 -0.04 1.64 1.71 1u1iB1 LEU 594 HB3 0.07 -0.09 -0.14 -0.04 1.64 1.45 1u1iB1 LEU 594 HG 0.01 0.30 -0.46 -0.04 1.64 1.45 1u1iB1 LEU 594 HD13 -0.00 -0.06 -0.15 -0.04 0.93 0.68 1u1iB1 LEU 594 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1u1iB1 PRO 595 HA 0.15 0.25 0.61 -0.51 4.44 4.94 1u1iB1 PRO 595 HB2 0.12 -0.13 -0.07 -0.04 2.28 2.15 1u1iB1 PRO 595 HB3 0.12 0.17 0.07 -0.04 2.02 2.33 1u1iB1 PRO 595 HG2 0.09 0.06 -0.01 -0.04 2.03 2.13 1u1iB1 PRO 595 HG3 0.08 0.10 0.05 -0.04 2.03 2.22 1u1iB1 PRO 595 HD2 0.09 0.14 0.34 -0.04 3.68 4.20 1u1iB1 PRO 595 HD3 0.06 0.27 0.24 -0.04 3.65 4.18 1u1iB1 TYR 596 H 0.25 0.34 0.33 -0.55 8.29 8.66 1u1iB1 TYR 596 HA 0.10 0.56 1.01 -0.75 4.56 5.48 1u1iB1 TYR 596 HB2 0.07 0.04 -0.09 -0.04 3.06 3.04 1u1iB1 TYR 596 HB3 0.06 0.00 0.05 -0.04 2.98 3.06 1u1iB1 TYR 596 HD2 0.07 0.07 -0.18 -0.04 7.15 7.07 1u1iB1 TYR 596 HE2 0.08 -0.08 -0.14 -0.04 6.85 6.66 1u1iB1 ALA 597 H -0.64 0.40 0.42 -0.55 8.40 8.02 1u1iB1 ALA 597 HA -0.23 0.26 0.88 -0.75 4.34 4.50 1u1iB1 ALA 597 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1u1iB1 ASN 598 H -0.20 0.55 0.27 -0.55 8.53 8.61 1u1iB1 ASN 598 HA -0.07 0.06 1.10 -0.75 4.76 5.10 1u1iB1 ASN 598 HB2 0.16 -0.05 -0.02 -0.04 2.88 2.92 1u1iB1 ASN 598 HB3 -0.01 0.02 0.20 -0.04 2.79 2.96 1u1iB1 ASN 598 HD21 0.10 0.46 -0.34 -0.04 7.03 7.20 1u1iB1 ASN 598 HD22 0.12 0.07 -0.11 -0.04 7.74 7.78 1u1iB1 PHE 599 H 0.20 0.59 0.33 -0.55 8.34 8.91 1u1iB1 PHE 599 HA 0.22 0.09 0.57 -0.75 4.62 4.75 1u1iB1 PHE 599 HB2 0.05 0.05 0.06 -0.04 3.15 3.27 1u1iB1 PHE 599 HB3 0.04 0.02 0.14 -0.04 3.06 3.22 1u1iB1 PHE 599 HD2 0.06 0.00 -0.04 -0.04 7.28 7.26 1u1iB1 PHE 599 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.26 1u1iB1 PHE 599 HZ -0.01 0.02 -0.05 -0.04 7.32 7.25 1u1iB1 THR 600 H 0.12 0.05 -0.18 -0.55 8.28 7.72 1u1iB1 THR 600 HA 0.09 0.25 0.86 -0.75 4.39 4.84 1u1iB1 THR 600 HB 0.11 0.13 -0.01 -0.04 4.32 4.51 1u1iB1 THR 600 HG23 0.14 0.01 -0.08 -0.04 1.22 1.24 1u1iB1 PRO 601 HA 0.01 0.22 0.52 -0.51 4.44 4.68 1u1iB1 PRO 601 HB2 0.02 -0.01 -0.24 -0.04 2.28 2.01 1u1iB1 PRO 601 HB3 0.00 0.24 -0.12 -0.04 2.02 2.11 1u1iB1 PRO 601 HG2 0.03 -0.03 -0.02 -0.04 2.03 1.97 1u1iB1 PRO 601 HG3 0.01 0.08 -0.00 -0.04 2.03 2.08 1u1iB1 PRO 601 HD2 0.05 -0.00 0.16 -0.04 3.68 3.86 1u1iB1 PRO 601 HD3 0.06 0.13 0.21 -0.04 3.65 4.00 1u1iB1 SER 602 H 0.06 -0.16 -0.48 -0.55 8.46 7.34 1u1iB1 SER 602 HA 0.05 0.25 0.47 -0.75 4.49 4.50 1u1iB1 SER 602 HB2 0.08 -0.05 0.05 -0.04 3.95 3.98 1u1iB1 SER 602 HB3 0.10 -0.09 -0.11 -0.04 3.93 3.78 1u1iB1 PRO 603 HA 0.02 0.17 0.28 -0.51 4.44 4.41 1u1iB1 PRO 603 HB2 -0.00 -0.05 0.12 -0.04 2.28 2.31 1u1iB1 PRO 603 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 1u1iB1 PRO 603 HG2 0.03 -0.22 0.12 -0.04 2.03 1.91 1u1iB1 PRO 603 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 1u1iB1 PRO 603 HD2 0.05 0.02 0.20 -0.04 3.68 3.90 1u1iB1 PRO 603 HD3 0.03 0.31 0.16 -0.04 3.65 4.12 1u1iB1 GLY 604 H 0.04 -0.05 -0.08 -0.55 8.43 7.79 1u1iB1 GLY 604 HA2 0.04 -0.07 -0.03 -0.51 4.01 3.44 1u1iB1 GLY 604 HA3 0.16 0.15 0.42 -0.51 4.01 4.23 1u1iB1 SER 605 H 0.03 0.20 0.02 -0.55 8.46 8.16 1u1iB1 SER 605 HA -0.21 0.04 0.33 -0.75 4.49 3.89 1u1iB1 SER 605 HB2 -0.51 0.08 -0.02 -0.04 3.95 3.47 1u1iB1 SER 605 HB3 -0.41 -0.01 -0.05 -0.04 3.93 3.42 1u1iB1 ALA 606 H -0.01 0.26 -1.04 -0.55 8.40 7.05 1u1iB1 ALA 606 HA 0.03 0.16 0.44 -0.75 4.34 4.20 1u1iB1 ALA 606 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1u1iB1 ILE 607 H -0.07 0.06 -0.56 -0.55 8.25 7.14 1u1iB1 ILE 607 HA 0.07 0.35 1.03 -0.75 4.18 4.88 1u1iB1 ILE 607 HB 0.07 0.13 0.10 -0.04 1.89 2.15 1u1iB1 ILE 607 HG12 -0.12 0.11 -0.01 -0.04 1.49 1.44 1u1iB1 ILE 607 HG13 -0.18 -0.19 0.04 -0.04 1.21 0.84 1u1iB1 ILE 607 HG23 0.09 0.01 -0.04 -0.04 0.93 0.95 1u1iB1 ILE 607 HD13 -0.20 -0.00 0.01 -0.04 0.88 0.64 1u1iB1 PRO 608 HA 0.03 0.06 0.29 -0.51 4.44 4.31 1u1iB1 PRO 608 HB2 0.10 -0.03 0.04 -0.04 2.28 2.35 1u1iB1 PRO 608 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 1u1iB1 PRO 608 HG2 0.18 0.04 0.09 -0.04 2.03 2.30 1u1iB1 PRO 608 HG3 0.07 0.07 0.09 -0.04 2.03 2.23 1u1iB1 PRO 608 HD2 0.29 0.21 0.25 -0.04 3.68 4.38 1u1iB1 PRO 608 HD3 0.11 0.23 0.24 -0.04 3.65 4.19 1u1iB1 ALA 609 H 0.01 0.46 -0.48 -0.55 8.40 7.85 1u1iB1 ALA 609 HA -0.01 -0.15 0.02 -0.75 4.34 3.44 1u1iB1 ALA 609 HB3 -0.11 -0.05 -0.29 -0.04 1.41 0.92 1u1iB1 LEU 610 H -0.16 0.59 -0.15 -0.55 8.37 8.10 1u1iB1 LEU 610 HA -0.16 0.15 0.78 -0.75 4.35 4.36 1u1iB1 LEU 610 HB2 -0.26 -0.00 0.04 -0.04 1.64 1.38 1u1iB1 LEU 610 HB3 -0.25 0.04 -0.06 -0.04 1.64 1.34 1u1iB1 LEU 610 HG -0.22 0.02 -0.11 -0.04 1.64 1.28 1u1iB1 LEU 610 HD13 -0.48 -0.02 -0.27 -0.04 0.93 0.11 1u1iB1 LEU 610 HD23 -0.57 -0.00 -0.09 -0.04 0.89 0.19 1u1iB1 LYS 611 H -0.06 0.51 -0.01 -0.55 8.42 8.30 1u1iB1 LYS 611 HA 0.06 0.12 0.45 -0.75 4.32 4.19 1u1iB1 LYS 611 HB2 0.02 -0.05 -0.15 -0.04 1.87 1.65 1u1iB1 LYS 611 HB3 0.05 0.03 -0.14 -0.04 1.79 1.69 1u1iB1 LYS 611 HG2 0.15 -0.03 0.02 -0.04 1.46 1.55 1u1iB1 LYS 611 HG3 0.11 0.11 -0.03 -0.04 1.46 1.61 1u1iB1 LYS 611 HD2 0.04 -0.04 -0.18 -0.04 1.69 1.47 1u1iB1 LYS 611 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1u1iB1 LYS 611 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.96 1u1iB1 LYS 611 HE3 0.04 0.07 -0.13 -0.04 2.99 2.93 1u1iB1 GLU 612 H -0.01 0.26 -0.45 -0.55 8.60 7.86 1u1iB1 GLU 612 HA 0.03 0.12 0.60 -0.75 4.29 4.29 1u1iB1 GLU 612 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1u1iB1 GLU 612 HB3 0.01 0.25 0.07 -0.04 1.99 2.29 1u1iB1 GLU 612 HG2 0.01 0.08 -0.39 -0.04 2.34 2.01 1u1iB1 GLU 612 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1u1iB1 LEU 613 H -0.04 0.04 -0.39 -0.55 8.37 7.43 1u1iB1 LEU 613 HA 0.01 0.04 0.47 -0.75 4.35 4.11 1u1iB1 LEU 613 HB2 -0.02 0.01 0.21 -0.04 1.64 1.80 1u1iB1 LEU 613 HB3 -0.07 0.14 0.23 -0.04 1.64 1.90 1u1iB1 LEU 613 HG -0.04 0.06 -0.25 -0.04 1.64 1.37 1u1iB1 LEU 613 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1u1iB1 LEU 613 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 1u1iB1 ALA 614 H 0.01 0.30 -0.33 -0.55 8.40 7.84 1u1iB1 ALA 614 HA 0.04 0.16 0.48 -0.75 4.34 4.26 1u1iB1 ALA 614 HB3 0.16 0.16 0.07 -0.04 1.41 1.76 1u1iB1 GLU 615 H 0.05 0.13 -0.28 -0.55 8.60 7.96 1u1iB1 GLU 615 HA 0.04 0.08 0.45 -0.75 4.29 4.12 1u1iB1 GLU 615 HB2 0.03 0.03 0.19 -0.04 2.09 2.29 1u1iB1 GLU 615 HB3 0.03 0.03 0.00 -0.04 1.99 2.00 1u1iB1 GLU 615 HG2 0.05 0.12 0.15 -0.04 2.34 2.62 1u1iB1 GLU 615 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 1u1iB1 LYS 616 H 0.02 0.32 -0.15 -0.55 8.42 8.06 1u1iB1 LYS 616 HA 0.02 0.12 0.56 -0.75 4.32 4.27 1u1iB1 LYS 616 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1u1iB1 LYS 616 HB3 0.02 0.06 0.13 -0.04 1.79 1.95 1u1iB1 LYS 616 HG2 0.01 0.12 -0.40 -0.04 1.46 1.15 1u1iB1 LYS 616 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1u1iB1 LYS 616 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1u1iB1 LYS 616 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1u1iB1 LYS 616 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1u1iB1 LYS 616 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1u1iB1 LYS 617 H 0.02 0.16 -0.32 -0.55 8.42 7.72 1u1iB1 LYS 617 HA 0.01 0.07 0.58 -0.75 4.32 4.22 1u1iB1 LYS 617 HB2 0.00 0.40 0.28 -0.04 1.87 2.52 1u1iB1 LYS 617 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 1u1iB1 LYS 617 HG2 -0.01 -0.12 0.02 -0.04 1.46 1.30 1u1iB1 LYS 617 HG3 -0.04 0.07 -0.05 -0.04 1.46 1.39 1u1iB1 LYS 617 HD2 -0.01 -0.00 0.10 -0.04 1.69 1.73 1u1iB1 LYS 617 HD3 -0.01 0.03 0.09 -0.04 1.68 1.75 1u1iB1 LYS 617 HE2 -0.02 -0.11 0.02 -0.04 2.99 2.85 1u1iB1 LYS 617 HE3 -0.05 -0.04 0.09 -0.04 2.99 2.95 1u1iB1 GLY 618 H 0.03 0.05 -0.70 -0.55 8.43 7.26 1u1iB1 GLY 618 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 1u1iB1 GLY 618 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 1u1iB1 VAL 619 H 0.05 0.30 -0.01 -0.55 8.24 8.04 1u1iB1 VAL 619 HA 0.06 0.32 0.82 -0.75 4.13 4.57 1u1iB1 VAL 619 HB 0.06 -0.18 -0.05 -0.04 2.12 1.91 1u1iB1 VAL 619 HG13 0.11 0.08 -0.42 -0.04 0.97 0.69 1u1iB1 VAL 619 HG23 0.03 0.05 -0.31 -0.04 0.95 0.68 1u1iB1 PRO 620 HA 0.05 0.16 0.43 -0.51 4.44 4.57 1u1iB1 PRO 620 HB2 0.09 -0.11 -0.13 -0.04 2.28 2.09 1u1iB1 PRO 620 HB3 0.09 0.25 -0.23 -0.04 2.02 2.08 1u1iB1 PRO 620 HG2 0.11 -0.09 0.01 -0.04 2.03 2.02 1u1iB1 PRO 620 HG3 0.10 0.06 -0.12 -0.04 2.03 2.03 1u1iB1 PRO 620 HD2 0.08 0.02 0.19 -0.04 3.68 3.93 1u1iB1 PRO 620 HD3 0.07 0.40 0.19 -0.04 3.65 4.27 1u1iB1 HIS 621 H -0.15 0.52 0.10 -0.55 8.41 8.34 1u1iB1 HIS 621 HA 0.09 0.26 0.69 -0.75 4.63 4.92 1u1iB1 HIS 621 HB2 0.22 -0.10 0.08 -0.04 3.26 3.42 1u1iB1 HIS 621 HB3 0.12 0.14 -0.33 -0.04 3.20 3.08 1u1iB1 HIS 621 HD2 0.03 0.13 -0.17 -0.04 6.97 6.93 1u1iB1 HIS 621 HE1 0.00 -0.02 -0.18 -0.04 7.75 7.51 1u1iB1 ALA 622 H 0.13 0.36 0.27 -0.55 8.40 8.61 1u1iB1 ALA 622 HA -0.11 -0.01 0.43 -0.75 4.34 3.89 1u1iB1 ALA 622 HB3 -0.07 0.08 -0.07 -0.04 1.41 1.30 1u1iB1 GLY 623 H -0.40 0.20 0.09 -0.55 8.43 7.77 1u1iB1 GLY 623 HA2 -3.13 0.08 0.09 -0.51 4.01 0.53 1u1iB1 GLY 623 HA3 -0.87 0.02 1.10 -0.51 4.01 3.75 1u1iB1 ASN 624 H -0.35 0.50 0.29 -0.55 8.53 8.42 1u1iB1 ASN 624 HA -0.08 0.02 0.39 -0.75 4.76 4.34 1u1iB1 ASN 624 HB2 -0.16 0.51 0.56 -0.04 2.88 3.75 1u1iB1 ASN 624 HB3 -0.07 -0.03 0.19 -0.04 2.79 2.84 1u1iB1 ASN 624 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 1u1iB1 ASN 624 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.74 1u1iB1 ASP 625 H -0.02 0.09 -0.18 -0.55 8.40 7.74 1u1iB1 ASP 625 HA -0.06 0.00 -0.10 -0.75 4.63 3.72 1u1iB1 ASP 625 HB2 -0.02 0.10 -0.54 -0.04 2.71 2.20 1u1iB1 ASP 625 HB3 -0.02 -0.17 0.24 -0.04 2.70 2.70 1u1iB1 GLY 626 H -0.54 0.19 0.09 -0.55 8.43 7.62 1u1iB1 GLY 626 HA2 -0.45 0.25 0.43 -0.51 4.01 3.74 1u1iB1 GLY 626 HA3 -1.60 -0.04 0.31 -0.51 4.01 2.16 1u1iB1 LYS 627 H -0.32 0.64 0.37 -0.55 8.42 8.56 1u1iB1 LYS 627 HA -0.18 -0.11 0.32 -0.75 4.32 3.60 1u1iB1 LYS 627 HB2 -0.16 0.01 -0.52 -0.04 1.87 1.16 1u1iB1 LYS 627 HB3 -0.27 0.15 -0.41 -0.04 1.79 1.22 1u1iB1 LYS 627 HG2 -0.27 0.04 -0.18 -0.04 1.46 1.00 1u1iB1 LYS 627 HG3 -0.21 -0.22 -0.56 -0.04 1.46 0.44 1u1iB1 LYS 627 HD2 -0.18 -0.02 -0.15 -0.04 1.69 1.30 1u1iB1 LYS 627 HD3 -0.15 -0.05 -0.25 -0.04 1.68 1.19 1u1iB1 LYS 627 HE2 -0.14 0.42 -0.11 -0.04 2.99 3.12 1u1iB1 LYS 627 HE3 -0.29 0.02 -0.18 -0.04 2.99 2.50 1u1iB1 THR 628 H -0.12 0.04 0.01 -0.55 8.28 7.66 1u1iB1 THR 628 HA -0.07 0.38 0.91 -0.75 4.39 4.85 1u1iB1 THR 628 HB 0.11 0.01 -0.08 -0.04 4.32 4.33 1u1iB1 THR 628 HG23 0.13 0.09 -0.29 -0.04 1.22 1.11 1u1iB1 GLY 629 H -0.02 0.05 0.03 -0.55 8.43 7.95 1u1iB1 GLY 629 HA2 -0.26 0.14 0.14 -0.51 4.01 3.52 1u1iB1 GLY 629 HA3 -0.18 -0.07 0.34 -0.51 4.01 3.58 1u1iB1 GLU 630 H -0.55 0.11 0.04 -0.55 8.60 7.65 1u1iB1 GLU 630 HA -0.59 0.09 0.29 -0.75 4.29 3.33 1u1iB1 GLU 630 HB2 -0.14 -0.00 0.06 -0.04 2.09 1.98 1u1iB1 GLU 630 HB3 -0.13 -0.05 0.06 -0.04 1.99 1.82 1u1iB1 GLU 630 HG2 0.05 0.02 -0.34 -0.04 2.34 2.02 1u1iB1 GLU 630 HG3 0.16 0.01 -0.10 -0.04 2.34 2.37 1u1iB1 THR 631 H -0.21 0.06 -0.23 -0.55 8.28 7.36 1u1iB1 THR 631 HA -0.16 0.01 0.18 -0.75 4.39 3.67 1u1iB1 THR 631 HB -0.16 -0.07 -0.14 -0.04 4.32 3.91 1u1iB1 THR 631 HG23 -0.14 0.05 -0.14 -0.04 1.22 0.95 1u1iB1 LEU 632 H -0.32 0.36 -0.73 -0.55 8.37 7.13 1u1iB1 LEU 632 HA -0.21 0.09 0.38 -0.75 4.35 3.86 1u1iB1 LEU 632 HB2 -0.24 0.11 -0.04 -0.04 1.64 1.43 1u1iB1 LEU 632 HB3 -0.34 0.29 0.16 -0.04 1.64 1.71 1u1iB1 LEU 632 HG -0.17 -0.09 -0.40 -0.04 1.64 0.94 1u1iB1 LEU 632 HD13 -0.22 -0.00 -0.02 -0.04 0.93 0.65 1u1iB1 LEU 632 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1u1iB1 VAL 633 H -0.35 0.39 -0.05 -0.55 8.24 7.68 1u1iB1 VAL 633 HA -0.13 0.02 0.32 -0.75 4.13 3.59 1u1iB1 VAL 633 HB -0.08 0.16 0.10 -0.04 2.12 2.27 1u1iB1 VAL 633 HG13 -0.35 -0.03 -0.14 -0.04 0.97 0.41 1u1iB1 VAL 633 HG23 -0.28 0.01 -0.02 -0.04 0.95 0.63 1u1iB1 LYS 634 H -0.11 0.29 -0.39 -0.55 8.42 7.67 1u1iB1 LYS 634 HA 0.00 0.00 0.32 -0.75 4.32 3.89 1u1iB1 LYS 634 HB2 -0.18 -0.06 -0.05 -0.04 1.87 1.54 1u1iB1 LYS 634 HB3 -0.26 0.12 0.03 -0.04 1.79 1.64 1u1iB1 LYS 634 HG2 -1.04 -0.04 -0.09 -0.04 1.46 0.26 1u1iB1 LYS 634 HG3 -1.11 -0.02 -0.09 -0.04 1.46 0.20 1u1iB1 LYS 634 HD2 -0.37 0.03 -0.12 -0.04 1.69 1.19 1u1iB1 LYS 634 HD3 -0.60 -0.05 -0.14 -0.04 1.68 0.84 1u1iB1 LYS 634 HE2 -1.54 -0.04 -0.13 -0.04 2.99 1.24 1u1iB1 LYS 634 HE3 -0.38 -0.01 -0.12 -0.04 2.99 2.43 1u1iB1 THR 635 H -0.14 0.60 -0.06 -0.55 8.28 8.13 1u1iB1 THR 635 HA -0.09 0.02 0.34 -0.75 4.39 3.89 1u1iB1 THR 635 HB -0.06 0.01 -0.07 -0.04 4.32 4.16 1u1iB1 THR 635 HG23 -0.13 0.12 0.05 -0.04 1.22 1.22 1u1iB1 THR 636 H -0.05 0.18 -0.98 -0.55 8.28 6.88 1u1iB1 THR 636 HA 0.03 -0.02 0.97 -0.75 4.39 4.60 1u1iB1 THR 636 HB -0.07 0.05 0.02 -0.04 4.32 4.28 1u1iB1 THR 636 HG23 -0.16 -0.04 0.02 -0.04 1.22 1.00 1u1iB1 LEU 637 H 0.04 0.33 0.09 -0.55 8.37 8.29 1u1iB1 LEU 637 HA -0.09 0.21 1.04 -0.75 4.35 4.76 1u1iB1 LEU 637 HB2 -0.04 0.00 -0.01 -0.04 1.64 1.56 1u1iB1 LEU 637 HB3 0.26 0.05 0.10 -0.04 1.64 2.00 1u1iB1 LEU 637 HG -0.33 -0.07 -0.03 -0.04 1.64 1.17 1u1iB1 LEU 637 HD13 -0.33 0.00 -0.01 -0.04 0.93 0.55 1u1iB1 LEU 637 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1u1iB1 ALA 638 H 0.16 0.49 0.21 -0.55 8.40 8.71 1u1iB1 ALA 638 HA 0.54 -0.01 0.41 -0.75 4.34 4.52 1u1iB1 ALA 638 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1u1iB1 PRO 639 HA -0.16 0.11 0.39 -0.51 4.44 4.27 1u1iB1 PRO 639 HB2 -0.40 0.06 -0.12 -0.04 2.28 1.77 1u1iB1 PRO 639 HB3 -0.22 0.02 0.07 -0.04 2.02 1.85 1u1iB1 PRO 639 HG2 0.04 0.01 -0.00 -0.04 2.03 2.03 1u1iB1 PRO 639 HG3 -0.01 0.07 0.03 -0.04 2.03 2.07 1u1iB1 PRO 639 HD2 -0.03 0.05 -0.68 -0.04 3.68 2.98 1u1iB1 PRO 639 HD3 -0.02 0.12 -0.09 -0.04 3.65 3.62 1u1iB1 MET 640 H -0.36 0.49 -0.68 -0.55 8.47 7.38 1u1iB1 MET 640 HA -0.61 -0.01 0.33 -0.75 4.52 3.48 1u1iB1 MET 640 HB2 -0.42 -0.05 0.10 -0.04 2.15 1.74 1u1iB1 MET 640 HB3 -0.57 0.65 0.24 -0.04 2.03 2.31 1u1iB1 MET 640 HG2 -1.56 -0.01 -0.07 -0.04 2.63 0.95 1u1iB1 MET 640 HG3 -0.80 -0.03 -0.47 -0.04 2.56 1.22 1u1iB1 MET 640 HE3 -0.68 -0.01 -0.04 -0.04 2.10 1.33 1u1iB1 PHE 641 H -0.46 0.30 -0.06 -0.55 8.34 7.57 1u1iB1 PHE 641 HA -0.16 0.09 0.55 -0.75 4.62 4.35 1u1iB1 PHE 641 HB2 -0.07 0.09 -0.18 -0.04 3.15 2.95 1u1iB1 PHE 641 HB3 -0.17 -0.03 -0.02 -0.04 3.06 2.79 1u1iB1 PHE 641 HD2 -0.53 0.09 -0.05 -0.04 7.28 6.75 1u1iB1 PHE 641 HE2 -0.75 -0.02 -0.12 -0.04 7.38 6.44 1u1iB1 PHE 641 HZ -0.58 -0.03 -0.11 -0.04 7.32 6.56 1u1iB1 ALA 642 H -0.11 0.26 -0.67 -0.55 8.40 7.34 1u1iB1 ALA 642 HA 0.11 0.13 0.53 -0.75 4.34 4.36 1u1iB1 ALA 642 HB3 0.03 0.04 0.16 -0.04 1.41 1.59 1u1iB1 TYR 643 H -0.05 0.45 0.12 -0.55 8.29 8.26 1u1iB1 TYR 643 HA -0.02 0.02 0.43 -0.75 4.56 4.24 1u1iB1 TYR 643 HB2 -0.07 0.08 0.06 -0.04 3.06 3.09 1u1iB1 TYR 643 HB3 -0.05 -0.04 0.05 -0.04 2.98 2.90 1u1iB1 TYR 643 HD2 -0.08 -0.03 0.04 -0.04 7.15 7.04 1u1iB1 TYR 643 HE2 -0.18 -0.02 0.00 -0.04 6.85 6.60 1u1iB1 ARG 644 H 0.05 0.24 -0.50 -0.55 8.46 7.70 1u1iB1 ARG 644 HA 0.06 0.11 0.64 -0.75 4.34 4.39 1u1iB1 ARG 644 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 1u1iB1 ARG 644 HB3 0.04 -0.05 0.15 -0.04 1.80 1.91 1u1iB1 ARG 644 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 1u1iB1 ARG 644 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 1u1iB1 ARG 644 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1u1iB1 ARG 644 HD3 0.03 0.03 -0.08 -0.04 3.22 3.15 1u1iB1 ASN 645 H 0.10 0.57 -0.55 -0.55 8.53 8.10 1u1iB1 ASN 645 HA 0.11 0.11 0.35 -0.75 4.76 4.58 1u1iB1 ASN 645 HB2 0.07 -0.02 -0.05 -0.04 2.88 2.84 1u1iB1 ASN 645 HB3 0.09 0.04 -0.01 -0.04 2.79 2.87 1u1iB1 ASN 645 HD21 0.07 -0.05 0.03 -0.04 7.03 7.03 1u1iB1 ASN 645 HD22 0.07 -0.03 0.01 -0.04 7.74 7.76 1u1iB1 MET 646 H 0.14 0.51 -0.18 -0.55 8.47 8.39 1u1iB1 MET 646 HA 0.14 0.14 0.76 -0.75 4.52 4.81 1u1iB1 MET 646 HB2 0.21 -0.09 0.06 -0.04 2.15 2.29 1u1iB1 MET 646 HB3 0.21 0.01 -0.01 -0.04 2.03 2.21 1u1iB1 MET 646 HG2 0.16 0.02 -0.03 -0.04 2.63 2.74 1u1iB1 MET 646 HG3 0.13 0.07 -0.10 -0.04 2.56 2.61 1u1iB1 MET 646 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 1u1iB1 GLU 647 H 0.07 0.60 0.29 -0.55 8.60 9.02 1u1iB1 GLU 647 HA 0.07 0.28 0.97 -0.75 4.29 4.86 1u1iB1 GLU 647 HB2 -0.13 0.05 -0.02 -0.04 2.09 1.95 1u1iB1 GLU 647 HB3 -0.06 0.02 0.12 -0.04 1.99 2.02 1u1iB1 GLU 647 HG2 -0.19 -0.16 -0.32 -0.04 2.34 1.62 1u1iB1 GLU 647 HG3 -0.41 0.09 -0.45 -0.04 2.34 1.53 1u1iB1 VAL 648 H -0.09 0.20 0.08 -0.55 8.24 7.88 1u1iB1 VAL 648 HA -0.15 0.07 0.70 -0.75 4.13 3.99 1u1iB1 VAL 648 HB 0.07 0.01 0.06 -0.04 2.12 2.22 1u1iB1 VAL 648 HG13 0.12 -0.01 -0.30 -0.04 0.97 0.73 1u1iB1 VAL 648 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1u1iB1 VAL 649 H -0.11 0.47 0.41 -0.55 8.24 8.46 1u1iB1 VAL 649 HA -0.09 0.10 0.69 -0.75 4.13 4.07 1u1iB1 VAL 649 HB -0.11 0.04 0.24 -0.04 2.12 2.25 1u1iB1 VAL 649 HG13 -0.09 -0.03 0.01 -0.04 0.97 0.83 1u1iB1 VAL 649 HG23 -0.23 -0.01 0.07 -0.04 0.95 0.75 1u1iB1 GLY 650 H 0.01 0.30 0.32 -0.55 8.43 8.51 1u1iB1 GLY 650 HA2 0.18 0.22 0.77 -0.51 4.01 4.67 1u1iB1 GLY 650 HA3 0.19 0.02 0.37 -0.51 4.01 4.08 1u1iB1 TRP 651 H 0.27 0.49 0.28 -0.55 7.97 8.46 1u1iB1 TRP 651 HA 0.02 0.32 1.18 -0.75 4.62 5.39 1u1iB1 TRP 651 HB2 0.03 -0.04 -0.13 -0.04 3.23 3.05 1u1iB1 TRP 651 HB3 0.03 -0.03 0.03 -0.04 3.23 3.23 1u1iB1 TRP 651 HD1 0.08 -0.00 -0.44 -0.04 7.22 6.82 1u1iB1 TRP 651 HE1 0.19 -0.05 -0.13 -0.04 10.20 10.17 1u1iB1 TRP 651 HE3 0.05 0.00 -0.11 -0.04 7.59 7.50 1u1iB1 TRP 651 HZ2 0.41 -0.02 -0.16 -0.04 7.44 7.63 1u1iB1 TRP 651 HZ3 0.22 0.00 -0.06 -0.04 7.13 7.25 1u1iB1 TRP 651 HH2 0.16 -0.03 -0.07 -0.04 7.19 7.21 1u1iB1 MET 652 H 0.09 0.53 0.43 -0.55 8.47 8.98 1u1iB1 MET 652 HA 0.26 0.29 1.29 -0.75 4.52 5.60 1u1iB1 MET 652 HB2 0.24 0.01 0.02 -0.04 2.15 2.38 1u1iB1 MET 652 HB3 0.22 -0.11 0.25 -0.04 2.03 2.36 1u1iB1 MET 652 HG2 0.20 0.04 -0.19 -0.04 2.63 2.64 1u1iB1 MET 652 HG3 0.15 0.00 0.02 -0.04 2.56 2.69 1u1iB1 MET 652 HE3 0.13 -0.02 -0.13 -0.04 2.10 2.03 1u1iB1 SER 653 H 0.23 0.77 0.40 -0.55 8.46 9.32 1u1iB1 SER 653 HA 0.26 0.09 0.92 -0.75 4.49 5.01 1u1iB1 SER 653 HB2 0.12 0.13 0.28 -0.04 3.95 4.44 1u1iB1 SER 653 HB3 0.09 -0.07 0.19 -0.04 3.93 4.10 1u1iB1 TYR 654 H 0.28 0.57 0.21 -0.55 8.29 8.80 1u1iB1 TYR 654 HA 0.10 0.31 1.36 -0.75 4.56 5.57 1u1iB1 TYR 654 HB2 0.09 -0.01 -0.02 -0.04 3.06 3.08 1u1iB1 TYR 654 HB3 0.16 -0.03 0.24 -0.04 2.98 3.31 1u1iB1 TYR 654 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 1u1iB1 TYR 654 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1u1iB1 ASN 655 H -0.23 0.64 0.38 -0.55 8.53 8.77 1u1iB1 ASN 655 HA 0.04 0.29 1.04 -0.75 4.76 5.38 1u1iB1 ASN 655 HB2 -0.05 0.00 0.18 -0.04 2.88 2.97 1u1iB1 ASN 655 HB3 0.01 -0.07 -0.03 -0.04 2.79 2.67 1u1iB1 ASN 655 HD21 0.02 -0.03 -0.12 -0.04 7.03 6.85 1u1iB1 ASN 655 HD22 -0.02 0.31 0.01 -0.04 7.74 8.00 1u1iB1 ILE 656 H 0.03 0.61 0.43 -0.55 8.25 8.77 1u1iB1 ILE 656 HA -0.03 0.32 1.18 -0.75 4.18 4.89 1u1iB1 ILE 656 HB -0.08 0.01 -0.02 -0.04 1.89 1.76 1u1iB1 ILE 656 HG12 0.14 0.04 0.04 -0.04 1.49 1.66 1u1iB1 ILE 656 HG13 -0.02 -0.06 0.28 -0.04 1.21 1.37 1u1iB1 ILE 656 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 1u1iB1 ILE 656 HD13 -0.41 -0.01 -0.02 -0.04 0.88 0.40 1u1iB1 LEU 657 H 0.09 0.52 0.22 -0.55 8.37 8.66 1u1iB1 LEU 657 HA 0.07 0.27 0.38 -0.75 4.35 4.31 1u1iB1 LEU 657 HB2 0.09 -0.27 0.17 -0.04 1.64 1.59 1u1iB1 LEU 657 HB3 0.07 0.10 0.09 -0.04 1.64 1.86 1u1iB1 LEU 657 HG 0.06 0.05 -0.31 -0.04 1.64 1.40 1u1iB1 LEU 657 HD13 0.12 -0.01 -0.24 -0.04 0.93 0.75 1u1iB1 LEU 657 HD23 0.09 -0.06 -0.08 -0.04 0.89 0.80 1u1iB1 GLY 658 H 0.10 0.27 0.02 -0.55 8.43 8.28 1u1iB1 GLY 658 HA2 0.38 0.00 0.28 -0.51 4.01 4.17 1u1iB1 GLY 658 HA3 -0.05 0.08 0.30 -0.51 4.01 3.83 1u1iB1 ASP 659 H 0.16 -0.25 0.08 -0.55 8.40 7.85 1u1iB1 ASP 659 HA 0.09 0.41 0.82 -0.75 4.63 5.20 1u1iB1 ASP 659 HB2 0.11 0.07 -0.18 -0.04 2.71 2.67 1u1iB1 ASP 659 HB3 0.17 -0.19 0.19 -0.04 2.70 2.83 1u1iB1 TYR 660 H 0.46 0.19 0.19 -0.55 8.29 8.58 1u1iB1 TYR 660 HA 0.06 0.21 0.62 -0.75 4.56 4.70 1u1iB1 TYR 660 HB2 0.10 -0.07 0.13 -0.04 3.06 3.19 1u1iB1 TYR 660 HB3 0.07 0.04 0.10 -0.04 2.98 3.15 1u1iB1 TYR 660 HD2 0.10 -0.09 0.08 -0.04 7.15 7.20 1u1iB1 TYR 660 HE2 0.00 0.04 0.00 -0.04 6.85 6.86 1u1iB1 ASP 661 H 0.19 -0.01 -0.11 -0.55 8.40 7.92 1u1iB1 ASP 661 HA 0.11 0.17 0.60 -0.75 4.63 4.76 1u1iB1 ASP 661 HB2 0.11 -0.01 0.09 -0.04 2.71 2.86 1u1iB1 ASP 661 HB3 0.11 -0.08 0.08 -0.04 2.70 2.77 1u1iB1 GLY 662 H 0.14 -0.26 -0.12 -0.55 8.43 7.65 1u1iB1 GLY 662 HA2 0.12 0.18 0.23 -0.51 4.01 4.03 1u1iB1 GLY 662 HA3 0.25 -0.03 0.08 -0.51 4.01 3.80 1u1iB1 LYS 663 H 0.06 0.45 -0.33 -0.55 8.42 8.04 1u1iB1 LYS 663 HA -0.47 0.09 0.36 -0.75 4.32 3.54 1u1iB1 LYS 663 HB2 -0.06 -0.07 0.22 -0.04 1.87 1.92 1u1iB1 LYS 663 HB3 -0.12 -0.01 -0.06 -0.04 1.79 1.56 1u1iB1 LYS 663 HG2 -0.12 0.02 0.00 -0.04 1.46 1.32 1u1iB1 LYS 663 HG3 0.05 -0.02 -0.06 -0.04 1.46 1.38 1u1iB1 LYS 663 HD2 -0.28 -0.13 -0.33 -0.04 1.69 0.91 1u1iB1 LYS 663 HD3 -0.29 -0.03 -0.05 -0.04 1.68 1.27 1u1iB1 LYS 663 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1u1iB1 LYS 663 HE3 -0.20 -0.03 -0.05 -0.04 2.99 2.67 1u1iB1 VAL 664 H 0.01 0.24 -0.30 -0.55 8.24 7.64 1u1iB1 VAL 664 HA -0.02 0.12 0.50 -0.75 4.13 3.98 1u1iB1 VAL 664 HB 0.05 0.08 0.22 -0.04 2.12 2.43 1u1iB1 VAL 664 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1u1iB1 VAL 664 HG23 0.07 -0.04 0.14 -0.04 0.95 1.08 1u1iB1 LEU 665 H -0.00 0.34 -0.28 -0.55 8.37 7.89 1u1iB1 LEU 665 HA 0.01 -0.03 0.21 -0.75 4.35 3.78 1u1iB1 LEU 665 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 1u1iB1 LEU 665 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1u1iB1 LEU 665 HG 0.04 0.55 0.07 -0.04 1.64 2.27 1u1iB1 LEU 665 HD13 0.04 -0.04 -0.11 -0.04 0.93 0.78 1u1iB1 LEU 665 HD23 0.03 -0.05 -0.20 -0.04 0.89 0.63 1u1iB1 SER 666 H -0.09 0.16 -0.95 -0.55 8.46 7.04 1u1iB1 SER 666 HA -0.07 -0.01 0.38 -0.75 4.49 4.04 1u1iB1 SER 666 HB2 -0.18 0.25 0.14 -0.04 3.95 4.12 1u1iB1 SER 666 HB3 -0.08 -0.14 0.14 -0.04 3.93 3.81 1u1iB1 ALA 667 H -0.03 0.10 -0.01 -0.55 8.40 7.91 1u1iB1 ALA 667 HA -0.00 0.11 0.47 -0.75 4.34 4.16 1u1iB1 ALA 667 HB3 -0.00 -0.04 0.16 -0.04 1.41 1.48 1u1iB1 ARG 668 H 0.01 0.05 0.23 -0.55 8.46 8.19 1u1iB1 ARG 668 HA 0.01 0.30 0.95 -0.75 4.34 4.84 1u1iB1 ARG 668 HB2 0.01 0.14 0.05 -0.04 1.90 2.07 1u1iB1 ARG 668 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 1u1iB1 ARG 668 HG2 0.01 -0.02 -0.21 -0.04 1.67 1.42 1u1iB1 ARG 668 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 1u1iB1 ARG 668 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1u1iB1 ARG 668 HD3 0.01 0.02 -0.01 -0.04 3.22 3.21 1u1iB1 ASP 669 H 0.01 0.07 0.15 -0.55 8.40 8.07 1u1iB1 ASP 669 HA 0.01 0.16 0.58 -0.75 4.63 4.63 1u1iB1 ASP 669 HB2 0.01 -0.01 0.11 -0.04 2.71 2.77 1u1iB1 ASP 669 HB3 0.01 0.08 0.12 -0.04 2.70 2.87 1u1iB1 ASN 670 H 0.01 0.05 -0.22 -0.55 8.53 7.83 1u1iB1 ASN 670 HA 0.02 0.09 0.23 -0.75 4.76 4.35 1u1iB1 ASN 670 HB2 0.01 -0.01 -0.11 -0.04 2.88 2.72 1u1iB1 ASN 670 HB3 0.02 0.02 -0.31 -0.04 2.79 2.47 1u1iB1 ASN 670 HD21 0.02 -0.04 0.09 -0.04 7.03 7.05 1u1iB1 ASN 670 HD22 0.01 0.34 -0.01 -0.04 7.74 8.03 1u1iB1 LYS 671 H 0.01 0.05 -0.49 -0.55 8.42 7.43 1u1iB1 LYS 671 HA 0.01 -0.02 0.31 -0.75 4.32 3.87 1u1iB1 LYS 671 HB2 0.01 0.50 0.24 -0.04 1.87 2.57 1u1iB1 LYS 671 HB3 0.01 -0.08 0.21 -0.04 1.79 1.89 1u1iB1 LYS 671 HG2 0.01 -0.17 0.11 -0.04 1.46 1.36 1u1iB1 LYS 671 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 1u1iB1 LYS 671 HD2 0.01 0.15 0.11 -0.04 1.69 1.92 1u1iB1 LYS 671 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 1u1iB1 LYS 671 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 1u1iB1 LYS 671 HE3 0.00 -0.18 0.16 -0.04 2.99 2.94 1u1iB1 GLU 672 H 0.01 0.56 -0.33 -0.55 8.60 8.29 1u1iB1 GLU 672 HA 0.01 0.03 0.41 -0.75 4.29 3.99 1u1iB1 GLU 672 HB2 0.01 0.15 0.24 -0.04 2.09 2.45 1u1iB1 GLU 672 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1u1iB1 GLU 672 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 1u1iB1 GLU 672 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1u1iB1 SER 673 H 0.01 0.28 -0.27 -0.55 8.46 7.94 1u1iB1 SER 673 HA 0.01 0.06 0.31 -0.75 4.49 4.11 1u1iB1 SER 673 HB2 0.02 0.11 0.08 -0.04 3.95 4.12 1u1iB1 SER 673 HB3 0.02 -0.05 -0.10 -0.04 3.93 3.76 1u1iB1 LYS 674 H 0.01 0.19 -0.28 -0.55 8.42 7.79 1u1iB1 LYS 674 HA -0.00 0.08 0.49 -0.75 4.32 4.14 1u1iB1 LYS 674 HB2 0.02 -0.00 0.05 -0.04 1.87 1.89 1u1iB1 LYS 674 HB3 0.01 0.06 0.07 -0.04 1.79 1.88 1u1iB1 LYS 674 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.29 1u1iB1 LYS 674 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 1u1iB1 LYS 674 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1u1iB1 LYS 674 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 1u1iB1 LYS 674 HE2 0.01 0.06 -0.04 -0.04 2.99 2.97 1u1iB1 LYS 674 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 1u1iB1 VAL 675 H -0.00 0.57 0.05 -0.55 8.24 8.31 1u1iB1 VAL 675 HA -0.02 -0.02 0.27 -0.75 4.13 3.60 1u1iB1 VAL 675 HB -0.00 0.16 0.10 -0.04 2.12 2.34 1u1iB1 VAL 675 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1u1iB1 VAL 675 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.82 1u1iB1 LEU 676 H -0.01 0.32 -0.60 -0.55 8.37 7.53 1u1iB1 LEU 676 HA -0.02 0.02 0.41 -0.75 4.35 4.01 1u1iB1 LEU 676 HB2 -0.01 0.17 0.09 -0.04 1.64 1.85 1u1iB1 LEU 676 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 1u1iB1 LEU 676 HG -0.01 0.21 0.06 -0.04 1.64 1.86 1u1iB1 LEU 676 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1u1iB1 LEU 676 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1u1iB1 SER 677 H -0.03 0.36 -0.09 -0.55 8.46 8.15 1u1iB1 SER 677 HA -0.04 0.08 0.45 -0.75 4.49 4.22 1u1iB1 SER 677 HB2 -0.04 -0.03 -0.08 -0.04 3.95 3.76 1u1iB1 SER 677 HB3 -0.04 0.06 -0.12 -0.04 3.93 3.79 1u1iB1 LYS 678 H -0.04 0.24 -0.73 -0.55 8.42 7.33 1u1iB1 LYS 678 HA -0.09 0.04 0.57 -0.75 4.32 4.09 1u1iB1 LYS 678 HB2 -0.04 0.06 0.02 -0.04 1.87 1.88 1u1iB1 LYS 678 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.82 1u1iB1 LYS 678 HG2 -0.06 -0.07 -0.00 -0.04 1.46 1.29 1u1iB1 LYS 678 HG3 -0.07 -0.01 -0.10 -0.04 1.46 1.24 1u1iB1 LYS 678 HD2 -0.02 0.03 -0.21 -0.04 1.69 1.45 1u1iB1 LYS 678 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 1u1iB1 LYS 678 HE2 -0.03 -0.09 -0.10 -0.04 2.99 2.74 1u1iB1 LYS 678 HE3 -0.06 -0.04 -0.11 -0.04 2.99 2.75 1u1iB1 ASP 679 H -0.07 0.21 -0.54 -0.55 8.40 7.45 1u1iB1 ASP 679 HA -0.10 0.09 0.79 -0.75 4.63 4.66 1u1iB1 ASP 679 HB2 -0.04 0.30 -0.13 -0.04 2.71 2.80 1u1iB1 ASP 679 HB3 -0.05 -0.02 0.05 -0.04 2.70 2.65 1u1iB1 LYS 680 H -0.05 0.62 0.25 -0.55 8.42 8.67 1u1iB1 LYS 680 HA -0.04 0.02 0.35 -0.75 4.32 3.90 1u1iB1 LYS 680 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.92 1u1iB1 LYS 680 HB3 -0.04 0.08 0.10 -0.04 1.79 1.88 1u1iB1 LYS 680 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.40 1u1iB1 LYS 680 HG3 -0.03 0.05 -0.13 -0.04 1.46 1.30 1u1iB1 LYS 680 HD2 -0.03 -0.04 0.14 -0.04 1.69 1.72 1u1iB1 LYS 680 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1u1iB1 LYS 680 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1u1iB1 LYS 680 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.98 1u1iB1 VAL 681 H -0.09 0.07 -0.53 -0.55 8.24 7.13 1u1iB1 VAL 681 HA -0.08 0.14 0.28 -0.75 4.13 3.72 1u1iB1 VAL 681 HB -0.19 -0.07 -0.13 -0.04 2.12 1.69 1u1iB1 VAL 681 HG13 -0.20 -0.01 -0.28 -0.04 0.97 0.44 1u1iB1 VAL 681 HG23 -0.12 0.06 0.05 -0.04 0.95 0.89 1u1iB1 LEU 682 H -0.16 0.22 -0.19 -0.55 8.37 7.69 1u1iB1 LEU 682 HA -0.11 -0.01 0.20 -0.75 4.35 3.67 1u1iB1 LEU 682 HB2 -0.13 0.09 0.06 -0.04 1.64 1.62 1u1iB1 LEU 682 HB3 -0.02 0.09 -0.07 -0.04 1.64 1.60 1u1iB1 LEU 682 HG 0.00 -0.00 -0.07 -0.04 1.64 1.53 1u1iB1 LEU 682 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.15 1u1iB1 LEU 682 HD23 0.06 0.00 -0.12 -0.04 0.89 0.80 1u1iB1 GLU 683 H -0.03 0.19 -0.14 -0.55 8.60 8.07 1u1iB1 GLU 683 HA 0.03 0.29 0.44 -0.75 4.29 4.30 1u1iB1 GLU 683 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.02 1u1iB1 GLU 683 HB3 0.02 -0.01 0.02 -0.04 1.99 1.99 1u1iB1 GLU 683 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 1u1iB1 GLU 683 HG3 -0.02 0.15 0.11 -0.04 2.34 2.53 1u1iB1 LYS 684 H -0.03 0.45 -0.17 -0.55 8.42 8.12 1u1iB1 LYS 684 HA -0.01 0.01 0.42 -0.75 4.32 3.98 1u1iB1 LYS 684 HB2 -0.03 0.11 0.11 -0.04 1.87 2.02 1u1iB1 LYS 684 HB3 -0.03 0.05 0.11 -0.04 1.79 1.89 1u1iB1 LYS 684 HG2 -0.01 0.01 0.15 -0.04 1.46 1.56 1u1iB1 LYS 684 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.38 1u1iB1 LYS 684 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 1u1iB1 LYS 684 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1u1iB1 LYS 684 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 1u1iB1 LYS 684 HE3 -0.02 0.05 0.09 -0.04 2.99 3.07 1u1iB1 MET 685 H -0.01 0.20 -0.63 -0.55 8.47 7.48 1u1iB1 MET 685 HA 0.00 0.09 0.89 -0.75 4.52 4.75 1u1iB1 MET 685 HB2 -0.03 0.02 -0.17 -0.04 2.15 1.93 1u1iB1 MET 685 HB3 -0.03 0.10 -0.05 -0.04 2.03 2.00 1u1iB1 MET 685 HG2 -0.00 -0.01 -0.25 -0.04 2.63 2.33 1u1iB1 MET 685 HG3 0.01 -0.07 0.10 -0.04 2.56 2.55 1u1iB1 MET 685 HE3 -0.10 0.01 -0.26 -0.04 2.10 1.72 1u1iB1 LEU 686 H 0.02 0.19 0.20 -0.55 8.37 8.23 1u1iB1 LEU 686 HA 0.03 0.16 0.80 -0.75 4.35 4.59 1u1iB1 LEU 686 HB2 0.09 0.18 0.23 -0.04 1.64 2.11 1u1iB1 LEU 686 HB3 0.16 -0.07 0.04 -0.04 1.64 1.72 1u1iB1 LEU 686 HG 0.07 0.09 -0.03 -0.04 1.64 1.72 1u1iB1 LEU 686 HD13 0.20 -0.01 -0.06 -0.04 0.93 1.01 1u1iB1 LEU 686 HD23 0.10 0.02 -0.26 -0.04 0.89 0.71 1u1iB1 GLY 687 H 0.00 0.37 0.24 -0.55 8.43 8.50 1u1iB1 GLY 687 HA2 -0.04 0.03 0.37 -0.51 4.01 3.87 1u1iB1 GLY 687 HA3 -0.12 0.16 0.78 -0.51 4.01 4.31 1u1iB1 TYR 688 H 0.07 0.01 -0.19 -0.55 8.29 7.64 1u1iB1 TYR 688 HA 0.02 0.13 0.68 -0.75 4.56 4.63 1u1iB1 TYR 688 HB2 0.03 -0.05 0.03 -0.04 3.06 3.03 1u1iB1 TYR 688 HB3 0.03 0.06 -0.10 -0.04 2.98 2.94 1u1iB1 TYR 688 HD2 0.03 -0.02 0.00 -0.04 7.15 7.12 1u1iB1 TYR 688 HE2 0.03 0.08 -0.05 -0.04 6.85 6.87 1u1iB1 SER 689 H 0.17 0.16 0.05 -0.55 8.46 8.30 1u1iB1 SER 689 HA 0.07 0.17 0.93 -0.75 4.49 4.90 1u1iB1 SER 689 HB2 0.07 -0.02 0.12 -0.04 3.95 4.07 1u1iB1 SER 689 HB3 0.05 0.02 0.20 -0.04 3.93 4.15 1u1iB1 PRO 690 HA 0.05 0.11 0.44 -0.51 4.44 4.53 1u1iB1 PRO 690 HB2 0.11 -0.11 -0.35 -0.04 2.28 1.89 1u1iB1 PRO 690 HB3 0.05 0.16 -0.51 -0.04 2.02 1.68 1u1iB1 PRO 690 HG2 0.11 -0.07 -0.20 -0.04 2.03 1.83 1u1iB1 PRO 690 HG3 0.04 0.18 -0.10 -0.04 2.03 2.12 1u1iB1 PRO 690 HD2 0.07 0.03 -0.04 -0.04 3.68 3.70 1u1iB1 PRO 690 HD3 0.12 0.23 -0.83 -0.04 3.65 3.14 1u1iB1 TYR 691 H 0.18 0.61 0.39 -0.55 8.29 8.92 1u1iB1 TYR 691 HA 0.04 0.10 0.76 -0.75 4.56 4.72 1u1iB1 TYR 691 HB2 0.03 0.02 0.16 -0.04 3.06 3.23 1u1iB1 TYR 691 HB3 0.05 -0.03 0.25 -0.04 2.98 3.21 1u1iB1 TYR 691 HD2 0.06 -0.02 -0.03 -0.04 7.15 7.12 1u1iB1 TYR 691 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 1u1iB1 SER 692 H -0.26 0.25 0.21 -0.55 8.46 8.11 1u1iB1 SER 692 HA 0.00 0.25 1.25 -0.75 4.49 5.23 1u1iB1 SER 692 HB2 -0.01 0.02 -0.14 -0.04 3.95 3.78 1u1iB1 SER 692 HB3 -0.08 -0.01 0.05 -0.04 3.93 3.85 1u1iB1 ILE 693 H 0.04 0.53 0.33 -0.55 8.25 8.61 1u1iB1 ILE 693 HA -0.07 0.18 0.89 -0.75 4.18 4.43 1u1iB1 ILE 693 HB 0.10 -0.07 0.12 -0.04 1.89 2.01 1u1iB1 ILE 693 HG12 -0.32 0.06 -0.36 -0.04 1.49 0.83 1u1iB1 ILE 693 HG13 0.13 0.04 -0.02 -0.04 1.21 1.31 1u1iB1 ILE 693 HG23 0.05 0.01 -0.02 -0.04 0.93 0.93 1u1iB1 ILE 693 HD13 0.28 -0.01 -0.04 -0.04 0.88 1.07 1u1iB1 THR 694 H 0.01 0.26 0.10 -0.55 8.28 8.09 1u1iB1 THR 694 HA 0.07 0.12 0.95 -0.75 4.39 4.77 1u1iB1 THR 694 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 1u1iB1 THR 694 HG23 -0.01 -0.04 -0.10 -0.04 1.22 1.03 1u1iB1 GLU 695 H 0.08 0.72 0.39 -0.55 8.60 9.25 1u1iB1 GLU 695 HA 0.02 0.14 0.90 -0.75 4.29 4.60 1u1iB1 GLU 695 HB2 0.16 -0.03 -0.12 -0.04 2.09 2.06 1u1iB1 GLU 695 HB3 0.17 -0.02 0.04 -0.04 1.99 2.15 1u1iB1 GLU 695 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1u1iB1 GLU 695 HG3 0.07 0.03 0.09 -0.04 2.34 2.49 1u1iB1 ILE 696 H -0.04 0.27 0.21 -0.55 8.25 8.14 1u1iB1 ILE 696 HA -0.18 0.27 1.11 -0.75 4.18 4.62 1u1iB1 ILE 696 HB -0.02 0.02 0.10 -0.04 1.89 1.95 1u1iB1 ILE 696 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.29 1u1iB1 ILE 696 HG13 -0.03 -0.01 -0.49 -0.04 1.21 0.64 1u1iB1 ILE 696 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.65 1u1iB1 ILE 696 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.74 1u1iB1 GLN 697 H -0.17 0.77 0.47 -0.55 8.47 9.00 1u1iB1 GLN 697 HA 0.05 0.20 1.13 -0.75 4.36 4.99 1u1iB1 GLN 697 HB2 0.02 0.00 0.07 -0.04 2.15 2.19 1u1iB1 GLN 697 HB3 0.12 0.05 0.12 -0.04 2.02 2.27 1u1iB1 GLN 697 HG2 -0.24 -0.11 -0.41 -0.04 2.40 1.60 1u1iB1 GLN 697 HG3 0.23 0.00 -0.07 -0.04 2.39 2.51 1u1iB1 GLN 697 HE21 0.07 0.01 0.08 -0.04 6.97 7.09 1u1iB1 GLN 697 HE22 0.11 -0.02 0.08 -0.04 7.69 7.82 1u1iB1 TYR 698 H 0.22 0.16 0.19 -0.55 8.29 8.30 1u1iB1 TYR 698 HA 0.07 0.07 0.53 -0.75 4.56 4.48 1u1iB1 TYR 698 HB2 0.03 0.07 0.14 -0.04 3.06 3.26 1u1iB1 TYR 698 HB3 0.05 0.01 0.08 -0.04 2.98 3.08 1u1iB1 TYR 698 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 1u1iB1 TYR 698 HE2 -0.01 -0.08 -0.10 -0.04 6.85 6.62 1u1iB1 PHE 699 H -0.29 0.30 0.18 -0.55 8.34 7.98 1u1iB1 PHE 699 HA -0.20 0.07 0.46 -0.75 4.62 4.20 1u1iB1 PHE 699 HB2 -0.02 0.22 -0.19 -0.04 3.15 3.12 1u1iB1 PHE 699 HB3 -0.05 -0.06 0.04 -0.04 3.06 2.96 1u1iB1 PHE 699 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.17 1u1iB1 PHE 699 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 1u1iB1 PHE 699 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1u1iB1 PRO 700 HA -0.37 0.06 0.33 -0.51 4.44 3.95 1u1iB1 PRO 700 HB2 -0.19 0.08 -0.01 -0.04 2.28 2.12 1u1iB1 PRO 700 HB3 -0.28 0.03 0.13 -0.04 2.02 1.86 1u1iB1 PRO 700 HG2 -0.28 0.07 0.07 -0.04 2.03 1.85 1u1iB1 PRO 700 HG3 -0.30 0.08 0.07 -0.04 2.03 1.84 1u1iB1 PRO 700 HD2 -0.46 0.16 0.14 -0.04 3.68 3.48 1u1iB1 PRO 700 HD3 -0.77 0.14 0.09 -0.04 3.65 3.07 1u1iB1 SER 701 H -0.27 0.10 -0.39 -0.55 8.46 7.35 1u1iB1 SER 701 HA -0.07 0.09 0.38 -0.75 4.49 4.14 1u1iB1 SER 701 HB2 -0.14 0.01 0.06 -0.04 3.95 3.84 1u1iB1 SER 701 HB3 -0.32 -0.04 0.01 -0.04 3.93 3.54 1u1iB1 LEU 702 H 0.12 0.60 -0.30 -0.55 8.37 8.24 1u1iB1 LEU 702 HA 0.06 0.21 0.72 -0.75 4.35 4.59 1u1iB1 LEU 702 HB2 0.13 0.04 -0.09 -0.04 1.64 1.68 1u1iB1 LEU 702 HB3 0.04 0.09 -0.12 -0.04 1.64 1.61 1u1iB1 LEU 702 HG 0.23 -0.09 -0.18 -0.04 1.64 1.57 1u1iB1 LEU 702 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 1u1iB1 LEU 702 HD23 0.00 0.05 0.01 -0.04 0.89 0.92 1u1iB1 VAL 703 H 0.00 0.34 -0.27 -0.55 8.24 7.76 1u1iB1 VAL 703 HA 0.02 0.28 0.14 -0.75 4.13 3.82 1u1iB1 VAL 703 HB -0.04 -0.00 0.17 -0.04 2.12 2.20 1u1iB1 VAL 703 HG13 0.01 -0.03 0.10 -0.04 0.97 1.01 1u1iB1 VAL 703 HG23 -0.03 0.09 -0.16 -0.04 0.95 0.80 1u1iB1 ASP 704 H -0.03 0.20 0.19 -0.55 8.40 8.21 1u1iB1 ASP 704 HA 0.04 -0.10 0.47 -0.75 4.63 4.29 1u1iB1 ASP 704 HB2 -0.07 0.03 0.20 -0.04 2.71 2.83 1u1iB1 ASP 704 HB3 -0.12 0.15 0.11 -0.04 2.70 2.80 1u1iB1 ASN 705 H -0.03 0.42 -0.06 -0.55 8.53 8.32 1u1iB1 ASN 705 HA -0.01 -0.03 0.55 -0.75 4.76 4.52 1u1iB1 ASN 705 HB2 -0.05 -0.09 0.08 -0.04 2.88 2.78 1u1iB1 ASN 705 HB3 -0.03 0.24 0.21 -0.04 2.79 3.17 1u1iB1 ASN 705 HD21 -0.10 -0.13 -0.04 -0.04 7.03 6.71 1u1iB1 ASN 705 HD22 -0.06 0.58 -0.10 -0.04 7.74 8.12 1u1iB1 LYS 706 H 0.06 0.33 0.54 -0.55 8.42 8.80 1u1iB1 LYS 706 HA 0.06 0.16 0.58 -0.75 4.32 4.37 1u1iB1 LYS 706 HB2 0.11 -0.09 0.25 -0.04 1.87 2.11 1u1iB1 LYS 706 HB3 0.20 -0.05 0.05 -0.04 1.79 1.96 1u1iB1 LYS 706 HG2 0.11 -0.00 -0.08 -0.04 1.46 1.44 1u1iB1 LYS 706 HG3 0.08 0.05 -0.07 -0.04 1.46 1.47 1u1iB1 LYS 706 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.62 1u1iB1 LYS 706 HD3 0.11 -0.06 0.03 -0.04 1.68 1.71 1u1iB1 LYS 706 HE2 0.05 -0.08 -0.03 -0.04 2.99 2.89 1u1iB1 LYS 706 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 1u1iB1 THR 707 H 0.04 0.46 0.41 -0.55 8.28 8.65 1u1iB1 THR 707 HA 0.02 0.36 1.14 -0.75 4.39 5.15 1u1iB1 THR 707 HB -0.05 -0.02 0.22 -0.04 4.32 4.44 1u1iB1 THR 707 HG23 -0.27 -0.02 -0.13 -0.04 1.22 0.76 1u1iB1 ALA 708 H 0.12 0.46 0.36 -0.55 8.40 8.80 1u1iB1 ALA 708 HA 0.10 0.28 1.01 -0.75 4.34 4.98 1u1iB1 ALA 708 HB3 0.17 -0.04 0.05 -0.04 1.41 1.54 1u1iB1 PHE 709 H 0.24 0.56 0.32 -0.55 8.34 8.91 1u1iB1 PHE 709 HA -0.01 0.20 1.09 -0.75 4.62 5.14 1u1iB1 PHE 709 HB2 0.17 0.07 0.29 -0.04 3.15 3.64 1u1iB1 PHE 709 HB3 0.03 -0.01 0.09 -0.04 3.06 3.14 1u1iB1 PHE 709 HD2 0.05 0.07 -0.02 -0.04 7.28 7.34 1u1iB1 PHE 709 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 1u1iB1 PHE 709 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.17 1u1iB1 ASP 710 H -0.36 0.44 0.31 -0.55 8.40 8.24 1u1iB1 ASP 710 HA 0.07 0.50 1.40 -0.75 4.63 5.84 1u1iB1 ASP 710 HB2 -1.21 -0.05 0.02 -0.04 2.71 1.43 1u1iB1 ASP 710 HB3 0.12 0.02 0.09 -0.04 2.70 2.88 1u1iB1 PHE 711 H -0.04 0.35 0.44 -0.55 8.34 8.53 1u1iB1 PHE 711 HA -0.35 0.33 0.99 -0.75 4.62 4.84 1u1iB1 PHE 711 HB2 -0.15 0.03 -0.10 -0.04 3.15 2.89 1u1iB1 PHE 711 HB3 -0.12 -0.05 0.10 -0.04 3.06 2.95 1u1iB1 PHE 711 HD2 -0.60 0.01 -0.09 -0.04 7.28 6.56 1u1iB1 PHE 711 HE2 -0.52 -0.03 -0.08 -0.04 7.38 6.71 1u1iB1 PHE 711 HZ -0.46 0.00 -0.08 -0.04 7.32 6.74 1u1iB1 VAL 712 H -0.61 0.55 0.37 -0.55 8.24 8.00 1u1iB1 VAL 712 HA -0.56 0.36 1.26 -0.75 4.13 4.44 1u1iB1 VAL 712 HB -0.25 -0.02 0.12 -0.04 2.12 1.93 1u1iB1 VAL 712 HG13 -0.44 0.00 -0.17 -0.04 0.97 0.32 1u1iB1 VAL 712 HG23 -1.65 -0.00 -0.13 -0.04 0.95 -0.88 1u1iB1 HIS 713 H -0.25 0.66 0.33 -0.55 8.41 8.62 1u1iB1 HIS 713 HA -0.46 0.25 0.97 -0.75 4.63 4.64 1u1iB1 HIS 713 HB2 -0.27 0.01 0.08 -0.04 3.26 3.05 1u1iB1 HIS 713 HB3 -0.13 -0.11 0.28 -0.04 3.20 3.19 1u1iB1 HIS 713 HD2 -0.24 0.27 0.13 -0.04 6.97 7.09 1u1iB1 HIS 713 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.65 1u1iB1 PHE 714 H -0.40 0.45 0.28 -0.55 8.34 8.11 1u1iB1 PHE 714 HA -0.29 0.10 1.15 -0.75 4.62 4.83 1u1iB1 PHE 714 HB2 -0.45 0.16 -0.10 -0.04 3.15 2.72 1u1iB1 PHE 714 HB3 -0.69 -0.10 -0.22 -0.04 3.06 2.01 1u1iB1 PHE 714 HD2 -0.18 0.08 -0.27 -0.04 7.28 6.86 1u1iB1 PHE 714 HE2 0.11 0.02 -0.25 -0.04 7.38 7.22 1u1iB1 PHE 714 HZ 0.12 0.00 -0.09 -0.04 7.32 7.32 1u1iB1 LYS 715 H -0.07 0.52 0.33 -0.55 8.42 8.65 1u1iB1 LYS 715 HA -0.15 0.20 0.73 -0.75 4.32 4.35 1u1iB1 LYS 715 HB2 -0.15 -0.06 0.01 -0.04 1.87 1.64 1u1iB1 LYS 715 HB3 -0.07 -0.02 0.11 -0.04 1.79 1.76 1u1iB1 LYS 715 HG2 -0.03 0.13 -0.23 -0.04 1.46 1.29 1u1iB1 LYS 715 HG3 -0.09 0.10 -0.40 -0.04 1.46 1.03 1u1iB1 LYS 715 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1u1iB1 LYS 715 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1u1iB1 LYS 715 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1u1iB1 LYS 715 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1u1iB1 GLY 716 H -0.01 0.66 0.09 -0.55 8.43 8.62 1u1iB1 GLY 716 HA2 0.16 0.20 0.74 -0.51 4.01 4.60 1u1iB1 GLY 716 HA3 0.12 -0.06 0.38 -0.51 4.01 3.94 1u1iB1 PHE 717 H 0.25 0.12 0.14 -0.55 8.34 8.29 1u1iB1 PHE 717 HA 0.03 0.17 0.35 -0.75 4.62 4.41 1u1iB1 PHE 717 HB2 0.03 0.05 0.20 -0.04 3.15 3.39 1u1iB1 PHE 717 HB3 0.02 -0.27 0.27 -0.04 3.06 3.04 1u1iB1 PHE 717 HD2 0.02 0.00 0.05 -0.04 7.28 7.31 1u1iB1 PHE 717 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1u1iB1 PHE 717 HZ 0.01 0.00 -0.00 -0.04 7.32 7.30 1u1iB1 LEU 718 H 0.14 0.10 0.08 -0.55 8.37 8.14 1u1iB1 LEU 718 HA -0.25 0.20 0.48 -0.75 4.35 4.02 1u1iB1 LEU 718 HB2 0.01 -0.05 0.16 -0.04 1.64 1.72 1u1iB1 LEU 718 HB3 -0.07 0.04 0.23 -0.04 1.64 1.81 1u1iB1 LEU 718 HG -0.62 -0.03 -0.01 -0.04 1.64 0.94 1u1iB1 LEU 718 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 1u1iB1 LEU 718 HD23 -0.20 0.02 0.03 -0.04 0.89 0.70 1u1iB1 GLY 719 H -0.03 0.59 -0.91 -0.55 8.43 7.53 1u1iB1 GLY 719 HA2 -0.04 0.11 0.19 -0.51 4.01 3.75 1u1iB1 GLY 719 HA3 -0.04 0.10 0.54 -0.51 4.01 4.10 1u1iB1 LYS 720 H 0.02 -0.08 -0.47 -0.55 8.42 7.33 1u1iB1 LYS 720 HA -0.03 0.08 0.32 -0.75 4.32 3.94 1u1iB1 LYS 720 HB2 0.04 -0.08 0.02 -0.04 1.87 1.81 1u1iB1 LYS 720 HB3 0.02 -0.08 0.04 -0.04 1.79 1.73 1u1iB1 LYS 720 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 1u1iB1 LYS 720 HG3 -0.02 0.11 -0.13 -0.04 1.46 1.38 1u1iB1 LYS 720 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 1u1iB1 LYS 720 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1u1iB1 LYS 720 HE2 -0.04 0.58 0.13 -0.04 2.99 3.62 1u1iB1 LYS 720 HE3 -0.02 -0.09 0.10 -0.04 2.99 2.94 1u1iB1 LEU 721 H -0.08 0.13 0.26 -0.55 8.37 8.13 1u1iB1 LEU 721 HA -0.27 0.25 0.78 -0.75 4.35 4.35 1u1iB1 LEU 721 HB2 -0.10 -0.04 0.11 -0.04 1.64 1.57 1u1iB1 LEU 721 HB3 -0.35 -0.01 0.01 -0.04 1.64 1.24 1u1iB1 LEU 721 HG -0.18 0.11 -0.02 -0.04 1.64 1.51 1u1iB1 LEU 721 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1u1iB1 LEU 721 HD23 -0.52 -0.00 -0.19 -0.04 0.89 0.14 1u1iB1 MET 722 H -0.47 0.36 0.32 -0.55 8.47 8.14 1u1iB1 MET 722 HA -0.15 0.08 0.72 -0.75 4.52 4.42 1u1iB1 MET 722 HB2 -1.05 0.09 -0.00 -0.04 2.15 1.15 1u1iB1 MET 722 HB3 -0.31 -0.01 0.10 -0.04 2.03 1.77 1u1iB1 MET 722 HG2 -0.08 -0.02 -0.05 -0.04 2.63 2.45 1u1iB1 MET 722 HG3 -0.16 0.04 -0.84 -0.04 2.56 1.56 1u1iB1 MET 722 HE3 -0.06 0.03 -0.07 -0.04 2.10 1.96 1u1iB1 LYS 723 H -0.02 0.17 0.21 -0.55 8.42 8.22 1u1iB1 LYS 723 HA -0.20 0.45 1.53 -0.75 4.32 5.34 1u1iB1 LYS 723 HB2 0.08 -0.04 0.00 -0.04 1.87 1.87 1u1iB1 LYS 723 HB3 -0.13 -0.07 0.14 -0.04 1.79 1.69 1u1iB1 LYS 723 HG2 0.06 0.01 -0.09 -0.04 1.46 1.40 1u1iB1 LYS 723 HG3 0.04 -0.10 -0.64 -0.04 1.46 0.73 1u1iB1 LYS 723 HD2 0.13 -0.02 -0.08 -0.04 1.69 1.68 1u1iB1 LYS 723 HD3 0.23 -0.01 -0.07 -0.04 1.68 1.79 1u1iB1 LYS 723 HE2 0.03 0.00 -0.08 -0.04 2.99 2.91 1u1iB1 LYS 723 HE3 0.05 0.01 -0.10 -0.04 2.99 2.90 1u1iB1 PHE 724 H -0.32 0.26 0.26 -0.55 8.34 7.99 1u1iB1 PHE 724 HA 0.17 0.12 0.90 -0.75 4.62 5.05 1u1iB1 PHE 724 HB2 0.34 0.08 -0.19 -0.04 3.15 3.34 1u1iB1 PHE 724 HB3 0.00 -0.06 0.11 -0.04 3.06 3.08 1u1iB1 PHE 724 HD2 0.12 -0.04 -0.02 -0.04 7.28 7.30 1u1iB1 PHE 724 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.29 1u1iB1 PHE 724 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.21 1u1iB1 TYR 725 H -0.05 0.17 0.20 -0.55 8.29 8.06 1u1iB1 TYR 725 HA -0.17 0.37 1.25 -0.75 4.56 5.26 1u1iB1 TYR 725 HB2 -0.07 -0.02 0.02 -0.04 3.06 2.95 1u1iB1 TYR 725 HB3 -0.05 0.05 0.23 -0.04 2.98 3.17 1u1iB1 TYR 725 HD2 0.00 0.02 -0.01 -0.04 7.15 7.12 1u1iB1 TYR 725 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.64 1u1iB1 PHE 726 H -0.13 0.44 0.35 -0.55 8.34 8.44 1u1iB1 PHE 726 HA -0.04 0.03 0.39 -0.75 4.62 4.25 1u1iB1 PHE 726 HB2 0.05 -0.03 0.10 -0.04 3.15 3.23 1u1iB1 PHE 726 HB3 -0.22 0.31 0.18 -0.04 3.06 3.28 1u1iB1 PHE 726 HD2 -0.05 0.03 -0.45 -0.04 7.28 6.78 1u1iB1 PHE 726 HE2 0.16 -0.03 -0.20 -0.04 7.38 7.28 1u1iB1 PHE 726 HZ 0.54 -0.02 -0.19 -0.04 7.32 7.62 1u1iB1 ILE 727 H 0.20 0.24 0.19 -0.55 8.25 8.33 1u1iB1 ILE 727 HA -0.06 0.31 1.14 -0.75 4.18 4.81 1u1iB1 ILE 727 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 1u1iB1 ILE 727 HG12 -0.04 0.07 -0.02 -0.04 1.49 1.46 1u1iB1 ILE 727 HG13 0.03 -0.17 -0.54 -0.04 1.21 0.50 1u1iB1 ILE 727 HG23 -0.39 0.02 -0.12 -0.04 0.93 0.40 1u1iB1 ILE 727 HD13 0.05 0.00 -0.04 -0.04 0.88 0.86 1u1iB1 TRP 728 H 0.15 0.59 0.29 -0.55 7.97 8.45 1u1iB1 TRP 728 HA 0.03 0.18 0.86 -0.75 4.62 4.93 1u1iB1 TRP 728 HB2 0.16 0.04 0.00 -0.04 3.23 3.39 1u1iB1 TRP 728 HB3 0.01 -0.16 0.28 -0.04 3.23 3.32 1u1iB1 TRP 728 HD1 -0.00 -0.03 -0.10 -0.04 7.22 7.05 1u1iB1 TRP 728 HE1 0.02 -0.05 -0.15 -0.04 10.20 9.97 1u1iB1 TRP 728 HE3 0.06 0.02 -0.08 -0.04 7.59 7.55 1u1iB1 TRP 728 HZ2 0.01 -0.04 -0.17 -0.04 7.44 7.20 1u1iB1 TRP 728 HZ3 -0.00 0.04 -0.07 -0.04 7.13 7.06 1u1iB1 TRP 728 HH2 -0.00 0.05 -0.10 -0.04 7.19 7.10 1u1iB1 ASP 729 H -0.31 0.27 0.11 -0.55 8.40 7.91 1u1iB1 ASP 729 HA -0.23 0.27 1.17 -0.75 4.63 5.09 1u1iB1 ASP 729 HB2 -0.16 -0.00 0.01 -0.04 2.71 2.52 1u1iB1 ASP 729 HB3 -0.19 -0.01 0.17 -0.04 2.70 2.63 1u1iB1 ALA 730 H -0.24 0.62 0.20 -0.55 8.40 8.43 1u1iB1 ALA 730 HA -0.24 0.09 0.54 -0.75 4.34 3.98 1u1iB1 ALA 730 HB3 -0.58 0.03 -0.15 -0.04 1.41 0.66 1u1iB1 ILE 731 H -0.05 0.21 0.14 -0.55 8.25 7.99 1u1iB1 ILE 731 HA 0.00 0.14 0.76 -0.75 4.18 4.33 1u1iB1 ILE 731 HB 0.05 0.01 0.13 -0.04 1.89 2.04 1u1iB1 ILE 731 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.37 1u1iB1 ILE 731 HG13 0.01 0.10 0.02 -0.04 1.21 1.30 1u1iB1 ILE 731 HG23 0.00 -0.07 -0.14 -0.04 0.93 0.68 1u1iB1 ILE 731 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 1u1iB1 ASP 732 H 0.07 0.44 0.26 -0.55 8.40 8.63 1u1iB1 ASP 732 HA 0.16 0.09 0.44 -0.75 4.63 4.56 1u1iB1 ASP 732 HB2 0.07 0.02 0.32 -0.04 2.71 3.08 1u1iB1 ASP 732 HB3 0.09 -0.02 0.05 -0.04 2.70 2.78 1u1iB1 ALA 733 H 0.06 0.08 -0.02 -0.55 8.40 7.97 1u1iB1 ALA 733 HA 0.05 -0.01 0.28 -0.75 4.34 3.90 1u1iB1 ALA 733 HB3 0.14 0.03 -0.03 -0.04 1.41 1.51 1u1iB1 ILE 734 H 0.12 0.08 -0.46 -0.55 8.25 7.44 1u1iB1 ILE 734 HA 0.10 0.09 0.28 -0.75 4.18 3.89 1u1iB1 ILE 734 HB 0.10 0.00 0.08 -0.04 1.89 2.03 1u1iB1 ILE 734 HG12 0.18 -0.09 0.04 -0.04 1.49 1.58 1u1iB1 ILE 734 HG13 0.13 0.12 0.04 -0.04 1.21 1.45 1u1iB1 ILE 734 HG23 0.07 0.03 -0.22 -0.04 0.93 0.77 1u1iB1 ILE 734 HD13 0.22 -0.01 -0.07 -0.04 0.88 0.97 1u1iB1 VAL 735 H 0.12 0.32 -0.03 -0.55 8.24 8.10 1u1iB1 VAL 735 HA 0.11 0.16 0.59 -0.75 4.13 4.23 1u1iB1 VAL 735 HB 0.17 0.03 -0.07 -0.04 2.12 2.21 1u1iB1 VAL 735 HG13 0.22 -0.00 -0.04 -0.04 0.97 1.12 1u1iB1 VAL 735 HG23 0.22 0.03 0.08 -0.04 0.95 1.24 1u1iB1 ALA 736 H 0.11 0.27 -0.15 -0.55 8.40 8.08 1u1iB1 ALA 736 HA 0.24 0.16 0.51 -0.75 4.34 4.49 1u1iB1 ALA 736 HB3 0.10 -0.03 -0.01 -0.04 1.41 1.43 1u1iB1 ALA 737 H -0.01 0.50 0.00 -0.55 8.40 8.35 1u1iB1 ALA 737 HA -0.15 -0.03 0.36 -0.75 4.34 3.76 1u1iB1 ALA 737 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 1u1iB1 PRO 738 HA 0.02 0.04 0.30 -0.51 4.44 4.29 1u1iB1 PRO 738 HB2 0.11 0.31 0.00 -0.04 2.28 2.66 1u1iB1 PRO 738 HB3 0.08 0.02 -0.09 -0.04 2.02 1.99 1u1iB1 PRO 738 HG2 0.09 0.10 0.09 -0.04 2.03 2.26 1u1iB1 PRO 738 HG3 0.06 0.03 0.05 -0.04 2.03 2.12 1u1iB1 PRO 738 HD2 0.06 0.09 -0.83 -0.04 3.68 2.96 1u1iB1 PRO 738 HD3 0.03 0.20 -0.04 -0.04 3.65 3.80 1u1iB1 LEU 739 H 0.06 0.33 -0.40 -0.55 8.37 7.81 1u1iB1 LEU 739 HA 0.12 -0.05 0.41 -0.75 4.35 4.08 1u1iB1 LEU 739 HB2 0.23 0.13 0.09 -0.04 1.64 2.05 1u1iB1 LEU 739 HB3 0.26 -0.05 0.05 -0.04 1.64 1.85 1u1iB1 LEU 739 HG 0.16 0.22 0.20 -0.04 1.64 2.18 1u1iB1 LEU 739 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.98 1u1iB1 LEU 739 HD23 0.24 -0.04 -0.02 -0.04 0.89 1.02 1u1iB1 ILE 740 H -0.13 0.44 -0.36 -0.55 8.25 7.65 1u1iB1 ILE 740 HA -0.11 -0.02 0.28 -0.75 4.18 3.58 1u1iB1 ILE 740 HB -0.17 0.13 0.04 -0.04 1.89 1.84 1u1iB1 ILE 740 HG12 -0.30 0.16 0.01 -0.04 1.49 1.32 1u1iB1 ILE 740 HG13 -0.34 -0.14 -0.14 -0.04 1.21 0.55 1u1iB1 ILE 740 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1u1iB1 ILE 740 HD13 -0.90 -0.06 -0.18 -0.04 0.88 -0.30 1u1iB1 LEU 741 H -0.10 0.29 -0.18 -0.55 8.37 7.83 1u1iB1 LEU 741 HA -0.16 0.08 0.43 -0.75 4.35 3.95 1u1iB1 LEU 741 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 1u1iB1 LEU 741 HB3 -0.21 0.03 -0.02 -0.04 1.64 1.40 1u1iB1 LEU 741 HG -0.12 0.04 0.07 -0.04 1.64 1.59 1u1iB1 LEU 741 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1u1iB1 LEU 741 HD23 -0.54 -0.02 -0.10 -0.04 0.89 0.19 1u1iB1 ASP 742 H 0.03 0.52 0.00 -0.55 8.40 8.40 1u1iB1 ASP 742 HA 0.04 -0.00 0.36 -0.75 4.63 4.28 1u1iB1 ASP 742 HB2 -0.00 0.12 0.19 -0.04 2.71 2.98 1u1iB1 ASP 742 HB3 0.13 0.01 -0.03 -0.04 2.70 2.77 1u1iB1 ILE 743 H -0.15 0.82 -0.11 -0.55 8.25 8.26 1u1iB1 ILE 743 HA -0.22 -0.01 0.27 -0.75 4.18 3.47 1u1iB1 ILE 743 HB -0.03 0.08 0.03 -0.04 1.89 1.92 1u1iB1 ILE 743 HG12 -0.37 -0.02 -0.07 -0.04 1.49 0.99 1u1iB1 ILE 743 HG13 -0.44 0.10 0.03 -0.04 1.21 0.86 1u1iB1 ILE 743 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.70 1u1iB1 ILE 743 HD13 0.21 -0.04 -0.19 -0.04 0.88 0.82 1u1iB1 ALA 744 H 0.00 0.37 -0.55 -0.55 8.40 7.67 1u1iB1 ALA 744 HA 0.07 -0.04 0.29 -0.75 4.34 3.90 1u1iB1 ALA 744 HB3 0.09 0.07 0.11 -0.04 1.41 1.63 1u1iB1 ARG 745 H 0.04 0.68 0.05 -0.55 8.46 8.68 1u1iB1 ARG 745 HA -0.00 0.08 0.44 -0.75 4.34 4.10 1u1iB1 ARG 745 HB2 -0.16 -0.06 0.13 -0.04 1.90 1.77 1u1iB1 ARG 745 HB3 -0.18 0.03 0.02 -0.04 1.80 1.63 1u1iB1 ARG 745 HG2 -0.08 0.11 -0.05 -0.04 1.67 1.62 1u1iB1 ARG 745 HG3 0.07 0.08 -0.08 -0.04 1.67 1.70 1u1iB1 ARG 745 HD2 -0.05 -0.06 -0.16 -0.04 3.22 2.91 1u1iB1 ARG 745 HD3 0.02 -0.17 -0.16 -0.04 3.22 2.87 1u1iB1 PHE 746 H 0.08 0.85 -0.01 -0.55 8.34 8.71 1u1iB1 PHE 746 HA 0.22 0.01 0.34 -0.75 4.62 4.43 1u1iB1 PHE 746 HB2 -0.02 0.06 0.02 -0.04 3.15 3.16 1u1iB1 PHE 746 HB3 0.25 -0.04 0.01 -0.04 3.06 3.23 1u1iB1 PHE 746 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 1u1iB1 PHE 746 HE2 -0.44 -0.08 -0.08 -0.04 7.38 6.75 1u1iB1 PHE 746 HZ -2.39 -0.01 -0.11 -0.04 7.32 4.78 1u1iB1 LEU 747 H 0.18 0.35 -0.80 -0.55 8.37 7.55 1u1iB1 LEU 747 HA 0.23 0.01 0.57 -0.75 4.35 4.41 1u1iB1 LEU 747 HB2 0.12 0.26 0.13 -0.04 1.64 2.11 1u1iB1 LEU 747 HB3 0.12 -0.01 -0.15 -0.04 1.64 1.57 1u1iB1 LEU 747 HG 0.10 -0.03 -0.15 -0.04 1.64 1.52 1u1iB1 LEU 747 HD13 0.09 0.00 -0.30 -0.04 0.93 0.68 1u1iB1 LEU 747 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 1u1iB1 LEU 748 H 0.14 0.38 -0.01 -0.55 8.37 8.34 1u1iB1 LEU 748 HA 0.09 0.09 0.48 -0.75 4.35 4.26 1u1iB1 LEU 748 HB2 0.07 0.08 0.17 -0.04 1.64 1.91 1u1iB1 LEU 748 HB3 0.10 -0.02 0.12 -0.04 1.64 1.80 1u1iB1 LEU 748 HG 0.07 0.10 -0.02 -0.04 1.64 1.75 1u1iB1 LEU 748 HD13 0.05 -0.03 0.09 -0.04 0.93 0.99 1u1iB1 LEU 748 HD23 -0.01 -0.02 0.10 -0.04 0.89 0.91 1u1iB1 PHE 749 H 0.26 0.50 0.02 -0.55 8.34 8.58 1u1iB1 PHE 749 HA -0.08 0.05 0.44 -0.75 4.62 4.28 1u1iB1 PHE 749 HB2 0.01 0.02 0.08 -0.04 3.15 3.21 1u1iB1 PHE 749 HB3 0.19 0.03 0.07 -0.04 3.06 3.31 1u1iB1 PHE 749 HD2 -0.30 0.00 -0.05 -0.04 7.28 6.89 1u1iB1 PHE 749 HE2 -0.80 0.01 -0.12 -0.04 7.38 6.43 1u1iB1 PHE 749 HZ -0.63 0.07 -0.20 -0.04 7.32 6.52 1u1iB1 ALA 750 H 0.39 0.35 -0.34 -0.55 8.40 8.26 1u1iB1 ALA 750 HA -0.11 -0.02 0.29 -0.75 4.34 3.75 1u1iB1 ALA 750 HB3 0.49 0.03 0.05 -0.04 1.41 1.93 1u1iB1 LYS 751 H 0.08 0.27 -0.52 -0.55 8.42 7.69 1u1iB1 LYS 751 HA 0.03 0.16 0.57 -0.75 4.32 4.32 1u1iB1 LYS 751 HB2 0.07 0.07 0.18 -0.04 1.87 2.15 1u1iB1 LYS 751 HB3 0.05 0.09 0.17 -0.04 1.79 2.05 1u1iB1 LYS 751 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.39 1u1iB1 LYS 751 HG3 0.04 0.02 0.12 -0.04 1.46 1.60 1u1iB1 LYS 751 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1u1iB1 LYS 751 HD3 0.05 -0.00 0.04 -0.04 1.68 1.72 1u1iB1 LYS 751 HE2 0.02 0.05 0.08 -0.04 2.99 3.09 1u1iB1 LYS 751 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 1u1iB1 LYS 752 H -0.03 0.52 0.01 -0.55 8.42 8.37 1u1iB1 LYS 752 HA -0.01 0.03 0.55 -0.75 4.32 4.14 1u1iB1 LYS 752 HB2 -0.08 0.09 0.13 -0.04 1.87 1.97 1u1iB1 LYS 752 HB3 0.07 -0.09 0.13 -0.04 1.79 1.87 1u1iB1 LYS 752 HG2 0.05 0.00 0.10 -0.04 1.46 1.58 1u1iB1 LYS 752 HG3 0.12 -0.01 -0.02 -0.04 1.46 1.50 1u1iB1 LYS 752 HD2 0.21 -0.03 0.09 -0.04 1.69 1.91 1u1iB1 LYS 752 HD3 0.08 -0.06 0.10 -0.04 1.68 1.76 1u1iB1 LYS 752 HE2 0.04 -0.10 0.08 -0.04 2.99 2.97 1u1iB1 LYS 752 HE3 0.05 0.04 0.09 -0.04 2.99 3.13 1u1iB1 LYS 753 H -0.23 0.29 -0.45 -0.55 8.42 7.48 1u1iB1 LYS 753 HA -0.20 0.13 0.72 -0.75 4.32 4.22 1u1iB1 LYS 753 HB2 -0.50 -0.00 0.05 -0.04 1.87 1.37 1u1iB1 LYS 753 HB3 -0.39 -0.06 0.16 -0.04 1.79 1.46 1u1iB1 LYS 753 HG2 -1.04 0.13 -0.08 -0.04 1.46 0.44 1u1iB1 LYS 753 HG3 -1.24 -0.06 -0.05 -0.04 1.46 0.07 1u1iB1 LYS 753 HD2 -0.30 0.00 0.07 -0.04 1.69 1.42 1u1iB1 LYS 753 HD3 -0.26 0.07 -0.19 -0.04 1.68 1.26 1u1iB1 LYS 753 HE2 -0.41 -0.07 -0.08 -0.04 2.99 2.40 1u1iB1 LYS 753 HE3 -0.61 -0.04 -0.07 -0.04 2.99 2.23 1u1iB1 GLY 754 H -0.07 0.38 -0.47 -0.55 8.43 7.73 1u1iB1 GLY 754 HA2 -0.02 0.06 0.27 -0.51 4.01 3.82 1u1iB1 GLY 754 HA3 -0.03 -0.01 0.45 -0.51 4.01 3.91 1u1iB1 VAL 755 H -0.03 0.29 -0.26 -0.55 8.24 7.69 1u1iB1 VAL 755 HA 0.06 -0.07 0.45 -0.75 4.13 3.81 1u1iB1 VAL 755 HB 0.14 0.05 0.10 -0.04 2.12 2.37 1u1iB1 VAL 755 HG13 0.22 -0.03 -0.13 -0.04 0.97 0.99 1u1iB1 VAL 755 HG23 0.11 -0.03 0.00 -0.04 0.95 0.99 1u1iB1 LYS 756 H 0.04 0.06 0.18 -0.55 8.42 8.16 1u1iB1 LYS 756 HA 0.06 0.21 0.39 -0.75 4.32 4.21 1u1iB1 LYS 756 HB2 0.05 -0.13 -0.02 -0.04 1.87 1.72 1u1iB1 LYS 756 HB3 0.04 0.12 -0.24 -0.04 1.79 1.67 1u1iB1 LYS 756 HG2 0.03 0.14 0.04 -0.04 1.46 1.63 1u1iB1 LYS 756 HG3 0.03 -0.09 -0.07 -0.04 1.46 1.29 1u1iB1 LYS 756 HD2 0.03 -0.19 0.07 -0.04 1.69 1.56 1u1iB1 LYS 756 HD3 0.03 0.14 0.13 -0.04 1.68 1.93 1u1iB1 LYS 756 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 1u1iB1 LYS 756 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 1u1iB1 GLY 757 H 0.07 0.25 -0.15 -0.55 8.43 8.05 1u1iB1 GLY 757 HA2 0.08 -0.04 0.27 -0.51 4.01 3.81 1u1iB1 GLY 757 HA3 0.01 0.00 0.36 -0.51 4.01 3.87 1u1iB1 VAL 758 H -0.12 0.01 0.14 -0.55 8.24 7.72 1u1iB1 VAL 758 HA -0.68 0.14 0.35 -0.75 4.13 3.18 1u1iB1 VAL 758 HB -0.11 0.01 -0.01 -0.04 2.12 1.96 1u1iB1 VAL 758 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.59 1u1iB1 VAL 758 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.90 1u1iB1 VAL 759 H -0.23 0.26 0.24 -0.55 8.24 7.96 1u1iB1 VAL 759 HA -0.18 0.23 0.87 -0.75 4.13 4.30 1u1iB1 VAL 759 HB -0.18 -0.09 0.15 -0.04 2.12 1.97 1u1iB1 VAL 759 HG13 -0.61 -0.03 -0.02 -0.04 0.97 0.26 1u1iB1 VAL 759 HG23 -0.02 0.08 -0.10 -0.04 0.95 0.87 1u1iB1 LYS 760 H -0.14 0.34 -0.17 -0.55 8.42 7.90 1u1iB1 LYS 760 HA -0.10 0.13 0.25 -0.75 4.32 3.86 1u1iB1 LYS 760 HB2 -0.07 -0.03 0.02 -0.04 1.87 1.74 1u1iB1 LYS 760 HB3 -0.05 0.07 0.04 -0.04 1.79 1.81 1u1iB1 LYS 760 HG2 -0.04 0.27 0.10 -0.04 1.46 1.75 1u1iB1 LYS 760 HG3 -0.08 -0.12 -0.09 -0.04 1.46 1.13 1u1iB1 LYS 760 HD2 -0.06 0.20 -0.05 -0.04 1.69 1.74 1u1iB1 LYS 760 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 1u1iB1 LYS 760 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1u1iB1 LYS 760 HE3 -0.01 0.05 0.06 -0.04 2.99 3.04 1u1iB1 GLU 761 H -0.40 0.12 -0.39 -0.55 8.60 7.38 1u1iB1 GLU 761 HA -0.13 0.10 0.43 -0.75 4.29 3.93 1u1iB1 GLU 761 HB2 -1.32 0.03 -0.02 -0.04 2.09 0.74 1u1iB1 GLU 761 HB3 -0.16 0.10 0.05 -0.04 1.99 1.94 1u1iB1 GLU 761 HG2 0.22 0.03 0.05 -0.04 2.34 2.60 1u1iB1 GLU 761 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.26 1u1iB1 MET 762 H -0.30 0.69 -0.32 -0.55 8.47 7.99 1u1iB1 MET 762 HA -0.01 0.11 0.58 -0.75 4.52 4.44 1u1iB1 MET 762 HB2 -0.05 0.21 0.08 -0.04 2.15 2.34 1u1iB1 MET 762 HB3 0.24 -0.12 0.05 -0.04 2.03 2.16 1u1iB1 MET 762 HG2 -0.23 -0.01 -0.07 -0.04 2.63 2.29 1u1iB1 MET 762 HG3 -0.55 0.01 -0.06 -0.04 2.56 1.92 1u1iB1 MET 762 HE3 -0.07 -0.02 -0.06 -0.04 2.10 1.91 1u1iB1 ALA 763 H 0.00 0.38 -0.68 -0.55 8.40 7.56 1u1iB1 ALA 763 HA 0.24 -0.05 0.25 -0.75 4.34 4.03 1u1iB1 ALA 763 HB3 0.04 0.07 0.05 -0.04 1.41 1.52 1u1iB1 PHE 764 H 0.11 0.20 -0.55 -0.55 8.34 7.55 1u1iB1 PHE 764 HA -0.14 0.09 0.25 -0.75 4.62 4.07 1u1iB1 PHE 764 HB2 -0.14 0.15 -0.32 -0.04 3.15 2.80 1u1iB1 PHE 764 HB3 -0.44 0.01 -0.07 -0.04 3.06 2.51 1u1iB1 PHE 764 HD2 -0.70 0.02 -0.12 -0.04 7.28 6.44 1u1iB1 PHE 764 HE2 -0.24 -0.05 -0.06 -0.04 7.38 6.99 1u1iB1 PHE 764 HZ -0.25 -0.04 -0.05 -0.04 7.32 6.94 1u1iB1 PHE 765 H -0.04 0.48 -0.38 -0.55 8.34 7.84 1u1iB1 PHE 765 HA -0.60 0.15 0.69 -0.75 4.62 4.10 1u1iB1 PHE 765 HB2 -1.27 0.10 -0.04 -0.04 3.15 1.90 1u1iB1 PHE 765 HB3 -0.84 -0.13 0.03 -0.04 3.06 2.08 1u1iB1 PHE 765 HD2 -0.11 0.17 0.02 -0.04 7.28 7.31 1u1iB1 PHE 765 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.17 1u1iB1 PHE 765 HZ -0.01 -0.04 -0.10 -0.04 7.32 7.13 1u1iB1 PHE 766 H -0.10 0.68 -0.25 -0.55 8.34 8.13 1u1iB1 PHE 766 HA -0.17 -0.16 1.08 -0.75 4.62 4.61 1u1iB1 PHE 766 HB2 -0.06 0.08 -0.22 -0.04 3.15 2.91 1u1iB1 PHE 766 HB3 -0.10 0.17 -0.43 -0.04 3.06 2.66 1u1iB1 PHE 766 HD2 -0.09 0.03 -0.66 -0.04 7.28 6.51 1u1iB1 PHE 766 HE2 -0.01 -0.01 -0.24 -0.04 7.38 7.07 1u1iB1 PHE 766 HZ -0.01 0.02 -0.24 -0.04 7.32 7.05 1u1iB1 LYS 767 H 0.01 0.65 0.22 -0.55 8.42 8.76 1u1iB1 LYS 767 HA -0.06 0.22 0.83 -0.75 4.32 4.55 1u1iB1 LYS 767 HB2 -0.09 0.05 0.04 -0.04 1.87 1.83 1u1iB1 LYS 767 HB3 -0.11 -0.15 -0.10 -0.04 1.79 1.39 1u1iB1 LYS 767 HG2 -0.07 0.05 -0.16 -0.04 1.46 1.24 1u1iB1 LYS 767 HG3 -0.05 0.08 -0.23 -0.04 1.46 1.22 1u1iB1 LYS 767 HD2 -0.06 -0.05 -0.28 -0.04 1.69 1.26 1u1iB1 LYS 767 HD3 -0.08 0.15 -0.38 -0.04 1.68 1.34 1u1iB1 LYS 767 HE2 -0.08 -0.12 -0.17 -0.04 2.99 2.58 1u1iB1 LYS 767 HE3 -0.11 -0.05 -0.18 -0.04 2.99 2.60 1u1iB1 SER 768 H 0.02 0.26 0.11 -0.55 8.46 8.30 1u1iB1 SER 768 HA -0.03 0.16 0.80 -0.75 4.49 4.67 1u1iB1 SER 768 HB2 -0.03 -0.19 0.02 -0.04 3.95 3.71 1u1iB1 SER 768 HB3 -0.04 0.18 0.21 -0.04 3.93 4.24 1u1iB1 PRO 769 HA -0.09 0.22 0.43 -0.51 4.44 4.48 1u1iB1 PRO 769 HB2 0.01 0.04 -0.09 -0.04 2.28 2.20 1u1iB1 PRO 769 HB3 0.11 0.00 0.00 -0.04 2.02 2.10 1u1iB1 PRO 769 HG2 0.00 0.03 -0.12 -0.04 2.03 1.90 1u1iB1 PRO 769 HG3 0.02 0.19 -0.08 -0.04 2.03 2.12 1u1iB1 PRO 769 HD2 -0.01 0.05 -0.04 -0.04 3.68 3.64 1u1iB1 PRO 769 HD3 0.00 0.14 -0.60 -0.04 3.65 3.15 1u1iB1 MET 770 H -0.12 0.06 0.19 -0.55 8.47 8.05 1u1iB1 MET 770 HA -0.04 0.10 0.45 -0.75 4.52 4.28 1u1iB1 MET 770 HB2 -0.06 -0.06 -0.06 -0.04 2.15 1.93 1u1iB1 MET 770 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.97 1u1iB1 MET 770 HG2 -0.06 0.16 -0.04 -0.04 2.63 2.65 1u1iB1 MET 770 HG3 -0.09 -0.13 -0.03 -0.04 2.56 2.26 1u1iB1 MET 770 HE3 0.18 -0.03 -0.33 -0.04 2.10 1.88 1u1iB1 ASP 771 H -0.02 0.10 0.15 -0.55 8.40 8.08 1u1iB1 ASP 771 HA -0.01 -0.00 0.32 -0.75 4.63 4.18 1u1iB1 ASP 771 HB2 -0.04 0.05 -0.22 -0.04 2.71 2.46 1u1iB1 ASP 771 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 1u1iB1 THR 772 H -0.02 0.32 -0.11 -0.55 8.28 7.92 1u1iB1 THR 772 HA -0.01 -0.02 0.26 -0.75 4.39 3.87 1u1iB1 THR 772 HB -0.02 0.22 0.21 -0.04 4.32 4.69 1u1iB1 THR 772 HG23 -0.01 0.10 -0.32 -0.04 1.22 0.95 1u1iB1 ASN 773 H -0.00 0.08 0.13 -0.55 8.53 8.19 1u1iB1 ASN 773 HA -0.01 0.28 0.90 -0.75 4.76 5.17 1u1iB1 ASN 773 HB2 -0.01 0.08 0.09 -0.04 2.88 3.00 1u1iB1 ASN 773 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 1u1iB1 ASN 773 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1u1iB1 ASN 773 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.65 1u1iB1 VAL 774 H 0.00 -0.04 -0.04 -0.55 8.24 7.61 1u1iB1 VAL 774 HA 0.01 -0.04 0.35 -0.75 4.13 3.70 1u1iB1 VAL 774 HB 0.02 0.06 0.06 -0.04 2.12 2.21 1u1iB1 VAL 774 HG13 0.03 0.03 -0.24 -0.04 0.97 0.75 1u1iB1 VAL 774 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 1u1iB1 ILE 775 H 0.01 0.04 0.35 -0.55 8.25 8.10 1u1iB1 ILE 775 HA -0.00 0.24 0.78 -0.75 4.18 4.45 1u1iB1 ILE 775 HB -0.01 -0.03 0.13 -0.04 1.89 1.93 1u1iB1 ILE 775 HG12 -0.02 0.26 0.09 -0.04 1.49 1.78 1u1iB1 ILE 775 HG13 -0.03 -0.11 -0.02 -0.04 1.21 1.01 1u1iB1 ILE 775 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.67 1u1iB1 ILE 775 HD13 -0.01 -0.06 -0.52 -0.04 0.88 0.24 1u1iB1 ASN 776 H 0.03 0.02 0.17 -0.55 8.53 8.20 1u1iB1 ASN 776 HA 0.05 0.17 0.52 -0.75 4.76 4.75 1u1iB1 ASN 776 HB2 0.06 0.12 0.19 -0.04 2.88 3.21 1u1iB1 ASN 776 HB3 0.08 -0.08 0.07 -0.04 2.79 2.82 1u1iB1 ASN 776 HD21 0.14 0.01 0.03 -0.04 7.03 7.16 1u1iB1 ASN 776 HD22 0.11 0.11 0.07 -0.04 7.74 7.99 1u1iB1 THR 777 H 0.10 0.61 0.36 -0.55 8.28 8.81 1u1iB1 THR 777 HA 0.09 0.22 0.40 -0.75 4.39 4.34 1u1iB1 THR 777 HB -0.03 -0.03 0.17 -0.04 4.32 4.39 1u1iB1 THR 777 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.01 1u1iB1 HIS 778 H 0.35 0.17 0.07 -0.55 8.41 8.47 1u1iB1 HIS 778 HA 0.11 0.08 0.43 -0.75 4.63 4.50 1u1iB1 HIS 778 HB2 0.09 0.03 -0.03 -0.04 3.26 3.31 1u1iB1 HIS 778 HB3 0.07 0.03 0.09 -0.04 3.20 3.34 1u1iB1 HIS 778 HD2 0.05 0.00 0.03 -0.04 6.97 7.00 1u1iB1 HIS 778 HE1 -0.04 0.29 0.12 -0.04 7.75 8.08 1u1iB1 GLU 779 H 0.19 0.07 -0.54 -0.55 8.60 7.78 1u1iB1 GLU 779 HA 0.08 0.05 0.39 -0.75 4.29 4.05 1u1iB1 GLU 779 HB2 0.09 -0.01 -0.01 -0.04 2.09 2.11 1u1iB1 GLU 779 HB3 0.06 0.05 -0.16 -0.04 1.99 1.90 1u1iB1 GLU 779 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1u1iB1 GLU 779 HG3 0.06 -0.03 -0.00 -0.04 2.34 2.33 1u1iB1 GLN 780 H 0.14 0.44 -0.31 -0.55 8.47 8.20 1u1iB1 GLN 780 HA 0.07 0.05 0.36 -0.75 4.36 4.08 1u1iB1 GLN 780 HB2 0.27 0.10 0.09 -0.04 2.15 2.57 1u1iB1 GLN 780 HB3 0.19 -0.15 -0.13 -0.04 2.02 1.89 1u1iB1 GLN 780 HG2 0.06 -0.06 -0.27 -0.04 2.40 2.09 1u1iB1 GLN 780 HG3 0.08 0.33 -0.35 -0.04 2.39 2.40 1u1iB1 GLN 780 HE21 -0.00 0.02 0.07 -0.04 6.97 7.01 1u1iB1 GLN 780 HE22 0.02 0.50 0.11 -0.04 7.69 8.28 1u1iB1 PHE 781 H 0.17 0.41 -0.19 -0.55 8.34 8.17 1u1iB1 PHE 781 HA -0.74 0.08 0.51 -0.75 4.62 3.71 1u1iB1 PHE 781 HB2 -0.44 0.08 0.08 -0.04 3.15 2.83 1u1iB1 PHE 781 HB3 -0.18 0.05 0.17 -0.04 3.06 3.05 1u1iB1 PHE 781 HD2 -0.78 0.02 -0.02 -0.04 7.28 6.46 1u1iB1 PHE 781 HE2 -0.15 -0.00 -0.05 -0.04 7.38 7.14 1u1iB1 PHE 781 HZ -0.11 -0.03 -0.04 -0.04 7.32 7.11 1u1iB1 VAL 782 H 0.00 0.53 -0.02 -0.55 8.24 8.20 1u1iB1 VAL 782 HA -0.34 0.02 0.43 -0.75 4.13 3.48 1u1iB1 VAL 782 HB -0.01 0.12 0.17 -0.04 2.12 2.35 1u1iB1 VAL 782 HG13 -0.05 -0.00 -0.18 -0.04 0.97 0.70 1u1iB1 VAL 782 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.95 1u1iB1 VAL 783 H -0.04 0.40 -0.36 -0.55 8.24 7.69 1u1iB1 VAL 783 HA 0.02 -0.03 0.39 -0.75 4.13 3.75 1u1iB1 VAL 783 HB 0.01 0.12 0.12 -0.04 2.12 2.32 1u1iB1 VAL 783 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1u1iB1 VAL 783 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 1u1iB1 LEU 784 H -0.14 0.32 -0.44 -0.55 8.37 7.56 1u1iB1 LEU 784 HA 0.15 0.09 0.66 -0.75 4.35 4.50 1u1iB1 LEU 784 HB2 -0.08 0.12 0.17 -0.04 1.64 1.80 1u1iB1 LEU 784 HB3 -0.24 0.08 0.17 -0.04 1.64 1.60 1u1iB1 LEU 784 HG 0.13 -0.03 -0.15 -0.04 1.64 1.55 1u1iB1 LEU 784 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 1u1iB1 LEU 784 HD23 -0.29 -0.03 -0.07 -0.04 0.89 0.46 1u1iB1 LYS 785 H -0.29 0.41 -0.20 -0.55 8.42 7.78 1u1iB1 LYS 785 HA -0.60 0.03 0.41 -0.75 4.32 3.40 1u1iB1 LYS 785 HB2 -0.43 0.27 0.32 -0.04 1.87 1.99 1u1iB1 LYS 785 HB3 -0.62 -0.05 -0.01 -0.04 1.79 1.07 1u1iB1 LYS 785 HG2 -1.32 -0.06 0.01 -0.04 1.46 0.05 1u1iB1 LYS 785 HG3 -1.17 0.02 -0.00 -0.04 1.46 0.26 1u1iB1 LYS 785 HD2 -1.34 -0.05 -0.13 -0.04 1.69 0.12 1u1iB1 LYS 785 HD3 -0.62 -0.04 0.01 -0.04 1.68 0.99 1u1iB1 LYS 785 HE2 -0.29 0.03 0.01 -0.04 2.99 2.69 1u1iB1 LYS 785 HE3 -0.30 -0.03 -0.01 -0.04 2.99 2.60 1u1iB1 GLU 786 H -0.02 0.52 0.01 -0.55 8.60 8.56 1u1iB1 GLU 786 HA 0.11 0.02 0.43 -0.75 4.29 4.09 1u1iB1 GLU 786 HB2 0.08 0.06 0.04 -0.04 2.09 2.23 1u1iB1 GLU 786 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1u1iB1 GLU 786 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1u1iB1 GLU 786 HG3 -0.05 0.37 0.11 -0.04 2.34 2.74 1u1iB1 TRP 787 H 0.33 0.40 -0.27 -0.55 7.97 7.89 1u1iB1 TRP 787 HA 0.10 0.02 0.44 -0.75 4.62 4.42 1u1iB1 TRP 787 HB2 0.08 0.01 0.15 -0.04 3.23 3.43 1u1iB1 TRP 787 HB3 0.13 0.09 0.12 -0.04 3.23 3.53 1u1iB1 TRP 787 HD1 0.07 -0.02 0.02 -0.04 7.22 7.25 1u1iB1 TRP 787 HE1 0.06 0.05 -0.02 -0.04 10.20 10.25 1u1iB1 TRP 787 HE3 0.22 0.08 -0.10 -0.04 7.59 7.75 1u1iB1 TRP 787 HZ2 0.12 0.04 -0.02 -0.04 7.44 7.53 1u1iB1 TRP 787 HZ3 0.44 -0.02 -0.05 -0.04 7.13 7.46 1u1iB1 TRP 787 HH2 0.42 0.20 0.03 -0.04 7.19 7.80 1u1iB1 TYR 788 H 0.51 0.36 -0.45 -0.55 8.29 8.17 1u1iB1 TYR 788 HA -0.14 0.07 0.37 -0.75 4.56 4.10 1u1iB1 TYR 788 HB2 0.59 -0.02 0.05 -0.04 3.06 3.65 1u1iB1 TYR 788 HB3 0.47 0.16 0.11 -0.04 2.98 3.68 1u1iB1 TYR 788 HD2 -0.57 0.00 -0.11 -0.04 7.15 6.43 1u1iB1 TYR 788 HE2 -0.56 0.09 -0.04 -0.04 6.85 6.31 1u1iB1 SER 789 H 0.22 0.33 -0.12 -0.55 8.46 8.34 1u1iB1 SER 789 HA -0.15 0.07 0.42 -0.75 4.49 4.08 1u1iB1 SER 789 HB2 0.08 -0.03 0.16 -0.04 3.95 4.13 1u1iB1 SER 789 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 1u1iB1 ASN 790 H -0.00 0.60 -0.03 -0.55 8.53 8.55 1u1iB1 ASN 790 HA -0.05 -0.04 0.44 -0.75 4.76 4.35 1u1iB1 ASN 790 HB2 -0.07 0.19 0.11 -0.04 2.88 3.07 1u1iB1 ASN 790 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.67 1u1iB1 ASN 790 HD21 0.05 -0.09 -0.04 -0.04 7.03 6.91 1u1iB1 ASN 790 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1u1iB1 LEU 791 H -0.22 0.25 -0.57 -0.55 8.37 7.29 1u1iB1 LEU 791 HA -0.22 0.09 0.59 -0.75 4.35 4.05 1u1iB1 LEU 791 HB2 -0.24 0.06 0.06 -0.04 1.64 1.47 1u1iB1 LEU 791 HB3 -0.63 -0.02 0.05 -0.04 1.64 1.00 1u1iB1 LEU 791 HG -0.57 0.15 0.02 -0.04 1.64 1.20 1u1iB1 LEU 791 HD13 -1.06 -0.04 -0.06 -0.04 0.93 -0.27 1u1iB1 LEU 791 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.55 1u1iB1 LYS 792 H -0.25 0.27 -0.26 -0.55 8.42 7.62 1u1iB1 LYS 792 HA -0.20 0.01 0.18 -0.75 4.32 3.55 1u1iB1 LYS 792 HB2 -0.25 0.15 0.24 -0.04 1.87 1.97 1u1iB1 LYS 792 HB3 -0.13 -0.09 0.07 -0.04 1.79 1.60 1u1iB1 LYS 792 HG2 -0.12 -0.07 0.02 -0.04 1.46 1.25 1u1iB1 LYS 792 HG3 -0.70 0.02 -0.03 -0.04 1.46 0.72 1u1iB1 LYS 792 HD2 -0.14 0.05 -0.04 -0.04 1.69 1.52 1u1iB1 LYS 792 HD3 -0.19 -0.06 0.05 -0.04 1.68 1.44 1u1iB1 LYS 792 HE2 -0.08 -0.07 0.02 -0.04 2.99 2.83 1u1iB1 LYS 792 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98