============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 6 1.040 -71.726 -13.856-170.806 -99.200 -91.000 TRP6 6 1.020 -71.059 -15.508-172.345 -99.200 -91.000 PHE 16 1.000 -59.605 -10.468-157.024 -99.200 -91.000 PHE 26 1.000 -68.855 -19.846-168.773 -99.200 -91.000 PHE 42 1.000 -66.331 -22.095-160.134 -99.200 -91.000 TYR 48 0.840 -55.957 -21.340-153.722 -99.200 -91.000 PHE 58 1.000 -61.542 -22.382-152.725 -99.200 -91.000 PHE 64 1.000 -75.063 -11.194-158.278 -99.200 -91.000 PHE 67 1.000 -82.118 -1.042-157.325 -99.200 -91.000 TRP 82 1.040 -71.743 -9.938-163.602 -99.200 -91.000 TRP6 82 1.020 -71.874 -12.288-163.656 -99.200 -91.000 TRP 87 1.040 -80.812 -15.767-179.028 -99.200 -91.000 TRP6 87 1.020 -80.887 -15.761-181.389 -99.200 -91.000 HIS 98 0.900 -86.276 -3.300-167.099 -99.200 -91.000 TRP 100 1.040 -78.392 -6.582-166.204 -99.200 -91.000 TRP6 100 1.020 -76.233 -5.769-165.723 -99.200 -91.000 TYR 110 0.840 -84.294 -19.789-153.559 -99.200 -91.000 TYR 150 0.840 -81.860 -10.333-154.766 -99.200 -91.000 PHE 154 1.000 -70.665 -20.471-157.966 -99.200 -91.000 PHE 156 1.000 -65.113 -24.235-155.795 -99.200 -91.000 PHE 159 1.000 -60.612 -28.357-152.220 -99.200 -91.000 PHE 168 1.000 -60.298 -25.736-157.741 -99.200 -91.000 PHE 175 1.000 -74.315 -25.673-158.140 -99.200 -91.000 TYR 177 0.840 -80.607 -18.712-158.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1kM1 ALA 361 HA -0.02 -0.07 0.21 -0.75 4.34 3.70 2j1kM1 ALA 361 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 2j1kM1 PRO 362 HA -0.02 0.31 0.67 -0.51 4.44 4.89 2j1kM1 PRO 362 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.23 2j1kM1 PRO 362 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.05 2j1kM1 PRO 362 HG2 -0.03 -0.02 0.06 -0.04 2.03 2.00 2j1kM1 PRO 362 HG3 -0.04 -0.04 0.06 -0.04 2.03 1.97 2j1kM1 PRO 362 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 2j1kM1 PRO 362 HD3 -0.04 0.08 0.11 -0.04 3.65 3.75 2j1kM1 ILE 363 H -0.04 0.53 0.32 -0.55 8.25 8.52 2j1kM1 ILE 363 HA -0.05 0.05 0.58 -0.75 4.18 4.00 2j1kM1 ILE 363 HB 0.00 0.10 -0.22 -0.04 1.89 1.74 2j1kM1 ILE 363 HG12 -0.04 -0.02 0.06 -0.04 1.49 1.45 2j1kM1 ILE 363 HG13 0.09 -0.10 -0.12 -0.04 1.21 1.04 2j1kM1 ILE 363 HG23 -0.01 0.07 -0.08 -0.04 0.93 0.87 2j1kM1 ILE 363 HD13 -0.14 -0.01 -0.35 -0.04 0.88 0.33 2j1kM1 THR 364 H -0.15 0.24 0.18 -0.55 8.28 8.00 2j1kM1 THR 364 HA -0.18 0.39 1.17 -0.75 4.39 5.01 2j1kM1 THR 364 HB -0.33 0.06 0.17 -0.04 4.32 4.17 2j1kM1 THR 364 HG23 -0.48 -0.01 -0.23 -0.04 1.22 0.46 2j1kM1 LEU 365 H -0.25 0.56 0.32 -0.55 8.37 8.46 2j1kM1 LEU 365 HA -0.65 0.22 0.80 -0.75 4.35 3.96 2j1kM1 LEU 365 HB2 -0.21 -0.02 0.14 -0.04 1.64 1.51 2j1kM1 LEU 365 HB3 -0.96 0.00 0.01 -0.04 1.64 0.66 2j1kM1 LEU 365 HG -0.49 -0.04 -0.15 -0.04 1.64 0.92 2j1kM1 LEU 365 HD13 -0.10 0.00 0.00 -0.04 0.93 0.79 2j1kM1 LEU 365 HD23 -1.81 -0.01 -0.11 -0.04 0.89 -1.07 2j1kM1 TRP 366 H -0.58 0.83 0.37 -0.55 7.97 8.04 2j1kM1 TRP 366 HA -0.62 0.21 0.72 -0.75 4.62 4.17 2j1kM1 TRP 366 HB2 -0.36 0.07 0.30 -0.04 3.23 3.20 2j1kM1 TRP 366 HB3 -0.30 -0.00 -0.19 -0.04 3.23 2.70 2j1kM1 TRP 366 HD1 -0.38 0.17 -0.13 -0.04 7.22 6.84 2j1kM1 TRP 366 HE1 -0.11 0.41 -0.14 -0.04 10.20 10.32 2j1kM1 TRP 366 HE3 0.07 0.01 -0.12 -0.04 7.59 7.52 2j1kM1 TRP 366 HZ2 -0.03 0.05 -0.19 -0.04 7.44 7.23 2j1kM1 TRP 366 HZ3 0.19 -0.03 -0.13 -0.04 7.13 7.12 2j1kM1 TRP 366 HH2 0.01 -0.05 -0.02 -0.04 7.19 7.09 2j1kM1 THR 367 H -0.18 0.42 0.35 -0.55 8.28 8.32 2j1kM1 THR 367 HA 0.10 0.24 0.73 -0.75 4.39 4.71 2j1kM1 THR 367 HB -0.05 -0.00 0.20 -0.04 4.32 4.43 2j1kM1 THR 367 HG23 0.23 0.08 0.14 -0.04 1.22 1.62 2j1kM1 GLY 368 H -1.77 -0.07 -0.25 -0.55 8.43 5.79 2j1kM1 GLY 368 HA2 -2.57 0.06 0.17 -0.51 4.01 1.16 2j1kM1 GLY 368 HA3 -0.77 0.20 0.61 -0.51 4.01 3.54 2j1kM1 PRO 369 HA -0.09 0.06 0.66 -0.51 4.44 4.55 2j1kM1 PRO 369 HB2 -0.08 -0.00 0.01 -0.04 2.28 2.17 2j1kM1 PRO 369 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2j1kM1 PRO 369 HG2 -0.09 0.04 -0.01 -0.04 2.03 1.92 2j1kM1 PRO 369 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 2j1kM1 PRO 369 HD2 -0.34 0.16 0.19 -0.04 3.68 3.64 2j1kM1 PRO 369 HD3 -0.62 0.14 0.14 -0.04 3.65 3.27 2j1kM1 GLY 370 H -0.09 0.04 0.08 -0.55 8.43 7.92 2j1kM1 GLY 370 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 2j1kM1 GLY 370 HA3 -0.06 -0.01 0.36 -0.51 4.01 3.80 2j1kM1 PRO 371 HA -0.06 0.13 0.08 -0.51 4.44 4.08 2j1kM1 PRO 371 HB2 -0.01 0.09 -0.08 -0.04 2.28 2.24 2j1kM1 PRO 371 HB3 -0.03 0.06 0.01 -0.04 2.02 2.03 2j1kM1 PRO 371 HG2 0.01 -0.03 -0.28 -0.04 2.03 1.68 2j1kM1 PRO 371 HG3 0.10 -0.05 -0.29 -0.04 2.03 1.74 2j1kM1 PRO 371 HD2 -0.01 -0.02 0.03 -0.04 3.68 3.64 2j1kM1 PRO 371 HD3 0.09 0.11 -0.03 -0.04 3.65 3.78 2j1kM1 SER 372 H -0.02 0.09 0.13 -0.55 8.46 8.11 2j1kM1 SER 372 HA -0.02 0.12 0.56 -0.75 4.49 4.40 2j1kM1 SER 372 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2j1kM1 SER 372 HB3 -0.01 0.02 0.11 -0.04 3.93 4.02 2j1kM1 ILE 373 H -0.04 0.13 0.07 -0.55 8.25 7.86 2j1kM1 ILE 373 HA -0.06 0.06 0.51 -0.75 4.18 3.94 2j1kM1 ILE 373 HB -0.11 0.01 0.08 -0.04 1.89 1.83 2j1kM1 ILE 373 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 2j1kM1 ILE 373 HG13 -0.04 -0.03 -0.00 -0.04 1.21 1.10 2j1kM1 ILE 373 HG23 -0.17 0.03 -0.55 -0.04 0.93 0.20 2j1kM1 ILE 373 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 2j1kM1 ASN 374 H -0.04 0.25 0.32 -0.55 8.53 8.52 2j1kM1 ASN 374 HA 0.02 0.17 0.78 -0.75 4.76 4.97 2j1kM1 ASN 374 HB2 0.07 -0.03 0.13 -0.04 2.88 3.02 2j1kM1 ASN 374 HB3 0.04 -0.04 -0.18 -0.04 2.79 2.57 2j1kM1 ASN 374 HD21 0.02 0.41 0.18 -0.04 7.03 7.60 2j1kM1 ASN 374 HD22 0.05 0.01 0.07 -0.04 7.74 7.83 2j1kM1 GLY 375 H -0.08 0.48 0.26 -0.55 8.43 8.54 2j1kM1 GLY 375 HA2 0.12 0.29 0.91 -0.51 4.01 4.82 2j1kM1 GLY 375 HA3 0.05 -0.06 0.34 -0.51 4.01 3.84 2j1kM1 PHE 376 H 0.31 0.82 0.27 -0.55 8.34 9.18 2j1kM1 PHE 376 HA -0.08 0.23 0.64 -0.75 4.62 4.65 2j1kM1 PHE 376 HB2 -0.04 0.09 0.16 -0.04 3.15 3.33 2j1kM1 PHE 376 HB3 -0.05 -0.20 -0.20 -0.04 3.06 2.58 2j1kM1 PHE 376 HD2 -0.03 0.10 -0.43 -0.04 7.28 6.88 2j1kM1 PHE 376 HE2 -0.02 0.03 -0.13 -0.04 7.38 7.23 2j1kM1 PHE 376 HZ -0.01 0.02 -0.08 -0.04 7.32 7.20 2j1kM1 ILE 377 H -0.14 0.63 0.31 -0.55 8.25 8.50 2j1kM1 ILE 377 HA -0.05 0.13 0.83 -0.75 4.18 4.33 2j1kM1 ILE 377 HB -0.40 0.02 0.13 -0.04 1.89 1.59 2j1kM1 ILE 377 HG12 -0.35 0.05 -0.04 -0.04 1.49 1.11 2j1kM1 ILE 377 HG13 -0.41 -0.05 -0.32 -0.04 1.21 0.39 2j1kM1 ILE 377 HG23 -0.15 0.01 -0.06 -0.04 0.93 0.68 2j1kM1 ILE 377 HD13 -1.59 0.00 -0.08 -0.04 0.88 -0.84 2j1kM1 ASN 378 H 0.00 0.17 0.09 -0.55 8.53 8.25 2j1kM1 ASN 378 HA 0.01 0.03 0.32 -0.75 4.76 4.38 2j1kM1 ASN 378 HB2 0.00 0.14 0.06 -0.04 2.88 3.04 2j1kM1 ASN 378 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 2j1kM1 ASN 378 HD21 0.01 0.01 -0.04 -0.04 7.03 6.98 2j1kM1 ASN 378 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 2j1kM1 ASP 379 H 0.07 0.08 -0.28 -0.55 8.40 7.72 2j1kM1 ASP 379 HA 0.11 0.02 0.16 -0.75 4.63 4.16 2j1kM1 ASP 379 HB2 0.03 0.17 -0.16 -0.04 2.71 2.71 2j1kM1 ASP 379 HB3 0.02 0.00 0.14 -0.04 2.70 2.83 2j1kM1 THR 380 H 0.11 0.23 -0.63 -0.55 8.28 7.44 2j1kM1 THR 380 HA 0.08 0.20 0.86 -0.75 4.39 4.78 2j1kM1 THR 380 HB -0.04 0.00 0.06 -0.04 4.32 4.30 2j1kM1 THR 380 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.08 2j1kM1 PRO 381 HA -0.85 0.09 0.43 -0.51 4.44 3.60 2j1kM1 PRO 381 HB2 -0.39 0.01 -0.05 -0.04 2.28 1.80 2j1kM1 PRO 381 HB3 -1.23 0.09 -0.10 -0.04 2.02 0.74 2j1kM1 PRO 381 HG2 -0.16 -0.00 0.11 -0.04 2.03 1.94 2j1kM1 PRO 381 HG3 -0.15 0.07 0.04 -0.04 2.03 1.94 2j1kM1 PRO 381 HD2 -0.08 0.07 0.18 -0.04 3.68 3.80 2j1kM1 PRO 381 HD3 0.05 0.22 0.15 -0.04 3.65 4.03 2j1kM1 VAL 382 H -0.32 0.50 0.41 -0.55 8.24 8.28 2j1kM1 VAL 382 HA -0.13 0.16 0.89 -0.75 4.13 4.29 2j1kM1 VAL 382 HB -0.33 -0.06 0.08 -0.04 2.12 1.76 2j1kM1 VAL 382 HG13 -0.13 0.01 -0.24 -0.04 0.97 0.58 2j1kM1 VAL 382 HG23 -0.66 0.01 0.05 -0.04 0.95 0.31 2j1kM1 ILE 383 H -0.18 0.42 0.31 -0.55 8.25 8.26 2j1kM1 ILE 383 HA 0.03 0.28 1.04 -0.75 4.18 4.77 2j1kM1 ILE 383 HB 0.07 -0.07 0.01 -0.04 1.89 1.85 2j1kM1 ILE 383 HG12 -0.31 -0.04 -0.13 -0.04 1.49 0.97 2j1kM1 ILE 383 HG13 -0.06 0.02 -0.14 -0.04 1.21 0.99 2j1kM1 ILE 383 HG23 0.26 0.02 -0.27 -0.04 0.93 0.90 2j1kM1 ILE 383 HD13 -0.13 0.04 -0.20 -0.04 0.88 0.55 2j1kM1 ARG 384 H 0.05 0.83 0.27 -0.55 8.46 9.06 2j1kM1 ARG 384 HA -0.00 0.13 0.80 -0.75 4.34 4.51 2j1kM1 ARG 384 HB2 -0.00 -0.00 0.03 -0.04 1.90 1.89 2j1kM1 ARG 384 HB3 0.01 -0.10 0.22 -0.04 1.80 1.88 2j1kM1 ARG 384 HG2 -0.01 0.00 -0.25 -0.04 1.67 1.37 2j1kM1 ARG 384 HG3 -0.02 0.04 -0.50 -0.04 1.67 1.15 2j1kM1 ARG 384 HD2 -0.01 -0.09 -0.06 -0.04 3.22 3.01 2j1kM1 ARG 384 HD3 -0.02 0.13 -0.11 -0.04 3.22 3.17 2j1kM1 CYS 385 H 0.02 0.21 0.13 -0.55 8.50 8.31 2j1kM1 CYS 385 HA -0.23 0.25 0.91 -0.75 4.58 4.76 2j1kM1 CYS 385 HB2 0.02 0.01 0.04 -0.04 2.97 3.00 2j1kM1 CYS 385 HB3 -0.08 0.03 -0.11 -0.04 2.97 2.77 2j1kM1 PHE 386 H -0.14 0.58 0.29 -0.55 8.34 8.51 2j1kM1 PHE 386 HA -0.11 0.17 0.88 -0.75 4.62 4.81 2j1kM1 PHE 386 HB2 -0.13 0.01 0.09 -0.04 3.15 3.09 2j1kM1 PHE 386 HB3 -0.18 -0.05 0.22 -0.04 3.06 3.01 2j1kM1 PHE 386 HD2 -0.11 0.03 -0.06 -0.04 7.28 7.10 2j1kM1 PHE 386 HE2 0.01 -0.00 -0.23 -0.04 7.38 7.11 2j1kM1 PHE 386 HZ 0.34 -0.02 -0.14 -0.04 7.32 7.47 2j1kM1 ILE 387 H -0.43 0.22 0.16 -0.55 8.25 7.65 2j1kM1 ILE 387 HA -0.19 0.21 1.04 -0.75 4.18 4.49 2j1kM1 ILE 387 HB 0.27 -0.00 0.01 -0.04 1.89 2.13 2j1kM1 ILE 387 HG12 -0.23 0.05 -0.22 -0.04 1.49 1.05 2j1kM1 ILE 387 HG13 -0.13 -0.04 -0.61 -0.04 1.21 0.39 2j1kM1 ILE 387 HG23 0.35 -0.01 -0.22 -0.04 0.93 1.01 2j1kM1 ILE 387 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.81 2j1kM1 CYS 388 H -0.03 0.65 0.31 -0.55 8.50 8.88 2j1kM1 CYS 388 HA 0.04 0.20 1.02 -0.75 4.58 5.09 2j1kM1 CYS 388 HB2 -0.01 -0.04 -0.05 -0.04 2.97 2.82 2j1kM1 CYS 388 HB3 0.11 -0.01 0.21 -0.04 2.97 3.24 2j1kM1 LEU 389 H 0.03 0.88 0.33 -0.55 8.37 9.06 2j1kM1 LEU 389 HA 0.06 0.24 1.02 -0.75 4.35 4.91 2j1kM1 LEU 389 HB2 0.05 -0.09 0.25 -0.04 1.64 1.81 2j1kM1 LEU 389 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 2j1kM1 LEU 389 HG 0.49 -0.03 -0.16 -0.04 1.64 1.90 2j1kM1 LEU 389 HD13 0.26 0.02 -0.11 -0.04 0.93 1.06 2j1kM1 LEU 389 HD23 0.27 0.01 -0.16 -0.04 0.89 0.98 2j1kM1 THR 390 H -0.04 0.70 0.25 -0.55 8.28 8.65 2j1kM1 THR 390 HA -0.10 0.22 1.19 -0.75 4.39 4.94 2j1kM1 THR 390 HB -0.04 -0.02 0.16 -0.04 4.32 4.37 2j1kM1 THR 390 HG23 -0.05 -0.01 -0.26 -0.04 1.22 0.85 2j1kM1 ARG 391 H -0.08 0.84 0.37 -0.55 8.46 9.04 2j1kM1 ARG 391 HA -0.07 0.18 0.91 -0.75 4.34 4.60 2j1kM1 ARG 391 HB2 -0.05 -0.01 -0.11 -0.04 1.90 1.69 2j1kM1 ARG 391 HB3 -0.05 -0.00 0.19 -0.04 1.80 1.91 2j1kM1 ARG 391 HG2 -0.01 -0.06 -0.14 -0.04 1.67 1.41 2j1kM1 ARG 391 HG3 -0.02 0.12 -0.22 -0.04 1.67 1.52 2j1kM1 ARG 391 HD2 -0.03 -0.00 -0.33 -0.04 3.22 2.81 2j1kM1 ARG 391 HD3 -0.02 0.08 -0.17 -0.04 3.22 3.07 2j1kM1 ASP 392 H -0.04 0.43 0.15 -0.55 8.40 8.39 2j1kM1 ASP 392 HA -0.02 0.16 0.80 -0.75 4.63 4.82 2j1kM1 ASP 392 HB2 -0.02 -0.03 0.19 -0.04 2.71 2.81 2j1kM1 ASP 392 HB3 -0.02 -0.07 0.20 -0.04 2.70 2.78 2j1kM1 SER 393 H -0.01 0.04 0.14 -0.55 8.46 8.08 2j1kM1 SER 393 HA -0.01 0.18 0.24 -0.75 4.49 4.16 2j1kM1 SER 393 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2j1kM1 SER 393 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2j1kM1 ASN 394 H -0.01 -0.19 0.00 -0.55 8.53 7.79 2j1kM1 ASN 394 HA 0.01 0.30 0.87 -0.75 4.76 5.19 2j1kM1 ASN 394 HB2 0.01 0.03 -0.13 -0.04 2.88 2.74 2j1kM1 ASN 394 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 2j1kM1 ASN 394 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 2j1kM1 ASN 394 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.60 2j1kM1 LEU 395 H -0.01 -0.10 0.15 -0.55 8.37 7.87 2j1kM1 LEU 395 HA -0.01 0.17 0.96 -0.75 4.35 4.72 2j1kM1 LEU 395 HB2 -0.02 -0.08 0.06 -0.04 1.64 1.56 2j1kM1 LEU 395 HB3 -0.04 0.15 0.06 -0.04 1.64 1.77 2j1kM1 LEU 395 HG 0.01 -0.13 -0.03 -0.04 1.64 1.46 2j1kM1 LEU 395 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 2j1kM1 LEU 395 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 2j1kM1 VAL 396 H -0.22 0.64 0.34 -0.55 8.24 8.45 2j1kM1 VAL 396 HA -0.16 0.32 0.89 -0.75 4.13 4.43 2j1kM1 VAL 396 HB -1.10 -0.09 -0.03 -0.04 2.12 0.86 2j1kM1 VAL 396 HG13 -0.25 0.01 -0.33 -0.04 0.97 0.36 2j1kM1 VAL 396 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.69 2j1kM1 THR 397 H -0.11 0.70 0.30 -0.55 8.28 8.63 2j1kM1 THR 397 HA -0.06 0.25 1.09 -0.75 4.39 4.91 2j1kM1 THR 397 HB -0.02 -0.06 0.18 -0.04 4.32 4.38 2j1kM1 THR 397 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2j1kM1 VAL 398 H 0.06 0.52 0.19 -0.55 8.24 8.45 2j1kM1 VAL 398 HA 0.15 0.26 0.93 -0.75 4.13 4.73 2j1kM1 VAL 398 HB 0.44 -0.15 0.08 -0.04 2.12 2.46 2j1kM1 VAL 398 HG13 0.50 0.00 -0.19 -0.04 0.97 1.24 2j1kM1 VAL 398 HG23 0.18 0.01 -0.16 -0.04 0.95 0.94 2j1kM1 ASN 399 H 0.15 0.69 0.31 -0.55 8.53 9.14 2j1kM1 ASN 399 HA 0.14 0.32 0.96 -0.75 4.76 5.42 2j1kM1 ASN 399 HB2 0.10 -0.01 -0.07 -0.04 2.88 2.86 2j1kM1 ASN 399 HB3 0.17 -0.03 0.17 -0.04 2.79 3.06 2j1kM1 ASN 399 HD21 0.06 -0.05 -0.08 -0.04 7.03 6.92 2j1kM1 ASN 399 HD22 0.06 0.01 -0.03 -0.04 7.74 7.74 2j1kM1 ALA 400 H 0.16 0.66 0.34 -0.55 8.40 9.01 2j1kM1 ALA 400 HA 0.05 0.32 0.96 -0.75 4.34 4.92 2j1kM1 ALA 400 HB3 -0.13 -0.03 -0.05 -0.04 1.41 1.16 2j1kM1 SER 401 H -0.33 0.61 0.40 -0.55 8.46 8.59 2j1kM1 SER 401 HA -0.02 0.21 0.64 -0.75 4.49 4.57 2j1kM1 SER 401 HB2 -0.04 0.13 -0.00 -0.04 3.95 4.00 2j1kM1 SER 401 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.77 2j1kM1 PHE 402 H 0.07 0.27 0.20 -0.55 8.34 8.33 2j1kM1 PHE 402 HA -0.03 0.41 1.09 -0.75 4.62 5.33 2j1kM1 PHE 402 HB2 -0.25 -0.03 0.01 -0.04 3.15 2.83 2j1kM1 PHE 402 HB3 -0.09 0.00 -0.08 -0.04 3.06 2.85 2j1kM1 PHE 402 HD2 0.09 0.01 -0.18 -0.04 7.28 7.16 2j1kM1 PHE 402 HE2 -0.10 0.01 -0.19 -0.04 7.38 7.06 2j1kM1 PHE 402 HZ -1.66 -0.01 -0.15 -0.04 7.32 5.46 2j1kM1 VAL 403 H 0.05 0.54 0.31 -0.55 8.24 8.60 2j1kM1 VAL 403 HA -0.06 0.33 1.08 -0.75 4.13 4.73 2j1kM1 VAL 403 HB 0.00 -0.04 0.17 -0.04 2.12 2.21 2j1kM1 VAL 403 HG13 0.02 0.04 -0.06 -0.04 0.97 0.93 2j1kM1 VAL 403 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.75 2j1kM1 GLY 404 H 0.21 0.63 0.28 -0.55 8.43 9.01 2j1kM1 GLY 404 HA2 0.23 0.02 0.63 -0.51 4.01 4.38 2j1kM1 GLY 404 HA3 0.39 0.33 0.21 -0.51 4.01 4.43 2j1kM1 GLU 405 H 0.08 0.65 0.32 -0.55 8.60 9.10 2j1kM1 GLU 405 HA 0.04 0.15 0.84 -0.75 4.29 4.56 2j1kM1 GLU 405 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.08 2j1kM1 GLU 405 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 2j1kM1 GLU 405 HG2 0.02 0.09 -0.36 -0.04 2.34 2.05 2j1kM1 GLU 405 HG3 -0.01 -0.05 -0.16 -0.04 2.34 2.08 2j1kM1 GLY 406 H 0.01 0.17 0.15 -0.55 8.43 8.22 2j1kM1 GLY 406 HA2 0.00 0.07 0.38 -0.51 4.01 3.95 2j1kM1 GLY 406 HA3 0.01 0.07 0.54 -0.51 4.01 4.12 2j1kM1 GLY 407 H 0.02 0.20 0.27 -0.55 8.43 8.37 2j1kM1 GLY 407 HA2 -0.06 0.08 0.46 -0.51 4.01 3.98 2j1kM1 GLY 407 HA3 -0.07 0.04 0.37 -0.51 4.01 3.84 2j1kM1 TYR 408 H 0.12 0.47 -0.31 -0.55 8.29 8.02 2j1kM1 TYR 408 HA -0.14 0.22 0.72 -0.75 4.56 4.61 2j1kM1 TYR 408 HB2 -0.11 0.17 0.13 -0.04 3.06 3.21 2j1kM1 TYR 408 HB3 -0.14 -0.06 0.10 -0.04 2.98 2.84 2j1kM1 TYR 408 HD2 -0.34 -0.03 -0.04 -0.04 7.15 6.70 2j1kM1 TYR 408 HE2 -0.42 0.02 -0.05 -0.04 6.85 6.36 2j1kM1 ARG 409 H 0.03 0.31 -0.60 -0.55 8.46 7.66 2j1kM1 ARG 409 HA 0.12 0.19 0.04 -0.75 4.34 3.93 2j1kM1 ARG 409 HB2 0.03 -0.00 -0.08 -0.04 1.90 1.81 2j1kM1 ARG 409 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.72 2j1kM1 ARG 409 HG2 0.04 -0.08 -0.07 -0.04 1.67 1.52 2j1kM1 ARG 409 HG3 0.05 0.21 0.06 -0.04 1.67 1.94 2j1kM1 ARG 409 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2j1kM1 ARG 409 HD3 0.02 -0.06 0.04 -0.04 3.22 3.17 2j1kM1 ILE 410 H -0.00 0.20 -0.22 -0.55 8.25 7.68 2j1kM1 ILE 410 HA 0.08 0.18 0.81 -0.75 4.18 4.50 2j1kM1 ILE 410 HB -0.01 -0.01 -0.04 -0.04 1.89 1.79 2j1kM1 ILE 410 HG12 0.04 -0.00 -0.20 -0.04 1.49 1.28 2j1kM1 ILE 410 HG13 0.03 -0.07 -0.39 -0.04 1.21 0.73 2j1kM1 ILE 410 HG23 0.02 -0.01 -0.34 -0.04 0.93 0.55 2j1kM1 ILE 410 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2j1kM1 VAL 411 H 0.09 0.84 0.25 -0.55 8.24 8.88 2j1kM1 VAL 411 HA -0.13 0.16 0.93 -0.75 4.13 4.34 2j1kM1 VAL 411 HB -0.06 0.03 -0.01 -0.04 2.12 2.05 2j1kM1 VAL 411 HG13 -0.28 0.01 -0.14 -0.04 0.97 0.53 2j1kM1 VAL 411 HG23 0.34 0.02 -0.05 -0.04 0.95 1.22 2j1kM1 SER 412 H -0.11 0.13 0.13 -0.55 8.46 8.07 2j1kM1 SER 412 HA 0.02 0.21 0.64 -0.75 4.49 4.61 2j1kM1 SER 412 HB2 -0.02 0.04 0.03 -0.04 3.95 3.97 2j1kM1 SER 412 HB3 -0.04 0.03 -0.05 -0.04 3.93 3.83 2j1kM1 PRO 413 HA 0.12 0.35 0.27 -0.51 4.44 4.68 2j1kM1 PRO 413 HB2 0.04 -0.06 -0.08 -0.04 2.28 2.14 2j1kM1 PRO 413 HB3 0.06 0.24 0.09 -0.04 2.02 2.37 2j1kM1 PRO 413 HG2 0.03 0.05 -0.17 -0.04 2.03 1.90 2j1kM1 PRO 413 HG3 0.05 0.11 -0.28 -0.04 2.03 1.88 2j1kM1 PRO 413 HD2 0.02 0.04 0.05 -0.04 3.68 3.74 2j1kM1 PRO 413 HD3 0.03 0.05 -0.16 -0.04 3.65 3.53 2j1kM1 THR 414 H -0.00 0.02 -0.50 -0.55 8.28 7.24 2j1kM1 THR 414 HA 0.01 0.18 0.60 -0.75 4.39 4.42 2j1kM1 THR 414 HB -0.02 0.00 0.07 -0.04 4.32 4.33 2j1kM1 THR 414 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 2j1kM1 GLN 415 H -0.06 0.45 -0.42 -0.55 8.47 7.90 2j1kM1 GLN 415 HA -0.22 -0.04 0.35 -0.75 4.36 3.69 2j1kM1 GLN 415 HB2 -0.38 -0.15 0.14 -0.04 2.15 1.71 2j1kM1 GLN 415 HB3 -0.63 0.03 0.05 -0.04 2.02 1.43 2j1kM1 GLN 415 HG2 -1.51 -0.05 -0.07 -0.04 2.40 0.74 2j1kM1 GLN 415 HG3 -1.07 0.21 -0.33 -0.04 2.39 1.16 2j1kM1 GLN 415 HE21 -0.23 -0.08 0.01 -0.04 6.97 6.63 2j1kM1 GLN 415 HE22 -0.06 0.45 0.02 -0.04 7.69 8.05 2j1kM1 SER 416 H -0.13 0.07 0.19 -0.55 8.46 8.04 2j1kM1 SER 416 HA 0.03 0.04 0.62 -0.75 4.49 4.42 2j1kM1 SER 416 HB2 0.06 0.12 -0.01 -0.04 3.95 4.07 2j1kM1 SER 416 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 2j1kM1 GLN 417 H 0.12 0.04 0.20 -0.55 8.47 8.28 2j1kM1 GLN 417 HA 0.33 0.20 0.56 -0.75 4.36 4.70 2j1kM1 GLN 417 HB2 0.10 -0.04 0.10 -0.04 2.15 2.27 2j1kM1 GLN 417 HB3 0.10 0.10 0.13 -0.04 2.02 2.31 2j1kM1 GLN 417 HG2 0.25 -0.08 0.19 -0.04 2.40 2.71 2j1kM1 GLN 417 HG3 0.18 0.03 0.16 -0.04 2.39 2.72 2j1kM1 GLN 417 HE21 0.04 0.02 0.02 -0.04 6.97 7.00 2j1kM1 GLN 417 HE22 0.06 0.04 0.03 -0.04 7.69 7.78 2j1kM1 PHE 418 H -0.09 0.43 0.34 -0.55 8.34 8.46 2j1kM1 PHE 418 HA 0.08 0.08 0.66 -0.75 4.62 4.68 2j1kM1 PHE 418 HB2 0.05 -0.01 0.07 -0.04 3.15 3.22 2j1kM1 PHE 418 HB3 0.06 0.13 -0.25 -0.04 3.06 2.96 2j1kM1 PHE 418 HD2 0.07 0.16 -0.28 -0.04 7.28 7.19 2j1kM1 PHE 418 HE2 -0.14 0.00 -0.11 -0.04 7.38 7.09 2j1kM1 PHE 418 HZ -0.56 -0.00 -0.09 -0.04 7.32 6.63 2j1kM1 SER 419 H 0.22 0.19 0.19 -0.55 8.46 8.51 2j1kM1 SER 419 HA 0.07 0.24 0.95 -0.75 4.49 5.00 2j1kM1 SER 419 HB2 0.08 -0.02 0.08 -0.04 3.95 4.05 2j1kM1 SER 419 HB3 0.04 -0.01 -0.17 -0.04 3.93 3.75 2j1kM1 LEU 420 H 0.22 0.92 0.28 -0.55 8.37 9.24 2j1kM1 LEU 420 HA 0.18 0.13 0.85 -0.75 4.35 4.76 2j1kM1 LEU 420 HB2 0.39 -0.01 0.21 -0.04 1.64 2.18 2j1kM1 LEU 420 HB3 0.27 0.00 -0.04 -0.04 1.64 1.83 2j1kM1 LEU 420 HG 0.53 0.02 -0.17 -0.04 1.64 1.98 2j1kM1 LEU 420 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.05 2j1kM1 LEU 420 HD23 0.15 0.03 -0.13 -0.04 0.89 0.89 2j1kM1 ILE 421 H 0.07 0.13 0.12 -0.55 8.25 8.02 2j1kM1 ILE 421 HA 0.00 0.27 0.95 -0.75 4.18 4.65 2j1kM1 ILE 421 HB -0.01 -0.11 0.11 -0.04 1.89 1.83 2j1kM1 ILE 421 HG12 -0.02 0.06 -0.14 -0.04 1.49 1.35 2j1kM1 ILE 421 HG13 0.03 -0.14 -0.28 -0.04 1.21 0.78 2j1kM1 ILE 421 HG23 -0.04 0.02 -0.24 -0.04 0.93 0.63 2j1kM1 ILE 421 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 2j1kM1 MET 422 H -0.02 0.90 0.42 -0.55 8.47 9.23 2j1kM1 MET 422 HA -0.24 0.26 0.91 -0.75 4.52 4.70 2j1kM1 MET 422 HB2 0.05 -0.08 0.20 -0.04 2.15 2.28 2j1kM1 MET 422 HB3 -0.58 0.02 -0.00 -0.04 2.03 1.43 2j1kM1 MET 422 HG2 -0.13 0.05 -0.03 -0.04 2.63 2.47 2j1kM1 MET 422 HG3 0.13 0.02 -0.03 -0.04 2.56 2.64 2j1kM1 MET 422 HE3 -0.67 0.02 -0.13 -0.04 2.10 1.27 2j1kM1 GLU 423 H -0.33 0.22 0.17 -0.55 8.60 8.12 2j1kM1 GLU 423 HA -0.06 0.31 1.02 -0.75 4.29 4.81 2j1kM1 GLU 423 HB2 -0.14 -0.18 0.13 -0.04 2.09 1.87 2j1kM1 GLU 423 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.89 2j1kM1 GLU 423 HG2 -0.05 0.15 -0.10 -0.04 2.34 2.30 2j1kM1 GLU 423 HG3 -0.08 -0.06 -0.27 -0.04 2.34 1.89 2j1kM1 PHE 424 H 0.22 0.83 0.33 -0.55 8.34 9.16 2j1kM1 PHE 424 HA 0.09 0.20 0.90 -0.75 4.62 5.05 2j1kM1 PHE 424 HB2 0.21 0.01 -0.01 -0.04 3.15 3.32 2j1kM1 PHE 424 HB3 0.20 -0.05 -0.19 -0.04 3.06 2.99 2j1kM1 PHE 424 HD2 0.12 0.02 -0.51 -0.04 7.28 6.86 2j1kM1 PHE 424 HE2 0.09 0.00 -0.18 -0.04 7.38 7.24 2j1kM1 PHE 424 HZ -0.09 0.02 -0.17 -0.04 7.32 7.04 2j1kM1 ASP 425 H 0.26 0.56 0.23 -0.55 8.40 8.90 2j1kM1 ASP 425 HA 0.06 0.14 0.70 -0.75 4.63 4.78 2j1kM1 ASP 425 HB2 0.07 0.00 0.22 -0.04 2.71 2.95 2j1kM1 ASP 425 HB3 0.13 0.09 0.13 -0.04 2.70 3.01 2j1kM1 GLN 426 H -0.19 0.21 0.18 -0.55 8.47 8.12 2j1kM1 GLN 426 HA -0.04 0.17 0.35 -0.75 4.36 4.08 2j1kM1 GLN 426 HB2 -0.28 0.07 0.15 -0.04 2.15 2.05 2j1kM1 GLN 426 HB3 -0.28 0.04 0.14 -0.04 2.02 1.88 2j1kM1 GLN 426 HG2 -1.99 0.01 -0.19 -0.04 2.40 0.19 2j1kM1 GLN 426 HG3 -0.60 0.05 -0.00 -0.04 2.39 1.79 2j1kM1 GLN 426 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2j1kM1 GLN 426 HE22 -0.14 0.03 0.01 -0.04 7.69 7.55 2j1kM1 PHE 427 H 0.04 -0.06 -0.48 -0.55 8.34 7.28 2j1kM1 PHE 427 HA 0.17 0.25 0.78 -0.75 4.62 5.06 2j1kM1 PHE 427 HB2 0.13 -0.04 -0.05 -0.04 3.15 3.14 2j1kM1 PHE 427 HB3 0.10 0.05 0.08 -0.04 3.06 3.25 2j1kM1 PHE 427 HD2 0.09 0.03 -0.04 -0.04 7.28 7.32 2j1kM1 PHE 427 HE2 0.05 0.03 -0.03 -0.04 7.38 7.38 2j1kM1 PHE 427 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 2j1kM1 GLY 428 H 0.32 0.40 -0.31 -0.55 8.43 8.29 2j1kM1 GLY 428 HA2 0.20 0.07 0.10 -0.51 4.01 3.88 2j1kM1 GLY 428 HA3 0.26 0.14 0.07 -0.51 4.01 3.97 2j1kM1 GLN 429 H 0.43 -0.09 -0.19 -0.55 8.47 8.07 2j1kM1 GLN 429 HA 0.76 0.23 0.76 -0.75 4.36 5.35 2j1kM1 GLN 429 HB2 0.32 -0.14 0.03 -0.04 2.15 2.32 2j1kM1 GLN 429 HB3 0.36 0.14 -0.02 -0.04 2.02 2.47 2j1kM1 GLN 429 HG2 0.32 0.10 -0.14 -0.04 2.40 2.63 2j1kM1 GLN 429 HG3 0.37 -0.09 -0.31 -0.04 2.39 2.33 2j1kM1 GLN 429 HE21 0.12 0.03 -0.03 -0.04 6.97 7.05 2j1kM1 GLN 429 HE22 0.28 -0.12 -0.04 -0.04 7.69 7.77 2j1kM1 LEU 430 H 0.51 0.20 0.09 -0.55 8.37 8.63 2j1kM1 LEU 430 HA -0.35 0.07 0.44 -0.75 4.35 3.76 2j1kM1 LEU 430 HB2 -0.34 0.01 0.03 -0.04 1.64 1.30 2j1kM1 LEU 430 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 2j1kM1 LEU 430 HG -0.37 0.12 -0.03 -0.04 1.64 1.32 2j1kM1 LEU 430 HD13 -1.06 0.05 -0.03 -0.04 0.93 -0.15 2j1kM1 LEU 430 HD23 -0.77 0.01 -0.38 -0.04 0.89 -0.29 2j1kM1 MET 431 H -0.22 0.76 0.50 -0.55 8.47 8.96 2j1kM1 MET 431 HA 0.01 0.17 0.68 -0.75 4.52 4.63 2j1kM1 MET 431 HB2 -0.08 0.05 0.11 -0.04 2.15 2.18 2j1kM1 MET 431 HB3 -0.03 -0.13 0.16 -0.04 2.03 1.99 2j1kM1 MET 431 HG2 0.04 0.01 -0.01 -0.04 2.63 2.63 2j1kM1 MET 431 HG3 0.05 0.08 -0.04 -0.04 2.56 2.61 2j1kM1 MET 431 HE3 -0.02 -0.02 -0.15 -0.04 2.10 1.88 2j1kM1 SER 432 H -0.03 0.18 0.18 -0.55 8.46 8.25 2j1kM1 SER 432 HA -0.07 -0.05 0.66 -0.75 4.49 4.28 2j1kM1 SER 432 HB2 -0.06 0.06 0.13 -0.04 3.95 4.05 2j1kM1 SER 432 HB3 -0.02 0.05 0.09 -0.04 3.93 4.00 2j1kM1 THR 433 H -0.09 -0.02 -0.32 -0.55 8.28 7.31 2j1kM1 THR 433 HA -0.08 0.20 0.20 -0.75 4.39 3.95 2j1kM1 THR 433 HB -0.05 0.03 -0.03 -0.04 4.32 4.23 2j1kM1 THR 433 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 2j1kM1 GLY 434 H -0.12 -0.00 -0.12 -0.55 8.43 7.64 2j1kM1 GLY 434 HA2 -0.06 0.06 0.50 -0.51 4.01 4.00 2j1kM1 GLY 434 HA3 -0.10 0.10 0.34 -0.51 4.01 3.84 2j1kM1 ASN 435 H -0.00 0.11 0.30 -0.55 8.53 8.40 2j1kM1 ASN 435 HA 0.06 0.08 0.62 -0.75 4.76 4.77 2j1kM1 ASN 435 HB2 0.10 -0.15 0.18 -0.04 2.88 2.96 2j1kM1 ASN 435 HB3 0.12 0.14 0.23 -0.04 2.79 3.24 2j1kM1 ASN 435 HD21 0.05 -0.09 0.15 -0.04 7.03 7.10 2j1kM1 ASN 435 HD22 0.07 0.37 0.26 -0.04 7.74 8.41 2j1kM1 ILE 436 H -0.01 0.39 -0.08 -0.55 8.25 8.00 2j1kM1 ILE 436 HA 0.07 0.38 0.83 -0.75 4.18 4.71 2j1kM1 ILE 436 HB -0.05 -0.08 -0.00 -0.04 1.89 1.72 2j1kM1 ILE 436 HG12 0.11 0.09 -0.11 -0.04 1.49 1.54 2j1kM1 ILE 436 HG13 0.13 -0.14 -0.39 -0.04 1.21 0.77 2j1kM1 ILE 436 HG23 -0.13 0.02 -0.11 -0.04 0.93 0.68 2j1kM1 ILE 436 HD13 0.26 -0.01 -0.18 -0.04 0.88 0.92 2j1kM1 ASN 437 H -0.03 0.26 0.09 -0.55 8.53 8.30 2j1kM1 ASN 437 HA -0.22 0.20 0.86 -0.75 4.76 4.84 2j1kM1 ASN 437 HB2 -0.12 -0.15 0.15 -0.04 2.88 2.72 2j1kM1 ASN 437 HB3 -0.14 0.06 -0.48 -0.04 2.79 2.19 2j1kM1 ASN 437 HD21 -0.56 -0.06 -0.11 -0.04 7.03 6.26 2j1kM1 ASN 437 HD22 -0.21 0.44 -0.22 -0.04 7.74 7.71 2j1kM1 SER 438 H -0.08 0.30 0.04 -0.55 8.46 8.18 2j1kM1 SER 438 HA 0.05 0.19 0.30 -0.75 4.49 4.27 2j1kM1 SER 438 HB2 0.09 0.01 0.09 -0.04 3.95 4.11 2j1kM1 SER 438 HB3 0.06 0.19 -0.07 -0.04 3.93 4.06 2j1kM1 THR 439 H -0.03 0.01 -0.47 -0.55 8.28 7.25 2j1kM1 THR 439 HA 0.03 0.13 0.65 -0.75 4.39 4.44 2j1kM1 THR 439 HB 0.01 0.00 0.12 -0.04 4.32 4.40 2j1kM1 THR 439 HG23 -0.06 -0.02 -0.00 -0.04 1.22 1.10 2j1kM1 THR 440 H 0.06 0.33 -0.18 -0.55 8.28 7.95 2j1kM1 THR 440 HA 0.08 0.18 0.88 -0.75 4.39 4.78 2j1kM1 THR 440 HB 0.08 -0.07 0.11 -0.04 4.32 4.40 2j1kM1 THR 440 HG23 0.15 -0.03 -0.09 -0.04 1.22 1.22 2j1kM1 THR 441 H 0.07 0.06 0.12 -0.55 8.28 7.98 2j1kM1 THR 441 HA 0.11 0.01 0.38 -0.75 4.39 4.14 2j1kM1 THR 441 HB 0.01 0.02 0.20 -0.04 4.32 4.51 2j1kM1 THR 441 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 2j1kM1 TRP 442 H 0.21 0.25 0.25 -0.55 7.97 8.14 2j1kM1 TRP 442 HA -0.03 0.25 0.60 -0.75 4.62 4.69 2j1kM1 TRP 442 HB2 0.01 0.09 -0.21 -0.04 3.23 3.07 2j1kM1 TRP 442 HB3 0.04 0.01 -0.01 -0.04 3.23 3.23 2j1kM1 TRP 442 HD1 0.06 -0.03 -0.14 -0.04 7.22 7.07 2j1kM1 TRP 442 HE1 0.09 -0.01 -0.06 -0.04 10.20 10.18 2j1kM1 TRP 442 HE3 -0.03 0.13 -0.18 -0.04 7.59 7.46 2j1kM1 TRP 442 HZ2 0.16 0.01 -0.14 -0.04 7.44 7.42 2j1kM1 TRP 442 HZ3 -0.02 0.00 -0.15 -0.04 7.13 6.92 2j1kM1 TRP 442 HH2 0.10 -0.03 -0.26 -0.04 7.19 6.97 2j1kM1 GLY 443 H -1.01 0.46 0.28 -0.55 8.43 7.62 2j1kM1 GLY 443 HA2 -0.61 0.03 0.31 -0.51 4.01 3.23 2j1kM1 GLY 443 HA3 -0.07 0.09 0.24 -0.51 4.01 3.76 2j1kM1 GLU 444 H 0.03 0.60 0.28 -0.55 8.60 8.97 2j1kM1 GLU 444 HA -0.36 0.29 0.75 -0.75 4.29 4.21 2j1kM1 GLU 444 HB2 0.16 -0.03 0.11 -0.04 2.09 2.29 2j1kM1 GLU 444 HB3 0.17 -0.05 0.14 -0.04 1.99 2.21 2j1kM1 GLU 444 HG2 -0.02 0.00 -0.33 -0.04 2.34 1.95 2j1kM1 GLU 444 HG3 -0.11 0.14 0.10 -0.04 2.34 2.44 2j1kM1 LYS 445 H -0.36 0.49 0.25 -0.55 8.42 8.24 2j1kM1 LYS 445 HA -0.09 0.38 0.88 -0.75 4.32 4.73 2j1kM1 LYS 445 HB2 -2.06 -0.06 0.01 -0.04 1.87 -0.28 2j1kM1 LYS 445 HB3 -0.77 -0.11 0.11 -0.04 1.79 0.98 2j1kM1 LYS 445 HG2 -0.44 0.24 -0.18 -0.04 1.46 1.04 2j1kM1 LYS 445 HG3 -0.62 0.06 0.05 -0.04 1.46 0.91 2j1kM1 LYS 445 HD2 -2.34 -0.07 -0.05 -0.04 1.69 -0.82 2j1kM1 LYS 445 HD3 -0.80 -0.09 -0.07 -0.04 1.68 0.68 2j1kM1 LYS 445 HE2 -0.44 -0.02 0.00 -0.04 2.99 2.50 2j1kM1 LYS 445 HE3 -0.48 -0.11 -0.06 -0.04 2.99 2.31 2j1kM1 PRO 446 HA 0.02 0.05 0.61 -0.51 4.44 4.61 2j1kM1 PRO 446 HB2 0.04 -0.01 -0.13 -0.04 2.28 2.13 2j1kM1 PRO 446 HB3 0.06 0.02 0.04 -0.04 2.02 2.11 2j1kM1 PRO 446 HG2 0.06 -0.04 -0.05 -0.04 2.03 1.96 2j1kM1 PRO 446 HG3 0.06 0.03 -0.06 -0.04 2.03 2.02 2j1kM1 PRO 446 HD2 0.04 0.02 0.07 -0.04 3.68 3.77 2j1kM1 PRO 446 HD3 0.06 0.39 0.05 -0.04 3.65 4.10 2j1kM1 TRP 447 H 0.20 0.11 0.15 -0.55 7.97 7.89 2j1kM1 TRP 447 HA -0.10 0.06 0.58 -0.75 4.62 4.40 2j1kM1 TRP 447 HB2 -0.07 0.05 0.15 -0.04 3.23 3.31 2j1kM1 TRP 447 HB3 -0.04 -0.02 0.13 -0.04 3.23 3.26 2j1kM1 TRP 447 HD1 -0.08 0.03 0.01 -0.04 7.22 7.15 2j1kM1 TRP 447 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.10 2j1kM1 TRP 447 HE3 -0.03 -0.01 -0.25 -0.04 7.59 7.26 2j1kM1 TRP 447 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 2j1kM1 TRP 447 HZ3 -0.02 -0.01 -0.05 -0.04 7.13 7.01 2j1kM1 TRP 447 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2j1kM1 GLY 448 H -0.66 0.16 0.15 -0.55 8.43 7.54 2j1kM1 GLY 448 HA2 -0.63 -0.03 0.30 -0.51 4.01 3.14 2j1kM1 GLY 448 HA3 -0.15 0.15 0.54 -0.51 4.01 4.04 2j1kM1 ASN 449 H -0.12 0.47 -0.21 -0.55 8.53 8.12 2j1kM1 ASN 449 HA -0.06 0.13 0.49 -0.75 4.76 4.57 2j1kM1 ASN 449 HB2 0.02 -0.11 0.14 -0.04 2.88 2.90 2j1kM1 ASN 449 HB3 -0.01 0.11 -0.10 -0.04 2.79 2.76 2j1kM1 ASN 449 HD21 0.04 0.00 -0.10 -0.04 7.03 6.93 2j1kM1 ASN 449 HD22 0.03 0.03 -0.17 -0.04 7.74 7.59 2j1kM1 ASN 450 H 0.07 0.13 0.08 -0.55 8.53 8.27 2j1kM1 ASN 450 HA 0.38 0.24 0.80 -0.75 4.76 5.42 2j1kM1 ASN 450 HB2 0.12 -0.02 0.09 -0.04 2.88 3.03 2j1kM1 ASN 450 HB3 0.27 0.03 0.19 -0.04 2.79 3.24 2j1kM1 ASN 450 HD21 0.05 -0.00 -0.05 -0.04 7.03 6.98 2j1kM1 ASN 450 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 2j1kM1 THR 451 H 0.14 0.02 -0.29 -0.55 8.28 7.60 2j1kM1 THR 451 HA 0.12 0.12 0.54 -0.75 4.39 4.42 2j1kM1 THR 451 HB 0.09 0.03 0.01 -0.04 4.32 4.41 2j1kM1 THR 451 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 2j1kM1 VAL 452 H 0.10 0.18 0.07 -0.55 8.24 8.04 2j1kM1 VAL 452 HA 0.28 0.25 0.50 -0.75 4.13 4.40 2j1kM1 VAL 452 HB 0.01 -0.05 -0.01 -0.04 2.12 2.02 2j1kM1 VAL 452 HG13 -0.04 0.04 -0.50 -0.04 0.97 0.43 2j1kM1 VAL 452 HG23 -0.25 0.05 -0.36 -0.04 0.95 0.35 2j1kM1 GLN 453 H 0.11 0.67 0.05 -0.55 8.47 8.76 2j1kM1 GLN 453 HA 0.12 0.15 0.77 -0.75 4.36 4.64 2j1kM1 GLN 453 HB2 0.15 -0.01 0.21 -0.04 2.15 2.46 2j1kM1 GLN 453 HB3 0.15 -0.04 0.06 -0.04 2.02 2.15 2j1kM1 GLN 453 HG2 0.10 0.07 -0.19 -0.04 2.40 2.33 2j1kM1 GLN 453 HG3 0.09 -0.03 -0.06 -0.04 2.39 2.35 2j1kM1 GLN 453 HE21 0.06 -0.01 -0.06 -0.04 6.97 6.93 2j1kM1 GLN 453 HE22 0.07 -0.03 -0.12 -0.04 7.69 7.57 2j1kM1 PRO 454 HA 0.34 0.20 0.46 -0.51 4.44 4.93 2j1kM1 PRO 454 HB2 0.17 0.00 0.08 -0.04 2.28 2.48 2j1kM1 PRO 454 HB3 0.16 0.08 0.11 -0.04 2.02 2.32 2j1kM1 PRO 454 HG2 0.11 -0.01 0.03 -0.04 2.03 2.11 2j1kM1 PRO 454 HG3 0.10 0.03 0.08 -0.04 2.03 2.20 2j1kM1 PRO 454 HD2 0.11 0.01 0.26 -0.04 3.68 4.02 2j1kM1 PRO 454 HD3 0.11 0.36 0.29 -0.04 3.65 4.37 2j1kM1 ARG 455 H 0.17 0.03 -0.30 -0.55 8.46 7.80 2j1kM1 ARG 455 HA -0.01 0.10 0.44 -0.75 4.34 4.12 2j1kM1 ARG 455 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 2j1kM1 ARG 455 HB3 0.03 -0.03 0.08 -0.04 1.80 1.83 2j1kM1 ARG 455 HG2 -0.09 0.15 -0.05 -0.04 1.67 1.64 2j1kM1 ARG 455 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 2j1kM1 ARG 455 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.10 2j1kM1 ARG 455 HD3 -0.07 0.07 -0.07 -0.04 3.22 3.11 2j1kM1 PRO 456 HA -2.64 0.04 0.42 -0.51 4.44 1.76 2j1kM1 PRO 456 HB2 -0.40 -0.04 0.00 -0.04 2.28 1.80 2j1kM1 PRO 456 HB3 -0.65 0.01 0.07 -0.04 2.02 1.41 2j1kM1 PRO 456 HG2 -0.11 -0.03 0.09 -0.04 2.03 1.94 2j1kM1 PRO 456 HG3 -0.14 0.11 0.13 -0.04 2.03 2.09 2j1kM1 PRO 456 HD2 -0.16 0.01 0.22 -0.04 3.68 3.71 2j1kM1 PRO 456 HD3 -0.06 0.26 0.37 -0.04 3.65 4.18 2j1kM1 SER 457 H -2.08 0.21 0.25 -0.55 8.46 6.31 2j1kM1 SER 457 HA -0.30 0.18 0.75 -0.75 4.49 4.37 2j1kM1 SER 457 HB2 -0.22 0.16 0.02 -0.04 3.95 3.87 2j1kM1 SER 457 HB3 -0.32 0.02 0.08 -0.04 3.93 3.66 2j1kM1 HIS 458 H -0.07 0.21 0.15 -0.55 8.41 8.15 2j1kM1 HIS 458 HA 0.00 0.14 0.50 -0.75 4.63 4.52 2j1kM1 HIS 458 HB2 0.03 0.03 0.10 -0.04 3.26 3.38 2j1kM1 HIS 458 HB3 -0.04 0.03 0.13 -0.04 3.20 3.27 2j1kM1 HIS 458 HD2 -0.04 0.01 0.09 -0.04 6.97 6.99 2j1kM1 HIS 458 HE1 0.02 0.06 -0.03 -0.04 7.75 7.76 2j1kM1 THR 459 H -0.49 0.05 -0.26 -0.55 8.28 7.03 2j1kM1 THR 459 HA 0.01 0.12 0.39 -0.75 4.39 4.15 2j1kM1 THR 459 HB 0.02 0.12 -0.01 -0.04 4.32 4.41 2j1kM1 THR 459 HG23 -0.31 0.01 0.00 -0.04 1.22 0.88 2j1kM1 TRP 460 H 0.29 0.33 -0.46 -0.55 7.97 7.58 2j1kM1 TRP 460 HA -0.00 0.04 0.32 -0.75 4.62 4.22 2j1kM1 TRP 460 HB2 0.09 0.22 0.10 -0.04 3.23 3.60 2j1kM1 TRP 460 HB3 0.12 0.14 0.02 -0.04 3.23 3.47 2j1kM1 TRP 460 HD1 -0.04 -0.12 -0.15 -0.04 7.22 6.86 2j1kM1 TRP 460 HE1 -0.03 0.03 -0.00 -0.04 10.20 10.16 2j1kM1 TRP 460 HE3 0.23 0.09 -0.06 -0.04 7.59 7.80 2j1kM1 TRP 460 HZ2 0.01 0.16 -0.10 -0.04 7.44 7.47 2j1kM1 TRP 460 HZ3 0.24 -0.03 0.01 -0.04 7.13 7.31 2j1kM1 TRP 460 HH2 0.09 0.18 -0.15 -0.04 7.19 7.27 2j1kM1 LYS 461 H 0.23 0.32 -0.40 -0.55 8.42 8.02 2j1kM1 LYS 461 HA 0.09 -0.02 0.17 -0.75 4.32 3.80 2j1kM1 LYS 461 HB2 0.22 0.04 -0.02 -0.04 1.87 2.07 2j1kM1 LYS 461 HB3 0.14 0.04 -0.09 -0.04 1.79 1.85 2j1kM1 LYS 461 HG2 0.07 -0.02 -0.15 -0.04 1.46 1.32 2j1kM1 LYS 461 HG3 0.13 -0.06 -0.11 -0.04 1.46 1.38 2j1kM1 LYS 461 HD2 0.18 0.12 0.08 -0.04 1.69 2.03 2j1kM1 LYS 461 HD3 0.23 -0.06 0.06 -0.04 1.68 1.88 2j1kM1 LYS 461 HE2 0.13 -0.10 -0.04 -0.04 2.99 2.95 2j1kM1 LYS 461 HE3 0.12 0.11 -0.00 -0.04 2.99 3.18 2j1kM1 LEU 462 H 0.09 0.41 -0.48 -0.55 8.37 7.84 2j1kM1 LEU 462 HA 0.02 0.19 0.27 -0.75 4.35 4.07 2j1kM1 LEU 462 HB2 0.03 0.13 0.05 -0.04 1.64 1.80 2j1kM1 LEU 462 HB3 0.02 0.04 0.05 -0.04 1.64 1.70 2j1kM1 LEU 462 HG 0.08 -0.12 -0.01 -0.04 1.64 1.55 2j1kM1 LEU 462 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 2j1kM1 LEU 462 HD23 0.05 0.00 -0.08 -0.04 0.89 0.83 2j1kM1 CYS 463 H -0.01 0.35 -0.47 -0.55 8.50 7.82 2j1kM1 CYS 463 HA -0.04 0.09 0.56 -0.75 4.58 4.44 2j1kM1 CYS 463 HB2 -0.09 0.18 0.01 -0.04 2.97 3.03 2j1kM1 CYS 463 HB3 -0.06 -0.10 0.00 -0.04 2.97 2.78 2j1kM1 MET 464 H -0.14 0.43 -0.40 -0.55 8.47 7.81 2j1kM1 MET 464 HA -0.37 0.07 0.35 -0.75 4.52 3.81 2j1kM1 MET 464 HB2 -0.63 0.14 0.02 -0.04 2.15 1.64 2j1kM1 MET 464 HB3 -1.69 0.02 -0.08 -0.04 2.03 0.24 2j1kM1 MET 464 HG2 -0.24 0.07 -0.03 -0.04 2.63 2.39 2j1kM1 MET 464 HG3 -0.42 -0.07 -0.09 -0.04 2.56 1.93 2j1kM1 MET 464 HE3 -0.68 0.01 -0.28 -0.04 2.10 1.10 2j1kM1 PRO 465 HA 0.01 0.19 0.58 -0.51 4.44 4.71 2j1kM1 PRO 465 HB2 -0.29 0.08 -0.05 -0.04 2.28 1.97 2j1kM1 PRO 465 HB3 -1.21 -0.02 0.03 -0.04 2.02 0.78 2j1kM1 PRO 465 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 2j1kM1 PRO 465 HG3 -0.39 0.06 0.05 -0.04 2.03 1.71 2j1kM1 PRO 465 HD2 -0.40 0.01 0.09 -0.04 3.68 3.34 2j1kM1 PRO 465 HD3 -0.39 0.16 0.06 -0.04 3.65 3.44 2j1kM1 ASN 466 H 0.25 0.64 0.12 -0.55 8.53 9.00 2j1kM1 ASN 466 HA 0.12 -0.09 0.27 -0.75 4.76 4.31 2j1kM1 ASN 466 HB2 0.12 0.39 -0.27 -0.04 2.88 3.08 2j1kM1 ASN 466 HB3 0.03 -0.13 0.07 -0.04 2.79 2.72 2j1kM1 ASN 466 HD21 0.02 -0.07 0.03 -0.04 7.03 6.98 2j1kM1 ASN 466 HD22 0.05 0.55 0.07 -0.04 7.74 8.36 2j1kM1 ARG 467 H 0.20 0.10 0.15 -0.55 8.46 8.36 2j1kM1 ARG 467 HA 0.16 0.26 0.26 -0.75 4.34 4.27 2j1kM1 ARG 467 HB2 0.22 0.03 0.12 -0.04 1.90 2.22 2j1kM1 ARG 467 HB3 0.08 -0.08 0.05 -0.04 1.80 1.81 2j1kM1 ARG 467 HG2 -0.00 -0.04 -0.07 -0.04 1.67 1.51 2j1kM1 ARG 467 HG3 -0.01 0.13 0.06 -0.04 1.67 1.81 2j1kM1 ARG 467 HD2 -0.26 0.02 0.00 -0.04 3.22 2.94 2j1kM1 ARG 467 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 2j1kM1 GLU 468 H 0.04 -0.01 -0.20 -0.55 8.60 7.88 2j1kM1 GLU 468 HA -0.01 0.16 0.53 -0.75 4.29 4.23 2j1kM1 GLU 468 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2j1kM1 GLU 468 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 2j1kM1 GLU 468 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 2j1kM1 GLU 468 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 2j1kM1 VAL 469 H -0.09 -0.00 -0.17 -0.55 8.24 7.44 2j1kM1 VAL 469 HA -0.20 0.04 0.48 -0.75 4.13 3.70 2j1kM1 VAL 469 HB -0.53 0.09 0.06 -0.04 2.12 1.70 2j1kM1 VAL 469 HG13 -0.79 -0.01 -0.07 -0.04 0.97 0.06 2j1kM1 VAL 469 HG23 -0.13 -0.02 0.03 -0.04 0.95 0.79 2j1kM1 TYR 470 H -0.08 0.63 -0.30 -0.55 8.29 7.99 2j1kM1 TYR 470 HA -0.01 0.18 0.81 -0.75 4.56 4.79 2j1kM1 TYR 470 HB2 -0.02 0.08 -0.05 -0.04 3.06 3.03 2j1kM1 TYR 470 HB3 -0.04 0.03 -0.01 -0.04 2.98 2.91 2j1kM1 TYR 470 HD2 -0.02 0.12 -0.15 -0.04 7.15 7.05 2j1kM1 TYR 470 HE2 0.07 0.08 0.06 -0.04 6.85 7.02 2j1kM1 SER 471 H -0.00 0.20 -0.44 -0.55 8.46 7.67 2j1kM1 SER 471 HA 0.02 0.15 0.62 -0.75 4.49 4.52 2j1kM1 SER 471 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 2j1kM1 SER 471 HB3 -0.00 0.08 0.18 -0.04 3.93 4.14 2j1kM1 THR 472 H 0.03 0.08 -0.05 -0.55 8.28 7.79 2j1kM1 THR 472 HA 0.01 0.21 0.69 -0.75 4.39 4.54 2j1kM1 THR 472 HB 0.01 0.03 0.08 -0.04 4.32 4.40 2j1kM1 THR 472 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.12 2j1kM1 PRO 473 HA -0.00 0.33 0.35 -0.51 4.44 4.61 2j1kM1 PRO 473 HB2 -0.02 -0.08 -0.06 -0.04 2.28 2.08 2j1kM1 PRO 473 HB3 -0.04 -0.05 -0.14 -0.04 2.02 1.74 2j1kM1 PRO 473 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 2j1kM1 PRO 473 HG3 -0.02 0.16 0.07 -0.04 2.03 2.20 2j1kM1 PRO 473 HD2 -0.00 0.01 0.15 -0.04 3.68 3.80 2j1kM1 PRO 473 HD3 -0.00 0.18 0.18 -0.04 3.65 3.96 2j1kM1 ALA 474 H -0.05 0.48 0.37 -0.55 8.40 8.66 2j1kM1 ALA 474 HA 0.03 0.15 0.86 -0.75 4.34 4.62 2j1kM1 ALA 474 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 2j1kM1 ALA 475 H -0.00 0.29 0.25 -0.55 8.40 8.39 2j1kM1 ALA 475 HA -0.11 0.38 1.03 -0.75 4.34 4.88 2j1kM1 ALA 475 HB3 -0.05 -0.01 -0.12 -0.04 1.41 1.19 2j1kM1 THR 476 H -0.09 0.58 0.27 -0.55 8.28 8.49 2j1kM1 THR 476 HA 0.06 0.13 0.64 -0.75 4.39 4.46 2j1kM1 THR 476 HB 0.24 -0.07 0.23 -0.04 4.32 4.69 2j1kM1 THR 476 HG23 0.20 0.00 -0.07 -0.04 1.22 1.32 2j1kM1 ILE 477 H 0.04 0.18 0.08 -0.55 8.25 8.00 2j1kM1 ILE 477 HA 0.06 0.19 1.07 -0.75 4.18 4.75 2j1kM1 ILE 477 HB -0.01 -0.04 0.00 -0.04 1.89 1.81 2j1kM1 ILE 477 HG12 0.00 0.01 -0.22 -0.04 1.49 1.25 2j1kM1 ILE 477 HG13 -0.00 0.05 -0.16 -0.04 1.21 1.06 2j1kM1 ILE 477 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 2j1kM1 ILE 477 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.68 2j1kM1 SER 478 H 0.12 0.62 0.30 -0.55 8.46 8.96 2j1kM1 SER 478 HA 0.03 0.12 0.83 -0.75 4.49 4.72 2j1kM1 SER 478 HB2 -0.04 -0.04 0.19 -0.04 3.95 4.03 2j1kM1 SER 478 HB3 0.05 -0.01 -0.09 -0.04 3.93 3.83 2j1kM1 ARG 479 H 0.00 0.10 0.18 -0.55 8.46 8.19 2j1kM1 ARG 479 HA 0.00 0.18 0.64 -0.75 4.34 4.42 2j1kM1 ARG 479 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 2j1kM1 ARG 479 HB3 -0.01 -0.03 0.16 -0.04 1.80 1.89 2j1kM1 ARG 479 HG2 0.00 -0.10 -0.20 -0.04 1.67 1.33 2j1kM1 ARG 479 HG3 0.00 0.08 0.02 -0.04 1.67 1.74 2j1kM1 ARG 479 HD2 0.00 0.02 0.02 -0.04 3.22 3.21 2j1kM1 ARG 479 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2j1kM1 CYS 480 H 0.01 0.74 0.19 -0.55 8.50 8.89 2j1kM1 CYS 480 HA 0.04 0.13 0.77 -0.75 4.58 4.77 2j1kM1 CYS 480 HB2 0.08 0.03 -0.26 -0.04 2.97 2.78 2j1kM1 CYS 480 HB3 0.05 -0.05 -0.34 -0.04 2.97 2.59 2j1kM1 GLY 481 H 0.02 0.14 0.02 -0.55 8.43 8.06 2j1kM1 GLY 481 HA2 0.02 0.11 0.56 -0.51 4.01 4.19 2j1kM1 GLY 481 HA3 0.02 -0.00 0.30 -0.51 4.01 3.81 2j1kM1 LEU 482 H 0.04 0.60 0.32 -0.55 8.37 8.78 2j1kM1 LEU 482 HA 0.01 0.16 0.82 -0.75 4.35 4.58 2j1kM1 LEU 482 HB2 0.08 0.16 0.16 -0.04 1.64 2.00 2j1kM1 LEU 482 HB3 0.10 0.13 0.04 -0.04 1.64 1.87 2j1kM1 LEU 482 HG 0.10 0.02 -0.09 -0.04 1.64 1.63 2j1kM1 LEU 482 HD13 0.31 -0.00 -0.16 -0.04 0.93 1.04 2j1kM1 LEU 482 HD23 0.07 -0.02 -0.22 -0.04 0.89 0.67 2j1kM1 ASP 483 H 0.00 0.82 0.33 -0.55 8.40 9.00 2j1kM1 ASP 483 HA 0.01 0.00 0.39 -0.75 4.63 4.28 2j1kM1 ASP 483 HB2 0.04 0.17 -0.00 -0.04 2.71 2.87 2j1kM1 ASP 483 HB3 0.03 0.11 0.11 -0.04 2.70 2.91 2j1kM1 SER 484 H 0.00 0.19 -0.19 -0.55 8.46 7.91 2j1kM1 SER 484 HA 0.01 0.14 -0.03 -0.75 4.49 3.86 2j1kM1 SER 484 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2j1kM1 SER 484 HB3 0.00 0.03 -0.07 -0.04 3.93 3.86 2j1kM1 ILE 485 H -0.00 0.08 -0.13 -0.55 8.25 7.64 2j1kM1 ILE 485 HA -0.00 0.12 0.48 -0.75 4.18 4.03 2j1kM1 ILE 485 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 2j1kM1 ILE 485 HG12 -0.01 0.05 0.01 -0.04 1.49 1.50 2j1kM1 ILE 485 HG13 -0.01 -0.09 0.02 -0.04 1.21 1.08 2j1kM1 ILE 485 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.81 2j1kM1 ILE 485 HD13 -0.02 0.02 -0.00 -0.04 0.88 0.83 2j1kM1 ALA 486 H 0.00 0.07 -0.10 -0.55 8.40 7.82 2j1kM1 ALA 486 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2j1kM1 ALA 486 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2j1kM1 VAL 487 H 0.01 0.54 -0.07 -0.55 8.24 8.17 2j1kM1 VAL 487 HA 0.01 0.17 0.76 -0.75 4.13 4.31 2j1kM1 VAL 487 HB 0.02 -0.06 0.13 -0.04 2.12 2.18 2j1kM1 VAL 487 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 2j1kM1 VAL 487 HG23 0.02 0.04 -0.14 -0.04 0.95 0.83 2j1kM1 ASP 488 H 0.01 0.25 -0.63 -0.55 8.40 7.48 2j1kM1 ASP 488 HA 0.00 0.05 0.36 -0.75 4.63 4.29 2j1kM1 ASP 488 HB2 0.00 0.02 -0.12 -0.04 2.71 2.57 2j1kM1 ASP 488 HB3 0.00 0.04 0.13 -0.04 2.70 2.84 2j1kM1 GLY 489 H 0.01 0.50 -0.05 -0.55 8.43 8.34 2j1kM1 GLY 489 HA2 0.01 -0.06 0.20 -0.51 4.01 3.65 2j1kM1 GLY 489 HA3 0.00 -0.02 0.25 -0.51 4.01 3.73 2j1kM1 ALA 490 H 0.01 0.24 -0.43 -0.55 8.40 7.68 2j1kM1 ALA 490 HA 0.01 0.10 0.42 -0.75 4.34 4.11 2j1kM1 ALA 490 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2j1kM1 PRO 491 HA 0.01 0.08 0.38 -0.51 4.44 4.41 2j1kM1 PRO 491 HB2 0.01 0.00 0.09 -0.04 2.28 2.34 2j1kM1 PRO 491 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 2j1kM1 PRO 491 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 2j1kM1 PRO 491 HG3 0.01 0.07 0.15 -0.04 2.03 2.22 2j1kM1 PRO 491 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2j1kM1 PRO 491 HD3 0.01 0.21 0.27 -0.04 3.65 4.10 2j1kM1 SER 492 H 0.02 0.09 -0.25 -0.55 8.46 7.76 2j1kM1 SER 492 HA 0.02 0.23 0.52 -0.75 4.49 4.50 2j1kM1 SER 492 HB2 0.02 0.06 0.24 -0.04 3.95 4.23 2j1kM1 SER 492 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 2j1kM1 ARG 493 H 0.02 0.48 -0.62 -0.55 8.46 7.79 2j1kM1 ARG 493 HA 0.05 0.15 0.84 -0.75 4.34 4.62 2j1kM1 ARG 493 HB2 0.03 0.10 0.01 -0.04 1.90 1.99 2j1kM1 ARG 493 HB3 0.04 0.05 0.20 -0.04 1.80 2.04 2j1kM1 ARG 493 HG2 0.03 -0.11 -0.35 -0.04 1.67 1.19 2j1kM1 ARG 493 HG3 0.03 -0.04 -0.02 -0.04 1.67 1.59 2j1kM1 ARG 493 HD2 0.04 -0.03 0.02 -0.04 3.22 3.20 2j1kM1 ARG 493 HD3 0.05 0.07 0.05 -0.04 3.22 3.35 2j1kM1 SER 494 H 0.02 0.31 -0.03 -0.55 8.46 8.21 2j1kM1 SER 494 HA 0.03 0.06 0.94 -0.75 4.49 4.76 2j1kM1 SER 494 HB2 0.01 0.10 0.08 -0.04 3.95 4.10 2j1kM1 SER 494 HB3 0.01 0.00 -0.05 -0.04 3.93 3.84 2j1kM1 ILE 495 H 0.01 0.56 0.17 -0.55 8.25 8.43 2j1kM1 ILE 495 HA -0.08 0.25 0.63 -0.75 4.18 4.22 2j1kM1 ILE 495 HB -0.42 0.12 0.08 -0.04 1.89 1.63 2j1kM1 ILE 495 HG12 0.04 0.05 -0.05 -0.04 1.49 1.48 2j1kM1 ILE 495 HG13 -0.01 -0.03 -0.23 -0.04 1.21 0.89 2j1kM1 ILE 495 HG23 -0.17 -0.00 -0.20 -0.04 0.93 0.52 2j1kM1 ILE 495 HD13 -0.11 -0.03 -0.10 -0.04 0.88 0.59 2j1kM1 ASP 496 H -0.14 0.61 0.24 -0.55 8.40 8.56 2j1kM1 ASP 496 HA -0.02 0.23 0.99 -0.75 4.63 5.07 2j1kM1 ASP 496 HB2 -0.06 -0.09 -0.03 -0.04 2.71 2.48 2j1kM1 ASP 496 HB3 -0.03 0.01 -0.07 -0.04 2.70 2.56 2j1kM1 CYS 497 H 0.01 0.66 0.16 -0.55 8.50 8.78 2j1kM1 CYS 497 HA -0.32 0.27 0.79 -0.75 4.58 4.56 2j1kM1 CYS 497 HB2 -0.07 -0.01 -0.09 -0.04 2.97 2.76 2j1kM1 CYS 497 HB3 0.14 0.02 0.03 -0.04 2.97 3.12 2j1kM1 MET 498 H -0.21 0.70 0.24 -0.55 8.47 8.65 2j1kM1 MET 498 HA -0.03 0.30 1.07 -0.75 4.52 5.10 2j1kM1 MET 498 HB2 -0.07 -0.05 -0.01 -0.04 2.15 1.98 2j1kM1 MET 498 HB3 -0.13 -0.03 0.09 -0.04 2.03 1.92 2j1kM1 MET 498 HG2 -0.13 -0.00 -0.47 -0.04 2.63 1.99 2j1kM1 MET 498 HG3 -0.07 0.01 -0.35 -0.04 2.56 2.10 2j1kM1 MET 498 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.87 2j1kM1 LEU 499 H -0.36 0.54 0.27 -0.55 8.37 8.28 2j1kM1 LEU 499 HA -0.61 0.40 1.02 -0.75 4.35 4.40 2j1kM1 LEU 499 HB2 -1.92 -0.01 0.06 -0.04 1.64 -0.27 2j1kM1 LEU 499 HB3 -0.79 -0.06 0.19 -0.04 1.64 0.95 2j1kM1 LEU 499 HG -0.47 0.03 -0.36 -0.04 1.64 0.80 2j1kM1 LEU 499 HD13 -0.83 0.03 -0.13 -0.04 0.93 -0.04 2j1kM1 LEU 499 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.49 2j1kM1 ILE 500 H -0.32 0.59 0.30 -0.55 8.25 8.26 2j1kM1 ILE 500 HA -0.17 0.27 1.02 -0.75 4.18 4.54 2j1kM1 ILE 500 HB -0.15 -0.11 0.07 -0.04 1.89 1.66 2j1kM1 ILE 500 HG12 -0.12 0.01 -0.19 -0.04 1.49 1.15 2j1kM1 ILE 500 HG13 -0.17 0.05 -0.13 -0.04 1.21 0.92 2j1kM1 ILE 500 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 2j1kM1 ILE 500 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2j1kM1 ILE 501 H -0.19 1.01 0.31 -0.55 8.25 8.83 2j1kM1 ILE 501 HA -0.31 0.17 0.95 -0.75 4.18 4.24 2j1kM1 ILE 501 HB -0.38 -0.08 0.15 -0.04 1.89 1.54 2j1kM1 ILE 501 HG12 -0.53 0.01 -0.11 -0.04 1.49 0.83 2j1kM1 ILE 501 HG13 -0.32 -0.07 -0.37 -0.04 1.21 0.42 2j1kM1 ILE 501 HG23 -0.85 0.02 -0.09 -0.04 0.93 -0.02 2j1kM1 ILE 501 HD13 -0.32 -0.02 -0.13 -0.04 0.88 0.37 2j1kM1 ASN 502 H -0.14 0.60 0.26 -0.55 8.53 8.69 2j1kM1 ASN 502 HA -0.03 -0.14 0.31 -0.75 4.76 4.15 2j1kM1 ASN 502 HB2 -0.00 0.10 -0.27 -0.04 2.88 2.66 2j1kM1 ASN 502 HB3 0.01 0.08 0.16 -0.04 2.79 3.00 2j1kM1 ASN 502 HD21 0.26 0.16 -0.09 -0.04 7.03 7.31 2j1kM1 ASN 502 HD22 0.16 0.35 -0.03 -0.04 7.74 8.18 2j1kM1 LYS 503 H -0.07 0.00 -0.37 -0.55 8.42 7.42 2j1kM1 LYS 503 HA -0.03 0.18 0.65 -0.75 4.32 4.37 2j1kM1 LYS 503 HB2 -0.06 -0.03 -0.06 -0.04 1.87 1.68 2j1kM1 LYS 503 HB3 -0.05 -0.09 -0.05 -0.04 1.79 1.56 2j1kM1 LYS 503 HG2 -0.03 0.13 -0.19 -0.04 1.46 1.33 2j1kM1 LYS 503 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 2j1kM1 LYS 503 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.54 2j1kM1 LYS 503 HD3 -0.04 -0.07 -0.09 -0.04 1.68 1.43 2j1kM1 LYS 503 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.81 2j1kM1 LYS 503 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 2j1kM1 PRO 504 HA -0.03 0.06 0.25 -0.51 4.44 4.21 2j1kM1 PRO 504 HB2 -0.02 -0.07 0.01 -0.04 2.28 2.17 2j1kM1 PRO 504 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 2j1kM1 PRO 504 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2j1kM1 PRO 504 HG3 -0.03 0.13 0.08 -0.04 2.03 2.17 2j1kM1 PRO 504 HD2 -0.02 -0.01 0.20 -0.04 3.68 3.81 2j1kM1 PRO 504 HD3 -0.02 0.40 0.31 -0.04 3.65 4.30 2j1kM1 LYS 505 H -0.03 0.28 -0.03 -0.55 8.42 8.09 2j1kM1 LYS 505 HA -0.02 0.06 0.42 -0.75 4.32 4.03 2j1kM1 LYS 505 HB2 -0.02 0.16 -0.18 -0.04 1.87 1.79 2j1kM1 LYS 505 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 2j1kM1 LYS 505 HG2 -0.03 -0.06 -0.09 -0.04 1.46 1.24 2j1kM1 LYS 505 HG3 -0.02 -0.05 -0.18 -0.04 1.46 1.16 2j1kM1 LYS 505 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 2j1kM1 LYS 505 HD3 -0.02 0.06 0.00 -0.04 1.68 1.69 2j1kM1 LYS 505 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2j1kM1 LYS 505 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2j1kM1 GLY 506 H -0.02 0.15 0.03 -0.55 8.43 8.05 2j1kM1 GLY 506 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 2j1kM1 GLY 506 HA3 -0.02 -0.04 0.25 -0.51 4.01 3.70 2j1kM1 VAL 507 H -0.02 0.06 0.15 -0.55 8.24 7.88 2j1kM1 VAL 507 HA -0.03 0.26 0.81 -0.75 4.13 4.42 2j1kM1 VAL 507 HB -0.02 0.01 0.17 -0.04 2.12 2.24 2j1kM1 VAL 507 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2j1kM1 VAL 507 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 2j1kM1 ALA 508 H -0.02 0.38 -0.12 -0.55 8.40 8.09 2j1kM1 ALA 508 HA -0.00 -0.05 0.41 -0.75 4.34 3.94 2j1kM1 ALA 508 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 2j1kM1 THR 509 H -0.02 0.34 0.32 -0.55 8.28 8.37 2j1kM1 THR 509 HA -0.20 0.16 0.71 -0.75 4.39 4.31 2j1kM1 THR 509 HB -0.23 -0.02 -0.17 -0.04 4.32 3.86 2j1kM1 THR 509 HG23 -0.70 0.00 -0.06 -0.04 1.22 0.42 2j1kM1 TYR 510 H 0.11 0.38 0.20 -0.55 8.29 8.43 2j1kM1 TYR 510 HA -0.00 0.27 0.87 -0.75 4.56 4.94 2j1kM1 TYR 510 HB2 0.10 -0.11 -0.01 -0.04 3.06 3.01 2j1kM1 TYR 510 HB3 -0.03 0.05 0.01 -0.04 2.98 2.96 2j1kM1 TYR 510 HD2 0.02 0.12 -0.08 -0.04 7.15 7.17 2j1kM1 TYR 510 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.71 2j1kM1 THR 511 H 0.08 0.22 0.17 -0.55 8.28 8.20 2j1kM1 THR 511 HA 0.14 0.31 0.94 -0.75 4.39 5.03 2j1kM1 THR 511 HB -0.02 -0.01 -0.01 -0.04 4.32 4.23 2j1kM1 THR 511 HG23 0.00 -0.01 -0.29 -0.04 1.22 0.88 2j1kM1 LEU 512 H 0.07 0.52 0.28 -0.55 8.37 8.70 2j1kM1 LEU 512 HA -0.20 0.26 0.80 -0.75 4.35 4.44 2j1kM1 LEU 512 HB2 0.09 -0.07 0.14 -0.04 1.64 1.77 2j1kM1 LEU 512 HB3 -0.25 0.01 -0.02 -0.04 1.64 1.34 2j1kM1 LEU 512 HG 0.04 -0.04 -0.23 -0.04 1.64 1.37 2j1kM1 LEU 512 HD13 0.19 0.01 -0.11 -0.04 0.93 0.98 2j1kM1 LEU 512 HD23 -0.35 0.05 0.06 -0.04 0.89 0.61 2j1kM1 THR 513 H -0.30 0.67 0.27 -0.55 8.28 8.36 2j1kM1 THR 513 HA -0.12 0.26 1.04 -0.75 4.39 4.82 2j1kM1 THR 513 HB -0.17 -0.06 0.14 -0.04 4.32 4.19 2j1kM1 THR 513 HG23 -0.06 -0.02 -0.31 -0.04 1.22 0.79 2j1kM1 PHE 514 H 0.05 0.64 0.26 -0.55 8.34 8.74 2j1kM1 PHE 514 HA -0.30 0.24 0.87 -0.75 4.62 4.68 2j1kM1 PHE 514 HB2 -0.03 -0.05 0.19 -0.04 3.15 3.23 2j1kM1 PHE 514 HB3 -0.52 0.01 -0.06 -0.04 3.06 2.45 2j1kM1 PHE 514 HD2 0.07 0.05 -0.08 -0.04 7.28 7.29 2j1kM1 PHE 514 HE2 0.23 0.01 -0.16 -0.04 7.38 7.41 2j1kM1 PHE 514 HZ 0.21 0.00 -0.16 -0.04 7.32 7.33 2j1kM1 ARG 515 H -0.30 0.76 0.21 -0.55 8.46 8.58 2j1kM1 ARG 515 HA -0.16 0.28 1.12 -0.75 4.34 4.83 2j1kM1 ARG 515 HB2 -0.12 -0.05 -0.10 -0.04 1.90 1.59 2j1kM1 ARG 515 HB3 -0.16 -0.04 0.09 -0.04 1.80 1.66 2j1kM1 ARG 515 HG2 -0.08 -0.02 -0.34 -0.04 1.67 1.19 2j1kM1 ARG 515 HG3 -0.05 0.05 -0.32 -0.04 1.67 1.30 2j1kM1 ARG 515 HD2 -0.03 -0.02 -0.15 -0.04 3.22 2.98 2j1kM1 ARG 515 HD3 -0.06 -0.00 -0.13 -0.04 3.22 2.99 2j1kM1 PHE 516 H -0.26 0.68 0.36 -0.55 8.34 8.57 2j1kM1 PHE 516 HA -0.20 0.27 0.83 -0.75 4.62 4.77 2j1kM1 PHE 516 HB2 -0.91 -0.03 0.18 -0.04 3.15 2.34 2j1kM1 PHE 516 HB3 -0.21 0.04 0.01 -0.04 3.06 2.86 2j1kM1 PHE 516 HD2 -0.35 0.08 -0.06 -0.04 7.28 6.91 2j1kM1 PHE 516 HE2 -0.22 0.01 -0.13 -0.04 7.38 7.00 2j1kM1 PHE 516 HZ -2.16 -0.01 -0.16 -0.04 7.32 4.96 2j1kM1 LEU 517 H -0.18 0.76 0.38 -0.55 8.37 8.79 2j1kM1 LEU 517 HA 0.04 0.09 0.83 -0.75 4.35 4.55 2j1kM1 LEU 517 HB2 -0.08 0.03 -0.07 -0.04 1.64 1.48 2j1kM1 LEU 517 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2j1kM1 LEU 517 HG -0.07 -0.02 -0.63 -0.04 1.64 0.89 2j1kM1 LEU 517 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.70 2j1kM1 LEU 517 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2j1kM1 ASN 518 H 0.05 0.16 0.17 -0.55 8.53 8.36 2j1kM1 ASN 518 HA 0.04 0.02 0.36 -0.75 4.76 4.43 2j1kM1 ASN 518 HB2 -0.05 0.10 -0.13 -0.04 2.88 2.76 2j1kM1 ASN 518 HB3 -0.01 0.04 0.12 -0.04 2.79 2.91 2j1kM1 ASN 518 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 2j1kM1 ASN 518 HD22 -0.03 0.04 -0.18 -0.04 7.74 7.53 2j1kM1 PHE 519 H 0.25 0.12 -0.14 -0.55 8.34 8.02 2j1kM1 PHE 519 HA 0.06 0.11 0.42 -0.75 4.62 4.46 2j1kM1 PHE 519 HB2 0.03 0.16 -0.01 -0.04 3.15 3.29 2j1kM1 PHE 519 HB3 0.03 0.06 -0.03 -0.04 3.06 3.08 2j1kM1 PHE 519 HD2 0.05 -0.03 -0.18 -0.04 7.28 7.08 2j1kM1 PHE 519 HE2 -0.06 0.05 -0.16 -0.04 7.38 7.17 2j1kM1 PHE 519 HZ -0.10 -0.03 -0.10 -0.04 7.32 7.04 2j1kM1 ASN 520 H 0.13 -0.07 -0.29 -0.55 8.53 7.75 2j1kM1 ASN 520 HA 0.09 0.19 0.62 -0.75 4.76 4.89 2j1kM1 ASN 520 HB2 0.05 0.00 0.12 -0.04 2.88 3.01 2j1kM1 ASN 520 HB3 0.07 0.08 0.11 -0.04 2.79 3.01 2j1kM1 ASN 520 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 2j1kM1 ASN 520 HD22 0.04 0.02 -0.01 -0.04 7.74 7.74 2j1kM1 ARG 521 H 0.04 0.35 -0.42 -0.55 8.46 7.88 2j1kM1 ARG 521 HA 0.03 0.01 0.62 -0.75 4.34 4.24 2j1kM1 ARG 521 HB2 0.01 0.21 0.13 -0.04 1.90 2.20 2j1kM1 ARG 521 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 2j1kM1 ARG 521 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 2j1kM1 ARG 521 HG3 0.01 -0.09 0.06 -0.04 1.67 1.60 2j1kM1 ARG 521 HD2 -0.02 0.08 -0.07 -0.04 3.22 3.17 2j1kM1 ARG 521 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.10 2j1kM1 LEU 522 H 0.07 0.39 -0.24 -0.55 8.37 8.04 2j1kM1 LEU 522 HA 0.05 0.24 0.41 -0.75 4.35 4.30 2j1kM1 LEU 522 HB2 0.11 0.02 0.05 -0.04 1.64 1.77 2j1kM1 LEU 522 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 2j1kM1 LEU 522 HG 0.11 0.00 -0.05 -0.04 1.64 1.66 2j1kM1 LEU 522 HD13 0.24 -0.01 -0.20 -0.04 0.93 0.93 2j1kM1 LEU 522 HD23 0.08 -0.00 -0.25 -0.04 0.89 0.68 2j1kM1 SER 523 H 0.04 0.41 0.31 -0.55 8.46 8.67 2j1kM1 SER 523 HA 0.03 0.12 0.56 -0.75 4.49 4.44 2j1kM1 SER 523 HB2 0.02 -0.06 0.11 -0.04 3.95 3.97 2j1kM1 SER 523 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2j1kM1 GLY 524 H 0.04 0.28 -0.07 -0.55 8.43 8.13 2j1kM1 GLY 524 HA2 0.03 0.02 0.32 -0.51 4.01 3.86 2j1kM1 GLY 524 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 2j1kM1 GLY 525 H 0.02 0.06 0.11 -0.55 8.43 8.08 2j1kM1 GLY 525 HA2 0.03 0.20 0.45 -0.51 4.01 4.18 2j1kM1 GLY 525 HA3 0.02 -0.05 0.25 -0.51 4.01 3.73 2j1kM1 THR 526 H 0.07 0.68 0.36 -0.55 8.28 8.84 2j1kM1 THR 526 HA 0.06 0.09 0.85 -0.75 4.39 4.64 2j1kM1 THR 526 HB 0.14 -0.03 0.03 -0.04 4.32 4.43 2j1kM1 THR 526 HG23 0.09 0.06 -0.07 -0.04 1.22 1.26 2j1kM1 LEU 527 H 0.06 0.13 0.13 -0.55 8.37 8.14 2j1kM1 LEU 527 HA 0.09 0.21 0.70 -0.75 4.35 4.60 2j1kM1 LEU 527 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 2j1kM1 LEU 527 HB3 0.05 -0.09 0.16 -0.04 1.64 1.71 2j1kM1 LEU 527 HG 0.06 0.09 -0.01 -0.04 1.64 1.74 2j1kM1 LEU 527 HD13 0.04 0.02 -0.03 -0.04 0.93 0.91 2j1kM1 LEU 527 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2j1kM1 PHE 528 H 0.23 0.76 0.29 -0.55 8.34 9.07 2j1kM1 PHE 528 HA 0.10 0.08 0.47 -0.75 4.62 4.51 2j1kM1 PHE 528 HB2 0.11 0.02 -0.01 -0.04 3.15 3.23 2j1kM1 PHE 528 HB3 0.08 0.06 0.28 -0.04 3.06 3.44 2j1kM1 PHE 528 HD2 0.13 -0.01 -0.01 -0.04 7.28 7.36 2j1kM1 PHE 528 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 2j1kM1 PHE 528 HZ -1.23 -0.02 -0.11 -0.04 7.32 5.92 2j1kM1 LYS 529 H 0.01 0.52 -0.00 -0.55 8.42 8.39 2j1kM1 LYS 529 HA -0.10 0.23 0.98 -0.75 4.32 4.68 2j1kM1 LYS 529 HB2 0.00 0.02 -0.06 -0.04 1.87 1.79 2j1kM1 LYS 529 HB3 -0.00 -0.15 0.24 -0.04 1.79 1.84 2j1kM1 LYS 529 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 2j1kM1 LYS 529 HG3 -0.03 0.07 0.05 -0.04 1.46 1.50 2j1kM1 LYS 529 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 2j1kM1 LYS 529 HD3 -0.00 -0.13 0.06 -0.04 1.68 1.57 2j1kM1 LYS 529 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.88 2j1kM1 LYS 529 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2j1kM1 THR 530 H -0.18 0.79 0.33 -0.55 8.28 8.67 2j1kM1 THR 530 HA -0.05 0.17 0.41 -0.75 4.39 4.16 2j1kM1 THR 530 HB 0.09 -0.00 0.09 -0.04 4.32 4.45 2j1kM1 THR 530 HG23 -0.33 0.06 -0.02 -0.04 1.22 0.89 2j1kM1 ASP 531 H 0.02 0.53 0.26 -0.55 8.40 8.67 2j1kM1 ASP 531 HA -0.00 -0.03 0.57 -0.75 4.63 4.42 2j1kM1 ASP 531 HB2 0.03 -0.04 0.10 -0.04 2.71 2.75 2j1kM1 ASP 531 HB3 0.01 0.17 0.07 -0.04 2.70 2.91 2j1kM1 VAL 532 H -0.01 0.05 0.16 -0.55 8.24 7.90 2j1kM1 VAL 532 HA 0.03 0.19 0.73 -0.75 4.13 4.32 2j1kM1 VAL 532 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2j1kM1 VAL 532 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 2j1kM1 VAL 532 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2j1kM1 LEU 533 H 0.08 0.88 0.40 -0.55 8.37 9.19 2j1kM1 LEU 533 HA -0.07 0.11 0.80 -0.75 4.35 4.43 2j1kM1 LEU 533 HB2 0.26 -0.03 0.07 -0.04 1.64 1.90 2j1kM1 LEU 533 HB3 -0.02 -0.00 -0.05 -0.04 1.64 1.53 2j1kM1 LEU 533 HG 0.18 0.21 -0.15 -0.04 1.64 1.83 2j1kM1 LEU 533 HD13 0.42 -0.03 -0.12 -0.04 0.93 1.17 2j1kM1 LEU 533 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 2j1kM1 THR 534 H -0.29 0.22 0.20 -0.55 8.28 7.86 2j1kM1 THR 534 HA -0.00 0.46 1.16 -0.75 4.39 5.25 2j1kM1 THR 534 HB -0.09 -0.06 0.11 -0.04 4.32 4.24 2j1kM1 THR 534 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2j1kM1 PHE 535 H 0.20 0.64 0.37 -0.55 8.34 9.00 2j1kM1 PHE 535 HA 0.05 0.16 0.76 -0.75 4.62 4.84 2j1kM1 PHE 535 HB2 0.10 -0.04 -0.02 -0.04 3.15 3.15 2j1kM1 PHE 535 HB3 0.06 -0.01 0.12 -0.04 3.06 3.20 2j1kM1 PHE 535 HD2 0.14 0.00 -0.07 -0.04 7.28 7.31 2j1kM1 PHE 535 HE2 0.19 0.05 -0.09 -0.04 7.38 7.49 2j1kM1 PHE 535 HZ 0.08 0.04 -0.16 -0.04 7.32 7.23 2j1kM1 THR 536 H 0.21 0.28 0.21 -0.55 8.28 8.43 2j1kM1 THR 536 HA -0.06 0.37 1.06 -0.75 4.39 5.01 2j1kM1 THR 536 HB 0.06 -0.04 0.05 -0.04 4.32 4.35 2j1kM1 THR 536 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 2j1kM1 TYR 537 H -0.32 0.59 0.34 -0.55 8.29 8.35 2j1kM1 TYR 537 HA 0.13 0.10 0.45 -0.75 4.56 4.50 2j1kM1 TYR 537 HB2 -0.17 -0.00 0.12 -0.04 3.06 2.96 2j1kM1 TYR 537 HB3 -0.17 0.06 0.00 -0.04 2.98 2.83 2j1kM1 TYR 537 HD2 -0.04 0.07 -0.41 -0.04 7.15 6.73 2j1kM1 TYR 537 HE2 -0.08 0.05 -0.43 -0.04 6.85 6.34 2j1kM1 VAL 538 H 0.59 0.14 0.13 -0.55 8.24 8.56 2j1kM1 VAL 538 HA 0.13 0.06 0.71 -0.75 4.13 4.27 2j1kM1 VAL 538 HB 0.12 -0.06 0.16 -0.04 2.12 2.30 2j1kM1 VAL 538 HG13 0.05 0.07 -0.02 -0.04 0.97 1.03 2j1kM1 VAL 538 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 2j1kM1 GLY 539 H 0.08 0.55 0.43 -0.55 8.43 8.93 2j1kM1 GLY 539 HA2 0.16 0.15 0.43 -0.51 4.01 4.24 2j1kM1 GLY 539 HA3 0.05 0.19 0.31 -0.51 4.01 4.05 2j1kM1 GLU 540 H 0.02 0.39 0.13 -0.55 8.60 8.59 2j1kM1 GLU 540 HA 0.06 -0.13 0.56 -0.75 4.29 4.03 2j1kM1 GLU 540 HB2 -0.11 -0.00 -0.19 -0.04 2.09 1.75 2j1kM1 GLU 540 HB3 -0.05 0.28 -0.03 -0.04 1.99 2.15 2j1kM1 GLU 540 HG2 0.09 -0.00 -0.07 -0.04 2.34 2.32 2j1kM1 GLU 540 HG3 0.08 0.25 -0.10 -0.04 2.34 2.52 2j1kM1 ASN 541 H 0.06 0.01 0.15 -0.55 8.53 8.20 2j1kM1 ASN 541 HA 0.04 0.14 0.65 -0.75 4.76 4.84 2j1kM1 ASN 541 HB2 0.05 -0.05 0.10 -0.04 2.88 2.94 2j1kM1 ASN 541 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 2j1kM1 ASN 541 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2j1kM1 ASN 541 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 2j1kM1 GLN 542 H 0.06 0.14 0.04 -0.55 8.47 8.16 2j1kM1 GLN 542 HA 0.10 0.11 0.07 -0.75 4.36 3.90 2j1kM1 GLN 542 HB2 0.08 0.08 0.07 -0.04 2.15 2.34 2j1kM1 GLN 542 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 2j1kM1 GLN 542 HG2 0.10 -0.01 -0.00 -0.04 2.40 2.45 2j1kM1 GLN 542 HG3 0.11 -0.02 0.01 -0.04 2.39 2.45 2j1kM1 GLN 542 HE21 0.20 -0.06 -0.11 -0.04 6.97 6.95 2j1kM1 GLN 542 HE22 0.21 0.02 -0.03 -0.04 7.69 7.85