============================================================================= 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 -95.859 35.374-172.762 -99.200 -91.000 TRP6 6 1.020 -94.075 36.097-174.122 -99.200 -91.000 PHE 16 1.000 -102.413 47.859-159.908 -99.200 -91.000 PHE 26 1.000 -90.618 39.099-170.465 -99.200 -91.000 PHE 42 1.000 -89.614 42.558-161.931 -99.200 -91.000 TYR 48 0.840 -92.449 53.436-156.652 -99.200 -91.000 PHE 58 1.000 -90.750 47.926-155.125 -99.200 -91.000 PHE 64 1.000 -99.585 32.688-160.204 -99.200 -91.000 PHE 67 1.000 -108.944 24.601-159.675 -99.200 -91.000 TRP 82 1.040 -100.513 35.424-165.915 -99.200 -91.000 TRP6 82 1.020 -98.157 35.569-165.786 -99.200 -91.000 TRP 87 1.040 -92.024 25.957-179.791 -99.200 -91.000 TRP6 87 1.020 -91.758 25.772-182.127 -99.200 -91.000 HIS 98 0.900 -105.159 19.801-168.397 -99.200 -91.000 TRP 100 1.040 -102.777 28.169-168.316 -99.200 -91.000 TRP6 100 1.020 -103.909 30.234-168.148 -99.200 -91.000 TYR 110 0.840 -90.513 25.050-153.890 -99.200 -91.000 TYR 150 0.840 -99.901 26.190-156.311 -99.200 -91.000 PHE 154 1.000 -91.086 38.268-159.586 -99.200 -91.000 PHE 156 1.000 -88.166 44.314-157.575 -99.200 -91.000 PHE 159 1.000 -84.995 49.793-154.027 -99.200 -91.000 PHE 168 1.000 -87.101 49.254-159.758 -99.200 -91.000 PHE 175 1.000 -85.336 35.387-158.853 -99.200 -91.000 TYR 177 0.840 -91.418 28.151-159.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1kR1 ALA 361 HA -0.03 -0.09 0.17 -0.75 4.34 3.64 2j1kR1 ALA 361 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.37 2j1kR1 PRO 362 HA -0.03 0.31 0.70 -0.51 4.44 4.91 2j1kR1 PRO 362 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 2j1kR1 PRO 362 HB3 -0.02 -0.07 0.16 -0.04 2.02 2.05 2j1kR1 PRO 362 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 2j1kR1 PRO 362 HG3 -0.05 -0.03 0.06 -0.04 2.03 1.97 2j1kR1 PRO 362 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 2j1kR1 PRO 362 HD3 -0.04 0.07 0.07 -0.04 3.65 3.71 2j1kR1 ILE 363 H -0.04 0.60 0.28 -0.55 8.25 8.54 2j1kR1 ILE 363 HA -0.05 0.02 0.50 -0.75 4.18 3.89 2j1kR1 ILE 363 HB 0.00 0.13 -0.18 -0.04 1.89 1.80 2j1kR1 ILE 363 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.45 2j1kR1 ILE 363 HG13 0.11 -0.10 -0.15 -0.04 1.21 1.03 2j1kR1 ILE 363 HG23 -0.02 0.05 -0.12 -0.04 0.93 0.80 2j1kR1 ILE 363 HD13 -0.19 -0.02 -0.36 -0.04 0.88 0.27 2j1kR1 THR 364 H -0.15 0.24 0.18 -0.55 8.28 8.00 2j1kR1 THR 364 HA -0.19 0.33 1.09 -0.75 4.39 4.87 2j1kR1 THR 364 HB -0.33 0.05 0.17 -0.04 4.32 4.17 2j1kR1 THR 364 HG23 -0.49 -0.02 -0.25 -0.04 1.22 0.41 2j1kR1 LEU 365 H -0.26 0.71 0.34 -0.55 8.37 8.61 2j1kR1 LEU 365 HA -0.64 0.22 0.90 -0.75 4.35 4.08 2j1kR1 LEU 365 HB2 -0.28 -0.01 0.16 -0.04 1.64 1.47 2j1kR1 LEU 365 HB3 -1.03 0.00 -0.01 -0.04 1.64 0.56 2j1kR1 LEU 365 HG -0.52 -0.03 -0.17 -0.04 1.64 0.88 2j1kR1 LEU 365 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 2j1kR1 LEU 365 HD23 -1.81 -0.01 -0.14 -0.04 0.89 -1.11 2j1kR1 TRP 366 H -0.52 0.86 0.41 -0.55 7.97 8.18 2j1kR1 TRP 366 HA -0.65 0.22 0.80 -0.75 4.62 4.24 2j1kR1 TRP 366 HB2 -0.38 0.07 0.26 -0.04 3.23 3.14 2j1kR1 TRP 366 HB3 -0.31 -0.01 -0.33 -0.04 3.23 2.53 2j1kR1 TRP 366 HD1 -0.36 0.14 -0.13 -0.04 7.22 6.83 2j1kR1 TRP 366 HE1 -0.10 0.39 -0.18 -0.04 10.20 10.27 2j1kR1 TRP 366 HE3 0.04 0.01 -0.12 -0.04 7.59 7.48 2j1kR1 TRP 366 HZ2 -0.03 0.03 -0.10 -0.04 7.44 7.31 2j1kR1 TRP 366 HZ3 0.23 -0.02 -0.13 -0.04 7.13 7.17 2j1kR1 TRP 366 HH2 0.02 -0.04 -0.03 -0.04 7.19 7.10 2j1kR1 THR 367 H -0.23 0.35 0.32 -0.55 8.28 8.17 2j1kR1 THR 367 HA 0.06 0.27 0.70 -0.75 4.39 4.66 2j1kR1 THR 367 HB -0.09 -0.02 0.21 -0.04 4.32 4.38 2j1kR1 THR 367 HG23 0.21 0.08 0.14 -0.04 1.22 1.60 2j1kR1 GLY 368 H -2.03 -0.07 -0.25 -0.55 8.43 5.53 2j1kR1 GLY 368 HA2 -2.28 0.05 0.19 -0.51 4.01 1.46 2j1kR1 GLY 368 HA3 -0.70 0.19 0.56 -0.51 4.01 3.56 2j1kR1 PRO 369 HA -0.10 0.05 0.59 -0.51 4.44 4.47 2j1kR1 PRO 369 HB2 -0.07 -0.00 0.02 -0.04 2.28 2.19 2j1kR1 PRO 369 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2j1kR1 PRO 369 HG2 -0.08 0.04 -0.02 -0.04 2.03 1.94 2j1kR1 PRO 369 HG3 0.03 -0.02 0.06 -0.04 2.03 2.06 2j1kR1 PRO 369 HD2 -0.27 0.18 0.19 -0.04 3.68 3.74 2j1kR1 PRO 369 HD3 -0.39 0.11 0.15 -0.04 3.65 3.48 2j1kR1 GLY 370 H -0.09 0.04 0.09 -0.55 8.43 7.92 2j1kR1 GLY 370 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 2j1kR1 GLY 370 HA3 -0.06 -0.00 0.32 -0.51 4.01 3.76 2j1kR1 PRO 371 HA -0.07 0.15 0.17 -0.51 4.44 4.18 2j1kR1 PRO 371 HB2 -0.02 0.12 -0.14 -0.04 2.28 2.20 2j1kR1 PRO 371 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 2j1kR1 PRO 371 HG2 -0.01 -0.02 -0.22 -0.04 2.03 1.73 2j1kR1 PRO 371 HG3 0.09 -0.06 -0.22 -0.04 2.03 1.80 2j1kR1 PRO 371 HD2 -0.03 -0.02 0.07 -0.04 3.68 3.66 2j1kR1 PRO 371 HD3 0.08 0.09 0.01 -0.04 3.65 3.79 2j1kR1 SER 372 H -0.03 0.12 0.15 -0.55 8.46 8.16 2j1kR1 SER 372 HA -0.02 0.09 0.54 -0.75 4.49 4.34 2j1kR1 SER 372 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 2j1kR1 SER 372 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2j1kR1 ILE 373 H -0.04 0.13 0.08 -0.55 8.25 7.88 2j1kR1 ILE 373 HA -0.05 0.06 0.53 -0.75 4.18 3.97 2j1kR1 ILE 373 HB -0.09 0.02 0.08 -0.04 1.89 1.85 2j1kR1 ILE 373 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.32 2j1kR1 ILE 373 HG13 -0.04 -0.02 0.04 -0.04 1.21 1.14 2j1kR1 ILE 373 HG23 -0.12 -0.00 -0.54 -0.04 0.93 0.23 2j1kR1 ILE 373 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 2j1kR1 ASN 374 H -0.03 0.36 0.34 -0.55 8.53 8.65 2j1kR1 ASN 374 HA 0.02 0.16 0.76 -0.75 4.76 4.94 2j1kR1 ASN 374 HB2 0.05 -0.05 0.14 -0.04 2.88 2.98 2j1kR1 ASN 374 HB3 0.03 -0.03 -0.19 -0.04 2.79 2.57 2j1kR1 ASN 374 HD21 -0.01 0.47 0.20 -0.04 7.03 7.64 2j1kR1 ASN 374 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 2j1kR1 GLY 375 H -0.06 0.34 0.23 -0.55 8.43 8.39 2j1kR1 GLY 375 HA2 0.13 0.29 0.92 -0.51 4.01 4.85 2j1kR1 GLY 375 HA3 0.08 -0.04 0.34 -0.51 4.01 3.87 2j1kR1 PHE 376 H 0.34 0.83 0.28 -0.55 8.34 9.23 2j1kR1 PHE 376 HA -0.07 0.19 0.55 -0.75 4.62 4.54 2j1kR1 PHE 376 HB2 -0.02 0.06 0.18 -0.04 3.15 3.33 2j1kR1 PHE 376 HB3 -0.03 -0.18 -0.16 -0.04 3.06 2.65 2j1kR1 PHE 376 HD2 -0.02 0.09 -0.34 -0.04 7.28 6.96 2j1kR1 PHE 376 HE2 -0.02 0.05 -0.13 -0.04 7.38 7.24 2j1kR1 PHE 376 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 2j1kR1 ILE 377 H -0.13 0.60 0.28 -0.55 8.25 8.45 2j1kR1 ILE 377 HA -0.04 0.13 0.65 -0.75 4.18 4.16 2j1kR1 ILE 377 HB -0.41 0.02 0.12 -0.04 1.89 1.58 2j1kR1 ILE 377 HG12 -0.33 0.10 -0.09 -0.04 1.49 1.13 2j1kR1 ILE 377 HG13 -0.49 -0.04 -0.27 -0.04 1.21 0.38 2j1kR1 ILE 377 HG23 -0.17 0.01 -0.04 -0.04 0.93 0.69 2j1kR1 ILE 377 HD13 -1.77 0.00 -0.09 -0.04 0.88 -1.01 2j1kR1 ASN 378 H 0.02 0.17 0.07 -0.55 8.53 8.25 2j1kR1 ASN 378 HA 0.03 0.04 0.32 -0.75 4.76 4.40 2j1kR1 ASN 378 HB2 0.02 0.13 -0.05 -0.04 2.88 2.94 2j1kR1 ASN 378 HB3 0.02 0.02 0.19 -0.04 2.79 2.99 2j1kR1 ASN 378 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2j1kR1 ASN 378 HD22 0.03 0.03 -0.10 -0.04 7.74 7.66 2j1kR1 ASP 379 H 0.11 0.05 -0.28 -0.55 8.40 7.73 2j1kR1 ASP 379 HA 0.18 0.01 0.19 -0.75 4.63 4.26 2j1kR1 ASP 379 HB2 0.05 0.23 -0.09 -0.04 2.71 2.86 2j1kR1 ASP 379 HB3 0.07 -0.00 0.13 -0.04 2.70 2.86 2j1kR1 THR 380 H 0.08 0.31 -0.49 -0.55 8.28 7.64 2j1kR1 THR 380 HA 0.01 0.22 0.86 -0.75 4.39 4.73 2j1kR1 THR 380 HB -0.03 -0.00 0.02 -0.04 4.32 4.27 2j1kR1 THR 380 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 2j1kR1 PRO 381 HA -0.79 0.08 0.31 -0.51 4.44 3.53 2j1kR1 PRO 381 HB2 -0.38 0.03 -0.15 -0.04 2.28 1.73 2j1kR1 PRO 381 HB3 -1.13 0.06 -0.15 -0.04 2.02 0.76 2j1kR1 PRO 381 HG2 -0.23 0.00 0.10 -0.04 2.03 1.86 2j1kR1 PRO 381 HG3 -0.35 0.07 0.03 -0.04 2.03 1.74 2j1kR1 PRO 381 HD2 -0.17 0.08 0.17 -0.04 3.68 3.72 2j1kR1 PRO 381 HD3 -0.23 0.18 0.11 -0.04 3.65 3.67 2j1kR1 VAL 382 H -0.27 0.58 0.43 -0.55 8.24 8.43 2j1kR1 VAL 382 HA -0.11 0.18 0.94 -0.75 4.13 4.39 2j1kR1 VAL 382 HB -0.09 -0.06 0.14 -0.04 2.12 2.08 2j1kR1 VAL 382 HG13 -0.03 0.00 -0.24 -0.04 0.97 0.66 2j1kR1 VAL 382 HG23 -0.62 0.01 0.05 -0.04 0.95 0.35 2j1kR1 ILE 383 H -0.14 0.34 0.29 -0.55 8.25 8.19 2j1kR1 ILE 383 HA 0.03 0.26 1.05 -0.75 4.18 4.76 2j1kR1 ILE 383 HB 0.07 -0.08 0.07 -0.04 1.89 1.90 2j1kR1 ILE 383 HG12 -0.28 -0.03 -0.16 -0.04 1.49 0.98 2j1kR1 ILE 383 HG13 -0.00 0.02 -0.14 -0.04 1.21 1.04 2j1kR1 ILE 383 HG23 0.20 0.02 -0.29 -0.04 0.93 0.81 2j1kR1 ILE 383 HD13 -0.01 0.05 -0.18 -0.04 0.88 0.70 2j1kR1 ARG 384 H 0.02 0.86 0.29 -0.55 8.46 9.07 2j1kR1 ARG 384 HA -0.01 0.17 0.84 -0.75 4.34 4.58 2j1kR1 ARG 384 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.84 2j1kR1 ARG 384 HB3 -0.02 -0.08 0.22 -0.04 1.80 1.88 2j1kR1 ARG 384 HG2 -0.02 -0.00 -0.26 -0.04 1.67 1.35 2j1kR1 ARG 384 HG3 -0.02 0.02 -0.50 -0.04 1.67 1.12 2j1kR1 ARG 384 HD2 -0.03 -0.10 -0.06 -0.04 3.22 2.99 2j1kR1 ARG 384 HD3 -0.03 0.14 -0.10 -0.04 3.22 3.19 2j1kR1 CYS 385 H -0.01 0.24 0.13 -0.55 8.50 8.32 2j1kR1 CYS 385 HA -0.27 0.22 0.88 -0.75 4.58 4.66 2j1kR1 CYS 385 HB2 -0.02 0.01 0.05 -0.04 2.97 2.97 2j1kR1 CYS 385 HB3 -0.16 0.03 -0.14 -0.04 2.97 2.67 2j1kR1 PHE 386 H -0.18 0.62 0.31 -0.55 8.34 8.54 2j1kR1 PHE 386 HA -0.13 0.16 0.89 -0.75 4.62 4.78 2j1kR1 PHE 386 HB2 -0.14 0.02 0.09 -0.04 3.15 3.08 2j1kR1 PHE 386 HB3 -0.18 -0.06 0.20 -0.04 3.06 2.98 2j1kR1 PHE 386 HD2 -0.13 0.02 -0.08 -0.04 7.28 7.04 2j1kR1 PHE 386 HE2 -0.04 -0.00 -0.24 -0.04 7.38 7.06 2j1kR1 PHE 386 HZ 0.40 -0.02 -0.14 -0.04 7.32 7.52 2j1kR1 ILE 387 H -0.45 0.23 0.17 -0.55 8.25 7.65 2j1kR1 ILE 387 HA -0.16 0.21 0.97 -0.75 4.18 4.44 2j1kR1 ILE 387 HB 0.22 -0.00 -0.00 -0.04 1.89 2.06 2j1kR1 ILE 387 HG12 -0.28 0.02 -0.17 -0.04 1.49 1.01 2j1kR1 ILE 387 HG13 -0.24 -0.08 -0.74 -0.04 1.21 0.11 2j1kR1 ILE 387 HG23 0.35 -0.00 -0.22 -0.04 0.93 1.01 2j1kR1 ILE 387 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.74 2j1kR1 CYS 388 H 0.04 0.49 0.24 -0.55 8.50 8.72 2j1kR1 CYS 388 HA 0.05 0.20 1.03 -0.75 4.58 5.11 2j1kR1 CYS 388 HB2 -0.00 -0.04 -0.10 -0.04 2.97 2.79 2j1kR1 CYS 388 HB3 0.14 0.01 0.23 -0.04 2.97 3.31 2j1kR1 LEU 389 H 0.05 0.81 0.33 -0.55 8.37 9.01 2j1kR1 LEU 389 HA 0.06 0.22 0.97 -0.75 4.35 4.85 2j1kR1 LEU 389 HB2 0.05 -0.06 0.28 -0.04 1.64 1.87 2j1kR1 LEU 389 HB3 0.04 0.08 0.04 -0.04 1.64 1.76 2j1kR1 LEU 389 HG 0.50 -0.05 -0.14 -0.04 1.64 1.92 2j1kR1 LEU 389 HD13 0.25 0.03 -0.09 -0.04 0.93 1.08 2j1kR1 LEU 389 HD23 0.25 0.02 -0.11 -0.04 0.89 1.01 2j1kR1 THR 390 H -0.04 0.69 0.25 -0.55 8.28 8.63 2j1kR1 THR 390 HA -0.10 0.19 1.17 -0.75 4.39 4.90 2j1kR1 THR 390 HB -0.04 -0.00 0.15 -0.04 4.32 4.39 2j1kR1 THR 390 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.85 2j1kR1 ARG 391 H -0.08 0.81 0.38 -0.55 8.46 9.01 2j1kR1 ARG 391 HA -0.08 0.18 0.87 -0.75 4.34 4.56 2j1kR1 ARG 391 HB2 -0.06 -0.02 -0.10 -0.04 1.90 1.68 2j1kR1 ARG 391 HB3 -0.05 0.03 0.19 -0.04 1.80 1.93 2j1kR1 ARG 391 HG2 -0.02 -0.06 -0.15 -0.04 1.67 1.40 2j1kR1 ARG 391 HG3 -0.03 0.12 -0.20 -0.04 1.67 1.53 2j1kR1 ARG 391 HD2 -0.04 -0.03 -0.32 -0.04 3.22 2.78 2j1kR1 ARG 391 HD3 -0.03 0.10 -0.14 -0.04 3.22 3.11 2j1kR1 ASP 392 H -0.04 0.36 0.14 -0.55 8.40 8.31 2j1kR1 ASP 392 HA -0.03 0.15 0.76 -0.75 4.63 4.76 2j1kR1 ASP 392 HB2 -0.02 -0.00 0.17 -0.04 2.71 2.81 2j1kR1 ASP 392 HB3 -0.02 -0.10 0.21 -0.04 2.70 2.75 2j1kR1 SER 393 H -0.01 0.05 0.13 -0.55 8.46 8.08 2j1kR1 SER 393 HA -0.01 0.17 0.20 -0.75 4.49 4.10 2j1kR1 SER 393 HB2 -0.01 0.04 0.06 -0.04 3.95 4.01 2j1kR1 SER 393 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2j1kR1 ASN 394 H -0.01 -0.18 -0.03 -0.55 8.53 7.76 2j1kR1 ASN 394 HA 0.01 0.32 0.96 -0.75 4.76 5.29 2j1kR1 ASN 394 HB2 0.00 0.02 -0.16 -0.04 2.88 2.70 2j1kR1 ASN 394 HB3 0.00 -0.09 0.04 -0.04 2.79 2.70 2j1kR1 ASN 394 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 2j1kR1 ASN 394 HD22 0.02 -0.04 -0.09 -0.04 7.74 7.59 2j1kR1 LEU 395 H -0.01 -0.10 0.14 -0.55 8.37 7.85 2j1kR1 LEU 395 HA -0.01 0.15 0.93 -0.75 4.35 4.66 2j1kR1 LEU 395 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.53 2j1kR1 LEU 395 HB3 -0.04 0.13 0.03 -0.04 1.64 1.72 2j1kR1 LEU 395 HG 0.01 -0.11 -0.01 -0.04 1.64 1.48 2j1kR1 LEU 395 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2j1kR1 LEU 395 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 2j1kR1 VAL 396 H -0.24 0.77 0.36 -0.55 8.24 8.58 2j1kR1 VAL 396 HA -0.17 0.29 0.92 -0.75 4.13 4.42 2j1kR1 VAL 396 HB -1.16 -0.08 -0.04 -0.04 2.12 0.79 2j1kR1 VAL 396 HG13 -0.22 0.01 -0.32 -0.04 0.97 0.40 2j1kR1 VAL 396 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.66 2j1kR1 THR 397 H -0.11 0.73 0.31 -0.55 8.28 8.65 2j1kR1 THR 397 HA -0.06 0.23 1.09 -0.75 4.39 4.89 2j1kR1 THR 397 HB -0.02 -0.05 0.17 -0.04 4.32 4.38 2j1kR1 THR 397 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2j1kR1 VAL 398 H 0.08 0.73 0.31 -0.55 8.24 8.81 2j1kR1 VAL 398 HA 0.16 0.26 0.96 -0.75 4.13 4.76 2j1kR1 VAL 398 HB 0.42 -0.13 0.14 -0.04 2.12 2.51 2j1kR1 VAL 398 HG13 0.50 -0.01 -0.19 -0.04 0.97 1.23 2j1kR1 VAL 398 HG23 0.20 0.01 -0.15 -0.04 0.95 0.97 2j1kR1 ASN 399 H 0.16 0.76 0.36 -0.55 8.53 9.26 2j1kR1 ASN 399 HA 0.15 0.33 1.04 -0.75 4.76 5.52 2j1kR1 ASN 399 HB2 0.10 -0.02 -0.05 -0.04 2.88 2.87 2j1kR1 ASN 399 HB3 0.19 -0.04 0.17 -0.04 2.79 3.07 2j1kR1 ASN 399 HD21 0.06 -0.06 -0.10 -0.04 7.03 6.90 2j1kR1 ASN 399 HD22 0.06 0.01 -0.03 -0.04 7.74 7.74 2j1kR1 ALA 400 H 0.17 0.68 0.34 -0.55 8.40 9.04 2j1kR1 ALA 400 HA 0.09 0.27 1.02 -0.75 4.34 4.96 2j1kR1 ALA 400 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.25 2j1kR1 SER 401 H -0.23 0.65 0.41 -0.55 8.46 8.74 2j1kR1 SER 401 HA 0.01 0.18 0.53 -0.75 4.49 4.45 2j1kR1 SER 401 HB2 -0.04 0.10 -0.02 -0.04 3.95 3.95 2j1kR1 SER 401 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2j1kR1 PHE 402 H 0.07 0.24 0.19 -0.55 8.34 8.29 2j1kR1 PHE 402 HA -0.08 0.37 1.08 -0.75 4.62 5.23 2j1kR1 PHE 402 HB2 -0.32 -0.04 0.00 -0.04 3.15 2.75 2j1kR1 PHE 402 HB3 -0.25 0.01 -0.10 -0.04 3.06 2.68 2j1kR1 PHE 402 HD2 0.06 0.01 -0.17 -0.04 7.28 7.13 2j1kR1 PHE 402 HE2 -0.11 0.01 -0.19 -0.04 7.38 7.05 2j1kR1 PHE 402 HZ -1.68 -0.01 -0.15 -0.04 7.32 5.44 2j1kR1 VAL 403 H -0.02 0.59 0.30 -0.55 8.24 8.56 2j1kR1 VAL 403 HA -0.14 0.34 1.09 -0.75 4.13 4.67 2j1kR1 VAL 403 HB -0.03 -0.05 0.17 -0.04 2.12 2.18 2j1kR1 VAL 403 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 2j1kR1 VAL 403 HG23 -0.05 -0.02 -0.11 -0.04 0.95 0.72 2j1kR1 GLY 404 H 0.06 0.64 0.30 -0.55 8.43 8.89 2j1kR1 GLY 404 HA2 0.22 0.02 0.70 -0.51 4.01 4.43 2j1kR1 GLY 404 HA3 0.45 0.29 0.23 -0.51 4.01 4.47 2j1kR1 GLU 405 H 0.09 0.72 0.33 -0.55 8.60 9.19 2j1kR1 GLU 405 HA 0.05 0.14 0.84 -0.75 4.29 4.57 2j1kR1 GLU 405 HB2 -0.00 0.05 0.00 -0.04 2.09 2.10 2j1kR1 GLU 405 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 2j1kR1 GLU 405 HG2 0.01 0.06 -0.27 -0.04 2.34 2.10 2j1kR1 GLU 405 HG3 -0.01 -0.04 -0.13 -0.04 2.34 2.12 2j1kR1 GLY 406 H 0.02 0.16 0.15 -0.55 8.43 8.20 2j1kR1 GLY 406 HA2 0.00 0.07 0.36 -0.51 4.01 3.93 2j1kR1 GLY 406 HA3 0.02 0.07 0.45 -0.51 4.01 4.03 2j1kR1 GLY 407 H 0.01 0.17 0.23 -0.55 8.43 8.30 2j1kR1 GLY 407 HA2 -0.08 0.05 0.42 -0.51 4.01 3.89 2j1kR1 GLY 407 HA3 -0.12 0.04 0.36 -0.51 4.01 3.79 2j1kR1 TYR 408 H 0.16 0.40 -0.27 -0.55 8.29 8.03 2j1kR1 TYR 408 HA -0.10 0.20 0.61 -0.75 4.56 4.51 2j1kR1 TYR 408 HB2 -0.06 0.16 0.08 -0.04 3.06 3.20 2j1kR1 TYR 408 HB3 -0.06 -0.05 0.08 -0.04 2.98 2.91 2j1kR1 TYR 408 HD2 -0.28 -0.00 -0.01 -0.04 7.15 6.82 2j1kR1 TYR 408 HE2 -0.35 0.03 -0.04 -0.04 6.85 6.45 2j1kR1 ARG 409 H 0.05 0.46 -0.70 -0.55 8.46 7.72 2j1kR1 ARG 409 HA 0.13 0.29 0.06 -0.75 4.34 4.06 2j1kR1 ARG 409 HB2 0.04 -0.13 -0.03 -0.04 1.90 1.74 2j1kR1 ARG 409 HB3 0.03 0.01 -0.01 -0.04 1.80 1.79 2j1kR1 ARG 409 HG2 0.04 -0.06 -0.18 -0.04 1.67 1.44 2j1kR1 ARG 409 HG3 0.05 0.13 0.08 -0.04 1.67 1.89 2j1kR1 ARG 409 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2j1kR1 ARG 409 HD3 0.02 -0.07 0.05 -0.04 3.22 3.17 2j1kR1 ILE 410 H 0.02 0.24 -0.22 -0.55 8.25 7.73 2j1kR1 ILE 410 HA 0.09 0.11 0.85 -0.75 4.18 4.48 2j1kR1 ILE 410 HB -0.00 -0.01 -0.01 -0.04 1.89 1.82 2j1kR1 ILE 410 HG12 0.04 0.03 -0.20 -0.04 1.49 1.32 2j1kR1 ILE 410 HG13 0.02 -0.07 -0.26 -0.04 1.21 0.86 2j1kR1 ILE 410 HG23 0.03 -0.00 -0.35 -0.04 0.93 0.56 2j1kR1 ILE 410 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2j1kR1 VAL 411 H 0.11 0.61 0.22 -0.55 8.24 8.63 2j1kR1 VAL 411 HA -0.10 0.16 0.90 -0.75 4.13 4.34 2j1kR1 VAL 411 HB -0.02 0.01 0.05 -0.04 2.12 2.12 2j1kR1 VAL 411 HG13 -0.22 0.02 -0.10 -0.04 0.97 0.62 2j1kR1 VAL 411 HG23 0.28 0.01 -0.07 -0.04 0.95 1.12 2j1kR1 SER 412 H -0.07 0.14 0.16 -0.55 8.46 8.14 2j1kR1 SER 412 HA 0.04 0.24 0.71 -0.75 4.49 4.72 2j1kR1 SER 412 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2j1kR1 SER 412 HB3 -0.03 0.04 -0.13 -0.04 3.93 3.77 2j1kR1 PRO 413 HA 0.13 0.35 0.24 -0.51 4.44 4.65 2j1kR1 PRO 413 HB2 0.04 -0.05 -0.07 -0.04 2.28 2.15 2j1kR1 PRO 413 HB3 0.06 0.20 0.08 -0.04 2.02 2.32 2j1kR1 PRO 413 HG2 0.03 0.07 -0.16 -0.04 2.03 1.93 2j1kR1 PRO 413 HG3 0.05 0.13 -0.26 -0.04 2.03 1.92 2j1kR1 PRO 413 HD2 0.02 0.04 0.05 -0.04 3.68 3.75 2j1kR1 PRO 413 HD3 0.04 0.08 -0.15 -0.04 3.65 3.58 2j1kR1 THR 414 H 0.00 0.04 -0.37 -0.55 8.28 7.40 2j1kR1 THR 414 HA 0.01 0.16 0.55 -0.75 4.39 4.36 2j1kR1 THR 414 HB -0.02 0.00 0.05 -0.04 4.32 4.31 2j1kR1 THR 414 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 2j1kR1 GLN 415 H -0.07 0.36 -0.42 -0.55 8.47 7.80 2j1kR1 GLN 415 HA -0.22 -0.04 0.40 -0.75 4.36 3.75 2j1kR1 GLN 415 HB2 -0.34 -0.20 0.15 -0.04 2.15 1.72 2j1kR1 GLN 415 HB3 -0.55 0.13 0.07 -0.04 2.02 1.63 2j1kR1 GLN 415 HG2 -1.43 -0.05 -0.07 -0.04 2.40 0.81 2j1kR1 GLN 415 HG3 -1.10 0.18 -0.42 -0.04 2.39 1.01 2j1kR1 GLN 415 HE21 -0.06 -0.10 0.00 -0.04 6.97 6.77 2j1kR1 GLN 415 HE22 -0.12 0.71 0.06 -0.04 7.69 8.30 2j1kR1 SER 416 H -0.15 0.06 0.18 -0.55 8.46 8.01 2j1kR1 SER 416 HA -0.01 0.06 0.63 -0.75 4.49 4.42 2j1kR1 SER 416 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 2j1kR1 SER 416 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 2j1kR1 GLN 417 H 0.09 0.04 0.20 -0.55 8.47 8.25 2j1kR1 GLN 417 HA 0.28 0.19 0.50 -0.75 4.36 4.59 2j1kR1 GLN 417 HB2 0.10 -0.05 0.10 -0.04 2.15 2.26 2j1kR1 GLN 417 HB3 0.11 0.11 0.13 -0.04 2.02 2.33 2j1kR1 GLN 417 HG2 0.24 -0.11 0.22 -0.04 2.40 2.71 2j1kR1 GLN 417 HG3 0.16 0.01 0.17 -0.04 2.39 2.69 2j1kR1 GLN 417 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 2j1kR1 GLN 417 HE22 0.06 0.02 0.05 -0.04 7.69 7.79 2j1kR1 PHE 418 H -0.01 0.44 0.33 -0.55 8.34 8.55 2j1kR1 PHE 418 HA 0.07 0.07 0.65 -0.75 4.62 4.66 2j1kR1 PHE 418 HB2 0.05 -0.00 0.08 -0.04 3.15 3.23 2j1kR1 PHE 418 HB3 0.04 0.13 -0.22 -0.04 3.06 2.97 2j1kR1 PHE 418 HD2 0.04 0.15 -0.24 -0.04 7.28 7.18 2j1kR1 PHE 418 HE2 -0.11 -0.00 -0.11 -0.04 7.38 7.11 2j1kR1 PHE 418 HZ -0.36 -0.01 -0.09 -0.04 7.32 6.82 2j1kR1 SER 419 H 0.21 0.19 0.19 -0.55 8.46 8.51 2j1kR1 SER 419 HA 0.05 0.29 0.96 -0.75 4.49 5.04 2j1kR1 SER 419 HB2 0.07 -0.02 0.08 -0.04 3.95 4.04 2j1kR1 SER 419 HB3 0.03 -0.00 -0.15 -0.04 3.93 3.76 2j1kR1 LEU 420 H 0.20 0.70 0.25 -0.55 8.37 8.97 2j1kR1 LEU 420 HA 0.19 0.14 0.81 -0.75 4.35 4.74 2j1kR1 LEU 420 HB2 0.38 -0.04 0.19 -0.04 1.64 2.13 2j1kR1 LEU 420 HB3 0.26 0.02 -0.03 -0.04 1.64 1.85 2j1kR1 LEU 420 HG 0.55 0.02 -0.16 -0.04 1.64 2.01 2j1kR1 LEU 420 HD13 0.32 -0.01 -0.10 -0.04 0.93 1.10 2j1kR1 LEU 420 HD23 0.22 0.03 -0.13 -0.04 0.89 0.96 2j1kR1 ILE 421 H 0.07 0.12 0.12 -0.55 8.25 8.01 2j1kR1 ILE 421 HA 0.00 0.25 0.93 -0.75 4.18 4.61 2j1kR1 ILE 421 HB -0.01 -0.12 0.11 -0.04 1.89 1.83 2j1kR1 ILE 421 HG12 -0.01 0.03 -0.17 -0.04 1.49 1.29 2j1kR1 ILE 421 HG13 0.03 -0.07 -0.22 -0.04 1.21 0.91 2j1kR1 ILE 421 HG23 -0.04 0.02 -0.21 -0.04 0.93 0.67 2j1kR1 ILE 421 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 2j1kR1 MET 422 H -0.02 0.98 0.44 -0.55 8.47 9.32 2j1kR1 MET 422 HA -0.22 0.28 0.96 -0.75 4.52 4.78 2j1kR1 MET 422 HB2 0.04 -0.12 0.17 -0.04 2.15 2.21 2j1kR1 MET 422 HB3 -0.54 0.04 0.01 -0.04 2.03 1.50 2j1kR1 MET 422 HG2 -0.09 0.02 -0.07 -0.04 2.63 2.45 2j1kR1 MET 422 HG3 0.14 0.05 -0.05 -0.04 2.56 2.65 2j1kR1 MET 422 HE3 -0.72 0.02 -0.13 -0.04 2.10 1.23 2j1kR1 GLU 423 H -0.31 0.21 0.20 -0.55 8.60 8.16 2j1kR1 GLU 423 HA -0.05 0.30 1.02 -0.75 4.29 4.80 2j1kR1 GLU 423 HB2 -0.13 -0.16 0.11 -0.04 2.09 1.87 2j1kR1 GLU 423 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 2j1kR1 GLU 423 HG2 -0.04 0.13 -0.04 -0.04 2.34 2.35 2j1kR1 GLU 423 HG3 -0.07 -0.06 -0.31 -0.04 2.34 1.85 2j1kR1 PHE 424 H 0.22 0.90 0.36 -0.55 8.34 9.26 2j1kR1 PHE 424 HA 0.11 0.25 0.86 -0.75 4.62 5.08 2j1kR1 PHE 424 HB2 0.23 -0.01 -0.02 -0.04 3.15 3.31 2j1kR1 PHE 424 HB3 0.21 -0.04 -0.19 -0.04 3.06 3.00 2j1kR1 PHE 424 HD2 0.13 0.01 -0.57 -0.04 7.28 6.81 2j1kR1 PHE 424 HE2 0.12 -0.01 -0.17 -0.04 7.38 7.28 2j1kR1 PHE 424 HZ -0.07 0.01 -0.16 -0.04 7.32 7.06 2j1kR1 ASP 425 H 0.28 0.56 0.21 -0.55 8.40 8.91 2j1kR1 ASP 425 HA 0.09 0.12 0.79 -0.75 4.63 4.87 2j1kR1 ASP 425 HB2 0.11 -0.00 0.22 -0.04 2.71 2.99 2j1kR1 ASP 425 HB3 0.14 0.08 0.12 -0.04 2.70 3.00 2j1kR1 GLN 426 H -0.12 0.21 0.19 -0.55 8.47 8.20 2j1kR1 GLN 426 HA -0.04 0.15 0.34 -0.75 4.36 4.05 2j1kR1 GLN 426 HB2 -0.32 0.08 0.14 -0.04 2.15 2.01 2j1kR1 GLN 426 HB3 -0.25 0.04 0.15 -0.04 2.02 1.92 2j1kR1 GLN 426 HG2 -2.06 0.01 -0.14 -0.04 2.40 0.15 2j1kR1 GLN 426 HG3 -0.66 0.05 -0.00 -0.04 2.39 1.73 2j1kR1 GLN 426 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 2j1kR1 GLN 426 HE22 -0.08 0.03 0.02 -0.04 7.69 7.61 2j1kR1 PHE 427 H 0.11 -0.07 -0.51 -0.55 8.34 7.32 2j1kR1 PHE 427 HA 0.17 0.27 0.81 -0.75 4.62 5.11 2j1kR1 PHE 427 HB2 0.14 -0.05 -0.06 -0.04 3.15 3.14 2j1kR1 PHE 427 HB3 0.11 0.04 0.08 -0.04 3.06 3.25 2j1kR1 PHE 427 HD2 0.09 0.02 -0.03 -0.04 7.28 7.31 2j1kR1 PHE 427 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 2j1kR1 PHE 427 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 2j1kR1 GLY 428 H 0.33 0.42 -0.21 -0.55 8.43 8.43 2j1kR1 GLY 428 HA2 0.19 0.07 0.12 -0.51 4.01 3.88 2j1kR1 GLY 428 HA3 0.24 0.17 0.18 -0.51 4.01 4.09 2j1kR1 GLN 429 H 0.44 -0.09 -0.14 -0.55 8.47 8.13 2j1kR1 GLN 429 HA 0.70 0.22 0.76 -0.75 4.36 5.28 2j1kR1 GLN 429 HB2 0.33 -0.15 0.03 -0.04 2.15 2.32 2j1kR1 GLN 429 HB3 0.36 0.16 -0.03 -0.04 2.02 2.47 2j1kR1 GLN 429 HG2 0.45 0.09 -0.10 -0.04 2.40 2.80 2j1kR1 GLN 429 HG3 0.36 -0.04 -0.28 -0.04 2.39 2.40 2j1kR1 GLN 429 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.85 2j1kR1 GLN 429 HE22 0.03 0.01 -0.10 -0.04 7.69 7.58 2j1kR1 LEU 430 H 0.50 0.20 0.12 -0.55 8.37 8.65 2j1kR1 LEU 430 HA -0.43 0.16 0.57 -0.75 4.35 3.90 2j1kR1 LEU 430 HB2 -0.20 0.02 0.07 -0.04 1.64 1.49 2j1kR1 LEU 430 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 2j1kR1 LEU 430 HG -0.33 0.04 -0.03 -0.04 1.64 1.29 2j1kR1 LEU 430 HD13 -0.96 0.09 0.03 -0.04 0.93 0.05 2j1kR1 LEU 430 HD23 -0.79 0.01 -0.32 -0.04 0.89 -0.25 2j1kR1 MET 431 H -0.20 0.74 0.44 -0.55 8.47 8.91 2j1kR1 MET 431 HA 0.02 0.17 0.76 -0.75 4.52 4.71 2j1kR1 MET 431 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.08 2j1kR1 MET 431 HB3 -0.02 -0.09 0.12 -0.04 2.03 1.99 2j1kR1 MET 431 HG2 0.05 0.02 -0.02 -0.04 2.63 2.63 2j1kR1 MET 431 HG3 0.05 0.09 -0.09 -0.04 2.56 2.57 2j1kR1 MET 431 HE3 0.00 -0.02 -0.12 -0.04 2.10 1.92 2j1kR1 SER 432 H -0.02 0.19 0.16 -0.55 8.46 8.24 2j1kR1 SER 432 HA -0.07 -0.07 0.56 -0.75 4.49 4.16 2j1kR1 SER 432 HB2 -0.05 0.06 0.13 -0.04 3.95 4.05 2j1kR1 SER 432 HB3 -0.01 0.06 0.07 -0.04 3.93 4.00 2j1kR1 THR 433 H -0.08 -0.02 -0.41 -0.55 8.28 7.22 2j1kR1 THR 433 HA -0.10 0.25 0.48 -0.75 4.39 4.26 2j1kR1 THR 433 HB -0.05 0.03 0.01 -0.04 4.32 4.26 2j1kR1 THR 433 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 2j1kR1 GLY 434 H -0.13 0.05 -0.10 -0.55 8.43 7.71 2j1kR1 GLY 434 HA2 -0.07 0.07 0.61 -0.51 4.01 4.12 2j1kR1 GLY 434 HA3 -0.11 0.10 0.35 -0.51 4.01 3.85 2j1kR1 ASN 435 H -0.01 0.12 0.29 -0.55 8.53 8.39 2j1kR1 ASN 435 HA 0.04 0.07 0.61 -0.75 4.76 4.72 2j1kR1 ASN 435 HB2 0.11 -0.16 0.17 -0.04 2.88 2.96 2j1kR1 ASN 435 HB3 0.14 0.17 0.25 -0.04 2.79 3.32 2j1kR1 ASN 435 HD21 0.06 -0.07 0.11 -0.04 7.03 7.08 2j1kR1 ASN 435 HD22 0.09 0.09 0.13 -0.04 7.74 8.01 2j1kR1 ILE 436 H -0.01 0.43 0.02 -0.55 8.25 8.14 2j1kR1 ILE 436 HA 0.06 0.40 0.73 -0.75 4.18 4.62 2j1kR1 ILE 436 HB -0.06 -0.07 0.01 -0.04 1.89 1.74 2j1kR1 ILE 436 HG12 0.10 0.07 -0.10 -0.04 1.49 1.52 2j1kR1 ILE 436 HG13 0.13 -0.12 -0.31 -0.04 1.21 0.87 2j1kR1 ILE 436 HG23 -0.17 0.02 -0.11 -0.04 0.93 0.63 2j1kR1 ILE 436 HD13 0.25 -0.01 -0.20 -0.04 0.88 0.87 2j1kR1 ASN 437 H -0.04 0.28 0.10 -0.55 8.53 8.32 2j1kR1 ASN 437 HA -0.22 0.20 0.87 -0.75 4.76 4.85 2j1kR1 ASN 437 HB2 -0.12 -0.14 0.10 -0.04 2.88 2.68 2j1kR1 ASN 437 HB3 -0.15 0.07 -0.49 -0.04 2.79 2.18 2j1kR1 ASN 437 HD21 -0.61 -0.06 -0.11 -0.04 7.03 6.21 2j1kR1 ASN 437 HD22 -0.29 0.52 -0.18 -0.04 7.74 7.75 2j1kR1 SER 438 H -0.07 0.30 -0.00 -0.55 8.46 8.14 2j1kR1 SER 438 HA 0.05 0.20 0.27 -0.75 4.49 4.25 2j1kR1 SER 438 HB2 0.09 0.02 0.09 -0.04 3.95 4.11 2j1kR1 SER 438 HB3 0.05 0.17 -0.10 -0.04 3.93 4.01 2j1kR1 THR 439 H -0.01 0.02 -0.46 -0.55 8.28 7.28 2j1kR1 THR 439 HA 0.04 0.13 0.75 -0.75 4.39 4.56 2j1kR1 THR 439 HB 0.05 -0.00 0.10 -0.04 4.32 4.43 2j1kR1 THR 439 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 2j1kR1 THR 440 H 0.06 0.41 -0.05 -0.55 8.28 8.15 2j1kR1 THR 440 HA 0.08 0.14 0.89 -0.75 4.39 4.74 2j1kR1 THR 440 HB 0.10 -0.06 0.06 -0.04 4.32 4.37 2j1kR1 THR 440 HG23 0.05 0.14 -0.14 -0.04 1.22 1.24 2j1kR1 THR 441 H 0.07 0.06 0.13 -0.55 8.28 7.99 2j1kR1 THR 441 HA 0.11 0.02 0.40 -0.75 4.39 4.17 2j1kR1 THR 441 HB 0.01 0.02 0.20 -0.04 4.32 4.51 2j1kR1 THR 441 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.03 2j1kR1 TRP 442 H 0.21 0.24 0.21 -0.55 7.97 8.08 2j1kR1 TRP 442 HA -0.03 0.25 0.67 -0.75 4.62 4.75 2j1kR1 TRP 442 HB2 0.00 0.08 -0.33 -0.04 3.23 2.94 2j1kR1 TRP 442 HB3 0.04 0.01 -0.04 -0.04 3.23 3.20 2j1kR1 TRP 442 HD1 0.06 -0.04 -0.15 -0.04 7.22 7.05 2j1kR1 TRP 442 HE1 0.13 -0.01 -0.06 -0.04 10.20 10.22 2j1kR1 TRP 442 HE3 -0.04 0.12 -0.20 -0.04 7.59 7.43 2j1kR1 TRP 442 HZ2 0.15 0.01 -0.13 -0.04 7.44 7.43 2j1kR1 TRP 442 HZ3 -0.03 0.03 -0.11 -0.04 7.13 6.97 2j1kR1 TRP 442 HH2 0.09 -0.04 -0.23 -0.04 7.19 6.98 2j1kR1 GLY 443 H -0.99 0.48 0.30 -0.55 8.43 7.67 2j1kR1 GLY 443 HA2 -0.80 0.01 0.34 -0.51 4.01 3.05 2j1kR1 GLY 443 HA3 -0.09 0.16 0.37 -0.51 4.01 3.94 2j1kR1 GLU 444 H 0.03 0.64 0.30 -0.55 8.60 9.02 2j1kR1 GLU 444 HA -0.37 0.25 0.66 -0.75 4.29 4.08 2j1kR1 GLU 444 HB2 0.24 -0.02 0.09 -0.04 2.09 2.36 2j1kR1 GLU 444 HB3 0.17 -0.06 0.11 -0.04 1.99 2.17 2j1kR1 GLU 444 HG2 -0.01 0.01 -0.32 -0.04 2.34 1.98 2j1kR1 GLU 444 HG3 -0.10 0.12 0.07 -0.04 2.34 2.39 2j1kR1 LYS 445 H -0.36 0.58 0.28 -0.55 8.42 8.37 2j1kR1 LYS 445 HA -0.12 0.37 0.84 -0.75 4.32 4.66 2j1kR1 LYS 445 HB2 -1.83 -0.07 0.00 -0.04 1.87 -0.07 2j1kR1 LYS 445 HB3 -0.71 -0.12 0.10 -0.04 1.79 1.02 2j1kR1 LYS 445 HG2 -0.46 0.22 -0.17 -0.04 1.46 1.02 2j1kR1 LYS 445 HG3 -0.69 0.08 0.04 -0.04 1.46 0.84 2j1kR1 LYS 445 HD2 -2.57 -0.07 -0.06 -0.04 1.69 -1.05 2j1kR1 LYS 445 HD3 -0.85 -0.09 -0.07 -0.04 1.68 0.62 2j1kR1 LYS 445 HE2 -0.41 0.00 0.01 -0.04 2.99 2.55 2j1kR1 LYS 445 HE3 -0.49 -0.11 -0.06 -0.04 2.99 2.30 2j1kR1 PRO 446 HA 0.03 0.04 0.63 -0.51 4.44 4.62 2j1kR1 PRO 446 HB2 0.03 -0.03 -0.14 -0.04 2.28 2.10 2j1kR1 PRO 446 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 2j1kR1 PRO 446 HG2 0.05 -0.04 -0.04 -0.04 2.03 1.96 2j1kR1 PRO 446 HG3 0.05 0.03 -0.04 -0.04 2.03 2.03 2j1kR1 PRO 446 HD2 0.04 0.04 0.09 -0.04 3.68 3.81 2j1kR1 PRO 446 HD3 0.06 0.37 0.08 -0.04 3.65 4.11 2j1kR1 TRP 447 H 0.19 0.11 0.15 -0.55 7.97 7.88 2j1kR1 TRP 447 HA -0.11 0.04 0.53 -0.75 4.62 4.33 2j1kR1 TRP 447 HB2 -0.07 0.04 0.14 -0.04 3.23 3.31 2j1kR1 TRP 447 HB3 -0.05 -0.01 0.13 -0.04 3.23 3.26 2j1kR1 TRP 447 HD1 -0.08 0.02 0.01 -0.04 7.22 7.14 2j1kR1 TRP 447 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.10 2j1kR1 TRP 447 HE3 -0.03 -0.01 -0.27 -0.04 7.59 7.24 2j1kR1 TRP 447 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.35 2j1kR1 TRP 447 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 7.01 2j1kR1 TRP 447 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2j1kR1 GLY 448 H -0.66 0.15 0.17 -0.55 8.43 7.54 2j1kR1 GLY 448 HA2 -0.63 -0.03 0.30 -0.51 4.01 3.14 2j1kR1 GLY 448 HA3 -0.13 0.15 0.55 -0.51 4.01 4.07 2j1kR1 ASN 449 H -0.12 0.51 -0.16 -0.55 8.53 8.20 2j1kR1 ASN 449 HA -0.06 0.10 0.38 -0.75 4.76 4.43 2j1kR1 ASN 449 HB2 0.02 -0.11 0.16 -0.04 2.88 2.91 2j1kR1 ASN 449 HB3 -0.01 0.13 -0.06 -0.04 2.79 2.81 2j1kR1 ASN 449 HD21 0.04 0.00 -0.09 -0.04 7.03 6.94 2j1kR1 ASN 449 HD22 0.03 0.03 -0.15 -0.04 7.74 7.61 2j1kR1 ASN 450 H 0.07 0.13 0.08 -0.55 8.53 8.26 2j1kR1 ASN 450 HA 0.41 0.25 0.84 -0.75 4.76 5.50 2j1kR1 ASN 450 HB2 0.12 -0.02 0.08 -0.04 2.88 3.03 2j1kR1 ASN 450 HB3 0.27 0.03 0.19 -0.04 2.79 3.24 2j1kR1 ASN 450 HD21 0.06 -0.00 -0.06 -0.04 7.03 6.99 2j1kR1 ASN 450 HD22 0.06 0.00 -0.02 -0.04 7.74 7.75 2j1kR1 THR 451 H 0.13 0.02 -0.27 -0.55 8.28 7.61 2j1kR1 THR 451 HA 0.12 0.10 0.53 -0.75 4.39 4.39 2j1kR1 THR 451 HB 0.09 0.06 -0.01 -0.04 4.32 4.41 2j1kR1 THR 451 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 2j1kR1 VAL 452 H 0.10 0.18 0.07 -0.55 8.24 8.04 2j1kR1 VAL 452 HA 0.27 0.24 0.50 -0.75 4.13 4.38 2j1kR1 VAL 452 HB 0.02 -0.05 -0.01 -0.04 2.12 2.04 2j1kR1 VAL 452 HG13 -0.01 0.02 -0.50 -0.04 0.97 0.45 2j1kR1 VAL 452 HG23 -0.20 0.04 -0.37 -0.04 0.95 0.38 2j1kR1 GLN 453 H 0.11 0.70 0.06 -0.55 8.47 8.79 2j1kR1 GLN 453 HA 0.12 0.16 0.83 -0.75 4.36 4.72 2j1kR1 GLN 453 HB2 0.16 -0.01 0.17 -0.04 2.15 2.43 2j1kR1 GLN 453 HB3 0.14 -0.03 0.05 -0.04 2.02 2.15 2j1kR1 GLN 453 HG2 0.10 0.06 -0.20 -0.04 2.40 2.32 2j1kR1 GLN 453 HG3 0.09 -0.03 -0.06 -0.04 2.39 2.35 2j1kR1 GLN 453 HE21 0.06 -0.01 -0.06 -0.04 6.97 6.92 2j1kR1 GLN 453 HE22 0.07 -0.03 -0.13 -0.04 7.69 7.57 2j1kR1 PRO 454 HA 0.37 0.20 0.53 -0.51 4.44 5.03 2j1kR1 PRO 454 HB2 0.17 0.01 0.07 -0.04 2.28 2.49 2j1kR1 PRO 454 HB3 0.16 0.07 0.07 -0.04 2.02 2.29 2j1kR1 PRO 454 HG2 0.10 -0.01 0.04 -0.04 2.03 2.12 2j1kR1 PRO 454 HG3 0.10 0.04 0.08 -0.04 2.03 2.20 2j1kR1 PRO 454 HD2 0.11 0.01 0.24 -0.04 3.68 4.00 2j1kR1 PRO 454 HD3 0.11 0.33 0.29 -0.04 3.65 4.33 2j1kR1 ARG 455 H 0.15 0.04 -0.17 -0.55 8.46 7.93 2j1kR1 ARG 455 HA -0.01 0.10 0.44 -0.75 4.34 4.11 2j1kR1 ARG 455 HB2 0.04 -0.05 0.11 -0.04 1.90 1.96 2j1kR1 ARG 455 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 2j1kR1 ARG 455 HG2 -0.04 0.02 0.05 -0.04 1.67 1.65 2j1kR1 ARG 455 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 2j1kR1 ARG 455 HD2 -0.06 -0.06 -0.09 -0.04 3.22 2.97 2j1kR1 ARG 455 HD3 -0.13 0.26 -0.16 -0.04 3.22 3.14 2j1kR1 PRO 456 HA -2.61 0.05 0.30 -0.51 4.44 1.68 2j1kR1 PRO 456 HB2 -0.40 -0.04 -0.05 -0.04 2.28 1.74 2j1kR1 PRO 456 HB3 -0.60 0.00 0.07 -0.04 2.02 1.45 2j1kR1 PRO 456 HG2 -0.13 -0.03 0.09 -0.04 2.03 1.91 2j1kR1 PRO 456 HG3 -0.11 0.11 0.14 -0.04 2.03 2.12 2j1kR1 PRO 456 HD2 -0.16 0.01 0.20 -0.04 3.68 3.69 2j1kR1 PRO 456 HD3 -0.06 0.25 0.36 -0.04 3.65 4.15 2j1kR1 SER 457 H -1.83 0.28 0.23 -0.55 8.46 6.59 2j1kR1 SER 457 HA -0.28 0.16 0.75 -0.75 4.49 4.37 2j1kR1 SER 457 HB2 -0.25 0.20 -0.07 -0.04 3.95 3.78 2j1kR1 SER 457 HB3 -0.37 -0.01 0.04 -0.04 3.93 3.55 2j1kR1 HIS 458 H 0.05 0.20 0.16 -0.55 8.41 8.27 2j1kR1 HIS 458 HA 0.02 0.13 0.49 -0.75 4.63 4.52 2j1kR1 HIS 458 HB2 0.04 0.04 0.10 -0.04 3.26 3.40 2j1kR1 HIS 458 HB3 -0.03 0.02 0.13 -0.04 3.20 3.29 2j1kR1 HIS 458 HD2 -0.04 0.01 0.11 -0.04 6.97 7.00 2j1kR1 HIS 458 HE1 0.02 0.05 -0.02 -0.04 7.75 7.76 2j1kR1 THR 459 H -0.55 0.05 -0.23 -0.55 8.28 7.00 2j1kR1 THR 459 HA -0.08 0.10 0.36 -0.75 4.39 4.01 2j1kR1 THR 459 HB -0.01 0.13 -0.02 -0.04 4.32 4.38 2j1kR1 THR 459 HG23 -0.36 -0.00 0.01 -0.04 1.22 0.83 2j1kR1 TRP 460 H 0.27 0.32 -0.46 -0.55 7.97 7.55 2j1kR1 TRP 460 HA -0.02 0.02 0.29 -0.75 4.62 4.16 2j1kR1 TRP 460 HB2 0.08 0.20 0.09 -0.04 3.23 3.57 2j1kR1 TRP 460 HB3 0.10 0.09 -0.02 -0.04 3.23 3.36 2j1kR1 TRP 460 HD1 -0.05 -0.10 -0.14 -0.04 7.22 6.89 2j1kR1 TRP 460 HE1 -0.03 0.03 -0.04 -0.04 10.20 10.12 2j1kR1 TRP 460 HE3 0.20 0.04 -0.10 -0.04 7.59 7.70 2j1kR1 TRP 460 HZ2 0.00 0.13 -0.13 -0.04 7.44 7.40 2j1kR1 TRP 460 HZ3 0.21 -0.02 0.02 -0.04 7.13 7.30 2j1kR1 TRP 460 HH2 0.08 0.19 -0.07 -0.04 7.19 7.34 2j1kR1 LYS 461 H 0.22 0.35 -0.34 -0.55 8.42 8.09 2j1kR1 LYS 461 HA 0.07 -0.04 0.20 -0.75 4.32 3.79 2j1kR1 LYS 461 HB2 0.20 0.02 0.01 -0.04 1.87 2.05 2j1kR1 LYS 461 HB3 0.13 0.05 -0.03 -0.04 1.79 1.90 2j1kR1 LYS 461 HG2 0.08 0.08 -0.26 -0.04 1.46 1.33 2j1kR1 LYS 461 HG3 0.05 -0.10 -0.07 -0.04 1.46 1.30 2j1kR1 LYS 461 HD2 0.16 -0.01 0.05 -0.04 1.69 1.85 2j1kR1 LYS 461 HD3 0.19 -0.02 0.12 -0.04 1.68 1.93 2j1kR1 LYS 461 HE2 0.18 -0.11 0.05 -0.04 2.99 3.08 2j1kR1 LYS 461 HE3 0.13 -0.01 0.02 -0.04 2.99 3.10 2j1kR1 LEU 462 H 0.07 0.43 -0.39 -0.55 8.37 7.93 2j1kR1 LEU 462 HA 0.01 0.18 0.21 -0.75 4.35 4.00 2j1kR1 LEU 462 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 2j1kR1 LEU 462 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 2j1kR1 LEU 462 HG 0.05 -0.11 0.02 -0.04 1.64 1.56 2j1kR1 LEU 462 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2j1kR1 LEU 462 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 2j1kR1 CYS 463 H -0.03 0.37 -0.49 -0.55 8.50 7.80 2j1kR1 CYS 463 HA -0.05 0.08 0.57 -0.75 4.58 4.43 2j1kR1 CYS 463 HB2 -0.10 0.14 -0.01 -0.04 2.97 2.96 2j1kR1 CYS 463 HB3 -0.06 -0.10 0.03 -0.04 2.97 2.80 2j1kR1 MET 464 H -0.15 0.56 -0.31 -0.55 8.47 8.02 2j1kR1 MET 464 HA -0.37 0.08 0.46 -0.75 4.52 3.93 2j1kR1 MET 464 HB2 -0.71 0.11 0.02 -0.04 2.15 1.53 2j1kR1 MET 464 HB3 -1.79 -0.01 -0.07 -0.04 2.03 0.12 2j1kR1 MET 464 HG2 -0.29 0.11 -0.01 -0.04 2.63 2.40 2j1kR1 MET 464 HG3 -0.55 -0.09 -0.08 -0.04 2.56 1.80 2j1kR1 MET 464 HE3 -0.63 0.02 -0.27 -0.04 2.10 1.18 2j1kR1 PRO 465 HA 0.08 0.20 0.56 -0.51 4.44 4.77 2j1kR1 PRO 465 HB2 -0.34 0.07 -0.03 -0.04 2.28 1.94 2j1kR1 PRO 465 HB3 -1.28 -0.02 0.03 -0.04 2.02 0.71 2j1kR1 PRO 465 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2j1kR1 PRO 465 HG3 -0.42 0.03 0.05 -0.04 2.03 1.65 2j1kR1 PRO 465 HD2 -0.38 0.02 0.10 -0.04 3.68 3.37 2j1kR1 PRO 465 HD3 -0.40 0.17 0.07 -0.04 3.65 3.45 2j1kR1 ASN 466 H 0.27 0.60 0.10 -0.55 8.53 8.96 2j1kR1 ASN 466 HA 0.15 -0.07 0.29 -0.75 4.76 4.37 2j1kR1 ASN 466 HB2 0.13 0.36 -0.33 -0.04 2.88 3.00 2j1kR1 ASN 466 HB3 0.06 -0.12 0.05 -0.04 2.79 2.73 2j1kR1 ASN 466 HD21 0.03 -0.06 0.02 -0.04 7.03 6.97 2j1kR1 ASN 466 HD22 0.05 0.50 0.04 -0.04 7.74 8.29 2j1kR1 ARG 467 H 0.21 0.09 0.15 -0.55 8.46 8.36 2j1kR1 ARG 467 HA 0.16 0.29 0.20 -0.75 4.34 4.24 2j1kR1 ARG 467 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 2j1kR1 ARG 467 HB3 0.14 0.05 0.08 -0.04 1.80 2.03 2j1kR1 ARG 467 HG2 0.09 -0.14 0.07 -0.04 1.67 1.65 2j1kR1 ARG 467 HG3 0.02 0.01 -0.21 -0.04 1.67 1.46 2j1kR1 ARG 467 HD2 -0.07 0.03 -0.00 -0.04 3.22 3.14 2j1kR1 ARG 467 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2j1kR1 GLU 468 H 0.04 -0.00 -0.15 -0.55 8.60 7.94 2j1kR1 GLU 468 HA -0.01 0.16 0.62 -0.75 4.29 4.31 2j1kR1 GLU 468 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2j1kR1 GLU 468 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.92 2j1kR1 GLU 468 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 2j1kR1 GLU 468 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2j1kR1 VAL 469 H -0.08 0.02 -0.23 -0.55 8.24 7.39 2j1kR1 VAL 469 HA -0.20 0.05 0.48 -0.75 4.13 3.70 2j1kR1 VAL 469 HB -0.55 0.12 0.05 -0.04 2.12 1.69 2j1kR1 VAL 469 HG13 -0.81 -0.01 -0.07 -0.04 0.97 0.04 2j1kR1 VAL 469 HG23 -0.12 -0.03 0.01 -0.04 0.95 0.77 2j1kR1 TYR 470 H -0.07 0.58 -0.27 -0.55 8.29 7.98 2j1kR1 TYR 470 HA -0.01 0.17 0.76 -0.75 4.56 4.73 2j1kR1 TYR 470 HB2 -0.01 0.10 -0.04 -0.04 3.06 3.06 2j1kR1 TYR 470 HB3 -0.04 0.03 -0.00 -0.04 2.98 2.92 2j1kR1 TYR 470 HD2 -0.01 0.13 -0.19 -0.04 7.15 7.04 2j1kR1 TYR 470 HE2 0.08 0.06 0.05 -0.04 6.85 7.00 2j1kR1 SER 471 H -0.01 0.17 -0.42 -0.55 8.46 7.66 2j1kR1 SER 471 HA 0.02 0.17 0.66 -0.75 4.49 4.57 2j1kR1 SER 471 HB2 -0.01 -0.11 0.09 -0.04 3.95 3.89 2j1kR1 SER 471 HB3 -0.01 0.07 0.18 -0.04 3.93 4.13 2j1kR1 THR 472 H 0.02 0.09 -0.03 -0.55 8.28 7.81 2j1kR1 THR 472 HA 0.01 0.20 0.51 -0.75 4.39 4.35 2j1kR1 THR 472 HB 0.01 0.02 0.10 -0.04 4.32 4.40 2j1kR1 THR 472 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 2j1kR1 PRO 473 HA -0.00 0.31 0.32 -0.51 4.44 4.56 2j1kR1 PRO 473 HB2 -0.02 -0.06 -0.03 -0.04 2.28 2.12 2j1kR1 PRO 473 HB3 -0.04 -0.04 -0.10 -0.04 2.02 1.80 2j1kR1 PRO 473 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.99 2j1kR1 PRO 473 HG3 -0.02 0.19 0.05 -0.04 2.03 2.21 2j1kR1 PRO 473 HD2 -0.00 0.02 0.15 -0.04 3.68 3.81 2j1kR1 PRO 473 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2j1kR1 ALA 474 H -0.04 0.50 0.35 -0.55 8.40 8.66 2j1kR1 ALA 474 HA 0.03 0.15 0.86 -0.75 4.34 4.62 2j1kR1 ALA 474 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 2j1kR1 ALA 475 H 0.00 0.28 0.25 -0.55 8.40 8.38 2j1kR1 ALA 475 HA -0.11 0.25 0.78 -0.75 4.34 4.51 2j1kR1 ALA 475 HB3 -0.06 -0.01 -0.09 -0.04 1.41 1.22 2j1kR1 THR 476 H -0.09 0.56 0.27 -0.55 8.28 8.47 2j1kR1 THR 476 HA 0.05 0.12 0.71 -0.75 4.39 4.52 2j1kR1 THR 476 HB 0.24 -0.07 0.22 -0.04 4.32 4.67 2j1kR1 THR 476 HG23 0.19 0.01 -0.05 -0.04 1.22 1.33 2j1kR1 ILE 477 H 0.04 0.18 0.11 -0.55 8.25 8.03 2j1kR1 ILE 477 HA 0.06 0.19 1.09 -0.75 4.18 4.76 2j1kR1 ILE 477 HB -0.01 -0.02 -0.00 -0.04 1.89 1.82 2j1kR1 ILE 477 HG12 0.01 -0.01 -0.28 -0.04 1.49 1.17 2j1kR1 ILE 477 HG13 0.01 0.05 -0.19 -0.04 1.21 1.04 2j1kR1 ILE 477 HG23 0.01 -0.00 0.04 -0.04 0.93 0.94 2j1kR1 ILE 477 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 2j1kR1 SER 478 H 0.13 0.63 0.26 -0.55 8.46 8.92 2j1kR1 SER 478 HA 0.04 0.12 0.95 -0.75 4.49 4.84 2j1kR1 SER 478 HB2 0.05 0.07 0.10 -0.04 3.95 4.13 2j1kR1 SER 478 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 2j1kR1 ARG 479 H 0.01 0.10 0.18 -0.55 8.46 8.19 2j1kR1 ARG 479 HA 0.01 0.16 0.59 -0.75 4.34 4.35 2j1kR1 ARG 479 HB2 0.00 0.00 0.16 -0.04 1.90 2.03 2j1kR1 ARG 479 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2j1kR1 ARG 479 HG2 0.01 -0.10 -0.12 -0.04 1.67 1.43 2j1kR1 ARG 479 HG3 0.01 0.09 0.03 -0.04 1.67 1.76 2j1kR1 ARG 479 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2j1kR1 ARG 479 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 2j1kR1 CYS 480 H 0.02 0.68 0.15 -0.55 8.50 8.80 2j1kR1 CYS 480 HA 0.06 0.10 0.70 -0.75 4.58 4.68 2j1kR1 CYS 480 HB2 0.09 0.03 -0.28 -0.04 2.97 2.77 2j1kR1 CYS 480 HB3 0.07 -0.05 -0.30 -0.04 2.97 2.65 2j1kR1 GLY 481 H 0.03 0.12 0.03 -0.55 8.43 8.06 2j1kR1 GLY 481 HA2 0.03 0.12 0.61 -0.51 4.01 4.26 2j1kR1 GLY 481 HA3 0.02 0.00 0.30 -0.51 4.01 3.83 2j1kR1 LEU 482 H 0.04 0.63 0.32 -0.55 8.37 8.81 2j1kR1 LEU 482 HA 0.05 0.17 0.86 -0.75 4.35 4.67 2j1kR1 LEU 482 HB2 0.09 0.17 0.14 -0.04 1.64 1.99 2j1kR1 LEU 482 HB3 0.13 0.13 0.03 -0.04 1.64 1.88 2j1kR1 LEU 482 HG 0.10 0.01 -0.16 -0.04 1.64 1.54 2j1kR1 LEU 482 HD13 0.23 0.00 -0.17 -0.04 0.93 0.95 2j1kR1 LEU 482 HD23 0.20 -0.02 -0.20 -0.04 0.89 0.83 2j1kR1 ASP 483 H 0.02 0.73 0.31 -0.55 8.40 8.92 2j1kR1 ASP 483 HA 0.02 0.00 0.41 -0.75 4.63 4.30 2j1kR1 ASP 483 HB2 0.05 0.17 0.07 -0.04 2.71 2.95 2j1kR1 ASP 483 HB3 0.04 0.12 0.08 -0.04 2.70 2.90 2j1kR1 SER 484 H 0.01 0.18 -0.16 -0.55 8.46 7.94 2j1kR1 SER 484 HA 0.02 0.15 0.00 -0.75 4.49 3.90 2j1kR1 SER 484 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 2j1kR1 SER 484 HB3 0.01 0.03 -0.09 -0.04 3.93 3.84 2j1kR1 ILE 485 H 0.00 0.08 -0.08 -0.55 8.25 7.70 2j1kR1 ILE 485 HA -0.00 0.12 0.53 -0.75 4.18 4.08 2j1kR1 ILE 485 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 2j1kR1 ILE 485 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 2j1kR1 ILE 485 HG13 -0.01 -0.09 0.03 -0.04 1.21 1.10 2j1kR1 ILE 485 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.84 2j1kR1 ILE 485 HD13 -0.01 0.02 0.01 -0.04 0.88 0.85 2j1kR1 ALA 486 H 0.01 0.07 -0.16 -0.55 8.40 7.76 2j1kR1 ALA 486 HA 0.00 0.09 0.35 -0.75 4.34 4.02 2j1kR1 ALA 486 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2j1kR1 VAL 487 H 0.01 0.45 -0.07 -0.55 8.24 8.08 2j1kR1 VAL 487 HA 0.01 0.16 0.72 -0.75 4.13 4.27 2j1kR1 VAL 487 HB 0.02 -0.06 0.15 -0.04 2.12 2.19 2j1kR1 VAL 487 HG13 0.02 0.02 0.04 -0.04 0.97 1.02 2j1kR1 VAL 487 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2j1kR1 ASP 488 H 0.01 0.28 -0.66 -0.55 8.40 7.49 2j1kR1 ASP 488 HA 0.00 0.09 0.34 -0.75 4.63 4.31 2j1kR1 ASP 488 HB2 0.00 0.03 -0.05 -0.04 2.71 2.65 2j1kR1 ASP 488 HB3 0.01 0.06 0.10 -0.04 2.70 2.82 2j1kR1 GLY 489 H 0.01 0.36 -0.11 -0.55 8.43 8.14 2j1kR1 GLY 489 HA2 0.01 -0.06 0.20 -0.51 4.01 3.65 2j1kR1 GLY 489 HA3 0.01 -0.00 0.25 -0.51 4.01 3.75 2j1kR1 ALA 490 H 0.01 0.28 -0.45 -0.55 8.40 7.70 2j1kR1 ALA 490 HA 0.01 0.10 0.49 -0.75 4.34 4.18 2j1kR1 ALA 490 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 2j1kR1 PRO 491 HA 0.01 0.07 0.34 -0.51 4.44 4.35 2j1kR1 PRO 491 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 2j1kR1 PRO 491 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 2j1kR1 PRO 491 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 2j1kR1 PRO 491 HG3 0.01 0.07 0.15 -0.04 2.03 2.22 2j1kR1 PRO 491 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2j1kR1 PRO 491 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 2j1kR1 SER 492 H 0.02 0.07 -0.34 -0.55 8.46 7.66 2j1kR1 SER 492 HA 0.02 0.26 0.56 -0.75 4.49 4.57 2j1kR1 SER 492 HB2 0.02 0.11 0.22 -0.04 3.95 4.26 2j1kR1 SER 492 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 2j1kR1 ARG 493 H 0.02 0.39 -0.63 -0.55 8.46 7.70 2j1kR1 ARG 493 HA 0.04 0.14 0.85 -0.75 4.34 4.61 2j1kR1 ARG 493 HB2 0.03 0.12 0.02 -0.04 1.90 2.02 2j1kR1 ARG 493 HB3 0.04 0.04 0.19 -0.04 1.80 2.02 2j1kR1 ARG 493 HG2 0.03 -0.13 -0.46 -0.04 1.67 1.07 2j1kR1 ARG 493 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.59 2j1kR1 ARG 493 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 2j1kR1 ARG 493 HD3 0.04 0.07 0.01 -0.04 3.22 3.31 2j1kR1 SER 494 H 0.02 0.31 -0.02 -0.55 8.46 8.23 2j1kR1 SER 494 HA 0.02 0.07 0.98 -0.75 4.49 4.81 2j1kR1 SER 494 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2j1kR1 SER 494 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.80 2j1kR1 ILE 495 H -0.00 0.56 0.19 -0.55 8.25 8.44 2j1kR1 ILE 495 HA -0.09 0.26 0.67 -0.75 4.18 4.27 2j1kR1 ILE 495 HB -0.42 0.13 0.06 -0.04 1.89 1.63 2j1kR1 ILE 495 HG12 -0.00 0.06 -0.04 -0.04 1.49 1.46 2j1kR1 ILE 495 HG13 -0.03 -0.00 -0.26 -0.04 1.21 0.87 2j1kR1 ILE 495 HG23 -0.33 -0.00 -0.17 -0.04 0.93 0.39 2j1kR1 ILE 495 HD13 -0.29 -0.04 -0.10 -0.04 0.88 0.40 2j1kR1 ASP 496 H -0.12 0.67 0.24 -0.55 8.40 8.64 2j1kR1 ASP 496 HA -0.01 0.23 0.94 -0.75 4.63 5.04 2j1kR1 ASP 496 HB2 -0.04 -0.10 -0.06 -0.04 2.71 2.48 2j1kR1 ASP 496 HB3 -0.02 -0.00 -0.08 -0.04 2.70 2.56 2j1kR1 CYS 497 H 0.02 0.73 0.16 -0.55 8.50 8.86 2j1kR1 CYS 497 HA -0.28 0.28 0.71 -0.75 4.58 4.53 2j1kR1 CYS 497 HB2 -0.05 -0.01 -0.10 -0.04 2.97 2.76 2j1kR1 CYS 497 HB3 0.13 0.04 0.04 -0.04 2.97 3.13 2j1kR1 MET 498 H -0.20 0.71 0.23 -0.55 8.47 8.66 2j1kR1 MET 498 HA -0.04 0.31 1.17 -0.75 4.52 5.21 2j1kR1 MET 498 HB2 -0.07 -0.06 -0.00 -0.04 2.15 1.98 2j1kR1 MET 498 HB3 -0.13 -0.03 0.11 -0.04 2.03 1.94 2j1kR1 MET 498 HG2 -0.14 0.02 -0.53 -0.04 2.63 1.94 2j1kR1 MET 498 HG3 -0.07 -0.01 -0.39 -0.04 2.56 2.05 2j1kR1 MET 498 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.87 2j1kR1 LEU 499 H -0.43 0.48 0.30 -0.55 8.37 8.17 2j1kR1 LEU 499 HA -0.60 0.37 1.00 -0.75 4.35 4.36 2j1kR1 LEU 499 HB2 -1.84 -0.01 0.09 -0.04 1.64 -0.15 2j1kR1 LEU 499 HB3 -0.70 -0.07 0.18 -0.04 1.64 1.00 2j1kR1 LEU 499 HG -0.46 0.01 -0.30 -0.04 1.64 0.86 2j1kR1 LEU 499 HD13 -0.84 0.06 -0.08 -0.04 0.93 0.03 2j1kR1 LEU 499 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.48 2j1kR1 ILE 500 H -0.33 0.53 0.33 -0.55 8.25 8.23 2j1kR1 ILE 500 HA -0.18 0.30 1.05 -0.75 4.18 4.60 2j1kR1 ILE 500 HB -0.15 -0.11 0.07 -0.04 1.89 1.66 2j1kR1 ILE 500 HG12 -0.13 0.03 -0.23 -0.04 1.49 1.13 2j1kR1 ILE 500 HG13 -0.17 0.03 -0.12 -0.04 1.21 0.91 2j1kR1 ILE 500 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 2j1kR1 ILE 500 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.66 2j1kR1 ILE 501 H -0.19 0.88 0.26 -0.55 8.25 8.65 2j1kR1 ILE 501 HA -0.32 0.18 0.95 -0.75 4.18 4.24 2j1kR1 ILE 501 HB -0.40 -0.07 0.14 -0.04 1.89 1.52 2j1kR1 ILE 501 HG12 -0.52 0.02 -0.12 -0.04 1.49 0.84 2j1kR1 ILE 501 HG13 -0.32 -0.07 -0.34 -0.04 1.21 0.44 2j1kR1 ILE 501 HG23 -0.88 0.02 -0.07 -0.04 0.93 -0.04 2j1kR1 ILE 501 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.35 2j1kR1 ASN 502 H -0.14 0.70 0.31 -0.55 8.53 8.84 2j1kR1 ASN 502 HA -0.03 -0.15 0.31 -0.75 4.76 4.14 2j1kR1 ASN 502 HB2 -0.00 0.09 -0.28 -0.04 2.88 2.65 2j1kR1 ASN 502 HB3 0.00 0.08 0.14 -0.04 2.79 2.97 2j1kR1 ASN 502 HD21 0.28 0.10 -0.03 -0.04 7.03 7.34 2j1kR1 ASN 502 HD22 0.14 0.34 0.00 -0.04 7.74 8.19 2j1kR1 LYS 503 H -0.08 -0.00 -0.42 -0.55 8.42 7.36 2j1kR1 LYS 503 HA -0.03 0.15 0.60 -0.75 4.32 4.29 2j1kR1 LYS 503 HB2 -0.06 -0.02 -0.04 -0.04 1.87 1.71 2j1kR1 LYS 503 HB3 -0.06 -0.09 -0.05 -0.04 1.79 1.54 2j1kR1 LYS 503 HG2 -0.03 0.07 -0.22 -0.04 1.46 1.23 2j1kR1 LYS 503 HG3 -0.03 0.08 0.01 -0.04 1.46 1.47 2j1kR1 LYS 503 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 2j1kR1 LYS 503 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.44 2j1kR1 LYS 503 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.86 2j1kR1 LYS 503 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.93 2j1kR1 PRO 504 HA -0.03 0.07 0.20 -0.51 4.44 4.17 2j1kR1 PRO 504 HB2 -0.02 -0.04 -0.09 -0.04 2.28 2.09 2j1kR1 PRO 504 HB3 -0.03 0.10 0.02 -0.04 2.02 2.07 2j1kR1 PRO 504 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.99 2j1kR1 PRO 504 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2j1kR1 PRO 504 HD2 -0.02 -0.01 0.19 -0.04 3.68 3.80 2j1kR1 PRO 504 HD3 -0.02 0.31 0.24 -0.04 3.65 4.14 2j1kR1 LYS 505 H -0.02 0.28 -0.02 -0.55 8.42 8.10 2j1kR1 LYS 505 HA -0.02 0.08 0.49 -0.75 4.32 4.12 2j1kR1 LYS 505 HB2 -0.02 0.13 -0.19 -0.04 1.87 1.75 2j1kR1 LYS 505 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.68 2j1kR1 LYS 505 HG2 -0.03 -0.05 -0.08 -0.04 1.46 1.25 2j1kR1 LYS 505 HG3 -0.02 -0.04 -0.13 -0.04 1.46 1.23 2j1kR1 LYS 505 HD2 -0.02 0.06 0.08 -0.04 1.69 1.78 2j1kR1 LYS 505 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2j1kR1 LYS 505 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2j1kR1 LYS 505 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2j1kR1 GLY 506 H -0.02 0.17 0.02 -0.55 8.43 8.06 2j1kR1 GLY 506 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 2j1kR1 GLY 506 HA3 -0.02 -0.04 0.26 -0.51 4.01 3.70 2j1kR1 VAL 507 H -0.02 0.07 0.14 -0.55 8.24 7.89 2j1kR1 VAL 507 HA -0.02 0.26 0.81 -0.75 4.13 4.42 2j1kR1 VAL 507 HB -0.01 0.01 0.17 -0.04 2.12 2.25 2j1kR1 VAL 507 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 2j1kR1 VAL 507 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 2j1kR1 ALA 508 H -0.02 0.43 -0.05 -0.55 8.40 8.22 2j1kR1 ALA 508 HA 0.01 -0.04 0.48 -0.75 4.34 4.03 2j1kR1 ALA 508 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2j1kR1 THR 509 H -0.01 0.22 0.35 -0.55 8.28 8.29 2j1kR1 THR 509 HA -0.20 0.14 0.66 -0.75 4.39 4.23 2j1kR1 THR 509 HB -0.23 0.02 -0.29 -0.04 4.32 3.77 2j1kR1 THR 509 HG23 -0.73 0.01 -0.07 -0.04 1.22 0.39 2j1kR1 TYR 510 H 0.13 0.42 0.16 -0.55 8.29 8.46 2j1kR1 TYR 510 HA 0.00 0.26 0.83 -0.75 4.56 4.89 2j1kR1 TYR 510 HB2 0.10 -0.10 -0.04 -0.04 3.06 2.98 2j1kR1 TYR 510 HB3 -0.04 0.05 0.01 -0.04 2.98 2.96 2j1kR1 TYR 510 HD2 0.02 0.11 -0.11 -0.04 7.15 7.13 2j1kR1 TYR 510 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 2j1kR1 THR 511 H 0.07 0.22 0.16 -0.55 8.28 8.19 2j1kR1 THR 511 HA 0.15 0.29 0.85 -0.75 4.39 4.93 2j1kR1 THR 511 HB -0.02 -0.01 -0.00 -0.04 4.32 4.25 2j1kR1 THR 511 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.95 2j1kR1 LEU 512 H 0.09 0.44 0.26 -0.55 8.37 8.62 2j1kR1 LEU 512 HA -0.21 0.29 0.82 -0.75 4.35 4.49 2j1kR1 LEU 512 HB2 0.08 -0.06 0.12 -0.04 1.64 1.75 2j1kR1 LEU 512 HB3 -0.28 0.01 -0.01 -0.04 1.64 1.32 2j1kR1 LEU 512 HG -0.05 -0.04 -0.28 -0.04 1.64 1.23 2j1kR1 LEU 512 HD13 0.15 0.01 -0.10 -0.04 0.93 0.95 2j1kR1 LEU 512 HD23 -0.39 0.02 0.03 -0.04 0.89 0.51 2j1kR1 THR 513 H -0.30 0.62 0.29 -0.55 8.28 8.34 2j1kR1 THR 513 HA -0.11 0.26 1.06 -0.75 4.39 4.85 2j1kR1 THR 513 HB -0.18 -0.08 0.14 -0.04 4.32 4.15 2j1kR1 THR 513 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.83 2j1kR1 PHE 514 H 0.08 0.65 0.26 -0.55 8.34 8.78 2j1kR1 PHE 514 HA -0.33 0.19 0.81 -0.75 4.62 4.53 2j1kR1 PHE 514 HB2 -0.08 -0.05 0.17 -0.04 3.15 3.15 2j1kR1 PHE 514 HB3 -0.62 0.01 -0.06 -0.04 3.06 2.36 2j1kR1 PHE 514 HD2 0.07 0.05 -0.09 -0.04 7.28 7.26 2j1kR1 PHE 514 HE2 0.23 0.01 -0.17 -0.04 7.38 7.41 2j1kR1 PHE 514 HZ 0.20 0.00 -0.16 -0.04 7.32 7.32 2j1kR1 ARG 515 H -0.32 0.76 0.14 -0.55 8.46 8.49 2j1kR1 ARG 515 HA -0.19 0.25 1.09 -0.75 4.34 4.74 2j1kR1 ARG 515 HB2 -0.13 -0.05 -0.09 -0.04 1.90 1.60 2j1kR1 ARG 515 HB3 -0.16 -0.01 0.12 -0.04 1.80 1.71 2j1kR1 ARG 515 HG2 -0.07 -0.04 -0.30 -0.04 1.67 1.21 2j1kR1 ARG 515 HG3 -0.06 0.07 -0.24 -0.04 1.67 1.40 2j1kR1 ARG 515 HD2 -0.04 -0.02 -0.14 -0.04 3.22 2.98 2j1kR1 ARG 515 HD3 -0.05 0.00 -0.12 -0.04 3.22 3.01 2j1kR1 PHE 516 H -0.26 0.64 0.33 -0.55 8.34 8.50 2j1kR1 PHE 516 HA -0.18 0.26 0.86 -0.75 4.62 4.81 2j1kR1 PHE 516 HB2 -1.00 -0.02 0.19 -0.04 3.15 2.29 2j1kR1 PHE 516 HB3 -0.20 0.03 0.02 -0.04 3.06 2.87 2j1kR1 PHE 516 HD2 -0.39 0.09 -0.05 -0.04 7.28 6.89 2j1kR1 PHE 516 HE2 -0.27 -0.00 -0.11 -0.04 7.38 6.95 2j1kR1 PHE 516 HZ -2.37 -0.01 -0.15 -0.04 7.32 4.75 2j1kR1 LEU 517 H -0.11 0.80 0.38 -0.55 8.37 8.88 2j1kR1 LEU 517 HA 0.10 0.09 0.83 -0.75 4.35 4.62 2j1kR1 LEU 517 HB2 -0.05 0.02 -0.09 -0.04 1.64 1.47 2j1kR1 LEU 517 HB3 -0.00 -0.02 -0.07 -0.04 1.64 1.50 2j1kR1 LEU 517 HG -0.06 0.01 -0.62 -0.04 1.64 0.93 2j1kR1 LEU 517 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 2j1kR1 LEU 517 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2j1kR1 ASN 518 H 0.09 0.16 0.17 -0.55 8.53 8.41 2j1kR1 ASN 518 HA 0.06 0.03 0.36 -0.75 4.76 4.46 2j1kR1 ASN 518 HB2 -0.03 0.09 -0.10 -0.04 2.88 2.80 2j1kR1 ASN 518 HB3 0.01 0.04 0.13 -0.04 2.79 2.93 2j1kR1 ASN 518 HD21 0.00 0.02 -0.10 -0.04 7.03 6.91 2j1kR1 ASN 518 HD22 -0.01 0.04 -0.15 -0.04 7.74 7.58 2j1kR1 PHE 519 H 0.32 0.10 -0.15 -0.55 8.34 8.06 2j1kR1 PHE 519 HA 0.05 0.10 0.46 -0.75 4.62 4.48 2j1kR1 PHE 519 HB2 0.03 0.16 0.01 -0.04 3.15 3.30 2j1kR1 PHE 519 HB3 0.02 0.09 -0.04 -0.04 3.06 3.09 2j1kR1 PHE 519 HD2 0.02 -0.05 -0.18 -0.04 7.28 7.02 2j1kR1 PHE 519 HE2 -0.14 0.03 -0.20 -0.04 7.38 7.03 2j1kR1 PHE 519 HZ -0.16 -0.03 -0.11 -0.04 7.32 6.98 2j1kR1 ASN 520 H 0.14 -0.05 -0.23 -0.55 8.53 7.84 2j1kR1 ASN 520 HA 0.08 0.15 0.58 -0.75 4.76 4.81 2j1kR1 ASN 520 HB2 0.05 -0.00 0.11 -0.04 2.88 2.99 2j1kR1 ASN 520 HB3 0.06 0.10 0.11 -0.04 2.79 3.02 2j1kR1 ASN 520 HD21 0.05 -0.05 0.01 -0.04 7.03 6.99 2j1kR1 ASN 520 HD22 0.05 0.04 0.02 -0.04 7.74 7.80 2j1kR1 ARG 521 H 0.05 0.34 -0.52 -0.55 8.46 7.77 2j1kR1 ARG 521 HA 0.03 0.03 0.66 -0.75 4.34 4.31 2j1kR1 ARG 521 HB2 0.01 0.21 0.09 -0.04 1.90 2.17 2j1kR1 ARG 521 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 2j1kR1 ARG 521 HG2 0.01 -0.08 0.02 -0.04 1.67 1.59 2j1kR1 ARG 521 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 2j1kR1 ARG 521 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.17 2j1kR1 ARG 521 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 2j1kR1 LEU 522 H 0.06 0.40 -0.20 -0.55 8.37 8.09 2j1kR1 LEU 522 HA 0.04 0.28 0.49 -0.75 4.35 4.41 2j1kR1 LEU 522 HB2 0.09 -0.02 0.05 -0.04 1.64 1.72 2j1kR1 LEU 522 HB3 0.07 0.05 0.04 -0.04 1.64 1.76 2j1kR1 LEU 522 HG 0.07 0.01 -0.03 -0.04 1.64 1.65 2j1kR1 LEU 522 HD13 0.21 -0.02 -0.20 -0.04 0.93 0.89 2j1kR1 LEU 522 HD23 0.06 -0.00 -0.25 -0.04 0.89 0.65 2j1kR1 SER 523 H 0.03 0.45 0.32 -0.55 8.46 8.71 2j1kR1 SER 523 HA 0.02 0.09 0.54 -0.75 4.49 4.38 2j1kR1 SER 523 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2j1kR1 SER 523 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 2j1kR1 GLY 524 H 0.04 0.23 -0.04 -0.55 8.43 8.12 2j1kR1 GLY 524 HA2 0.03 0.08 0.34 -0.51 4.01 3.95 2j1kR1 GLY 524 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 2j1kR1 GLY 525 H 0.02 0.08 0.11 -0.55 8.43 8.10 2j1kR1 GLY 525 HA2 0.04 0.20 0.51 -0.51 4.01 4.25 2j1kR1 GLY 525 HA3 0.02 -0.04 0.30 -0.51 4.01 3.78 2j1kR1 THR 526 H 0.08 0.71 0.39 -0.55 8.28 8.91 2j1kR1 THR 526 HA 0.06 0.11 0.91 -0.75 4.39 4.72 2j1kR1 THR 526 HB 0.13 -0.04 -0.02 -0.04 4.32 4.35 2j1kR1 THR 526 HG23 0.08 0.05 -0.05 -0.04 1.22 1.26 2j1kR1 LEU 527 H 0.07 0.13 0.13 -0.55 8.37 8.15 2j1kR1 LEU 527 HA 0.10 0.18 0.70 -0.75 4.35 4.57 2j1kR1 LEU 527 HB2 0.05 -0.01 0.18 -0.04 1.64 1.82 2j1kR1 LEU 527 HB3 0.06 -0.10 0.16 -0.04 1.64 1.72 2j1kR1 LEU 527 HG 0.06 0.11 -0.03 -0.04 1.64 1.74 2j1kR1 LEU 527 HD13 0.04 0.01 -0.01 -0.04 0.93 0.94 2j1kR1 LEU 527 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2j1kR1 PHE 528 H 0.25 0.62 0.29 -0.55 8.34 8.95 2j1kR1 PHE 528 HA 0.09 0.06 0.53 -0.75 4.62 4.55 2j1kR1 PHE 528 HB2 0.13 -0.00 0.05 -0.04 3.15 3.29 2j1kR1 PHE 528 HB3 0.09 0.08 0.30 -0.04 3.06 3.48 2j1kR1 PHE 528 HD2 0.11 0.02 -0.00 -0.04 7.28 7.36 2j1kR1 PHE 528 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.15 2j1kR1 PHE 528 HZ -1.14 -0.02 -0.11 -0.04 7.32 6.01 2j1kR1 LYS 529 H 0.05 0.48 0.10 -0.55 8.42 8.50 2j1kR1 LYS 529 HA -0.10 0.23 1.01 -0.75 4.32 4.70 2j1kR1 LYS 529 HB2 0.01 0.03 -0.08 -0.04 1.87 1.79 2j1kR1 LYS 529 HB3 0.01 -0.15 0.24 -0.04 1.79 1.85 2j1kR1 LYS 529 HG2 -0.03 0.05 -0.04 -0.04 1.46 1.41 2j1kR1 LYS 529 HG3 -0.03 0.06 0.05 -0.04 1.46 1.50 2j1kR1 LYS 529 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 2j1kR1 LYS 529 HD3 -0.00 -0.15 0.06 -0.04 1.68 1.55 2j1kR1 LYS 529 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 2j1kR1 LYS 529 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.98 2j1kR1 THR 530 H -0.16 0.75 0.32 -0.55 8.28 8.64 2j1kR1 THR 530 HA -0.00 0.17 0.32 -0.75 4.39 4.12 2j1kR1 THR 530 HB 0.12 -0.00 0.14 -0.04 4.32 4.54 2j1kR1 THR 530 HG23 -0.22 0.04 -0.03 -0.04 1.22 0.98 2j1kR1 ASP 531 H 0.05 0.39 0.25 -0.55 8.40 8.53 2j1kR1 ASP 531 HA 0.01 -0.00 0.65 -0.75 4.63 4.52 2j1kR1 ASP 531 HB2 0.04 -0.04 0.09 -0.04 2.71 2.75 2j1kR1 ASP 531 HB3 0.01 0.15 0.05 -0.04 2.70 2.87 2j1kR1 VAL 532 H -0.00 0.06 0.15 -0.55 8.24 7.90 2j1kR1 VAL 532 HA 0.03 0.20 0.74 -0.75 4.13 4.35 2j1kR1 VAL 532 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2j1kR1 VAL 532 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 2j1kR1 VAL 532 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 2j1kR1 LEU 533 H 0.10 0.86 0.41 -0.55 8.37 9.20 2j1kR1 LEU 533 HA -0.07 0.11 0.81 -0.75 4.35 4.45 2j1kR1 LEU 533 HB2 0.27 -0.04 0.04 -0.04 1.64 1.87 2j1kR1 LEU 533 HB3 -0.13 0.01 -0.01 -0.04 1.64 1.47 2j1kR1 LEU 533 HG 0.20 0.21 -0.06 -0.04 1.64 1.95 2j1kR1 LEU 533 HD13 0.39 -0.03 -0.08 -0.04 0.93 1.16 2j1kR1 LEU 533 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 2j1kR1 THR 534 H -0.31 0.21 0.21 -0.55 8.28 7.83 2j1kR1 THR 534 HA -0.02 0.46 1.17 -0.75 4.39 5.26 2j1kR1 THR 534 HB -0.10 -0.05 0.10 -0.04 4.32 4.23 2j1kR1 THR 534 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2j1kR1 PHE 535 H 0.17 0.67 0.41 -0.55 8.34 9.04 2j1kR1 PHE 535 HA 0.05 0.15 0.82 -0.75 4.62 4.89 2j1kR1 PHE 535 HB2 0.11 -0.04 0.02 -0.04 3.15 3.20 2j1kR1 PHE 535 HB3 0.07 0.02 0.08 -0.04 3.06 3.18 2j1kR1 PHE 535 HD2 0.14 0.01 -0.06 -0.04 7.28 7.32 2j1kR1 PHE 535 HE2 0.17 0.04 -0.07 -0.04 7.38 7.48 2j1kR1 PHE 535 HZ 0.06 0.07 -0.12 -0.04 7.32 7.28 2j1kR1 THR 536 H 0.19 0.25 0.21 -0.55 8.28 8.38 2j1kR1 THR 536 HA -0.05 0.36 1.09 -0.75 4.39 5.04 2j1kR1 THR 536 HB 0.06 -0.04 0.05 -0.04 4.32 4.36 2j1kR1 THR 536 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2j1kR1 TYR 537 H -0.32 0.66 0.35 -0.55 8.29 8.42 2j1kR1 TYR 537 HA 0.13 0.10 0.51 -0.75 4.56 4.55 2j1kR1 TYR 537 HB2 -0.19 -0.01 0.12 -0.04 3.06 2.93 2j1kR1 TYR 537 HB3 -0.16 0.05 -0.06 -0.04 2.98 2.77 2j1kR1 TYR 537 HD2 -0.03 0.09 -0.38 -0.04 7.15 6.78 2j1kR1 TYR 537 HE2 -0.08 0.04 -0.48 -0.04 6.85 6.29 2j1kR1 VAL 538 H 0.59 0.14 0.14 -0.55 8.24 8.56 2j1kR1 VAL 538 HA 0.12 0.04 0.59 -0.75 4.13 4.13 2j1kR1 VAL 538 HB 0.14 -0.05 0.15 -0.04 2.12 2.32 2j1kR1 VAL 538 HG13 0.05 0.06 -0.04 -0.04 0.97 1.00 2j1kR1 VAL 538 HG23 0.09 -0.01 0.01 -0.04 0.95 1.00 2j1kR1 GLY 539 H 0.07 0.60 0.46 -0.55 8.43 9.00 2j1kR1 GLY 539 HA2 0.14 0.12 0.43 -0.51 4.01 4.20 2j1kR1 GLY 539 HA3 0.04 0.19 0.33 -0.51 4.01 4.05 2j1kR1 GLU 540 H 0.03 0.47 0.17 -0.55 8.60 8.72 2j1kR1 GLU 540 HA 0.07 -0.16 0.54 -0.75 4.29 3.99 2j1kR1 GLU 540 HB2 -0.06 -0.03 -0.23 -0.04 2.09 1.72 2j1kR1 GLU 540 HB3 -0.06 0.23 -0.04 -0.04 1.99 2.08 2j1kR1 GLU 540 HG2 0.12 -0.00 -0.07 -0.04 2.34 2.34 2j1kR1 GLU 540 HG3 0.08 0.30 -0.10 -0.04 2.34 2.58 2j1kR1 ASN 541 H 0.06 -0.01 0.15 -0.55 8.53 8.19 2j1kR1 ASN 541 HA 0.04 0.17 0.69 -0.75 4.76 4.91 2j1kR1 ASN 541 HB2 0.05 -0.02 0.07 -0.04 2.88 2.94 2j1kR1 ASN 541 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 2j1kR1 ASN 541 HD21 0.02 -0.01 0.01 -0.04 7.03 7.02 2j1kR1 ASN 541 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 2j1kR1 GLN 542 H 0.05 0.11 0.04 -0.55 8.47 8.12 2j1kR1 GLN 542 HA 0.10 0.14 0.15 -0.75 4.36 4.00 2j1kR1 GLN 542 HB2 0.08 0.09 0.06 -0.04 2.15 2.34 2j1kR1 GLN 542 HB3 0.07 -0.02 0.07 -0.04 2.02 2.10 2j1kR1 GLN 542 HG2 0.14 -0.02 0.00 -0.04 2.40 2.48 2j1kR1 GLN 542 HG3 0.15 -0.01 0.01 -0.04 2.39 2.50 2j1kR1 GLN 542 HE21 0.13 0.06 -0.36 -0.04 6.97 6.76 2j1kR1 GLN 542 HE22 0.20 0.00 -0.06 -0.04 7.69 7.80