============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 19 0.840 -0.861 -3.870 9.138 -99.200 -91.000 TYR 24 0.840 0.527 -8.588 7.638 -99.200 -91.000 HIS 30 0.900 -1.559 -5.363 -0.110 -99.200 -91.000 PHE 31 1.000 3.782 -3.174 -3.156 -99.200 -91.000 HIS 33 0.900 -6.759 -5.568 -5.273 -99.200 -91.000 PHE 34 1.000 -6.165 -2.820 0.055 -99.200 -91.000 HIS 36 0.900 1.120 -0.376 0.233 -99.200 -91.000 TYR 42 0.840 0.734 7.393 2.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqbA21 GLY 363 HA2 -0.00 -0.07 0.13 -0.51 4.01 3.56 2kqbA21 GLY 363 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.63 2kqbA21 PRO 364 HA -0.01 0.05 0.46 -0.51 4.44 4.44 2kqbA21 PRO 364 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 2kqbA21 PRO 364 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2kqbA21 PRO 364 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 2kqbA21 PRO 364 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2kqbA21 PRO 364 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 2kqbA21 PRO 364 HD3 -0.00 0.09 0.14 -0.04 3.65 3.84 2kqbA21 LEU 365 H -0.01 0.18 0.13 -0.55 8.37 8.12 2kqbA21 LEU 365 HA -0.01 0.11 0.78 -0.75 4.35 4.46 2kqbA21 LEU 365 HB2 -0.01 0.12 -0.31 -0.04 1.64 1.40 2kqbA21 LEU 365 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.64 2kqbA21 LEU 365 HG -0.01 0.06 -0.17 -0.04 1.64 1.48 2kqbA21 LEU 365 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 2kqbA21 LEU 365 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2kqbA21 GLY 366 H -0.02 0.14 0.08 -0.55 8.43 8.08 2kqbA21 GLY 366 HA2 -0.02 0.08 0.59 -0.51 4.01 4.14 2kqbA21 GLY 366 HA3 -0.04 0.00 0.32 -0.51 4.01 3.78 2kqbA21 SER 367 H -0.02 0.20 0.12 -0.55 8.46 8.21 2kqbA21 SER 367 HA -0.01 0.16 0.88 -0.75 4.49 4.76 2kqbA21 SER 367 HB2 -0.01 0.08 -0.15 -0.04 3.95 3.83 2kqbA21 SER 367 HB3 -0.00 -0.00 0.23 -0.04 3.93 4.11 2kqbA21 GLY 368 H -0.03 0.17 -0.03 -0.55 8.43 8.00 2kqbA21 GLY 368 HA2 0.01 -0.08 0.47 -0.51 4.01 3.90 2kqbA21 GLY 368 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 2kqbA21 SER 369 H 0.05 0.09 0.15 -0.55 8.46 8.20 2kqbA21 SER 369 HA -0.00 0.19 0.90 -0.75 4.49 4.82 2kqbA21 SER 369 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 2kqbA21 SER 369 HB3 0.10 0.08 -0.09 -0.04 3.93 3.97 2kqbA21 GLU 370 H 0.03 0.26 0.13 -0.55 8.60 8.48 2kqbA21 GLU 370 HA 0.06 0.28 0.72 -0.75 4.29 4.60 2kqbA21 GLU 370 HB2 0.02 -0.19 0.13 -0.04 2.09 2.01 2kqbA21 GLU 370 HB3 0.03 0.11 -0.20 -0.04 1.99 1.89 2kqbA21 GLU 370 HG2 0.02 0.08 -0.16 -0.04 2.34 2.23 2kqbA21 GLU 370 HG3 0.01 -0.13 -0.04 -0.04 2.34 2.14 2kqbA21 GLY 371 H 0.01 0.15 0.15 -0.55 8.43 8.20 2kqbA21 GLY 371 HA2 0.03 0.19 0.78 -0.51 4.01 4.51 2kqbA21 GLY 371 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 2kqbA21 ASN 372 H -0.01 0.01 -0.02 -0.55 8.53 7.96 2kqbA21 ASN 372 HA -0.00 0.21 0.65 -0.75 4.76 4.86 2kqbA21 ASN 372 HB2 -0.02 -0.02 0.01 -0.04 2.88 2.80 2kqbA21 ASN 372 HB3 -0.01 0.04 0.12 -0.04 2.79 2.90 2kqbA21 ASN 372 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 2kqbA21 ASN 372 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 2kqbA21 LYS 373 H 0.00 0.11 -0.14 -0.55 8.42 7.83 2kqbA21 LYS 373 HA 0.00 0.02 0.28 -0.75 4.32 3.86 2kqbA21 LYS 373 HB2 -0.00 0.21 -0.22 -0.04 1.87 1.82 2kqbA21 LYS 373 HB3 -0.00 0.01 0.15 -0.04 1.79 1.90 2kqbA21 LYS 373 HG2 0.00 0.03 -0.02 -0.04 1.46 1.42 2kqbA21 LYS 373 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.31 2kqbA21 LYS 373 HD2 -0.00 -0.02 -0.25 -0.04 1.69 1.38 2kqbA21 LYS 373 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.58 2kqbA21 LYS 373 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kqbA21 LYS 373 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2kqbA21 VAL 374 H -0.00 0.02 -0.01 -0.55 8.24 7.69 2kqbA21 VAL 374 HA -0.01 0.23 0.79 -0.75 4.13 4.38 2kqbA21 VAL 374 HB -0.02 0.15 -0.31 -0.04 2.12 1.90 2kqbA21 VAL 374 HG13 -0.03 -0.06 -0.13 -0.04 0.97 0.71 2kqbA21 VAL 374 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 2kqbA21 LYS 375 H -0.02 0.16 0.07 -0.55 8.42 8.08 2kqbA21 LYS 375 HA -0.00 0.07 0.61 -0.75 4.32 4.25 2kqbA21 LYS 375 HB2 -0.02 -0.05 0.21 -0.04 1.87 1.97 2kqbA21 LYS 375 HB3 -0.02 0.12 0.06 -0.04 1.79 1.91 2kqbA21 LYS 375 HG2 -0.00 -0.00 -0.09 -0.04 1.46 1.32 2kqbA21 LYS 375 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 2kqbA21 LYS 375 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2kqbA21 LYS 375 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 2kqbA21 LYS 375 HE2 0.00 0.11 -0.04 -0.04 2.99 3.02 2kqbA21 LYS 375 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2kqbA21 ARG 376 H -0.00 0.14 0.21 -0.55 8.46 8.25 2kqbA21 ARG 376 HA -0.08 0.03 0.44 -0.75 4.34 3.99 2kqbA21 ARG 376 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2kqbA21 ARG 376 HB3 -0.04 -0.02 -0.28 -0.04 1.80 1.42 2kqbA21 ARG 376 HG2 -0.06 -0.18 -0.04 -0.04 1.67 1.34 2kqbA21 ARG 376 HG3 -0.03 0.16 -0.14 -0.04 1.67 1.61 2kqbA21 ARG 376 HD2 -0.23 0.11 0.00 -0.04 3.22 3.05 2kqbA21 ARG 376 HD3 -0.20 -0.04 -0.05 -0.04 3.22 2.88 2kqbA21 THR 377 H -0.12 0.13 0.19 -0.55 8.28 7.94 2kqbA21 THR 377 HA -0.06 0.35 0.61 -0.75 4.39 4.53 2kqbA21 THR 377 HB -0.10 0.01 0.24 -0.04 4.32 4.43 2kqbA21 THR 377 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 2kqbA21 SER 378 H -0.09 0.26 -0.27 -0.55 8.46 7.82 2kqbA21 SER 378 HA -0.01 0.03 0.19 -0.75 4.49 3.95 2kqbA21 SER 378 HB2 -0.33 -0.19 -0.01 -0.04 3.95 3.38 2kqbA21 SER 378 HB3 -0.09 0.04 -0.03 -0.04 3.93 3.81 2kqbA21 CYS 379 H -0.02 0.30 0.22 -0.55 8.50 8.46 2kqbA21 CYS 379 HA 0.05 0.13 0.51 -0.75 4.58 4.53 2kqbA21 CYS 379 HB2 -0.38 0.35 0.13 -0.04 2.97 3.04 2kqbA21 CYS 379 HB3 0.14 -0.26 0.09 -0.04 2.97 2.89 2kqbA21 MET 380 H -0.11 0.17 0.14 -0.55 8.47 8.13 2kqbA21 MET 380 HA -0.03 0.11 0.29 -0.75 4.52 4.13 2kqbA21 MET 380 HB2 -0.15 0.04 0.05 -0.04 2.15 2.06 2kqbA21 MET 380 HB3 -0.09 0.05 0.13 -0.04 2.03 2.07 2kqbA21 MET 380 HG2 -0.14 -0.06 0.10 -0.04 2.63 2.49 2kqbA21 MET 380 HG3 -0.25 0.02 -0.14 -0.04 2.56 2.15 2kqbA21 MET 380 HE3 -0.10 -0.00 0.01 -0.04 2.10 1.96 2kqbA21 TYR 381 H 0.14 -0.03 -0.45 -0.55 8.29 7.41 2kqbA21 TYR 381 HA 0.04 0.16 0.43 -0.75 4.56 4.44 2kqbA21 TYR 381 HB2 0.03 -0.05 -0.02 -0.04 3.06 2.98 2kqbA21 TYR 381 HB3 0.06 -0.17 -0.42 -0.04 2.98 2.42 2kqbA21 TYR 381 HD2 -0.01 -0.04 -0.06 -0.04 7.15 7.01 2kqbA21 TYR 381 HE2 0.13 0.01 -0.01 -0.04 6.85 6.94 2kqbA21 GLY 382 H 0.18 0.16 -0.24 -0.55 8.43 7.99 2kqbA21 GLY 382 HA2 0.25 -0.01 0.36 -0.51 4.01 4.11 2kqbA21 GLY 382 HA3 0.17 0.11 0.51 -0.51 4.01 4.29 2kqbA21 ALA 383 H 0.15 0.37 0.25 -0.55 8.40 8.62 2kqbA21 ALA 383 HA 0.07 0.18 0.82 -0.75 4.34 4.66 2kqbA21 ALA 383 HB3 0.06 0.01 0.11 -0.04 1.41 1.56 2kqbA21 ASN 384 H 0.20 0.14 -0.37 -0.55 8.53 7.95 2kqbA21 ASN 384 HA 0.04 0.27 0.82 -0.75 4.76 5.14 2kqbA21 ASN 384 HB2 0.29 0.00 0.03 -0.04 2.88 3.17 2kqbA21 ASN 384 HB3 0.11 0.00 0.13 -0.04 2.79 2.99 2kqbA21 ASN 384 HD21 0.13 0.04 -0.02 -0.04 7.03 7.14 2kqbA21 ASN 384 HD22 0.08 0.01 -0.08 -0.04 7.74 7.71 2kqbA21 CYS 385 H 0.10 0.09 -0.29 -0.55 8.50 7.85 2kqbA21 CYS 385 HA -0.45 -0.10 0.33 -0.75 4.58 3.60 2kqbA21 CYS 385 HB2 0.21 -0.07 0.03 -0.04 2.97 3.10 2kqbA21 CYS 385 HB3 -0.05 0.11 -0.05 -0.04 2.97 2.94 2kqbA21 TYR 386 H -0.85 -0.08 0.20 -0.55 8.29 7.00 2kqbA21 TYR 386 HA -0.22 0.26 0.87 -0.75 4.56 4.72 2kqbA21 TYR 386 HB2 -0.20 0.01 0.05 -0.04 3.06 2.88 2kqbA21 TYR 386 HB3 -0.41 0.10 -0.01 -0.04 2.98 2.62 2kqbA21 TYR 386 HD2 -0.58 0.04 -0.17 -0.04 7.15 6.40 2kqbA21 TYR 386 HE2 0.11 0.00 -0.01 -0.04 6.85 6.91 2kqbA21 ARG 387 H -1.34 -0.10 0.14 -0.55 8.46 6.61 2kqbA21 ARG 387 HA -0.21 0.11 0.48 -0.75 4.34 3.97 2kqbA21 ARG 387 HB2 -0.42 0.00 0.03 -0.04 1.90 1.47 2kqbA21 ARG 387 HB3 -0.72 0.02 0.10 -0.04 1.80 1.15 2kqbA21 ARG 387 HG2 -0.88 -0.00 0.04 -0.04 1.67 0.78 2kqbA21 ARG 387 HG3 -0.94 0.00 -0.06 -0.04 1.67 0.63 2kqbA21 ARG 387 HD2 -0.86 0.06 0.05 -0.04 3.22 2.43 2kqbA21 ARG 387 HD3 -0.90 -0.14 0.11 -0.04 3.22 2.25 2kqbA21 LYS 388 H -0.20 0.16 0.06 -0.55 8.42 7.88 2kqbA21 LYS 388 HA -0.39 0.13 0.73 -0.75 4.32 4.02 2kqbA21 LYS 388 HB2 0.01 0.01 -0.01 -0.04 1.87 1.83 2kqbA21 LYS 388 HB3 -0.12 0.14 -0.26 -0.04 1.79 1.51 2kqbA21 LYS 388 HG2 -0.05 0.10 0.00 -0.04 1.46 1.47 2kqbA21 LYS 388 HG3 -0.07 -0.08 0.22 -0.04 1.46 1.50 2kqbA21 LYS 388 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2kqbA21 LYS 388 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2kqbA21 LYS 388 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 2kqbA21 LYS 388 HE3 -0.01 -0.04 0.10 -0.04 2.99 2.99 2kqbA21 ASN 389 H -0.23 0.13 0.07 -0.55 8.53 7.95 2kqbA21 ASN 389 HA 0.01 0.31 0.92 -0.75 4.76 5.24 2kqbA21 ASN 389 HB2 -0.04 -0.04 0.07 -0.04 2.88 2.84 2kqbA21 ASN 389 HB3 0.02 -0.18 0.08 -0.04 2.79 2.67 2kqbA21 ASN 389 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.95 2kqbA21 ASN 389 HD22 -0.02 0.06 0.00 -0.04 7.74 7.74 2kqbA21 PRO 390 HA 0.20 0.16 0.44 -0.51 4.44 4.73 2kqbA21 PRO 390 HB2 0.07 0.07 0.00 -0.04 2.28 2.38 2kqbA21 PRO 390 HB3 0.07 0.08 0.10 -0.04 2.02 2.23 2kqbA21 PRO 390 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 2kqbA21 PRO 390 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 2kqbA21 PRO 390 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2kqbA21 PRO 390 HD3 0.05 0.23 0.22 -0.04 3.65 4.11 2kqbA21 VAL 391 H 0.07 0.08 -0.10 -0.55 8.24 7.74 2kqbA21 VAL 391 HA 0.10 0.22 0.65 -0.75 4.13 4.35 2kqbA21 VAL 391 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 2kqbA21 VAL 391 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 2kqbA21 VAL 391 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 2kqbA21 HIS 392 H 0.10 0.01 -0.24 -0.55 8.41 7.74 2kqbA21 HIS 392 HA -0.01 0.08 0.37 -0.75 4.63 4.31 2kqbA21 HIS 392 HB2 -0.10 0.00 0.06 -0.04 3.26 3.18 2kqbA21 HIS 392 HB3 -0.19 -0.05 0.09 -0.04 3.20 3.01 2kqbA21 HIS 392 HD2 -0.49 0.08 -0.26 -0.04 6.97 6.26 2kqbA21 HIS 392 HE1 -0.43 -0.04 -0.02 -0.04 7.75 7.22 2kqbA21 PHE 393 H 0.21 0.21 -0.38 -0.55 8.34 7.83 2kqbA21 PHE 393 HA 0.29 0.14 0.30 -0.75 4.62 4.59 2kqbA21 PHE 393 HB2 0.09 0.07 -0.04 -0.04 3.15 3.23 2kqbA21 PHE 393 HB3 0.10 -0.02 -0.10 -0.04 3.06 3.01 2kqbA21 PHE 393 HD2 0.13 0.09 0.02 -0.04 7.28 7.47 2kqbA21 PHE 393 HE2 -0.14 -0.00 -0.09 -0.04 7.38 7.11 2kqbA21 PHE 393 HZ -0.12 0.03 -0.06 -0.04 7.32 7.12 2kqbA21 GLN 394 H 0.21 0.18 -0.74 -0.55 8.47 7.58 2kqbA21 GLN 394 HA 0.12 0.01 0.33 -0.75 4.36 4.07 2kqbA21 GLN 394 HB2 0.22 0.19 0.07 -0.04 2.15 2.59 2kqbA21 GLN 394 HB3 0.11 -0.09 -0.07 -0.04 2.02 1.93 2kqbA21 GLN 394 HG2 0.09 -0.01 -0.12 -0.04 2.40 2.32 2kqbA21 GLN 394 HG3 0.11 -0.03 -0.47 -0.04 2.39 1.96 2kqbA21 GLN 394 HE21 0.24 -0.19 -0.30 -0.04 6.97 6.69 2kqbA21 GLN 394 HE22 0.21 0.76 0.17 -0.04 7.69 8.79 2kqbA21 HIS 395 H 0.21 0.24 -0.11 -0.55 8.41 8.20 2kqbA21 HIS 395 HA -0.33 0.03 0.53 -0.75 4.63 4.11 2kqbA21 HIS 395 HB2 -0.03 0.01 0.16 -0.04 3.26 3.37 2kqbA21 HIS 395 HB3 -0.83 -0.04 0.02 -0.04 3.20 2.31 2kqbA21 HIS 395 HD2 -0.03 -0.01 -0.12 -0.04 6.97 6.77 2kqbA21 HIS 395 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2kqbA21 PHE 396 H 0.01 0.50 -0.08 -0.55 8.34 8.22 2kqbA21 PHE 396 HA -0.12 0.25 0.82 -0.75 4.62 4.82 2kqbA21 PHE 396 HB2 -0.44 -0.06 -0.00 -0.04 3.15 2.61 2kqbA21 PHE 396 HB3 -0.23 -0.02 -0.10 -0.04 3.06 2.67 2kqbA21 PHE 396 HD2 -0.30 0.10 -0.03 -0.04 7.28 7.00 2kqbA21 PHE 396 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2kqbA21 PHE 396 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 2kqbA21 SER 397 H -0.03 0.99 -0.04 -0.55 8.46 8.83 2kqbA21 SER 397 HA 0.11 0.16 0.48 -0.75 4.49 4.49 2kqbA21 SER 397 HB2 0.02 -0.12 -0.56 -0.04 3.95 3.25 2kqbA21 SER 397 HB3 0.16 -0.15 -0.51 -0.04 3.93 3.39 2kqbA21 HIS 398 H 0.29 0.17 0.11 -0.55 8.41 8.43 2kqbA21 HIS 398 HA 0.27 0.10 0.81 -0.75 4.63 5.06 2kqbA21 HIS 398 HB2 0.22 -0.04 -0.05 -0.04 3.26 3.35 2kqbA21 HIS 398 HB3 0.13 0.12 0.05 -0.04 3.20 3.45 2kqbA21 HIS 398 HD2 0.12 -0.08 0.01 -0.04 6.97 6.97 2kqbA21 HIS 398 HE1 -0.11 0.03 -0.18 -0.04 7.75 7.45 2kqbA21 PRO 399 HA -1.35 0.01 0.46 -0.51 4.44 3.06 2kqbA21 PRO 399 HB2 -0.29 0.06 0.04 -0.04 2.28 2.05 2kqbA21 PRO 399 HB3 -0.78 -0.01 0.09 -0.04 2.02 1.29 2kqbA21 PRO 399 HG2 -0.06 0.03 0.16 -0.04 2.03 2.13 2kqbA21 PRO 399 HG3 -0.06 0.04 0.10 -0.04 2.03 2.07 2kqbA21 PRO 399 HD2 0.18 0.06 0.32 -0.04 3.68 4.21 2kqbA21 PRO 399 HD3 0.11 0.11 0.25 -0.04 3.65 4.07 2kqbA21 GLY 400 H -0.20 0.14 0.21 -0.55 8.43 8.04 2kqbA21 GLY 400 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 2kqbA21 GLY 400 HA3 -0.04 0.20 0.77 -0.51 4.01 4.43 2kqbA21 ASP 401 H 0.02 0.27 0.06 -0.55 8.40 8.21 2kqbA21 ASP 401 HA 0.03 0.18 0.94 -0.75 4.63 5.03 2kqbA21 ASP 401 HB2 0.16 0.21 0.14 -0.04 2.71 3.18 2kqbA21 ASP 401 HB3 0.11 -0.17 0.12 -0.04 2.70 2.72 2kqbA21 SER 402 H 0.04 0.15 0.14 -0.55 8.46 8.25 2kqbA21 SER 402 HA 0.06 0.11 0.39 -0.75 4.49 4.29 2kqbA21 SER 402 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 2kqbA21 SER 402 HB3 0.03 0.04 0.10 -0.04 3.93 4.05 2kqbA21 ASP 403 H 0.08 -0.05 -0.22 -0.55 8.40 7.66 2kqbA21 ASP 403 HA 0.05 0.09 0.38 -0.75 4.63 4.39 2kqbA21 ASP 403 HB2 0.11 -0.05 0.07 -0.04 2.71 2.79 2kqbA21 ASP 403 HB3 0.05 -0.05 0.15 -0.04 2.70 2.81 2kqbA21 TYR 404 H 0.21 0.29 -0.52 -0.55 8.29 7.73 2kqbA21 TYR 404 HA 0.03 -0.17 0.17 -0.75 4.56 3.83 2kqbA21 TYR 404 HB2 0.05 0.11 0.14 -0.04 3.06 3.33 2kqbA21 TYR 404 HB3 0.03 0.05 0.09 -0.04 2.98 3.11 2kqbA21 TYR 404 HD2 0.04 0.01 -0.26 -0.04 7.15 6.90 2kqbA21 TYR 404 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 2kqbA21 GLY 405 H -0.18 0.01 0.02 -0.55 8.43 7.73 2kqbA21 GLY 405 HA2 -0.21 0.02 0.49 -0.51 4.01 3.80 2kqbA21 GLY 405 HA3 -0.10 0.17 0.36 -0.51 4.01 3.93 2kqbA21 GLY 406 H -0.39 0.07 0.02 -0.55 8.43 7.59 2kqbA21 GLY 406 HA2 -0.10 0.24 0.77 -0.51 4.01 4.42 2kqbA21 GLY 406 HA3 -0.12 0.01 0.37 -0.51 4.01 3.76 2kqbA21 VAL 407 H -0.25 0.08 0.04 -0.55 8.24 7.56 2kqbA21 VAL 407 HA -0.05 0.25 0.84 -0.75 4.13 4.41 2kqbA21 VAL 407 HB -0.02 0.05 -0.03 -0.04 2.12 2.08 2kqbA21 VAL 407 HG13 0.02 0.00 0.06 -0.04 0.97 1.02 2kqbA21 VAL 407 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 2kqbA21 GLN 408 H -0.08 0.29 -0.39 -0.55 8.47 7.74 2kqbA21 GLN 408 HA -0.01 0.20 0.81 -0.75 4.36 4.61 2kqbA21 GLN 408 HB2 -0.10 -0.01 0.02 -0.04 2.15 2.02 2kqbA21 GLN 408 HB3 -0.02 0.04 0.03 -0.04 2.02 2.02 2kqbA21 GLN 408 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 2kqbA21 GLN 408 HG3 -0.10 0.08 -0.60 -0.04 2.39 1.73 2kqbA21 GLN 408 HE21 -0.10 0.39 -0.15 -0.04 6.97 7.07 2kqbA21 GLN 408 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2kqbA21 ILE 409 H -0.00 0.23 -0.10 -0.55 8.25 7.83 2kqbA21 ILE 409 HA -0.01 0.15 0.66 -0.75 4.18 4.23 2kqbA21 ILE 409 HB -0.00 0.04 0.17 -0.04 1.89 2.06 2kqbA21 ILE 409 HG12 -0.01 0.04 -0.06 -0.04 1.49 1.42 2kqbA21 ILE 409 HG13 -0.01 -0.09 -0.20 -0.04 1.21 0.86 2kqbA21 ILE 409 HG23 -0.00 -0.02 0.06 -0.04 0.93 0.92 2kqbA21 ILE 409 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 2kqbA21 VAL 410 H -0.00 0.41 -0.43 -0.55 8.24 7.67 2kqbA21 VAL 410 HA 0.01 0.18 0.81 -0.75 4.13 4.38 2kqbA21 VAL 410 HB 0.01 0.05 0.05 -0.04 2.12 2.20 2kqbA21 VAL 410 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2kqbA21 VAL 410 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.64 2kqbA21 GLY 411 H -0.00 0.13 -0.19 -0.55 8.43 7.82 2kqbA21 GLY 411 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 2kqbA21 GLY 411 HA3 0.00 0.23 0.64 -0.51 4.01 4.37 2kqbA21 GLN 412 H -0.01 0.03 -0.01 -0.55 8.47 7.93 2kqbA21 GLN 412 HA -0.01 0.13 0.31 -0.75 4.36 4.03 2kqbA21 GLN 412 HB2 -0.01 -0.12 0.13 -0.04 2.15 2.11 2kqbA21 GLN 412 HB3 -0.01 0.09 0.01 -0.04 2.02 2.06 2kqbA21 GLN 412 HG2 -0.02 0.09 0.03 -0.04 2.40 2.46 2kqbA21 GLN 412 HG3 -0.01 -0.12 0.05 -0.04 2.39 2.27 2kqbA21 GLN 412 HE21 -0.01 -0.13 0.04 -0.04 6.97 6.84 2kqbA21 GLN 412 HE22 -0.01 0.06 0.02 -0.04 7.69 7.72 2kqbA21 ASP 413 H -0.01 0.03 -0.14 -0.55 8.40 7.74 2kqbA21 ASP 413 HA -0.01 0.26 0.72 -0.75 4.63 4.85 2kqbA21 ASP 413 HB2 -0.01 -0.02 -0.21 -0.04 2.71 2.43 2kqbA21 ASP 413 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2kqbA21 GLU 414 H -0.00 0.19 -0.33 -0.55 8.60 7.90 2kqbA21 GLU 414 HA -0.00 0.24 0.80 -0.75 4.29 4.58 2kqbA21 GLU 414 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 2kqbA21 GLU 414 HB3 -0.00 0.04 0.16 -0.04 1.99 2.15 2kqbA21 GLU 414 HG2 -0.00 -0.22 -0.34 -0.04 2.34 1.74 2kqbA21 GLU 414 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.27 2kqbA21 THR 415 H -0.00 0.23 -0.40 -0.55 8.28 7.56 2kqbA21 THR 415 HA 0.00 0.17 0.84 -0.75 4.39 4.65 2kqbA21 THR 415 HB -0.00 0.01 0.20 -0.04 4.32 4.49 2kqbA21 THR 415 HG23 0.00 0.03 -0.03 -0.04 1.22 1.19 2kqbA21 ASP 416 H -0.00 0.24 -0.31 -0.55 8.40 7.78 2kqbA21 ASP 416 HA -0.00 0.23 0.81 -0.75 4.63 4.91 2kqbA21 ASP 416 HB2 -0.00 0.00 0.02 -0.04 2.71 2.69 2kqbA21 ASP 416 HB3 -0.00 0.03 0.15 -0.04 2.70 2.83 2kqbA21 ASP 417 H 0.00 0.12 -0.29 -0.55 8.40 7.68 2kqbA21 ASP 417 HA 0.00 0.25 0.68 -0.75 4.63 4.80 2kqbA21 ASP 417 HB2 0.00 0.00 0.01 -0.04 2.71 2.68 2kqbA21 ASP 417 HB3 0.00 0.03 0.03 -0.04 2.70 2.72