============================================================================= 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 -1.536 -4.415 7.703 -99.200 -91.000 TYR 24 0.840 1.621 -8.325 8.516 -99.200 -91.000 HIS 30 0.900 -1.811 -5.310 -0.045 -99.200 -91.000 PHE 31 1.000 3.655 -3.395 -2.968 -99.200 -91.000 HIS 33 0.900 -6.479 -5.626 -5.461 -99.200 -91.000 PHE 34 1.000 -6.289 -2.733 -0.109 -99.200 -91.000 HIS 36 0.900 1.076 -0.344 0.237 -99.200 -91.000 TYR 42 0.840 0.452 7.433 2.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqbA12 GLY 363 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 2kqbA12 GLY 363 HA3 0.00 -0.02 0.11 -0.51 4.01 3.60 2kqbA12 PRO 364 HA 0.01 0.05 0.43 -0.51 4.44 4.42 2kqbA12 PRO 364 HB2 0.00 -0.00 0.13 -0.04 2.28 2.37 2kqbA12 PRO 364 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2kqbA12 PRO 364 HG2 0.00 0.03 0.15 -0.04 2.03 2.16 2kqbA12 PRO 364 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2kqbA12 PRO 364 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 2kqbA12 PRO 364 HD3 0.00 0.09 0.13 -0.04 3.65 3.83 2kqbA12 LEU 365 H 0.01 0.32 0.15 -0.55 8.37 8.30 2kqbA12 LEU 365 HA 0.00 0.14 0.83 -0.75 4.35 4.57 2kqbA12 LEU 365 HB2 0.01 0.07 -0.27 -0.04 1.64 1.40 2kqbA12 LEU 365 HB3 0.01 -0.02 0.16 -0.04 1.64 1.74 2kqbA12 LEU 365 HG 0.00 0.04 0.02 -0.04 1.64 1.66 2kqbA12 LEU 365 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 2kqbA12 LEU 365 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2kqbA12 GLY 366 H 0.00 0.17 0.03 -0.55 8.43 8.09 2kqbA12 GLY 366 HA2 0.01 0.21 0.87 -0.51 4.01 4.60 2kqbA12 GLY 366 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 2kqbA12 SER 367 H 0.02 0.21 -0.02 -0.55 8.46 8.12 2kqbA12 SER 367 HA -0.01 0.13 0.74 -0.75 4.49 4.60 2kqbA12 SER 367 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 2kqbA12 SER 367 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 2kqbA12 GLY 368 H -0.02 0.11 -0.09 -0.55 8.43 7.88 2kqbA12 GLY 368 HA2 -0.09 -0.02 0.33 -0.51 4.01 3.72 2kqbA12 GLY 368 HA3 -0.08 0.23 0.88 -0.51 4.01 4.53 2kqbA12 SER 369 H -0.04 0.16 0.02 -0.55 8.46 8.06 2kqbA12 SER 369 HA 0.04 0.19 0.79 -0.75 4.49 4.75 2kqbA12 SER 369 HB2 0.01 -0.05 -0.27 -0.04 3.95 3.59 2kqbA12 SER 369 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2kqbA12 GLU 370 H 0.05 0.23 0.04 -0.55 8.60 8.37 2kqbA12 GLU 370 HA -0.01 0.11 0.73 -0.75 4.29 4.37 2kqbA12 GLU 370 HB2 -0.06 -0.02 -0.16 -0.04 2.09 1.81 2kqbA12 GLU 370 HB3 -0.03 0.12 0.09 -0.04 1.99 2.13 2kqbA12 GLU 370 HG2 -0.05 -0.08 0.03 -0.04 2.34 2.20 2kqbA12 GLU 370 HG3 -0.04 0.18 -0.02 -0.04 2.34 2.42 2kqbA12 GLY 371 H 0.01 0.04 0.15 -0.55 8.43 8.08 2kqbA12 GLY 371 HA2 0.05 0.05 0.33 -0.51 4.01 3.92 2kqbA12 GLY 371 HA3 0.07 0.16 0.72 -0.51 4.01 4.45 2kqbA12 ASN 372 H 0.01 -0.12 0.04 -0.55 8.53 7.92 2kqbA12 ASN 372 HA 0.02 0.25 0.84 -0.75 4.76 5.11 2kqbA12 ASN 372 HB2 0.01 -0.12 0.00 -0.04 2.88 2.73 2kqbA12 ASN 372 HB3 0.01 0.05 -0.03 -0.04 2.79 2.77 2kqbA12 ASN 372 HD21 0.02 -0.11 -0.48 -0.04 7.03 6.41 2kqbA12 ASN 372 HD22 0.02 0.06 -0.27 -0.04 7.74 7.50 2kqbA12 LYS 373 H 0.00 0.07 0.06 -0.55 8.42 8.01 2kqbA12 LYS 373 HA 0.01 0.22 0.75 -0.75 4.32 4.55 2kqbA12 LYS 373 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 2kqbA12 LYS 373 HB3 0.00 0.02 0.22 -0.04 1.79 1.99 2kqbA12 LYS 373 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2kqbA12 LYS 373 HG3 0.01 0.07 0.10 -0.04 1.46 1.60 2kqbA12 LYS 373 HD2 0.00 0.06 -0.09 -0.04 1.69 1.62 2kqbA12 LYS 373 HD3 0.01 -0.18 -0.54 -0.04 1.68 0.92 2kqbA12 LYS 373 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2kqbA12 LYS 373 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2kqbA12 VAL 374 H 0.00 0.13 0.03 -0.55 8.24 7.85 2kqbA12 VAL 374 HA -0.01 0.24 0.80 -0.75 4.13 4.40 2kqbA12 VAL 374 HB -0.01 0.05 -0.18 -0.04 2.12 1.94 2kqbA12 VAL 374 HG13 -0.02 -0.05 -0.06 -0.04 0.97 0.80 2kqbA12 VAL 374 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.88 2kqbA12 LYS 375 H -0.02 0.16 0.07 -0.55 8.42 8.08 2kqbA12 LYS 375 HA -0.00 0.12 0.61 -0.75 4.32 4.29 2kqbA12 LYS 375 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 2kqbA12 LYS 375 HB3 -0.03 -0.03 0.21 -0.04 1.79 1.90 2kqbA12 LYS 375 HG2 -0.03 0.23 -0.06 -0.04 1.46 1.56 2kqbA12 LYS 375 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 2kqbA12 LYS 375 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.56 2kqbA12 LYS 375 HD3 -0.05 0.07 0.02 -0.04 1.68 1.68 2kqbA12 LYS 375 HE2 -0.03 0.02 0.02 -0.04 2.99 2.97 2kqbA12 LYS 375 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2kqbA12 ARG 376 H -0.00 0.22 0.11 -0.55 8.46 8.24 2kqbA12 ARG 376 HA -0.07 0.02 0.33 -0.75 4.34 3.87 2kqbA12 ARG 376 HB2 0.01 -0.06 0.00 -0.04 1.90 1.81 2kqbA12 ARG 376 HB3 -0.03 0.01 -0.31 -0.04 1.80 1.43 2kqbA12 ARG 376 HG2 -0.03 -0.25 -0.03 -0.04 1.67 1.32 2kqbA12 ARG 376 HG3 -0.01 0.22 -0.18 -0.04 1.67 1.65 2kqbA12 ARG 376 HD2 -0.17 0.16 0.03 -0.04 3.22 3.21 2kqbA12 ARG 376 HD3 -0.18 -0.01 -0.05 -0.04 3.22 2.94 2kqbA12 THR 377 H -0.12 0.17 0.18 -0.55 8.28 7.97 2kqbA12 THR 377 HA -0.07 0.06 0.53 -0.75 4.39 4.16 2kqbA12 THR 377 HB -0.08 0.01 0.18 -0.04 4.32 4.38 2kqbA12 THR 377 HG23 -0.06 0.08 0.07 -0.04 1.22 1.27 2kqbA12 SER 378 H -0.09 0.08 0.19 -0.55 8.46 8.09 2kqbA12 SER 378 HA -0.01 0.02 0.30 -0.75 4.49 4.04 2kqbA12 SER 378 HB2 -0.40 -0.24 0.14 -0.04 3.95 3.41 2kqbA12 SER 378 HB3 -0.14 0.02 0.10 -0.04 3.93 3.87 2kqbA12 CYS 379 H -0.02 0.25 0.26 -0.55 8.50 8.45 2kqbA12 CYS 379 HA 0.01 0.16 0.57 -0.75 4.58 4.57 2kqbA12 CYS 379 HB2 -0.52 0.30 0.05 -0.04 2.97 2.76 2kqbA12 CYS 379 HB3 0.08 -0.16 0.16 -0.04 2.97 3.00 2kqbA12 MET 380 H -0.30 0.20 0.13 -0.55 8.47 7.96 2kqbA12 MET 380 HA -0.14 0.06 0.28 -0.75 4.52 3.97 2kqbA12 MET 380 HB2 -0.36 0.04 0.03 -0.04 2.15 1.82 2kqbA12 MET 380 HB3 -0.30 0.05 0.11 -0.04 2.03 1.86 2kqbA12 MET 380 HG2 -0.55 -0.03 0.08 -0.04 2.63 2.09 2kqbA12 MET 380 HG3 -1.40 0.01 -0.14 -0.04 2.56 0.98 2kqbA12 MET 380 HE3 -0.15 -0.00 -0.01 -0.04 2.10 1.89 2kqbA12 TYR 381 H -0.10 0.01 -0.41 -0.55 8.29 7.24 2kqbA12 TYR 381 HA 0.02 0.18 0.48 -0.75 4.56 4.48 2kqbA12 TYR 381 HB2 0.01 0.01 -0.06 -0.04 3.06 2.98 2kqbA12 TYR 381 HB3 0.01 -0.10 -0.48 -0.04 2.98 2.38 2kqbA12 TYR 381 HD2 -0.05 0.04 -0.04 -0.04 7.15 7.05 2kqbA12 TYR 381 HE2 -0.10 0.04 -0.03 -0.04 6.85 6.72 2kqbA12 GLY 382 H 0.16 0.14 -0.23 -0.55 8.43 7.95 2kqbA12 GLY 382 HA2 0.24 -0.03 0.39 -0.51 4.01 4.10 2kqbA12 GLY 382 HA3 0.16 0.09 0.48 -0.51 4.01 4.23 2kqbA12 ALA 383 H 0.12 0.33 0.29 -0.55 8.40 8.59 2kqbA12 ALA 383 HA 0.05 0.19 0.78 -0.75 4.34 4.61 2kqbA12 ALA 383 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2kqbA12 ASN 384 H 0.15 0.26 -0.31 -0.55 8.53 8.08 2kqbA12 ASN 384 HA 0.04 0.28 0.80 -0.75 4.76 5.12 2kqbA12 ASN 384 HB2 0.15 0.03 0.07 -0.04 2.88 3.09 2kqbA12 ASN 384 HB3 0.08 -0.01 0.16 -0.04 2.79 2.98 2kqbA12 ASN 384 HD21 0.10 0.05 0.01 -0.04 7.03 7.14 2kqbA12 ASN 384 HD22 0.06 0.03 -0.08 -0.04 7.74 7.71 2kqbA12 CYS 385 H 0.09 0.15 -0.40 -0.55 8.50 7.79 2kqbA12 CYS 385 HA -0.67 -0.06 0.35 -0.75 4.58 3.45 2kqbA12 CYS 385 HB2 0.27 -0.13 0.02 -0.04 2.97 3.09 2kqbA12 CYS 385 HB3 -0.02 0.11 0.10 -0.04 2.97 3.11 2kqbA12 TYR 386 H -0.54 0.34 0.40 -0.55 8.29 7.94 2kqbA12 TYR 386 HA -0.15 0.06 0.30 -0.75 4.56 4.01 2kqbA12 TYR 386 HB2 -0.15 -0.01 0.07 -0.04 3.06 2.93 2kqbA12 TYR 386 HB3 -0.19 0.06 0.14 -0.04 2.98 2.95 2kqbA12 TYR 386 HD2 -0.28 0.07 -0.14 -0.04 7.15 6.75 2kqbA12 TYR 386 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.63 2kqbA12 ARG 387 H -1.24 -0.07 -0.31 -0.55 8.46 6.29 2kqbA12 ARG 387 HA -0.17 0.14 0.61 -0.75 4.34 4.16 2kqbA12 ARG 387 HB2 -0.31 -0.01 0.02 -0.04 1.90 1.56 2kqbA12 ARG 387 HB3 -0.59 -0.00 0.02 -0.04 1.80 1.18 2kqbA12 ARG 387 HG2 -0.85 -0.07 -0.01 -0.04 1.67 0.69 2kqbA12 ARG 387 HG3 -0.64 0.03 -0.22 -0.04 1.67 0.80 2kqbA12 ARG 387 HD2 -0.30 -0.03 -0.06 -0.04 3.22 2.79 2kqbA12 ARG 387 HD3 -0.41 -0.01 -0.10 -0.04 3.22 2.66 2kqbA12 LYS 388 H -0.19 0.17 0.09 -0.55 8.42 7.94 2kqbA12 LYS 388 HA -0.46 0.06 0.61 -0.75 4.32 3.77 2kqbA12 LYS 388 HB2 0.06 -0.00 -0.02 -0.04 1.87 1.87 2kqbA12 LYS 388 HB3 -0.12 0.20 -0.34 -0.04 1.79 1.49 2kqbA12 LYS 388 HG2 -0.06 -0.09 0.15 -0.04 1.46 1.42 2kqbA12 LYS 388 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 2kqbA12 LYS 388 HD2 -0.02 0.13 -0.15 -0.04 1.69 1.60 2kqbA12 LYS 388 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2kqbA12 LYS 388 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2kqbA12 LYS 388 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.93 2kqbA12 ASN 389 H -0.25 0.13 0.14 -0.55 8.53 8.00 2kqbA12 ASN 389 HA 0.01 0.31 0.93 -0.75 4.76 5.25 2kqbA12 ASN 389 HB2 -0.04 -0.03 0.08 -0.04 2.88 2.84 2kqbA12 ASN 389 HB3 0.02 -0.21 0.10 -0.04 2.79 2.67 2kqbA12 ASN 389 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 2kqbA12 ASN 389 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 2kqbA12 PRO 390 HA 0.17 0.16 0.47 -0.51 4.44 4.74 2kqbA12 PRO 390 HB2 0.06 0.08 0.02 -0.04 2.28 2.40 2kqbA12 PRO 390 HB3 0.06 0.07 0.12 -0.04 2.02 2.23 2kqbA12 PRO 390 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 2kqbA12 PRO 390 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 2kqbA12 PRO 390 HD2 0.03 0.06 0.28 -0.04 3.68 4.00 2kqbA12 PRO 390 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 2kqbA12 VAL 391 H 0.04 0.08 -0.04 -0.55 8.24 7.77 2kqbA12 VAL 391 HA 0.03 0.24 0.70 -0.75 4.13 4.34 2kqbA12 VAL 391 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 2kqbA12 VAL 391 HG13 -0.13 0.01 0.01 -0.04 0.97 0.83 2kqbA12 VAL 391 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 2kqbA12 HIS 392 H 0.06 -0.01 -0.18 -0.55 8.41 7.73 2kqbA12 HIS 392 HA -0.10 0.08 0.38 -0.75 4.63 4.23 2kqbA12 HIS 392 HB2 -0.08 0.03 0.07 -0.04 3.26 3.24 2kqbA12 HIS 392 HB3 -0.17 -0.11 0.13 -0.04 3.20 3.01 2kqbA12 HIS 392 HD2 -0.47 0.07 -0.22 -0.04 6.97 6.30 2kqbA12 HIS 392 HE1 -0.38 -0.05 -0.03 -0.04 7.75 7.24 2kqbA12 PHE 393 H 0.19 0.22 -0.33 -0.55 8.34 7.87 2kqbA12 PHE 393 HA 0.29 0.11 0.34 -0.75 4.62 4.61 2kqbA12 PHE 393 HB2 0.08 0.07 0.02 -0.04 3.15 3.29 2kqbA12 PHE 393 HB3 0.10 0.02 -0.03 -0.04 3.06 3.11 2kqbA12 PHE 393 HD2 0.12 0.11 0.06 -0.04 7.28 7.53 2kqbA12 PHE 393 HE2 -0.16 -0.01 -0.05 -0.04 7.38 7.12 2kqbA12 PHE 393 HZ -0.12 0.03 -0.03 -0.04 7.32 7.16 2kqbA12 GLN 394 H 0.15 0.16 -0.65 -0.55 8.47 7.58 2kqbA12 GLN 394 HA 0.12 0.01 0.38 -0.75 4.36 4.12 2kqbA12 GLN 394 HB2 0.15 0.15 0.13 -0.04 2.15 2.54 2kqbA12 GLN 394 HB3 0.15 -0.14 -0.11 -0.04 2.02 1.88 2kqbA12 GLN 394 HG2 0.09 0.09 0.16 -0.04 2.40 2.70 2kqbA12 GLN 394 HG3 0.11 -0.05 0.07 -0.04 2.39 2.48 2kqbA12 GLN 394 HE21 0.22 -0.18 -0.13 -0.04 6.97 6.84 2kqbA12 GLN 394 HE22 0.18 0.73 0.23 -0.04 7.69 8.78 2kqbA12 HIS 395 H 0.08 0.27 -0.10 -0.55 8.41 8.11 2kqbA12 HIS 395 HA -0.32 -0.01 0.46 -0.75 4.63 4.02 2kqbA12 HIS 395 HB2 -0.07 0.02 0.14 -0.04 3.26 3.31 2kqbA12 HIS 395 HB3 -0.80 -0.04 0.02 -0.04 3.20 2.33 2kqbA12 HIS 395 HD2 -0.04 -0.12 -0.29 -0.04 6.97 6.47 2kqbA12 HIS 395 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2kqbA12 PHE 396 H 0.00 0.54 -0.07 -0.55 8.34 8.25 2kqbA12 PHE 396 HA -0.12 0.23 0.83 -0.75 4.62 4.80 2kqbA12 PHE 396 HB2 -0.48 -0.04 -0.00 -0.04 3.15 2.59 2kqbA12 PHE 396 HB3 -0.25 -0.03 -0.09 -0.04 3.06 2.65 2kqbA12 PHE 396 HD2 -0.33 0.11 -0.02 -0.04 7.28 7.00 2kqbA12 PHE 396 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 2kqbA12 PHE 396 HZ 0.03 0.04 -0.03 -0.04 7.32 7.31 2kqbA12 SER 397 H -0.03 0.90 -0.05 -0.55 8.46 8.72 2kqbA12 SER 397 HA 0.12 0.21 0.56 -0.75 4.49 4.63 2kqbA12 SER 397 HB2 0.02 -0.02 -0.45 -0.04 3.95 3.46 2kqbA12 SER 397 HB3 0.16 -0.12 -0.26 -0.04 3.93 3.66 2kqbA12 HIS 398 H 0.28 0.19 0.13 -0.55 8.41 8.47 2kqbA12 HIS 398 HA 0.25 0.07 0.84 -0.75 4.63 5.04 2kqbA12 HIS 398 HB2 0.21 -0.02 -0.04 -0.04 3.26 3.38 2kqbA12 HIS 398 HB3 0.12 0.13 0.08 -0.04 3.20 3.48 2kqbA12 HIS 398 HD2 0.13 -0.07 0.03 -0.04 6.97 7.02 2kqbA12 HIS 398 HE1 -0.10 0.04 -0.16 -0.04 7.75 7.49 2kqbA12 PRO 399 HA -1.16 0.00 0.45 -0.51 4.44 3.22 2kqbA12 PRO 399 HB2 -0.28 0.07 0.02 -0.04 2.28 2.05 2kqbA12 PRO 399 HB3 -0.81 -0.03 0.09 -0.04 2.02 1.23 2kqbA12 PRO 399 HG2 -0.07 0.06 0.15 -0.04 2.03 2.12 2kqbA12 PRO 399 HG3 -0.10 -0.01 -0.06 -0.04 2.03 1.83 2kqbA12 PRO 399 HD2 0.16 0.15 0.34 -0.04 3.68 4.30 2kqbA12 PRO 399 HD3 -0.01 -0.03 0.21 -0.04 3.65 3.77 2kqbA12 GLY 400 H -0.16 0.14 0.21 -0.55 8.43 8.07 2kqbA12 GLY 400 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.79 2kqbA12 GLY 400 HA3 -0.03 0.20 0.76 -0.51 4.01 4.43 2kqbA12 ASP 401 H 0.04 0.19 0.06 -0.55 8.40 8.14 2kqbA12 ASP 401 HA 0.04 0.22 0.90 -0.75 4.63 5.05 2kqbA12 ASP 401 HB2 0.16 0.24 0.13 -0.04 2.71 3.20 2kqbA12 ASP 401 HB3 0.12 -0.17 0.03 -0.04 2.70 2.64 2kqbA12 SER 402 H 0.05 0.19 0.15 -0.55 8.46 8.30 2kqbA12 SER 402 HA 0.06 0.10 0.40 -0.75 4.49 4.29 2kqbA12 SER 402 HB2 0.03 0.05 -0.05 -0.04 3.95 3.94 2kqbA12 SER 402 HB3 0.03 0.03 0.10 -0.04 3.93 4.04 2kqbA12 ASP 403 H 0.08 0.00 -0.26 -0.55 8.40 7.67 2kqbA12 ASP 403 HA 0.04 0.16 0.46 -0.75 4.63 4.54 2kqbA12 ASP 403 HB2 0.08 -0.03 0.00 -0.04 2.71 2.72 2kqbA12 ASP 403 HB3 0.04 -0.13 0.18 -0.04 2.70 2.75 2kqbA12 TYR 404 H 0.20 0.26 -0.46 -0.55 8.29 7.74 2kqbA12 TYR 404 HA 0.03 -0.16 0.16 -0.75 4.56 3.84 2kqbA12 TYR 404 HB2 0.05 0.08 0.09 -0.04 3.06 3.24 2kqbA12 TYR 404 HB3 0.03 0.09 0.03 -0.04 2.98 3.09 2kqbA12 TYR 404 HD2 0.03 0.06 -0.26 -0.04 7.15 6.94 2kqbA12 TYR 404 HE2 0.03 0.06 -0.02 -0.04 6.85 6.89 2kqbA12 GLY 405 H -0.17 0.02 0.08 -0.55 8.43 7.82 2kqbA12 GLY 405 HA2 -0.13 0.17 0.39 -0.51 4.01 3.93 2kqbA12 GLY 405 HA3 -0.19 -0.18 0.36 -0.51 4.01 3.50 2kqbA12 GLY 406 H -0.94 -0.16 -0.13 -0.55 8.43 6.65 2kqbA12 GLY 406 HA2 -0.47 -0.01 0.17 -0.51 4.01 3.19 2kqbA12 GLY 406 HA3 -0.21 0.30 0.88 -0.51 4.01 4.47 2kqbA12 VAL 407 H -0.50 -0.03 0.06 -0.55 8.24 7.22 2kqbA12 VAL 407 HA 0.01 -0.03 0.31 -0.75 4.13 3.66 2kqbA12 VAL 407 HB 0.00 0.21 -0.19 -0.04 2.12 2.10 2kqbA12 VAL 407 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.94 2kqbA12 VAL 407 HG23 0.18 -0.02 -0.05 -0.04 0.95 1.02 2kqbA12 GLN 408 H -0.05 0.08 -0.14 -0.55 8.47 7.81 2kqbA12 GLN 408 HA -0.03 0.20 0.70 -0.75 4.36 4.47 2kqbA12 GLN 408 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.08 2kqbA12 GLN 408 HB3 -0.06 0.21 -0.33 -0.04 2.02 1.80 2kqbA12 GLN 408 HG2 -0.07 -0.10 0.03 -0.04 2.40 2.22 2kqbA12 GLN 408 HG3 -0.04 0.00 0.09 -0.04 2.39 2.40 2kqbA12 GLN 408 HE21 -0.16 -0.07 -0.74 -0.04 6.97 5.96 2kqbA12 GLN 408 HE22 -0.14 0.20 -0.41 -0.04 7.69 7.30 2kqbA12 ILE 409 H -0.02 0.24 -0.10 -0.55 8.25 7.83 2kqbA12 ILE 409 HA -0.02 0.15 0.79 -0.75 4.18 4.34 2kqbA12 ILE 409 HB -0.02 0.03 0.16 -0.04 1.89 2.02 2kqbA12 ILE 409 HG12 -0.05 -0.00 -0.11 -0.04 1.49 1.29 2kqbA12 ILE 409 HG13 -0.02 -0.21 -0.39 -0.04 1.21 0.55 2kqbA12 ILE 409 HG23 -0.05 0.01 0.03 -0.04 0.93 0.88 2kqbA12 ILE 409 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.81 2kqbA12 VAL 410 H -0.01 0.25 -0.24 -0.55 8.24 7.68 2kqbA12 VAL 410 HA -0.01 0.24 0.86 -0.75 4.13 4.47 2kqbA12 VAL 410 HB -0.01 0.00 0.13 -0.04 2.12 2.20 2kqbA12 VAL 410 HG13 -0.01 0.02 0.02 -0.04 0.97 0.95 2kqbA12 VAL 410 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 2kqbA12 GLY 411 H -0.01 0.27 -0.21 -0.55 8.43 7.94 2kqbA12 GLY 411 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 2kqbA12 GLY 411 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 2kqbA12 GLN 412 H 0.00 0.14 -0.40 -0.55 8.47 7.66 2kqbA12 GLN 412 HA 0.05 0.08 0.25 -0.75 4.36 3.99 2kqbA12 GLN 412 HB2 -0.01 0.22 -0.20 -0.04 2.15 2.13 2kqbA12 GLN 412 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2kqbA12 GLN 412 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.36 2kqbA12 GLN 412 HG3 -0.02 -0.20 -0.24 -0.04 2.39 1.88 2kqbA12 GLN 412 HE21 -0.03 -0.11 -0.26 -0.04 6.97 6.52 2kqbA12 GLN 412 HE22 -0.06 0.05 -0.08 -0.04 7.69 7.56 2kqbA12 ASP 413 H 0.01 0.05 -0.31 -0.55 8.40 7.61 2kqbA12 ASP 413 HA 0.00 -0.00 0.24 -0.75 4.63 4.12 2kqbA12 ASP 413 HB2 0.02 -0.07 -0.32 -0.04 2.71 2.30 2kqbA12 ASP 413 HB3 0.04 0.13 0.13 -0.04 2.70 2.97 2kqbA12 GLU 414 H 0.01 0.25 -0.46 -0.55 8.60 7.86 2kqbA12 GLU 414 HA 0.02 0.15 0.84 -0.75 4.29 4.55 2kqbA12 GLU 414 HB2 0.02 0.16 -0.09 -0.04 2.09 2.14 2kqbA12 GLU 414 HB3 0.00 -0.02 0.16 -0.04 1.99 2.09 2kqbA12 GLU 414 HG2 0.02 0.01 0.10 -0.04 2.34 2.44 2kqbA12 GLU 414 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2kqbA12 THR 415 H 0.00 0.13 -0.33 -0.55 8.28 7.54 2kqbA12 THR 415 HA 0.00 0.24 0.85 -0.75 4.39 4.74 2kqbA12 THR 415 HB -0.00 0.06 0.15 -0.04 4.32 4.48 2kqbA12 THR 415 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 2kqbA12 ASP 416 H 0.00 0.21 -0.22 -0.55 8.40 7.85 2kqbA12 ASP 416 HA 0.00 0.02 0.25 -0.75 4.63 4.15 2kqbA12 ASP 416 HB2 0.00 -0.06 -0.33 -0.04 2.71 2.28 2kqbA12 ASP 416 HB3 -0.00 0.13 0.14 -0.04 2.70 2.93 2kqbA12 ASP 417 H 0.00 -0.01 -0.44 -0.55 8.40 7.40 2kqbA12 ASP 417 HA -0.00 0.25 0.62 -0.75 4.63 4.74 2kqbA12 ASP 417 HB2 -0.00 0.14 -0.35 -0.04 2.71 2.46 2kqbA12 ASP 417 HB3 -0.01 -0.05 -0.08 -0.04 2.70 2.53