============================================================================= 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 -1.347 -3.845 9.102 -99.200 -91.000 TYR 24 0.840 0.134 -8.460 7.570 -99.200 -91.000 HIS 30 0.900 -1.561 -5.322 -0.068 -99.200 -91.000 PHE 31 1.000 3.807 -3.345 -3.025 -99.200 -91.000 HIS 33 0.900 -6.281 -5.598 -5.406 -99.200 -91.000 PHE 34 1.000 -6.097 -2.703 -0.013 -99.200 -91.000 HIS 36 0.900 1.151 -0.358 0.182 -99.200 -91.000 TYR 42 0.840 0.888 7.415 2.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqbA4 GLY 363 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 2kqbA4 GLY 363 HA3 0.01 -0.02 0.10 -0.51 4.01 3.59 2kqbA4 PRO 364 HA 0.02 0.04 0.45 -0.51 4.44 4.44 2kqbA4 PRO 364 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2kqbA4 PRO 364 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2kqbA4 PRO 364 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2kqbA4 PRO 364 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2kqbA4 PRO 364 HD2 0.01 0.10 0.16 -0.04 3.68 3.92 2kqbA4 PRO 364 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 2kqbA4 LEU 365 H 0.02 0.15 0.10 -0.55 8.37 8.09 2kqbA4 LEU 365 HA 0.01 0.20 0.87 -0.75 4.35 4.68 2kqbA4 LEU 365 HB2 0.01 0.12 -0.07 -0.04 1.64 1.66 2kqbA4 LEU 365 HB3 0.01 -0.05 0.21 -0.04 1.64 1.77 2kqbA4 LEU 365 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 2kqbA4 LEU 365 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 2kqbA4 LEU 365 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2kqbA4 GLY 366 H 0.02 0.26 0.01 -0.55 8.43 8.18 2kqbA4 GLY 366 HA2 0.02 0.17 0.85 -0.51 4.01 4.55 2kqbA4 GLY 366 HA3 0.03 0.01 0.18 -0.51 4.01 3.71 2kqbA4 SER 367 H 0.02 0.06 0.06 -0.55 8.46 8.05 2kqbA4 SER 367 HA 0.01 0.24 0.88 -0.75 4.49 4.86 2kqbA4 SER 367 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 2kqbA4 SER 367 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2kqbA4 GLY 368 H 0.00 0.05 0.11 -0.55 8.43 8.04 2kqbA4 GLY 368 HA2 -0.01 0.08 0.41 -0.51 4.01 3.98 2kqbA4 GLY 368 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.84 2kqbA4 SER 369 H 0.00 0.30 0.32 -0.55 8.46 8.54 2kqbA4 SER 369 HA 0.04 0.10 0.83 -0.75 4.49 4.71 2kqbA4 SER 369 HB2 0.03 0.09 -0.17 -0.04 3.95 3.85 2kqbA4 SER 369 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2kqbA4 GLU 370 H 0.06 0.13 0.05 -0.55 8.60 8.29 2kqbA4 GLU 370 HA -0.01 0.13 0.82 -0.75 4.29 4.48 2kqbA4 GLU 370 HB2 -0.02 0.12 -0.08 -0.04 2.09 2.06 2kqbA4 GLU 370 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.95 2kqbA4 GLU 370 HG2 -0.08 -0.01 -0.11 -0.04 2.34 2.11 2kqbA4 GLU 370 HG3 -0.06 -0.09 -0.64 -0.04 2.34 1.51 2kqbA4 GLY 371 H 0.01 0.08 0.14 -0.55 8.43 8.10 2kqbA4 GLY 371 HA2 0.04 0.02 0.33 -0.51 4.01 3.89 2kqbA4 GLY 371 HA3 0.07 0.12 0.57 -0.51 4.01 4.26 2kqbA4 ASN 372 H 0.01 -0.12 -0.02 -0.55 8.53 7.86 2kqbA4 ASN 372 HA 0.02 0.24 0.84 -0.75 4.76 5.10 2kqbA4 ASN 372 HB2 0.01 -0.09 -0.05 -0.04 2.88 2.72 2kqbA4 ASN 372 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 2kqbA4 ASN 372 HD21 0.03 -0.06 -0.66 -0.04 7.03 6.30 2kqbA4 ASN 372 HD22 0.03 0.00 -0.24 -0.04 7.74 7.49 2kqbA4 LYS 373 H 0.00 0.07 0.06 -0.55 8.42 8.00 2kqbA4 LYS 373 HA 0.01 0.23 0.77 -0.75 4.32 4.57 2kqbA4 LYS 373 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 2kqbA4 LYS 373 HB3 -0.00 0.02 0.21 -0.04 1.79 1.98 2kqbA4 LYS 373 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2kqbA4 LYS 373 HG3 0.00 0.14 0.03 -0.04 1.46 1.59 2kqbA4 LYS 373 HD2 0.01 0.11 -0.46 -0.04 1.69 1.30 2kqbA4 LYS 373 HD3 0.00 -0.05 -0.19 -0.04 1.68 1.41 2kqbA4 LYS 373 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2kqbA4 LYS 373 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 2kqbA4 VAL 374 H 0.00 0.13 -0.00 -0.55 8.24 7.82 2kqbA4 VAL 374 HA -0.01 0.22 0.75 -0.75 4.13 4.34 2kqbA4 VAL 374 HB -0.01 0.06 -0.21 -0.04 2.12 1.92 2kqbA4 VAL 374 HG13 -0.02 -0.05 -0.07 -0.04 0.97 0.79 2kqbA4 VAL 374 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.88 2kqbA4 LYS 375 H -0.02 0.16 0.08 -0.55 8.42 8.09 2kqbA4 LYS 375 HA 0.00 0.11 0.72 -0.75 4.32 4.39 2kqbA4 LYS 375 HB2 -0.02 -0.06 0.23 -0.04 1.87 1.98 2kqbA4 LYS 375 HB3 -0.02 0.15 0.11 -0.04 1.79 1.99 2kqbA4 LYS 375 HG2 0.00 0.10 -0.05 -0.04 1.46 1.47 2kqbA4 LYS 375 HG3 -0.00 -0.11 -0.06 -0.04 1.46 1.24 2kqbA4 LYS 375 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2kqbA4 LYS 375 HD3 -0.01 0.06 0.02 -0.04 1.68 1.71 2kqbA4 LYS 375 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2kqbA4 LYS 375 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2kqbA4 ARG 376 H 0.00 0.13 0.10 -0.55 8.46 8.13 2kqbA4 ARG 376 HA -0.07 0.04 0.34 -0.75 4.34 3.89 2kqbA4 ARG 376 HB2 0.01 -0.05 -0.02 -0.04 1.90 1.79 2kqbA4 ARG 376 HB3 -0.04 -0.05 -0.17 -0.04 1.80 1.49 2kqbA4 ARG 376 HG2 -0.04 -0.21 -0.03 -0.04 1.67 1.35 2kqbA4 ARG 376 HG3 -0.01 0.23 -0.12 -0.04 1.67 1.73 2kqbA4 ARG 376 HD2 -0.17 0.15 0.12 -0.04 3.22 3.28 2kqbA4 ARG 376 HD3 -0.21 0.00 0.01 -0.04 3.22 2.98 2kqbA4 THR 377 H -0.12 0.19 0.17 -0.55 8.28 7.97 2kqbA4 THR 377 HA -0.05 0.40 0.71 -0.75 4.39 4.69 2kqbA4 THR 377 HB -0.07 0.02 0.12 -0.04 4.32 4.35 2kqbA4 THR 377 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2kqbA4 SER 378 H -0.08 0.26 -0.25 -0.55 8.46 7.85 2kqbA4 SER 378 HA 0.00 0.10 0.25 -0.75 4.49 4.09 2kqbA4 SER 378 HB2 -0.34 -0.19 0.02 -0.04 3.95 3.39 2kqbA4 SER 378 HB3 -0.10 0.01 0.13 -0.04 3.93 3.92 2kqbA4 CYS 379 H -0.12 0.72 0.25 -0.55 8.50 8.79 2kqbA4 CYS 379 HA 0.01 0.03 0.33 -0.75 4.58 4.20 2kqbA4 CYS 379 HB2 -0.42 0.32 0.14 -0.04 2.97 2.96 2kqbA4 CYS 379 HB3 0.12 -0.24 0.05 -0.04 2.97 2.86 2kqbA4 MET 380 H -0.12 0.13 0.14 -0.55 8.47 8.08 2kqbA4 MET 380 HA -0.05 0.12 0.36 -0.75 4.52 4.20 2kqbA4 MET 380 HB2 -0.13 -0.08 0.09 -0.04 2.15 1.99 2kqbA4 MET 380 HB3 -0.21 0.05 0.04 -0.04 2.03 1.87 2kqbA4 MET 380 HG2 -0.03 0.06 0.07 -0.04 2.63 2.70 2kqbA4 MET 380 HG3 -0.15 -0.04 0.10 -0.04 2.56 2.43 2kqbA4 MET 380 HE3 -0.05 -0.01 0.01 -0.04 2.10 2.01 2kqbA4 TYR 381 H 0.20 -0.04 -0.47 -0.55 8.29 7.43 2kqbA4 TYR 381 HA 0.05 0.18 0.51 -0.75 4.56 4.56 2kqbA4 TYR 381 HB2 0.06 -0.05 -0.10 -0.04 3.06 2.93 2kqbA4 TYR 381 HB3 0.08 -0.17 -0.45 -0.04 2.98 2.41 2kqbA4 TYR 381 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.04 2kqbA4 TYR 381 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 2kqbA4 GLY 382 H 0.17 0.23 -0.31 -0.55 8.43 7.97 2kqbA4 GLY 382 HA2 0.25 -0.01 0.29 -0.51 4.01 4.03 2kqbA4 GLY 382 HA3 0.18 0.08 0.38 -0.51 4.01 4.14 2kqbA4 ALA 383 H 0.16 0.39 0.35 -0.55 8.40 8.75 2kqbA4 ALA 383 HA 0.10 0.17 0.79 -0.75 4.34 4.65 2kqbA4 ALA 383 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 2kqbA4 ASN 384 H 0.21 0.26 -0.30 -0.55 8.53 8.16 2kqbA4 ASN 384 HA 0.08 0.27 0.83 -0.75 4.76 5.18 2kqbA4 ASN 384 HB2 0.26 0.03 0.06 -0.04 2.88 3.20 2kqbA4 ASN 384 HB3 0.20 -0.02 0.12 -0.04 2.79 3.05 2kqbA4 ASN 384 HD21 0.11 -0.11 -0.26 -0.04 7.03 6.73 2kqbA4 ASN 384 HD22 0.07 0.01 -0.09 -0.04 7.74 7.68 2kqbA4 CYS 385 H 0.14 0.09 -0.36 -0.55 8.50 7.82 2kqbA4 CYS 385 HA -0.27 -0.13 0.30 -0.75 4.58 3.72 2kqbA4 CYS 385 HB2 0.23 -0.05 -0.01 -0.04 2.97 3.11 2kqbA4 CYS 385 HB3 -0.00 0.10 -0.06 -0.04 2.97 2.97 2kqbA4 TYR 386 H -0.80 -0.09 0.19 -0.55 8.29 7.05 2kqbA4 TYR 386 HA -0.20 0.26 0.87 -0.75 4.56 4.74 2kqbA4 TYR 386 HB2 -0.20 0.01 0.05 -0.04 3.06 2.88 2kqbA4 TYR 386 HB3 -0.37 0.10 0.01 -0.04 2.98 2.67 2kqbA4 TYR 386 HD2 -0.71 0.04 -0.14 -0.04 7.15 6.30 2kqbA4 TYR 386 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2kqbA4 ARG 387 H -1.44 -0.09 0.14 -0.55 8.46 6.51 2kqbA4 ARG 387 HA -0.23 0.14 0.55 -0.75 4.34 4.04 2kqbA4 ARG 387 HB2 -0.40 -0.00 0.04 -0.04 1.90 1.49 2kqbA4 ARG 387 HB3 -0.69 0.02 0.09 -0.04 1.80 1.18 2kqbA4 ARG 387 HG2 -1.03 -0.07 0.09 -0.04 1.67 0.62 2kqbA4 ARG 387 HG3 -1.01 0.02 -0.11 -0.04 1.67 0.52 2kqbA4 ARG 387 HD2 -0.94 -0.04 -0.07 -0.04 3.22 2.13 2kqbA4 ARG 387 HD3 -0.38 0.04 -0.02 -0.04 3.22 2.82 2kqbA4 LYS 388 H -0.24 0.16 0.04 -0.55 8.42 7.83 2kqbA4 LYS 388 HA -0.51 0.11 0.70 -0.75 4.32 3.87 2kqbA4 LYS 388 HB2 -0.04 0.02 -0.00 -0.04 1.87 1.80 2kqbA4 LYS 388 HB3 -0.15 0.13 -0.27 -0.04 1.79 1.46 2kqbA4 LYS 388 HG2 -0.07 0.10 -0.03 -0.04 1.46 1.42 2kqbA4 LYS 388 HG3 -0.10 -0.08 0.21 -0.04 1.46 1.45 2kqbA4 LYS 388 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.67 2kqbA4 LYS 388 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2kqbA4 LYS 388 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 2kqbA4 LYS 388 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 2kqbA4 ASN 389 H -0.38 0.10 0.07 -0.55 8.53 7.78 2kqbA4 ASN 389 HA -0.05 0.31 0.91 -0.75 4.76 5.17 2kqbA4 ASN 389 HB2 -0.12 -0.04 0.09 -0.04 2.88 2.78 2kqbA4 ASN 389 HB3 -0.04 -0.18 0.10 -0.04 2.79 2.63 2kqbA4 ASN 389 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.93 2kqbA4 ASN 389 HD22 -0.04 0.06 0.00 -0.04 7.74 7.73 2kqbA4 PRO 390 HA 0.18 0.17 0.46 -0.51 4.44 4.73 2kqbA4 PRO 390 HB2 0.05 0.08 0.01 -0.04 2.28 2.38 2kqbA4 PRO 390 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 2kqbA4 PRO 390 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2kqbA4 PRO 390 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 2kqbA4 PRO 390 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 2kqbA4 PRO 390 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 2kqbA4 VAL 391 H 0.01 0.07 -0.08 -0.55 8.24 7.70 2kqbA4 VAL 391 HA 0.03 0.25 0.68 -0.75 4.13 4.33 2kqbA4 VAL 391 HB -0.09 -0.03 0.03 -0.04 2.12 1.99 2kqbA4 VAL 391 HG13 -0.16 0.01 -0.03 -0.04 0.97 0.75 2kqbA4 VAL 391 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2kqbA4 HIS 392 H -0.00 0.01 -0.20 -0.55 8.41 7.67 2kqbA4 HIS 392 HA -0.14 0.07 0.37 -0.75 4.63 4.18 2kqbA4 HIS 392 HB2 -0.15 0.01 0.07 -0.04 3.26 3.15 2kqbA4 HIS 392 HB3 -0.29 -0.05 0.11 -0.04 3.20 2.92 2kqbA4 HIS 392 HD2 -0.52 0.09 -0.23 -0.04 6.97 6.26 2kqbA4 HIS 392 HE1 -0.46 -0.05 -0.01 -0.04 7.75 7.19 2kqbA4 PHE 393 H 0.06 0.21 -0.34 -0.55 8.34 7.72 2kqbA4 PHE 393 HA 0.27 0.11 0.32 -0.75 4.62 4.57 2kqbA4 PHE 393 HB2 0.06 0.07 -0.00 -0.04 3.15 3.24 2kqbA4 PHE 393 HB3 0.09 0.02 -0.04 -0.04 3.06 3.09 2kqbA4 PHE 393 HD2 0.07 0.06 0.03 -0.04 7.28 7.40 2kqbA4 PHE 393 HE2 -0.25 -0.00 -0.08 -0.04 7.38 7.02 2kqbA4 PHE 393 HZ -0.13 0.02 -0.05 -0.04 7.32 7.12 2kqbA4 GLN 394 H 0.15 0.16 -0.68 -0.55 8.47 7.56 2kqbA4 GLN 394 HA 0.13 0.04 0.35 -0.75 4.36 4.12 2kqbA4 GLN 394 HB2 0.17 0.13 0.11 -0.04 2.15 2.51 2kqbA4 GLN 394 HB3 0.15 -0.16 -0.15 -0.04 2.02 1.82 2kqbA4 GLN 394 HG2 0.09 0.11 0.10 -0.04 2.40 2.65 2kqbA4 GLN 394 HG3 0.11 -0.03 0.02 -0.04 2.39 2.46 2kqbA4 GLN 394 HE21 0.23 -0.18 -0.15 -0.04 6.97 6.83 2kqbA4 GLN 394 HE22 0.18 0.73 0.22 -0.04 7.69 8.78 2kqbA4 HIS 395 H 0.12 0.28 -0.11 -0.55 8.41 8.15 2kqbA4 HIS 395 HA -0.29 0.01 0.49 -0.75 4.63 4.08 2kqbA4 HIS 395 HB2 0.06 0.03 0.15 -0.04 3.26 3.46 2kqbA4 HIS 395 HB3 -0.65 -0.05 0.04 -0.04 3.20 2.49 2kqbA4 HIS 395 HD2 -0.03 -0.11 -0.25 -0.04 6.97 6.54 2kqbA4 HIS 395 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.69 2kqbA4 PHE 396 H 0.08 0.52 -0.10 -0.55 8.34 8.29 2kqbA4 PHE 396 HA -0.10 0.14 0.90 -0.75 4.62 4.81 2kqbA4 PHE 396 HB2 -0.43 -0.03 0.05 -0.04 3.15 2.71 2kqbA4 PHE 396 HB3 -0.23 -0.03 0.05 -0.04 3.06 2.81 2kqbA4 PHE 396 HD2 -0.27 0.08 -0.07 -0.04 7.28 6.97 2kqbA4 PHE 396 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.34 2kqbA4 PHE 396 HZ 0.05 -0.00 -0.03 -0.04 7.32 7.29 2kqbA4 SER 397 H -0.01 0.62 -0.09 -0.55 8.46 8.44 2kqbA4 SER 397 HA 0.15 0.15 0.39 -0.75 4.49 4.43 2kqbA4 SER 397 HB2 0.04 -0.13 -0.60 -0.04 3.95 3.21 2kqbA4 SER 397 HB3 0.16 -0.11 -0.64 -0.04 3.93 3.30 2kqbA4 HIS 398 H 0.29 0.16 0.10 -0.55 8.41 8.42 2kqbA4 HIS 398 HA 0.29 0.13 0.80 -0.75 4.63 5.09 2kqbA4 HIS 398 HB2 0.21 -0.04 -0.04 -0.04 3.26 3.34 2kqbA4 HIS 398 HB3 0.14 0.13 0.04 -0.04 3.20 3.47 2kqbA4 HIS 398 HD2 0.16 -0.03 0.01 -0.04 6.97 7.06 2kqbA4 HIS 398 HE1 -0.01 -0.00 -0.15 -0.04 7.75 7.55 2kqbA4 PRO 399 HA -1.56 0.00 0.44 -0.51 4.44 2.82 2kqbA4 PRO 399 HB2 -0.31 0.06 0.02 -0.04 2.28 2.00 2kqbA4 PRO 399 HB3 -0.82 -0.01 0.07 -0.04 2.02 1.22 2kqbA4 PRO 399 HG2 -0.06 0.03 0.15 -0.04 2.03 2.11 2kqbA4 PRO 399 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2kqbA4 PRO 399 HD2 0.21 0.08 0.30 -0.04 3.68 4.23 2kqbA4 PRO 399 HD3 0.19 0.08 0.20 -0.04 3.65 4.07 2kqbA4 GLY 400 H -0.25 0.14 0.20 -0.55 8.43 7.98 2kqbA4 GLY 400 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 2kqbA4 GLY 400 HA3 -0.06 0.20 0.74 -0.51 4.01 4.38 2kqbA4 ASP 401 H -0.01 0.24 0.03 -0.55 8.40 8.12 2kqbA4 ASP 401 HA 0.02 0.22 0.92 -0.75 4.63 5.03 2kqbA4 ASP 401 HB2 0.13 0.19 0.08 -0.04 2.71 3.06 2kqbA4 ASP 401 HB3 0.10 -0.16 0.04 -0.04 2.70 2.64 2kqbA4 SER 402 H 0.03 0.20 0.14 -0.55 8.46 8.29 2kqbA4 SER 402 HA 0.05 0.09 0.37 -0.75 4.49 4.25 2kqbA4 SER 402 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2kqbA4 SER 402 HB3 0.03 -0.02 0.07 -0.04 3.93 3.98 2kqbA4 ASP 403 H 0.07 0.01 -0.28 -0.55 8.40 7.66 2kqbA4 ASP 403 HA 0.05 0.12 0.40 -0.75 4.63 4.44 2kqbA4 ASP 403 HB2 0.10 -0.04 -0.01 -0.04 2.71 2.72 2kqbA4 ASP 403 HB3 0.05 -0.13 0.09 -0.04 2.70 2.67 2kqbA4 TYR 404 H 0.21 0.27 -0.42 -0.55 8.29 7.80 2kqbA4 TYR 404 HA 0.03 -0.18 0.10 -0.75 4.56 3.76 2kqbA4 TYR 404 HB2 0.05 0.13 0.13 -0.04 3.06 3.33 2kqbA4 TYR 404 HB3 0.03 0.05 0.06 -0.04 2.98 3.08 2kqbA4 TYR 404 HD2 0.04 0.01 -0.31 -0.04 7.15 6.85 2kqbA4 TYR 404 HE2 0.04 0.05 -0.07 -0.04 6.85 6.83 2kqbA4 GLY 405 H -0.19 -0.03 -0.06 -0.55 8.43 7.59 2kqbA4 GLY 405 HA2 -0.21 0.01 0.44 -0.51 4.01 3.75 2kqbA4 GLY 405 HA3 -0.09 0.19 0.38 -0.51 4.01 3.98 2kqbA4 GLY 406 H -0.38 0.07 0.02 -0.55 8.43 7.59 2kqbA4 GLY 406 HA2 -0.09 0.26 0.84 -0.51 4.01 4.51 2kqbA4 GLY 406 HA3 -0.12 0.03 0.41 -0.51 4.01 3.82 2kqbA4 VAL 407 H -0.23 0.08 0.06 -0.55 8.24 7.61 2kqbA4 VAL 407 HA -0.05 0.23 0.81 -0.75 4.13 4.37 2kqbA4 VAL 407 HB -0.02 0.07 0.01 -0.04 2.12 2.13 2kqbA4 VAL 407 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 2kqbA4 VAL 407 HG23 0.00 0.01 0.06 -0.04 0.95 0.99 2kqbA4 GLN 408 H -0.08 0.31 -0.40 -0.55 8.47 7.76 2kqbA4 GLN 408 HA -0.01 0.19 0.79 -0.75 4.36 4.57 2kqbA4 GLN 408 HB2 -0.10 -0.00 0.02 -0.04 2.15 2.03 2kqbA4 GLN 408 HB3 -0.02 0.04 0.01 -0.04 2.02 2.00 2kqbA4 GLN 408 HG2 0.03 0.06 -0.09 -0.04 2.40 2.36 2kqbA4 GLN 408 HG3 -0.13 0.05 -0.73 -0.04 2.39 1.54 2kqbA4 GLN 408 HE21 -0.10 0.32 -0.18 -0.04 6.97 6.97 2kqbA4 GLN 408 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 2kqbA4 ILE 409 H -0.01 0.23 -0.10 -0.55 8.25 7.83 2kqbA4 ILE 409 HA -0.01 0.17 0.77 -0.75 4.18 4.35 2kqbA4 ILE 409 HB -0.00 0.04 0.17 -0.04 1.89 2.05 2kqbA4 ILE 409 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.46 2kqbA4 ILE 409 HG13 -0.02 0.06 -0.25 -0.04 1.21 0.96 2kqbA4 ILE 409 HG23 -0.01 -0.02 0.06 -0.04 0.93 0.92 2kqbA4 ILE 409 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2kqbA4 VAL 410 H -0.00 0.35 -0.42 -0.55 8.24 7.62 2kqbA4 VAL 410 HA 0.00 0.19 0.82 -0.75 4.13 4.39 2kqbA4 VAL 410 HB 0.01 0.05 0.06 -0.04 2.12 2.20 2kqbA4 VAL 410 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 2kqbA4 VAL 410 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 2kqbA4 GLY 411 H -0.00 0.13 -0.20 -0.55 8.43 7.81 2kqbA4 GLY 411 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.70 2kqbA4 GLY 411 HA3 0.00 0.23 0.64 -0.51 4.01 4.37 2kqbA4 GLN 412 H -0.01 0.01 -0.02 -0.55 8.47 7.91 2kqbA4 GLN 412 HA -0.01 0.13 0.31 -0.75 4.36 4.03 2kqbA4 GLN 412 HB2 -0.01 -0.15 0.13 -0.04 2.15 2.08 2kqbA4 GLN 412 HB3 -0.01 0.10 0.01 -0.04 2.02 2.08 2kqbA4 GLN 412 HG2 -0.02 0.12 0.05 -0.04 2.40 2.51 2kqbA4 GLN 412 HG3 -0.01 -0.13 0.08 -0.04 2.39 2.28 2kqbA4 GLN 412 HE21 -0.01 -0.16 0.04 -0.04 6.97 6.81 2kqbA4 GLN 412 HE22 -0.01 0.08 0.03 -0.04 7.69 7.74 2kqbA4 ASP 413 H -0.01 -0.07 -0.15 -0.55 8.40 7.63 2kqbA4 ASP 413 HA -0.00 0.25 0.57 -0.75 4.63 4.69 2kqbA4 ASP 413 HB2 -0.01 -0.00 -0.36 -0.04 2.71 2.30 2kqbA4 ASP 413 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.68 2kqbA4 GLU 414 H -0.00 0.16 -0.16 -0.55 8.60 8.05 2kqbA4 GLU 414 HA -0.00 0.00 0.27 -0.75 4.29 3.81 2kqbA4 GLU 414 HB2 -0.00 -0.02 -0.33 -0.04 2.09 1.70 2kqbA4 GLU 414 HB3 -0.00 0.13 0.17 -0.04 1.99 2.26 2kqbA4 GLU 414 HG2 -0.00 0.00 0.10 -0.04 2.34 2.40 2kqbA4 GLU 414 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2kqbA4 THR 415 H -0.00 -0.08 -0.32 -0.55 8.28 7.33 2kqbA4 THR 415 HA -0.00 0.27 0.78 -0.75 4.39 4.68 2kqbA4 THR 415 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 2kqbA4 THR 415 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.15 2kqbA4 ASP 416 H -0.00 0.30 -0.30 -0.55 8.40 7.85 2kqbA4 ASP 416 HA -0.00 0.14 0.85 -0.75 4.63 4.87 2kqbA4 ASP 416 HB2 -0.00 -0.10 -0.05 -0.04 2.71 2.52 2kqbA4 ASP 416 HB3 -0.00 0.07 0.15 -0.04 2.70 2.88 2kqbA4 ASP 417 H -0.00 0.18 -0.08 -0.55 8.40 7.94 2kqbA4 ASP 417 HA -0.00 0.25 0.69 -0.75 4.63 4.81 2kqbA4 ASP 417 HB2 -0.00 0.01 -0.17 -0.04 2.71 2.51 2kqbA4 ASP 417 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70