============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 19 0.840 -0.625 0.059 -6.973 -99.200 -91.000 TYR 24 0.840 -0.656 6.560 -8.883 -99.200 -91.000 HIS 30 0.900 -2.719 0.255 -0.982 -99.200 -91.000 TYR 34 0.840 -1.885 -5.685 -0.338 -99.200 -91.000 HIS 36 0.900 2.603 1.440 0.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA16 GLY 405 H 0.00 0.21 -0.03 -0.55 8.43 8.06 2kqcA16 GLY 405 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 2kqcA16 GLY 405 HA3 0.00 -0.09 0.16 -0.51 4.01 3.56 2kqcA16 GLY 406 H 0.00 0.05 -0.00 -0.55 8.43 7.93 2kqcA16 GLY 406 HA2 0.00 0.24 0.80 -0.51 4.01 4.54 2kqcA16 GLY 406 HA3 0.00 -0.07 0.37 -0.51 4.01 3.80 2kqcA16 VAL 407 H 0.00 0.11 0.03 -0.55 8.24 7.83 2kqcA16 VAL 407 HA 0.00 0.26 0.82 -0.75 4.13 4.45 2kqcA16 VAL 407 HB 0.00 0.05 -0.11 -0.04 2.12 2.02 2kqcA16 VAL 407 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 2kqcA16 VAL 407 HG23 0.00 0.00 0.09 -0.04 0.95 1.00 2kqcA16 GLN 408 H 0.00 0.17 -0.09 -0.55 8.47 8.01 2kqcA16 GLN 408 HA 0.00 0.24 0.80 -0.75 4.36 4.64 2kqcA16 GLN 408 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.05 2kqcA16 GLN 408 HB3 0.00 -0.05 0.08 -0.04 2.02 2.01 2kqcA16 GLN 408 HG2 0.00 0.04 -0.06 -0.04 2.40 2.34 2kqcA16 GLN 408 HG3 0.00 0.30 -0.31 -0.04 2.39 2.34 2kqcA16 GLN 408 HE21 0.00 0.07 -0.04 -0.04 6.97 6.96 2kqcA16 GLN 408 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 2kqcA16 ILE 409 H 0.00 0.18 0.01 -0.55 8.25 7.89 2kqcA16 ILE 409 HA 0.00 0.25 0.79 -0.75 4.18 4.46 2kqcA16 ILE 409 HB 0.00 0.01 0.16 -0.04 1.89 2.02 2kqcA16 ILE 409 HG12 -0.00 0.03 -0.07 -0.04 1.49 1.41 2kqcA16 ILE 409 HG13 0.00 0.17 -0.47 -0.04 1.21 0.87 2kqcA16 ILE 409 HG23 0.00 -0.02 0.07 -0.04 0.93 0.93 2kqcA16 ILE 409 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 2kqcA16 VAL 410 H 0.00 0.22 -0.29 -0.55 8.24 7.62 2kqcA16 VAL 410 HA 0.00 0.16 0.79 -0.75 4.13 4.32 2kqcA16 VAL 410 HB 0.00 0.02 0.14 -0.04 2.12 2.24 2kqcA16 VAL 410 HG13 0.00 0.02 -0.03 -0.04 0.97 0.93 2kqcA16 VAL 410 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 2kqcA16 GLY 411 H 0.00 0.20 -0.00 -0.55 8.43 8.08 2kqcA16 GLY 411 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2kqcA16 GLY 411 HA3 0.00 0.22 0.69 -0.51 4.01 4.42 2kqcA16 GLN 412 H 0.00 0.07 -0.05 -0.55 8.47 7.94 2kqcA16 GLN 412 HA 0.00 0.12 0.21 -0.75 4.36 3.94 2kqcA16 GLN 412 HB2 -0.00 0.05 -0.05 -0.04 2.15 2.11 2kqcA16 GLN 412 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2kqcA16 GLN 412 HG2 -0.00 0.08 -0.02 -0.04 2.40 2.41 2kqcA16 GLN 412 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2kqcA16 GLN 412 HE21 0.00 0.04 0.06 -0.04 6.97 7.02 2kqcA16 GLN 412 HE22 0.00 0.06 -0.02 -0.04 7.69 7.69 2kqcA16 ASP 413 H 0.00 -0.06 -0.57 -0.55 8.40 7.23 2kqcA16 ASP 413 HA 0.00 -0.03 0.23 -0.75 4.63 4.08 2kqcA16 ASP 413 HB2 0.00 0.14 -0.31 -0.04 2.71 2.50 2kqcA16 ASP 413 HB3 0.00 0.12 0.19 -0.04 2.70 2.98 2kqcA16 GLU 414 H -0.00 0.01 -0.30 -0.55 8.60 7.76 2kqcA16 GLU 414 HA -0.00 0.25 0.79 -0.75 4.29 4.56 2kqcA16 GLU 414 HB2 -0.00 0.04 -0.25 -0.04 2.09 1.84 2kqcA16 GLU 414 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.01 2kqcA16 GLU 414 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 2kqcA16 GLU 414 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 2kqcA16 THR 415 H -0.00 0.18 -0.29 -0.55 8.28 7.62 2kqcA16 THR 415 HA -0.01 0.22 0.86 -0.75 4.39 4.71 2kqcA16 THR 415 HB 0.00 0.07 0.19 -0.04 4.32 4.54 2kqcA16 THR 415 HG23 -0.01 0.06 -0.09 -0.04 1.22 1.14 2kqcA16 ASP 416 H -0.01 0.19 -0.19 -0.55 8.40 7.84 2kqcA16 ASP 416 HA -0.00 0.22 0.85 -0.75 4.63 4.94 2kqcA16 ASP 416 HB2 -0.00 0.01 -0.03 -0.04 2.71 2.65 2kqcA16 ASP 416 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76 2kqcA16 ASP 417 H -0.02 0.06 -0.05 -0.55 8.40 7.85 2kqcA16 ASP 417 HA -0.01 0.23 0.77 -0.75 4.63 4.86 2kqcA16 ASP 417 HB2 -0.01 -0.08 0.02 -0.04 2.71 2.59 2kqcA16 ASP 417 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 2kqcA16 ARG 418 H -0.02 0.01 -0.43 -0.55 8.46 7.47 2kqcA16 ARG 418 HA -0.04 0.20 0.43 -0.75 4.34 4.17 2kqcA16 ARG 418 HB2 -0.02 -0.09 -0.15 -0.04 1.90 1.60 2kqcA16 ARG 418 HB3 -0.03 -0.11 -0.24 -0.04 1.80 1.38 2kqcA16 ARG 418 HG2 -0.07 0.40 -0.24 -0.04 1.67 1.71 2kqcA16 ARG 418 HG3 -0.03 -0.23 -0.21 -0.04 1.67 1.16 2kqcA16 ARG 418 HD2 -0.05 -0.06 -0.75 -0.04 3.22 2.31 2kqcA16 ARG 418 HD3 -0.03 0.18 -0.04 -0.04 3.22 3.28 2kqcA16 PRO 419 HA 0.02 0.15 0.53 -0.51 4.44 4.62 2kqcA16 PRO 419 HB2 0.09 0.05 0.04 -0.04 2.28 2.42 2kqcA16 PRO 419 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 2kqcA16 PRO 419 HG2 0.39 -0.03 0.17 -0.04 2.03 2.52 2kqcA16 PRO 419 HG3 0.05 0.04 0.15 -0.04 2.03 2.22 2kqcA16 PRO 419 HD2 0.04 0.10 0.29 -0.04 3.68 4.08 2kqcA16 PRO 419 HD3 -0.05 0.18 0.27 -0.04 3.65 4.01 2kqcA16 GLU 420 H 0.19 0.14 0.03 -0.55 8.60 8.42 2kqcA16 GLU 420 HA -0.06 -0.15 0.26 -0.75 4.29 3.59 2kqcA16 GLU 420 HB2 -0.08 0.05 -0.07 -0.04 2.09 1.96 2kqcA16 GLU 420 HB3 -0.03 0.17 0.36 -0.04 1.99 2.45 2kqcA16 GLU 420 HG2 -0.02 0.11 -0.26 -0.04 2.34 2.13 2kqcA16 GLU 420 HG3 -0.02 -0.18 -0.46 -0.04 2.34 1.65 2kqcA16 CYS 421 H -0.24 0.25 0.09 -0.55 8.50 8.05 2kqcA16 CYS 421 HA -0.53 0.04 0.41 -0.75 4.58 3.75 2kqcA16 CYS 421 HB2 -0.49 0.08 0.01 -0.04 2.97 2.52 2kqcA16 CYS 421 HB3 -0.40 0.06 0.16 -0.04 2.97 2.75 2kqcA16 PRO 422 HA -0.22 0.15 0.38 -0.51 4.44 4.25 2kqcA16 PRO 422 HB2 -0.37 0.04 -0.02 -0.04 2.28 1.89 2kqcA16 PRO 422 HB3 -0.32 0.06 0.10 -0.04 2.02 1.82 2kqcA16 PRO 422 HG2 -0.90 -0.06 0.12 -0.04 2.03 1.15 2kqcA16 PRO 422 HG3 -0.49 0.06 0.09 -0.04 2.03 1.64 2kqcA16 PRO 422 HD2 -0.43 0.03 0.22 -0.04 3.68 3.46 2kqcA16 PRO 422 HD3 -0.90 0.21 0.21 -0.04 3.65 3.13 2kqcA16 TYR 423 H -0.53 0.06 -0.08 -0.55 8.29 7.19 2kqcA16 TYR 423 HA -0.02 0.04 0.24 -0.75 4.56 4.07 2kqcA16 TYR 423 HB2 0.09 -0.05 -0.04 -0.04 3.06 3.02 2kqcA16 TYR 423 HB3 -0.01 0.13 -0.44 -0.04 2.98 2.62 2kqcA16 TYR 423 HD2 -0.02 0.04 0.01 -0.04 7.15 7.14 2kqcA16 TYR 423 HE2 -0.17 -0.00 0.01 -0.04 6.85 6.64 2kqcA16 GLY 424 H 0.17 -0.00 -0.44 -0.55 8.43 7.60 2kqcA16 GLY 424 HA2 0.09 -0.01 0.20 -0.51 4.01 3.78 2kqcA16 GLY 424 HA3 0.07 0.18 0.47 -0.51 4.01 4.21 2kqcA16 PRO 425 HA 0.08 0.10 0.42 -0.51 4.44 4.53 2kqcA16 PRO 425 HB2 0.05 0.02 0.00 -0.04 2.28 2.31 2kqcA16 PRO 425 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2kqcA16 PRO 425 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 2kqcA16 PRO 425 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 2kqcA16 PRO 425 HD2 0.06 0.31 0.32 -0.04 3.68 4.33 2kqcA16 PRO 425 HD3 0.05 0.08 0.16 -0.04 3.65 3.90 2kqcA16 SER 426 H 0.10 0.35 -0.40 -0.55 8.46 7.97 2kqcA16 SER 426 HA 0.09 0.16 0.62 -0.75 4.49 4.61 2kqcA16 SER 426 HB2 0.11 -0.04 0.13 -0.04 3.95 4.11 2kqcA16 SER 426 HB3 0.08 -0.01 0.01 -0.04 3.93 3.97 2kqcA16 CYS 427 H 0.07 0.40 -0.64 -0.55 8.50 7.78 2kqcA16 CYS 427 HA -0.36 0.05 0.79 -0.75 4.58 4.31 2kqcA16 CYS 427 HB2 0.33 -0.04 -0.14 -0.04 2.97 3.08 2kqcA16 CYS 427 HB3 0.04 0.11 0.09 -0.04 2.97 3.18 2kqcA16 TYR 428 H -0.96 0.15 0.05 -0.55 8.29 6.97 2kqcA16 TYR 428 HA -0.08 0.26 0.83 -0.75 4.56 4.82 2kqcA16 TYR 428 HB2 -0.07 -0.00 0.14 -0.04 3.06 3.08 2kqcA16 TYR 428 HB3 -0.08 0.04 -0.14 -0.04 2.98 2.77 2kqcA16 TYR 428 HD2 -0.10 0.02 -0.16 -0.04 7.15 6.86 2kqcA16 TYR 428 HE2 -0.11 0.01 -0.03 -0.04 6.85 6.67 2kqcA16 ARG 429 H -0.33 0.04 -0.11 -0.55 8.46 7.51 2kqcA16 ARG 429 HA -0.07 0.18 0.68 -0.75 4.34 4.37 2kqcA16 ARG 429 HB2 -0.18 -0.02 0.07 -0.04 1.90 1.72 2kqcA16 ARG 429 HB3 -0.47 0.00 0.04 -0.04 1.80 1.33 2kqcA16 ARG 429 HG2 -0.24 0.01 -0.02 -0.04 1.67 1.38 2kqcA16 ARG 429 HG3 -0.18 -0.08 -0.27 -0.04 1.67 1.11 2kqcA16 ARG 429 HD2 -0.29 0.03 -0.00 -0.04 3.22 2.92 2kqcA16 ARG 429 HD3 -1.42 0.02 -0.03 -0.04 3.22 1.75 2kqcA16 LYS 430 H -0.02 0.14 0.02 -0.55 8.42 8.02 2kqcA16 LYS 430 HA 0.04 0.19 0.78 -0.75 4.32 4.58 2kqcA16 LYS 430 HB2 0.02 0.06 -0.22 -0.04 1.87 1.69 2kqcA16 LYS 430 HB3 0.02 -0.02 0.20 -0.04 1.79 1.94 2kqcA16 LYS 430 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2kqcA16 LYS 430 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.36 2kqcA16 LYS 430 HD2 0.02 0.01 0.05 -0.04 1.69 1.74 2kqcA16 LYS 430 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 2kqcA16 LYS 430 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2kqcA16 LYS 430 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2kqcA16 ASN 431 H 0.11 0.16 0.03 -0.55 8.53 8.29 2kqcA16 ASN 431 HA 0.04 0.30 0.93 -0.75 4.76 5.28 2kqcA16 ASN 431 HB2 0.13 -0.01 0.08 -0.04 2.88 3.03 2kqcA16 ASN 431 HB3 0.10 -0.18 0.05 -0.04 2.79 2.73 2kqcA16 ASN 431 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 2kqcA16 ASN 431 HD22 0.04 -0.07 0.07 -0.04 7.74 7.74 2kqcA16 PRO 432 HA 0.03 0.16 0.49 -0.51 4.44 4.62 2kqcA16 PRO 432 HB2 0.02 0.07 0.02 -0.04 2.28 2.34 2kqcA16 PRO 432 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2kqcA16 PRO 432 HG2 0.02 -0.01 0.15 -0.04 2.03 2.16 2kqcA16 PRO 432 HG3 0.02 0.12 0.12 -0.04 2.03 2.24 2kqcA16 PRO 432 HD2 0.04 0.06 0.27 -0.04 3.68 4.02 2kqcA16 PRO 432 HD3 0.03 0.25 0.24 -0.04 3.65 4.13 2kqcA16 GLN 433 H 0.05 0.16 0.02 -0.55 8.47 8.15 2kqcA16 GLN 433 HA 0.00 0.18 0.57 -0.75 4.36 4.36 2kqcA16 GLN 433 HB2 -0.01 0.07 0.09 -0.04 2.15 2.25 2kqcA16 GLN 433 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2kqcA16 GLN 433 HG2 0.03 0.06 0.00 -0.04 2.40 2.45 2kqcA16 GLN 433 HG3 0.06 -0.13 0.03 -0.04 2.39 2.31 2kqcA16 GLN 433 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.90 2kqcA16 GLN 433 HE22 -0.03 0.02 -0.10 -0.04 7.69 7.54 2kqcA16 HIS 434 H 0.15 0.03 -0.45 -0.55 8.41 7.59 2kqcA16 HIS 434 HA 0.07 0.10 0.48 -0.75 4.63 4.53 2kqcA16 HIS 434 HB2 0.10 -0.03 0.05 -0.04 3.26 3.33 2kqcA16 HIS 434 HB3 0.09 0.01 0.06 -0.04 3.20 3.32 2kqcA16 HIS 434 HD2 0.17 0.07 -0.15 -0.04 6.97 7.01 2kqcA16 HIS 434 HE1 0.23 -0.03 0.02 -0.04 7.75 7.92 2kqcA16 LYS 435 H 0.09 0.22 -0.18 -0.55 8.42 8.00 2kqcA16 LYS 435 HA 0.04 0.15 0.40 -0.75 4.32 4.16 2kqcA16 LYS 435 HB2 0.04 0.06 0.11 -0.04 1.87 2.03 2kqcA16 LYS 435 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.75 2kqcA16 LYS 435 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 2kqcA16 LYS 435 HG3 0.08 0.03 0.04 -0.04 1.46 1.56 2kqcA16 LYS 435 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 2kqcA16 LYS 435 HD3 0.11 -0.01 0.13 -0.04 1.68 1.87 2kqcA16 LYS 435 HE2 0.05 0.06 0.10 -0.04 2.99 3.16 2kqcA16 LYS 435 HE3 0.03 -0.04 0.02 -0.04 2.99 2.95 2kqcA16 ILE 436 H -0.03 0.02 -0.58 -0.55 8.25 7.11 2kqcA16 ILE 436 HA -0.04 0.12 0.64 -0.75 4.18 4.15 2kqcA16 ILE 436 HB -0.02 -0.03 0.00 -0.04 1.89 1.80 2kqcA16 ILE 436 HG12 -0.05 0.00 -0.02 -0.04 1.49 1.38 2kqcA16 ILE 436 HG13 -0.04 -0.03 -0.03 -0.04 1.21 1.07 2kqcA16 ILE 436 HG23 -0.02 0.09 0.11 -0.04 0.93 1.07 2kqcA16 ILE 436 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.58 2kqcA16 GLU 437 H -0.14 0.40 -0.06 -0.55 8.60 8.25 2kqcA16 GLU 437 HA -0.29 0.07 0.58 -0.75 4.29 3.89 2kqcA16 GLU 437 HB2 -0.26 0.12 0.22 -0.04 2.09 2.12 2kqcA16 GLU 437 HB3 -0.89 -0.06 -0.00 -0.04 1.99 1.00 2kqcA16 GLU 437 HG2 -0.21 0.01 0.01 -0.04 2.34 2.11 2kqcA16 GLU 437 HG3 -0.13 -0.01 0.05 -0.04 2.34 2.21 2kqcA16 TYR 438 H -0.24 0.58 -0.02 -0.55 8.29 8.06 2kqcA16 TYR 438 HA -0.16 0.00 0.80 -0.75 4.56 4.45 2kqcA16 TYR 438 HB2 -0.46 0.04 0.10 -0.04 3.06 2.69 2kqcA16 TYR 438 HB3 -0.27 -0.05 0.00 -0.04 2.98 2.62 2kqcA16 TYR 438 HD2 0.02 -0.16 -0.02 -0.04 7.15 6.95 2kqcA16 TYR 438 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 2kqcA16 ARG 439 H -0.06 -0.03 0.02 -0.55 8.46 7.84 2kqcA16 ARG 439 HA -0.04 0.31 0.70 -0.75 4.34 4.55 2kqcA16 ARG 439 HB2 0.00 -0.02 0.12 -0.04 1.90 1.95 2kqcA16 ARG 439 HB3 -0.03 0.08 -0.07 -0.04 1.80 1.74 2kqcA16 ARG 439 HG2 -0.08 -0.15 -0.13 -0.04 1.67 1.27 2kqcA16 ARG 439 HG3 -0.03 -0.35 -0.03 -0.04 1.67 1.22 2kqcA16 ARG 439 HD2 -0.01 -0.02 -0.42 -0.04 3.22 2.72 2kqcA16 ARG 439 HD3 -0.02 0.19 -0.29 -0.04 3.22 3.07 2kqcA16 HIS 440 H 0.06 0.15 0.02 -0.55 8.41 8.10 2kqcA16 HIS 440 HA 0.03 0.13 0.61 -0.75 4.63 4.65 2kqcA16 HIS 440 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2kqcA16 HIS 440 HB3 0.05 0.10 0.11 -0.04 3.20 3.42 2kqcA16 HIS 440 HD2 0.13 0.06 0.02 -0.04 6.97 7.13 2kqcA16 HIS 440 HE1 -0.10 0.08 -0.12 -0.04 7.75 7.57 2kqcA16 ASN 441 H 0.01 0.03 0.01 -0.55 8.53 8.03 2kqcA16 ASN 441 HA 0.04 0.11 0.34 -0.75 4.76 4.49 2kqcA16 ASN 441 HB2 0.03 -0.01 0.04 -0.04 2.88 2.90 2kqcA16 ASN 441 HB3 0.05 0.30 0.23 -0.04 2.79 3.34 2kqcA16 ASN 441 HD21 0.09 0.25 -0.28 -0.04 7.03 7.05 2kqcA16 ASN 441 HD22 0.06 0.03 -0.09 -0.04 7.74 7.70 2kqcA16 THR 442 H 0.00 -0.06 0.09 -0.55 8.28 7.77 2kqcA16 THR 442 HA -0.00 0.07 0.29 -0.75 4.39 4.00 2kqcA16 THR 442 HB -0.00 0.12 0.03 -0.04 4.32 4.43 2kqcA16 THR 442 HG23 -0.01 0.02 0.08 -0.04 1.22 1.28 2kqcA16 LEU 443 H 0.01 -0.10 -0.48 -0.55 8.37 7.25 2kqcA16 LEU 443 HA 0.01 0.17 0.71 -0.75 4.35 4.48 2kqcA16 LEU 443 HB2 0.02 -0.11 -0.03 -0.04 1.64 1.47 2kqcA16 LEU 443 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 2kqcA16 LEU 443 HG 0.01 0.02 0.09 -0.04 1.64 1.72 2kqcA16 LEU 443 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 2kqcA16 LEU 443 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2kqcA16 PRO 444 HA 0.00 0.07 0.43 -0.51 4.44 4.44 2kqcA16 PRO 444 HB2 0.00 -0.09 -0.04 -0.04 2.28 2.11 2kqcA16 PRO 444 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 2kqcA16 PRO 444 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2kqcA16 PRO 444 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2kqcA16 PRO 444 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 2kqcA16 PRO 444 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 2kqcA16 VAL 445 H 0.00 0.12 0.06 -0.55 8.24 7.87 2kqcA16 VAL 445 HA 0.00 0.17 0.62 -0.75 4.13 4.17 2kqcA16 VAL 445 HB 0.00 0.00 0.07 -0.04 2.12 2.16 2kqcA16 VAL 445 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 2kqcA16 VAL 445 HG23 0.01 0.08 -0.38 -0.04 0.95 0.62 2kqcA16 ARG 446 H 0.00 0.05 -0.08 -0.55 8.46 7.87 2kqcA16 ARG 446 HA 0.00 0.12 0.44 -0.75 4.34 4.14 2kqcA16 ARG 446 HB2 0.00 0.00 0.02 -0.04 1.90 1.88 2kqcA16 ARG 446 HB3 0.00 0.29 0.04 -0.04 1.80 2.10 2kqcA16 ARG 446 HG2 0.00 -0.27 -0.20 -0.04 1.67 1.16 2kqcA16 ARG 446 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 2kqcA16 ARG 446 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.15 2kqcA16 ARG 446 HD3 0.00 0.06 -0.10 -0.04 3.22 3.14 2kqcA16 ASN 447 H 0.00 0.12 0.05 -0.55 8.53 8.15 2kqcA16 ASN 447 HA 0.00 0.18 0.90 -0.75 4.76 5.08 2kqcA16 ASN 447 HB2 0.00 0.04 0.02 -0.04 2.88 2.90 2kqcA16 ASN 447 HB3 0.00 0.03 0.24 -0.04 2.79 3.01 2kqcA16 ASN 447 HD21 0.00 0.04 0.05 -0.04 7.03 7.09 2kqcA16 ASN 447 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2kqcA16 VAL 448 H 0.00 0.19 -0.20 -0.55 8.24 7.69 2kqcA16 VAL 448 HA 0.00 0.24 0.83 -0.75 4.13 4.45 2kqcA16 VAL 448 HB 0.00 0.10 0.06 -0.04 2.12 2.23 2kqcA16 VAL 448 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.62 2kqcA16 VAL 448 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.82 2kqcA16 LEU 449 H 0.00 0.19 -0.09 -0.55 8.37 7.92 2kqcA16 LEU 449 HA 0.00 0.03 0.27 -0.75 4.35 3.90 2kqcA16 LEU 449 HB2 0.00 -0.04 -0.17 -0.04 1.64 1.39 2kqcA16 LEU 449 HB3 0.00 0.24 -0.06 -0.04 1.64 1.78 2kqcA16 LEU 449 HG 0.00 0.02 0.12 -0.04 1.64 1.74 2kqcA16 LEU 449 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2kqcA16 LEU 449 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2kqcA16 ASP 450 H 0.00 -0.05 -0.27 -0.55 8.40 7.54 2kqcA16 ASP 450 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 2kqcA16 ASP 450 HB2 0.00 0.23 -0.18 -0.04 2.71 2.72 2kqcA16 ASP 450 HB3 0.00 0.00 0.15 -0.04 2.70 2.81 2kqcA16 GLU 451 H 0.00 -0.04 -0.25 -0.55 8.60 7.77 2kqcA16 GLU 451 HA 0.00 0.25 0.68 -0.75 4.29 4.47 2kqcA16 GLU 451 HB2 0.00 0.10 -0.00 -0.04 2.09 2.15 2kqcA16 GLU 451 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 2kqcA16 GLU 451 HG2 0.00 0.18 -0.28 -0.04 2.34 2.20 2kqcA16 GLU 451 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22