============================================================================= 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 -0.673 0.140 -7.051 -99.200 -91.000 TYR 24 0.840 -1.684 6.362 -9.278 -99.200 -91.000 HIS 30 0.900 -2.769 0.257 -1.049 -99.200 -91.000 TYR 34 0.840 -2.286 -5.738 0.052 -99.200 -91.000 HIS 36 0.900 2.420 1.367 0.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA12 GLY 405 H 0.00 0.02 0.04 -0.55 8.43 7.94 2kqcA12 GLY 405 HA2 0.00 -0.11 0.18 -0.51 4.01 3.57 2kqcA12 GLY 405 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2kqcA12 GLY 406 H 0.00 0.01 0.02 -0.55 8.43 7.92 2kqcA12 GLY 406 HA2 0.00 -0.04 0.30 -0.51 4.01 3.77 2kqcA12 GLY 406 HA3 0.00 0.27 0.91 -0.51 4.01 4.67 2kqcA12 VAL 407 H 0.00 0.06 0.03 -0.55 8.24 7.79 2kqcA12 VAL 407 HA 0.00 0.23 0.71 -0.75 4.13 4.32 2kqcA12 VAL 407 HB 0.00 -0.08 0.10 -0.04 2.12 2.10 2kqcA12 VAL 407 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 2kqcA12 VAL 407 HG23 0.00 0.03 -0.26 -0.04 0.95 0.67 2kqcA12 GLN 408 H 0.00 0.19 0.03 -0.55 8.47 8.15 2kqcA12 GLN 408 HA 0.00 0.24 0.86 -0.75 4.36 4.71 2kqcA12 GLN 408 HB2 0.00 -0.03 0.09 -0.04 2.15 2.16 2kqcA12 GLN 408 HB3 0.00 0.01 -0.10 -0.04 2.02 1.89 2kqcA12 GLN 408 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 2kqcA12 GLN 408 HG3 0.00 0.05 -0.06 -0.04 2.39 2.34 2kqcA12 GLN 408 HE21 0.00 0.10 -0.05 -0.04 6.97 6.98 2kqcA12 GLN 408 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2kqcA12 ILE 409 H 0.00 0.17 0.03 -0.55 8.25 7.90 2kqcA12 ILE 409 HA 0.00 0.24 0.76 -0.75 4.18 4.43 2kqcA12 ILE 409 HB -0.00 0.01 0.16 -0.04 1.89 2.02 2kqcA12 ILE 409 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 2kqcA12 ILE 409 HG13 0.00 0.12 -0.34 -0.04 1.21 0.95 2kqcA12 ILE 409 HG23 -0.00 -0.01 0.08 -0.04 0.93 0.96 2kqcA12 ILE 409 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.73 2kqcA12 VAL 410 H 0.00 0.22 -0.40 -0.55 8.24 7.52 2kqcA12 VAL 410 HA -0.00 0.16 0.80 -0.75 4.13 4.33 2kqcA12 VAL 410 HB -0.00 0.02 0.13 -0.04 2.12 2.23 2kqcA12 VAL 410 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2kqcA12 VAL 410 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 2kqcA12 GLY 411 H -0.00 0.19 -0.09 -0.55 8.43 7.98 2kqcA12 GLY 411 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.71 2kqcA12 GLY 411 HA3 0.00 0.23 0.71 -0.51 4.01 4.44 2kqcA12 GLN 412 H 0.00 0.04 0.01 -0.55 8.47 7.98 2kqcA12 GLN 412 HA 0.00 0.15 0.38 -0.75 4.36 4.14 2kqcA12 GLN 412 HB2 0.00 -0.13 0.10 -0.04 2.15 2.08 2kqcA12 GLN 412 HB3 0.00 0.09 0.01 -0.04 2.02 2.09 2kqcA12 GLN 412 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 2kqcA12 GLN 412 HG3 0.00 -0.13 -0.06 -0.04 2.39 2.15 2kqcA12 GLN 412 HE21 -0.00 -0.26 0.07 -0.04 6.97 6.74 2kqcA12 GLN 412 HE22 -0.00 0.15 0.02 -0.04 7.69 7.82 2kqcA12 ASP 413 H 0.00 -0.11 -0.04 -0.55 8.40 7.70 2kqcA12 ASP 413 HA 0.01 0.16 0.30 -0.75 4.63 4.35 2kqcA12 ASP 413 HB2 0.01 0.09 -0.57 -0.04 2.71 2.20 2kqcA12 ASP 413 HB3 0.01 -0.04 0.00 -0.04 2.70 2.64 2kqcA12 GLU 414 H 0.00 0.05 -0.01 -0.55 8.60 8.09 2kqcA12 GLU 414 HA -0.01 -0.01 0.26 -0.75 4.29 3.78 2kqcA12 GLU 414 HB2 0.01 0.29 -0.17 -0.04 2.09 2.17 2kqcA12 GLU 414 HB3 -0.01 0.07 0.17 -0.04 1.99 2.17 2kqcA12 GLU 414 HG2 0.00 -0.13 -0.24 -0.04 2.34 1.93 2kqcA12 GLU 414 HG3 0.00 0.04 -0.20 -0.04 2.34 2.14 2kqcA12 THR 415 H -0.00 -0.12 -0.39 -0.55 8.28 7.22 2kqcA12 THR 415 HA -0.01 0.22 0.69 -0.75 4.39 4.54 2kqcA12 THR 415 HB -0.00 0.03 0.12 -0.04 4.32 4.43 2kqcA12 THR 415 HG23 0.01 0.05 -0.09 -0.04 1.22 1.14 2kqcA12 ASP 416 H -0.02 0.40 -0.36 -0.55 8.40 7.87 2kqcA12 ASP 416 HA -0.01 0.17 0.78 -0.75 4.63 4.81 2kqcA12 ASP 416 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 2kqcA12 ASP 416 HB3 -0.02 0.05 0.16 -0.04 2.70 2.85 2kqcA12 ASP 417 H -0.02 0.10 -0.30 -0.55 8.40 7.63 2kqcA12 ASP 417 HA -0.02 0.02 0.29 -0.75 4.63 4.17 2kqcA12 ASP 417 HB2 -0.02 -0.10 -0.31 -0.04 2.71 2.24 2kqcA12 ASP 417 HB3 -0.02 0.16 0.46 -0.04 2.70 3.26 2kqcA12 ARG 418 H -0.03 -0.02 0.01 -0.55 8.46 7.87 2kqcA12 ARG 418 HA -0.07 0.24 0.65 -0.75 4.34 4.41 2kqcA12 ARG 418 HB2 -0.04 -0.10 -0.07 -0.04 1.90 1.65 2kqcA12 ARG 418 HB3 -0.08 0.01 -0.13 -0.04 1.80 1.56 2kqcA12 ARG 418 HG2 -0.05 -0.19 -0.41 -0.04 1.67 0.98 2kqcA12 ARG 418 HG3 -0.04 0.11 -0.06 -0.04 1.67 1.64 2kqcA12 ARG 418 HD2 -0.08 0.06 -0.32 -0.04 3.22 2.84 2kqcA12 ARG 418 HD3 -0.15 0.06 -0.30 -0.04 3.22 2.80 2kqcA12 PRO 419 HA -0.00 0.14 0.58 -0.51 4.44 4.65 2kqcA12 PRO 419 HB2 0.11 0.04 0.14 -0.04 2.28 2.52 2kqcA12 PRO 419 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2kqcA12 PRO 419 HG2 0.06 -0.07 0.19 -0.04 2.03 2.17 2kqcA12 PRO 419 HG3 -0.13 0.04 0.15 -0.04 2.03 2.05 2kqcA12 PRO 419 HD2 -0.13 0.06 0.26 -0.04 3.68 3.84 2kqcA12 PRO 419 HD3 -0.15 0.18 0.27 -0.04 3.65 3.91 2kqcA12 GLU 420 H 0.20 0.12 0.06 -0.55 8.60 8.43 2kqcA12 GLU 420 HA -0.03 -0.05 0.37 -0.75 4.29 3.82 2kqcA12 GLU 420 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 2kqcA12 GLU 420 HB3 -0.01 0.23 0.33 -0.04 1.99 2.50 2kqcA12 GLU 420 HG2 0.01 0.08 -0.38 -0.04 2.34 2.00 2kqcA12 GLU 420 HG3 0.03 -0.12 -0.15 -0.04 2.34 2.06 2kqcA12 CYS 421 H -0.18 0.33 0.20 -0.55 8.50 8.30 2kqcA12 CYS 421 HA -0.35 0.01 0.41 -0.75 4.58 3.89 2kqcA12 CYS 421 HB2 -0.37 0.00 -0.01 -0.04 2.97 2.56 2kqcA12 CYS 421 HB3 -0.59 0.20 0.09 -0.04 2.97 2.63 2kqcA12 PRO 422 HA -0.14 0.16 0.42 -0.51 4.44 4.37 2kqcA12 PRO 422 HB2 -0.32 0.03 0.00 -0.04 2.28 1.95 2kqcA12 PRO 422 HB3 -0.24 0.06 0.11 -0.04 2.02 1.91 2kqcA12 PRO 422 HG2 -0.81 -0.07 0.14 -0.04 2.03 1.24 2kqcA12 PRO 422 HG3 -0.43 0.06 0.10 -0.04 2.03 1.72 2kqcA12 PRO 422 HD2 -0.38 0.03 0.23 -0.04 3.68 3.52 2kqcA12 PRO 422 HD3 -0.52 0.18 0.22 -0.04 3.65 3.49 2kqcA12 TYR 423 H -0.57 0.07 -0.04 -0.55 8.29 7.20 2kqcA12 TYR 423 HA 0.03 0.03 0.22 -0.75 4.56 4.08 2kqcA12 TYR 423 HB2 0.15 -0.01 -0.07 -0.04 3.06 3.09 2kqcA12 TYR 423 HB3 0.07 0.08 -0.36 -0.04 2.98 2.73 2kqcA12 TYR 423 HD2 0.03 0.05 0.02 -0.04 7.15 7.21 2kqcA12 TYR 423 HE2 -0.14 -0.00 0.01 -0.04 6.85 6.67 2kqcA12 GLY 424 H 0.15 -0.00 -0.66 -0.55 8.43 7.38 2kqcA12 GLY 424 HA2 0.10 0.02 0.23 -0.51 4.01 3.84 2kqcA12 GLY 424 HA3 0.08 0.12 0.40 -0.51 4.01 4.10 2kqcA12 PRO 425 HA 0.09 0.09 0.44 -0.51 4.44 4.56 2kqcA12 PRO 425 HB2 0.05 0.01 -0.00 -0.04 2.28 2.30 2kqcA12 PRO 425 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 2kqcA12 PRO 425 HG2 0.06 0.02 0.12 -0.04 2.03 2.19 2kqcA12 PRO 425 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2kqcA12 PRO 425 HD2 0.08 0.28 0.32 -0.04 3.68 4.32 2kqcA12 PRO 425 HD3 0.06 0.08 0.18 -0.04 3.65 3.93 2kqcA12 SER 426 H 0.12 0.39 -0.18 -0.55 8.46 8.25 2kqcA12 SER 426 HA 0.08 0.13 0.59 -0.75 4.49 4.54 2kqcA12 SER 426 HB2 0.14 0.00 0.20 -0.04 3.95 4.24 2kqcA12 SER 426 HB3 0.08 -0.03 0.10 -0.04 3.93 4.04 2kqcA12 CYS 427 H 0.10 0.43 -0.66 -0.55 8.50 7.81 2kqcA12 CYS 427 HA -0.18 0.05 0.76 -0.75 4.58 4.46 2kqcA12 CYS 427 HB2 0.37 0.02 -0.21 -0.04 2.97 3.11 2kqcA12 CYS 427 HB3 0.05 0.10 0.11 -0.04 2.97 3.18 2kqcA12 TYR 428 H -0.32 0.20 0.02 -0.55 8.29 7.64 2kqcA12 TYR 428 HA -0.09 0.22 0.67 -0.75 4.56 4.61 2kqcA12 TYR 428 HB2 -0.08 0.00 0.13 -0.04 3.06 3.07 2kqcA12 TYR 428 HB3 -0.09 0.02 -0.05 -0.04 2.98 2.82 2kqcA12 TYR 428 HD2 -0.13 0.05 0.04 -0.04 7.15 7.07 2kqcA12 TYR 428 HE2 -0.11 -0.00 -0.01 -0.04 6.85 6.69 2kqcA12 ARG 429 H -0.37 0.13 -0.42 -0.55 8.46 7.26 2kqcA12 ARG 429 HA -0.25 0.20 0.89 -0.75 4.34 4.43 2kqcA12 ARG 429 HB2 -0.33 -0.03 -0.02 -0.04 1.90 1.48 2kqcA12 ARG 429 HB3 -0.71 0.02 -0.08 -0.04 1.80 0.98 2kqcA12 ARG 429 HG2 -0.67 -0.04 -0.01 -0.04 1.67 0.91 2kqcA12 ARG 429 HG3 -0.33 0.04 -0.03 -0.04 1.67 1.31 2kqcA12 ARG 429 HD2 -0.76 0.01 -0.03 -0.04 3.22 2.39 2kqcA12 ARG 429 HD3 -0.67 -0.06 -0.08 -0.04 3.22 2.36 2kqcA12 LYS 430 H -0.08 0.18 0.01 -0.55 8.42 7.98 2kqcA12 LYS 430 HA 0.02 0.19 0.85 -0.75 4.32 4.63 2kqcA12 LYS 430 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 2kqcA12 LYS 430 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 2kqcA12 LYS 430 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 2kqcA12 LYS 430 HG3 -0.04 0.08 -0.52 -0.04 1.46 0.95 2kqcA12 LYS 430 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.52 2kqcA12 LYS 430 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 2kqcA12 LYS 430 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 2kqcA12 LYS 430 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2kqcA12 ASN 431 H 0.09 0.12 0.02 -0.55 8.53 8.22 2kqcA12 ASN 431 HA 0.03 0.28 0.84 -0.75 4.76 5.15 2kqcA12 ASN 431 HB2 0.07 0.00 0.08 -0.04 2.88 3.00 2kqcA12 ASN 431 HB3 0.09 -0.20 0.06 -0.04 2.79 2.70 2kqcA12 ASN 431 HD21 0.04 -0.05 0.03 -0.04 7.03 7.01 2kqcA12 ASN 431 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 2kqcA12 PRO 432 HA 0.04 0.18 0.46 -0.51 4.44 4.61 2kqcA12 PRO 432 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 2kqcA12 PRO 432 HB3 0.02 0.08 0.10 -0.04 2.02 2.19 2kqcA12 PRO 432 HG2 0.03 -0.02 0.14 -0.04 2.03 2.14 2kqcA12 PRO 432 HG3 0.02 0.11 0.11 -0.04 2.03 2.22 2kqcA12 PRO 432 HD2 0.04 0.05 0.26 -0.04 3.68 3.99 2kqcA12 PRO 432 HD3 0.03 0.24 0.23 -0.04 3.65 4.10 2kqcA12 GLN 433 H 0.06 0.13 0.00 -0.55 8.47 8.12 2kqcA12 GLN 433 HA 0.03 0.20 0.57 -0.75 4.36 4.41 2kqcA12 GLN 433 HB2 0.03 0.07 0.07 -0.04 2.15 2.27 2kqcA12 GLN 433 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2kqcA12 GLN 433 HG2 0.06 0.05 -0.00 -0.04 2.40 2.47 2kqcA12 GLN 433 HG3 0.09 -0.13 0.03 -0.04 2.39 2.34 2kqcA12 GLN 433 HE21 0.04 0.03 -0.05 -0.04 6.97 6.95 2kqcA12 GLN 433 HE22 0.12 0.02 -0.11 -0.04 7.69 7.68 2kqcA12 HIS 434 H 0.18 -0.00 -0.40 -0.55 8.41 7.64 2kqcA12 HIS 434 HA 0.19 0.08 0.44 -0.75 4.63 4.58 2kqcA12 HIS 434 HB2 0.10 -0.04 0.07 -0.04 3.26 3.34 2kqcA12 HIS 434 HB3 0.09 -0.00 0.10 -0.04 3.20 3.34 2kqcA12 HIS 434 HD2 0.13 0.12 -0.09 -0.04 6.97 7.09 2kqcA12 HIS 434 HE1 0.10 -0.04 0.01 -0.04 7.75 7.78 2kqcA12 LYS 435 H 0.13 0.25 -0.15 -0.55 8.42 8.10 2kqcA12 LYS 435 HA 0.05 0.13 0.37 -0.75 4.32 4.12 2kqcA12 LYS 435 HB2 0.05 0.06 0.08 -0.04 1.87 2.02 2kqcA12 LYS 435 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 2kqcA12 LYS 435 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2kqcA12 LYS 435 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 2kqcA12 LYS 435 HD2 0.09 0.25 0.09 -0.04 1.69 2.08 2kqcA12 LYS 435 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 2kqcA12 LYS 435 HE2 0.18 0.03 -0.18 -0.04 2.99 2.98 2kqcA12 LYS 435 HE3 0.31 -0.26 0.03 -0.04 2.99 3.03 2kqcA12 ILE 436 H 0.01 0.00 -0.77 -0.55 8.25 6.93 2kqcA12 ILE 436 HA -0.03 0.20 0.77 -0.75 4.18 4.36 2kqcA12 ILE 436 HB -0.01 -0.04 -0.00 -0.04 1.89 1.79 2kqcA12 ILE 436 HG12 -0.05 0.02 0.06 -0.04 1.49 1.48 2kqcA12 ILE 436 HG13 -0.03 -0.06 -0.01 -0.04 1.21 1.07 2kqcA12 ILE 436 HG23 -0.00 0.10 0.09 -0.04 0.93 1.08 2kqcA12 ILE 436 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.59 2kqcA12 GLU 437 H -0.09 0.32 -0.00 -0.55 8.60 8.29 2kqcA12 GLU 437 HA -0.29 0.11 0.75 -0.75 4.29 4.11 2kqcA12 GLU 437 HB2 -0.12 0.20 0.22 -0.04 2.09 2.35 2kqcA12 GLU 437 HB3 -0.85 -0.07 -0.00 -0.04 1.99 1.02 2kqcA12 GLU 437 HG2 -0.22 0.04 0.05 -0.04 2.34 2.17 2kqcA12 GLU 437 HG3 -0.09 -0.03 0.00 -0.04 2.34 2.17 2kqcA12 TYR 438 H -0.15 0.56 0.14 -0.55 8.29 8.29 2kqcA12 TYR 438 HA -0.13 0.06 0.89 -0.75 4.56 4.62 2kqcA12 TYR 438 HB2 -0.42 0.03 0.10 -0.04 3.06 2.73 2kqcA12 TYR 438 HB3 -0.25 -0.06 0.06 -0.04 2.98 2.69 2kqcA12 TYR 438 HD2 -0.04 -0.13 -0.06 -0.04 7.15 6.88 2kqcA12 TYR 438 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 2kqcA12 ARG 439 H -0.05 0.02 0.06 -0.55 8.46 7.93 2kqcA12 ARG 439 HA 0.02 0.30 0.72 -0.75 4.34 4.62 2kqcA12 ARG 439 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 2kqcA12 ARG 439 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 2kqcA12 ARG 439 HG2 -0.04 -0.09 -0.19 -0.04 1.67 1.31 2kqcA12 ARG 439 HG3 -0.04 -0.08 -0.24 -0.04 1.67 1.26 2kqcA12 ARG 439 HD2 -0.00 -0.09 -0.17 -0.04 3.22 2.91 2kqcA12 ARG 439 HD3 -0.02 -0.04 -0.17 -0.04 3.22 2.95 2kqcA12 HIS 440 H 0.12 0.16 0.01 -0.55 8.41 8.15 2kqcA12 HIS 440 HA 0.04 0.17 0.72 -0.75 4.63 4.81 2kqcA12 HIS 440 HB2 0.03 -0.02 0.10 -0.04 3.26 3.34 2kqcA12 HIS 440 HB3 0.05 0.10 0.12 -0.04 3.20 3.42 2kqcA12 HIS 440 HD2 0.14 0.13 -0.02 -0.04 6.97 7.17 2kqcA12 HIS 440 HE1 -0.17 0.08 -0.17 -0.04 7.75 7.43 2kqcA12 ASN 441 H 0.02 0.25 -0.04 -0.55 8.53 8.22 2kqcA12 ASN 441 HA 0.04 0.11 0.36 -0.75 4.76 4.52 2kqcA12 ASN 441 HB2 0.03 -0.10 0.18 -0.04 2.88 2.95 2kqcA12 ASN 441 HB3 0.06 0.30 -0.11 -0.04 2.79 3.00 2kqcA12 ASN 441 HD21 0.08 0.08 -0.25 -0.04 7.03 6.91 2kqcA12 ASN 441 HD22 0.05 0.08 -0.09 -0.04 7.74 7.74 2kqcA12 THR 442 H 0.02 0.10 0.08 -0.55 8.28 7.93 2kqcA12 THR 442 HA 0.00 0.13 0.46 -0.75 4.39 4.23 2kqcA12 THR 442 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 2kqcA12 THR 442 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 2kqcA12 LEU 443 H 0.01 0.05 0.12 -0.55 8.37 8.00 2kqcA12 LEU 443 HA 0.01 0.17 0.77 -0.75 4.35 4.54 2kqcA12 LEU 443 HB2 0.01 -0.09 0.15 -0.04 1.64 1.67 2kqcA12 LEU 443 HB3 0.01 0.14 0.02 -0.04 1.64 1.77 2kqcA12 LEU 443 HG 0.01 0.06 0.07 -0.04 1.64 1.73 2kqcA12 LEU 443 HD13 0.01 -0.06 -0.08 -0.04 0.93 0.77 2kqcA12 LEU 443 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 2kqcA12 PRO 444 HA 0.00 0.15 0.43 -0.51 4.44 4.51 2kqcA12 PRO 444 HB2 0.00 -0.25 0.10 -0.04 2.28 2.09 2kqcA12 PRO 444 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 2kqcA12 PRO 444 HG2 0.00 -0.01 -0.11 -0.04 2.03 1.87 2kqcA12 PRO 444 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 2kqcA12 PRO 444 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 2kqcA12 PRO 444 HD3 0.00 0.21 0.26 -0.04 3.65 4.09 2kqcA12 VAL 445 H -0.00 0.14 0.03 -0.55 8.24 7.86 2kqcA12 VAL 445 HA 0.00 0.22 0.79 -0.75 4.13 4.39 2kqcA12 VAL 445 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 2kqcA12 VAL 445 HG13 -0.00 0.00 0.13 -0.04 0.97 1.06 2kqcA12 VAL 445 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 2kqcA12 ARG 446 H 0.00 0.08 -0.31 -0.55 8.46 7.67 2kqcA12 ARG 446 HA 0.00 0.15 0.44 -0.75 4.34 4.18 2kqcA12 ARG 446 HB2 -0.00 0.24 -0.01 -0.04 1.90 2.09 2kqcA12 ARG 446 HB3 -0.00 -0.15 -0.12 -0.04 1.80 1.48 2kqcA12 ARG 446 HG2 -0.00 -0.00 -0.04 -0.04 1.67 1.59 2kqcA12 ARG 446 HG3 -0.00 -0.02 -0.29 -0.04 1.67 1.32 2kqcA12 ARG 446 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2kqcA12 ARG 446 HD3 -0.00 0.07 0.12 -0.04 3.22 3.37 2kqcA12 ASN 447 H 0.00 0.07 0.03 -0.55 8.53 8.09 2kqcA12 ASN 447 HA 0.00 0.16 0.77 -0.75 4.76 4.93 2kqcA12 ASN 447 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 2kqcA12 ASN 447 HB3 0.00 0.02 0.26 -0.04 2.79 3.03 2kqcA12 ASN 447 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2kqcA12 ASN 447 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2kqcA12 VAL 448 H 0.00 0.32 -0.18 -0.55 8.24 7.83 2kqcA12 VAL 448 HA 0.00 0.19 0.79 -0.75 4.13 4.36 2kqcA12 VAL 448 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2kqcA12 VAL 448 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 2kqcA12 VAL 448 HG23 0.00 -0.01 -0.39 -0.04 0.95 0.51 2kqcA12 LEU 449 H 0.00 0.15 -0.08 -0.55 8.37 7.90 2kqcA12 LEU 449 HA 0.00 0.01 0.29 -0.75 4.35 3.90 2kqcA12 LEU 449 HB2 0.00 -0.03 -0.09 -0.04 1.64 1.48 2kqcA12 LEU 449 HB3 0.00 0.24 -0.21 -0.04 1.64 1.63 2kqcA12 LEU 449 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 2kqcA12 LEU 449 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2kqcA12 LEU 449 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 2kqcA12 ASP 450 H 0.00 -0.00 -0.09 -0.55 8.40 7.77 2kqcA12 ASP 450 HA 0.00 -0.01 0.28 -0.75 4.63 4.14 2kqcA12 ASP 450 HB2 0.00 0.17 -0.37 -0.04 2.71 2.47 2kqcA12 ASP 450 HB3 0.00 0.00 0.19 -0.04 2.70 2.85 2kqcA12 GLU 451 H 0.00 -0.02 -0.31 -0.55 8.60 7.73 2kqcA12 GLU 451 HA 0.00 0.23 0.64 -0.75 4.29 4.41 2kqcA12 GLU 451 HB2 0.00 0.01 -0.06 -0.04 2.09 2.00 2kqcA12 GLU 451 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 2kqcA12 GLU 451 HG2 0.00 0.05 -0.11 -0.04 2.34 2.24 2kqcA12 GLU 451 HG3 0.00 0.34 -0.32 -0.04 2.34 2.32