============================================================================= 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 2.079 2.680 6.602 -99.200 -91.000 TYR 24 0.840 -0.420 9.781 6.190 -99.200 -91.000 HIS 30 0.900 2.087 2.263 -0.097 -99.200 -91.000 TYR 34 0.840 5.539 -2.482 -0.078 -99.200 -91.000 HIS 36 0.900 -2.585 -0.693 0.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqeA1 GLY 405 H 0.00 0.02 0.05 -0.55 8.43 7.96 2kqeA1 GLY 405 HA2 0.00 -0.00 0.12 -0.51 4.01 3.62 2kqeA1 GLY 405 HA3 0.00 -0.11 0.18 -0.51 4.01 3.57 2kqeA1 GLY 406 H 0.00 0.05 -0.03 -0.55 8.43 7.91 2kqeA1 GLY 406 HA2 0.00 -0.04 0.32 -0.51 4.01 3.79 2kqeA1 GLY 406 HA3 0.00 0.23 0.81 -0.51 4.01 4.55 2kqeA1 VAL 407 H 0.00 0.14 0.06 -0.55 8.24 7.88 2kqeA1 VAL 407 HA 0.00 0.27 0.88 -0.75 4.13 4.53 2kqeA1 VAL 407 HB 0.00 -0.02 0.18 -0.04 2.12 2.24 2kqeA1 VAL 407 HG13 0.00 0.02 0.10 -0.04 0.97 1.05 2kqeA1 VAL 407 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 2kqeA1 GLN 408 H 0.00 0.18 -0.24 -0.55 8.47 7.86 2kqeA1 GLN 408 HA 0.00 0.25 0.85 -0.75 4.36 4.71 2kqeA1 GLN 408 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 2kqeA1 GLN 408 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 2kqeA1 GLN 408 HG2 0.00 0.04 -0.04 -0.04 2.40 2.37 2kqeA1 GLN 408 HG3 0.00 0.14 -0.14 -0.04 2.39 2.36 2kqeA1 GLN 408 HE21 0.00 0.07 -0.05 -0.04 6.97 6.95 2kqeA1 GLN 408 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2kqeA1 ILE 409 H 0.01 0.19 0.03 -0.55 8.25 7.92 2kqeA1 ILE 409 HA 0.01 0.21 0.84 -0.75 4.18 4.49 2kqeA1 ILE 409 HB 0.01 0.03 0.16 -0.04 1.89 2.05 2kqeA1 ILE 409 HG12 0.01 0.05 -0.07 -0.04 1.49 1.44 2kqeA1 ILE 409 HG13 0.01 -0.06 -0.51 -0.04 1.21 0.61 2kqeA1 ILE 409 HG23 0.01 -0.00 0.05 -0.04 0.93 0.95 2kqeA1 ILE 409 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2kqeA1 VAL 410 H 0.00 0.22 -0.31 -0.55 8.24 7.61 2kqeA1 VAL 410 HA 0.00 0.19 0.64 -0.75 4.13 4.21 2kqeA1 VAL 410 HB 0.00 0.06 0.13 -0.04 2.12 2.27 2kqeA1 VAL 410 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 2kqeA1 VAL 410 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 2kqeA1 GLY 411 H 0.01 0.39 -0.38 -0.55 8.43 7.90 2kqeA1 GLY 411 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 2kqeA1 GLY 411 HA3 0.00 0.20 0.69 -0.51 4.01 4.39 2kqeA1 GLN 412 H 0.01 0.12 -0.23 -0.55 8.47 7.82 2kqeA1 GLN 412 HA 0.01 0.05 0.35 -0.75 4.36 4.02 2kqeA1 GLN 412 HB2 0.02 0.06 0.29 -0.04 2.15 2.47 2kqeA1 GLN 412 HB3 0.02 0.01 0.04 -0.04 2.02 2.06 2kqeA1 GLN 412 HG2 0.02 0.02 -0.09 -0.04 2.40 2.31 2kqeA1 GLN 412 HG3 0.01 -0.29 -0.58 -0.04 2.39 1.49 2kqeA1 GLN 412 HE21 0.01 0.46 0.07 -0.04 6.97 7.47 2kqeA1 GLN 412 HE22 0.01 0.07 0.01 -0.04 7.69 7.73 2kqeA1 ASP 413 H 0.01 0.57 0.13 -0.55 8.40 8.56 2kqeA1 ASP 413 HA 0.01 0.06 0.31 -0.75 4.63 4.26 2kqeA1 ASP 413 HB2 0.02 0.15 -0.35 -0.04 2.71 2.49 2kqeA1 ASP 413 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 2kqeA1 GLU 414 H 0.00 0.10 0.00 -0.55 8.60 8.17 2kqeA1 GLU 414 HA -0.00 -0.01 0.35 -0.75 4.29 3.88 2kqeA1 GLU 414 HB2 0.00 -0.06 -0.33 -0.04 2.09 1.66 2kqeA1 GLU 414 HB3 -0.00 0.14 0.25 -0.04 1.99 2.34 2kqeA1 GLU 414 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 2kqeA1 GLU 414 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.33 2kqeA1 THR 415 H 0.00 0.13 -0.08 -0.55 8.28 7.78 2kqeA1 THR 415 HA -0.01 0.26 0.78 -0.75 4.39 4.67 2kqeA1 THR 415 HB -0.00 0.03 0.18 -0.04 4.32 4.49 2kqeA1 THR 415 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 2kqeA1 ASP 416 H -0.01 0.22 -0.22 -0.55 8.40 7.85 2kqeA1 ASP 416 HA -0.01 0.17 0.71 -0.75 4.63 4.74 2kqeA1 ASP 416 HB2 -0.01 -0.04 0.00 -0.04 2.71 2.62 2kqeA1 ASP 416 HB3 -0.01 0.02 0.03 -0.04 2.70 2.69 2kqeA1 ASP 417 H -0.02 0.08 -0.07 -0.55 8.40 7.84 2kqeA1 ASP 417 HA -0.03 0.21 0.80 -0.75 4.63 4.86 2kqeA1 ASP 417 HB2 -0.02 -0.08 0.00 -0.04 2.71 2.56 2kqeA1 ASP 417 HB3 -0.03 0.05 0.19 -0.04 2.70 2.87 2kqeA1 ARG 418 H -0.03 0.23 -0.40 -0.55 8.46 7.71 2kqeA1 ARG 418 HA -0.08 0.33 0.83 -0.75 4.34 4.65 2kqeA1 ARG 418 HB2 -0.03 -0.01 -0.16 -0.04 1.90 1.66 2kqeA1 ARG 418 HB3 -0.06 -0.05 -0.40 -0.04 1.80 1.25 2kqeA1 ARG 418 HG2 -0.04 -0.22 -0.73 -0.04 1.67 0.63 2kqeA1 ARG 418 HG3 -0.03 -0.10 -0.16 -0.04 1.67 1.35 2kqeA1 ARG 418 HD2 -0.06 0.10 -0.38 -0.04 3.22 2.84 2kqeA1 ARG 418 HD3 -0.09 0.23 -0.23 -0.04 3.22 3.09 2kqeA1 PRO 419 HA -0.01 0.11 0.47 -0.51 4.44 4.49 2kqeA1 PRO 419 HB2 0.08 0.00 0.14 -0.04 2.28 2.46 2kqeA1 PRO 419 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 2kqeA1 PRO 419 HG2 -0.06 -0.16 0.18 -0.04 2.03 1.96 2kqeA1 PRO 419 HG3 -0.23 0.04 0.14 -0.04 2.03 1.94 2kqeA1 PRO 419 HD2 -0.16 0.10 0.24 -0.04 3.68 3.83 2kqeA1 PRO 419 HD3 -0.15 0.18 0.24 -0.04 3.65 3.88 2kqeA1 GLU 420 H 0.19 0.12 0.02 -0.55 8.60 8.38 2kqeA1 GLU 420 HA -0.03 0.07 0.39 -0.75 4.29 3.96 2kqeA1 GLU 420 HB2 -0.02 0.04 -0.03 -0.04 2.09 2.04 2kqeA1 GLU 420 HB3 -0.00 0.26 0.11 -0.04 1.99 2.32 2kqeA1 GLU 420 HG2 0.01 0.03 -0.31 -0.04 2.34 2.03 2kqeA1 GLU 420 HG3 0.04 -0.09 -0.02 -0.04 2.34 2.23 2kqeA1 CYS 421 H -0.18 0.54 0.23 -0.55 8.50 8.54 2kqeA1 CYS 421 HA -0.39 0.03 0.41 -0.75 4.58 3.87 2kqeA1 CYS 421 HB2 -0.51 0.02 -0.06 -0.04 2.97 2.38 2kqeA1 CYS 421 HB3 -0.40 0.05 0.02 -0.04 2.97 2.60 2kqeA1 PRO 422 HA -0.13 0.15 0.39 -0.51 4.44 4.33 2kqeA1 PRO 422 HB2 -0.32 0.03 -0.01 -0.04 2.28 1.94 2kqeA1 PRO 422 HB3 -0.23 0.05 0.11 -0.04 2.02 1.91 2kqeA1 PRO 422 HG2 -0.96 -0.05 0.11 -0.04 2.03 1.09 2kqeA1 PRO 422 HG3 -0.47 0.05 0.09 -0.04 2.03 1.66 2kqeA1 PRO 422 HD2 -0.49 0.02 0.23 -0.04 3.68 3.40 2kqeA1 PRO 422 HD3 -0.52 0.20 0.22 -0.04 3.65 3.51 2kqeA1 TYR 423 H -0.38 0.04 -0.13 -0.55 8.29 7.27 2kqeA1 TYR 423 HA 0.04 0.05 0.31 -0.75 4.56 4.20 2kqeA1 TYR 423 HB2 0.16 -0.03 -0.00 -0.04 3.06 3.14 2kqeA1 TYR 423 HB3 0.09 0.09 -0.21 -0.04 2.98 2.91 2kqeA1 TYR 423 HD2 0.03 0.05 -0.00 -0.04 7.15 7.18 2kqeA1 TYR 423 HE2 -0.07 0.00 -0.01 -0.04 6.85 6.74 2kqeA1 GLY 424 H 0.23 -0.03 -0.34 -0.55 8.43 7.75 2kqeA1 GLY 424 HA2 0.13 0.09 0.27 -0.51 4.01 3.99 2kqeA1 GLY 424 HA3 0.11 0.17 0.58 -0.51 4.01 4.36 2kqeA1 PRO 425 HA 0.08 0.07 0.42 -0.51 4.44 4.51 2kqeA1 PRO 425 HB2 0.04 0.01 -0.01 -0.04 2.28 2.29 2kqeA1 PRO 425 HB3 0.05 0.02 0.11 -0.04 2.02 2.17 2kqeA1 PRO 425 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 2kqeA1 PRO 425 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 2kqeA1 PRO 425 HD2 0.08 0.25 0.31 -0.04 3.68 4.29 2kqeA1 PRO 425 HD3 0.08 0.16 0.22 -0.04 3.65 4.06 2kqeA1 SER 426 H 0.09 0.25 -0.25 -0.55 8.46 8.01 2kqeA1 SER 426 HA 0.04 0.12 0.47 -0.75 4.49 4.37 2kqeA1 SER 426 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 2kqeA1 SER 426 HB3 0.07 0.02 0.15 -0.04 3.93 4.13 2kqeA1 CYS 427 H 0.05 0.47 -0.67 -0.55 8.50 7.80 2kqeA1 CYS 427 HA -0.02 0.01 0.60 -0.75 4.58 4.42 2kqeA1 CYS 427 HB2 0.26 0.23 -0.07 -0.04 2.97 3.35 2kqeA1 CYS 427 HB3 -0.06 0.06 0.14 -0.04 2.97 3.06 2kqeA1 TYR 428 H -0.05 0.23 0.09 -0.55 8.29 8.00 2kqeA1 TYR 428 HA -0.08 0.13 0.39 -0.75 4.56 4.24 2kqeA1 TYR 428 HB2 -0.09 0.01 0.07 -0.04 3.06 3.00 2kqeA1 TYR 428 HB3 -0.16 0.04 0.08 -0.04 2.98 2.90 2kqeA1 TYR 428 HD2 -0.19 0.01 0.02 -0.04 7.15 6.95 2kqeA1 TYR 428 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.67 2kqeA1 ARG 429 H -0.37 0.02 -0.43 -0.55 8.46 7.13 2kqeA1 ARG 429 HA -0.65 0.15 0.76 -0.75 4.34 3.86 2kqeA1 ARG 429 HB2 -0.36 -0.02 -0.00 -0.04 1.90 1.47 2kqeA1 ARG 429 HB3 -0.61 0.00 -0.02 -0.04 1.80 1.13 2kqeA1 ARG 429 HG2 -0.29 -0.03 0.02 -0.04 1.67 1.34 2kqeA1 ARG 429 HG3 -0.43 -0.03 -0.15 -0.04 1.67 1.02 2kqeA1 ARG 429 HD2 -0.14 0.02 -0.02 -0.04 3.22 3.04 2kqeA1 ARG 429 HD3 -0.44 -0.00 -0.02 -0.04 3.22 2.72 2kqeA1 LYS 430 H -0.18 0.16 0.02 -0.55 8.42 7.86 2kqeA1 LYS 430 HA -0.00 0.21 0.83 -0.75 4.32 4.60 2kqeA1 LYS 430 HB2 -0.07 0.05 -0.16 -0.04 1.87 1.65 2kqeA1 LYS 430 HB3 -0.04 -0.03 0.20 -0.04 1.79 1.88 2kqeA1 LYS 430 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2kqeA1 LYS 430 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.41 2kqeA1 LYS 430 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 2kqeA1 LYS 430 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2kqeA1 LYS 430 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.84 2kqeA1 LYS 430 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2kqeA1 ASN 431 H 0.08 0.13 -0.05 -0.55 8.53 8.14 2kqeA1 ASN 431 HA 0.02 0.26 0.82 -0.75 4.76 5.10 2kqeA1 ASN 431 HB2 0.10 -0.02 0.06 -0.04 2.88 2.97 2kqeA1 ASN 431 HB3 0.07 -0.11 0.07 -0.04 2.79 2.78 2kqeA1 ASN 431 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2kqeA1 ASN 431 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 2kqeA1 PRO 432 HA 0.03 0.19 0.48 -0.51 4.44 4.63 2kqeA1 PRO 432 HB2 0.02 0.07 0.03 -0.04 2.28 2.36 2kqeA1 PRO 432 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2kqeA1 PRO 432 HG2 0.03 -0.04 0.16 -0.04 2.03 2.14 2kqeA1 PRO 432 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 2kqeA1 PRO 432 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 2kqeA1 PRO 432 HD3 0.02 0.23 0.23 -0.04 3.65 4.10 2kqeA1 GLN 433 H 0.05 0.16 0.04 -0.55 8.47 8.18 2kqeA1 GLN 433 HA 0.02 0.16 0.49 -0.75 4.36 4.28 2kqeA1 GLN 433 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 2kqeA1 GLN 433 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2kqeA1 GLN 433 HG2 0.05 0.05 0.00 -0.04 2.40 2.47 2kqeA1 GLN 433 HG3 0.08 -0.13 0.04 -0.04 2.39 2.34 2kqeA1 GLN 433 HE21 0.04 0.04 -0.06 -0.04 6.97 6.95 2kqeA1 GLN 433 HE22 0.12 0.01 -0.13 -0.04 7.69 7.66 2kqeA1 HIS 434 H 0.17 0.03 -0.53 -0.55 8.41 7.53 2kqeA1 HIS 434 HA 0.18 0.08 0.44 -0.75 4.63 4.57 2kqeA1 HIS 434 HB2 0.10 -0.04 0.02 -0.04 3.26 3.30 2kqeA1 HIS 434 HB3 0.08 0.02 0.02 -0.04 3.20 3.28 2kqeA1 HIS 434 HD2 0.15 0.14 -0.13 -0.04 6.97 7.09 2kqeA1 HIS 434 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 2kqeA1 LYS 435 H 0.09 0.25 -0.27 -0.55 8.42 7.94 2kqeA1 LYS 435 HA 0.06 0.10 0.48 -0.75 4.32 4.21 2kqeA1 LYS 435 HB2 0.04 0.08 0.13 -0.04 1.87 2.08 2kqeA1 LYS 435 HB3 0.03 0.03 0.02 -0.04 1.79 1.83 2kqeA1 LYS 435 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 2kqeA1 LYS 435 HG3 0.07 0.00 0.03 -0.04 1.46 1.52 2kqeA1 LYS 435 HD2 0.12 -0.06 0.02 -0.04 1.69 1.73 2kqeA1 LYS 435 HD3 0.04 0.01 -0.01 -0.04 1.68 1.69 2kqeA1 LYS 435 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 2kqeA1 LYS 435 HE3 0.10 -0.03 0.09 -0.04 2.99 3.11 2kqeA1 ILE 436 H -0.00 0.00 -0.44 -0.55 8.25 7.26 2kqeA1 ILE 436 HA -0.03 0.21 0.73 -0.75 4.18 4.33 2kqeA1 ILE 436 HB -0.01 0.00 0.03 -0.04 1.89 1.87 2kqeA1 ILE 436 HG12 -0.05 0.05 0.02 -0.04 1.49 1.47 2kqeA1 ILE 436 HG13 -0.03 -0.06 -0.00 -0.04 1.21 1.08 2kqeA1 ILE 436 HG23 -0.00 0.09 0.13 -0.04 0.93 1.10 2kqeA1 ILE 436 HD13 -0.05 0.00 -0.18 -0.04 0.88 0.61 2kqeA1 GLU 437 H -0.07 0.40 0.01 -0.55 8.60 8.40 2kqeA1 GLU 437 HA -0.26 0.06 0.54 -0.75 4.29 3.87 2kqeA1 GLU 437 HB2 -0.07 0.16 0.21 -0.04 2.09 2.35 2kqeA1 GLU 437 HB3 -0.71 -0.06 -0.03 -0.04 1.99 1.15 2kqeA1 GLU 437 HG2 -0.11 -0.02 0.03 -0.04 2.34 2.21 2kqeA1 GLU 437 HG3 -0.08 -0.08 0.01 -0.04 2.34 2.15 2kqeA1 TYR 438 H -0.12 0.33 -0.08 -0.55 8.29 7.87 2kqeA1 TYR 438 HA -0.13 0.10 0.80 -0.75 4.56 4.58 2kqeA1 TYR 438 HB2 -0.40 0.09 0.02 -0.04 3.06 2.72 2kqeA1 TYR 438 HB3 -0.25 -0.10 -0.02 -0.04 2.98 2.58 2kqeA1 TYR 438 HD2 -0.06 -0.08 -0.08 -0.04 7.15 6.88 2kqeA1 TYR 438 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2kqeA1 ARG 439 H -0.06 0.01 0.03 -0.55 8.46 7.88 2kqeA1 ARG 439 HA -0.06 0.28 0.83 -0.75 4.34 4.64 2kqeA1 ARG 439 HB2 -0.01 -0.01 0.00 -0.04 1.90 1.83 2kqeA1 ARG 439 HB3 -0.04 0.06 -0.23 -0.04 1.80 1.55 2kqeA1 ARG 439 HG2 -0.03 -0.05 -0.70 -0.04 1.67 0.85 2kqeA1 ARG 439 HG3 -0.05 -0.13 -0.25 -0.04 1.67 1.20 2kqeA1 ARG 439 HD2 -0.01 0.03 -0.19 -0.04 3.22 3.01 2kqeA1 ARG 439 HD3 -0.01 0.05 -0.13 -0.04 3.22 3.09 2kqeA1 HIS 440 H 0.12 0.17 0.12 -0.55 8.41 8.27 2kqeA1 HIS 440 HA 0.04 0.17 0.80 -0.75 4.63 4.89 2kqeA1 HIS 440 HB2 0.03 -0.01 0.03 -0.04 3.26 3.27 2kqeA1 HIS 440 HB3 0.05 0.06 -0.11 -0.04 3.20 3.16 2kqeA1 HIS 440 HD2 0.14 0.14 0.02 -0.04 6.97 7.23 2kqeA1 HIS 440 HE1 -0.14 0.10 -0.17 -0.04 7.75 7.50 2kqeA1 ASN 441 H 0.06 0.10 0.02 -0.55 8.53 8.17 2kqeA1 ASN 441 HA 0.05 0.19 0.89 -0.75 4.76 5.14 2kqeA1 ASN 441 HB2 0.04 -0.00 0.02 -0.04 2.88 2.89 2kqeA1 ASN 441 HB3 0.06 0.04 -0.12 -0.04 2.79 2.73 2kqeA1 ASN 441 HD21 0.09 -0.04 0.02 -0.04 7.03 7.05 2kqeA1 ASN 441 HD22 0.05 0.04 0.04 -0.04 7.74 7.83 2kqeA1 THR 442 H 0.02 0.19 -0.00 -0.55 8.28 7.93 2kqeA1 THR 442 HA 0.01 0.23 0.71 -0.75 4.39 4.59 2kqeA1 THR 442 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 2kqeA1 THR 442 HG23 0.00 0.03 0.03 -0.04 1.22 1.23 2kqeA1 LEU 443 H 0.01 0.16 -0.42 -0.55 8.37 7.58 2kqeA1 LEU 443 HA 0.01 0.14 0.60 -0.75 4.35 4.35 2kqeA1 LEU 443 HB2 0.01 -0.04 -0.00 -0.04 1.64 1.56 2kqeA1 LEU 443 HB3 0.01 0.09 -0.08 -0.04 1.64 1.61 2kqeA1 LEU 443 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2kqeA1 LEU 443 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 2kqeA1 LEU 443 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2kqeA1 PRO 444 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2kqeA1 PRO 444 HB2 0.00 -0.05 -0.03 -0.04 2.28 2.16 2kqeA1 PRO 444 HB3 0.00 0.08 0.10 -0.04 2.02 2.17 2kqeA1 PRO 444 HG2 0.00 0.00 0.14 -0.04 2.03 2.14 2kqeA1 PRO 444 HG3 0.00 0.06 0.11 -0.04 2.03 2.17 2kqeA1 PRO 444 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 2kqeA1 PRO 444 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 2kqeA1 VAL 445 H 0.00 0.18 0.09 -0.55 8.24 7.97 2kqeA1 VAL 445 HA 0.00 0.18 0.73 -0.75 4.13 4.29 2kqeA1 VAL 445 HB 0.00 0.05 0.09 -0.04 2.12 2.21 2kqeA1 VAL 445 HG13 0.00 -0.04 0.06 -0.04 0.97 0.96 2kqeA1 VAL 445 HG23 0.01 0.09 -0.36 -0.04 0.95 0.65 2kqeA1 ARG 446 H 0.00 0.07 -0.17 -0.55 8.46 7.81 2kqeA1 ARG 446 HA 0.00 0.09 0.40 -0.75 4.34 4.08 2kqeA1 ARG 446 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2kqeA1 ARG 446 HB3 -0.00 0.28 0.12 -0.04 1.80 2.16 2kqeA1 ARG 446 HG2 -0.00 -0.27 -0.18 -0.04 1.67 1.17 2kqeA1 ARG 446 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 2kqeA1 ARG 446 HD2 -0.00 0.09 -0.11 -0.04 3.22 3.16 2kqeA1 ARG 446 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.18 2kqeA1 ASN 447 H 0.00 0.13 0.04 -0.55 8.53 8.15 2kqeA1 ASN 447 HA -0.00 0.14 0.89 -0.75 4.76 5.03 2kqeA1 ASN 447 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 2kqeA1 ASN 447 HB3 -0.00 0.05 0.25 -0.04 2.79 3.05 2kqeA1 ASN 447 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2kqeA1 ASN 447 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2kqeA1 VAL 448 H 0.00 0.23 -0.14 -0.55 8.24 7.79 2kqeA1 VAL 448 HA 0.00 0.25 0.80 -0.75 4.13 4.43 2kqeA1 VAL 448 HB 0.00 0.00 -0.01 -0.04 2.12 2.07 2kqeA1 VAL 448 HG13 0.00 0.02 0.10 -0.04 0.97 1.05 2kqeA1 VAL 448 HG23 0.00 -0.02 -0.34 -0.04 0.95 0.55 2kqeA1 LEU 449 H 0.00 0.05 -0.17 -0.55 8.37 7.71 2kqeA1 LEU 449 HA 0.00 0.12 0.38 -0.75 4.35 4.09 2kqeA1 LEU 449 HB2 0.00 -0.13 -0.51 -0.04 1.64 0.96 2kqeA1 LEU 449 HB3 0.00 -0.03 -0.16 -0.04 1.64 1.41 2kqeA1 LEU 449 HG 0.00 0.16 0.31 -0.04 1.64 2.07 2kqeA1 LEU 449 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.82 2kqeA1 LEU 449 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.81 2kqeA1 ASP 450 H 0.00 0.02 0.07 -0.55 8.40 7.94 2kqeA1 ASP 450 HA -0.00 -0.03 0.39 -0.75 4.63 4.23 2kqeA1 ASP 450 HB2 -0.00 -0.12 -0.25 -0.04 2.71 2.31 2kqeA1 ASP 450 HB3 -0.00 0.20 0.19 -0.04 2.70 3.05 2kqeA1 GLU 451 H -0.00 0.06 -0.01 -0.55 8.60 8.10 2kqeA1 GLU 451 HA -0.00 0.30 0.70 -0.75 4.29 4.53 2kqeA1 GLU 451 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 2kqeA1 GLU 451 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2kqeA1 GLU 451 HG2 0.00 0.02 -0.91 -0.04 2.34 1.40 2kqeA1 GLU 451 HG3 0.00 -0.02 -0.18 -0.04 2.34 2.10