============================================================================= 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 2.314 3.181 5.822 -99.200 -91.000 TYR 24 0.840 -3.234 5.908 9.217 -99.200 -91.000 HIS 30 0.900 2.008 2.112 -0.255 -99.200 -91.000 TYR 34 0.840 5.480 -2.778 -0.185 -99.200 -91.000 HIS 36 0.900 -2.558 -0.715 0.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqeA10 GLY 405 H -0.00 0.23 0.06 -0.55 8.43 8.17 2kqeA10 GLY 405 HA2 -0.00 -0.14 0.16 -0.51 4.01 3.51 2kqeA10 GLY 405 HA3 -0.00 -0.01 0.05 -0.51 4.01 3.54 2kqeA10 GLY 406 H -0.00 0.07 0.01 -0.55 8.43 7.97 2kqeA10 GLY 406 HA2 0.00 0.11 0.41 -0.51 4.01 4.02 2kqeA10 GLY 406 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.83 2kqeA10 VAL 407 H -0.00 0.08 -0.03 -0.55 8.24 7.74 2kqeA10 VAL 407 HA -0.00 0.28 0.83 -0.75 4.13 4.48 2kqeA10 VAL 407 HB -0.00 -0.04 0.15 -0.04 2.12 2.20 2kqeA10 VAL 407 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 2kqeA10 VAL 407 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 2kqeA10 GLN 408 H -0.00 0.30 -0.32 -0.55 8.47 7.90 2kqeA10 GLN 408 HA -0.01 0.21 0.68 -0.75 4.36 4.49 2kqeA10 GLN 408 HB2 -0.00 -0.07 -0.16 -0.04 2.15 1.87 2kqeA10 GLN 408 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 2kqeA10 GLN 408 HG2 -0.01 0.00 -0.06 -0.04 2.40 2.30 2kqeA10 GLN 408 HG3 -0.01 0.19 0.05 -0.04 2.39 2.58 2kqeA10 GLN 408 HE21 -0.00 0.04 -0.11 -0.04 6.97 6.86 2kqeA10 GLN 408 HE22 -0.00 -0.05 -0.06 -0.04 7.69 7.53 2kqeA10 ILE 409 H -0.02 0.18 -0.00 -0.55 8.25 7.86 2kqeA10 ILE 409 HA -0.01 0.24 0.76 -0.75 4.18 4.42 2kqeA10 ILE 409 HB -0.04 0.03 0.14 -0.04 1.89 1.98 2kqeA10 ILE 409 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.38 2kqeA10 ILE 409 HG13 -0.01 0.18 -0.45 -0.04 1.21 0.88 2kqeA10 ILE 409 HG23 -0.02 -0.01 0.11 -0.04 0.93 0.96 2kqeA10 ILE 409 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 2kqeA10 VAL 410 H -0.01 0.20 -0.33 -0.55 8.24 7.55 2kqeA10 VAL 410 HA -0.00 0.17 0.80 -0.75 4.13 4.35 2kqeA10 VAL 410 HB -0.00 0.01 0.13 -0.04 2.12 2.22 2kqeA10 VAL 410 HG13 -0.00 0.02 -0.00 -0.04 0.97 0.94 2kqeA10 VAL 410 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.78 2kqeA10 GLY 411 H 0.00 0.20 -0.07 -0.55 8.43 8.01 2kqeA10 GLY 411 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 2kqeA10 GLY 411 HA3 0.00 0.22 0.70 -0.51 4.01 4.43 2kqeA10 GLN 412 H 0.01 0.08 0.02 -0.55 8.47 8.03 2kqeA10 GLN 412 HA 0.00 0.13 0.25 -0.75 4.36 3.99 2kqeA10 GLN 412 HB2 0.01 -0.16 -0.01 -0.04 2.15 1.95 2kqeA10 GLN 412 HB3 0.00 0.12 -0.03 -0.04 2.02 2.08 2kqeA10 GLN 412 HG2 0.01 0.10 0.01 -0.04 2.40 2.48 2kqeA10 GLN 412 HG3 0.00 -0.11 -0.01 -0.04 2.39 2.24 2kqeA10 GLN 412 HE21 0.02 -0.14 0.07 -0.04 6.97 6.88 2kqeA10 GLN 412 HE22 0.04 -0.03 0.06 -0.04 7.69 7.71 2kqeA10 ASP 413 H 0.00 -0.06 -0.40 -0.55 8.40 7.40 2kqeA10 ASP 413 HA 0.00 -0.03 0.23 -0.75 4.63 4.07 2kqeA10 ASP 413 HB2 0.00 0.13 -0.38 -0.04 2.71 2.42 2kqeA10 ASP 413 HB3 -0.00 0.14 0.19 -0.04 2.70 2.99 2kqeA10 GLU 414 H 0.00 -0.07 -0.33 -0.55 8.60 7.66 2kqeA10 GLU 414 HA -0.00 0.13 0.48 -0.75 4.29 4.14 2kqeA10 GLU 414 HB2 -0.00 0.20 -0.52 -0.04 2.09 1.73 2kqeA10 GLU 414 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 2kqeA10 GLU 414 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.33 2kqeA10 GLU 414 HG3 -0.00 0.10 0.14 -0.04 2.34 2.54 2kqeA10 THR 415 H -0.00 0.10 -0.06 -0.55 8.28 7.77 2kqeA10 THR 415 HA -0.01 0.30 0.80 -0.75 4.39 4.72 2kqeA10 THR 415 HB 0.00 0.02 0.18 -0.04 4.32 4.48 2kqeA10 THR 415 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2kqeA10 ASP 416 H -0.01 0.23 -0.26 -0.55 8.40 7.81 2kqeA10 ASP 416 HA -0.01 0.18 0.75 -0.75 4.63 4.81 2kqeA10 ASP 416 HB2 -0.01 -0.05 -0.04 -0.04 2.71 2.57 2kqeA10 ASP 416 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.64 2kqeA10 ASP 417 H -0.02 0.07 -0.09 -0.55 8.40 7.81 2kqeA10 ASP 417 HA -0.03 0.22 0.83 -0.75 4.63 4.90 2kqeA10 ASP 417 HB2 -0.03 -0.05 0.10 -0.04 2.71 2.70 2kqeA10 ASP 417 HB3 -0.04 0.04 0.20 -0.04 2.70 2.86 2kqeA10 ARG 418 H -0.03 0.22 -0.31 -0.55 8.46 7.79 2kqeA10 ARG 418 HA -0.08 0.37 0.86 -0.75 4.34 4.73 2kqeA10 ARG 418 HB2 -0.03 -0.05 -0.12 -0.04 1.90 1.66 2kqeA10 ARG 418 HB3 -0.05 -0.08 -0.31 -0.04 1.80 1.33 2kqeA10 ARG 418 HG2 -0.04 -0.23 -0.72 -0.04 1.67 0.64 2kqeA10 ARG 418 HG3 -0.02 -0.12 -0.16 -0.04 1.67 1.33 2kqeA10 ARG 418 HD2 -0.04 0.04 -0.14 -0.04 3.22 3.04 2kqeA10 ARG 418 HD3 -0.08 -0.08 -0.56 -0.04 3.22 2.47 2kqeA10 PRO 419 HA -0.01 0.10 0.45 -0.51 4.44 4.47 2kqeA10 PRO 419 HB2 0.08 0.03 0.10 -0.04 2.28 2.45 2kqeA10 PRO 419 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 2kqeA10 PRO 419 HG2 -0.15 -0.18 0.15 -0.04 2.03 1.81 2kqeA10 PRO 419 HG3 -0.31 0.06 0.12 -0.04 2.03 1.86 2kqeA10 PRO 419 HD2 -0.18 0.15 0.35 -0.04 3.68 3.97 2kqeA10 PRO 419 HD3 -0.17 0.20 0.24 -0.04 3.65 3.88 2kqeA10 GLU 420 H 0.20 0.10 -0.01 -0.55 8.60 8.34 2kqeA10 GLU 420 HA -0.01 0.01 0.36 -0.75 4.29 3.89 2kqeA10 GLU 420 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 2kqeA10 GLU 420 HB3 0.01 0.26 0.24 -0.04 1.99 2.45 2kqeA10 GLU 420 HG2 0.07 -0.16 -0.23 -0.04 2.34 1.98 2kqeA10 GLU 420 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 2kqeA10 CYS 421 H -0.14 0.47 0.25 -0.55 8.50 8.53 2kqeA10 CYS 421 HA -0.28 0.02 0.38 -0.75 4.58 3.94 2kqeA10 CYS 421 HB2 -0.47 -0.03 -0.07 -0.04 2.97 2.36 2kqeA10 CYS 421 HB3 -0.50 0.11 -0.01 -0.04 2.97 2.53 2kqeA10 PRO 422 HA -0.13 0.18 0.45 -0.51 4.44 4.43 2kqeA10 PRO 422 HB2 -0.35 0.04 -0.01 -0.04 2.28 1.92 2kqeA10 PRO 422 HB3 -0.22 0.06 0.10 -0.04 2.02 1.92 2kqeA10 PRO 422 HG2 -0.67 -0.05 0.11 -0.04 2.03 1.39 2kqeA10 PRO 422 HG3 -0.37 0.06 0.08 -0.04 2.03 1.76 2kqeA10 PRO 422 HD2 -0.24 0.03 0.21 -0.04 3.68 3.63 2kqeA10 PRO 422 HD3 -0.49 0.19 0.20 -0.04 3.65 3.51 2kqeA10 TYR 423 H -0.29 0.07 -0.04 -0.55 8.29 7.48 2kqeA10 TYR 423 HA -0.09 0.03 0.26 -0.75 4.56 4.00 2kqeA10 TYR 423 HB2 0.04 -0.00 -0.06 -0.04 3.06 3.00 2kqeA10 TYR 423 HB3 -0.20 0.02 -0.07 -0.04 2.98 2.69 2kqeA10 TYR 423 HD2 -0.09 0.02 0.01 -0.04 7.15 7.05 2kqeA10 TYR 423 HE2 -0.13 0.00 -0.02 -0.04 6.85 6.66 2kqeA10 GLY 424 H 0.10 -0.04 -0.83 -0.55 8.43 7.11 2kqeA10 GLY 424 HA2 0.05 0.09 0.19 -0.51 4.01 3.83 2kqeA10 GLY 424 HA3 0.04 0.11 0.52 -0.51 4.01 4.17 2kqeA10 PRO 425 HA 0.06 0.09 0.45 -0.51 4.44 4.53 2kqeA10 PRO 425 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2kqeA10 PRO 425 HB3 0.04 0.08 0.15 -0.04 2.02 2.25 2kqeA10 PRO 425 HG2 0.03 -0.01 0.12 -0.04 2.03 2.12 2kqeA10 PRO 425 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 2kqeA10 PRO 425 HD2 0.03 0.17 0.26 -0.04 3.68 4.10 2kqeA10 PRO 425 HD3 0.04 0.17 0.20 -0.04 3.65 4.02 2kqeA10 SER 426 H -0.01 0.22 -0.20 -0.55 8.46 7.93 2kqeA10 SER 426 HA -0.03 0.11 0.54 -0.75 4.49 4.36 2kqeA10 SER 426 HB2 0.04 -0.02 0.10 -0.04 3.95 4.04 2kqeA10 SER 426 HB3 -0.06 0.03 0.21 -0.04 3.93 4.07 2kqeA10 CYS 427 H -0.13 0.46 -0.48 -0.55 8.50 7.81 2kqeA10 CYS 427 HA -0.36 0.04 0.49 -0.75 4.58 4.00 2kqeA10 CYS 427 HB2 0.09 0.26 -0.10 -0.04 2.97 3.18 2kqeA10 CYS 427 HB3 -0.20 0.01 0.14 -0.04 2.97 2.87 2kqeA10 TYR 428 H -1.07 0.28 0.09 -0.55 8.29 7.04 2kqeA10 TYR 428 HA -0.07 0.09 0.40 -0.75 4.56 4.22 2kqeA10 TYR 428 HB2 -0.08 -0.03 0.23 -0.04 3.06 3.14 2kqeA10 TYR 428 HB3 -0.05 -0.01 0.09 -0.04 2.98 2.98 2kqeA10 TYR 428 HD2 -0.00 -0.05 -0.03 -0.04 7.15 7.03 2kqeA10 TYR 428 HE2 0.05 -0.06 0.03 -0.04 6.85 6.84 2kqeA10 ARG 429 H -0.12 0.77 0.02 -0.55 8.46 8.57 2kqeA10 ARG 429 HA -0.08 0.08 0.47 -0.75 4.34 4.06 2kqeA10 ARG 429 HB2 -0.21 -0.10 -0.04 -0.04 1.90 1.50 2kqeA10 ARG 429 HB3 -0.25 0.19 -0.10 -0.04 1.80 1.60 2kqeA10 ARG 429 HG2 -0.52 -0.13 -0.63 -0.04 1.67 0.35 2kqeA10 ARG 429 HG3 -0.39 -0.02 -0.26 -0.04 1.67 0.95 2kqeA10 ARG 429 HD2 -0.80 0.07 -0.16 -0.04 3.22 2.29 2kqeA10 ARG 429 HD3 -2.65 -0.03 -0.15 -0.04 3.22 0.35 2kqeA10 LYS 430 H -0.05 0.17 -0.00 -0.55 8.42 7.98 2kqeA10 LYS 430 HA 0.02 0.13 0.67 -0.75 4.32 4.38 2kqeA10 LYS 430 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 2kqeA10 LYS 430 HB3 -0.02 0.10 -0.22 -0.04 1.79 1.61 2kqeA10 LYS 430 HG2 -0.02 -0.08 0.09 -0.04 1.46 1.42 2kqeA10 LYS 430 HG3 -0.00 0.01 0.13 -0.04 1.46 1.55 2kqeA10 LYS 430 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2kqeA10 LYS 430 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.54 2kqeA10 LYS 430 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2kqeA10 LYS 430 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2kqeA10 ASN 431 H 0.12 0.14 0.07 -0.55 8.53 8.31 2kqeA10 ASN 431 HA 0.04 0.30 0.93 -0.75 4.76 5.27 2kqeA10 ASN 431 HB2 0.12 -0.01 0.06 -0.04 2.88 3.01 2kqeA10 ASN 431 HB3 0.11 -0.19 0.02 -0.04 2.79 2.69 2kqeA10 ASN 431 HD21 0.05 -0.05 0.01 -0.04 7.03 6.99 2kqeA10 ASN 431 HD22 0.01 0.06 0.00 -0.04 7.74 7.77 2kqeA10 PRO 432 HA 0.04 0.18 0.46 -0.51 4.44 4.60 2kqeA10 PRO 432 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 2kqeA10 PRO 432 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2kqeA10 PRO 432 HG2 0.04 -0.04 0.17 -0.04 2.03 2.15 2kqeA10 PRO 432 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 2kqeA10 PRO 432 HD2 0.05 0.07 0.26 -0.04 3.68 4.01 2kqeA10 PRO 432 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 2kqeA10 GLN 433 H 0.06 0.16 0.04 -0.55 8.47 8.19 2kqeA10 GLN 433 HA 0.04 0.17 0.49 -0.75 4.36 4.32 2kqeA10 GLN 433 HB2 0.05 0.06 0.08 -0.04 2.15 2.31 2kqeA10 GLN 433 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 2kqeA10 GLN 433 HG2 0.07 0.06 0.00 -0.04 2.40 2.49 2kqeA10 GLN 433 HG3 0.09 -0.13 0.03 -0.04 2.39 2.34 2kqeA10 GLN 433 HE21 0.08 0.04 -0.05 -0.04 6.97 7.00 2kqeA10 GLN 433 HE22 0.18 0.01 -0.11 -0.04 7.69 7.73 2kqeA10 HIS 434 H 0.18 -0.00 -0.53 -0.55 8.41 7.52 2kqeA10 HIS 434 HA 0.19 0.08 0.42 -0.75 4.63 4.57 2kqeA10 HIS 434 HB2 0.09 -0.02 0.03 -0.04 3.26 3.32 2kqeA10 HIS 434 HB3 0.07 -0.00 0.07 -0.04 3.20 3.30 2kqeA10 HIS 434 HD2 0.07 0.04 -0.16 -0.04 6.97 6.87 2kqeA10 HIS 434 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 2kqeA10 LYS 435 H 0.08 0.31 -0.14 -0.55 8.42 8.12 2kqeA10 LYS 435 HA -0.01 0.06 0.37 -0.75 4.32 3.99 2kqeA10 LYS 435 HB2 0.03 0.10 0.10 -0.04 1.87 2.05 2kqeA10 LYS 435 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2kqeA10 LYS 435 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 2kqeA10 LYS 435 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2kqeA10 LYS 435 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2kqeA10 LYS 435 HD3 0.07 0.13 0.12 -0.04 1.68 1.96 2kqeA10 LYS 435 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 2kqeA10 LYS 435 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 2kqeA10 ILE 436 H 0.02 0.02 -0.67 -0.55 8.25 7.07 2kqeA10 ILE 436 HA -0.02 0.16 0.74 -0.75 4.18 4.30 2kqeA10 ILE 436 HB -0.01 -0.01 0.02 -0.04 1.89 1.85 2kqeA10 ILE 436 HG12 -0.03 0.03 0.04 -0.04 1.49 1.49 2kqeA10 ILE 436 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.10 2kqeA10 ILE 436 HG23 0.01 0.10 0.12 -0.04 0.93 1.12 2kqeA10 ILE 436 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 2kqeA10 GLU 437 H -0.01 0.41 0.02 -0.55 8.60 8.48 2kqeA10 GLU 437 HA -0.21 0.05 0.56 -0.75 4.29 3.94 2kqeA10 GLU 437 HB2 0.09 0.13 0.24 -0.04 2.09 2.51 2kqeA10 GLU 437 HB3 -0.47 -0.07 0.00 -0.04 1.99 1.41 2kqeA10 GLU 437 HG2 -0.14 0.03 0.06 -0.04 2.34 2.26 2kqeA10 GLU 437 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 2kqeA10 TYR 438 H 0.01 0.42 0.06 -0.55 8.29 8.23 2kqeA10 TYR 438 HA -0.09 0.12 0.84 -0.75 4.56 4.67 2kqeA10 TYR 438 HB2 -0.25 0.04 -0.00 -0.04 3.06 2.81 2kqeA10 TYR 438 HB3 -0.17 -0.12 0.03 -0.04 2.98 2.68 2kqeA10 TYR 438 HD2 0.03 -0.07 -0.10 -0.04 7.15 6.97 2kqeA10 TYR 438 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 2kqeA10 ARG 439 H -0.04 0.02 0.10 -0.55 8.46 7.98 2kqeA10 ARG 439 HA -0.02 0.28 0.82 -0.75 4.34 4.66 2kqeA10 ARG 439 HB2 -0.00 -0.15 0.08 -0.04 1.90 1.78 2kqeA10 ARG 439 HB3 -0.02 0.13 -0.18 -0.04 1.80 1.69 2kqeA10 ARG 439 HG2 -0.03 -0.03 -0.49 -0.04 1.67 1.09 2kqeA10 ARG 439 HG3 -0.04 -0.05 -0.22 -0.04 1.67 1.32 2kqeA10 ARG 439 HD2 -0.00 -0.26 -0.01 -0.04 3.22 2.91 2kqeA10 ARG 439 HD3 -0.01 0.11 -0.10 -0.04 3.22 3.18 2kqeA10 HIS 440 H 0.16 0.13 0.13 -0.55 8.41 8.28 2kqeA10 HIS 440 HA 0.02 0.23 0.77 -0.75 4.63 4.90 2kqeA10 HIS 440 HB2 0.00 -0.03 0.02 -0.04 3.26 3.21 2kqeA10 HIS 440 HB3 0.01 0.12 -0.03 -0.04 3.20 3.25 2kqeA10 HIS 440 HD2 0.07 0.30 -0.08 -0.04 6.97 7.22 2kqeA10 HIS 440 HE1 -0.28 0.06 -0.23 -0.04 7.75 7.26 2kqeA10 ASN 441 H 0.05 -0.08 0.01 -0.55 8.53 7.96 2kqeA10 ASN 441 HA 0.04 0.25 0.83 -0.75 4.76 5.12 2kqeA10 ASN 441 HB2 0.02 -0.09 0.09 -0.04 2.88 2.86 2kqeA10 ASN 441 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 2kqeA10 ASN 441 HD21 0.05 -0.04 0.10 -0.04 7.03 7.10 2kqeA10 ASN 441 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 2kqeA10 THR 442 H 0.01 -0.07 0.03 -0.55 8.28 7.70 2kqeA10 THR 442 HA 0.00 0.04 0.34 -0.75 4.39 4.02 2kqeA10 THR 442 HB 0.01 0.25 0.02 -0.04 4.32 4.56 2kqeA10 THR 442 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2kqeA10 LEU 443 H 0.00 0.06 0.07 -0.55 8.37 7.96 2kqeA10 LEU 443 HA 0.01 0.25 0.84 -0.75 4.35 4.69 2kqeA10 LEU 443 HB2 0.01 -0.11 0.03 -0.04 1.64 1.52 2kqeA10 LEU 443 HB3 0.00 0.11 -0.05 -0.04 1.64 1.67 2kqeA10 LEU 443 HG 0.01 0.09 0.00 -0.04 1.64 1.70 2kqeA10 LEU 443 HD13 0.01 0.05 -0.39 -0.04 0.93 0.56 2kqeA10 LEU 443 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2kqeA10 PRO 444 HA 0.00 0.08 0.47 -0.51 4.44 4.48 2kqeA10 PRO 444 HB2 0.00 -0.11 0.02 -0.04 2.28 2.15 2kqeA10 PRO 444 HB3 0.00 0.07 0.10 -0.04 2.02 2.16 2kqeA10 PRO 444 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2kqeA10 PRO 444 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2kqeA10 PRO 444 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 2kqeA10 PRO 444 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2kqeA10 VAL 445 H -0.00 0.13 0.07 -0.55 8.24 7.88 2kqeA10 VAL 445 HA 0.00 0.23 0.81 -0.75 4.13 4.41 2kqeA10 VAL 445 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 2kqeA10 VAL 445 HG13 -0.00 0.01 0.07 -0.04 0.97 1.01 2kqeA10 VAL 445 HG23 -0.00 0.06 -0.19 -0.04 0.95 0.78 2kqeA10 ARG 446 H 0.00 0.13 -0.23 -0.55 8.46 7.81 2kqeA10 ARG 446 HA -0.00 0.01 0.28 -0.75 4.34 3.88 2kqeA10 ARG 446 HB2 -0.00 0.29 -0.05 -0.04 1.90 2.10 2kqeA10 ARG 446 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.87 2kqeA10 ARG 446 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 2kqeA10 ARG 446 HG3 0.00 -0.06 -0.21 -0.04 1.67 1.36 2kqeA10 ARG 446 HD2 -0.00 0.04 -0.11 -0.04 3.22 3.10 2kqeA10 ARG 446 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 2kqeA10 ASN 447 H -0.00 0.09 -0.12 -0.55 8.53 7.95 2kqeA10 ASN 447 HA -0.00 0.13 0.84 -0.75 4.76 4.98 2kqeA10 ASN 447 HB2 -0.00 -0.02 -0.06 -0.04 2.88 2.75 2kqeA10 ASN 447 HB3 -0.00 0.03 0.20 -0.04 2.79 2.98 2kqeA10 ASN 447 HD21 -0.00 0.08 0.00 -0.04 7.03 7.06 2kqeA10 ASN 447 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 2kqeA10 VAL 448 H -0.00 0.23 -0.24 -0.55 8.24 7.67 2kqeA10 VAL 448 HA -0.00 0.22 0.75 -0.75 4.13 4.34 2kqeA10 VAL 448 HB -0.00 0.01 -0.06 -0.04 2.12 2.03 2kqeA10 VAL 448 HG13 -0.00 0.01 0.10 -0.04 0.97 1.04 2kqeA10 VAL 448 HG23 -0.00 -0.02 -0.30 -0.04 0.95 0.58 2kqeA10 LEU 449 H -0.00 -0.05 0.01 -0.55 8.37 7.78 2kqeA10 LEU 449 HA -0.00 0.11 0.36 -0.75 4.35 4.07 2kqeA10 LEU 449 HB2 -0.00 0.22 -0.25 -0.04 1.64 1.57 2kqeA10 LEU 449 HB3 -0.00 -0.03 -0.10 -0.04 1.64 1.47 2kqeA10 LEU 449 HG -0.00 0.01 0.11 -0.04 1.64 1.72 2kqeA10 LEU 449 HD13 -0.00 0.00 0.07 -0.04 0.93 0.96 2kqeA10 LEU 449 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 2kqeA10 ASP 450 H -0.00 0.07 0.06 -0.55 8.40 7.99 2kqeA10 ASP 450 HA -0.00 0.01 0.33 -0.75 4.63 4.22 2kqeA10 ASP 450 HB2 -0.00 0.04 -0.49 -0.04 2.71 2.22 2kqeA10 ASP 450 HB3 -0.00 0.04 0.24 -0.04 2.70 2.94 2kqeA10 GLU 451 H -0.00 -0.03 -0.15 -0.55 8.60 7.87 2kqeA10 GLU 451 HA -0.00 0.25 0.72 -0.75 4.29 4.51 2kqeA10 GLU 451 HB2 -0.00 0.07 0.07 -0.04 2.09 2.19 2kqeA10 GLU 451 HB3 -0.00 0.01 0.06 -0.04 1.99 2.01 2kqeA10 GLU 451 HG2 -0.00 0.13 -0.21 -0.04 2.34 2.23 2kqeA10 GLU 451 HG3 -0.00 -0.09 -0.43 -0.04 2.34 1.78