============================================================================= 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 2.115 2.637 6.429 -99.200 -91.000 TYR 24 0.840 -0.086 9.594 6.225 -99.200 -91.000 HIS 30 0.900 1.964 2.275 -0.138 -99.200 -91.000 TYR 34 0.840 5.634 -2.624 0.036 -99.200 -91.000 HIS 36 0.900 -2.681 -0.685 0.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqeA8 GLY 405 H 0.01 0.16 -0.15 -0.55 8.43 7.90 2kqeA8 GLY 405 HA2 0.01 0.03 0.17 -0.51 4.01 3.71 2kqeA8 GLY 405 HA3 0.01 -0.09 0.16 -0.51 4.01 3.58 2kqeA8 GLY 406 H 0.01 0.09 0.03 -0.55 8.43 8.01 2kqeA8 GLY 406 HA2 0.00 0.14 0.50 -0.51 4.01 4.15 2kqeA8 GLY 406 HA3 0.00 -0.02 0.36 -0.51 4.01 3.85 2kqeA8 VAL 407 H 0.00 0.07 -0.02 -0.55 8.24 7.74 2kqeA8 VAL 407 HA 0.00 0.27 0.74 -0.75 4.13 4.39 2kqeA8 VAL 407 HB 0.00 0.05 -0.15 -0.04 2.12 1.98 2kqeA8 VAL 407 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 2kqeA8 VAL 407 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 2kqeA8 GLN 408 H 0.01 0.12 -0.17 -0.55 8.47 7.88 2kqeA8 GLN 408 HA 0.00 0.27 0.83 -0.75 4.36 4.71 2kqeA8 GLN 408 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.07 2kqeA8 GLN 408 HB3 0.01 -0.03 0.07 -0.04 2.02 2.02 2kqeA8 GLN 408 HG2 0.01 0.13 -0.10 -0.04 2.40 2.40 2kqeA8 GLN 408 HG3 0.01 -0.23 -0.42 -0.04 2.39 1.70 2kqeA8 GLN 408 HE21 0.01 -0.17 -0.02 -0.04 6.97 6.75 2kqeA8 GLN 408 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 2kqeA8 ILE 409 H 0.01 0.18 0.01 -0.55 8.25 7.89 2kqeA8 ILE 409 HA 0.01 0.24 0.70 -0.75 4.18 4.38 2kqeA8 ILE 409 HB 0.00 0.01 0.15 -0.04 1.89 2.01 2kqeA8 ILE 409 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.41 2kqeA8 ILE 409 HG13 -0.00 -0.07 -0.41 -0.04 1.21 0.69 2kqeA8 ILE 409 HG23 0.02 -0.01 0.10 -0.04 0.93 1.00 2kqeA8 ILE 409 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 2kqeA8 VAL 410 H 0.01 0.22 -0.51 -0.55 8.24 7.42 2kqeA8 VAL 410 HA 0.03 0.12 0.77 -0.75 4.13 4.30 2kqeA8 VAL 410 HB 0.01 0.05 0.09 -0.04 2.12 2.24 2kqeA8 VAL 410 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 2kqeA8 VAL 410 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2kqeA8 GLY 411 H 0.02 0.17 -0.05 -0.55 8.43 8.02 2kqeA8 GLY 411 HA2 0.01 -0.04 0.23 -0.51 4.01 3.70 2kqeA8 GLY 411 HA3 0.01 0.24 0.65 -0.51 4.01 4.39 2kqeA8 GLN 412 H 0.01 0.06 -0.00 -0.55 8.47 7.99 2kqeA8 GLN 412 HA 0.01 0.13 0.32 -0.75 4.36 4.06 2kqeA8 GLN 412 HB2 0.01 -0.14 0.08 -0.04 2.15 2.06 2kqeA8 GLN 412 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 2kqeA8 GLN 412 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 2kqeA8 GLN 412 HG3 0.01 -0.08 -0.02 -0.04 2.39 2.26 2kqeA8 GLN 412 HE21 0.01 -0.21 0.05 -0.04 6.97 6.78 2kqeA8 GLN 412 HE22 0.01 0.14 0.02 -0.04 7.69 7.82 2kqeA8 ASP 413 H 0.00 -0.08 -0.13 -0.55 8.40 7.64 2kqeA8 ASP 413 HA 0.00 0.20 0.49 -0.75 4.63 4.57 2kqeA8 ASP 413 HB2 0.00 0.01 -0.50 -0.04 2.71 2.17 2kqeA8 ASP 413 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 2kqeA8 GLU 414 H -0.00 0.12 0.00 -0.55 8.60 8.17 2kqeA8 GLU 414 HA -0.00 0.23 0.80 -0.75 4.29 4.56 2kqeA8 GLU 414 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 2kqeA8 GLU 414 HB3 -0.01 0.01 0.19 -0.04 1.99 2.14 2kqeA8 GLU 414 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 2kqeA8 GLU 414 HG3 -0.00 0.08 -0.35 -0.04 2.34 2.02 2kqeA8 THR 415 H -0.00 0.21 -0.13 -0.55 8.28 7.81 2kqeA8 THR 415 HA -0.01 0.26 0.89 -0.75 4.39 4.77 2kqeA8 THR 415 HB -0.00 -0.03 -0.06 -0.04 4.32 4.20 2kqeA8 THR 415 HG23 0.01 -0.03 0.07 -0.04 1.22 1.23 2kqeA8 ASP 416 H -0.01 0.19 -0.14 -0.55 8.40 7.89 2kqeA8 ASP 416 HA -0.01 0.24 0.79 -0.75 4.63 4.90 2kqeA8 ASP 416 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 2kqeA8 ASP 416 HB3 -0.01 0.04 0.02 -0.04 2.70 2.70 2kqeA8 ASP 417 H -0.02 0.06 -0.25 -0.55 8.40 7.64 2kqeA8 ASP 417 HA -0.03 0.22 0.82 -0.75 4.63 4.89 2kqeA8 ASP 417 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 2kqeA8 ASP 417 HB3 -0.02 -0.04 -0.05 -0.04 2.70 2.55 2kqeA8 ARG 418 H -0.03 0.20 -0.41 -0.55 8.46 7.66 2kqeA8 ARG 418 HA -0.09 0.33 0.83 -0.75 4.34 4.66 2kqeA8 ARG 418 HB2 -0.03 0.01 -0.10 -0.04 1.90 1.74 2kqeA8 ARG 418 HB3 -0.06 -0.07 -0.35 -0.04 1.80 1.29 2kqeA8 ARG 418 HG2 -0.04 -0.34 -0.62 -0.04 1.67 0.64 2kqeA8 ARG 418 HG3 -0.03 -0.03 -0.16 -0.04 1.67 1.41 2kqeA8 ARG 418 HD2 -0.06 0.04 -0.17 -0.04 3.22 2.98 2kqeA8 ARG 418 HD3 -0.11 0.10 -0.20 -0.04 3.22 2.97 2kqeA8 PRO 419 HA -0.01 0.09 0.43 -0.51 4.44 4.43 2kqeA8 PRO 419 HB2 0.09 0.01 0.14 -0.04 2.28 2.47 2kqeA8 PRO 419 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2kqeA8 PRO 419 HG2 -0.05 -0.18 0.21 -0.04 2.03 1.96 2kqeA8 PRO 419 HG3 -0.28 0.05 0.15 -0.04 2.03 1.91 2kqeA8 PRO 419 HD2 -0.18 0.17 0.24 -0.04 3.68 3.87 2kqeA8 PRO 419 HD3 -0.16 0.16 0.21 -0.04 3.65 3.82 2kqeA8 GLU 420 H 0.18 0.11 0.00 -0.55 8.60 8.35 2kqeA8 GLU 420 HA -0.04 0.06 0.38 -0.75 4.29 3.94 2kqeA8 GLU 420 HB2 -0.02 0.03 -0.00 -0.04 2.09 2.05 2kqeA8 GLU 420 HB3 -0.01 0.27 0.11 -0.04 1.99 2.33 2kqeA8 GLU 420 HG2 0.01 0.03 -0.24 -0.04 2.34 2.10 2kqeA8 GLU 420 HG3 0.04 -0.12 -0.07 -0.04 2.34 2.15 2kqeA8 CYS 421 H -0.20 0.61 0.26 -0.55 8.50 8.62 2kqeA8 CYS 421 HA -0.36 0.01 0.39 -0.75 4.58 3.87 2kqeA8 CYS 421 HB2 -0.60 0.02 -0.07 -0.04 2.97 2.27 2kqeA8 CYS 421 HB3 -0.49 0.05 0.02 -0.04 2.97 2.51 2kqeA8 PRO 422 HA -0.14 0.16 0.42 -0.51 4.44 4.37 2kqeA8 PRO 422 HB2 -0.30 0.03 -0.01 -0.04 2.28 1.96 2kqeA8 PRO 422 HB3 -0.24 0.05 0.11 -0.04 2.02 1.90 2kqeA8 PRO 422 HG2 -1.02 -0.05 0.12 -0.04 2.03 1.03 2kqeA8 PRO 422 HG3 -0.52 0.06 0.09 -0.04 2.03 1.62 2kqeA8 PRO 422 HD2 -0.54 0.02 0.23 -0.04 3.68 3.36 2kqeA8 PRO 422 HD3 -0.59 0.20 0.21 -0.04 3.65 3.43 2kqeA8 TYR 423 H -0.46 0.06 -0.09 -0.55 8.29 7.25 2kqeA8 TYR 423 HA 0.03 0.05 0.28 -0.75 4.56 4.17 2kqeA8 TYR 423 HB2 0.14 -0.01 -0.03 -0.04 3.06 3.12 2kqeA8 TYR 423 HB3 0.08 0.06 -0.22 -0.04 2.98 2.86 2kqeA8 TYR 423 HD2 0.02 0.05 -0.01 -0.04 7.15 7.16 2kqeA8 TYR 423 HE2 -0.10 0.00 -0.00 -0.04 6.85 6.70 2kqeA8 GLY 424 H 0.16 -0.02 -0.48 -0.55 8.43 7.54 2kqeA8 GLY 424 HA2 0.11 0.08 0.25 -0.51 4.01 3.93 2kqeA8 GLY 424 HA3 0.10 0.14 0.49 -0.51 4.01 4.24 2kqeA8 PRO 425 HA 0.09 0.07 0.44 -0.51 4.44 4.53 2kqeA8 PRO 425 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 2kqeA8 PRO 425 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2kqeA8 PRO 425 HG2 0.06 -0.00 0.13 -0.04 2.03 2.18 2kqeA8 PRO 425 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 2kqeA8 PRO 425 HD2 0.08 0.27 0.32 -0.04 3.68 4.31 2kqeA8 PRO 425 HD3 0.07 0.12 0.21 -0.04 3.65 4.02 2kqeA8 SER 426 H 0.09 0.26 -0.15 -0.55 8.46 8.11 2kqeA8 SER 426 HA 0.04 0.12 0.47 -0.75 4.49 4.37 2kqeA8 SER 426 HB2 0.06 0.02 0.17 -0.04 3.95 4.16 2kqeA8 SER 426 HB3 0.03 -0.02 0.10 -0.04 3.93 4.01 2kqeA8 CYS 427 H 0.07 0.47 -0.69 -0.55 8.50 7.80 2kqeA8 CYS 427 HA -0.01 0.00 0.56 -0.75 4.58 4.38 2kqeA8 CYS 427 HB2 0.34 0.12 -0.11 -0.04 2.97 3.29 2kqeA8 CYS 427 HB3 0.00 0.07 0.13 -0.04 2.97 3.13 2kqeA8 TYR 428 H -0.06 0.24 0.11 -0.55 8.29 8.04 2kqeA8 TYR 428 HA -0.08 0.11 0.38 -0.75 4.56 4.22 2kqeA8 TYR 428 HB2 -0.09 0.01 0.08 -0.04 3.06 3.02 2kqeA8 TYR 428 HB3 -0.15 0.05 0.10 -0.04 2.98 2.93 2kqeA8 TYR 428 HD2 -0.19 0.02 0.03 -0.04 7.15 6.97 2kqeA8 TYR 428 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 2kqeA8 ARG 429 H -0.39 0.01 -0.46 -0.55 8.46 7.06 2kqeA8 ARG 429 HA -0.54 0.15 0.75 -0.75 4.34 3.95 2kqeA8 ARG 429 HB2 -0.38 -0.05 0.01 -0.04 1.90 1.44 2kqeA8 ARG 429 HB3 -0.71 0.01 -0.02 -0.04 1.80 1.04 2kqeA8 ARG 429 HG2 -0.34 -0.04 0.01 -0.04 1.67 1.26 2kqeA8 ARG 429 HG3 -0.37 0.05 -0.09 -0.04 1.67 1.22 2kqeA8 ARG 429 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.03 2kqeA8 ARG 429 HD3 -0.92 0.01 -0.03 -0.04 3.22 2.24 2kqeA8 LYS 430 H -0.14 0.13 0.00 -0.55 8.42 7.87 2kqeA8 LYS 430 HA 0.05 0.15 0.66 -0.75 4.32 4.44 2kqeA8 LYS 430 HB2 -0.01 0.00 0.09 -0.04 1.87 1.91 2kqeA8 LYS 430 HB3 -0.04 0.14 -0.28 -0.04 1.79 1.57 2kqeA8 LYS 430 HG2 -0.04 -0.07 0.08 -0.04 1.46 1.39 2kqeA8 LYS 430 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.48 2kqeA8 LYS 430 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 2kqeA8 LYS 430 HD3 -0.05 0.11 -0.18 -0.04 1.68 1.52 2kqeA8 LYS 430 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2kqeA8 LYS 430 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2kqeA8 ASN 431 H 0.09 0.06 0.01 -0.55 8.53 8.14 2kqeA8 ASN 431 HA 0.02 0.26 0.77 -0.75 4.76 5.06 2kqeA8 ASN 431 HB2 0.04 -0.02 0.09 -0.04 2.88 2.95 2kqeA8 ASN 431 HB3 0.06 -0.15 0.08 -0.04 2.79 2.73 2kqeA8 ASN 431 HD21 0.03 -0.06 0.06 -0.04 7.03 7.02 2kqeA8 ASN 431 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2kqeA8 PRO 432 HA 0.03 0.18 0.48 -0.51 4.44 4.62 2kqeA8 PRO 432 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 2kqeA8 PRO 432 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2kqeA8 PRO 432 HG2 0.03 -0.04 0.17 -0.04 2.03 2.14 2kqeA8 PRO 432 HG3 0.02 0.12 0.12 -0.04 2.03 2.24 2kqeA8 PRO 432 HD2 0.03 0.06 0.25 -0.04 3.68 3.99 2kqeA8 PRO 432 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 2kqeA8 GLN 433 H 0.05 0.17 0.04 -0.55 8.47 8.18 2kqeA8 GLN 433 HA 0.02 0.15 0.46 -0.75 4.36 4.24 2kqeA8 GLN 433 HB2 0.03 0.06 0.08 -0.04 2.15 2.29 2kqeA8 GLN 433 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 2kqeA8 GLN 433 HG2 0.05 0.06 0.01 -0.04 2.40 2.48 2kqeA8 GLN 433 HG3 0.07 -0.14 0.04 -0.04 2.39 2.32 2kqeA8 GLN 433 HE21 0.05 0.04 -0.06 -0.04 6.97 6.96 2kqeA8 GLN 433 HE22 0.14 0.01 -0.13 -0.04 7.69 7.67 2kqeA8 HIS 434 H 0.16 0.03 -0.51 -0.55 8.41 7.55 2kqeA8 HIS 434 HA 0.15 0.08 0.45 -0.75 4.63 4.55 2kqeA8 HIS 434 HB2 0.08 -0.04 0.02 -0.04 3.26 3.29 2kqeA8 HIS 434 HB3 0.08 0.02 0.00 -0.04 3.20 3.25 2kqeA8 HIS 434 HD2 0.15 0.15 -0.15 -0.04 6.97 7.07 2kqeA8 HIS 434 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.65 2kqeA8 LYS 435 H 0.07 0.26 -0.28 -0.55 8.42 7.92 2kqeA8 LYS 435 HA 0.03 0.12 0.52 -0.75 4.32 4.23 2kqeA8 LYS 435 HB2 0.04 0.10 0.14 -0.04 1.87 2.10 2kqeA8 LYS 435 HB3 0.02 -0.02 0.02 -0.04 1.79 1.78 2kqeA8 LYS 435 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2kqeA8 LYS 435 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 2kqeA8 LYS 435 HD2 0.08 0.23 0.04 -0.04 1.69 2.00 2kqeA8 LYS 435 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2kqeA8 LYS 435 HE2 0.14 0.07 -0.34 -0.04 2.99 2.81 2kqeA8 LYS 435 HE3 0.34 -0.18 -0.13 -0.04 2.99 2.97 2kqeA8 ILE 436 H -0.00 0.05 -0.40 -0.55 8.25 7.34 2kqeA8 ILE 436 HA -0.04 0.15 0.71 -0.75 4.18 4.24 2kqeA8 ILE 436 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 2kqeA8 ILE 436 HG12 -0.05 0.04 0.01 -0.04 1.49 1.45 2kqeA8 ILE 436 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.08 2kqeA8 ILE 436 HG23 -0.00 0.09 0.13 -0.04 0.93 1.11 2kqeA8 ILE 436 HD13 -0.05 0.01 -0.18 -0.04 0.88 0.62 2kqeA8 GLU 437 H -0.06 0.42 0.02 -0.55 8.60 8.43 2kqeA8 GLU 437 HA -0.27 0.06 0.53 -0.75 4.29 3.85 2kqeA8 GLU 437 HB2 -0.01 0.12 0.21 -0.04 2.09 2.36 2kqeA8 GLU 437 HB3 -0.57 -0.05 -0.01 -0.04 1.99 1.31 2kqeA8 GLU 437 HG2 -0.19 0.03 0.07 -0.04 2.34 2.20 2kqeA8 GLU 437 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 2kqeA8 TYR 438 H -0.11 0.33 -0.05 -0.55 8.29 7.92 2kqeA8 TYR 438 HA -0.13 0.12 0.80 -0.75 4.56 4.59 2kqeA8 TYR 438 HB2 -0.35 0.06 0.01 -0.04 3.06 2.74 2kqeA8 TYR 438 HB3 -0.23 -0.08 -0.04 -0.04 2.98 2.59 2kqeA8 TYR 438 HD2 -0.05 -0.08 -0.08 -0.04 7.15 6.89 2kqeA8 TYR 438 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2kqeA8 ARG 439 H -0.06 0.03 0.05 -0.55 8.46 7.92 2kqeA8 ARG 439 HA -0.04 0.28 0.90 -0.75 4.34 4.73 2kqeA8 ARG 439 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 2kqeA8 ARG 439 HB3 -0.03 0.06 -0.20 -0.04 1.80 1.58 2kqeA8 ARG 439 HG2 -0.04 -0.10 -0.38 -0.04 1.67 1.11 2kqeA8 ARG 439 HG3 -0.03 -0.08 -0.41 -0.04 1.67 1.11 2kqeA8 ARG 439 HD2 -0.02 0.05 -0.17 -0.04 3.22 3.04 2kqeA8 ARG 439 HD3 -0.01 0.06 -0.11 -0.04 3.22 3.11 2kqeA8 HIS 440 H 0.16 0.16 0.19 -0.55 8.41 8.37 2kqeA8 HIS 440 HA 0.04 0.19 0.86 -0.75 4.63 4.97 2kqeA8 HIS 440 HB2 0.03 -0.01 0.05 -0.04 3.26 3.29 2kqeA8 HIS 440 HB3 0.05 0.08 -0.01 -0.04 3.20 3.27 2kqeA8 HIS 440 HD2 0.14 0.23 0.01 -0.04 6.97 7.30 2kqeA8 HIS 440 HE1 -0.17 0.11 -0.15 -0.04 7.75 7.50 2kqeA8 ASN 441 H 0.06 0.09 0.07 -0.55 8.53 8.20 2kqeA8 ASN 441 HA 0.04 0.19 0.85 -0.75 4.76 5.08 2kqeA8 ASN 441 HB2 0.03 0.02 -0.01 -0.04 2.88 2.89 2kqeA8 ASN 441 HB3 0.06 0.02 -0.18 -0.04 2.79 2.65 2kqeA8 ASN 441 HD21 0.08 -0.06 0.14 -0.04 7.03 7.15 2kqeA8 ASN 441 HD22 0.05 -0.06 0.26 -0.04 7.74 7.94 2kqeA8 THR 442 H 0.02 0.18 0.01 -0.55 8.28 7.94 2kqeA8 THR 442 HA 0.01 0.23 0.77 -0.75 4.39 4.64 2kqeA8 THR 442 HB 0.00 0.01 0.16 -0.04 4.32 4.46 2kqeA8 THR 442 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.13 2kqeA8 LEU 443 H 0.01 0.25 -0.28 -0.55 8.37 7.80 2kqeA8 LEU 443 HA 0.01 0.17 0.78 -0.75 4.35 4.56 2kqeA8 LEU 443 HB2 0.01 -0.10 -0.06 -0.04 1.64 1.46 2kqeA8 LEU 443 HB3 0.01 0.15 -0.08 -0.04 1.64 1.67 2kqeA8 LEU 443 HG 0.01 0.06 0.02 -0.04 1.64 1.69 2kqeA8 LEU 443 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 2kqeA8 LEU 443 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2kqeA8 PRO 444 HA 0.00 0.08 0.44 -0.51 4.44 4.45 2kqeA8 PRO 444 HB2 0.00 -0.07 -0.02 -0.04 2.28 2.15 2kqeA8 PRO 444 HB3 0.00 0.06 0.10 -0.04 2.02 2.13 2kqeA8 PRO 444 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2kqeA8 PRO 444 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 2kqeA8 PRO 444 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 2kqeA8 PRO 444 HD3 0.00 0.19 0.21 -0.04 3.65 4.02 2kqeA8 VAL 445 H 0.00 0.10 0.04 -0.55 8.24 7.83 2kqeA8 VAL 445 HA 0.00 0.18 0.58 -0.75 4.13 4.13 2kqeA8 VAL 445 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 2kqeA8 VAL 445 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 2kqeA8 VAL 445 HG23 0.00 0.07 -0.40 -0.04 0.95 0.58 2kqeA8 ARG 446 H 0.00 0.07 -0.08 -0.55 8.46 7.90 2kqeA8 ARG 446 HA -0.00 0.12 0.42 -0.75 4.34 4.12 2kqeA8 ARG 446 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.88 2kqeA8 ARG 446 HB3 -0.00 0.29 0.09 -0.04 1.80 2.14 2kqeA8 ARG 446 HG2 -0.00 -0.27 -0.24 -0.04 1.67 1.12 2kqeA8 ARG 446 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 2kqeA8 ARG 446 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.16 2kqeA8 ARG 446 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.11 2kqeA8 ASN 447 H -0.00 0.12 0.06 -0.55 8.53 8.16 2kqeA8 ASN 447 HA -0.00 0.09 0.82 -0.75 4.76 4.91 2kqeA8 ASN 447 HB2 -0.00 0.02 0.20 -0.04 2.88 3.06 2kqeA8 ASN 447 HB3 -0.00 0.01 0.13 -0.04 2.79 2.89 2kqeA8 ASN 447 HD21 -0.00 -0.17 0.02 -0.04 7.03 6.83 2kqeA8 ASN 447 HD22 -0.00 0.11 -0.06 -0.04 7.74 7.75 2kqeA8 VAL 448 H 0.00 0.25 0.01 -0.55 8.24 7.95 2kqeA8 VAL 448 HA 0.00 0.21 0.70 -0.75 4.13 4.29 2kqeA8 VAL 448 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 2kqeA8 VAL 448 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2kqeA8 VAL 448 HG23 0.00 0.03 -0.17 -0.04 0.95 0.76 2kqeA8 LEU 449 H 0.00 -0.04 0.01 -0.55 8.37 7.79 2kqeA8 LEU 449 HA 0.00 0.27 0.73 -0.75 4.35 4.60 2kqeA8 LEU 449 HB2 0.00 0.03 -0.18 -0.04 1.64 1.45 2kqeA8 LEU 449 HB3 0.00 -0.04 0.03 -0.04 1.64 1.58 2kqeA8 LEU 449 HG 0.00 0.04 0.09 -0.04 1.64 1.73 2kqeA8 LEU 449 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2kqeA8 LEU 449 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2kqeA8 ASP 450 H 0.00 0.11 -0.23 -0.55 8.40 7.73 2kqeA8 ASP 450 HA -0.00 0.01 0.26 -0.75 4.63 4.15 2kqeA8 ASP 450 HB2 -0.00 0.21 -0.26 -0.04 2.71 2.63 2kqeA8 ASP 450 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 2kqeA8 GLU 451 H -0.00 -0.13 -0.24 -0.55 8.60 7.68 2kqeA8 GLU 451 HA -0.00 0.29 0.70 -0.75 4.29 4.52 2kqeA8 GLU 451 HB2 -0.00 0.01 -0.22 -0.04 2.09 1.84 2kqeA8 GLU 451 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 2kqeA8 GLU 451 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 2kqeA8 GLU 451 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27