============================================================================= 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 -0.678 -0.024 -7.035 -99.200 -91.000 TYR 24 0.840 -0.706 6.578 -9.056 -99.200 -91.000 HIS 30 0.900 -2.810 0.279 -1.042 -99.200 -91.000 TYR 34 0.840 -2.135 -5.472 -0.105 -99.200 -91.000 HIS 36 0.900 2.508 1.338 0.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA10 GLY 405 H 0.00 0.20 0.01 -0.55 8.43 8.10 2kqcA10 GLY 405 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 2kqcA10 GLY 405 HA3 0.00 -0.11 0.16 -0.51 4.01 3.56 2kqcA10 GLY 406 H 0.00 0.16 -0.03 -0.55 8.43 8.01 2kqcA10 GLY 406 HA2 0.00 0.05 0.33 -0.51 4.01 3.89 2kqcA10 GLY 406 HA3 0.00 0.17 0.80 -0.51 4.01 4.47 2kqcA10 VAL 407 H 0.00 0.19 -0.10 -0.55 8.24 7.78 2kqcA10 VAL 407 HA 0.00 0.24 0.89 -0.75 4.13 4.51 2kqcA10 VAL 407 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 2kqcA10 VAL 407 HG13 0.00 0.01 0.07 -0.04 0.97 1.00 2kqcA10 VAL 407 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 2kqcA10 GLN 408 H 0.00 0.15 -0.12 -0.55 8.47 7.95 2kqcA10 GLN 408 HA 0.00 0.26 0.84 -0.75 4.36 4.70 2kqcA10 GLN 408 HB2 0.00 -0.05 -0.06 -0.04 2.15 2.00 2kqcA10 GLN 408 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2kqcA10 GLN 408 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 2kqcA10 GLN 408 HG3 0.00 0.14 -0.32 -0.04 2.39 2.17 2kqcA10 GLN 408 HE21 0.00 -0.20 -0.35 -0.04 6.97 6.38 2kqcA10 GLN 408 HE22 0.00 0.10 -0.20 -0.04 7.69 7.55 2kqcA10 ILE 409 H 0.00 0.19 0.03 -0.55 8.25 7.92 2kqcA10 ILE 409 HA 0.00 0.24 0.82 -0.75 4.18 4.48 2kqcA10 ILE 409 HB 0.00 0.03 0.19 -0.04 1.89 2.06 2kqcA10 ILE 409 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 2kqcA10 ILE 409 HG13 0.00 -0.08 -0.37 -0.04 1.21 0.72 2kqcA10 ILE 409 HG23 0.00 -0.01 0.11 -0.04 0.93 0.98 2kqcA10 ILE 409 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 2kqcA10 VAL 410 H 0.00 0.24 -0.35 -0.55 8.24 7.58 2kqcA10 VAL 410 HA 0.00 0.14 0.59 -0.75 4.13 4.11 2kqcA10 VAL 410 HB 0.00 0.03 0.11 -0.04 2.12 2.23 2kqcA10 VAL 410 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2kqcA10 VAL 410 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 2kqcA10 GLY 411 H 0.00 0.38 -0.08 -0.55 8.43 8.18 2kqcA10 GLY 411 HA2 0.00 -0.00 0.27 -0.51 4.01 3.77 2kqcA10 GLY 411 HA3 0.00 0.18 0.55 -0.51 4.01 4.23 2kqcA10 GLN 412 H 0.00 0.06 -0.20 -0.55 8.47 7.78 2kqcA10 GLN 412 HA 0.00 0.08 0.23 -0.75 4.36 3.92 2kqcA10 GLN 412 HB2 0.00 0.07 0.00 -0.04 2.15 2.18 2kqcA10 GLN 412 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2kqcA10 GLN 412 HG2 0.00 0.04 -0.01 -0.04 2.40 2.39 2kqcA10 GLN 412 HG3 0.00 -0.16 0.01 -0.04 2.39 2.19 2kqcA10 GLN 412 HE21 -0.00 -0.10 -0.18 -0.04 6.97 6.65 2kqcA10 GLN 412 HE22 -0.00 0.17 -0.09 -0.04 7.69 7.74 2kqcA10 ASP 413 H 0.00 -0.07 -0.65 -0.55 8.40 7.13 2kqcA10 ASP 413 HA 0.00 0.13 0.36 -0.75 4.63 4.36 2kqcA10 ASP 413 HB2 0.00 0.02 -0.61 -0.04 2.71 2.08 2kqcA10 ASP 413 HB3 -0.00 -0.05 0.11 -0.04 2.70 2.72 2kqcA10 GLU 414 H 0.00 0.29 -0.05 -0.55 8.60 8.30 2kqcA10 GLU 414 HA -0.00 0.16 0.71 -0.75 4.29 4.40 2kqcA10 GLU 414 HB2 -0.00 -0.10 0.07 -0.04 2.09 2.02 2kqcA10 GLU 414 HB3 -0.00 0.07 0.21 -0.04 1.99 2.22 2kqcA10 GLU 414 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 2kqcA10 GLU 414 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 2kqcA10 THR 415 H -0.00 0.31 -0.55 -0.55 8.28 7.49 2kqcA10 THR 415 HA -0.01 0.18 0.71 -0.75 4.39 4.52 2kqcA10 THR 415 HB -0.00 0.09 -0.12 -0.04 4.32 4.25 2kqcA10 THR 415 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 2kqcA10 ASP 416 H -0.01 0.16 -0.05 -0.55 8.40 7.95 2kqcA10 ASP 416 HA -0.01 0.22 0.76 -0.75 4.63 4.85 2kqcA10 ASP 416 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 2kqcA10 ASP 416 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2kqcA10 ASP 417 H -0.02 0.05 -0.23 -0.55 8.40 7.65 2kqcA10 ASP 417 HA -0.03 0.23 0.79 -0.75 4.63 4.88 2kqcA10 ASP 417 HB2 -0.03 -0.09 -0.11 -0.04 2.71 2.44 2kqcA10 ASP 417 HB3 -0.04 0.04 0.09 -0.04 2.70 2.75 2kqcA10 ARG 418 H -0.03 0.14 -0.27 -0.55 8.46 7.74 2kqcA10 ARG 418 HA -0.09 0.30 0.72 -0.75 4.34 4.53 2kqcA10 ARG 418 HB2 -0.03 -0.01 -0.03 -0.04 1.90 1.79 2kqcA10 ARG 418 HB3 -0.05 -0.06 -0.27 -0.04 1.80 1.38 2kqcA10 ARG 418 HG2 -0.04 -0.27 -0.32 -0.04 1.67 1.00 2kqcA10 ARG 418 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.47 2kqcA10 ARG 418 HD2 -0.04 0.02 -0.13 -0.04 3.22 3.02 2kqcA10 ARG 418 HD3 -0.08 -0.04 -0.49 -0.04 3.22 2.57 2kqcA10 PRO 419 HA -0.01 0.12 0.48 -0.51 4.44 4.52 2kqcA10 PRO 419 HB2 0.08 0.02 0.12 -0.04 2.28 2.47 2kqcA10 PRO 419 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 2kqcA10 PRO 419 HG2 -0.08 -0.14 0.18 -0.04 2.03 1.95 2kqcA10 PRO 419 HG3 -0.23 0.04 0.15 -0.04 2.03 1.95 2kqcA10 PRO 419 HD2 -0.16 0.05 0.26 -0.04 3.68 3.79 2kqcA10 PRO 419 HD3 -0.16 0.23 0.29 -0.04 3.65 3.97 2kqcA10 GLU 420 H 0.19 0.11 0.01 -0.55 8.60 8.37 2kqcA10 GLU 420 HA -0.03 0.03 0.39 -0.75 4.29 3.93 2kqcA10 GLU 420 HB2 -0.02 0.07 -0.02 -0.04 2.09 2.07 2kqcA10 GLU 420 HB3 -0.00 0.23 0.22 -0.04 1.99 2.40 2kqcA10 GLU 420 HG2 0.01 0.05 -0.36 -0.04 2.34 1.99 2kqcA10 GLU 420 HG3 0.04 -0.11 -0.09 -0.04 2.34 2.13 2kqcA10 CYS 421 H -0.18 0.47 0.22 -0.55 8.50 8.45 2kqcA10 CYS 421 HA -0.42 0.02 0.39 -0.75 4.58 3.81 2kqcA10 CYS 421 HB2 -0.53 0.01 -0.05 -0.04 2.97 2.35 2kqcA10 CYS 421 HB3 -0.49 0.07 0.01 -0.04 2.97 2.52 2kqcA10 PRO 422 HA -0.15 0.17 0.40 -0.51 4.44 4.34 2kqcA10 PRO 422 HB2 -0.35 0.03 -0.02 -0.04 2.28 1.91 2kqcA10 PRO 422 HB3 -0.25 0.05 0.11 -0.04 2.02 1.89 2kqcA10 PRO 422 HG2 -0.91 -0.06 0.11 -0.04 2.03 1.14 2kqcA10 PRO 422 HG3 -0.48 0.05 0.09 -0.04 2.03 1.65 2kqcA10 PRO 422 HD2 -0.52 0.02 0.22 -0.04 3.68 3.36 2kqcA10 PRO 422 HD3 -0.58 0.20 0.21 -0.04 3.65 3.44 2kqcA10 TYR 423 H -0.47 0.05 -0.11 -0.55 8.29 7.22 2kqcA10 TYR 423 HA -0.02 0.04 0.23 -0.75 4.56 4.06 2kqcA10 TYR 423 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 2kqcA10 TYR 423 HB3 -0.01 0.06 -0.34 -0.04 2.98 2.65 2kqcA10 TYR 423 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 2kqcA10 TYR 423 HE2 -0.21 0.00 -0.01 -0.04 6.85 6.60 2kqcA10 GLY 424 H 0.13 -0.03 -0.55 -0.55 8.43 7.44 2kqcA10 GLY 424 HA2 0.09 0.08 0.24 -0.51 4.01 3.92 2kqcA10 GLY 424 HA3 0.08 0.13 0.44 -0.51 4.01 4.15 2kqcA10 PRO 425 HA 0.09 0.09 0.47 -0.51 4.44 4.58 2kqcA10 PRO 425 HB2 0.05 0.00 0.00 -0.04 2.28 2.29 2kqcA10 PRO 425 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 2kqcA10 PRO 425 HG2 0.06 -0.02 0.15 -0.04 2.03 2.18 2kqcA10 PRO 425 HG3 0.05 0.04 0.12 -0.04 2.03 2.19 2kqcA10 PRO 425 HD2 0.07 0.27 0.34 -0.04 3.68 4.32 2kqcA10 PRO 425 HD3 0.06 0.14 0.22 -0.04 3.65 4.03 2kqcA10 SER 426 H 0.10 0.29 -0.12 -0.55 8.46 8.18 2kqcA10 SER 426 HA 0.09 0.10 0.43 -0.75 4.49 4.36 2kqcA10 SER 426 HB2 0.12 0.08 0.12 -0.04 3.95 4.23 2kqcA10 SER 426 HB3 0.12 -0.05 0.15 -0.04 3.93 4.11 2kqcA10 CYS 427 H 0.09 0.45 -0.83 -0.55 8.50 7.67 2kqcA10 CYS 427 HA -0.29 0.02 0.65 -0.75 4.58 4.21 2kqcA10 CYS 427 HB2 0.36 -0.02 -0.17 -0.04 2.97 3.10 2kqcA10 CYS 427 HB3 0.05 0.10 0.08 -0.04 2.97 3.17 2kqcA10 TYR 428 H -0.86 0.16 0.08 -0.55 8.29 7.12 2kqcA10 TYR 428 HA -0.08 0.26 0.81 -0.75 4.56 4.80 2kqcA10 TYR 428 HB2 -0.07 -0.01 0.13 -0.04 3.06 3.06 2kqcA10 TYR 428 HB3 -0.07 0.04 -0.13 -0.04 2.98 2.78 2kqcA10 TYR 428 HD2 -0.10 0.05 -0.11 -0.04 7.15 6.94 2kqcA10 TYR 428 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.69 2kqcA10 ARG 429 H -0.39 0.02 -0.14 -0.55 8.46 7.40 2kqcA10 ARG 429 HA -0.12 0.15 0.62 -0.75 4.34 4.24 2kqcA10 ARG 429 HB2 -0.23 -0.01 0.03 -0.04 1.90 1.66 2kqcA10 ARG 429 HB3 -0.54 -0.00 0.04 -0.04 1.80 1.25 2kqcA10 ARG 429 HG2 -0.22 0.02 -0.04 -0.04 1.67 1.39 2kqcA10 ARG 429 HG3 -0.32 -0.06 -0.20 -0.04 1.67 1.05 2kqcA10 ARG 429 HD2 -0.65 0.01 -0.00 -0.04 3.22 2.54 2kqcA10 ARG 429 HD3 -0.51 0.01 -0.03 -0.04 3.22 2.64 2kqcA10 LYS 430 H -0.03 0.15 0.04 -0.55 8.42 8.02 2kqcA10 LYS 430 HA 0.03 0.22 0.85 -0.75 4.32 4.66 2kqcA10 LYS 430 HB2 0.01 0.07 -0.12 -0.04 1.87 1.79 2kqcA10 LYS 430 HB3 0.01 -0.03 0.20 -0.04 1.79 1.93 2kqcA10 LYS 430 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 2kqcA10 LYS 430 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2kqcA10 LYS 430 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 2kqcA10 LYS 430 HD3 0.02 -0.03 -0.30 -0.04 1.68 1.34 2kqcA10 LYS 430 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2kqcA10 LYS 430 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 2kqcA10 ASN 431 H 0.10 0.24 0.00 -0.55 8.53 8.32 2kqcA10 ASN 431 HA 0.05 0.28 0.93 -0.75 4.76 5.26 2kqcA10 ASN 431 HB2 0.14 -0.00 0.00 -0.04 2.88 2.99 2kqcA10 ASN 431 HB3 0.12 -0.16 -0.00 -0.04 2.79 2.71 2kqcA10 ASN 431 HD21 0.04 -0.04 0.08 -0.04 7.03 7.07 2kqcA10 ASN 431 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 2kqcA10 PRO 432 HA 0.04 0.17 0.49 -0.51 4.44 4.64 2kqcA10 PRO 432 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 2kqcA10 PRO 432 HB3 0.03 0.09 0.11 -0.04 2.02 2.20 2kqcA10 PRO 432 HG2 0.04 -0.03 0.16 -0.04 2.03 2.16 2kqcA10 PRO 432 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 2kqcA10 PRO 432 HD2 0.05 0.07 0.26 -0.04 3.68 4.02 2kqcA10 PRO 432 HD3 0.04 0.25 0.22 -0.04 3.65 4.11 2kqcA10 GLN 433 H 0.07 0.18 0.05 -0.55 8.47 8.21 2kqcA10 GLN 433 HA 0.03 0.16 0.51 -0.75 4.36 4.30 2kqcA10 GLN 433 HB2 0.03 0.06 0.10 -0.04 2.15 2.30 2kqcA10 GLN 433 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2kqcA10 GLN 433 HG2 0.06 0.06 -0.00 -0.04 2.40 2.48 2kqcA10 GLN 433 HG3 0.09 -0.12 0.01 -0.04 2.39 2.34 2kqcA10 GLN 433 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 2kqcA10 GLN 433 HE22 0.13 0.02 -0.10 -0.04 7.69 7.69 2kqcA10 HIS 434 H 0.18 0.05 -0.61 -0.55 8.41 7.48 2kqcA10 HIS 434 HA 0.20 0.09 0.45 -0.75 4.63 4.62 2kqcA10 HIS 434 HB2 0.11 -0.04 0.00 -0.04 3.26 3.30 2kqcA10 HIS 434 HB3 0.10 0.07 0.00 -0.04 3.20 3.33 2kqcA10 HIS 434 HD2 0.14 0.09 -0.15 -0.04 6.97 7.00 2kqcA10 HIS 434 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 2kqcA10 LYS 435 H 0.08 0.24 -0.27 -0.55 8.42 7.92 2kqcA10 LYS 435 HA 0.04 0.16 0.58 -0.75 4.32 4.34 2kqcA10 LYS 435 HB2 0.04 0.07 0.14 -0.04 1.87 2.09 2kqcA10 LYS 435 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 2kqcA10 LYS 435 HG2 0.03 -0.00 0.04 -0.04 1.46 1.48 2kqcA10 LYS 435 HG3 0.06 0.02 0.00 -0.04 1.46 1.50 2kqcA10 LYS 435 HD2 0.11 0.03 0.07 -0.04 1.69 1.86 2kqcA10 LYS 435 HD3 0.05 -0.00 0.03 -0.04 1.68 1.72 2kqcA10 LYS 435 HE2 0.14 -0.01 -0.08 -0.04 2.99 3.00 2kqcA10 LYS 435 HE3 0.09 -0.10 0.04 -0.04 2.99 2.98 2kqcA10 ILE 436 H 0.01 0.01 -0.36 -0.55 8.25 7.36 2kqcA10 ILE 436 HA -0.03 0.18 0.72 -0.75 4.18 4.29 2kqcA10 ILE 436 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 2kqcA10 ILE 436 HG12 -0.04 0.03 0.03 -0.04 1.49 1.46 2kqcA10 ILE 436 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.10 2kqcA10 ILE 436 HG23 0.00 0.08 0.12 -0.04 0.93 1.10 2kqcA10 ILE 436 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 2kqcA10 GLU 437 H -0.06 0.31 -0.05 -0.55 8.60 8.26 2kqcA10 GLU 437 HA -0.26 0.09 0.59 -0.75 4.29 3.96 2kqcA10 GLU 437 HB2 -0.06 0.18 0.20 -0.04 2.09 2.37 2kqcA10 GLU 437 HB3 -0.77 -0.05 -0.03 -0.04 1.99 1.09 2kqcA10 GLU 437 HG2 -0.19 0.03 0.05 -0.04 2.34 2.20 2kqcA10 GLU 437 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.24 2kqcA10 TYR 438 H -0.11 0.28 -0.11 -0.55 8.29 7.80 2kqcA10 TYR 438 HA -0.12 0.11 0.82 -0.75 4.56 4.62 2kqcA10 TYR 438 HB2 -0.38 0.10 0.03 -0.04 3.06 2.77 2kqcA10 TYR 438 HB3 -0.24 -0.08 0.01 -0.04 2.98 2.62 2kqcA10 TYR 438 HD2 -0.06 -0.09 -0.10 -0.04 7.15 6.86 2kqcA10 TYR 438 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2kqcA10 ARG 439 H -0.04 0.05 0.07 -0.55 8.46 7.98 2kqcA10 ARG 439 HA -0.00 0.28 0.87 -0.75 4.34 4.73 2kqcA10 ARG 439 HB2 0.00 -0.11 0.06 -0.04 1.90 1.81 2kqcA10 ARG 439 HB3 -0.02 0.10 -0.16 -0.04 1.80 1.68 2kqcA10 ARG 439 HG2 -0.03 -0.02 -0.51 -0.04 1.67 1.07 2kqcA10 ARG 439 HG3 -0.04 -0.04 -0.19 -0.04 1.67 1.36 2kqcA10 ARG 439 HD2 -0.00 -0.27 -0.01 -0.04 3.22 2.90 2kqcA10 ARG 439 HD3 -0.01 0.09 -0.09 -0.04 3.22 3.17 2kqcA10 HIS 440 H 0.17 0.15 0.15 -0.55 8.41 8.33 2kqcA10 HIS 440 HA 0.04 0.21 0.83 -0.75 4.63 4.95 2kqcA10 HIS 440 HB2 0.03 -0.03 0.05 -0.04 3.26 3.28 2kqcA10 HIS 440 HB3 0.05 0.14 0.04 -0.04 3.20 3.38 2kqcA10 HIS 440 HD2 0.12 0.16 -0.01 -0.04 6.97 7.20 2kqcA10 HIS 440 HE1 -0.16 0.12 -0.14 -0.04 7.75 7.54 2kqcA10 ASN 441 H 0.07 -0.07 0.01 -0.55 8.53 7.99 2kqcA10 ASN 441 HA 0.05 0.19 0.64 -0.75 4.76 4.89 2kqcA10 ASN 441 HB2 0.03 -0.12 0.13 -0.04 2.88 2.88 2kqcA10 ASN 441 HB3 0.03 0.06 -0.00 -0.04 2.79 2.83 2kqcA10 ASN 441 HD21 0.05 -0.04 0.10 -0.04 7.03 7.10 2kqcA10 ASN 441 HD22 0.06 0.06 0.03 -0.04 7.74 7.85 2kqcA10 THR 442 H 0.02 -0.04 0.01 -0.55 8.28 7.72 2kqcA10 THR 442 HA 0.00 0.05 0.31 -0.75 4.39 3.99 2kqcA10 THR 442 HB 0.01 0.20 0.26 -0.04 4.32 4.74 2kqcA10 THR 442 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 2kqcA10 LEU 443 H 0.01 -0.01 0.04 -0.55 8.37 7.86 2kqcA10 LEU 443 HA 0.01 0.20 0.66 -0.75 4.35 4.46 2kqcA10 LEU 443 HB2 0.01 -0.10 0.06 -0.04 1.64 1.57 2kqcA10 LEU 443 HB3 0.01 0.12 0.02 -0.04 1.64 1.75 2kqcA10 LEU 443 HG 0.01 0.07 -0.00 -0.04 1.64 1.68 2kqcA10 LEU 443 HD13 0.02 -0.01 -0.30 -0.04 0.93 0.60 2kqcA10 LEU 443 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2kqcA10 PRO 444 HA 0.00 0.11 0.47 -0.51 4.44 4.51 2kqcA10 PRO 444 HB2 0.00 -0.15 -0.07 -0.04 2.28 2.03 2kqcA10 PRO 444 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2kqcA10 PRO 444 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 2kqcA10 PRO 444 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2kqcA10 PRO 444 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 2kqcA10 PRO 444 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 2kqcA10 VAL 445 H 0.00 0.12 0.06 -0.55 8.24 7.87 2kqcA10 VAL 445 HA 0.00 0.18 0.69 -0.75 4.13 4.25 2kqcA10 VAL 445 HB -0.00 0.00 0.10 -0.04 2.12 2.18 2kqcA10 VAL 445 HG13 -0.00 -0.00 0.10 -0.04 0.97 1.02 2kqcA10 VAL 445 HG23 0.00 0.11 -0.30 -0.04 0.95 0.72 2kqcA10 ARG 446 H 0.00 0.06 -0.12 -0.55 8.46 7.84 2kqcA10 ARG 446 HA -0.00 0.11 0.42 -0.75 4.34 4.12 2kqcA10 ARG 446 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2kqcA10 ARG 446 HB3 -0.00 0.30 0.13 -0.04 1.80 2.18 2kqcA10 ARG 446 HG2 -0.00 -0.27 -0.28 -0.04 1.67 1.09 2kqcA10 ARG 446 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.60 2kqcA10 ARG 446 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 2kqcA10 ARG 446 HD3 -0.00 0.10 -0.08 -0.04 3.22 3.20 2kqcA10 ASN 447 H 0.00 0.13 0.04 -0.55 8.53 8.15 2kqcA10 ASN 447 HA 0.00 0.12 0.90 -0.75 4.76 5.03 2kqcA10 ASN 447 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2kqcA10 ASN 447 HB3 0.00 0.06 0.21 -0.04 2.79 3.02 2kqcA10 ASN 447 HD21 0.00 0.04 -0.38 -0.04 7.03 6.65 2kqcA10 ASN 447 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 2kqcA10 VAL 448 H 0.00 0.23 -0.12 -0.55 8.24 7.80 2kqcA10 VAL 448 HA 0.00 0.21 0.70 -0.75 4.13 4.29 2kqcA10 VAL 448 HB 0.00 0.01 -0.01 -0.04 2.12 2.08 2kqcA10 VAL 448 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 2kqcA10 VAL 448 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.71 2kqcA10 LEU 449 H 0.00 -0.03 -0.08 -0.55 8.37 7.72 2kqcA10 LEU 449 HA 0.00 0.21 0.62 -0.75 4.35 4.43 2kqcA10 LEU 449 HB2 0.00 0.05 0.14 -0.04 1.64 1.78 2kqcA10 LEU 449 HB3 0.00 0.06 -0.21 -0.04 1.64 1.45 2kqcA10 LEU 449 HG 0.00 -0.01 -0.29 -0.04 1.64 1.30 2kqcA10 LEU 449 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 2kqcA10 LEU 449 HD23 0.00 -0.03 -0.17 -0.04 0.89 0.66 2kqcA10 ASP 450 H 0.00 0.05 -0.17 -0.55 8.40 7.74 2kqcA10 ASP 450 HA 0.00 -0.05 0.35 -0.75 4.63 4.17 2kqcA10 ASP 450 HB2 0.00 -0.03 -0.28 -0.04 2.71 2.36 2kqcA10 ASP 450 HB3 0.00 0.17 0.18 -0.04 2.70 3.01 2kqcA10 GLU 451 H 0.00 0.06 0.01 -0.55 8.60 8.13 2kqcA10 GLU 451 HA 0.00 0.30 0.69 -0.75 4.29 4.53 2kqcA10 GLU 451 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 2kqcA10 GLU 451 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 2kqcA10 GLU 451 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 2kqcA10 GLU 451 HG3 0.00 0.22 -0.47 -0.04 2.34 2.05