============================================================================= 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 -0.485 0.149 -7.071 -99.200 -91.000 TYR 24 0.840 -0.573 6.724 -8.963 -99.200 -91.000 HIS 30 0.900 -2.678 0.143 -0.947 -99.200 -91.000 TYR 34 0.840 -2.334 -5.979 0.000 -99.200 -91.000 HIS 36 0.900 2.341 1.175 0.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA11 GLY 405 H 0.00 -0.00 0.08 -0.55 8.43 7.96 2kqcA11 GLY 405 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 2kqcA11 GLY 405 HA3 0.00 -0.08 0.15 -0.51 4.01 3.57 2kqcA11 GLY 406 H 0.00 0.06 -0.03 -0.55 8.43 7.92 2kqcA11 GLY 406 HA2 0.00 -0.06 0.34 -0.51 4.01 3.79 2kqcA11 GLY 406 HA3 0.00 0.25 0.78 -0.51 4.01 4.53 2kqcA11 VAL 407 H 0.00 0.14 0.05 -0.55 8.24 7.88 2kqcA11 VAL 407 HA 0.00 0.24 0.82 -0.75 4.13 4.44 2kqcA11 VAL 407 HB 0.00 -0.01 0.19 -0.04 2.12 2.25 2kqcA11 VAL 407 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 2kqcA11 VAL 407 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.82 2kqcA11 GLN 408 H 0.00 0.29 -0.32 -0.55 8.47 7.90 2kqcA11 GLN 408 HA 0.00 0.20 0.70 -0.75 4.36 4.51 2kqcA11 GLN 408 HB2 0.00 -0.04 -0.14 -0.04 2.15 1.94 2kqcA11 GLN 408 HB3 0.00 -0.07 0.02 -0.04 2.02 1.93 2kqcA11 GLN 408 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2kqcA11 GLN 408 HG3 0.00 0.29 -0.07 -0.04 2.39 2.57 2kqcA11 GLN 408 HE21 0.00 -0.19 -0.23 -0.04 6.97 6.52 2kqcA11 GLN 408 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 2kqcA11 ILE 409 H 0.00 0.17 0.02 -0.55 8.25 7.89 2kqcA11 ILE 409 HA 0.00 0.24 0.73 -0.75 4.18 4.41 2kqcA11 ILE 409 HB 0.01 0.01 0.15 -0.04 1.89 2.02 2kqcA11 ILE 409 HG12 0.01 0.08 -0.13 -0.04 1.49 1.40 2kqcA11 ILE 409 HG13 0.01 -0.08 -0.23 -0.04 1.21 0.86 2kqcA11 ILE 409 HG23 0.01 -0.02 0.09 -0.04 0.93 0.97 2kqcA11 ILE 409 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 2kqcA11 VAL 410 H 0.00 0.24 -0.49 -0.55 8.24 7.45 2kqcA11 VAL 410 HA 0.00 0.16 0.80 -0.75 4.13 4.33 2kqcA11 VAL 410 HB 0.00 0.04 0.11 -0.04 2.12 2.23 2kqcA11 VAL 410 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 2kqcA11 VAL 410 HG23 0.00 0.00 -0.13 -0.04 0.95 0.79 2kqcA11 GLY 411 H 0.00 0.17 -0.12 -0.55 8.43 7.93 2kqcA11 GLY 411 HA2 0.00 -0.08 0.28 -0.51 4.01 3.71 2kqcA11 GLY 411 HA3 0.00 0.25 0.77 -0.51 4.01 4.52 2kqcA11 GLN 412 H 0.00 0.03 0.03 -0.55 8.47 7.99 2kqcA11 GLN 412 HA 0.00 0.17 0.40 -0.75 4.36 4.17 2kqcA11 GLN 412 HB2 0.00 -0.13 0.10 -0.04 2.15 2.09 2kqcA11 GLN 412 HB3 0.00 0.09 0.01 -0.04 2.02 2.09 2kqcA11 GLN 412 HG2 0.01 0.07 0.01 -0.04 2.40 2.45 2kqcA11 GLN 412 HG3 0.01 -0.13 -0.05 -0.04 2.39 2.17 2kqcA11 GLN 412 HE21 0.00 -0.24 0.10 -0.04 6.97 6.79 2kqcA11 GLN 412 HE22 0.01 0.11 0.05 -0.04 7.69 7.82 2kqcA11 ASP 413 H 0.00 -0.09 -0.04 -0.55 8.40 7.72 2kqcA11 ASP 413 HA -0.00 0.15 0.31 -0.75 4.63 4.33 2kqcA11 ASP 413 HB2 0.00 0.11 -0.56 -0.04 2.71 2.22 2kqcA11 ASP 413 HB3 -0.00 -0.01 -0.04 -0.04 2.70 2.61 2kqcA11 GLU 414 H -0.00 0.05 0.00 -0.55 8.60 8.10 2kqcA11 GLU 414 HA -0.00 0.01 0.31 -0.75 4.29 3.85 2kqcA11 GLU 414 HB2 -0.00 -0.03 -0.21 -0.04 2.09 1.81 2kqcA11 GLU 414 HB3 -0.01 0.22 0.16 -0.04 1.99 2.32 2kqcA11 GLU 414 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.34 2kqcA11 GLU 414 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2kqcA11 THR 415 H -0.00 -0.01 -0.12 -0.55 8.28 7.60 2kqcA11 THR 415 HA -0.01 0.26 0.76 -0.75 4.39 4.64 2kqcA11 THR 415 HB 0.00 0.03 0.20 -0.04 4.32 4.51 2kqcA11 THR 415 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 2kqcA11 ASP 416 H -0.01 0.31 -0.27 -0.55 8.40 7.88 2kqcA11 ASP 416 HA -0.01 0.23 0.86 -0.75 4.63 4.96 2kqcA11 ASP 416 HB2 -0.01 -0.02 -0.00 -0.04 2.71 2.64 2kqcA11 ASP 416 HB3 -0.01 0.08 0.20 -0.04 2.70 2.94 2kqcA11 ASP 417 H -0.02 0.09 -0.08 -0.55 8.40 7.84 2kqcA11 ASP 417 HA -0.02 0.22 0.81 -0.75 4.63 4.89 2kqcA11 ASP 417 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 2kqcA11 ASP 417 HB3 -0.03 0.02 0.19 -0.04 2.70 2.85 2kqcA11 ARG 418 H -0.02 0.04 -0.09 -0.55 8.46 7.83 2kqcA11 ARG 418 HA -0.07 0.26 0.72 -0.75 4.34 4.50 2kqcA11 ARG 418 HB2 -0.03 -0.05 -0.06 -0.04 1.90 1.72 2kqcA11 ARG 418 HB3 -0.07 -0.07 -0.09 -0.04 1.80 1.53 2kqcA11 ARG 418 HG2 -0.04 -0.26 -0.19 -0.04 1.67 1.14 2kqcA11 ARG 418 HG3 -0.04 0.01 -0.16 -0.04 1.67 1.45 2kqcA11 ARG 418 HD2 -0.07 0.08 -0.18 -0.04 3.22 3.00 2kqcA11 ARG 418 HD3 -0.13 0.13 -0.25 -0.04 3.22 2.93 2kqcA11 PRO 419 HA 0.00 0.16 0.59 -0.51 4.44 4.68 2kqcA11 PRO 419 HB2 0.10 0.03 0.13 -0.04 2.28 2.50 2kqcA11 PRO 419 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2kqcA11 PRO 419 HG2 0.12 -0.05 0.17 -0.04 2.03 2.23 2kqcA11 PRO 419 HG3 -0.08 0.06 0.14 -0.04 2.03 2.10 2kqcA11 PRO 419 HD2 -0.09 -0.02 0.33 -0.04 3.68 3.86 2kqcA11 PRO 419 HD3 -0.13 0.22 0.32 -0.04 3.65 4.02 2kqcA11 GLU 420 H 0.20 0.15 0.06 -0.55 8.60 8.47 2kqcA11 GLU 420 HA -0.03 -0.03 0.31 -0.75 4.29 3.78 2kqcA11 GLU 420 HB2 -0.03 0.05 -0.09 -0.04 2.09 1.97 2kqcA11 GLU 420 HB3 -0.01 0.27 0.08 -0.04 1.99 2.29 2kqcA11 GLU 420 HG2 0.04 -0.14 -0.19 -0.04 2.34 2.01 2kqcA11 GLU 420 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.17 2kqcA11 CYS 421 H -0.19 0.47 0.04 -0.55 8.50 8.27 2kqcA11 CYS 421 HA -0.23 0.03 0.45 -0.75 4.58 4.07 2kqcA11 CYS 421 HB2 -0.47 0.12 -0.03 -0.04 2.97 2.55 2kqcA11 CYS 421 HB3 -0.50 0.07 0.09 -0.04 2.97 2.59 2kqcA11 PRO 422 HA -0.16 0.14 0.35 -0.51 4.44 4.26 2kqcA11 PRO 422 HB2 -0.36 0.04 -0.01 -0.04 2.28 1.91 2kqcA11 PRO 422 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 2kqcA11 PRO 422 HG2 -0.85 -0.07 0.12 -0.04 2.03 1.19 2kqcA11 PRO 422 HG3 -0.45 0.06 0.09 -0.04 2.03 1.69 2kqcA11 PRO 422 HD2 -0.31 0.03 0.23 -0.04 3.68 3.58 2kqcA11 PRO 422 HD3 -0.51 0.21 0.22 -0.04 3.65 3.53 2kqcA11 TYR 423 H -0.48 0.05 -0.09 -0.55 8.29 7.22 2kqcA11 TYR 423 HA 0.01 0.06 0.22 -0.75 4.56 4.09 2kqcA11 TYR 423 HB2 0.12 -0.09 0.02 -0.04 3.06 3.08 2kqcA11 TYR 423 HB3 0.03 0.06 -0.50 -0.04 2.98 2.54 2kqcA11 TYR 423 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 2kqcA11 TYR 423 HE2 -0.16 0.00 0.01 -0.04 6.85 6.66 2kqcA11 GLY 424 H 0.28 0.03 -0.21 -0.55 8.43 7.99 2kqcA11 GLY 424 HA2 0.14 0.00 0.29 -0.51 4.01 3.94 2kqcA11 GLY 424 HA3 0.09 0.21 0.49 -0.51 4.01 4.29 2kqcA11 PRO 425 HA 0.08 0.10 0.45 -0.51 4.44 4.56 2kqcA11 PRO 425 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 2kqcA11 PRO 425 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 2kqcA11 PRO 425 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 2kqcA11 PRO 425 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 2kqcA11 PRO 425 HD2 0.08 0.49 0.42 -0.04 3.68 4.62 2kqcA11 PRO 425 HD3 0.06 0.05 0.21 -0.04 3.65 3.93 2kqcA11 SER 426 H 0.14 0.32 -0.69 -0.55 8.46 7.68 2kqcA11 SER 426 HA 0.12 0.20 0.72 -0.75 4.49 4.78 2kqcA11 SER 426 HB2 0.15 -0.05 0.16 -0.04 3.95 4.16 2kqcA11 SER 426 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2kqcA11 CYS 427 H 0.11 0.38 -0.50 -0.55 8.50 7.94 2kqcA11 CYS 427 HA -0.38 0.07 0.78 -0.75 4.58 4.30 2kqcA11 CYS 427 HB2 0.36 -0.15 -0.04 -0.04 2.97 3.10 2kqcA11 CYS 427 HB3 0.12 0.13 0.16 -0.04 2.97 3.34 2kqcA11 TYR 428 H -0.90 0.18 0.02 -0.55 8.29 7.04 2kqcA11 TYR 428 HA -0.08 0.25 0.80 -0.75 4.56 4.78 2kqcA11 TYR 428 HB2 -0.07 -0.00 0.14 -0.04 3.06 3.09 2kqcA11 TYR 428 HB3 -0.07 0.04 -0.14 -0.04 2.98 2.78 2kqcA11 TYR 428 HD2 -0.10 0.01 -0.09 -0.04 7.15 6.92 2kqcA11 TYR 428 HE2 -0.10 0.01 -0.01 -0.04 6.85 6.70 2kqcA11 ARG 429 H -0.28 0.10 -0.17 -0.55 8.46 7.56 2kqcA11 ARG 429 HA -0.14 0.19 0.80 -0.75 4.34 4.43 2kqcA11 ARG 429 HB2 -0.22 -0.00 0.04 -0.04 1.90 1.67 2kqcA11 ARG 429 HB3 -0.51 -0.00 0.01 -0.04 1.80 1.26 2kqcA11 ARG 429 HG2 -0.24 -0.00 0.04 -0.04 1.67 1.42 2kqcA11 ARG 429 HG3 -0.19 -0.07 -0.18 -0.04 1.67 1.19 2kqcA11 ARG 429 HD2 -0.32 0.03 0.00 -0.04 3.22 2.89 2kqcA11 ARG 429 HD3 -1.41 0.02 -0.01 -0.04 3.22 1.78 2kqcA11 LYS 430 H -0.04 0.16 0.04 -0.55 8.42 8.03 2kqcA11 LYS 430 HA 0.01 0.23 0.85 -0.75 4.32 4.66 2kqcA11 LYS 430 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 2kqcA11 LYS 430 HB3 0.01 -0.01 0.23 -0.04 1.79 1.97 2kqcA11 LYS 430 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 2kqcA11 LYS 430 HG3 0.01 0.01 -0.02 -0.04 1.46 1.43 2kqcA11 LYS 430 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2kqcA11 LYS 430 HD3 0.00 0.06 -0.20 -0.04 1.68 1.49 2kqcA11 LYS 430 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2kqcA11 LYS 430 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2kqcA11 ASN 431 H 0.06 0.19 -0.09 -0.55 8.53 8.14 2kqcA11 ASN 431 HA 0.03 0.28 0.89 -0.75 4.76 5.21 2kqcA11 ASN 431 HB2 0.01 0.00 -0.01 -0.04 2.88 2.84 2kqcA11 ASN 431 HB3 0.14 -0.24 -0.01 -0.04 2.79 2.64 2kqcA11 ASN 431 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2kqcA11 ASN 431 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 2kqcA11 PRO 432 HA 0.04 0.17 0.45 -0.51 4.44 4.59 2kqcA11 PRO 432 HB2 0.02 0.07 -0.00 -0.04 2.28 2.34 2kqcA11 PRO 432 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2kqcA11 PRO 432 HG2 0.03 -0.04 0.15 -0.04 2.03 2.13 2kqcA11 PRO 432 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 2kqcA11 PRO 432 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 2kqcA11 PRO 432 HD3 0.03 0.26 0.23 -0.04 3.65 4.13 2kqcA11 GLN 433 H 0.05 0.16 0.03 -0.55 8.47 8.16 2kqcA11 GLN 433 HA 0.02 0.15 0.39 -0.75 4.36 4.17 2kqcA11 GLN 433 HB2 0.03 0.07 0.05 -0.04 2.15 2.25 2kqcA11 GLN 433 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 2kqcA11 GLN 433 HG2 0.06 0.06 -0.00 -0.04 2.40 2.47 2kqcA11 GLN 433 HG3 0.08 -0.16 0.03 -0.04 2.39 2.31 2kqcA11 GLN 433 HE21 0.04 0.04 -0.09 -0.04 6.97 6.92 2kqcA11 GLN 433 HE22 0.12 0.01 -0.15 -0.04 7.69 7.63 2kqcA11 HIS 434 H 0.18 0.01 -0.52 -0.55 8.41 7.53 2kqcA11 HIS 434 HA 0.15 0.05 0.40 -0.75 4.63 4.49 2kqcA11 HIS 434 HB2 0.10 -0.05 0.05 -0.04 3.26 3.32 2kqcA11 HIS 434 HB3 0.09 0.08 0.07 -0.04 3.20 3.40 2kqcA11 HIS 434 HD2 0.13 0.07 -0.08 -0.04 6.97 7.06 2kqcA11 HIS 434 HE1 0.15 -0.03 0.03 -0.04 7.75 7.86 2kqcA11 LYS 435 H 0.14 0.28 -0.15 -0.55 8.42 8.14 2kqcA11 LYS 435 HA 0.04 0.05 0.30 -0.75 4.32 3.95 2kqcA11 LYS 435 HB2 0.04 0.11 0.13 -0.04 1.87 2.11 2kqcA11 LYS 435 HB3 0.02 0.00 -0.03 -0.04 1.79 1.74 2kqcA11 LYS 435 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 2kqcA11 LYS 435 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 2kqcA11 LYS 435 HD2 0.07 0.26 0.12 -0.04 1.69 2.11 2kqcA11 LYS 435 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2kqcA11 LYS 435 HE2 0.15 -0.04 -0.11 -0.04 2.99 2.95 2kqcA11 LYS 435 HE3 0.25 -0.16 0.05 -0.04 2.99 3.08 2kqcA11 ILE 436 H -0.00 0.09 -0.79 -0.55 8.25 6.99 2kqcA11 ILE 436 HA -0.04 0.13 0.69 -0.75 4.18 4.22 2kqcA11 ILE 436 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 2kqcA11 ILE 436 HG12 -0.05 0.01 0.09 -0.04 1.49 1.51 2kqcA11 ILE 436 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.09 2kqcA11 ILE 436 HG23 -0.01 0.10 0.05 -0.04 0.93 1.03 2kqcA11 ILE 436 HD13 -0.06 0.02 -0.20 -0.04 0.88 0.60 2kqcA11 GLU 437 H -0.10 0.35 -0.02 -0.55 8.60 8.28 2kqcA11 GLU 437 HA -0.32 0.10 0.74 -0.75 4.29 4.05 2kqcA11 GLU 437 HB2 -0.11 0.13 0.19 -0.04 2.09 2.26 2kqcA11 GLU 437 HB3 -0.90 -0.07 -0.01 -0.04 1.99 0.97 2kqcA11 GLU 437 HG2 -0.23 0.04 0.02 -0.04 2.34 2.13 2kqcA11 GLU 437 HG3 -0.08 -0.05 -0.03 -0.04 2.34 2.13 2kqcA11 TYR 438 H -0.20 0.42 0.14 -0.55 8.29 8.11 2kqcA11 TYR 438 HA -0.13 0.07 0.88 -0.75 4.56 4.63 2kqcA11 TYR 438 HB2 -0.31 -0.03 0.11 -0.04 3.06 2.79 2kqcA11 TYR 438 HB3 -0.20 -0.00 -0.26 -0.04 2.98 2.48 2kqcA11 TYR 438 HD2 -0.01 -0.11 -0.05 -0.04 7.15 6.94 2kqcA11 TYR 438 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2kqcA11 ARG 439 H -0.05 0.07 -0.10 -0.55 8.46 7.83 2kqcA11 ARG 439 HA 0.03 0.19 0.39 -0.75 4.34 4.20 2kqcA11 ARG 439 HB2 0.01 -0.04 0.09 -0.04 1.90 1.91 2kqcA11 ARG 439 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.75 2kqcA11 ARG 439 HG2 -0.03 -0.02 -0.42 -0.04 1.67 1.16 2kqcA11 ARG 439 HG3 -0.05 -0.12 -0.39 -0.04 1.67 1.07 2kqcA11 ARG 439 HD2 -0.00 0.10 -0.14 -0.04 3.22 3.13 2kqcA11 ARG 439 HD3 -0.01 0.02 -0.14 -0.04 3.22 3.05 2kqcA11 HIS 440 H 0.12 0.17 0.10 -0.55 8.41 8.25 2kqcA11 HIS 440 HA 0.04 0.15 0.73 -0.75 4.63 4.80 2kqcA11 HIS 440 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 2kqcA11 HIS 440 HB3 0.05 0.06 0.18 -0.04 3.20 3.45 2kqcA11 HIS 440 HD2 0.14 -0.03 0.07 -0.04 6.97 7.10 2kqcA11 HIS 440 HE1 -0.27 0.08 -0.09 -0.04 7.75 7.43 2kqcA11 ASN 441 H 0.03 0.14 -0.10 -0.55 8.53 8.05 2kqcA11 ASN 441 HA 0.04 0.08 0.53 -0.75 4.76 4.66 2kqcA11 ASN 441 HB2 0.04 -0.03 0.08 -0.04 2.88 2.92 2kqcA11 ASN 441 HB3 0.06 0.22 -0.14 -0.04 2.79 2.89 2kqcA11 ASN 441 HD21 0.10 -0.03 -0.25 -0.04 7.03 6.81 2kqcA11 ASN 441 HD22 0.06 0.07 0.02 -0.04 7.74 7.85 2kqcA11 THR 442 H 0.02 0.17 0.04 -0.55 8.28 7.96 2kqcA11 THR 442 HA 0.01 0.19 0.60 -0.75 4.39 4.43 2kqcA11 THR 442 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 2kqcA11 THR 442 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2kqcA11 LEU 443 H 0.02 -0.01 -0.58 -0.55 8.37 7.25 2kqcA11 LEU 443 HA 0.01 0.01 0.29 -0.75 4.35 3.91 2kqcA11 LEU 443 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.60 2kqcA11 LEU 443 HB3 0.01 0.07 -0.12 -0.04 1.64 1.57 2kqcA11 LEU 443 HG 0.01 0.03 0.06 -0.04 1.64 1.70 2kqcA11 LEU 443 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 2kqcA11 LEU 443 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2kqcA11 PRO 444 HA 0.00 0.08 0.51 -0.51 4.44 4.52 2kqcA11 PRO 444 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 2kqcA11 PRO 444 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2kqcA11 PRO 444 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 2kqcA11 PRO 444 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 2kqcA11 PRO 444 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 2kqcA11 PRO 444 HD3 0.01 0.13 0.18 -0.04 3.65 3.92 2kqcA11 VAL 445 H 0.00 0.19 0.11 -0.55 8.24 7.99 2kqcA11 VAL 445 HA 0.00 0.11 0.61 -0.75 4.13 4.09 2kqcA11 VAL 445 HB 0.00 0.07 0.07 -0.04 2.12 2.22 2kqcA11 VAL 445 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 2kqcA11 VAL 445 HG23 0.00 0.04 -0.45 -0.04 0.95 0.50 2kqcA11 ARG 446 H 0.00 -0.00 -0.00 -0.55 8.46 7.90 2kqcA11 ARG 446 HA -0.00 0.13 0.47 -0.75 4.34 4.18 2kqcA11 ARG 446 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 2kqcA11 ARG 446 HB3 -0.00 0.30 0.11 -0.04 1.80 2.17 2kqcA11 ARG 446 HG2 -0.00 -0.29 -0.18 -0.04 1.67 1.16 2kqcA11 ARG 446 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 2kqcA11 ARG 446 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2kqcA11 ARG 446 HD3 -0.00 0.06 -0.02 -0.04 3.22 3.21 2kqcA11 ASN 447 H 0.00 0.12 0.08 -0.55 8.53 8.18 2kqcA11 ASN 447 HA -0.00 0.17 0.87 -0.75 4.76 5.04 2kqcA11 ASN 447 HB2 -0.00 0.06 0.03 -0.04 2.88 2.93 2kqcA11 ASN 447 HB3 0.00 0.02 0.18 -0.04 2.79 2.96 2kqcA11 ASN 447 HD21 -0.00 0.04 0.03 -0.04 7.03 7.07 2kqcA11 ASN 447 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2kqcA11 VAL 448 H 0.00 0.16 -0.33 -0.55 8.24 7.52 2kqcA11 VAL 448 HA 0.00 0.22 0.75 -0.75 4.13 4.35 2kqcA11 VAL 448 HB 0.00 -0.00 -0.01 -0.04 2.12 2.07 2kqcA11 VAL 448 HG13 0.00 0.03 -0.04 -0.04 0.97 0.91 2kqcA11 VAL 448 HG23 0.00 -0.03 -0.15 -0.04 0.95 0.73 2kqcA11 LEU 449 H 0.00 0.00 -0.07 -0.55 8.37 7.76 2kqcA11 LEU 449 HA 0.00 0.23 0.66 -0.75 4.35 4.49 2kqcA11 LEU 449 HB2 0.00 -0.03 -0.27 -0.04 1.64 1.30 2kqcA11 LEU 449 HB3 0.00 0.01 0.02 -0.04 1.64 1.62 2kqcA11 LEU 449 HG 0.00 0.06 0.08 -0.04 1.64 1.74 2kqcA11 LEU 449 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2kqcA11 LEU 449 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2kqcA11 ASP 450 H -0.00 0.10 -0.17 -0.55 8.40 7.79 2kqcA11 ASP 450 HA -0.00 0.03 0.30 -0.75 4.63 4.20 2kqcA11 ASP 450 HB2 -0.00 -0.05 -0.25 -0.04 2.71 2.37 2kqcA11 ASP 450 HB3 -0.00 0.16 0.15 -0.04 2.70 2.97 2kqcA11 GLU 451 H -0.00 0.08 -0.11 -0.55 8.60 8.02 2kqcA11 GLU 451 HA -0.00 0.28 0.70 -0.75 4.29 4.51 2kqcA11 GLU 451 HB2 -0.00 -0.11 -0.02 -0.04 2.09 1.92 2kqcA11 GLU 451 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2kqcA11 GLU 451 HG2 -0.00 0.25 -0.45 -0.04 2.34 2.10 2kqcA11 GLU 451 HG3 -0.00 -0.07 -0.14 -0.04 2.34 2.09