============================================================================= 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 -0.529 -0.158 -6.857 -99.200 -91.000 TYR 24 0.840 -0.717 6.352 -9.153 -99.200 -91.000 HIS 30 0.900 -2.719 0.227 -0.824 -99.200 -91.000 TYR 34 0.840 -2.078 -5.709 -0.226 -99.200 -91.000 HIS 36 0.900 2.322 1.255 0.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA13 GLY 405 H -0.00 0.19 -0.13 -0.55 8.43 7.94 2kqcA13 GLY 405 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 2kqcA13 GLY 405 HA3 -0.00 -0.08 0.14 -0.51 4.01 3.56 2kqcA13 GLY 406 H -0.00 0.07 -0.00 -0.55 8.43 7.95 2kqcA13 GLY 406 HA2 -0.00 0.18 0.56 -0.51 4.01 4.24 2kqcA13 GLY 406 HA3 -0.00 -0.05 0.38 -0.51 4.01 3.83 2kqcA13 VAL 407 H -0.00 0.11 0.02 -0.55 8.24 7.82 2kqcA13 VAL 407 HA -0.00 0.27 0.85 -0.75 4.13 4.50 2kqcA13 VAL 407 HB -0.00 -0.03 0.18 -0.04 2.12 2.23 2kqcA13 VAL 407 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 2kqcA13 VAL 407 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 2kqcA13 GLN 408 H -0.00 0.22 -0.25 -0.55 8.47 7.89 2kqcA13 GLN 408 HA -0.00 0.23 0.78 -0.75 4.36 4.62 2kqcA13 GLN 408 HB2 -0.00 -0.04 -0.08 -0.04 2.15 1.98 2kqcA13 GLN 408 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.95 2kqcA13 GLN 408 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.33 2kqcA13 GLN 408 HG3 -0.00 0.14 0.00 -0.04 2.39 2.49 2kqcA13 GLN 408 HE21 -0.00 0.06 -0.08 -0.04 6.97 6.91 2kqcA13 GLN 408 HE22 -0.00 -0.08 -0.02 -0.04 7.69 7.54 2kqcA13 ILE 409 H -0.00 0.17 0.01 -0.55 8.25 7.88 2kqcA13 ILE 409 HA -0.00 0.23 0.78 -0.75 4.18 4.43 2kqcA13 ILE 409 HB -0.00 0.02 0.13 -0.04 1.89 2.00 2kqcA13 ILE 409 HG12 -0.00 0.09 -0.14 -0.04 1.49 1.39 2kqcA13 ILE 409 HG13 -0.00 -0.11 -0.64 -0.04 1.21 0.41 2kqcA13 ILE 409 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.98 2kqcA13 ILE 409 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2kqcA13 VAL 410 H -0.00 0.20 -0.27 -0.55 8.24 7.62 2kqcA13 VAL 410 HA 0.00 0.17 0.76 -0.75 4.13 4.31 2kqcA13 VAL 410 HB 0.00 0.03 0.13 -0.04 2.12 2.24 2kqcA13 VAL 410 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2kqcA13 VAL 410 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2kqcA13 GLY 411 H 0.00 0.24 -0.12 -0.55 8.43 8.00 2kqcA13 GLY 411 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2kqcA13 GLY 411 HA3 0.00 0.22 0.66 -0.51 4.01 4.38 2kqcA13 GLN 412 H -0.00 0.04 -0.10 -0.55 8.47 7.86 2kqcA13 GLN 412 HA -0.00 0.12 0.24 -0.75 4.36 3.96 2kqcA13 GLN 412 HB2 -0.00 0.09 -0.02 -0.04 2.15 2.17 2kqcA13 GLN 412 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2kqcA13 GLN 412 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.37 2kqcA13 GLN 412 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.32 2kqcA13 GLN 412 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2kqcA13 GLN 412 HE22 -0.00 -0.09 -0.03 -0.04 7.69 7.53 2kqcA13 ASP 413 H -0.00 -0.10 -0.57 -0.55 8.40 7.19 2kqcA13 ASP 413 HA -0.00 -0.04 0.28 -0.75 4.63 4.11 2kqcA13 ASP 413 HB2 -0.00 0.10 -0.38 -0.04 2.71 2.39 2kqcA13 ASP 413 HB3 -0.00 0.10 0.37 -0.04 2.70 3.13 2kqcA13 GLU 414 H -0.00 0.09 -0.04 -0.55 8.60 8.10 2kqcA13 GLU 414 HA -0.01 0.26 0.75 -0.75 4.29 4.54 2kqcA13 GLU 414 HB2 -0.00 -0.08 0.02 -0.04 2.09 1.99 2kqcA13 GLU 414 HB3 -0.00 0.03 0.19 -0.04 1.99 2.16 2kqcA13 GLU 414 HG2 -0.00 0.14 -0.21 -0.04 2.34 2.23 2kqcA13 GLU 414 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.17 2kqcA13 THR 415 H -0.00 0.18 -0.42 -0.55 8.28 7.49 2kqcA13 THR 415 HA -0.01 0.21 0.82 -0.75 4.39 4.66 2kqcA13 THR 415 HB 0.00 0.06 0.21 -0.04 4.32 4.55 2kqcA13 THR 415 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2kqcA13 ASP 416 H -0.01 0.18 -0.15 -0.55 8.40 7.88 2kqcA13 ASP 416 HA -0.01 0.23 0.84 -0.75 4.63 4.94 2kqcA13 ASP 416 HB2 -0.01 -0.05 -0.14 -0.04 2.71 2.48 2kqcA13 ASP 416 HB3 -0.01 0.03 0.07 -0.04 2.70 2.74 2kqcA13 ASP 417 H -0.02 0.09 -0.09 -0.55 8.40 7.83 2kqcA13 ASP 417 HA -0.03 0.21 0.79 -0.75 4.63 4.85 2kqcA13 ASP 417 HB2 -0.03 -0.07 0.00 -0.04 2.71 2.57 2kqcA13 ASP 417 HB3 -0.04 0.05 0.20 -0.04 2.70 2.86 2kqcA13 ARG 418 H -0.03 0.14 -0.09 -0.55 8.46 7.93 2kqcA13 ARG 418 HA -0.09 0.36 0.90 -0.75 4.34 4.76 2kqcA13 ARG 418 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 2kqcA13 ARG 418 HB3 -0.05 -0.14 -0.12 -0.04 1.80 1.45 2kqcA13 ARG 418 HG2 -0.04 -0.13 -0.63 -0.04 1.67 0.82 2kqcA13 ARG 418 HG3 -0.02 -0.05 -0.13 -0.04 1.67 1.42 2kqcA13 ARG 418 HD2 -0.06 -0.14 -0.49 -0.04 3.22 2.50 2kqcA13 ARG 418 HD3 -0.10 0.38 -0.22 -0.04 3.22 3.24 2kqcA13 PRO 419 HA -0.00 0.15 0.56 -0.51 4.44 4.63 2kqcA13 PRO 419 HB2 0.09 0.00 0.15 -0.04 2.28 2.48 2kqcA13 PRO 419 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2kqcA13 PRO 419 HG2 0.08 -0.09 0.15 -0.04 2.03 2.13 2kqcA13 PRO 419 HG3 -0.13 0.05 0.12 -0.04 2.03 2.03 2kqcA13 PRO 419 HD2 -0.13 0.03 0.36 -0.04 3.68 3.89 2kqcA13 PRO 419 HD3 -0.16 0.25 0.31 -0.04 3.65 4.02 2kqcA13 GLU 420 H 0.19 0.15 0.01 -0.55 8.60 8.40 2kqcA13 GLU 420 HA -0.04 0.03 0.38 -0.75 4.29 3.91 2kqcA13 GLU 420 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 2kqcA13 GLU 420 HB3 -0.01 0.24 -0.12 -0.04 1.99 2.06 2kqcA13 GLU 420 HG2 0.03 -0.13 -0.13 -0.04 2.34 2.06 2kqcA13 GLU 420 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2kqcA13 CYS 421 H -0.18 0.50 0.06 -0.55 8.50 8.33 2kqcA13 CYS 421 HA -0.33 0.02 0.38 -0.75 4.58 3.89 2kqcA13 CYS 421 HB2 -0.67 0.23 -0.01 -0.04 2.97 2.48 2kqcA13 CYS 421 HB3 -0.27 -0.09 0.10 -0.04 2.97 2.67 2kqcA13 PRO 422 HA -0.20 0.15 0.38 -0.51 4.44 4.27 2kqcA13 PRO 422 HB2 -0.38 0.03 0.02 -0.04 2.28 1.91 2kqcA13 PRO 422 HB3 -0.30 0.04 0.11 -0.04 2.02 1.84 2kqcA13 PRO 422 HG2 -1.02 -0.00 0.04 -0.04 2.03 1.00 2kqcA13 PRO 422 HG3 -0.55 0.04 0.07 -0.04 2.03 1.55 2kqcA13 PRO 422 HD2 -0.56 0.02 0.22 -0.04 3.68 3.31 2kqcA13 PRO 422 HD3 -0.76 0.18 0.19 -0.04 3.65 3.21 2kqcA13 TYR 423 H -0.28 -0.01 -0.38 -0.55 8.29 7.07 2kqcA13 TYR 423 HA -0.02 0.13 0.43 -0.75 4.56 4.34 2kqcA13 TYR 423 HB2 0.07 -0.06 0.02 -0.04 3.06 3.05 2kqcA13 TYR 423 HB3 -0.00 0.06 -0.47 -0.04 2.98 2.52 2kqcA13 TYR 423 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 2kqcA13 TYR 423 HE2 -0.19 0.00 -0.02 -0.04 6.85 6.59 2kqcA13 GLY 424 H 0.16 0.01 -0.12 -0.55 8.43 7.94 2kqcA13 GLY 424 HA2 0.08 0.04 0.28 -0.51 4.01 3.89 2kqcA13 GLY 424 HA3 0.07 0.18 0.48 -0.51 4.01 4.23 2kqcA13 PRO 425 HA 0.08 0.10 0.43 -0.51 4.44 4.54 2kqcA13 PRO 425 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 2kqcA13 PRO 425 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2kqcA13 PRO 425 HG2 0.06 0.06 0.04 -0.04 2.03 2.14 2kqcA13 PRO 425 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 2kqcA13 PRO 425 HD2 0.07 0.37 0.34 -0.04 3.68 4.41 2kqcA13 PRO 425 HD3 0.05 0.07 0.18 -0.04 3.65 3.91 2kqcA13 SER 426 H 0.12 0.29 -0.73 -0.55 8.46 7.60 2kqcA13 SER 426 HA 0.11 0.21 0.73 -0.75 4.49 4.78 2kqcA13 SER 426 HB2 0.09 0.01 -0.06 -0.04 3.95 3.94 2kqcA13 SER 426 HB3 0.12 0.01 0.06 -0.04 3.93 4.08 2kqcA13 CYS 427 H 0.12 0.35 -0.48 -0.55 8.50 7.94 2kqcA13 CYS 427 HA -0.29 0.06 0.68 -0.75 4.58 4.27 2kqcA13 CYS 427 HB2 0.36 -0.10 0.02 -0.04 2.97 3.21 2kqcA13 CYS 427 HB3 0.17 0.11 0.18 -0.04 2.97 3.39 2kqcA13 TYR 428 H -0.79 0.23 0.05 -0.55 8.29 7.23 2kqcA13 TYR 428 HA -0.06 0.23 0.75 -0.75 4.56 4.73 2kqcA13 TYR 428 HB2 -0.06 -0.01 0.14 -0.04 3.06 3.09 2kqcA13 TYR 428 HB3 -0.06 0.04 -0.10 -0.04 2.98 2.81 2kqcA13 TYR 428 HD2 -0.10 0.03 -0.04 -0.04 7.15 7.00 2kqcA13 TYR 428 HE2 -0.11 0.00 0.00 -0.04 6.85 6.70 2kqcA13 ARG 429 H -0.22 0.14 -0.29 -0.55 8.46 7.54 2kqcA13 ARG 429 HA -0.09 0.19 0.87 -0.75 4.34 4.57 2kqcA13 ARG 429 HB2 -0.20 -0.01 -0.01 -0.04 1.90 1.65 2kqcA13 ARG 429 HB3 -0.46 0.02 -0.06 -0.04 1.80 1.26 2kqcA13 ARG 429 HG2 -0.30 -0.04 0.03 -0.04 1.67 1.32 2kqcA13 ARG 429 HG3 -0.19 -0.02 -0.06 -0.04 1.67 1.36 2kqcA13 ARG 429 HD2 -0.27 0.04 -0.02 -0.04 3.22 2.93 2kqcA13 ARG 429 HD3 -0.53 0.00 -0.01 -0.04 3.22 2.64 2kqcA13 LYS 430 H -0.01 0.19 0.04 -0.55 8.42 8.08 2kqcA13 LYS 430 HA 0.03 0.21 0.89 -0.75 4.32 4.70 2kqcA13 LYS 430 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2kqcA13 LYS 430 HB3 0.02 0.00 0.12 -0.04 1.79 1.89 2kqcA13 LYS 430 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2kqcA13 LYS 430 HG3 0.01 0.09 -0.26 -0.04 1.46 1.26 2kqcA13 LYS 430 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2kqcA13 LYS 430 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2kqcA13 LYS 430 HE2 0.02 -0.07 -0.26 -0.04 2.99 2.64 2kqcA13 LYS 430 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 2kqcA13 ASN 431 H 0.11 0.18 0.01 -0.55 8.53 8.27 2kqcA13 ASN 431 HA 0.04 0.28 0.89 -0.75 4.76 5.21 2kqcA13 ASN 431 HB2 0.10 -0.00 0.04 -0.04 2.88 2.97 2kqcA13 ASN 431 HB3 0.10 -0.18 0.02 -0.04 2.79 2.69 2kqcA13 ASN 431 HD21 -0.03 -0.12 -0.28 -0.04 7.03 6.56 2kqcA13 ASN 431 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.67 2kqcA13 PRO 432 HA 0.04 0.18 0.47 -0.51 4.44 4.62 2kqcA13 PRO 432 HB2 0.02 0.07 0.02 -0.04 2.28 2.36 2kqcA13 PRO 432 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2kqcA13 PRO 432 HG2 0.03 -0.03 0.16 -0.04 2.03 2.15 2kqcA13 PRO 432 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 2kqcA13 PRO 432 HD2 0.05 0.06 0.25 -0.04 3.68 3.99 2kqcA13 PRO 432 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 2kqcA13 GLN 433 H 0.06 0.16 0.05 -0.55 8.47 8.19 2kqcA13 GLN 433 HA 0.02 0.16 0.42 -0.75 4.36 4.20 2kqcA13 GLN 433 HB2 0.03 0.07 0.06 -0.04 2.15 2.26 2kqcA13 GLN 433 HB3 0.03 0.03 0.09 -0.04 2.02 2.14 2kqcA13 GLN 433 HG2 0.06 0.06 0.00 -0.04 2.40 2.48 2kqcA13 GLN 433 HG3 0.08 -0.14 0.05 -0.04 2.39 2.34 2kqcA13 GLN 433 HE21 0.05 0.04 -0.08 -0.04 6.97 6.93 2kqcA13 GLN 433 HE22 0.13 0.01 -0.15 -0.04 7.69 7.64 2kqcA13 HIS 434 H 0.18 0.00 -0.49 -0.55 8.41 7.56 2kqcA13 HIS 434 HA 0.16 0.05 0.41 -0.75 4.63 4.50 2kqcA13 HIS 434 HB2 0.11 -0.04 0.05 -0.04 3.26 3.34 2kqcA13 HIS 434 HB3 0.09 0.03 0.08 -0.04 3.20 3.36 2kqcA13 HIS 434 HD2 0.13 0.11 -0.04 -0.04 6.97 7.13 2kqcA13 HIS 434 HE1 0.11 -0.04 0.03 -0.04 7.75 7.80 2kqcA13 LYS 435 H 0.12 0.27 -0.13 -0.55 8.42 8.13 2kqcA13 LYS 435 HA 0.01 0.05 0.30 -0.75 4.32 3.93 2kqcA13 LYS 435 HB2 0.04 0.12 0.16 -0.04 1.87 2.14 2kqcA13 LYS 435 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 2kqcA13 LYS 435 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2kqcA13 LYS 435 HG3 -0.00 0.00 0.08 -0.04 1.46 1.49 2kqcA13 LYS 435 HD2 0.07 0.30 0.14 -0.04 1.69 2.16 2kqcA13 LYS 435 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 2kqcA13 LYS 435 HE2 0.07 0.01 -0.10 -0.04 2.99 2.92 2kqcA13 LYS 435 HE3 0.27 -0.20 0.06 -0.04 2.99 3.09 2kqcA13 ILE 436 H -0.00 0.06 -0.85 -0.55 8.25 6.90 2kqcA13 ILE 436 HA -0.04 0.14 0.74 -0.75 4.18 4.28 2kqcA13 ILE 436 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 2kqcA13 ILE 436 HG12 -0.05 0.03 0.05 -0.04 1.49 1.48 2kqcA13 ILE 436 HG13 -0.03 -0.06 -0.01 -0.04 1.21 1.07 2kqcA13 ILE 436 HG23 -0.01 0.10 0.07 -0.04 0.93 1.06 2kqcA13 ILE 436 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 2kqcA13 GLU 437 H -0.08 0.44 0.10 -0.55 8.60 8.52 2kqcA13 GLU 437 HA -0.30 0.07 0.63 -0.75 4.29 3.94 2kqcA13 GLU 437 HB2 -0.07 0.12 0.20 -0.04 2.09 2.30 2kqcA13 GLU 437 HB3 -0.72 -0.08 -0.01 -0.04 1.99 1.14 2kqcA13 GLU 437 HG2 -0.22 0.04 0.05 -0.04 2.34 2.17 2kqcA13 GLU 437 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.17 2kqcA13 TYR 438 H -0.18 0.41 0.13 -0.55 8.29 8.10 2kqcA13 TYR 438 HA -0.13 0.09 0.89 -0.75 4.56 4.65 2kqcA13 TYR 438 HB2 -0.33 -0.02 0.13 -0.04 3.06 2.81 2kqcA13 TYR 438 HB3 -0.23 -0.05 -0.01 -0.04 2.98 2.65 2kqcA13 TYR 438 HD2 0.02 -0.12 -0.08 -0.04 7.15 6.93 2kqcA13 TYR 438 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2kqcA13 ARG 439 H -0.05 0.09 -0.13 -0.55 8.46 7.82 2kqcA13 ARG 439 HA 0.05 0.18 0.42 -0.75 4.34 4.23 2kqcA13 ARG 439 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 2kqcA13 ARG 439 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.74 2kqcA13 ARG 439 HG2 -0.03 -0.01 -0.52 -0.04 1.67 1.06 2kqcA13 ARG 439 HG3 -0.05 -0.15 -0.34 -0.04 1.67 1.09 2kqcA13 ARG 439 HD2 -0.00 0.03 -0.14 -0.04 3.22 3.07 2kqcA13 ARG 439 HD3 -0.01 0.06 -0.10 -0.04 3.22 3.12 2kqcA13 HIS 440 H 0.15 0.18 0.11 -0.55 8.41 8.30 2kqcA13 HIS 440 HA 0.04 0.15 0.81 -0.75 4.63 4.88 2kqcA13 HIS 440 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 2kqcA13 HIS 440 HB3 0.05 0.05 0.18 -0.04 3.20 3.44 2kqcA13 HIS 440 HD2 0.13 0.01 0.06 -0.04 6.97 7.13 2kqcA13 HIS 440 HE1 -0.29 0.10 -0.05 -0.04 7.75 7.46 2kqcA13 ASN 441 H 0.03 0.14 -0.13 -0.55 8.53 8.03 2kqcA13 ASN 441 HA 0.04 0.06 0.49 -0.75 4.76 4.59 2kqcA13 ASN 441 HB2 0.04 -0.04 0.07 -0.04 2.88 2.90 2kqcA13 ASN 441 HB3 0.06 0.25 -0.14 -0.04 2.79 2.92 2kqcA13 ASN 441 HD21 0.10 -0.04 -0.28 -0.04 7.03 6.78 2kqcA13 ASN 441 HD22 0.06 0.06 -0.00 -0.04 7.74 7.81 2kqcA13 THR 442 H 0.02 0.16 0.05 -0.55 8.28 7.95 2kqcA13 THR 442 HA 0.01 0.23 0.70 -0.75 4.39 4.57 2kqcA13 THR 442 HB 0.00 0.03 0.16 -0.04 4.32 4.47 2kqcA13 THR 442 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2kqcA13 LEU 443 H 0.01 0.00 -0.47 -0.55 8.37 7.37 2kqcA13 LEU 443 HA 0.01 0.03 0.35 -0.75 4.35 3.99 2kqcA13 LEU 443 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 2kqcA13 LEU 443 HB3 0.01 0.10 -0.09 -0.04 1.64 1.63 2kqcA13 LEU 443 HG 0.01 0.04 0.06 -0.04 1.64 1.70 2kqcA13 LEU 443 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 2kqcA13 LEU 443 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2kqcA13 PRO 444 HA 0.00 0.10 0.51 -0.51 4.44 4.54 2kqcA13 PRO 444 HB2 0.00 -0.05 0.01 -0.04 2.28 2.20 2kqcA13 PRO 444 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 2kqcA13 PRO 444 HG2 0.00 0.01 0.11 -0.04 2.03 2.12 2kqcA13 PRO 444 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2kqcA13 PRO 444 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 2kqcA13 PRO 444 HD3 0.01 0.15 0.22 -0.04 3.65 3.98 2kqcA13 VAL 445 H 0.00 0.12 0.07 -0.55 8.24 7.89 2kqcA13 VAL 445 HA 0.00 0.15 0.59 -0.75 4.13 4.12 2kqcA13 VAL 445 HB 0.00 0.02 0.06 -0.04 2.12 2.16 2kqcA13 VAL 445 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 2kqcA13 VAL 445 HG23 0.01 0.07 -0.40 -0.04 0.95 0.59 2kqcA13 ARG 446 H 0.00 0.07 -0.07 -0.55 8.46 7.91 2kqcA13 ARG 446 HA 0.00 0.11 0.42 -0.75 4.34 4.12 2kqcA13 ARG 446 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2kqcA13 ARG 446 HB3 -0.00 0.30 0.10 -0.04 1.80 2.15 2kqcA13 ARG 446 HG2 0.00 -0.27 -0.23 -0.04 1.67 1.13 2kqcA13 ARG 446 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2kqcA13 ARG 446 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2kqcA13 ARG 446 HD3 -0.00 0.10 -0.08 -0.04 3.22 3.19 2kqcA13 ASN 447 H 0.00 0.11 0.08 -0.55 8.53 8.17 2kqcA13 ASN 447 HA 0.00 0.12 0.76 -0.75 4.76 4.88 2kqcA13 ASN 447 HB2 0.00 0.01 0.22 -0.04 2.88 3.07 2kqcA13 ASN 447 HB3 0.00 -0.00 0.16 -0.04 2.79 2.91 2kqcA13 ASN 447 HD21 -0.00 -0.09 0.05 -0.04 7.03 6.95 2kqcA13 ASN 447 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.75 2kqcA13 VAL 448 H 0.00 0.25 -0.10 -0.55 8.24 7.85 2kqcA13 VAL 448 HA 0.00 0.22 0.79 -0.75 4.13 4.38 2kqcA13 VAL 448 HB 0.00 -0.01 0.04 -0.04 2.12 2.12 2kqcA13 VAL 448 HG13 0.00 0.03 -0.01 -0.04 0.97 0.94 2kqcA13 VAL 448 HG23 0.00 -0.03 -0.35 -0.04 0.95 0.53 2kqcA13 LEU 449 H 0.00 0.18 -0.25 -0.55 8.37 7.76 2kqcA13 LEU 449 HA 0.00 -0.00 0.28 -0.75 4.35 3.87 2kqcA13 LEU 449 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 2kqcA13 LEU 449 HB3 0.00 0.23 -0.26 -0.04 1.64 1.57 2kqcA13 LEU 449 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 2kqcA13 LEU 449 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2kqcA13 LEU 449 HD23 0.00 0.03 0.08 -0.04 0.89 0.96 2kqcA13 ASP 450 H 0.00 -0.01 -0.09 -0.55 8.40 7.75 2kqcA13 ASP 450 HA -0.00 -0.05 0.30 -0.75 4.63 4.13 2kqcA13 ASP 450 HB2 0.00 -0.09 -0.23 -0.04 2.71 2.35 2kqcA13 ASP 450 HB3 0.00 0.19 0.18 -0.04 2.70 3.03 2kqcA13 GLU 451 H 0.00 -0.04 -0.14 -0.55 8.60 7.88 2kqcA13 GLU 451 HA 0.00 0.26 0.68 -0.75 4.29 4.48 2kqcA13 GLU 451 HB2 0.00 -0.14 -0.14 -0.04 2.09 1.77 2kqcA13 GLU 451 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 2kqcA13 GLU 451 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2kqcA13 GLU 451 HG3 0.00 0.37 -0.17 -0.04 2.34 2.50