============================================================================= 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 -0.799 -0.062 -7.022 -99.200 -91.000 TYR 24 0.840 -1.603 6.358 -9.176 -99.200 -91.000 HIS 30 0.900 -2.917 0.366 -1.114 -99.200 -91.000 TYR 34 0.840 -2.242 -5.478 -0.049 -99.200 -91.000 HIS 36 0.900 2.328 1.401 0.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA14 GLY 405 H 0.00 0.04 0.07 -0.55 8.43 7.99 2kqcA14 GLY 405 HA2 0.00 -0.08 0.13 -0.51 4.01 3.55 2kqcA14 GLY 405 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 2kqcA14 GLY 406 H 0.00 0.03 -0.08 -0.55 8.43 7.84 2kqcA14 GLY 406 HA2 0.00 0.24 0.81 -0.51 4.01 4.55 2kqcA14 GLY 406 HA3 0.00 -0.02 0.31 -0.51 4.01 3.80 2kqcA14 VAL 407 H 0.00 0.14 0.05 -0.55 8.24 7.89 2kqcA14 VAL 407 HA 0.00 0.24 0.92 -0.75 4.13 4.54 2kqcA14 VAL 407 HB 0.00 -0.03 0.19 -0.04 2.12 2.24 2kqcA14 VAL 407 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 2kqcA14 VAL 407 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 2kqcA14 GLN 408 H 0.00 0.26 0.04 -0.55 8.47 8.22 2kqcA14 GLN 408 HA 0.00 0.21 0.89 -0.75 4.36 4.71 2kqcA14 GLN 408 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 2kqcA14 GLN 408 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 2kqcA14 GLN 408 HG2 0.00 0.04 -0.03 -0.04 2.40 2.36 2kqcA14 GLN 408 HG3 0.00 0.10 0.02 -0.04 2.39 2.47 2kqcA14 GLN 408 HE21 0.00 0.09 -0.06 -0.04 6.97 6.96 2kqcA14 GLN 408 HE22 0.00 -0.07 -0.06 -0.04 7.69 7.52 2kqcA14 ILE 409 H 0.00 0.18 0.04 -0.55 8.25 7.92 2kqcA14 ILE 409 HA 0.00 0.23 0.78 -0.75 4.18 4.44 2kqcA14 ILE 409 HB 0.00 0.02 0.17 -0.04 1.89 2.04 2kqcA14 ILE 409 HG12 0.00 0.07 -0.13 -0.04 1.49 1.39 2kqcA14 ILE 409 HG13 0.00 -0.06 -0.28 -0.04 1.21 0.83 2kqcA14 ILE 409 HG23 0.00 -0.01 0.11 -0.04 0.93 0.99 2kqcA14 ILE 409 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2kqcA14 VAL 410 H 0.00 0.25 -0.42 -0.55 8.24 7.52 2kqcA14 VAL 410 HA 0.00 0.15 0.75 -0.75 4.13 4.28 2kqcA14 VAL 410 HB 0.00 0.04 0.12 -0.04 2.12 2.23 2kqcA14 VAL 410 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2kqcA14 VAL 410 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 2kqcA14 GLY 411 H 0.00 0.24 -0.02 -0.55 8.43 8.11 2kqcA14 GLY 411 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2kqcA14 GLY 411 HA3 0.00 0.19 0.57 -0.51 4.01 4.26 2kqcA14 GLN 412 H 0.00 0.07 -0.12 -0.55 8.47 7.88 2kqcA14 GLN 412 HA 0.00 0.14 0.22 -0.75 4.36 3.96 2kqcA14 GLN 412 HB2 0.00 0.05 -0.03 -0.04 2.15 2.13 2kqcA14 GLN 412 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2kqcA14 GLN 412 HG2 0.00 0.09 -0.02 -0.04 2.40 2.43 2kqcA14 GLN 412 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 2kqcA14 GLN 412 HE21 0.00 0.04 0.04 -0.04 6.97 7.02 2kqcA14 GLN 412 HE22 0.01 0.05 -0.02 -0.04 7.69 7.68 2kqcA14 ASP 413 H 0.00 -0.05 -0.57 -0.55 8.40 7.23 2kqcA14 ASP 413 HA 0.00 -0.04 0.23 -0.75 4.63 4.07 2kqcA14 ASP 413 HB2 0.00 0.23 -0.43 -0.04 2.71 2.47 2kqcA14 ASP 413 HB3 0.00 -0.03 0.21 -0.04 2.70 2.83 2kqcA14 GLU 414 H 0.00 -0.02 -0.45 -0.55 8.60 7.59 2kqcA14 GLU 414 HA -0.00 0.25 0.78 -0.75 4.29 4.56 2kqcA14 GLU 414 HB2 -0.00 0.18 -0.22 -0.04 2.09 2.01 2kqcA14 GLU 414 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.96 2kqcA14 GLU 414 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 2kqcA14 GLU 414 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2kqcA14 THR 415 H 0.00 0.21 -0.28 -0.55 8.28 7.66 2kqcA14 THR 415 HA -0.00 0.20 0.79 -0.75 4.39 4.62 2kqcA14 THR 415 HB 0.01 0.01 0.21 -0.04 4.32 4.50 2kqcA14 THR 415 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2kqcA14 ASP 416 H -0.01 0.32 -0.30 -0.55 8.40 7.87 2kqcA14 ASP 416 HA -0.01 0.19 0.76 -0.75 4.63 4.82 2kqcA14 ASP 416 HB2 -0.01 -0.02 -0.08 -0.04 2.71 2.57 2kqcA14 ASP 416 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 2kqcA14 ASP 417 H -0.02 0.10 -0.14 -0.55 8.40 7.80 2kqcA14 ASP 417 HA -0.02 0.17 0.62 -0.75 4.63 4.64 2kqcA14 ASP 417 HB2 -0.02 -0.07 -0.27 -0.04 2.71 2.31 2kqcA14 ASP 417 HB3 -0.03 0.03 0.11 -0.04 2.70 2.78 2kqcA14 ARG 418 H -0.03 0.16 -0.02 -0.55 8.46 8.02 2kqcA14 ARG 418 HA -0.08 0.32 0.77 -0.75 4.34 4.59 2kqcA14 ARG 418 HB2 -0.03 -0.09 -0.12 -0.04 1.90 1.62 2kqcA14 ARG 418 HB3 -0.05 -0.06 -0.31 -0.04 1.80 1.34 2kqcA14 ARG 418 HG2 -0.04 -0.21 -0.73 -0.04 1.67 0.65 2kqcA14 ARG 418 HG3 -0.02 -0.04 -0.23 -0.04 1.67 1.34 2kqcA14 ARG 418 HD2 -0.06 0.03 -0.41 -0.04 3.22 2.74 2kqcA14 ARG 418 HD3 -0.10 0.10 -0.12 -0.04 3.22 3.06 2kqcA14 PRO 419 HA -0.02 0.12 0.49 -0.51 4.44 4.52 2kqcA14 PRO 419 HB2 0.07 0.02 0.14 -0.04 2.28 2.46 2kqcA14 PRO 419 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 2kqcA14 PRO 419 HG2 -0.12 -0.16 0.22 -0.04 2.03 1.93 2kqcA14 PRO 419 HG3 -0.28 0.06 0.16 -0.04 2.03 1.93 2kqcA14 PRO 419 HD2 -0.16 0.03 0.17 -0.04 3.68 3.68 2kqcA14 PRO 419 HD3 -0.16 0.17 0.21 -0.04 3.65 3.83 2kqcA14 GLU 420 H 0.18 0.12 0.01 -0.55 8.60 8.36 2kqcA14 GLU 420 HA -0.03 0.00 0.36 -0.75 4.29 3.86 2kqcA14 GLU 420 HB2 -0.02 0.07 -0.01 -0.04 2.09 2.09 2kqcA14 GLU 420 HB3 -0.01 0.24 0.19 -0.04 1.99 2.38 2kqcA14 GLU 420 HG2 0.01 0.03 -0.35 -0.04 2.34 2.00 2kqcA14 GLU 420 HG3 0.04 -0.10 -0.08 -0.04 2.34 2.16 2kqcA14 CYS 421 H -0.18 0.40 0.23 -0.55 8.50 8.41 2kqcA14 CYS 421 HA -0.41 0.01 0.39 -0.75 4.58 3.81 2kqcA14 CYS 421 HB2 -0.54 0.01 -0.00 -0.04 2.97 2.39 2kqcA14 CYS 421 HB3 -0.47 0.08 0.07 -0.04 2.97 2.61 2kqcA14 PRO 422 HA -0.15 0.17 0.42 -0.51 4.44 4.37 2kqcA14 PRO 422 HB2 -0.33 0.04 -0.01 -0.04 2.28 1.94 2kqcA14 PRO 422 HB3 -0.24 0.05 0.11 -0.04 2.02 1.90 2kqcA14 PRO 422 HG2 -0.93 -0.05 0.12 -0.04 2.03 1.12 2kqcA14 PRO 422 HG3 -0.48 0.05 0.09 -0.04 2.03 1.66 2kqcA14 PRO 422 HD2 -0.52 0.03 0.23 -0.04 3.68 3.37 2kqcA14 PRO 422 HD3 -0.55 0.18 0.20 -0.04 3.65 3.45 2kqcA14 TYR 423 H -0.50 0.06 -0.09 -0.55 8.29 7.21 2kqcA14 TYR 423 HA 0.00 0.04 0.24 -0.75 4.56 4.08 2kqcA14 TYR 423 HB2 0.09 -0.00 -0.04 -0.04 3.06 3.07 2kqcA14 TYR 423 HB3 0.02 0.05 -0.26 -0.04 2.98 2.75 2kqcA14 TYR 423 HD2 -0.02 0.05 -0.00 -0.04 7.15 7.14 2kqcA14 TYR 423 HE2 -0.19 0.00 -0.00 -0.04 6.85 6.62 2kqcA14 GLY 424 H 0.11 -0.02 -0.61 -0.55 8.43 7.36 2kqcA14 GLY 424 HA2 0.08 0.08 0.23 -0.51 4.01 3.89 2kqcA14 GLY 424 HA3 0.07 0.12 0.43 -0.51 4.01 4.12 2kqcA14 PRO 425 HA 0.09 0.10 0.46 -0.51 4.44 4.58 2kqcA14 PRO 425 HB2 0.05 -0.00 0.00 -0.04 2.28 2.29 2kqcA14 PRO 425 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 2kqcA14 PRO 425 HG2 0.06 -0.02 0.15 -0.04 2.03 2.17 2kqcA14 PRO 425 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 2kqcA14 PRO 425 HD2 0.07 0.24 0.32 -0.04 3.68 4.27 2kqcA14 PRO 425 HD3 0.06 0.15 0.22 -0.04 3.65 4.03 2kqcA14 SER 426 H 0.09 0.27 -0.10 -0.55 8.46 8.18 2kqcA14 SER 426 HA 0.07 0.10 0.43 -0.75 4.49 4.33 2kqcA14 SER 426 HB2 0.10 0.12 0.13 -0.04 3.95 4.26 2kqcA14 SER 426 HB3 0.09 -0.06 0.18 -0.04 3.93 4.11 2kqcA14 CYS 427 H 0.10 0.46 -0.82 -0.55 8.50 7.69 2kqcA14 CYS 427 HA -0.17 0.01 0.61 -0.75 4.58 4.28 2kqcA14 CYS 427 HB2 0.37 0.01 -0.15 -0.04 2.97 3.16 2kqcA14 CYS 427 HB3 0.07 0.09 0.11 -0.04 2.97 3.21 2kqcA14 TYR 428 H -0.39 0.21 0.09 -0.55 8.29 7.66 2kqcA14 TYR 428 HA -0.08 0.20 0.62 -0.75 4.56 4.55 2kqcA14 TYR 428 HB2 -0.08 -0.01 0.12 -0.04 3.06 3.05 2kqcA14 TYR 428 HB3 -0.08 0.04 -0.03 -0.04 2.98 2.86 2kqcA14 TYR 428 HD2 -0.12 0.06 -0.02 -0.04 7.15 7.04 2kqcA14 TYR 428 HE2 -0.13 -0.01 -0.02 -0.04 6.85 6.66 2kqcA14 ARG 429 H -0.47 0.04 -0.32 -0.55 8.46 7.16 2kqcA14 ARG 429 HA -0.20 0.17 0.77 -0.75 4.34 4.33 2kqcA14 ARG 429 HB2 -0.31 -0.03 -0.01 -0.04 1.90 1.52 2kqcA14 ARG 429 HB3 -0.70 0.01 -0.02 -0.04 1.80 1.05 2kqcA14 ARG 429 HG2 -0.62 -0.04 0.01 -0.04 1.67 0.98 2kqcA14 ARG 429 HG3 -0.38 0.02 -0.14 -0.04 1.67 1.13 2kqcA14 ARG 429 HD2 -0.35 0.03 -0.02 -0.04 3.22 2.83 2kqcA14 ARG 429 HD3 -0.81 -0.00 -0.04 -0.04 3.22 2.33 2kqcA14 LYS 430 H -0.06 0.17 0.02 -0.55 8.42 8.00 2kqcA14 LYS 430 HA 0.05 0.18 0.80 -0.75 4.32 4.59 2kqcA14 LYS 430 HB2 -0.01 0.05 -0.24 -0.04 1.87 1.63 2kqcA14 LYS 430 HB3 0.01 -0.02 0.17 -0.04 1.79 1.90 2kqcA14 LYS 430 HG2 0.03 0.02 -0.04 -0.04 1.46 1.42 2kqcA14 LYS 430 HG3 -0.00 0.06 -0.03 -0.04 1.46 1.44 2kqcA14 LYS 430 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2kqcA14 LYS 430 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2kqcA14 LYS 430 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2kqcA14 LYS 430 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2kqcA14 ASN 431 H 0.13 0.12 0.01 -0.55 8.53 8.24 2kqcA14 ASN 431 HA 0.04 0.28 0.85 -0.75 4.76 5.18 2kqcA14 ASN 431 HB2 0.08 0.00 0.03 -0.04 2.88 2.95 2kqcA14 ASN 431 HB3 0.11 -0.20 0.03 -0.04 2.79 2.69 2kqcA14 ASN 431 HD21 -0.01 -0.08 -0.25 -0.04 7.03 6.65 2kqcA14 ASN 431 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2kqcA14 PRO 432 HA 0.04 0.19 0.51 -0.51 4.44 4.66 2kqcA14 PRO 432 HB2 0.03 0.07 0.04 -0.04 2.28 2.38 2kqcA14 PRO 432 HB3 0.03 0.09 0.12 -0.04 2.02 2.21 2kqcA14 PRO 432 HG2 0.04 -0.03 0.17 -0.04 2.03 2.17 2kqcA14 PRO 432 HG3 0.03 0.12 0.12 -0.04 2.03 2.25 2kqcA14 PRO 432 HD2 0.05 0.06 0.25 -0.04 3.68 4.00 2kqcA14 PRO 432 HD3 0.03 0.23 0.23 -0.04 3.65 4.11 2kqcA14 GLN 433 H 0.06 0.18 0.06 -0.55 8.47 8.23 2kqcA14 GLN 433 HA 0.03 0.16 0.52 -0.75 4.36 4.33 2kqcA14 GLN 433 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 2kqcA14 GLN 433 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 2kqcA14 GLN 433 HG2 0.06 0.06 0.00 -0.04 2.40 2.49 2kqcA14 GLN 433 HG3 0.09 -0.12 0.02 -0.04 2.39 2.35 2kqcA14 GLN 433 HE21 0.30 0.03 -0.19 -0.04 6.97 7.07 2kqcA14 GLN 433 HE22 0.19 -0.07 -0.17 -0.04 7.69 7.60 2kqcA14 HIS 434 H 0.18 0.03 -0.60 -0.55 8.41 7.48 2kqcA14 HIS 434 HA 0.20 0.10 0.47 -0.75 4.63 4.65 2kqcA14 HIS 434 HB2 0.10 -0.03 0.01 -0.04 3.26 3.31 2kqcA14 HIS 434 HB3 0.09 -0.03 0.01 -0.04 3.20 3.23 2kqcA14 HIS 434 HD2 0.13 0.14 -0.13 -0.04 6.97 7.06 2kqcA14 HIS 434 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 2kqcA14 LYS 435 H 0.09 0.24 -0.28 -0.55 8.42 7.91 2kqcA14 LYS 435 HA 0.05 0.16 0.59 -0.75 4.32 4.37 2kqcA14 LYS 435 HB2 0.05 0.09 0.13 -0.04 1.87 2.09 2kqcA14 LYS 435 HB3 0.03 -0.00 0.03 -0.04 1.79 1.81 2kqcA14 LYS 435 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 2kqcA14 LYS 435 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 2kqcA14 LYS 435 HD2 0.09 0.24 0.07 -0.04 1.69 2.06 2kqcA14 LYS 435 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.69 2kqcA14 LYS 435 HE2 0.15 0.01 -0.58 -0.04 2.99 2.53 2kqcA14 LYS 435 HE3 0.30 -0.26 -0.05 -0.04 2.99 2.94 2kqcA14 ILE 436 H 0.01 0.01 -0.35 -0.55 8.25 7.37 2kqcA14 ILE 436 HA -0.03 0.18 0.73 -0.75 4.18 4.31 2kqcA14 ILE 436 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 2kqcA14 ILE 436 HG12 -0.04 0.04 0.06 -0.04 1.49 1.51 2kqcA14 ILE 436 HG13 -0.02 -0.04 0.00 -0.04 1.21 1.11 2kqcA14 ILE 436 HG23 0.00 0.08 0.12 -0.04 0.93 1.09 2kqcA14 ILE 436 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 2kqcA14 GLU 437 H -0.06 0.26 -0.07 -0.55 8.60 8.18 2kqcA14 GLU 437 HA -0.27 0.11 0.63 -0.75 4.29 4.00 2kqcA14 GLU 437 HB2 -0.05 0.21 0.21 -0.04 2.09 2.43 2kqcA14 GLU 437 HB3 -0.81 -0.05 -0.02 -0.04 1.99 1.06 2kqcA14 GLU 437 HG2 -0.10 -0.02 0.01 -0.04 2.34 2.18 2kqcA14 GLU 437 HG3 -0.06 -0.07 0.02 -0.04 2.34 2.19 2kqcA14 TYR 438 H -0.09 0.25 -0.11 -0.55 8.29 7.80 2kqcA14 TYR 438 HA -0.12 0.10 0.83 -0.75 4.56 4.61 2kqcA14 TYR 438 HB2 -0.37 0.11 0.03 -0.04 3.06 2.78 2kqcA14 TYR 438 HB3 -0.24 -0.10 0.06 -0.04 2.98 2.65 2kqcA14 TYR 438 HD2 -0.09 -0.08 -0.09 -0.04 7.15 6.85 2kqcA14 TYR 438 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 2kqcA14 ARG 439 H -0.05 0.03 0.06 -0.55 8.46 7.95 2kqcA14 ARG 439 HA 0.00 0.29 0.85 -0.75 4.34 4.73 2kqcA14 ARG 439 HB2 0.00 -0.12 0.06 -0.04 1.90 1.81 2kqcA14 ARG 439 HB3 -0.02 0.08 -0.18 -0.04 1.80 1.63 2kqcA14 ARG 439 HG2 -0.03 -0.02 -0.54 -0.04 1.67 1.04 2kqcA14 ARG 439 HG3 -0.05 -0.03 -0.25 -0.04 1.67 1.30 2kqcA14 ARG 439 HD2 -0.00 -0.25 -0.02 -0.04 3.22 2.91 2kqcA14 ARG 439 HD3 -0.01 0.04 -0.11 -0.04 3.22 3.10 2kqcA14 HIS 440 H 0.15 0.12 0.14 -0.55 8.41 8.27 2kqcA14 HIS 440 HA 0.04 0.22 0.85 -0.75 4.63 4.99 2kqcA14 HIS 440 HB2 0.03 -0.04 0.05 -0.04 3.26 3.26 2kqcA14 HIS 440 HB3 0.05 0.13 0.04 -0.04 3.20 3.38 2kqcA14 HIS 440 HD2 0.12 0.18 -0.00 -0.04 6.97 7.23 2kqcA14 HIS 440 HE1 -0.17 0.12 -0.14 -0.04 7.75 7.51 2kqcA14 ASN 441 H 0.06 -0.08 0.03 -0.55 8.53 7.99 2kqcA14 ASN 441 HA 0.05 0.22 0.72 -0.75 4.76 5.00 2kqcA14 ASN 441 HB2 0.03 -0.13 0.14 -0.04 2.88 2.88 2kqcA14 ASN 441 HB3 0.03 0.07 -0.01 -0.04 2.79 2.84 2kqcA14 ASN 441 HD21 0.05 -0.05 0.10 -0.04 7.03 7.09 2kqcA14 ASN 441 HD22 0.06 0.05 0.02 -0.04 7.74 7.83 2kqcA14 THR 442 H 0.02 -0.04 0.04 -0.55 8.28 7.75 2kqcA14 THR 442 HA 0.00 0.02 0.32 -0.75 4.39 3.98 2kqcA14 THR 442 HB 0.01 0.27 0.11 -0.04 4.32 4.66 2kqcA14 THR 442 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.16 2kqcA14 LEU 443 H 0.01 0.06 0.07 -0.55 8.37 7.97 2kqcA14 LEU 443 HA 0.01 0.24 0.86 -0.75 4.35 4.70 2kqcA14 LEU 443 HB2 0.01 -0.13 0.05 -0.04 1.64 1.53 2kqcA14 LEU 443 HB3 0.01 0.11 -0.04 -0.04 1.64 1.67 2kqcA14 LEU 443 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2kqcA14 LEU 443 HD13 0.02 0.04 -0.35 -0.04 0.93 0.60 2kqcA14 LEU 443 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2kqcA14 PRO 444 HA 0.00 0.12 0.47 -0.51 4.44 4.52 2kqcA14 PRO 444 HB2 0.00 -0.19 0.03 -0.04 2.28 2.07 2kqcA14 PRO 444 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2kqcA14 PRO 444 HG2 0.00 -0.01 0.00 -0.04 2.03 1.99 2kqcA14 PRO 444 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2kqcA14 PRO 444 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2kqcA14 PRO 444 HD3 0.01 0.26 0.22 -0.04 3.65 4.10 2kqcA14 VAL 445 H 0.00 0.11 0.05 -0.55 8.24 7.85 2kqcA14 VAL 445 HA 0.00 0.21 0.71 -0.75 4.13 4.29 2kqcA14 VAL 445 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 2kqcA14 VAL 445 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 2kqcA14 VAL 445 HG23 0.00 0.09 -0.26 -0.04 0.95 0.74 2kqcA14 ARG 446 H 0.00 0.08 -0.15 -0.55 8.46 7.84 2kqcA14 ARG 446 HA 0.00 0.11 0.40 -0.75 4.34 4.10 2kqcA14 ARG 446 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 2kqcA14 ARG 446 HB3 -0.00 0.30 0.12 -0.04 1.80 2.18 2kqcA14 ARG 446 HG2 0.00 -0.27 -0.27 -0.04 1.67 1.09 2kqcA14 ARG 446 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 2kqcA14 ARG 446 HD2 -0.00 0.06 -0.05 -0.04 3.22 3.18 2kqcA14 ARG 446 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.11 2kqcA14 ASN 447 H 0.00 0.11 0.04 -0.55 8.53 8.14 2kqcA14 ASN 447 HA 0.00 0.13 0.78 -0.75 4.76 4.92 2kqcA14 ASN 447 HB2 0.00 0.03 0.06 -0.04 2.88 2.94 2kqcA14 ASN 447 HB3 0.00 0.03 0.24 -0.04 2.79 3.02 2kqcA14 ASN 447 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 2kqcA14 ASN 447 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2kqcA14 VAL 448 H 0.00 0.18 -0.17 -0.55 8.24 7.70 2kqcA14 VAL 448 HA 0.00 0.22 0.79 -0.75 4.13 4.39 2kqcA14 VAL 448 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2kqcA14 VAL 448 HG13 0.00 0.03 -0.04 -0.04 0.97 0.93 2kqcA14 VAL 448 HG23 0.00 0.04 -0.39 -0.04 0.95 0.56 2kqcA14 LEU 449 H 0.00 0.15 -0.09 -0.55 8.37 7.89 2kqcA14 LEU 449 HA 0.00 0.01 0.30 -0.75 4.35 3.90 2kqcA14 LEU 449 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 2kqcA14 LEU 449 HB3 0.00 0.24 -0.23 -0.04 1.64 1.61 2kqcA14 LEU 449 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2kqcA14 LEU 449 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2kqcA14 LEU 449 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 2kqcA14 ASP 450 H 0.00 -0.00 -0.07 -0.55 8.40 7.78 2kqcA14 ASP 450 HA 0.00 -0.03 0.29 -0.75 4.63 4.14 2kqcA14 ASP 450 HB2 0.00 -0.10 -0.30 -0.04 2.71 2.26 2kqcA14 ASP 450 HB3 0.00 0.16 0.22 -0.04 2.70 3.04 2kqcA14 GLU 451 H 0.00 -0.11 -0.23 -0.55 8.60 7.72 2kqcA14 GLU 451 HA 0.00 0.26 0.69 -0.75 4.29 4.48 2kqcA14 GLU 451 HB2 0.00 -0.16 -0.09 -0.04 2.09 1.80 2kqcA14 GLU 451 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 2kqcA14 GLU 451 HG2 0.00 0.26 -0.46 -0.04 2.34 2.10 2kqcA14 GLU 451 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.23