============================================================================= 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 -0.530 -0.000 -7.033 -99.200 -91.000 TYR 24 0.840 -0.747 6.594 -9.073 -99.200 -91.000 HIS 30 0.900 -2.706 0.085 -0.977 -99.200 -91.000 TYR 34 0.840 -2.250 -5.988 -0.044 -99.200 -91.000 HIS 36 0.900 2.309 1.136 0.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA15 GLY 405 H 0.00 0.18 0.05 -0.55 8.43 8.12 2kqcA15 GLY 405 HA2 0.00 -0.12 0.18 -0.51 4.01 3.56 2kqcA15 GLY 405 HA3 0.00 0.01 0.16 -0.51 4.01 3.67 2kqcA15 GLY 406 H 0.00 0.03 -0.02 -0.55 8.43 7.89 2kqcA15 GLY 406 HA2 0.00 0.26 0.89 -0.51 4.01 4.65 2kqcA15 GLY 406 HA3 0.00 -0.06 0.35 -0.51 4.01 3.79 2kqcA15 VAL 407 H 0.00 0.12 0.02 -0.55 8.24 7.84 2kqcA15 VAL 407 HA -0.00 0.26 0.84 -0.75 4.13 4.47 2kqcA15 VAL 407 HB -0.00 0.05 -0.11 -0.04 2.12 2.01 2kqcA15 VAL 407 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 2kqcA15 VAL 407 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2kqcA15 GLN 408 H 0.00 0.14 -0.07 -0.55 8.47 7.99 2kqcA15 GLN 408 HA 0.00 0.25 0.85 -0.75 4.36 4.71 2kqcA15 GLN 408 HB2 0.00 -0.05 -0.00 -0.04 2.15 2.05 2kqcA15 GLN 408 HB3 0.00 -0.05 0.05 -0.04 2.02 1.97 2kqcA15 GLN 408 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 2kqcA15 GLN 408 HG3 0.00 0.13 -0.25 -0.04 2.39 2.23 2kqcA15 GLN 408 HE21 0.00 -0.11 -0.10 -0.04 6.97 6.72 2kqcA15 GLN 408 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 2kqcA15 ILE 409 H 0.00 0.17 0.02 -0.55 8.25 7.90 2kqcA15 ILE 409 HA 0.00 0.25 0.78 -0.75 4.18 4.46 2kqcA15 ILE 409 HB 0.00 0.01 0.16 -0.04 1.89 2.02 2kqcA15 ILE 409 HG12 -0.00 0.08 -0.13 -0.04 1.49 1.40 2kqcA15 ILE 409 HG13 -0.00 -0.09 -0.39 -0.04 1.21 0.68 2kqcA15 ILE 409 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.98 2kqcA15 ILE 409 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 2kqcA15 VAL 410 H 0.00 0.21 -0.36 -0.55 8.24 7.55 2kqcA15 VAL 410 HA 0.00 0.15 0.73 -0.75 4.13 4.27 2kqcA15 VAL 410 HB 0.00 0.02 0.13 -0.04 2.12 2.23 2kqcA15 VAL 410 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 2kqcA15 VAL 410 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.80 2kqcA15 GLY 411 H 0.00 0.23 -0.04 -0.55 8.43 8.08 2kqcA15 GLY 411 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 2kqcA15 GLY 411 HA3 0.00 0.22 0.71 -0.51 4.01 4.43 2kqcA15 GLN 412 H 0.00 0.07 -0.06 -0.55 8.47 7.93 2kqcA15 GLN 412 HA 0.00 0.12 0.26 -0.75 4.36 3.98 2kqcA15 GLN 412 HB2 -0.00 0.08 -0.03 -0.04 2.15 2.16 2kqcA15 GLN 412 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.01 2kqcA15 GLN 412 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.37 2kqcA15 GLN 412 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.35 2kqcA15 GLN 412 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2kqcA15 GLN 412 HE22 0.00 -0.07 -0.05 -0.04 7.69 7.52 2kqcA15 ASP 413 H 0.00 -0.10 -0.56 -0.55 8.40 7.20 2kqcA15 ASP 413 HA 0.00 -0.06 0.25 -0.75 4.63 4.07 2kqcA15 ASP 413 HB2 0.00 0.08 -0.42 -0.04 2.71 2.33 2kqcA15 ASP 413 HB3 0.00 0.11 0.37 -0.04 2.70 3.13 2kqcA15 GLU 414 H 0.00 0.06 -0.10 -0.55 8.60 8.01 2kqcA15 GLU 414 HA -0.00 0.19 0.57 -0.75 4.29 4.29 2kqcA15 GLU 414 HB2 -0.00 0.16 -0.39 -0.04 2.09 1.82 2kqcA15 GLU 414 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.88 2kqcA15 GLU 414 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.36 2kqcA15 GLU 414 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2kqcA15 THR 415 H -0.00 0.21 -0.09 -0.55 8.28 7.85 2kqcA15 THR 415 HA -0.01 0.22 0.90 -0.75 4.39 4.75 2kqcA15 THR 415 HB 0.00 0.07 0.23 -0.04 4.32 4.59 2kqcA15 THR 415 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2kqcA15 ASP 416 H -0.01 0.21 -0.22 -0.55 8.40 7.84 2kqcA15 ASP 416 HA -0.01 0.24 0.82 -0.75 4.63 4.93 2kqcA15 ASP 416 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.64 2kqcA15 ASP 416 HB3 -0.01 0.03 0.16 -0.04 2.70 2.84 2kqcA15 ASP 417 H -0.02 0.09 -0.09 -0.55 8.40 7.84 2kqcA15 ASP 417 HA -0.02 0.22 0.78 -0.75 4.63 4.86 2kqcA15 ASP 417 HB2 -0.02 -0.06 0.02 -0.04 2.71 2.60 2kqcA15 ASP 417 HB3 -0.03 0.04 0.21 -0.04 2.70 2.87 2kqcA15 ARG 418 H -0.02 0.16 -0.09 -0.55 8.46 7.96 2kqcA15 ARG 418 HA -0.08 0.33 0.86 -0.75 4.34 4.70 2kqcA15 ARG 418 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.74 2kqcA15 ARG 418 HB3 -0.06 -0.13 -0.13 -0.04 1.80 1.44 2kqcA15 ARG 418 HG2 -0.04 -0.02 -0.65 -0.04 1.67 0.92 2kqcA15 ARG 418 HG3 -0.02 -0.08 -0.16 -0.04 1.67 1.36 2kqcA15 ARG 418 HD2 -0.10 -0.00 -0.55 -0.04 3.22 2.53 2kqcA15 ARG 418 HD3 -0.07 0.19 -0.16 -0.04 3.22 3.15 2kqcA15 PRO 419 HA 0.00 0.15 0.57 -0.51 4.44 4.65 2kqcA15 PRO 419 HB2 0.10 0.04 0.12 -0.04 2.28 2.50 2kqcA15 PRO 419 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2kqcA15 PRO 419 HG2 0.10 -0.06 0.16 -0.04 2.03 2.19 2kqcA15 PRO 419 HG3 -0.10 0.05 0.13 -0.04 2.03 2.07 2kqcA15 PRO 419 HD2 -0.11 0.03 0.35 -0.04 3.68 3.91 2kqcA15 PRO 419 HD3 -0.14 0.23 0.30 -0.04 3.65 4.00 2kqcA15 GLU 420 H 0.20 0.15 0.05 -0.55 8.60 8.46 2kqcA15 GLU 420 HA -0.04 -0.02 0.31 -0.75 4.29 3.79 2kqcA15 GLU 420 HB2 -0.03 0.05 -0.08 -0.04 2.09 1.99 2kqcA15 GLU 420 HB3 -0.01 0.26 0.07 -0.04 1.99 2.27 2kqcA15 GLU 420 HG2 0.04 -0.12 -0.10 -0.04 2.34 2.12 2kqcA15 GLU 420 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 2kqcA15 CYS 421 H -0.20 0.48 0.04 -0.55 8.50 8.27 2kqcA15 CYS 421 HA -0.26 0.03 0.43 -0.75 4.58 4.03 2kqcA15 CYS 421 HB2 -0.46 0.11 -0.03 -0.04 2.97 2.55 2kqcA15 CYS 421 HB3 -0.52 0.07 0.08 -0.04 2.97 2.56 2kqcA15 PRO 422 HA -0.16 0.15 0.36 -0.51 4.44 4.28 2kqcA15 PRO 422 HB2 -0.35 0.04 -0.01 -0.04 2.28 1.92 2kqcA15 PRO 422 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 2kqcA15 PRO 422 HG2 -0.89 -0.07 0.12 -0.04 2.03 1.15 2kqcA15 PRO 422 HG3 -0.46 0.06 0.09 -0.04 2.03 1.68 2kqcA15 PRO 422 HD2 -0.36 0.02 0.22 -0.04 3.68 3.52 2kqcA15 PRO 422 HD3 -0.54 0.21 0.22 -0.04 3.65 3.50 2kqcA15 TYR 423 H -0.55 0.06 -0.09 -0.55 8.29 7.16 2kqcA15 TYR 423 HA 0.01 0.06 0.22 -0.75 4.56 4.09 2kqcA15 TYR 423 HB2 0.13 -0.09 0.02 -0.04 3.06 3.08 2kqcA15 TYR 423 HB3 0.04 0.07 -0.52 -0.04 2.98 2.53 2kqcA15 TYR 423 HD2 0.01 0.03 0.00 -0.04 7.15 7.15 2kqcA15 TYR 423 HE2 -0.16 -0.00 0.01 -0.04 6.85 6.66 2kqcA15 GLY 424 H 0.27 0.02 -0.23 -0.55 8.43 7.95 2kqcA15 GLY 424 HA2 0.15 0.00 0.29 -0.51 4.01 3.94 2kqcA15 GLY 424 HA3 0.09 0.20 0.46 -0.51 4.01 4.24 2kqcA15 PRO 425 HA 0.08 0.09 0.44 -0.51 4.44 4.55 2kqcA15 PRO 425 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 2kqcA15 PRO 425 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 2kqcA15 PRO 425 HG2 0.07 0.05 0.08 -0.04 2.03 2.18 2kqcA15 PRO 425 HG3 0.05 0.00 0.10 -0.04 2.03 2.14 2kqcA15 PRO 425 HD2 0.08 0.49 0.43 -0.04 3.68 4.64 2kqcA15 PRO 425 HD3 0.06 0.05 0.21 -0.04 3.65 3.93 2kqcA15 SER 426 H 0.14 0.36 -0.67 -0.55 8.46 7.75 2kqcA15 SER 426 HA 0.12 0.20 0.72 -0.75 4.49 4.77 2kqcA15 SER 426 HB2 0.14 -0.03 0.11 -0.04 3.95 4.12 2kqcA15 SER 426 HB3 0.11 0.01 -0.06 -0.04 3.93 3.94 2kqcA15 CYS 427 H 0.13 0.40 -0.51 -0.55 8.50 7.97 2kqcA15 CYS 427 HA -0.29 0.06 0.76 -0.75 4.58 4.35 2kqcA15 CYS 427 HB2 0.37 -0.15 -0.02 -0.04 2.97 3.13 2kqcA15 CYS 427 HB3 0.13 0.13 0.17 -0.04 2.97 3.36 2kqcA15 TYR 428 H -0.75 0.19 0.04 -0.55 8.29 7.22 2kqcA15 TYR 428 HA -0.07 0.25 0.81 -0.75 4.56 4.79 2kqcA15 TYR 428 HB2 -0.07 -0.00 0.14 -0.04 3.06 3.09 2kqcA15 TYR 428 HB3 -0.07 0.04 -0.14 -0.04 2.98 2.78 2kqcA15 TYR 428 HD2 -0.10 0.03 -0.05 -0.04 7.15 6.99 2kqcA15 TYR 428 HE2 -0.11 0.01 -0.00 -0.04 6.85 6.71 2kqcA15 ARG 429 H -0.25 0.12 -0.19 -0.55 8.46 7.59 2kqcA15 ARG 429 HA -0.13 0.22 0.87 -0.75 4.34 4.54 2kqcA15 ARG 429 HB2 -0.22 -0.02 0.04 -0.04 1.90 1.66 2kqcA15 ARG 429 HB3 -0.51 0.02 -0.03 -0.04 1.80 1.24 2kqcA15 ARG 429 HG2 -0.16 0.03 0.03 -0.04 1.67 1.54 2kqcA15 ARG 429 HG3 -0.32 -0.07 -0.10 -0.04 1.67 1.14 2kqcA15 ARG 429 HD2 -0.72 -0.05 0.02 -0.04 3.22 2.43 2kqcA15 ARG 429 HD3 -0.39 0.01 0.00 -0.04 3.22 2.80 2kqcA15 LYS 430 H -0.04 0.17 0.03 -0.55 8.42 8.02 2kqcA15 LYS 430 HA 0.01 0.23 0.87 -0.75 4.32 4.68 2kqcA15 LYS 430 HB2 0.00 0.01 -0.07 -0.04 1.87 1.77 2kqcA15 LYS 430 HB3 0.00 -0.01 0.22 -0.04 1.79 1.96 2kqcA15 LYS 430 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 2kqcA15 LYS 430 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 2kqcA15 LYS 430 HD2 0.00 -0.01 -0.15 -0.04 1.69 1.49 2kqcA15 LYS 430 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.58 2kqcA15 LYS 430 HE2 -0.01 0.18 0.04 -0.04 2.99 3.16 2kqcA15 LYS 430 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.85 2kqcA15 ASN 431 H 0.07 0.16 -0.05 -0.55 8.53 8.16 2kqcA15 ASN 431 HA 0.03 0.26 0.85 -0.75 4.76 5.15 2kqcA15 ASN 431 HB2 0.09 -0.01 0.08 -0.04 2.88 3.00 2kqcA15 ASN 431 HB3 0.09 -0.15 0.03 -0.04 2.79 2.72 2kqcA15 ASN 431 HD21 -0.05 -0.14 -0.19 -0.04 7.03 6.61 2kqcA15 ASN 431 HD22 -0.03 0.07 -0.06 -0.04 7.74 7.67 2kqcA15 PRO 432 HA 0.03 0.17 0.45 -0.51 4.44 4.59 2kqcA15 PRO 432 HB2 0.02 0.07 0.01 -0.04 2.28 2.35 2kqcA15 PRO 432 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2kqcA15 PRO 432 HG2 0.03 -0.04 0.16 -0.04 2.03 2.14 2kqcA15 PRO 432 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 2kqcA15 PRO 432 HD2 0.04 0.06 0.26 -0.04 3.68 3.99 2kqcA15 PRO 432 HD3 0.03 0.25 0.25 -0.04 3.65 4.14 2kqcA15 GLN 433 H 0.05 0.16 0.04 -0.55 8.47 8.17 2kqcA15 GLN 433 HA 0.02 0.16 0.41 -0.75 4.36 4.19 2kqcA15 GLN 433 HB2 0.03 0.07 0.05 -0.04 2.15 2.26 2kqcA15 GLN 433 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2kqcA15 GLN 433 HG2 0.06 0.06 0.00 -0.04 2.40 2.48 2kqcA15 GLN 433 HG3 0.08 -0.15 0.05 -0.04 2.39 2.33 2kqcA15 GLN 433 HE21 0.04 0.04 -0.09 -0.04 6.97 6.93 2kqcA15 GLN 433 HE22 0.13 0.01 -0.15 -0.04 7.69 7.63 2kqcA15 HIS 434 H 0.18 0.00 -0.48 -0.55 8.41 7.57 2kqcA15 HIS 434 HA 0.16 0.05 0.41 -0.75 4.63 4.50 2kqcA15 HIS 434 HB2 0.10 -0.04 0.06 -0.04 3.26 3.34 2kqcA15 HIS 434 HB3 0.09 0.05 0.08 -0.04 3.20 3.37 2kqcA15 HIS 434 HD2 0.12 0.07 -0.07 -0.04 6.97 7.04 2kqcA15 HIS 434 HE1 0.15 -0.03 0.03 -0.04 7.75 7.86 2kqcA15 LYS 435 H 0.13 0.29 -0.15 -0.55 8.42 8.13 2kqcA15 LYS 435 HA 0.02 0.06 0.30 -0.75 4.32 3.95 2kqcA15 LYS 435 HB2 0.04 0.12 0.14 -0.04 1.87 2.13 2kqcA15 LYS 435 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.74 2kqcA15 LYS 435 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2kqcA15 LYS 435 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 2kqcA15 LYS 435 HD2 0.06 0.28 0.10 -0.04 1.69 2.09 2kqcA15 LYS 435 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2kqcA15 LYS 435 HE2 0.10 -0.01 -0.10 -0.04 2.99 2.94 2kqcA15 LYS 435 HE3 0.25 -0.19 0.04 -0.04 2.99 3.04 2kqcA15 ILE 436 H -0.00 0.08 -0.80 -0.55 8.25 6.99 2kqcA15 ILE 436 HA -0.04 0.13 0.72 -0.75 4.18 4.24 2kqcA15 ILE 436 HB -0.02 -0.04 -0.01 -0.04 1.89 1.78 2kqcA15 ILE 436 HG12 -0.05 0.03 0.10 -0.04 1.49 1.53 2kqcA15 ILE 436 HG13 -0.03 -0.06 0.00 -0.04 1.21 1.08 2kqcA15 ILE 436 HG23 -0.01 0.11 0.07 -0.04 0.93 1.06 2kqcA15 ILE 436 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 2kqcA15 GLU 437 H -0.09 0.36 0.01 -0.55 8.60 8.33 2kqcA15 GLU 437 HA -0.31 0.10 0.72 -0.75 4.29 4.04 2kqcA15 GLU 437 HB2 -0.09 0.12 0.19 -0.04 2.09 2.27 2kqcA15 GLU 437 HB3 -0.83 -0.07 -0.01 -0.04 1.99 1.04 2kqcA15 GLU 437 HG2 -0.24 0.04 0.04 -0.04 2.34 2.15 2kqcA15 GLU 437 HG3 -0.08 -0.05 -0.02 -0.04 2.34 2.14 2kqcA15 TYR 438 H -0.18 0.43 0.15 -0.55 8.29 8.14 2kqcA15 TYR 438 HA -0.13 0.06 0.87 -0.75 4.56 4.62 2kqcA15 TYR 438 HB2 -0.30 -0.03 0.11 -0.04 3.06 2.80 2kqcA15 TYR 438 HB3 -0.20 -0.00 -0.20 -0.04 2.98 2.54 2kqcA15 TYR 438 HD2 0.01 -0.12 -0.06 -0.04 7.15 6.94 2kqcA15 TYR 438 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2kqcA15 ARG 439 H -0.05 0.07 -0.11 -0.55 8.46 7.81 2kqcA15 ARG 439 HA 0.05 0.19 0.41 -0.75 4.34 4.24 2kqcA15 ARG 439 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 2kqcA15 ARG 439 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.74 2kqcA15 ARG 439 HG2 -0.03 -0.01 -0.45 -0.04 1.67 1.14 2kqcA15 ARG 439 HG3 -0.05 -0.11 -0.41 -0.04 1.67 1.06 2kqcA15 ARG 439 HD2 -0.00 0.04 -0.20 -0.04 3.22 3.02 2kqcA15 ARG 439 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.08 2kqcA15 HIS 440 H 0.13 0.16 0.09 -0.55 8.41 8.25 2kqcA15 HIS 440 HA 0.04 0.16 0.73 -0.75 4.63 4.80 2kqcA15 HIS 440 HB2 0.03 0.00 0.05 -0.04 3.26 3.31 2kqcA15 HIS 440 HB3 0.05 0.06 0.18 -0.04 3.20 3.45 2kqcA15 HIS 440 HD2 0.14 -0.04 0.06 -0.04 6.97 7.09 2kqcA15 HIS 440 HE1 -0.30 0.10 -0.07 -0.04 7.75 7.44 2kqcA15 ASN 441 H 0.03 0.12 -0.12 -0.55 8.53 8.02 2kqcA15 ASN 441 HA 0.04 0.08 0.52 -0.75 4.76 4.65 2kqcA15 ASN 441 HB2 0.04 -0.02 0.09 -0.04 2.88 2.94 2kqcA15 ASN 441 HB3 0.06 0.23 -0.13 -0.04 2.79 2.90 2kqcA15 ASN 441 HD21 0.11 -0.03 -0.28 -0.04 7.03 6.79 2kqcA15 ASN 441 HD22 0.06 0.06 0.00 -0.04 7.74 7.82 2kqcA15 THR 442 H 0.02 0.17 0.03 -0.55 8.28 7.95 2kqcA15 THR 442 HA 0.01 0.20 0.64 -0.75 4.39 4.48 2kqcA15 THR 442 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2kqcA15 THR 442 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2kqcA15 LEU 443 H 0.02 -0.01 -0.54 -0.55 8.37 7.29 2kqcA15 LEU 443 HA 0.01 0.01 0.31 -0.75 4.35 3.93 2kqcA15 LEU 443 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 2kqcA15 LEU 443 HB3 0.01 0.07 -0.13 -0.04 1.64 1.55 2kqcA15 LEU 443 HG 0.01 0.04 0.05 -0.04 1.64 1.70 2kqcA15 LEU 443 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2kqcA15 LEU 443 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2kqcA15 PRO 444 HA 0.00 0.08 0.52 -0.51 4.44 4.53 2kqcA15 PRO 444 HB2 0.00 -0.07 -0.04 -0.04 2.28 2.14 2kqcA15 PRO 444 HB3 0.00 0.08 0.11 -0.04 2.02 2.18 2kqcA15 PRO 444 HG2 0.00 0.01 0.14 -0.04 2.03 2.15 2kqcA15 PRO 444 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2kqcA15 PRO 444 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2kqcA15 PRO 444 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2kqcA15 VAL 445 H 0.00 0.15 0.11 -0.55 8.24 7.95 2kqcA15 VAL 445 HA 0.00 0.16 0.66 -0.75 4.13 4.20 2kqcA15 VAL 445 HB 0.00 0.03 0.05 -0.04 2.12 2.16 2kqcA15 VAL 445 HG13 0.00 -0.01 0.08 -0.04 0.97 1.00 2kqcA15 VAL 445 HG23 0.00 0.11 -0.39 -0.04 0.95 0.63 2kqcA15 ARG 446 H 0.00 0.04 -0.10 -0.55 8.46 7.85 2kqcA15 ARG 446 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2kqcA15 ARG 446 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2kqcA15 ARG 446 HB3 -0.00 0.29 0.15 -0.04 1.80 2.20 2kqcA15 ARG 446 HG2 0.00 -0.27 -0.28 -0.04 1.67 1.08 2kqcA15 ARG 446 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.61 2kqcA15 ARG 446 HD2 -0.00 0.07 -0.06 -0.04 3.22 3.20 2kqcA15 ARG 446 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.17 2kqcA15 ASN 447 H 0.00 0.13 0.05 -0.55 8.53 8.16 2kqcA15 ASN 447 HA 0.00 0.15 0.92 -0.75 4.76 5.08 2kqcA15 ASN 447 HB2 -0.00 0.03 0.02 -0.04 2.88 2.89 2kqcA15 ASN 447 HB3 0.00 0.04 0.25 -0.04 2.79 3.03 2kqcA15 ASN 447 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 2kqcA15 ASN 447 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2kqcA15 VAL 448 H 0.00 0.21 -0.15 -0.55 8.24 7.75 2kqcA15 VAL 448 HA 0.00 0.25 0.78 -0.75 4.13 4.41 2kqcA15 VAL 448 HB 0.00 -0.05 -0.24 -0.04 2.12 1.79 2kqcA15 VAL 448 HG13 0.00 0.01 -0.16 -0.04 0.97 0.77 2kqcA15 VAL 448 HG23 0.00 0.02 0.10 -0.04 0.95 1.04 2kqcA15 LEU 449 H 0.00 0.04 -0.10 -0.55 8.37 7.76 2kqcA15 LEU 449 HA 0.00 0.12 0.41 -0.75 4.35 4.13 2kqcA15 LEU 449 HB2 0.00 -0.13 -0.46 -0.04 1.64 1.01 2kqcA15 LEU 449 HB3 0.00 -0.01 -0.15 -0.04 1.64 1.44 2kqcA15 LEU 449 HG 0.00 0.18 0.31 -0.04 1.64 2.10 2kqcA15 LEU 449 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2kqcA15 LEU 449 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.80 2kqcA15 ASP 450 H 0.00 0.03 0.08 -0.55 8.40 7.96 2kqcA15 ASP 450 HA 0.00 -0.00 0.40 -0.75 4.63 4.27 2kqcA15 ASP 450 HB2 0.00 0.15 -0.40 -0.04 2.71 2.42 2kqcA15 ASP 450 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 2kqcA15 GLU 451 H 0.00 0.14 0.00 -0.55 8.60 8.20 2kqcA15 GLU 451 HA 0.00 0.30 0.69 -0.75 4.29 4.53 2kqcA15 GLU 451 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 2kqcA15 GLU 451 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2kqcA15 GLU 451 HG2 0.00 -0.15 -0.82 -0.04 2.34 1.32 2kqcA15 GLU 451 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13