============================================================================= 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 -0.463 -0.214 -6.888 -99.200 -91.000 TYR 24 0.840 -0.751 6.546 -9.131 -99.200 -91.000 HIS 30 0.900 -2.697 0.286 -0.799 -99.200 -91.000 TYR 34 0.840 -2.167 -5.695 -0.154 -99.200 -91.000 HIS 36 0.900 2.288 1.237 0.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqcA19 GLY 405 H 0.00 0.13 0.05 -0.55 8.43 8.06 2kqcA19 GLY 405 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 2kqcA19 GLY 405 HA3 0.00 -0.01 0.13 -0.51 4.01 3.63 2kqcA19 GLY 406 H 0.00 0.11 -0.04 -0.55 8.43 7.96 2kqcA19 GLY 406 HA2 0.00 -0.06 0.34 -0.51 4.01 3.78 2kqcA19 GLY 406 HA3 0.00 0.21 0.75 -0.51 4.01 4.46 2kqcA19 VAL 407 H -0.00 0.14 0.05 -0.55 8.24 7.88 2kqcA19 VAL 407 HA -0.00 0.24 0.83 -0.75 4.13 4.45 2kqcA19 VAL 407 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 2kqcA19 VAL 407 HG13 -0.00 0.01 0.10 -0.04 0.97 1.04 2kqcA19 VAL 407 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2kqcA19 GLN 408 H -0.00 0.29 -0.30 -0.55 8.47 7.91 2kqcA19 GLN 408 HA -0.00 0.20 0.72 -0.75 4.36 4.53 2kqcA19 GLN 408 HB2 0.00 -0.03 -0.11 -0.04 2.15 1.97 2kqcA19 GLN 408 HB3 0.00 -0.07 0.02 -0.04 2.02 1.93 2kqcA19 GLN 408 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 2kqcA19 GLN 408 HG3 0.00 0.25 -0.29 -0.04 2.39 2.32 2kqcA19 GLN 408 HE21 0.00 -0.01 -0.11 -0.04 6.97 6.81 2kqcA19 GLN 408 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 2kqcA19 ILE 409 H -0.00 0.17 0.01 -0.55 8.25 7.89 2kqcA19 ILE 409 HA -0.00 0.25 0.80 -0.75 4.18 4.48 2kqcA19 ILE 409 HB -0.00 0.01 0.15 -0.04 1.89 2.01 2kqcA19 ILE 409 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.42 2kqcA19 ILE 409 HG13 -0.00 0.16 -0.36 -0.04 1.21 0.97 2kqcA19 ILE 409 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.98 2kqcA19 ILE 409 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.68 2kqcA19 VAL 410 H 0.00 0.23 -0.33 -0.55 8.24 7.59 2kqcA19 VAL 410 HA 0.00 0.15 0.74 -0.75 4.13 4.27 2kqcA19 VAL 410 HB 0.00 0.04 0.13 -0.04 2.12 2.25 2kqcA19 VAL 410 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 2kqcA19 VAL 410 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 2kqcA19 GLY 411 H 0.00 0.23 -0.03 -0.55 8.43 8.08 2kqcA19 GLY 411 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2kqcA19 GLY 411 HA3 0.00 0.21 0.67 -0.51 4.01 4.38 2kqcA19 GLN 412 H -0.00 0.05 -0.10 -0.55 8.47 7.88 2kqcA19 GLN 412 HA -0.00 0.13 0.26 -0.75 4.36 4.00 2kqcA19 GLN 412 HB2 -0.00 0.08 -0.02 -0.04 2.15 2.16 2kqcA19 GLN 412 HB3 -0.00 0.00 0.04 -0.04 2.02 2.02 2kqcA19 GLN 412 HG2 -0.00 0.05 -0.05 -0.04 2.40 2.35 2kqcA19 GLN 412 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.34 2kqcA19 GLN 412 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 2kqcA19 GLN 412 HE22 -0.00 -0.10 -0.03 -0.04 7.69 7.52 2kqcA19 ASP 413 H -0.00 -0.10 -0.55 -0.55 8.40 7.21 2kqcA19 ASP 413 HA 0.00 -0.04 0.26 -0.75 4.63 4.10 2kqcA19 ASP 413 HB2 0.00 0.08 -0.33 -0.04 2.71 2.42 2kqcA19 ASP 413 HB3 -0.00 0.17 0.37 -0.04 2.70 3.20 2kqcA19 GLU 414 H -0.00 0.09 -0.05 -0.55 8.60 8.09 2kqcA19 GLU 414 HA -0.01 0.25 0.72 -0.75 4.29 4.50 2kqcA19 GLU 414 HB2 -0.01 -0.09 -0.00 -0.04 2.09 1.95 2kqcA19 GLU 414 HB3 -0.01 0.03 0.19 -0.04 1.99 2.16 2kqcA19 GLU 414 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2kqcA19 GLU 414 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.26 2kqcA19 THR 415 H -0.00 0.24 -0.47 -0.55 8.28 7.49 2kqcA19 THR 415 HA -0.01 0.20 0.82 -0.75 4.39 4.64 2kqcA19 THR 415 HB 0.00 0.04 0.18 -0.04 4.32 4.50 2kqcA19 THR 415 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2kqcA19 ASP 416 H -0.01 0.22 -0.22 -0.55 8.40 7.84 2kqcA19 ASP 416 HA -0.01 0.23 0.82 -0.75 4.63 4.92 2kqcA19 ASP 416 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 2kqcA19 ASP 416 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 2kqcA19 ASP 417 H -0.02 0.06 -0.10 -0.55 8.40 7.79 2kqcA19 ASP 417 HA -0.02 0.22 0.73 -0.75 4.63 4.80 2kqcA19 ASP 417 HB2 -0.02 -0.06 -0.23 -0.04 2.71 2.37 2kqcA19 ASP 417 HB3 -0.03 0.02 0.12 -0.04 2.70 2.76 2kqcA19 ARG 418 H -0.03 0.12 -0.13 -0.55 8.46 7.87 2kqcA19 ARG 418 HA -0.08 0.29 0.77 -0.75 4.34 4.56 2kqcA19 ARG 418 HB2 -0.03 0.00 -0.03 -0.04 1.90 1.80 2kqcA19 ARG 418 HB3 -0.05 -0.14 -0.12 -0.04 1.80 1.44 2kqcA19 ARG 418 HG2 -0.04 -0.25 -0.24 -0.04 1.67 1.10 2kqcA19 ARG 418 HG3 -0.03 -0.01 -0.12 -0.04 1.67 1.47 2kqcA19 ARG 418 HD2 -0.06 0.01 -0.40 -0.04 3.22 2.73 2kqcA19 ARG 418 HD3 -0.12 0.16 -0.28 -0.04 3.22 2.94 2kqcA19 PRO 419 HA -0.00 0.15 0.52 -0.51 4.44 4.60 2kqcA19 PRO 419 HB2 0.09 0.01 0.14 -0.04 2.28 2.48 2kqcA19 PRO 419 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2kqcA19 PRO 419 HG2 0.07 -0.10 0.15 -0.04 2.03 2.11 2kqcA19 PRO 419 HG3 -0.14 0.06 0.13 -0.04 2.03 2.04 2kqcA19 PRO 419 HD2 -0.14 0.04 0.34 -0.04 3.68 3.88 2kqcA19 PRO 419 HD3 -0.15 0.23 0.33 -0.04 3.65 4.02 2kqcA19 GLU 420 H 0.19 0.13 -0.01 -0.55 8.60 8.37 2kqcA19 GLU 420 HA -0.03 0.01 0.33 -0.75 4.29 3.84 2kqcA19 GLU 420 HB2 -0.03 0.03 -0.04 -0.04 2.09 2.00 2kqcA19 GLU 420 HB3 -0.01 0.25 0.05 -0.04 1.99 2.24 2kqcA19 GLU 420 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 2kqcA19 GLU 420 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.20 2kqcA19 CYS 421 H -0.17 0.48 0.05 -0.55 8.50 8.31 2kqcA19 CYS 421 HA -0.30 0.01 0.38 -0.75 4.58 3.91 2kqcA19 CYS 421 HB2 -0.70 0.24 0.02 -0.04 2.97 2.49 2kqcA19 CYS 421 HB3 -0.28 -0.08 0.11 -0.04 2.97 2.68 2kqcA19 PRO 422 HA -0.20 0.15 0.38 -0.51 4.44 4.26 2kqcA19 PRO 422 HB2 -0.40 0.03 0.02 -0.04 2.28 1.88 2kqcA19 PRO 422 HB3 -0.31 0.04 0.12 -0.04 2.02 1.83 2kqcA19 PRO 422 HG2 -1.09 -0.01 0.04 -0.04 2.03 0.94 2kqcA19 PRO 422 HG3 -0.56 0.04 0.07 -0.04 2.03 1.54 2kqcA19 PRO 422 HD2 -0.56 0.01 0.22 -0.04 3.68 3.31 2kqcA19 PRO 422 HD3 -0.73 0.17 0.18 -0.04 3.65 3.23 2kqcA19 TYR 423 H -0.31 -0.02 -0.40 -0.55 8.29 7.01 2kqcA19 TYR 423 HA -0.02 0.13 0.46 -0.75 4.56 4.38 2kqcA19 TYR 423 HB2 0.06 -0.07 0.02 -0.04 3.06 3.03 2kqcA19 TYR 423 HB3 0.01 0.06 -0.46 -0.04 2.98 2.54 2kqcA19 TYR 423 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.09 2kqcA19 TYR 423 HE2 -0.19 -0.00 -0.02 -0.04 6.85 6.59 2kqcA19 GLY 424 H 0.16 0.01 -0.08 -0.55 8.43 7.98 2kqcA19 GLY 424 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 2kqcA19 GLY 424 HA3 0.06 0.21 0.59 -0.51 4.01 4.36 2kqcA19 PRO 425 HA 0.09 0.12 0.46 -0.51 4.44 4.59 2kqcA19 PRO 425 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 2kqcA19 PRO 425 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 2kqcA19 PRO 425 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 2kqcA19 PRO 425 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 2kqcA19 PRO 425 HD2 0.07 0.35 0.31 -0.04 3.68 4.37 2kqcA19 PRO 425 HD3 0.05 0.08 0.19 -0.04 3.65 3.94 2kqcA19 SER 426 H 0.13 0.22 -0.78 -0.55 8.46 7.48 2kqcA19 SER 426 HA 0.10 0.21 0.72 -0.75 4.49 4.77 2kqcA19 SER 426 HB2 0.11 0.11 -0.00 -0.04 3.95 4.13 2kqcA19 SER 426 HB3 0.11 -0.05 0.15 -0.04 3.93 4.10 2kqcA19 CYS 427 H 0.13 0.33 -0.46 -0.55 8.50 7.95 2kqcA19 CYS 427 HA -0.27 0.05 0.67 -0.75 4.58 4.28 2kqcA19 CYS 427 HB2 0.38 -0.10 0.04 -0.04 2.97 3.26 2kqcA19 CYS 427 HB3 0.20 0.12 0.20 -0.04 2.97 3.45 2kqcA19 TYR 428 H -0.68 0.22 0.06 -0.55 8.29 7.33 2kqcA19 TYR 428 HA -0.05 0.24 0.78 -0.75 4.56 4.77 2kqcA19 TYR 428 HB2 -0.06 -0.01 0.14 -0.04 3.06 3.10 2kqcA19 TYR 428 HB3 -0.06 0.03 -0.11 -0.04 2.98 2.81 2kqcA19 TYR 428 HD2 -0.09 0.04 -0.03 -0.04 7.15 7.02 2kqcA19 TYR 428 HE2 -0.11 0.00 -0.00 -0.04 6.85 6.70 2kqcA19 ARG 429 H -0.24 0.08 -0.26 -0.55 8.46 7.49 2kqcA19 ARG 429 HA -0.11 0.19 0.77 -0.75 4.34 4.44 2kqcA19 ARG 429 HB2 -0.20 -0.01 0.04 -0.04 1.90 1.69 2kqcA19 ARG 429 HB3 -0.47 0.00 -0.01 -0.04 1.80 1.29 2kqcA19 ARG 429 HG2 -0.13 0.03 -0.01 -0.04 1.67 1.52 2kqcA19 ARG 429 HG3 -0.25 -0.09 -0.17 -0.04 1.67 1.13 2kqcA19 ARG 429 HD2 -0.43 0.02 -0.01 -0.04 3.22 2.77 2kqcA19 ARG 429 HD3 -0.29 0.01 -0.01 -0.04 3.22 2.88 2kqcA19 LYS 430 H -0.03 0.16 0.03 -0.55 8.42 8.03 2kqcA19 LYS 430 HA 0.03 0.22 0.86 -0.75 4.32 4.67 2kqcA19 LYS 430 HB2 0.01 0.07 -0.13 -0.04 1.87 1.78 2kqcA19 LYS 430 HB3 0.01 -0.02 0.18 -0.04 1.79 1.93 2kqcA19 LYS 430 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2kqcA19 LYS 430 HG3 0.02 -0.02 -0.11 -0.04 1.46 1.31 2kqcA19 LYS 430 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2kqcA19 LYS 430 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2kqcA19 LYS 430 HE2 0.03 -0.02 -0.16 -0.04 2.99 2.80 2kqcA19 LYS 430 HE3 0.02 0.07 0.08 -0.04 2.99 3.12 2kqcA19 ASN 431 H 0.09 0.18 -0.00 -0.55 8.53 8.25 2kqcA19 ASN 431 HA 0.04 0.29 0.92 -0.75 4.76 5.25 2kqcA19 ASN 431 HB2 0.10 -0.00 0.06 -0.04 2.88 2.99 2kqcA19 ASN 431 HB3 0.11 -0.20 0.01 -0.04 2.79 2.67 2kqcA19 ASN 431 HD21 0.05 -0.07 0.05 -0.04 7.03 7.01 2kqcA19 ASN 431 HD22 0.02 0.05 0.01 -0.04 7.74 7.79 2kqcA19 PRO 432 HA 0.04 0.17 0.47 -0.51 4.44 4.61 2kqcA19 PRO 432 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 2kqcA19 PRO 432 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2kqcA19 PRO 432 HG2 0.03 -0.03 0.16 -0.04 2.03 2.15 2kqcA19 PRO 432 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 2kqcA19 PRO 432 HD2 0.05 0.06 0.26 -0.04 3.68 4.00 2kqcA19 PRO 432 HD3 0.03 0.25 0.24 -0.04 3.65 4.13 2kqcA19 GLN 433 H 0.06 0.16 0.03 -0.55 8.47 8.18 2kqcA19 GLN 433 HA 0.03 0.16 0.42 -0.75 4.36 4.20 2kqcA19 GLN 433 HB2 0.03 0.07 0.05 -0.04 2.15 2.26 2kqcA19 GLN 433 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 2kqcA19 GLN 433 HG2 0.06 0.06 -0.01 -0.04 2.40 2.47 2kqcA19 GLN 433 HG3 0.09 -0.15 0.04 -0.04 2.39 2.33 2kqcA19 GLN 433 HE21 0.05 0.04 -0.09 -0.04 6.97 6.93 2kqcA19 GLN 433 HE22 0.15 0.01 -0.15 -0.04 7.69 7.66 2kqcA19 HIS 434 H 0.18 0.00 -0.53 -0.55 8.41 7.52 2kqcA19 HIS 434 HA 0.17 0.06 0.41 -0.75 4.63 4.52 2kqcA19 HIS 434 HB2 0.10 -0.05 0.05 -0.04 3.26 3.33 2kqcA19 HIS 434 HB3 0.09 0.06 0.08 -0.04 3.20 3.39 2kqcA19 HIS 434 HD2 0.11 0.07 -0.07 -0.04 6.97 7.04 2kqcA19 HIS 434 HE1 0.08 -0.03 0.03 -0.04 7.75 7.79 2kqcA19 LYS 435 H 0.11 0.28 -0.13 -0.55 8.42 8.12 2kqcA19 LYS 435 HA -0.01 0.08 0.32 -0.75 4.32 3.96 2kqcA19 LYS 435 HB2 0.03 0.10 0.13 -0.04 1.87 2.08 2kqcA19 LYS 435 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2kqcA19 LYS 435 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2kqcA19 LYS 435 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 2kqcA19 LYS 435 HD2 0.07 0.27 0.15 -0.04 1.69 2.13 2kqcA19 LYS 435 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 2kqcA19 LYS 435 HE2 0.06 -0.04 -0.15 -0.04 2.99 2.81 2kqcA19 LYS 435 HE3 0.27 -0.20 0.03 -0.04 2.99 3.06 2kqcA19 ILE 436 H 0.00 0.08 -0.82 -0.55 8.25 6.95 2kqcA19 ILE 436 HA -0.03 0.14 0.72 -0.75 4.18 4.25 2kqcA19 ILE 436 HB -0.01 -0.04 -0.01 -0.04 1.89 1.78 2kqcA19 ILE 436 HG12 -0.04 0.02 0.13 -0.04 1.49 1.56 2kqcA19 ILE 436 HG13 -0.02 -0.06 0.01 -0.04 1.21 1.10 2kqcA19 ILE 436 HG23 -0.00 0.12 0.07 -0.04 0.93 1.07 2kqcA19 ILE 436 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 2kqcA19 GLU 437 H -0.07 0.33 -0.06 -0.55 8.60 8.26 2kqcA19 GLU 437 HA -0.27 0.13 0.82 -0.75 4.29 4.21 2kqcA19 GLU 437 HB2 -0.05 0.16 0.19 -0.04 2.09 2.35 2kqcA19 GLU 437 HB3 -0.69 -0.07 -0.01 -0.04 1.99 1.18 2kqcA19 GLU 437 HG2 -0.11 0.00 -0.06 -0.04 2.34 2.13 2kqcA19 GLU 437 HG3 -0.07 -0.09 -0.02 -0.04 2.34 2.11 2kqcA19 TYR 438 H -0.12 0.46 0.17 -0.55 8.29 8.24 2kqcA19 TYR 438 HA -0.12 0.09 0.90 -0.75 4.56 4.68 2kqcA19 TYR 438 HB2 -0.28 -0.01 0.15 -0.04 3.06 2.88 2kqcA19 TYR 438 HB3 -0.21 -0.04 -0.00 -0.04 2.98 2.69 2kqcA19 TYR 438 HD2 0.02 -0.11 -0.07 -0.04 7.15 6.95 2kqcA19 TYR 438 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2kqcA19 ARG 439 H -0.04 0.09 -0.11 -0.55 8.46 7.85 2kqcA19 ARG 439 HA 0.06 0.17 0.42 -0.75 4.34 4.23 2kqcA19 ARG 439 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 2kqcA19 ARG 439 HB3 -0.02 0.03 -0.05 -0.04 1.80 1.73 2kqcA19 ARG 439 HG2 -0.03 -0.03 -0.47 -0.04 1.67 1.10 2kqcA19 ARG 439 HG3 -0.05 -0.11 -0.38 -0.04 1.67 1.10 2kqcA19 ARG 439 HD2 -0.00 -0.03 -0.19 -0.04 3.22 2.96 2kqcA19 ARG 439 HD3 -0.01 0.04 -0.13 -0.04 3.22 3.08 2kqcA19 HIS 440 H 0.15 0.16 0.13 -0.55 8.41 8.30 2kqcA19 HIS 440 HA 0.04 0.16 0.84 -0.75 4.63 4.91 2kqcA19 HIS 440 HB2 0.03 0.00 0.06 -0.04 3.26 3.31 2kqcA19 HIS 440 HB3 0.05 0.05 0.17 -0.04 3.20 3.42 2kqcA19 HIS 440 HD2 0.13 0.04 0.08 -0.04 6.97 7.18 2kqcA19 HIS 440 HE1 -0.35 0.10 -0.06 -0.04 7.75 7.39 2kqcA19 ASN 441 H 0.04 0.11 -0.07 -0.55 8.53 8.07 2kqcA19 ASN 441 HA 0.04 0.08 0.53 -0.75 4.76 4.65 2kqcA19 ASN 441 HB2 0.04 -0.02 0.08 -0.04 2.88 2.93 2kqcA19 ASN 441 HB3 0.07 0.20 -0.16 -0.04 2.79 2.85 2kqcA19 ASN 441 HD21 0.11 -0.06 -0.25 -0.04 7.03 6.79 2kqcA19 ASN 441 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 2kqcA19 THR 442 H 0.02 0.17 0.03 -0.55 8.28 7.94 2kqcA19 THR 442 HA 0.01 0.20 0.68 -0.75 4.39 4.53 2kqcA19 THR 442 HB 0.00 0.04 0.15 -0.04 4.32 4.48 2kqcA19 THR 442 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2kqcA19 LEU 443 H 0.02 0.01 -0.50 -0.55 8.37 7.35 2kqcA19 LEU 443 HA 0.01 0.00 0.35 -0.75 4.35 3.96 2kqcA19 LEU 443 HB2 0.01 -0.04 0.06 -0.04 1.64 1.64 2kqcA19 LEU 443 HB3 0.01 0.13 -0.02 -0.04 1.64 1.71 2kqcA19 LEU 443 HG 0.01 0.03 0.08 -0.04 1.64 1.72 2kqcA19 LEU 443 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2kqcA19 LEU 443 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2kqcA19 PRO 444 HA 0.00 0.18 0.47 -0.51 4.44 4.59 2kqcA19 PRO 444 HB2 0.00 -0.28 0.11 -0.04 2.28 2.07 2kqcA19 PRO 444 HB3 0.00 0.10 0.15 -0.04 2.02 2.23 2kqcA19 PRO 444 HG2 0.00 -0.06 -0.18 -0.04 2.03 1.76 2kqcA19 PRO 444 HG3 0.00 0.10 0.15 -0.04 2.03 2.24 2kqcA19 PRO 444 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2kqcA19 PRO 444 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 2kqcA19 VAL 445 H 0.00 0.13 0.04 -0.55 8.24 7.87 2kqcA19 VAL 445 HA 0.00 0.24 0.78 -0.75 4.13 4.41 2kqcA19 VAL 445 HB 0.00 -0.03 0.13 -0.04 2.12 2.19 2kqcA19 VAL 445 HG13 0.00 0.00 0.11 -0.04 0.97 1.04 2kqcA19 VAL 445 HG23 0.00 0.06 -0.18 -0.04 0.95 0.80 2kqcA19 ARG 446 H 0.00 0.10 -0.38 -0.55 8.46 7.64 2kqcA19 ARG 446 HA 0.00 0.11 0.42 -0.75 4.34 4.12 2kqcA19 ARG 446 HB2 0.00 0.26 0.05 -0.04 1.90 2.17 2kqcA19 ARG 446 HB3 0.00 -0.13 -0.15 -0.04 1.80 1.48 2kqcA19 ARG 446 HG2 0.00 -0.03 -0.12 -0.04 1.67 1.48 2kqcA19 ARG 446 HG3 0.00 -0.03 -0.07 -0.04 1.67 1.53 2kqcA19 ARG 446 HD2 0.00 0.07 0.04 -0.04 3.22 3.28 2kqcA19 ARG 446 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2kqcA19 ASN 447 H 0.00 0.12 0.02 -0.55 8.53 8.13 2kqcA19 ASN 447 HA 0.00 0.12 0.79 -0.75 4.76 4.91 2kqcA19 ASN 447 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 2kqcA19 ASN 447 HB3 0.00 0.04 0.25 -0.04 2.79 3.05 2kqcA19 ASN 447 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2kqcA19 ASN 447 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2kqcA19 VAL 448 H 0.00 0.26 -0.08 -0.55 8.24 7.88 2kqcA19 VAL 448 HA 0.01 0.22 0.75 -0.75 4.13 4.35 2kqcA19 VAL 448 HB 0.01 0.00 -0.31 -0.04 2.12 1.78 2kqcA19 VAL 448 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2kqcA19 VAL 448 HG23 0.01 0.02 0.09 -0.04 0.95 1.02 2kqcA19 LEU 449 H 0.00 0.03 -0.08 -0.55 8.37 7.77 2kqcA19 LEU 449 HA 0.00 0.12 0.43 -0.75 4.35 4.15 2kqcA19 LEU 449 HB2 0.00 -0.12 -0.43 -0.04 1.64 1.06 2kqcA19 LEU 449 HB3 0.00 -0.03 -0.13 -0.04 1.64 1.44 2kqcA19 LEU 449 HG 0.00 0.20 0.31 -0.04 1.64 2.11 2kqcA19 LEU 449 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2kqcA19 LEU 449 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2kqcA19 ASP 450 H 0.00 0.02 0.09 -0.55 8.40 7.97 2kqcA19 ASP 450 HA 0.00 -0.01 0.39 -0.75 4.63 4.26 2kqcA19 ASP 450 HB2 0.00 -0.14 -0.29 -0.04 2.71 2.23 2kqcA19 ASP 450 HB3 0.00 0.16 0.20 -0.04 2.70 3.02 2kqcA19 GLU 451 H 0.00 0.04 0.00 -0.55 8.60 8.10 2kqcA19 GLU 451 HA 0.00 0.31 0.69 -0.75 4.29 4.53 2kqcA19 GLU 451 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2kqcA19 GLU 451 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2kqcA19 GLU 451 HG2 0.00 0.08 -0.15 -0.04 2.34 2.23 2kqcA19 GLU 451 HG3 0.00 -0.10 -0.71 -0.04 2.34 1.50