============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suyC1 ALA 401 HA 0.00 0.02 0.19 -0.75 4.34 3.79 1suyC1 ALA 401 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 1suyC1 MET 402 H 0.00 0.22 -0.02 -0.55 8.47 8.12 1suyC1 MET 402 HA 0.00 0.03 0.34 -0.75 4.52 4.14 1suyC1 MET 402 HB2 0.00 -0.11 0.05 -0.04 2.15 2.05 1suyC1 MET 402 HB3 0.00 0.05 0.29 -0.04 2.03 2.33 1suyC1 MET 402 HG2 0.00 -0.26 -1.51 -0.04 2.63 0.82 1suyC1 MET 402 HG3 0.00 -0.13 -0.27 -0.04 2.56 2.12 1suyC1 MET 402 HE3 0.00 -0.10 0.02 -0.04 2.10 1.98 1suyC1 ALA 403 H 0.00 0.19 -0.22 -0.55 8.40 7.82 1suyC1 ALA 403 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1suyC1 ALA 403 HB3 0.00 -0.01 0.23 -0.04 1.41 1.59 1suyC1 GLY 404 H 0.00 0.24 -0.28 -0.55 8.43 7.84 1suyC1 GLY 404 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 1suyC1 GLY 404 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1suyC1 ILE 405 H 0.00 0.51 0.43 -0.55 8.25 8.65 1suyC1 ILE 405 HA 0.00 0.06 0.53 -0.75 4.18 4.01 1suyC1 ILE 405 HB 0.00 0.04 0.21 -0.04 1.89 2.10 1suyC1 ILE 405 HG12 0.00 0.02 -0.04 -0.04 1.49 1.42 1suyC1 ILE 405 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 1suyC1 ILE 405 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 1suyC1 ILE 405 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1suyC1 ILE 406 H 0.00 0.27 0.19 -0.55 8.25 8.17 1suyC1 ILE 406 HA 0.00 -0.07 0.33 -0.75 4.18 3.69 1suyC1 ILE 406 HB 0.00 0.01 0.12 -0.04 1.89 1.98 1suyC1 ILE 406 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1suyC1 ILE 406 HG13 0.00 0.18 0.10 -0.04 1.21 1.44 1suyC1 ILE 406 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1suyC1 ILE 406 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1suyC1 SER 407 H 0.00 0.04 0.15 -0.55 8.46 8.10 1suyC1 SER 407 HA 0.00 0.23 0.89 -0.75 4.49 4.86 1suyC1 SER 407 HB2 0.00 0.15 0.07 -0.04 3.95 4.13 1suyC1 SER 407 HB3 0.00 -0.23 0.22 -0.04 3.93 3.88 1suyC1 GLY 408 H 0.00 0.14 0.10 -0.55 8.43 8.12 1suyC1 GLY 408 HA2 0.00 0.01 0.37 -0.51 4.01 3.89 1suyC1 GLY 408 HA3 0.00 0.20 0.69 -0.51 4.01 4.39 1suyC1 THR 409 H 0.00 0.20 -0.50 -0.55 8.28 7.44 1suyC1 THR 409 HA 0.00 0.02 0.21 -0.75 4.39 3.87 1suyC1 THR 409 HB 0.00 -0.04 0.18 -0.04 4.32 4.41 1suyC1 THR 409 HG23 0.00 -0.28 -0.72 -0.04 1.22 0.18 1suyC1 PRO 410 HA 0.00 -0.03 0.29 -0.51 4.44 4.19 1suyC1 PRO 410 HB2 0.00 0.04 -0.03 -0.04 2.28 2.26 1suyC1 PRO 410 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1suyC1 PRO 410 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1suyC1 PRO 410 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1suyC1 PRO 410 HD2 0.00 0.07 0.07 -0.04 3.68 3.78 1suyC1 PRO 410 HD3 0.00 0.17 0.06 -0.04 3.65 3.84 1suyC1 THR 411 H 0.00 0.06 0.15 -0.55 8.28 7.94 1suyC1 THR 411 HA 0.00 -0.01 0.36 -0.75 4.39 3.98 1suyC1 THR 411 HB 0.00 0.15 0.27 -0.04 4.32 4.69 1suyC1 THR 411 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1suyC1 ARG 412 H 0.00 -0.11 0.05 -0.55 8.46 7.84 1suyC1 ARG 412 HA 0.00 0.20 0.89 -0.75 4.34 4.68 1suyC1 ARG 412 HB2 0.00 -0.08 0.02 -0.04 1.90 1.80 1suyC1 ARG 412 HB3 0.00 0.40 -0.12 -0.04 1.80 2.04 1suyC1 ARG 412 HG2 0.00 0.12 -0.09 -0.04 1.67 1.65 1suyC1 ARG 412 HG3 0.00 -0.32 0.11 -0.04 1.67 1.42 1suyC1 ARG 412 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 1suyC1 ARG 412 HD3 0.00 -0.08 -0.10 -0.04 3.22 3.00 1suyC1 ILE 413 H 0.00 -0.01 0.14 -0.55 8.25 7.84 1suyC1 ILE 413 HA 0.00 0.18 0.84 -0.75 4.18 4.45 1suyC1 ILE 413 HB 0.00 0.03 0.01 -0.04 1.89 1.89 1suyC1 ILE 413 HG12 0.00 -0.01 -0.11 -0.04 1.49 1.33 1suyC1 ILE 413 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 1suyC1 ILE 413 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1suyC1 ILE 413 HD13 0.00 0.01 -0.01 -0.04 0.88 0.83 1suyC1 SER 414 H 0.00 0.18 0.11 -0.55 8.46 8.20 1suyC1 SER 414 HA 0.00 0.12 0.69 -0.75 4.49 4.54 1suyC1 SER 414 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 1suyC1 SER 414 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 1suyC1 VAL 415 H 0.00 0.25 0.20 -0.55 8.24 8.14 1suyC1 VAL 415 HA 0.00 0.09 0.90 -0.75 4.13 4.36 1suyC1 VAL 415 HB 0.00 0.07 0.08 -0.04 2.12 2.23 1suyC1 VAL 415 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1suyC1 VAL 415 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1suyC1 ASP 416 H 0.00 0.03 0.17 -0.55 8.40 8.05 1suyC1 ASP 416 HA 0.00 0.25 0.83 -0.75 4.63 4.95 1suyC1 ASP 416 HB2 0.00 0.06 0.00 -0.04 2.71 2.73 1suyC1 ASP 416 HB3 0.00 -0.05 -0.02 -0.04 2.70 2.59 1suyC1 GLU 417 H 0.00 0.13 0.12 -0.55 8.60 8.31 1suyC1 GLU 417 HA 0.00 0.13 0.33 -0.75 4.29 4.00 1suyC1 GLU 417 HB2 0.00 0.01 0.20 -0.04 2.09 2.26 1suyC1 GLU 417 HB3 0.00 -0.23 0.24 -0.04 1.99 1.96 1suyC1 GLU 417 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1suyC1 GLU 417 HG3 0.00 0.02 0.09 -0.04 2.34 2.41 1suyC1 LYS 418 H 0.00 0.08 0.04 -0.55 8.42 7.99 1suyC1 LYS 418 HA 0.00 0.08 0.30 -0.75 4.32 3.95 1suyC1 LYS 418 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1suyC1 LYS 418 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 1suyC1 LYS 418 HG2 0.00 0.00 -0.59 -0.04 1.46 0.83 1suyC1 LYS 418 HG3 0.00 0.04 0.00 -0.04 1.46 1.46 1suyC1 LYS 418 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1suyC1 LYS 418 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1suyC1 LYS 418 HE2 0.00 -0.02 -0.23 -0.04 2.99 2.70 1suyC1 LYS 418 HE3 0.00 -0.07 -0.13 -0.04 2.99 2.75 1suyC1 THR 419 H 0.00 -0.10 -2.31 -0.55 8.28 5.33 1suyC1 THR 419 HA 0.00 -0.38 0.31 -0.75 4.39 3.57 1suyC1 THR 419 HB 0.00 0.29 0.18 -0.04 4.32 4.75 1suyC1 THR 419 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1suyC1 GLU 420 H 0.00 0.00 0.09 -0.55 8.60 8.14 1suyC1 GLU 420 HA 0.00 -0.10 0.34 -0.75 4.29 3.78 1suyC1 GLU 420 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 1suyC1 GLU 420 HB3 0.00 0.03 0.05 -0.04 1.99 2.02 1suyC1 GLU 420 HG2 0.00 0.04 0.04 -0.04 2.34 2.37 1suyC1 GLU 420 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 1suyC1 LEU 421 H 0.00 -0.06 0.12 -0.55 8.37 7.89 1suyC1 LEU 421 HA 0.00 0.23 0.62 -0.75 4.35 4.44 1suyC1 LEU 421 HB2 0.00 0.18 -0.16 -0.04 1.64 1.62 1suyC1 LEU 421 HB3 0.00 -0.50 0.29 -0.04 1.64 1.39 1suyC1 LEU 421 HG 0.00 0.32 0.19 -0.04 1.64 2.11 1suyC1 LEU 421 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1suyC1 LEU 421 HD23 0.00 -0.03 0.07 -0.04 0.89 0.89 1suyC1 ALA 422 H 0.00 0.26 0.16 -0.55 8.40 8.27 1suyC1 ALA 422 HA 0.00 0.16 0.47 -0.75 4.34 4.22 1suyC1 ALA 422 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 1suyC1 ARG 423 H 0.00 0.00 -0.65 -0.55 8.46 7.26 1suyC1 ARG 423 HA 0.00 0.07 0.31 -0.75 4.34 3.97 1suyC1 ARG 423 HB2 0.00 0.06 0.08 -0.04 1.90 2.00 1suyC1 ARG 423 HB3 0.00 -0.11 0.06 -0.04 1.80 1.70 1suyC1 ARG 423 HG2 0.00 0.15 -0.59 -0.04 1.67 1.19 1suyC1 ARG 423 HG3 0.00 0.03 -0.17 -0.04 1.67 1.49 1suyC1 ARG 423 HD2 0.00 -0.31 0.06 -0.04 3.22 2.92 1suyC1 ARG 423 HD3 0.00 0.12 -0.03 -0.04 3.22 3.27 1suyC1 ILE 424 H 0.00 0.09 -1.05 -0.55 8.25 6.75 1suyC1 ILE 424 HA 0.00 0.09 0.43 -0.75 4.18 3.95 1suyC1 ILE 424 HB 0.00 -0.03 0.17 -0.04 1.89 1.99 1suyC1 ILE 424 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1suyC1 ILE 424 HG13 0.00 0.01 -0.41 -0.04 1.21 0.77 1suyC1 ILE 424 HG23 0.00 -0.00 -0.00 -0.04 0.93 0.88 1suyC1 ILE 424 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1suyC1 ALA 425 H 0.00 0.34 -0.73 -0.55 8.40 7.47 1suyC1 ALA 425 HA 0.00 0.04 0.38 -0.75 4.34 4.00 1suyC1 ALA 425 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.32 1suyC1 LYS 426 H 0.00 3.54 1.80 -0.55 8.42 13.20 1suyC1 LYS 426 HA 0.00 0.02 0.38 -0.75 4.32 3.97 1suyC1 LYS 426 HB2 0.00 -0.00 -0.29 -0.04 1.87 1.54 1suyC1 LYS 426 HB3 0.00 -0.07 0.42 -0.04 1.79 2.09 1suyC1 LYS 426 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1suyC1 LYS 426 HG3 0.00 -0.01 0.18 -0.04 1.46 1.58 1suyC1 LYS 426 HD2 0.00 0.03 0.08 -0.04 1.69 1.75 1suyC1 LYS 426 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1suyC1 LYS 426 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1suyC1 LYS 426 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1suyC1 GLY 427 H 0.00 0.10 -0.05 -0.55 8.43 7.93 1suyC1 GLY 427 HA2 0.00 0.02 0.23 -0.51 4.01 3.75 1suyC1 GLY 427 HA3 0.00 0.14 0.44 -0.51 4.01 4.08 1suyC1 MET 428 H 0.00 0.07 -0.51 -0.55 8.47 7.48 1suyC1 MET 428 HA 0.00 0.20 0.63 -0.75 4.52 4.59 1suyC1 MET 428 HB2 0.00 0.06 0.05 -0.04 2.15 2.22 1suyC1 MET 428 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.96 1suyC1 MET 428 HG2 0.00 0.04 -0.06 -0.04 2.63 2.56 1suyC1 MET 428 HG3 0.00 0.08 -0.08 -0.04 2.56 2.51 1suyC1 MET 428 HE3 0.00 0.01 0.03 -0.04 2.10 2.09 1suyC1 GLN 429 H 0.00 0.06 -0.06 -0.55 8.47 7.92 1suyC1 GLN 429 HA 0.00 0.09 0.32 -0.75 4.36 4.01 1suyC1 GLN 429 HB2 0.00 0.01 0.13 -0.04 2.15 2.24 1suyC1 GLN 429 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1suyC1 GLN 429 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1suyC1 GLN 429 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1suyC1 GLN 429 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 1suyC1 GLN 429 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1suyC1 ASP 430 H 0.00 1.20 -0.00 -0.55 8.40 9.05 1suyC1 ASP 430 HA 0.00 0.16 0.74 -0.75 4.63 4.78 1suyC1 ASP 430 HB2 0.00 0.07 -0.17 -0.04 2.71 2.57 1suyC1 ASP 430 HB3 0.00 0.01 -0.09 -0.04 2.70 2.58 1suyC1 LEU 431 H 0.00 0.15 0.18 -0.55 8.37 8.15 1suyC1 LEU 431 HA 0.00 0.04 0.33 -0.75 4.35 3.97 1suyC1 LEU 431 HB2 0.00 0.04 0.20 -0.04 1.64 1.84 1suyC1 LEU 431 HB3 0.00 -0.01 0.23 -0.04 1.64 1.82 1suyC1 LEU 431 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1suyC1 LEU 431 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 1suyC1 LEU 431 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 1suyC1 GLU 432 H 0.00 0.35 0.33 -0.55 8.60 8.73 1suyC1 GLU 432 HA 0.00 -0.03 0.33 -0.75 4.29 3.83 1suyC1 GLU 432 HB2 0.00 -0.29 0.03 -0.04 2.09 1.79 1suyC1 GLU 432 HB3 0.00 -0.09 0.17 -0.04 1.99 2.03 1suyC1 GLU 432 HG2 0.00 -12.38 5.05 -0.04 2.34 -5.04 1suyC1 GLU 432 HG3 0.00 -0.60 -0.48 -0.04 2.34 1.22 1suyC1 SER 433 H 0.00 0.08 -0.04 -0.55 8.46 7.95 1suyC1 SER 433 HA 0.00 -0.07 0.33 -0.75 4.49 4.00 1suyC1 SER 433 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1suyC1 SER 433 HB3 0.00 0.09 -0.10 -0.04 3.93 3.88 1suyC1 GLU 434 H 0.00 0.00 0.08 -0.55 8.60 8.13 1suyC1 GLU 434 HA 0.00 0.29 0.77 -0.75 4.29 4.60 1suyC1 GLU 434 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1suyC1 GLU 434 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 1suyC1 GLU 434 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1suyC1 GLU 434 HG3 0.00 0.06 -0.05 -0.04 2.34 2.30