============================================================================= 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 ============================================================================= 1wbrA28 GLN 403 H 0.00 0.02 0.12 -0.55 8.47 8.07 1wbrA28 GLN 403 HA 0.00 0.01 0.20 -0.75 4.36 3.81 1wbrA28 GLN 403 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 1wbrA28 GLN 403 HB3 0.00 0.01 -0.03 -0.04 2.02 1.96 1wbrA28 GLN 403 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 1wbrA28 GLN 403 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 1wbrA28 GLN 403 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1wbrA28 GLN 403 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1wbrA28 ALA 404 H 0.00 -0.02 0.12 -0.55 8.40 7.96 1wbrA28 ALA 404 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1wbrA28 ALA 404 HB3 0.00 -0.02 0.10 -0.04 1.41 1.44 1wbrA28 GLU 405 H 0.00 0.19 0.10 -0.55 8.60 8.35 1wbrA28 GLU 405 HA 0.00 0.18 0.49 -0.75 4.29 4.21 1wbrA28 GLU 405 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 1wbrA28 GLU 405 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 1wbrA28 GLU 405 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1wbrA28 GLU 405 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 1wbrA28 ARG 406 H 0.00 0.05 -0.91 -0.55 8.46 7.05 1wbrA28 ARG 406 HA 0.00 0.27 0.73 -0.75 4.34 4.59 1wbrA28 ARG 406 HB2 0.00 -0.06 -0.01 -0.04 1.90 1.79 1wbrA28 ARG 406 HB3 0.00 0.00 0.03 -0.04 1.80 1.80 1wbrA28 ARG 406 HG2 0.00 0.03 -0.03 -0.04 1.67 1.62 1wbrA28 ARG 406 HG3 0.00 0.06 0.02 -0.04 1.67 1.71 1wbrA28 ARG 406 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1wbrA28 ARG 406 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1wbrA28 MET 407 H 0.00 0.11 0.07 -0.55 8.47 8.10 1wbrA28 MET 407 HA 0.00 0.11 0.44 -0.75 4.52 4.31 1wbrA28 MET 407 HB2 0.00 0.03 0.11 -0.04 2.15 2.24 1wbrA28 MET 407 HB3 0.00 0.07 0.04 -0.04 2.03 2.10 1wbrA28 MET 407 HG2 0.00 0.06 0.05 -0.04 2.63 2.70 1wbrA28 MET 407 HG3 0.00 0.04 0.05 -0.04 2.56 2.61 1wbrA28 MET 407 HE3 0.00 0.02 0.11 -0.04 2.10 2.18 1wbrA28 SER 408 H 0.00 0.13 -0.32 -0.55 8.46 7.72 1wbrA28 SER 408 HA 0.00 0.12 0.42 -0.75 4.49 4.28 1wbrA28 SER 408 HB2 0.00 0.02 -0.02 -0.04 3.95 3.92 1wbrA28 SER 408 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 1wbrA28 GLN 409 H 0.00 0.24 -0.88 -0.55 8.47 7.28 1wbrA28 GLN 409 HA 0.00 0.17 0.60 -0.75 4.36 4.38 1wbrA28 GLN 409 HB2 0.00 0.20 -0.02 -0.04 2.15 2.29 1wbrA28 GLN 409 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 1wbrA28 GLN 409 HG2 0.00 -0.01 0.16 -0.04 2.40 2.51 1wbrA28 GLN 409 HG3 0.00 -0.00 0.07 -0.04 2.39 2.42 1wbrA28 GLN 409 HE21 0.00 0.01 0.04 -0.04 6.97 6.97 1wbrA28 GLN 409 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.61 1wbrA28 ILE 410 H 0.00 0.17 -0.23 -0.55 8.25 7.64 1wbrA28 ILE 410 HA 0.00 0.19 0.78 -0.75 4.18 4.39 1wbrA28 ILE 410 HB 0.00 -0.00 0.11 -0.04 1.89 1.95 1wbrA28 ILE 410 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 1wbrA28 ILE 410 HG13 0.00 0.11 0.17 -0.04 1.21 1.44 1wbrA28 ILE 410 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 1wbrA28 ILE 410 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1wbrA28 LYS 411 H 0.00 0.27 0.03 -0.55 8.42 8.16 1wbrA28 LYS 411 HA 0.00 0.17 0.63 -0.75 4.32 4.36 1wbrA28 LYS 411 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 1wbrA28 LYS 411 HB3 0.00 -0.03 0.19 -0.04 1.79 1.91 1wbrA28 LYS 411 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 1wbrA28 LYS 411 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 1wbrA28 LYS 411 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 1wbrA28 LYS 411 HD3 0.00 -0.07 0.08 -0.04 1.68 1.66 1wbrA28 LYS 411 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1wbrA28 LYS 411 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1wbrA28 ARG 412 H 0.00 0.32 -0.89 -0.55 8.46 7.34 1wbrA28 ARG 412 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1wbrA28 ARG 412 HB2 0.00 0.03 -0.08 -0.04 1.90 1.80 1wbrA28 ARG 412 HB3 0.00 0.12 0.06 -0.04 1.80 1.93 1wbrA28 ARG 412 HG2 0.00 0.30 -0.00 -0.04 1.67 1.92 1wbrA28 ARG 412 HG3 0.00 0.06 -0.48 -0.04 1.67 1.21 1wbrA28 ARG 412 HD2 0.00 0.14 0.12 -0.04 3.22 3.44 1wbrA28 ARG 412 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1wbrA28 LEU 413 H 0.00 0.14 -0.33 -0.55 8.37 7.63 1wbrA28 LEU 413 HA 0.00 0.10 0.36 -0.75 4.35 4.05 1wbrA28 LEU 413 HB2 0.00 0.01 -0.06 -0.04 1.64 1.54 1wbrA28 LEU 413 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 1wbrA28 LEU 413 HG 0.00 0.02 0.08 -0.04 1.64 1.70 1wbrA28 LEU 413 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1wbrA28 LEU 413 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1wbrA28 LEU 414 H 0.00 0.12 -0.52 -0.55 8.37 7.42 1wbrA28 LEU 414 HA 0.00 0.12 0.61 -0.75 4.35 4.33 1wbrA28 LEU 414 HB2 0.00 -0.08 0.11 -0.04 1.64 1.63 1wbrA28 LEU 414 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1wbrA28 LEU 414 HG 0.00 -0.03 0.00 -0.04 1.64 1.57 1wbrA28 LEU 414 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1wbrA28 LEU 414 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.73 1wbrA28 SER 415 H 0.00 0.44 0.10 -0.55 8.46 8.45 1wbrA28 SER 415 HA 0.00 0.10 0.57 -0.75 4.49 4.41 1wbrA28 SER 415 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1wbrA28 SER 415 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 1wbrA28 GLU 416 H 0.00 0.46 -0.21 -0.55 8.60 8.30 1wbrA28 GLU 416 HA 0.00 0.05 0.28 -0.75 4.29 3.87 1wbrA28 GLU 416 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 1wbrA28 GLU 416 HB3 0.00 0.05 -0.06 -0.04 1.99 1.95 1wbrA28 GLU 416 HG2 0.00 0.03 -0.62 -0.04 2.34 1.72 1wbrA28 GLU 416 HG3 0.00 0.07 -0.02 -0.04 2.34 2.35 1wbrA28 LYS 417 H 0.00 0.06 -0.20 -0.55 8.42 7.73 1wbrA28 LYS 417 HA 0.00 0.16 0.82 -0.75 4.32 4.55 1wbrA28 LYS 417 HB2 0.00 0.20 -0.20 -0.04 1.87 1.83 1wbrA28 LYS 417 HB3 0.00 -0.07 -0.10 -0.04 1.79 1.58 1wbrA28 LYS 417 HG2 0.00 -0.11 0.06 -0.04 1.46 1.37 1wbrA28 LYS 417 HG3 0.00 0.06 0.15 -0.04 1.46 1.62 1wbrA28 LYS 417 HD2 0.00 -0.07 0.02 -0.04 1.69 1.59 1wbrA28 LYS 417 HD3 0.00 0.14 -0.01 -0.04 1.68 1.77 1wbrA28 LYS 417 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.85 1wbrA28 LYS 417 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 1wbrA28 LYS 418 H 0.00 0.05 0.10 -0.55 8.42 8.02 1wbrA28 LYS 418 HA 0.00 -0.04 0.30 -0.75 4.32 3.83 1wbrA28 LYS 418 HB2 0.00 -0.02 -0.50 -0.04 1.87 1.31 1wbrA28 LYS 418 HB3 0.00 0.13 0.12 -0.04 1.79 2.00 1wbrA28 LYS 418 HG2 0.00 -0.07 0.10 -0.04 1.46 1.45 1wbrA28 LYS 418 HG3 0.00 -0.01 0.01 -0.04 1.46 1.41 1wbrA28 LYS 418 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1wbrA28 LYS 418 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1wbrA28 LYS 418 HE2 0.00 0.15 -0.15 -0.04 2.99 2.95 1wbrA28 LYS 418 HE3 0.00 -0.04 -0.15 -0.04 2.99 2.75 1wbrA28 THR 419 H 0.00 0.02 0.05 -0.55 8.28 7.80 1wbrA28 THR 419 HA 0.00 0.24 0.58 -0.75 4.39 4.46 1wbrA28 THR 419 HB 0.00 0.04 0.04 -0.04 4.32 4.36 1wbrA28 THR 419 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07