============================================================================= 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 ============================================================================= 1wbrA3 GLN 403 H 0.00 0.02 0.08 -0.55 8.47 8.03 1wbrA3 GLN 403 HA 0.00 -0.02 0.19 -0.75 4.36 3.78 1wbrA3 GLN 403 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1wbrA3 GLN 403 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 1wbrA3 GLN 403 HG2 0.00 0.00 -0.05 -0.04 2.40 2.31 1wbrA3 GLN 403 HG3 0.00 0.01 0.03 -0.04 2.39 2.38 1wbrA3 GLN 403 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1wbrA3 GLN 403 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 1wbrA3 ALA 404 H 0.00 -0.01 0.07 -0.55 8.40 7.92 1wbrA3 ALA 404 HA 0.00 0.09 0.48 -0.75 4.34 4.16 1wbrA3 ALA 404 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1wbrA3 GLU 405 H 0.00 0.13 0.14 -0.55 8.60 8.33 1wbrA3 GLU 405 HA 0.00 0.11 0.47 -0.75 4.29 4.12 1wbrA3 GLU 405 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 1wbrA3 GLU 405 HB3 0.00 0.07 0.12 -0.04 1.99 2.13 1wbrA3 GLU 405 HG2 0.00 -0.13 0.21 -0.04 2.34 2.38 1wbrA3 GLU 405 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 1wbrA3 ARG 406 H 0.00 0.22 0.18 -0.55 8.46 8.30 1wbrA3 ARG 406 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 1wbrA3 ARG 406 HB2 0.00 0.06 0.20 -0.04 1.90 2.12 1wbrA3 ARG 406 HB3 0.00 -0.02 0.20 -0.04 1.80 1.94 1wbrA3 ARG 406 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 1wbrA3 ARG 406 HG3 0.00 -0.08 0.06 -0.04 1.67 1.62 1wbrA3 ARG 406 HD2 0.00 0.14 0.10 -0.04 3.22 3.41 1wbrA3 ARG 406 HD3 0.00 0.02 0.05 -0.04 3.22 3.25 1wbrA3 MET 407 H 0.00 0.64 0.45 -0.55 8.47 9.02 1wbrA3 MET 407 HA 0.00 0.18 0.71 -0.75 4.52 4.66 1wbrA3 MET 407 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1wbrA3 MET 407 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 1wbrA3 MET 407 HG2 0.00 0.01 0.05 -0.04 2.63 2.65 1wbrA3 MET 407 HG3 0.00 0.34 0.19 -0.04 2.56 3.05 1wbrA3 MET 407 HE3 0.00 -0.01 0.09 -0.04 2.10 2.14 1wbrA3 SER 408 H 0.00 0.10 0.10 -0.55 8.46 8.11 1wbrA3 SER 408 HA 0.00 0.18 0.55 -0.75 4.49 4.47 1wbrA3 SER 408 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 1wbrA3 SER 408 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1wbrA3 GLN 409 H 0.00 -0.04 -0.27 -0.55 8.47 7.62 1wbrA3 GLN 409 HA 0.00 0.09 0.30 -0.75 4.36 3.99 1wbrA3 GLN 409 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1wbrA3 GLN 409 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1wbrA3 GLN 409 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1wbrA3 GLN 409 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 1wbrA3 GLN 409 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1wbrA3 GLN 409 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 1wbrA3 ILE 410 H 0.00 0.14 -0.54 -0.55 8.25 7.30 1wbrA3 ILE 410 HA 0.00 0.11 0.50 -0.75 4.18 4.04 1wbrA3 ILE 410 HB 0.00 0.06 0.06 -0.04 1.89 1.96 1wbrA3 ILE 410 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.40 1wbrA3 ILE 410 HG13 0.00 0.20 0.07 -0.04 1.21 1.44 1wbrA3 ILE 410 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.85 1wbrA3 ILE 410 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1wbrA3 LYS 411 H 0.00 0.21 -0.22 -0.55 8.42 7.85 1wbrA3 LYS 411 HA 0.00 0.14 0.67 -0.75 4.32 4.37 1wbrA3 LYS 411 HB2 0.00 0.13 0.17 -0.04 1.87 2.13 1wbrA3 LYS 411 HB3 0.00 -0.08 0.23 -0.04 1.79 1.90 1wbrA3 LYS 411 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1wbrA3 LYS 411 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1wbrA3 LYS 411 HD2 0.00 -0.07 -0.37 -0.04 1.69 1.21 1wbrA3 LYS 411 HD3 0.00 0.08 0.00 -0.04 1.68 1.72 1wbrA3 LYS 411 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1wbrA3 LYS 411 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1wbrA3 ARG 412 H 0.00 0.36 -0.66 -0.55 8.46 7.61 1wbrA3 ARG 412 HA 0.00 0.02 0.41 -0.75 4.34 4.01 1wbrA3 ARG 412 HB2 0.00 0.08 0.06 -0.04 1.90 2.00 1wbrA3 ARG 412 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 1wbrA3 ARG 412 HG2 0.00 -0.06 -0.18 -0.04 1.67 1.39 1wbrA3 ARG 412 HG3 0.00 0.07 0.15 -0.04 1.67 1.85 1wbrA3 ARG 412 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1wbrA3 ARG 412 HD3 0.00 -0.09 -0.06 -0.04 3.22 3.03 1wbrA3 LEU 413 H 0.00 0.17 -0.31 -0.55 8.37 7.68 1wbrA3 LEU 413 HA 0.00 0.08 0.34 -0.75 4.35 4.01 1wbrA3 LEU 413 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 1wbrA3 LEU 413 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 1wbrA3 LEU 413 HG 0.00 0.05 0.09 -0.04 1.64 1.74 1wbrA3 LEU 413 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1wbrA3 LEU 413 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1wbrA3 LEU 414 H 0.00 0.17 -0.48 -0.55 8.37 7.52 1wbrA3 LEU 414 HA 0.00 0.12 0.57 -0.75 4.35 4.28 1wbrA3 LEU 414 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 1wbrA3 LEU 414 HB3 0.00 0.03 -0.03 -0.04 1.64 1.60 1wbrA3 LEU 414 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 1wbrA3 LEU 414 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1wbrA3 LEU 414 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1wbrA3 SER 415 H 0.00 0.56 0.12 -0.55 8.46 8.59 1wbrA3 SER 415 HA 0.00 0.02 0.36 -0.75 4.49 4.12 1wbrA3 SER 415 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 1wbrA3 SER 415 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1wbrA3 GLU 416 H 0.00 0.54 -0.36 -0.55 8.60 8.23 1wbrA3 GLU 416 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 1wbrA3 GLU 416 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1wbrA3 GLU 416 HB3 0.00 0.10 -0.04 -0.04 1.99 2.01 1wbrA3 GLU 416 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1wbrA3 GLU 416 HG3 0.00 0.01 -0.02 -0.04 2.34 2.28 1wbrA3 LYS 417 H 0.00 0.40 -0.52 -0.55 8.42 7.75 1wbrA3 LYS 417 HA 0.00 0.13 0.73 -0.75 4.32 4.43 1wbrA3 LYS 417 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 1wbrA3 LYS 417 HB3 0.00 -0.02 0.18 -0.04 1.79 1.90 1wbrA3 LYS 417 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1wbrA3 LYS 417 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1wbrA3 LYS 417 HD2 0.00 0.04 0.09 -0.04 1.69 1.78 1wbrA3 LYS 417 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1wbrA3 LYS 417 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1wbrA3 LYS 417 HE3 0.00 0.02 0.09 -0.04 2.99 3.06 1wbrA3 LYS 418 H 0.00 0.54 -0.44 -0.55 8.42 7.97 1wbrA3 LYS 418 HA 0.00 0.05 0.86 -0.75 4.32 4.48 1wbrA3 LYS 418 HB2 0.00 0.04 -0.09 -0.04 1.87 1.77 1wbrA3 LYS 418 HB3 0.00 0.02 0.22 -0.04 1.79 1.98 1wbrA3 LYS 418 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1wbrA3 LYS 418 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.33 1wbrA3 LYS 418 HD2 0.00 0.04 -0.54 -0.04 1.69 1.15 1wbrA3 LYS 418 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 1wbrA3 LYS 418 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1wbrA3 LYS 418 HE3 0.00 0.09 0.06 -0.04 2.99 3.10 1wbrA3 THR 419 H 0.00 0.12 -0.06 -0.55 8.28 7.79 1wbrA3 THR 419 HA 0.00 0.02 0.16 -0.75 4.39 3.82 1wbrA3 THR 419 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 1wbrA3 THR 419 HG23 0.00 -0.03 -0.12 -0.04 1.22 1.03