============================================================================= 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 ============================================================================= 1wbrA20 GLN 403 H 0.00 0.03 0.13 -0.55 8.47 8.08 1wbrA20 GLN 403 HA 0.00 0.01 0.19 -0.75 4.36 3.80 1wbrA20 GLN 403 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 1wbrA20 GLN 403 HB3 0.00 -0.10 0.08 -0.04 2.02 1.97 1wbrA20 GLN 403 HG2 0.00 0.02 0.01 -0.04 2.40 2.38 1wbrA20 GLN 403 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 1wbrA20 GLN 403 HE21 0.00 0.01 -0.21 -0.04 6.97 6.73 1wbrA20 GLN 403 HE22 0.00 -0.03 -0.16 -0.04 7.69 7.45 1wbrA20 ALA 404 H 0.00 -0.01 0.12 -0.55 8.40 7.96 1wbrA20 ALA 404 HA 0.00 0.12 0.44 -0.75 4.34 4.14 1wbrA20 ALA 404 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 1wbrA20 GLU 405 H 0.00 0.20 0.09 -0.55 8.60 8.34 1wbrA20 GLU 405 HA 0.00 0.15 0.48 -0.75 4.29 4.17 1wbrA20 GLU 405 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1wbrA20 GLU 405 HB3 0.00 0.02 0.18 -0.04 1.99 2.16 1wbrA20 GLU 405 HG2 0.00 0.04 -0.02 -0.04 2.34 2.31 1wbrA20 GLU 405 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1wbrA20 ARG 406 H 0.00 0.20 -0.88 -0.55 8.46 7.23 1wbrA20 ARG 406 HA 0.00 0.27 0.76 -0.75 4.34 4.62 1wbrA20 ARG 406 HB2 0.00 0.05 -0.03 -0.04 1.90 1.87 1wbrA20 ARG 406 HB3 0.00 -0.12 0.13 -0.04 1.80 1.77 1wbrA20 ARG 406 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 1wbrA20 ARG 406 HG3 0.00 0.00 -0.21 -0.04 1.67 1.42 1wbrA20 ARG 406 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 1wbrA20 ARG 406 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1wbrA20 MET 407 H 0.00 0.16 0.12 -0.55 8.47 8.20 1wbrA20 MET 407 HA 0.00 0.10 0.47 -0.75 4.52 4.34 1wbrA20 MET 407 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 1wbrA20 MET 407 HB3 0.00 0.01 0.16 -0.04 2.03 2.16 1wbrA20 MET 407 HG2 0.00 0.07 -0.25 -0.04 2.63 2.41 1wbrA20 MET 407 HG3 0.00 0.06 0.01 -0.04 2.56 2.58 1wbrA20 MET 407 HE3 0.00 -0.03 0.11 -0.04 2.10 2.14 1wbrA20 SER 408 H 0.00 0.11 -0.29 -0.55 8.46 7.73 1wbrA20 SER 408 HA 0.00 0.11 0.34 -0.75 4.49 4.19 1wbrA20 SER 408 HB2 0.00 0.02 0.01 -0.04 3.95 3.95 1wbrA20 SER 408 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1wbrA20 GLN 409 H 0.00 0.25 -0.92 -0.55 8.47 7.26 1wbrA20 GLN 409 HA 0.00 0.15 0.68 -0.75 4.36 4.44 1wbrA20 GLN 409 HB2 0.00 0.29 0.00 -0.04 2.15 2.40 1wbrA20 GLN 409 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1wbrA20 GLN 409 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1wbrA20 GLN 409 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 1wbrA20 GLN 409 HE21 0.00 0.08 0.12 -0.04 6.97 7.13 1wbrA20 GLN 409 HE22 0.00 -0.08 0.06 -0.04 7.69 7.62 1wbrA20 ILE 410 H 0.00 0.26 0.05 -0.55 8.25 8.02 1wbrA20 ILE 410 HA 0.00 0.17 0.70 -0.75 4.18 4.29 1wbrA20 ILE 410 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 1wbrA20 ILE 410 HG12 0.00 0.02 -0.03 -0.04 1.49 1.45 1wbrA20 ILE 410 HG13 0.00 0.24 0.10 -0.04 1.21 1.51 1wbrA20 ILE 410 HG23 0.00 0.00 0.01 -0.04 0.93 0.91 1wbrA20 ILE 410 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 1wbrA20 LYS 411 H 0.00 0.44 0.11 -0.55 8.42 8.41 1wbrA20 LYS 411 HA 0.00 0.16 0.67 -0.75 4.32 4.39 1wbrA20 LYS 411 HB2 0.00 0.22 0.16 -0.04 1.87 2.21 1wbrA20 LYS 411 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 1wbrA20 LYS 411 HG2 0.00 -0.00 0.03 -0.04 1.46 1.44 1wbrA20 LYS 411 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1wbrA20 LYS 411 HD2 0.00 -0.08 -0.25 -0.04 1.69 1.32 1wbrA20 LYS 411 HD3 0.00 0.01 0.08 -0.04 1.68 1.73 1wbrA20 LYS 411 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1wbrA20 LYS 411 HE3 0.00 0.03 -0.04 -0.04 2.99 2.95 1wbrA20 ARG 412 H 0.00 0.15 -0.72 -0.55 8.46 7.34 1wbrA20 ARG 412 HA 0.00 0.02 0.33 -0.75 4.34 3.94 1wbrA20 ARG 412 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.83 1wbrA20 ARG 412 HB3 0.00 0.17 0.14 -0.04 1.80 2.07 1wbrA20 ARG 412 HG2 0.00 -0.20 -0.45 -0.04 1.67 0.98 1wbrA20 ARG 412 HG3 0.00 -0.04 -0.20 -0.04 1.67 1.40 1wbrA20 ARG 412 HD2 0.00 0.10 0.15 -0.04 3.22 3.42 1wbrA20 ARG 412 HD3 0.00 -0.07 0.00 -0.04 3.22 3.12 1wbrA20 LEU 413 H 0.00 0.14 -0.63 -0.55 8.37 7.33 1wbrA20 LEU 413 HA 0.00 0.07 0.29 -0.75 4.35 3.96 1wbrA20 LEU 413 HB2 0.00 0.01 -0.08 -0.04 1.64 1.52 1wbrA20 LEU 413 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 1wbrA20 LEU 413 HG 0.00 0.15 0.02 -0.04 1.64 1.77 1wbrA20 LEU 413 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1wbrA20 LEU 413 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1wbrA20 LEU 414 H 0.00 0.39 -0.44 -0.55 8.37 7.77 1wbrA20 LEU 414 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1wbrA20 LEU 414 HB2 0.00 0.12 0.13 -0.04 1.64 1.85 1wbrA20 LEU 414 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.51 1wbrA20 LEU 414 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1wbrA20 LEU 414 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1wbrA20 LEU 414 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1wbrA20 SER 415 H 0.00 0.43 -0.37 -0.55 8.46 7.97 1wbrA20 SER 415 HA 0.00 0.06 0.68 -0.75 4.49 4.47 1wbrA20 SER 415 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 1wbrA20 SER 415 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 1wbrA20 GLU 416 H 0.00 0.21 0.05 -0.55 8.60 8.32 1wbrA20 GLU 416 HA 0.00 0.13 0.51 -0.75 4.29 4.18 1wbrA20 GLU 416 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1wbrA20 GLU 416 HB3 0.00 -0.03 0.22 -0.04 1.99 2.14 1wbrA20 GLU 416 HG2 0.00 0.07 -0.00 -0.04 2.34 2.37 1wbrA20 GLU 416 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1wbrA20 LYS 417 H 0.00 0.58 0.06 -0.55 8.42 8.50 1wbrA20 LYS 417 HA 0.00 0.14 0.73 -0.75 4.32 4.43 1wbrA20 LYS 417 HB2 0.00 0.05 -0.06 -0.04 1.87 1.81 1wbrA20 LYS 417 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1wbrA20 LYS 417 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1wbrA20 LYS 417 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1wbrA20 LYS 417 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1wbrA20 LYS 417 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 1wbrA20 LYS 417 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 1wbrA20 LYS 417 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1wbrA20 LYS 418 H 0.00 0.14 -0.45 -0.55 8.42 7.55 1wbrA20 LYS 418 HA 0.00 0.21 0.77 -0.75 4.32 4.54 1wbrA20 LYS 418 HB2 0.00 -0.00 -0.11 -0.04 1.87 1.72 1wbrA20 LYS 418 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 1wbrA20 LYS 418 HG2 0.00 0.02 0.10 -0.04 1.46 1.54 1wbrA20 LYS 418 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 1wbrA20 LYS 418 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1wbrA20 LYS 418 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1wbrA20 LYS 418 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 1wbrA20 LYS 418 HE3 0.00 0.03 0.09 -0.04 2.99 3.07 1wbrA20 THR 419 H 0.00 0.13 -0.27 -0.55 8.28 7.59 1wbrA20 THR 419 HA 0.00 0.05 0.13 -0.75 4.39 3.82 1wbrA20 THR 419 HB 0.00 0.00 -0.05 -0.04 4.32 4.23 1wbrA20 THR 419 HG23 0.00 0.03 -0.27 -0.04 1.22 0.94