============================================================================= 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 ============================================================================= 1wbrA8 GLN 403 H 0.00 0.04 0.13 -0.55 8.47 8.10 1wbrA8 GLN 403 HA 0.00 0.01 0.18 -0.75 4.36 3.80 1wbrA8 GLN 403 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 1wbrA8 GLN 403 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1wbrA8 GLN 403 HG2 0.00 0.02 -0.14 -0.04 2.40 2.24 1wbrA8 GLN 403 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 1wbrA8 GLN 403 HE21 0.00 0.04 0.02 -0.04 6.97 6.98 1wbrA8 GLN 403 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1wbrA8 ALA 404 H 0.00 -0.01 0.13 -0.55 8.40 7.97 1wbrA8 ALA 404 HA 0.00 0.14 0.48 -0.75 4.34 4.20 1wbrA8 ALA 404 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1wbrA8 GLU 405 H 0.00 0.20 0.09 -0.55 8.60 8.34 1wbrA8 GLU 405 HA 0.00 0.15 0.47 -0.75 4.29 4.16 1wbrA8 GLU 405 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1wbrA8 GLU 405 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 1wbrA8 GLU 405 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1wbrA8 GLU 405 HG3 0.00 0.02 0.01 -0.04 2.34 2.32 1wbrA8 ARG 406 H 0.00 0.11 -0.90 -0.55 8.46 7.12 1wbrA8 ARG 406 HA 0.00 0.27 0.72 -0.75 4.34 4.57 1wbrA8 ARG 406 HB2 0.00 0.03 -0.05 -0.04 1.90 1.84 1wbrA8 ARG 406 HB3 0.00 -0.10 0.09 -0.04 1.80 1.75 1wbrA8 ARG 406 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 1wbrA8 ARG 406 HG3 0.00 0.01 -0.25 -0.04 1.67 1.40 1wbrA8 ARG 406 HD2 0.00 0.03 0.01 -0.04 3.22 3.23 1wbrA8 ARG 406 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1wbrA8 MET 407 H 0.00 0.11 0.09 -0.55 8.47 8.12 1wbrA8 MET 407 HA 0.00 0.13 0.49 -0.75 4.52 4.39 1wbrA8 MET 407 HB2 0.00 0.06 0.10 -0.04 2.15 2.26 1wbrA8 MET 407 HB3 0.00 0.01 0.13 -0.04 2.03 2.12 1wbrA8 MET 407 HG2 0.00 -0.11 0.12 -0.04 2.63 2.60 1wbrA8 MET 407 HG3 0.00 0.07 -0.07 -0.04 2.56 2.52 1wbrA8 MET 407 HE3 0.00 0.03 0.12 -0.04 2.10 2.21 1wbrA8 SER 408 H 0.00 0.09 -0.25 -0.55 8.46 7.75 1wbrA8 SER 408 HA 0.00 0.09 0.35 -0.75 4.49 4.18 1wbrA8 SER 408 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 1wbrA8 SER 408 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 1wbrA8 GLN 409 H 0.00 0.15 -1.11 -0.55 8.47 6.96 1wbrA8 GLN 409 HA 0.00 0.14 0.69 -0.75 4.36 4.44 1wbrA8 GLN 409 HB2 0.00 0.21 -0.06 -0.04 2.15 2.26 1wbrA8 GLN 409 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1wbrA8 GLN 409 HG2 0.00 -0.04 0.09 -0.04 2.40 2.40 1wbrA8 GLN 409 HG3 0.00 -0.01 0.17 -0.04 2.39 2.50 1wbrA8 GLN 409 HE21 0.00 0.34 0.11 -0.04 6.97 7.38 1wbrA8 GLN 409 HE22 0.00 -0.11 0.01 -0.04 7.69 7.55 1wbrA8 ILE 410 H 0.00 0.28 -0.26 -0.55 8.25 7.72 1wbrA8 ILE 410 HA 0.00 0.13 0.55 -0.75 4.18 4.11 1wbrA8 ILE 410 HB 0.00 -0.07 0.23 -0.04 1.89 2.01 1wbrA8 ILE 410 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 1wbrA8 ILE 410 HG13 0.00 0.12 0.24 -0.04 1.21 1.53 1wbrA8 ILE 410 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 1wbrA8 ILE 410 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1wbrA8 LYS 411 H 0.00 0.15 0.05 -0.55 8.42 8.07 1wbrA8 LYS 411 HA 0.00 0.15 0.55 -0.75 4.32 4.26 1wbrA8 LYS 411 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1wbrA8 LYS 411 HB3 0.00 0.01 0.23 -0.04 1.79 1.99 1wbrA8 LYS 411 HG2 0.00 0.01 0.04 -0.04 1.46 1.48 1wbrA8 LYS 411 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 1wbrA8 LYS 411 HD2 0.00 -0.08 -0.22 -0.04 1.69 1.35 1wbrA8 LYS 411 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1wbrA8 LYS 411 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1wbrA8 LYS 411 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1wbrA8 ARG 412 H 0.00 0.47 -0.93 -0.55 8.46 7.45 1wbrA8 ARG 412 HA 0.00 0.09 0.64 -0.75 4.34 4.32 1wbrA8 ARG 412 HB2 0.00 0.03 -0.14 -0.04 1.90 1.75 1wbrA8 ARG 412 HB3 0.00 0.04 0.15 -0.04 1.80 1.95 1wbrA8 ARG 412 HG2 0.00 0.12 0.00 -0.04 1.67 1.75 1wbrA8 ARG 412 HG3 0.00 -0.04 -0.19 -0.04 1.67 1.40 1wbrA8 ARG 412 HD2 0.00 -0.26 -0.58 -0.04 3.22 2.33 1wbrA8 ARG 412 HD3 0.00 -0.09 -1.10 -0.04 3.22 1.99 1wbrA8 LEU 413 H 0.00 0.12 -0.32 -0.55 8.37 7.62 1wbrA8 LEU 413 HA 0.00 0.20 0.61 -0.75 4.35 4.40 1wbrA8 LEU 413 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 1wbrA8 LEU 413 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 1wbrA8 LEU 413 HG 0.00 0.03 0.07 -0.04 1.64 1.70 1wbrA8 LEU 413 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1wbrA8 LEU 413 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.67 1wbrA8 LEU 414 H 0.00 0.01 -0.57 -0.55 8.37 7.27 1wbrA8 LEU 414 HA 0.00 0.15 0.70 -0.75 4.35 4.44 1wbrA8 LEU 414 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1wbrA8 LEU 414 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 1wbrA8 LEU 414 HG 0.00 -0.02 -0.01 -0.04 1.64 1.58 1wbrA8 LEU 414 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1wbrA8 LEU 414 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 1wbrA8 SER 415 H 0.00 0.01 0.01 -0.55 8.46 7.94 1wbrA8 SER 415 HA 0.00 0.15 0.58 -0.75 4.49 4.47 1wbrA8 SER 415 HB2 0.00 0.01 0.10 -0.04 3.95 4.01 1wbrA8 SER 415 HB3 0.00 0.03 0.08 -0.04 3.93 3.99 1wbrA8 GLU 416 H 0.00 0.11 0.08 -0.55 8.60 8.24 1wbrA8 GLU 416 HA 0.00 0.24 0.68 -0.75 4.29 4.45 1wbrA8 GLU 416 HB2 0.00 0.01 0.13 -0.04 2.09 2.20 1wbrA8 GLU 416 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1wbrA8 GLU 416 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1wbrA8 GLU 416 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1wbrA8 LYS 417 H 0.00 0.14 -0.36 -0.55 8.42 7.64 1wbrA8 LYS 417 HA 0.00 0.16 0.86 -0.75 4.32 4.59 1wbrA8 LYS 417 HB2 0.00 -0.11 0.07 -0.04 1.87 1.80 1wbrA8 LYS 417 HB3 0.00 0.03 0.03 -0.04 1.79 1.82 1wbrA8 LYS 417 HG2 0.00 0.00 0.00 -0.04 1.46 1.42 1wbrA8 LYS 417 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 1wbrA8 LYS 417 HD2 0.00 0.02 -0.04 -0.04 1.69 1.64 1wbrA8 LYS 417 HD3 0.00 -0.05 -0.19 -0.04 1.68 1.40 1wbrA8 LYS 417 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1wbrA8 LYS 417 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1wbrA8 LYS 418 H 0.00 0.23 0.09 -0.55 8.42 8.19 1wbrA8 LYS 418 HA 0.00 0.12 0.41 -0.75 4.32 4.09 1wbrA8 LYS 418 HB2 0.00 -0.00 -0.58 -0.04 1.87 1.25 1wbrA8 LYS 418 HB3 0.00 -0.13 0.04 -0.04 1.79 1.66 1wbrA8 LYS 418 HG2 0.00 -0.13 0.09 -0.04 1.46 1.38 1wbrA8 LYS 418 HG3 0.00 0.23 0.25 -0.04 1.46 1.90 1wbrA8 LYS 418 HD2 0.00 -0.10 -0.03 -0.04 1.69 1.52 1wbrA8 LYS 418 HD3 0.00 0.12 -0.02 -0.04 1.68 1.73 1wbrA8 LYS 418 HE2 0.00 -0.03 -0.37 -0.04 2.99 2.55 1wbrA8 LYS 418 HE3 0.00 -0.10 -0.15 -0.04 2.99 2.71 1wbrA8 THR 419 H 0.00 0.15 0.03 -0.55 8.28 7.91 1wbrA8 THR 419 HA 0.00 0.22 0.61 -0.75 4.39 4.46 1wbrA8 THR 419 HB 0.00 0.02 0.05 -0.04 4.32 4.35 1wbrA8 THR 419 HG23 0.00 0.02 -0.09 -0.04 1.22 1.10