============================================================================= 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 ============================================================================= 1wbrA31 GLN 403 H 0.00 0.03 0.13 -0.55 8.47 8.08 1wbrA31 GLN 403 HA 0.00 0.02 0.24 -0.75 4.36 3.86 1wbrA31 GLN 403 HB2 0.00 -0.10 0.10 -0.04 2.15 2.11 1wbrA31 GLN 403 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 1wbrA31 GLN 403 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 1wbrA31 GLN 403 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1wbrA31 GLN 403 HE21 0.00 -0.00 0.02 -0.04 6.97 6.94 1wbrA31 GLN 403 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1wbrA31 ALA 404 H 0.00 -0.03 0.11 -0.55 8.40 7.94 1wbrA31 ALA 404 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1wbrA31 ALA 404 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1wbrA31 GLU 405 H 0.00 0.18 0.08 -0.55 8.60 8.31 1wbrA31 GLU 405 HA 0.00 0.20 0.45 -0.75 4.29 4.19 1wbrA31 GLU 405 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 1wbrA31 GLU 405 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 1wbrA31 GLU 405 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1wbrA31 GLU 405 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1wbrA31 ARG 406 H 0.00 0.00 -0.91 -0.55 8.46 7.00 1wbrA31 ARG 406 HA 0.00 0.28 0.78 -0.75 4.34 4.64 1wbrA31 ARG 406 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.81 1wbrA31 ARG 406 HB3 0.00 -0.09 0.10 -0.04 1.80 1.77 1wbrA31 ARG 406 HG2 0.00 0.02 -0.07 -0.04 1.67 1.58 1wbrA31 ARG 406 HG3 0.00 0.07 -0.00 -0.04 1.67 1.70 1wbrA31 ARG 406 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1wbrA31 ARG 406 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1wbrA31 MET 407 H 0.00 0.10 0.07 -0.55 8.47 8.10 1wbrA31 MET 407 HA 0.00 0.12 0.47 -0.75 4.52 4.35 1wbrA31 MET 407 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 1wbrA31 MET 407 HB3 0.00 0.07 0.06 -0.04 2.03 2.12 1wbrA31 MET 407 HG2 0.00 0.07 0.05 -0.04 2.63 2.71 1wbrA31 MET 407 HG3 0.00 -0.07 0.06 -0.04 2.56 2.51 1wbrA31 MET 407 HE3 0.00 -0.02 0.09 -0.04 2.10 2.13 1wbrA31 SER 408 H 0.00 0.15 -0.28 -0.55 8.46 7.78 1wbrA31 SER 408 HA 0.00 0.12 0.45 -0.75 4.49 4.31 1wbrA31 SER 408 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 1wbrA31 SER 408 HB3 0.00 0.12 -0.07 -0.04 3.93 3.94 1wbrA31 GLN 409 H 0.00 0.25 -0.94 -0.55 8.47 7.24 1wbrA31 GLN 409 HA 0.00 0.16 0.61 -0.75 4.36 4.38 1wbrA31 GLN 409 HB2 0.00 0.20 -0.20 -0.04 2.15 2.11 1wbrA31 GLN 409 HB3 0.00 0.13 0.05 -0.04 2.02 2.15 1wbrA31 GLN 409 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1wbrA31 GLN 409 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 1wbrA31 GLN 409 HE21 0.00 0.47 0.17 -0.04 6.97 7.57 1wbrA31 GLN 409 HE22 0.00 -0.08 0.05 -0.04 7.69 7.62 1wbrA31 ILE 410 H 0.00 0.17 -0.03 -0.55 8.25 7.83 1wbrA31 ILE 410 HA 0.00 0.17 0.68 -0.75 4.18 4.28 1wbrA31 ILE 410 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 1wbrA31 ILE 410 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 1wbrA31 ILE 410 HG13 0.00 0.18 0.11 -0.04 1.21 1.46 1wbrA31 ILE 410 HG23 0.00 0.00 -0.01 -0.04 0.93 0.88 1wbrA31 ILE 410 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 1wbrA31 LYS 411 H 0.00 0.24 0.01 -0.55 8.42 8.12 1wbrA31 LYS 411 HA 0.00 0.18 0.64 -0.75 4.32 4.39 1wbrA31 LYS 411 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1wbrA31 LYS 411 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 1wbrA31 LYS 411 HG2 0.00 0.10 0.12 -0.04 1.46 1.64 1wbrA31 LYS 411 HG3 0.00 0.02 0.04 -0.04 1.46 1.47 1wbrA31 LYS 411 HD2 0.00 0.07 -0.21 -0.04 1.69 1.50 1wbrA31 LYS 411 HD3 0.00 -0.04 -0.13 -0.04 1.68 1.48 1wbrA31 LYS 411 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1wbrA31 LYS 411 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1wbrA31 ARG 412 H 0.00 0.27 -0.91 -0.55 8.46 7.26 1wbrA31 ARG 412 HA 0.00 0.05 0.31 -0.75 4.34 3.94 1wbrA31 ARG 412 HB2 0.00 0.00 -0.11 -0.04 1.90 1.76 1wbrA31 ARG 412 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1wbrA31 ARG 412 HG2 0.00 0.12 -0.07 -0.04 1.67 1.68 1wbrA31 ARG 412 HG3 0.00 0.09 -0.28 -0.04 1.67 1.44 1wbrA31 ARG 412 HD2 0.00 0.01 0.15 -0.04 3.22 3.35 1wbrA31 ARG 412 HD3 0.00 -0.04 0.03 -0.04 3.22 3.16 1wbrA31 LEU 413 H 0.00 0.07 -0.49 -0.55 8.37 7.40 1wbrA31 LEU 413 HA 0.00 0.07 0.31 -0.75 4.35 3.98 1wbrA31 LEU 413 HB2 0.00 -0.03 -0.04 -0.04 1.64 1.54 1wbrA31 LEU 413 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 1wbrA31 LEU 413 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1wbrA31 LEU 413 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1wbrA31 LEU 413 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1wbrA31 LEU 414 H 0.00 0.13 -0.29 -0.55 8.37 7.66 1wbrA31 LEU 414 HA 0.00 0.12 0.62 -0.75 4.35 4.34 1wbrA31 LEU 414 HB2 0.00 -0.02 0.01 -0.04 1.64 1.59 1wbrA31 LEU 414 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 1wbrA31 LEU 414 HG 0.00 -0.00 -0.11 -0.04 1.64 1.48 1wbrA31 LEU 414 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1wbrA31 LEU 414 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1wbrA31 SER 415 H 0.00 0.52 0.02 -0.55 8.46 8.45 1wbrA31 SER 415 HA 0.00 -0.07 0.41 -0.75 4.49 4.08 1wbrA31 SER 415 HB2 0.00 0.07 -0.12 -0.04 3.95 3.86 1wbrA31 SER 415 HB3 0.00 0.05 0.04 -0.04 3.93 3.97 1wbrA31 GLU 416 H 0.00 0.10 0.16 -0.55 8.60 8.32 1wbrA31 GLU 416 HA 0.00 0.25 0.78 -0.75 4.29 4.56 1wbrA31 GLU 416 HB2 0.00 0.13 0.01 -0.04 2.09 2.19 1wbrA31 GLU 416 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 1wbrA31 GLU 416 HG2 0.00 -0.04 0.18 -0.04 2.34 2.44 1wbrA31 GLU 416 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1wbrA31 LYS 417 H 0.00 0.10 -0.29 -0.55 8.42 7.67 1wbrA31 LYS 417 HA 0.00 0.22 0.68 -0.75 4.32 4.47 1wbrA31 LYS 417 HB2 0.00 -0.03 -0.15 -0.04 1.87 1.65 1wbrA31 LYS 417 HB3 0.00 -0.03 0.16 -0.04 1.79 1.88 1wbrA31 LYS 417 HG2 0.00 0.11 0.06 -0.04 1.46 1.59 1wbrA31 LYS 417 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1wbrA31 LYS 417 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1wbrA31 LYS 417 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1wbrA31 LYS 417 HE2 0.00 0.01 0.03 -0.04 2.99 3.00 1wbrA31 LYS 417 HE3 0.00 0.00 0.06 -0.04 2.99 3.01 1wbrA31 LYS 418 H 0.00 0.23 -0.21 -0.55 8.42 7.89 1wbrA31 LYS 418 HA 0.00 0.07 0.53 -0.75 4.32 4.17 1wbrA31 LYS 418 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1wbrA31 LYS 418 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 1wbrA31 LYS 418 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 1wbrA31 LYS 418 HG3 0.00 0.08 -0.01 -0.04 1.46 1.49 1wbrA31 LYS 418 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1wbrA31 LYS 418 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1wbrA31 LYS 418 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1wbrA31 LYS 418 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1wbrA31 THR 419 H 0.00 0.36 0.08 -0.55 8.28 8.17 1wbrA31 THR 419 HA 0.00 0.03 0.15 -0.75 4.39 3.82 1wbrA31 THR 419 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 1wbrA31 THR 419 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08