============================================================================= 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 ============================================================================= 1wbrA12 GLN 403 H 0.00 0.02 0.13 -0.55 8.47 8.08 1wbrA12 GLN 403 HA 0.00 0.01 0.20 -0.75 4.36 3.81 1wbrA12 GLN 403 HB2 0.00 -0.10 0.11 -0.04 2.15 2.12 1wbrA12 GLN 403 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1wbrA12 GLN 403 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 1wbrA12 GLN 403 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 1wbrA12 GLN 403 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 1wbrA12 GLN 403 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1wbrA12 ALA 404 H 0.00 -0.02 0.14 -0.55 8.40 7.97 1wbrA12 ALA 404 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1wbrA12 ALA 404 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 1wbrA12 GLU 405 H 0.00 0.20 0.12 -0.55 8.60 8.37 1wbrA12 GLU 405 HA 0.00 0.16 0.54 -0.75 4.29 4.24 1wbrA12 GLU 405 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1wbrA12 GLU 405 HB3 0.00 0.05 0.21 -0.04 1.99 2.21 1wbrA12 GLU 405 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1wbrA12 GLU 405 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1wbrA12 ARG 406 H 0.00 0.06 -0.86 -0.55 8.46 7.10 1wbrA12 ARG 406 HA 0.00 0.28 0.78 -0.75 4.34 4.64 1wbrA12 ARG 406 HB2 0.00 0.04 -0.04 -0.04 1.90 1.86 1wbrA12 ARG 406 HB3 0.00 -0.13 0.11 -0.04 1.80 1.74 1wbrA12 ARG 406 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 1wbrA12 ARG 406 HG3 0.00 0.02 -0.26 -0.04 1.67 1.39 1wbrA12 ARG 406 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1wbrA12 ARG 406 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 1wbrA12 MET 407 H 0.00 0.10 0.09 -0.55 8.47 8.12 1wbrA12 MET 407 HA 0.00 0.14 0.43 -0.75 4.52 4.33 1wbrA12 MET 407 HB2 0.00 0.08 0.09 -0.04 2.15 2.28 1wbrA12 MET 407 HB3 0.00 -0.01 0.15 -0.04 2.03 2.12 1wbrA12 MET 407 HG2 0.00 0.09 -0.24 -0.04 2.63 2.44 1wbrA12 MET 407 HG3 0.00 0.04 0.01 -0.04 2.56 2.57 1wbrA12 MET 407 HE3 0.00 -0.03 0.12 -0.04 2.10 2.14 1wbrA12 SER 408 H 0.00 0.10 -0.24 -0.55 8.46 7.77 1wbrA12 SER 408 HA 0.00 0.11 0.43 -0.75 4.49 4.28 1wbrA12 SER 408 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1wbrA12 SER 408 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 1wbrA12 GLN 409 H 0.00 0.01 -0.64 -0.55 8.47 7.30 1wbrA12 GLN 409 HA 0.00 0.03 0.29 -0.75 4.36 3.93 1wbrA12 GLN 409 HB2 0.00 0.25 0.09 -0.04 2.15 2.44 1wbrA12 GLN 409 HB3 0.00 0.16 0.08 -0.04 2.02 2.21 1wbrA12 GLN 409 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.31 1wbrA12 GLN 409 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1wbrA12 GLN 409 HE21 0.00 -0.01 0.05 -0.04 6.97 6.97 1wbrA12 GLN 409 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 1wbrA12 ILE 410 H 0.00 0.25 -0.62 -0.55 8.25 7.33 1wbrA12 ILE 410 HA 0.00 0.08 0.47 -0.75 4.18 3.98 1wbrA12 ILE 410 HB 0.00 0.09 0.04 -0.04 1.89 1.98 1wbrA12 ILE 410 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.40 1wbrA12 ILE 410 HG13 0.00 0.14 0.10 -0.04 1.21 1.41 1wbrA12 ILE 410 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 1wbrA12 ILE 410 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 1wbrA12 LYS 411 H 0.00 0.38 -0.20 -0.55 8.42 8.05 1wbrA12 LYS 411 HA 0.00 0.12 0.71 -0.75 4.32 4.40 1wbrA12 LYS 411 HB2 0.00 0.08 0.13 -0.04 1.87 2.04 1wbrA12 LYS 411 HB3 0.00 -0.04 0.15 -0.04 1.79 1.85 1wbrA12 LYS 411 HG2 0.00 -0.02 0.03 -0.04 1.46 1.42 1wbrA12 LYS 411 HG3 0.00 0.02 -0.09 -0.04 1.46 1.34 1wbrA12 LYS 411 HD2 0.00 0.13 0.12 -0.04 1.69 1.89 1wbrA12 LYS 411 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 1wbrA12 LYS 411 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 1wbrA12 LYS 411 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1wbrA12 ARG 412 H 0.00 0.33 -0.33 -0.55 8.46 7.90 1wbrA12 ARG 412 HA 0.00 0.10 0.64 -0.75 4.34 4.33 1wbrA12 ARG 412 HB2 0.00 0.04 0.15 -0.04 1.90 2.04 1wbrA12 ARG 412 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 1wbrA12 ARG 412 HG2 0.00 0.11 -0.12 -0.04 1.67 1.61 1wbrA12 ARG 412 HG3 0.00 0.10 0.08 -0.04 1.67 1.81 1wbrA12 ARG 412 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1wbrA12 ARG 412 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1wbrA12 LEU 413 H 0.00 0.21 -0.72 -0.55 8.37 7.31 1wbrA12 LEU 413 HA 0.00 0.09 0.31 -0.75 4.35 3.99 1wbrA12 LEU 413 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 1wbrA12 LEU 413 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1wbrA12 LEU 413 HG 0.00 0.09 0.05 -0.04 1.64 1.74 1wbrA12 LEU 413 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1wbrA12 LEU 413 HD23 0.00 -0.05 -0.04 -0.04 0.89 0.76 1wbrA12 LEU 414 H 0.00 0.10 -0.51 -0.55 8.37 7.41 1wbrA12 LEU 414 HA 0.00 0.09 0.45 -0.75 4.35 4.14 1wbrA12 LEU 414 HB2 0.00 0.03 0.03 -0.04 1.64 1.65 1wbrA12 LEU 414 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1wbrA12 LEU 414 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 1wbrA12 LEU 414 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1wbrA12 LEU 414 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1wbrA12 SER 415 H 0.00 0.41 -0.33 -0.55 8.46 7.99 1wbrA12 SER 415 HA 0.00 0.03 0.44 -0.75 4.49 4.21 1wbrA12 SER 415 HB2 0.00 0.14 0.23 -0.04 3.95 4.28 1wbrA12 SER 415 HB3 0.00 -0.08 0.15 -0.04 3.93 3.95 1wbrA12 GLU 416 H 0.00 0.32 0.13 -0.55 8.60 8.51 1wbrA12 GLU 416 HA 0.00 0.05 0.41 -0.75 4.29 3.99 1wbrA12 GLU 416 HB2 0.00 0.05 0.09 -0.04 2.09 2.20 1wbrA12 GLU 416 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 1wbrA12 GLU 416 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 1wbrA12 GLU 416 HG3 0.00 -0.02 0.02 -0.04 2.34 2.29 1wbrA12 LYS 417 H 0.00 0.31 0.22 -0.55 8.42 8.39 1wbrA12 LYS 417 HA 0.00 -0.04 0.33 -0.75 4.32 3.86 1wbrA12 LYS 417 HB2 0.00 -0.03 -0.02 -0.04 1.87 1.78 1wbrA12 LYS 417 HB3 0.00 0.21 -0.22 -0.04 1.79 1.73 1wbrA12 LYS 417 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1wbrA12 LYS 417 HG3 0.00 -0.03 0.03 -0.04 1.46 1.41 1wbrA12 LYS 417 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1wbrA12 LYS 417 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1wbrA12 LYS 417 HE2 0.00 -0.04 0.14 -0.04 2.99 3.05 1wbrA12 LYS 417 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 1wbrA12 LYS 418 H 0.00 0.20 -0.13 -0.55 8.42 7.93 1wbrA12 LYS 418 HA 0.00 0.07 0.55 -0.75 4.32 4.19 1wbrA12 LYS 418 HB2 0.00 0.12 -0.69 -0.04 1.87 1.26 1wbrA12 LYS 418 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 1wbrA12 LYS 418 HG2 0.00 0.02 0.04 -0.04 1.46 1.49 1wbrA12 LYS 418 HG3 0.00 0.00 -0.07 -0.04 1.46 1.36 1wbrA12 LYS 418 HD2 0.00 0.01 -0.47 -0.04 1.69 1.19 1wbrA12 LYS 418 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 1wbrA12 LYS 418 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1wbrA12 LYS 418 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 1wbrA12 THR 419 H 0.00 0.17 -0.03 -0.55 8.28 7.87 1wbrA12 THR 419 HA 0.00 0.04 0.16 -0.75 4.39 3.84 1wbrA12 THR 419 HB 0.00 0.00 0.04 -0.04 4.32 4.32 1wbrA12 THR 419 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08