============================================================================= 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 ============================================================================= 1wbrA2 GLN 403 H 0.00 0.04 0.14 -0.55 8.47 8.10 1wbrA2 GLN 403 HA 0.00 0.01 0.21 -0.75 4.36 3.83 1wbrA2 GLN 403 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 1wbrA2 GLN 403 HB3 0.00 -0.09 0.07 -0.04 2.02 1.95 1wbrA2 GLN 403 HG2 0.00 -0.01 -0.17 -0.04 2.40 2.18 1wbrA2 GLN 403 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1wbrA2 GLN 403 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1wbrA2 GLN 403 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1wbrA2 ALA 404 H 0.00 -0.01 0.11 -0.55 8.40 7.96 1wbrA2 ALA 404 HA 0.00 0.12 0.40 -0.75 4.34 4.10 1wbrA2 ALA 404 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 1wbrA2 GLU 405 H 0.00 0.20 0.12 -0.55 8.60 8.37 1wbrA2 GLU 405 HA 0.00 0.17 0.54 -0.75 4.29 4.25 1wbrA2 GLU 405 HB2 0.00 0.03 0.21 -0.04 2.09 2.29 1wbrA2 GLU 405 HB3 0.00 0.08 0.10 -0.04 1.99 2.14 1wbrA2 GLU 405 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 1wbrA2 GLU 405 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 1wbrA2 ARG 406 H 0.00 0.15 -0.86 -0.55 8.46 7.20 1wbrA2 ARG 406 HA 0.00 0.24 0.74 -0.75 4.34 4.57 1wbrA2 ARG 406 HB2 0.00 -0.06 0.02 -0.04 1.90 1.82 1wbrA2 ARG 406 HB3 0.00 0.05 0.01 -0.04 1.80 1.83 1wbrA2 ARG 406 HG2 0.00 0.05 -0.01 -0.04 1.67 1.66 1wbrA2 ARG 406 HG3 0.00 0.03 0.05 -0.04 1.67 1.72 1wbrA2 ARG 406 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1wbrA2 ARG 406 HD3 0.00 0.06 -0.02 -0.04 3.22 3.22 1wbrA2 MET 407 H 0.00 0.14 0.05 -0.55 8.47 8.11 1wbrA2 MET 407 HA 0.00 0.10 0.38 -0.75 4.52 4.25 1wbrA2 MET 407 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1wbrA2 MET 407 HB3 0.00 -0.01 0.13 -0.04 2.03 2.11 1wbrA2 MET 407 HG2 0.00 0.01 -0.36 -0.04 2.63 2.24 1wbrA2 MET 407 HG3 0.00 0.03 -0.03 -0.04 2.56 2.52 1wbrA2 MET 407 HE3 0.00 -0.03 -0.03 -0.04 2.10 2.00 1wbrA2 SER 408 H 0.00 0.02 -0.54 -0.55 8.46 7.39 1wbrA2 SER 408 HA 0.00 0.12 0.30 -0.75 4.49 4.16 1wbrA2 SER 408 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 1wbrA2 SER 408 HB3 0.00 0.07 -0.08 -0.04 3.93 3.88 1wbrA2 GLN 409 H 0.00 0.07 -0.52 -0.55 8.47 7.47 1wbrA2 GLN 409 HA 0.00 0.03 0.32 -0.75 4.36 3.96 1wbrA2 GLN 409 HB2 0.00 0.15 0.23 -0.04 2.15 2.49 1wbrA2 GLN 409 HB3 0.00 0.09 0.17 -0.04 2.02 2.24 1wbrA2 GLN 409 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 1wbrA2 GLN 409 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 1wbrA2 GLN 409 HE21 0.00 0.02 -0.15 -0.04 6.97 6.80 1wbrA2 GLN 409 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.59 1wbrA2 ILE 410 H 0.00 0.46 -0.23 -0.55 8.25 7.94 1wbrA2 ILE 410 HA 0.00 0.06 0.48 -0.75 4.18 3.96 1wbrA2 ILE 410 HB 0.00 0.04 0.08 -0.04 1.89 1.97 1wbrA2 ILE 410 HG12 0.00 -0.01 0.00 -0.04 1.49 1.43 1wbrA2 ILE 410 HG13 0.00 0.27 0.03 -0.04 1.21 1.47 1wbrA2 ILE 410 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 1wbrA2 ILE 410 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1wbrA2 LYS 411 H 0.00 0.48 -0.26 -0.55 8.42 8.09 1wbrA2 LYS 411 HA 0.00 0.09 0.69 -0.75 4.32 4.35 1wbrA2 LYS 411 HB2 0.00 0.24 0.16 -0.04 1.87 2.23 1wbrA2 LYS 411 HB3 0.00 -0.10 0.20 -0.04 1.79 1.86 1wbrA2 LYS 411 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1wbrA2 LYS 411 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1wbrA2 LYS 411 HD2 0.00 -0.08 -0.29 -0.04 1.69 1.28 1wbrA2 LYS 411 HD3 0.00 0.16 0.06 -0.04 1.68 1.86 1wbrA2 LYS 411 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1wbrA2 LYS 411 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1wbrA2 ARG 412 H 0.00 0.38 -0.56 -0.55 8.46 7.73 1wbrA2 ARG 412 HA 0.00 -0.01 0.43 -0.75 4.34 4.00 1wbrA2 ARG 412 HB2 0.00 0.10 0.11 -0.04 1.90 2.07 1wbrA2 ARG 412 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1wbrA2 ARG 412 HG2 0.00 0.01 -0.18 -0.04 1.67 1.46 1wbrA2 ARG 412 HG3 0.00 0.08 0.18 -0.04 1.67 1.89 1wbrA2 ARG 412 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 1wbrA2 ARG 412 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1wbrA2 LEU 413 H 0.00 0.13 -0.43 -0.55 8.37 7.52 1wbrA2 LEU 413 HA 0.00 0.08 0.35 -0.75 4.35 4.03 1wbrA2 LEU 413 HB2 0.00 -0.00 -0.04 -0.04 1.64 1.56 1wbrA2 LEU 413 HB3 0.00 0.00 0.06 -0.04 1.64 1.66 1wbrA2 LEU 413 HG 0.00 0.06 0.09 -0.04 1.64 1.75 1wbrA2 LEU 413 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1wbrA2 LEU 413 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1wbrA2 LEU 414 H 0.00 0.25 -0.40 -0.55 8.37 7.68 1wbrA2 LEU 414 HA 0.00 0.08 0.53 -0.75 4.35 4.21 1wbrA2 LEU 414 HB2 0.00 -0.05 0.04 -0.04 1.64 1.58 1wbrA2 LEU 414 HB3 0.00 0.16 0.14 -0.04 1.64 1.90 1wbrA2 LEU 414 HG 0.00 -0.03 -0.13 -0.04 1.64 1.44 1wbrA2 LEU 414 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1wbrA2 LEU 414 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1wbrA2 SER 415 H 0.00 0.13 -0.17 -0.55 8.46 7.87 1wbrA2 SER 415 HA 0.00 -0.07 0.35 -0.75 4.49 4.02 1wbrA2 SER 415 HB2 0.00 0.19 0.25 -0.04 3.95 4.34 1wbrA2 SER 415 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 1wbrA2 GLU 416 H 0.00 0.11 0.21 -0.55 8.60 8.37 1wbrA2 GLU 416 HA 0.00 0.13 0.51 -0.75 4.29 4.17 1wbrA2 GLU 416 HB2 0.00 0.08 0.18 -0.04 2.09 2.30 1wbrA2 GLU 416 HB3 0.00 -0.06 0.26 -0.04 1.99 2.15 1wbrA2 GLU 416 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.24 1wbrA2 GLU 416 HG3 0.00 0.02 0.03 -0.04 2.34 2.34 1wbrA2 LYS 417 H 0.00 0.41 0.09 -0.55 8.42 8.37 1wbrA2 LYS 417 HA 0.00 0.08 0.55 -0.75 4.32 4.19 1wbrA2 LYS 417 HB2 0.00 0.09 0.07 -0.04 1.87 1.99 1wbrA2 LYS 417 HB3 0.00 -0.01 0.23 -0.04 1.79 1.96 1wbrA2 LYS 417 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1wbrA2 LYS 417 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1wbrA2 LYS 417 HD2 0.00 0.02 -0.16 -0.04 1.69 1.51 1wbrA2 LYS 417 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1wbrA2 LYS 417 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 1wbrA2 LYS 417 HE3 0.00 0.03 0.06 -0.04 2.99 3.04 1wbrA2 LYS 418 H 0.00 0.53 -0.26 -0.55 8.42 8.13 1wbrA2 LYS 418 HA 0.00 0.02 0.65 -0.75 4.32 4.24 1wbrA2 LYS 418 HB2 0.00 -0.00 -0.37 -0.04 1.87 1.46 1wbrA2 LYS 418 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1wbrA2 LYS 418 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 1wbrA2 LYS 418 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1wbrA2 LYS 418 HD2 0.00 0.26 -0.45 -0.04 1.69 1.46 1wbrA2 LYS 418 HD3 0.00 -0.08 -0.08 -0.04 1.68 1.48 1wbrA2 LYS 418 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 1wbrA2 LYS 418 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.83 1wbrA2 THR 419 H 0.00 0.10 0.00 -0.55 8.28 7.83 1wbrA2 THR 419 HA 0.00 0.07 0.15 -0.75 4.39 3.86 1wbrA2 THR 419 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1wbrA2 THR 419 HG23 0.00 0.01 0.01 -0.04 1.22 1.20