============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 9.180 -15.113 -6.756 -99.200 -91.000 HIS 7 0.900 6.421 -15.376 -1.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr0A1 HIS 409 HA -0.03 0.03 0.11 -0.75 4.63 3.99 1xr0A1 HIS 409 HB2 -0.02 -0.00 0.03 -0.04 3.26 3.23 1xr0A1 HIS 409 HB3 -0.01 -0.16 -0.03 -0.04 3.20 2.96 1xr0A1 HIS 409 HD2 -0.04 0.02 -0.15 -0.04 6.97 6.76 1xr0A1 HIS 409 HE1 -0.16 -0.03 -0.01 -0.04 7.75 7.51 1xr0A1 SER 410 H 0.08 0.18 0.05 -0.55 8.46 8.23 1xr0A1 SER 410 HA 0.02 -0.02 0.30 -0.75 4.49 4.05 1xr0A1 SER 410 HB2 0.03 -0.02 0.22 -0.04 3.95 4.13 1xr0A1 SER 410 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1xr0A1 GLN 411 H -0.04 0.02 -0.33 -0.55 8.47 7.57 1xr0A1 GLN 411 HA -0.17 -0.01 0.29 -0.75 4.36 3.72 1xr0A1 GLN 411 HB2 -0.04 -0.07 -0.05 -0.04 2.15 1.96 1xr0A1 GLN 411 HB3 -0.02 0.13 -0.04 -0.04 2.02 2.05 1xr0A1 GLN 411 HG2 -0.02 -0.08 -0.00 -0.04 2.40 2.26 1xr0A1 GLN 411 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.34 1xr0A1 GLN 411 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.82 1xr0A1 GLN 411 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 1xr0A1 MET 412 H -0.00 0.20 0.38 -0.55 8.47 8.50 1xr0A1 MET 412 HA 0.02 -0.07 0.35 -0.75 4.52 4.07 1xr0A1 MET 412 HB2 0.10 0.25 -0.37 -0.04 2.15 2.10 1xr0A1 MET 412 HB3 0.05 -0.25 0.09 -0.04 2.03 1.88 1xr0A1 MET 412 HG2 0.05 0.24 -0.15 -0.04 2.63 2.72 1xr0A1 MET 412 HG3 0.05 -0.01 -0.07 -0.04 2.56 2.49 1xr0A1 MET 412 HE3 0.02 -0.00 0.05 -0.04 2.10 2.12 1xr0A1 ALA 413 H 0.04 0.00 0.12 -0.55 8.40 8.01 1xr0A1 ALA 413 HA 0.05 0.26 0.92 -0.75 4.34 4.82 1xr0A1 ALA 413 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1xr0A1 VAL 414 H 0.05 -0.00 0.14 -0.55 8.24 7.87 1xr0A1 VAL 414 HA 0.06 -0.04 0.37 -0.75 4.13 3.77 1xr0A1 VAL 414 HB 0.03 -0.05 0.17 -0.04 2.12 2.23 1xr0A1 VAL 414 HG13 0.03 -0.03 0.11 -0.04 0.97 1.04 1xr0A1 VAL 414 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 1xr0A1 HIS 415 H 0.17 -0.01 0.27 -0.55 8.41 8.29 1xr0A1 HIS 415 HA 0.10 0.13 0.39 -0.75 4.63 4.50 1xr0A1 HIS 415 HB2 0.04 0.02 0.18 -0.04 3.26 3.46 1xr0A1 HIS 415 HB3 0.03 0.01 0.01 -0.04 3.20 3.21 1xr0A1 HIS 415 HD2 0.03 0.18 0.12 -0.04 6.97 7.26 1xr0A1 HIS 415 HE1 0.08 -0.01 0.02 -0.04 7.75 7.80 1xr0A1 LYS 416 H -0.22 0.16 0.16 -0.55 8.42 7.98 1xr0A1 LYS 416 HA -0.02 0.16 0.93 -0.75 4.32 4.64 1xr0A1 LYS 416 HB2 -0.07 -0.07 0.01 -0.04 1.87 1.71 1xr0A1 LYS 416 HB3 -0.16 0.08 -0.02 -0.04 1.79 1.65 1xr0A1 LYS 416 HG2 -0.27 0.02 0.05 -0.04 1.46 1.21 1xr0A1 LYS 416 HG3 -0.03 0.02 0.02 -0.04 1.46 1.42 1xr0A1 LYS 416 HD2 -0.05 -0.03 -0.15 -0.04 1.69 1.43 1xr0A1 LYS 416 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.49 1xr0A1 LYS 416 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1xr0A1 LYS 416 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1xr0A1 LEU 417 H 0.01 0.05 0.15 -0.55 8.37 8.03 1xr0A1 LEU 417 HA 0.04 0.26 0.90 -0.75 4.35 4.79 1xr0A1 LEU 417 HB2 0.02 -0.06 0.10 -0.04 1.64 1.66 1xr0A1 LEU 417 HB3 0.02 0.10 -0.00 -0.04 1.64 1.71 1xr0A1 LEU 417 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 1xr0A1 LEU 417 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 1xr0A1 LEU 417 HD23 0.05 -0.04 -0.36 -0.04 0.89 0.50 1xr0A1 ALA 418 H -0.00 0.00 0.13 -0.55 8.40 7.99 1xr0A1 ALA 418 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 1xr0A1 ALA 418 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.30 1xr0A1 LYS 419 H 0.01 -0.00 -0.52 -0.55 8.42 7.35 1xr0A1 LYS 419 HA 0.00 -0.03 0.47 -0.75 4.32 4.01 1xr0A1 LYS 419 HB2 0.01 0.16 -0.29 -0.04 1.87 1.70 1xr0A1 LYS 419 HB3 0.01 0.03 -0.04 -0.04 1.79 1.74 1xr0A1 LYS 419 HG2 0.00 -0.12 0.08 -0.04 1.46 1.38 1xr0A1 LYS 419 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1xr0A1 LYS 419 HD2 0.01 0.08 -0.06 -0.04 1.69 1.67 1xr0A1 LYS 419 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 1xr0A1 LYS 419 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xr0A1 LYS 419 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1xr0A1 SER 420 H 0.00 0.08 0.08 -0.55 8.46 8.08 1xr0A1 SER 420 HA 0.00 0.01 0.34 -0.75 4.49 4.09 1xr0A1 SER 420 HB2 0.00 0.08 0.00 -0.04 3.95 4.00 1xr0A1 SER 420 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 1xr0A1 ILE 421 H 0.00 0.12 0.21 -0.55 8.25 8.03 1xr0A1 ILE 421 HA 0.00 0.25 0.82 -0.75 4.18 4.50 1xr0A1 ILE 421 HB 0.01 0.04 -0.04 -0.04 1.89 1.86 1xr0A1 ILE 421 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.37 1xr0A1 ILE 421 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.06 1xr0A1 ILE 421 HG23 0.01 0.04 -0.06 -0.04 0.93 0.87 1xr0A1 ILE 421 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1xr0A1 PRO 422 HA 0.00 0.09 0.40 -0.51 4.44 4.42 1xr0A1 PRO 422 HB2 0.00 0.03 0.19 -0.04 2.28 2.46 1xr0A1 PRO 422 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1xr0A1 PRO 422 HG2 0.00 0.01 0.10 -0.04 2.03 2.11 1xr0A1 PRO 422 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1xr0A1 PRO 422 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1xr0A1 PRO 422 HD3 0.00 0.15 0.15 -0.04 3.65 3.92 1xr0A1 LEU 423 H 0.00 0.47 0.44 -0.55 8.37 8.74 1xr0A1 LEU 423 HA 0.00 0.06 0.58 -0.75 4.35 4.24 1xr0A1 LEU 423 HB2 0.00 0.11 0.14 -0.04 1.64 1.86 1xr0A1 LEU 423 HB3 0.00 -0.18 0.13 -0.04 1.64 1.55 1xr0A1 LEU 423 HG 0.00 0.07 -0.08 -0.04 1.64 1.59 1xr0A1 LEU 423 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 1xr0A1 LEU 423 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1xr0A1 ARG 424 H 0.00 0.05 0.20 -0.55 8.46 8.16 1xr0A1 ARG 424 HA 0.00 0.21 0.74 -0.75 4.34 4.53 1xr0A1 ARG 424 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 1xr0A1 ARG 424 HB3 0.00 0.01 0.08 -0.04 1.80 1.84 1xr0A1 ARG 424 HG2 0.00 0.03 -0.06 -0.04 1.67 1.60 1xr0A1 ARG 424 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1xr0A1 ARG 424 HD2 0.00 0.01 0.05 -0.04 3.22 3.23 1xr0A1 ARG 424 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 1xr0A1 ARG 425 H 0.00 -0.05 0.05 -0.55 8.46 7.91 1xr0A1 ARG 425 HA 0.00 0.28 0.86 -0.75 4.34 4.73 1xr0A1 ARG 425 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1xr0A1 ARG 425 HB3 0.00 -0.11 0.10 -0.04 1.80 1.75 1xr0A1 ARG 425 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 1xr0A1 ARG 425 HG3 0.00 0.07 0.05 -0.04 1.67 1.75 1xr0A1 ARG 425 HD2 0.00 -0.10 -0.16 -0.04 3.22 2.92 1xr0A1 ARG 425 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1xr0A1 GLN 426 H 0.00 0.15 -0.01 -0.55 8.47 8.06 1xr0A1 GLN 426 HA 0.00 0.10 0.48 -0.75 4.36 4.19 1xr0A1 GLN 426 HB2 0.00 -0.00 -0.22 -0.04 2.15 1.88 1xr0A1 GLN 426 HB3 0.00 -0.02 0.16 -0.04 2.02 2.12 1xr0A1 GLN 426 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 1xr0A1 GLN 426 HG3 0.00 0.04 0.16 -0.04 2.39 2.55 1xr0A1 GLN 426 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1xr0A1 GLN 426 HE22 0.00 0.02 -0.04 -0.04 7.69 7.62 1xr0A1 VAL 427 H 0.00 0.19 -0.01 -0.55 8.24 7.87 1xr0A1 VAL 427 HA 0.00 0.21 0.96 -0.75 4.13 4.54 1xr0A1 VAL 427 HB 0.00 0.05 0.03 -0.04 2.12 2.16 1xr0A1 VAL 427 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 1xr0A1 VAL 427 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1xr0A1 THR 428 H 0.00 0.25 -0.00 -0.55 8.28 7.97 1xr0A1 THR 428 HA 0.00 0.12 0.55 -0.75 4.39 4.32 1xr0A1 THR 428 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1xr0A1 THR 428 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1xr0A1 VAL 429 H 0.00 0.31 0.13 -0.55 8.24 8.13 1xr0A1 VAL 429 HA 0.00 0.02 0.56 -0.75 4.13 3.95 1xr0A1 VAL 429 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 1xr0A1 VAL 429 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 1xr0A1 VAL 429 HG23 0.00 0.06 -0.05 -0.04 0.95 0.92 1xr0A1 SER 430 H -0.00 0.16 0.15 -0.55 8.46 8.22 1xr0A1 SER 430 HA -0.00 0.07 0.05 -0.75 4.49 3.86 1xr0A1 SER 430 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 1xr0A1 SER 430 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95