============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 2 0.900 -30.976 17.403 -5.885 -99.200 -91.000 HIS 14 0.900 -18.695 0.899 5.587 -99.200 -91.000 PHE 18 1.000 -19.336 -12.243 -2.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA4 SER 367 HA 0.04 0.01 0.16 -0.75 4.49 3.95 1jspA4 SER 367 HB2 0.04 -0.17 0.07 -0.04 3.95 3.84 1jspA4 SER 367 HB3 0.02 0.02 -0.04 -0.04 3.93 3.90 1jspA4 HIS 368 H 0.11 0.09 0.07 -0.55 8.41 8.14 1jspA4 HIS 368 HA -0.00 -0.10 0.38 -0.75 4.63 4.15 1jspA4 HIS 368 HB2 -0.00 -0.01 -0.35 -0.04 3.26 2.85 1jspA4 HIS 368 HB3 -0.00 0.14 0.25 -0.04 3.20 3.54 1jspA4 HIS 368 HD2 -0.00 0.04 0.01 -0.04 6.97 6.98 1jspA4 HIS 368 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 1jspA4 LEU 369 H -0.04 -0.01 0.04 -0.55 8.37 7.81 1jspA4 LEU 369 HA -0.01 0.21 0.55 -0.75 4.35 4.34 1jspA4 LEU 369 HB2 -0.03 -0.09 0.10 -0.04 1.64 1.58 1jspA4 LEU 369 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.53 1jspA4 LEU 369 HG 0.00 0.12 -0.15 -0.04 1.64 1.58 1jspA4 LEU 369 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1jspA4 LEU 369 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1jspA4 LYS 370 H -0.15 -0.09 0.00 -0.55 8.42 7.63 1jspA4 LYS 370 HA -0.07 0.04 0.37 -0.75 4.32 3.91 1jspA4 LYS 370 HB2 -0.11 0.00 0.05 -0.04 1.87 1.78 1jspA4 LYS 370 HB3 -0.11 0.00 0.12 -0.04 1.79 1.76 1jspA4 LYS 370 HG2 -0.45 -0.08 0.01 -0.04 1.46 0.90 1jspA4 LYS 370 HG3 -0.35 -0.04 -0.14 -0.04 1.46 0.89 1jspA4 LYS 370 HD2 -0.22 0.02 -0.01 -0.04 1.69 1.45 1jspA4 LYS 370 HD3 -0.12 0.02 0.01 -0.04 1.68 1.56 1jspA4 LYS 370 HE2 -0.21 -0.11 0.07 -0.04 2.99 2.70 1jspA4 LYS 370 HE3 -0.07 0.04 0.03 -0.04 2.99 2.96 1jspA4 SER 371 H -0.05 0.12 0.13 -0.55 8.46 8.10 1jspA4 SER 371 HA -0.04 0.21 0.72 -0.75 4.49 4.63 1jspA4 SER 371 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1jspA4 SER 371 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 1jspA4 LYS 372 H -0.08 0.01 -0.53 -0.55 8.42 7.27 1jspA4 LYS 372 HA -0.03 -0.05 0.28 -0.75 4.32 3.78 1jspA4 LYS 372 HB2 0.00 0.29 -0.24 -0.04 1.87 1.88 1jspA4 LYS 372 HB3 0.01 -0.08 0.12 -0.04 1.79 1.79 1jspA4 LYS 372 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.42 1jspA4 LYS 372 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 1jspA4 LYS 372 HD2 0.01 0.04 -0.38 -0.04 1.69 1.32 1jspA4 LYS 372 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.56 1jspA4 LYS 372 HE2 0.18 -0.05 -0.05 -0.04 2.99 3.04 1jspA4 LYS 372 HE3 0.07 0.14 -0.05 -0.04 2.99 3.11 1jspA4 LYS 373 H -0.00 0.01 0.17 -0.55 8.42 8.04 1jspA4 LYS 373 HA -0.01 0.23 0.90 -0.75 4.32 4.69 1jspA4 LYS 373 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.76 1jspA4 LYS 373 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 1jspA4 LYS 373 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1jspA4 LYS 373 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1jspA4 LYS 373 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1jspA4 LYS 373 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1jspA4 LYS 373 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1jspA4 LYS 373 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1jspA4 GLY 374 H 0.00 -0.00 0.15 -0.55 8.43 8.03 1jspA4 GLY 374 HA2 0.00 0.20 0.55 -0.51 4.01 4.25 1jspA4 GLY 374 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 1jspA4 GLN 375 H 0.01 0.28 0.18 -0.55 8.47 8.39 1jspA4 GLN 375 HA 0.01 0.08 0.61 -0.75 4.36 4.31 1jspA4 GLN 375 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 1jspA4 GLN 375 HB3 0.01 0.18 -0.24 -0.04 2.02 1.93 1jspA4 GLN 375 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 1jspA4 GLN 375 HG3 0.01 -0.02 0.07 -0.04 2.39 2.40 1jspA4 GLN 375 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 1jspA4 GLN 375 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 1jspA4 SER 376 H 0.01 0.18 0.10 -0.55 8.46 8.20 1jspA4 SER 376 HA 0.01 0.24 0.85 -0.75 4.49 4.84 1jspA4 SER 376 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.85 1jspA4 SER 376 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1jspA4 THR 377 H 0.01 0.13 -0.21 -0.55 8.28 7.65 1jspA4 THR 377 HA 0.01 0.18 0.91 -0.75 4.39 4.74 1jspA4 THR 377 HB 0.00 0.04 0.09 -0.04 4.32 4.42 1jspA4 THR 377 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.07 1jspA4 SER 378 H 0.02 0.24 -0.03 -0.55 8.46 8.14 1jspA4 SER 378 HA 0.05 0.20 0.69 -0.75 4.49 4.68 1jspA4 SER 378 HB2 0.03 0.02 0.15 -0.04 3.95 4.10 1jspA4 SER 378 HB3 0.02 0.00 -0.04 -0.04 3.93 3.86 1jspA4 ARG 379 H 0.04 0.06 -0.46 -0.55 8.46 7.55 1jspA4 ARG 379 HA 0.07 0.16 0.79 -0.75 4.34 4.60 1jspA4 ARG 379 HB2 0.02 -0.05 -0.01 -0.04 1.90 1.82 1jspA4 ARG 379 HB3 0.02 -0.00 -0.04 -0.04 1.80 1.74 1jspA4 ARG 379 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1jspA4 ARG 379 HG3 0.04 0.16 0.03 -0.04 1.67 1.86 1jspA4 ARG 379 HD2 0.02 -0.02 0.11 -0.04 3.22 3.29 1jspA4 ARG 379 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1jspA4 HIS 380 H 0.15 0.13 0.14 -0.55 8.41 8.29 1jspA4 HIS 380 HA -0.01 0.15 0.75 -0.75 4.63 4.77 1jspA4 HIS 380 HB2 -0.01 0.00 0.11 -0.04 3.26 3.33 1jspA4 HIS 380 HB3 -0.01 0.01 -0.05 -0.04 3.20 3.12 1jspA4 HIS 380 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1jspA4 HIS 380 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 1jspA4 LYS 381 H -0.09 0.13 0.07 -0.55 8.42 7.98 1jspA4 LYS 381 HA -0.01 0.21 0.70 -0.75 4.32 4.47 1jspA4 LYS 381 HB2 -0.03 0.02 -0.25 -0.04 1.87 1.58 1jspA4 LYS 381 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1jspA4 LYS 381 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1jspA4 LYS 381 HG3 -0.03 0.03 0.10 -0.04 1.46 1.52 1jspA4 LYS 381 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1jspA4 LYS 381 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.60 1jspA4 LYS 381 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.90 1jspA4 LYS 381 HE3 -0.03 -0.00 0.10 -0.04 2.99 3.02 1jspA4 LEU 383 H 0.02 0.05 0.02 -0.55 8.37 7.91 1jspA4 LEU 383 HA 0.04 -0.00 0.28 -0.75 4.35 3.91 1jspA4 LEU 383 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 1jspA4 LEU 383 HB3 0.04 -0.07 0.16 -0.04 1.64 1.72 1jspA4 LEU 383 HG 0.03 0.03 0.07 -0.04 1.64 1.74 1jspA4 LEU 383 HD13 0.07 -0.02 0.06 -0.04 0.93 0.99 1jspA4 LEU 383 HD23 0.03 0.02 0.08 -0.04 0.89 0.98 1jspA4 MET 384 H 0.06 0.12 0.07 -0.55 8.47 8.18 1jspA4 MET 384 HA 0.08 -0.00 0.30 -0.75 4.52 4.14 1jspA4 MET 384 HB2 0.06 -0.11 -0.30 -0.04 2.15 1.76 1jspA4 MET 384 HB3 0.06 0.25 -0.04 -0.04 2.03 2.26 1jspA4 MET 384 HG2 0.07 0.01 0.16 -0.04 2.63 2.83 1jspA4 MET 384 HG3 0.05 -0.05 0.02 -0.04 2.56 2.53 1jspA4 MET 384 HE3 0.04 -0.01 0.04 -0.04 2.10 2.13 1jspA4 PHE 385 H 0.16 -0.12 -0.68 -0.55 8.34 7.15 1jspA4 PHE 385 HA 0.01 -0.04 0.25 -0.75 4.62 4.08 1jspA4 PHE 385 HB2 0.01 -0.09 -0.16 -0.04 3.15 2.86 1jspA4 PHE 385 HB3 0.01 0.22 -0.06 -0.04 3.06 3.19 1jspA4 PHE 385 HD2 0.00 -0.00 0.00 -0.04 7.28 7.25 1jspA4 PHE 385 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1jspA4 PHE 385 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.23 1jspA4 LYS 386 H -0.17 0.19 -0.10 -0.55 8.42 7.79 1jspA4 LYS 386 HA -0.31 0.09 0.26 -0.75 4.32 3.62 1jspA4 LYS 386 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.74 1jspA4 LYS 386 HB3 -0.05 0.31 -0.36 -0.04 1.79 1.66 1jspA4 LYS 386 HG2 -0.02 -0.01 -0.41 -0.04 1.46 0.98 1jspA4 LYS 386 HG3 -0.02 -0.04 -0.11 -0.04 1.46 1.24 1jspA4 LYS 386 HD2 0.03 0.05 -0.26 -0.04 1.69 1.48 1jspA4 LYS 386 HD3 0.05 -0.03 -0.23 -0.04 1.68 1.42 1jspA4 LYS 386 HE2 0.10 -0.19 -0.38 -0.04 2.99 2.48 1jspA4 LYS 386 HE3 0.02 0.05 -0.10 -0.04 2.99 2.93