============================================================================= 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 -47.102 0.405 -16.072 -99.200 -91.000 HIS 14 0.900 -20.514 -1.638 -2.438 -99.200 -91.000 PHE 18 1.000 -21.456 -8.559 0.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA1 SER 367 HA 0.07 -0.07 0.12 -0.75 4.49 3.86 1jspA1 SER 367 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 1jspA1 SER 367 HB3 0.04 0.18 -0.13 -0.04 3.93 3.98 1jspA1 HIS 368 H 0.18 0.04 0.06 -0.55 8.41 8.14 1jspA1 HIS 368 HA 0.00 0.05 0.40 -0.75 4.63 4.32 1jspA1 HIS 368 HB2 0.00 -0.04 0.20 -0.04 3.26 3.39 1jspA1 HIS 368 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 1jspA1 HIS 368 HD2 0.00 0.01 -0.05 -0.04 6.97 6.88 1jspA1 HIS 368 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1jspA1 LEU 369 H 0.12 0.02 0.00 -0.55 8.37 7.96 1jspA1 LEU 369 HA 0.03 0.15 0.78 -0.75 4.35 4.54 1jspA1 LEU 369 HB2 0.05 -0.05 0.02 -0.04 1.64 1.62 1jspA1 LEU 369 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 1jspA1 LEU 369 HG 0.02 -0.01 0.09 -0.04 1.64 1.69 1jspA1 LEU 369 HD13 0.01 -0.01 0.05 -0.04 0.93 0.95 1jspA1 LEU 369 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1jspA1 LYS 370 H 0.02 0.04 0.11 -0.55 8.42 8.03 1jspA1 LYS 370 HA 0.01 0.11 0.27 -0.75 4.32 3.96 1jspA1 LYS 370 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 1jspA1 LYS 370 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 1jspA1 LYS 370 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 1jspA1 LYS 370 HG3 0.01 -0.03 -0.17 -0.04 1.46 1.23 1jspA1 LYS 370 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1jspA1 LYS 370 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1jspA1 LYS 370 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1jspA1 LYS 370 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1jspA1 SER 371 H 0.01 0.16 -0.03 -0.55 8.46 8.06 1jspA1 SER 371 HA 0.01 0.10 0.75 -0.75 4.49 4.60 1jspA1 SER 371 HB2 0.02 0.15 -0.21 -0.04 3.95 3.86 1jspA1 SER 371 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1jspA1 LYS 372 H 0.01 0.12 -0.01 -0.55 8.42 7.98 1jspA1 LYS 372 HA 0.01 -0.04 0.31 -0.75 4.32 3.84 1jspA1 LYS 372 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 1jspA1 LYS 372 HB3 0.01 0.27 -0.10 -0.04 1.79 1.93 1jspA1 LYS 372 HG2 0.00 0.04 0.11 -0.04 1.46 1.57 1jspA1 LYS 372 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1jspA1 LYS 372 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 1jspA1 LYS 372 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.64 1jspA1 LYS 372 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1jspA1 LYS 372 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1jspA1 LYS 373 H 0.01 -0.07 -0.05 -0.55 8.42 7.75 1jspA1 LYS 373 HA 0.01 0.26 0.82 -0.75 4.32 4.65 1jspA1 LYS 373 HB2 0.01 -0.18 -0.01 -0.04 1.87 1.65 1jspA1 LYS 373 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1jspA1 LYS 373 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.38 1jspA1 LYS 373 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 1jspA1 LYS 373 HD2 0.01 0.15 -0.05 -0.04 1.69 1.76 1jspA1 LYS 373 HD3 0.01 -0.17 -0.19 -0.04 1.68 1.29 1jspA1 LYS 373 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1jspA1 LYS 373 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1jspA1 GLY 374 H 0.01 -0.08 0.10 -0.55 8.43 7.92 1jspA1 GLY 374 HA2 0.01 -0.04 0.33 -0.51 4.01 3.79 1jspA1 GLY 374 HA3 0.01 0.11 0.41 -0.51 4.01 4.02 1jspA1 GLN 375 H 0.01 0.02 0.14 -0.55 8.47 8.09 1jspA1 GLN 375 HA 0.01 0.09 0.44 -0.75 4.36 4.15 1jspA1 GLN 375 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 1jspA1 GLN 375 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1jspA1 GLN 375 HG2 0.00 -0.00 0.05 -0.04 2.40 2.41 1jspA1 GLN 375 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 1jspA1 GLN 375 HE21 0.01 0.01 -0.55 -0.04 6.97 6.40 1jspA1 GLN 375 HE22 0.01 -0.02 -0.12 -0.04 7.69 7.52 1jspA1 SER 376 H 0.02 0.18 0.04 -0.55 8.46 8.15 1jspA1 SER 376 HA 0.01 0.09 0.69 -0.75 4.49 4.53 1jspA1 SER 376 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 1jspA1 SER 376 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 1jspA1 THR 377 H 0.02 0.18 0.09 -0.55 8.28 8.02 1jspA1 THR 377 HA 0.04 0.09 0.36 -0.75 4.39 4.12 1jspA1 THR 377 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 1jspA1 THR 377 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 1jspA1 SER 378 H 0.02 0.02 -0.28 -0.55 8.46 7.68 1jspA1 SER 378 HA 0.02 -0.00 0.22 -0.75 4.49 3.98 1jspA1 SER 378 HB2 0.05 0.11 -0.51 -0.04 3.95 3.55 1jspA1 SER 378 HB3 0.05 0.11 0.06 -0.04 3.93 4.10 1jspA1 ARG 379 H 0.01 -0.10 -0.47 -0.55 8.46 7.35 1jspA1 ARG 379 HA -0.01 -0.07 0.25 -0.75 4.34 3.75 1jspA1 ARG 379 HB2 -0.04 -0.09 -0.50 -0.04 1.90 1.23 1jspA1 ARG 379 HB3 -0.11 0.09 0.21 -0.04 1.80 1.95 1jspA1 ARG 379 HG2 -0.08 -0.01 -0.04 -0.04 1.67 1.50 1jspA1 ARG 379 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.51 1jspA1 ARG 379 HD2 -0.12 0.04 -0.03 -0.04 3.22 3.07 1jspA1 ARG 379 HD3 -0.16 -0.00 -0.03 -0.04 3.22 2.98 1jspA1 HIS 380 H 0.09 0.06 -0.05 -0.55 8.41 7.97 1jspA1 HIS 380 HA 0.03 0.19 0.88 -0.75 4.63 4.98 1jspA1 HIS 380 HB2 0.03 0.27 -0.14 -0.04 3.26 3.38 1jspA1 HIS 380 HB3 0.02 -0.08 0.16 -0.04 3.20 3.24 1jspA1 HIS 380 HD2 0.04 0.07 -0.03 -0.04 6.97 7.01 1jspA1 HIS 380 HE1 0.06 -0.05 -0.08 -0.04 7.75 7.64 1jspA1 LYS 381 H 0.07 0.25 -0.04 -0.55 8.42 8.15 1jspA1 LYS 381 HA 0.08 0.24 0.68 -0.75 4.32 4.56 1jspA1 LYS 381 HB2 -0.04 0.02 -0.07 -0.04 1.87 1.74 1jspA1 LYS 381 HB3 0.04 0.04 0.05 -0.04 1.79 1.88 1jspA1 LYS 381 HG2 0.03 -0.03 0.05 -0.04 1.46 1.46 1jspA1 LYS 381 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 1jspA1 LYS 381 HD2 -0.03 0.06 0.01 -0.04 1.69 1.69 1jspA1 LYS 381 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1jspA1 LYS 381 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1jspA1 LYS 381 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1jspA1 LEU 383 H 0.07 0.19 0.07 -0.55 8.37 8.14 1jspA1 LEU 383 HA 0.09 -0.10 0.15 -0.75 4.35 3.73 1jspA1 LEU 383 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1jspA1 LEU 383 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 1jspA1 LEU 383 HG 0.04 -0.01 0.07 -0.04 1.64 1.71 1jspA1 LEU 383 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1jspA1 LEU 383 HD23 0.02 -0.02 0.10 -0.04 0.89 0.95 1jspA1 MET 384 H 0.10 0.44 0.76 -0.55 8.47 9.23 1jspA1 MET 384 HA 0.07 0.14 0.67 -0.75 4.52 4.65 1jspA1 MET 384 HB2 0.06 -0.07 0.02 -0.04 2.15 2.12 1jspA1 MET 384 HB3 0.08 0.06 0.19 -0.04 2.03 2.31 1jspA1 MET 384 HG2 0.07 0.04 0.17 -0.04 2.63 2.86 1jspA1 MET 384 HG3 0.04 -0.02 0.05 -0.04 2.56 2.60 1jspA1 MET 384 HE3 0.02 -0.01 0.01 -0.04 2.10 2.09 1jspA1 PHE 385 H 0.12 0.07 -0.74 -0.55 8.34 7.24 1jspA1 PHE 385 HA -0.01 0.11 0.46 -0.75 4.62 4.42 1jspA1 PHE 385 HB2 -0.01 0.21 -0.20 -0.04 3.15 3.10 1jspA1 PHE 385 HB3 -0.04 -0.15 -0.11 -0.04 3.06 2.72 1jspA1 PHE 385 HD2 -0.08 -0.02 0.03 -0.04 7.28 7.17 1jspA1 PHE 385 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 1jspA1 PHE 385 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 1jspA1 LYS 386 H 0.07 0.03 -0.12 -0.55 8.42 7.84 1jspA1 LYS 386 HA -0.30 0.14 0.24 -0.75 4.32 3.65 1jspA1 LYS 386 HB2 0.02 -0.03 0.03 -0.04 1.87 1.86 1jspA1 LYS 386 HB3 -0.04 0.05 0.05 -0.04 1.79 1.80 1jspA1 LYS 386 HG2 -0.10 0.03 -0.07 -0.04 1.46 1.28 1jspA1 LYS 386 HG3 0.05 -0.04 -0.07 -0.04 1.46 1.37 1jspA1 LYS 386 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 1jspA1 LYS 386 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 1jspA1 LYS 386 HE2 -0.70 -0.01 -0.03 -0.04 2.99 2.21 1jspA1 LYS 386 HE3 -0.15 0.01 -0.02 -0.04 2.99 2.79