============================================================================= 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 -27.921 23.460 0.883 -99.200 -91.000 HIS 14 0.900 -17.841 0.954 9.827 -99.200 -91.000 PHE 18 1.000 -19.377 -10.509 -0.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA14 SER 367 HA 0.02 -0.09 0.19 -0.75 4.49 3.86 1jspA14 SER 367 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 1jspA14 SER 367 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 1jspA14 HIS 368 H 0.10 0.12 0.03 -0.55 8.41 8.12 1jspA14 HIS 368 HA -0.00 0.20 0.88 -0.75 4.63 4.96 1jspA14 HIS 368 HB2 -0.00 -0.01 -0.08 -0.04 3.26 3.12 1jspA14 HIS 368 HB3 -0.00 -0.06 0.09 -0.04 3.20 3.19 1jspA14 HIS 368 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.92 1jspA14 HIS 368 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.64 1jspA14 LEU 369 H 0.15 0.26 0.01 -0.55 8.37 8.25 1jspA14 LEU 369 HA 0.04 0.11 0.94 -0.75 4.35 4.69 1jspA14 LEU 369 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1jspA14 LEU 369 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1jspA14 LEU 369 HG 0.05 -0.05 -0.73 -0.04 1.64 0.87 1jspA14 LEU 369 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 1jspA14 LEU 369 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1jspA14 LYS 370 H -0.00 0.12 0.07 -0.55 8.42 8.05 1jspA14 LYS 370 HA -0.02 -0.00 0.33 -0.75 4.32 3.87 1jspA14 LYS 370 HB2 0.02 0.29 -0.20 -0.04 1.87 1.93 1jspA14 LYS 370 HB3 0.00 -0.14 0.19 -0.04 1.79 1.80 1jspA14 LYS 370 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1jspA14 LYS 370 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1jspA14 LYS 370 HD2 0.01 -0.06 -0.22 -0.04 1.69 1.38 1jspA14 LYS 370 HD3 0.01 0.07 -0.16 -0.04 1.68 1.56 1jspA14 LYS 370 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1jspA14 LYS 370 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1jspA14 SER 371 H 0.00 0.09 0.15 -0.55 8.46 8.16 1jspA14 SER 371 HA 0.01 -0.01 0.30 -0.75 4.49 4.04 1jspA14 SER 371 HB2 0.04 -0.00 -0.18 -0.04 3.95 3.76 1jspA14 SER 371 HB3 0.08 0.19 0.04 -0.04 3.93 4.20 1jspA14 LYS 372 H -0.04 -0.02 -0.42 -0.55 8.42 7.39 1jspA14 LYS 372 HA -0.08 0.20 0.77 -0.75 4.32 4.46 1jspA14 LYS 372 HB2 -0.11 -0.10 -0.05 -0.04 1.87 1.57 1jspA14 LYS 372 HB3 -0.12 -0.04 -0.09 -0.04 1.79 1.49 1jspA14 LYS 372 HG2 -0.49 0.08 -0.11 -0.04 1.46 0.89 1jspA14 LYS 372 HG3 -0.39 0.10 -0.26 -0.04 1.46 0.87 1jspA14 LYS 372 HD2 -0.20 -0.05 -0.08 -0.04 1.69 1.33 1jspA14 LYS 372 HD3 -0.21 -0.01 -0.10 -0.04 1.68 1.32 1jspA14 LYS 372 HE2 -0.26 -0.00 -0.05 -0.04 2.99 2.63 1jspA14 LYS 372 HE3 -1.48 0.05 -0.09 -0.04 2.99 1.43 1jspA14 LYS 373 H -0.02 0.28 -0.03 -0.55 8.42 8.10 1jspA14 LYS 373 HA -0.02 0.12 0.85 -0.75 4.32 4.52 1jspA14 LYS 373 HB2 -0.01 -0.00 -0.21 -0.04 1.87 1.61 1jspA14 LYS 373 HB3 -0.00 0.04 0.16 -0.04 1.79 1.95 1jspA14 LYS 373 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 1jspA14 LYS 373 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1jspA14 LYS 373 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1jspA14 LYS 373 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1jspA14 LYS 373 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jspA14 LYS 373 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1jspA14 GLY 374 H -0.03 0.12 -0.14 -0.55 8.43 7.84 1jspA14 GLY 374 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 1jspA14 GLY 374 HA3 -0.01 0.13 0.46 -0.51 4.01 4.07 1jspA14 GLN 375 H -0.02 0.06 0.14 -0.55 8.47 8.10 1jspA14 GLN 375 HA -0.02 0.23 0.80 -0.75 4.36 4.61 1jspA14 GLN 375 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.14 1jspA14 GLN 375 HB3 -0.02 0.01 0.01 -0.04 2.02 1.99 1jspA14 GLN 375 HG2 -0.02 0.05 0.06 -0.04 2.40 2.45 1jspA14 GLN 375 HG3 -0.03 0.00 -0.04 -0.04 2.39 2.28 1jspA14 GLN 375 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.89 1jspA14 GLN 375 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1jspA14 SER 376 H -0.02 0.01 0.13 -0.55 8.46 8.04 1jspA14 SER 376 HA -0.02 0.13 0.79 -0.75 4.49 4.64 1jspA14 SER 376 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1jspA14 SER 376 HB3 -0.03 -0.01 -0.04 -0.04 3.93 3.81 1jspA14 THR 377 H -0.02 0.03 0.08 -0.55 8.28 7.82 1jspA14 THR 377 HA -0.03 0.25 0.86 -0.75 4.39 4.73 1jspA14 THR 377 HB -0.02 -0.15 0.14 -0.04 4.32 4.25 1jspA14 THR 377 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1jspA14 SER 378 H -0.03 0.11 0.04 -0.55 8.46 8.03 1jspA14 SER 378 HA -0.13 0.07 0.47 -0.75 4.49 4.15 1jspA14 SER 378 HB2 -0.07 0.21 -0.20 -0.04 3.95 3.85 1jspA14 SER 378 HB3 -0.03 0.00 -0.03 -0.04 3.93 3.83 1jspA14 ARG 379 H -0.04 0.08 0.09 -0.55 8.46 8.04 1jspA14 ARG 379 HA 0.01 0.15 0.42 -0.75 4.34 4.16 1jspA14 ARG 379 HB2 -0.01 -0.09 0.12 -0.04 1.90 1.89 1jspA14 ARG 379 HB3 0.01 0.07 -0.03 -0.04 1.80 1.80 1jspA14 ARG 379 HG2 -0.00 0.09 0.04 -0.04 1.67 1.76 1jspA14 ARG 379 HG3 -0.01 -0.10 0.06 -0.04 1.67 1.58 1jspA14 ARG 379 HD2 -0.01 -0.08 0.06 -0.04 3.22 3.15 1jspA14 ARG 379 HD3 -0.01 0.06 0.02 -0.04 3.22 3.25 1jspA14 HIS 380 H -0.04 -0.04 -0.23 -0.55 8.41 7.56 1jspA14 HIS 380 HA -0.00 -0.04 0.26 -0.75 4.63 4.10 1jspA14 HIS 380 HB2 -0.01 0.14 -0.63 -0.04 3.26 2.72 1jspA14 HIS 380 HB3 -0.01 0.05 0.24 -0.04 3.20 3.44 1jspA14 HIS 380 HD2 0.00 -0.06 -0.00 -0.04 6.97 6.86 1jspA14 HIS 380 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 1jspA14 LYS 381 H 0.06 0.01 -0.14 -0.55 8.42 7.79 1jspA14 LYS 381 HA 0.02 0.18 0.56 -0.75 4.32 4.33 1jspA14 LYS 381 HB2 0.02 -0.07 -0.24 -0.04 1.87 1.54 1jspA14 LYS 381 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1jspA14 LYS 381 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.49 1jspA14 LYS 381 HG3 0.01 0.27 -0.26 -0.04 1.46 1.45 1jspA14 LYS 381 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.55 1jspA14 LYS 381 HD3 -0.06 -0.08 -0.02 -0.04 1.68 1.48 1jspA14 LYS 381 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1jspA14 LYS 381 HE3 -0.02 0.12 -0.00 -0.04 2.99 3.04 1jspA14 LEU 383 H 0.04 0.18 0.06 -0.55 8.37 8.10 1jspA14 LEU 383 HA 0.06 0.00 0.27 -0.75 4.35 3.93 1jspA14 LEU 383 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1jspA14 LEU 383 HB3 0.04 0.02 0.10 -0.04 1.64 1.76 1jspA14 LEU 383 HG 0.03 0.02 0.06 -0.04 1.64 1.70 1jspA14 LEU 383 HD13 0.05 -0.00 0.08 -0.04 0.93 1.02 1jspA14 LEU 383 HD23 0.03 0.00 0.09 -0.04 0.89 0.98 1jspA14 MET 384 H 0.06 0.14 -0.05 -0.55 8.47 8.08 1jspA14 MET 384 HA 0.07 0.22 0.62 -0.75 4.52 4.68 1jspA14 MET 384 HB2 0.04 -0.00 0.03 -0.04 2.15 2.17 1jspA14 MET 384 HB3 0.05 -0.06 0.01 -0.04 2.03 1.99 1jspA14 MET 384 HG2 0.06 0.06 0.13 -0.04 2.63 2.84 1jspA14 MET 384 HG3 0.03 0.00 0.02 -0.04 2.56 2.57 1jspA14 MET 384 HE3 0.06 0.03 -0.02 -0.04 2.10 2.12 1jspA14 PHE 385 H 0.17 0.04 -0.63 -0.55 8.34 7.37 1jspA14 PHE 385 HA 0.00 0.01 0.20 -0.75 4.62 4.07 1jspA14 PHE 385 HB2 0.00 -0.02 -0.35 -0.04 3.15 2.74 1jspA14 PHE 385 HB3 -0.00 0.18 0.11 -0.04 3.06 3.31 1jspA14 PHE 385 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 1jspA14 PHE 385 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 1jspA14 PHE 385 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.27 1jspA14 LYS 386 H 0.00 -0.06 -0.38 -0.55 8.42 7.42 1jspA14 LYS 386 HA -0.02 0.17 0.20 -0.75 4.32 3.91 1jspA14 LYS 386 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 1jspA14 LYS 386 HB3 -0.03 0.13 0.09 -0.04 1.79 1.94 1jspA14 LYS 386 HG2 -0.01 0.09 -0.08 -0.04 1.46 1.42 1jspA14 LYS 386 HG3 0.03 -0.16 -0.26 -0.04 1.46 1.03 1jspA14 LYS 386 HD2 0.04 -0.30 -0.08 -0.04 1.69 1.31 1jspA14 LYS 386 HD3 0.03 0.43 -0.38 -0.04 1.68 1.72 1jspA14 LYS 386 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1jspA14 LYS 386 HE3 0.08 -0.08 -0.10 -0.04 2.99 2.84