============================================================================= 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 -37.525 -19.417 0.556 -99.200 -91.000 HIS 14 0.900 -17.231 -3.317 6.711 -99.200 -91.000 PHE 18 1.000 -19.029 -11.367 2.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA5 SER 367 HA -0.18 -0.03 0.19 -0.75 4.49 3.71 1jspA5 SER 367 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.91 1jspA5 SER 367 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.02 1jspA5 HIS 368 H -0.63 0.05 0.09 -0.55 8.41 7.37 1jspA5 HIS 368 HA -0.00 0.19 0.70 -0.75 4.63 4.77 1jspA5 HIS 368 HB2 0.00 -0.08 0.12 -0.04 3.26 3.27 1jspA5 HIS 368 HB3 0.00 0.05 0.04 -0.04 3.20 3.24 1jspA5 HIS 368 HD2 0.00 0.04 0.01 -0.04 6.97 6.98 1jspA5 HIS 368 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 1jspA5 LEU 369 H 0.16 0.19 0.04 -0.55 8.37 8.22 1jspA5 LEU 369 HA 0.15 0.09 0.61 -0.75 4.35 4.45 1jspA5 LEU 369 HB2 0.04 -0.03 0.14 -0.04 1.64 1.75 1jspA5 LEU 369 HB3 0.04 0.12 -0.23 -0.04 1.64 1.53 1jspA5 LEU 369 HG 0.05 0.15 0.09 -0.04 1.64 1.89 1jspA5 LEU 369 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1jspA5 LEU 369 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.77 1jspA5 LYS 370 H 0.08 0.06 0.01 -0.55 8.42 8.02 1jspA5 LYS 370 HA -0.05 0.00 0.33 -0.75 4.32 3.85 1jspA5 LYS 370 HB2 0.02 0.06 -0.67 -0.04 1.87 1.24 1jspA5 LYS 370 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 1jspA5 LYS 370 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1jspA5 LYS 370 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 1jspA5 LYS 370 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1jspA5 LYS 370 HD3 0.03 0.02 -0.14 -0.04 1.68 1.54 1jspA5 LYS 370 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1jspA5 LYS 370 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1jspA5 SER 371 H -0.02 0.08 0.00 -0.55 8.46 7.97 1jspA5 SER 371 HA -0.00 0.15 0.51 -0.75 4.49 4.39 1jspA5 SER 371 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 1jspA5 SER 371 HB3 -0.02 0.18 -0.18 -0.04 3.93 3.87 1jspA5 LYS 372 H -0.00 0.18 0.08 -0.55 8.42 8.12 1jspA5 LYS 372 HA -0.00 0.22 0.85 -0.75 4.32 4.63 1jspA5 LYS 372 HB2 0.00 -0.08 -0.04 -0.04 1.87 1.71 1jspA5 LYS 372 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 1jspA5 LYS 372 HG2 -0.01 0.15 -0.02 -0.04 1.46 1.54 1jspA5 LYS 372 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1jspA5 LYS 372 HD2 0.00 0.04 0.11 -0.04 1.69 1.80 1jspA5 LYS 372 HD3 -0.00 0.01 0.15 -0.04 1.68 1.80 1jspA5 LYS 372 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 1jspA5 LYS 372 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1jspA5 LYS 373 H 0.00 0.22 0.17 -0.55 8.42 8.25 1jspA5 LYS 373 HA 0.00 0.15 0.91 -0.75 4.32 4.63 1jspA5 LYS 373 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 1jspA5 LYS 373 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 1jspA5 LYS 373 HG2 0.00 0.13 0.02 -0.04 1.46 1.57 1jspA5 LYS 373 HG3 0.00 0.02 -0.14 -0.04 1.46 1.30 1jspA5 LYS 373 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1jspA5 LYS 373 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1jspA5 LYS 373 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1jspA5 LYS 373 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1jspA5 GLY 374 H 0.00 0.07 0.12 -0.55 8.43 8.08 1jspA5 GLY 374 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 1jspA5 GLY 374 HA3 0.01 0.16 0.49 -0.51 4.01 4.17 1jspA5 GLN 375 H 0.00 0.04 0.18 -0.55 8.47 8.14 1jspA5 GLN 375 HA -0.01 0.18 0.42 -0.75 4.36 4.19 1jspA5 GLN 375 HB2 -0.00 0.01 0.17 -0.04 2.15 2.29 1jspA5 GLN 375 HB3 -0.00 -0.09 0.15 -0.04 2.02 2.04 1jspA5 GLN 375 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1jspA5 GLN 375 HG3 -0.01 0.12 0.02 -0.04 2.39 2.47 1jspA5 GLN 375 HE21 -0.01 0.08 0.07 -0.04 6.97 7.07 1jspA5 GLN 375 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1jspA5 SER 376 H -0.00 -0.01 -0.15 -0.55 8.46 7.75 1jspA5 SER 376 HA -0.00 -0.02 0.22 -0.75 4.49 3.93 1jspA5 SER 376 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.87 1jspA5 SER 376 HB3 -0.00 0.01 -0.42 -0.04 3.93 3.48 1jspA5 THR 377 H -0.01 -0.10 -0.70 -0.55 8.28 6.92 1jspA5 THR 377 HA -0.01 -0.02 0.29 -0.75 4.39 3.89 1jspA5 THR 377 HB -0.01 0.12 -0.15 -0.04 4.32 4.25 1jspA5 THR 377 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.16 1jspA5 SER 378 H -0.02 0.07 0.40 -0.55 8.46 8.36 1jspA5 SER 378 HA -0.04 0.19 0.70 -0.75 4.49 4.58 1jspA5 SER 378 HB2 -0.02 0.07 -0.11 -0.04 3.95 3.85 1jspA5 SER 378 HB3 -0.01 -0.12 0.01 -0.04 3.93 3.77 1jspA5 ARG 379 H -0.02 -0.02 0.19 -0.55 8.46 8.07 1jspA5 ARG 379 HA 0.03 -0.05 0.44 -0.75 4.34 4.01 1jspA5 ARG 379 HB2 -0.13 0.15 -0.52 -0.04 1.90 1.36 1jspA5 ARG 379 HB3 -0.24 0.01 0.24 -0.04 1.80 1.78 1jspA5 ARG 379 HG2 0.08 -0.02 0.05 -0.04 1.67 1.74 1jspA5 ARG 379 HG3 0.02 -0.08 0.11 -0.04 1.67 1.68 1jspA5 ARG 379 HD2 -0.04 0.16 -0.01 -0.04 3.22 3.30 1jspA5 ARG 379 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1jspA5 HIS 380 H -0.43 0.51 0.52 -0.55 8.41 8.47 1jspA5 HIS 380 HA 0.01 0.04 0.58 -0.75 4.63 4.51 1jspA5 HIS 380 HB2 0.02 -0.13 0.10 -0.04 3.26 3.22 1jspA5 HIS 380 HB3 0.02 0.06 -0.24 -0.04 3.20 3.00 1jspA5 HIS 380 HD2 0.04 -0.10 -0.40 -0.04 6.97 6.47 1jspA5 HIS 380 HE1 0.04 -0.06 0.02 -0.04 7.75 7.71 1jspA5 LYS 381 H 0.14 0.06 0.07 -0.55 8.42 8.14 1jspA5 LYS 381 HA 0.04 0.34 0.77 -0.75 4.32 4.72 1jspA5 LYS 381 HB2 0.03 -0.04 -0.09 -0.04 1.87 1.74 1jspA5 LYS 381 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1jspA5 LYS 381 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.47 1jspA5 LYS 381 HG3 -0.02 0.14 -0.02 -0.04 1.46 1.53 1jspA5 LYS 381 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 1jspA5 LYS 381 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 1jspA5 LYS 381 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1jspA5 LYS 381 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1jspA5 LEU 383 H 0.03 0.13 0.04 -0.55 8.37 8.02 1jspA5 LEU 383 HA 0.04 -0.01 0.31 -0.75 4.35 3.93 1jspA5 LEU 383 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 1jspA5 LEU 383 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.57 1jspA5 LEU 383 HG 0.03 0.00 0.09 -0.04 1.64 1.72 1jspA5 LEU 383 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1jspA5 LEU 383 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1jspA5 MET 384 H 0.02 0.13 -0.06 -0.55 8.47 8.01 1jspA5 MET 384 HA 0.06 0.03 0.36 -0.75 4.52 4.22 1jspA5 MET 384 HB2 -0.13 -0.05 0.10 -0.04 2.15 2.03 1jspA5 MET 384 HB3 -0.29 0.00 0.11 -0.04 2.03 1.82 1jspA5 MET 384 HG2 -0.23 0.05 0.10 -0.04 2.63 2.51 1jspA5 MET 384 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 1jspA5 MET 384 HE3 -0.67 -0.00 0.01 -0.04 2.10 1.40 1jspA5 PHE 385 H 0.23 0.75 0.09 -0.55 8.34 8.85 1jspA5 PHE 385 HA 0.04 -0.09 0.33 -0.75 4.62 4.14 1jspA5 PHE 385 HB2 0.07 -0.09 -0.45 -0.04 3.15 2.64 1jspA5 PHE 385 HB3 0.10 0.12 0.14 -0.04 3.06 3.38 1jspA5 PHE 385 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 1jspA5 PHE 385 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1jspA5 PHE 385 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1jspA5 LYS 386 H -0.24 0.04 -0.03 -0.55 8.42 7.63 1jspA5 LYS 386 HA -0.05 0.28 0.54 -0.75 4.32 4.33 1jspA5 LYS 386 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1jspA5 LYS 386 HB3 0.04 0.19 -0.41 -0.04 1.79 1.58 1jspA5 LYS 386 HG2 -0.06 -0.13 -0.02 -0.04 1.46 1.21 1jspA5 LYS 386 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 1jspA5 LYS 386 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1jspA5 LYS 386 HD3 0.03 0.17 0.25 -0.04 1.68 2.09 1jspA5 LYS 386 HE2 0.01 -0.04 0.05 -0.04 2.99 2.96 1jspA5 LYS 386 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93