============================================================================= 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 -22.285 15.333 10.528 -99.200 -91.000 HIS 14 0.900 -19.901 -0.667 -1.753 -99.200 -91.000 PHE 18 1.000 -19.695 -10.445 1.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA7 SER 367 HA -0.00 -0.10 0.22 -0.75 4.49 3.85 1jspA7 SER 367 HB2 0.01 0.08 -0.08 -0.04 3.95 3.92 1jspA7 SER 367 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1jspA7 HIS 368 H 0.14 0.05 0.07 -0.55 8.41 8.13 1jspA7 HIS 368 HA 0.00 0.05 0.47 -0.75 4.63 4.40 1jspA7 HIS 368 HB2 0.00 -0.01 0.10 -0.04 3.26 3.32 1jspA7 HIS 368 HB3 0.00 0.00 0.04 -0.04 3.20 3.20 1jspA7 HIS 368 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 1jspA7 HIS 368 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 1jspA7 LEU 369 H 0.09 0.10 0.17 -0.55 8.37 8.18 1jspA7 LEU 369 HA 0.03 0.02 0.33 -0.75 4.35 3.98 1jspA7 LEU 369 HB2 0.06 -0.09 -0.19 -0.04 1.64 1.38 1jspA7 LEU 369 HB3 0.04 0.18 0.02 -0.04 1.64 1.84 1jspA7 LEU 369 HG 0.02 0.03 0.10 -0.04 1.64 1.75 1jspA7 LEU 369 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1jspA7 LEU 369 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1jspA7 LYS 370 H 0.00 0.04 -0.21 -0.55 8.42 7.69 1jspA7 LYS 370 HA 0.00 0.01 0.33 -0.75 4.32 3.91 1jspA7 LYS 370 HB2 -0.01 -0.04 -0.00 -0.04 1.87 1.77 1jspA7 LYS 370 HB3 -0.02 0.30 0.06 -0.04 1.79 2.09 1jspA7 LYS 370 HG2 -0.02 0.03 0.05 -0.04 1.46 1.47 1jspA7 LYS 370 HG3 -0.00 -0.10 0.09 -0.04 1.46 1.40 1jspA7 LYS 370 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 1jspA7 LYS 370 HD3 -0.01 0.02 -0.29 -0.04 1.68 1.37 1jspA7 LYS 370 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.97 1jspA7 LYS 370 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1jspA7 SER 371 H 0.00 0.08 0.12 -0.55 8.46 8.12 1jspA7 SER 371 HA 0.00 0.07 0.43 -0.75 4.49 4.24 1jspA7 SER 371 HB2 0.01 0.19 -0.64 -0.04 3.95 3.46 1jspA7 SER 371 HB3 0.00 -0.08 -0.01 -0.04 3.93 3.80 1jspA7 LYS 372 H 0.00 0.11 0.15 -0.55 8.42 8.13 1jspA7 LYS 372 HA 0.00 0.01 0.42 -0.75 4.32 4.00 1jspA7 LYS 372 HB2 0.00 -0.02 0.20 -0.04 1.87 2.01 1jspA7 LYS 372 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1jspA7 LYS 372 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 1jspA7 LYS 372 HG3 0.00 0.00 0.06 -0.04 1.46 1.49 1jspA7 LYS 372 HD2 0.00 0.01 -0.04 -0.04 1.69 1.61 1jspA7 LYS 372 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1jspA7 LYS 372 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1jspA7 LYS 372 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1jspA7 LYS 373 H -0.00 0.09 0.24 -0.55 8.42 8.20 1jspA7 LYS 373 HA -0.00 0.10 0.71 -0.75 4.32 4.37 1jspA7 LYS 373 HB2 -0.00 -0.03 0.18 -0.04 1.87 1.97 1jspA7 LYS 373 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 1jspA7 LYS 373 HG2 -0.00 0.14 -0.11 -0.04 1.46 1.45 1jspA7 LYS 373 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1jspA7 LYS 373 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1jspA7 LYS 373 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1jspA7 LYS 373 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1jspA7 LYS 373 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jspA7 GLY 374 H -0.01 0.16 -0.01 -0.55 8.43 8.04 1jspA7 GLY 374 HA2 -0.01 0.10 0.37 -0.51 4.01 3.97 1jspA7 GLY 374 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 1jspA7 GLN 375 H -0.01 0.13 0.10 -0.55 8.47 8.15 1jspA7 GLN 375 HA -0.01 0.16 0.60 -0.75 4.36 4.36 1jspA7 GLN 375 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 1jspA7 GLN 375 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.90 1jspA7 GLN 375 HG2 -0.02 0.10 0.05 -0.04 2.40 2.49 1jspA7 GLN 375 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 1jspA7 GLN 375 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1jspA7 GLN 375 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1jspA7 SER 376 H -0.01 -0.07 -0.12 -0.55 8.46 7.71 1jspA7 SER 376 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 1jspA7 SER 376 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 1jspA7 SER 376 HB3 -0.01 -0.05 -0.42 -0.04 3.93 3.41 1jspA7 THR 377 H -0.01 0.11 0.03 -0.55 8.28 7.86 1jspA7 THR 377 HA -0.01 0.20 0.64 -0.75 4.39 4.46 1jspA7 THR 377 HB -0.00 0.01 0.25 -0.04 4.32 4.54 1jspA7 THR 377 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 1jspA7 SER 378 H -0.01 0.35 0.02 -0.55 8.46 8.27 1jspA7 SER 378 HA -0.01 0.06 0.45 -0.75 4.49 4.23 1jspA7 SER 378 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.02 1jspA7 SER 378 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1jspA7 ARG 379 H 0.01 0.45 -0.41 -0.55 8.46 7.96 1jspA7 ARG 379 HA 0.03 -0.02 0.26 -0.75 4.34 3.86 1jspA7 ARG 379 HB2 0.01 -0.04 -0.36 -0.04 1.90 1.48 1jspA7 ARG 379 HB3 0.04 0.20 0.16 -0.04 1.80 2.16 1jspA7 ARG 379 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 1jspA7 ARG 379 HG3 0.05 -0.11 0.14 -0.04 1.67 1.71 1jspA7 ARG 379 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 1jspA7 ARG 379 HD3 0.01 0.05 0.06 -0.04 3.22 3.30 1jspA7 HIS 380 H 0.13 0.03 0.17 -0.55 8.41 8.19 1jspA7 HIS 380 HA 0.00 0.12 0.58 -0.75 4.63 4.59 1jspA7 HIS 380 HB2 0.01 0.01 0.08 -0.04 3.26 3.31 1jspA7 HIS 380 HB3 0.01 -0.01 0.10 -0.04 3.20 3.26 1jspA7 HIS 380 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 1jspA7 HIS 380 HE1 0.02 0.02 0.05 -0.04 7.75 7.80 1jspA7 LYS 381 H -0.93 0.12 0.06 -0.55 8.42 7.11 1jspA7 LYS 381 HA -0.14 0.21 0.39 -0.75 4.32 4.03 1jspA7 LYS 381 HB2 -0.32 0.08 0.14 -0.04 1.87 1.73 1jspA7 LYS 381 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.79 1jspA7 LYS 381 HG2 -0.13 0.01 -0.01 -0.04 1.46 1.28 1jspA7 LYS 381 HG3 -0.15 -0.06 -0.07 -0.04 1.46 1.14 1jspA7 LYS 381 HD2 -0.09 -0.05 0.03 -0.04 1.69 1.54 1jspA7 LYS 381 HD3 -0.09 0.01 0.10 -0.04 1.68 1.66 1jspA7 LYS 381 HE2 -0.25 0.17 0.07 -0.04 2.99 2.94 1jspA7 LYS 381 HE3 -0.32 -0.05 0.02 -0.04 2.99 2.61 1jspA7 LEU 383 H 0.03 0.16 0.05 -0.55 8.37 8.07 1jspA7 LEU 383 HA 0.03 -0.06 0.16 -0.75 4.35 3.72 1jspA7 LEU 383 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 1jspA7 LEU 383 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 1jspA7 LEU 383 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1jspA7 LEU 383 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1jspA7 LEU 383 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1jspA7 MET 384 H 0.00 0.12 0.20 -0.55 8.47 8.24 1jspA7 MET 384 HA -0.04 -0.00 0.38 -0.75 4.52 4.10 1jspA7 MET 384 HB2 0.01 -0.06 0.14 -0.04 2.15 2.19 1jspA7 MET 384 HB3 0.02 0.13 0.13 -0.04 2.03 2.27 1jspA7 MET 384 HG2 0.05 -0.02 0.02 -0.04 2.63 2.64 1jspA7 MET 384 HG3 0.13 0.06 -0.17 -0.04 2.56 2.54 1jspA7 MET 384 HE3 0.03 -0.00 0.06 -0.04 2.10 2.14 1jspA7 PHE 385 H 0.04 0.13 -0.79 -0.55 8.34 7.17 1jspA7 PHE 385 HA -0.03 0.07 0.45 -0.75 4.62 4.35 1jspA7 PHE 385 HB2 -0.05 -0.05 -0.51 -0.04 3.15 2.49 1jspA7 PHE 385 HB3 -0.08 -0.08 0.17 -0.04 3.06 3.03 1jspA7 PHE 385 HD2 -0.03 0.06 -0.05 -0.04 7.28 7.23 1jspA7 PHE 385 HE2 -0.01 -0.04 0.01 -0.04 7.38 7.30 1jspA7 PHE 385 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 1jspA7 LYS 386 H 0.06 0.20 -0.14 -0.55 8.42 7.98 1jspA7 LYS 386 HA 0.10 0.01 0.12 -0.75 4.32 3.79 1jspA7 LYS 386 HB2 0.07 0.04 0.04 -0.04 1.87 1.97 1jspA7 LYS 386 HB3 0.08 0.03 0.03 -0.04 1.79 1.90 1jspA7 LYS 386 HG2 0.10 0.01 0.02 -0.04 1.46 1.55 1jspA7 LYS 386 HG3 0.22 -0.01 0.03 -0.04 1.46 1.65 1jspA7 LYS 386 HD2 0.09 -0.00 0.01 -0.04 1.69 1.75 1jspA7 LYS 386 HD3 0.11 -0.02 -0.01 -0.04 1.68 1.72 1jspA7 LYS 386 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1jspA7 LYS 386 HE3 0.04 0.01 0.01 -0.04 2.99 3.01