============================================================================= 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 -46.093 1.910 5.377 -99.200 -91.000 HIS 14 0.900 -15.870 -2.547 5.566 -99.200 -91.000 PHE 18 1.000 -19.681 -10.943 0.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA9 SER 367 HA 0.04 -0.02 0.11 -0.75 4.49 3.87 1jspA9 SER 367 HB2 0.04 -0.01 0.12 -0.04 3.95 4.05 1jspA9 SER 367 HB3 0.02 0.00 0.06 -0.04 3.93 3.97 1jspA9 HIS 368 H 0.12 0.16 0.09 -0.55 8.41 8.24 1jspA9 HIS 368 HA 0.00 0.15 0.75 -0.75 4.63 4.78 1jspA9 HIS 368 HB2 0.00 0.07 0.14 -0.04 3.26 3.43 1jspA9 HIS 368 HB3 0.00 -0.16 0.06 -0.04 3.20 3.06 1jspA9 HIS 368 HD2 0.00 0.11 -0.04 -0.04 6.97 7.00 1jspA9 HIS 368 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1jspA9 LEU 369 H -0.06 0.22 0.03 -0.55 8.37 8.02 1jspA9 LEU 369 HA -0.00 0.10 0.45 -0.75 4.35 4.15 1jspA9 LEU 369 HB2 -0.05 -0.00 0.13 -0.04 1.64 1.68 1jspA9 LEU 369 HB3 -0.03 0.03 0.19 -0.04 1.64 1.78 1jspA9 LEU 369 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 1jspA9 LEU 369 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1jspA9 LEU 369 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 1jspA9 LYS 370 H -0.00 0.52 -0.32 -0.55 8.42 8.07 1jspA9 LYS 370 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 1jspA9 LYS 370 HB2 -0.01 -0.01 -0.28 -0.04 1.87 1.53 1jspA9 LYS 370 HB3 -0.03 0.17 0.20 -0.04 1.79 2.09 1jspA9 LYS 370 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1jspA9 LYS 370 HG3 -0.01 -0.21 0.03 -0.04 1.46 1.23 1jspA9 LYS 370 HD2 0.01 0.04 0.05 -0.04 1.69 1.74 1jspA9 LYS 370 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1jspA9 LYS 370 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1jspA9 LYS 370 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1jspA9 SER 371 H -0.08 0.08 -0.00 -0.55 8.46 7.91 1jspA9 SER 371 HA -0.13 0.20 0.48 -0.75 4.49 4.29 1jspA9 SER 371 HB2 -0.36 -0.09 0.04 -0.04 3.95 3.50 1jspA9 SER 371 HB3 -0.04 0.05 -0.07 -0.04 3.93 3.83 1jspA9 LYS 372 H -0.01 -0.11 -0.11 -0.55 8.42 7.64 1jspA9 LYS 372 HA 0.00 0.14 0.60 -0.75 4.32 4.30 1jspA9 LYS 372 HB2 0.02 -0.05 0.06 -0.04 1.87 1.85 1jspA9 LYS 372 HB3 0.01 -0.14 0.10 -0.04 1.79 1.72 1jspA9 LYS 372 HG2 0.01 0.32 -0.18 -0.04 1.46 1.56 1jspA9 LYS 372 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 1jspA9 LYS 372 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1jspA9 LYS 372 HD3 0.02 -0.09 -0.00 -0.04 1.68 1.56 1jspA9 LYS 372 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1jspA9 LYS 372 HE3 0.01 0.09 -0.09 -0.04 2.99 2.96 1jspA9 LYS 373 H -0.01 -0.15 -0.13 -0.55 8.42 7.58 1jspA9 LYS 373 HA -0.00 -0.07 0.23 -0.75 4.32 3.73 1jspA9 LYS 373 HB2 -0.02 0.08 -0.77 -0.04 1.87 1.12 1jspA9 LYS 373 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1jspA9 LYS 373 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 1jspA9 LYS 373 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 1jspA9 LYS 373 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 1jspA9 LYS 373 HD3 -0.03 0.15 -0.10 -0.04 1.68 1.66 1jspA9 LYS 373 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1jspA9 LYS 373 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.88 1jspA9 GLY 374 H -0.00 0.04 0.08 -0.55 8.43 7.99 1jspA9 GLY 374 HA2 0.00 -0.12 0.40 -0.51 4.01 3.78 1jspA9 GLY 374 HA3 0.00 0.17 0.37 -0.51 4.01 4.04 1jspA9 GLN 375 H 0.00 0.02 0.07 -0.55 8.47 8.02 1jspA9 GLN 375 HA 0.01 0.20 0.43 -0.75 4.36 4.24 1jspA9 GLN 375 HB2 0.00 -0.06 0.10 -0.04 2.15 2.15 1jspA9 GLN 375 HB3 0.01 -0.06 -0.09 -0.04 2.02 1.84 1jspA9 GLN 375 HG2 0.01 0.04 -0.07 -0.04 2.40 2.33 1jspA9 GLN 375 HG3 0.00 -0.01 -0.03 -0.04 2.39 2.31 1jspA9 GLN 375 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1jspA9 GLN 375 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1jspA9 SER 376 H 0.01 -0.05 -0.05 -0.55 8.46 7.82 1jspA9 SER 376 HA 0.02 -0.08 0.24 -0.75 4.49 3.91 1jspA9 SER 376 HB2 0.01 0.15 -0.79 -0.04 3.95 3.29 1jspA9 SER 376 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 1jspA9 THR 377 H 0.01 -0.01 -0.06 -0.55 8.28 7.67 1jspA9 THR 377 HA 0.01 0.20 0.40 -0.75 4.39 4.25 1jspA9 THR 377 HB 0.00 -0.09 0.04 -0.04 4.32 4.23 1jspA9 THR 377 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1jspA9 SER 378 H 0.01 -0.10 -0.23 -0.55 8.46 7.59 1jspA9 SER 378 HA 0.02 0.19 0.49 -0.75 4.49 4.43 1jspA9 SER 378 HB2 -0.01 0.03 -0.10 -0.04 3.95 3.83 1jspA9 SER 378 HB3 -0.00 0.17 -0.13 -0.04 3.93 3.94 1jspA9 ARG 379 H 0.00 0.08 0.05 -0.55 8.46 8.05 1jspA9 ARG 379 HA 0.02 0.02 0.38 -0.75 4.34 4.00 1jspA9 ARG 379 HB2 0.04 0.18 -0.48 -0.04 1.90 1.61 1jspA9 ARG 379 HB3 0.06 0.10 0.10 -0.04 1.80 2.02 1jspA9 ARG 379 HG2 0.02 -0.19 -0.02 -0.04 1.67 1.43 1jspA9 ARG 379 HG3 0.03 0.05 -0.05 -0.04 1.67 1.65 1jspA9 ARG 379 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1jspA9 ARG 379 HD3 0.03 0.06 0.04 -0.04 3.22 3.31 1jspA9 HIS 380 H 0.11 0.33 0.26 -0.55 8.41 8.56 1jspA9 HIS 380 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 1jspA9 HIS 380 HB2 0.01 0.08 -0.56 -0.04 3.26 2.75 1jspA9 HIS 380 HB3 0.02 -0.00 0.06 -0.04 3.20 3.23 1jspA9 HIS 380 HD2 0.02 -0.13 0.01 -0.04 6.97 6.83 1jspA9 HIS 380 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1jspA9 LYS 381 H 0.18 0.13 0.03 -0.55 8.42 8.21 1jspA9 LYS 381 HA 0.09 0.26 0.71 -0.75 4.32 4.63 1jspA9 LYS 381 HB2 0.06 0.01 0.05 -0.04 1.87 1.96 1jspA9 LYS 381 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 1jspA9 LYS 381 HG2 0.07 0.06 -0.07 -0.04 1.46 1.48 1jspA9 LYS 381 HG3 0.08 -0.04 -0.47 -0.04 1.46 0.98 1jspA9 LYS 381 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 1jspA9 LYS 381 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 1jspA9 LYS 381 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.90 1jspA9 LYS 381 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 1jspA9 LEU 383 H 0.05 0.19 0.07 -0.55 8.37 8.14 1jspA9 LEU 383 HA 0.02 -0.09 0.28 -0.75 4.35 3.81 1jspA9 LEU 383 HB2 0.03 0.01 0.11 -0.04 1.64 1.74 1jspA9 LEU 383 HB3 0.02 0.03 0.02 -0.04 1.64 1.68 1jspA9 LEU 383 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1jspA9 LEU 383 HD13 0.01 -0.01 0.08 -0.04 0.93 0.96 1jspA9 LEU 383 HD23 0.01 -0.01 0.09 -0.04 0.89 0.92 1jspA9 MET 384 H 0.01 0.16 -0.03 -0.55 8.47 8.07 1jspA9 MET 384 HA 0.00 0.13 0.45 -0.75 4.52 4.36 1jspA9 MET 384 HB2 -0.17 0.05 0.05 -0.04 2.15 2.04 1jspA9 MET 384 HB3 -0.17 -0.02 0.06 -0.04 2.03 1.87 1jspA9 MET 384 HG2 -0.24 -0.10 -0.07 -0.04 2.63 2.17 1jspA9 MET 384 HG3 -0.02 0.00 -0.22 -0.04 2.56 2.27 1jspA9 MET 384 HE3 -0.11 0.01 -0.19 -0.04 2.10 1.77 1jspA9 PHE 385 H 0.08 -0.07 -0.45 -0.55 8.34 7.35 1jspA9 PHE 385 HA -0.03 0.14 0.34 -0.75 4.62 4.31 1jspA9 PHE 385 HB2 -0.07 0.12 -0.47 -0.04 3.15 2.69 1jspA9 PHE 385 HB3 -0.05 -0.01 -0.09 -0.04 3.06 2.87 1jspA9 PHE 385 HD2 -0.02 0.04 0.08 -0.04 7.28 7.33 1jspA9 PHE 385 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.33 1jspA9 PHE 385 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1jspA9 LYS 386 H -0.01 0.00 -0.23 -0.55 8.42 7.63 1jspA9 LYS 386 HA -0.16 0.24 0.58 -0.75 4.32 4.23 1jspA9 LYS 386 HB2 0.01 -0.03 -0.04 -0.04 1.87 1.77 1jspA9 LYS 386 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1jspA9 LYS 386 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1jspA9 LYS 386 HG3 -0.07 0.26 -0.01 -0.04 1.46 1.60 1jspA9 LYS 386 HD2 0.06 -0.19 -0.21 -0.04 1.69 1.30 1jspA9 LYS 386 HD3 0.05 -0.06 0.05 -0.04 1.68 1.68 1jspA9 LYS 386 HE2 0.17 0.25 -0.19 -0.04 2.99 3.17 1jspA9 LYS 386 HE3 0.15 0.03 -0.04 -0.04 2.99 3.09