============================================================================= 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 -42.920 -4.196 20.138 -99.200 -91.000 HIS 14 0.900 -20.117 0.561 -0.105 -99.200 -91.000 PHE 18 1.000 -20.032 -5.584 -0.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA17 SER 367 HA 0.03 -0.02 0.19 -0.75 4.49 3.94 1jspA17 SER 367 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 1jspA17 SER 367 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1jspA17 HIS 368 H 0.13 0.13 0.02 -0.55 8.41 8.15 1jspA17 HIS 368 HA -0.00 0.05 0.47 -0.75 4.63 4.40 1jspA17 HIS 368 HB2 -0.00 -0.05 0.16 -0.04 3.26 3.32 1jspA17 HIS 368 HB3 -0.00 -0.01 0.24 -0.04 3.20 3.38 1jspA17 HIS 368 HD2 -0.00 0.01 0.03 -0.04 6.97 6.97 1jspA17 HIS 368 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 1jspA17 LEU 369 H 0.05 0.46 0.17 -0.55 8.37 8.50 1jspA17 LEU 369 HA -0.03 0.08 0.41 -0.75 4.35 4.06 1jspA17 LEU 369 HB2 0.01 0.15 0.10 -0.04 1.64 1.86 1jspA17 LEU 369 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.60 1jspA17 LEU 369 HG -0.00 0.05 -0.06 -0.04 1.64 1.58 1jspA17 LEU 369 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 1jspA17 LEU 369 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 1jspA17 LYS 370 H -0.03 0.07 0.09 -0.55 8.42 7.99 1jspA17 LYS 370 HA -0.04 -0.06 0.38 -0.75 4.32 3.85 1jspA17 LYS 370 HB2 -0.03 -0.05 -0.40 -0.04 1.87 1.35 1jspA17 LYS 370 HB3 -0.06 0.12 0.23 -0.04 1.79 2.04 1jspA17 LYS 370 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1jspA17 LYS 370 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1jspA17 LYS 370 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 1jspA17 LYS 370 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1jspA17 LYS 370 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1jspA17 LYS 370 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1jspA17 SER 371 H -0.05 0.08 0.04 -0.55 8.46 7.98 1jspA17 SER 371 HA -0.10 0.27 0.83 -0.75 4.49 4.73 1jspA17 SER 371 HB2 -0.05 -0.04 0.02 -0.04 3.95 3.84 1jspA17 SER 371 HB3 -0.06 0.01 0.14 -0.04 3.93 3.98 1jspA17 LYS 372 H -0.04 0.03 -0.16 -0.55 8.42 7.69 1jspA17 LYS 372 HA -0.02 0.25 0.88 -0.75 4.32 4.67 1jspA17 LYS 372 HB2 -0.02 -0.12 0.08 -0.04 1.87 1.77 1jspA17 LYS 372 HB3 -0.02 0.06 0.23 -0.04 1.79 2.02 1jspA17 LYS 372 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 1jspA17 LYS 372 HG3 -0.02 0.12 0.01 -0.04 1.46 1.54 1jspA17 LYS 372 HD2 -0.03 -0.23 -0.45 -0.04 1.69 0.94 1jspA17 LYS 372 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1jspA17 LYS 372 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1jspA17 LYS 372 HE3 -0.02 0.08 -0.09 -0.04 2.99 2.92 1jspA17 LYS 373 H -0.03 0.10 -0.31 -0.55 8.42 7.62 1jspA17 LYS 373 HA -0.02 0.02 0.27 -0.75 4.32 3.84 1jspA17 LYS 373 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 1jspA17 LYS 373 HB3 -0.02 0.04 0.05 -0.04 1.79 1.81 1jspA17 LYS 373 HG2 -0.02 -0.06 -0.17 -0.04 1.46 1.18 1jspA17 LYS 373 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.29 1jspA17 LYS 373 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1jspA17 LYS 373 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1jspA17 LYS 373 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1jspA17 LYS 373 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1jspA17 GLY 374 H -0.01 0.17 0.07 -0.55 8.43 8.11 1jspA17 GLY 374 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1jspA17 GLY 374 HA3 -0.01 0.05 0.41 -0.51 4.01 3.95 1jspA17 GLN 375 H -0.01 0.15 0.12 -0.55 8.47 8.17 1jspA17 GLN 375 HA -0.01 0.19 0.87 -0.75 4.36 4.66 1jspA17 GLN 375 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.09 1jspA17 GLN 375 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 1jspA17 GLN 375 HG2 -0.01 0.06 0.06 -0.04 2.40 2.47 1jspA17 GLN 375 HG3 -0.01 0.01 -0.33 -0.04 2.39 2.02 1jspA17 GLN 375 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.85 1jspA17 GLN 375 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 1jspA17 SER 376 H -0.01 0.13 0.12 -0.55 8.46 8.15 1jspA17 SER 376 HA -0.01 0.19 0.60 -0.75 4.49 4.52 1jspA17 SER 376 HB2 -0.01 0.10 -0.32 -0.04 3.95 3.68 1jspA17 SER 376 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1jspA17 THR 377 H -0.01 0.05 0.14 -0.55 8.28 7.90 1jspA17 THR 377 HA -0.01 0.23 0.77 -0.75 4.39 4.63 1jspA17 THR 377 HB -0.01 -0.12 0.10 -0.04 4.32 4.25 1jspA17 THR 377 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1jspA17 SER 378 H -0.02 -0.05 0.08 -0.55 8.46 7.93 1jspA17 SER 378 HA -0.03 -0.06 0.34 -0.75 4.49 3.99 1jspA17 SER 378 HB2 -0.05 0.26 0.05 -0.04 3.95 4.18 1jspA17 SER 378 HB3 -0.06 -0.00 -0.06 -0.04 3.93 3.77 1jspA17 ARG 379 H -0.01 0.01 0.04 -0.55 8.46 7.95 1jspA17 ARG 379 HA 0.01 0.08 0.32 -0.75 4.34 3.99 1jspA17 ARG 379 HB2 0.01 -0.03 0.22 -0.04 1.90 2.05 1jspA17 ARG 379 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 1jspA17 ARG 379 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 1jspA17 ARG 379 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1jspA17 ARG 379 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1jspA17 ARG 379 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 1jspA17 HIS 380 H 0.04 0.09 0.10 -0.55 8.41 8.10 1jspA17 HIS 380 HA -0.13 0.28 0.74 -0.75 4.63 4.76 1jspA17 HIS 380 HB2 -0.05 0.06 -0.24 -0.04 3.26 2.99 1jspA17 HIS 380 HB3 -0.05 -0.05 -0.03 -0.04 3.20 3.02 1jspA17 HIS 380 HD2 -0.02 -0.06 -0.00 -0.04 6.97 6.84 1jspA17 HIS 380 HE1 -0.02 0.05 0.03 -0.04 7.75 7.76 1jspA17 LYS 381 H -1.24 0.19 0.05 -0.55 8.42 6.86 1jspA17 LYS 381 HA -0.24 0.18 0.38 -0.75 4.32 3.89 1jspA17 LYS 381 HB2 -1.46 -0.00 0.09 -0.04 1.87 0.46 1jspA17 LYS 381 HB3 -0.32 0.03 -0.02 -0.04 1.79 1.44 1jspA17 LYS 381 HG2 -1.18 0.06 -0.03 -0.04 1.46 0.27 1jspA17 LYS 381 HG3 -0.46 0.04 -0.09 -0.04 1.46 0.91 1jspA17 LYS 381 HD2 -0.74 -0.10 -0.13 -0.04 1.69 0.68 1jspA17 LYS 381 HD3 -1.55 0.01 0.01 -0.04 1.68 0.11 1jspA17 LYS 381 HE2 -0.48 0.01 -0.03 -0.04 2.99 2.45 1jspA17 LYS 381 HE3 -0.33 0.01 -0.08 -0.04 2.99 2.55 1jspA17 LEU 383 H 0.06 0.17 0.07 -0.55 8.37 8.13 1jspA17 LEU 383 HA 0.08 0.00 0.20 -0.75 4.35 3.87 1jspA17 LEU 383 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 1jspA17 LEU 383 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 1jspA17 LEU 383 HG 0.04 -0.03 0.10 -0.04 1.64 1.72 1jspA17 LEU 383 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1jspA17 LEU 383 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1jspA17 MET 384 H 0.07 0.13 0.56 -0.55 8.47 8.68 1jspA17 MET 384 HA 0.06 0.02 0.33 -0.75 4.52 4.18 1jspA17 MET 384 HB2 0.05 -0.08 0.17 -0.04 2.15 2.25 1jspA17 MET 384 HB3 0.07 0.30 0.22 -0.04 2.03 2.58 1jspA17 MET 384 HG2 0.07 0.02 0.18 -0.04 2.63 2.86 1jspA17 MET 384 HG3 0.05 -0.05 0.07 -0.04 2.56 2.58 1jspA17 MET 384 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 1jspA17 PHE 385 H 0.22 -0.06 -1.31 -0.55 8.34 6.64 1jspA17 PHE 385 HA -0.01 0.15 0.71 -0.75 4.62 4.72 1jspA17 PHE 385 HB2 -0.02 -0.08 -0.03 -0.04 3.15 2.98 1jspA17 PHE 385 HB3 0.04 -0.08 0.00 -0.04 3.06 2.98 1jspA17 PHE 385 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 1jspA17 PHE 385 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.30 1jspA17 PHE 385 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 1jspA17 LYS 386 H 0.22 -0.04 -0.15 -0.55 8.42 7.89 1jspA17 LYS 386 HA -0.01 0.08 0.20 -0.75 4.32 3.84 1jspA17 LYS 386 HB2 0.10 -0.06 0.06 -0.04 1.87 1.94 1jspA17 LYS 386 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 1jspA17 LYS 386 HG2 0.05 0.04 0.01 -0.04 1.46 1.52 1jspA17 LYS 386 HG3 0.14 -0.03 -0.03 -0.04 1.46 1.49 1jspA17 LYS 386 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 1jspA17 LYS 386 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1jspA17 LYS 386 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 1jspA17 LYS 386 HE3 0.11 0.03 -0.01 -0.04 2.99 3.08