============================================================================= 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 -4.012 12.330 22.881 -99.200 -91.000 HIS 14 0.900 -21.461 1.432 2.526 -99.200 -91.000 PHE 18 1.000 -21.664 -8.362 3.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA2 SER 367 HA 0.04 -0.07 0.19 -0.75 4.49 3.90 1jspA2 SER 367 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 1jspA2 SER 367 HB3 0.03 -0.00 0.01 -0.04 3.93 3.92 1jspA2 HIS 368 H 0.09 0.10 0.05 -0.55 8.41 8.11 1jspA2 HIS 368 HA -0.00 0.11 0.57 -0.75 4.63 4.56 1jspA2 HIS 368 HB2 -0.00 0.11 -0.47 -0.04 3.26 2.86 1jspA2 HIS 368 HB3 -0.00 -0.12 0.05 -0.04 3.20 3.09 1jspA2 HIS 368 HD2 -0.00 0.06 0.13 -0.04 6.97 7.11 1jspA2 HIS 368 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 1jspA2 LEU 369 H 0.08 0.13 0.17 -0.55 8.37 8.20 1jspA2 LEU 369 HA -0.06 0.20 0.81 -0.75 4.35 4.55 1jspA2 LEU 369 HB2 -0.10 -0.03 -0.15 -0.04 1.64 1.32 1jspA2 LEU 369 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 1jspA2 LEU 369 HG -0.07 -0.04 0.19 -0.04 1.64 1.68 1jspA2 LEU 369 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.68 1jspA2 LEU 369 HD23 -0.04 0.03 0.06 -0.04 0.89 0.91 1jspA2 LYS 370 H -0.02 0.21 0.20 -0.55 8.42 8.25 1jspA2 LYS 370 HA 0.00 0.20 0.81 -0.75 4.32 4.58 1jspA2 LYS 370 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.81 1jspA2 LYS 370 HB3 -0.01 0.08 -0.19 -0.04 1.79 1.63 1jspA2 LYS 370 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 1jspA2 LYS 370 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1jspA2 LYS 370 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 1jspA2 LYS 370 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.52 1jspA2 LYS 370 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1jspA2 LYS 370 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1jspA2 SER 371 H -0.00 0.16 0.03 -0.55 8.46 8.10 1jspA2 SER 371 HA -0.01 0.22 0.88 -0.75 4.49 4.82 1jspA2 SER 371 HB2 0.00 -0.04 -0.14 -0.04 3.95 3.74 1jspA2 SER 371 HB3 -0.00 -0.00 0.24 -0.04 3.93 4.12 1jspA2 LYS 372 H -0.01 0.15 -0.06 -0.55 8.42 7.95 1jspA2 LYS 372 HA -0.01 0.23 0.88 -0.75 4.32 4.67 1jspA2 LYS 372 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 1jspA2 LYS 372 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.73 1jspA2 LYS 372 HG2 -0.01 -0.08 0.08 -0.04 1.46 1.41 1jspA2 LYS 372 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 1jspA2 LYS 372 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.53 1jspA2 LYS 372 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1jspA2 LYS 372 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1jspA2 LYS 372 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.97 1jspA2 LYS 373 H -0.01 0.02 0.10 -0.55 8.42 7.98 1jspA2 LYS 373 HA -0.01 0.23 0.92 -0.75 4.32 4.70 1jspA2 LYS 373 HB2 -0.01 0.04 -0.09 -0.04 1.87 1.78 1jspA2 LYS 373 HB3 -0.01 -0.15 0.19 -0.04 1.79 1.77 1jspA2 LYS 373 HG2 -0.01 0.24 -0.07 -0.04 1.46 1.57 1jspA2 LYS 373 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.42 1jspA2 LYS 373 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1jspA2 LYS 373 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1jspA2 LYS 373 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1jspA2 LYS 373 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1jspA2 GLY 374 H -0.01 0.01 0.15 -0.55 8.43 8.03 1jspA2 GLY 374 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1jspA2 GLY 374 HA3 -0.02 0.15 0.46 -0.51 4.01 4.09 1jspA2 GLN 375 H -0.02 0.16 0.06 -0.55 8.47 8.13 1jspA2 GLN 375 HA -0.02 0.18 0.87 -0.75 4.36 4.63 1jspA2 GLN 375 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 1jspA2 GLN 375 HB3 -0.02 0.02 0.24 -0.04 2.02 2.22 1jspA2 GLN 375 HG2 -0.01 0.01 0.02 -0.04 2.40 2.37 1jspA2 GLN 375 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.27 1jspA2 GLN 375 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1jspA2 GLN 375 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1jspA2 SER 376 H -0.03 0.24 -0.14 -0.55 8.46 7.98 1jspA2 SER 376 HA -0.04 0.13 0.47 -0.75 4.49 4.29 1jspA2 SER 376 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 1jspA2 SER 376 HB3 -0.03 0.12 -0.24 -0.04 3.93 3.74 1jspA2 THR 377 H -0.07 0.14 0.01 -0.55 8.28 7.82 1jspA2 THR 377 HA -0.08 0.09 0.48 -0.75 4.39 4.12 1jspA2 THR 377 HB -0.12 0.05 0.11 -0.04 4.32 4.32 1jspA2 THR 377 HG23 -0.05 0.02 0.05 -0.04 1.22 1.19 1jspA2 SER 378 H -0.09 0.35 0.26 -0.55 8.46 8.44 1jspA2 SER 378 HA -0.19 0.13 0.58 -0.75 4.49 4.26 1jspA2 SER 378 HB2 -0.06 0.11 0.11 -0.04 3.95 4.08 1jspA2 SER 378 HB3 -0.05 -0.01 0.16 -0.04 3.93 3.99 1jspA2 ARG 379 H -0.19 0.14 -0.69 -0.55 8.46 7.16 1jspA2 ARG 379 HA 0.01 0.15 0.80 -0.75 4.34 4.54 1jspA2 ARG 379 HB2 -0.05 -0.05 0.04 -0.04 1.90 1.80 1jspA2 ARG 379 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 1jspA2 ARG 379 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 1jspA2 ARG 379 HG3 -0.03 0.22 -0.54 -0.04 1.67 1.28 1jspA2 ARG 379 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 1jspA2 ARG 379 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1jspA2 HIS 380 H 0.27 0.27 0.08 -0.55 8.41 8.49 1jspA2 HIS 380 HA -0.11 0.08 0.41 -0.75 4.63 4.27 1jspA2 HIS 380 HB2 -0.09 -0.04 0.05 -0.04 3.26 3.14 1jspA2 HIS 380 HB3 -0.07 0.24 -0.24 -0.04 3.20 3.09 1jspA2 HIS 380 HD2 -0.04 0.01 -0.08 -0.04 6.97 6.82 1jspA2 HIS 380 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1jspA2 LYS 381 H -0.17 0.19 0.04 -0.55 8.42 7.93 1jspA2 LYS 381 HA 0.07 0.06 0.21 -0.75 4.32 3.90 1jspA2 LYS 381 HB2 -0.39 0.25 -0.29 -0.04 1.87 1.40 1jspA2 LYS 381 HB3 -0.10 0.00 0.08 -0.04 1.79 1.73 1jspA2 LYS 381 HG2 -0.10 0.03 -0.03 -0.04 1.46 1.32 1jspA2 LYS 381 HG3 -0.21 -0.05 -0.05 -0.04 1.46 1.10 1jspA2 LYS 381 HD2 -1.19 0.00 -0.22 -0.04 1.69 0.24 1jspA2 LYS 381 HD3 -0.36 0.03 -0.08 -0.04 1.68 1.23 1jspA2 LYS 381 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 1jspA2 LYS 381 HE3 -0.12 -0.01 -0.05 -0.04 2.99 2.77 1jspA2 LEU 383 H 0.04 0.17 0.11 -0.55 8.37 8.14 1jspA2 LEU 383 HA 0.03 0.08 0.14 -0.75 4.35 3.84 1jspA2 LEU 383 HB2 0.03 -0.04 0.12 -0.04 1.64 1.70 1jspA2 LEU 383 HB3 0.03 0.01 -0.06 -0.04 1.64 1.57 1jspA2 LEU 383 HG 0.01 -0.02 0.02 -0.04 1.64 1.62 1jspA2 LEU 383 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1jspA2 LEU 383 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1jspA2 MET 384 H 0.07 0.11 -0.20 -0.55 8.47 7.90 1jspA2 MET 384 HA 0.07 0.08 0.46 -0.75 4.52 4.37 1jspA2 MET 384 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 1jspA2 MET 384 HB3 0.12 0.00 -0.07 -0.04 2.03 2.04 1jspA2 MET 384 HG2 0.12 0.05 0.15 -0.04 2.63 2.91 1jspA2 MET 384 HG3 0.07 -0.01 0.03 -0.04 2.56 2.61 1jspA2 MET 384 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 1jspA2 PHE 385 H 0.16 0.13 -0.05 -0.55 8.34 8.03 1jspA2 PHE 385 HA -0.01 0.18 0.85 -0.75 4.62 4.89 1jspA2 PHE 385 HB2 -0.00 -0.02 -0.10 -0.04 3.15 2.99 1jspA2 PHE 385 HB3 -0.02 -0.14 0.01 -0.04 3.06 2.87 1jspA2 PHE 385 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 1jspA2 PHE 385 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 1jspA2 PHE 385 HZ 0.00 -0.01 0.01 -0.04 7.32 7.29 1jspA2 LYS 386 H 0.13 0.15 -0.16 -0.55 8.42 7.98 1jspA2 LYS 386 HA 0.03 0.09 0.20 -0.75 4.32 3.89 1jspA2 LYS 386 HB2 0.03 0.02 -0.10 -0.04 1.87 1.78 1jspA2 LYS 386 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1jspA2 LYS 386 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 1jspA2 LYS 386 HG3 0.06 -0.17 0.07 -0.04 1.46 1.38 1jspA2 LYS 386 HD2 -0.04 -0.06 0.11 -0.04 1.69 1.66 1jspA2 LYS 386 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 1jspA2 LYS 386 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1jspA2 LYS 386 HE3 -0.01 0.03 0.01 -0.04 2.99 2.99