============================================================================= 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 -37.341 15.349 -14.918 -99.200 -91.000 HIS 14 0.900 -19.839 3.099 7.071 -99.200 -91.000 PHE 18 1.000 -18.577 -6.886 -3.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA15 SER 367 HA -0.04 -0.04 0.21 -0.75 4.49 3.86 1jspA15 SER 367 HB2 0.06 -0.01 0.00 -0.04 3.95 3.96 1jspA15 SER 367 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1jspA15 HIS 368 H 0.05 0.28 0.11 -0.55 8.41 8.30 1jspA15 HIS 368 HA -0.00 -0.01 0.53 -0.75 4.63 4.39 1jspA15 HIS 368 HB2 -0.00 -0.07 -0.35 -0.04 3.26 2.80 1jspA15 HIS 368 HB3 -0.00 0.03 -0.01 -0.04 3.20 3.18 1jspA15 HIS 368 HD2 -0.00 -0.11 0.09 -0.04 6.97 6.90 1jspA15 HIS 368 HE1 -0.00 -0.05 0.03 -0.04 7.75 7.69 1jspA15 LEU 369 H 0.11 0.08 0.12 -0.55 8.37 8.13 1jspA15 LEU 369 HA 0.04 0.11 0.38 -0.75 4.35 4.12 1jspA15 LEU 369 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 1jspA15 LEU 369 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 1jspA15 LEU 369 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 1jspA15 LEU 369 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 1jspA15 LEU 369 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1jspA15 LYS 370 H 0.02 0.13 0.07 -0.55 8.42 8.09 1jspA15 LYS 370 HA 0.02 0.20 0.56 -0.75 4.32 4.35 1jspA15 LYS 370 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1jspA15 LYS 370 HB3 0.01 0.05 0.12 -0.04 1.79 1.92 1jspA15 LYS 370 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 1jspA15 LYS 370 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.35 1jspA15 LYS 370 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1jspA15 LYS 370 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1jspA15 LYS 370 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1jspA15 LYS 370 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1jspA15 SER 371 H 0.02 0.40 -0.61 -0.55 8.46 7.73 1jspA15 SER 371 HA 0.00 0.04 0.33 -0.75 4.49 4.11 1jspA15 SER 371 HB2 -0.02 0.00 0.01 -0.04 3.95 3.91 1jspA15 SER 371 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.85 1jspA15 LYS 372 H -0.01 0.11 -0.21 -0.55 8.42 7.76 1jspA15 LYS 372 HA -0.02 0.15 0.82 -0.75 4.32 4.51 1jspA15 LYS 372 HB2 -0.04 -0.03 -0.04 -0.04 1.87 1.71 1jspA15 LYS 372 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 1jspA15 LYS 372 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.31 1jspA15 LYS 372 HG3 -0.02 -0.00 -0.11 -0.04 1.46 1.30 1jspA15 LYS 372 HD2 -0.03 0.04 -0.08 -0.04 1.69 1.58 1jspA15 LYS 372 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 1jspA15 LYS 372 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1jspA15 LYS 372 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1jspA15 LYS 373 H -0.01 0.22 0.05 -0.55 8.42 8.13 1jspA15 LYS 373 HA -0.00 0.11 0.74 -0.75 4.32 4.41 1jspA15 LYS 373 HB2 -0.00 0.10 -0.40 -0.04 1.87 1.53 1jspA15 LYS 373 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 1jspA15 LYS 373 HG2 -0.00 -0.00 0.09 -0.04 1.46 1.50 1jspA15 LYS 373 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.40 1jspA15 LYS 373 HD2 -0.00 0.00 -0.35 -0.04 1.69 1.30 1jspA15 LYS 373 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1jspA15 LYS 373 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1jspA15 LYS 373 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1jspA15 GLY 374 H -0.00 0.24 0.15 -0.55 8.43 8.27 1jspA15 GLY 374 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1jspA15 GLY 374 HA3 -0.01 0.17 0.80 -0.51 4.01 4.46 1jspA15 GLN 375 H -0.01 0.18 0.04 -0.55 8.47 8.14 1jspA15 GLN 375 HA -0.01 0.12 0.66 -0.75 4.36 4.38 1jspA15 GLN 375 HB2 -0.00 -0.07 -0.32 -0.04 2.15 1.72 1jspA15 GLN 375 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1jspA15 GLN 375 HG2 -0.00 0.04 0.13 -0.04 2.40 2.52 1jspA15 GLN 375 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 1jspA15 GLN 375 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1jspA15 GLN 375 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1jspA15 SER 376 H -0.01 0.17 0.07 -0.55 8.46 8.14 1jspA15 SER 376 HA -0.01 0.21 0.89 -0.75 4.49 4.82 1jspA15 SER 376 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 1jspA15 SER 376 HB3 -0.02 -0.11 0.10 -0.04 3.93 3.86 1jspA15 THR 377 H -0.02 -0.01 0.14 -0.55 8.28 7.85 1jspA15 THR 377 HA -0.01 0.21 0.72 -0.75 4.39 4.56 1jspA15 THR 377 HB -0.00 0.01 -0.08 -0.04 4.32 4.21 1jspA15 THR 377 HG23 -0.00 0.02 -0.23 -0.04 1.22 0.97 1jspA15 SER 378 H -0.02 -0.03 0.16 -0.55 8.46 8.02 1jspA15 SER 378 HA -0.04 0.02 0.37 -0.75 4.49 4.08 1jspA15 SER 378 HB2 -0.02 -0.14 -0.40 -0.04 3.95 3.35 1jspA15 SER 378 HB3 -0.02 0.13 0.25 -0.04 3.93 4.25 1jspA15 ARG 379 H -0.03 -0.03 -0.06 -0.55 8.46 7.79 1jspA15 ARG 379 HA 0.04 0.13 0.38 -0.75 4.34 4.13 1jspA15 ARG 379 HB2 0.13 -0.06 0.13 -0.04 1.90 2.06 1jspA15 ARG 379 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 1jspA15 ARG 379 HG2 -0.06 -0.11 -0.01 -0.04 1.67 1.44 1jspA15 ARG 379 HG3 -0.16 0.22 -0.35 -0.04 1.67 1.33 1jspA15 ARG 379 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1jspA15 ARG 379 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1jspA15 HIS 380 H 0.28 0.07 0.12 -0.55 8.41 8.33 1jspA15 HIS 380 HA -0.02 0.05 0.41 -0.75 4.63 4.31 1jspA15 HIS 380 HB2 -0.01 -0.00 0.07 -0.04 3.26 3.28 1jspA15 HIS 380 HB3 -0.01 0.01 0.16 -0.04 3.20 3.32 1jspA15 HIS 380 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 1jspA15 HIS 380 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 1jspA15 LYS 381 H -0.03 0.16 0.13 -0.55 8.42 8.13 1jspA15 LYS 381 HA -0.17 0.14 0.40 -0.75 4.32 3.93 1jspA15 LYS 381 HB2 -0.13 -0.20 0.04 -0.04 1.87 1.55 1jspA15 LYS 381 HB3 -0.19 0.24 -0.33 -0.04 1.79 1.48 1jspA15 LYS 381 HG2 -0.10 0.20 -0.17 -0.04 1.46 1.35 1jspA15 LYS 381 HG3 -0.08 -0.05 0.08 -0.04 1.46 1.38 1jspA15 LYS 381 HD2 -0.14 -0.17 0.02 -0.04 1.69 1.36 1jspA15 LYS 381 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.46 1jspA15 LYS 381 HE2 -0.07 -0.00 0.09 -0.04 2.99 2.96 1jspA15 LYS 381 HE3 -0.13 -0.03 0.04 -0.04 2.99 2.83 1jspA15 LEU 383 H 0.01 0.18 0.07 -0.55 8.37 8.09 1jspA15 LEU 383 HA 0.02 -0.01 0.28 -0.75 4.35 3.88 1jspA15 LEU 383 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 1jspA15 LEU 383 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 1jspA15 LEU 383 HG 0.02 0.01 0.07 -0.04 1.64 1.71 1jspA15 LEU 383 HD13 0.05 -0.01 0.08 -0.04 0.93 1.01 1jspA15 LEU 383 HD23 0.01 0.00 0.09 -0.04 0.89 0.95 1jspA15 MET 384 H 0.02 0.14 -0.06 -0.55 8.47 8.03 1jspA15 MET 384 HA 0.07 0.24 0.73 -0.75 4.52 4.80 1jspA15 MET 384 HB2 0.03 0.02 0.01 -0.04 2.15 2.16 1jspA15 MET 384 HB3 0.03 -0.06 0.03 -0.04 2.03 1.98 1jspA15 MET 384 HG2 0.05 0.01 -0.05 -0.04 2.63 2.60 1jspA15 MET 384 HG3 0.04 0.04 0.10 -0.04 2.56 2.71 1jspA15 MET 384 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1jspA15 PHE 385 H 0.07 0.04 -0.36 -0.55 8.34 7.54 1jspA15 PHE 385 HA -0.02 0.02 0.22 -0.75 4.62 4.09 1jspA15 PHE 385 HB2 -0.01 -0.02 -0.48 -0.04 3.15 2.60 1jspA15 PHE 385 HB3 -0.01 0.12 0.25 -0.04 3.06 3.38 1jspA15 PHE 385 HD2 -0.01 0.00 0.02 -0.04 7.28 7.25 1jspA15 PHE 385 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1jspA15 PHE 385 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1jspA15 LYS 386 H -0.04 -0.01 -0.25 -0.55 8.42 7.57 1jspA15 LYS 386 HA 0.02 0.20 0.26 -0.75 4.32 4.05 1jspA15 LYS 386 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.77 1jspA15 LYS 386 HB3 -0.07 0.07 0.04 -0.04 1.79 1.79 1jspA15 LYS 386 HG2 -0.00 0.12 -0.11 -0.04 1.46 1.42 1jspA15 LYS 386 HG3 -0.01 -0.20 -0.20 -0.04 1.46 1.02 1jspA15 LYS 386 HD2 -0.04 -0.21 0.05 -0.04 1.69 1.46 1jspA15 LYS 386 HD3 -0.10 0.12 0.03 -0.04 1.68 1.69 1jspA15 LYS 386 HE2 0.00 0.07 -0.02 -0.04 2.99 2.99 1jspA15 LYS 386 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93