============================================================================= 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 -14.000 3.261 14.920 -99.200 -91.000 HIS 14 0.900 -19.016 -1.095 3.149 -99.200 -91.000 PHE 18 1.000 -22.649 -5.854 1.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA8 SER 367 HA 0.09 -0.03 0.13 -0.75 4.49 3.93 1jspA8 SER 367 HB2 0.04 0.02 -0.03 -0.04 3.95 3.93 1jspA8 SER 367 HB3 0.06 -0.19 0.09 -0.04 3.93 3.85 1jspA8 HIS 368 H 0.19 0.01 0.09 -0.55 8.41 8.15 1jspA8 HIS 368 HA 0.01 0.12 0.60 -0.75 4.63 4.60 1jspA8 HIS 368 HB2 0.01 -0.11 0.19 -0.04 3.26 3.30 1jspA8 HIS 368 HB3 0.01 0.16 0.02 -0.04 3.20 3.34 1jspA8 HIS 368 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 1jspA8 HIS 368 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1jspA8 LEU 369 H 0.11 -0.08 0.07 -0.55 8.37 7.92 1jspA8 LEU 369 HA 0.04 -0.04 0.34 -0.75 4.35 3.94 1jspA8 LEU 369 HB2 0.02 0.31 -0.32 -0.04 1.64 1.61 1jspA8 LEU 369 HB3 0.02 -0.14 0.10 -0.04 1.64 1.58 1jspA8 LEU 369 HG 0.04 -0.14 -0.41 -0.04 1.64 1.09 1jspA8 LEU 369 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 1jspA8 LEU 369 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1jspA8 LYS 370 H 0.02 -0.01 0.13 -0.55 8.42 8.01 1jspA8 LYS 370 HA 0.01 -0.05 0.35 -0.75 4.32 3.88 1jspA8 LYS 370 HB2 0.01 0.33 -0.59 -0.04 1.87 1.58 1jspA8 LYS 370 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 1jspA8 LYS 370 HG2 -0.00 0.03 -0.00 -0.04 1.46 1.45 1jspA8 LYS 370 HG3 0.00 -0.06 0.09 -0.04 1.46 1.45 1jspA8 LYS 370 HD2 0.01 -0.09 0.08 -0.04 1.69 1.65 1jspA8 LYS 370 HD3 0.00 0.13 -0.12 -0.04 1.68 1.65 1jspA8 LYS 370 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1jspA8 LYS 370 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1jspA8 SER 371 H 0.01 0.08 0.13 -0.55 8.46 8.14 1jspA8 SER 371 HA 0.03 0.18 0.64 -0.75 4.49 4.59 1jspA8 SER 371 HB2 0.02 0.03 -0.36 -0.04 3.95 3.59 1jspA8 SER 371 HB3 0.01 -0.13 0.08 -0.04 3.93 3.86 1jspA8 LYS 372 H 0.01 0.03 0.18 -0.55 8.42 8.09 1jspA8 LYS 372 HA 0.01 0.17 0.70 -0.75 4.32 4.46 1jspA8 LYS 372 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1jspA8 LYS 372 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1jspA8 LYS 372 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1jspA8 LYS 372 HG3 0.01 0.00 -0.04 -0.04 1.46 1.40 1jspA8 LYS 372 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1jspA8 LYS 372 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1jspA8 LYS 372 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1jspA8 LYS 372 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1jspA8 LYS 373 H 0.01 0.19 0.11 -0.55 8.42 8.17 1jspA8 LYS 373 HA 0.00 0.19 0.84 -0.75 4.32 4.59 1jspA8 LYS 373 HB2 0.01 0.07 -0.12 -0.04 1.87 1.78 1jspA8 LYS 373 HB3 0.01 -0.05 0.11 -0.04 1.79 1.81 1jspA8 LYS 373 HG2 0.00 -0.06 -0.06 -0.04 1.46 1.30 1jspA8 LYS 373 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.34 1jspA8 LYS 373 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 1jspA8 LYS 373 HD3 -0.00 0.05 -0.25 -0.04 1.68 1.44 1jspA8 LYS 373 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1jspA8 LYS 373 HE3 -0.04 0.08 -0.05 -0.04 2.99 2.93 1jspA8 GLY 374 H 0.00 0.25 -0.05 -0.55 8.43 8.09 1jspA8 GLY 374 HA2 0.00 0.15 0.91 -0.51 4.01 4.56 1jspA8 GLY 374 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 1jspA8 GLN 375 H 0.00 0.20 0.00 -0.55 8.47 8.13 1jspA8 GLN 375 HA -0.00 -0.05 0.38 -0.75 4.36 3.93 1jspA8 GLN 375 HB2 -0.00 -0.04 -0.48 -0.04 2.15 1.58 1jspA8 GLN 375 HB3 -0.00 0.08 0.26 -0.04 2.02 2.31 1jspA8 GLN 375 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.38 1jspA8 GLN 375 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.39 1jspA8 GLN 375 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1jspA8 GLN 375 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1jspA8 SER 376 H -0.00 0.07 0.00 -0.55 8.46 7.98 1jspA8 SER 376 HA -0.01 0.32 0.81 -0.75 4.49 4.86 1jspA8 SER 376 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.81 1jspA8 SER 376 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 1jspA8 THR 377 H -0.01 0.07 -0.15 -0.55 8.28 7.65 1jspA8 THR 377 HA -0.02 0.03 0.27 -0.75 4.39 3.92 1jspA8 THR 377 HB -0.01 0.16 0.07 -0.04 4.32 4.50 1jspA8 THR 377 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.23 1jspA8 SER 378 H -0.00 -0.12 -0.67 -0.55 8.46 7.11 1jspA8 SER 378 HA 0.03 0.12 0.36 -0.75 4.49 4.24 1jspA8 SER 378 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 1jspA8 SER 378 HB3 0.01 0.06 0.02 -0.04 3.93 3.97 1jspA8 ARG 379 H -0.03 0.85 -0.05 -0.55 8.46 8.68 1jspA8 ARG 379 HA -0.20 0.15 0.83 -0.75 4.34 4.36 1jspA8 ARG 379 HB2 -0.08 -0.02 -0.03 -0.04 1.90 1.72 1jspA8 ARG 379 HB3 -0.18 0.03 0.03 -0.04 1.80 1.63 1jspA8 ARG 379 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 1jspA8 ARG 379 HG3 -0.04 0.23 -0.54 -0.04 1.67 1.28 1jspA8 ARG 379 HD2 -0.03 -0.07 -0.21 -0.04 3.22 2.86 1jspA8 ARG 379 HD3 -0.02 0.03 -0.09 -0.04 3.22 3.10 1jspA8 HIS 380 H -0.71 0.13 0.01 -0.55 8.41 7.30 1jspA8 HIS 380 HA -0.17 0.22 0.79 -0.75 4.63 4.72 1jspA8 HIS 380 HB2 -0.06 -0.11 0.14 -0.04 3.26 3.19 1jspA8 HIS 380 HB3 -0.06 0.07 0.01 -0.04 3.20 3.17 1jspA8 HIS 380 HD2 0.05 -0.18 -0.27 -0.04 6.97 6.53 1jspA8 HIS 380 HE1 0.06 0.06 -0.05 -0.04 7.75 7.78 1jspA8 LYS 381 H 0.04 0.13 0.09 -0.55 8.42 8.13 1jspA8 LYS 381 HA -0.23 0.25 0.71 -0.75 4.32 4.29 1jspA8 LYS 381 HB2 -0.04 0.01 0.07 -0.04 1.87 1.86 1jspA8 LYS 381 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 1jspA8 LYS 381 HG2 -0.64 0.21 -0.38 -0.04 1.46 0.62 1jspA8 LYS 381 HG3 -0.22 0.01 -0.28 -0.04 1.46 0.92 1jspA8 LYS 381 HD2 -0.11 0.02 -0.07 -0.04 1.69 1.49 1jspA8 LYS 381 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1jspA8 LYS 381 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 1jspA8 LYS 381 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1jspA8 LEU 383 H 0.05 0.17 0.10 -0.55 8.37 8.13 1jspA8 LEU 383 HA 0.06 0.02 0.35 -0.75 4.35 4.03 1jspA8 LEU 383 HB2 0.03 -0.05 0.10 -0.04 1.64 1.67 1jspA8 LEU 383 HB3 0.03 0.04 -0.03 -0.04 1.64 1.63 1jspA8 LEU 383 HG 0.02 -0.00 0.04 -0.04 1.64 1.65 1jspA8 LEU 383 HD13 0.03 0.01 0.07 -0.04 0.93 1.00 1jspA8 LEU 383 HD23 0.03 -0.00 0.06 -0.04 0.89 0.93 1jspA8 MET 384 H 0.11 0.09 0.07 -0.55 8.47 8.19 1jspA8 MET 384 HA 0.07 0.16 0.46 -0.75 4.52 4.46 1jspA8 MET 384 HB2 0.08 -0.02 0.06 -0.04 2.15 2.23 1jspA8 MET 384 HB3 0.24 -0.07 0.03 -0.04 2.03 2.19 1jspA8 MET 384 HG2 0.10 0.07 0.09 -0.04 2.63 2.84 1jspA8 MET 384 HG3 0.08 -0.01 0.01 -0.04 2.56 2.61 1jspA8 MET 384 HE3 0.09 -0.01 -0.03 -0.04 2.10 2.11 1jspA8 PHE 385 H 0.30 -0.06 -0.38 -0.55 8.34 7.65 1jspA8 PHE 385 HA 0.01 0.14 0.56 -0.75 4.62 4.57 1jspA8 PHE 385 HB2 0.07 -0.13 -0.08 -0.04 3.15 2.97 1jspA8 PHE 385 HB3 0.04 0.00 0.05 -0.04 3.06 3.11 1jspA8 PHE 385 HD2 -0.14 -0.06 -0.10 -0.04 7.28 6.94 1jspA8 PHE 385 HE2 -0.09 -0.04 -0.01 -0.04 7.38 7.20 1jspA8 PHE 385 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.17 1jspA8 LYS 386 H 0.20 0.01 -0.33 -0.55 8.42 7.74 1jspA8 LYS 386 HA 0.04 0.16 0.38 -0.75 4.32 4.14 1jspA8 LYS 386 HB2 0.10 0.01 0.08 -0.04 1.87 2.02 1jspA8 LYS 386 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 1jspA8 LYS 386 HG2 0.09 -0.01 0.01 -0.04 1.46 1.51 1jspA8 LYS 386 HG3 0.16 0.04 -0.07 -0.04 1.46 1.54 1jspA8 LYS 386 HD2 0.24 -0.05 -0.02 -0.04 1.69 1.82 1jspA8 LYS 386 HD3 0.24 -0.04 0.04 -0.04 1.68 1.88 1jspA8 LYS 386 HE2 0.07 -0.05 0.03 -0.04 2.99 3.00 1jspA8 LYS 386 HE3 0.07 -0.06 0.08 -0.04 2.99 3.04