============================================================================= 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 -25.414 -26.852 -1.687 -99.200 -91.000 HIS 14 0.900 -20.517 -3.499 -1.232 -99.200 -91.000 PHE 18 1.000 -20.890 -5.345 4.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA13 SER 367 HA -0.05 -0.03 0.17 -0.75 4.49 3.82 1jspA13 SER 367 HB2 -0.08 -0.01 0.12 -0.04 3.95 3.94 1jspA13 SER 367 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 1jspA13 HIS 368 H 0.02 0.18 0.12 -0.55 8.41 8.18 1jspA13 HIS 368 HA -0.00 0.17 0.95 -0.75 4.63 4.99 1jspA13 HIS 368 HB2 -0.00 0.03 0.12 -0.04 3.26 3.37 1jspA13 HIS 368 HB3 -0.00 -0.11 0.02 -0.04 3.20 3.06 1jspA13 HIS 368 HD2 -0.00 0.15 0.05 -0.04 6.97 7.13 1jspA13 HIS 368 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 1jspA13 LEU 369 H 0.08 0.19 0.10 -0.55 8.37 8.19 1jspA13 LEU 369 HA 0.03 0.15 0.67 -0.75 4.35 4.45 1jspA13 LEU 369 HB2 0.02 -0.06 0.16 -0.04 1.64 1.72 1jspA13 LEU 369 HB3 0.03 0.13 -0.24 -0.04 1.64 1.52 1jspA13 LEU 369 HG 0.03 -0.00 -0.12 -0.04 1.64 1.50 1jspA13 LEU 369 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1jspA13 LEU 369 HD23 0.03 0.04 -0.23 -0.04 0.89 0.70 1jspA13 LYS 370 H -0.01 0.16 0.09 -0.55 8.42 8.10 1jspA13 LYS 370 HA -0.01 0.14 0.46 -0.75 4.32 4.15 1jspA13 LYS 370 HB2 -0.05 -0.00 0.07 -0.04 1.87 1.85 1jspA13 LYS 370 HB3 -0.04 0.07 0.07 -0.04 1.79 1.86 1jspA13 LYS 370 HG2 -0.05 0.07 0.06 -0.04 1.46 1.49 1jspA13 LYS 370 HG3 -0.08 -0.17 0.12 -0.04 1.46 1.29 1jspA13 LYS 370 HD2 -0.22 0.03 0.04 -0.04 1.69 1.49 1jspA13 LYS 370 HD3 -0.14 0.01 0.03 -0.04 1.68 1.54 1jspA13 LYS 370 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1jspA13 LYS 370 HE3 -0.05 0.01 0.03 -0.04 2.99 2.93 1jspA13 SER 371 H -0.00 -0.00 -0.36 -0.55 8.46 7.55 1jspA13 SER 371 HA -0.01 0.10 0.34 -0.75 4.49 4.17 1jspA13 SER 371 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1jspA13 SER 371 HB3 0.01 -0.07 -0.04 -0.04 3.93 3.79 1jspA13 LYS 372 H 0.00 0.21 -0.60 -0.55 8.42 7.48 1jspA13 LYS 372 HA 0.00 0.00 0.31 -0.75 4.32 3.89 1jspA13 LYS 372 HB2 -0.00 0.09 -0.28 -0.04 1.87 1.63 1jspA13 LYS 372 HB3 0.00 0.15 0.18 -0.04 1.79 2.08 1jspA13 LYS 372 HG2 0.00 -0.06 0.01 -0.04 1.46 1.38 1jspA13 LYS 372 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 1jspA13 LYS 372 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 1jspA13 LYS 372 HD3 0.01 -0.07 -0.10 -0.04 1.68 1.48 1jspA13 LYS 372 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1jspA13 LYS 372 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1jspA13 LYS 373 H 0.01 0.11 -0.07 -0.55 8.42 7.91 1jspA13 LYS 373 HA 0.01 0.25 0.75 -0.75 4.32 4.58 1jspA13 LYS 373 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1jspA13 LYS 373 HB3 0.01 0.01 -0.10 -0.04 1.79 1.67 1jspA13 LYS 373 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1jspA13 LYS 373 HG3 0.01 0.03 -0.15 -0.04 1.46 1.32 1jspA13 LYS 373 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1jspA13 LYS 373 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1jspA13 LYS 373 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1jspA13 LYS 373 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1jspA13 GLY 374 H 0.01 0.14 -0.49 -0.55 8.43 7.54 1jspA13 GLY 374 HA2 0.02 0.24 0.88 -0.51 4.01 4.64 1jspA13 GLY 374 HA3 0.02 -0.02 0.31 -0.51 4.01 3.81 1jspA13 GLN 375 H 0.02 0.15 -0.26 -0.55 8.47 7.84 1jspA13 GLN 375 HA 0.01 0.00 0.40 -0.75 4.36 4.03 1jspA13 GLN 375 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1jspA13 GLN 375 HB3 0.02 0.12 0.01 -0.04 2.02 2.12 1jspA13 GLN 375 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 1jspA13 GLN 375 HG3 0.01 -0.17 0.15 -0.04 2.39 2.33 1jspA13 GLN 375 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1jspA13 GLN 375 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1jspA13 SER 376 H 0.01 0.03 0.13 -0.55 8.46 8.08 1jspA13 SER 376 HA 0.04 0.04 0.32 -0.75 4.49 4.13 1jspA13 SER 376 HB2 -0.02 0.00 0.10 -0.04 3.95 4.00 1jspA13 SER 376 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1jspA13 THR 377 H 0.05 0.05 0.05 -0.55 8.28 7.88 1jspA13 THR 377 HA 0.03 0.23 0.84 -0.75 4.39 4.74 1jspA13 THR 377 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1jspA13 THR 377 HG23 0.05 0.06 -0.14 -0.04 1.22 1.15 1jspA13 SER 378 H 0.06 0.08 0.19 -0.55 8.46 8.24 1jspA13 SER 378 HA 0.02 0.14 0.61 -0.75 4.49 4.51 1jspA13 SER 378 HB2 0.02 0.00 -0.00 -0.04 3.95 3.92 1jspA13 SER 378 HB3 0.02 0.16 -0.10 -0.04 3.93 3.97 1jspA13 ARG 379 H 0.05 0.02 0.19 -0.55 8.46 8.17 1jspA13 ARG 379 HA 0.04 0.25 0.90 -0.75 4.34 4.78 1jspA13 ARG 379 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.00 1jspA13 ARG 379 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 1jspA13 ARG 379 HG2 0.02 -0.03 0.04 -0.04 1.67 1.65 1jspA13 ARG 379 HG3 0.02 -0.00 -0.19 -0.04 1.67 1.46 1jspA13 ARG 379 HD2 -0.05 0.00 -0.09 -0.04 3.22 3.05 1jspA13 ARG 379 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 1jspA13 HIS 380 H 0.03 0.28 0.20 -0.55 8.41 8.38 1jspA13 HIS 380 HA -0.00 0.10 0.43 -0.75 4.63 4.40 1jspA13 HIS 380 HB2 0.02 0.09 -0.64 -0.04 3.26 2.70 1jspA13 HIS 380 HB3 0.01 -0.03 -0.13 -0.04 3.20 3.01 1jspA13 HIS 380 HD2 0.09 -0.05 -0.13 -0.04 6.97 6.83 1jspA13 HIS 380 HE1 0.11 0.10 -0.12 -0.04 7.75 7.79 1jspA13 LYS 381 H -0.59 0.19 0.02 -0.55 8.42 7.49 1jspA13 LYS 381 HA -0.21 0.27 0.75 -0.75 4.32 4.38 1jspA13 LYS 381 HB2 -1.74 0.00 0.03 -0.04 1.87 0.12 1jspA13 LYS 381 HB3 -0.54 0.02 0.08 -0.04 1.79 1.31 1jspA13 LYS 381 HG2 -0.30 0.02 0.04 -0.04 1.46 1.17 1jspA13 LYS 381 HG3 -0.42 0.04 -0.08 -0.04 1.46 0.95 1jspA13 LYS 381 HD2 -1.35 -0.00 -0.04 -0.04 1.69 0.26 1jspA13 LYS 381 HD3 -0.48 0.02 -0.01 -0.04 1.68 1.17 1jspA13 LYS 381 HE2 -0.25 0.00 -0.03 -0.04 2.99 2.68 1jspA13 LYS 381 HE3 -0.25 0.01 -0.03 -0.04 2.99 2.68 1jspA13 LEU 383 H 0.08 0.19 0.08 -0.55 8.37 8.18 1jspA13 LEU 383 HA 0.13 -0.05 0.21 -0.75 4.35 3.88 1jspA13 LEU 383 HB2 0.05 -0.00 0.11 -0.04 1.64 1.76 1jspA13 LEU 383 HB3 0.06 0.04 -0.02 -0.04 1.64 1.67 1jspA13 LEU 383 HG 0.03 0.02 0.00 -0.04 1.64 1.66 1jspA13 LEU 383 HD13 0.05 0.00 -0.06 -0.04 0.93 0.89 1jspA13 LEU 383 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 1jspA13 MET 384 H 0.09 0.16 0.48 -0.55 8.47 8.65 1jspA13 MET 384 HA 0.07 0.07 0.38 -0.75 4.52 4.28 1jspA13 MET 384 HB2 0.08 0.02 0.13 -0.04 2.15 2.35 1jspA13 MET 384 HB3 0.07 -0.05 0.17 -0.04 2.03 2.17 1jspA13 MET 384 HG2 0.08 -0.08 0.08 -0.04 2.63 2.66 1jspA13 MET 384 HG3 0.19 0.13 0.12 -0.04 2.56 2.96 1jspA13 MET 384 HE3 0.04 -0.02 0.01 -0.04 2.10 2.09 1jspA13 PHE 385 H 0.24 -0.06 -0.82 -0.55 8.34 7.14 1jspA13 PHE 385 HA -0.06 0.17 0.71 -0.75 4.62 4.69 1jspA13 PHE 385 HB2 -0.17 0.19 0.05 -0.04 3.15 3.19 1jspA13 PHE 385 HB3 -0.70 -0.09 -0.09 -0.04 3.06 2.14 1jspA13 PHE 385 HD2 -0.24 0.01 -0.08 -0.04 7.28 6.93 1jspA13 PHE 385 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.25 1jspA13 PHE 385 HZ -0.05 0.00 -0.01 -0.04 7.32 7.22 1jspA13 LYS 386 H 0.36 -0.12 -0.35 -0.55 8.42 7.76 1jspA13 LYS 386 HA 0.41 0.09 0.21 -0.75 4.32 4.28 1jspA13 LYS 386 HB2 0.30 -0.12 0.02 -0.04 1.87 2.02 1jspA13 LYS 386 HB3 0.11 0.07 0.05 -0.04 1.79 1.98 1jspA13 LYS 386 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1jspA13 LYS 386 HG3 -0.21 -0.01 -0.01 -0.04 1.46 1.19 1jspA13 LYS 386 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.44 1jspA13 LYS 386 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1jspA13 LYS 386 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.90 1jspA13 LYS 386 HE3 -0.22 -0.00 -0.02 -0.04 2.99 2.72