============================================================================= 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 -41.701 -11.490 -3.193 -99.200 -91.000 HIS 14 0.900 -20.716 -3.244 2.443 -99.200 -91.000 PHE 18 1.000 -19.819 -6.607 5.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA12 SER 367 HA -0.03 -0.06 0.15 -0.75 4.49 3.79 1jspA12 SER 367 HB2 -0.18 0.08 0.01 -0.04 3.95 3.82 1jspA12 SER 367 HB3 -0.26 -0.12 0.14 -0.04 3.93 3.65 1jspA12 HIS 368 H -0.43 0.03 0.09 -0.55 8.41 7.55 1jspA12 HIS 368 HA 0.00 0.19 0.72 -0.75 4.63 4.78 1jspA12 HIS 368 HB2 0.00 -0.04 0.09 -0.04 3.26 3.27 1jspA12 HIS 368 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 1jspA12 HIS 368 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1jspA12 HIS 368 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 1jspA12 LEU 369 H 0.16 0.19 0.11 -0.55 8.37 8.29 1jspA12 LEU 369 HA 0.11 0.05 0.50 -0.75 4.35 4.26 1jspA12 LEU 369 HB2 -0.01 0.22 -0.45 -0.04 1.64 1.36 1jspA12 LEU 369 HB3 0.03 -0.03 -0.04 -0.04 1.64 1.55 1jspA12 LEU 369 HG 0.02 -0.06 0.01 -0.04 1.64 1.58 1jspA12 LEU 369 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1jspA12 LEU 369 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.62 1jspA12 LYS 370 H 0.08 0.20 0.05 -0.55 8.42 8.19 1jspA12 LYS 370 HA 0.03 0.19 0.92 -0.75 4.32 4.72 1jspA12 LYS 370 HB2 0.04 -0.01 0.16 -0.04 1.87 2.02 1jspA12 LYS 370 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 1jspA12 LYS 370 HG2 0.01 0.04 -0.05 -0.04 1.46 1.41 1jspA12 LYS 370 HG3 0.05 -0.01 -0.48 -0.04 1.46 0.98 1jspA12 LYS 370 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.61 1jspA12 LYS 370 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 1jspA12 LYS 370 HE2 -0.07 0.03 -0.07 -0.04 2.99 2.85 1jspA12 LYS 370 HE3 -0.21 -0.03 -0.09 -0.04 2.99 2.62 1jspA12 SER 371 H 0.02 0.22 0.01 -0.55 8.46 8.16 1jspA12 SER 371 HA 0.01 0.07 0.39 -0.75 4.49 4.21 1jspA12 SER 371 HB2 0.01 0.02 0.22 -0.04 3.95 4.16 1jspA12 SER 371 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1jspA12 LYS 372 H 0.01 0.30 0.24 -0.55 8.42 8.41 1jspA12 LYS 372 HA 0.01 0.14 0.66 -0.75 4.32 4.37 1jspA12 LYS 372 HB2 0.01 -0.00 0.15 -0.04 1.87 1.98 1jspA12 LYS 372 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 1jspA12 LYS 372 HG2 0.01 0.07 0.12 -0.04 1.46 1.63 1jspA12 LYS 372 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.34 1jspA12 LYS 372 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1jspA12 LYS 372 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 1jspA12 LYS 372 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1jspA12 LYS 372 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1jspA12 LYS 373 H 0.00 0.25 -0.43 -0.55 8.42 7.70 1jspA12 LYS 373 HA -0.00 -0.01 0.25 -0.75 4.32 3.80 1jspA12 LYS 373 HB2 -0.00 0.25 -0.08 -0.04 1.87 1.99 1jspA12 LYS 373 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 1jspA12 LYS 373 HG2 -0.00 -0.05 -0.19 -0.04 1.46 1.18 1jspA12 LYS 373 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.34 1jspA12 LYS 373 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1jspA12 LYS 373 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1jspA12 LYS 373 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1jspA12 LYS 373 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jspA12 GLY 374 H -0.00 0.03 -0.29 -0.55 8.43 7.62 1jspA12 GLY 374 HA2 -0.00 0.07 0.49 -0.51 4.01 4.05 1jspA12 GLY 374 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 1jspA12 GLN 375 H -0.01 0.23 0.09 -0.55 8.47 8.24 1jspA12 GLN 375 HA -0.00 0.16 0.71 -0.75 4.36 4.47 1jspA12 GLN 375 HB2 -0.01 -0.07 -0.11 -0.04 2.15 1.92 1jspA12 GLN 375 HB3 -0.01 0.14 0.07 -0.04 2.02 2.18 1jspA12 GLN 375 HG2 -0.00 0.09 0.11 -0.04 2.40 2.55 1jspA12 GLN 375 HG3 -0.00 -0.14 -0.32 -0.04 2.39 1.89 1jspA12 GLN 375 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.80 1jspA12 GLN 375 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1jspA12 SER 376 H -0.00 0.14 0.12 -0.55 8.46 8.17 1jspA12 SER 376 HA -0.01 0.19 0.82 -0.75 4.49 4.75 1jspA12 SER 376 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.91 1jspA12 SER 376 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 1jspA12 THR 377 H -0.00 0.10 0.09 -0.55 8.28 7.92 1jspA12 THR 377 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 1jspA12 THR 377 HB -0.01 0.21 0.17 -0.04 4.32 4.66 1jspA12 THR 377 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.19 1jspA12 SER 378 H -0.00 0.10 0.03 -0.55 8.46 8.04 1jspA12 SER 378 HA -0.00 0.22 0.49 -0.75 4.49 4.44 1jspA12 SER 378 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 1jspA12 SER 378 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 1jspA12 ARG 379 H -0.00 0.04 -0.63 -0.55 8.46 7.32 1jspA12 ARG 379 HA 0.01 0.08 0.53 -0.75 4.34 4.21 1jspA12 ARG 379 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.88 1jspA12 ARG 379 HB3 -0.02 0.04 0.08 -0.04 1.80 1.85 1jspA12 ARG 379 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.67 1jspA12 ARG 379 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.53 1jspA12 ARG 379 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1jspA12 ARG 379 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 1jspA12 HIS 380 H 0.06 0.30 0.22 -0.55 8.41 8.44 1jspA12 HIS 380 HA -0.14 0.19 0.81 -0.75 4.63 4.73 1jspA12 HIS 380 HB2 -0.11 0.07 -0.28 -0.04 3.26 2.90 1jspA12 HIS 380 HB3 -0.08 0.01 -0.06 -0.04 3.20 3.03 1jspA12 HIS 380 HD2 -0.08 -0.04 -0.40 -0.04 6.97 6.41 1jspA12 HIS 380 HE1 -0.86 0.03 -0.07 -0.04 7.75 6.81 1jspA12 LYS 381 H -1.11 0.18 0.02 -0.55 8.42 6.95 1jspA12 LYS 381 HA -0.04 0.11 0.26 -0.75 4.32 3.89 1jspA12 LYS 381 HB2 -0.44 -0.01 0.11 -0.04 1.87 1.49 1jspA12 LYS 381 HB3 0.16 0.11 0.07 -0.04 1.79 2.09 1jspA12 LYS 381 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 1jspA12 LYS 381 HG3 -0.07 -0.01 -0.02 -0.04 1.46 1.33 1jspA12 LYS 381 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.63 1jspA12 LYS 381 HD3 0.19 0.04 0.04 -0.04 1.68 1.91 1jspA12 LYS 381 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1jspA12 LYS 381 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1jspA12 LEU 383 H 0.07 0.15 0.08 -0.55 8.37 8.12 1jspA12 LEU 383 HA 0.07 -0.05 0.17 -0.75 4.35 3.78 1jspA12 LEU 383 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1jspA12 LEU 383 HB3 0.05 0.01 -0.03 -0.04 1.64 1.62 1jspA12 LEU 383 HG 0.03 -0.05 0.10 -0.04 1.64 1.68 1jspA12 LEU 383 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 1jspA12 LEU 383 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1jspA12 MET 384 H 0.11 0.15 -0.48 -0.55 8.47 7.70 1jspA12 MET 384 HA 0.07 0.04 0.44 -0.75 4.52 4.32 1jspA12 MET 384 HB2 0.06 0.01 0.16 -0.04 2.15 2.34 1jspA12 MET 384 HB3 0.06 -0.04 0.08 -0.04 2.03 2.08 1jspA12 MET 384 HG2 0.08 -0.07 -0.02 -0.04 2.63 2.58 1jspA12 MET 384 HG3 0.17 0.35 0.02 -0.04 2.56 3.06 1jspA12 MET 384 HE3 0.03 -0.00 0.04 -0.04 2.10 2.13 1jspA12 PHE 385 H 0.17 0.65 0.14 -0.55 8.34 8.75 1jspA12 PHE 385 HA 0.07 0.07 0.47 -0.75 4.62 4.47 1jspA12 PHE 385 HB2 0.20 0.22 -0.61 -0.04 3.15 2.92 1jspA12 PHE 385 HB3 0.48 -0.06 -0.19 -0.04 3.06 3.25 1jspA12 PHE 385 HD2 0.07 0.05 -0.05 -0.04 7.28 7.31 1jspA12 PHE 385 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 1jspA12 PHE 385 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 1jspA12 LYS 386 H 0.21 0.19 0.01 -0.55 8.42 8.28 1jspA12 LYS 386 HA 0.13 0.11 0.26 -0.75 4.32 4.06 1jspA12 LYS 386 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 1jspA12 LYS 386 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1jspA12 LYS 386 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.43 1jspA12 LYS 386 HG3 -0.04 -0.03 -0.07 -0.04 1.46 1.28 1jspA12 LYS 386 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1jspA12 LYS 386 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1jspA12 LYS 386 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 1jspA12 LYS 386 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85