============================================================================= 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 -27.326 -9.640 -21.582 -99.200 -91.000 HIS 14 0.900 -18.728 -0.666 6.071 -99.200 -91.000 PHE 18 1.000 -18.938 -12.565 -0.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA3 SER 367 HA 0.04 -0.06 0.15 -0.75 4.49 3.86 1jspA3 SER 367 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 1jspA3 SER 367 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1jspA3 HIS 368 H 0.11 0.15 -0.01 -0.55 8.41 8.11 1jspA3 HIS 368 HA -0.00 0.18 0.91 -0.75 4.63 4.97 1jspA3 HIS 368 HB2 -0.00 0.05 -0.10 -0.04 3.26 3.17 1jspA3 HIS 368 HB3 -0.00 -0.02 0.23 -0.04 3.20 3.36 1jspA3 HIS 368 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.95 1jspA3 HIS 368 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 1jspA3 LEU 369 H 0.10 0.22 -0.08 -0.55 8.37 8.06 1jspA3 LEU 369 HA -0.04 0.21 0.86 -0.75 4.35 4.62 1jspA3 LEU 369 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.55 1jspA3 LEU 369 HB3 0.00 0.00 0.19 -0.04 1.64 1.80 1jspA3 LEU 369 HG -0.02 0.12 0.06 -0.04 1.64 1.75 1jspA3 LEU 369 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1jspA3 LEU 369 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1jspA3 LYS 370 H 0.08 0.25 -0.03 -0.55 8.42 8.16 1jspA3 LYS 370 HA 0.01 0.08 0.50 -0.75 4.32 4.15 1jspA3 LYS 370 HB2 0.03 0.03 0.07 -0.04 1.87 1.95 1jspA3 LYS 370 HB3 0.02 0.14 -0.22 -0.04 1.79 1.70 1jspA3 LYS 370 HG2 0.05 0.02 -0.15 -0.04 1.46 1.33 1jspA3 LYS 370 HG3 0.11 -0.13 -0.05 -0.04 1.46 1.36 1jspA3 LYS 370 HD2 0.05 0.08 -0.42 -0.04 1.69 1.36 1jspA3 LYS 370 HD3 0.03 0.04 -0.09 -0.04 1.68 1.62 1jspA3 LYS 370 HE2 0.02 0.01 -0.06 -0.04 2.99 2.93 1jspA3 LYS 370 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1jspA3 SER 371 H 0.02 0.17 0.03 -0.55 8.46 8.14 1jspA3 SER 371 HA 0.07 0.13 0.60 -0.75 4.49 4.55 1jspA3 SER 371 HB2 0.01 -0.06 -0.27 -0.04 3.95 3.60 1jspA3 SER 371 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 1jspA3 LYS 372 H 0.01 0.06 0.11 -0.55 8.42 8.05 1jspA3 LYS 372 HA 0.01 0.05 0.37 -0.75 4.32 4.00 1jspA3 LYS 372 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1jspA3 LYS 372 HB3 0.01 0.02 -0.07 -0.04 1.79 1.70 1jspA3 LYS 372 HG2 0.01 -0.17 0.17 -0.04 1.46 1.43 1jspA3 LYS 372 HG3 0.01 0.07 0.08 -0.04 1.46 1.58 1jspA3 LYS 372 HD2 0.01 0.07 0.03 -0.04 1.69 1.75 1jspA3 LYS 372 HD3 0.01 -0.11 0.02 -0.04 1.68 1.56 1jspA3 LYS 372 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 1jspA3 LYS 372 HE3 0.01 0.07 0.04 -0.04 2.99 3.07 1jspA3 LYS 373 H 0.01 0.04 0.17 -0.55 8.42 8.08 1jspA3 LYS 373 HA 0.01 0.17 0.45 -0.75 4.32 4.19 1jspA3 LYS 373 HB2 0.01 -0.18 0.23 -0.04 1.87 1.88 1jspA3 LYS 373 HB3 0.01 0.08 0.00 -0.04 1.79 1.83 1jspA3 LYS 373 HG2 0.01 0.07 0.04 -0.04 1.46 1.53 1jspA3 LYS 373 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1jspA3 LYS 373 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1jspA3 LYS 373 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1jspA3 LYS 373 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 1jspA3 LYS 373 HE3 0.01 -0.12 0.12 -0.04 2.99 2.96 1jspA3 GLY 374 H 0.01 -0.11 0.07 -0.55 8.43 7.85 1jspA3 GLY 374 HA2 0.01 -0.04 0.21 -0.51 4.01 3.68 1jspA3 GLY 374 HA3 0.01 0.32 0.90 -0.51 4.01 4.72 1jspA3 GLN 375 H 0.01 -0.11 0.18 -0.55 8.47 8.00 1jspA3 GLN 375 HA 0.01 0.22 0.75 -0.75 4.36 4.58 1jspA3 GLN 375 HB2 0.01 -0.11 0.19 -0.04 2.15 2.20 1jspA3 GLN 375 HB3 0.01 0.12 0.07 -0.04 2.02 2.17 1jspA3 GLN 375 HG2 0.01 -0.18 -0.15 -0.04 2.40 2.03 1jspA3 GLN 375 HG3 0.01 0.01 0.03 -0.04 2.39 2.39 1jspA3 GLN 375 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1jspA3 GLN 375 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1jspA3 SER 376 H 0.01 -0.11 0.12 -0.55 8.46 7.93 1jspA3 SER 376 HA 0.01 0.02 0.33 -0.75 4.49 4.10 1jspA3 SER 376 HB2 0.01 0.31 -0.30 -0.04 3.95 3.94 1jspA3 SER 376 HB3 0.01 -0.16 0.15 -0.04 3.93 3.89 1jspA3 THR 377 H 0.02 0.07 0.13 -0.55 8.28 7.95 1jspA3 THR 377 HA 0.01 0.26 0.82 -0.75 4.39 4.72 1jspA3 THR 377 HB 0.02 -0.01 -0.05 -0.04 4.32 4.24 1jspA3 THR 377 HG23 0.01 0.02 0.04 -0.04 1.22 1.26 1jspA3 SER 378 H 0.02 0.04 -0.04 -0.55 8.46 7.93 1jspA3 SER 378 HA 0.02 -0.04 0.31 -0.75 4.49 4.03 1jspA3 SER 378 HB2 0.01 0.16 -0.52 -0.04 3.95 3.57 1jspA3 SER 378 HB3 0.01 -0.03 0.19 -0.04 3.93 4.06 1jspA3 ARG 379 H 0.04 0.07 -0.17 -0.55 8.46 7.84 1jspA3 ARG 379 HA 0.04 0.16 0.73 -0.75 4.34 4.52 1jspA3 ARG 379 HB2 0.03 -0.12 -0.21 -0.04 1.90 1.56 1jspA3 ARG 379 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 1jspA3 ARG 379 HG2 0.02 -0.01 0.08 -0.04 1.67 1.71 1jspA3 ARG 379 HG3 0.02 0.27 -0.24 -0.04 1.67 1.67 1jspA3 ARG 379 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1jspA3 ARG 379 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1jspA3 HIS 380 H 0.10 0.17 0.01 -0.55 8.41 8.15 1jspA3 HIS 380 HA 0.01 -0.00 0.32 -0.75 4.63 4.21 1jspA3 HIS 380 HB2 0.01 -0.05 -0.28 -0.04 3.26 2.90 1jspA3 HIS 380 HB3 0.01 0.13 0.20 -0.04 3.20 3.50 1jspA3 HIS 380 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1jspA3 HIS 380 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1jspA3 LYS 381 H 0.07 0.05 -0.16 -0.55 8.42 7.83 1jspA3 LYS 381 HA -0.00 0.29 0.72 -0.75 4.32 4.57 1jspA3 LYS 381 HB2 0.03 -0.10 -0.23 -0.04 1.87 1.53 1jspA3 LYS 381 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 1jspA3 LYS 381 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1jspA3 LYS 381 HG3 0.01 0.17 0.06 -0.04 1.46 1.66 1jspA3 LYS 381 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1jspA3 LYS 381 HD3 0.03 0.03 -0.10 -0.04 1.68 1.60 1jspA3 LYS 381 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1jspA3 LYS 381 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1jspA3 LEU 383 H -0.00 0.15 0.02 -0.55 8.37 7.99 1jspA3 LEU 383 HA -0.03 0.00 0.26 -0.75 4.35 3.83 1jspA3 LEU 383 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1jspA3 LEU 383 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 1jspA3 LEU 383 HG -0.01 0.00 0.05 -0.04 1.64 1.63 1jspA3 LEU 383 HD13 -0.04 -0.00 0.08 -0.04 0.93 0.93 1jspA3 LEU 383 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1jspA3 MET 384 H -0.02 0.19 -0.17 -0.55 8.47 7.93 1jspA3 MET 384 HA 0.03 0.18 0.76 -0.75 4.52 4.74 1jspA3 MET 384 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 1jspA3 MET 384 HB3 -0.04 -0.02 0.09 -0.04 2.03 2.02 1jspA3 MET 384 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 1jspA3 MET 384 HG3 -0.00 0.06 0.12 -0.04 2.56 2.69 1jspA3 MET 384 HE3 0.07 0.00 -0.09 -0.04 2.10 2.04 1jspA3 PHE 385 H -0.00 0.29 -0.41 -0.55 8.34 7.66 1jspA3 PHE 385 HA -0.02 -0.01 0.26 -0.75 4.62 4.08 1jspA3 PHE 385 HB2 -0.02 -0.06 -0.38 -0.04 3.15 2.64 1jspA3 PHE 385 HB3 -0.03 0.09 0.19 -0.04 3.06 3.27 1jspA3 PHE 385 HD2 -0.02 -0.00 -0.10 -0.04 7.28 7.13 1jspA3 PHE 385 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1jspA3 PHE 385 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1jspA3 LYS 386 H 0.04 0.13 -0.20 -0.55 8.42 7.84 1jspA3 LYS 386 HA 0.07 0.26 0.60 -0.75 4.32 4.50 1jspA3 LYS 386 HB2 0.00 -0.09 -0.32 -0.04 1.87 1.43 1jspA3 LYS 386 HB3 0.00 -0.03 0.07 -0.04 1.79 1.80 1jspA3 LYS 386 HG2 -0.05 0.08 0.07 -0.04 1.46 1.53 1jspA3 LYS 386 HG3 -0.01 0.40 -0.38 -0.04 1.46 1.43 1jspA3 LYS 386 HD2 -0.10 -0.11 -0.27 -0.04 1.69 1.17 1jspA3 LYS 386 HD3 -0.08 -0.38 -0.27 -0.04 1.68 0.90 1jspA3 LYS 386 HE2 -0.70 -0.22 -0.14 -0.04 2.99 1.88 1jspA3 LYS 386 HE3 -0.29 0.17 0.08 -0.04 2.99 2.91