============================================================================= 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 -37.726 -17.186 -10.273 -99.200 -91.000 HIS 14 0.900 -20.442 1.276 -0.233 -99.200 -91.000 PHE 18 1.000 -21.448 -5.414 4.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA10 SER 367 HA 0.07 -0.00 0.14 -0.75 4.49 3.95 1jspA10 SER 367 HB2 0.02 0.01 0.04 -0.04 3.95 3.99 1jspA10 SER 367 HB3 0.03 -0.12 0.01 -0.04 3.93 3.81 1jspA10 HIS 368 H 0.12 0.15 0.03 -0.55 8.41 8.16 1jspA10 HIS 368 HA -0.00 0.19 0.86 -0.75 4.63 4.93 1jspA10 HIS 368 HB2 -0.00 -0.06 0.03 -0.04 3.26 3.20 1jspA10 HIS 368 HB3 -0.00 0.05 0.21 -0.04 3.20 3.41 1jspA10 HIS 368 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 1jspA10 HIS 368 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1jspA10 LEU 369 H 0.00 0.10 -0.20 -0.55 8.37 7.73 1jspA10 LEU 369 HA 0.01 -0.01 0.32 -0.75 4.35 3.92 1jspA10 LEU 369 HB2 -0.00 0.12 -0.68 -0.04 1.64 1.04 1jspA10 LEU 369 HB3 0.01 -0.14 0.09 -0.04 1.64 1.56 1jspA10 LEU 369 HG -0.02 0.04 -0.00 -0.04 1.64 1.61 1jspA10 LEU 369 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1jspA10 LEU 369 HD23 -0.01 -0.06 0.09 -0.04 0.89 0.87 1jspA10 LYS 370 H 0.01 0.00 0.19 -0.55 8.42 8.07 1jspA10 LYS 370 HA 0.02 0.23 0.74 -0.75 4.32 4.57 1jspA10 LYS 370 HB2 0.01 -0.11 0.16 -0.04 1.87 1.89 1jspA10 LYS 370 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 1jspA10 LYS 370 HG2 0.01 -0.09 -0.21 -0.04 1.46 1.13 1jspA10 LYS 370 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1jspA10 LYS 370 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1jspA10 LYS 370 HD3 0.01 0.08 -0.01 -0.04 1.68 1.72 1jspA10 LYS 370 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 1jspA10 LYS 370 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 1jspA10 SER 371 H 0.01 -0.07 0.14 -0.55 8.46 7.99 1jspA10 SER 371 HA 0.01 -0.04 0.32 -0.75 4.49 4.02 1jspA10 SER 371 HB2 0.03 -0.02 -0.20 -0.04 3.95 3.72 1jspA10 SER 371 HB3 0.02 0.33 -0.07 -0.04 3.93 4.17 1jspA10 LYS 372 H 0.01 -0.13 -0.37 -0.55 8.42 7.37 1jspA10 LYS 372 HA 0.01 -0.03 0.25 -0.75 4.32 3.79 1jspA10 LYS 372 HB2 0.00 -0.07 -0.38 -0.04 1.87 1.39 1jspA10 LYS 372 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 1jspA10 LYS 372 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1jspA10 LYS 372 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 1jspA10 LYS 372 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1jspA10 LYS 372 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1jspA10 LYS 372 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1jspA10 LYS 372 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1jspA10 LYS 373 H 0.01 0.01 0.12 -0.55 8.42 8.01 1jspA10 LYS 373 HA 0.01 0.22 0.49 -0.75 4.32 4.28 1jspA10 LYS 373 HB2 0.01 -0.05 -0.48 -0.04 1.87 1.31 1jspA10 LYS 373 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1jspA10 LYS 373 HG2 0.01 0.18 0.13 -0.04 1.46 1.74 1jspA10 LYS 373 HG3 0.01 -0.05 0.01 -0.04 1.46 1.38 1jspA10 LYS 373 HD2 0.01 -0.07 0.12 -0.04 1.69 1.71 1jspA10 LYS 373 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1jspA10 LYS 373 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1jspA10 LYS 373 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 1jspA10 GLY 374 H 0.01 0.11 0.12 -0.55 8.43 8.13 1jspA10 GLY 374 HA2 0.02 0.05 0.59 -0.51 4.01 4.16 1jspA10 GLY 374 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 1jspA10 GLN 375 H 0.02 0.16 0.20 -0.55 8.47 8.31 1jspA10 GLN 375 HA 0.02 0.18 0.73 -0.75 4.36 4.54 1jspA10 GLN 375 HB2 0.01 0.12 -0.20 -0.04 2.15 2.04 1jspA10 GLN 375 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1jspA10 GLN 375 HG2 0.01 -0.12 0.09 -0.04 2.40 2.35 1jspA10 GLN 375 HG3 0.02 0.08 0.09 -0.04 2.39 2.53 1jspA10 GLN 375 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1jspA10 GLN 375 HE22 0.01 0.02 -0.03 -0.04 7.69 7.64 1jspA10 SER 376 H 0.02 0.13 0.10 -0.55 8.46 8.16 1jspA10 SER 376 HA 0.02 0.02 0.33 -0.75 4.49 4.11 1jspA10 SER 376 HB2 0.01 -0.06 -0.37 -0.04 3.95 3.50 1jspA10 SER 376 HB3 0.02 0.07 0.28 -0.04 3.93 4.25 1jspA10 THR 377 H 0.04 0.08 -0.05 -0.55 8.28 7.80 1jspA10 THR 377 HA 0.05 0.12 0.37 -0.75 4.39 4.17 1jspA10 THR 377 HB 0.10 0.02 0.02 -0.04 4.32 4.42 1jspA10 THR 377 HG23 0.06 0.00 -0.05 -0.04 1.22 1.19 1jspA10 SER 378 H 0.03 0.47 0.30 -0.55 8.46 8.71 1jspA10 SER 378 HA 0.02 0.10 0.54 -0.75 4.49 4.40 1jspA10 SER 378 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1jspA10 SER 378 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1jspA10 ARG 379 H 0.03 0.08 -0.30 -0.55 8.46 7.72 1jspA10 ARG 379 HA 0.01 0.16 0.84 -0.75 4.34 4.59 1jspA10 ARG 379 HB2 -0.02 -0.03 -0.19 -0.04 1.90 1.61 1jspA10 ARG 379 HB3 -0.07 -0.01 0.08 -0.04 1.80 1.75 1jspA10 ARG 379 HG2 -0.08 0.05 -0.08 -0.04 1.67 1.53 1jspA10 ARG 379 HG3 -0.03 0.04 0.04 -0.04 1.67 1.68 1jspA10 ARG 379 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 1jspA10 ARG 379 HD3 -0.13 -0.01 -0.06 -0.04 3.22 2.98 1jspA10 HIS 380 H 0.10 0.18 0.06 -0.55 8.41 8.19 1jspA10 HIS 380 HA 0.03 0.17 0.78 -0.75 4.63 4.86 1jspA10 HIS 380 HB2 0.01 0.06 -0.06 -0.04 3.26 3.23 1jspA10 HIS 380 HB3 0.00 0.01 -0.01 -0.04 3.20 3.17 1jspA10 HIS 380 HD2 0.04 0.06 -0.04 -0.04 6.97 6.98 1jspA10 HIS 380 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1jspA10 LYS 381 H -0.45 0.13 0.05 -0.55 8.42 7.60 1jspA10 LYS 381 HA 0.03 0.23 0.53 -0.75 4.32 4.36 1jspA10 LYS 381 HB2 -0.19 -0.01 -0.09 -0.04 1.87 1.54 1jspA10 LYS 381 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.70 1jspA10 LYS 381 HG2 -0.10 0.03 0.00 -0.04 1.46 1.36 1jspA10 LYS 381 HG3 -0.19 0.07 -0.77 -0.04 1.46 0.52 1jspA10 LYS 381 HD2 -0.53 0.03 -0.16 -0.04 1.69 0.98 1jspA10 LYS 381 HD3 -0.36 -0.03 -0.10 -0.04 1.68 1.16 1jspA10 LYS 381 HE2 -0.14 -0.01 -0.04 -0.04 2.99 2.76 1jspA10 LYS 381 HE3 -0.11 0.02 -0.04 -0.04 2.99 2.81 1jspA10 LEU 383 H 0.07 0.19 0.12 -0.55 8.37 8.20 1jspA10 LEU 383 HA 0.05 -0.08 0.20 -0.75 4.35 3.76 1jspA10 LEU 383 HB2 0.04 -0.01 0.11 -0.04 1.64 1.74 1jspA10 LEU 383 HB3 0.03 0.05 -0.05 -0.04 1.64 1.63 1jspA10 LEU 383 HG 0.03 0.03 0.03 -0.04 1.64 1.69 1jspA10 LEU 383 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1jspA10 LEU 383 HD23 0.06 -0.01 0.07 -0.04 0.89 0.97 1jspA10 MET 384 H 0.06 0.12 -0.27 -0.55 8.47 7.83 1jspA10 MET 384 HA 0.05 0.05 0.34 -0.75 4.52 4.21 1jspA10 MET 384 HB2 0.06 0.03 0.09 -0.04 2.15 2.29 1jspA10 MET 384 HB3 0.05 -0.05 0.07 -0.04 2.03 2.06 1jspA10 MET 384 HG2 0.04 -0.09 -0.05 -0.04 2.63 2.49 1jspA10 MET 384 HG3 0.10 0.14 0.03 -0.04 2.56 2.80 1jspA10 MET 384 HE3 0.19 0.01 -0.28 -0.04 2.10 1.98 1jspA10 PHE 385 H 0.13 0.02 -0.37 -0.55 8.34 7.58 1jspA10 PHE 385 HA -0.04 0.22 0.90 -0.75 4.62 4.95 1jspA10 PHE 385 HB2 -0.07 -0.00 -0.05 -0.04 3.15 2.99 1jspA10 PHE 385 HB3 -0.15 -0.11 0.00 -0.04 3.06 2.76 1jspA10 PHE 385 HD2 -0.08 0.01 -0.05 -0.04 7.28 7.12 1jspA10 PHE 385 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.28 1jspA10 PHE 385 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.22 1jspA10 LYS 386 H 0.05 -0.04 -0.19 -0.55 8.42 7.68 1jspA10 LYS 386 HA -0.08 0.12 0.25 -0.75 4.32 3.85 1jspA10 LYS 386 HB2 -0.03 -0.08 -0.02 -0.04 1.87 1.70 1jspA10 LYS 386 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 1jspA10 LYS 386 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1jspA10 LYS 386 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 1jspA10 LYS 386 HD2 0.22 -0.04 -0.01 -0.04 1.69 1.82 1jspA10 LYS 386 HD3 0.10 -0.01 0.00 -0.04 1.68 1.73 1jspA10 LYS 386 HE2 0.06 0.02 0.00 -0.04 2.99 3.03 1jspA10 LYS 386 HE3 0.09 -0.01 -0.00 -0.04 2.99 3.03