============================================================================= 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 -36.604 17.326 5.237 -99.200 -91.000 HIS 14 0.900 -21.758 1.830 -1.911 -99.200 -91.000 PHE 18 1.000 -21.310 -9.339 2.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA6 SER 367 HA 0.04 -0.13 0.20 -0.75 4.49 3.85 1jspA6 SER 367 HB2 0.05 -0.02 -0.01 -0.04 3.95 3.92 1jspA6 SER 367 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 1jspA6 HIS 368 H 0.00 0.01 0.07 -0.55 8.41 7.94 1jspA6 HIS 368 HA 0.00 -0.05 0.34 -0.75 4.63 4.17 1jspA6 HIS 368 HB2 0.00 -0.06 -0.60 -0.04 3.26 2.57 1jspA6 HIS 368 HB3 0.00 0.14 0.07 -0.04 3.20 3.37 1jspA6 HIS 368 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1jspA6 HIS 368 HE1 -0.00 -0.00 0.03 -0.04 7.75 7.74 1jspA6 LEU 369 H 0.30 0.05 0.15 -0.55 8.37 8.31 1jspA6 LEU 369 HA 0.05 0.15 0.66 -0.75 4.35 4.45 1jspA6 LEU 369 HB2 0.08 -0.05 0.08 -0.04 1.64 1.70 1jspA6 LEU 369 HB3 0.07 0.03 -0.10 -0.04 1.64 1.60 1jspA6 LEU 369 HG 0.03 -0.05 0.08 -0.04 1.64 1.65 1jspA6 LEU 369 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1jspA6 LEU 369 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1jspA6 LYS 370 H 0.03 0.12 0.10 -0.55 8.42 8.11 1jspA6 LYS 370 HA 0.02 0.07 0.35 -0.75 4.32 4.01 1jspA6 LYS 370 HB2 0.02 0.04 0.16 -0.04 1.87 2.04 1jspA6 LYS 370 HB3 0.01 -0.01 0.21 -0.04 1.79 1.97 1jspA6 LYS 370 HG2 0.01 -0.07 -0.10 -0.04 1.46 1.26 1jspA6 LYS 370 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1jspA6 LYS 370 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1jspA6 LYS 370 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1jspA6 LYS 370 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1jspA6 LYS 370 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1jspA6 SER 371 H 0.01 0.29 0.26 -0.55 8.46 8.47 1jspA6 SER 371 HA 0.01 0.18 0.82 -0.75 4.49 4.74 1jspA6 SER 371 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 1jspA6 SER 371 HB3 -0.03 0.01 0.15 -0.04 3.93 4.01 1jspA6 LYS 372 H 0.00 0.11 -0.41 -0.55 8.42 7.57 1jspA6 LYS 372 HA -0.00 0.11 0.48 -0.75 4.32 4.15 1jspA6 LYS 372 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.94 1jspA6 LYS 372 HB3 -0.01 0.15 -0.20 -0.04 1.79 1.69 1jspA6 LYS 372 HG2 -0.00 -0.07 -0.05 -0.04 1.46 1.30 1jspA6 LYS 372 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 1jspA6 LYS 372 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.58 1jspA6 LYS 372 HD3 -0.01 -0.09 -0.10 -0.04 1.68 1.44 1jspA6 LYS 372 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1jspA6 LYS 372 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1jspA6 LYS 373 H 0.00 0.25 -0.06 -0.55 8.42 8.05 1jspA6 LYS 373 HA 0.00 0.14 0.73 -0.75 4.32 4.44 1jspA6 LYS 373 HB2 0.00 -0.09 -0.32 -0.04 1.87 1.43 1jspA6 LYS 373 HB3 0.00 0.01 -0.03 -0.04 1.79 1.74 1jspA6 LYS 373 HG2 0.00 0.01 0.13 -0.04 1.46 1.56 1jspA6 LYS 373 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1jspA6 LYS 373 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.61 1jspA6 LYS 373 HD3 0.00 -0.01 -0.13 -0.04 1.68 1.50 1jspA6 LYS 373 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1jspA6 LYS 373 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1jspA6 GLY 374 H 0.00 0.15 0.09 -0.55 8.43 8.13 1jspA6 GLY 374 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1jspA6 GLY 374 HA3 0.00 0.08 0.56 -0.51 4.01 4.14 1jspA6 GLN 375 H 0.00 0.20 0.06 -0.55 8.47 8.19 1jspA6 GLN 375 HA 0.00 0.11 0.64 -0.75 4.36 4.36 1jspA6 GLN 375 HB2 0.00 -0.06 -0.17 -0.04 2.15 1.88 1jspA6 GLN 375 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1jspA6 GLN 375 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 1jspA6 GLN 375 HG3 0.00 0.14 -0.02 -0.04 2.39 2.48 1jspA6 GLN 375 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1jspA6 GLN 375 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1jspA6 SER 376 H 0.00 0.19 -0.15 -0.55 8.46 7.96 1jspA6 SER 376 HA 0.00 0.09 0.55 -0.75 4.49 4.38 1jspA6 SER 376 HB2 0.00 -0.01 -0.40 -0.04 3.95 3.50 1jspA6 SER 376 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1jspA6 THR 377 H 0.01 0.06 -0.01 -0.55 8.28 7.79 1jspA6 THR 377 HA 0.00 0.25 0.83 -0.75 4.39 4.72 1jspA6 THR 377 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1jspA6 THR 377 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1jspA6 SER 378 H 0.02 -0.03 0.08 -0.55 8.46 7.98 1jspA6 SER 378 HA 0.04 0.18 0.49 -0.75 4.49 4.44 1jspA6 SER 378 HB2 0.03 -0.09 -0.27 -0.04 3.95 3.57 1jspA6 SER 378 HB3 0.06 -0.04 -0.07 -0.04 3.93 3.84 1jspA6 ARG 379 H 0.02 0.04 0.13 -0.55 8.46 8.10 1jspA6 ARG 379 HA -0.00 0.04 0.34 -0.75 4.34 3.96 1jspA6 ARG 379 HB2 -0.02 -0.13 -0.10 -0.04 1.90 1.62 1jspA6 ARG 379 HB3 -0.04 0.25 0.01 -0.04 1.80 1.98 1jspA6 ARG 379 HG2 -0.11 0.13 0.07 -0.04 1.67 1.73 1jspA6 ARG 379 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 1jspA6 ARG 379 HD2 -0.09 0.02 0.06 -0.04 3.22 3.17 1jspA6 ARG 379 HD3 -0.14 -0.02 0.03 -0.04 3.22 3.05 1jspA6 HIS 380 H 0.08 0.07 -0.14 -0.55 8.41 7.87 1jspA6 HIS 380 HA -0.04 0.14 0.81 -0.75 4.63 4.79 1jspA6 HIS 380 HB2 -0.02 -0.00 -0.32 -0.04 3.26 2.88 1jspA6 HIS 380 HB3 -0.01 -0.02 0.12 -0.04 3.20 3.24 1jspA6 HIS 380 HD2 -0.02 -0.07 -0.11 -0.04 6.97 6.73 1jspA6 HIS 380 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.68 1jspA6 LYS 381 H -0.04 0.21 -0.08 -0.55 8.42 7.96 1jspA6 LYS 381 HA 0.06 0.22 0.72 -0.75 4.32 4.57 1jspA6 LYS 381 HB2 0.02 0.20 0.04 -0.04 1.87 2.09 1jspA6 LYS 381 HB3 0.05 0.07 0.04 -0.04 1.79 1.91 1jspA6 LYS 381 HG2 0.04 0.03 -0.06 -0.04 1.46 1.44 1jspA6 LYS 381 HG3 0.04 -0.09 -0.18 -0.04 1.46 1.18 1jspA6 LYS 381 HD2 0.07 0.14 0.04 -0.04 1.69 1.90 1jspA6 LYS 381 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 1jspA6 LYS 381 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1jspA6 LYS 381 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 1jspA6 LEU 383 H 0.03 0.15 0.05 -0.55 8.37 8.05 1jspA6 LEU 383 HA 0.01 -0.06 0.16 -0.75 4.35 3.70 1jspA6 LEU 383 HB2 0.02 -0.00 0.10 -0.04 1.64 1.72 1jspA6 LEU 383 HB3 0.03 0.01 -0.07 -0.04 1.64 1.56 1jspA6 LEU 383 HG 0.01 0.00 0.06 -0.04 1.64 1.67 1jspA6 LEU 383 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1jspA6 LEU 383 HD23 0.02 -0.01 0.09 -0.04 0.89 0.95 1jspA6 MET 384 H 0.04 0.14 -0.48 -0.55 8.47 7.62 1jspA6 MET 384 HA 0.07 0.02 0.46 -0.75 4.52 4.31 1jspA6 MET 384 HB2 0.04 -0.06 0.07 -0.04 2.15 2.16 1jspA6 MET 384 HB3 0.06 0.07 0.10 -0.04 2.03 2.22 1jspA6 MET 384 HG2 0.09 0.05 0.04 -0.04 2.63 2.76 1jspA6 MET 384 HG3 0.04 -0.04 0.04 -0.04 2.56 2.57 1jspA6 MET 384 HE3 0.03 -0.02 0.01 -0.04 2.10 2.09 1jspA6 PHE 385 H 0.13 0.72 0.20 -0.55 8.34 8.83 1jspA6 PHE 385 HA -0.01 -0.07 0.34 -0.75 4.62 4.12 1jspA6 PHE 385 HB2 -0.01 -0.07 -0.15 -0.04 3.15 2.88 1jspA6 PHE 385 HB3 -0.01 0.25 0.24 -0.04 3.06 3.50 1jspA6 PHE 385 HD2 -0.01 0.01 0.04 -0.04 7.28 7.28 1jspA6 PHE 385 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1jspA6 PHE 385 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1jspA6 LYS 386 H -0.20 0.06 -0.13 -0.55 8.42 7.60 1jspA6 LYS 386 HA -0.14 -0.02 0.33 -0.75 4.32 3.73 1jspA6 LYS 386 HB2 -0.12 0.03 -0.21 -0.04 1.87 1.52 1jspA6 LYS 386 HB3 -0.23 0.04 0.02 -0.04 1.79 1.58 1jspA6 LYS 386 HG2 -0.36 0.14 0.11 -0.04 1.46 1.31 1jspA6 LYS 386 HG3 -0.18 -0.11 -0.06 -0.04 1.46 1.07 1jspA6 LYS 386 HD2 -1.25 0.01 0.02 -0.04 1.69 0.43 1jspA6 LYS 386 HD3 -0.26 -0.02 -0.02 -0.04 1.68 1.35 1jspA6 LYS 386 HE2 -0.29 -0.04 0.04 -0.04 2.99 2.65 1jspA6 LYS 386 HE3 -0.49 0.21 0.11 -0.04 2.99 2.78