============================================================================= 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 -34.450 11.857 16.965 -99.200 -91.000 HIS 14 0.900 -22.933 -0.300 4.108 -99.200 -91.000 PHE 18 1.000 -20.802 -8.985 -1.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA11 SER 367 HA -0.05 -0.08 0.22 -0.75 4.49 3.83 1jspA11 SER 367 HB2 -0.09 -0.02 0.00 -0.04 3.95 3.80 1jspA11 SER 367 HB3 -0.04 0.00 -0.01 -0.04 3.93 3.84 1jspA11 HIS 368 H 0.04 0.17 0.15 -0.55 8.41 8.23 1jspA11 HIS 368 HA 0.00 0.18 0.72 -0.75 4.63 4.78 1jspA11 HIS 368 HB2 0.00 -0.02 -0.07 -0.04 3.26 3.13 1jspA11 HIS 368 HB3 0.00 -0.10 -0.01 -0.04 3.20 3.05 1jspA11 HIS 368 HD2 0.00 -0.07 0.09 -0.04 6.97 6.94 1jspA11 HIS 368 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 1jspA11 LEU 369 H 0.15 0.16 -0.01 -0.55 8.37 8.13 1jspA11 LEU 369 HA 0.05 0.12 0.69 -0.75 4.35 4.45 1jspA11 LEU 369 HB2 0.04 -0.01 -0.36 -0.04 1.64 1.27 1jspA11 LEU 369 HB3 0.04 -0.01 0.15 -0.04 1.64 1.77 1jspA11 LEU 369 HG 0.02 0.04 0.06 -0.04 1.64 1.73 1jspA11 LEU 369 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 1jspA11 LEU 369 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1jspA11 LYS 370 H 0.02 0.11 0.03 -0.55 8.42 8.03 1jspA11 LYS 370 HA -0.00 0.05 0.39 -0.75 4.32 4.00 1jspA11 LYS 370 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 1jspA11 LYS 370 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 1jspA11 LYS 370 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.40 1jspA11 LYS 370 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1jspA11 LYS 370 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1jspA11 LYS 370 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 1jspA11 LYS 370 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1jspA11 LYS 370 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.88 1jspA11 SER 371 H -0.00 0.14 0.10 -0.55 8.46 8.15 1jspA11 SER 371 HA 0.01 0.18 0.82 -0.75 4.49 4.75 1jspA11 SER 371 HB2 0.00 0.08 0.15 -0.04 3.95 4.14 1jspA11 SER 371 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 1jspA11 LYS 372 H 0.00 0.29 -0.13 -0.55 8.42 8.03 1jspA11 LYS 372 HA -0.00 0.14 0.62 -0.75 4.32 4.33 1jspA11 LYS 372 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1jspA11 LYS 372 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 1jspA11 LYS 372 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.43 1jspA11 LYS 372 HG3 -0.00 -0.11 -0.18 -0.04 1.46 1.13 1jspA11 LYS 372 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1jspA11 LYS 372 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1jspA11 LYS 372 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1jspA11 LYS 372 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1jspA11 LYS 373 H 0.00 0.07 -0.21 -0.55 8.42 7.72 1jspA11 LYS 373 HA 0.00 0.13 0.59 -0.75 4.32 4.29 1jspA11 LYS 373 HB2 0.00 0.02 0.12 -0.04 1.87 1.98 1jspA11 LYS 373 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1jspA11 LYS 373 HG2 0.01 0.11 -0.23 -0.04 1.46 1.31 1jspA11 LYS 373 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 1jspA11 LYS 373 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1jspA11 LYS 373 HD3 0.01 -0.12 0.04 -0.04 1.68 1.57 1jspA11 LYS 373 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1jspA11 LYS 373 HE3 0.01 0.01 -0.08 -0.04 2.99 2.90 1jspA11 GLY 374 H 0.00 0.09 -0.79 -0.55 8.43 7.19 1jspA11 GLY 374 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.74 1jspA11 GLY 374 HA3 -0.00 0.00 0.36 -0.51 4.01 3.87 1jspA11 GLN 375 H -0.00 0.03 0.18 -0.55 8.47 8.13 1jspA11 GLN 375 HA -0.01 0.03 0.51 -0.75 4.36 4.15 1jspA11 GLN 375 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 1jspA11 GLN 375 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.07 1jspA11 GLN 375 HG2 -0.02 0.00 0.04 -0.04 2.40 2.38 1jspA11 GLN 375 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.25 1jspA11 GLN 375 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 1jspA11 GLN 375 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1jspA11 SER 376 H -0.01 0.03 0.11 -0.55 8.46 8.05 1jspA11 SER 376 HA 0.01 0.12 0.43 -0.75 4.49 4.30 1jspA11 SER 376 HB2 0.03 -0.19 0.14 -0.04 3.95 3.89 1jspA11 SER 376 HB3 0.02 0.02 0.09 -0.04 3.93 4.03 1jspA11 THR 377 H 0.02 -0.09 0.12 -0.55 8.28 7.78 1jspA11 THR 377 HA 0.01 0.22 0.75 -0.75 4.39 4.60 1jspA11 THR 377 HB 0.01 -0.16 0.13 -0.04 4.32 4.26 1jspA11 THR 377 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1jspA11 SER 378 H 0.02 0.10 0.15 -0.55 8.46 8.18 1jspA11 SER 378 HA 0.02 0.26 0.82 -0.75 4.49 4.84 1jspA11 SER 378 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1jspA11 SER 378 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1jspA11 ARG 379 H 0.03 -0.06 -0.15 -0.55 8.46 7.73 1jspA11 ARG 379 HA 0.04 0.18 0.81 -0.75 4.34 4.62 1jspA11 ARG 379 HB2 0.04 -0.11 0.09 -0.04 1.90 1.88 1jspA11 ARG 379 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 1jspA11 ARG 379 HG2 0.02 0.08 -0.21 -0.04 1.67 1.53 1jspA11 ARG 379 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 1jspA11 ARG 379 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 1jspA11 ARG 379 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1jspA11 HIS 380 H 0.06 0.09 0.09 -0.55 8.41 8.11 1jspA11 HIS 380 HA 0.00 -0.04 0.37 -0.75 4.63 4.22 1jspA11 HIS 380 HB2 -0.00 -0.07 -0.17 -0.04 3.26 2.98 1jspA11 HIS 380 HB3 -0.00 0.22 0.12 -0.04 3.20 3.50 1jspA11 HIS 380 HD2 -0.01 0.04 -0.33 -0.04 6.97 6.62 1jspA11 HIS 380 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 1jspA11 LYS 381 H 0.07 0.03 -0.01 -0.55 8.42 7.96 1jspA11 LYS 381 HA 0.13 0.25 0.58 -0.75 4.32 4.52 1jspA11 LYS 381 HB2 0.06 -0.01 -0.37 -0.04 1.87 1.51 1jspA11 LYS 381 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1jspA11 LYS 381 HG2 0.05 -0.02 -0.05 -0.04 1.46 1.39 1jspA11 LYS 381 HG3 0.07 -0.04 0.04 -0.04 1.46 1.49 1jspA11 LYS 381 HD2 0.07 0.40 -0.47 -0.04 1.69 1.65 1jspA11 LYS 381 HD3 0.05 -0.05 -0.32 -0.04 1.68 1.32 1jspA11 LYS 381 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 1jspA11 LYS 381 HE3 0.04 -0.06 0.00 -0.04 2.99 2.94 1jspA11 LEU 383 H 0.03 0.17 0.06 -0.55 8.37 8.08 1jspA11 LEU 383 HA 0.04 0.03 0.05 -0.75 4.35 3.71 1jspA11 LEU 383 HB2 0.02 -0.04 0.10 -0.04 1.64 1.67 1jspA11 LEU 383 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 1jspA11 LEU 383 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1jspA11 LEU 383 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 1jspA11 LEU 383 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1jspA11 MET 384 H 0.08 0.17 0.40 -0.55 8.47 8.57 1jspA11 MET 384 HA 0.05 0.17 0.66 -0.75 4.52 4.64 1jspA11 MET 384 HB2 0.05 -0.03 0.05 -0.04 2.15 2.18 1jspA11 MET 384 HB3 0.09 -0.01 0.08 -0.04 2.03 2.15 1jspA11 MET 384 HG2 0.10 -0.00 -0.06 -0.04 2.63 2.63 1jspA11 MET 384 HG3 0.07 0.04 0.17 -0.04 2.56 2.80 1jspA11 MET 384 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1jspA11 PHE 385 H 0.17 -0.10 0.00 -0.55 8.34 7.86 1jspA11 PHE 385 HA 0.01 0.20 0.80 -0.75 4.62 4.88 1jspA11 PHE 385 HB2 0.02 0.02 -0.19 -0.04 3.15 2.96 1jspA11 PHE 385 HB3 0.03 -0.03 0.05 -0.04 3.06 3.07 1jspA11 PHE 385 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 1jspA11 PHE 385 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1jspA11 PHE 385 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1jspA11 LYS 386 H 0.19 -0.06 -0.01 -0.55 8.42 8.00 1jspA11 LYS 386 HA -0.00 0.18 0.33 -0.75 4.32 4.08 1jspA11 LYS 386 HB2 0.11 -0.04 -0.00 -0.04 1.87 1.90 1jspA11 LYS 386 HB3 0.06 0.04 0.02 -0.04 1.79 1.86 1jspA11 LYS 386 HG2 0.11 0.04 -0.00 -0.04 1.46 1.56 1jspA11 LYS 386 HG3 0.29 -0.00 -0.10 -0.04 1.46 1.61 1jspA11 LYS 386 HD2 0.11 -0.10 0.04 -0.04 1.69 1.70 1jspA11 LYS 386 HD3 0.10 0.07 0.03 -0.04 1.68 1.83 1jspA11 LYS 386 HE2 0.34 -0.09 -0.04 -0.04 2.99 3.16 1jspA11 LYS 386 HE3 0.17 0.21 0.03 -0.04 2.99 3.36