============================================================================= 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 -37.480 7.450 -1.818 -99.200 -91.000 HIS 14 0.900 -22.734 -1.722 0.073 -99.200 -91.000 PHE 18 1.000 -20.737 -11.659 0.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA19 SER 367 HA 0.09 -0.05 0.17 -0.75 4.49 3.94 1jspA19 SER 367 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 1jspA19 SER 367 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.87 1jspA19 HIS 368 H 0.16 0.10 -0.03 -0.55 8.41 8.09 1jspA19 HIS 368 HA 0.00 0.25 0.86 -0.75 4.63 5.00 1jspA19 HIS 368 HB2 0.00 -0.05 0.10 -0.04 3.26 3.28 1jspA19 HIS 368 HB3 0.00 -0.02 0.14 -0.04 3.20 3.28 1jspA19 HIS 368 HD2 0.00 0.05 -0.43 -0.04 6.97 6.56 1jspA19 HIS 368 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1jspA19 LEU 369 H 0.00 0.22 -0.17 -0.55 8.37 7.88 1jspA19 LEU 369 HA 0.03 -0.04 0.42 -0.75 4.35 4.00 1jspA19 LEU 369 HB2 0.00 0.05 0.04 -0.04 1.64 1.70 1jspA19 LEU 369 HB3 0.01 -0.01 0.08 -0.04 1.64 1.67 1jspA19 LEU 369 HG -0.03 -0.05 0.16 -0.04 1.64 1.68 1jspA19 LEU 369 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.86 1jspA19 LEU 369 HD23 -0.02 0.01 0.01 -0.04 0.89 0.86 1jspA19 LYS 370 H 0.03 0.04 0.22 -0.55 8.42 8.15 1jspA19 LYS 370 HA 0.02 0.22 0.80 -0.75 4.32 4.60 1jspA19 LYS 370 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 1jspA19 LYS 370 HB3 0.04 0.12 0.01 -0.04 1.79 1.92 1jspA19 LYS 370 HG2 0.02 -0.17 -0.06 -0.04 1.46 1.21 1jspA19 LYS 370 HG3 0.02 0.09 -0.13 -0.04 1.46 1.40 1jspA19 LYS 370 HD2 0.05 0.20 0.07 -0.04 1.69 1.96 1jspA19 LYS 370 HD3 0.03 -0.05 0.03 -0.04 1.68 1.65 1jspA19 LYS 370 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1jspA19 LYS 370 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 1jspA19 SER 371 H 0.02 0.15 0.08 -0.55 8.46 8.17 1jspA19 SER 371 HA 0.02 0.14 0.59 -0.75 4.49 4.48 1jspA19 SER 371 HB2 0.05 0.01 0.15 -0.04 3.95 4.13 1jspA19 SER 371 HB3 0.04 -0.03 0.10 -0.04 3.93 4.01 1jspA19 LYS 372 H 0.02 0.21 -0.62 -0.55 8.42 7.48 1jspA19 LYS 372 HA 0.01 -0.01 0.28 -0.75 4.32 3.85 1jspA19 LYS 372 HB2 0.01 0.21 -0.48 -0.04 1.87 1.56 1jspA19 LYS 372 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1jspA19 LYS 372 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1jspA19 LYS 372 HG3 0.01 0.01 -0.10 -0.04 1.46 1.34 1jspA19 LYS 372 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1jspA19 LYS 372 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1jspA19 LYS 372 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1jspA19 LYS 372 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1jspA19 LYS 373 H 0.01 0.22 0.20 -0.55 8.42 8.30 1jspA19 LYS 373 HA 0.01 0.16 0.55 -0.75 4.32 4.28 1jspA19 LYS 373 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 1jspA19 LYS 373 HB3 0.01 0.12 -0.31 -0.04 1.79 1.57 1jspA19 LYS 373 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 1jspA19 LYS 373 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 1jspA19 LYS 373 HD2 0.01 0.06 -0.29 -0.04 1.69 1.43 1jspA19 LYS 373 HD3 0.01 -0.12 -0.03 -0.04 1.68 1.49 1jspA19 LYS 373 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 1jspA19 LYS 373 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1jspA19 GLY 374 H 0.00 0.15 0.08 -0.55 8.43 8.12 1jspA19 GLY 374 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 1jspA19 GLY 374 HA3 0.00 0.25 0.88 -0.51 4.01 4.63 1jspA19 GLN 375 H 0.00 0.26 -0.43 -0.55 8.47 7.75 1jspA19 GLN 375 HA 0.00 0.15 0.64 -0.75 4.36 4.40 1jspA19 GLN 375 HB2 0.00 0.06 0.02 -0.04 2.15 2.20 1jspA19 GLN 375 HB3 0.00 0.01 0.15 -0.04 2.02 2.13 1jspA19 GLN 375 HG2 0.00 -0.07 -0.20 -0.04 2.40 2.09 1jspA19 GLN 375 HG3 0.00 0.03 -0.01 -0.04 2.39 2.36 1jspA19 GLN 375 HE21 0.00 0.04 -0.00 -0.04 6.97 6.96 1jspA19 GLN 375 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1jspA19 SER 376 H 0.00 -0.04 -0.64 -0.55 8.46 7.24 1jspA19 SER 376 HA -0.00 0.01 0.26 -0.75 4.49 4.00 1jspA19 SER 376 HB2 0.00 0.04 -0.22 -0.04 3.95 3.72 1jspA19 SER 376 HB3 0.00 0.17 -0.07 -0.04 3.93 3.99 1jspA19 THR 377 H -0.00 0.11 0.06 -0.55 8.28 7.90 1jspA19 THR 377 HA 0.02 0.30 0.76 -0.75 4.39 4.72 1jspA19 THR 377 HB -0.03 -0.02 0.19 -0.04 4.32 4.41 1jspA19 THR 377 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.07 1jspA19 SER 378 H 0.01 0.34 -0.33 -0.55 8.46 7.93 1jspA19 SER 378 HA 0.02 0.04 0.51 -0.75 4.49 4.31 1jspA19 SER 378 HB2 0.01 -0.04 0.09 -0.04 3.95 3.96 1jspA19 SER 378 HB3 0.01 0.08 0.19 -0.04 3.93 4.17 1jspA19 ARG 379 H 0.06 0.45 -0.25 -0.55 8.46 8.16 1jspA19 ARG 379 HA 0.02 0.08 0.39 -0.75 4.34 4.08 1jspA19 ARG 379 HB2 -0.00 -0.01 0.14 -0.04 1.90 1.99 1jspA19 ARG 379 HB3 0.01 0.22 -0.20 -0.04 1.80 1.78 1jspA19 ARG 379 HG2 0.04 -0.15 -0.53 -0.04 1.67 0.98 1jspA19 ARG 379 HG3 0.05 0.00 -0.21 -0.04 1.67 1.47 1jspA19 ARG 379 HD2 0.02 0.01 -0.10 -0.04 3.22 3.10 1jspA19 ARG 379 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.11 1jspA19 HIS 380 H 0.13 0.04 0.12 -0.55 8.41 8.16 1jspA19 HIS 380 HA -0.01 0.21 0.68 -0.75 4.63 4.76 1jspA19 HIS 380 HB2 0.01 0.08 0.16 -0.04 3.26 3.48 1jspA19 HIS 380 HB3 0.02 -0.05 0.10 -0.04 3.20 3.22 1jspA19 HIS 380 HD2 0.03 -0.02 0.09 -0.04 6.97 7.03 1jspA19 HIS 380 HE1 0.00 0.03 0.03 -0.04 7.75 7.77 1jspA19 LYS 381 H -0.26 0.13 0.08 -0.55 8.42 7.82 1jspA19 LYS 381 HA 0.04 0.19 0.34 -0.75 4.32 4.14 1jspA19 LYS 381 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 1jspA19 LYS 381 HB3 0.21 0.19 0.10 -0.04 1.79 2.25 1jspA19 LYS 381 HG2 0.19 0.07 0.03 -0.04 1.46 1.72 1jspA19 LYS 381 HG3 -0.21 -0.03 -0.06 -0.04 1.46 1.12 1jspA19 LYS 381 HD2 -0.29 -0.00 0.03 -0.04 1.69 1.38 1jspA19 LYS 381 HD3 -0.03 -0.02 0.06 -0.04 1.68 1.64 1jspA19 LYS 381 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 1jspA19 LYS 381 HE3 0.21 0.05 0.03 -0.04 2.99 3.24 1jspA19 LEU 383 H 0.05 0.17 0.06 -0.55 8.37 8.10 1jspA19 LEU 383 HA 0.03 -0.08 0.10 -0.75 4.35 3.66 1jspA19 LEU 383 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1jspA19 LEU 383 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 1jspA19 LEU 383 HG 0.02 0.01 0.02 -0.04 1.64 1.65 1jspA19 LEU 383 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 1jspA19 LEU 383 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 1jspA19 MET 384 H 0.07 0.14 -0.66 -0.55 8.47 7.47 1jspA19 MET 384 HA 0.07 0.04 0.44 -0.75 4.52 4.31 1jspA19 MET 384 HB2 0.05 -0.08 0.03 -0.04 2.15 2.10 1jspA19 MET 384 HB3 0.08 0.15 0.02 -0.04 2.03 2.24 1jspA19 MET 384 HG2 0.07 -0.01 0.16 -0.04 2.63 2.80 1jspA19 MET 384 HG3 0.04 -0.03 0.02 -0.04 2.56 2.54 1jspA19 MET 384 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.02 1jspA19 PHE 385 H 0.16 0.36 -0.16 -0.55 8.34 8.14 1jspA19 PHE 385 HA -0.01 0.17 0.73 -0.75 4.62 4.76 1jspA19 PHE 385 HB2 -0.02 0.03 -0.18 -0.04 3.15 2.94 1jspA19 PHE 385 HB3 -0.02 -0.16 0.20 -0.04 3.06 3.04 1jspA19 PHE 385 HD2 -0.03 0.04 0.09 -0.04 7.28 7.34 1jspA19 PHE 385 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.31 1jspA19 PHE 385 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1jspA19 LYS 386 H -0.04 0.26 -0.25 -0.55 8.42 7.83 1jspA19 LYS 386 HA -0.13 0.14 0.31 -0.75 4.32 3.88 1jspA19 LYS 386 HB2 0.03 -0.09 -0.67 -0.04 1.87 1.10 1jspA19 LYS 386 HB3 -0.01 -0.00 -0.06 -0.04 1.79 1.68 1jspA19 LYS 386 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 1jspA19 LYS 386 HG3 -0.03 0.15 0.17 -0.04 1.46 1.71 1jspA19 LYS 386 HD2 0.08 -0.03 -0.18 -0.04 1.69 1.52 1jspA19 LYS 386 HD3 0.05 -0.04 -0.11 -0.04 1.68 1.53 1jspA19 LYS 386 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1jspA19 LYS 386 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02