============================================================================= 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 -41.344 -20.023 0.195 -99.200 -91.000 HIS 14 0.900 -20.401 -3.741 0.862 -99.200 -91.000 PHE 18 1.000 -20.331 -7.365 3.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA16 SER 367 HA 0.07 -0.02 0.15 -0.75 4.49 3.94 1jspA16 SER 367 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 1jspA16 SER 367 HB3 -0.06 -0.14 -0.03 -0.04 3.93 3.66 1jspA16 HIS 368 H -0.38 0.11 0.02 -0.55 8.41 7.62 1jspA16 HIS 368 HA 0.00 0.17 0.68 -0.75 4.63 4.73 1jspA16 HIS 368 HB2 0.00 -0.02 0.18 -0.04 3.26 3.38 1jspA16 HIS 368 HB3 0.00 0.10 -0.22 -0.04 3.20 3.04 1jspA16 HIS 368 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 1jspA16 HIS 368 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1jspA16 LEU 369 H -0.13 0.15 -0.09 -0.55 8.37 7.76 1jspA16 LEU 369 HA -0.07 0.24 0.90 -0.75 4.35 4.67 1jspA16 LEU 369 HB2 -0.21 -0.10 0.10 -0.04 1.64 1.38 1jspA16 LEU 369 HB3 -0.09 0.04 0.22 -0.04 1.64 1.78 1jspA16 LEU 369 HG -0.08 0.08 0.05 -0.04 1.64 1.65 1jspA16 LEU 369 HD13 -0.46 -0.04 -0.25 -0.04 0.93 0.14 1jspA16 LEU 369 HD23 -0.08 0.00 0.01 -0.04 0.89 0.78 1jspA16 LYS 370 H 0.00 0.17 -0.19 -0.55 8.42 7.85 1jspA16 LYS 370 HA -0.01 0.06 0.48 -0.75 4.32 4.10 1jspA16 LYS 370 HB2 0.01 0.09 0.04 -0.04 1.87 1.97 1jspA16 LYS 370 HB3 0.00 -0.15 0.19 -0.04 1.79 1.79 1jspA16 LYS 370 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 1jspA16 LYS 370 HG3 0.00 -0.09 -0.15 -0.04 1.46 1.18 1jspA16 LYS 370 HD2 0.03 0.04 -0.06 -0.04 1.69 1.66 1jspA16 LYS 370 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 1jspA16 LYS 370 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1jspA16 LYS 370 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1jspA16 SER 371 H 0.00 0.10 0.14 -0.55 8.46 8.15 1jspA16 SER 371 HA 0.00 -0.03 0.32 -0.75 4.49 4.02 1jspA16 SER 371 HB2 0.01 0.29 -0.13 -0.04 3.95 4.07 1jspA16 SER 371 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 1jspA16 LYS 372 H -0.00 -0.22 -0.25 -0.55 8.42 7.39 1jspA16 LYS 372 HA 0.00 0.31 0.85 -0.75 4.32 4.72 1jspA16 LYS 372 HB2 -0.01 0.23 -0.23 -0.04 1.87 1.81 1jspA16 LYS 372 HB3 -0.01 -0.11 0.01 -0.04 1.79 1.64 1jspA16 LYS 372 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.36 1jspA16 LYS 372 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1jspA16 LYS 372 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1jspA16 LYS 372 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1jspA16 LYS 372 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1jspA16 LYS 372 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1jspA16 LYS 373 H -0.00 -0.06 0.08 -0.55 8.42 7.88 1jspA16 LYS 373 HA -0.00 0.18 0.40 -0.75 4.32 4.15 1jspA16 LYS 373 HB2 -0.00 -0.06 0.16 -0.04 1.87 1.92 1jspA16 LYS 373 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1jspA16 LYS 373 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1jspA16 LYS 373 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1jspA16 LYS 373 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1jspA16 LYS 373 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1jspA16 LYS 373 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1jspA16 LYS 373 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1jspA16 GLY 374 H 0.00 -0.06 -0.05 -0.55 8.43 7.77 1jspA16 GLY 374 HA2 0.00 0.10 0.36 -0.51 4.01 3.96 1jspA16 GLY 374 HA3 0.00 -0.01 0.24 -0.51 4.01 3.74 1jspA16 GLN 375 H 0.01 -0.06 -0.60 -0.55 8.47 7.28 1jspA16 GLN 375 HA 0.01 0.08 0.54 -0.75 4.36 4.23 1jspA16 GLN 375 HB2 0.01 0.06 -0.09 -0.04 2.15 2.09 1jspA16 GLN 375 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1jspA16 GLN 375 HG2 0.01 0.05 -0.10 -0.04 2.40 2.32 1jspA16 GLN 375 HG3 0.00 -0.15 -0.20 -0.04 2.39 2.00 1jspA16 GLN 375 HE21 0.00 -0.13 -0.03 -0.04 6.97 6.77 1jspA16 GLN 375 HE22 0.00 0.03 0.01 -0.04 7.69 7.70 1jspA16 SER 376 H 0.01 0.21 0.00 -0.55 8.46 8.14 1jspA16 SER 376 HA 0.01 0.24 0.81 -0.75 4.49 4.80 1jspA16 SER 376 HB2 0.01 0.04 0.06 -0.04 3.95 4.01 1jspA16 SER 376 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 1jspA16 THR 377 H 0.02 0.05 0.03 -0.55 8.28 7.83 1jspA16 THR 377 HA 0.02 0.22 0.84 -0.75 4.39 4.73 1jspA16 THR 377 HB 0.02 0.00 0.10 -0.04 4.32 4.40 1jspA16 THR 377 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 1jspA16 SER 378 H 0.04 0.28 -0.21 -0.55 8.46 8.03 1jspA16 SER 378 HA 0.08 0.08 0.45 -0.75 4.49 4.35 1jspA16 SER 378 HB2 0.06 0.02 -0.00 -0.04 3.95 3.99 1jspA16 SER 378 HB3 0.09 0.00 0.15 -0.04 3.93 4.12 1jspA16 ARG 379 H 0.07 0.41 0.02 -0.55 8.46 8.41 1jspA16 ARG 379 HA 0.07 -0.04 0.26 -0.75 4.34 3.88 1jspA16 ARG 379 HB2 0.06 0.02 0.15 -0.04 1.90 2.08 1jspA16 ARG 379 HB3 0.08 0.19 -0.08 -0.04 1.80 1.96 1jspA16 ARG 379 HG2 0.04 0.00 -0.01 -0.04 1.67 1.67 1jspA16 ARG 379 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 1jspA16 ARG 379 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1jspA16 ARG 379 HD3 0.04 0.06 -0.01 -0.04 3.22 3.26 1jspA16 HIS 380 H 0.10 0.13 0.04 -0.55 8.41 8.13 1jspA16 HIS 380 HA 0.01 -0.25 0.27 -0.75 4.63 3.90 1jspA16 HIS 380 HB2 -0.04 0.31 -0.31 -0.04 3.26 3.18 1jspA16 HIS 380 HB3 -0.09 0.03 -0.05 -0.04 3.20 3.05 1jspA16 HIS 380 HD2 -0.43 0.04 -0.06 -0.04 6.97 6.47 1jspA16 HIS 380 HE1 -0.29 -0.02 -0.16 -0.04 7.75 7.24 1jspA16 LYS 381 H 0.22 -0.12 0.04 -0.55 8.42 8.01 1jspA16 LYS 381 HA -0.08 0.30 0.74 -0.75 4.32 4.53 1jspA16 LYS 381 HB2 0.04 0.01 -0.13 -0.04 1.87 1.75 1jspA16 LYS 381 HB3 0.02 0.00 0.08 -0.04 1.79 1.86 1jspA16 LYS 381 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 1jspA16 LYS 381 HG3 -0.02 0.00 0.08 -0.04 1.46 1.47 1jspA16 LYS 381 HD2 -0.05 0.20 0.17 -0.04 1.69 1.97 1jspA16 LYS 381 HD3 0.01 -0.12 -0.29 -0.04 1.68 1.24 1jspA16 LYS 381 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1jspA16 LYS 381 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1jspA16 LEU 383 H 0.03 0.18 0.09 -0.55 8.37 8.13 1jspA16 LEU 383 HA 0.06 0.04 0.23 -0.75 4.35 3.93 1jspA16 LEU 383 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 1jspA16 LEU 383 HB3 0.04 0.01 0.02 -0.04 1.64 1.66 1jspA16 LEU 383 HG 0.01 0.00 0.05 -0.04 1.64 1.67 1jspA16 LEU 383 HD13 0.02 0.00 0.09 -0.04 0.93 1.00 1jspA16 LEU 383 HD23 0.00 0.01 0.11 -0.04 0.89 0.97 1jspA16 MET 384 H 0.06 0.16 0.12 -0.55 8.47 8.26 1jspA16 MET 384 HA 0.08 0.15 0.39 -0.75 4.52 4.39 1jspA16 MET 384 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 1jspA16 MET 384 HB3 0.06 -0.05 0.03 -0.04 2.03 2.03 1jspA16 MET 384 HG2 0.05 0.06 0.13 -0.04 2.63 2.82 1jspA16 MET 384 HG3 0.03 -0.00 0.04 -0.04 2.56 2.59 1jspA16 MET 384 HE3 0.03 -0.02 -0.03 -0.04 2.10 2.05 1jspA16 PHE 385 H 0.08 0.12 -0.95 -0.55 8.34 7.03 1jspA16 PHE 385 HA -0.66 0.02 0.21 -0.75 4.62 3.43 1jspA16 PHE 385 HB2 -0.13 -0.01 -0.45 -0.04 3.15 2.51 1jspA16 PHE 385 HB3 -0.13 0.09 0.28 -0.04 3.06 3.25 1jspA16 PHE 385 HD2 -0.21 0.00 -0.04 -0.04 7.28 6.99 1jspA16 PHE 385 HE2 -0.11 0.03 -0.03 -0.04 7.38 7.22 1jspA16 PHE 385 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.19 1jspA16 LYS 386 H 0.17 -0.09 -0.15 -0.55 8.42 7.79 1jspA16 LYS 386 HA 0.09 0.21 0.13 -0.75 4.32 3.99 1jspA16 LYS 386 HB2 0.10 -0.15 0.10 -0.04 1.87 1.88 1jspA16 LYS 386 HB3 0.09 0.02 0.01 -0.04 1.79 1.87 1jspA16 LYS 386 HG2 0.05 0.06 -0.01 -0.04 1.46 1.52 1jspA16 LYS 386 HG3 0.06 0.09 -0.03 -0.04 1.46 1.53 1jspA16 LYS 386 HD2 0.05 -0.12 0.03 -0.04 1.69 1.61 1jspA16 LYS 386 HD3 0.04 0.04 0.00 -0.04 1.68 1.71 1jspA16 LYS 386 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1jspA16 LYS 386 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02