============================================================================= 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 -31.699 -3.990 -21.369 -99.200 -91.000 HIS 14 0.900 -15.945 -1.166 -3.138 -99.200 -91.000 PHE 18 1.000 -16.154 -10.227 -3.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA18 SER 367 HA -0.09 -0.09 0.19 -0.75 4.49 3.74 1jspA18 SER 367 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 1jspA18 SER 367 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.88 1jspA18 HIS 368 H 0.17 0.09 0.01 -0.55 8.41 8.14 1jspA18 HIS 368 HA -0.00 0.08 0.54 -0.75 4.63 4.49 1jspA18 HIS 368 HB2 -0.00 0.04 0.18 -0.04 3.26 3.44 1jspA18 HIS 368 HB3 -0.00 0.17 -0.25 -0.04 3.20 3.07 1jspA18 HIS 368 HD2 -0.00 0.00 -0.03 -0.04 6.97 6.89 1jspA18 HIS 368 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1jspA18 LEU 369 H 0.12 0.14 -0.03 -0.55 8.37 8.06 1jspA18 LEU 369 HA 0.00 0.19 0.69 -0.75 4.35 4.47 1jspA18 LEU 369 HB2 0.20 -0.08 -0.20 -0.04 1.64 1.52 1jspA18 LEU 369 HB3 0.06 0.03 0.20 -0.04 1.64 1.89 1jspA18 LEU 369 HG -0.03 0.01 0.07 -0.04 1.64 1.66 1jspA18 LEU 369 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.77 1jspA18 LEU 369 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1jspA18 LYS 370 H 0.03 0.07 0.01 -0.55 8.42 7.97 1jspA18 LYS 370 HA 0.02 0.23 0.75 -0.75 4.32 4.55 1jspA18 LYS 370 HB2 0.01 -0.09 0.08 -0.04 1.87 1.83 1jspA18 LYS 370 HB3 0.01 0.07 0.05 -0.04 1.79 1.88 1jspA18 LYS 370 HG2 0.02 0.08 -0.04 -0.04 1.46 1.48 1jspA18 LYS 370 HG3 0.03 -0.21 -0.15 -0.04 1.46 1.09 1jspA18 LYS 370 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 1jspA18 LYS 370 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1jspA18 LYS 370 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1jspA18 LYS 370 HE3 0.02 0.00 -0.06 -0.04 2.99 2.90 1jspA18 SER 371 H 0.00 -0.13 -0.05 -0.55 8.46 7.73 1jspA18 SER 371 HA -0.00 0.15 0.41 -0.75 4.49 4.29 1jspA18 SER 371 HB2 0.00 -0.06 -0.59 -0.04 3.95 3.26 1jspA18 SER 371 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.83 1jspA18 LYS 372 H -0.01 0.04 0.10 -0.55 8.42 8.00 1jspA18 LYS 372 HA -0.02 0.21 0.56 -0.75 4.32 4.32 1jspA18 LYS 372 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1jspA18 LYS 372 HB3 -0.01 0.10 -0.26 -0.04 1.79 1.58 1jspA18 LYS 372 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 1jspA18 LYS 372 HG3 -0.01 -0.05 -0.17 -0.04 1.46 1.19 1jspA18 LYS 372 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1jspA18 LYS 372 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1jspA18 LYS 372 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.80 1jspA18 LYS 372 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 1jspA18 LYS 373 H -0.01 -0.17 0.06 -0.55 8.42 7.75 1jspA18 LYS 373 HA -0.00 0.11 0.55 -0.75 4.32 4.23 1jspA18 LYS 373 HB2 0.02 -0.26 0.14 -0.04 1.87 1.73 1jspA18 LYS 373 HB3 0.03 0.12 0.02 -0.04 1.79 1.92 1jspA18 LYS 373 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1jspA18 LYS 373 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1jspA18 LYS 373 HD2 0.02 0.04 0.00 -0.04 1.69 1.72 1jspA18 LYS 373 HD3 0.01 0.04 0.05 -0.04 1.68 1.73 1jspA18 LYS 373 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1jspA18 LYS 373 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1jspA18 GLY 374 H -0.01 0.24 0.21 -0.55 8.43 8.34 1jspA18 GLY 374 HA2 -0.00 0.02 0.29 -0.51 4.01 3.82 1jspA18 GLY 374 HA3 -0.04 0.15 0.74 -0.51 4.01 4.35 1jspA18 GLN 375 H -0.04 0.21 -0.01 -0.55 8.47 8.08 1jspA18 GLN 375 HA -0.02 0.18 0.86 -0.75 4.36 4.63 1jspA18 GLN 375 HB2 -0.01 0.01 -0.13 -0.04 2.15 1.98 1jspA18 GLN 375 HB3 -0.02 0.00 0.20 -0.04 2.02 2.16 1jspA18 GLN 375 HG2 -0.01 -0.03 -0.10 -0.04 2.40 2.21 1jspA18 GLN 375 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1jspA18 GLN 375 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1jspA18 GLN 375 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1jspA18 SER 376 H -0.02 0.27 -0.08 -0.55 8.46 8.08 1jspA18 SER 376 HA -0.02 0.10 0.68 -0.75 4.49 4.50 1jspA18 SER 376 HB2 -0.03 0.03 -0.38 -0.04 3.95 3.53 1jspA18 SER 376 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1jspA18 THR 377 H -0.02 0.20 -0.03 -0.55 8.28 7.88 1jspA18 THR 377 HA -0.03 0.23 0.83 -0.75 4.39 4.68 1jspA18 THR 377 HB -0.03 0.01 0.21 -0.04 4.32 4.48 1jspA18 THR 377 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.13 1jspA18 SER 378 H -0.03 0.19 -0.17 -0.55 8.46 7.90 1jspA18 SER 378 HA -0.04 0.15 0.53 -0.75 4.49 4.38 1jspA18 SER 378 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.93 1jspA18 SER 378 HB3 -0.01 0.04 0.15 -0.04 3.93 4.06 1jspA18 ARG 379 H -0.04 0.35 -0.73 -0.55 8.46 7.49 1jspA18 ARG 379 HA -0.12 0.18 0.81 -0.75 4.34 4.45 1jspA18 ARG 379 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.89 1jspA18 ARG 379 HB3 -0.10 0.05 0.01 -0.04 1.80 1.72 1jspA18 ARG 379 HG2 -0.06 0.04 -0.08 -0.04 1.67 1.53 1jspA18 ARG 379 HG3 -0.05 -0.06 -0.49 -0.04 1.67 1.03 1jspA18 ARG 379 HD2 -0.03 -0.15 -0.10 -0.04 3.22 2.90 1jspA18 ARG 379 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 1jspA18 HIS 380 H -0.12 0.20 -0.04 -0.55 8.41 7.90 1jspA18 HIS 380 HA -0.05 0.02 0.46 -0.75 4.63 4.31 1jspA18 HIS 380 HB2 -0.05 -0.07 -0.09 -0.04 3.26 3.01 1jspA18 HIS 380 HB3 -0.09 -0.00 -0.05 -0.04 3.20 3.01 1jspA18 HIS 380 HD2 -0.05 0.06 0.02 -0.04 6.97 6.96 1jspA18 HIS 380 HE1 -0.00 -0.01 0.07 -0.04 7.75 7.76 1jspA18 LYS 381 H 0.04 0.08 0.10 -0.55 8.42 8.09 1jspA18 LYS 381 HA -0.04 0.11 0.27 -0.75 4.32 3.91 1jspA18 LYS 381 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 1jspA18 LYS 381 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1jspA18 LYS 381 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1jspA18 LYS 381 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1jspA18 LYS 381 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1jspA18 LYS 381 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1jspA18 LYS 381 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1jspA18 LYS 381 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 1jspA18 LEU 383 H 0.05 0.07 0.02 -0.55 8.37 7.96 1jspA18 LEU 383 HA -0.28 -0.02 0.14 -0.75 4.35 3.43 1jspA18 LEU 383 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 1jspA18 LEU 383 HB3 -0.01 -0.07 0.16 -0.04 1.64 1.68 1jspA18 LEU 383 HG -0.16 0.03 0.08 -0.04 1.64 1.55 1jspA18 LEU 383 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1jspA18 LEU 383 HD23 -0.01 -0.01 0.07 -0.04 0.89 0.90 1jspA18 MET 384 H -0.00 0.16 0.10 -0.55 8.47 8.18 1jspA18 MET 384 HA 0.04 0.04 0.31 -0.75 4.52 4.15 1jspA18 MET 384 HB2 0.03 -0.00 0.07 -0.04 2.15 2.21 1jspA18 MET 384 HB3 0.02 -0.07 -0.54 -0.04 2.03 1.39 1jspA18 MET 384 HG2 0.03 -0.06 -0.01 -0.04 2.63 2.55 1jspA18 MET 384 HG3 0.04 0.00 -0.14 -0.04 2.56 2.42 1jspA18 MET 384 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1jspA18 PHE 385 H 0.04 -0.08 -0.58 -0.55 8.34 7.17 1jspA18 PHE 385 HA -0.08 -0.03 0.20 -0.75 4.62 3.96 1jspA18 PHE 385 HB2 -0.04 -0.12 -0.35 -0.04 3.15 2.60 1jspA18 PHE 385 HB3 -0.02 0.21 0.19 -0.04 3.06 3.39 1jspA18 PHE 385 HD2 -0.03 -0.00 0.04 -0.04 7.28 7.25 1jspA18 PHE 385 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.32 1jspA18 PHE 385 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 1jspA18 LYS 386 H -0.04 0.12 -0.34 -0.55 8.42 7.61 1jspA18 LYS 386 HA 0.01 0.13 0.13 -0.75 4.32 3.84 1jspA18 LYS 386 HB2 0.04 0.07 0.05 -0.04 1.87 1.99 1jspA18 LYS 386 HB3 0.02 -0.06 0.06 -0.04 1.79 1.78 1jspA18 LYS 386 HG2 0.01 0.01 0.04 -0.04 1.46 1.49 1jspA18 LYS 386 HG3 0.02 0.07 -0.00 -0.04 1.46 1.51 1jspA18 LYS 386 HD2 0.06 -0.01 0.07 -0.04 1.69 1.77 1jspA18 LYS 386 HD3 0.03 -0.06 0.08 -0.04 1.68 1.69 1jspA18 LYS 386 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1jspA18 LYS 386 HE3 0.03 0.05 0.02 -0.04 2.99 3.05