============================================================================= 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 -33.978 16.303 8.422 -99.200 -91.000 HIS 14 0.900 -20.724 -1.947 -1.847 -99.200 -91.000 PHE 18 1.000 -20.681 -7.955 0.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jspA20 SER 367 HA 0.04 -0.03 0.15 -0.75 4.49 3.90 1jspA20 SER 367 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.85 1jspA20 SER 367 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 1jspA20 HIS 368 H 0.10 0.12 -0.05 -0.55 8.41 8.04 1jspA20 HIS 368 HA -0.00 0.17 0.76 -0.75 4.63 4.80 1jspA20 HIS 368 HB2 -0.00 0.05 -0.26 -0.04 3.26 3.01 1jspA20 HIS 368 HB3 -0.00 -0.02 0.18 -0.04 3.20 3.32 1jspA20 HIS 368 HD2 -0.00 0.06 0.10 -0.04 6.97 7.08 1jspA20 HIS 368 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1jspA20 LEU 369 H -0.00 0.22 -0.05 -0.55 8.37 7.99 1jspA20 LEU 369 HA -0.08 0.23 0.85 -0.75 4.35 4.60 1jspA20 LEU 369 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.56 1jspA20 LEU 369 HB3 -0.02 0.01 0.17 -0.04 1.64 1.76 1jspA20 LEU 369 HG -0.02 0.10 0.03 -0.04 1.64 1.71 1jspA20 LEU 369 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1jspA20 LEU 369 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.89 1jspA20 LYS 370 H -0.22 0.17 -0.24 -0.55 8.42 7.58 1jspA20 LYS 370 HA -0.05 0.14 0.85 -0.75 4.32 4.50 1jspA20 LYS 370 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 1jspA20 LYS 370 HB3 -0.04 0.13 0.16 -0.04 1.79 1.99 1jspA20 LYS 370 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1jspA20 LYS 370 HG3 -0.02 0.01 -0.10 -0.04 1.46 1.31 1jspA20 LYS 370 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1jspA20 LYS 370 HD3 0.02 0.06 -0.01 -0.04 1.68 1.70 1jspA20 LYS 370 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1jspA20 LYS 370 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1jspA20 SER 371 H -0.07 0.24 -0.10 -0.55 8.46 7.98 1jspA20 SER 371 HA -0.09 0.07 0.31 -0.75 4.49 4.03 1jspA20 SER 371 HB2 -0.04 -0.04 0.05 -0.04 3.95 3.89 1jspA20 SER 371 HB3 -0.04 0.00 0.03 -0.04 3.93 3.88 1jspA20 LYS 372 H -0.04 -0.10 -0.57 -0.55 8.42 7.16 1jspA20 LYS 372 HA -0.02 -0.02 0.30 -0.75 4.32 3.83 1jspA20 LYS 372 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 1jspA20 LYS 372 HB3 -0.01 0.01 -0.15 -0.04 1.79 1.60 1jspA20 LYS 372 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1jspA20 LYS 372 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1jspA20 LYS 372 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1jspA20 LYS 372 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1jspA20 LYS 372 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1jspA20 LYS 372 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1jspA20 LYS 373 H -0.01 -0.00 0.12 -0.55 8.42 7.97 1jspA20 LYS 373 HA 0.00 0.21 0.62 -0.75 4.32 4.40 1jspA20 LYS 373 HB2 -0.00 -0.01 0.18 -0.04 1.87 2.00 1jspA20 LYS 373 HB3 0.00 -0.17 0.16 -0.04 1.79 1.74 1jspA20 LYS 373 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1jspA20 LYS 373 HG3 0.00 0.07 0.04 -0.04 1.46 1.54 1jspA20 LYS 373 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1jspA20 LYS 373 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 1jspA20 LYS 373 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1jspA20 LYS 373 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1jspA20 GLY 374 H -0.00 0.01 0.02 -0.55 8.43 7.91 1jspA20 GLY 374 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1jspA20 GLY 374 HA3 0.00 0.20 0.66 -0.51 4.01 4.36 1jspA20 GLN 375 H 0.00 0.04 -0.00 -0.55 8.47 7.96 1jspA20 GLN 375 HA 0.00 -0.02 0.33 -0.75 4.36 3.91 1jspA20 GLN 375 HB2 -0.00 -0.13 -0.53 -0.04 2.15 1.44 1jspA20 GLN 375 HB3 -0.00 0.16 0.12 -0.04 2.02 2.26 1jspA20 GLN 375 HG2 0.00 -0.01 0.11 -0.04 2.40 2.46 1jspA20 GLN 375 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 1jspA20 GLN 375 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1jspA20 GLN 375 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1jspA20 SER 376 H 0.00 0.01 0.10 -0.55 8.46 8.03 1jspA20 SER 376 HA -0.00 0.17 0.61 -0.75 4.49 4.52 1jspA20 SER 376 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 1jspA20 SER 376 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1jspA20 THR 377 H 0.00 0.07 0.13 -0.55 8.28 7.93 1jspA20 THR 377 HA 0.00 0.05 0.32 -0.75 4.39 4.00 1jspA20 THR 377 HB -0.00 0.21 0.16 -0.04 4.32 4.64 1jspA20 THR 377 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1jspA20 SER 378 H -0.00 -0.02 -0.15 -0.55 8.46 7.74 1jspA20 SER 378 HA -0.00 0.11 0.40 -0.75 4.49 4.25 1jspA20 SER 378 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1jspA20 SER 378 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 1jspA20 ARG 379 H -0.00 0.49 0.24 -0.55 8.46 8.64 1jspA20 ARG 379 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 1jspA20 ARG 379 HB2 -0.00 -0.05 -0.42 -0.04 1.90 1.39 1jspA20 ARG 379 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1jspA20 ARG 379 HG2 -0.03 -0.16 0.14 -0.04 1.67 1.58 1jspA20 ARG 379 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 1jspA20 ARG 379 HD2 0.00 0.03 -0.03 -0.04 3.22 3.19 1jspA20 ARG 379 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1jspA20 HIS 380 H -0.06 0.02 0.10 -0.55 8.41 7.92 1jspA20 HIS 380 HA -0.29 -0.03 0.32 -0.75 4.63 3.88 1jspA20 HIS 380 HB2 -0.09 0.01 -0.28 -0.04 3.26 2.86 1jspA20 HIS 380 HB3 -0.09 0.17 -0.05 -0.04 3.20 3.19 1jspA20 HIS 380 HD2 -0.11 0.02 0.00 -0.04 6.97 6.84 1jspA20 HIS 380 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 1jspA20 LYS 381 H -0.63 0.09 0.00 -0.55 8.42 7.33 1jspA20 LYS 381 HA -0.02 0.24 0.54 -0.75 4.32 4.32 1jspA20 LYS 381 HB2 -0.35 -0.06 -0.11 -0.04 1.87 1.31 1jspA20 LYS 381 HB3 0.01 0.11 0.03 -0.04 1.79 1.90 1jspA20 LYS 381 HG2 -0.08 0.35 -0.20 -0.04 1.46 1.49 1jspA20 LYS 381 HG3 -0.09 -0.04 -0.17 -0.04 1.46 1.11 1jspA20 LYS 381 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1jspA20 LYS 381 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 1jspA20 LYS 381 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1jspA20 LYS 381 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1jspA20 LEU 383 H 0.06 0.15 0.09 -0.55 8.37 8.13 1jspA20 LEU 383 HA 0.09 -0.05 0.23 -0.75 4.35 3.86 1jspA20 LEU 383 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1jspA20 LEU 383 HB3 0.04 0.01 -0.03 -0.04 1.64 1.62 1jspA20 LEU 383 HG 0.05 -0.01 0.08 -0.04 1.64 1.72 1jspA20 LEU 383 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1jspA20 LEU 383 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 1jspA20 MET 384 H 0.07 0.12 -0.43 -0.55 8.47 7.68 1jspA20 MET 384 HA 0.05 0.06 0.46 -0.75 4.52 4.35 1jspA20 MET 384 HB2 0.05 0.01 0.15 -0.04 2.15 2.32 1jspA20 MET 384 HB3 0.04 -0.06 0.08 -0.04 2.03 2.06 1jspA20 MET 384 HG2 0.07 0.31 0.01 -0.04 2.63 2.98 1jspA20 MET 384 HG3 0.07 -0.01 0.17 -0.04 2.56 2.75 1jspA20 MET 384 HE3 0.03 0.00 0.03 -0.04 2.10 2.12 1jspA20 PHE 385 H 0.11 0.76 0.04 -0.55 8.34 8.70 1jspA20 PHE 385 HA -0.03 0.06 0.49 -0.75 4.62 4.38 1jspA20 PHE 385 HB2 -0.07 0.27 -0.29 -0.04 3.15 3.02 1jspA20 PHE 385 HB3 -0.08 -0.13 -0.18 -0.04 3.06 2.63 1jspA20 PHE 385 HD2 -0.09 0.03 -0.08 -0.04 7.28 7.10 1jspA20 PHE 385 HE2 -0.07 -0.00 -0.04 -0.04 7.38 7.22 1jspA20 PHE 385 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.19 1jspA20 LYS 386 H 0.19 0.14 -0.03 -0.55 8.42 8.17 1jspA20 LYS 386 HA -0.04 0.10 0.24 -0.75 4.32 3.87 1jspA20 LYS 386 HB2 0.12 -0.01 0.11 -0.04 1.87 2.05 1jspA20 LYS 386 HB3 0.05 0.03 0.09 -0.04 1.79 1.92 1jspA20 LYS 386 HG2 0.10 0.01 0.02 -0.04 1.46 1.55 1jspA20 LYS 386 HG3 0.10 0.04 0.02 -0.04 1.46 1.58 1jspA20 LYS 386 HD2 0.39 0.00 -0.09 -0.04 1.69 1.95 1jspA20 LYS 386 HD3 0.25 -0.02 -0.05 -0.04 1.68 1.82 1jspA20 LYS 386 HE2 0.35 -0.02 -0.04 -0.04 2.99 3.24 1jspA20 LYS 386 HE3 0.16 0.01 -0.01 -0.04 2.99 3.11