============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jrrP1 THR 367 HA 0.00 -0.08 0.20 -0.75 4.39 3.76 1jrrP1 THR 367 HB 0.00 -0.03 0.00 -0.04 4.32 4.26 1jrrP1 THR 367 HG23 0.00 -0.02 -0.27 -0.04 1.22 0.89 1jrrP1 GLU 368 H 0.00 0.18 0.12 -0.55 8.60 8.35 1jrrP1 GLU 368 HA 0.00 0.16 0.79 -0.75 4.29 4.49 1jrrP1 GLU 368 HB2 0.00 0.03 0.02 -0.04 2.09 2.10 1jrrP1 GLU 368 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1jrrP1 GLU 368 HG2 0.00 -0.01 -0.15 -0.04 2.34 2.14 1jrrP1 GLU 368 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1jrrP1 ALA 369 H 0.00 0.30 0.13 -0.55 8.40 8.28 1jrrP1 ALA 369 HA 0.00 0.13 0.72 -0.75 4.34 4.44 1jrrP1 ALA 369 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1jrrP1 ALA 370 H 0.00 0.30 0.20 -0.55 8.40 8.36 1jrrP1 ALA 370 HA 0.00 0.13 0.60 -0.75 4.34 4.31 1jrrP1 ALA 370 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 1jrrP1 ALA 371 H 0.00 0.31 0.21 -0.55 8.40 8.38 1jrrP1 ALA 371 HA 0.00 0.10 0.58 -0.75 4.34 4.26 1jrrP1 ALA 371 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1jrrP1 GLY 372 H 0.00 0.27 0.20 -0.55 8.43 8.36 1jrrP1 GLY 372 HA2 0.00 0.15 0.75 -0.51 4.01 4.40 1jrrP1 GLY 372 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1jrrP1 THR 373 H 0.00 0.29 0.17 -0.55 8.28 8.19 1jrrP1 THR 373 HA 0.00 0.16 0.81 -0.75 4.39 4.61 1jrrP1 THR 373 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1jrrP1 THR 373 HG23 0.00 0.00 -0.10 -0.04 1.22 1.09 1jrrP1 GLY 374 H 0.00 0.26 0.09 -0.55 8.43 8.23 1jrrP1 GLY 374 HA2 0.00 0.17 0.90 -0.51 4.01 4.56 1jrrP1 GLY 374 HA3 0.00 0.04 0.24 -0.51 4.01 3.78 1jrrP1 GLY 375 H 0.00 0.21 0.09 -0.55 8.43 8.19 1jrrP1 GLY 375 HA2 0.00 0.13 0.79 -0.51 4.01 4.42 1jrrP1 GLY 375 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1jrrP1 VAL 376 H 0.00 0.21 0.11 -0.55 8.24 8.01 1jrrP1 VAL 376 HA 0.00 0.14 0.82 -0.75 4.13 4.34 1jrrP1 VAL 376 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 1jrrP1 VAL 376 HG13 0.00 0.00 -0.17 -0.04 0.97 0.76 1jrrP1 VAL 376 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1jrrP1 MET 377 H 0.00 0.21 0.16 -0.55 8.47 8.29 1jrrP1 MET 377 HA 0.00 0.12 0.74 -0.75 4.52 4.63 1jrrP1 MET 377 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1jrrP1 MET 377 HB3 0.00 0.03 -0.03 -0.04 2.03 1.99 1jrrP1 MET 377 HG2 0.00 0.04 -0.04 -0.04 2.63 2.59 1jrrP1 MET 377 HG3 0.00 0.01 -0.02 -0.04 2.56 2.51 1jrrP1 MET 377 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1jrrP1 THR 378 H 0.00 0.22 0.17 -0.55 8.28 8.12 1jrrP1 THR 378 HA 0.00 0.12 0.83 -0.75 4.39 4.58 1jrrP1 THR 378 HB 0.00 -0.00 0.02 -0.04 4.32 4.30 1jrrP1 THR 378 HG23 0.00 0.07 -0.02 -0.04 1.22 1.23 1jrrP1 GLY 379 H 0.00 0.12 0.15 -0.55 8.43 8.16 1jrrP1 GLY 379 HA2 0.00 0.07 0.56 -0.51 4.01 4.13 1jrrP1 GLY 379 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1jrrP1 ARG 380 H 0.00 0.10 0.08 -0.55 8.46 8.08 1jrrP1 ARG 380 HA 0.00 0.23 0.58 -0.75 4.34 4.39 1jrrP1 ARG 380 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 1jrrP1 ARG 380 HB3 0.00 0.08 -0.16 -0.04 1.80 1.67 1jrrP1 ARG 380 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 1jrrP1 ARG 380 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 1jrrP1 ARG 380 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1jrrP1 ARG 380 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19