============================================================================= 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 ============================================================================= 2gpvG1 GLY 1319 HA2 0.00 0.06 0.25 -0.51 4.01 3.81 2gpvG1 GLY 1319 HA3 0.00 -0.12 0.18 -0.51 4.01 3.56 2gpvG1 LEU 1320 H 0.00 0.18 0.06 -0.55 8.37 8.06 2gpvG1 LEU 1320 HA 0.00 0.06 0.40 -0.75 4.35 4.06 2gpvG1 LEU 1320 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 2gpvG1 LEU 1320 HB3 0.00 0.21 0.58 -0.04 1.64 2.39 2gpvG1 LEU 1320 HG 0.00 -0.02 -0.25 -0.04 1.64 1.32 2gpvG1 LEU 1320 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2gpvG1 LEU 1320 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2gpvG1 GLU 1321 H 0.00 0.46 -0.17 -0.55 8.60 8.34 2gpvG1 GLU 1321 HA 0.00 0.12 0.53 -0.75 4.29 4.18 2gpvG1 GLU 1321 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2gpvG1 GLU 1321 HB3 0.00 0.04 -0.05 -0.04 1.99 1.93 2gpvG1 GLU 1321 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2gpvG1 GLU 1321 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2gpvG1 ALA 1322 H 0.00 0.13 -0.22 -0.55 8.40 7.76 2gpvG1 ALA 1322 HA 0.00 0.11 0.34 -0.75 4.34 4.03 2gpvG1 ALA 1322 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2gpvG1 ILE 1323 H 0.00 -0.05 -0.38 -0.55 8.25 7.27 2gpvG1 ILE 1323 HA 0.00 0.11 0.36 -0.75 4.18 3.90 2gpvG1 ILE 1323 HB 0.00 0.02 0.14 -0.04 1.89 2.01 2gpvG1 ILE 1323 HG12 0.00 0.09 0.01 -0.04 1.49 1.55 2gpvG1 ILE 1323 HG13 0.00 -0.18 0.06 -0.04 1.21 1.05 2gpvG1 ILE 1323 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 2gpvG1 ILE 1323 HD13 0.00 0.04 0.05 -0.04 0.88 0.93 2gpvG1 ILE 1324 H 0.00 0.56 -0.03 -0.55 8.25 8.23 2gpvG1 ILE 1324 HA 0.00 0.04 0.38 -0.75 4.18 3.85 2gpvG1 ILE 1324 HB 0.00 0.09 0.21 -0.04 1.89 2.15 2gpvG1 ILE 1324 HG12 0.00 -0.01 0.05 -0.04 1.49 1.48 2gpvG1 ILE 1324 HG13 0.00 -0.01 0.11 -0.04 1.21 1.28 2gpvG1 ILE 1324 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.76 2gpvG1 ILE 1324 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 2gpvG1 ARG 1325 H 0.00 0.54 -0.19 -0.55 8.46 8.26 2gpvG1 ARG 1325 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2gpvG1 ARG 1325 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 2gpvG1 ARG 1325 HB3 0.00 -0.01 0.13 -0.04 1.80 1.88 2gpvG1 ARG 1325 HG2 0.00 0.00 -0.11 -0.04 1.67 1.52 2gpvG1 ARG 1325 HG3 0.00 -0.01 0.03 -0.04 1.67 1.64 2gpvG1 ARG 1325 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2gpvG1 ARG 1325 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2gpvG1 LYS 1326 H 0.00 0.65 -0.01 -0.55 8.42 8.51 2gpvG1 LYS 1326 HA 0.00 -0.05 0.35 -0.75 4.32 3.87 2gpvG1 LYS 1326 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 2gpvG1 LYS 1326 HB3 0.00 0.06 0.19 -0.04 1.79 1.99 2gpvG1 LYS 1326 HG2 0.00 0.03 -0.24 -0.04 1.46 1.21 2gpvG1 LYS 1326 HG3 0.00 -0.05 0.04 -0.04 1.46 1.40 2gpvG1 LYS 1326 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2gpvG1 LYS 1326 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2gpvG1 LYS 1326 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2gpvG1 LYS 1326 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2gpvG1 ALA 1327 H 0.00 0.64 -0.30 -0.55 8.40 8.19 2gpvG1 ALA 1327 HA 0.00 -0.01 0.32 -0.75 4.34 3.89 2gpvG1 ALA 1327 HB3 0.00 -0.03 0.07 -0.04 1.41 1.40 2gpvG1 LEU 1328 H 0.00 0.53 -0.05 -0.55 8.37 8.30 2gpvG1 LEU 1328 HA 0.00 0.04 0.62 -0.75 4.35 4.25 2gpvG1 LEU 1328 HB2 0.00 0.05 0.19 -0.04 1.64 1.84 2gpvG1 LEU 1328 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 2gpvG1 LEU 1328 HG 0.00 0.04 0.05 -0.04 1.64 1.69 2gpvG1 LEU 1328 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 2gpvG1 LEU 1328 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 2gpvG1 MET 1329 H 0.00 0.57 0.00 -0.55 8.47 8.49 2gpvG1 MET 1329 HA 0.00 -0.07 0.31 -0.75 4.52 4.00 2gpvG1 MET 1329 HB2 0.00 0.15 0.18 -0.04 2.15 2.44 2gpvG1 MET 1329 HB3 0.00 -0.09 -0.02 -0.04 2.03 1.88 2gpvG1 MET 1329 HG2 0.00 0.21 0.03 -0.04 2.63 2.83 2gpvG1 MET 1329 HG3 0.00 -0.11 -0.10 -0.04 2.56 2.31 2gpvG1 MET 1329 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2gpvG1 GLY 1330 H 0.00 0.32 -0.18 -0.55 8.43 8.02 2gpvG1 GLY 1330 HA2 0.00 0.18 0.64 -0.51 4.01 4.32 2gpvG1 GLY 1330 HA3 0.00 -0.04 0.09 -0.51 4.01 3.55