============================================================================= 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 ============================================================================= 2gpvI1 GLY 1319 HA2 0.00 0.06 0.14 -0.51 4.01 3.71 2gpvI1 GLY 1319 HA3 0.00 -0.05 0.23 -0.51 4.01 3.69 2gpvI1 LEU 1320 H 0.00 0.16 0.10 -0.55 8.37 8.09 2gpvI1 LEU 1320 HA 0.00 0.08 0.37 -0.75 4.35 4.05 2gpvI1 LEU 1320 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 2gpvI1 LEU 1320 HB3 0.00 -0.06 0.17 -0.04 1.64 1.71 2gpvI1 LEU 1320 HG 0.00 0.01 -0.29 -0.04 1.64 1.32 2gpvI1 LEU 1320 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2gpvI1 LEU 1320 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2gpvI1 GLU 1321 H 0.00 0.11 -0.06 -0.55 8.60 8.10 2gpvI1 GLU 1321 HA 0.00 0.06 0.37 -0.75 4.29 3.97 2gpvI1 GLU 1321 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 2gpvI1 GLU 1321 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2gpvI1 GLU 1321 HG2 0.00 0.00 -0.17 -0.04 2.34 2.14 2gpvI1 GLU 1321 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2gpvI1 ALA 1322 H 0.00 0.19 -0.38 -0.55 8.40 7.66 2gpvI1 ALA 1322 HA 0.00 0.02 0.38 -0.75 4.34 3.98 2gpvI1 ALA 1322 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 2gpvI1 ILE 1323 H 0.00 0.58 0.03 -0.55 8.25 8.30 2gpvI1 ILE 1323 HA 0.00 0.00 0.31 -0.75 4.18 3.74 2gpvI1 ILE 1323 HB 0.00 0.06 0.12 -0.04 1.89 2.03 2gpvI1 ILE 1323 HG12 0.00 -0.03 0.03 -0.04 1.49 1.44 2gpvI1 ILE 1323 HG13 0.00 0.17 0.06 -0.04 1.21 1.41 2gpvI1 ILE 1323 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.79 2gpvI1 ILE 1323 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 2gpvI1 ILE 1324 H 0.00 0.49 -0.25 -0.55 8.25 7.94 2gpvI1 ILE 1324 HA 0.00 0.03 0.45 -0.75 4.18 3.91 2gpvI1 ILE 1324 HB 0.00 0.11 0.13 -0.04 1.89 2.09 2gpvI1 ILE 1324 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 2gpvI1 ILE 1324 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 2gpvI1 ILE 1324 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 2gpvI1 ILE 1324 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.77 2gpvI1 ARG 1325 H 0.00 0.51 0.05 -0.55 8.46 8.47 2gpvI1 ARG 1325 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 2gpvI1 ARG 1325 HB2 0.00 0.11 0.24 -0.04 1.90 2.22 2gpvI1 ARG 1325 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 2gpvI1 ARG 1325 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 2gpvI1 ARG 1325 HG3 0.00 -0.02 0.08 -0.04 1.67 1.68 2gpvI1 ARG 1325 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2gpvI1 ARG 1325 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2gpvI1 LYS 1326 H 0.00 0.66 -0.24 -0.55 8.42 8.29 2gpvI1 LYS 1326 HA 0.00 -0.03 0.25 -0.75 4.32 3.79 2gpvI1 LYS 1326 HB2 0.00 0.07 0.08 -0.04 1.87 1.98 2gpvI1 LYS 1326 HB3 0.00 0.11 0.11 -0.04 1.79 1.96 2gpvI1 LYS 1326 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 2gpvI1 LYS 1326 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2gpvI1 LYS 1326 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 2gpvI1 LYS 1326 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2gpvI1 LYS 1326 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2gpvI1 LYS 1326 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2gpvI1 ALA 1327 H 0.00 0.46 -0.14 -0.55 8.40 8.17 2gpvI1 ALA 1327 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 2gpvI1 ALA 1327 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 2gpvI1 LEU 1328 H 0.00 0.49 -0.06 -0.55 8.37 8.26 2gpvI1 LEU 1328 HA 0.00 0.05 0.39 -0.75 4.35 4.03 2gpvI1 LEU 1328 HB2 0.00 0.09 0.08 -0.04 1.64 1.77 2gpvI1 LEU 1328 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 2gpvI1 LEU 1328 HG 0.00 0.04 0.04 -0.04 1.64 1.69 2gpvI1 LEU 1328 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.81 2gpvI1 LEU 1328 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2gpvI1 MET 1329 H 0.00 0.28 -0.30 -0.55 8.47 7.90 2gpvI1 MET 1329 HA 0.00 0.05 0.71 -0.75 4.52 4.53 2gpvI1 MET 1329 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 2gpvI1 MET 1329 HB3 0.00 -0.07 0.00 -0.04 2.03 1.92 2gpvI1 MET 1329 HG2 0.00 0.02 -0.00 -0.04 2.63 2.61 2gpvI1 MET 1329 HG3 0.00 -0.05 0.01 -0.04 2.56 2.48 2gpvI1 MET 1329 HE3 0.00 -0.02 0.00 -0.04 2.10 2.04 2gpvI1 GLY 1330 H 0.00 0.19 -0.21 -0.55 8.43 7.87 2gpvI1 GLY 1330 HA2 0.00 0.11 0.53 -0.51 4.01 4.14 2gpvI1 GLY 1330 HA3 0.00 -0.02 0.19 -0.51 4.01 3.67