============================================================================= 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 ============================================================================= 1umwE1 PRO 1 HA 0.00 -0.10 0.24 -0.51 4.44 4.07 1umwE1 PRO 1 HB2 0.00 0.18 -0.00 -0.04 2.28 2.42 1umwE1 PRO 1 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1umwE1 PRO 1 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1umwE1 PRO 1 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 1umwE1 PRO 1 HD2 0.00 -0.01 0.07 -0.04 3.68 3.70 1umwE1 PRO 1 HD3 0.00 -0.02 0.04 -0.04 3.65 3.63 1umwE1 MET 2 H 0.00 0.12 0.11 -0.55 8.47 8.15 1umwE1 MET 2 HA 0.00 0.19 0.73 -0.75 4.52 4.69 1umwE1 MET 2 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1umwE1 MET 2 HB3 0.00 0.00 0.17 -0.04 2.03 2.16 1umwE1 MET 2 HG2 0.00 -0.04 -0.07 -0.04 2.63 2.48 1umwE1 MET 2 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1umwE1 MET 2 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1umwE1 GLN 3 H 0.00 0.20 -0.17 -0.55 8.47 7.95 1umwE1 GLN 3 HA 0.00 0.10 0.60 -0.75 4.36 4.31 1umwE1 GLN 3 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 1umwE1 GLN 3 HB3 0.00 0.04 -0.09 -0.04 2.02 1.93 1umwE1 GLN 3 HG2 0.00 -0.18 -0.04 -0.04 2.40 2.14 1umwE1 GLN 3 HG3 0.00 0.23 -0.11 -0.04 2.39 2.47 1umwE1 GLN 3 HE21 0.00 -0.03 0.01 -0.04 6.97 6.90 1umwE1 GLN 3 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 1umwE1 SER 4 H 0.00 0.07 0.04 -0.55 8.46 8.03 1umwE1 SER 4 HA 0.00 0.17 0.39 -0.75 4.49 4.29 1umwE1 SER 4 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1umwE1 SER 4 HB3 0.00 0.02 0.06 -0.04 3.93 3.96 1umwE1 PRO 6 HA 0.00 -0.13 0.10 -0.51 4.44 3.90 1umwE1 PRO 6 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 1umwE1 PRO 6 HB3 0.00 -0.06 0.08 -0.04 2.02 1.99 1umwE1 PRO 6 HG2 0.00 -0.03 -0.01 -0.04 2.03 1.94 1umwE1 PRO 6 HG3 0.00 0.00 0.09 -0.04 2.03 2.08 1umwE1 PRO 6 HD2 0.00 -0.04 -0.04 -0.04 3.68 3.56 1umwE1 PRO 6 HD3 0.00 0.05 -1.24 -0.04 3.65 2.42 1umwE1 LEU 7 H 0.00 0.05 -0.02 -0.55 8.37 7.86 1umwE1 LEU 7 HA 0.00 0.11 0.19 -0.75 4.35 3.89 1umwE1 LEU 7 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 1umwE1 LEU 7 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 1umwE1 LEU 7 HG 0.00 0.01 0.03 -0.04 1.64 1.65 1umwE1 LEU 7 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1umwE1 LEU 7 HD23 0.00 0.00 0.01 -0.04 0.89 0.86