============================================================================= 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 ============================================================================= 1tzsX1 PRO 19 HA 0.00 -0.11 0.20 -0.51 4.44 4.02 1tzsX1 PRO 19 HB2 0.00 0.10 -0.06 -0.04 2.28 2.28 1tzsX1 PRO 19 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 1tzsX1 PRO 19 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1tzsX1 PRO 19 HG3 0.00 -0.02 0.01 -0.04 2.03 1.97 1tzsX1 PRO 19 HD2 0.00 -0.01 0.03 -0.04 3.68 3.66 1tzsX1 PRO 19 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1tzsX1 ALA 20 H 0.00 0.05 0.07 -0.55 8.40 7.97 1tzsX1 ALA 20 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1tzsX1 ALA 20 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1tzsX1 MET 21 H 0.00 0.11 0.16 -0.55 8.47 8.19 1tzsX1 MET 21 HA 0.00 0.10 0.72 -0.75 4.52 4.59 1tzsX1 MET 21 HB2 0.00 -0.05 0.17 -0.04 2.15 2.23 1tzsX1 MET 21 HB3 0.00 0.07 0.03 -0.04 2.03 2.09 1tzsX1 MET 21 HG2 0.00 0.02 0.03 -0.04 2.63 2.64 1tzsX1 MET 21 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1tzsX1 MET 21 HE3 0.00 0.02 -0.12 -0.04 2.10 1.96 1tzsX1 ALA 22 H 0.00 0.11 0.13 -0.55 8.40 8.10 1tzsX1 ALA 22 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1tzsX1 ALA 22 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 1tzsX1 MET 23 H 0.00 0.17 0.06 -0.55 8.47 8.15 1tzsX1 MET 23 HA 0.00 0.26 0.69 -0.75 4.52 4.72 1tzsX1 MET 23 HB2 0.00 0.07 -0.03 -0.04 2.15 2.14 1tzsX1 MET 23 HB3 0.00 -0.01 0.08 -0.04 2.03 2.06 1tzsX1 MET 23 HG2 0.00 -0.00 0.02 -0.04 2.63 2.61 1tzsX1 MET 23 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1tzsX1 MET 23 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09