============================================================================= 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 ============================================================================= 3h5rE1 MET 71 HA 0.00 0.02 0.20 -0.75 4.52 3.99 3h5rE1 MET 71 HB2 0.00 -0.06 0.05 -0.04 2.15 2.11 3h5rE1 MET 71 HB3 0.00 0.01 -0.11 -0.04 2.03 1.89 3h5rE1 MET 71 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 3h5rE1 MET 71 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 3h5rE1 MET 71 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 3h5rE1 ARG 72 H 0.00 0.13 0.09 -0.55 8.46 8.13 3h5rE1 ARG 72 HA 0.00 0.06 0.39 -0.75 4.34 4.03 3h5rE1 ARG 72 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 3h5rE1 ARG 72 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 3h5rE1 ARG 72 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 3h5rE1 ARG 72 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 3h5rE1 ARG 72 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 3h5rE1 ARG 72 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 3h5rE1 THR 73 H 0.00 0.09 -0.30 -0.55 8.28 7.52 3h5rE1 THR 73 HA 0.00 0.13 0.86 -0.75 4.39 4.63 3h5rE1 THR 73 HB 0.00 0.02 0.05 -0.04 4.32 4.34 3h5rE1 THR 73 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 3h5rE1 GLY 74 H 0.00 0.04 0.08 -0.55 8.43 8.00 3h5rE1 GLY 74 HA2 0.00 0.08 0.39 -0.51 4.01 3.97 3h5rE1 GLY 74 HA3 0.00 0.00 0.30 -0.51 4.01 3.80 3h5rE1 ASN 75 H 0.00 0.07 0.14 -0.55 8.53 8.19 3h5rE1 ASN 75 HA 0.00 0.09 0.45 -0.75 4.76 4.55 3h5rE1 ASN 75 HB2 0.00 -0.05 0.10 -0.04 2.88 2.89 3h5rE1 ASN 75 HB3 0.00 0.08 0.00 -0.04 2.79 2.84 3h5rE1 ASN 75 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 3h5rE1 ASN 75 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 3h5rE1 ALA 76 H 0.00 0.18 0.08 -0.55 8.40 8.12 3h5rE1 ALA 76 HA 0.00 0.19 0.55 -0.75 4.34 4.33 3h5rE1 ALA 76 HB3 0.00 0.02 0.08 -0.04 1.41 1.47