============================================================================= 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 ============================================================================= 3i91C1 GLN 5 HA 0.00 -0.08 0.21 -0.75 4.36 3.73 3i91C1 GLN 5 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 3i91C1 GLN 5 HB3 0.00 0.02 -0.01 -0.04 2.02 1.98 3i91C1 GLN 5 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 3i91C1 GLN 5 HG3 0.00 -0.01 0.05 -0.04 2.39 2.38 3i91C1 GLN 5 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 3i91C1 GLN 5 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3i91C1 THR 6 H 0.00 0.11 0.13 -0.55 8.28 7.97 3i91C1 THR 6 HA 0.00 0.30 1.13 -0.75 4.39 5.07 3i91C1 THR 6 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 3i91C1 THR 6 HG23 0.00 0.02 -0.13 -0.04 1.22 1.06 3i91C1 ALA 7 H 0.00 0.37 0.24 -0.55 8.40 8.46 3i91C1 ALA 7 HA 0.00 0.08 0.66 -0.75 4.34 4.33 3i91C1 ALA 7 HB3 0.00 0.03 -0.05 -0.04 1.41 1.36 3i91C1 ARG 8 H 0.00 0.16 0.09 -0.55 8.46 8.16 3i91C1 ARG 8 HA 0.00 0.18 0.52 -0.75 4.34 4.28 3i91C1 ARG 8 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 3i91C1 ARG 8 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 3i91C1 ARG 8 HG2 0.00 0.12 -0.05 -0.04 1.67 1.69 3i91C1 ARG 8 HG3 0.00 0.01 0.06 -0.04 1.67 1.69 3i91C1 ARG 8 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 3i91C1 ARG 8 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 3i91C1 SER 10 HA 0.00 -0.12 0.19 -0.75 4.49 3.81 3i91C1 SER 10 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 3i91C1 SER 10 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.86 3i91C1 THR 11 H 0.00 0.04 0.11 -0.55 8.28 7.88 3i91C1 THR 11 HA 0.00 0.04 0.62 -0.75 4.39 4.29 3i91C1 THR 11 HB 0.00 0.01 0.08 -0.04 4.32 4.37 3i91C1 THR 11 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 3i91C1 GLY 12 H 0.00 0.05 0.07 -0.55 8.43 8.01 3i91C1 GLY 12 HA2 0.00 0.16 0.16 -0.51 4.01 3.82 3i91C1 GLY 12 HA3 0.00 0.02 0.18 -0.51 4.01 3.71