============================================================================= 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 ============================================================================= 2uxnE1 ALA 1 HA 0.00 -0.05 0.16 -0.75 4.34 3.70 2uxnE1 ALA 1 HB3 0.00 -0.01 0.06 -0.04 1.41 1.41 2uxnE1 ARG 2 H 0.00 0.19 0.07 -0.55 8.46 8.17 2uxnE1 ARG 2 HA 0.00 0.12 0.88 -0.75 4.34 4.58 2uxnE1 ARG 2 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 2uxnE1 ARG 2 HB3 0.00 0.06 -0.14 -0.04 1.80 1.69 2uxnE1 ARG 2 HG2 0.00 0.02 0.05 -0.04 1.67 1.69 2uxnE1 ARG 2 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 2uxnE1 ARG 2 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 2uxnE1 ARG 2 HD3 0.00 0.01 -0.02 -0.04 3.22 3.16 2uxnE1 THR 3 H 0.00 0.16 0.04 -0.55 8.28 7.93 2uxnE1 THR 3 HA 0.00 0.02 0.22 -0.75 4.39 3.87 2uxnE1 THR 3 HB 0.00 0.17 0.05 -0.04 4.32 4.50 2uxnE1 THR 3 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 2uxnE1 GLN 5 HA 0.00 -0.06 0.31 -0.75 4.36 3.86 2uxnE1 GLN 5 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2uxnE1 GLN 5 HB3 0.00 -0.02 0.16 -0.04 2.02 2.12 2uxnE1 GLN 5 HG2 0.00 -0.02 -0.14 -0.04 2.40 2.19 2uxnE1 GLN 5 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 2uxnE1 GLN 5 HE21 0.00 -0.01 0.04 -0.04 6.97 6.95 2uxnE1 GLN 5 HE22 0.00 -0.04 0.01 -0.04 7.69 7.61 2uxnE1 THR 6 H 0.00 0.15 0.12 -0.55 8.28 8.01 2uxnE1 THR 6 HA 0.00 0.11 0.59 -0.75 4.39 4.34 2uxnE1 THR 6 HB 0.00 -0.27 0.22 -0.04 4.32 4.23 2uxnE1 THR 6 HG23 0.00 0.03 -0.06 -0.04 1.22 1.14 2uxnE1 ALA 7 H 0.00 0.19 0.06 -0.55 8.40 8.11 2uxnE1 ALA 7 HA 0.00 0.17 0.40 -0.75 4.34 4.15 2uxnE1 ALA 7 HB3 0.00 0.04 -0.04 -0.04 1.41 1.38