============================================================================= 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 ============================================================================= 3n9pB1 ALA 1 HA 0.00 -0.09 0.20 -0.75 4.34 3.70 3n9pB1 ALA 1 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.33 3n9pB1 ARG 2 H 0.00 0.09 0.07 -0.55 8.46 8.07 3n9pB1 ARG 2 HA 0.00 0.12 0.72 -0.75 4.34 4.43 3n9pB1 ARG 2 HB2 0.00 0.05 0.02 -0.04 1.90 1.93 3n9pB1 ARG 2 HB3 0.00 -0.00 0.06 -0.04 1.80 1.82 3n9pB1 ARG 2 HG2 0.00 -0.06 0.17 -0.04 1.67 1.74 3n9pB1 ARG 2 HG3 0.00 0.01 0.14 -0.04 1.67 1.78 3n9pB1 ARG 2 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 3n9pB1 ARG 2 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 3n9pB1 THR 3 H 0.00 0.19 0.11 -0.55 8.28 8.03 3n9pB1 THR 3 HA 0.00 0.23 0.76 -0.75 4.39 4.62 3n9pB1 THR 3 HB 0.00 0.02 0.08 -0.04 4.32 4.37 3n9pB1 THR 3 HG23 0.00 0.02 -0.21 -0.04 1.22 0.99 3n9pB1 GLN 5 HA 0.00 -0.13 0.26 -0.75 4.36 3.74 3n9pB1 GLN 5 HB2 0.00 0.01 -0.06 -0.04 2.15 2.06 3n9pB1 GLN 5 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 3n9pB1 GLN 5 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.24 3n9pB1 GLN 5 HG3 0.00 0.02 0.12 -0.04 2.39 2.49 3n9pB1 GLN 5 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3n9pB1 GLN 5 HE22 0.00 0.01 0.01 -0.04 7.69 7.66 3n9pB1 THR 6 H 0.00 0.03 0.02 -0.55 8.28 7.78 3n9pB1 THR 6 HA 0.00 0.30 0.82 -0.75 4.39 4.75 3n9pB1 THR 6 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 3n9pB1 THR 6 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05