============================================================================= 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 ============================================================================= 3k27B1 THR 6 HA 0.00 -0.12 0.21 -0.75 4.39 3.73 3k27B1 THR 6 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 3k27B1 THR 6 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 3k27B1 ALA 7 H 0.00 0.01 0.08 -0.55 8.40 7.95 3k27B1 ALA 7 HA 0.00 0.02 0.19 -0.75 4.34 3.80 3k27B1 ALA 7 HB3 0.00 -0.00 0.08 -0.04 1.41 1.44 3k27B1 ARG 8 H 0.00 0.09 0.09 -0.55 8.46 8.09 3k27B1 ARG 8 HA 0.00 0.23 0.75 -0.75 4.34 4.57 3k27B1 ARG 8 HB2 0.00 0.05 -0.18 -0.04 1.90 1.73 3k27B1 ARG 8 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 3k27B1 ARG 8 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 3k27B1 ARG 8 HG3 0.00 0.08 -0.05 -0.04 1.67 1.66 3k27B1 ARG 8 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3k27B1 ARG 8 HD3 0.00 -0.12 0.05 -0.04 3.22 3.10 3k27B1 SER 10 HA 0.00 -0.05 0.36 -0.75 4.49 4.05 3k27B1 SER 10 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 3k27B1 SER 10 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 3k27B1 THR 11 H 0.00 0.08 0.10 -0.55 8.28 7.91 3k27B1 THR 11 HA 0.00 0.15 0.53 -0.75 4.39 4.31 3k27B1 THR 11 HB 0.00 0.01 0.01 -0.04 4.32 4.29 3k27B1 THR 11 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 3k27B1 GLY 12 H 0.00 0.01 -0.26 -0.55 8.43 7.63 3k27B1 GLY 12 HA2 0.00 0.04 0.08 -0.51 4.01 3.62 3k27B1 GLY 12 HA3 0.00 0.22 0.41 -0.51 4.01 4.13