============================================================================= 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 ============================================================================= 2oqsB1 ARG 301 HA 0.00 -0.01 0.17 -0.75 4.34 3.75 2oqsB1 ARG 301 HB2 0.00 -0.05 0.01 -0.04 1.90 1.82 2oqsB1 ARG 301 HB3 0.00 0.01 -0.19 -0.04 1.80 1.58 2oqsB1 ARG 301 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2oqsB1 ARG 301 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2oqsB1 ARG 301 HD2 0.00 0.01 -0.06 -0.04 3.22 3.12 2oqsB1 ARG 301 HD3 0.00 0.01 -0.01 -0.04 3.22 3.17 2oqsB1 ARG 302 H 0.00 0.15 0.05 -0.55 8.46 8.10 2oqsB1 ARG 302 HA 0.00 -0.05 0.36 -0.75 4.34 3.90 2oqsB1 ARG 302 HB2 0.00 -0.02 -0.16 -0.04 1.90 1.68 2oqsB1 ARG 302 HB3 0.00 0.15 0.22 -0.04 1.80 2.13 2oqsB1 ARG 302 HG2 0.00 -0.02 -0.09 -0.04 1.67 1.52 2oqsB1 ARG 302 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 2oqsB1 ARG 302 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2oqsB1 ARG 302 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 2oqsB1 GLU 303 H 0.00 0.11 0.06 -0.55 8.60 8.22 2oqsB1 GLU 303 HA 0.00 0.21 0.91 -0.75 4.29 4.66 2oqsB1 GLU 303 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 2oqsB1 GLU 303 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 2oqsB1 GLU 303 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 2oqsB1 GLU 303 HG3 0.00 0.09 -0.50 -0.04 2.34 1.89 2oqsB1 THR 304 H 0.00 0.23 0.13 -0.55 8.28 8.09 2oqsB1 THR 304 HA 0.00 0.15 0.95 -0.75 4.39 4.74 2oqsB1 THR 304 HB 0.00 0.01 0.02 -0.04 4.32 4.30 2oqsB1 THR 304 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2oqsB1 GLN 305 H 0.00 0.11 0.14 -0.55 8.47 8.18 2oqsB1 GLN 305 HA 0.00 0.11 0.60 -0.75 4.36 4.32 2oqsB1 GLN 305 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 2oqsB1 GLN 305 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 2oqsB1 GLN 305 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2oqsB1 GLN 305 HG3 0.00 0.02 -0.05 -0.04 2.39 2.32 2oqsB1 GLN 305 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 2oqsB1 GLN 305 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 2oqsB1 VAL 306 H 0.00 0.09 0.07 -0.55 8.24 7.85 2oqsB1 VAL 306 HA 0.00 0.20 0.53 -0.75 4.13 4.11 2oqsB1 VAL 306 HB 0.00 0.01 0.05 -0.04 2.12 2.13 2oqsB1 VAL 306 HG13 0.00 0.03 -0.25 -0.04 0.97 0.71 2oqsB1 VAL 306 HG23 0.00 0.00 0.00 -0.04 0.95 0.91