============================================================================= 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 ============================================================================= 1czyD1 PRO 204 HA 0.00 -0.08 0.20 -0.51 4.44 4.06 1czyD1 PRO 204 HB2 0.00 -0.01 -0.16 -0.04 2.28 2.06 1czyD1 PRO 204 HB3 0.00 -0.01 0.02 -0.04 2.02 1.98 1czyD1 PRO 204 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1czyD1 PRO 204 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1czyD1 PRO 204 HD2 0.00 -0.01 0.07 -0.04 3.68 3.69 1czyD1 PRO 204 HD3 0.00 -0.01 0.04 -0.04 3.65 3.64 1czyD1 GLN 205 H 0.00 0.17 0.12 -0.55 8.47 8.21 1czyD1 GLN 205 HA 0.00 0.17 0.89 -0.75 4.36 4.67 1czyD1 GLN 205 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 1czyD1 GLN 205 HB3 0.00 0.08 0.02 -0.04 2.02 2.07 1czyD1 GLN 205 HG2 0.00 0.06 -0.04 -0.04 2.40 2.38 1czyD1 GLN 205 HG3 0.00 -0.06 -0.23 -0.04 2.39 2.07 1czyD1 GLN 205 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 1czyD1 GLN 205 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1czyD1 GLN 206 H 0.00 0.13 0.12 -0.55 8.47 8.18 1czyD1 GLN 206 HA 0.00 0.05 0.53 -0.75 4.36 4.19 1czyD1 GLN 206 HB2 0.00 0.01 0.08 -0.04 2.15 2.21 1czyD1 GLN 206 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1czyD1 GLN 206 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 1czyD1 GLN 206 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1czyD1 GLN 206 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 1czyD1 GLN 206 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 1czyD1 ALA 207 H 0.00 0.06 0.17 -0.55 8.40 8.08 1czyD1 ALA 207 HA 0.00 0.10 0.49 -0.75 4.34 4.17 1czyD1 ALA 207 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1czyD1 THR 208 H 0.00 0.09 0.16 -0.55 8.28 7.98 1czyD1 THR 208 HA 0.00 0.29 0.82 -0.75 4.39 4.74 1czyD1 THR 208 HB 0.00 0.03 0.08 -0.04 4.32 4.40 1czyD1 THR 208 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1czyD1 ASP 209 H 0.00 -0.01 -0.04 -0.55 8.40 7.80 1czyD1 ASP 209 HA 0.00 0.37 1.09 -0.75 4.63 5.34 1czyD1 ASP 209 HB2 0.00 0.04 0.19 -0.04 2.71 2.89 1czyD1 ASP 209 HB3 0.00 0.02 -0.07 -0.04 2.70 2.61 1czyD1 ASP 210 H 0.00 0.11 -0.31 -0.55 8.40 7.66 1czyD1 ASP 210 HA 0.00 0.28 0.72 -0.75 4.63 4.88 1czyD1 ASP 210 HB2 0.00 0.05 0.03 -0.04 2.71 2.76 1czyD1 ASP 210 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59