============================================================================= 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 ============================================================================= 1uybA8 ASN 1 HA 0.00 -0.05 0.18 -0.75 4.76 4.14 1uybA8 ASN 1 HB2 0.00 0.03 0.02 -0.04 2.88 2.88 1uybA8 ASN 1 HB3 0.00 -0.13 -0.02 -0.04 2.79 2.60 1uybA8 ASN 1 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 1uybA8 ASN 1 HD22 0.00 0.03 0.02 -0.04 7.74 7.74 1uybA8 ASP 2 H 0.00 0.09 0.01 -0.55 8.40 7.95 1uybA8 ASP 2 HA 0.00 0.25 0.86 -0.75 4.63 4.99 1uybA8 ASP 2 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 1uybA8 ASP 2 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1uybA8 ASP 3 H 0.00 0.13 -0.17 -0.55 8.40 7.81 1uybA8 ASP 3 HA 0.00 0.26 0.82 -0.75 4.63 4.96 1uybA8 ASP 3 HB2 0.00 -0.02 -0.12 -0.04 2.71 2.53 1uybA8 ASP 3 HB3 0.00 0.01 -0.07 -0.04 2.70 2.60 1uybA8 CYS 4 H 0.00 0.19 -0.02 -0.55 8.50 8.13 1uybA8 CYS 4 HA 0.00 0.20 0.61 -0.75 4.58 4.64 1uybA8 CYS 4 HB2 0.00 0.03 0.03 -0.04 2.97 2.99 1uybA8 CYS 4 HB3 0.00 0.00 0.13 -0.04 2.97 3.06 1uybA8 GLU 5 H 0.00 0.42 -0.32 -0.55 8.60 8.16 1uybA8 GLU 5 HA 0.00 0.18 0.64 -0.75 4.29 4.35 1uybA8 GLU 5 HB2 0.00 -0.08 -0.05 -0.04 2.09 1.91 1uybA8 GLU 5 HB3 0.00 0.07 0.02 -0.04 1.99 2.03 1uybA8 GLU 5 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1uybA8 GLU 5 HG3 0.00 0.03 0.16 -0.04 2.34 2.49 1uybA8 LEU 6 H 0.00 -0.01 -0.66 -0.55 8.37 7.16 1uybA8 LEU 6 HA 0.00 0.19 0.61 -0.75 4.35 4.39 1uybA8 LEU 6 HB2 0.00 -0.05 -0.03 -0.04 1.64 1.52 1uybA8 LEU 6 HB3 0.00 -0.00 0.18 -0.04 1.64 1.78 1uybA8 LEU 6 HG 0.00 0.30 0.11 -0.04 1.64 2.01 1uybA8 LEU 6 HD13 0.00 -0.05 -0.27 -0.04 0.93 0.58 1uybA8 LEU 6 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1uybA8 CYS 7 H 0.00 0.30 0.01 -0.55 8.50 8.27 1uybA8 CYS 7 HA 0.00 0.22 0.78 -0.75 4.58 4.82 1uybA8 CYS 7 HB2 0.00 -0.01 -0.26 -0.04 2.97 2.66 1uybA8 CYS 7 HB3 0.00 0.02 -0.03 -0.04 2.97 2.92 1uybA8 VAL 8 H 0.00 0.01 0.12 -0.55 8.24 7.82 1uybA8 VAL 8 HA 0.00 0.18 0.53 -0.75 4.13 4.08 1uybA8 VAL 8 HB 0.00 -0.13 0.09 -0.04 2.12 2.04 1uybA8 VAL 8 HG13 0.00 0.05 0.10 -0.04 0.97 1.07 1uybA8 VAL 8 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 1uybA8 ASN 9 H 0.00 0.19 -0.79 -0.55 8.53 7.39 1uybA8 ASN 9 HA 0.00 0.14 0.34 -0.75 4.76 4.49 1uybA8 ASN 9 HB2 0.00 -0.09 0.15 -0.04 2.88 2.90 1uybA8 ASN 9 HB3 0.00 0.45 -0.16 -0.04 2.79 3.03 1uybA8 ASN 9 HD21 0.00 0.59 -0.52 -0.04 7.03 7.06 1uybA8 ASN 9 HD22 0.00 -0.28 -0.43 -0.04 7.74 6.99 1uybA8 VAL 10 H 0.00 0.20 0.08 -0.55 8.24 7.97 1uybA8 VAL 10 HA 0.00 0.30 0.85 -0.75 4.13 4.52 1uybA8 VAL 10 HB 0.00 0.01 0.20 -0.04 2.12 2.28 1uybA8 VAL 10 HG13 0.00 0.07 -0.32 -0.04 0.97 0.68 1uybA8 VAL 10 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 1uybA8 ALA 11 H 0.00 0.01 0.00 -0.55 8.40 7.86 1uybA8 ALA 11 HA 0.00 0.21 0.65 -0.75 4.34 4.45 1uybA8 ALA 11 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1uybA8 CYS 12 H 0.00 0.02 -0.01 -0.55 8.50 7.97 1uybA8 CYS 12 HA 0.00 -0.03 0.23 -0.75 4.58 4.03 1uybA8 CYS 12 HB2 0.00 0.20 -0.14 -0.04 2.97 2.99 1uybA8 CYS 12 HB3 0.00 0.02 0.11 -0.04 2.97 3.06 1uybA8 THR 13 H 0.00 -0.01 -0.51 -0.55 8.28 7.21 1uybA8 THR 13 HA 0.00 0.09 0.68 -0.75 4.39 4.41 1uybA8 THR 13 HB 0.00 -0.06 -0.03 -0.04 4.32 4.20 1uybA8 THR 13 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1uybA8 GLY 14 H 0.00 0.16 0.07 -0.55 8.43 8.12 1uybA8 GLY 14 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 1uybA8 GLY 14 HA3 0.00 0.10 0.49 -0.51 4.01 4.09 1uybA8 CYS 15 H 0.00 0.00 -0.16 -0.55 8.50 7.80 1uybA8 CYS 15 HA 0.00 0.20 0.50 -0.75 4.58 4.52 1uybA8 CYS 15 HB2 0.00 -0.02 -0.14 -0.04 2.97 2.77 1uybA8 CYS 15 HB3 0.00 0.07 0.06 -0.04 2.97 3.06 1uybA8 LEU 16 H 0.00 -0.07 0.06 -0.55 8.37 7.81 1uybA8 LEU 16 HA 0.00 0.14 0.17 -0.75 4.35 3.91 1uybA8 LEU 16 HB2 0.00 -0.09 0.14 -0.04 1.64 1.65 1uybA8 LEU 16 HB3 0.00 0.06 0.06 -0.04 1.64 1.72 1uybA8 LEU 16 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 1uybA8 LEU 16 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1uybA8 LEU 16 HD23 0.00 0.02 0.03 -0.04 0.89 0.90