============================================================================= 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 ============================================================================= 1uybA7 ASN 1 HA 0.00 -0.02 0.17 -0.75 4.76 4.15 1uybA7 ASN 1 HB2 0.00 0.03 0.01 -0.04 2.88 2.87 1uybA7 ASN 1 HB3 0.00 -0.17 0.02 -0.04 2.79 2.60 1uybA7 ASN 1 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 1uybA7 ASN 1 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1uybA7 ASP 2 H 0.00 0.09 0.04 -0.55 8.40 7.98 1uybA7 ASP 2 HA 0.00 0.26 0.85 -0.75 4.63 4.99 1uybA7 ASP 2 HB2 0.00 0.00 0.20 -0.04 2.71 2.87 1uybA7 ASP 2 HB3 0.00 0.04 -0.01 -0.04 2.70 2.69 1uybA7 ASP 3 H 0.00 0.13 -0.25 -0.55 8.40 7.73 1uybA7 ASP 3 HA 0.00 0.26 0.84 -0.75 4.63 4.97 1uybA7 ASP 3 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.60 1uybA7 ASP 3 HB3 0.00 -0.07 0.00 -0.04 2.70 2.60 1uybA7 CYS 4 H 0.00 0.19 0.03 -0.55 8.50 8.16 1uybA7 CYS 4 HA 0.00 0.25 0.80 -0.75 4.58 4.88 1uybA7 CYS 4 HB2 0.00 -0.07 0.16 -0.04 2.97 3.02 1uybA7 CYS 4 HB3 0.00 0.11 0.02 -0.04 2.97 3.07 1uybA7 GLU 5 H 0.00 0.32 -0.35 -0.55 8.60 8.02 1uybA7 GLU 5 HA 0.00 0.16 0.67 -0.75 4.29 4.36 1uybA7 GLU 5 HB2 0.00 -0.09 -0.02 -0.04 2.09 1.94 1uybA7 GLU 5 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 1uybA7 GLU 5 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1uybA7 GLU 5 HG3 0.00 0.05 0.15 -0.04 2.34 2.50 1uybA7 LEU 6 H 0.00 -0.05 -0.50 -0.55 8.37 7.28 1uybA7 LEU 6 HA 0.00 0.24 0.77 -0.75 4.35 4.61 1uybA7 LEU 6 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 1uybA7 LEU 6 HB3 0.00 0.03 0.14 -0.04 1.64 1.77 1uybA7 LEU 6 HG 0.00 0.28 -0.81 -0.04 1.64 1.07 1uybA7 LEU 6 HD13 0.00 -0.06 -0.14 -0.04 0.93 0.69 1uybA7 LEU 6 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1uybA7 CYS 7 H 0.00 0.04 -0.13 -0.55 8.50 7.86 1uybA7 CYS 7 HA 0.00 0.16 0.53 -0.75 4.58 4.52 1uybA7 CYS 7 HB2 0.00 0.05 0.02 -0.04 2.97 2.99 1uybA7 CYS 7 HB3 0.00 -0.00 -0.09 -0.04 2.97 2.84 1uybA7 VAL 8 H 0.00 0.22 0.28 -0.55 8.24 8.19 1uybA7 VAL 8 HA 0.00 0.15 0.57 -0.75 4.13 4.10 1uybA7 VAL 8 HB 0.00 0.17 0.27 -0.04 2.12 2.51 1uybA7 VAL 8 HG13 0.00 -0.01 0.15 -0.04 0.97 1.07 1uybA7 VAL 8 HG23 0.00 -0.03 0.09 -0.04 0.95 0.97 1uybA7 ASN 9 H 0.00 0.23 -0.83 -0.55 8.53 7.39 1uybA7 ASN 9 HA 0.00 0.17 0.38 -0.75 4.76 4.56 1uybA7 ASN 9 HB2 0.00 0.00 0.08 -0.04 2.88 2.92 1uybA7 ASN 9 HB3 0.00 0.25 -0.49 -0.04 2.79 2.51 1uybA7 ASN 9 HD21 0.00 0.26 -0.46 -0.04 7.03 6.79 1uybA7 ASN 9 HD22 0.00 -0.12 -0.26 -0.04 7.74 7.32 1uybA7 VAL 10 H 0.00 0.16 0.04 -0.55 8.24 7.89 1uybA7 VAL 10 HA 0.00 0.23 0.77 -0.75 4.13 4.38 1uybA7 VAL 10 HB 0.00 0.03 0.19 -0.04 2.12 2.30 1uybA7 VAL 10 HG13 0.00 0.02 -0.23 -0.04 0.97 0.72 1uybA7 VAL 10 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 1uybA7 ALA 11 H 0.00 -0.04 -0.02 -0.55 8.40 7.80 1uybA7 ALA 11 HA 0.00 0.27 0.68 -0.75 4.34 4.54 1uybA7 ALA 11 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1uybA7 CYS 12 H 0.00 0.15 -0.01 -0.55 8.50 8.10 1uybA7 CYS 12 HA 0.00 0.01 0.32 -0.75 4.58 4.15 1uybA7 CYS 12 HB2 0.00 -0.01 -0.58 -0.04 2.97 2.34 1uybA7 CYS 12 HB3 0.00 0.10 0.16 -0.04 2.97 3.18 1uybA7 THR 13 H 0.00 -0.14 -0.76 -0.55 8.28 6.83 1uybA7 THR 13 HA 0.00 0.25 0.82 -0.75 4.39 4.71 1uybA7 THR 13 HB 0.00 -0.08 -0.04 -0.04 4.32 4.15 1uybA7 THR 13 HG23 0.00 0.00 0.11 -0.04 1.22 1.29 1uybA7 GLY 14 H 0.00 0.01 -0.32 -0.55 8.43 7.58 1uybA7 GLY 14 HA2 0.00 0.25 0.49 -0.51 4.01 4.24 1uybA7 GLY 14 HA3 0.00 0.07 0.15 -0.51 4.01 3.72 1uybA7 CYS 15 H 0.00 0.23 -0.16 -0.55 8.50 8.02 1uybA7 CYS 15 HA 0.00 -0.05 0.68 -0.75 4.58 4.46 1uybA7 CYS 15 HB2 0.00 0.06 0.13 -0.04 2.97 3.12 1uybA7 CYS 15 HB3 0.00 0.09 0.08 -0.04 2.97 3.10 1uybA7 LEU 16 H 0.00 0.25 0.07 -0.55 8.37 8.14 1uybA7 LEU 16 HA 0.00 0.25 0.66 -0.75 4.35 4.51 1uybA7 LEU 16 HB2 0.00 -0.04 -0.31 -0.04 1.64 1.24 1uybA7 LEU 16 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1uybA7 LEU 16 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 1uybA7 LEU 16 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1uybA7 LEU 16 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83