============================================================================= 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 ============================================================================= 1uybA3 ASN 1 HA 0.00 -0.01 0.14 -0.75 4.76 4.14 1uybA3 ASN 1 HB2 0.00 -0.09 0.08 -0.04 2.88 2.84 1uybA3 ASN 1 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1uybA3 ASN 1 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1uybA3 ASN 1 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1uybA3 ASP 2 H 0.00 0.09 -0.00 -0.55 8.40 7.94 1uybA3 ASP 2 HA 0.00 0.24 0.86 -0.75 4.63 4.98 1uybA3 ASP 2 HB2 0.00 -0.03 -0.10 -0.04 2.71 2.54 1uybA3 ASP 2 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 1uybA3 ASP 3 H 0.00 0.12 -0.15 -0.55 8.40 7.82 1uybA3 ASP 3 HA 0.00 0.04 0.32 -0.75 4.63 4.24 1uybA3 ASP 3 HB2 0.00 -0.12 0.12 -0.04 2.71 2.67 1uybA3 ASP 3 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 1uybA3 CYS 4 H 0.00 0.06 0.11 -0.55 8.50 8.12 1uybA3 CYS 4 HA 0.00 0.10 0.37 -0.75 4.58 4.30 1uybA3 CYS 4 HB2 0.00 -0.16 0.21 -0.04 2.97 2.98 1uybA3 CYS 4 HB3 0.00 0.46 -0.11 -0.04 2.97 3.28 1uybA3 GLU 5 H 0.00 0.17 0.12 -0.55 8.60 8.34 1uybA3 GLU 5 HA 0.00 0.17 0.72 -0.75 4.29 4.43 1uybA3 GLU 5 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1uybA3 GLU 5 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 1uybA3 GLU 5 HG2 0.00 0.03 0.16 -0.04 2.34 2.49 1uybA3 GLU 5 HG3 0.00 0.04 0.20 -0.04 2.34 2.53 1uybA3 LEU 6 H 0.00 -0.05 -0.53 -0.55 8.37 7.25 1uybA3 LEU 6 HA 0.00 0.24 0.70 -0.75 4.35 4.53 1uybA3 LEU 6 HB2 0.00 -0.13 -0.11 -0.04 1.64 1.37 1uybA3 LEU 6 HB3 0.00 0.04 0.15 -0.04 1.64 1.78 1uybA3 LEU 6 HG 0.00 0.24 0.13 -0.04 1.64 1.97 1uybA3 LEU 6 HD13 0.00 -0.04 -0.15 -0.04 0.93 0.70 1uybA3 LEU 6 HD23 0.00 -0.00 0.04 -0.04 0.89 0.88 1uybA3 CYS 7 H 0.00 0.10 -0.07 -0.55 8.50 7.98 1uybA3 CYS 7 HA 0.00 0.21 0.55 -0.75 4.58 4.59 1uybA3 CYS 7 HB2 0.00 -0.34 0.27 -0.04 2.97 2.86 1uybA3 CYS 7 HB3 0.00 0.09 0.13 -0.04 2.97 3.15 1uybA3 VAL 8 H 0.00 -0.09 0.16 -0.55 8.24 7.76 1uybA3 VAL 8 HA 0.00 0.19 0.49 -0.75 4.13 4.05 1uybA3 VAL 8 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 1uybA3 VAL 8 HG13 0.00 0.03 0.12 -0.04 0.97 1.08 1uybA3 VAL 8 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.88 1uybA3 ASN 9 H 0.00 0.06 -0.84 -0.55 8.53 7.20 1uybA3 ASN 9 HA 0.00 0.15 0.29 -0.75 4.76 4.45 1uybA3 ASN 9 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 1uybA3 ASN 9 HB3 0.00 0.37 -0.25 -0.04 2.79 2.87 1uybA3 ASN 9 HD21 0.00 0.18 -0.14 -0.04 7.03 7.03 1uybA3 ASN 9 HD22 0.00 -0.08 -0.17 -0.04 7.74 7.44 1uybA3 VAL 10 H 0.00 0.20 0.00 -0.55 8.24 7.90 1uybA3 VAL 10 HA 0.00 0.19 0.78 -0.75 4.13 4.34 1uybA3 VAL 10 HB 0.00 0.03 0.19 -0.04 2.12 2.29 1uybA3 VAL 10 HG13 0.00 0.04 -0.23 -0.04 0.97 0.74 1uybA3 VAL 10 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 1uybA3 ALA 11 H 0.00 -0.01 -0.02 -0.55 8.40 7.83 1uybA3 ALA 11 HA 0.00 0.24 0.66 -0.75 4.34 4.48 1uybA3 ALA 11 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 1uybA3 CYS 12 H 0.00 0.01 0.04 -0.55 8.50 8.01 1uybA3 CYS 12 HA 0.00 -0.01 0.30 -0.75 4.58 4.11 1uybA3 CYS 12 HB2 0.00 -0.05 -0.28 -0.04 2.97 2.60 1uybA3 CYS 12 HB3 0.00 0.11 0.12 -0.04 2.97 3.16 1uybA3 THR 13 H 0.00 -0.02 -0.43 -0.55 8.28 7.28 1uybA3 THR 13 HA 0.00 0.16 0.85 -0.75 4.39 4.64 1uybA3 THR 13 HB 0.00 -0.00 -0.03 -0.04 4.32 4.25 1uybA3 THR 13 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1uybA3 GLY 14 H 0.00 0.20 0.05 -0.55 8.43 8.13 1uybA3 GLY 14 HA2 0.00 0.05 0.33 -0.51 4.01 3.87 1uybA3 GLY 14 HA3 0.00 0.08 0.41 -0.51 4.01 3.98 1uybA3 CYS 15 H 0.00 -0.02 -0.32 -0.55 8.50 7.61 1uybA3 CYS 15 HA 0.00 0.23 0.59 -0.75 4.58 4.64 1uybA3 CYS 15 HB2 0.00 -0.05 -0.11 -0.04 2.97 2.77 1uybA3 CYS 15 HB3 0.00 0.05 0.12 -0.04 2.97 3.10 1uybA3 LEU 16 H 0.00 -0.10 0.10 -0.55 8.37 7.82 1uybA3 LEU 16 HA 0.00 0.26 0.49 -0.75 4.35 4.34 1uybA3 LEU 16 HB2 0.00 -0.13 0.10 -0.04 1.64 1.57 1uybA3 LEU 16 HB3 0.00 0.06 0.08 -0.04 1.64 1.74 1uybA3 LEU 16 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1uybA3 LEU 16 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 1uybA3 LEU 16 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86