============================================================================= 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 ============================================================================= 1uybA2 ASN 1 HA 0.00 -0.03 0.13 -0.75 4.76 4.11 1uybA2 ASN 1 HB2 0.00 0.04 0.04 -0.04 2.88 2.91 1uybA2 ASN 1 HB3 0.00 -0.06 -0.03 -0.04 2.79 2.66 1uybA2 ASN 1 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1uybA2 ASN 1 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1uybA2 ASP 2 H 0.00 0.03 0.04 -0.55 8.40 7.92 1uybA2 ASP 2 HA 0.00 0.05 0.29 -0.75 4.63 4.22 1uybA2 ASP 2 HB2 0.00 0.10 -0.74 -0.04 2.71 2.02 1uybA2 ASP 2 HB3 0.00 -0.06 0.12 -0.04 2.70 2.71 1uybA2 ASP 3 H 0.00 0.18 0.07 -0.55 8.40 8.10 1uybA2 ASP 3 HA 0.00 0.23 0.91 -0.75 4.63 5.02 1uybA2 ASP 3 HB2 0.00 0.06 0.03 -0.04 2.71 2.77 1uybA2 ASP 3 HB3 0.00 0.04 -0.01 -0.04 2.70 2.68 1uybA2 CYS 4 H 0.00 0.29 0.02 -0.55 8.50 8.26 1uybA2 CYS 4 HA 0.00 0.05 0.25 -0.75 4.58 4.12 1uybA2 CYS 4 HB2 0.00 0.25 -0.33 -0.04 2.97 2.85 1uybA2 CYS 4 HB3 0.00 -0.23 0.18 -0.04 2.97 2.88 1uybA2 GLU 5 H 0.00 -0.01 -0.84 -0.55 8.60 7.20 1uybA2 GLU 5 HA 0.00 0.19 0.64 -0.75 4.29 4.37 1uybA2 GLU 5 HB2 0.00 0.00 -0.06 -0.04 2.09 2.00 1uybA2 GLU 5 HB3 0.00 0.00 -0.09 -0.04 1.99 1.86 1uybA2 GLU 5 HG2 0.00 0.02 0.08 -0.04 2.34 2.39 1uybA2 GLU 5 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1uybA2 LEU 6 H 0.00 0.01 -0.68 -0.55 8.37 7.15 1uybA2 LEU 6 HA 0.00 0.19 0.62 -0.75 4.35 4.41 1uybA2 LEU 6 HB2 0.00 -0.09 -0.06 -0.04 1.64 1.45 1uybA2 LEU 6 HB3 0.00 0.02 0.11 -0.04 1.64 1.73 1uybA2 LEU 6 HG 0.00 0.30 -0.05 -0.04 1.64 1.85 1uybA2 LEU 6 HD13 0.00 -0.08 -0.36 -0.04 0.93 0.45 1uybA2 LEU 6 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1uybA2 CYS 7 H 0.00 0.32 -0.10 -0.55 8.50 8.17 1uybA2 CYS 7 HA 0.00 0.08 0.33 -0.75 4.58 4.24 1uybA2 CYS 7 HB2 0.00 -0.28 0.01 -0.04 2.97 2.65 1uybA2 CYS 7 HB3 0.00 0.26 -0.21 -0.04 2.97 2.98 1uybA2 VAL 8 H 0.00 -0.03 0.13 -0.55 8.24 7.79 1uybA2 VAL 8 HA 0.00 0.01 0.41 -0.75 4.13 3.80 1uybA2 VAL 8 HB 0.00 0.18 0.37 -0.04 2.12 2.63 1uybA2 VAL 8 HG13 0.00 0.01 0.06 -0.04 0.97 0.99 1uybA2 VAL 8 HG23 0.00 -0.03 0.17 -0.04 0.95 1.05 1uybA2 ASN 9 H 0.00 0.26 0.44 -0.55 8.53 8.69 1uybA2 ASN 9 HA 0.00 -0.00 0.36 -0.75 4.76 4.37 1uybA2 ASN 9 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 1uybA2 ASN 9 HB3 0.00 -0.01 -0.70 -0.04 2.79 2.03 1uybA2 ASN 9 HD21 0.00 0.17 0.06 -0.04 7.03 7.22 1uybA2 ASN 9 HD22 0.00 -0.15 -0.06 -0.04 7.74 7.49 1uybA2 VAL 10 H 0.00 0.13 0.06 -0.55 8.24 7.87 1uybA2 VAL 10 HA 0.00 0.46 0.97 -0.75 4.13 4.80 1uybA2 VAL 10 HB 0.00 -0.04 0.25 -0.04 2.12 2.28 1uybA2 VAL 10 HG13 0.00 -0.05 -0.04 -0.04 0.97 0.84 1uybA2 VAL 10 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1uybA2 ALA 11 H 0.00 0.23 -0.17 -0.55 8.40 7.91 1uybA2 ALA 11 HA 0.00 0.21 0.71 -0.75 4.34 4.51 1uybA2 ALA 11 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1uybA2 CYS 12 H 0.00 0.12 -0.00 -0.55 8.50 8.07 1uybA2 CYS 12 HA 0.00 -0.03 0.28 -0.75 4.58 4.08 1uybA2 CYS 12 HB2 0.00 0.18 -0.22 -0.04 2.97 2.88 1uybA2 CYS 12 HB3 0.00 -0.01 0.15 -0.04 2.97 3.07 1uybA2 THR 13 H 0.00 0.04 -0.65 -0.55 8.28 7.12 1uybA2 THR 13 HA 0.00 0.10 0.80 -0.75 4.39 4.53 1uybA2 THR 13 HB 0.00 -0.03 -0.01 -0.04 4.32 4.23 1uybA2 THR 13 HG23 0.00 0.10 -0.06 -0.04 1.22 1.22 1uybA2 GLY 14 H 0.00 0.17 0.05 -0.55 8.43 8.10 1uybA2 GLY 14 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 1uybA2 GLY 14 HA3 0.00 0.13 0.49 -0.51 4.01 4.12 1uybA2 CYS 15 H 0.00 0.06 -0.21 -0.55 8.50 7.80 1uybA2 CYS 15 HA 0.00 0.08 0.70 -0.75 4.58 4.61 1uybA2 CYS 15 HB2 0.00 -0.05 -0.00 -0.04 2.97 2.87 1uybA2 CYS 15 HB3 0.00 0.04 0.05 -0.04 2.97 3.01 1uybA2 LEU 16 H 0.00 0.29 0.04 -0.55 8.37 8.15 1uybA2 LEU 16 HA 0.00 0.26 0.71 -0.75 4.35 4.57 1uybA2 LEU 16 HB2 0.00 -0.02 -0.21 -0.04 1.64 1.37 1uybA2 LEU 16 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 1uybA2 LEU 16 HG 0.00 0.05 -0.03 -0.04 1.64 1.62 1uybA2 LEU 16 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1uybA2 LEU 16 HD23 0.00 0.00 0.03 -0.04 0.89 0.88