============================================================================= 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 ============================================================================= 1uybA6 ASN 1 HA 0.00 -0.02 0.15 -0.75 4.76 4.14 1uybA6 ASN 1 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 1uybA6 ASN 1 HB3 0.00 -0.13 0.09 -0.04 2.79 2.71 1uybA6 ASN 1 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1uybA6 ASN 1 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1uybA6 ASP 2 H 0.00 0.08 0.01 -0.55 8.40 7.94 1uybA6 ASP 2 HA 0.00 0.26 0.83 -0.75 4.63 4.96 1uybA6 ASP 2 HB2 0.00 -0.06 0.03 -0.04 2.71 2.64 1uybA6 ASP 2 HB3 0.00 -0.01 0.22 -0.04 2.70 2.86 1uybA6 ASP 3 H 0.00 0.14 -0.09 -0.55 8.40 7.91 1uybA6 ASP 3 HA 0.00 0.22 0.79 -0.75 4.63 4.89 1uybA6 ASP 3 HB2 0.00 0.02 0.03 -0.04 2.71 2.72 1uybA6 ASP 3 HB3 0.00 -0.06 0.09 -0.04 2.70 2.69 1uybA6 CYS 4 H 0.00 0.18 0.05 -0.55 8.50 8.18 1uybA6 CYS 4 HA 0.00 0.28 0.78 -0.75 4.58 4.88 1uybA6 CYS 4 HB2 0.00 -0.08 0.20 -0.04 2.97 3.06 1uybA6 CYS 4 HB3 0.00 0.13 -0.00 -0.04 2.97 3.06 1uybA6 GLU 5 H 0.00 0.20 -0.37 -0.55 8.60 7.88 1uybA6 GLU 5 HA 0.00 0.17 0.70 -0.75 4.29 4.40 1uybA6 GLU 5 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 1uybA6 GLU 5 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 1uybA6 GLU 5 HG2 0.00 0.02 -0.20 -0.04 2.34 2.12 1uybA6 GLU 5 HG3 0.00 -0.10 -0.06 -0.04 2.34 2.14 1uybA6 LEU 6 H 0.00 0.06 -0.58 -0.55 8.37 7.29 1uybA6 LEU 6 HA 0.00 0.12 0.48 -0.75 4.35 4.19 1uybA6 LEU 6 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 1uybA6 LEU 6 HB3 0.00 0.12 -0.10 -0.04 1.64 1.62 1uybA6 LEU 6 HG 0.00 0.01 -0.12 -0.04 1.64 1.50 1uybA6 LEU 6 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 1uybA6 LEU 6 HD23 0.00 -0.06 -0.29 -0.04 0.89 0.51 1uybA6 CYS 7 H 0.00 0.28 -0.06 -0.55 8.50 8.18 1uybA6 CYS 7 HA 0.00 0.13 0.53 -0.75 4.58 4.49 1uybA6 CYS 7 HB2 0.00 -0.08 0.07 -0.04 2.97 2.92 1uybA6 CYS 7 HB3 0.00 0.18 -0.14 -0.04 2.97 2.97 1uybA6 VAL 8 H 0.00 0.09 0.14 -0.55 8.24 7.92 1uybA6 VAL 8 HA 0.00 -0.04 0.40 -0.75 4.13 3.73 1uybA6 VAL 8 HB 0.00 -0.01 0.57 -0.04 2.12 2.64 1uybA6 VAL 8 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 1uybA6 VAL 8 HG23 0.00 -0.00 0.15 -0.04 0.95 1.05 1uybA6 ASN 9 H 0.00 0.03 0.31 -0.55 8.53 8.33 1uybA6 ASN 9 HA 0.00 -0.04 0.40 -0.75 4.76 4.37 1uybA6 ASN 9 HB2 0.00 -0.04 0.03 -0.04 2.88 2.83 1uybA6 ASN 9 HB3 0.00 0.06 -0.71 -0.04 2.79 2.11 1uybA6 ASN 9 HD21 0.00 0.82 0.08 -0.04 7.03 7.89 1uybA6 ASN 9 HD22 0.00 -0.32 -0.21 -0.04 7.74 7.17 1uybA6 VAL 10 H 0.00 0.14 0.05 -0.55 8.24 7.88 1uybA6 VAL 10 HA 0.00 0.28 0.89 -0.75 4.13 4.55 1uybA6 VAL 10 HB 0.00 0.01 0.01 -0.04 2.12 2.10 1uybA6 VAL 10 HG13 0.00 0.00 0.14 -0.04 0.97 1.07 1uybA6 VAL 10 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 1uybA6 ALA 11 H 0.00 0.22 -0.16 -0.55 8.40 7.91 1uybA6 ALA 11 HA 0.00 0.25 0.76 -0.75 4.34 4.59 1uybA6 ALA 11 HB3 0.00 0.04 -0.06 -0.04 1.41 1.34 1uybA6 CYS 12 H 0.00 0.17 0.02 -0.55 8.50 8.15 1uybA6 CYS 12 HA 0.00 0.01 0.32 -0.75 4.58 4.16 1uybA6 CYS 12 HB2 0.00 0.01 -0.48 -0.04 2.97 2.45 1uybA6 CYS 12 HB3 0.00 0.07 0.17 -0.04 2.97 3.16 1uybA6 THR 13 H 0.00 -0.17 -0.81 -0.55 8.28 6.75 1uybA6 THR 13 HA 0.00 0.12 0.51 -0.75 4.39 4.27 1uybA6 THR 13 HB 0.00 -0.05 0.01 -0.04 4.32 4.24 1uybA6 THR 13 HG23 0.00 -0.02 0.11 -0.04 1.22 1.27 1uybA6 GLY 14 H 0.00 -0.03 -0.02 -0.55 8.43 7.83 1uybA6 GLY 14 HA2 0.00 0.13 0.44 -0.51 4.01 4.06 1uybA6 GLY 14 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 1uybA6 CYS 15 H 0.00 0.06 -0.03 -0.55 8.50 7.98 1uybA6 CYS 15 HA 0.00 0.12 0.84 -0.75 4.58 4.78 1uybA6 CYS 15 HB2 0.00 -0.02 0.14 -0.04 2.97 3.06 1uybA6 CYS 15 HB3 0.00 0.09 0.05 -0.04 2.97 3.07 1uybA6 LEU 16 H 0.00 0.17 0.01 -0.55 8.37 8.00 1uybA6 LEU 16 HA 0.00 0.11 0.18 -0.75 4.35 3.89 1uybA6 LEU 16 HB2 0.00 0.02 0.11 -0.04 1.64 1.72 1uybA6 LEU 16 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 1uybA6 LEU 16 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1uybA6 LEU 16 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1uybA6 LEU 16 HD23 0.00 0.00 0.02 -0.04 0.89 0.87