============================================================================= 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 ============================================================================= 1uybA1 ASN 1 HA 0.00 0.04 0.15 -0.75 4.76 4.19 1uybA1 ASN 1 HB2 0.00 -0.00 0.00 -0.04 2.88 2.84 1uybA1 ASN 1 HB3 0.00 -0.09 0.04 -0.04 2.79 2.71 1uybA1 ASN 1 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 1uybA1 ASN 1 HD22 0.00 0.04 0.02 -0.04 7.74 7.75 1uybA1 ASP 2 H 0.00 0.17 0.04 -0.55 8.40 8.07 1uybA1 ASP 2 HA 0.00 0.16 0.64 -0.75 4.63 4.67 1uybA1 ASP 2 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 1uybA1 ASP 2 HB3 0.00 0.02 0.11 -0.04 2.70 2.78 1uybA1 ASP 3 H 0.00 0.17 -0.78 -0.55 8.40 7.24 1uybA1 ASP 3 HA 0.00 0.25 0.78 -0.75 4.63 4.91 1uybA1 ASP 3 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 1uybA1 ASP 3 HB3 0.00 0.05 0.09 -0.04 2.70 2.79 1uybA1 CYS 4 H 0.00 0.20 -0.24 -0.55 8.50 7.91 1uybA1 CYS 4 HA 0.00 0.05 0.27 -0.75 4.58 4.15 1uybA1 CYS 4 HB2 0.00 0.02 -0.36 -0.04 2.97 2.60 1uybA1 CYS 4 HB3 0.00 0.07 0.09 -0.04 2.97 3.08 1uybA1 GLU 5 H 0.00 0.13 -0.33 -0.55 8.60 7.85 1uybA1 GLU 5 HA 0.00 0.17 0.58 -0.75 4.29 4.29 1uybA1 GLU 5 HB2 0.00 -0.07 -0.07 -0.04 2.09 1.91 1uybA1 GLU 5 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 1uybA1 GLU 5 HG2 0.00 -0.00 0.07 -0.04 2.34 2.37 1uybA1 GLU 5 HG3 0.00 0.03 0.15 -0.04 2.34 2.48 1uybA1 LEU 6 H 0.00 -0.01 -0.77 -0.55 8.37 7.05 1uybA1 LEU 6 HA 0.00 0.25 0.82 -0.75 4.35 4.66 1uybA1 LEU 6 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 1uybA1 LEU 6 HB3 0.00 0.01 0.14 -0.04 1.64 1.75 1uybA1 LEU 6 HG 0.00 0.07 -0.64 -0.04 1.64 1.03 1uybA1 LEU 6 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1uybA1 LEU 6 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1uybA1 CYS 7 H 0.00 0.23 -0.22 -0.55 8.50 7.96 1uybA1 CYS 7 HA 0.00 0.16 0.81 -0.75 4.58 4.79 1uybA1 CYS 7 HB2 0.00 0.14 -0.06 -0.04 2.97 3.00 1uybA1 CYS 7 HB3 0.00 -0.10 -0.18 -0.04 2.97 2.65 1uybA1 VAL 8 H 0.00 0.29 -0.01 -0.55 8.24 7.97 1uybA1 VAL 8 HA 0.00 0.15 0.62 -0.75 4.13 4.15 1uybA1 VAL 8 HB 0.00 0.25 0.24 -0.04 2.12 2.56 1uybA1 VAL 8 HG13 0.00 -0.01 0.17 -0.04 0.97 1.09 1uybA1 VAL 8 HG23 0.00 -0.04 0.06 -0.04 0.95 0.93 1uybA1 ASN 9 H 0.00 0.07 -0.79 -0.55 8.53 7.26 1uybA1 ASN 9 HA 0.00 0.14 0.34 -0.75 4.76 4.48 1uybA1 ASN 9 HB2 0.00 -0.07 0.15 -0.04 2.88 2.92 1uybA1 ASN 9 HB3 0.00 0.32 -0.25 -0.04 2.79 2.82 1uybA1 ASN 9 HD21 0.00 0.08 -0.02 -0.04 7.03 7.05 1uybA1 ASN 9 HD22 0.00 -0.20 -0.07 -0.04 7.74 7.43 1uybA1 VAL 10 H 0.00 0.19 0.02 -0.55 8.24 7.90 1uybA1 VAL 10 HA 0.00 0.24 0.82 -0.75 4.13 4.44 1uybA1 VAL 10 HB 0.00 0.04 0.16 -0.04 2.12 2.28 1uybA1 VAL 10 HG13 0.00 0.03 -0.28 -0.04 0.97 0.68 1uybA1 VAL 10 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1uybA1 ALA 11 H 0.00 0.02 -0.09 -0.55 8.40 7.78 1uybA1 ALA 11 HA 0.00 0.24 0.64 -0.75 4.34 4.47 1uybA1 ALA 11 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1uybA1 CYS 12 H 0.00 0.15 -0.01 -0.55 8.50 8.09 1uybA1 CYS 12 HA 0.00 0.01 0.25 -0.75 4.58 4.09 1uybA1 CYS 12 HB2 0.00 0.01 -0.28 -0.04 2.97 2.65 1uybA1 CYS 12 HB3 0.00 0.14 -0.01 -0.04 2.97 3.06 1uybA1 THR 13 H 0.00 -0.12 -0.89 -0.55 8.28 6.72 1uybA1 THR 13 HA 0.00 0.17 0.89 -0.75 4.39 4.69 1uybA1 THR 13 HB 0.00 -0.00 0.01 -0.04 4.32 4.29 1uybA1 THR 13 HG23 0.00 0.06 -0.08 -0.04 1.22 1.16 1uybA1 GLY 14 H 0.00 0.17 0.02 -0.55 8.43 8.07 1uybA1 GLY 14 HA2 0.00 0.10 0.23 -0.51 4.01 3.83 1uybA1 GLY 14 HA3 0.00 0.21 0.83 -0.51 4.01 4.54 1uybA1 CYS 15 H 0.00 0.07 -0.01 -0.55 8.50 8.01 1uybA1 CYS 15 HA 0.00 -0.13 0.68 -0.75 4.58 4.38 1uybA1 CYS 15 HB2 0.00 0.06 0.19 -0.04 2.97 3.18 1uybA1 CYS 15 HB3 0.00 0.13 0.04 -0.04 2.97 3.10 1uybA1 LEU 16 H 0.00 0.17 0.03 -0.55 8.37 8.02 1uybA1 LEU 16 HA 0.00 0.05 0.15 -0.75 4.35 3.80 1uybA1 LEU 16 HB2 0.00 0.07 -0.51 -0.04 1.64 1.15 1uybA1 LEU 16 HB3 0.00 0.01 0.04 -0.04 1.64 1.66 1uybA1 LEU 16 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1uybA1 LEU 16 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 1uybA1 LEU 16 HD23 0.00 0.00 0.00 -0.04 0.89 0.85