============================================================================= 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 ============================================================================= 1uyaA4 ASN 1 HA 0.00 -0.09 0.18 -0.75 4.76 4.10 1uyaA4 ASN 1 HB2 0.00 -0.06 -0.05 -0.04 2.88 2.73 1uyaA4 ASN 1 HB3 0.00 0.02 0.04 -0.04 2.79 2.80 1uyaA4 ASN 1 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1uyaA4 ASN 1 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1uyaA4 ASP 2 H 0.00 0.10 -0.05 -0.55 8.40 7.90 1uyaA4 ASP 2 HA 0.00 0.13 0.52 -0.75 4.63 4.52 1uyaA4 ASP 2 HB2 0.00 0.15 -0.40 -0.04 2.71 2.42 1uyaA4 ASP 2 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 1uyaA4 ASP 3 H 0.00 0.23 -0.11 -0.55 8.40 7.97 1uyaA4 ASP 3 HA 0.00 0.20 0.85 -0.75 4.63 4.93 1uyaA4 ASP 3 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 1uyaA4 ASP 3 HB3 0.00 0.08 -0.14 -0.04 2.70 2.60 1uyaA4 CYS 4 H 0.00 0.27 -0.05 -0.55 8.50 8.17 1uyaA4 CYS 4 HA 0.00 -0.05 0.34 -0.75 4.58 4.12 1uyaA4 CYS 4 HB2 0.00 0.05 -0.03 -0.04 2.97 2.94 1uyaA4 CYS 4 HB3 0.00 0.10 0.02 -0.04 2.97 3.05 1uyaA4 GLU 5 H 0.00 0.06 -0.34 -0.55 8.60 7.77 1uyaA4 GLU 5 HA 0.00 0.10 0.35 -0.75 4.29 3.99 1uyaA4 GLU 5 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1uyaA4 GLU 5 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1uyaA4 GLU 5 HG2 0.00 0.02 0.12 -0.04 2.34 2.43 1uyaA4 GLU 5 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 1uyaA4 LEU 6 H 0.00 0.24 -0.80 -0.55 8.37 7.27 1uyaA4 LEU 6 HA 0.00 0.15 0.68 -0.75 4.35 4.43 1uyaA4 LEU 6 HB2 0.00 0.08 0.06 -0.04 1.64 1.74 1uyaA4 LEU 6 HB3 0.00 0.01 0.14 -0.04 1.64 1.75 1uyaA4 LEU 6 HG 0.00 -0.07 -0.17 -0.04 1.64 1.36 1uyaA4 LEU 6 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1uyaA4 LEU 6 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1uyaA4 CYS 7 H 0.00 0.57 -0.33 -0.55 8.50 8.18 1uyaA4 CYS 7 HA 0.00 -0.02 0.32 -0.75 4.58 4.12 1uyaA4 CYS 7 HB2 0.00 0.03 -0.57 -0.04 2.97 2.39 1uyaA4 CYS 7 HB3 0.00 -0.03 0.22 -0.04 2.97 3.12 1uyaA4 VAL 8 H 0.00 0.09 -0.11 -0.55 8.24 7.67 1uyaA4 VAL 8 HA 0.00 0.20 0.57 -0.75 4.13 4.14 1uyaA4 VAL 8 HB 0.00 -0.10 -0.17 -0.04 2.12 1.81 1uyaA4 VAL 8 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.84 1uyaA4 VAL 8 HG23 0.00 0.06 -0.12 -0.04 0.95 0.85 1uyaA4 ASN 9 H 0.00 0.08 -0.36 -0.55 8.53 7.71 1uyaA4 ASN 9 HA 0.00 0.08 0.34 -0.75 4.76 4.43 1uyaA4 ASN 9 HB2 0.00 0.36 0.02 -0.04 2.88 3.21 1uyaA4 ASN 9 HB3 0.00 -0.13 -0.28 -0.04 2.79 2.33 1uyaA4 ASN 9 HD21 0.00 0.06 -0.03 -0.04 7.03 7.02 1uyaA4 ASN 9 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 1uyaA4 VAL 10 H 0.00 0.20 0.03 -0.55 8.24 7.92 1uyaA4 VAL 10 HA 0.00 0.12 0.47 -0.75 4.13 3.97 1uyaA4 VAL 10 HB 0.00 0.00 0.18 -0.04 2.12 2.26 1uyaA4 VAL 10 HG13 0.00 0.01 0.12 -0.04 0.97 1.06 1uyaA4 VAL 10 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 1uyaA4 ALA 11 H 0.00 0.65 -0.39 -0.55 8.40 8.12 1uyaA4 ALA 11 HA 0.00 0.17 0.67 -0.75 4.34 4.43 1uyaA4 ALA 11 HB3 0.00 0.00 -0.09 -0.04 1.41 1.28 1uyaA4 CYS 12 H 0.00 0.29 0.04 -0.55 8.50 8.29 1uyaA4 CYS 12 HA 0.00 0.14 0.53 -0.75 4.58 4.50 1uyaA4 CYS 12 HB2 0.00 0.12 -0.45 -0.04 2.97 2.60 1uyaA4 CYS 12 HB3 0.00 -0.03 -0.14 -0.04 2.97 2.76 1uyaA4 THR 13 H 0.00 0.20 0.04 -0.55 8.28 7.96 1uyaA4 THR 13 HA 0.00 0.18 0.67 -0.75 4.39 4.49 1uyaA4 THR 13 HB 0.00 0.02 0.05 -0.04 4.32 4.34 1uyaA4 THR 13 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1uyaA4 GLY 14 H 0.00 0.21 -0.68 -0.55 8.43 7.41 1uyaA4 GLY 14 HA2 0.00 0.18 0.64 -0.51 4.01 4.33 1uyaA4 GLY 14 HA3 0.00 -0.01 0.25 -0.51 4.01 3.73 1uyaA4 CYS 15 H 0.00 0.12 -0.19 -0.55 8.50 7.89 1uyaA4 CYS 15 HA 0.00 0.10 0.38 -0.75 4.58 4.31 1uyaA4 CYS 15 HB2 0.00 -0.16 -0.55 -0.04 2.97 2.22 1uyaA4 CYS 15 HB3 0.00 0.01 0.16 -0.04 2.97 3.10 1uyaA4 LEU 16 H 0.00 0.11 -0.02 -0.55 8.37 7.92 1uyaA4 LEU 16 HA 0.00 0.28 0.74 -0.75 4.35 4.61 1uyaA4 LEU 16 HB2 0.00 -0.03 -0.13 -0.04 1.64 1.44 1uyaA4 LEU 16 HB3 0.00 0.02 0.05 -0.04 1.64 1.66 1uyaA4 LEU 16 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1uyaA4 LEU 16 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 1uyaA4 LEU 16 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85