============================================================================= 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 ============================================================================= 1uyaA1 ASN 1 HA 0.00 -0.08 0.19 -0.75 4.76 4.12 1uyaA1 ASN 1 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 1uyaA1 ASN 1 HB3 0.00 -0.07 -0.04 -0.04 2.79 2.64 1uyaA1 ASN 1 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1uyaA1 ASN 1 HD22 0.00 0.01 0.02 -0.04 7.74 7.72 1uyaA1 ASP 2 H 0.00 0.08 -0.02 -0.55 8.40 7.90 1uyaA1 ASP 2 HA 0.00 0.19 0.67 -0.75 4.63 4.73 1uyaA1 ASP 2 HB2 0.00 -0.05 -0.06 -0.04 2.71 2.56 1uyaA1 ASP 2 HB3 0.00 -0.04 0.18 -0.04 2.70 2.80 1uyaA1 ASP 3 H 0.00 0.12 0.01 -0.55 8.40 7.98 1uyaA1 ASP 3 HA 0.00 0.04 0.56 -0.75 4.63 4.48 1uyaA1 ASP 3 HB2 0.00 0.03 0.11 -0.04 2.71 2.80 1uyaA1 ASP 3 HB3 0.00 0.05 0.09 -0.04 2.70 2.79 1uyaA1 CYS 4 H 0.00 0.01 0.21 -0.55 8.50 8.17 1uyaA1 CYS 4 HA 0.00 0.10 0.38 -0.75 4.58 4.31 1uyaA1 CYS 4 HB2 0.00 -0.23 0.06 -0.04 2.97 2.76 1uyaA1 CYS 4 HB3 0.00 0.30 0.16 -0.04 2.97 3.38 1uyaA1 GLU 5 H 0.00 -0.02 0.12 -0.55 8.60 8.16 1uyaA1 GLU 5 HA 0.00 0.26 0.75 -0.75 4.29 4.55 1uyaA1 GLU 5 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1uyaA1 GLU 5 HB3 0.00 -0.09 0.12 -0.04 1.99 1.98 1uyaA1 GLU 5 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1uyaA1 GLU 5 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1uyaA1 LEU 6 H 0.00 -0.01 0.03 -0.55 8.37 7.84 1uyaA1 LEU 6 HA 0.00 0.27 0.72 -0.75 4.35 4.58 1uyaA1 LEU 6 HB2 0.00 -0.07 -0.10 -0.04 1.64 1.43 1uyaA1 LEU 6 HB3 0.00 0.05 0.14 -0.04 1.64 1.79 1uyaA1 LEU 6 HG 0.00 0.08 0.08 -0.04 1.64 1.77 1uyaA1 LEU 6 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 1uyaA1 LEU 6 HD23 0.00 0.01 0.01 -0.04 0.89 0.86 1uyaA1 CYS 7 H 0.00 0.09 -0.18 -0.55 8.50 7.85 1uyaA1 CYS 7 HA 0.00 -0.10 0.28 -0.75 4.58 4.00 1uyaA1 CYS 7 HB2 0.00 0.00 -0.54 -0.04 2.97 2.39 1uyaA1 CYS 7 HB3 0.00 0.11 0.20 -0.04 2.97 3.24 1uyaA1 VAL 8 H 0.00 -0.11 -0.17 -0.55 8.24 7.41 1uyaA1 VAL 8 HA 0.00 0.22 0.47 -0.75 4.13 4.06 1uyaA1 VAL 8 HB 0.00 -0.12 0.04 -0.04 2.12 2.00 1uyaA1 VAL 8 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1uyaA1 VAL 8 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 1uyaA1 ASN 9 H 0.00 -0.09 -0.29 -0.55 8.53 7.60 1uyaA1 ASN 9 HA 0.00 0.27 0.60 -0.75 4.76 4.87 1uyaA1 ASN 9 HB2 0.00 0.05 -0.40 -0.04 2.88 2.49 1uyaA1 ASN 9 HB3 0.00 -0.12 0.01 -0.04 2.79 2.64 1uyaA1 ASN 9 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1uyaA1 ASN 9 HD22 0.00 0.07 0.02 -0.04 7.74 7.79 1uyaA1 VAL 10 H 0.00 0.21 0.08 -0.55 8.24 7.99 1uyaA1 VAL 10 HA 0.00 0.22 0.74 -0.75 4.13 4.34 1uyaA1 VAL 10 HB 0.00 0.01 0.11 -0.04 2.12 2.20 1uyaA1 VAL 10 HG13 0.00 0.02 0.14 -0.04 0.97 1.09 1uyaA1 VAL 10 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1uyaA1 ALA 11 H 0.00 -0.00 -0.55 -0.55 8.40 7.30 1uyaA1 ALA 11 HA 0.00 0.28 0.82 -0.75 4.34 4.69 1uyaA1 ALA 11 HB3 0.00 -0.00 0.05 -0.04 1.41 1.41 1uyaA1 CYS 12 H 0.00 0.22 -0.21 -0.55 8.50 7.97 1uyaA1 CYS 12 HA 0.00 0.18 0.92 -0.75 4.58 4.93 1uyaA1 CYS 12 HB2 0.00 -0.12 -0.06 -0.04 2.97 2.75 1uyaA1 CYS 12 HB3 0.00 0.12 0.02 -0.04 2.97 3.07 1uyaA1 THR 13 H 0.00 0.16 0.07 -0.55 8.28 7.96 1uyaA1 THR 13 HA 0.00 0.20 0.67 -0.75 4.39 4.51 1uyaA1 THR 13 HB 0.00 0.06 0.18 -0.04 4.32 4.52 1uyaA1 THR 13 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 1uyaA1 GLY 14 H 0.00 0.10 -0.60 -0.55 8.43 7.39 1uyaA1 GLY 14 HA2 0.00 0.20 0.58 -0.51 4.01 4.28 1uyaA1 GLY 14 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1uyaA1 CYS 15 H 0.00 0.15 -0.10 -0.55 8.50 8.00 1uyaA1 CYS 15 HA 0.00 0.26 0.84 -0.75 4.58 4.93 1uyaA1 CYS 15 HB2 0.00 -0.09 0.07 -0.04 2.97 2.91 1uyaA1 CYS 15 HB3 0.00 0.04 0.23 -0.04 2.97 3.20 1uyaA1 LEU 16 H 0.00 0.22 -0.32 -0.55 8.37 7.72 1uyaA1 LEU 16 HA 0.00 0.26 0.68 -0.75 4.35 4.54 1uyaA1 LEU 16 HB2 0.00 0.00 -0.04 -0.04 1.64 1.56 1uyaA1 LEU 16 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1uyaA1 LEU 16 HG 0.00 -0.04 -0.91 -0.04 1.64 0.65 1uyaA1 LEU 16 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1uyaA1 LEU 16 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84