============================================================================= 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 ============================================================================= 1y03A1 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 1y03A1 GLY 1 HA3 0.00 -0.01 0.19 -0.51 4.01 3.68 1y03A1 SER 2 H 0.00 0.20 -0.01 -0.55 8.46 8.10 1y03A1 SER 2 HA 0.00 0.11 0.98 -0.75 4.49 4.83 1y03A1 SER 2 HB2 0.00 -0.00 0.18 -0.04 3.95 4.08 1y03A1 SER 2 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1y03A1 MET 3 H 0.00 0.22 -0.01 -0.55 8.47 8.13 1y03A1 MET 3 HA 0.00 0.26 0.84 -0.75 4.52 4.86 1y03A1 MET 3 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.03 1y03A1 MET 3 HB3 0.00 0.01 0.10 -0.04 2.03 2.10 1y03A1 MET 3 HG2 0.00 0.10 0.02 -0.04 2.63 2.70 1y03A1 MET 3 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.49 1y03A1 MET 3 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1y03A1 ASN 4 H 0.00 0.01 -0.03 -0.55 8.53 7.96 1y03A1 ASN 4 HA 0.00 0.21 0.49 -0.75 4.76 4.70 1y03A1 ASN 4 HB2 0.00 -0.07 0.04 -0.04 2.88 2.80 1y03A1 ASN 4 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 1y03A1 ASN 4 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 1y03A1 ASN 4 HD22 0.00 0.10 0.03 -0.04 7.74 7.82 1y03A1 ALA 5 H 0.00 0.17 0.16 -0.55 8.40 8.19 1y03A1 ALA 5 HA 0.00 0.13 0.40 -0.75 4.34 4.12 1y03A1 ALA 5 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1y03A1 PRO 6 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1y03A1 PRO 6 HB2 0.00 0.09 -0.04 -0.04 2.28 2.28 1y03A1 PRO 6 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1y03A1 PRO 6 HG2 0.00 0.03 -0.01 -0.04 2.03 2.00 1y03A1 PRO 6 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1y03A1 PRO 6 HD2 0.00 -0.08 0.05 -0.04 3.68 3.61 1y03A1 PRO 6 HD3 0.00 0.18 0.15 -0.04 3.65 3.94 1y03A1 ALA 7 H 0.00 0.10 -0.63 -0.55 8.40 7.32 1y03A1 ALA 7 HA 0.00 0.12 0.46 -0.75 4.34 4.17 1y03A1 ALA 7 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 1y03A1 ARG 8 H 0.00 0.32 -0.36 -0.55 8.46 7.86 1y03A1 ARG 8 HA 0.00 0.10 0.48 -0.75 4.34 4.16 1y03A1 ARG 8 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 1y03A1 ARG 8 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 1y03A1 ARG 8 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 1y03A1 ARG 8 HG3 0.00 0.03 -0.09 -0.04 1.67 1.57 1y03A1 ARG 8 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 1y03A1 ARG 8 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.12 1y03A1 ALA 9 H 0.00 0.24 -0.41 -0.55 8.40 7.68 1y03A1 ALA 9 HA 0.00 0.06 0.36 -0.75 4.34 4.00 1y03A1 ALA 9 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 1y03A1 ALA 10 H 0.00 0.28 -0.59 -0.55 8.40 7.55 1y03A1 ALA 10 HA 0.00 0.09 0.51 -0.75 4.34 4.19 1y03A1 ALA 10 HB3 0.00 0.07 0.07 -0.04 1.41 1.51 1y03A1 ALA 11 H 0.00 0.40 -0.40 -0.55 8.40 7.86 1y03A1 ALA 11 HA 0.00 0.11 0.59 -0.75 4.34 4.29 1y03A1 ALA 11 HB3 0.00 0.05 0.12 -0.04 1.41 1.53 1y03A1 LYS 12 H 0.00 0.31 -0.72 -0.55 8.42 7.46 1y03A1 LYS 12 HA 0.00 0.07 0.33 -0.75 4.32 3.97 1y03A1 LYS 12 HB2 0.00 0.22 0.16 -0.04 1.87 2.20 1y03A1 LYS 12 HB3 0.00 -0.09 0.14 -0.04 1.79 1.81 1y03A1 LYS 12 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.29 1y03A1 LYS 12 HG3 0.00 0.03 0.02 -0.04 1.46 1.46 1y03A1 LYS 12 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 1y03A1 LYS 12 HD3 0.00 -0.05 -0.18 -0.04 1.68 1.41 1y03A1 LYS 12 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1y03A1 LYS 12 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1y03A1 THR 13 H 0.00 0.24 -0.04 -0.55 8.28 7.94 1y03A1 THR 13 HA 0.00 0.05 0.34 -0.75 4.39 4.03 1y03A1 THR 13 HB 0.00 0.06 -0.05 -0.04 4.32 4.28 1y03A1 THR 13 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1y03A1 ALA 14 H 0.00 0.15 -0.60 -0.55 8.40 7.41 1y03A1 ALA 14 HA 0.00 0.06 0.44 -0.75 4.34 4.09 1y03A1 ALA 14 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1y03A1 ALA 15 H 0.00 0.57 0.09 -0.55 8.40 8.51 1y03A1 ALA 15 HA 0.00 0.03 0.51 -0.75 4.34 4.13 1y03A1 ALA 15 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1y03A1 ASP 16 H 0.00 0.46 -0.37 -0.55 8.40 7.94 1y03A1 ASP 16 HA 0.00 0.04 0.45 -0.75 4.63 4.37 1y03A1 ASP 16 HB2 0.00 0.15 -0.08 -0.04 2.71 2.73 1y03A1 ASP 16 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1y03A1 ALA 17 H 0.00 0.64 -0.04 -0.55 8.40 8.45 1y03A1 ALA 17 HA 0.00 0.02 0.47 -0.75 4.34 4.07 1y03A1 ALA 17 HB3 0.00 0.07 0.14 -0.04 1.41 1.58 1y03A1 LEU 18 H 0.00 0.39 -0.26 -0.55 8.37 7.96 1y03A1 LEU 18 HA 0.00 0.03 0.44 -0.75 4.35 4.07 1y03A1 LEU 18 HB2 0.00 0.10 0.15 -0.04 1.64 1.86 1y03A1 LEU 18 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1y03A1 LEU 18 HG 0.00 0.23 0.11 -0.04 1.64 1.94 1y03A1 LEU 18 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 1y03A1 LEU 18 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1y03A1 ALA 19 H 0.00 0.52 -0.20 -0.55 8.40 8.17 1y03A1 ALA 19 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1y03A1 ALA 19 HB3 0.00 0.06 0.14 -0.04 1.41 1.58 1y03A1 ALA 20 H 0.00 0.51 -0.21 -0.55 8.40 8.16 1y03A1 ALA 20 HA 0.00 0.03 0.49 -0.75 4.34 4.10 1y03A1 ALA 20 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1y03A1 ALA 21 H 0.00 0.60 -0.06 -0.55 8.40 8.38 1y03A1 ALA 21 HA 0.00 0.00 0.39 -0.75 4.34 3.98 1y03A1 ALA 21 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1y03A1 LYS 22 H 0.00 0.77 -0.12 -0.55 8.42 8.52 1y03A1 LYS 22 HA 0.00 0.01 0.41 -0.75 4.32 3.98 1y03A1 LYS 22 HB2 0.00 0.22 0.17 -0.04 1.87 2.22 1y03A1 LYS 22 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 1y03A1 LYS 22 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.40 1y03A1 LYS 22 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 1y03A1 LYS 22 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.51 1y03A1 LYS 22 HD3 0.00 0.08 0.05 -0.04 1.68 1.77 1y03A1 LYS 22 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1y03A1 LYS 22 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1y03A1 LYS 23 H 0.00 0.46 -0.23 -0.55 8.42 8.10 1y03A1 LYS 23 HA 0.00 0.01 0.44 -0.75 4.32 4.02 1y03A1 LYS 23 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 1y03A1 LYS 23 HB3 0.00 0.10 0.28 -0.04 1.79 2.12 1y03A1 LYS 23 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 1y03A1 LYS 23 HG3 0.00 -0.01 -0.28 -0.04 1.46 1.13 1y03A1 LYS 23 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 1y03A1 LYS 23 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1y03A1 LYS 23 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1y03A1 LYS 23 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1y03A1 THR 24 H 0.00 0.70 -0.01 -0.55 8.28 8.42 1y03A1 THR 24 HA 0.00 -0.00 0.35 -0.75 4.39 3.98 1y03A1 THR 24 HB 0.00 0.15 0.18 -0.04 4.32 4.61 1y03A1 THR 24 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1y03A1 ALA 25 H 0.00 0.55 -0.23 -0.55 8.40 8.18 1y03A1 ALA 25 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1y03A1 ALA 25 HB3 0.00 0.06 0.12 -0.04 1.41 1.54 1y03A1 ALA 26 H 0.00 0.56 -0.07 -0.55 8.40 8.34 1y03A1 ALA 26 HA 0.00 0.02 0.48 -0.75 4.34 4.08 1y03A1 ALA 26 HB3 0.00 0.06 0.11 -0.04 1.41 1.53 1y03A1 ASP 27 H 0.00 0.62 -0.18 -0.55 8.40 8.29 1y03A1 ASP 27 HA 0.00 -0.01 0.44 -0.75 4.63 4.31 1y03A1 ASP 27 HB2 0.00 0.24 0.14 -0.04 2.71 3.04 1y03A1 ASP 27 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1y03A1 ALA 28 H 0.00 0.75 -0.06 -0.55 8.40 8.55 1y03A1 ALA 28 HA 0.00 0.02 0.43 -0.75 4.34 4.03 1y03A1 ALA 28 HB3 0.00 0.05 0.08 -0.04 1.41 1.49 1y03A1 ALA 29 H 0.00 0.41 -0.28 -0.55 8.40 7.99 1y03A1 ALA 29 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1y03A1 ALA 29 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1y03A1 ALA 30 H 0.00 0.65 -0.18 -0.55 8.40 8.32 1y03A1 ALA 30 HA 0.00 0.02 0.46 -0.75 4.34 4.06 1y03A1 ALA 30 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1y03A1 ALA 31 H 0.00 0.41 -0.35 -0.55 8.40 7.92 1y03A1 ALA 31 HA 0.00 0.03 0.57 -0.75 4.34 4.19 1y03A1 ALA 31 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1y03A1 ALA 32 H 0.00 0.34 -1.03 -0.55 8.40 7.17 1y03A1 ALA 32 HA 0.00 0.14 0.76 -0.75 4.34 4.48 1y03A1 ALA 32 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 1y03A1 ALA 33 H 0.00 0.14 -0.49 -0.55 8.40 7.50 1y03A1 ALA 33 HA 0.00 0.15 0.67 -0.75 4.34 4.40 1y03A1 ALA 33 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 1y03A1 ALA 34 H 0.00 0.13 -0.16 -0.55 8.40 7.83 1y03A1 ALA 34 HA 0.00 0.18 0.84 -0.75 4.34 4.61 1y03A1 ALA 34 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 1y03A1 ALA 35 H 0.00 0.28 -0.58 -0.55 8.40 7.56 1y03A1 ALA 35 HA 0.00 0.20 0.58 -0.75 4.34 4.36 1y03A1 ALA 35 HB3 0.00 0.06 -0.10 -0.04 1.41 1.33