============================================================================= 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 ============================================================================= 1y03A8 GLY 1 HA2 0.00 -0.06 0.25 -0.51 4.01 3.69 1y03A8 GLY 1 HA3 0.00 -0.01 0.17 -0.51 4.01 3.66 1y03A8 SER 2 H 0.00 0.18 0.11 -0.55 8.46 8.20 1y03A8 SER 2 HA 0.00 0.14 0.52 -0.75 4.49 4.40 1y03A8 SER 2 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1y03A8 SER 2 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 1y03A8 MET 3 H 0.00 0.03 -0.37 -0.55 8.47 7.58 1y03A8 MET 3 HA 0.00 0.21 0.69 -0.75 4.52 4.67 1y03A8 MET 3 HB2 0.00 -0.05 0.03 -0.04 2.15 2.09 1y03A8 MET 3 HB3 0.00 0.01 -0.00 -0.04 2.03 1.99 1y03A8 MET 3 HG2 0.00 0.03 0.10 -0.04 2.63 2.72 1y03A8 MET 3 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 1y03A8 MET 3 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1y03A8 ASN 4 H 0.00 0.24 -0.61 -0.55 8.53 7.61 1y03A8 ASN 4 HA 0.00 0.06 0.40 -0.75 4.76 4.46 1y03A8 ASN 4 HB2 0.00 0.55 0.19 -0.04 2.88 3.59 1y03A8 ASN 4 HB3 0.00 -0.26 -0.01 -0.04 2.79 2.48 1y03A8 ASN 4 HD21 0.00 0.16 0.08 -0.04 7.03 7.22 1y03A8 ASN 4 HD22 0.00 -0.01 0.05 -0.04 7.74 7.73 1y03A8 ALA 5 H 0.00 0.16 0.18 -0.55 8.40 8.20 1y03A8 ALA 5 HA 0.00 0.11 0.47 -0.75 4.34 4.16 1y03A8 ALA 5 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1y03A8 PRO 6 HA 0.00 0.09 0.42 -0.51 4.44 4.44 1y03A8 PRO 6 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 1y03A8 PRO 6 HB3 0.00 0.07 0.07 -0.04 2.02 2.11 1y03A8 PRO 6 HG2 0.00 0.09 0.06 -0.04 2.03 2.14 1y03A8 PRO 6 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1y03A8 PRO 6 HD2 0.00 0.03 0.06 -0.04 3.68 3.73 1y03A8 PRO 6 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 1y03A8 ALA 7 H 0.00 0.15 -0.48 -0.55 8.40 7.52 1y03A8 ALA 7 HA 0.00 0.07 0.41 -0.75 4.34 4.07 1y03A8 ALA 7 HB3 0.00 0.08 0.05 -0.04 1.41 1.50 1y03A8 ARG 8 H 0.00 0.36 -0.34 -0.55 8.46 7.93 1y03A8 ARG 8 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1y03A8 ARG 8 HB2 0.00 0.24 0.20 -0.04 1.90 2.30 1y03A8 ARG 8 HB3 0.00 -0.11 0.11 -0.04 1.80 1.76 1y03A8 ARG 8 HG2 0.00 -0.04 0.00 -0.04 1.67 1.60 1y03A8 ARG 8 HG3 0.00 0.28 -0.06 -0.04 1.67 1.84 1y03A8 ARG 8 HD2 0.00 -0.03 0.01 -0.04 3.22 3.15 1y03A8 ARG 8 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 1y03A8 ALA 9 H 0.00 0.38 -0.61 -0.55 8.40 7.62 1y03A8 ALA 9 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1y03A8 ALA 9 HB3 0.00 0.10 0.12 -0.04 1.41 1.59 1y03A8 ALA 10 H 0.00 0.42 -0.39 -0.55 8.40 7.88 1y03A8 ALA 10 HA 0.00 0.13 0.69 -0.75 4.34 4.40 1y03A8 ALA 10 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 1y03A8 ALA 11 H 0.00 0.24 -0.41 -0.55 8.40 7.68 1y03A8 ALA 11 HA 0.00 0.21 0.95 -0.75 4.34 4.74 1y03A8 ALA 11 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1y03A8 LYS 12 H 0.00 0.76 0.26 -0.55 8.42 8.89 1y03A8 LYS 12 HA 0.00 0.04 0.41 -0.75 4.32 4.02 1y03A8 LYS 12 HB2 0.00 0.15 0.16 -0.04 1.87 2.14 1y03A8 LYS 12 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1y03A8 LYS 12 HG2 0.00 -0.08 0.09 -0.04 1.46 1.43 1y03A8 LYS 12 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1y03A8 LYS 12 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1y03A8 LYS 12 HD3 0.00 0.02 -0.05 -0.04 1.68 1.60 1y03A8 LYS 12 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1y03A8 LYS 12 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1y03A8 THR 13 H 0.00 0.22 -0.47 -0.55 8.28 7.48 1y03A8 THR 13 HA 0.00 0.05 0.33 -0.75 4.39 4.01 1y03A8 THR 13 HB 0.00 0.00 -0.08 -0.04 4.32 4.21 1y03A8 THR 13 HG23 0.00 0.01 0.06 -0.04 1.22 1.24 1y03A8 ALA 14 H 0.00 0.33 -0.50 -0.55 8.40 7.69 1y03A8 ALA 14 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1y03A8 ALA 14 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 1y03A8 ALA 15 H 0.00 0.32 -0.03 -0.55 8.40 8.14 1y03A8 ALA 15 HA 0.00 0.05 0.46 -0.75 4.34 4.10 1y03A8 ALA 15 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1y03A8 ASP 16 H 0.00 0.44 -0.33 -0.55 8.40 7.97 1y03A8 ASP 16 HA 0.00 0.03 0.43 -0.75 4.63 4.34 1y03A8 ASP 16 HB2 0.00 0.23 0.08 -0.04 2.71 2.98 1y03A8 ASP 16 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 1y03A8 ALA 17 H 0.00 0.66 -0.10 -0.55 8.40 8.41 1y03A8 ALA 17 HA 0.00 0.03 0.50 -0.75 4.34 4.11 1y03A8 ALA 17 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1y03A8 LEU 18 H 0.00 0.48 -0.24 -0.55 8.37 8.06 1y03A8 LEU 18 HA 0.00 0.02 0.46 -0.75 4.35 4.07 1y03A8 LEU 18 HB2 0.00 0.06 0.20 -0.04 1.64 1.85 1y03A8 LEU 18 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1y03A8 LEU 18 HG 0.00 0.32 0.08 -0.04 1.64 1.99 1y03A8 LEU 18 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.81 1y03A8 LEU 18 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1y03A8 ALA 19 H 0.00 0.65 -0.15 -0.55 8.40 8.35 1y03A8 ALA 19 HA 0.00 0.00 0.44 -0.75 4.34 4.03 1y03A8 ALA 19 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1y03A8 ALA 20 H 0.00 0.39 -0.32 -0.55 8.40 7.93 1y03A8 ALA 20 HA 0.00 0.05 0.55 -0.75 4.34 4.18 1y03A8 ALA 20 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1y03A8 ALA 21 H 0.00 0.73 0.04 -0.55 8.40 8.62 1y03A8 ALA 21 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 1y03A8 ALA 21 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1y03A8 LYS 22 H 0.00 0.76 -0.15 -0.55 8.42 8.48 1y03A8 LYS 22 HA 0.00 0.03 0.46 -0.75 4.32 4.06 1y03A8 LYS 22 HB2 0.00 0.25 0.16 -0.04 1.87 2.24 1y03A8 LYS 22 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 1y03A8 LYS 22 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1y03A8 LYS 22 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1y03A8 LYS 22 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1y03A8 LYS 22 HD3 0.00 0.18 0.05 -0.04 1.68 1.87 1y03A8 LYS 22 HE2 0.00 -0.06 -0.11 -0.04 2.99 2.78 1y03A8 LYS 22 HE3 0.00 0.01 -0.05 -0.04 2.99 2.90 1y03A8 LYS 23 H 0.00 0.39 -0.28 -0.55 8.42 7.98 1y03A8 LYS 23 HA 0.00 0.03 0.43 -0.75 4.32 4.02 1y03A8 LYS 23 HB2 0.00 0.28 0.24 -0.04 1.87 2.35 1y03A8 LYS 23 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 1y03A8 LYS 23 HG2 0.00 -0.05 0.03 -0.04 1.46 1.39 1y03A8 LYS 23 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1y03A8 LYS 23 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1y03A8 LYS 23 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1y03A8 LYS 23 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1y03A8 LYS 23 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1y03A8 THR 24 H 0.00 0.67 -0.07 -0.55 8.28 8.33 1y03A8 THR 24 HA 0.00 0.03 0.55 -0.75 4.39 4.21 1y03A8 THR 24 HB 0.00 0.08 0.12 -0.04 4.32 4.48 1y03A8 THR 24 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 1y03A8 ALA 25 H 0.00 0.57 -0.12 -0.55 8.40 8.30 1y03A8 ALA 25 HA 0.00 0.02 0.46 -0.75 4.34 4.06 1y03A8 ALA 25 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 1y03A8 ALA 26 H 0.00 0.53 -0.29 -0.55 8.40 8.10 1y03A8 ALA 26 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1y03A8 ALA 26 HB3 0.00 0.07 0.12 -0.04 1.41 1.56 1y03A8 ASP 27 H 0.00 0.62 -0.12 -0.55 8.40 8.36 1y03A8 ASP 27 HA 0.00 0.00 0.48 -0.75 4.63 4.36 1y03A8 ASP 27 HB2 0.00 0.17 0.24 -0.04 2.71 3.08 1y03A8 ASP 27 HB3 0.00 0.07 0.16 -0.04 2.70 2.89 1y03A8 ALA 28 H 0.00 0.70 -0.09 -0.55 8.40 8.46 1y03A8 ALA 28 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1y03A8 ALA 28 HB3 0.00 0.04 0.04 -0.04 1.41 1.46 1y03A8 ALA 29 H 0.00 0.40 -0.42 -0.55 8.40 7.84 1y03A8 ALA 29 HA 0.00 0.02 0.46 -0.75 4.34 4.07 1y03A8 ALA 29 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1y03A8 ALA 30 H 0.00 0.52 -0.20 -0.55 8.40 8.17 1y03A8 ALA 30 HA 0.00 0.03 0.48 -0.75 4.34 4.10 1y03A8 ALA 30 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1y03A8 ALA 31 H 0.00 0.44 -0.27 -0.55 8.40 8.03 1y03A8 ALA 31 HA 0.00 0.05 0.58 -0.75 4.34 4.22 1y03A8 ALA 31 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 1y03A8 ALA 32 H 0.00 0.33 -1.04 -0.55 8.40 7.14 1y03A8 ALA 32 HA 0.00 0.09 0.62 -0.75 4.34 4.29 1y03A8 ALA 32 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 1y03A8 ALA 33 H 0.00 0.11 -0.62 -0.55 8.40 7.34 1y03A8 ALA 33 HA 0.00 0.19 0.87 -0.75 4.34 4.65 1y03A8 ALA 33 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1y03A8 ALA 34 H 0.00 0.14 -0.13 -0.55 8.40 7.86 1y03A8 ALA 34 HA 0.00 0.17 0.84 -0.75 4.34 4.60 1y03A8 ALA 34 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1y03A8 ALA 35 H 0.00 0.18 -0.29 -0.55 8.40 7.74 1y03A8 ALA 35 HA 0.00 0.24 0.74 -0.75 4.34 4.57 1y03A8 ALA 35 HB3 0.00 0.07 -0.02 -0.04 1.41 1.42