============================================================================= 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 ============================================================================= 1dftA1 MET 1 HA 0.00 -0.00 0.13 -0.75 4.52 3.89 1dftA1 MET 1 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 1dftA1 MET 1 HB3 0.00 0.02 0.03 -0.04 2.03 2.04 1dftA1 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.59 1dftA1 MET 1 HG3 0.00 0.00 0.00 -0.04 2.56 2.53 1dftA1 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.07 1dftA1 ASP 2 H 0.00 0.16 0.09 -0.55 8.40 8.09 1dftA1 ASP 2 HA 0.00 -0.07 0.32 -0.75 4.63 4.12 1dftA1 ASP 2 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.63 1dftA1 ASP 2 HB3 0.00 0.16 0.12 -0.04 2.70 2.93 1dftA1 PRO 3 HA 0.00 0.13 0.29 -0.51 4.44 4.35 1dftA1 PRO 3 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 1dftA1 PRO 3 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1dftA1 PRO 3 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 1dftA1 PRO 3 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1dftA1 PRO 3 HD2 0.00 0.00 0.15 -0.04 3.68 3.80 1dftA1 PRO 3 HD3 0.00 0.13 0.01 -0.04 3.65 3.75 1dftA1 ASN 4 H 0.00 0.04 -0.22 -0.55 8.53 7.81 1dftA1 ASN 4 HA 0.00 0.07 0.35 -0.75 4.76 4.42 1dftA1 ASN 4 HB2 0.00 -0.18 0.06 -0.04 2.88 2.72 1dftA1 ASN 4 HB3 0.00 0.07 0.06 -0.04 2.79 2.88 1dftA1 ASN 4 HD21 0.00 0.01 0.01 -0.04 7.03 7.00 1dftA1 ASN 4 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 1dftA1 CYS 5 H 0.00 0.18 -0.03 -0.55 8.50 8.10 1dftA1 CYS 5 HA 0.00 0.16 0.57 -0.75 4.58 4.56 1dftA1 CYS 5 HB2 0.00 0.00 0.07 -0.04 2.97 3.00 1dftA1 CYS 5 HB3 0.00 -0.12 -0.22 -0.04 2.97 2.59 1dftA1 SER 6 H 0.00 0.11 0.04 -0.55 8.46 8.06 1dftA1 SER 6 HA 0.00 0.14 0.54 -0.75 4.49 4.42 1dftA1 SER 6 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1dftA1 SER 6 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 1dftA1 CYS 7 H 0.00 0.11 -0.05 -0.55 8.50 8.01 1dftA1 CYS 7 HA 0.00 0.08 0.36 -0.75 4.58 4.27 1dftA1 CYS 7 HB2 0.00 0.02 -0.02 -0.04 2.97 2.93 1dftA1 CYS 7 HB3 0.00 0.02 -0.05 -0.04 2.97 2.89 1dftA1 SER 8 H 0.00 0.09 -0.21 -0.55 8.46 7.80 1dftA1 SER 8 HA 0.00 0.04 0.17 -0.75 4.49 3.95 1dftA1 SER 8 HB2 0.00 0.09 0.06 -0.04 3.95 4.06 1dftA1 SER 8 HB3 0.00 0.00 0.26 -0.04 3.93 4.15 1dftA1 THR 9 H 0.00 -0.02 0.07 -0.55 8.28 7.78 1dftA1 THR 9 HA 0.00 0.12 0.47 -0.75 4.39 4.23 1dftA1 THR 9 HB 0.00 -0.05 -0.03 -0.04 4.32 4.20 1dftA1 THR 9 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1dftA1 GLY 10 H 0.00 -0.04 0.08 -0.55 8.43 7.92 1dftA1 GLY 10 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 1dftA1 GLY 10 HA3 0.00 -0.06 0.33 -0.51 4.01 3.78 1dftA1 GLY 11 H 0.00 0.02 0.09 -0.55 8.43 7.99 1dftA1 GLY 11 HA2 0.00 0.15 0.57 -0.51 4.01 4.22 1dftA1 GLY 11 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 1dftA1 SER 12 H 0.00 0.07 0.10 -0.55 8.46 8.08 1dftA1 SER 12 HA 0.00 0.14 0.61 -0.75 4.49 4.48 1dftA1 SER 12 HB2 0.00 0.04 -0.07 -0.04 3.95 3.89 1dftA1 SER 12 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 1dftA1 CYS 13 H 0.00 0.09 0.07 -0.55 8.50 8.10 1dftA1 CYS 13 HA 0.00 0.18 0.57 -0.75 4.58 4.58 1dftA1 CYS 13 HB2 0.00 0.04 0.03 -0.04 2.97 3.00 1dftA1 CYS 13 HB3 0.00 0.03 -0.16 -0.04 2.97 2.81 1dftA1 THR 14 H 0.00 0.04 0.01 -0.55 8.28 7.78 1dftA1 THR 14 HA 0.00 0.03 0.27 -0.75 4.39 3.93 1dftA1 THR 14 HB 0.00 -0.08 0.16 -0.04 4.32 4.37 1dftA1 THR 14 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1dftA1 CYS 15 H 0.00 0.17 0.05 -0.55 8.50 8.17 1dftA1 CYS 15 HA 0.00 0.01 0.25 -0.75 4.58 4.09 1dftA1 CYS 15 HB2 0.00 0.03 -0.12 -0.04 2.97 2.85 1dftA1 CYS 15 HB3 0.00 -0.01 0.09 -0.04 2.97 3.01 1dftA1 THR 16 H 0.00 0.02 -0.05 -0.55 8.28 7.70 1dftA1 THR 16 HA 0.00 0.17 0.52 -0.75 4.39 4.32 1dftA1 THR 16 HB 0.00 0.03 0.08 -0.04 4.32 4.40 1dftA1 THR 16 HG23 0.00 0.00 -0.16 -0.04 1.22 1.02 1dftA1 SER 17 H 0.00 0.07 0.09 -0.55 8.46 8.07 1dftA1 SER 17 HA 0.00 0.09 0.37 -0.75 4.49 4.20 1dftA1 SER 17 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1dftA1 SER 17 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 1dftA1 SER 18 H 0.00 0.04 -0.06 -0.55 8.46 7.89 1dftA1 SER 18 HA 0.00 0.15 0.55 -0.75 4.49 4.44 1dftA1 SER 18 HB2 0.00 0.03 -0.13 -0.04 3.95 3.80 1dftA1 SER 18 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1dftA1 CYS 19 H 0.00 0.22 0.06 -0.55 8.50 8.22 1dftA1 CYS 19 HA 0.00 0.06 0.59 -0.75 4.58 4.47 1dftA1 CYS 19 HB2 0.00 0.03 -0.09 -0.04 2.97 2.87 1dftA1 CYS 19 HB3 0.00 0.08 -0.02 -0.04 2.97 2.98 1dftA1 ALA 20 H 0.00 0.11 0.02 -0.55 8.40 7.98 1dftA1 ALA 20 HA 0.00 0.19 0.58 -0.75 4.34 4.35 1dftA1 ALA 20 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1dftA1 CYS 21 H 0.00 0.08 -0.33 -0.55 8.50 7.71 1dftA1 CYS 21 HA 0.00 0.16 0.55 -0.75 4.58 4.53 1dftA1 CYS 21 HB2 0.00 0.02 -0.06 -0.04 2.97 2.89 1dftA1 CYS 21 HB3 0.00 -0.02 0.09 -0.04 2.97 3.00 1dftA1 LYS 22 H 0.00 -0.07 -0.00 -0.55 8.42 7.79 1dftA1 LYS 22 HA 0.00 0.14 0.57 -0.75 4.32 4.27 1dftA1 LYS 22 HB2 0.00 0.12 0.01 -0.04 1.87 1.96 1dftA1 LYS 22 HB3 0.00 -0.12 0.18 -0.04 1.79 1.81 1dftA1 LYS 22 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.40 1dftA1 LYS 22 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1dftA1 LYS 22 HD2 0.00 0.08 -0.02 -0.04 1.69 1.71 1dftA1 LYS 22 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 1dftA1 LYS 22 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1dftA1 LYS 22 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 1dftA1 ASN 23 H 0.00 -0.04 0.06 -0.55 8.53 8.00 1dftA1 ASN 23 HA 0.00 0.19 0.59 -0.75 4.76 4.78 1dftA1 ASN 23 HB2 0.00 0.00 -0.09 -0.04 2.88 2.75 1dftA1 ASN 23 HB3 0.00 -0.09 0.05 -0.04 2.79 2.71 1dftA1 ASN 23 HD21 0.00 0.02 -0.18 -0.04 7.03 6.83 1dftA1 ASN 23 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 1dftA1 CYS 24 H 0.00 -0.01 0.03 -0.55 8.50 7.98 1dftA1 CYS 24 HA 0.00 -0.01 0.24 -0.75 4.58 4.06 1dftA1 CYS 24 HB2 0.00 -0.01 -0.02 -0.04 2.97 2.90 1dftA1 CYS 24 HB3 0.00 -0.01 -0.05 -0.04 2.97 2.87 1dftA1 LYS 25 H 0.00 0.11 -0.04 -0.55 8.42 7.94 1dftA1 LYS 25 HA 0.00 0.21 0.55 -0.75 4.32 4.33 1dftA1 LYS 25 HB2 0.00 -0.06 0.01 -0.04 1.87 1.78 1dftA1 LYS 25 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1dftA1 LYS 25 HG2 0.00 0.07 0.05 -0.04 1.46 1.54 1dftA1 LYS 25 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1dftA1 LYS 25 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1dftA1 LYS 25 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1dftA1 LYS 25 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1dftA1 LYS 25 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1dftA1 CYS 26 H 0.00 0.04 -0.23 -0.55 8.50 7.76 1dftA1 CYS 26 HA 0.00 0.17 0.55 -0.75 4.58 4.54 1dftA1 CYS 26 HB2 0.00 -0.03 0.02 -0.04 2.97 2.92 1dftA1 CYS 26 HB3 0.00 0.01 0.06 -0.04 2.97 3.01 1dftA1 THR 27 H 0.00 0.05 0.06 -0.55 8.28 7.84 1dftA1 THR 27 HA 0.00 0.18 0.63 -0.75 4.39 4.45 1dftA1 THR 27 HB 0.00 0.04 0.09 -0.04 4.32 4.41 1dftA1 THR 27 HG23 0.00 0.00 -0.02 -0.04 1.22 1.17 1dftA1 SER 28 H 0.00 0.15 0.12 -0.55 8.46 8.18 1dftA1 SER 28 HA 0.00 0.12 0.39 -0.75 4.49 4.24 1dftA1 SER 28 HB2 0.00 -0.02 0.07 -0.04 3.95 3.95 1dftA1 SER 28 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 1dftA1 CYS 29 H 0.00 -0.10 -0.36 -0.55 8.50 7.48 1dftA1 CYS 29 HA 0.00 0.10 0.39 -0.75 4.58 4.31 1dftA1 CYS 29 HB2 0.00 -0.27 0.02 -0.04 2.97 2.68 1dftA1 CYS 29 HB3 0.00 0.30 0.08 -0.04 2.97 3.31 1dftA1 LYS 30 H 0.00 -0.03 -0.18 -0.55 8.42 7.66 1dftA1 LYS 30 HA 0.00 0.13 0.15 -0.75 4.32 3.85 1dftA1 LYS 30 HB2 0.00 0.12 -0.13 -0.04 1.87 1.82 1dftA1 LYS 30 HB3 0.00 -0.04 -0.03 -0.04 1.79 1.68 1dftA1 LYS 30 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1dftA1 LYS 30 HG3 0.00 0.03 0.03 -0.04 1.46 1.47 1dftA1 LYS 30 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1dftA1 LYS 30 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1dftA1 LYS 30 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1dftA1 LYS 30 HE3 0.00 0.03 0.00 -0.04 2.99 2.99