============================================================================= 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 ============================================================================= 1dmfA9 PRO 1 HA 0.00 -0.06 0.20 -0.51 4.44 4.07 1dmfA9 PRO 1 HB2 0.00 -0.02 0.11 -0.04 2.28 2.34 1dmfA9 PRO 1 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1dmfA9 PRO 1 HG2 0.00 -0.01 0.06 -0.04 2.03 2.03 1dmfA9 PRO 1 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 1dmfA9 PRO 1 HD2 0.00 -0.01 0.02 -0.04 3.68 3.65 1dmfA9 PRO 1 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1dmfA9 GLY 2 H 0.00 0.19 0.16 -0.55 8.43 8.22 1dmfA9 GLY 2 HA2 0.00 0.16 0.79 -0.51 4.01 4.45 1dmfA9 GLY 2 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 1dmfA9 PRO 3 HA 0.00 0.08 0.39 -0.51 4.44 4.40 1dmfA9 PRO 3 HB2 0.00 -0.24 0.12 -0.04 2.28 2.12 1dmfA9 PRO 3 HB3 0.00 0.12 0.10 -0.04 2.02 2.20 1dmfA9 PRO 3 HG2 0.00 -0.01 -0.03 -0.04 2.03 1.94 1dmfA9 PRO 3 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 1dmfA9 PRO 3 HD2 0.00 0.13 0.14 -0.04 3.68 3.91 1dmfA9 PRO 3 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1dmfA9 CYS 4 H 0.00 0.05 0.07 -0.55 8.50 8.08 1dmfA9 CYS 4 HA 0.00 0.40 0.89 -0.75 4.58 5.12 1dmfA9 CYS 4 HB2 0.00 0.02 -0.00 -0.04 2.97 2.94 1dmfA9 CYS 4 HB3 0.00 0.26 -0.34 -0.04 2.97 2.84 1dmfA9 CYS 5 H 0.00 0.05 0.18 -0.55 8.50 8.18 1dmfA9 CYS 5 HA 0.00 0.34 0.55 -0.75 4.58 4.72 1dmfA9 CYS 5 HB2 0.00 -0.18 0.28 -0.04 2.97 3.03 1dmfA9 CYS 5 HB3 0.00 0.05 0.13 -0.04 2.97 3.11 1dmfA9 ASN 6 H 0.00 0.48 -0.61 -0.55 8.53 7.85 1dmfA9 ASN 6 HA 0.00 0.15 0.64 -0.75 4.76 4.80 1dmfA9 ASN 6 HB2 0.00 -0.08 -0.05 -0.04 2.88 2.71 1dmfA9 ASN 6 HB3 0.00 0.09 -0.09 -0.04 2.79 2.75 1dmfA9 ASN 6 HD21 0.00 -0.11 -0.03 -0.04 7.03 6.84 1dmfA9 ASN 6 HD22 0.00 0.05 0.01 -0.04 7.74 7.75 1dmfA9 ASP 7 H 0.00 0.01 0.02 -0.55 8.40 7.88 1dmfA9 ASP 7 HA 0.00 0.15 0.46 -0.75 4.63 4.49 1dmfA9 ASP 7 HB2 0.00 -0.02 -0.10 -0.04 2.71 2.55 1dmfA9 ASP 7 HB3 0.00 0.01 0.15 -0.04 2.70 2.81 1dmfA9 LYS 8 H 0.00 -0.09 -0.01 -0.55 8.42 7.76 1dmfA9 LYS 8 HA 0.00 0.13 0.54 -0.75 4.32 4.23 1dmfA9 LYS 8 HB2 0.00 0.03 -0.04 -0.04 1.87 1.82 1dmfA9 LYS 8 HB3 0.00 0.08 -0.36 -0.04 1.79 1.47 1dmfA9 LYS 8 HG2 0.00 0.17 0.12 -0.04 1.46 1.71 1dmfA9 LYS 8 HG3 0.00 -0.13 -0.26 -0.04 1.46 1.03 1dmfA9 LYS 8 HD2 0.00 0.08 -0.01 -0.04 1.69 1.72 1dmfA9 LYS 8 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1dmfA9 LYS 8 HE2 0.00 -0.17 -0.08 -0.04 2.99 2.70 1dmfA9 LYS 8 HE3 0.00 0.11 0.11 -0.04 2.99 3.16 1dmfA9 CYS 9 H 0.00 0.26 0.02 -0.55 8.50 8.23 1dmfA9 CYS 9 HA 0.00 0.01 0.65 -0.75 4.58 4.49 1dmfA9 CYS 9 HB2 0.00 0.06 0.08 -0.04 2.97 3.07 1dmfA9 CYS 9 HB3 0.00 0.07 0.19 -0.04 2.97 3.19 1dmfA9 VAL 10 H 0.00 0.26 0.05 -0.55 8.24 8.00 1dmfA9 VAL 10 HA 0.00 0.24 0.69 -0.75 4.13 4.31 1dmfA9 VAL 10 HB 0.00 -0.32 0.23 -0.04 2.12 1.99 1dmfA9 VAL 10 HG13 0.00 0.06 -0.11 -0.04 0.97 0.89 1dmfA9 VAL 10 HG23 0.00 0.20 -0.42 -0.04 0.95 0.69 1dmfA9 CYS 11 H 0.00 0.12 -0.32 -0.55 8.50 7.75 1dmfA9 CYS 11 HA 0.00 0.19 0.51 -0.75 4.58 4.52 1dmfA9 CYS 11 HB2 0.00 -0.11 0.05 -0.04 2.97 2.86 1dmfA9 CYS 11 HB3 0.00 0.07 -0.05 -0.04 2.97 2.95 1dmfA9 GLN 12 H 0.00 0.02 -0.15 -0.55 8.47 7.80 1dmfA9 GLN 12 HA 0.00 0.09 0.32 -0.75 4.36 4.01 1dmfA9 GLN 12 HB2 0.00 0.06 -0.00 -0.04 2.15 2.17 1dmfA9 GLN 12 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 1dmfA9 GLN 12 HG2 0.00 -0.28 -0.11 -0.04 2.40 1.96 1dmfA9 GLN 12 HG3 0.00 0.06 -0.05 -0.04 2.39 2.35 1dmfA9 GLN 12 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1dmfA9 GLN 12 HE22 0.00 -0.03 0.05 -0.04 7.69 7.67 1dmfA9 GLU 13 H 0.00 -0.15 -1.16 -0.55 8.60 6.74 1dmfA9 GLU 13 HA 0.00 0.26 0.90 -0.75 4.29 4.69 1dmfA9 GLU 13 HB2 0.00 0.06 -0.08 -0.04 2.09 2.03 1dmfA9 GLU 13 HB3 0.00 -0.14 0.09 -0.04 1.99 1.90 1dmfA9 GLU 13 HG2 0.00 -0.10 0.02 -0.04 2.34 2.22 1dmfA9 GLU 13 HG3 0.00 0.13 -0.15 -0.04 2.34 2.28 1dmfA9 GLY 14 H 0.00 -0.01 0.14 -0.55 8.43 8.02 1dmfA9 GLY 14 HA2 0.00 0.12 0.57 -0.51 4.01 4.19 1dmfA9 GLY 14 HA3 0.00 0.05 0.36 -0.51 4.01 3.90 1dmfA9 GLY 15 H 0.00 0.20 0.28 -0.55 8.43 8.37 1dmfA9 GLY 15 HA2 0.00 0.18 0.65 -0.51 4.01 4.33 1dmfA9 GLY 15 HA3 0.00 -0.08 0.39 -0.51 4.01 3.81 1dmfA9 CYS 16 H 0.00 0.14 -0.30 -0.55 8.50 7.79 1dmfA9 CYS 16 HA 0.00 -0.11 0.27 -0.75 4.58 3.98 1dmfA9 CYS 16 HB2 0.00 0.12 -0.06 -0.04 2.97 3.00 1dmfA9 CYS 16 HB3 0.00 -0.01 0.12 -0.04 2.97 3.05 1dmfA9 LYS 17 H 0.00 -0.02 0.09 -0.55 8.42 7.94 1dmfA9 LYS 17 HA 0.00 0.28 0.59 -0.75 4.32 4.44 1dmfA9 LYS 17 HB2 0.00 -0.24 -0.42 -0.04 1.87 1.16 1dmfA9 LYS 17 HB3 0.00 -0.09 0.09 -0.04 1.79 1.75 1dmfA9 LYS 17 HG2 0.00 0.36 -0.17 -0.04 1.46 1.61 1dmfA9 LYS 17 HG3 0.00 0.30 -0.11 -0.04 1.46 1.62 1dmfA9 LYS 17 HD2 0.00 0.00 0.11 -0.04 1.69 1.77 1dmfA9 LYS 17 HD3 0.00 -0.08 0.14 -0.04 1.68 1.70 1dmfA9 LYS 17 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 1dmfA9 LYS 17 HE3 0.00 0.11 0.06 -0.04 2.99 3.12 1dmfA9 ALA 18 H 0.00 0.28 0.06 -0.55 8.40 8.19 1dmfA9 ALA 18 HA 0.00 0.16 0.62 -0.75 4.34 4.37 1dmfA9 ALA 18 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1dmfA9 GLY 19 H 0.00 0.08 -0.93 -0.55 8.43 7.04 1dmfA9 GLY 19 HA2 0.00 0.19 0.46 -0.51 4.01 4.15 1dmfA9 GLY 19 HA3 0.00 0.04 0.25 -0.51 4.01 3.79 1dmfA9 CYS 20 H 0.00 0.25 -0.01 -0.55 8.50 8.19 1dmfA9 CYS 20 HA 0.00 -0.16 0.64 -0.75 4.58 4.31 1dmfA9 CYS 20 HB2 0.00 0.06 0.13 -0.04 2.97 3.12 1dmfA9 CYS 20 HB3 0.00 0.08 0.11 -0.04 2.97 3.12 1dmfA9 GLN 21 H 0.00 -0.05 0.26 -0.55 8.47 8.13 1dmfA9 GLN 21 HA 0.00 0.24 0.78 -0.75 4.36 4.63 1dmfA9 GLN 21 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 1dmfA9 GLN 21 HB3 0.00 0.05 0.04 -0.04 2.02 2.06 1dmfA9 GLN 21 HG2 0.00 0.06 -0.15 -0.04 2.40 2.27 1dmfA9 GLN 21 HG3 0.00 0.02 -0.17 -0.04 2.39 2.20 1dmfA9 GLN 21 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1dmfA9 GLN 21 HE22 0.00 0.02 -0.01 -0.04 7.69 7.65 1dmfA9 CYS 22 H 0.00 -0.18 0.15 -0.55 8.50 7.93 1dmfA9 CYS 22 HA 0.00 0.11 0.40 -0.75 4.58 4.33 1dmfA9 CYS 22 HB2 0.00 0.21 0.17 -0.04 2.97 3.31 1dmfA9 CYS 22 HB3 0.00 -0.15 0.22 -0.04 2.97 3.00 1dmfA9 THR 23 H 0.00 0.19 0.14 -0.55 8.28 8.06 1dmfA9 THR 23 HA 0.00 0.14 0.77 -0.75 4.39 4.55 1dmfA9 THR 23 HB 0.00 -0.01 0.22 -0.04 4.32 4.49 1dmfA9 THR 23 HG23 0.00 0.00 0.10 -0.04 1.22 1.28 1dmfA9 SER 24 H 0.00 0.06 -0.48 -0.55 8.46 7.49 1dmfA9 SER 24 HA 0.00 0.28 0.89 -0.75 4.49 4.91 1dmfA9 SER 24 HB2 0.00 0.08 0.07 -0.04 3.95 4.05 1dmfA9 SER 24 HB3 0.00 -0.10 -0.12 -0.04 3.93 3.67 1dmfA9 CYS 25 H 0.00 -0.02 -0.01 -0.55 8.50 7.92 1dmfA9 CYS 25 HA 0.00 0.29 0.84 -0.75 4.58 4.96 1dmfA9 CYS 25 HB2 0.00 -0.07 0.05 -0.04 2.97 2.91 1dmfA9 CYS 25 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.86 1dmfA9 ARG 26 H 0.00 0.14 -0.05 -0.55 8.46 7.99 1dmfA9 ARG 26 HA 0.00 0.21 0.80 -0.75 4.34 4.59 1dmfA9 ARG 26 HB2 0.00 -0.05 0.08 -0.04 1.90 1.88 1dmfA9 ARG 26 HB3 0.00 0.07 0.13 -0.04 1.80 1.96 1dmfA9 ARG 26 HG2 0.00 0.00 -0.03 -0.04 1.67 1.61 1dmfA9 ARG 26 HG3 0.00 0.06 -0.01 -0.04 1.67 1.68 1dmfA9 ARG 26 HD2 0.00 0.10 -0.52 -0.04 3.22 2.76 1dmfA9 ARG 26 HD3 0.00 -0.03 -0.15 -0.04 3.22 2.99 1dmfA9 CYS 27 H 0.00 0.16 -0.16 -0.55 8.50 7.96 1dmfA9 CYS 27 HA 0.00 0.22 0.90 -0.75 4.58 4.95 1dmfA9 CYS 27 HB2 0.00 -0.07 -0.04 -0.04 2.97 2.82 1dmfA9 CYS 27 HB3 0.00 -0.01 0.09 -0.04 2.97 3.01 1dmfA9 SER 28 H 0.00 0.01 0.02 -0.55 8.46 7.95 1dmfA9 SER 28 HA 0.00 0.21 0.42 -0.75 4.49 4.37 1dmfA9 SER 28 HB2 0.00 -0.02 0.09 -0.04 3.95 3.97 1dmfA9 SER 28 HB3 0.00 0.04 0.06 -0.04 3.93 3.99