============================================================================= 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 ============================================================================= 1dmfA8 PRO 1 HA 0.00 -0.06 0.16 -0.51 4.44 4.03 1dmfA8 PRO 1 HB2 0.00 -0.02 -0.12 -0.04 2.28 2.09 1dmfA8 PRO 1 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 1dmfA8 PRO 1 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1dmfA8 PRO 1 HG3 0.00 -0.00 0.01 -0.04 2.03 2.00 1dmfA8 PRO 1 HD2 0.00 -0.00 0.05 -0.04 3.68 3.69 1dmfA8 PRO 1 HD3 0.00 -0.00 0.03 -0.04 3.65 3.64 1dmfA8 GLY 2 H 0.00 0.09 -0.07 -0.55 8.43 7.90 1dmfA8 GLY 2 HA2 0.00 0.15 0.67 -0.51 4.01 4.32 1dmfA8 GLY 2 HA3 0.00 0.01 0.35 -0.51 4.01 3.85 1dmfA8 PRO 3 HA 0.00 0.12 0.43 -0.51 4.44 4.48 1dmfA8 PRO 3 HB2 0.00 -0.28 0.17 -0.04 2.28 2.13 1dmfA8 PRO 3 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 1dmfA8 PRO 3 HG2 0.00 -0.04 -0.18 -0.04 2.03 1.77 1dmfA8 PRO 3 HG3 0.00 0.08 -0.05 -0.04 2.03 2.03 1dmfA8 PRO 3 HD2 0.00 0.16 -0.03 -0.04 3.68 3.78 1dmfA8 PRO 3 HD3 0.00 0.10 -0.23 -0.04 3.65 3.48 1dmfA8 CYS 4 H 0.00 0.14 0.10 -0.55 8.50 8.20 1dmfA8 CYS 4 HA 0.00 0.36 0.78 -0.75 4.58 4.97 1dmfA8 CYS 4 HB2 0.00 0.04 -0.01 -0.04 2.97 2.96 1dmfA8 CYS 4 HB3 0.00 0.17 -0.13 -0.04 2.97 2.97 1dmfA8 CYS 5 H 0.00 0.01 0.12 -0.55 8.50 8.09 1dmfA8 CYS 5 HA 0.00 0.21 0.45 -0.75 4.58 4.48 1dmfA8 CYS 5 HB2 0.00 -0.16 0.24 -0.04 2.97 3.01 1dmfA8 CYS 5 HB3 0.00 0.06 0.09 -0.04 2.97 3.08 1dmfA8 ASN 6 H 0.00 0.56 -0.51 -0.55 8.53 8.03 1dmfA8 ASN 6 HA 0.00 0.14 0.58 -0.75 4.76 4.73 1dmfA8 ASN 6 HB2 0.00 -0.04 -0.15 -0.04 2.88 2.65 1dmfA8 ASN 6 HB3 0.00 0.07 -0.08 -0.04 2.79 2.74 1dmfA8 ASN 6 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 1dmfA8 ASN 6 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1dmfA8 ASP 7 H 0.00 -0.00 -0.02 -0.55 8.40 7.83 1dmfA8 ASP 7 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1dmfA8 ASP 7 HB2 0.00 0.01 -0.05 -0.04 2.71 2.63 1dmfA8 ASP 7 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 1dmfA8 LYS 8 H 0.00 -0.07 -0.09 -0.55 8.42 7.70 1dmfA8 LYS 8 HA 0.00 0.16 0.53 -0.75 4.32 4.26 1dmfA8 LYS 8 HB2 0.00 0.02 -0.04 -0.04 1.87 1.81 1dmfA8 LYS 8 HB3 0.00 0.13 -0.27 -0.04 1.79 1.60 1dmfA8 LYS 8 HG2 0.00 -0.01 0.25 -0.04 1.46 1.66 1dmfA8 LYS 8 HG3 0.00 -0.09 -0.02 -0.04 1.46 1.31 1dmfA8 LYS 8 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 1dmfA8 LYS 8 HD3 0.00 -0.11 0.01 -0.04 1.68 1.54 1dmfA8 LYS 8 HE2 0.00 0.05 0.10 -0.04 2.99 3.10 1dmfA8 LYS 8 HE3 0.00 -0.12 0.14 -0.04 2.99 2.97 1dmfA8 CYS 9 H 0.00 0.25 -0.02 -0.55 8.50 8.18 1dmfA8 CYS 9 HA 0.00 -0.04 0.47 -0.75 4.58 4.25 1dmfA8 CYS 9 HB2 0.00 0.07 0.10 -0.04 2.97 3.10 1dmfA8 CYS 9 HB3 0.00 0.07 0.19 -0.04 2.97 3.19 1dmfA8 VAL 10 H 0.00 0.23 0.21 -0.55 8.24 8.13 1dmfA8 VAL 10 HA 0.00 0.22 0.65 -0.75 4.13 4.25 1dmfA8 VAL 10 HB 0.00 -0.33 0.24 -0.04 2.12 1.99 1dmfA8 VAL 10 HG13 0.00 0.05 -0.12 -0.04 0.97 0.87 1dmfA8 VAL 10 HG23 0.00 0.21 -0.37 -0.04 0.95 0.75 1dmfA8 CYS 11 H 0.00 0.12 -0.40 -0.55 8.50 7.67 1dmfA8 CYS 11 HA 0.00 0.20 0.56 -0.75 4.58 4.58 1dmfA8 CYS 11 HB2 0.00 -0.12 0.02 -0.04 2.97 2.83 1dmfA8 CYS 11 HB3 0.00 0.07 -0.07 -0.04 2.97 2.94 1dmfA8 GLN 12 H 0.00 0.03 -0.13 -0.55 8.47 7.82 1dmfA8 GLN 12 HA 0.00 0.08 0.31 -0.75 4.36 4.00 1dmfA8 GLN 12 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 1dmfA8 GLN 12 HB3 0.00 0.06 -0.06 -0.04 2.02 1.98 1dmfA8 GLN 12 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 1dmfA8 GLN 12 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 1dmfA8 GLN 12 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1dmfA8 GLN 12 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1dmfA8 GLU 13 H 0.00 -0.18 -1.19 -0.55 8.60 6.69 1dmfA8 GLU 13 HA 0.00 0.26 0.88 -0.75 4.29 4.68 1dmfA8 GLU 13 HB2 0.00 -0.12 0.07 -0.04 2.09 2.00 1dmfA8 GLU 13 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 1dmfA8 GLU 13 HG2 0.00 0.15 -0.35 -0.04 2.34 2.10 1dmfA8 GLU 13 HG3 0.00 -0.03 -0.12 -0.04 2.34 2.15 1dmfA8 GLY 14 H 0.00 0.01 0.12 -0.55 8.43 8.01 1dmfA8 GLY 14 HA2 0.00 0.12 0.56 -0.51 4.01 4.19 1dmfA8 GLY 14 HA3 0.00 0.05 0.36 -0.51 4.01 3.90 1dmfA8 GLY 15 H 0.00 0.21 0.28 -0.55 8.43 8.37 1dmfA8 GLY 15 HA2 0.00 0.18 0.69 -0.51 4.01 4.38 1dmfA8 GLY 15 HA3 0.00 -0.07 0.40 -0.51 4.01 3.83 1dmfA8 CYS 16 H 0.00 0.18 -0.20 -0.55 8.50 7.93 1dmfA8 CYS 16 HA 0.00 -0.09 0.27 -0.75 4.58 4.01 1dmfA8 CYS 16 HB2 0.00 0.12 -0.06 -0.04 2.97 2.99 1dmfA8 CYS 16 HB3 0.00 -0.02 0.12 -0.04 2.97 3.03 1dmfA8 LYS 17 H 0.00 -0.01 0.12 -0.55 8.42 7.98 1dmfA8 LYS 17 HA 0.00 0.28 0.57 -0.75 4.32 4.42 1dmfA8 LYS 17 HB2 0.00 -0.14 -0.17 -0.04 1.87 1.52 1dmfA8 LYS 17 HB3 0.00 -0.11 0.08 -0.04 1.79 1.72 1dmfA8 LYS 17 HG2 0.00 0.40 -0.21 -0.04 1.46 1.61 1dmfA8 LYS 17 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 1dmfA8 LYS 17 HD2 0.00 -0.11 0.15 -0.04 1.69 1.68 1dmfA8 LYS 17 HD3 0.00 0.09 0.08 -0.04 1.68 1.81 1dmfA8 LYS 17 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1dmfA8 LYS 17 HE3 0.00 -0.09 0.04 -0.04 2.99 2.89 1dmfA8 ALA 18 H 0.00 0.25 0.06 -0.55 8.40 8.16 1dmfA8 ALA 18 HA 0.00 0.15 0.58 -0.75 4.34 4.32 1dmfA8 ALA 18 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1dmfA8 GLY 19 H 0.00 0.15 -0.94 -0.55 8.43 7.09 1dmfA8 GLY 19 HA2 0.00 0.20 0.47 -0.51 4.01 4.17 1dmfA8 GLY 19 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1dmfA8 CYS 20 H 0.00 0.26 0.01 -0.55 8.50 8.23 1dmfA8 CYS 20 HA 0.00 -0.18 0.66 -0.75 4.58 4.31 1dmfA8 CYS 20 HB2 0.00 0.06 0.16 -0.04 2.97 3.14 1dmfA8 CYS 20 HB3 0.00 0.10 0.18 -0.04 2.97 3.21 1dmfA8 GLN 21 H 0.00 -0.01 0.27 -0.55 8.47 8.19 1dmfA8 GLN 21 HA 0.00 0.22 0.70 -0.75 4.36 4.52 1dmfA8 GLN 21 HB2 0.00 -0.08 0.10 -0.04 2.15 2.13 1dmfA8 GLN 21 HB3 0.00 0.05 -0.03 -0.04 2.02 1.99 1dmfA8 GLN 21 HG2 0.00 0.03 -0.15 -0.04 2.40 2.24 1dmfA8 GLN 21 HG3 0.00 -0.00 -0.05 -0.04 2.39 2.29 1dmfA8 GLN 21 HE21 0.00 0.01 -0.03 -0.04 6.97 6.90 1dmfA8 GLN 21 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1dmfA8 CYS 22 H 0.00 -0.18 0.11 -0.55 8.50 7.88 1dmfA8 CYS 22 HA 0.00 0.12 0.36 -0.75 4.58 4.30 1dmfA8 CYS 22 HB2 0.00 0.21 0.15 -0.04 2.97 3.29 1dmfA8 CYS 22 HB3 0.00 -0.16 0.14 -0.04 2.97 2.91 1dmfA8 THR 23 H 0.00 0.17 0.05 -0.55 8.28 7.95 1dmfA8 THR 23 HA 0.00 0.16 0.86 -0.75 4.39 4.65 1dmfA8 THR 23 HB 0.00 0.02 0.26 -0.04 4.32 4.55 1dmfA8 THR 23 HG23 0.00 0.04 0.00 -0.04 1.22 1.22 1dmfA8 SER 24 H 0.00 -0.05 -0.17 -0.55 8.46 7.70 1dmfA8 SER 24 HA 0.00 0.28 0.83 -0.75 4.49 4.84 1dmfA8 SER 24 HB2 0.00 -0.07 -0.04 -0.04 3.95 3.80 1dmfA8 SER 24 HB3 0.00 0.08 0.11 -0.04 3.93 4.08 1dmfA8 CYS 25 H 0.00 -0.09 -0.00 -0.55 8.50 7.86 1dmfA8 CYS 25 HA 0.00 0.32 0.87 -0.75 4.58 5.02 1dmfA8 CYS 25 HB2 0.00 -0.07 0.03 -0.04 2.97 2.89 1dmfA8 CYS 25 HB3 0.00 -0.05 -0.02 -0.04 2.97 2.86 1dmfA8 ARG 26 H 0.00 0.16 -0.08 -0.55 8.46 7.99 1dmfA8 ARG 26 HA 0.00 0.17 0.78 -0.75 4.34 4.54 1dmfA8 ARG 26 HB2 0.00 0.06 0.08 -0.04 1.90 2.01 1dmfA8 ARG 26 HB3 0.00 0.06 -0.04 -0.04 1.80 1.78 1dmfA8 ARG 26 HG2 0.00 -0.04 0.13 -0.04 1.67 1.72 1dmfA8 ARG 26 HG3 0.00 0.08 0.04 -0.04 1.67 1.75 1dmfA8 ARG 26 HD2 0.00 0.08 -0.16 -0.04 3.22 3.10 1dmfA8 ARG 26 HD3 0.00 -0.18 -0.02 -0.04 3.22 2.98 1dmfA8 CYS 27 H 0.00 0.15 -0.18 -0.55 8.50 7.92 1dmfA8 CYS 27 HA 0.00 0.22 0.76 -0.75 4.58 4.80 1dmfA8 CYS 27 HB2 0.00 -0.06 0.02 -0.04 2.97 2.89 1dmfA8 CYS 27 HB3 0.00 0.01 0.12 -0.04 2.97 3.06 1dmfA8 SER 28 H 0.00 0.08 0.02 -0.55 8.46 8.02 1dmfA8 SER 28 HA 0.00 0.28 0.64 -0.75 4.49 4.66 1dmfA8 SER 28 HB2 0.00 0.03 0.08 -0.04 3.95 4.01 1dmfA8 SER 28 HB3 0.00 0.06 0.05 -0.04 3.93 3.99