============================================================================= 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 ============================================================================= 1dmfA12 PRO 1 HA 0.00 -0.05 0.14 -0.51 4.44 4.02 1dmfA12 PRO 1 HB2 0.00 -0.01 0.19 -0.04 2.28 2.41 1dmfA12 PRO 1 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1dmfA12 PRO 1 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1dmfA12 PRO 1 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1dmfA12 PRO 1 HD2 0.00 -0.00 -0.01 -0.04 3.68 3.62 1dmfA12 PRO 1 HD3 0.00 -0.01 0.02 -0.04 3.65 3.62 1dmfA12 GLY 2 H 0.00 0.23 0.12 -0.55 8.43 8.23 1dmfA12 GLY 2 HA2 0.00 0.11 0.66 -0.51 4.01 4.28 1dmfA12 GLY 2 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 1dmfA12 PRO 3 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1dmfA12 PRO 3 HB2 0.00 -0.22 0.13 -0.04 2.28 2.15 1dmfA12 PRO 3 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 1dmfA12 PRO 3 HG2 0.00 -0.06 -0.12 -0.04 2.03 1.81 1dmfA12 PRO 3 HG3 0.00 0.10 0.02 -0.04 2.03 2.10 1dmfA12 PRO 3 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 1dmfA12 PRO 3 HD3 0.00 0.20 0.13 -0.04 3.65 3.95 1dmfA12 CYS 4 H 0.00 0.13 0.04 -0.55 8.50 8.12 1dmfA12 CYS 4 HA 0.00 0.36 0.71 -0.75 4.58 4.90 1dmfA12 CYS 4 HB2 0.00 -0.00 -0.06 -0.04 2.97 2.86 1dmfA12 CYS 4 HB3 0.00 0.20 -0.29 -0.04 2.97 2.84 1dmfA12 CYS 5 H 0.00 0.01 0.11 -0.55 8.50 8.07 1dmfA12 CYS 5 HA 0.00 0.21 0.76 -0.75 4.58 4.80 1dmfA12 CYS 5 HB2 0.00 -0.26 0.35 -0.04 2.97 3.02 1dmfA12 CYS 5 HB3 0.00 0.13 0.31 -0.04 2.97 3.36 1dmfA12 ASN 6 H 0.00 0.46 -0.31 -0.55 8.53 8.14 1dmfA12 ASN 6 HA 0.00 0.14 0.64 -0.75 4.76 4.79 1dmfA12 ASN 6 HB2 0.00 -0.00 -0.09 -0.04 2.88 2.75 1dmfA12 ASN 6 HB3 0.00 0.06 -0.07 -0.04 2.79 2.74 1dmfA12 ASN 6 HD21 0.00 0.01 0.13 -0.04 7.03 7.14 1dmfA12 ASN 6 HD22 0.00 0.01 0.04 -0.04 7.74 7.76 1dmfA12 ASP 7 H 0.00 -0.04 -0.00 -0.55 8.40 7.81 1dmfA12 ASP 7 HA 0.00 0.15 0.43 -0.75 4.63 4.45 1dmfA12 ASP 7 HB2 0.00 -0.03 -0.12 -0.04 2.71 2.52 1dmfA12 ASP 7 HB3 0.00 -0.00 0.16 -0.04 2.70 2.82 1dmfA12 LYS 8 H 0.00 0.01 0.01 -0.55 8.42 7.88 1dmfA12 LYS 8 HA 0.00 0.21 0.64 -0.75 4.32 4.41 1dmfA12 LYS 8 HB2 0.00 0.04 0.02 -0.04 1.87 1.89 1dmfA12 LYS 8 HB3 0.00 0.04 -0.27 -0.04 1.79 1.52 1dmfA12 LYS 8 HG2 0.00 0.01 -0.18 -0.04 1.46 1.24 1dmfA12 LYS 8 HG3 0.00 -0.20 -0.56 -0.04 1.46 0.66 1dmfA12 LYS 8 HD2 0.00 0.11 0.01 -0.04 1.69 1.76 1dmfA12 LYS 8 HD3 0.00 -0.01 -0.14 -0.04 1.68 1.49 1dmfA12 LYS 8 HE2 0.00 -0.07 -0.11 -0.04 2.99 2.77 1dmfA12 LYS 8 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1dmfA12 CYS 9 H 0.00 0.31 -0.01 -0.55 8.50 8.26 1dmfA12 CYS 9 HA 0.00 0.08 0.85 -0.75 4.58 4.75 1dmfA12 CYS 9 HB2 0.00 0.08 -0.12 -0.04 2.97 2.89 1dmfA12 CYS 9 HB3 0.00 0.06 0.17 -0.04 2.97 3.15 1dmfA12 VAL 10 H 0.00 0.21 -0.13 -0.55 8.24 7.77 1dmfA12 VAL 10 HA 0.00 0.26 0.75 -0.75 4.13 4.39 1dmfA12 VAL 10 HB 0.00 -0.27 0.21 -0.04 2.12 2.02 1dmfA12 VAL 10 HG13 0.00 0.06 -0.11 -0.04 0.97 0.89 1dmfA12 VAL 10 HG23 0.00 0.12 -0.54 -0.04 0.95 0.49 1dmfA12 CYS 11 H 0.00 0.12 -0.33 -0.55 8.50 7.75 1dmfA12 CYS 11 HA 0.00 0.21 0.57 -0.75 4.58 4.61 1dmfA12 CYS 11 HB2 0.00 -0.13 0.03 -0.04 2.97 2.83 1dmfA12 CYS 11 HB3 0.00 0.06 -0.02 -0.04 2.97 2.97 1dmfA12 GLN 12 H 0.00 0.01 -0.10 -0.55 8.47 7.84 1dmfA12 GLN 12 HA 0.00 0.09 0.33 -0.75 4.36 4.03 1dmfA12 GLN 12 HB2 0.00 -0.05 0.10 -0.04 2.15 2.15 1dmfA12 GLN 12 HB3 0.00 0.05 -0.08 -0.04 2.02 1.95 1dmfA12 GLN 12 HG2 0.00 0.04 0.10 -0.04 2.40 2.50 1dmfA12 GLN 12 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 1dmfA12 GLN 12 HE21 0.00 0.02 0.07 -0.04 6.97 7.02 1dmfA12 GLN 12 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1dmfA12 GLU 13 H 0.00 -0.19 -1.18 -0.55 8.60 6.68 1dmfA12 GLU 13 HA 0.00 0.26 0.89 -0.75 4.29 4.68 1dmfA12 GLU 13 HB2 0.00 -0.19 0.12 -0.04 2.09 1.98 1dmfA12 GLU 13 HB3 0.00 0.08 0.08 -0.04 1.99 2.10 1dmfA12 GLU 13 HG2 0.00 0.10 -0.08 -0.04 2.34 2.31 1dmfA12 GLU 13 HG3 0.00 -0.11 -0.48 -0.04 2.34 1.70 1dmfA12 GLY 14 H 0.00 -0.01 0.13 -0.55 8.43 8.01 1dmfA12 GLY 14 HA2 0.00 0.13 0.57 -0.51 4.01 4.20 1dmfA12 GLY 14 HA3 0.00 0.05 0.35 -0.51 4.01 3.91 1dmfA12 GLY 15 H 0.00 0.15 0.28 -0.55 8.43 8.31 1dmfA12 GLY 15 HA2 0.00 0.19 0.65 -0.51 4.01 4.34 1dmfA12 GLY 15 HA3 0.00 -0.09 0.39 -0.51 4.01 3.81 1dmfA12 CYS 16 H 0.00 0.20 -0.26 -0.55 8.50 7.89 1dmfA12 CYS 16 HA 0.00 -0.12 0.23 -0.75 4.58 3.93 1dmfA12 CYS 16 HB2 0.00 0.14 -0.06 -0.04 2.97 3.00 1dmfA12 CYS 16 HB3 0.00 -0.01 0.12 -0.04 2.97 3.04 1dmfA12 LYS 17 H 0.00 -0.00 0.12 -0.55 8.42 7.98 1dmfA12 LYS 17 HA 0.00 0.30 0.58 -0.75 4.32 4.44 1dmfA12 LYS 17 HB2 0.00 -0.22 -0.15 -0.04 1.87 1.46 1dmfA12 LYS 17 HB3 0.00 -0.09 0.08 -0.04 1.79 1.74 1dmfA12 LYS 17 HG2 0.00 0.16 0.08 -0.04 1.46 1.66 1dmfA12 LYS 17 HG3 0.00 0.03 -0.38 -0.04 1.46 1.07 1dmfA12 LYS 17 HD2 0.00 0.07 -0.07 -0.04 1.69 1.64 1dmfA12 LYS 17 HD3 0.00 -0.00 -0.14 -0.04 1.68 1.50 1dmfA12 LYS 17 HE2 0.00 -0.13 0.03 -0.04 2.99 2.86 1dmfA12 LYS 17 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1dmfA12 ALA 18 H 0.00 0.25 0.05 -0.55 8.40 8.16 1dmfA12 ALA 18 HA 0.00 0.17 0.63 -0.75 4.34 4.39 1dmfA12 ALA 18 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1dmfA12 GLY 19 H 0.00 0.07 -0.92 -0.55 8.43 7.04 1dmfA12 GLY 19 HA2 0.00 0.21 0.47 -0.51 4.01 4.18 1dmfA12 GLY 19 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1dmfA12 CYS 20 H 0.00 0.25 -0.00 -0.55 8.50 8.20 1dmfA12 CYS 20 HA 0.00 -0.19 0.62 -0.75 4.58 4.25 1dmfA12 CYS 20 HB2 0.00 0.05 0.13 -0.04 2.97 3.11 1dmfA12 CYS 20 HB3 0.00 0.09 0.14 -0.04 2.97 3.17 1dmfA12 GLN 21 H 0.00 -0.02 0.29 -0.55 8.47 8.19 1dmfA12 GLN 21 HA 0.00 0.21 0.78 -0.75 4.36 4.59 1dmfA12 GLN 21 HB2 0.00 0.04 0.03 -0.04 2.15 2.18 1dmfA12 GLN 21 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1dmfA12 GLN 21 HG2 0.00 -0.04 0.04 -0.04 2.40 2.37 1dmfA12 GLN 21 HG3 0.00 -0.14 0.15 -0.04 2.39 2.35 1dmfA12 GLN 21 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1dmfA12 GLN 21 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1dmfA12 CYS 22 H 0.00 -0.19 0.16 -0.55 8.50 7.92 1dmfA12 CYS 22 HA 0.00 0.12 0.36 -0.75 4.58 4.31 1dmfA12 CYS 22 HB2 0.00 0.23 0.21 -0.04 2.97 3.36 1dmfA12 CYS 22 HB3 0.00 -0.18 0.17 -0.04 2.97 2.93 1dmfA12 THR 23 H 0.00 0.15 0.03 -0.55 8.28 7.91 1dmfA12 THR 23 HA 0.00 0.15 0.74 -0.75 4.39 4.53 1dmfA12 THR 23 HB 0.00 0.14 -0.08 -0.04 4.32 4.34 1dmfA12 THR 23 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 1dmfA12 SER 24 H 0.00 -0.05 -0.03 -0.55 8.46 7.84 1dmfA12 SER 24 HA 0.00 0.25 0.75 -0.75 4.49 4.74 1dmfA12 SER 24 HB2 0.00 0.01 -0.19 -0.04 3.95 3.73 1dmfA12 SER 24 HB3 0.00 -0.08 -0.04 -0.04 3.93 3.77 1dmfA12 CYS 25 H 0.00 -0.05 0.04 -0.55 8.50 7.94 1dmfA12 CYS 25 HA 0.00 0.31 0.91 -0.75 4.58 5.05 1dmfA12 CYS 25 HB2 0.00 0.00 0.06 -0.04 2.97 3.00 1dmfA12 CYS 25 HB3 0.00 -0.06 -0.04 -0.04 2.97 2.83 1dmfA12 ARG 26 H 0.00 0.17 0.04 -0.55 8.46 8.12 1dmfA12 ARG 26 HA 0.00 0.14 0.79 -0.75 4.34 4.51 1dmfA12 ARG 26 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1dmfA12 ARG 26 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 1dmfA12 ARG 26 HG2 0.00 0.03 -0.03 -0.04 1.67 1.64 1dmfA12 ARG 26 HG3 0.00 0.02 -0.04 -0.04 1.67 1.60 1dmfA12 ARG 26 HD2 0.00 0.02 -0.04 -0.04 3.22 3.15 1dmfA12 ARG 26 HD3 0.00 0.03 -0.02 -0.04 3.22 3.18 1dmfA12 CYS 27 H 0.00 0.12 -0.02 -0.55 8.50 8.06 1dmfA12 CYS 27 HA 0.00 0.27 0.92 -0.75 4.58 5.02 1dmfA12 CYS 27 HB2 0.00 -0.08 -0.24 -0.04 2.97 2.61 1dmfA12 CYS 27 HB3 0.00 -0.00 0.08 -0.04 2.97 3.01 1dmfA12 SER 28 H 0.00 0.08 0.06 -0.55 8.46 8.05 1dmfA12 SER 28 HA 0.00 0.16 0.31 -0.75 4.49 4.20 1dmfA12 SER 28 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1dmfA12 SER 28 HB3 0.00 0.05 0.08 -0.04 3.93 4.02