============================================================================= 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 ============================================================================= 1dmfA3 PRO 1 HA 0.00 -0.07 0.23 -0.51 4.44 4.09 1dmfA3 PRO 1 HB2 0.00 -0.01 -0.10 -0.04 2.28 2.13 1dmfA3 PRO 1 HB3 0.00 -0.02 0.05 -0.04 2.02 2.00 1dmfA3 PRO 1 HG2 0.00 -0.01 0.03 -0.04 2.03 2.00 1dmfA3 PRO 1 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1dmfA3 PRO 1 HD2 0.00 -0.01 0.06 -0.04 3.68 3.69 1dmfA3 PRO 1 HD3 0.00 -0.01 0.04 -0.04 3.65 3.64 1dmfA3 GLY 2 H 0.00 0.21 0.17 -0.55 8.43 8.26 1dmfA3 GLY 2 HA2 0.00 0.10 0.54 -0.51 4.01 4.14 1dmfA3 GLY 2 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 1dmfA3 PRO 3 HA 0.00 0.06 0.40 -0.51 4.44 4.39 1dmfA3 PRO 3 HB2 0.00 -0.22 0.15 -0.04 2.28 2.17 1dmfA3 PRO 3 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 1dmfA3 PRO 3 HG2 0.00 -0.02 -0.03 -0.04 2.03 1.94 1dmfA3 PRO 3 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1dmfA3 PRO 3 HD2 0.00 0.14 0.13 -0.04 3.68 3.91 1dmfA3 PRO 3 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 1dmfA3 CYS 4 H 0.00 0.14 0.09 -0.55 8.50 8.18 1dmfA3 CYS 4 HA 0.00 0.41 0.91 -0.75 4.58 5.14 1dmfA3 CYS 4 HB2 0.00 0.02 -0.00 -0.04 2.97 2.95 1dmfA3 CYS 4 HB3 0.00 0.24 -0.34 -0.04 2.97 2.83 1dmfA3 CYS 5 H 0.00 0.06 0.17 -0.55 8.50 8.18 1dmfA3 CYS 5 HA 0.00 0.29 0.44 -0.75 4.58 4.55 1dmfA3 CYS 5 HB2 0.00 -0.15 0.23 -0.04 2.97 3.01 1dmfA3 CYS 5 HB3 0.00 0.05 0.11 -0.04 2.97 3.09 1dmfA3 ASN 6 H 0.00 0.48 -0.68 -0.55 8.53 7.78 1dmfA3 ASN 6 HA 0.00 0.15 0.64 -0.75 4.76 4.80 1dmfA3 ASN 6 HB2 0.00 0.04 -0.04 -0.04 2.88 2.84 1dmfA3 ASN 6 HB3 0.00 0.08 -0.01 -0.04 2.79 2.82 1dmfA3 ASN 6 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 1dmfA3 ASN 6 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1dmfA3 ASP 7 H 0.00 0.02 0.01 -0.55 8.40 7.88 1dmfA3 ASP 7 HA 0.00 0.16 0.48 -0.75 4.63 4.52 1dmfA3 ASP 7 HB2 0.00 -0.03 -0.14 -0.04 2.71 2.49 1dmfA3 ASP 7 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1dmfA3 LYS 8 H 0.00 -0.10 -0.02 -0.55 8.42 7.75 1dmfA3 LYS 8 HA 0.00 0.13 0.53 -0.75 4.32 4.22 1dmfA3 LYS 8 HB2 0.00 0.03 -0.05 -0.04 1.87 1.80 1dmfA3 LYS 8 HB3 0.00 0.10 -0.36 -0.04 1.79 1.49 1dmfA3 LYS 8 HG2 0.00 0.15 0.11 -0.04 1.46 1.68 1dmfA3 LYS 8 HG3 0.00 -0.12 -0.22 -0.04 1.46 1.08 1dmfA3 LYS 8 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1dmfA3 LYS 8 HD3 0.00 0.08 0.04 -0.04 1.68 1.76 1dmfA3 LYS 8 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 1dmfA3 LYS 8 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1dmfA3 CYS 9 H 0.00 0.26 0.01 -0.55 8.50 8.22 1dmfA3 CYS 9 HA 0.00 -0.00 0.63 -0.75 4.58 4.45 1dmfA3 CYS 9 HB2 0.00 0.07 0.09 -0.04 2.97 3.08 1dmfA3 CYS 9 HB3 0.00 0.07 0.19 -0.04 2.97 3.20 1dmfA3 VAL 10 H 0.00 0.26 0.05 -0.55 8.24 8.01 1dmfA3 VAL 10 HA 0.00 0.24 0.68 -0.75 4.13 4.29 1dmfA3 VAL 10 HB 0.00 -0.31 0.21 -0.04 2.12 1.98 1dmfA3 VAL 10 HG13 0.00 0.07 -0.09 -0.04 0.97 0.90 1dmfA3 VAL 10 HG23 0.00 0.21 -0.42 -0.04 0.95 0.71 1dmfA3 CYS 11 H 0.00 0.12 -0.32 -0.55 8.50 7.74 1dmfA3 CYS 11 HA 0.00 0.18 0.48 -0.75 4.58 4.49 1dmfA3 CYS 11 HB2 0.00 -0.12 0.04 -0.04 2.97 2.85 1dmfA3 CYS 11 HB3 0.00 0.06 -0.04 -0.04 2.97 2.95 1dmfA3 GLN 12 H 0.00 0.03 -0.15 -0.55 8.47 7.80 1dmfA3 GLN 12 HA 0.00 0.08 0.32 -0.75 4.36 4.00 1dmfA3 GLN 12 HB2 0.00 0.06 0.06 -0.04 2.15 2.23 1dmfA3 GLN 12 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1dmfA3 GLN 12 HG2 0.00 -0.13 -0.05 -0.04 2.40 2.17 1dmfA3 GLN 12 HG3 0.00 0.07 -0.30 -0.04 2.39 2.12 1dmfA3 GLN 12 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1dmfA3 GLN 12 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1dmfA3 GLU 13 H 0.00 -0.16 -1.17 -0.55 8.60 6.73 1dmfA3 GLU 13 HA 0.00 0.25 0.87 -0.75 4.29 4.66 1dmfA3 GLU 13 HB2 0.00 -0.10 0.07 -0.04 2.09 2.02 1dmfA3 GLU 13 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 1dmfA3 GLU 13 HG2 0.00 0.06 -0.01 -0.04 2.34 2.34 1dmfA3 GLU 13 HG3 0.00 0.03 -0.33 -0.04 2.34 1.99 1dmfA3 GLY 14 H 0.00 -0.02 0.16 -0.55 8.43 8.03 1dmfA3 GLY 14 HA2 0.00 0.12 0.57 -0.51 4.01 4.19 1dmfA3 GLY 14 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 1dmfA3 GLY 15 H 0.00 0.16 0.29 -0.55 8.43 8.33 1dmfA3 GLY 15 HA2 0.00 0.17 0.59 -0.51 4.01 4.26 1dmfA3 GLY 15 HA3 0.00 -0.07 0.39 -0.51 4.01 3.82 1dmfA3 CYS 16 H 0.00 0.12 -0.40 -0.55 8.50 7.68 1dmfA3 CYS 16 HA 0.00 -0.11 0.26 -0.75 4.58 3.98 1dmfA3 CYS 16 HB2 0.00 0.12 -0.06 -0.04 2.97 2.98 1dmfA3 CYS 16 HB3 0.00 -0.01 0.12 -0.04 2.97 3.04 1dmfA3 LYS 17 H 0.00 0.01 0.10 -0.55 8.42 7.98 1dmfA3 LYS 17 HA 0.00 0.24 0.47 -0.75 4.32 4.27 1dmfA3 LYS 17 HB2 0.00 -0.17 -0.48 -0.04 1.87 1.17 1dmfA3 LYS 17 HB3 0.00 -0.09 0.08 -0.04 1.79 1.74 1dmfA3 LYS 17 HG2 0.00 -0.04 0.15 -0.04 1.46 1.53 1dmfA3 LYS 17 HG3 0.00 0.28 -0.18 -0.04 1.46 1.52 1dmfA3 LYS 17 HD2 0.00 0.36 -0.10 -0.04 1.69 1.91 1dmfA3 LYS 17 HD3 0.00 -0.07 0.09 -0.04 1.68 1.66 1dmfA3 LYS 17 HE2 0.00 0.06 0.04 -0.04 2.99 3.05 1dmfA3 LYS 17 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 1dmfA3 ALA 18 H 0.00 0.28 0.06 -0.55 8.40 8.20 1dmfA3 ALA 18 HA 0.00 0.15 0.61 -0.75 4.34 4.35 1dmfA3 ALA 18 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1dmfA3 GLY 19 H 0.00 0.13 -0.94 -0.55 8.43 7.08 1dmfA3 GLY 19 HA2 0.00 0.21 0.48 -0.51 4.01 4.19 1dmfA3 GLY 19 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 1dmfA3 CYS 20 H 0.00 0.27 -0.02 -0.55 8.50 8.20 1dmfA3 CYS 20 HA 0.00 -0.17 0.65 -0.75 4.58 4.31 1dmfA3 CYS 20 HB2 0.00 0.05 0.15 -0.04 2.97 3.13 1dmfA3 CYS 20 HB3 0.00 0.12 0.21 -0.04 2.97 3.26 1dmfA3 GLN 21 H 0.00 0.12 0.21 -0.55 8.47 8.25 1dmfA3 GLN 21 HA 0.00 0.17 0.55 -0.75 4.36 4.32 1dmfA3 GLN 21 HB2 0.00 -0.06 0.10 -0.04 2.15 2.15 1dmfA3 GLN 21 HB3 0.00 0.04 -0.06 -0.04 2.02 1.96 1dmfA3 GLN 21 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1dmfA3 GLN 21 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 1dmfA3 GLN 21 HE21 0.00 0.02 -0.01 -0.04 6.97 6.93 1dmfA3 GLN 21 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 1dmfA3 CYS 22 H 0.00 -0.17 0.01 -0.55 8.50 7.80 1dmfA3 CYS 22 HA 0.00 0.11 0.34 -0.75 4.58 4.27 1dmfA3 CYS 22 HB2 0.00 0.19 0.15 -0.04 2.97 3.27 1dmfA3 CYS 22 HB3 0.00 -0.15 0.10 -0.04 2.97 2.88 1dmfA3 THR 23 H 0.00 0.14 0.04 -0.55 8.28 7.90 1dmfA3 THR 23 HA 0.00 0.13 0.71 -0.75 4.39 4.48 1dmfA3 THR 23 HB 0.00 0.15 -0.10 -0.04 4.32 4.33 1dmfA3 THR 23 HG23 0.00 -0.00 0.07 -0.04 1.22 1.24 1dmfA3 SER 24 H 0.00 -0.06 -0.01 -0.55 8.46 7.84 1dmfA3 SER 24 HA 0.00 0.29 0.84 -0.75 4.49 4.86 1dmfA3 SER 24 HB2 0.00 -0.14 -0.01 -0.04 3.95 3.76 1dmfA3 SER 24 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 1dmfA3 CYS 25 H 0.00 -0.10 0.00 -0.55 8.50 7.86 1dmfA3 CYS 25 HA 0.00 0.30 0.85 -0.75 4.58 4.98 1dmfA3 CYS 25 HB2 0.00 -0.06 0.05 -0.04 2.97 2.92 1dmfA3 CYS 25 HB3 0.00 -0.05 -0.01 -0.04 2.97 2.87 1dmfA3 ARG 26 H 0.00 0.15 -0.04 -0.55 8.46 8.02 1dmfA3 ARG 26 HA 0.00 0.18 0.80 -0.75 4.34 4.57 1dmfA3 ARG 26 HB2 0.00 -0.03 0.08 -0.04 1.90 1.90 1dmfA3 ARG 26 HB3 0.00 0.07 0.10 -0.04 1.80 1.93 1dmfA3 ARG 26 HG2 0.00 0.02 -0.00 -0.04 1.67 1.65 1dmfA3 ARG 26 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 1dmfA3 ARG 26 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1dmfA3 ARG 26 HD3 0.00 0.01 -0.03 -0.04 3.22 3.15 1dmfA3 CYS 27 H 0.00 0.18 -0.11 -0.55 8.50 8.02 1dmfA3 CYS 27 HA 0.00 0.26 0.94 -0.75 4.58 5.03 1dmfA3 CYS 27 HB2 0.00 -0.08 -0.08 -0.04 2.97 2.77 1dmfA3 CYS 27 HB3 0.00 0.03 0.10 -0.04 2.97 3.06 1dmfA3 SER 28 H 0.00 0.12 0.04 -0.55 8.46 8.07 1dmfA3 SER 28 HA 0.00 0.28 0.67 -0.75 4.49 4.69 1dmfA3 SER 28 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1dmfA3 SER 28 HB3 0.00 0.05 0.06 -0.04 3.93 4.00