============================================================================= 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 ============================================================================= 1dmfA2 PRO 1 HA 0.00 -0.03 0.19 -0.51 4.44 4.09 1dmfA2 PRO 1 HB2 0.00 0.03 -0.11 -0.04 2.28 2.16 1dmfA2 PRO 1 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 1dmfA2 PRO 1 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1dmfA2 PRO 1 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1dmfA2 PRO 1 HD2 0.00 -0.02 0.01 -0.04 3.68 3.63 1dmfA2 PRO 1 HD3 0.00 0.01 0.01 -0.04 3.65 3.63 1dmfA2 GLY 2 H 0.00 0.16 -0.05 -0.55 8.43 7.99 1dmfA2 GLY 2 HA2 0.00 0.13 0.71 -0.51 4.01 4.33 1dmfA2 GLY 2 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1dmfA2 PRO 3 HA 0.00 0.11 0.41 -0.51 4.44 4.45 1dmfA2 PRO 3 HB2 0.00 -0.20 0.17 -0.04 2.28 2.21 1dmfA2 PRO 3 HB3 0.00 0.10 0.10 -0.04 2.02 2.19 1dmfA2 PRO 3 HG2 0.00 -0.06 -0.17 -0.04 2.03 1.76 1dmfA2 PRO 3 HG3 0.00 0.09 -0.04 -0.04 2.03 2.04 1dmfA2 PRO 3 HD2 0.00 0.12 0.00 -0.04 3.68 3.77 1dmfA2 PRO 3 HD3 0.00 0.17 -0.21 -0.04 3.65 3.56 1dmfA2 CYS 4 H 0.00 0.12 0.05 -0.55 8.50 8.12 1dmfA2 CYS 4 HA 0.00 0.35 0.67 -0.75 4.58 4.85 1dmfA2 CYS 4 HB2 0.00 0.04 -0.01 -0.04 2.97 2.96 1dmfA2 CYS 4 HB3 0.00 0.18 -0.25 -0.04 2.97 2.86 1dmfA2 CYS 5 H 0.00 0.02 0.08 -0.55 8.50 8.06 1dmfA2 CYS 5 HA 0.00 0.21 0.46 -0.75 4.58 4.50 1dmfA2 CYS 5 HB2 0.00 -0.16 0.22 -0.04 2.97 2.99 1dmfA2 CYS 5 HB3 0.00 0.05 0.07 -0.04 2.97 3.05 1dmfA2 ASN 6 H 0.00 0.57 -0.54 -0.55 8.53 8.02 1dmfA2 ASN 6 HA 0.00 0.14 0.58 -0.75 4.76 4.73 1dmfA2 ASN 6 HB2 0.00 0.03 -0.16 -0.04 2.88 2.71 1dmfA2 ASN 6 HB3 0.00 0.07 -0.11 -0.04 2.79 2.71 1dmfA2 ASN 6 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1dmfA2 ASN 6 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1dmfA2 ASP 7 H 0.00 0.00 -0.01 -0.55 8.40 7.84 1dmfA2 ASP 7 HA 0.00 0.13 0.40 -0.75 4.63 4.40 1dmfA2 ASP 7 HB2 0.00 -0.00 -0.10 -0.04 2.71 2.56 1dmfA2 ASP 7 HB3 0.00 -0.00 0.16 -0.04 2.70 2.82 1dmfA2 LYS 8 H 0.00 -0.07 -0.08 -0.55 8.42 7.72 1dmfA2 LYS 8 HA 0.00 0.16 0.55 -0.75 4.32 4.27 1dmfA2 LYS 8 HB2 0.00 0.02 -0.04 -0.04 1.87 1.81 1dmfA2 LYS 8 HB3 0.00 0.11 -0.28 -0.04 1.79 1.58 1dmfA2 LYS 8 HG2 0.00 0.04 0.24 -0.04 1.46 1.70 1dmfA2 LYS 8 HG3 0.00 -0.10 -0.04 -0.04 1.46 1.28 1dmfA2 LYS 8 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1dmfA2 LYS 8 HD3 0.00 0.04 0.09 -0.04 1.68 1.77 1dmfA2 LYS 8 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1dmfA2 LYS 8 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1dmfA2 CYS 9 H 0.00 0.24 -0.02 -0.55 8.50 8.18 1dmfA2 CYS 9 HA 0.00 -0.02 0.49 -0.75 4.58 4.30 1dmfA2 CYS 9 HB2 0.00 0.06 0.10 -0.04 2.97 3.08 1dmfA2 CYS 9 HB3 0.00 0.06 0.20 -0.04 2.97 3.19 1dmfA2 VAL 10 H 0.00 0.25 0.16 -0.55 8.24 8.10 1dmfA2 VAL 10 HA 0.00 0.21 0.64 -0.75 4.13 4.23 1dmfA2 VAL 10 HB 0.00 -0.35 0.23 -0.04 2.12 1.96 1dmfA2 VAL 10 HG13 0.00 0.06 -0.10 -0.04 0.97 0.89 1dmfA2 VAL 10 HG23 0.00 0.24 -0.39 -0.04 0.95 0.75 1dmfA2 CYS 11 H 0.00 0.13 -0.41 -0.55 8.50 7.68 1dmfA2 CYS 11 HA 0.00 0.18 0.52 -0.75 4.58 4.53 1dmfA2 CYS 11 HB2 0.00 -0.11 -0.02 -0.04 2.97 2.81 1dmfA2 CYS 11 HB3 0.00 0.06 -0.08 -0.04 2.97 2.91 1dmfA2 GLN 12 H 0.00 0.05 -0.14 -0.55 8.47 7.83 1dmfA2 GLN 12 HA 0.00 0.08 0.31 -0.75 4.36 3.99 1dmfA2 GLN 12 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1dmfA2 GLN 12 HB3 0.00 0.05 -0.07 -0.04 2.02 1.95 1dmfA2 GLN 12 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 1dmfA2 GLN 12 HG3 0.00 0.04 0.09 -0.04 2.39 2.48 1dmfA2 GLN 12 HE21 0.00 0.03 0.04 -0.04 6.97 6.99 1dmfA2 GLN 12 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 1dmfA2 GLU 13 H 0.00 -0.16 -1.23 -0.55 8.60 6.67 1dmfA2 GLU 13 HA 0.00 0.25 0.88 -0.75 4.29 4.66 1dmfA2 GLU 13 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1dmfA2 GLU 13 HB3 0.00 0.08 -0.05 -0.04 1.99 1.98 1dmfA2 GLU 13 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1dmfA2 GLU 13 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 1dmfA2 GLY 14 H 0.00 0.01 0.11 -0.55 8.43 8.01 1dmfA2 GLY 14 HA2 0.00 0.13 0.57 -0.51 4.01 4.19 1dmfA2 GLY 14 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 1dmfA2 GLY 15 H 0.00 0.26 0.28 -0.55 8.43 8.42 1dmfA2 GLY 15 HA2 0.00 0.19 0.71 -0.51 4.01 4.40 1dmfA2 GLY 15 HA3 0.00 -0.06 0.39 -0.51 4.01 3.83 1dmfA2 CYS 16 H 0.00 0.15 -0.24 -0.55 8.50 7.86 1dmfA2 CYS 16 HA 0.00 -0.09 0.26 -0.75 4.58 4.00 1dmfA2 CYS 16 HB2 0.00 0.12 -0.05 -0.04 2.97 2.99 1dmfA2 CYS 16 HB3 0.00 -0.01 0.12 -0.04 2.97 3.04 1dmfA2 LYS 17 H 0.00 0.01 0.13 -0.55 8.42 8.00 1dmfA2 LYS 17 HA 0.00 0.29 0.58 -0.75 4.32 4.44 1dmfA2 LYS 17 HB2 0.00 -0.19 -0.12 -0.04 1.87 1.52 1dmfA2 LYS 17 HB3 0.00 -0.11 0.08 -0.04 1.79 1.72 1dmfA2 LYS 17 HG2 0.00 0.39 -0.24 -0.04 1.46 1.57 1dmfA2 LYS 17 HG3 0.00 0.07 -0.13 -0.04 1.46 1.36 1dmfA2 LYS 17 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 1dmfA2 LYS 17 HD3 0.00 -0.16 0.12 -0.04 1.68 1.60 1dmfA2 LYS 17 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 1dmfA2 LYS 17 HE3 0.00 0.30 0.14 -0.04 2.99 3.39 1dmfA2 ALA 18 H 0.00 0.24 0.06 -0.55 8.40 8.16 1dmfA2 ALA 18 HA 0.00 0.17 0.63 -0.75 4.34 4.39 1dmfA2 ALA 18 HB3 0.00 0.03 0.15 -0.04 1.41 1.54 1dmfA2 GLY 19 H 0.00 0.09 -0.91 -0.55 8.43 7.06 1dmfA2 GLY 19 HA2 0.00 0.20 0.47 -0.51 4.01 4.18 1dmfA2 GLY 19 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1dmfA2 CYS 20 H 0.00 0.25 -0.00 -0.55 8.50 8.20 1dmfA2 CYS 20 HA 0.00 -0.18 0.61 -0.75 4.58 4.26 1dmfA2 CYS 20 HB2 0.00 0.04 0.14 -0.04 2.97 3.11 1dmfA2 CYS 20 HB3 0.00 0.11 0.17 -0.04 2.97 3.21 1dmfA2 GLN 21 H 0.00 -0.00 0.26 -0.55 8.47 8.19 1dmfA2 GLN 21 HA 0.00 0.20 0.69 -0.75 4.36 4.49 1dmfA2 GLN 21 HB2 0.00 -0.06 0.11 -0.04 2.15 2.15 1dmfA2 GLN 21 HB3 0.00 0.04 -0.06 -0.04 2.02 1.96 1dmfA2 GLN 21 HG2 0.00 0.04 -0.06 -0.04 2.40 2.34 1dmfA2 GLN 21 HG3 0.00 0.00 -0.05 -0.04 2.39 2.30 1dmfA2 GLN 21 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1dmfA2 GLN 21 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1dmfA2 CYS 22 H 0.00 -0.16 0.11 -0.55 8.50 7.90 1dmfA2 CYS 22 HA 0.00 0.10 0.34 -0.75 4.58 4.27 1dmfA2 CYS 22 HB2 0.00 0.19 0.14 -0.04 2.97 3.25 1dmfA2 CYS 22 HB3 0.00 -0.15 0.11 -0.04 2.97 2.89 1dmfA2 THR 23 H 0.00 0.15 0.05 -0.55 8.28 7.93 1dmfA2 THR 23 HA 0.00 0.20 0.87 -0.75 4.39 4.71 1dmfA2 THR 23 HB 0.00 -0.00 0.25 -0.04 4.32 4.53 1dmfA2 THR 23 HG23 0.00 0.07 -0.04 -0.04 1.22 1.20 1dmfA2 SER 24 H 0.00 0.09 -0.20 -0.55 8.46 7.81 1dmfA2 SER 24 HA 0.00 0.24 0.67 -0.75 4.49 4.64 1dmfA2 SER 24 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 1dmfA2 SER 24 HB3 0.00 -0.05 -0.18 -0.04 3.93 3.66 1dmfA2 CYS 25 H 0.00 0.33 0.05 -0.55 8.50 8.33 1dmfA2 CYS 25 HA 0.00 0.18 0.59 -0.75 4.58 4.60 1dmfA2 CYS 25 HB2 0.00 0.09 -0.10 -0.04 2.97 2.91 1dmfA2 CYS 25 HB3 0.00 0.01 -0.10 -0.04 2.97 2.84 1dmfA2 ARG 26 H 0.00 0.18 -0.01 -0.55 8.46 8.09 1dmfA2 ARG 26 HA 0.00 0.13 0.59 -0.75 4.34 4.31 1dmfA2 ARG 26 HB2 0.00 0.05 0.20 -0.04 1.90 2.11 1dmfA2 ARG 26 HB3 0.00 0.05 0.05 -0.04 1.80 1.86 1dmfA2 ARG 26 HG2 0.00 -0.15 -0.04 -0.04 1.67 1.44 1dmfA2 ARG 26 HG3 0.00 0.04 0.03 -0.04 1.67 1.71 1dmfA2 ARG 26 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1dmfA2 ARG 26 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1dmfA2 CYS 27 H 0.00 0.34 0.05 -0.55 8.50 8.35 1dmfA2 CYS 27 HA 0.00 0.16 0.71 -0.75 4.58 4.69 1dmfA2 CYS 27 HB2 0.00 0.03 -0.00 -0.04 2.97 2.95 1dmfA2 CYS 27 HB3 0.00 -0.01 0.11 -0.04 2.97 3.03 1dmfA2 SER 28 H 0.00 0.14 0.06 -0.55 8.46 8.12 1dmfA2 SER 28 HA 0.00 0.28 0.64 -0.75 4.49 4.65 1dmfA2 SER 28 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1dmfA2 SER 28 HB3 0.00 0.06 0.04 -0.04 3.93 3.98