============================================================================= 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 ============================================================================= 1dmfA4 PRO 1 HA 0.00 -0.06 0.11 -0.51 4.44 3.98 1dmfA4 PRO 1 HB2 0.00 -0.00 0.18 -0.04 2.28 2.42 1dmfA4 PRO 1 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1dmfA4 PRO 1 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1dmfA4 PRO 1 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1dmfA4 PRO 1 HD2 0.00 0.01 -0.02 -0.04 3.68 3.62 1dmfA4 PRO 1 HD3 0.00 -0.01 0.01 -0.04 3.65 3.61 1dmfA4 GLY 2 H 0.00 0.15 -0.04 -0.55 8.43 8.00 1dmfA4 GLY 2 HA2 0.00 0.13 0.74 -0.51 4.01 4.38 1dmfA4 GLY 2 HA3 0.00 0.01 0.32 -0.51 4.01 3.84 1dmfA4 PRO 3 HA 0.00 0.14 0.42 -0.51 4.44 4.48 1dmfA4 PRO 3 HB2 0.00 -0.25 0.13 -0.04 2.28 2.12 1dmfA4 PRO 3 HB3 0.00 0.12 0.09 -0.04 2.02 2.19 1dmfA4 PRO 3 HG2 0.00 -0.05 -0.17 -0.04 2.03 1.76 1dmfA4 PRO 3 HG3 0.00 0.10 -0.04 -0.04 2.03 2.04 1dmfA4 PRO 3 HD2 0.00 0.13 0.06 -0.04 3.68 3.83 1dmfA4 PRO 3 HD3 0.00 0.18 -0.16 -0.04 3.65 3.63 1dmfA4 CYS 4 H 0.00 0.11 0.09 -0.55 8.50 8.15 1dmfA4 CYS 4 HA 0.00 0.35 0.67 -0.75 4.58 4.84 1dmfA4 CYS 4 HB2 0.00 0.04 0.00 -0.04 2.97 2.97 1dmfA4 CYS 4 HB3 0.00 0.16 -0.10 -0.04 2.97 2.99 1dmfA4 CYS 5 H 0.00 0.02 0.08 -0.55 8.50 8.05 1dmfA4 CYS 5 HA 0.00 0.16 0.43 -0.75 4.58 4.42 1dmfA4 CYS 5 HB2 0.00 -0.15 0.23 -0.04 2.97 3.00 1dmfA4 CYS 5 HB3 0.00 0.07 0.10 -0.04 2.97 3.10 1dmfA4 ASN 6 H 0.00 0.51 -0.61 -0.55 8.53 7.89 1dmfA4 ASN 6 HA 0.00 0.14 0.60 -0.75 4.76 4.75 1dmfA4 ASN 6 HB2 0.00 0.07 0.02 -0.04 2.88 2.92 1dmfA4 ASN 6 HB3 0.00 -0.05 -0.10 -0.04 2.79 2.60 1dmfA4 ASN 6 HD21 0.00 0.14 -0.26 -0.04 7.03 6.87 1dmfA4 ASN 6 HD22 0.00 0.04 -0.06 -0.04 7.74 7.68 1dmfA4 ASP 7 H 0.00 -0.01 -0.04 -0.55 8.40 7.80 1dmfA4 ASP 7 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1dmfA4 ASP 7 HB2 0.00 -0.03 -0.21 -0.04 2.71 2.43 1dmfA4 ASP 7 HB3 0.00 0.01 0.14 -0.04 2.70 2.81 1dmfA4 LYS 8 H 0.00 -0.09 -0.09 -0.55 8.42 7.69 1dmfA4 LYS 8 HA 0.00 0.17 0.53 -0.75 4.32 4.27 1dmfA4 LYS 8 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1dmfA4 LYS 8 HB3 0.00 0.13 -0.26 -0.04 1.79 1.62 1dmfA4 LYS 8 HG2 0.00 -0.01 0.25 -0.04 1.46 1.66 1dmfA4 LYS 8 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 1dmfA4 LYS 8 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.48 1dmfA4 LYS 8 HD3 0.00 0.22 0.16 -0.04 1.68 2.02 1dmfA4 LYS 8 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1dmfA4 LYS 8 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1dmfA4 CYS 9 H 0.00 0.24 -0.03 -0.55 8.50 8.16 1dmfA4 CYS 9 HA 0.00 -0.07 0.41 -0.75 4.58 4.17 1dmfA4 CYS 9 HB2 0.00 0.07 0.10 -0.04 2.97 3.10 1dmfA4 CYS 9 HB3 0.00 0.08 0.17 -0.04 2.97 3.18 1dmfA4 VAL 10 H 0.00 0.16 0.23 -0.55 8.24 8.08 1dmfA4 VAL 10 HA 0.00 0.22 0.68 -0.75 4.13 4.28 1dmfA4 VAL 10 HB 0.00 -0.34 0.26 -0.04 2.12 2.00 1dmfA4 VAL 10 HG13 0.00 0.05 -0.11 -0.04 0.97 0.87 1dmfA4 VAL 10 HG23 0.00 0.20 -0.37 -0.04 0.95 0.74 1dmfA4 CYS 11 H 0.00 0.11 -0.33 -0.55 8.50 7.73 1dmfA4 CYS 11 HA 0.00 0.19 0.58 -0.75 4.58 4.59 1dmfA4 CYS 11 HB2 0.00 -0.13 0.04 -0.04 2.97 2.84 1dmfA4 CYS 11 HB3 0.00 0.08 -0.04 -0.04 2.97 2.96 1dmfA4 GLN 12 H 0.00 0.02 -0.13 -0.55 8.47 7.82 1dmfA4 GLN 12 HA 0.00 0.08 0.31 -0.75 4.36 4.00 1dmfA4 GLN 12 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 1dmfA4 GLN 12 HB3 0.00 0.04 -0.10 -0.04 2.02 1.92 1dmfA4 GLN 12 HG2 0.00 0.05 0.11 -0.04 2.40 2.51 1dmfA4 GLN 12 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1dmfA4 GLN 12 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1dmfA4 GLN 12 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1dmfA4 GLU 13 H 0.00 -0.17 -1.19 -0.55 8.60 6.70 1dmfA4 GLU 13 HA 0.00 0.26 0.89 -0.75 4.29 4.68 1dmfA4 GLU 13 HB2 0.00 0.02 0.10 -0.04 2.09 2.16 1dmfA4 GLU 13 HB3 0.00 0.08 -0.06 -0.04 1.99 1.97 1dmfA4 GLU 13 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1dmfA4 GLU 13 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 1dmfA4 GLY 14 H 0.00 0.02 0.11 -0.55 8.43 8.01 1dmfA4 GLY 14 HA2 0.00 0.13 0.57 -0.51 4.01 4.19 1dmfA4 GLY 14 HA3 0.00 0.04 0.36 -0.51 4.01 3.91 1dmfA4 GLY 15 H 0.00 0.25 0.29 -0.55 8.43 8.42 1dmfA4 GLY 15 HA2 0.00 0.20 0.74 -0.51 4.01 4.44 1dmfA4 GLY 15 HA3 0.00 -0.06 0.40 -0.51 4.01 3.84 1dmfA4 CYS 16 H 0.00 0.18 -0.15 -0.55 8.50 7.99 1dmfA4 CYS 16 HA 0.00 -0.09 0.28 -0.75 4.58 4.02 1dmfA4 CYS 16 HB2 0.00 0.13 -0.05 -0.04 2.97 3.01 1dmfA4 CYS 16 HB3 0.00 -0.02 0.13 -0.04 2.97 3.04 1dmfA4 LYS 17 H 0.00 -0.02 0.13 -0.55 8.42 7.98 1dmfA4 LYS 17 HA 0.00 0.30 0.63 -0.75 4.32 4.50 1dmfA4 LYS 17 HB2 0.00 0.02 0.11 -0.04 1.87 1.97 1dmfA4 LYS 17 HB3 0.00 0.18 -0.22 -0.04 1.79 1.71 1dmfA4 LYS 17 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.24 1dmfA4 LYS 17 HG3 0.00 -0.33 -0.30 -0.04 1.46 0.79 1dmfA4 LYS 17 HD2 0.00 -0.03 -0.40 -0.04 1.69 1.22 1dmfA4 LYS 17 HD3 0.00 0.10 -0.06 -0.04 1.68 1.68 1dmfA4 LYS 17 HE2 0.00 -0.23 0.04 -0.04 2.99 2.76 1dmfA4 LYS 17 HE3 0.00 0.07 -0.08 -0.04 2.99 2.94 1dmfA4 ALA 18 H 0.00 0.24 0.06 -0.55 8.40 8.16 1dmfA4 ALA 18 HA 0.00 0.16 0.59 -0.75 4.34 4.34 1dmfA4 ALA 18 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 1dmfA4 GLY 19 H 0.00 0.12 -0.93 -0.55 8.43 7.07 1dmfA4 GLY 19 HA2 0.00 0.19 0.47 -0.51 4.01 4.16 1dmfA4 GLY 19 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1dmfA4 CYS 20 H 0.00 0.24 0.01 -0.55 8.50 8.21 1dmfA4 CYS 20 HA 0.00 -0.17 0.62 -0.75 4.58 4.27 1dmfA4 CYS 20 HB2 0.00 0.06 0.14 -0.04 2.97 3.13 1dmfA4 CYS 20 HB3 0.00 0.07 0.13 -0.04 2.97 3.13 1dmfA4 GLN 21 H 0.00 -0.07 0.28 -0.55 8.47 8.13 1dmfA4 GLN 21 HA 0.00 0.23 0.78 -0.75 4.36 4.62 1dmfA4 GLN 21 HB2 0.00 -0.08 0.11 -0.04 2.15 2.14 1dmfA4 GLN 21 HB3 0.00 0.04 -0.05 -0.04 2.02 1.97 1dmfA4 GLN 21 HG2 0.00 0.03 0.00 -0.04 2.40 2.39 1dmfA4 GLN 21 HG3 0.00 0.01 -0.18 -0.04 2.39 2.18 1dmfA4 GLN 21 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1dmfA4 GLN 21 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1dmfA4 CYS 22 H 0.00 -0.20 0.14 -0.55 8.50 7.90 1dmfA4 CYS 22 HA 0.00 0.12 0.36 -0.75 4.58 4.31 1dmfA4 CYS 22 HB2 0.00 0.21 0.16 -0.04 2.97 3.30 1dmfA4 CYS 22 HB3 0.00 -0.16 0.15 -0.04 2.97 2.91 1dmfA4 THR 23 H 0.00 0.17 0.06 -0.55 8.28 7.96 1dmfA4 THR 23 HA 0.00 0.17 0.86 -0.75 4.39 4.66 1dmfA4 THR 23 HB 0.00 0.11 0.00 -0.04 4.32 4.39 1dmfA4 THR 23 HG23 0.00 -0.00 0.10 -0.04 1.22 1.27 1dmfA4 SER 24 H 0.00 -0.06 -0.18 -0.55 8.46 7.67 1dmfA4 SER 24 HA 0.00 0.28 0.84 -0.75 4.49 4.86 1dmfA4 SER 24 HB2 0.00 -0.10 -0.13 -0.04 3.95 3.68 1dmfA4 SER 24 HB3 0.00 -0.06 -0.05 -0.04 3.93 3.79 1dmfA4 CYS 25 H 0.00 -0.11 -0.01 -0.55 8.50 7.83 1dmfA4 CYS 25 HA 0.00 0.31 0.86 -0.75 4.58 5.00 1dmfA4 CYS 25 HB2 0.00 -0.05 0.06 -0.04 2.97 2.94 1dmfA4 CYS 25 HB3 0.00 -0.06 -0.02 -0.04 2.97 2.85 1dmfA4 ARG 26 H 0.00 0.16 -0.04 -0.55 8.46 8.04 1dmfA4 ARG 26 HA 0.00 0.18 0.80 -0.75 4.34 4.56 1dmfA4 ARG 26 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 1dmfA4 ARG 26 HB3 0.00 0.07 0.12 -0.04 1.80 1.95 1dmfA4 ARG 26 HG2 0.00 0.03 -0.00 -0.04 1.67 1.65 1dmfA4 ARG 26 HG3 0.00 0.02 -0.10 -0.04 1.67 1.55 1dmfA4 ARG 26 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1dmfA4 ARG 26 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1dmfA4 CYS 27 H 0.00 0.14 -0.10 -0.55 8.50 7.99 1dmfA4 CYS 27 HA 0.00 0.27 0.97 -0.75 4.58 5.06 1dmfA4 CYS 27 HB2 0.00 -0.07 -0.08 -0.04 2.97 2.78 1dmfA4 CYS 27 HB3 0.00 -0.02 0.11 -0.04 2.97 3.01 1dmfA4 SER 28 H 0.00 0.04 0.04 -0.55 8.46 8.00 1dmfA4 SER 28 HA 0.00 0.26 0.61 -0.75 4.49 4.61 1dmfA4 SER 28 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1dmfA4 SER 28 HB3 0.00 0.08 0.01 -0.04 3.93 3.98