============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 29 0.900 23.196 -4.643 8.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag7A14 ALA 1 HA -0.00 -0.08 0.18 -0.75 4.34 3.69 1ag7A14 ALA 1 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 1ag7A14 CYS 2 H -0.00 0.07 0.12 -0.55 8.50 8.14 1ag7A14 CYS 2 HA -0.00 0.32 0.80 -0.75 4.58 4.94 1ag7A14 CYS 2 HB2 -0.00 -0.05 0.07 -0.04 2.97 2.95 1ag7A14 CYS 2 HB3 -0.00 0.04 -0.06 -0.04 2.97 2.90 1ag7A14 SER 3 H 0.00 0.22 -0.26 -0.55 8.46 7.88 1ag7A14 SER 3 HA 0.00 0.17 0.71 -0.75 4.49 4.62 1ag7A14 SER 3 HB2 0.00 -0.17 -0.15 -0.04 3.95 3.58 1ag7A14 SER 3 HB3 0.00 0.22 0.03 -0.04 3.93 4.14 1ag7A14 GLY 4 H 0.00 0.18 0.19 -0.55 8.43 8.26 1ag7A14 GLY 4 HA2 0.00 0.16 0.78 -0.51 4.01 4.45 1ag7A14 GLY 4 HA3 0.00 0.07 0.24 -0.51 4.01 3.81 1ag7A14 ARG 5 H 0.00 0.15 0.04 -0.55 8.46 8.10 1ag7A14 ARG 5 HA 0.00 0.24 0.33 -0.75 4.34 4.17 1ag7A14 ARG 5 HB2 0.01 -0.04 0.03 -0.04 1.90 1.85 1ag7A14 ARG 5 HB3 0.00 0.01 0.20 -0.04 1.80 1.96 1ag7A14 ARG 5 HG2 0.01 0.22 0.06 -0.04 1.67 1.91 1ag7A14 ARG 5 HG3 0.01 -0.17 -0.01 -0.04 1.67 1.46 1ag7A14 ARG 5 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1ag7A14 ARG 5 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 1ag7A14 GLY 6 H 0.00 0.25 0.52 -0.55 8.43 8.65 1ag7A14 GLY 6 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1ag7A14 GLY 6 HA3 0.00 0.07 0.49 -0.51 4.01 4.06 1ag7A14 SER 7 H 0.00 0.43 0.40 -0.55 8.46 8.75 1ag7A14 SER 7 HA 0.00 0.18 0.90 -0.75 4.49 4.83 1ag7A14 SER 7 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1ag7A14 SER 7 HB3 0.00 0.04 -0.04 -0.04 3.93 3.90 1ag7A14 ARG 8 H 0.00 0.24 0.12 -0.55 8.46 8.27 1ag7A14 ARG 8 HA 0.00 -0.05 0.25 -0.75 4.34 3.80 1ag7A14 ARG 8 HB2 0.00 -0.10 -0.03 -0.04 1.90 1.74 1ag7A14 ARG 8 HB3 0.00 0.22 -0.58 -0.04 1.80 1.40 1ag7A14 ARG 8 HG2 0.00 -0.03 -0.30 -0.04 1.67 1.30 1ag7A14 ARG 8 HG3 0.00 0.03 -0.07 -0.04 1.67 1.59 1ag7A14 ARG 8 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 1ag7A14 ARG 8 HD3 0.00 0.28 0.09 -0.04 3.22 3.54 1ag7A14 CYS 9 H 0.00 0.17 -0.05 -0.55 8.50 8.07 1ag7A14 CYS 9 HA 0.00 0.30 0.23 -0.75 4.58 4.36 1ag7A14 CYS 9 HB2 0.00 0.06 -0.27 -0.04 2.97 2.72 1ag7A14 CYS 9 HB3 0.00 -0.09 -0.32 -0.04 2.97 2.52 1ag7A14 GLN 12 H 0.00 0.11 0.08 -0.55 8.47 8.11 1ag7A14 GLN 12 HA 0.00 -0.20 0.28 -0.75 4.36 3.69 1ag7A14 GLN 12 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 1ag7A14 GLN 12 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1ag7A14 GLN 12 HG2 0.00 -0.09 0.06 -0.04 2.40 2.33 1ag7A14 GLN 12 HG3 0.00 -0.00 0.00 -0.04 2.39 2.35 1ag7A14 GLN 12 HE21 -0.00 -0.10 -0.11 -0.04 6.97 6.73 1ag7A14 GLN 12 HE22 0.00 0.18 -0.10 -0.04 7.69 7.73 1ag7A14 CYS 13 H 0.00 0.01 -0.09 -0.55 8.50 7.88 1ag7A14 CYS 13 HA 0.00 -0.04 0.34 -0.75 4.58 4.13 1ag7A14 CYS 13 HB2 0.00 0.09 -0.36 -0.04 2.97 2.66 1ag7A14 CYS 13 HB3 0.00 0.04 -0.17 -0.04 2.97 2.80 1ag7A14 CYS 14 H 0.00 0.55 0.24 -0.55 8.50 8.75 1ag7A14 CYS 14 HA -0.00 0.06 0.39 -0.75 4.58 4.28 1ag7A14 CYS 14 HB2 -0.00 -0.03 0.07 -0.04 2.97 2.97 1ag7A14 CYS 14 HB3 -0.00 -0.05 0.13 -0.04 2.97 3.01 1ag7A14 MET 15 H -0.01 0.09 0.16 -0.55 8.47 8.17 1ag7A14 MET 15 HA -0.01 0.06 0.45 -0.75 4.52 4.27 1ag7A14 MET 15 HB2 -0.01 0.02 0.17 -0.04 2.15 2.29 1ag7A14 MET 15 HB3 -0.02 -0.00 0.14 -0.04 2.03 2.11 1ag7A14 MET 15 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.56 1ag7A14 MET 15 HG3 -0.02 0.02 0.05 -0.04 2.56 2.57 1ag7A14 MET 15 HE3 -0.05 -0.01 -0.15 -0.04 2.10 1.86 1ag7A14 GLY 16 H -0.02 0.20 0.19 -0.55 8.43 8.26 1ag7A14 GLY 16 HA2 -0.04 -0.04 0.41 -0.51 4.01 3.84 1ag7A14 GLY 16 HA3 -0.01 0.17 0.75 -0.51 4.01 4.42 1ag7A14 LEU 17 H 0.00 0.48 -0.43 -0.55 8.37 7.88 1ag7A14 LEU 17 HA 0.02 0.05 0.84 -0.75 4.35 4.51 1ag7A14 LEU 17 HB2 0.01 0.12 -0.20 -0.04 1.64 1.52 1ag7A14 LEU 17 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.58 1ag7A14 LEU 17 HG 0.00 0.05 -0.19 -0.04 1.64 1.47 1ag7A14 LEU 17 HD13 0.00 -0.02 -0.25 -0.04 0.93 0.62 1ag7A14 LEU 17 HD23 0.01 -0.04 -0.34 -0.04 0.89 0.48 1ag7A14 ARG 18 H 0.01 0.68 0.31 -0.55 8.46 8.91 1ag7A14 ARG 18 HA 0.01 0.12 0.62 -0.75 4.34 4.34 1ag7A14 ARG 18 HB2 0.01 0.03 -0.17 -0.04 1.90 1.74 1ag7A14 ARG 18 HB3 0.02 0.07 -0.06 -0.04 1.80 1.79 1ag7A14 ARG 18 HG2 0.03 -0.08 -0.35 -0.04 1.67 1.24 1ag7A14 ARG 18 HG3 0.02 -0.04 -0.26 -0.04 1.67 1.34 1ag7A14 ARG 18 HD2 0.02 0.01 -0.13 -0.04 3.22 3.08 1ag7A14 ARG 18 HD3 0.02 0.16 -0.35 -0.04 3.22 3.01 1ag7A14 CYS 19 H 0.01 0.18 0.06 -0.55 8.50 8.19 1ag7A14 CYS 19 HA 0.00 0.02 0.42 -0.75 4.58 4.27 1ag7A14 CYS 19 HB2 0.00 -0.03 0.08 -0.04 2.97 2.99 1ag7A14 CYS 19 HB3 0.00 0.03 0.15 -0.04 2.97 3.11 1ag7A14 GLY 20 H 0.00 0.20 0.28 -0.55 8.43 8.37 1ag7A14 GLY 20 HA2 0.00 -0.06 0.46 -0.51 4.01 3.91 1ag7A14 GLY 20 HA3 0.00 0.18 0.36 -0.51 4.01 4.05 1ag7A14 ARG 21 H 0.00 0.09 0.15 -0.55 8.46 8.15 1ag7A14 ARG 21 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 1ag7A14 ARG 21 HB2 0.00 0.01 -0.01 -0.04 1.90 1.85 1ag7A14 ARG 21 HB3 0.00 0.03 0.12 -0.04 1.80 1.91 1ag7A14 ARG 21 HG2 0.00 -0.00 -0.19 -0.04 1.67 1.44 1ag7A14 ARG 21 HG3 0.00 0.07 -0.10 -0.04 1.67 1.60 1ag7A14 ARG 21 HD2 0.00 -0.09 0.06 -0.04 3.22 3.16 1ag7A14 ARG 21 HD3 0.00 0.06 -0.05 -0.04 3.22 3.20 1ag7A14 GLY 22 H 0.00 0.14 0.09 -0.55 8.43 8.11 1ag7A14 GLY 22 HA2 0.00 -0.00 0.51 -0.51 4.01 4.01 1ag7A14 GLY 22 HA3 0.00 0.06 0.44 -0.51 4.01 4.00 1ag7A14 ASN 23 H 0.00 0.76 -0.38 -0.55 8.53 8.37 1ag7A14 ASN 23 HA 0.00 0.07 0.56 -0.75 4.76 4.63 1ag7A14 ASN 23 HB2 0.00 -0.10 -0.42 -0.04 2.88 2.32 1ag7A14 ASN 23 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 1ag7A14 ASN 23 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 1ag7A14 ASN 23 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 1ag7A14 PRO 24 HA 0.00 0.02 0.20 -0.51 4.44 4.15 1ag7A14 PRO 24 HB2 0.00 0.09 -0.02 -0.04 2.28 2.31 1ag7A14 PRO 24 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1ag7A14 PRO 24 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1ag7A14 PRO 24 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1ag7A14 PRO 24 HD2 0.00 0.11 0.37 -0.04 3.68 4.11 1ag7A14 PRO 24 HD3 0.00 0.08 -0.08 -0.04 3.65 3.62 1ag7A14 GLN 25 H 0.00 0.01 -0.18 -0.55 8.47 7.75 1ag7A14 GLN 25 HA 0.00 0.28 0.25 -0.75 4.36 4.13 1ag7A14 GLN 25 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1ag7A14 GLN 25 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1ag7A14 GLN 25 HG2 0.00 0.10 -0.13 -0.04 2.40 2.34 1ag7A14 GLN 25 HG3 0.00 -0.04 0.07 -0.04 2.39 2.39 1ag7A14 GLN 25 HE21 0.00 -0.01 0.01 -0.04 6.97 6.92 1ag7A14 GLN 25 HE22 0.00 0.12 -0.02 -0.04 7.69 7.75 1ag7A14 LYS 26 H 0.00 0.62 0.13 -0.55 8.42 8.62 1ag7A14 LYS 26 HA 0.00 -0.12 0.31 -0.75 4.32 3.76 1ag7A14 LYS 26 HB2 0.00 0.17 -0.16 -0.04 1.87 1.84 1ag7A14 LYS 26 HB3 0.00 -0.01 -0.19 -0.04 1.79 1.56 1ag7A14 LYS 26 HG2 0.00 -0.14 -0.36 -0.04 1.46 0.92 1ag7A14 LYS 26 HG3 0.00 0.14 0.11 -0.04 1.46 1.67 1ag7A14 LYS 26 HD2 0.00 0.13 -0.05 -0.04 1.69 1.73 1ag7A14 LYS 26 HD3 0.00 -0.09 -0.03 -0.04 1.68 1.52 1ag7A14 LYS 26 HE2 0.00 0.15 0.09 -0.04 2.99 3.19 1ag7A14 LYS 26 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1ag7A14 CYS 27 H 0.00 0.30 -0.32 -0.55 8.50 7.94 1ag7A14 CYS 27 HA 0.01 -0.15 0.83 -0.75 4.58 4.50 1ag7A14 CYS 27 HB2 0.00 0.07 -0.11 -0.04 2.97 2.89 1ag7A14 CYS 27 HB3 0.01 0.03 -0.04 -0.04 2.97 2.93 1ag7A14 ILE 28 H 0.01 0.56 0.38 -0.55 8.25 8.64 1ag7A14 ILE 28 HA 0.01 0.13 0.67 -0.75 4.18 4.23 1ag7A14 ILE 28 HB 0.01 -0.05 0.14 -0.04 1.89 1.95 1ag7A14 ILE 28 HG12 0.01 0.01 -0.41 -0.04 1.49 1.06 1ag7A14 ILE 28 HG13 0.01 0.04 -0.08 -0.04 1.21 1.14 1ag7A14 ILE 28 HG23 0.00 0.03 -0.26 -0.04 0.93 0.67 1ag7A14 ILE 28 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.75 1ag7A14 GLY 29 H 0.01 0.19 0.12 -0.55 8.43 8.21 1ag7A14 GLY 29 HA2 0.03 0.16 0.88 -0.51 4.01 4.57 1ag7A14 GLY 29 HA3 0.03 0.03 0.24 -0.51 4.01 3.80 1ag7A14 ALA 30 H 0.06 0.66 0.33 -0.55 8.40 8.89 1ag7A14 ALA 30 HA 0.03 0.11 0.53 -0.75 4.34 4.26 1ag7A14 ALA 30 HB3 0.12 0.00 0.04 -0.04 1.41 1.53 1ag7A14 HIS 31 H 0.19 0.19 0.08 -0.55 8.41 8.32 1ag7A14 HIS 31 HA 0.00 0.20 0.49 -0.75 4.63 4.56 1ag7A14 HIS 31 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 1ag7A14 HIS 31 HB3 0.00 0.02 0.10 -0.04 3.20 3.27 1ag7A14 HIS 31 HD2 0.00 -0.06 -0.14 -0.04 6.97 6.73 1ag7A14 HIS 31 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 1ag7A14 ASP 33 H -0.01 0.09 0.06 -0.55 8.40 7.99 1ag7A14 ASP 33 HA -0.03 -0.03 0.12 -0.75 4.63 3.93 1ag7A14 ASP 33 HB2 -0.00 0.01 0.18 -0.04 2.71 2.86 1ag7A14 ASP 33 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 1ag7A14 VAL 34 H -0.04 0.25 0.11 -0.55 8.24 8.02 1ag7A14 VAL 34 HA -0.02 0.20 0.65 -0.75 4.13 4.20 1ag7A14 VAL 34 HB -0.01 0.10 0.08 -0.04 2.12 2.25 1ag7A14 VAL 34 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.97 1ag7A14 VAL 34 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.72