============================================================================= 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 22.173 -6.312 9.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag7A18 ALA 1 HA 0.00 -0.15 0.24 -0.75 4.34 3.67 1ag7A18 ALA 1 HB3 0.00 -0.01 0.05 -0.04 1.41 1.40 1ag7A18 CYS 2 H 0.00 -0.03 0.08 -0.55 8.50 8.00 1ag7A18 CYS 2 HA 0.00 0.11 0.38 -0.75 4.58 4.32 1ag7A18 CYS 2 HB2 0.00 -0.01 0.15 -0.04 2.97 3.07 1ag7A18 CYS 2 HB3 0.00 -0.04 0.08 -0.04 2.97 2.97 1ag7A18 SER 3 H 0.00 0.35 0.10 -0.55 8.46 8.36 1ag7A18 SER 3 HA 0.00 0.18 0.71 -0.75 4.49 4.63 1ag7A18 SER 3 HB2 0.00 -0.09 -0.11 -0.04 3.95 3.71 1ag7A18 SER 3 HB3 0.00 0.12 0.02 -0.04 3.93 4.03 1ag7A18 GLY 4 H 0.00 0.17 0.19 -0.55 8.43 8.25 1ag7A18 GLY 4 HA2 0.00 0.15 0.77 -0.51 4.01 4.43 1ag7A18 GLY 4 HA3 0.00 0.07 0.23 -0.51 4.01 3.80 1ag7A18 ARG 5 H 0.00 0.15 0.04 -0.55 8.46 8.10 1ag7A18 ARG 5 HA 0.00 0.21 0.33 -0.75 4.34 4.14 1ag7A18 ARG 5 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 1ag7A18 ARG 5 HB3 0.00 0.01 0.18 -0.04 1.80 1.95 1ag7A18 ARG 5 HG2 0.00 0.27 0.07 -0.04 1.67 1.97 1ag7A18 ARG 5 HG3 0.01 -0.17 -0.04 -0.04 1.67 1.43 1ag7A18 ARG 5 HD2 0.00 0.03 0.01 -0.04 3.22 3.23 1ag7A18 ARG 5 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.17 1ag7A18 GLY 6 H 0.00 0.22 0.51 -0.55 8.43 8.62 1ag7A18 GLY 6 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 1ag7A18 GLY 6 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 1ag7A18 SER 7 H 0.00 0.43 0.40 -0.55 8.46 8.75 1ag7A18 SER 7 HA 0.00 0.17 0.86 -0.75 4.49 4.77 1ag7A18 SER 7 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1ag7A18 SER 7 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 1ag7A18 ARG 8 H 0.00 0.24 0.06 -0.55 8.46 8.22 1ag7A18 ARG 8 HA 0.00 -0.06 0.18 -0.75 4.34 3.71 1ag7A18 ARG 8 HB2 0.00 -0.07 -0.09 -0.04 1.90 1.69 1ag7A18 ARG 8 HB3 0.00 0.35 -0.48 -0.04 1.80 1.63 1ag7A18 ARG 8 HG2 0.00 0.07 -0.05 -0.04 1.67 1.65 1ag7A18 ARG 8 HG3 0.00 -0.00 -0.29 -0.04 1.67 1.34 1ag7A18 ARG 8 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1ag7A18 ARG 8 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1ag7A18 CYS 9 H 0.00 0.18 -0.06 -0.55 8.50 8.07 1ag7A18 CYS 9 HA 0.00 0.31 0.25 -0.75 4.58 4.39 1ag7A18 CYS 9 HB2 0.00 0.04 -0.37 -0.04 2.97 2.61 1ag7A18 CYS 9 HB3 0.00 -0.04 -0.46 -0.04 2.97 2.43 1ag7A18 GLN 12 H 0.00 0.09 0.02 -0.55 8.47 8.04 1ag7A18 GLN 12 HA 0.00 -0.15 0.31 -0.75 4.36 3.77 1ag7A18 GLN 12 HB2 0.00 0.05 -0.04 -0.04 2.15 2.12 1ag7A18 GLN 12 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1ag7A18 GLN 12 HG2 0.00 -0.03 0.06 -0.04 2.40 2.40 1ag7A18 GLN 12 HG3 0.00 0.01 -0.08 -0.04 2.39 2.28 1ag7A18 GLN 12 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1ag7A18 GLN 12 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1ag7A18 CYS 13 H 0.00 0.01 -0.06 -0.55 8.50 7.91 1ag7A18 CYS 13 HA 0.00 0.00 0.38 -0.75 4.58 4.21 1ag7A18 CYS 13 HB2 0.01 0.07 -0.32 -0.04 2.97 2.68 1ag7A18 CYS 13 HB3 0.00 0.04 -0.16 -0.04 2.97 2.82 1ag7A18 CYS 14 H 0.00 0.53 0.25 -0.55 8.50 8.73 1ag7A18 CYS 14 HA 0.00 0.02 0.38 -0.75 4.58 4.23 1ag7A18 CYS 14 HB2 0.00 -0.01 0.08 -0.04 2.97 2.99 1ag7A18 CYS 14 HB3 0.00 -0.08 0.15 -0.04 2.97 3.00 1ag7A18 MET 15 H -0.00 0.09 0.16 -0.55 8.47 8.17 1ag7A18 MET 15 HA 0.00 0.05 0.44 -0.75 4.52 4.25 1ag7A18 MET 15 HB2 -0.00 0.02 0.18 -0.04 2.15 2.30 1ag7A18 MET 15 HB3 -0.01 0.01 0.13 -0.04 2.03 2.12 1ag7A18 MET 15 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.55 1ag7A18 MET 15 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.52 1ag7A18 MET 15 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1ag7A18 GLY 16 H 0.01 0.17 0.19 -0.55 8.43 8.26 1ag7A18 GLY 16 HA2 0.02 -0.04 0.42 -0.51 4.01 3.91 1ag7A18 GLY 16 HA3 0.01 0.17 0.69 -0.51 4.01 4.37 1ag7A18 LEU 17 H 0.01 0.49 -0.47 -0.55 8.37 7.86 1ag7A18 LEU 17 HA 0.02 0.04 0.84 -0.75 4.35 4.49 1ag7A18 LEU 17 HB2 0.01 0.12 -0.22 -0.04 1.64 1.51 1ag7A18 LEU 17 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 1ag7A18 LEU 17 HG 0.01 0.08 -0.21 -0.04 1.64 1.47 1ag7A18 LEU 17 HD13 0.01 -0.04 -0.26 -0.04 0.93 0.59 1ag7A18 LEU 17 HD23 0.01 -0.04 -0.33 -0.04 0.89 0.49 1ag7A18 ARG 18 H 0.01 0.67 0.28 -0.55 8.46 8.88 1ag7A18 ARG 18 HA 0.01 0.11 0.63 -0.75 4.34 4.33 1ag7A18 ARG 18 HB2 0.01 0.05 -0.17 -0.04 1.90 1.74 1ag7A18 ARG 18 HB3 0.01 0.07 -0.06 -0.04 1.80 1.78 1ag7A18 ARG 18 HG2 0.01 -0.09 -0.37 -0.04 1.67 1.19 1ag7A18 ARG 18 HG3 0.01 -0.04 -0.28 -0.04 1.67 1.32 1ag7A18 ARG 18 HD2 0.01 0.02 -0.13 -0.04 3.22 3.08 1ag7A18 ARG 18 HD3 0.01 0.13 -0.39 -0.04 3.22 2.93 1ag7A18 CYS 19 H 0.00 0.18 0.06 -0.55 8.50 8.19 1ag7A18 CYS 19 HA 0.00 0.02 0.38 -0.75 4.58 4.24 1ag7A18 CYS 19 HB2 0.00 -0.03 0.07 -0.04 2.97 2.97 1ag7A18 CYS 19 HB3 0.00 0.04 0.15 -0.04 2.97 3.13 1ag7A18 GLY 20 H 0.00 0.23 0.21 -0.55 8.43 8.33 1ag7A18 GLY 20 HA2 0.00 0.02 0.53 -0.51 4.01 4.05 1ag7A18 GLY 20 HA3 0.00 0.13 0.37 -0.51 4.01 4.00 1ag7A18 ARG 21 H 0.00 0.15 0.20 -0.55 8.46 8.26 1ag7A18 ARG 21 HA 0.00 -0.03 0.44 -0.75 4.34 3.99 1ag7A18 ARG 21 HB2 0.00 0.02 0.14 -0.04 1.90 2.03 1ag7A18 ARG 21 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 1ag7A18 ARG 21 HG2 0.00 0.07 0.01 -0.04 1.67 1.71 1ag7A18 ARG 21 HG3 0.00 -0.03 0.09 -0.04 1.67 1.70 1ag7A18 ARG 21 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1ag7A18 ARG 21 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1ag7A18 GLY 22 H 0.00 0.16 0.21 -0.55 8.43 8.25 1ag7A18 GLY 22 HA2 0.00 0.09 0.30 -0.51 4.01 3.89 1ag7A18 GLY 22 HA3 0.00 0.11 0.23 -0.51 4.01 3.85 1ag7A18 ASN 23 H 0.00 0.28 -0.20 -0.55 8.53 8.07 1ag7A18 ASN 23 HA 0.00 -0.05 0.55 -0.75 4.76 4.50 1ag7A18 ASN 23 HB2 0.00 -0.03 -0.29 -0.04 2.88 2.51 1ag7A18 ASN 23 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 1ag7A18 ASN 23 HD21 0.00 0.35 0.31 -0.04 7.03 7.65 1ag7A18 ASN 23 HD22 0.00 -0.04 0.09 -0.04 7.74 7.74 1ag7A18 PRO 24 HA 0.00 -0.00 0.35 -0.51 4.44 4.28 1ag7A18 PRO 24 HB2 0.00 0.14 0.00 -0.04 2.28 2.38 1ag7A18 PRO 24 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 1ag7A18 PRO 24 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 1ag7A18 PRO 24 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1ag7A18 PRO 24 HD2 0.00 0.10 0.38 -0.04 3.68 4.12 1ag7A18 PRO 24 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 1ag7A18 GLN 25 H 0.00 0.09 -0.03 -0.55 8.47 7.98 1ag7A18 GLN 25 HA 0.00 0.04 0.20 -0.75 4.36 3.85 1ag7A18 GLN 25 HB2 0.00 -0.07 -0.01 -0.04 2.15 2.03 1ag7A18 GLN 25 HB3 0.00 0.12 0.03 -0.04 2.02 2.13 1ag7A18 GLN 25 HG2 0.00 -0.18 0.18 -0.04 2.40 2.36 1ag7A18 GLN 25 HG3 0.00 0.17 0.07 -0.04 2.39 2.60 1ag7A18 GLN 25 HE21 0.00 0.06 0.10 -0.04 6.97 7.09 1ag7A18 GLN 25 HE22 0.00 0.02 0.05 -0.04 7.69 7.71 1ag7A18 LYS 26 H 0.00 0.71 0.14 -0.55 8.42 8.73 1ag7A18 LYS 26 HA 0.00 -0.09 0.26 -0.75 4.32 3.74 1ag7A18 LYS 26 HB2 0.00 0.02 -0.27 -0.04 1.87 1.57 1ag7A18 LYS 26 HB3 0.00 0.03 -0.21 -0.04 1.79 1.57 1ag7A18 LYS 26 HG2 0.00 -0.14 -0.50 -0.04 1.46 0.77 1ag7A18 LYS 26 HG3 0.00 0.22 -0.01 -0.04 1.46 1.64 1ag7A18 LYS 26 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.49 1ag7A18 LYS 26 HD3 0.00 0.09 0.01 -0.04 1.68 1.74 1ag7A18 LYS 26 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1ag7A18 LYS 26 HE3 0.00 0.03 -0.04 -0.04 2.99 2.95 1ag7A18 CYS 27 H 0.00 0.30 -0.39 -0.55 8.50 7.87 1ag7A18 CYS 27 HA 0.00 -0.13 0.76 -0.75 4.58 4.46 1ag7A18 CYS 27 HB2 0.00 0.05 -0.08 -0.04 2.97 2.90 1ag7A18 CYS 27 HB3 0.01 0.02 -0.06 -0.04 2.97 2.90 1ag7A18 ILE 28 H 0.01 0.56 0.37 -0.55 8.25 8.64 1ag7A18 ILE 28 HA 0.01 0.14 0.68 -0.75 4.18 4.25 1ag7A18 ILE 28 HB 0.00 -0.11 0.16 -0.04 1.89 1.91 1ag7A18 ILE 28 HG12 0.01 -0.04 -0.33 -0.04 1.49 1.09 1ag7A18 ILE 28 HG13 0.00 0.02 -0.06 -0.04 1.21 1.14 1ag7A18 ILE 28 HG23 0.00 0.04 -0.21 -0.04 0.93 0.73 1ag7A18 ILE 28 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1ag7A18 GLY 29 H 0.01 0.16 0.12 -0.55 8.43 8.18 1ag7A18 GLY 29 HA2 0.02 0.19 0.90 -0.51 4.01 4.61 1ag7A18 GLY 29 HA3 0.02 0.04 0.21 -0.51 4.01 3.77 1ag7A18 ALA 30 H 0.04 0.67 0.33 -0.55 8.40 8.89 1ag7A18 ALA 30 HA 0.01 0.10 0.62 -0.75 4.34 4.31 1ag7A18 ALA 30 HB3 0.03 0.02 -0.01 -0.04 1.41 1.42 1ag7A18 HIS 31 H 0.11 0.23 0.13 -0.55 8.41 8.33 1ag7A18 HIS 31 HA 0.00 0.21 0.54 -0.75 4.63 4.62 1ag7A18 HIS 31 HB2 0.00 -0.01 0.10 -0.04 3.26 3.31 1ag7A18 HIS 31 HB3 0.00 0.01 0.14 -0.04 3.20 3.31 1ag7A18 HIS 31 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 1ag7A18 HIS 31 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1ag7A18 ASP 33 H 0.01 0.09 -0.03 -0.55 8.40 7.92 1ag7A18 ASP 33 HA -0.01 -0.01 0.12 -0.75 4.63 3.98 1ag7A18 ASP 33 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 1ag7A18 ASP 33 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1ag7A18 VAL 34 H -0.01 0.18 0.06 -0.55 8.24 7.92 1ag7A18 VAL 34 HA -0.00 0.21 0.60 -0.75 4.13 4.19 1ag7A18 VAL 34 HB 0.00 0.03 0.09 -0.04 2.12 2.21 1ag7A18 VAL 34 HG13 -0.00 0.01 0.04 -0.04 0.97 0.98 1ag7A18 VAL 34 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.70