============================================================================= 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 22.625 -7.324 8.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag7A5 ALA 1 HA 0.00 -0.12 0.22 -0.75 4.34 3.68 1ag7A5 ALA 1 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1ag7A5 CYS 2 H 0.00 -0.02 0.06 -0.55 8.50 8.00 1ag7A5 CYS 2 HA 0.00 0.15 0.42 -0.75 4.58 4.40 1ag7A5 CYS 2 HB2 0.00 -0.04 0.13 -0.04 2.97 3.02 1ag7A5 CYS 2 HB3 0.00 0.00 0.06 -0.04 2.97 3.00 1ag7A5 SER 3 H 0.00 0.28 0.05 -0.55 8.46 8.24 1ag7A5 SER 3 HA 0.00 0.16 0.76 -0.75 4.49 4.66 1ag7A5 SER 3 HB2 0.00 -0.15 -0.14 -0.04 3.95 3.62 1ag7A5 SER 3 HB3 0.00 0.11 -0.07 -0.04 3.93 3.94 1ag7A5 GLY 4 H 0.00 0.15 0.11 -0.55 8.43 8.14 1ag7A5 GLY 4 HA2 0.00 0.13 0.69 -0.51 4.01 4.32 1ag7A5 GLY 4 HA3 0.00 0.07 0.25 -0.51 4.01 3.82 1ag7A5 ARG 5 H 0.00 0.12 0.06 -0.55 8.46 8.09 1ag7A5 ARG 5 HA 0.00 0.18 0.38 -0.75 4.34 4.15 1ag7A5 ARG 5 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 1ag7A5 ARG 5 HB3 0.00 0.04 0.08 -0.04 1.80 1.89 1ag7A5 ARG 5 HG2 0.01 0.05 -0.12 -0.04 1.67 1.56 1ag7A5 ARG 5 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.51 1ag7A5 ARG 5 HD2 0.00 0.10 0.00 -0.04 3.22 3.28 1ag7A5 ARG 5 HD3 0.01 -0.14 0.08 -0.04 3.22 3.12 1ag7A5 GLY 6 H 0.00 0.34 0.38 -0.55 8.43 8.60 1ag7A5 GLY 6 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1ag7A5 GLY 6 HA3 0.00 0.13 0.74 -0.51 4.01 4.38 1ag7A5 SER 7 H 0.00 0.54 0.23 -0.55 8.46 8.68 1ag7A5 SER 7 HA 0.00 0.16 0.88 -0.75 4.49 4.78 1ag7A5 SER 7 HB2 0.00 -0.11 0.18 -0.04 3.95 3.98 1ag7A5 SER 7 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1ag7A5 ARG 8 H 0.00 0.15 0.08 -0.55 8.46 8.14 1ag7A5 ARG 8 HA 0.00 -0.04 0.19 -0.75 4.34 3.74 1ag7A5 ARG 8 HB2 0.00 -0.13 -0.04 -0.04 1.90 1.70 1ag7A5 ARG 8 HB3 0.00 0.36 -0.15 -0.04 1.80 1.97 1ag7A5 ARG 8 HG2 0.00 -0.05 -0.08 -0.04 1.67 1.51 1ag7A5 ARG 8 HG3 0.00 0.03 -0.21 -0.04 1.67 1.44 1ag7A5 ARG 8 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 1ag7A5 ARG 8 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1ag7A5 CYS 9 H 0.00 0.16 -0.05 -0.55 8.50 8.07 1ag7A5 CYS 9 HA 0.00 0.33 0.78 -0.75 4.58 4.94 1ag7A5 CYS 9 HB2 0.00 0.01 -0.87 -0.04 2.97 2.07 1ag7A5 CYS 9 HB3 0.00 -0.03 -0.39 -0.04 2.97 2.52 1ag7A5 GLN 12 H 0.00 0.07 0.04 -0.55 8.47 8.03 1ag7A5 GLN 12 HA 0.00 -0.18 0.21 -0.75 4.36 3.65 1ag7A5 GLN 12 HB2 0.00 0.01 0.05 -0.04 2.15 2.16 1ag7A5 GLN 12 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 1ag7A5 GLN 12 HG2 0.00 0.00 0.04 -0.04 2.40 2.40 1ag7A5 GLN 12 HG3 0.00 -0.07 0.15 -0.04 2.39 2.43 1ag7A5 GLN 12 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1ag7A5 GLN 12 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1ag7A5 CYS 13 H 0.00 0.00 -0.08 -0.55 8.50 7.88 1ag7A5 CYS 13 HA 0.00 0.03 0.42 -0.75 4.58 4.28 1ag7A5 CYS 13 HB2 0.01 0.10 -0.36 -0.04 2.97 2.67 1ag7A5 CYS 13 HB3 0.00 0.05 -0.12 -0.04 2.97 2.87 1ag7A5 CYS 14 H 0.00 0.59 0.29 -0.55 8.50 8.83 1ag7A5 CYS 14 HA 0.00 0.05 0.38 -0.75 4.58 4.26 1ag7A5 CYS 14 HB2 0.00 -0.00 0.05 -0.04 2.97 2.98 1ag7A5 CYS 14 HB3 0.00 -0.07 0.14 -0.04 2.97 3.00 1ag7A5 MET 15 H 0.00 0.09 0.16 -0.55 8.47 8.17 1ag7A5 MET 15 HA 0.00 0.06 0.46 -0.75 4.52 4.29 1ag7A5 MET 15 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1ag7A5 MET 15 HB3 -0.00 -0.00 0.15 -0.04 2.03 2.13 1ag7A5 MET 15 HG2 -0.01 0.00 -0.06 -0.04 2.63 2.53 1ag7A5 MET 15 HG3 -0.00 -0.03 0.05 -0.04 2.56 2.53 1ag7A5 MET 15 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1ag7A5 GLY 16 H 0.01 0.19 0.20 -0.55 8.43 8.28 1ag7A5 GLY 16 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 1ag7A5 GLY 16 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 1ag7A5 LEU 17 H 0.01 0.45 -0.52 -0.55 8.37 7.76 1ag7A5 LEU 17 HA 0.02 0.08 0.87 -0.75 4.35 4.56 1ag7A5 LEU 17 HB2 0.01 0.09 -0.18 -0.04 1.64 1.51 1ag7A5 LEU 17 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.59 1ag7A5 LEU 17 HG 0.01 0.03 -0.19 -0.04 1.64 1.44 1ag7A5 LEU 17 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.65 1ag7A5 LEU 17 HD23 0.01 -0.04 -0.35 -0.04 0.89 0.47 1ag7A5 ARG 18 H 0.01 0.67 0.31 -0.55 8.46 8.89 1ag7A5 ARG 18 HA 0.01 0.12 0.64 -0.75 4.34 4.35 1ag7A5 ARG 18 HB2 0.01 0.04 -0.14 -0.04 1.90 1.77 1ag7A5 ARG 18 HB3 0.01 0.06 -0.06 -0.04 1.80 1.77 1ag7A5 ARG 18 HG2 0.01 -0.07 -0.33 -0.04 1.67 1.25 1ag7A5 ARG 18 HG3 0.01 -0.02 -0.25 -0.04 1.67 1.37 1ag7A5 ARG 18 HD2 0.01 0.01 -0.13 -0.04 3.22 3.07 1ag7A5 ARG 18 HD3 0.01 0.14 -0.32 -0.04 3.22 3.01 1ag7A5 CYS 19 H 0.00 0.16 0.07 -0.55 8.50 8.19 1ag7A5 CYS 19 HA 0.00 0.03 0.39 -0.75 4.58 4.25 1ag7A5 CYS 19 HB2 0.00 -0.03 0.07 -0.04 2.97 2.96 1ag7A5 CYS 19 HB3 0.00 0.03 0.13 -0.04 2.97 3.10 1ag7A5 GLY 20 H 0.00 0.25 0.14 -0.55 8.43 8.28 1ag7A5 GLY 20 HA2 0.00 -0.00 0.59 -0.51 4.01 4.09 1ag7A5 GLY 20 HA3 0.00 0.17 0.39 -0.51 4.01 4.06 1ag7A5 ARG 21 H 0.00 0.11 0.18 -0.55 8.46 8.20 1ag7A5 ARG 21 HA 0.00 0.01 0.36 -0.75 4.34 3.95 1ag7A5 ARG 21 HB2 0.00 -0.00 0.12 -0.04 1.90 1.97 1ag7A5 ARG 21 HB3 0.00 0.02 0.15 -0.04 1.80 1.93 1ag7A5 ARG 21 HG2 0.00 0.04 -0.30 -0.04 1.67 1.37 1ag7A5 ARG 21 HG3 0.00 0.00 -0.02 -0.04 1.67 1.62 1ag7A5 ARG 21 HD2 0.00 0.02 0.08 -0.04 3.22 3.28 1ag7A5 ARG 21 HD3 0.00 -0.07 0.06 -0.04 3.22 3.17 1ag7A5 GLY 22 H 0.00 0.20 0.22 -0.55 8.43 8.30 1ag7A5 GLY 22 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 1ag7A5 GLY 22 HA3 0.00 0.20 0.46 -0.51 4.01 4.16 1ag7A5 ASN 23 H 0.00 0.27 -0.16 -0.55 8.53 8.09 1ag7A5 ASN 23 HA 0.00 -0.06 0.52 -0.75 4.76 4.46 1ag7A5 ASN 23 HB2 0.00 -0.05 -0.32 -0.04 2.88 2.47 1ag7A5 ASN 23 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 1ag7A5 ASN 23 HD21 0.00 0.01 -0.02 -0.04 7.03 6.97 1ag7A5 ASN 23 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1ag7A5 PRO 24 HA 0.00 -0.01 0.35 -0.51 4.44 4.28 1ag7A5 PRO 24 HB2 0.00 0.14 0.00 -0.04 2.28 2.38 1ag7A5 PRO 24 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1ag7A5 PRO 24 HG2 0.00 0.07 0.12 -0.04 2.03 2.17 1ag7A5 PRO 24 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1ag7A5 PRO 24 HD2 0.00 0.11 0.38 -0.04 3.68 4.13 1ag7A5 PRO 24 HD3 0.00 0.08 0.17 -0.04 3.65 3.86 1ag7A5 GLN 25 H 0.00 0.06 -0.03 -0.55 8.47 7.96 1ag7A5 GLN 25 HA 0.00 0.06 0.03 -0.75 4.36 3.70 1ag7A5 GLN 25 HB2 0.00 -0.12 0.00 -0.04 2.15 1.99 1ag7A5 GLN 25 HB3 0.00 0.13 -0.02 -0.04 2.02 2.09 1ag7A5 GLN 25 HG2 0.00 -0.22 0.11 -0.04 2.40 2.25 1ag7A5 GLN 25 HG3 0.00 0.09 0.03 -0.04 2.39 2.47 1ag7A5 GLN 25 HE21 0.00 0.07 0.10 -0.04 6.97 7.10 1ag7A5 GLN 25 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 1ag7A5 LYS 26 H 0.00 0.69 0.08 -0.55 8.42 8.63 1ag7A5 LYS 26 HA 0.00 -0.00 0.13 -0.75 4.32 3.70 1ag7A5 LYS 26 HB2 0.00 0.18 -0.37 -0.04 1.87 1.63 1ag7A5 LYS 26 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.64 1ag7A5 LYS 26 HG2 0.00 0.08 -0.19 -0.04 1.46 1.31 1ag7A5 LYS 26 HG3 0.00 0.14 -0.22 -0.04 1.46 1.34 1ag7A5 LYS 26 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 1ag7A5 LYS 26 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1ag7A5 LYS 26 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1ag7A5 LYS 26 HE3 0.00 0.13 0.00 -0.04 2.99 3.08 1ag7A5 CYS 27 H 0.00 0.59 -0.00 -0.55 8.50 8.54 1ag7A5 CYS 27 HA 0.00 -0.06 0.75 -0.75 4.58 4.52 1ag7A5 CYS 27 HB2 0.00 0.03 -0.06 -0.04 2.97 2.90 1ag7A5 CYS 27 HB3 0.00 0.01 -0.05 -0.04 2.97 2.90 1ag7A5 ILE 28 H 0.01 0.55 0.39 -0.55 8.25 8.64 1ag7A5 ILE 28 HA 0.01 0.12 0.71 -0.75 4.18 4.26 1ag7A5 ILE 28 HB 0.00 -0.07 0.17 -0.04 1.89 1.96 1ag7A5 ILE 28 HG12 0.01 -0.05 -0.33 -0.04 1.49 1.08 1ag7A5 ILE 28 HG13 0.00 0.04 -0.07 -0.04 1.21 1.15 1ag7A5 ILE 28 HG23 0.00 0.03 -0.21 -0.04 0.93 0.72 1ag7A5 ILE 28 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 1ag7A5 GLY 29 H 0.01 0.19 0.14 -0.55 8.43 8.22 1ag7A5 GLY 29 HA2 0.02 0.19 0.92 -0.51 4.01 4.63 1ag7A5 GLY 29 HA3 0.02 0.02 0.25 -0.51 4.01 3.80 1ag7A5 ALA 30 H 0.03 0.71 0.34 -0.55 8.40 8.94 1ag7A5 ALA 30 HA 0.01 0.09 0.50 -0.75 4.34 4.19 1ag7A5 ALA 30 HB3 0.04 0.01 0.04 -0.04 1.41 1.45 1ag7A5 HIS 31 H 0.11 0.14 0.01 -0.55 8.41 8.13 1ag7A5 HIS 31 HA 0.00 0.22 0.56 -0.75 4.63 4.66 1ag7A5 HIS 31 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 1ag7A5 HIS 31 HB3 0.00 0.01 0.11 -0.04 3.20 3.27 1ag7A5 HIS 31 HD2 0.00 -0.01 0.04 -0.04 6.97 6.95 1ag7A5 HIS 31 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1ag7A5 ASP 33 H -0.05 0.09 -0.06 -0.55 8.40 7.84 1ag7A5 ASP 33 HA -0.03 -0.01 0.19 -0.75 4.63 4.02 1ag7A5 ASP 33 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.60 1ag7A5 ASP 33 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.68 1ag7A5 VAL 34 H -0.01 0.23 0.03 -0.55 8.24 7.93 1ag7A5 VAL 34 HA -0.01 0.24 0.66 -0.75 4.13 4.27 1ag7A5 VAL 34 HB -0.00 0.02 -0.15 -0.04 2.12 1.94 1ag7A5 VAL 34 HG13 0.00 0.00 0.01 -0.04 0.97 0.95 1ag7A5 VAL 34 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95