============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 25 1.000 -4.783 -8.123 6.815 -99.200 -91.000 HIS 34 0.900 4.098 2.024 2.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agtA8 GLY 1 HA2 0.08 -0.04 0.13 -0.51 4.01 3.66 1agtA8 GLY 1 HA3 0.13 -0.04 -0.02 -0.51 4.01 3.56 1agtA8 VAL 2 H 0.11 0.07 0.05 -0.55 8.24 7.93 1agtA8 VAL 2 HA 0.04 0.19 0.77 -0.75 4.13 4.38 1agtA8 VAL 2 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 1agtA8 VAL 2 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 1agtA8 VAL 2 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1agtA8 PRO 3 HA -0.61 0.24 0.45 -0.51 4.44 4.00 1agtA8 PRO 3 HB2 -0.16 -0.01 0.01 -0.04 2.28 2.08 1agtA8 PRO 3 HB3 -0.42 0.02 0.03 -0.04 2.02 1.61 1agtA8 PRO 3 HG2 -0.05 0.00 0.13 -0.04 2.03 2.07 1agtA8 PRO 3 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1agtA8 PRO 3 HD2 -0.01 0.09 0.17 -0.04 3.68 3.90 1agtA8 PRO 3 HD3 0.06 0.19 0.03 -0.04 3.65 3.89 1agtA8 ILE 4 H -0.17 0.47 0.37 -0.55 8.25 8.37 1agtA8 ILE 4 HA -0.05 0.12 0.79 -0.75 4.18 4.28 1agtA8 ILE 4 HB -0.03 -0.01 -0.02 -0.04 1.89 1.79 1agtA8 ILE 4 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.39 1agtA8 ILE 4 HG13 -0.04 -0.07 -0.13 -0.04 1.21 0.93 1agtA8 ILE 4 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 1agtA8 ILE 4 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 1agtA8 ASN 5 H -0.03 0.16 0.06 -0.55 8.53 8.17 1agtA8 ASN 5 HA -0.03 0.08 0.44 -0.75 4.76 4.50 1agtA8 ASN 5 HB2 -0.01 0.01 0.06 -0.04 2.88 2.89 1agtA8 ASN 5 HB3 -0.02 0.04 0.05 -0.04 2.79 2.81 1agtA8 ASN 5 HD21 -0.02 0.03 0.09 -0.04 7.03 7.08 1agtA8 ASN 5 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1agtA8 VAL 6 H -0.02 0.39 0.25 -0.55 8.24 8.31 1agtA8 VAL 6 HA -0.01 0.09 0.66 -0.75 4.13 4.12 1agtA8 VAL 6 HB -0.01 -0.05 -0.03 -0.04 2.12 1.98 1agtA8 VAL 6 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 1agtA8 VAL 6 HG23 -0.01 -0.00 -0.28 -0.04 0.95 0.62 1agtA8 SER 7 H -0.00 0.14 0.07 -0.55 8.46 8.12 1agtA8 SER 7 HA 0.01 0.36 0.59 -0.75 4.49 4.69 1agtA8 SER 7 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 1agtA8 SER 7 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 1agtA8 CYS 8 H 0.01 0.31 -0.02 -0.55 8.50 8.26 1agtA8 CYS 8 HA 0.01 0.10 0.45 -0.75 4.58 4.38 1agtA8 CYS 8 HB2 0.02 -0.06 -0.06 -0.04 2.97 2.83 1agtA8 CYS 8 HB3 0.02 0.00 -0.02 -0.04 2.97 2.94 1agtA8 THR 9 H 0.01 0.18 0.08 -0.55 8.28 8.00 1agtA8 THR 9 HA 0.01 0.15 0.55 -0.75 4.39 4.34 1agtA8 THR 9 HB 0.01 0.08 -0.01 -0.04 4.32 4.36 1agtA8 THR 9 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1agtA8 GLY 10 H 0.01 0.11 -0.09 -0.55 8.43 7.91 1agtA8 GLY 10 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 1agtA8 GLY 10 HA3 0.01 0.20 0.65 -0.51 4.01 4.36 1agtA8 SER 11 H 0.01 0.17 0.17 -0.55 8.46 8.27 1agtA8 SER 11 HA 0.02 -0.01 0.55 -0.75 4.49 4.30 1agtA8 SER 11 HB2 0.01 0.05 0.19 -0.04 3.95 4.15 1agtA8 SER 11 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 1agtA8 PRO 12 HA 0.03 0.08 0.42 -0.51 4.44 4.46 1agtA8 PRO 12 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 1agtA8 PRO 12 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1agtA8 PRO 12 HG2 0.01 0.08 0.06 -0.04 2.03 2.13 1agtA8 PRO 12 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1agtA8 PRO 12 HD2 0.01 0.06 0.00 -0.04 3.68 3.72 1agtA8 PRO 12 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1agtA8 GLN 13 H 0.02 0.17 -0.53 -0.55 8.47 7.58 1agtA8 GLN 13 HA 0.01 0.08 0.43 -0.75 4.36 4.13 1agtA8 GLN 13 HB2 0.02 0.11 0.04 -0.04 2.15 2.27 1agtA8 GLN 13 HB3 0.01 0.06 -0.07 -0.04 2.02 1.98 1agtA8 GLN 13 HG2 0.01 -0.14 0.01 -0.04 2.40 2.24 1agtA8 GLN 13 HG3 0.01 0.06 0.01 -0.04 2.39 2.42 1agtA8 GLN 13 HE21 0.01 -0.07 -0.45 -0.04 6.97 6.42 1agtA8 GLN 13 HE22 0.01 0.03 -0.13 -0.04 7.69 7.56 1agtA8 CYS 14 H 0.03 0.29 -0.15 -0.55 8.50 8.12 1agtA8 CYS 14 HA 0.02 0.07 0.36 -0.75 4.58 4.28 1agtA8 CYS 14 HB2 0.04 0.22 -0.15 -0.04 2.97 3.05 1agtA8 CYS 14 HB3 0.04 -0.06 -0.08 -0.04 2.97 2.83 1agtA8 ILE 15 H 0.03 0.26 -0.37 -0.55 8.25 7.62 1agtA8 ILE 15 HA 0.05 -0.02 0.32 -0.75 4.18 3.77 1agtA8 ILE 15 HB 0.03 0.07 0.12 -0.04 1.89 2.07 1agtA8 ILE 15 HG12 0.04 0.05 0.12 -0.04 1.49 1.66 1agtA8 ILE 15 HG13 0.05 -0.01 0.09 -0.04 1.21 1.29 1agtA8 ILE 15 HG23 0.04 0.00 -0.03 -0.04 0.93 0.91 1agtA8 ILE 15 HD13 0.09 -0.03 0.05 -0.04 0.88 0.95 1agtA8 LYS 16 H 0.01 0.20 -0.11 -0.55 8.42 7.97 1agtA8 LYS 16 HA 0.00 0.05 0.49 -0.75 4.32 4.11 1agtA8 LYS 16 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 1agtA8 LYS 16 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1agtA8 LYS 16 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1agtA8 LYS 16 HG3 0.00 0.00 0.02 -0.04 1.46 1.45 1agtA8 LYS 16 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1agtA8 LYS 16 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1agtA8 LYS 16 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1agtA8 LYS 16 HE3 0.01 -0.05 -0.23 -0.04 2.99 2.68 1agtA8 PRO 17 HA -0.00 0.05 0.35 -0.51 4.44 4.33 1agtA8 PRO 17 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1agtA8 PRO 17 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1agtA8 PRO 17 HG2 0.00 0.05 -0.00 -0.04 2.03 2.04 1agtA8 PRO 17 HG3 0.00 0.02 0.01 -0.04 2.03 2.03 1agtA8 PRO 17 HD2 0.01 0.09 -0.11 -0.04 3.68 3.63 1agtA8 PRO 17 HD3 0.01 0.09 0.09 -0.04 3.65 3.79 1agtA8 CYS 18 H 0.01 0.46 -0.30 -0.55 8.50 8.12 1agtA8 CYS 18 HA -0.00 0.01 0.38 -0.75 4.58 4.22 1agtA8 CYS 18 HB2 0.02 0.08 -0.17 -0.04 2.97 2.86 1agtA8 CYS 18 HB3 0.01 -0.03 -0.25 -0.04 2.97 2.66 1agtA8 LYS 19 H -0.01 0.43 -0.12 -0.55 8.42 8.17 1agtA8 LYS 19 HA -0.04 0.16 0.50 -0.75 4.32 4.19 1agtA8 LYS 19 HB2 -0.03 0.07 0.13 -0.04 1.87 2.00 1agtA8 LYS 19 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 1agtA8 LYS 19 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.26 1agtA8 LYS 19 HG3 -0.05 0.03 0.07 -0.04 1.46 1.47 1agtA8 LYS 19 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 1agtA8 LYS 19 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1agtA8 LYS 19 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1agtA8 LYS 19 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1agtA8 ASP 20 H -0.01 0.53 -0.09 -0.55 8.40 8.28 1agtA8 ASP 20 HA -0.01 0.02 0.41 -0.75 4.63 4.29 1agtA8 ASP 20 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 1agtA8 ASP 20 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1agtA8 ALA 21 H -0.01 0.31 -0.29 -0.55 8.40 7.87 1agtA8 ALA 21 HA -0.01 0.01 0.53 -0.75 4.34 4.11 1agtA8 ALA 21 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 1agtA8 GLY 22 H -0.02 0.32 -0.10 -0.55 8.43 8.09 1agtA8 GLY 22 HA2 -0.02 0.11 0.24 -0.51 4.01 3.83 1agtA8 GLY 22 HA3 -0.02 0.08 0.76 -0.51 4.01 4.32 1agtA8 MET 23 H -0.03 0.34 0.21 -0.55 8.47 8.45 1agtA8 MET 23 HA -0.04 -0.01 0.71 -0.75 4.52 4.43 1agtA8 MET 23 HB2 -0.01 0.05 -0.13 -0.04 2.15 2.01 1agtA8 MET 23 HB3 -0.01 0.02 -0.15 -0.04 2.03 1.86 1agtA8 MET 23 HG2 -0.01 -0.03 -0.10 -0.04 2.63 2.45 1agtA8 MET 23 HG3 -0.01 0.02 -0.46 -0.04 2.56 2.07 1agtA8 MET 23 HE3 -0.00 0.01 -0.11 -0.04 2.10 1.96 1agtA8 ARG 24 H -0.07 0.49 0.20 -0.55 8.46 8.53 1agtA8 ARG 24 HA -0.31 0.07 0.37 -0.75 4.34 3.73 1agtA8 ARG 24 HB2 -0.15 0.00 0.13 -0.04 1.90 1.85 1agtA8 ARG 24 HB3 -0.76 -0.04 -0.01 -0.04 1.80 0.95 1agtA8 ARG 24 HG2 -0.15 -0.03 -0.06 -0.04 1.67 1.39 1agtA8 ARG 24 HG3 -0.07 -0.00 -0.20 -0.04 1.67 1.36 1agtA8 ARG 24 HD2 0.05 0.02 -0.10 -0.04 3.22 3.15 1agtA8 ARG 24 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.05 1agtA8 PHE 25 H -0.00 0.16 0.19 -0.55 8.34 8.14 1agtA8 PHE 25 HA 0.01 0.21 0.78 -0.75 4.62 4.86 1agtA8 PHE 25 HB2 0.01 -0.01 0.00 -0.04 3.15 3.12 1agtA8 PHE 25 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 1agtA8 PHE 25 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.22 1agtA8 PHE 25 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1agtA8 PHE 25 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 1agtA8 GLY 26 H 0.19 0.18 0.00 -0.55 8.43 8.26 1agtA8 GLY 26 HA2 0.08 0.17 0.63 -0.51 4.01 4.37 1agtA8 GLY 26 HA3 0.07 -0.02 -0.11 -0.51 4.01 3.44 1agtA8 LYS 27 H 0.10 0.52 0.03 -0.55 8.42 8.51 1agtA8 LYS 27 HA 0.04 0.06 0.77 -0.75 4.32 4.43 1agtA8 LYS 27 HB2 0.06 0.14 0.14 -0.04 1.87 2.17 1agtA8 LYS 27 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1agtA8 LYS 27 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.33 1agtA8 LYS 27 HG3 0.06 -0.13 -0.20 -0.04 1.46 1.15 1agtA8 LYS 27 HD2 -0.12 -0.02 -0.05 -0.04 1.69 1.46 1agtA8 LYS 27 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1agtA8 LYS 27 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 1agtA8 LYS 27 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1agtA8 CYS 28 H 0.04 0.12 0.16 -0.55 8.50 8.27 1agtA8 CYS 28 HA 0.10 0.03 0.62 -0.75 4.58 4.57 1agtA8 CYS 28 HB2 0.04 -0.02 -0.04 -0.04 2.97 2.92 1agtA8 CYS 28 HB3 0.03 -0.08 -0.13 -0.04 2.97 2.76 1agtA8 MET 29 H 0.15 0.43 0.24 -0.55 8.47 8.75 1agtA8 MET 29 HA 0.00 0.12 0.63 -0.75 4.52 4.52 1agtA8 MET 29 HB2 0.10 0.14 0.09 -0.04 2.15 2.44 1agtA8 MET 29 HB3 -0.02 -0.13 0.17 -0.04 2.03 2.01 1agtA8 MET 29 HG2 -0.12 -0.01 -0.02 -0.04 2.63 2.44 1agtA8 MET 29 HG3 -0.19 0.06 -0.04 -0.04 2.56 2.34 1agtA8 MET 29 HE3 -0.10 -0.02 0.01 -0.04 2.10 1.95 1agtA8 ASN 30 H 0.02 0.16 0.09 -0.55 8.53 8.25 1agtA8 ASN 30 HA 0.02 0.01 0.29 -0.75 4.76 4.33 1agtA8 ASN 30 HB2 0.02 0.02 0.19 -0.04 2.88 3.06 1agtA8 ASN 30 HB3 0.01 0.04 0.06 -0.04 2.79 2.87 1agtA8 ASN 30 HD21 0.00 0.00 0.08 -0.04 7.03 7.08 1agtA8 ASN 30 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 1agtA8 ARG 31 H 0.02 0.17 0.26 -0.55 8.46 8.36 1agtA8 ARG 31 HA 0.02 0.04 0.38 -0.75 4.34 4.02 1agtA8 ARG 31 HB2 0.01 0.10 0.04 -0.04 1.90 2.02 1agtA8 ARG 31 HB3 0.01 -0.05 0.26 -0.04 1.80 1.98 1agtA8 ARG 31 HG2 0.01 0.21 0.14 -0.04 1.67 1.99 1agtA8 ARG 31 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.51 1agtA8 ARG 31 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1agtA8 ARG 31 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1agtA8 LYS 32 H 0.05 0.30 -0.63 -0.55 8.42 7.59 1agtA8 LYS 32 HA 0.01 0.21 0.86 -0.75 4.32 4.65 1agtA8 LYS 32 HB2 0.10 -0.08 -0.14 -0.04 1.87 1.71 1agtA8 LYS 32 HB3 -0.00 0.07 -0.12 -0.04 1.79 1.71 1agtA8 LYS 32 HG2 0.01 0.02 -0.09 -0.04 1.46 1.35 1agtA8 LYS 32 HG3 0.03 0.07 -0.38 -0.04 1.46 1.14 1agtA8 LYS 32 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1agtA8 LYS 32 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.58 1agtA8 LYS 32 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 1agtA8 LYS 32 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1agtA8 CYS 33 H -0.00 0.40 0.22 -0.55 8.50 8.56 1agtA8 CYS 33 HA 0.06 -0.07 0.35 -0.75 4.58 4.15 1agtA8 CYS 33 HB2 -0.02 0.10 0.13 -0.04 2.97 3.14 1agtA8 CYS 33 HB3 0.00 -0.01 -0.09 -0.04 2.97 2.83 1agtA8 HIS 34 H 0.14 0.27 0.12 -0.55 8.41 8.40 1agtA8 HIS 34 HA 0.02 0.22 0.69 -0.75 4.63 4.79 1agtA8 HIS 34 HB2 0.01 0.12 0.20 -0.04 3.26 3.56 1agtA8 HIS 34 HB3 0.02 0.07 -0.01 -0.04 3.20 3.23 1agtA8 HIS 34 HD2 0.01 0.01 -0.18 -0.04 6.97 6.77 1agtA8 HIS 34 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 1agtA8 CYS 35 H 0.02 0.48 0.18 -0.55 8.50 8.63 1agtA8 CYS 35 HA 0.07 0.20 0.70 -0.75 4.58 4.79 1agtA8 CYS 35 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1agtA8 CYS 35 HB3 0.02 -0.00 -0.05 -0.04 2.97 2.90 1agtA8 THR 36 H 0.10 0.41 0.26 -0.55 8.28 8.50 1agtA8 THR 36 HA 0.08 0.21 0.63 -0.75 4.39 4.56 1agtA8 THR 36 HB 0.26 -0.25 0.24 -0.04 4.32 4.52 1agtA8 THR 36 HG23 0.17 0.04 -0.03 -0.04 1.22 1.36 1agtA8 PRO 37 HA 0.00 0.00 0.29 -0.51 4.44 4.23 1agtA8 PRO 37 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1agtA8 PRO 37 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1agtA8 PRO 37 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 1agtA8 PRO 37 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 1agtA8 PRO 37 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 1agtA8 PRO 37 HD3 0.05 0.34 0.20 -0.04 3.65 4.19 1agtA8 LYS 38 H -0.01 0.19 0.16 -0.55 8.42 8.20 1agtA8 LYS 38 HA -0.01 0.18 0.59 -0.75 4.32 4.32 1agtA8 LYS 38 HB2 -0.03 0.01 0.05 -0.04 1.87 1.85 1agtA8 LYS 38 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.66 1agtA8 LYS 38 HG2 -0.03 0.14 0.09 -0.04 1.46 1.62 1agtA8 LYS 38 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1agtA8 LYS 38 HD2 -0.03 0.05 -0.09 -0.04 1.69 1.59 1agtA8 LYS 38 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.52 1agtA8 LYS 38 HE2 -0.08 -0.05 -0.20 -0.04 2.99 2.62 1agtA8 LYS 38 HE3 -0.06 -0.00 -0.43 -0.04 2.99 2.46