============================================================================= 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 -4.534 -8.381 6.856 -99.200 -91.000 HIS 34 0.900 4.181 1.825 2.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agtA12 GLY 1 HA2 0.16 -0.09 -0.04 -0.51 4.01 3.54 1agtA12 GLY 1 HA3 0.18 -0.07 0.11 -0.51 4.01 3.72 1agtA12 VAL 2 H 0.05 0.30 0.12 -0.55 8.24 8.15 1agtA12 VAL 2 HA -0.02 0.19 0.77 -0.75 4.13 4.31 1agtA12 VAL 2 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 1agtA12 VAL 2 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1agtA12 VAL 2 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 1agtA12 PRO 3 HA -0.61 0.24 0.46 -0.51 4.44 4.02 1agtA12 PRO 3 HB2 -0.15 -0.01 0.02 -0.04 2.28 2.10 1agtA12 PRO 3 HB3 -0.46 0.01 0.02 -0.04 2.02 1.55 1agtA12 PRO 3 HG2 -0.08 -0.00 0.14 -0.04 2.03 2.05 1agtA12 PRO 3 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1agtA12 PRO 3 HD2 -0.06 0.08 0.22 -0.04 3.68 3.88 1agtA12 PRO 3 HD3 -0.08 0.25 0.09 -0.04 3.65 3.86 1agtA12 ILE 4 H -0.15 0.47 0.35 -0.55 8.25 8.37 1agtA12 ILE 4 HA -0.05 0.12 0.77 -0.75 4.18 4.27 1agtA12 ILE 4 HB -0.03 -0.01 -0.03 -0.04 1.89 1.78 1agtA12 ILE 4 HG12 -0.04 0.04 -0.03 -0.04 1.49 1.43 1agtA12 ILE 4 HG13 -0.02 -0.08 -0.14 -0.04 1.21 0.92 1agtA12 ILE 4 HG23 -0.04 0.04 -0.12 -0.04 0.93 0.77 1agtA12 ILE 4 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 1agtA12 ASN 5 H -0.03 0.17 0.06 -0.55 8.53 8.18 1agtA12 ASN 5 HA -0.02 0.08 0.44 -0.75 4.76 4.50 1agtA12 ASN 5 HB2 -0.01 0.00 0.06 -0.04 2.88 2.89 1agtA12 ASN 5 HB3 -0.01 0.04 0.05 -0.04 2.79 2.82 1agtA12 ASN 5 HD21 -0.02 0.03 0.09 -0.04 7.03 7.08 1agtA12 ASN 5 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1agtA12 VAL 6 H -0.01 0.37 0.25 -0.55 8.24 8.30 1agtA12 VAL 6 HA 0.00 0.10 0.68 -0.75 4.13 4.15 1agtA12 VAL 6 HB 0.00 -0.06 -0.02 -0.04 2.12 2.00 1agtA12 VAL 6 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1agtA12 VAL 6 HG23 -0.00 -0.00 -0.30 -0.04 0.95 0.60 1agtA12 SER 7 H 0.00 0.14 0.07 -0.55 8.46 8.13 1agtA12 SER 7 HA 0.01 0.33 0.57 -0.75 4.49 4.65 1agtA12 SER 7 HB2 0.01 0.06 0.06 -0.04 3.95 4.03 1agtA12 SER 7 HB3 0.01 -0.01 0.10 -0.04 3.93 3.98 1agtA12 CYS 8 H 0.02 0.37 0.06 -0.55 8.50 8.40 1agtA12 CYS 8 HA 0.01 0.07 0.36 -0.75 4.58 4.27 1agtA12 CYS 8 HB2 0.02 -0.08 -0.10 -0.04 2.97 2.77 1agtA12 CYS 8 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1agtA12 THR 9 H 0.01 0.20 0.00 -0.55 8.28 7.95 1agtA12 THR 9 HA 0.01 0.10 0.52 -0.75 4.39 4.27 1agtA12 THR 9 HB 0.01 0.10 0.02 -0.04 4.32 4.41 1agtA12 THR 9 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1agtA12 GLY 10 H 0.01 0.13 -0.10 -0.55 8.43 7.92 1agtA12 GLY 10 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1agtA12 GLY 10 HA3 0.01 0.19 0.72 -0.51 4.01 4.42 1agtA12 SER 11 H 0.01 0.16 0.16 -0.55 8.46 8.25 1agtA12 SER 11 HA 0.02 -0.01 0.55 -0.75 4.49 4.30 1agtA12 SER 11 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 1agtA12 SER 11 HB3 0.01 0.04 0.17 -0.04 3.93 4.12 1agtA12 PRO 12 HA 0.03 0.09 0.45 -0.51 4.44 4.49 1agtA12 PRO 12 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 1agtA12 PRO 12 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1agtA12 PRO 12 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1agtA12 PRO 12 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 1agtA12 PRO 12 HD2 0.01 0.07 0.05 -0.04 3.68 3.77 1agtA12 PRO 12 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 1agtA12 GLN 13 H 0.02 0.18 -0.55 -0.55 8.47 7.57 1agtA12 GLN 13 HA 0.01 0.07 0.45 -0.75 4.36 4.14 1agtA12 GLN 13 HB2 0.02 0.09 -0.01 -0.04 2.15 2.20 1agtA12 GLN 13 HB3 0.01 0.05 -0.06 -0.04 2.02 1.98 1agtA12 GLN 13 HG2 0.01 0.07 -0.08 -0.04 2.40 2.36 1agtA12 GLN 13 HG3 0.01 -0.20 0.01 -0.04 2.39 2.17 1agtA12 GLN 13 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1agtA12 GLN 13 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1agtA12 CYS 14 H 0.03 0.31 -0.21 -0.55 8.50 8.08 1agtA12 CYS 14 HA 0.02 0.07 0.36 -0.75 4.58 4.28 1agtA12 CYS 14 HB2 0.04 0.21 -0.22 -0.04 2.97 2.96 1agtA12 CYS 14 HB3 0.04 -0.06 -0.11 -0.04 2.97 2.81 1agtA12 ILE 15 H 0.03 0.27 -0.38 -0.55 8.25 7.62 1agtA12 ILE 15 HA 0.04 -0.01 0.33 -0.75 4.18 3.79 1agtA12 ILE 15 HB 0.03 0.08 0.15 -0.04 1.89 2.11 1agtA12 ILE 15 HG12 0.04 0.04 0.13 -0.04 1.49 1.66 1agtA12 ILE 15 HG13 0.04 -0.02 0.10 -0.04 1.21 1.30 1agtA12 ILE 15 HG23 0.03 0.00 -0.05 -0.04 0.93 0.88 1agtA12 ILE 15 HD13 0.09 -0.04 0.06 -0.04 0.88 0.95 1agtA12 LYS 16 H 0.01 0.19 -0.07 -0.55 8.42 8.00 1agtA12 LYS 16 HA 0.00 0.05 0.46 -0.75 4.32 4.07 1agtA12 LYS 16 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 1agtA12 LYS 16 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 1agtA12 LYS 16 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 1agtA12 LYS 16 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1agtA12 LYS 16 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1agtA12 LYS 16 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1agtA12 LYS 16 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1agtA12 LYS 16 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1agtA12 PRO 17 HA -0.00 0.05 0.37 -0.51 4.44 4.34 1agtA12 PRO 17 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1agtA12 PRO 17 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 1agtA12 PRO 17 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 1agtA12 PRO 17 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 1agtA12 PRO 17 HD2 0.01 0.08 -0.18 -0.04 3.68 3.55 1agtA12 PRO 17 HD3 0.01 0.08 0.07 -0.04 3.65 3.77 1agtA12 CYS 18 H 0.01 0.43 -0.32 -0.55 8.50 8.07 1agtA12 CYS 18 HA -0.00 0.01 0.39 -0.75 4.58 4.23 1agtA12 CYS 18 HB2 0.02 0.10 -0.11 -0.04 2.97 2.94 1agtA12 CYS 18 HB3 0.01 -0.02 -0.20 -0.04 2.97 2.72 1agtA12 LYS 19 H -0.01 0.46 -0.09 -0.55 8.42 8.23 1agtA12 LYS 19 HA -0.04 0.13 0.48 -0.75 4.32 4.13 1agtA12 LYS 19 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 1agtA12 LYS 19 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1agtA12 LYS 19 HG2 -0.03 0.06 0.03 -0.04 1.46 1.48 1agtA12 LYS 19 HG3 -0.02 -0.09 -0.01 -0.04 1.46 1.29 1agtA12 LYS 19 HD2 -0.05 -0.07 0.04 -0.04 1.69 1.56 1agtA12 LYS 19 HD3 -0.08 0.22 0.08 -0.04 1.68 1.85 1agtA12 LYS 19 HE2 -0.10 0.08 0.07 -0.04 2.99 2.99 1agtA12 LYS 19 HE3 -0.05 -0.11 0.03 -0.04 2.99 2.82 1agtA12 ASP 20 H -0.01 0.52 -0.09 -0.55 8.40 8.28 1agtA12 ASP 20 HA -0.01 0.01 0.40 -0.75 4.63 4.28 1agtA12 ASP 20 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 1agtA12 ASP 20 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1agtA12 ALA 21 H -0.01 0.32 -0.29 -0.55 8.40 7.87 1agtA12 ALA 21 HA -0.01 0.00 0.53 -0.75 4.34 4.11 1agtA12 ALA 21 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1agtA12 GLY 22 H -0.02 0.33 -0.09 -0.55 8.43 8.10 1agtA12 GLY 22 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 1agtA12 GLY 22 HA3 -0.02 0.10 0.76 -0.51 4.01 4.34 1agtA12 MET 23 H -0.03 0.30 0.20 -0.55 8.47 8.39 1agtA12 MET 23 HA -0.03 -0.01 0.77 -0.75 4.52 4.49 1agtA12 MET 23 HB2 -0.01 -0.02 -0.16 -0.04 2.15 1.92 1agtA12 MET 23 HB3 -0.01 0.04 -0.10 -0.04 2.03 1.92 1agtA12 MET 23 HG2 -0.01 0.00 -0.34 -0.04 2.63 2.24 1agtA12 MET 23 HG3 -0.00 -0.05 -0.15 -0.04 2.56 2.32 1agtA12 MET 23 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.95 1agtA12 ARG 24 H -0.06 0.55 0.19 -0.55 8.46 8.58 1agtA12 ARG 24 HA -0.29 0.08 0.47 -0.75 4.34 3.85 1agtA12 ARG 24 HB2 -0.12 0.00 0.08 -0.04 1.90 1.82 1agtA12 ARG 24 HB3 -0.65 -0.05 -0.02 -0.04 1.80 1.04 1agtA12 ARG 24 HG2 -0.13 -0.04 -0.08 -0.04 1.67 1.38 1agtA12 ARG 24 HG3 -0.06 0.05 -0.30 -0.04 1.67 1.31 1agtA12 ARG 24 HD2 0.05 0.02 -0.07 -0.04 3.22 3.17 1agtA12 ARG 24 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1agtA12 PHE 25 H 0.01 0.19 0.19 -0.55 8.34 8.18 1agtA12 PHE 25 HA 0.01 0.20 0.77 -0.75 4.62 4.85 1agtA12 PHE 25 HB2 0.01 -0.01 0.02 -0.04 3.15 3.13 1agtA12 PHE 25 HB3 0.01 -0.04 0.01 -0.04 3.06 3.00 1agtA12 PHE 25 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1agtA12 PHE 25 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1agtA12 PHE 25 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1agtA12 GLY 26 H 0.20 0.17 0.00 -0.55 8.43 8.26 1agtA12 GLY 26 HA2 0.08 0.16 0.64 -0.51 4.01 4.38 1agtA12 GLY 26 HA3 0.07 0.05 -0.10 -0.51 4.01 3.51 1agtA12 LYS 27 H 0.09 0.53 0.06 -0.55 8.42 8.55 1agtA12 LYS 27 HA 0.04 0.07 0.82 -0.75 4.32 4.49 1agtA12 LYS 27 HB2 0.05 0.11 0.12 -0.04 1.87 2.10 1agtA12 LYS 27 HB3 0.01 0.02 -0.00 -0.04 1.79 1.77 1agtA12 LYS 27 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1agtA12 LYS 27 HG3 0.03 -0.12 -0.25 -0.04 1.46 1.09 1agtA12 LYS 27 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.58 1agtA12 LYS 27 HD3 -0.14 -0.00 -0.05 -0.04 1.68 1.45 1agtA12 LYS 27 HE2 -0.00 -0.07 -0.06 -0.04 2.99 2.82 1agtA12 LYS 27 HE3 0.02 0.06 -0.04 -0.04 2.99 2.99 1agtA12 CYS 28 H 0.03 0.12 0.16 -0.55 8.50 8.25 1agtA12 CYS 28 HA 0.08 -0.03 0.55 -0.75 4.58 4.43 1agtA12 CYS 28 HB2 0.04 -0.01 -0.03 -0.04 2.97 2.93 1agtA12 CYS 28 HB3 0.03 -0.07 -0.11 -0.04 2.97 2.78 1agtA12 MET 29 H 0.12 0.36 0.22 -0.55 8.47 8.62 1agtA12 MET 29 HA -0.03 0.12 0.64 -0.75 4.52 4.50 1agtA12 MET 29 HB2 0.03 0.16 0.08 -0.04 2.15 2.38 1agtA12 MET 29 HB3 -0.07 -0.12 0.15 -0.04 2.03 1.95 1agtA12 MET 29 HG2 -0.30 0.04 -0.04 -0.04 2.63 2.29 1agtA12 MET 29 HG3 -0.60 0.03 -0.01 -0.04 2.56 1.95 1agtA12 MET 29 HE3 -0.10 -0.01 0.02 -0.04 2.10 1.97 1agtA12 ASN 30 H -0.00 0.15 0.09 -0.55 8.53 8.22 1agtA12 ASN 30 HA 0.01 -0.00 0.29 -0.75 4.76 4.30 1agtA12 ASN 30 HB2 0.01 0.02 0.19 -0.04 2.88 3.06 1agtA12 ASN 30 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1agtA12 ASN 30 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1agtA12 ASN 30 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 1agtA12 ARG 31 H 0.02 0.15 0.24 -0.55 8.46 8.32 1agtA12 ARG 31 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1agtA12 ARG 31 HB2 0.02 0.15 0.07 -0.04 1.90 2.10 1agtA12 ARG 31 HB3 0.01 -0.03 0.21 -0.04 1.80 1.95 1agtA12 ARG 31 HG2 0.01 -0.09 -0.16 -0.04 1.67 1.39 1agtA12 ARG 31 HG3 0.01 0.01 -0.04 -0.04 1.67 1.62 1agtA12 ARG 31 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 1agtA12 ARG 31 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 1agtA12 LYS 32 H 0.05 0.30 -0.61 -0.55 8.42 7.60 1agtA12 LYS 32 HA 0.03 0.26 0.86 -0.75 4.32 4.72 1agtA12 LYS 32 HB2 0.08 -0.03 -0.13 -0.04 1.87 1.74 1agtA12 LYS 32 HB3 0.02 0.10 -0.09 -0.04 1.79 1.78 1agtA12 LYS 32 HG2 0.03 0.01 -0.40 -0.04 1.46 1.06 1agtA12 LYS 32 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.29 1agtA12 LYS 32 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1agtA12 LYS 32 HD3 0.01 0.13 -0.03 -0.04 1.68 1.75 1agtA12 LYS 32 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 1agtA12 LYS 32 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1agtA12 CYS 33 H 0.02 0.36 0.21 -0.55 8.50 8.55 1agtA12 CYS 33 HA 0.07 -0.09 0.30 -0.75 4.58 4.10 1agtA12 CYS 33 HB2 -0.00 0.08 0.11 -0.04 2.97 3.12 1agtA12 CYS 33 HB3 0.02 0.01 -0.11 -0.04 2.97 2.85 1agtA12 HIS 34 H 0.15 0.26 0.12 -0.55 8.41 8.39 1agtA12 HIS 34 HA 0.02 0.24 0.64 -0.75 4.63 4.78 1agtA12 HIS 34 HB2 0.01 0.10 0.18 -0.04 3.26 3.51 1agtA12 HIS 34 HB3 0.02 -0.01 -0.04 -0.04 3.20 3.12 1agtA12 HIS 34 HD2 0.01 0.05 -0.29 -0.04 6.97 6.69 1agtA12 HIS 34 HE1 0.01 0.02 -0.08 -0.04 7.75 7.65 1agtA12 CYS 35 H 0.00 0.47 0.16 -0.55 8.50 8.59 1agtA12 CYS 35 HA 0.07 0.18 0.73 -0.75 4.58 4.81 1agtA12 CYS 35 HB2 0.01 0.02 0.07 -0.04 2.97 3.03 1agtA12 CYS 35 HB3 0.02 0.03 -0.03 -0.04 2.97 2.95 1agtA12 THR 36 H 0.11 0.34 0.23 -0.55 8.28 8.41 1agtA12 THR 36 HA 0.09 0.30 0.67 -0.75 4.39 4.69 1agtA12 THR 36 HB 0.28 -0.24 0.22 -0.04 4.32 4.54 1agtA12 THR 36 HG23 0.18 0.04 -0.02 -0.04 1.22 1.37 1agtA12 PRO 37 HA 0.01 0.03 0.26 -0.51 4.44 4.23 1agtA12 PRO 37 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 1agtA12 PRO 37 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1agtA12 PRO 37 HG2 0.02 -0.02 0.07 -0.04 2.03 2.07 1agtA12 PRO 37 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1agtA12 PRO 37 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 1agtA12 PRO 37 HD3 0.04 0.36 0.25 -0.04 3.65 4.26 1agtA12 LYS 38 H -0.01 0.29 0.18 -0.55 8.42 8.33 1agtA12 LYS 38 HA -0.02 0.17 0.55 -0.75 4.32 4.28 1agtA12 LYS 38 HB2 -0.06 -0.10 -0.18 -0.04 1.87 1.49 1agtA12 LYS 38 HB3 -0.03 0.22 -0.05 -0.04 1.79 1.89 1agtA12 LYS 38 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 1agtA12 LYS 38 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1agtA12 LYS 38 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 1agtA12 LYS 38 HD3 -0.09 0.02 -0.22 -0.04 1.68 1.35 1agtA12 LYS 38 HE2 -0.04 0.00 -0.35 -0.04 2.99 2.56 1agtA12 LYS 38 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.80