============================================================================= 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 -4.082 -8.487 6.852 -99.200 -91.000 HIS 34 0.900 4.006 2.070 2.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agtA3 GLY 1 HA2 0.07 -0.07 0.10 -0.51 4.01 3.60 1agtA3 GLY 1 HA3 0.07 -0.09 0.15 -0.51 4.01 3.64 1agtA3 VAL 2 H 0.06 0.23 0.16 -0.55 8.24 8.15 1agtA3 VAL 2 HA 0.06 0.08 0.55 -0.75 4.13 4.07 1agtA3 VAL 2 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1agtA3 VAL 2 HG13 0.03 -0.02 0.03 -0.04 0.97 0.97 1agtA3 VAL 2 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1agtA3 PRO 3 HA -0.55 0.18 0.52 -0.51 4.44 4.08 1agtA3 PRO 3 HB2 -0.23 -0.02 -0.06 -0.04 2.28 1.93 1agtA3 PRO 3 HB3 -0.65 0.03 0.06 -0.04 2.02 1.43 1agtA3 PRO 3 HG2 -0.07 -0.01 0.12 -0.04 2.03 2.03 1agtA3 PRO 3 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 1agtA3 PRO 3 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1agtA3 PRO 3 HD3 0.05 0.21 0.25 -0.04 3.65 4.11 1agtA3 ILE 4 H -0.17 0.55 0.25 -0.55 8.25 8.34 1agtA3 ILE 4 HA -0.06 0.12 0.72 -0.75 4.18 4.21 1agtA3 ILE 4 HB -0.03 -0.00 -0.03 -0.04 1.89 1.78 1agtA3 ILE 4 HG12 -0.02 -0.04 -0.12 -0.04 1.49 1.26 1agtA3 ILE 4 HG13 -0.03 -0.07 -0.19 -0.04 1.21 0.89 1agtA3 ILE 4 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 1agtA3 ILE 4 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 1agtA3 ASN 5 H -0.04 0.17 0.04 -0.55 8.53 8.15 1agtA3 ASN 5 HA -0.03 0.08 0.47 -0.75 4.76 4.53 1agtA3 ASN 5 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 1agtA3 ASN 5 HB3 -0.03 0.02 0.04 -0.04 2.79 2.79 1agtA3 ASN 5 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1agtA3 ASN 5 HD22 -0.01 0.01 0.06 -0.04 7.74 7.75 1agtA3 VAL 6 H -0.02 0.35 0.26 -0.55 8.24 8.28 1agtA3 VAL 6 HA -0.00 0.10 0.67 -0.75 4.13 4.14 1agtA3 VAL 6 HB -0.00 -0.05 -0.05 -0.04 2.12 1.98 1agtA3 VAL 6 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1agtA3 VAL 6 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.61 1agtA3 SER 7 H 0.00 0.13 0.08 -0.55 8.46 8.12 1agtA3 SER 7 HA 0.01 0.33 0.53 -0.75 4.49 4.60 1agtA3 SER 7 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 1agtA3 SER 7 HB3 0.00 -0.01 0.10 -0.04 3.93 3.99 1agtA3 CYS 8 H 0.01 0.33 0.02 -0.55 8.50 8.32 1agtA3 CYS 8 HA 0.01 0.10 0.44 -0.75 4.58 4.38 1agtA3 CYS 8 HB2 0.02 -0.09 -0.10 -0.04 2.97 2.76 1agtA3 CYS 8 HB3 0.02 0.07 -0.09 -0.04 2.97 2.93 1agtA3 THR 9 H 0.01 0.21 0.00 -0.55 8.28 7.96 1agtA3 THR 9 HA 0.01 0.11 0.56 -0.75 4.39 4.32 1agtA3 THR 9 HB 0.01 0.09 0.00 -0.04 4.32 4.38 1agtA3 THR 9 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1agtA3 GLY 10 H 0.01 0.13 -0.11 -0.55 8.43 7.91 1agtA3 GLY 10 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1agtA3 GLY 10 HA3 0.01 0.19 0.73 -0.51 4.01 4.44 1agtA3 SER 11 H 0.01 0.16 0.16 -0.55 8.46 8.24 1agtA3 SER 11 HA 0.02 0.00 0.56 -0.75 4.49 4.33 1agtA3 SER 11 HB2 0.01 0.04 0.19 -0.04 3.95 4.15 1agtA3 SER 11 HB3 0.02 0.04 0.18 -0.04 3.93 4.12 1agtA3 PRO 12 HA 0.03 0.09 0.45 -0.51 4.44 4.51 1agtA3 PRO 12 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 1agtA3 PRO 12 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1agtA3 PRO 12 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1agtA3 PRO 12 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1agtA3 PRO 12 HD2 0.01 0.06 0.06 -0.04 3.68 3.77 1agtA3 PRO 12 HD3 0.01 0.09 0.18 -0.04 3.65 3.88 1agtA3 GLN 13 H 0.02 0.18 -0.57 -0.55 8.47 7.54 1agtA3 GLN 13 HA 0.01 0.07 0.44 -0.75 4.36 4.13 1agtA3 GLN 13 HB2 0.02 0.09 -0.01 -0.04 2.15 2.20 1agtA3 GLN 13 HB3 0.01 0.05 -0.04 -0.04 2.02 2.00 1agtA3 GLN 13 HG2 0.01 0.06 -0.12 -0.04 2.40 2.31 1agtA3 GLN 13 HG3 0.01 -0.20 -0.01 -0.04 2.39 2.15 1agtA3 GLN 13 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1agtA3 GLN 13 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1agtA3 CYS 14 H 0.03 0.31 -0.20 -0.55 8.50 8.09 1agtA3 CYS 14 HA 0.02 0.07 0.36 -0.75 4.58 4.28 1agtA3 CYS 14 HB2 0.04 0.19 -0.21 -0.04 2.97 2.95 1agtA3 CYS 14 HB3 0.04 -0.03 -0.10 -0.04 2.97 2.83 1agtA3 ILE 15 H 0.03 0.26 -0.39 -0.55 8.25 7.60 1agtA3 ILE 15 HA 0.04 0.02 0.31 -0.75 4.18 3.79 1agtA3 ILE 15 HB 0.02 0.07 0.15 -0.04 1.89 2.09 1agtA3 ILE 15 HG12 0.04 0.04 0.12 -0.04 1.49 1.65 1agtA3 ILE 15 HG13 0.04 -0.02 0.10 -0.04 1.21 1.29 1agtA3 ILE 15 HG23 0.02 0.00 -0.04 -0.04 0.93 0.87 1agtA3 ILE 15 HD13 0.08 -0.03 0.05 -0.04 0.88 0.94 1agtA3 LYS 16 H 0.01 0.19 -0.08 -0.55 8.42 7.98 1agtA3 LYS 16 HA -0.00 0.05 0.51 -0.75 4.32 4.12 1agtA3 LYS 16 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1agtA3 LYS 16 HB3 0.00 0.08 0.09 -0.04 1.79 1.92 1agtA3 LYS 16 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.42 1agtA3 LYS 16 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.42 1agtA3 LYS 16 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1agtA3 LYS 16 HD3 -0.00 -0.01 -0.36 -0.04 1.68 1.27 1agtA3 LYS 16 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1agtA3 LYS 16 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1agtA3 PRO 17 HA -0.00 0.03 0.36 -0.51 4.44 4.31 1agtA3 PRO 17 HB2 0.01 0.06 -0.04 -0.04 2.28 2.26 1agtA3 PRO 17 HB3 0.00 0.01 -0.02 -0.04 2.02 1.98 1agtA3 PRO 17 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 1agtA3 PRO 17 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1agtA3 PRO 17 HD2 0.01 0.08 -0.16 -0.04 3.68 3.57 1agtA3 PRO 17 HD3 0.01 0.07 0.08 -0.04 3.65 3.77 1agtA3 CYS 18 H 0.01 0.43 -0.39 -0.55 8.50 8.00 1agtA3 CYS 18 HA 0.00 -0.01 0.38 -0.75 4.58 4.20 1agtA3 CYS 18 HB2 0.01 0.11 -0.12 -0.04 2.97 2.93 1agtA3 CYS 18 HB3 0.01 -0.04 -0.28 -0.04 2.97 2.62 1agtA3 LYS 19 H -0.01 0.43 -0.06 -0.55 8.42 8.23 1agtA3 LYS 19 HA -0.04 0.15 0.52 -0.75 4.32 4.20 1agtA3 LYS 19 HB2 -0.04 0.09 0.16 -0.04 1.87 2.05 1agtA3 LYS 19 HB3 -0.02 -0.00 0.17 -0.04 1.79 1.90 1agtA3 LYS 19 HG2 -0.03 -0.02 -0.11 -0.04 1.46 1.27 1agtA3 LYS 19 HG3 -0.04 0.02 0.07 -0.04 1.46 1.46 1agtA3 LYS 19 HD2 -0.04 0.01 0.02 -0.04 1.69 1.65 1agtA3 LYS 19 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1agtA3 LYS 19 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1agtA3 LYS 19 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1agtA3 ASP 20 H -0.01 0.56 -0.07 -0.55 8.40 8.34 1agtA3 ASP 20 HA -0.01 0.01 0.40 -0.75 4.63 4.27 1agtA3 ASP 20 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1agtA3 ASP 20 HB3 -0.01 0.03 0.03 -0.04 2.70 2.72 1agtA3 ALA 21 H -0.01 0.33 -0.29 -0.55 8.40 7.89 1agtA3 ALA 21 HA -0.01 0.00 0.55 -0.75 4.34 4.13 1agtA3 ALA 21 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 1agtA3 GLY 22 H -0.01 0.37 -0.07 -0.55 8.43 8.17 1agtA3 GLY 22 HA2 -0.02 0.09 0.26 -0.51 4.01 3.83 1agtA3 GLY 22 HA3 -0.01 0.07 0.75 -0.51 4.01 4.31 1agtA3 MET 23 H -0.03 0.38 0.21 -0.55 8.47 8.49 1agtA3 MET 23 HA -0.03 -0.08 0.74 -0.75 4.52 4.40 1agtA3 MET 23 HB2 -0.01 0.05 -0.13 -0.04 2.15 2.02 1agtA3 MET 23 HB3 0.00 0.07 -0.18 -0.04 2.03 1.88 1agtA3 MET 23 HG2 -0.00 -0.06 -0.12 -0.04 2.63 2.41 1agtA3 MET 23 HG3 -0.01 0.00 -0.47 -0.04 2.56 2.05 1agtA3 MET 23 HE3 -0.00 -0.00 -0.11 -0.04 2.10 1.94 1agtA3 ARG 24 H -0.04 0.51 0.18 -0.55 8.46 8.55 1agtA3 ARG 24 HA -0.25 0.07 0.38 -0.75 4.34 3.80 1agtA3 ARG 24 HB2 -0.10 0.03 0.14 -0.04 1.90 1.92 1agtA3 ARG 24 HB3 -0.72 -0.03 0.01 -0.04 1.80 1.01 1agtA3 ARG 24 HG2 -0.16 -0.01 -0.04 -0.04 1.67 1.41 1agtA3 ARG 24 HG3 -0.07 -0.05 -0.09 -0.04 1.67 1.42 1agtA3 ARG 24 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1agtA3 ARG 24 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1agtA3 PHE 25 H 0.03 0.13 0.19 -0.55 8.34 8.14 1agtA3 PHE 25 HA 0.01 0.19 0.68 -0.75 4.62 4.74 1agtA3 PHE 25 HB2 0.01 0.02 0.06 -0.04 3.15 3.21 1agtA3 PHE 25 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 1agtA3 PHE 25 HD2 0.01 0.01 -0.00 -0.04 7.28 7.25 1agtA3 PHE 25 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 1agtA3 PHE 25 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1agtA3 GLY 26 H 0.20 0.14 0.01 -0.55 8.43 8.23 1agtA3 GLY 26 HA2 0.08 0.20 0.60 -0.51 4.01 4.39 1agtA3 GLY 26 HA3 0.07 0.01 -0.08 -0.51 4.01 3.50 1agtA3 LYS 27 H 0.09 0.58 0.06 -0.55 8.42 8.60 1agtA3 LYS 27 HA 0.04 0.05 0.82 -0.75 4.32 4.48 1agtA3 LYS 27 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.78 1agtA3 LYS 27 HB3 0.03 0.15 0.12 -0.04 1.79 2.05 1agtA3 LYS 27 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 1agtA3 LYS 27 HG3 -0.03 -0.00 -0.02 -0.04 1.46 1.37 1agtA3 LYS 27 HD2 -0.00 0.07 -0.30 -0.04 1.69 1.41 1agtA3 LYS 27 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.49 1agtA3 LYS 27 HE2 -0.03 0.05 -0.20 -0.04 2.99 2.76 1agtA3 LYS 27 HE3 -0.08 -0.04 -0.25 -0.04 2.99 2.58 1agtA3 CYS 28 H 0.04 0.11 0.16 -0.55 8.50 8.26 1agtA3 CYS 28 HA 0.10 0.04 0.68 -0.75 4.58 4.65 1agtA3 CYS 28 HB2 0.04 -0.01 -0.03 -0.04 2.97 2.93 1agtA3 CYS 28 HB3 0.03 -0.08 -0.12 -0.04 2.97 2.76 1agtA3 MET 29 H 0.16 0.43 0.19 -0.55 8.47 8.70 1agtA3 MET 29 HA -0.00 0.12 0.65 -0.75 4.52 4.53 1agtA3 MET 29 HB2 0.10 0.15 0.09 -0.04 2.15 2.45 1agtA3 MET 29 HB3 -0.01 -0.14 0.17 -0.04 2.03 2.00 1agtA3 MET 29 HG2 -0.14 -0.02 -0.02 -0.04 2.63 2.41 1agtA3 MET 29 HG3 -0.29 0.07 -0.07 -0.04 2.56 2.23 1agtA3 MET 29 HE3 -0.08 -0.02 0.02 -0.04 2.10 1.97 1agtA3 ASN 30 H 0.02 0.16 0.09 -0.55 8.53 8.25 1agtA3 ASN 30 HA 0.02 -0.00 0.28 -0.75 4.76 4.30 1agtA3 ASN 30 HB2 0.02 0.02 0.19 -0.04 2.88 3.07 1agtA3 ASN 30 HB3 0.01 0.04 0.06 -0.04 2.79 2.87 1agtA3 ASN 30 HD21 0.00 0.01 0.08 -0.04 7.03 7.08 1agtA3 ASN 30 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 1agtA3 ARG 31 H 0.02 0.15 0.25 -0.55 8.46 8.33 1agtA3 ARG 31 HA 0.02 0.05 0.38 -0.75 4.34 4.03 1agtA3 ARG 31 HB2 0.02 0.13 0.02 -0.04 1.90 2.03 1agtA3 ARG 31 HB3 0.01 -0.04 0.24 -0.04 1.80 1.97 1agtA3 ARG 31 HG2 0.01 0.13 0.11 -0.04 1.67 1.88 1agtA3 ARG 31 HG3 0.01 -0.09 -0.06 -0.04 1.67 1.49 1agtA3 ARG 31 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1agtA3 ARG 31 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1agtA3 LYS 32 H 0.05 0.29 -0.65 -0.55 8.42 7.56 1agtA3 LYS 32 HA 0.01 0.19 0.86 -0.75 4.32 4.63 1agtA3 LYS 32 HB2 0.07 -0.06 -0.11 -0.04 1.87 1.73 1agtA3 LYS 32 HB3 -0.01 0.08 -0.09 -0.04 1.79 1.73 1agtA3 LYS 32 HG2 0.02 0.04 -0.42 -0.04 1.46 1.06 1agtA3 LYS 32 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.30 1agtA3 LYS 32 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1agtA3 LYS 32 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1agtA3 LYS 32 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1agtA3 LYS 32 HE3 0.00 0.14 -0.03 -0.04 2.99 3.07 1agtA3 CYS 33 H 0.01 0.37 0.23 -0.55 8.50 8.56 1agtA3 CYS 33 HA 0.07 -0.08 0.32 -0.75 4.58 4.14 1agtA3 CYS 33 HB2 -0.01 0.10 0.11 -0.04 2.97 3.12 1agtA3 CYS 33 HB3 0.02 0.00 -0.12 -0.04 2.97 2.83 1agtA3 HIS 34 H 0.15 0.25 0.08 -0.55 8.41 8.34 1agtA3 HIS 34 HA 0.02 0.12 0.59 -0.75 4.63 4.60 1agtA3 HIS 34 HB2 0.01 0.06 0.16 -0.04 3.26 3.46 1agtA3 HIS 34 HB3 0.02 0.21 -0.17 -0.04 3.20 3.21 1agtA3 HIS 34 HD2 0.01 -0.03 -0.18 -0.04 6.97 6.72 1agtA3 HIS 34 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 1agtA3 CYS 35 H 0.03 0.32 0.03 -0.55 8.50 8.33 1agtA3 CYS 35 HA 0.08 0.17 0.71 -0.75 4.58 4.79 1agtA3 CYS 35 HB2 0.02 0.03 0.01 -0.04 2.97 2.98 1agtA3 CYS 35 HB3 0.03 -0.02 -0.10 -0.04 2.97 2.84 1agtA3 THR 36 H 0.11 0.34 0.18 -0.55 8.28 8.36 1agtA3 THR 36 HA 0.09 0.17 0.59 -0.75 4.39 4.48 1agtA3 THR 36 HB 0.29 -0.31 0.23 -0.04 4.32 4.49 1agtA3 THR 36 HG23 0.17 0.03 -0.02 -0.04 1.22 1.36 1agtA3 PRO 37 HA 0.01 0.02 0.27 -0.51 4.44 4.23 1agtA3 PRO 37 HB2 0.01 0.03 0.01 -0.04 2.28 2.30 1agtA3 PRO 37 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1agtA3 PRO 37 HG2 0.03 0.04 0.13 -0.04 2.03 2.19 1agtA3 PRO 37 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1agtA3 PRO 37 HD2 0.06 0.07 0.26 -0.04 3.68 4.03 1agtA3 PRO 37 HD3 0.05 0.18 0.38 -0.04 3.65 4.21 1agtA3 LYS 38 H -0.00 0.22 0.21 -0.55 8.42 8.29 1agtA3 LYS 38 HA -0.01 0.13 0.41 -0.75 4.32 4.10 1agtA3 LYS 38 HB2 -0.04 -0.08 -0.02 -0.04 1.87 1.69 1agtA3 LYS 38 HB3 -0.02 0.17 0.05 -0.04 1.79 1.95 1agtA3 LYS 38 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1agtA3 LYS 38 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 1agtA3 LYS 38 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1agtA3 LYS 38 HD3 -0.06 0.02 -0.15 -0.04 1.68 1.45 1agtA3 LYS 38 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1agtA3 LYS 38 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85