============================================================================= 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 -4.031 -8.065 7.288 -99.200 -91.000 HIS 34 0.900 4.059 2.102 2.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agtA4 GLY 1 HA2 0.14 0.00 0.04 -0.51 4.01 3.68 1agtA4 GLY 1 HA3 0.13 -0.08 0.11 -0.51 4.01 3.66 1agtA4 VAL 2 H 0.09 0.48 0.15 -0.55 8.24 8.41 1agtA4 VAL 2 HA 0.04 0.18 0.72 -0.75 4.13 4.31 1agtA4 VAL 2 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 1agtA4 VAL 2 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1agtA4 VAL 2 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1agtA4 PRO 3 HA -0.53 0.24 0.45 -0.51 4.44 4.09 1agtA4 PRO 3 HB2 -0.14 -0.02 0.02 -0.04 2.28 2.09 1agtA4 PRO 3 HB3 -0.34 0.02 0.03 -0.04 2.02 1.68 1agtA4 PRO 3 HG2 -0.04 -0.01 0.14 -0.04 2.03 2.08 1agtA4 PRO 3 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1agtA4 PRO 3 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1agtA4 PRO 3 HD3 0.07 0.31 0.18 -0.04 3.65 4.17 1agtA4 ILE 4 H -0.16 0.42 0.31 -0.55 8.25 8.26 1agtA4 ILE 4 HA -0.05 0.13 0.77 -0.75 4.18 4.28 1agtA4 ILE 4 HB -0.03 -0.01 -0.04 -0.04 1.89 1.78 1agtA4 ILE 4 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.35 1agtA4 ILE 4 HG13 -0.04 -0.07 -0.16 -0.04 1.21 0.90 1agtA4 ILE 4 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.78 1agtA4 ILE 4 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 1agtA4 ASN 5 H -0.03 0.17 0.05 -0.55 8.53 8.17 1agtA4 ASN 5 HA -0.03 0.09 0.44 -0.75 4.76 4.50 1agtA4 ASN 5 HB2 -0.02 0.00 0.06 -0.04 2.88 2.89 1agtA4 ASN 5 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 1agtA4 ASN 5 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 1agtA4 ASN 5 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1agtA4 VAL 6 H -0.03 0.42 0.22 -0.55 8.24 8.30 1agtA4 VAL 6 HA -0.01 0.09 0.65 -0.75 4.13 4.11 1agtA4 VAL 6 HB -0.01 -0.05 -0.06 -0.04 2.12 1.96 1agtA4 VAL 6 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1agtA4 VAL 6 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.61 1agtA4 SER 7 H -0.00 0.14 0.06 -0.55 8.46 8.12 1agtA4 SER 7 HA 0.00 0.34 0.61 -0.75 4.49 4.69 1agtA4 SER 7 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 1agtA4 SER 7 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 1agtA4 CYS 8 H 0.01 0.32 -0.04 -0.55 8.50 8.24 1agtA4 CYS 8 HA 0.01 0.09 0.41 -0.75 4.58 4.34 1agtA4 CYS 8 HB2 0.02 -0.07 -0.07 -0.04 2.97 2.81 1agtA4 CYS 8 HB3 0.02 0.01 -0.03 -0.04 2.97 2.92 1agtA4 THR 9 H 0.01 0.18 0.07 -0.55 8.28 7.99 1agtA4 THR 9 HA 0.01 0.15 0.57 -0.75 4.39 4.36 1agtA4 THR 9 HB 0.00 0.08 -0.02 -0.04 4.32 4.35 1agtA4 THR 9 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 1agtA4 GLY 10 H 0.01 0.12 -0.10 -0.55 8.43 7.91 1agtA4 GLY 10 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1agtA4 GLY 10 HA3 0.01 0.20 0.66 -0.51 4.01 4.36 1agtA4 SER 11 H 0.00 0.17 0.16 -0.55 8.46 8.25 1agtA4 SER 11 HA 0.02 0.00 0.55 -0.75 4.49 4.30 1agtA4 SER 11 HB2 -0.00 0.05 0.18 -0.04 3.95 4.14 1agtA4 SER 11 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 1agtA4 PRO 12 HA 0.02 0.09 0.42 -0.51 4.44 4.46 1agtA4 PRO 12 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 1agtA4 PRO 12 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1agtA4 PRO 12 HG2 0.00 0.08 0.06 -0.04 2.03 2.12 1agtA4 PRO 12 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1agtA4 PRO 12 HD2 0.01 0.07 0.01 -0.04 3.68 3.73 1agtA4 PRO 12 HD3 0.00 0.08 0.17 -0.04 3.65 3.87 1agtA4 GLN 13 H 0.01 0.16 -0.53 -0.55 8.47 7.56 1agtA4 GLN 13 HA 0.01 0.07 0.39 -0.75 4.36 4.08 1agtA4 GLN 13 HB2 0.01 0.11 0.01 -0.04 2.15 2.25 1agtA4 GLN 13 HB3 0.01 0.06 -0.10 -0.04 2.02 1.96 1agtA4 GLN 13 HG2 0.01 -0.16 0.01 -0.04 2.40 2.22 1agtA4 GLN 13 HG3 0.01 0.06 -0.00 -0.04 2.39 2.42 1agtA4 GLN 13 HE21 0.01 -0.06 -0.46 -0.04 6.97 6.42 1agtA4 GLN 13 HE22 0.01 0.03 -0.14 -0.04 7.69 7.55 1agtA4 CYS 14 H 0.02 0.29 -0.20 -0.55 8.50 8.06 1agtA4 CYS 14 HA 0.02 0.07 0.37 -0.75 4.58 4.28 1agtA4 CYS 14 HB2 0.04 0.22 -0.26 -0.04 2.97 2.93 1agtA4 CYS 14 HB3 0.03 -0.05 -0.13 -0.04 2.97 2.78 1agtA4 ILE 15 H 0.03 0.26 -0.34 -0.55 8.25 7.64 1agtA4 ILE 15 HA 0.05 0.01 0.32 -0.75 4.18 3.81 1agtA4 ILE 15 HB 0.03 0.08 0.17 -0.04 1.89 2.12 1agtA4 ILE 15 HG12 0.03 0.04 0.12 -0.04 1.49 1.65 1agtA4 ILE 15 HG13 0.03 -0.03 0.09 -0.04 1.21 1.26 1agtA4 ILE 15 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 1agtA4 ILE 15 HD13 0.07 -0.04 0.05 -0.04 0.88 0.92 1agtA4 LYS 16 H 0.02 0.18 -0.05 -0.55 8.42 8.01 1agtA4 LYS 16 HA 0.01 0.06 0.49 -0.75 4.32 4.13 1agtA4 LYS 16 HB2 0.01 0.07 0.10 -0.04 1.87 2.00 1agtA4 LYS 16 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1agtA4 LYS 16 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 1agtA4 LYS 16 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1agtA4 LYS 16 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1agtA4 LYS 16 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1agtA4 LYS 16 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1agtA4 LYS 16 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1agtA4 PRO 17 HA 0.00 0.05 0.40 -0.51 4.44 4.38 1agtA4 PRO 17 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1agtA4 PRO 17 HB3 -0.00 0.02 -0.01 -0.04 2.02 2.00 1agtA4 PRO 17 HG2 0.00 0.09 0.01 -0.04 2.03 2.10 1agtA4 PRO 17 HG3 0.00 0.01 0.01 -0.04 2.03 2.02 1agtA4 PRO 17 HD2 0.01 0.08 -0.19 -0.04 3.68 3.54 1agtA4 PRO 17 HD3 0.01 0.07 0.07 -0.04 3.65 3.75 1agtA4 CYS 18 H 0.01 0.43 -0.31 -0.55 8.50 8.09 1agtA4 CYS 18 HA 0.00 -0.01 0.40 -0.75 4.58 4.23 1agtA4 CYS 18 HB2 0.03 0.15 -0.07 -0.04 2.97 3.04 1agtA4 CYS 18 HB3 0.02 0.01 -0.23 -0.04 2.97 2.72 1agtA4 LYS 19 H 0.01 0.42 -0.11 -0.55 8.42 8.19 1agtA4 LYS 19 HA -0.01 0.19 0.51 -0.75 4.32 4.25 1agtA4 LYS 19 HB2 0.00 0.10 0.16 -0.04 1.87 2.09 1agtA4 LYS 19 HB3 0.00 0.01 0.19 -0.04 1.79 1.95 1agtA4 LYS 19 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.28 1agtA4 LYS 19 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1agtA4 LYS 19 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 1agtA4 LYS 19 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1agtA4 LYS 19 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1agtA4 LYS 19 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1agtA4 ASP 20 H -0.00 0.54 -0.08 -0.55 8.40 8.32 1agtA4 ASP 20 HA -0.00 0.01 0.41 -0.75 4.63 4.29 1agtA4 ASP 20 HB2 -0.00 -0.00 0.07 -0.04 2.71 2.74 1agtA4 ASP 20 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 1agtA4 ALA 21 H -0.00 0.33 -0.27 -0.55 8.40 7.91 1agtA4 ALA 21 HA -0.01 -0.00 0.53 -0.75 4.34 4.10 1agtA4 ALA 21 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 1agtA4 GLY 22 H -0.01 0.35 -0.08 -0.55 8.43 8.14 1agtA4 GLY 22 HA2 -0.02 0.08 0.26 -0.51 4.01 3.82 1agtA4 GLY 22 HA3 -0.01 0.08 0.73 -0.51 4.01 4.30 1agtA4 MET 23 H -0.02 0.35 0.20 -0.55 8.47 8.46 1agtA4 MET 23 HA -0.04 -0.11 0.76 -0.75 4.52 4.37 1agtA4 MET 23 HB2 -0.01 0.02 -0.23 -0.04 2.15 1.89 1agtA4 MET 23 HB3 -0.01 -0.05 -0.24 -0.04 2.03 1.69 1agtA4 MET 23 HG2 -0.01 -0.01 -0.40 -0.04 2.63 2.18 1agtA4 MET 23 HG3 -0.00 -0.04 -0.16 -0.04 2.56 2.31 1agtA4 MET 23 HE3 -0.00 -0.00 -0.10 -0.04 2.10 1.95 1agtA4 ARG 24 H -0.09 0.34 0.13 -0.55 8.46 8.29 1agtA4 ARG 24 HA -0.18 0.08 0.49 -0.75 4.34 3.98 1agtA4 ARG 24 HB2 -0.23 -0.08 -0.05 -0.04 1.90 1.49 1agtA4 ARG 24 HB3 -0.35 0.16 0.08 -0.04 1.80 1.65 1agtA4 ARG 24 HG2 -1.46 -0.03 -0.11 -0.04 1.67 0.04 1agtA4 ARG 24 HG3 -0.45 -0.01 -0.01 -0.04 1.67 1.16 1agtA4 ARG 24 HD2 -0.45 -0.03 -0.02 -0.04 3.22 2.68 1agtA4 ARG 24 HD3 -0.26 -0.03 0.00 -0.04 3.22 2.89 1agtA4 PHE 25 H -0.14 0.26 0.20 -0.55 8.34 8.10 1agtA4 PHE 25 HA 0.01 0.17 0.65 -0.75 4.62 4.69 1agtA4 PHE 25 HB2 0.01 0.01 0.05 -0.04 3.15 3.18 1agtA4 PHE 25 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 1agtA4 PHE 25 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 1agtA4 PHE 25 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 1agtA4 PHE 25 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1agtA4 GLY 26 H 0.19 0.15 -0.00 -0.55 8.43 8.22 1agtA4 GLY 26 HA2 0.08 0.15 0.57 -0.51 4.01 4.29 1agtA4 GLY 26 HA3 0.07 0.07 -0.07 -0.51 4.01 3.57 1agtA4 LYS 27 H 0.09 0.52 0.04 -0.55 8.42 8.51 1agtA4 LYS 27 HA 0.03 0.07 0.79 -0.75 4.32 4.45 1agtA4 LYS 27 HB2 0.05 0.12 0.11 -0.04 1.87 2.12 1agtA4 LYS 27 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 1agtA4 LYS 27 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.32 1agtA4 LYS 27 HG3 0.02 -0.12 -0.19 -0.04 1.46 1.13 1agtA4 LYS 27 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.57 1agtA4 LYS 27 HD3 -0.19 -0.01 -0.04 -0.04 1.68 1.40 1agtA4 LYS 27 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1agtA4 LYS 27 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.91 1agtA4 CYS 28 H 0.03 0.12 0.18 -0.55 8.50 8.28 1agtA4 CYS 28 HA 0.09 0.05 0.64 -0.75 4.58 4.61 1agtA4 CYS 28 HB2 0.03 -0.02 -0.01 -0.04 2.97 2.94 1agtA4 CYS 28 HB3 0.03 -0.07 -0.13 -0.04 2.97 2.76 1agtA4 MET 29 H 0.15 0.47 0.25 -0.55 8.47 8.79 1agtA4 MET 29 HA 0.01 0.12 0.63 -0.75 4.52 4.53 1agtA4 MET 29 HB2 0.12 0.14 0.08 -0.04 2.15 2.45 1agtA4 MET 29 HB3 -0.01 -0.13 0.16 -0.04 2.03 2.01 1agtA4 MET 29 HG2 -0.10 -0.01 -0.02 -0.04 2.63 2.46 1agtA4 MET 29 HG3 -0.13 0.05 -0.05 -0.04 2.56 2.39 1agtA4 MET 29 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.95 1agtA4 ASN 30 H 0.02 0.16 0.09 -0.55 8.53 8.25 1agtA4 ASN 30 HA 0.02 0.01 0.32 -0.75 4.76 4.35 1agtA4 ASN 30 HB2 0.02 0.02 0.19 -0.04 2.88 3.06 1agtA4 ASN 30 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 1agtA4 ASN 30 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1agtA4 ASN 30 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1agtA4 ARG 31 H 0.02 0.17 0.26 -0.55 8.46 8.35 1agtA4 ARG 31 HA 0.02 0.07 0.39 -0.75 4.34 4.07 1agtA4 ARG 31 HB2 0.02 0.13 0.05 -0.04 1.90 2.05 1agtA4 ARG 31 HB3 0.01 -0.04 0.24 -0.04 1.80 1.97 1agtA4 ARG 31 HG2 0.01 0.16 0.11 -0.04 1.67 1.91 1agtA4 ARG 31 HG3 0.01 -0.09 -0.08 -0.04 1.67 1.47 1agtA4 ARG 31 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1agtA4 ARG 31 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1agtA4 LYS 32 H 0.05 0.29 -0.65 -0.55 8.42 7.56 1agtA4 LYS 32 HA 0.01 0.19 0.85 -0.75 4.32 4.62 1agtA4 LYS 32 HB2 0.11 -0.09 -0.13 -0.04 1.87 1.72 1agtA4 LYS 32 HB3 0.00 0.08 -0.12 -0.04 1.79 1.71 1agtA4 LYS 32 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 1agtA4 LYS 32 HG3 0.03 0.08 -0.37 -0.04 1.46 1.16 1agtA4 LYS 32 HD2 0.08 -0.04 -0.08 -0.04 1.69 1.61 1agtA4 LYS 32 HD3 0.04 0.01 -0.08 -0.04 1.68 1.60 1agtA4 LYS 32 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 1agtA4 LYS 32 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1agtA4 CYS 33 H -0.02 0.39 0.22 -0.55 8.50 8.54 1agtA4 CYS 33 HA 0.05 -0.07 0.37 -0.75 4.58 4.18 1agtA4 CYS 33 HB2 -0.03 0.11 0.13 -0.04 2.97 3.14 1agtA4 CYS 33 HB3 -0.01 -0.01 -0.10 -0.04 2.97 2.82 1agtA4 HIS 34 H 0.12 0.29 0.12 -0.55 8.41 8.39 1agtA4 HIS 34 HA 0.02 0.22 0.62 -0.75 4.63 4.73 1agtA4 HIS 34 HB2 0.02 0.09 0.16 -0.04 3.26 3.49 1agtA4 HIS 34 HB3 0.02 -0.01 -0.06 -0.04 3.20 3.11 1agtA4 HIS 34 HD2 0.01 0.02 -0.21 -0.04 6.97 6.75 1agtA4 HIS 34 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1agtA4 CYS 35 H 0.02 0.49 0.15 -0.55 8.50 8.62 1agtA4 CYS 35 HA 0.08 0.14 0.63 -0.75 4.58 4.67 1agtA4 CYS 35 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 1agtA4 CYS 35 HB3 0.03 0.02 -0.04 -0.04 2.97 2.94 1agtA4 THR 36 H 0.09 0.45 0.17 -0.55 8.28 8.44 1agtA4 THR 36 HA 0.07 0.27 0.83 -0.75 4.39 4.81 1agtA4 THR 36 HB 0.23 -0.23 0.22 -0.04 4.32 4.50 1agtA4 THR 36 HG23 0.15 0.04 -0.00 -0.04 1.22 1.36 1agtA4 PRO 37 HA -0.02 0.01 0.39 -0.51 4.44 4.31 1agtA4 PRO 37 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1agtA4 PRO 37 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 1agtA4 PRO 37 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1agtA4 PRO 37 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1agtA4 PRO 37 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1agtA4 PRO 37 HD3 0.03 0.30 0.08 -0.04 3.65 4.03 1agtA4 LYS 38 H -0.04 0.24 0.16 -0.55 8.42 8.22 1agtA4 LYS 38 HA -0.09 0.16 0.48 -0.75 4.32 4.11 1agtA4 LYS 38 HB2 -0.07 0.02 0.01 -0.04 1.87 1.78 1agtA4 LYS 38 HB3 -0.09 0.01 -0.13 -0.04 1.79 1.53 1agtA4 LYS 38 HG2 -0.04 0.10 -0.20 -0.04 1.46 1.28 1agtA4 LYS 38 HG3 -0.04 0.00 -0.02 -0.04 1.46 1.37 1agtA4 LYS 38 HD2 -0.03 0.03 -0.10 -0.04 1.69 1.55 1agtA4 LYS 38 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.51 1agtA4 LYS 38 HE2 -0.06 -0.01 -0.21 -0.04 2.99 2.66 1agtA4 LYS 38 HE3 -0.04 0.01 -0.24 -0.04 2.99 2.68