============================================================================= 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 -4.019 -8.349 6.961 -99.200 -91.000 HIS 34 0.900 3.996 1.880 2.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agtA16 GLY 1 HA2 0.11 -0.03 0.05 -0.51 4.01 3.62 1agtA16 GLY 1 HA3 0.13 -0.12 0.14 -0.51 4.01 3.65 1agtA16 VAL 2 H 0.15 0.02 0.03 -0.55 8.24 7.88 1agtA16 VAL 2 HA 0.03 -0.02 0.37 -0.75 4.13 3.76 1agtA16 VAL 2 HB 0.04 0.39 0.14 -0.04 2.12 2.65 1agtA16 VAL 2 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 1agtA16 VAL 2 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1agtA16 PRO 3 HA -0.57 0.21 0.51 -0.51 4.44 4.08 1agtA16 PRO 3 HB2 -0.24 0.00 -0.08 -0.04 2.28 1.92 1agtA16 PRO 3 HB3 -0.77 0.01 0.01 -0.04 2.02 1.22 1agtA16 PRO 3 HG2 -0.09 0.02 0.11 -0.04 2.03 2.02 1agtA16 PRO 3 HG3 -0.07 0.00 0.05 -0.04 2.03 1.97 1agtA16 PRO 3 HD2 -0.03 0.08 0.20 -0.04 3.68 3.89 1agtA16 PRO 3 HD3 0.00 0.04 0.13 -0.04 3.65 3.78 1agtA16 ILE 4 H -0.15 0.51 0.25 -0.55 8.25 8.31 1agtA16 ILE 4 HA -0.05 0.13 0.77 -0.75 4.18 4.27 1agtA16 ILE 4 HB -0.02 -0.01 -0.03 -0.04 1.89 1.79 1agtA16 ILE 4 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.30 1agtA16 ILE 4 HG13 -0.02 -0.08 -0.19 -0.04 1.21 0.88 1agtA16 ILE 4 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.79 1agtA16 ILE 4 HD13 -0.00 0.01 -0.21 -0.04 0.88 0.63 1agtA16 ASN 5 H -0.03 0.17 0.04 -0.55 8.53 8.16 1agtA16 ASN 5 HA -0.03 0.07 0.46 -0.75 4.76 4.51 1agtA16 ASN 5 HB2 -0.01 0.01 0.05 -0.04 2.88 2.88 1agtA16 ASN 5 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 1agtA16 ASN 5 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1agtA16 ASN 5 HD22 -0.01 0.01 0.06 -0.04 7.74 7.75 1agtA16 VAL 6 H -0.02 0.35 0.26 -0.55 8.24 8.29 1agtA16 VAL 6 HA -0.00 0.09 0.66 -0.75 4.13 4.13 1agtA16 VAL 6 HB -0.00 -0.05 -0.05 -0.04 2.12 1.98 1agtA16 VAL 6 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1agtA16 VAL 6 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.61 1agtA16 SER 7 H 0.00 0.13 0.08 -0.55 8.46 8.12 1agtA16 SER 7 HA 0.01 0.35 0.52 -0.75 4.49 4.62 1agtA16 SER 7 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 1agtA16 SER 7 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1agtA16 CYS 8 H 0.01 0.33 0.02 -0.55 8.50 8.31 1agtA16 CYS 8 HA 0.01 0.10 0.43 -0.75 4.58 4.37 1agtA16 CYS 8 HB2 0.02 -0.09 -0.10 -0.04 2.97 2.76 1agtA16 CYS 8 HB3 0.02 0.06 -0.10 -0.04 2.97 2.91 1agtA16 THR 9 H 0.01 0.21 0.00 -0.55 8.28 7.96 1agtA16 THR 9 HA 0.01 0.10 0.56 -0.75 4.39 4.31 1agtA16 THR 9 HB 0.01 0.09 0.01 -0.04 4.32 4.38 1agtA16 THR 9 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1agtA16 GLY 10 H 0.01 0.13 -0.11 -0.55 8.43 7.91 1agtA16 GLY 10 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1agtA16 GLY 10 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 1agtA16 SER 11 H 0.01 0.15 0.16 -0.55 8.46 8.24 1agtA16 SER 11 HA 0.02 0.01 0.56 -0.75 4.49 4.33 1agtA16 SER 11 HB2 0.01 0.04 0.19 -0.04 3.95 4.16 1agtA16 SER 11 HB3 0.02 0.07 0.18 -0.04 3.93 4.16 1agtA16 PRO 12 HA 0.03 0.09 0.45 -0.51 4.44 4.49 1agtA16 PRO 12 HB2 0.01 0.06 -0.02 -0.04 2.28 2.30 1agtA16 PRO 12 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1agtA16 PRO 12 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1agtA16 PRO 12 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1agtA16 PRO 12 HD2 0.01 0.06 0.05 -0.04 3.68 3.77 1agtA16 PRO 12 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 1agtA16 GLN 13 H 0.02 0.18 -0.57 -0.55 8.47 7.55 1agtA16 GLN 13 HA 0.01 0.07 0.45 -0.75 4.36 4.14 1agtA16 GLN 13 HB2 0.02 0.09 -0.01 -0.04 2.15 2.21 1agtA16 GLN 13 HB3 0.01 0.05 -0.04 -0.04 2.02 2.00 1agtA16 GLN 13 HG2 0.01 0.07 -0.10 -0.04 2.40 2.35 1agtA16 GLN 13 HG3 0.01 -0.20 0.01 -0.04 2.39 2.16 1agtA16 GLN 13 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1agtA16 GLN 13 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1agtA16 CYS 14 H 0.03 0.31 -0.19 -0.55 8.50 8.10 1agtA16 CYS 14 HA 0.02 0.07 0.37 -0.75 4.58 4.28 1agtA16 CYS 14 HB2 0.05 0.19 -0.19 -0.04 2.97 2.98 1agtA16 CYS 14 HB3 0.04 -0.02 -0.08 -0.04 2.97 2.87 1agtA16 ILE 15 H 0.03 0.25 -0.40 -0.55 8.25 7.59 1agtA16 ILE 15 HA 0.03 0.03 0.32 -0.75 4.18 3.81 1agtA16 ILE 15 HB 0.02 0.07 0.15 -0.04 1.89 2.09 1agtA16 ILE 15 HG12 0.04 0.04 0.12 -0.04 1.49 1.65 1agtA16 ILE 15 HG13 0.04 -0.02 0.10 -0.04 1.21 1.28 1agtA16 ILE 15 HG23 0.02 0.00 -0.04 -0.04 0.93 0.87 1agtA16 ILE 15 HD13 0.08 -0.03 0.05 -0.04 0.88 0.94 1agtA16 LYS 16 H 0.01 0.18 -0.07 -0.55 8.42 7.99 1agtA16 LYS 16 HA -0.00 0.05 0.51 -0.75 4.32 4.12 1agtA16 LYS 16 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1agtA16 LYS 16 HB3 0.00 0.01 0.00 -0.04 1.79 1.76 1agtA16 LYS 16 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1agtA16 LYS 16 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1agtA16 LYS 16 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1agtA16 LYS 16 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1agtA16 LYS 16 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1agtA16 LYS 16 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1agtA16 PRO 17 HA -0.00 0.03 0.36 -0.51 4.44 4.33 1agtA16 PRO 17 HB2 0.01 0.06 -0.04 -0.04 2.28 2.26 1agtA16 PRO 17 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1agtA16 PRO 17 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 1agtA16 PRO 17 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1agtA16 PRO 17 HD2 0.01 0.08 -0.16 -0.04 3.68 3.57 1agtA16 PRO 17 HD3 0.01 0.07 0.08 -0.04 3.65 3.76 1agtA16 CYS 18 H 0.01 0.42 -0.38 -0.55 8.50 8.00 1agtA16 CYS 18 HA 0.00 -0.00 0.38 -0.75 4.58 4.20 1agtA16 CYS 18 HB2 0.01 0.11 -0.13 -0.04 2.97 2.93 1agtA16 CYS 18 HB3 0.01 -0.03 -0.33 -0.04 2.97 2.58 1agtA16 LYS 19 H -0.01 0.42 -0.06 -0.55 8.42 8.21 1agtA16 LYS 19 HA -0.04 0.19 0.53 -0.75 4.32 4.25 1agtA16 LYS 19 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 1agtA16 LYS 19 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 1agtA16 LYS 19 HG2 -0.03 -0.02 -0.10 -0.04 1.46 1.28 1agtA16 LYS 19 HG3 -0.04 0.02 0.08 -0.04 1.46 1.48 1agtA16 LYS 19 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 1agtA16 LYS 19 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 1agtA16 LYS 19 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1agtA16 LYS 19 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1agtA16 ASP 20 H -0.01 0.52 -0.07 -0.55 8.40 8.29 1agtA16 ASP 20 HA -0.01 0.01 0.41 -0.75 4.63 4.28 1agtA16 ASP 20 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 1agtA16 ASP 20 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1agtA16 ALA 21 H -0.01 0.32 -0.30 -0.55 8.40 7.87 1agtA16 ALA 21 HA -0.01 -0.00 0.53 -0.75 4.34 4.10 1agtA16 ALA 21 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1agtA16 GLY 22 H -0.01 0.35 -0.09 -0.55 8.43 8.13 1agtA16 GLY 22 HA2 -0.02 0.07 0.26 -0.51 4.01 3.81 1agtA16 GLY 22 HA3 -0.01 0.08 0.75 -0.51 4.01 4.32 1agtA16 MET 23 H -0.02 0.38 0.22 -0.55 8.47 8.50 1agtA16 MET 23 HA -0.02 -0.04 0.61 -0.75 4.52 4.31 1agtA16 MET 23 HB2 -0.00 0.02 -0.18 -0.04 2.15 1.95 1agtA16 MET 23 HB3 0.01 0.05 -0.29 -0.04 2.03 1.75 1agtA16 MET 23 HG2 0.00 0.00 -0.11 -0.04 2.63 2.49 1agtA16 MET 23 HG3 -0.00 -0.02 -0.48 -0.04 2.56 2.01 1agtA16 MET 23 HE3 0.00 -0.01 -0.10 -0.04 2.10 1.94 1agtA16 ARG 24 H -0.04 0.53 0.10 -0.55 8.46 8.50 1agtA16 ARG 24 HA -0.23 0.08 0.45 -0.75 4.34 3.88 1agtA16 ARG 24 HB2 -0.18 0.07 0.15 -0.04 1.90 1.89 1agtA16 ARG 24 HB3 -0.83 -0.04 0.01 -0.04 1.80 0.89 1agtA16 ARG 24 HG2 -0.18 -0.01 -0.05 -0.04 1.67 1.39 1agtA16 ARG 24 HG3 -0.09 -0.04 -0.11 -0.04 1.67 1.39 1agtA16 ARG 24 HD2 -0.12 -0.04 -0.01 -0.04 3.22 3.02 1agtA16 ARG 24 HD3 -0.04 -0.06 0.00 -0.04 3.22 3.08 1agtA16 PHE 25 H 0.01 0.17 0.19 -0.55 8.34 8.15 1agtA16 PHE 25 HA 0.01 0.16 0.57 -0.75 4.62 4.60 1agtA16 PHE 25 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 1agtA16 PHE 25 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 1agtA16 PHE 25 HD2 0.01 0.02 0.01 -0.04 7.28 7.27 1agtA16 PHE 25 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1agtA16 PHE 25 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1agtA16 GLY 26 H 0.19 0.13 0.02 -0.55 8.43 8.22 1agtA16 GLY 26 HA2 0.08 0.23 0.65 -0.51 4.01 4.46 1agtA16 GLY 26 HA3 0.07 -0.02 -0.07 -0.51 4.01 3.47 1agtA16 LYS 27 H 0.10 0.58 0.08 -0.55 8.42 8.62 1agtA16 LYS 27 HA 0.04 0.05 0.81 -0.75 4.32 4.47 1agtA16 LYS 27 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.84 1agtA16 LYS 27 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 1agtA16 LYS 27 HG2 0.07 0.15 0.10 -0.04 1.46 1.74 1agtA16 LYS 27 HG3 0.02 -0.02 0.06 -0.04 1.46 1.49 1agtA16 LYS 27 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 1agtA16 LYS 27 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1agtA16 LYS 27 HE2 0.04 0.11 -0.05 -0.04 2.99 3.05 1agtA16 LYS 27 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1agtA16 CYS 28 H 0.03 0.11 0.16 -0.55 8.50 8.25 1agtA16 CYS 28 HA 0.10 0.07 0.73 -0.75 4.58 4.73 1agtA16 CYS 28 HB2 0.04 -0.01 -0.06 -0.04 2.97 2.90 1agtA16 CYS 28 HB3 0.03 -0.09 -0.14 -0.04 2.97 2.74 1agtA16 MET 29 H 0.14 0.43 0.19 -0.55 8.47 8.69 1agtA16 MET 29 HA -0.01 0.12 0.63 -0.75 4.52 4.51 1agtA16 MET 29 HB2 0.13 0.16 0.07 -0.04 2.15 2.48 1agtA16 MET 29 HB3 0.01 -0.13 0.15 -0.04 2.03 2.02 1agtA16 MET 29 HG2 -0.31 0.05 -0.08 -0.04 2.63 2.24 1agtA16 MET 29 HG3 -0.36 0.02 -0.02 -0.04 2.56 2.17 1agtA16 MET 29 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 1agtA16 ASN 30 H 0.02 0.15 0.09 -0.55 8.53 8.25 1agtA16 ASN 30 HA 0.02 0.00 0.31 -0.75 4.76 4.34 1agtA16 ASN 30 HB2 0.02 0.02 0.19 -0.04 2.88 3.06 1agtA16 ASN 30 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1agtA16 ASN 30 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1agtA16 ASN 30 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1agtA16 ARG 31 H 0.02 0.15 0.25 -0.55 8.46 8.33 1agtA16 ARG 31 HA 0.02 0.06 0.39 -0.75 4.34 4.06 1agtA16 ARG 31 HB2 0.01 0.15 0.04 -0.04 1.90 2.07 1agtA16 ARG 31 HB3 0.01 -0.04 0.22 -0.04 1.80 1.95 1agtA16 ARG 31 HG2 0.01 -0.08 -0.11 -0.04 1.67 1.45 1agtA16 ARG 31 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1agtA16 ARG 31 HD2 0.01 0.06 0.13 -0.04 3.22 3.37 1agtA16 ARG 31 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 1agtA16 LYS 32 H 0.05 0.29 -0.66 -0.55 8.42 7.54 1agtA16 LYS 32 HA 0.01 0.20 0.87 -0.75 4.32 4.66 1agtA16 LYS 32 HB2 0.06 -0.07 -0.11 -0.04 1.87 1.71 1agtA16 LYS 32 HB3 -0.01 0.09 -0.10 -0.04 1.79 1.72 1agtA16 LYS 32 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 1agtA16 LYS 32 HG3 0.02 0.03 -0.39 -0.04 1.46 1.08 1agtA16 LYS 32 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.57 1agtA16 LYS 32 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.54 1agtA16 LYS 32 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1agtA16 LYS 32 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1agtA16 CYS 33 H 0.01 0.38 0.24 -0.55 8.50 8.58 1agtA16 CYS 33 HA 0.08 -0.07 0.35 -0.75 4.58 4.18 1agtA16 CYS 33 HB2 -0.00 0.09 0.10 -0.04 2.97 3.11 1agtA16 CYS 33 HB3 0.02 0.02 -0.11 -0.04 2.97 2.86 1agtA16 HIS 34 H 0.15 0.26 0.12 -0.55 8.41 8.39 1agtA16 HIS 34 HA 0.02 0.15 0.63 -0.75 4.63 4.66 1agtA16 HIS 34 HB2 0.02 0.09 0.15 -0.04 3.26 3.48 1agtA16 HIS 34 HB3 0.02 0.13 -0.16 -0.04 3.20 3.15 1agtA16 HIS 34 HD2 0.01 0.00 -0.21 -0.04 6.97 6.73 1agtA16 HIS 34 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 1agtA16 CYS 35 H 0.03 0.32 0.15 -0.55 8.50 8.45 1agtA16 CYS 35 HA 0.08 0.17 0.79 -0.75 4.58 4.87 1agtA16 CYS 35 HB2 0.02 0.03 0.07 -0.04 2.97 3.05 1agtA16 CYS 35 HB3 0.03 -0.02 -0.08 -0.04 2.97 2.85 1agtA16 THR 36 H 0.12 0.32 0.21 -0.55 8.28 8.38 1agtA16 THR 36 HA 0.09 0.27 0.44 -0.75 4.39 4.44 1agtA16 THR 36 HB 0.32 -0.30 0.24 -0.04 4.32 4.53 1agtA16 THR 36 HG23 0.17 0.03 -0.02 -0.04 1.22 1.35 1agtA16 PRO 37 HA 0.02 0.04 0.27 -0.51 4.44 4.26 1agtA16 PRO 37 HB2 0.02 -0.02 0.02 -0.04 2.28 2.27 1agtA16 PRO 37 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1agtA16 PRO 37 HG2 0.03 -0.02 0.06 -0.04 2.03 2.05 1agtA16 PRO 37 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1agtA16 PRO 37 HD2 0.05 0.03 0.17 -0.04 3.68 3.90 1agtA16 PRO 37 HD3 0.05 0.46 0.30 -0.04 3.65 4.42 1agtA16 LYS 38 H -0.00 0.24 0.16 -0.55 8.42 8.26 1agtA16 LYS 38 HA -0.01 0.14 0.45 -0.75 4.32 4.15 1agtA16 LYS 38 HB2 -0.03 -0.00 0.01 -0.04 1.87 1.81 1agtA16 LYS 38 HB3 -0.04 -0.03 -0.07 -0.04 1.79 1.61 1agtA16 LYS 38 HG2 -0.01 0.18 0.06 -0.04 1.46 1.65 1agtA16 LYS 38 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1agtA16 LYS 38 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 1agtA16 LYS 38 HD3 -0.03 -0.01 -0.31 -0.04 1.68 1.30 1agtA16 LYS 38 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1agtA16 LYS 38 HE3 -0.01 0.17 0.01 -0.04 2.99 3.11