============================================================================= 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. HIS 9 0.900 9.386 -17.873 -6.069 -99.200 -91.000 PHE 24 1.000 0.255 -11.688 6.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bktA13 VAL 1 HA -0.00 -0.06 0.21 -0.75 4.13 3.52 1bktA13 VAL 1 HB 0.01 -0.16 0.22 -0.04 2.12 2.15 1bktA13 VAL 1 HG13 0.01 -0.01 0.07 -0.04 0.97 0.99 1bktA13 VAL 1 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1bktA13 GLY 2 H 0.01 -0.28 0.23 -0.55 8.43 7.83 1bktA13 GLY 2 HA2 0.01 -0.21 0.14 -0.51 4.01 3.44 1bktA13 GLY 2 HA3 0.00 0.24 0.50 -0.51 4.01 4.25 1bktA13 ILE 3 H 0.00 0.10 -0.08 -0.55 8.25 7.72 1bktA13 ILE 3 HA -0.00 0.32 0.80 -0.75 4.18 4.54 1bktA13 ILE 3 HB -0.00 0.09 0.02 -0.04 1.89 1.96 1bktA13 ILE 3 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 1bktA13 ILE 3 HG13 0.00 -0.35 0.21 -0.04 1.21 1.03 1bktA13 ILE 3 HG23 -0.00 0.02 -0.37 -0.04 0.93 0.54 1bktA13 ILE 3 HD13 0.00 0.04 -0.09 -0.04 0.88 0.79 1bktA13 ASN 4 H 0.00 -0.01 0.14 -0.55 8.53 8.12 1bktA13 ASN 4 HA -0.00 0.09 0.39 -0.75 4.76 4.49 1bktA13 ASN 4 HB2 -0.00 0.27 -0.16 -0.04 2.88 2.95 1bktA13 ASN 4 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 1bktA13 ASN 4 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 1bktA13 ASN 4 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.74 1bktA13 VAL 5 H 0.00 -0.01 0.26 -0.55 8.24 7.94 1bktA13 VAL 5 HA -0.00 0.25 0.89 -0.75 4.13 4.51 1bktA13 VAL 5 HB 0.00 -0.07 0.02 -0.04 2.12 2.03 1bktA13 VAL 5 HG13 -0.00 0.08 0.09 -0.04 0.97 1.10 1bktA13 VAL 5 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1bktA13 LYS 6 H -0.00 0.18 0.20 -0.55 8.42 8.24 1bktA13 LYS 6 HA -0.01 0.17 1.00 -0.75 4.32 4.72 1bktA13 LYS 6 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1bktA13 LYS 6 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1bktA13 LYS 6 HG2 -0.02 0.26 0.12 -0.04 1.46 1.78 1bktA13 LYS 6 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 1bktA13 LYS 6 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.50 1bktA13 LYS 6 HD3 -0.02 -0.08 -0.74 -0.04 1.68 0.79 1bktA13 LYS 6 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1bktA13 LYS 6 HE3 -0.03 -0.07 -0.12 -0.04 2.99 2.73 1bktA13 CYS 7 H -0.02 0.59 0.12 -0.55 8.50 8.65 1bktA13 CYS 7 HA -0.03 0.12 0.72 -0.75 4.58 4.64 1bktA13 CYS 7 HB2 -0.02 -0.02 -0.04 -0.04 2.97 2.86 1bktA13 CYS 7 HB3 -0.00 0.01 -0.33 -0.04 2.97 2.61 1bktA13 LYS 8 H -0.08 -0.10 0.20 -0.55 8.42 7.89 1bktA13 LYS 8 HA -0.20 0.24 0.78 -0.75 4.32 4.40 1bktA13 LYS 8 HB2 -0.29 -0.11 0.12 -0.04 1.87 1.54 1bktA13 LYS 8 HB3 -0.49 0.06 0.05 -0.04 1.79 1.37 1bktA13 LYS 8 HG2 -0.11 0.10 -0.08 -0.04 1.46 1.34 1bktA13 LYS 8 HG3 -0.08 -0.06 -0.25 -0.04 1.46 1.03 1bktA13 LYS 8 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 1bktA13 LYS 8 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 1bktA13 LYS 8 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 1bktA13 LYS 8 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.93 1bktA13 HIS 9 H -0.09 -0.13 0.27 -0.55 8.41 7.91 1bktA13 HIS 9 HA 0.00 0.33 0.75 -0.75 4.63 4.97 1bktA13 HIS 9 HB2 0.01 -0.19 0.10 -0.04 3.26 3.14 1bktA13 HIS 9 HB3 0.00 0.06 0.15 -0.04 3.20 3.37 1bktA13 HIS 9 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 1bktA13 HIS 9 HE1 0.00 0.06 -0.03 -0.04 7.75 7.74 1bktA13 SER 10 H 0.12 0.33 0.13 -0.55 8.46 8.49 1bktA13 SER 10 HA 0.05 0.05 0.36 -0.75 4.49 4.19 1bktA13 SER 10 HB2 0.04 0.28 0.21 -0.04 3.95 4.44 1bktA13 SER 10 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 1bktA13 GLY 11 H 0.10 -0.09 -1.00 -0.55 8.43 6.90 1bktA13 GLY 11 HA2 0.05 0.25 0.78 -0.51 4.01 4.58 1bktA13 GLY 11 HA3 0.06 0.13 0.24 -0.51 4.01 3.93 1bktA13 GLN 12 H 0.09 -0.02 0.03 -0.55 8.47 8.02 1bktA13 GLN 12 HA 0.04 0.16 0.38 -0.75 4.36 4.18 1bktA13 GLN 12 HB2 0.04 -0.24 0.31 -0.04 2.15 2.21 1bktA13 GLN 12 HB3 0.00 0.06 0.12 -0.04 2.02 2.17 1bktA13 GLN 12 HG2 0.04 0.07 0.12 -0.04 2.40 2.58 1bktA13 GLN 12 HG3 -0.02 -0.04 0.14 -0.04 2.39 2.42 1bktA13 GLN 12 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.80 1bktA13 GLN 12 HE22 -0.01 0.13 0.07 -0.04 7.69 7.84 1bktA13 CYS 13 H 0.04 -0.08 -0.78 -0.55 8.50 7.14 1bktA13 CYS 13 HA 0.02 0.18 0.52 -0.75 4.58 4.54 1bktA13 CYS 13 HB2 0.02 0.04 -0.15 -0.04 2.97 2.83 1bktA13 CYS 13 HB3 0.04 -0.08 -0.21 -0.04 2.97 2.67 1bktA13 LEU 14 H 0.05 -0.06 -0.43 -0.55 8.37 7.39 1bktA13 LEU 14 HA 0.06 0.00 0.14 -0.75 4.35 3.80 1bktA13 LEU 14 HB2 0.08 0.14 0.24 -0.04 1.64 2.07 1bktA13 LEU 14 HB3 0.06 0.06 0.22 -0.04 1.64 1.94 1bktA13 LEU 14 HG 0.13 -0.02 0.10 -0.04 1.64 1.81 1bktA13 LEU 14 HD13 0.14 0.00 0.14 -0.04 0.93 1.18 1bktA13 LEU 14 HD23 0.07 0.02 -0.22 -0.04 0.89 0.72 1bktA13 LYS 15 H 0.03 0.43 -0.18 -0.55 8.42 8.16 1bktA13 LYS 15 HA 0.02 0.05 0.33 -0.75 4.32 3.97 1bktA13 LYS 15 HB2 0.02 0.06 0.02 -0.04 1.87 1.93 1bktA13 LYS 15 HB3 0.02 0.03 -0.06 -0.04 1.79 1.73 1bktA13 LYS 15 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 1bktA13 LYS 15 HG3 0.02 0.02 -0.00 -0.04 1.46 1.46 1bktA13 LYS 15 HD2 0.04 -0.10 -0.04 -0.04 1.69 1.54 1bktA13 LYS 15 HD3 0.03 0.04 -0.09 -0.04 1.68 1.62 1bktA13 LYS 15 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 1bktA13 LYS 15 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1bktA13 PRO 16 HA 0.00 0.10 0.37 -0.51 4.44 4.40 1bktA13 PRO 16 HB2 0.00 -0.00 -0.08 -0.04 2.28 2.16 1bktA13 PRO 16 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1bktA13 PRO 16 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 1bktA13 PRO 16 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1bktA13 PRO 16 HD2 0.02 -0.13 -0.70 -0.04 3.68 2.82 1bktA13 PRO 16 HD3 0.02 0.13 -0.01 -0.04 3.65 3.75 1bktA13 CYS 17 H 0.01 0.54 -0.32 -0.55 8.50 8.18 1bktA13 CYS 17 HA -0.01 0.06 0.21 -0.75 4.58 4.08 1bktA13 CYS 17 HB2 0.01 0.06 -0.03 -0.04 2.97 2.98 1bktA13 CYS 17 HB3 -0.01 -0.03 -0.17 -0.04 2.97 2.72 1bktA13 LYS 18 H -0.00 0.58 -0.25 -0.55 8.42 8.19 1bktA13 LYS 18 HA -0.06 0.07 0.12 -0.75 4.32 3.70 1bktA13 LYS 18 HB2 -0.01 0.09 -0.03 -0.04 1.87 1.88 1bktA13 LYS 18 HB3 0.00 0.07 0.12 -0.04 1.79 1.94 1bktA13 LYS 18 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 1bktA13 LYS 18 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1bktA13 LYS 18 HD2 -0.06 0.10 0.12 -0.04 1.69 1.81 1bktA13 LYS 18 HD3 -0.09 0.10 0.12 -0.04 1.68 1.77 1bktA13 LYS 18 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1bktA13 LYS 18 HE3 -0.05 -0.02 0.06 -0.04 2.99 2.94 1bktA13 ASP 19 H -0.00 0.50 -0.22 -0.55 8.40 8.13 1bktA13 ASP 19 HA -0.01 -0.00 0.35 -0.75 4.63 4.21 1bktA13 ASP 19 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 1bktA13 ASP 19 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 1bktA13 ALA 20 H -0.01 0.28 -0.77 -0.55 8.40 7.36 1bktA13 ALA 20 HA -0.01 0.06 0.70 -0.75 4.34 4.33 1bktA13 ALA 20 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.36 1bktA13 GLY 21 H -0.02 0.37 -0.20 -0.55 8.43 8.02 1bktA13 GLY 21 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1bktA13 GLY 21 HA3 -0.02 0.09 0.86 -0.51 4.01 4.43 1bktA13 MET 22 H -0.05 0.25 0.20 -0.55 8.47 8.33 1bktA13 MET 22 HA -0.08 0.10 0.72 -0.75 4.52 4.50 1bktA13 MET 22 HB2 -0.05 -0.11 -0.74 -0.04 2.15 1.20 1bktA13 MET 22 HB3 -0.08 -0.26 -0.00 -0.04 2.03 1.65 1bktA13 MET 22 HG2 -0.03 0.12 -0.55 -0.04 2.63 2.12 1bktA13 MET 22 HG3 -0.02 -0.11 -0.19 -0.04 2.56 2.20 1bktA13 MET 22 HE3 -0.03 0.03 -0.08 -0.04 2.10 1.98 1bktA13 ARG 23 H -0.22 0.01 -0.06 -0.55 8.46 7.65 1bktA13 ARG 23 HA -0.35 0.24 0.93 -0.75 4.34 4.41 1bktA13 ARG 23 HB2 -0.89 0.22 0.12 -0.04 1.90 1.32 1bktA13 ARG 23 HB3 -1.73 0.01 -0.00 -0.04 1.80 0.04 1bktA13 ARG 23 HG2 -0.28 0.09 -0.08 -0.04 1.67 1.36 1bktA13 ARG 23 HG3 -0.25 -0.31 -0.06 -0.04 1.67 1.01 1bktA13 ARG 23 HD2 -0.25 -0.01 -0.03 -0.04 3.22 2.89 1bktA13 ARG 23 HD3 -0.13 -0.04 -0.05 -0.04 3.22 2.96 1bktA13 PHE 24 H -0.40 0.10 0.03 -0.55 8.34 7.51 1bktA13 PHE 24 HA 0.00 0.23 0.88 -0.75 4.62 4.97 1bktA13 PHE 24 HB2 0.00 0.04 0.02 -0.04 3.15 3.18 1bktA13 PHE 24 HB3 0.01 -0.00 0.20 -0.04 3.06 3.23 1bktA13 PHE 24 HD2 0.00 0.06 -0.03 -0.04 7.28 7.28 1bktA13 PHE 24 HE2 0.00 0.04 -0.03 -0.04 7.38 7.35 1bktA13 PHE 24 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1bktA13 GLY 25 H 0.19 0.25 0.25 -0.55 8.43 8.56 1bktA13 GLY 25 HA2 0.06 0.27 0.88 -0.51 4.01 4.71 1bktA13 GLY 25 HA3 0.07 -0.16 -0.01 -0.51 4.01 3.40 1bktA13 LYS 26 H 0.04 0.57 0.26 -0.55 8.42 8.74 1bktA13 LYS 26 HA 0.04 0.05 0.68 -0.75 4.32 4.34 1bktA13 LYS 26 HB2 0.05 0.08 -0.27 -0.04 1.87 1.69 1bktA13 LYS 26 HB3 0.04 -0.01 -0.20 -0.04 1.79 1.57 1bktA13 LYS 26 HG2 0.02 0.05 -0.39 -0.04 1.46 1.10 1bktA13 LYS 26 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 1bktA13 LYS 26 HD2 0.02 -0.03 -0.18 -0.04 1.69 1.46 1bktA13 LYS 26 HD3 0.02 0.02 -0.12 -0.04 1.68 1.57 1bktA13 LYS 26 HE2 0.03 0.00 -0.07 -0.04 2.99 2.90 1bktA13 LYS 26 HE3 0.04 -0.01 -0.20 -0.04 2.99 2.79 1bktA13 CYS 27 H 0.03 0.15 0.05 -0.55 8.50 8.19 1bktA13 CYS 27 HA 0.01 0.16 0.80 -0.75 4.58 4.80 1bktA13 CYS 27 HB2 0.02 -0.01 -0.47 -0.04 2.97 2.46 1bktA13 CYS 27 HB3 0.01 0.05 -0.17 -0.04 2.97 2.83 1bktA13 ILE 28 H 0.01 0.48 0.13 -0.55 8.25 8.31 1bktA13 ILE 28 HA 0.01 0.24 0.84 -0.75 4.18 4.51 1bktA13 ILE 28 HB 0.01 -0.02 0.03 -0.04 1.89 1.87 1bktA13 ILE 28 HG12 0.01 0.08 -0.29 -0.04 1.49 1.25 1bktA13 ILE 28 HG13 0.01 -0.02 -0.44 -0.04 1.21 0.72 1bktA13 ILE 28 HG23 0.01 0.03 -0.11 -0.04 0.93 0.81 1bktA13 ILE 28 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 1bktA13 ASN 29 H 0.00 0.15 0.09 -0.55 8.53 8.22 1bktA13 ASN 29 HA -0.00 0.26 0.76 -0.75 4.76 5.02 1bktA13 ASN 29 HB2 -0.00 0.05 0.19 -0.04 2.88 3.08 1bktA13 ASN 29 HB3 0.00 0.05 0.01 -0.04 2.79 2.81 1bktA13 ASN 29 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 1bktA13 ASN 29 HD22 0.00 0.06 -0.04 -0.04 7.74 7.72 1bktA13 GLY 30 H -0.01 0.16 -0.40 -0.55 8.43 7.64 1bktA13 GLY 30 HA2 -0.02 0.11 0.31 -0.51 4.01 3.90 1bktA13 GLY 30 HA3 -0.01 0.21 0.71 -0.51 4.01 4.41 1bktA13 LYS 31 H -0.00 -0.07 -0.44 -0.55 8.42 7.35 1bktA13 LYS 31 HA -0.01 0.25 0.92 -0.75 4.32 4.73 1bktA13 LYS 31 HB2 -0.00 0.06 -0.09 -0.04 1.87 1.79 1bktA13 LYS 31 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.64 1bktA13 LYS 31 HG2 -0.00 0.06 -0.05 -0.04 1.46 1.44 1bktA13 LYS 31 HG3 -0.00 -0.12 0.13 -0.04 1.46 1.42 1bktA13 LYS 31 HD2 -0.00 -0.10 -0.35 -0.04 1.69 1.19 1bktA13 LYS 31 HD3 -0.00 0.03 -0.35 -0.04 1.68 1.32 1bktA13 LYS 31 HE2 -0.00 -0.02 -0.13 -0.04 2.99 2.80 1bktA13 LYS 31 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 1bktA13 CYS 32 H 0.00 0.49 0.28 -0.55 8.50 8.72 1bktA13 CYS 32 HA 0.01 0.10 0.75 -0.75 4.58 4.68 1bktA13 CYS 32 HB2 0.01 0.05 -0.07 -0.04 2.97 2.91 1bktA13 CYS 32 HB3 0.00 -0.17 0.13 -0.04 2.97 2.89 1bktA13 ASP 33 H 0.02 0.55 0.40 -0.55 8.40 8.82 1bktA13 ASP 33 HA 0.01 0.15 0.83 -0.75 4.63 4.86 1bktA13 ASP 33 HB2 0.01 -0.04 -0.17 -0.04 2.71 2.47 1bktA13 ASP 33 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 1bktA13 CYS 34 H 0.01 -0.12 0.29 -0.55 8.50 8.13 1bktA13 CYS 34 HA 0.03 0.23 1.01 -0.75 4.58 5.10 1bktA13 CYS 34 HB2 -0.00 0.06 0.08 -0.04 2.97 3.06 1bktA13 CYS 34 HB3 -0.01 0.04 0.10 -0.04 2.97 3.06 1bktA13 THR 35 H 0.04 0.45 0.04 -0.55 8.28 8.26 1bktA13 THR 35 HA 0.06 0.25 0.80 -0.75 4.39 4.74 1bktA13 THR 35 HB 0.32 -0.14 0.04 -0.04 4.32 4.49 1bktA13 THR 35 HG23 0.21 0.03 0.04 -0.04 1.22 1.46 1bktA13 PRO 36 HA -0.17 -0.14 0.34 -0.51 4.44 3.96 1bktA13 PRO 36 HB2 -0.05 0.07 0.08 -0.04 2.28 2.34 1bktA13 PRO 36 HB3 -0.06 0.01 0.14 -0.04 2.02 2.06 1bktA13 PRO 36 HG2 -0.02 0.05 -0.07 -0.04 2.03 1.95 1bktA13 PRO 36 HG3 -0.02 0.14 -0.00 -0.04 2.03 2.11 1bktA13 PRO 36 HD2 0.00 0.26 -0.05 -0.04 3.68 3.85 1bktA13 PRO 36 HD3 -0.02 -0.06 -0.33 -0.04 3.65 3.20 1bktA13 LYS 37 H -0.09 0.13 0.04 -0.55 8.42 7.93 1bktA13 LYS 37 HA -0.05 0.06 0.14 -0.75 4.32 3.72 1bktA13 LYS 37 HB2 -0.05 0.03 0.08 -0.04 1.87 1.88 1bktA13 LYS 37 HB3 -0.03 0.04 0.03 -0.04 1.79 1.78 1bktA13 LYS 37 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1bktA13 LYS 37 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.43 1bktA13 LYS 37 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 1bktA13 LYS 37 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1bktA13 LYS 37 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1bktA13 LYS 37 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94