============================================================================= 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 9.734 -17.901 -6.129 -99.200 -91.000 PHE 24 1.000 0.047 -11.905 6.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bktA12 VAL 1 HA 0.02 0.04 0.28 -0.75 4.13 3.72 1bktA12 VAL 1 HB 0.01 -0.13 0.11 -0.04 2.12 2.07 1bktA12 VAL 1 HG13 0.01 -0.01 0.05 -0.04 0.97 0.99 1bktA12 VAL 1 HG23 0.01 0.04 -0.06 -0.04 0.95 0.89 1bktA12 GLY 2 H 0.01 0.08 0.18 -0.55 8.43 8.16 1bktA12 GLY 2 HA2 0.02 -0.20 0.22 -0.51 4.01 3.54 1bktA12 GLY 2 HA3 0.01 0.16 0.45 -0.51 4.01 4.11 1bktA12 ILE 3 H 0.01 0.07 -0.03 -0.55 8.25 7.75 1bktA12 ILE 3 HA 0.01 0.33 0.83 -0.75 4.18 4.58 1bktA12 ILE 3 HB 0.00 0.08 0.05 -0.04 1.89 1.98 1bktA12 ILE 3 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.41 1bktA12 ILE 3 HG13 0.01 -0.35 0.22 -0.04 1.21 1.04 1bktA12 ILE 3 HG23 0.01 0.04 -0.25 -0.04 0.93 0.68 1bktA12 ILE 3 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 1bktA12 ASN 4 H 0.00 0.00 0.15 -0.55 8.53 8.14 1bktA12 ASN 4 HA 0.00 0.08 0.38 -0.75 4.76 4.47 1bktA12 ASN 4 HB2 0.00 0.26 -0.19 -0.04 2.88 2.92 1bktA12 ASN 4 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.69 1bktA12 ASN 4 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 1bktA12 ASN 4 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.74 1bktA12 VAL 5 H 0.00 -0.01 0.25 -0.55 8.24 7.94 1bktA12 VAL 5 HA -0.00 0.25 0.90 -0.75 4.13 4.52 1bktA12 VAL 5 HB 0.00 -0.06 0.02 -0.04 2.12 2.05 1bktA12 VAL 5 HG13 -0.00 0.08 0.10 -0.04 0.97 1.11 1bktA12 VAL 5 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 1bktA12 LYS 6 H -0.00 0.18 0.20 -0.55 8.42 8.24 1bktA12 LYS 6 HA -0.01 0.19 0.99 -0.75 4.32 4.73 1bktA12 LYS 6 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 1bktA12 LYS 6 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.84 1bktA12 LYS 6 HG2 -0.02 0.26 0.16 -0.04 1.46 1.82 1bktA12 LYS 6 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1bktA12 LYS 6 HD2 -0.03 -0.07 -0.75 -0.04 1.69 0.80 1bktA12 LYS 6 HD3 -0.03 0.03 -0.13 -0.04 1.68 1.51 1bktA12 LYS 6 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.78 1bktA12 LYS 6 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1bktA12 CYS 7 H -0.02 0.64 0.21 -0.55 8.50 8.78 1bktA12 CYS 7 HA -0.02 0.12 0.73 -0.75 4.58 4.66 1bktA12 CYS 7 HB2 -0.02 -0.03 -0.09 -0.04 2.97 2.79 1bktA12 CYS 7 HB3 -0.00 0.02 -0.35 -0.04 2.97 2.60 1bktA12 LYS 8 H -0.08 -0.10 0.20 -0.55 8.42 7.88 1bktA12 LYS 8 HA -0.20 0.24 0.79 -0.75 4.32 4.40 1bktA12 LYS 8 HB2 -0.27 -0.11 0.11 -0.04 1.87 1.56 1bktA12 LYS 8 HB3 -0.46 0.06 0.05 -0.04 1.79 1.39 1bktA12 LYS 8 HG2 -0.10 0.11 -0.10 -0.04 1.46 1.32 1bktA12 LYS 8 HG3 -0.08 -0.06 -0.28 -0.04 1.46 1.00 1bktA12 LYS 8 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.58 1bktA12 LYS 8 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.59 1bktA12 LYS 8 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1bktA12 LYS 8 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1bktA12 HIS 9 H -0.08 -0.14 0.26 -0.55 8.41 7.90 1bktA12 HIS 9 HA 0.01 0.33 0.76 -0.75 4.63 4.97 1bktA12 HIS 9 HB2 0.01 -0.16 0.09 -0.04 3.26 3.16 1bktA12 HIS 9 HB3 0.01 0.04 0.16 -0.04 3.20 3.37 1bktA12 HIS 9 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 1bktA12 HIS 9 HE1 0.00 0.05 -0.02 -0.04 7.75 7.74 1bktA12 SER 10 H 0.13 0.31 0.14 -0.55 8.46 8.50 1bktA12 SER 10 HA 0.05 0.00 0.45 -0.75 4.49 4.25 1bktA12 SER 10 HB2 0.04 0.00 0.21 -0.04 3.95 4.16 1bktA12 SER 10 HB3 0.05 0.05 0.20 -0.04 3.93 4.18 1bktA12 GLY 11 H 0.10 -0.09 -1.02 -0.55 8.43 6.87 1bktA12 GLY 11 HA2 0.05 0.26 0.80 -0.51 4.01 4.61 1bktA12 GLY 11 HA3 0.06 0.11 0.24 -0.51 4.01 3.91 1bktA12 GLN 12 H 0.08 -0.03 0.02 -0.55 8.47 8.00 1bktA12 GLN 12 HA 0.03 0.16 0.36 -0.75 4.36 4.16 1bktA12 GLN 12 HB2 0.04 -0.25 0.30 -0.04 2.15 2.19 1bktA12 GLN 12 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1bktA12 GLN 12 HG2 0.03 0.07 0.11 -0.04 2.40 2.58 1bktA12 GLN 12 HG3 -0.02 -0.05 0.14 -0.04 2.39 2.42 1bktA12 GLN 12 HE21 -0.03 -0.10 -0.04 -0.04 6.97 6.77 1bktA12 GLN 12 HE22 -0.01 0.15 0.08 -0.04 7.69 7.87 1bktA12 CYS 13 H 0.04 -0.08 -0.86 -0.55 8.50 7.04 1bktA12 CYS 13 HA 0.02 0.17 0.53 -0.75 4.58 4.54 1bktA12 CYS 13 HB2 0.02 0.02 -0.24 -0.04 2.97 2.73 1bktA12 CYS 13 HB3 0.04 -0.07 -0.37 -0.04 2.97 2.53 1bktA12 LEU 14 H 0.05 -0.03 -0.38 -0.55 8.37 7.46 1bktA12 LEU 14 HA 0.05 0.00 0.10 -0.75 4.35 3.74 1bktA12 LEU 14 HB2 0.08 0.14 0.22 -0.04 1.64 2.04 1bktA12 LEU 14 HB3 0.05 0.04 0.20 -0.04 1.64 1.89 1bktA12 LEU 14 HG 0.03 0.01 0.11 -0.04 1.64 1.75 1bktA12 LEU 14 HD13 0.13 0.00 0.15 -0.04 0.93 1.17 1bktA12 LEU 14 HD23 0.00 0.01 -0.22 -0.04 0.89 0.65 1bktA12 LYS 15 H 0.02 0.47 -0.19 -0.55 8.42 8.17 1bktA12 LYS 15 HA -0.00 0.05 0.32 -0.75 4.32 3.94 1bktA12 LYS 15 HB2 0.02 0.05 0.00 -0.04 1.87 1.90 1bktA12 LYS 15 HB3 0.01 0.03 -0.07 -0.04 1.79 1.71 1bktA12 LYS 15 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1bktA12 LYS 15 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1bktA12 LYS 15 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.52 1bktA12 LYS 15 HD3 0.03 0.03 -0.08 -0.04 1.68 1.61 1bktA12 LYS 15 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1bktA12 LYS 15 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1bktA12 PRO 16 HA -0.00 0.09 0.34 -0.51 4.44 4.36 1bktA12 PRO 16 HB2 0.00 -0.00 -0.06 -0.04 2.28 2.18 1bktA12 PRO 16 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1bktA12 PRO 16 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 1bktA12 PRO 16 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1bktA12 PRO 16 HD2 0.02 -0.13 -0.74 -0.04 3.68 2.78 1bktA12 PRO 16 HD3 0.01 0.11 -0.03 -0.04 3.65 3.70 1bktA12 CYS 17 H 0.01 0.49 -0.42 -0.55 8.50 8.03 1bktA12 CYS 17 HA 0.01 0.07 0.23 -0.75 4.58 4.13 1bktA12 CYS 17 HB2 0.02 0.03 -0.07 -0.04 2.97 2.91 1bktA12 CYS 17 HB3 0.02 -0.02 -0.20 -0.04 2.97 2.73 1bktA12 LYS 18 H -0.02 0.61 -0.18 -0.55 8.42 8.28 1bktA12 LYS 18 HA -0.05 -0.01 0.18 -0.75 4.32 3.69 1bktA12 LYS 18 HB2 -0.08 0.04 0.00 -0.04 1.87 1.79 1bktA12 LYS 18 HB3 -0.08 0.09 -0.09 -0.04 1.79 1.67 1bktA12 LYS 18 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.26 1bktA12 LYS 18 HG3 -0.02 0.16 0.17 -0.04 1.46 1.72 1bktA12 LYS 18 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.53 1bktA12 LYS 18 HD3 -0.03 0.06 -0.32 -0.04 1.68 1.35 1bktA12 LYS 18 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1bktA12 LYS 18 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1bktA12 ASP 19 H -0.02 0.48 -0.31 -0.55 8.40 8.01 1bktA12 ASP 19 HA -0.02 0.00 0.35 -0.75 4.63 4.21 1bktA12 ASP 19 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 1bktA12 ASP 19 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.70 1bktA12 ALA 20 H -0.01 0.32 -0.68 -0.55 8.40 7.48 1bktA12 ALA 20 HA -0.01 0.05 0.70 -0.75 4.34 4.33 1bktA12 ALA 20 HB3 -0.00 -0.04 0.08 -0.04 1.41 1.41 1bktA12 GLY 21 H -0.02 0.31 -0.32 -0.55 8.43 7.86 1bktA12 GLY 21 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1bktA12 GLY 21 HA3 -0.01 0.09 0.84 -0.51 4.01 4.42 1bktA12 MET 22 H -0.03 0.17 0.18 -0.55 8.47 8.25 1bktA12 MET 22 HA -0.01 0.11 0.71 -0.75 4.52 4.58 1bktA12 MET 22 HB2 -0.01 -0.16 -0.81 -0.04 2.15 1.13 1bktA12 MET 22 HB3 0.01 -0.23 -0.06 -0.04 2.03 1.71 1bktA12 MET 22 HG2 -0.00 0.08 -0.55 -0.04 2.63 2.12 1bktA12 MET 22 HG3 0.01 -0.12 -0.19 -0.04 2.56 2.22 1bktA12 MET 22 HE3 0.00 -0.00 -0.11 -0.04 2.10 1.95 1bktA12 ARG 23 H -0.02 0.06 -0.08 -0.55 8.46 7.86 1bktA12 ARG 23 HA -0.28 0.22 0.92 -0.75 4.34 4.45 1bktA12 ARG 23 HB2 -0.04 0.31 0.22 -0.04 1.90 2.35 1bktA12 ARG 23 HB3 -0.82 -0.03 0.04 -0.04 1.80 0.95 1bktA12 ARG 23 HG2 -0.15 0.06 -0.05 -0.04 1.67 1.50 1bktA12 ARG 23 HG3 -0.05 -0.13 -0.22 -0.04 1.67 1.23 1bktA12 ARG 23 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1bktA12 ARG 23 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1bktA12 PHE 24 H 0.13 0.17 0.12 -0.55 8.34 8.21 1bktA12 PHE 24 HA 0.00 0.22 0.90 -0.75 4.62 4.99 1bktA12 PHE 24 HB2 0.00 0.01 -0.04 -0.04 3.15 3.09 1bktA12 PHE 24 HB3 0.01 -0.00 0.19 -0.04 3.06 3.21 1bktA12 PHE 24 HD2 0.00 0.09 0.07 -0.04 7.28 7.40 1bktA12 PHE 24 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 1bktA12 PHE 24 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1bktA12 GLY 25 H 0.19 0.28 0.22 -0.55 8.43 8.57 1bktA12 GLY 25 HA2 0.08 0.30 0.78 -0.51 4.01 4.66 1bktA12 GLY 25 HA3 0.06 -0.13 -0.24 -0.51 4.01 3.20 1bktA12 LYS 26 H 0.04 0.74 0.30 -0.55 8.42 8.95 1bktA12 LYS 26 HA 0.04 0.01 0.77 -0.75 4.32 4.39 1bktA12 LYS 26 HB2 0.02 0.05 -0.07 -0.04 1.87 1.83 1bktA12 LYS 26 HB3 0.01 0.07 -0.05 -0.04 1.79 1.79 1bktA12 LYS 26 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1bktA12 LYS 26 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1bktA12 LYS 26 HD2 0.06 -0.20 -0.75 -0.04 1.69 0.75 1bktA12 LYS 26 HD3 0.02 0.06 -0.29 -0.04 1.68 1.42 1bktA12 LYS 26 HE2 -0.07 0.02 -0.09 -0.04 2.99 2.81 1bktA12 LYS 26 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.86 1bktA12 CYS 27 H 0.03 0.13 0.03 -0.55 8.50 8.13 1bktA12 CYS 27 HA 0.01 0.15 0.74 -0.75 4.58 4.73 1bktA12 CYS 27 HB2 0.01 0.02 -0.37 -0.04 2.97 2.58 1bktA12 CYS 27 HB3 0.01 0.06 -0.20 -0.04 2.97 2.80 1bktA12 ILE 28 H 0.00 0.52 0.13 -0.55 8.25 8.35 1bktA12 ILE 28 HA 0.00 0.24 0.87 -0.75 4.18 4.54 1bktA12 ILE 28 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 1bktA12 ILE 28 HG12 0.01 0.08 -0.23 -0.04 1.49 1.30 1bktA12 ILE 28 HG13 0.01 -0.03 -0.41 -0.04 1.21 0.74 1bktA12 ILE 28 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1bktA12 ILE 28 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1bktA12 ASN 29 H -0.00 0.16 0.11 -0.55 8.53 8.26 1bktA12 ASN 29 HA -0.00 0.26 0.76 -0.75 4.76 5.02 1bktA12 ASN 29 HB2 -0.00 0.05 0.20 -0.04 2.88 3.09 1bktA12 ASN 29 HB3 -0.00 0.05 0.02 -0.04 2.79 2.82 1bktA12 ASN 29 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1bktA12 ASN 29 HD22 0.00 0.05 -0.02 -0.04 7.74 7.72 1bktA12 GLY 30 H -0.01 0.15 -0.42 -0.55 8.43 7.61 1bktA12 GLY 30 HA2 -0.02 0.10 0.31 -0.51 4.01 3.89 1bktA12 GLY 30 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 1bktA12 LYS 31 H -0.00 -0.03 -0.44 -0.55 8.42 7.38 1bktA12 LYS 31 HA -0.01 0.27 0.94 -0.75 4.32 4.77 1bktA12 LYS 31 HB2 -0.00 0.06 -0.08 -0.04 1.87 1.80 1bktA12 LYS 31 HB3 -0.00 -0.07 -0.03 -0.04 1.79 1.65 1bktA12 LYS 31 HG2 0.00 0.16 -0.07 -0.04 1.46 1.51 1bktA12 LYS 31 HG3 0.00 0.06 0.17 -0.04 1.46 1.65 1bktA12 LYS 31 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 1bktA12 LYS 31 HD3 0.00 0.06 -0.11 -0.04 1.68 1.59 1bktA12 LYS 31 HE2 -0.00 -0.05 -0.29 -0.04 2.99 2.60 1bktA12 LYS 31 HE3 -0.00 -0.01 -0.13 -0.04 2.99 2.81 1bktA12 CYS 32 H 0.00 0.53 0.27 -0.55 8.50 8.75 1bktA12 CYS 32 HA 0.01 0.11 0.63 -0.75 4.58 4.57 1bktA12 CYS 32 HB2 0.01 0.05 -0.07 -0.04 2.97 2.92 1bktA12 CYS 32 HB3 0.01 -0.16 0.12 -0.04 2.97 2.90 1bktA12 ASP 33 H 0.02 0.58 0.33 -0.55 8.40 8.78 1bktA12 ASP 33 HA 0.02 0.05 0.90 -0.75 4.63 4.84 1bktA12 ASP 33 HB2 0.01 -0.04 -0.13 -0.04 2.71 2.51 1bktA12 ASP 33 HB3 0.02 0.01 -0.00 -0.04 2.70 2.68 1bktA12 CYS 34 H 0.03 0.14 -0.64 -0.55 8.50 7.47 1bktA12 CYS 34 HA 0.06 0.11 0.87 -0.75 4.58 4.88 1bktA12 CYS 34 HB2 0.03 0.38 -0.12 -0.04 2.97 3.22 1bktA12 CYS 34 HB3 0.04 -0.06 0.04 -0.04 2.97 2.95 1bktA12 THR 35 H 0.13 0.42 0.06 -0.55 8.28 8.34 1bktA12 THR 35 HA 0.08 0.26 0.80 -0.75 4.39 4.77 1bktA12 THR 35 HB 0.31 -0.16 0.08 -0.04 4.32 4.51 1bktA12 THR 35 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1bktA12 PRO 36 HA 0.04 -0.03 0.54 -0.51 4.44 4.48 1bktA12 PRO 36 HB2 0.02 0.02 0.11 -0.04 2.28 2.39 1bktA12 PRO 36 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1bktA12 PRO 36 HG2 0.03 -0.05 -0.08 -0.04 2.03 1.89 1bktA12 PRO 36 HG3 0.02 0.23 0.01 -0.04 2.03 2.25 1bktA12 PRO 36 HD2 0.05 0.19 0.00 -0.04 3.68 3.88 1bktA12 PRO 36 HD3 0.05 0.02 -0.41 -0.04 3.65 3.26 1bktA12 LYS 37 H 0.02 0.20 0.05 -0.55 8.42 8.14 1bktA12 LYS 37 HA 0.04 0.24 0.65 -0.75 4.32 4.50 1bktA12 LYS 37 HB2 0.03 -0.00 -0.04 -0.04 1.87 1.82 1bktA12 LYS 37 HB3 0.01 0.03 0.06 -0.04 1.79 1.86 1bktA12 LYS 37 HG2 0.04 0.03 0.02 -0.04 1.46 1.50 1bktA12 LYS 37 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 1bktA12 LYS 37 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 1bktA12 LYS 37 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1bktA12 LYS 37 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1bktA12 LYS 37 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97