============================================================================= 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 9.571 -17.615 -6.213 -99.200 -91.000 PHE 24 1.000 0.337 -12.045 6.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bktA1 VAL 1 HA 0.02 -0.02 0.30 -0.75 4.13 3.67 1bktA1 VAL 1 HB 0.01 -0.12 0.13 -0.04 2.12 2.09 1bktA1 VAL 1 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 1bktA1 VAL 1 HG23 0.01 0.04 -0.06 -0.04 0.95 0.89 1bktA1 GLY 2 H 0.01 0.06 0.17 -0.55 8.43 8.12 1bktA1 GLY 2 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 1bktA1 GLY 2 HA3 0.01 0.03 0.34 -0.51 4.01 3.87 1bktA1 ILE 3 H 0.01 0.06 -0.03 -0.55 8.25 7.73 1bktA1 ILE 3 HA 0.00 0.32 0.83 -0.75 4.18 4.58 1bktA1 ILE 3 HB 0.00 0.08 0.02 -0.04 1.89 1.96 1bktA1 ILE 3 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1bktA1 ILE 3 HG13 0.00 -0.34 0.19 -0.04 1.21 1.02 1bktA1 ILE 3 HG23 0.01 0.03 -0.26 -0.04 0.93 0.67 1bktA1 ILE 3 HD13 0.01 0.04 -0.12 -0.04 0.88 0.77 1bktA1 ASN 4 H 0.00 0.03 0.12 -0.55 8.53 8.13 1bktA1 ASN 4 HA 0.00 0.08 0.38 -0.75 4.76 4.47 1bktA1 ASN 4 HB2 0.00 0.22 -0.32 -0.04 2.88 2.75 1bktA1 ASN 4 HB3 0.00 -0.01 -0.00 -0.04 2.79 2.74 1bktA1 ASN 4 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.04 1bktA1 ASN 4 HD22 -0.00 -0.03 0.23 -0.04 7.74 7.90 1bktA1 VAL 5 H 0.00 0.04 0.23 -0.55 8.24 7.96 1bktA1 VAL 5 HA -0.00 0.24 0.89 -0.75 4.13 4.51 1bktA1 VAL 5 HB 0.00 -0.08 -0.00 -0.04 2.12 2.00 1bktA1 VAL 5 HG13 0.00 0.06 -0.01 -0.04 0.97 0.98 1bktA1 VAL 5 HG23 0.00 0.00 -0.19 -0.04 0.95 0.73 1bktA1 LYS 6 H -0.00 0.22 0.17 -0.55 8.42 8.25 1bktA1 LYS 6 HA -0.01 0.11 0.98 -0.75 4.32 4.65 1bktA1 LYS 6 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1bktA1 LYS 6 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1bktA1 LYS 6 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1bktA1 LYS 6 HG3 -0.02 0.21 0.05 -0.04 1.46 1.66 1bktA1 LYS 6 HD2 -0.01 -0.02 -0.15 -0.04 1.69 1.46 1bktA1 LYS 6 HD3 -0.01 -0.07 -0.21 -0.04 1.68 1.35 1bktA1 LYS 6 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1bktA1 LYS 6 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1bktA1 CYS 7 H -0.02 0.48 0.21 -0.55 8.50 8.62 1bktA1 CYS 7 HA -0.02 0.11 0.71 -0.75 4.58 4.62 1bktA1 CYS 7 HB2 -0.01 -0.04 -0.06 -0.04 2.97 2.82 1bktA1 CYS 7 HB3 -0.00 0.02 -0.34 -0.04 2.97 2.60 1bktA1 LYS 8 H -0.08 -0.10 0.20 -0.55 8.42 7.88 1bktA1 LYS 8 HA -0.19 0.24 0.78 -0.75 4.32 4.40 1bktA1 LYS 8 HB2 -0.35 -0.10 0.10 -0.04 1.87 1.48 1bktA1 LYS 8 HB3 -0.46 0.06 0.05 -0.04 1.79 1.40 1bktA1 LYS 8 HG2 -0.08 -0.04 -0.18 -0.04 1.46 1.12 1bktA1 LYS 8 HG3 -0.08 0.03 -0.02 -0.04 1.46 1.34 1bktA1 LYS 8 HD2 -0.09 -0.00 -0.00 -0.04 1.69 1.54 1bktA1 LYS 8 HD3 -0.09 0.18 -0.13 -0.04 1.68 1.60 1bktA1 LYS 8 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 1bktA1 LYS 8 HE3 -0.04 0.03 -0.16 -0.04 2.99 2.78 1bktA1 HIS 9 H -0.09 -0.14 0.25 -0.55 8.41 7.89 1bktA1 HIS 9 HA 0.01 0.34 0.77 -0.75 4.63 5.00 1bktA1 HIS 9 HB2 0.01 -0.19 0.10 -0.04 3.26 3.15 1bktA1 HIS 9 HB3 0.01 0.05 0.16 -0.04 3.20 3.37 1bktA1 HIS 9 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.89 1bktA1 HIS 9 HE1 0.00 0.06 -0.03 -0.04 7.75 7.74 1bktA1 SER 10 H 0.13 0.32 0.13 -0.55 8.46 8.49 1bktA1 SER 10 HA 0.05 0.04 0.38 -0.75 4.49 4.21 1bktA1 SER 10 HB2 0.04 0.05 0.15 -0.04 3.95 4.16 1bktA1 SER 10 HB3 0.04 0.30 0.28 -0.04 3.93 4.51 1bktA1 GLY 11 H 0.10 -0.11 -0.93 -0.55 8.43 6.95 1bktA1 GLY 11 HA2 0.06 0.26 0.78 -0.51 4.01 4.59 1bktA1 GLY 11 HA3 0.06 0.13 0.24 -0.51 4.01 3.93 1bktA1 GLN 12 H 0.10 -0.04 0.00 -0.55 8.47 7.98 1bktA1 GLN 12 HA 0.04 0.17 0.36 -0.75 4.36 4.17 1bktA1 GLN 12 HB2 0.05 -0.23 0.28 -0.04 2.15 2.21 1bktA1 GLN 12 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1bktA1 GLN 12 HG2 0.05 0.07 0.11 -0.04 2.40 2.58 1bktA1 GLN 12 HG3 -0.01 -0.03 0.14 -0.04 2.39 2.45 1bktA1 GLN 12 HE21 -0.02 -0.07 0.06 -0.04 6.97 6.89 1bktA1 GLN 12 HE22 -0.01 0.14 0.11 -0.04 7.69 7.90 1bktA1 CYS 13 H 0.04 -0.09 -0.82 -0.55 8.50 7.08 1bktA1 CYS 13 HA 0.02 0.17 0.53 -0.75 4.58 4.55 1bktA1 CYS 13 HB2 0.02 0.02 -0.18 -0.04 2.97 2.79 1bktA1 CYS 13 HB3 0.04 -0.08 -0.24 -0.04 2.97 2.65 1bktA1 LEU 14 H 0.05 -0.07 -0.44 -0.55 8.37 7.36 1bktA1 LEU 14 HA 0.05 0.02 0.13 -0.75 4.35 3.80 1bktA1 LEU 14 HB2 0.09 0.15 0.24 -0.04 1.64 2.08 1bktA1 LEU 14 HB3 0.05 0.04 0.22 -0.04 1.64 1.91 1bktA1 LEU 14 HG 0.05 0.01 0.13 -0.04 1.64 1.79 1bktA1 LEU 14 HD13 0.16 0.00 0.14 -0.04 0.93 1.19 1bktA1 LEU 14 HD23 0.02 0.02 -0.22 -0.04 0.89 0.66 1bktA1 LYS 15 H 0.02 0.43 -0.20 -0.55 8.42 8.13 1bktA1 LYS 15 HA 0.00 0.06 0.35 -0.75 4.32 3.98 1bktA1 LYS 15 HB2 0.02 0.06 0.00 -0.04 1.87 1.91 1bktA1 LYS 15 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1bktA1 LYS 15 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 1bktA1 LYS 15 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 1bktA1 LYS 15 HD2 0.00 0.02 -0.02 -0.04 1.69 1.66 1bktA1 LYS 15 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1bktA1 LYS 15 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1bktA1 LYS 15 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1bktA1 PRO 16 HA -0.00 0.09 0.36 -0.51 4.44 4.39 1bktA1 PRO 16 HB2 0.00 0.00 -0.09 -0.04 2.28 2.15 1bktA1 PRO 16 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1bktA1 PRO 16 HG2 0.01 0.12 0.02 -0.04 2.03 2.14 1bktA1 PRO 16 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1bktA1 PRO 16 HD2 0.02 -0.16 -0.71 -0.04 3.68 2.78 1bktA1 PRO 16 HD3 0.01 0.13 -0.03 -0.04 3.65 3.72 1bktA1 CYS 17 H 0.01 0.50 -0.41 -0.55 8.50 8.05 1bktA1 CYS 17 HA 0.00 0.07 0.23 -0.75 4.58 4.13 1bktA1 CYS 17 HB2 0.02 0.03 -0.08 -0.04 2.97 2.89 1bktA1 CYS 17 HB3 0.01 -0.02 -0.22 -0.04 2.97 2.70 1bktA1 LYS 18 H -0.02 0.59 -0.24 -0.55 8.42 8.19 1bktA1 LYS 18 HA -0.06 0.15 0.15 -0.75 4.32 3.81 1bktA1 LYS 18 HB2 -0.08 0.13 0.04 -0.04 1.87 1.92 1bktA1 LYS 18 HB3 -0.04 0.04 0.15 -0.04 1.79 1.90 1bktA1 LYS 18 HG2 -0.07 -0.07 -0.00 -0.04 1.46 1.28 1bktA1 LYS 18 HG3 -0.05 -0.03 -0.21 -0.04 1.46 1.13 1bktA1 LYS 18 HD2 -0.08 0.12 0.15 -0.04 1.69 1.83 1bktA1 LYS 18 HD3 -0.16 0.09 0.14 -0.04 1.68 1.71 1bktA1 LYS 18 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1bktA1 LYS 18 HE3 -0.09 -0.02 0.05 -0.04 2.99 2.89 1bktA1 ASP 19 H -0.02 0.50 -0.22 -0.55 8.40 8.11 1bktA1 ASP 19 HA -0.02 -0.00 0.34 -0.75 4.63 4.19 1bktA1 ASP 19 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1bktA1 ASP 19 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.72 1bktA1 ALA 20 H -0.01 0.28 -0.78 -0.55 8.40 7.35 1bktA1 ALA 20 HA -0.01 0.05 0.70 -0.75 4.34 4.32 1bktA1 ALA 20 HB3 -0.00 -0.04 0.06 -0.04 1.41 1.38 1bktA1 GLY 21 H -0.02 0.38 -0.23 -0.55 8.43 8.02 1bktA1 GLY 21 HA2 -0.02 0.00 0.32 -0.51 4.01 3.80 1bktA1 GLY 21 HA3 -0.01 0.07 0.83 -0.51 4.01 4.39 1bktA1 MET 22 H -0.03 0.27 0.19 -0.55 8.47 8.35 1bktA1 MET 22 HA -0.02 0.08 0.73 -0.75 4.52 4.56 1bktA1 MET 22 HB2 -0.01 -0.13 -0.63 -0.04 2.15 1.33 1bktA1 MET 22 HB3 0.00 -0.21 -0.00 -0.04 2.03 1.78 1bktA1 MET 22 HG2 -0.00 0.13 -0.47 -0.04 2.63 2.24 1bktA1 MET 22 HG3 0.01 -0.02 -0.16 -0.04 2.56 2.35 1bktA1 MET 22 HE3 0.01 0.01 -0.01 -0.04 2.10 2.08 1bktA1 ARG 23 H -0.03 0.05 -0.08 -0.55 8.46 7.84 1bktA1 ARG 23 HA -0.29 0.23 0.92 -0.75 4.34 4.44 1bktA1 ARG 23 HB2 -0.03 0.23 0.11 -0.04 1.90 2.18 1bktA1 ARG 23 HB3 -0.83 -0.00 0.00 -0.04 1.80 0.93 1bktA1 ARG 23 HG2 -0.13 0.07 -0.13 -0.04 1.67 1.45 1bktA1 ARG 23 HG3 -0.03 -0.26 -0.10 -0.04 1.67 1.24 1bktA1 ARG 23 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1bktA1 ARG 23 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.09 1bktA1 PHE 24 H 0.12 0.12 0.05 -0.55 8.34 8.08 1bktA1 PHE 24 HA 0.00 0.23 0.89 -0.75 4.62 4.99 1bktA1 PHE 24 HB2 0.00 0.04 -0.00 -0.04 3.15 3.15 1bktA1 PHE 24 HB3 0.01 -0.02 0.21 -0.04 3.06 3.21 1bktA1 PHE 24 HD2 0.00 0.08 0.06 -0.04 7.28 7.38 1bktA1 PHE 24 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1bktA1 PHE 24 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1bktA1 GLY 25 H 0.20 0.24 0.23 -0.55 8.43 8.55 1bktA1 GLY 25 HA2 0.07 0.32 0.85 -0.51 4.01 4.74 1bktA1 GLY 25 HA3 0.07 -0.18 -0.10 -0.51 4.01 3.28 1bktA1 LYS 26 H 0.04 0.65 0.25 -0.55 8.42 8.80 1bktA1 LYS 26 HA 0.03 0.01 0.68 -0.75 4.32 4.29 1bktA1 LYS 26 HB2 0.02 0.08 -0.23 -0.04 1.87 1.69 1bktA1 LYS 26 HB3 0.03 0.02 -0.17 -0.04 1.79 1.62 1bktA1 LYS 26 HG2 0.01 0.02 -0.12 -0.04 1.46 1.32 1bktA1 LYS 26 HG3 0.01 0.03 -0.37 -0.04 1.46 1.09 1bktA1 LYS 26 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1bktA1 LYS 26 HD3 0.02 -0.24 0.14 -0.04 1.68 1.56 1bktA1 LYS 26 HE2 0.01 0.09 0.14 -0.04 2.99 3.18 1bktA1 LYS 26 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1bktA1 CYS 27 H 0.03 0.13 0.03 -0.55 8.50 8.14 1bktA1 CYS 27 HA 0.01 0.17 0.78 -0.75 4.58 4.79 1bktA1 CYS 27 HB2 0.02 0.00 -0.45 -0.04 2.97 2.50 1bktA1 CYS 27 HB3 0.01 0.06 -0.23 -0.04 2.97 2.77 1bktA1 ILE 28 H 0.00 0.53 0.13 -0.55 8.25 8.36 1bktA1 ILE 28 HA 0.00 0.23 0.82 -0.75 4.18 4.48 1bktA1 ILE 28 HB 0.00 -0.09 0.10 -0.04 1.89 1.86 1bktA1 ILE 28 HG12 0.01 -0.01 -0.40 -0.04 1.49 1.05 1bktA1 ILE 28 HG13 0.01 0.02 -0.13 -0.04 1.21 1.06 1bktA1 ILE 28 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 1bktA1 ILE 28 HD13 0.01 0.05 -0.20 -0.04 0.88 0.70 1bktA1 ASN 29 H -0.00 0.15 0.11 -0.55 8.53 8.24 1bktA1 ASN 29 HA -0.00 0.25 0.75 -0.75 4.76 5.01 1bktA1 ASN 29 HB2 -0.00 0.05 0.20 -0.04 2.88 3.09 1bktA1 ASN 29 HB3 -0.00 0.05 0.02 -0.04 2.79 2.82 1bktA1 ASN 29 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1bktA1 ASN 29 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1bktA1 GLY 30 H -0.01 0.15 -0.41 -0.55 8.43 7.61 1bktA1 GLY 30 HA2 -0.02 0.13 0.32 -0.51 4.01 3.92 1bktA1 GLY 30 HA3 -0.01 0.21 0.75 -0.51 4.01 4.44 1bktA1 LYS 31 H -0.01 -0.04 -0.42 -0.55 8.42 7.40 1bktA1 LYS 31 HA -0.01 0.21 0.88 -0.75 4.32 4.65 1bktA1 LYS 31 HB2 -0.00 0.06 -0.04 -0.04 1.87 1.85 1bktA1 LYS 31 HB3 -0.00 -0.07 -0.01 -0.04 1.79 1.68 1bktA1 LYS 31 HG2 0.00 0.13 0.05 -0.04 1.46 1.60 1bktA1 LYS 31 HG3 -0.00 0.16 0.13 -0.04 1.46 1.71 1bktA1 LYS 31 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1bktA1 LYS 31 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1bktA1 LYS 31 HE2 -0.00 -0.01 -0.15 -0.04 2.99 2.79 1bktA1 LYS 31 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1bktA1 CYS 32 H 0.00 0.52 0.31 -0.55 8.50 8.78 1bktA1 CYS 32 HA 0.01 0.11 0.69 -0.75 4.58 4.63 1bktA1 CYS 32 HB2 0.01 0.01 -0.05 -0.04 2.97 2.90 1bktA1 CYS 32 HB3 0.01 -0.15 0.11 -0.04 2.97 2.90 1bktA1 ASP 33 H 0.02 0.51 0.34 -0.55 8.40 8.72 1bktA1 ASP 33 HA 0.02 0.04 0.61 -0.75 4.63 4.54 1bktA1 ASP 33 HB2 0.01 -0.06 -0.18 -0.04 2.71 2.45 1bktA1 ASP 33 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 1bktA1 CYS 34 H 0.03 0.04 -0.29 -0.55 8.50 7.73 1bktA1 CYS 34 HA 0.06 0.12 0.94 -0.75 4.58 4.95 1bktA1 CYS 34 HB2 0.03 0.36 0.01 -0.04 2.97 3.33 1bktA1 CYS 34 HB3 0.04 -0.12 0.08 -0.04 2.97 2.93 1bktA1 THR 35 H 0.12 0.41 0.05 -0.55 8.28 8.32 1bktA1 THR 35 HA 0.08 0.24 0.78 -0.75 4.39 4.73 1bktA1 THR 35 HB 0.34 -0.18 0.06 -0.04 4.32 4.50 1bktA1 THR 35 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 1bktA1 PRO 36 HA 0.03 -0.20 0.27 -0.51 4.44 4.03 1bktA1 PRO 36 HB2 0.02 0.03 0.08 -0.04 2.28 2.36 1bktA1 PRO 36 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1bktA1 PRO 36 HG2 0.03 -0.03 -0.07 -0.04 2.03 1.91 1bktA1 PRO 36 HG3 0.02 0.20 0.00 -0.04 2.03 2.21 1bktA1 PRO 36 HD2 0.05 0.19 -0.06 -0.04 3.68 3.82 1bktA1 PRO 36 HD3 0.04 0.08 -0.35 -0.04 3.65 3.38 1bktA1 LYS 37 H 0.01 0.13 0.05 -0.55 8.42 8.06 1bktA1 LYS 37 HA 0.03 0.05 0.15 -0.75 4.32 3.80 1bktA1 LYS 37 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1bktA1 LYS 37 HB3 0.00 0.03 0.07 -0.04 1.79 1.86 1bktA1 LYS 37 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1bktA1 LYS 37 HG3 0.01 0.02 -0.04 -0.04 1.46 1.42 1bktA1 LYS 37 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1bktA1 LYS 37 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1bktA1 LYS 37 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1bktA1 LYS 37 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96