============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 9 0.900 11.667 7.033 0.520 -99.200 -91.000 PHE 24 1.000 -3.886 0.965 -9.058 -99.200 -91.000 HIS 33 0.900 -4.750 3.971 -1.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4uA9 VAL 1 HA 0.02 -0.06 0.20 -0.75 4.13 3.54 2k4uA9 VAL 1 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2k4uA9 VAL 1 HG13 0.01 -0.01 0.05 -0.04 0.97 0.98 2k4uA9 VAL 1 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2k4uA9 GLY 2 H 0.03 0.01 0.10 -0.55 8.43 8.02 2k4uA9 GLY 2 HA2 0.02 -0.06 0.27 -0.51 4.01 3.72 2k4uA9 GLY 2 HA3 0.06 -0.03 0.65 -0.51 4.01 4.19 2k4uA9 ILE 3 H 0.03 0.17 0.24 -0.55 8.25 8.15 2k4uA9 ILE 3 HA 0.02 0.18 0.69 -0.75 4.18 4.31 2k4uA9 ILE 3 HB 0.01 -0.08 0.05 -0.04 1.89 1.84 2k4uA9 ILE 3 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.94 2k4uA9 ILE 3 HG23 0.01 0.02 -0.23 -0.04 0.93 0.69 2k4uA9 ILE 3 HD13 0.01 0.00 -0.23 -0.04 0.88 0.62 2k4uA9 ILE 3 HG12 0.01 -0.04 -0.14 -0.04 1.49 1.28 2k4uA9 ASN 4 H 0.01 0.14 0.02 -0.55 8.53 8.16 2k4uA9 ASN 4 HA 0.02 0.21 0.87 -0.75 4.76 5.10 2k4uA9 ASN 4 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 2k4uA9 ASN 4 HD21 0.01 -0.03 0.06 -0.04 7.03 7.02 2k4uA9 ASN 4 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2k4uA9 ASN 4 HB2 0.01 0.08 -0.12 -0.04 2.88 2.81 2k4uA9 VAL 5 H 0.02 0.33 0.08 -0.55 8.24 8.12 2k4uA9 VAL 5 HA 0.01 0.13 0.78 -0.75 4.13 4.29 2k4uA9 VAL 5 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 2k4uA9 VAL 5 HG13 0.01 0.05 0.05 -0.04 0.97 1.03 2k4uA9 VAL 5 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.73 2k4uA9 LYS 6 H 0.01 0.11 0.15 -0.55 8.42 8.14 2k4uA9 LYS 6 HA 0.01 0.20 0.67 -0.75 4.32 4.44 2k4uA9 LYS 6 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2k4uA9 LYS 6 HG3 0.00 0.11 0.13 -0.04 1.46 1.65 2k4uA9 LYS 6 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 2k4uA9 LYS 6 HE3 -0.01 0.05 0.03 -0.04 2.99 3.02 2k4uA9 LYS 6 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 2k4uA9 LYS 6 HG2 -0.00 0.02 0.13 -0.04 1.46 1.56 2k4uA9 LYS 6 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 2k4uA9 LYS 6 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2k4uA9 CYS 7 H 0.00 0.38 0.10 -0.55 8.50 8.44 2k4uA9 CYS 7 HA 0.01 0.06 0.48 -0.75 4.58 4.39 2k4uA9 CYS 7 HB3 0.02 0.15 -0.32 -0.04 2.97 2.79 2k4uA9 CYS 7 HB2 0.02 -0.21 -0.19 -0.04 2.97 2.55 2k4uA9 LYS 8 H 0.01 0.02 0.06 -0.55 8.42 7.96 2k4uA9 LYS 8 HA -0.09 0.26 0.75 -0.75 4.32 4.49 2k4uA9 LYS 8 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 2k4uA9 LYS 8 HG3 -0.06 0.05 0.02 -0.04 1.46 1.42 2k4uA9 LYS 8 HD3 0.09 -0.05 -0.05 -0.04 1.68 1.63 2k4uA9 LYS 8 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 2k4uA9 LYS 8 HB2 -0.01 0.02 -0.04 -0.04 1.87 1.79 2k4uA9 LYS 8 HG2 -0.22 0.03 0.10 -0.04 1.46 1.34 2k4uA9 LYS 8 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2k4uA9 LYS 8 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2k4uA9 HIS 9 H 0.06 -0.13 -0.01 -0.55 8.41 7.78 2k4uA9 HIS 9 HA 0.01 0.28 0.73 -0.75 4.63 4.89 2k4uA9 HIS 9 HB2 0.00 -0.15 0.10 -0.04 3.26 3.17 2k4uA9 HIS 9 HB3 0.00 0.02 0.09 -0.04 3.20 3.27 2k4uA9 HIS 9 HD2 0.00 -0.07 -0.12 -0.04 6.97 6.74 2k4uA9 HIS 9 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 2k4uA9 SER 10 H 0.13 -0.05 0.13 -0.55 8.46 8.12 2k4uA9 SER 10 HA 0.05 -0.00 0.54 -0.75 4.49 4.32 2k4uA9 SER 10 HB3 0.06 0.29 0.16 -0.04 3.93 4.39 2k4uA9 SER 10 HB2 0.03 0.08 0.12 -0.04 3.95 4.15 2k4uA9 ARG 11 H 0.03 0.22 0.17 -0.55 8.46 8.33 2k4uA9 ARG 11 HA -0.01 0.18 0.42 -0.75 4.34 4.18 2k4uA9 ARG 11 HB3 -0.01 0.10 0.11 -0.04 1.80 1.95 2k4uA9 ARG 11 HG3 -0.01 -0.07 0.12 -0.04 1.67 1.66 2k4uA9 ARG 11 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.16 2k4uA9 ARG 11 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.96 2k4uA9 ARG 11 HG2 -0.02 0.09 0.08 -0.04 1.67 1.77 2k4uA9 ARG 11 HD2 -0.04 0.04 0.04 -0.04 3.22 3.22 2k4uA9 GLN 12 H 0.04 -0.10 -0.18 -0.55 8.47 7.69 2k4uA9 GLN 12 HA 0.02 0.16 0.43 -0.75 4.36 4.21 2k4uA9 GLN 12 HB3 0.03 0.13 0.10 -0.04 2.02 2.24 2k4uA9 GLN 12 HG3 0.09 -0.21 0.08 -0.04 2.39 2.30 2k4uA9 GLN 12 HE21 0.03 0.01 0.00 -0.04 6.97 6.98 2k4uA9 GLN 12 HE22 0.04 0.11 -0.01 -0.04 7.69 7.78 2k4uA9 GLN 12 HB2 0.04 -0.09 -0.01 -0.04 2.15 2.04 2k4uA9 GLN 12 HG2 0.04 0.09 0.02 -0.04 2.40 2.51 2k4uA9 CYS 13 H 0.02 0.33 -0.41 -0.55 8.50 7.90 2k4uA9 CYS 13 HA 0.01 0.15 0.56 -0.75 4.58 4.54 2k4uA9 CYS 13 HB3 0.02 0.17 -0.08 -0.04 2.97 3.04 2k4uA9 CYS 13 HB2 0.03 -0.06 -0.13 -0.04 2.97 2.76 2k4uA9 LEU 14 H -0.00 0.20 -0.17 -0.55 8.37 7.85 2k4uA9 LEU 14 HA -0.02 0.06 0.36 -0.75 4.35 4.00 2k4uA9 LEU 14 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 2k4uA9 LEU 14 HG -0.04 0.09 0.04 -0.04 1.64 1.70 2k4uA9 LEU 14 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 2k4uA9 LEU 14 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.78 2k4uA9 LEU 14 HB2 -0.02 0.13 0.18 -0.04 1.64 1.88 2k4uA9 LYS 15 H -0.00 0.15 -0.35 -0.55 8.42 7.66 2k4uA9 LYS 15 HA -0.00 0.04 0.38 -0.75 4.32 3.97 2k4uA9 LYS 15 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 2k4uA9 LYS 15 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 2k4uA9 LYS 15 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2k4uA9 LYS 15 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2k4uA9 LYS 15 HB2 0.00 0.07 0.09 -0.04 1.87 1.99 2k4uA9 LYS 15 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2k4uA9 LYS 15 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2k4uA9 LYS 15 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2k4uA9 PRO 16 HA 0.00 0.06 0.34 -0.51 4.44 4.32 2k4uA9 PRO 16 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2k4uA9 PRO 16 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2k4uA9 PRO 16 HD3 0.00 0.09 0.11 -0.04 3.65 3.82 2k4uA9 PRO 16 HB2 0.00 0.02 -0.04 -0.04 2.28 2.23 2k4uA9 PRO 16 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 2k4uA9 PRO 16 HD2 0.00 0.00 -0.18 -0.04 3.68 3.46 2k4uA9 CYS 17 H -0.00 0.54 -0.22 -0.55 8.50 8.27 2k4uA9 CYS 17 HA -0.01 -0.03 0.30 -0.75 4.58 4.09 2k4uA9 CYS 17 HB3 -0.01 0.10 -0.17 -0.04 2.97 2.84 2k4uA9 CYS 17 HB2 -0.02 0.03 0.02 -0.04 2.97 2.97 2k4uA9 LYS 18 H -0.01 0.59 -0.14 -0.55 8.42 8.31 2k4uA9 LYS 18 HA 0.00 0.30 0.37 -0.75 4.32 4.24 2k4uA9 LYS 18 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 2k4uA9 LYS 18 HG3 -0.00 0.08 0.09 -0.04 1.46 1.59 2k4uA9 LYS 18 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 2k4uA9 LYS 18 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2k4uA9 LYS 18 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2k4uA9 LYS 18 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2k4uA9 LYS 18 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2k4uA9 LYS 18 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.88 2k4uA9 ASP 19 H -0.00 0.44 -0.13 -0.55 8.40 8.16 2k4uA9 ASP 19 HA 0.00 0.04 0.49 -0.75 4.63 4.40 2k4uA9 ASP 19 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 2k4uA9 ASP 19 HB2 -0.00 0.08 0.11 -0.04 2.71 2.86 2k4uA9 ALA 20 H 0.00 0.53 -0.17 -0.55 8.40 8.21 2k4uA9 ALA 20 HA 0.00 -0.00 0.44 -0.75 4.34 4.02 2k4uA9 ALA 20 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2k4uA9 GLY 21 H 0.00 0.29 -0.56 -0.55 8.43 7.62 2k4uA9 GLY 21 HA2 0.00 0.05 0.27 -0.51 4.01 3.83 2k4uA9 GLY 21 HA3 0.00 0.05 0.62 -0.51 4.01 4.17 2k4uA9 MET 22 H 0.00 0.25 -0.10 -0.55 8.47 8.08 2k4uA9 MET 22 HA 0.01 0.00 0.59 -0.75 4.52 4.37 2k4uA9 MET 22 HB3 0.01 -0.08 0.03 -0.04 2.03 1.94 2k4uA9 MET 22 HG3 0.00 -0.05 -0.23 -0.04 2.56 2.24 2k4uA9 MET 22 HE3 0.00 0.01 -0.20 -0.04 2.10 1.87 2k4uA9 MET 22 HB2 -0.00 0.12 -0.01 -0.04 2.15 2.22 2k4uA9 MET 22 HG2 -0.01 -0.08 -0.23 -0.04 2.63 2.27 2k4uA9 ARG 23 H 0.06 0.32 0.23 -0.55 8.46 8.51 2k4uA9 ARG 23 HA 0.04 0.21 0.79 -0.75 4.34 4.62 2k4uA9 ARG 23 HB3 0.13 -0.10 0.10 -0.04 1.80 1.88 2k4uA9 ARG 23 HG3 0.05 0.05 -0.01 -0.04 1.67 1.72 2k4uA9 ARG 23 HD3 0.07 -0.09 0.01 -0.04 3.22 3.18 2k4uA9 ARG 23 HB2 0.06 0.06 -0.06 -0.04 1.90 1.92 2k4uA9 ARG 23 HG2 0.20 -0.02 -0.17 -0.04 1.67 1.63 2k4uA9 ARG 23 HD2 0.05 0.06 -0.00 -0.04 3.22 3.28 2k4uA9 PHE 24 H 0.27 0.21 0.19 -0.55 8.34 8.46 2k4uA9 PHE 24 HA -0.04 0.10 0.64 -0.75 4.62 4.57 2k4uA9 PHE 24 HB3 -0.13 0.03 -0.09 -0.04 3.06 2.83 2k4uA9 PHE 24 HD2 0.01 -0.07 -0.10 -0.04 7.28 7.09 2k4uA9 PHE 24 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 2k4uA9 PHE 24 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2k4uA9 PHE 24 HB2 -0.08 -0.02 0.11 -0.04 3.15 3.12 2k4uA9 GLY 25 H -0.07 0.17 0.08 -0.55 8.43 8.06 2k4uA9 GLY 25 HA2 -0.08 0.31 0.58 -0.51 4.01 4.31 2k4uA9 GLY 25 HA3 -0.04 0.00 0.18 -0.51 4.01 3.65 2k4uA9 LYS 26 H -0.02 0.75 0.27 -0.55 8.42 8.87 2k4uA9 LYS 26 HA 0.04 0.02 0.56 -0.75 4.32 4.19 2k4uA9 LYS 26 HB3 0.21 0.03 -0.10 -0.04 1.79 1.90 2k4uA9 LYS 26 HG3 0.05 -0.07 0.17 -0.04 1.46 1.56 2k4uA9 LYS 26 HD3 0.06 -0.00 -0.02 -0.04 1.68 1.68 2k4uA9 LYS 26 HE3 0.07 0.04 -0.01 -0.04 2.99 3.05 2k4uA9 LYS 26 HB2 0.10 0.00 -0.26 -0.04 1.87 1.67 2k4uA9 LYS 26 HG2 0.08 0.14 0.07 -0.04 1.46 1.70 2k4uA9 LYS 26 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2k4uA9 LYS 26 HE2 0.14 -0.01 -0.08 -0.04 2.99 3.00 2k4uA9 CYS 27 H 0.06 0.09 0.22 -0.55 8.50 8.32 2k4uA9 CYS 27 HA 0.06 0.21 0.63 -0.75 4.58 4.72 2k4uA9 CYS 27 HB3 0.04 0.22 0.10 -0.04 2.97 3.29 2k4uA9 CYS 27 HB2 0.04 -0.24 -0.15 -0.04 2.97 2.59 2k4uA9 THR 28 H 0.06 0.89 0.36 -0.55 8.28 9.04 2k4uA9 THR 28 HA 0.02 0.06 0.63 -0.75 4.39 4.35 2k4uA9 THR 28 HB 0.05 0.02 -0.24 -0.04 4.32 4.11 2k4uA9 THR 28 HG23 -0.05 0.03 -0.13 -0.04 1.22 1.03 2k4uA9 ASN 29 H -0.00 0.16 0.12 -0.55 8.53 8.26 2k4uA9 ASN 29 HA -0.00 0.03 0.34 -0.75 4.76 4.37 2k4uA9 ASN 29 HB3 -0.00 0.16 -0.01 -0.04 2.79 2.90 2k4uA9 ASN 29 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 2k4uA9 ASN 29 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.71 2k4uA9 ASN 29 HB2 -0.01 -0.03 -0.06 -0.04 2.88 2.73 2k4uA9 GLY 30 H 0.01 0.01 -0.37 -0.55 8.43 7.53 2k4uA9 GLY 30 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 2k4uA9 GLY 30 HA3 -0.00 0.07 0.35 -0.51 4.01 3.91 2k4uA9 LYS 31 H 0.02 0.46 -0.30 -0.55 8.42 8.05 2k4uA9 LYS 31 HA 0.02 0.04 0.75 -0.75 4.32 4.38 2k4uA9 LYS 31 HB3 0.03 0.08 -0.08 -0.04 1.79 1.78 2k4uA9 LYS 31 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.38 2k4uA9 LYS 31 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 2k4uA9 LYS 31 HE3 0.01 0.09 -0.15 -0.04 2.99 2.90 2k4uA9 LYS 31 HB2 0.02 0.10 -0.23 -0.04 1.87 1.71 2k4uA9 LYS 31 HG2 0.02 -0.05 0.01 -0.04 1.46 1.41 2k4uA9 LYS 31 HD2 0.01 0.03 -0.04 -0.04 1.69 1.66 2k4uA9 LYS 31 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.84 2k4uA9 CYS 32 H 0.03 0.74 0.25 -0.55 8.50 8.98 2k4uA9 CYS 32 HA 0.05 -0.02 0.55 -0.75 4.58 4.40 2k4uA9 CYS 32 HB3 0.02 -0.05 0.09 -0.04 2.97 3.00 2k4uA9 CYS 32 HB2 0.02 0.02 -0.10 -0.04 2.97 2.87 2k4uA9 HIS 33 H 0.12 0.57 0.38 -0.55 8.41 8.94 2k4uA9 HIS 33 HA 0.02 0.14 0.88 -0.75 4.63 4.92 2k4uA9 HIS 33 HB2 0.02 0.07 -0.00 -0.04 3.26 3.31 2k4uA9 HIS 33 HB3 0.03 0.07 0.12 -0.04 3.20 3.38 2k4uA9 HIS 33 HD2 0.07 -0.04 -0.14 -0.04 6.97 6.81 2k4uA9 HIS 33 HE1 -0.00 0.01 -0.23 -0.04 7.75 7.49 2k4uA9 CYS 34 H -0.05 0.27 0.23 -0.55 8.50 8.40 2k4uA9 CYS 34 HA -0.26 0.18 0.58 -0.75 4.58 4.33 2k4uA9 CYS 34 HB3 -0.04 0.15 0.07 -0.04 2.97 3.10 2k4uA9 CYS 34 HB2 -0.03 -0.03 -0.09 -0.04 2.97 2.77 2k4uA9 THR 35 H -0.04 0.25 0.17 -0.55 8.28 8.12 2k4uA9 THR 35 HA -0.02 0.15 0.65 -0.75 4.39 4.42 2k4uA9 THR 35 HB -0.15 0.18 0.01 -0.04 4.32 4.31 2k4uA9 THR 35 HG23 0.06 0.04 0.00 -0.04 1.22 1.28 2k4uA9 PRO 36 HA 0.00 0.06 0.66 -0.51 4.44 4.65 2k4uA9 PRO 36 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2k4uA9 PRO 36 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2k4uA9 PRO 36 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2k4uA9 PRO 36 HB2 -0.01 0.06 0.00 -0.04 2.28 2.28 2k4uA9 PRO 36 HG2 -0.04 0.06 0.08 -0.04 2.03 2.09 2k4uA9 PRO 36 HD2 -0.04 0.11 0.26 -0.04 3.68 3.97 2k4uA9 LYS 37 H 0.02 0.15 0.11 -0.55 8.42 8.15 2k4uA9 LYS 37 HA 0.06 0.07 0.17 -0.75 4.32 3.86 2k4uA9 LYS 37 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.74 2k4uA9 LYS 37 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 2k4uA9 LYS 37 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2k4uA9 LYS 37 HE3 0.00 0.00 -0.00 -0.04 2.99 2.96 2k4uA9 LYS 37 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2k4uA9 LYS 37 HG2 0.03 0.01 0.04 -0.04 1.46 1.49 2k4uA9 LYS 37 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2k4uA9 LYS 37 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95