============================================================================= 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 11.818 7.052 0.845 -99.200 -91.000 PHE 24 1.000 -2.364 1.956 -8.339 -99.200 -91.000 HIS 33 0.900 -4.886 4.083 -1.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4uA4 VAL 1 HA 0.03 -0.07 0.22 -0.75 4.13 3.55 2k4uA4 VAL 1 HB 0.03 -0.02 0.05 -0.04 2.12 2.14 2k4uA4 VAL 1 HG13 0.02 -0.01 0.06 -0.04 0.97 0.99 2k4uA4 VAL 1 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 2k4uA4 GLY 2 H 0.03 0.13 0.13 -0.55 8.43 8.17 2k4uA4 GLY 2 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 2k4uA4 GLY 2 HA3 0.07 0.11 0.92 -0.51 4.01 4.59 2k4uA4 ILE 3 H 0.04 0.23 0.20 -0.55 8.25 8.17 2k4uA4 ILE 3 HA 0.02 0.17 0.68 -0.75 4.18 4.29 2k4uA4 ILE 3 HB 0.01 -0.06 0.05 -0.04 1.89 1.85 2k4uA4 ILE 3 HG13 0.02 -0.01 -0.27 -0.04 1.21 0.91 2k4uA4 ILE 3 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 2k4uA4 ILE 3 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 2k4uA4 ILE 3 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.24 2k4uA4 ASN 4 H 0.01 0.16 0.03 -0.55 8.53 8.18 2k4uA4 ASN 4 HA 0.02 0.21 0.87 -0.75 4.76 5.10 2k4uA4 ASN 4 HB3 0.01 -0.02 0.17 -0.04 2.79 2.90 2k4uA4 ASN 4 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2k4uA4 ASN 4 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 2k4uA4 ASN 4 HB2 0.01 0.05 -0.11 -0.04 2.88 2.79 2k4uA4 VAL 5 H 0.02 0.33 0.09 -0.55 8.24 8.12 2k4uA4 VAL 5 HA 0.01 0.12 0.77 -0.75 4.13 4.27 2k4uA4 VAL 5 HB 0.01 -0.03 -0.00 -0.04 2.12 2.06 2k4uA4 VAL 5 HG13 0.01 0.05 0.05 -0.04 0.97 1.03 2k4uA4 VAL 5 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 2k4uA4 LYS 6 H 0.00 0.11 0.15 -0.55 8.42 8.13 2k4uA4 LYS 6 HA 0.01 0.19 0.70 -0.75 4.32 4.47 2k4uA4 LYS 6 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.69 2k4uA4 LYS 6 HG3 -0.01 0.04 0.18 -0.04 1.46 1.64 2k4uA4 LYS 6 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2k4uA4 LYS 6 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2k4uA4 LYS 6 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2k4uA4 LYS 6 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.45 2k4uA4 LYS 6 HD2 -0.00 0.17 0.10 -0.04 1.69 1.92 2k4uA4 LYS 6 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2k4uA4 CYS 7 H -0.00 0.40 0.13 -0.55 8.50 8.48 2k4uA4 CYS 7 HA -0.00 0.09 0.42 -0.75 4.58 4.33 2k4uA4 CYS 7 HB3 0.02 0.15 -0.27 -0.04 2.97 2.83 2k4uA4 CYS 7 HB2 0.01 -0.23 -0.15 -0.04 2.97 2.56 2k4uA4 LYS 8 H -0.02 -0.01 0.06 -0.55 8.42 7.90 2k4uA4 LYS 8 HA -0.11 0.27 0.79 -0.75 4.32 4.52 2k4uA4 LYS 8 HB3 -0.08 -0.05 0.00 -0.04 1.79 1.62 2k4uA4 LYS 8 HG3 -0.08 0.03 -0.00 -0.04 1.46 1.36 2k4uA4 LYS 8 HD3 -0.38 -0.03 -0.05 -0.04 1.68 1.18 2k4uA4 LYS 8 HE3 -0.06 0.02 0.01 -0.04 2.99 2.91 2k4uA4 LYS 8 HB2 -0.06 0.01 -0.11 -0.04 1.87 1.67 2k4uA4 LYS 8 HG2 -0.19 0.05 0.13 -0.04 1.46 1.42 2k4uA4 LYS 8 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.55 2k4uA4 LYS 8 HE2 -0.15 0.02 0.03 -0.04 2.99 2.85 2k4uA4 HIS 9 H 0.02 -0.14 -0.01 -0.55 8.41 7.74 2k4uA4 HIS 9 HA 0.00 0.25 0.58 -0.75 4.63 4.72 2k4uA4 HIS 9 HB2 -0.00 -0.17 0.11 -0.04 3.26 3.15 2k4uA4 HIS 9 HB3 -0.00 0.02 0.10 -0.04 3.20 3.27 2k4uA4 HIS 9 HD2 -0.00 -0.06 -0.08 -0.04 6.97 6.79 2k4uA4 HIS 9 HE1 0.00 0.01 0.04 -0.04 7.75 7.76 2k4uA4 SER 10 H 0.12 -0.04 0.15 -0.55 8.46 8.14 2k4uA4 SER 10 HA 0.04 0.02 0.44 -0.75 4.49 4.23 2k4uA4 SER 10 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 2k4uA4 SER 10 HB2 0.04 0.04 -0.12 -0.04 3.95 3.87 2k4uA4 ARG 11 H 0.02 0.21 0.19 -0.55 8.46 8.33 2k4uA4 ARG 11 HA -0.02 0.17 0.48 -0.75 4.34 4.22 2k4uA4 ARG 11 HB3 -0.01 0.09 0.05 -0.04 1.80 1.89 2k4uA4 ARG 11 HG3 -0.03 -0.01 0.09 -0.04 1.67 1.68 2k4uA4 ARG 11 HD3 -0.03 0.06 0.04 -0.04 3.22 3.24 2k4uA4 ARG 11 HB2 -0.00 -0.04 0.18 -0.04 1.90 2.00 2k4uA4 ARG 11 HG2 -0.03 0.07 0.10 -0.04 1.67 1.76 2k4uA4 ARG 11 HD2 -0.03 0.00 0.04 -0.04 3.22 3.20 2k4uA4 GLN 12 H 0.04 -0.10 -0.21 -0.55 8.47 7.65 2k4uA4 GLN 12 HA 0.01 0.17 0.46 -0.75 4.36 4.24 2k4uA4 GLN 12 HB3 0.02 0.14 0.10 -0.04 2.02 2.24 2k4uA4 GLN 12 HG3 0.08 -0.22 0.07 -0.04 2.39 2.27 2k4uA4 GLN 12 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2k4uA4 GLN 12 HE22 0.00 0.11 -0.03 -0.04 7.69 7.73 2k4uA4 GLN 12 HB2 0.02 -0.10 -0.01 -0.04 2.15 2.03 2k4uA4 GLN 12 HG2 0.04 0.09 0.01 -0.04 2.40 2.50 2k4uA4 CYS 13 H 0.01 0.28 -0.41 -0.55 8.50 7.84 2k4uA4 CYS 13 HA 0.00 0.17 0.59 -0.75 4.58 4.59 2k4uA4 CYS 13 HB3 0.01 0.14 -0.07 -0.04 2.97 3.01 2k4uA4 CYS 13 HB2 0.02 -0.05 -0.13 -0.04 2.97 2.77 2k4uA4 LEU 14 H -0.02 0.17 -0.16 -0.55 8.37 7.82 2k4uA4 LEU 14 HA -0.05 0.06 0.39 -0.75 4.35 4.00 2k4uA4 LEU 14 HB3 -0.05 0.03 -0.00 -0.04 1.64 1.57 2k4uA4 LEU 14 HG -0.09 0.10 0.03 -0.04 1.64 1.64 2k4uA4 LEU 14 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.81 2k4uA4 LEU 14 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.71 2k4uA4 LEU 14 HB2 -0.04 0.09 0.18 -0.04 1.64 1.83 2k4uA4 LYS 15 H -0.01 0.18 -0.28 -0.55 8.42 7.75 2k4uA4 LYS 15 HA -0.01 0.03 0.37 -0.75 4.32 3.96 2k4uA4 LYS 15 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 2k4uA4 LYS 15 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2k4uA4 LYS 15 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2k4uA4 LYS 15 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2k4uA4 LYS 15 HB2 -0.01 0.05 0.08 -0.04 1.87 1.96 2k4uA4 LYS 15 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2k4uA4 LYS 15 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2k4uA4 LYS 15 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2k4uA4 PRO 16 HA -0.00 0.06 0.37 -0.51 4.44 4.35 2k4uA4 PRO 16 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2k4uA4 PRO 16 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2k4uA4 PRO 16 HD3 -0.00 0.09 0.09 -0.04 3.65 3.79 2k4uA4 PRO 16 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 2k4uA4 PRO 16 HG2 -0.00 0.07 0.08 -0.04 2.03 2.15 2k4uA4 PRO 16 HD2 -0.01 -0.02 -0.27 -0.04 3.68 3.35 2k4uA4 CYS 17 H -0.01 0.54 -0.21 -0.55 8.50 8.26 2k4uA4 CYS 17 HA -0.01 -0.03 0.31 -0.75 4.58 4.09 2k4uA4 CYS 17 HB3 -0.03 0.17 -0.10 -0.04 2.97 2.97 2k4uA4 CYS 17 HB2 -0.03 0.04 0.06 -0.04 2.97 3.00 2k4uA4 LYS 18 H -0.02 0.59 -0.13 -0.55 8.42 8.32 2k4uA4 LYS 18 HA -0.01 0.29 0.40 -0.75 4.32 4.24 2k4uA4 LYS 18 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 2k4uA4 LYS 18 HG3 -0.01 0.17 0.08 -0.04 1.46 1.65 2k4uA4 LYS 18 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 2k4uA4 LYS 18 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 2k4uA4 LYS 18 HB2 -0.03 0.10 0.11 -0.04 1.87 2.01 2k4uA4 LYS 18 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 2k4uA4 LYS 18 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 2k4uA4 LYS 18 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.85 2k4uA4 ASP 19 H -0.01 0.44 -0.10 -0.55 8.40 8.18 2k4uA4 ASP 19 HA -0.00 0.04 0.47 -0.75 4.63 4.38 2k4uA4 ASP 19 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 2k4uA4 ASP 19 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 2k4uA4 ALA 20 H -0.00 0.48 -0.25 -0.55 8.40 8.08 2k4uA4 ALA 20 HA -0.00 0.01 0.50 -0.75 4.34 4.09 2k4uA4 ALA 20 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2k4uA4 GLY 21 H -0.00 0.31 -0.55 -0.55 8.43 7.64 2k4uA4 GLY 21 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 2k4uA4 GLY 21 HA3 0.00 0.06 0.65 -0.51 4.01 4.22 2k4uA4 MET 22 H -0.00 0.28 -0.06 -0.55 8.47 8.14 2k4uA4 MET 22 HA 0.01 -0.02 0.54 -0.75 4.52 4.30 2k4uA4 MET 22 HB3 -0.00 -0.01 -0.02 -0.04 2.03 1.95 2k4uA4 MET 22 HG3 0.00 -0.05 -0.27 -0.04 2.56 2.20 2k4uA4 MET 22 HE3 0.00 0.01 -0.17 -0.04 2.10 1.90 2k4uA4 MET 22 HB2 -0.01 0.13 -0.01 -0.04 2.15 2.23 2k4uA4 MET 22 HG2 -0.01 -0.09 -0.27 -0.04 2.63 2.23 2k4uA4 ARG 23 H 0.03 0.40 0.23 -0.55 8.46 8.57 2k4uA4 ARG 23 HA 0.03 0.12 0.57 -0.75 4.34 4.31 2k4uA4 ARG 23 HB3 0.08 0.07 -0.06 -0.04 1.80 1.85 2k4uA4 ARG 23 HG3 0.07 0.01 -0.02 -0.04 1.67 1.68 2k4uA4 ARG 23 HD3 0.05 -0.08 0.02 -0.04 3.22 3.16 2k4uA4 ARG 23 HB2 0.04 -0.07 -0.05 -0.04 1.90 1.78 2k4uA4 ARG 23 HG2 0.18 -0.01 -0.28 -0.04 1.67 1.51 2k4uA4 ARG 23 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 2k4uA4 PHE 24 H 0.16 0.20 0.13 -0.55 8.34 8.28 2k4uA4 PHE 24 HA -0.03 0.12 0.54 -0.75 4.62 4.49 2k4uA4 PHE 24 HB3 -0.12 -0.02 -0.10 -0.04 3.06 2.78 2k4uA4 PHE 24 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.13 2k4uA4 PHE 24 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.32 2k4uA4 PHE 24 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 2k4uA4 PHE 24 HB2 -0.05 0.03 0.07 -0.04 3.15 3.17 2k4uA4 GLY 25 H -0.35 0.17 0.09 -0.55 8.43 7.80 2k4uA4 GLY 25 HA2 -0.07 0.31 0.59 -0.51 4.01 4.33 2k4uA4 GLY 25 HA3 -0.07 0.02 0.23 -0.51 4.01 3.67 2k4uA4 LYS 26 H 0.03 0.75 0.30 -0.55 8.42 8.94 2k4uA4 LYS 26 HA 0.02 0.02 0.50 -0.75 4.32 4.10 2k4uA4 LYS 26 HB3 0.20 0.04 -0.10 -0.04 1.79 1.89 2k4uA4 LYS 26 HG3 0.02 -0.06 0.20 -0.04 1.46 1.57 2k4uA4 LYS 26 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 2k4uA4 LYS 26 HE3 0.09 0.05 -0.00 -0.04 2.99 3.08 2k4uA4 LYS 26 HB2 0.09 0.01 -0.30 -0.04 1.87 1.63 2k4uA4 LYS 26 HG2 0.07 0.08 0.10 -0.04 1.46 1.67 2k4uA4 LYS 26 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 2k4uA4 LYS 26 HE2 0.18 0.00 -0.05 -0.04 2.99 3.08 2k4uA4 CYS 27 H 0.05 0.08 0.22 -0.55 8.50 8.31 2k4uA4 CYS 27 HA 0.06 0.21 0.64 -0.75 4.58 4.74 2k4uA4 CYS 27 HB3 0.05 0.22 0.13 -0.04 2.97 3.32 2k4uA4 CYS 27 HB2 0.04 -0.24 -0.11 -0.04 2.97 2.62 2k4uA4 THR 28 H 0.06 0.87 0.37 -0.55 8.28 9.04 2k4uA4 THR 28 HA 0.02 0.07 0.71 -0.75 4.39 4.44 2k4uA4 THR 28 HB 0.04 0.02 -0.24 -0.04 4.32 4.10 2k4uA4 THR 28 HG23 -0.09 0.03 -0.11 -0.04 1.22 1.01 2k4uA4 ASN 29 H -0.00 0.17 0.13 -0.55 8.53 8.27 2k4uA4 ASN 29 HA -0.00 0.03 0.33 -0.75 4.76 4.36 2k4uA4 ASN 29 HB3 -0.00 0.16 -0.03 -0.04 2.79 2.88 2k4uA4 ASN 29 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2k4uA4 ASN 29 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2k4uA4 ASN 29 HB2 -0.02 -0.03 -0.07 -0.04 2.88 2.73 2k4uA4 GLY 30 H 0.01 0.00 -0.47 -0.55 8.43 7.43 2k4uA4 GLY 30 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 2k4uA4 GLY 30 HA3 0.00 0.09 0.47 -0.51 4.01 4.06 2k4uA4 LYS 31 H 0.02 0.50 -0.18 -0.55 8.42 8.21 2k4uA4 LYS 31 HA 0.02 0.05 0.78 -0.75 4.32 4.41 2k4uA4 LYS 31 HB3 0.03 0.10 -0.06 -0.04 1.79 1.82 2k4uA4 LYS 31 HG3 0.01 0.04 -0.05 -0.04 1.46 1.42 2k4uA4 LYS 31 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 2k4uA4 LYS 31 HE3 0.01 -0.05 -0.13 -0.04 2.99 2.78 2k4uA4 LYS 31 HB2 0.02 0.05 -0.20 -0.04 1.87 1.70 2k4uA4 LYS 31 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 2k4uA4 LYS 31 HD2 0.01 0.03 -0.09 -0.04 1.69 1.60 2k4uA4 LYS 31 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2k4uA4 CYS 32 H 0.03 0.73 0.25 -0.55 8.50 8.96 2k4uA4 CYS 32 HA 0.06 -0.02 0.57 -0.75 4.58 4.43 2k4uA4 CYS 32 HB3 0.03 -0.06 0.07 -0.04 2.97 2.96 2k4uA4 CYS 32 HB2 0.02 0.04 -0.10 -0.04 2.97 2.90 2k4uA4 HIS 33 H 0.12 0.47 0.36 -0.55 8.41 8.82 2k4uA4 HIS 33 HA 0.03 0.14 0.94 -0.75 4.63 4.99 2k4uA4 HIS 33 HB2 0.03 0.07 0.00 -0.04 3.26 3.33 2k4uA4 HIS 33 HB3 0.04 0.05 0.13 -0.04 3.20 3.38 2k4uA4 HIS 33 HD2 0.10 -0.07 -0.14 -0.04 6.97 6.82 2k4uA4 HIS 33 HE1 0.01 0.02 -0.15 -0.04 7.75 7.58 2k4uA4 CYS 34 H -0.11 0.29 0.26 -0.55 8.50 8.39 2k4uA4 CYS 34 HA -0.22 0.15 0.56 -0.75 4.58 4.30 2k4uA4 CYS 34 HB3 -0.05 0.20 0.05 -0.04 2.97 3.13 2k4uA4 CYS 34 HB2 -0.04 -0.03 -0.14 -0.04 2.97 2.71 2k4uA4 THR 35 H -0.03 0.25 0.12 -0.55 8.28 8.07 2k4uA4 THR 35 HA -0.01 0.21 0.70 -0.75 4.39 4.53 2k4uA4 THR 35 HB -0.04 0.12 0.01 -0.04 4.32 4.37 2k4uA4 THR 35 HG23 0.06 0.04 -0.06 -0.04 1.22 1.22 2k4uA4 PRO 36 HA 0.01 0.08 0.48 -0.51 4.44 4.49 2k4uA4 PRO 36 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2k4uA4 PRO 36 HG3 0.00 0.07 0.07 -0.04 2.03 2.12 2k4uA4 PRO 36 HD3 0.00 0.16 0.16 -0.04 3.65 3.94 2k4uA4 PRO 36 HB2 0.00 0.12 0.04 -0.04 2.28 2.40 2k4uA4 PRO 36 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 2k4uA4 PRO 36 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 2k4uA4 LYS 37 H 0.01 0.19 0.11 -0.55 8.42 8.18 2k4uA4 LYS 37 HA 0.02 0.14 0.47 -0.75 4.32 4.19 2k4uA4 LYS 37 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 2k4uA4 LYS 37 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 2k4uA4 LYS 37 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2k4uA4 LYS 37 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 2k4uA4 LYS 37 HB2 0.02 0.07 0.08 -0.04 1.87 1.99 2k4uA4 LYS 37 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 2k4uA4 LYS 37 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 2k4uA4 LYS 37 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96