============================================================================= 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 11.922 6.956 0.702 -99.200 -91.000 PHE 24 1.000 -3.407 0.917 -9.376 -99.200 -91.000 HIS 33 0.900 -4.793 4.197 -1.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4uA12 VAL 1 HA 0.03 -0.09 0.19 -0.75 4.13 3.51 2k4uA12 VAL 1 HB 0.03 -0.09 0.08 -0.04 2.12 2.09 2k4uA12 VAL 1 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 2k4uA12 VAL 1 HG23 0.01 0.04 -0.05 -0.04 0.95 0.92 2k4uA12 GLY 2 H 0.05 -0.01 0.08 -0.55 8.43 8.00 2k4uA12 GLY 2 HA2 0.01 0.09 0.60 -0.51 4.01 4.20 2k4uA12 GLY 2 HA3 0.06 -0.09 0.48 -0.51 4.01 3.95 2k4uA12 ILE 3 H 0.03 0.13 0.18 -0.55 8.25 8.05 2k4uA12 ILE 3 HA 0.02 0.20 0.72 -0.75 4.18 4.36 2k4uA12 ILE 3 HB 0.01 -0.07 0.03 -0.04 1.89 1.82 2k4uA12 ILE 3 HG13 0.02 -0.03 -0.28 -0.04 1.21 0.88 2k4uA12 ILE 3 HG23 0.00 0.05 -0.24 -0.04 0.93 0.70 2k4uA12 ILE 3 HD13 0.01 0.01 -0.24 -0.04 0.88 0.62 2k4uA12 ILE 3 HG12 0.01 -0.06 -0.18 -0.04 1.49 1.22 2k4uA12 ASN 4 H 0.01 0.18 0.02 -0.55 8.53 8.20 2k4uA12 ASN 4 HA 0.02 0.19 0.88 -0.75 4.76 5.09 2k4uA12 ASN 4 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 2k4uA12 ASN 4 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2k4uA12 ASN 4 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2k4uA12 ASN 4 HB2 0.01 0.03 -0.10 -0.04 2.88 2.79 2k4uA12 VAL 5 H 0.02 0.32 0.08 -0.55 8.24 8.11 2k4uA12 VAL 5 HA 0.01 0.13 0.77 -0.75 4.13 4.29 2k4uA12 VAL 5 HB 0.02 -0.04 -0.02 -0.04 2.12 2.04 2k4uA12 VAL 5 HG13 0.01 0.06 0.05 -0.04 0.97 1.05 2k4uA12 VAL 5 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 2k4uA12 LYS 6 H 0.01 0.12 0.15 -0.55 8.42 8.15 2k4uA12 LYS 6 HA 0.01 0.19 0.73 -0.75 4.32 4.50 2k4uA12 LYS 6 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.72 2k4uA12 LYS 6 HG3 0.00 0.09 0.12 -0.04 1.46 1.63 2k4uA12 LYS 6 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2k4uA12 LYS 6 HE3 -0.00 0.08 0.06 -0.04 2.99 3.08 2k4uA12 LYS 6 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 2k4uA12 LYS 6 HG2 0.00 0.03 0.14 -0.04 1.46 1.59 2k4uA12 LYS 6 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2k4uA12 LYS 6 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2k4uA12 CYS 7 H 0.01 0.39 0.12 -0.55 8.50 8.47 2k4uA12 CYS 7 HA 0.02 0.10 0.54 -0.75 4.58 4.48 2k4uA12 CYS 7 HB3 0.03 0.13 -0.33 -0.04 2.97 2.76 2k4uA12 CYS 7 HB2 0.03 -0.21 -0.18 -0.04 2.97 2.56 2k4uA12 LYS 8 H 0.04 0.01 0.06 -0.55 8.42 7.97 2k4uA12 LYS 8 HA -0.05 0.26 0.77 -0.75 4.32 4.55 2k4uA12 LYS 8 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 2k4uA12 LYS 8 HG3 -0.02 0.06 0.05 -0.04 1.46 1.50 2k4uA12 LYS 8 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 2k4uA12 LYS 8 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2k4uA12 LYS 8 HB2 0.02 0.02 -0.06 -0.04 1.87 1.81 2k4uA12 LYS 8 HG2 -0.08 0.01 0.08 -0.04 1.46 1.44 2k4uA12 LYS 8 HD2 0.09 -0.04 -0.02 -0.04 1.69 1.68 2k4uA12 LYS 8 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2k4uA12 HIS 9 H 0.08 -0.13 -0.03 -0.55 8.41 7.78 2k4uA12 HIS 9 HA 0.01 0.26 0.69 -0.75 4.63 4.84 2k4uA12 HIS 9 HB2 0.01 -0.14 0.08 -0.04 3.26 3.17 2k4uA12 HIS 9 HB3 0.01 0.00 0.11 -0.04 3.20 3.28 2k4uA12 HIS 9 HD2 0.01 -0.08 -0.18 -0.04 6.97 6.67 2k4uA12 HIS 9 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2k4uA12 SER 10 H 0.14 -0.04 0.14 -0.55 8.46 8.15 2k4uA12 SER 10 HA 0.06 0.00 0.48 -0.75 4.49 4.29 2k4uA12 SER 10 HB3 0.08 0.15 -0.19 -0.04 3.93 3.93 2k4uA12 SER 10 HB2 0.06 0.03 0.28 -0.04 3.95 4.28 2k4uA12 ARG 11 H 0.05 0.22 0.20 -0.55 8.46 8.38 2k4uA12 ARG 11 HA 0.02 0.18 0.41 -0.75 4.34 4.19 2k4uA12 ARG 11 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 2k4uA12 ARG 11 HG3 0.00 0.05 0.11 -0.04 1.67 1.79 2k4uA12 ARG 11 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 2k4uA12 ARG 11 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 2k4uA12 ARG 11 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 2k4uA12 ARG 11 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2k4uA12 GLN 12 H 0.05 -0.09 -0.19 -0.55 8.47 7.70 2k4uA12 GLN 12 HA 0.02 0.16 0.44 -0.75 4.36 4.24 2k4uA12 GLN 12 HB3 0.03 0.14 0.11 -0.04 2.02 2.26 2k4uA12 GLN 12 HG3 0.09 -0.22 0.07 -0.04 2.39 2.29 2k4uA12 GLN 12 HE21 0.04 0.00 0.01 -0.04 6.97 6.98 2k4uA12 GLN 12 HE22 0.05 0.11 -0.02 -0.04 7.69 7.80 2k4uA12 GLN 12 HB2 0.04 -0.08 -0.01 -0.04 2.15 2.07 2k4uA12 GLN 12 HG2 0.04 0.08 0.02 -0.04 2.40 2.50 2k4uA12 CYS 13 H 0.04 0.29 -0.40 -0.55 8.50 7.88 2k4uA12 CYS 13 HA 0.02 0.16 0.56 -0.75 4.58 4.57 2k4uA12 CYS 13 HB3 0.04 0.16 -0.07 -0.04 2.97 3.05 2k4uA12 CYS 13 HB2 0.04 -0.06 -0.14 -0.04 2.97 2.77 2k4uA12 LEU 14 H 0.02 0.18 -0.19 -0.55 8.37 7.84 2k4uA12 LEU 14 HA 0.00 0.06 0.38 -0.75 4.35 4.05 2k4uA12 LEU 14 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.62 2k4uA12 LEU 14 HG 0.02 0.08 0.03 -0.04 1.64 1.74 2k4uA12 LEU 14 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2k4uA12 LEU 14 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2k4uA12 LEU 14 HB2 0.01 0.11 0.19 -0.04 1.64 1.90 2k4uA12 LYS 15 H 0.01 0.16 -0.29 -0.55 8.42 7.74 2k4uA12 LYS 15 HA -0.00 0.04 0.39 -0.75 4.32 3.99 2k4uA12 LYS 15 HB3 0.00 0.03 -0.01 -0.04 1.79 1.78 2k4uA12 LYS 15 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2k4uA12 LYS 15 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2k4uA12 LYS 15 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.81 2k4uA12 LYS 15 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 2k4uA12 LYS 15 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 2k4uA12 LYS 15 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2k4uA12 LYS 15 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2k4uA12 PRO 16 HA 0.00 0.06 0.34 -0.51 4.44 4.33 2k4uA12 PRO 16 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 2k4uA12 PRO 16 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2k4uA12 PRO 16 HD3 0.01 0.09 0.10 -0.04 3.65 3.81 2k4uA12 PRO 16 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 2k4uA12 PRO 16 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 2k4uA12 PRO 16 HD2 0.01 -0.02 -0.24 -0.04 3.68 3.39 2k4uA12 CYS 17 H -0.00 0.53 -0.21 -0.55 8.50 8.27 2k4uA12 CYS 17 HA -0.01 -0.01 0.32 -0.75 4.58 4.12 2k4uA12 CYS 17 HB3 -0.02 0.16 -0.14 -0.04 2.97 2.93 2k4uA12 CYS 17 HB2 -0.01 0.03 0.05 -0.04 2.97 3.00 2k4uA12 LYS 18 H -0.01 0.58 -0.12 -0.55 8.42 8.31 2k4uA12 LYS 18 HA -0.02 0.26 0.39 -0.75 4.32 4.20 2k4uA12 LYS 18 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.81 2k4uA12 LYS 18 HG3 -0.04 0.12 0.08 -0.04 1.46 1.58 2k4uA12 LYS 18 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 2k4uA12 LYS 18 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2k4uA12 LYS 18 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 2k4uA12 LYS 18 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 2k4uA12 LYS 18 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 2k4uA12 LYS 18 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2k4uA12 ASP 19 H -0.01 0.45 -0.10 -0.55 8.40 8.20 2k4uA12 ASP 19 HA -0.01 0.04 0.48 -0.75 4.63 4.39 2k4uA12 ASP 19 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 2k4uA12 ASP 19 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 2k4uA12 ALA 20 H -0.00 0.45 -0.27 -0.55 8.40 8.04 2k4uA12 ALA 20 HA -0.00 0.00 0.50 -0.75 4.34 4.08 2k4uA12 ALA 20 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2k4uA12 GLY 21 H -0.01 0.29 -0.56 -0.55 8.43 7.60 2k4uA12 GLY 21 HA2 -0.01 0.05 0.28 -0.51 4.01 3.81 2k4uA12 GLY 21 HA3 -0.00 0.04 0.62 -0.51 4.01 4.16 2k4uA12 MET 22 H -0.01 0.26 -0.09 -0.55 8.47 8.09 2k4uA12 MET 22 HA 0.00 -0.00 0.56 -0.75 4.52 4.32 2k4uA12 MET 22 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.97 2k4uA12 MET 22 HG3 0.00 -0.04 -0.22 -0.04 2.56 2.27 2k4uA12 MET 22 HE3 0.00 0.01 -0.22 -0.04 2.10 1.85 2k4uA12 MET 22 HB2 -0.01 0.10 0.01 -0.04 2.15 2.20 2k4uA12 MET 22 HG2 -0.01 -0.04 -0.18 -0.04 2.63 2.36 2k4uA12 ARG 23 H 0.02 0.47 0.23 -0.55 8.46 8.63 2k4uA12 ARG 23 HA -0.07 0.12 0.62 -0.75 4.34 4.26 2k4uA12 ARG 23 HB3 0.07 0.12 -0.09 -0.04 1.80 1.86 2k4uA12 ARG 23 HG3 -0.23 -0.02 -0.11 -0.04 1.67 1.26 2k4uA12 ARG 23 HD3 -0.12 -0.05 -0.03 -0.04 3.22 2.98 2k4uA12 ARG 23 HB2 -0.01 -0.06 -0.06 -0.04 1.90 1.73 2k4uA12 ARG 23 HG2 -0.27 -0.04 -0.15 -0.04 1.67 1.16 2k4uA12 ARG 23 HD2 0.03 0.15 0.02 -0.04 3.22 3.37 2k4uA12 PHE 24 H 0.17 0.19 0.13 -0.55 8.34 8.28 2k4uA12 PHE 24 HA -0.04 0.10 0.56 -0.75 4.62 4.49 2k4uA12 PHE 24 HB3 -0.08 -0.01 -0.05 -0.04 3.06 2.88 2k4uA12 PHE 24 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 2k4uA12 PHE 24 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2k4uA12 PHE 24 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2k4uA12 PHE 24 HB2 -0.07 -0.01 0.08 -0.04 3.15 3.10 2k4uA12 GLY 25 H 0.16 0.17 0.10 -0.55 8.43 8.31 2k4uA12 GLY 25 HA2 -0.05 0.30 0.60 -0.51 4.01 4.35 2k4uA12 GLY 25 HA3 0.01 0.02 0.23 -0.51 4.01 3.75 2k4uA12 LYS 26 H 0.01 0.77 0.29 -0.55 8.42 8.94 2k4uA12 LYS 26 HA 0.07 0.03 0.53 -0.75 4.32 4.19 2k4uA12 LYS 26 HB3 0.16 0.03 -0.12 -0.04 1.79 1.82 2k4uA12 LYS 26 HG3 0.08 -0.01 0.15 -0.04 1.46 1.64 2k4uA12 LYS 26 HD3 0.07 0.03 -0.03 -0.04 1.68 1.71 2k4uA12 LYS 26 HE3 0.06 -0.02 0.03 -0.04 2.99 3.01 2k4uA12 LYS 26 HB2 0.13 0.01 -0.28 -0.04 1.87 1.68 2k4uA12 LYS 26 HG2 0.07 -0.01 0.14 -0.04 1.46 1.62 2k4uA12 LYS 26 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.71 2k4uA12 LYS 26 HE2 0.05 -0.00 0.05 -0.04 2.99 3.05 2k4uA12 CYS 27 H 0.07 0.07 0.22 -0.55 8.50 8.31 2k4uA12 CYS 27 HA 0.06 0.21 0.62 -0.75 4.58 4.72 2k4uA12 CYS 27 HB3 0.04 0.21 0.15 -0.04 2.97 3.33 2k4uA12 CYS 27 HB2 0.05 -0.22 -0.11 -0.04 2.97 2.65 2k4uA12 THR 28 H 0.05 0.88 0.38 -0.55 8.28 9.04 2k4uA12 THR 28 HA 0.00 0.07 0.66 -0.75 4.39 4.37 2k4uA12 THR 28 HB 0.01 0.03 -0.20 -0.04 4.32 4.12 2k4uA12 THR 28 HG23 -0.10 0.03 -0.12 -0.04 1.22 0.99 2k4uA12 ASN 29 H -0.02 0.17 0.12 -0.55 8.53 8.26 2k4uA12 ASN 29 HA -0.01 0.04 0.33 -0.75 4.76 4.36 2k4uA12 ASN 29 HB3 -0.01 0.15 -0.04 -0.04 2.79 2.85 2k4uA12 ASN 29 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 2k4uA12 ASN 29 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 2k4uA12 ASN 29 HB2 -0.03 -0.03 -0.06 -0.04 2.88 2.72 2k4uA12 GLY 30 H -0.00 0.01 -0.44 -0.55 8.43 7.45 2k4uA12 GLY 30 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.68 2k4uA12 GLY 30 HA3 -0.01 0.08 0.44 -0.51 4.01 4.02 2k4uA12 LYS 31 H 0.01 0.49 -0.21 -0.55 8.42 8.17 2k4uA12 LYS 31 HA 0.02 0.05 0.78 -0.75 4.32 4.42 2k4uA12 LYS 31 HB3 0.03 0.07 -0.07 -0.04 1.79 1.79 2k4uA12 LYS 31 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2k4uA12 LYS 31 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2k4uA12 LYS 31 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 2k4uA12 LYS 31 HB2 0.01 0.06 -0.21 -0.04 1.87 1.69 2k4uA12 LYS 31 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 2k4uA12 LYS 31 HD2 0.01 0.04 -0.09 -0.04 1.69 1.60 2k4uA12 LYS 31 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2k4uA12 CYS 32 H 0.03 0.74 0.26 -0.55 8.50 8.98 2k4uA12 CYS 32 HA 0.06 -0.02 0.55 -0.75 4.58 4.41 2k4uA12 CYS 32 HB3 0.03 -0.06 0.06 -0.04 2.97 2.96 2k4uA12 CYS 32 HB2 0.03 0.02 -0.11 -0.04 2.97 2.86 2k4uA12 HIS 33 H 0.11 0.52 0.35 -0.55 8.41 8.84 2k4uA12 HIS 33 HA 0.01 0.08 0.91 -0.75 4.63 4.89 2k4uA12 HIS 33 HB2 0.00 0.04 -0.00 -0.04 3.26 3.26 2k4uA12 HIS 33 HB3 0.01 0.09 0.13 -0.04 3.20 3.39 2k4uA12 HIS 33 HD2 0.00 -0.04 -0.13 -0.04 6.97 6.76 2k4uA12 HIS 33 HE1 -0.03 0.02 -0.17 -0.04 7.75 7.53 2k4uA12 CYS 34 H -0.11 0.18 0.25 -0.55 8.50 8.28 2k4uA12 CYS 34 HA -0.26 0.17 0.59 -0.75 4.58 4.33 2k4uA12 CYS 34 HB3 -0.05 0.20 0.09 -0.04 2.97 3.17 2k4uA12 CYS 34 HB2 -0.04 0.09 -0.07 -0.04 2.97 2.90 2k4uA12 THR 35 H -0.03 0.29 0.16 -0.55 8.28 8.15 2k4uA12 THR 35 HA 0.01 0.24 0.61 -0.75 4.39 4.50 2k4uA12 THR 35 HB 0.06 0.13 0.02 -0.04 4.32 4.49 2k4uA12 THR 35 HG23 0.09 0.02 -0.03 -0.04 1.22 1.26 2k4uA12 PRO 36 HA 0.03 0.12 0.53 -0.51 4.44 4.60 2k4uA12 PRO 36 HB3 0.02 0.15 0.13 -0.04 2.02 2.28 2k4uA12 PRO 36 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 2k4uA12 PRO 36 HD3 0.03 0.31 0.15 -0.04 3.65 4.10 2k4uA12 PRO 36 HB2 0.03 -0.05 0.08 -0.04 2.28 2.29 2k4uA12 PRO 36 HG2 0.03 -0.03 0.01 -0.04 2.03 2.00 2k4uA12 PRO 36 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 2k4uA12 LYS 37 H 0.02 0.18 0.10 -0.55 8.42 8.18 2k4uA12 LYS 37 HA 0.04 0.08 0.24 -0.75 4.32 3.93 2k4uA12 LYS 37 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 2k4uA12 LYS 37 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2k4uA12 LYS 37 HD3 0.01 0.02 0.08 -0.04 1.68 1.75 2k4uA12 LYS 37 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 2k4uA12 LYS 37 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2k4uA12 LYS 37 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 2k4uA12 LYS 37 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 2k4uA12 LYS 37 HE2 0.01 0.03 0.03 -0.04 2.99 3.01