============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 -4.994 7.938 -3.135 -99.200 -91.000 TYR 7 0.840 0.224 -5.393 -4.156 -99.200 -91.000 HIS 21 0.900 0.834 -0.652 3.219 -99.200 -91.000 HIS 26 0.900 1.817 -5.358 0.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA9 LYS 1 HA -0.02 -0.04 0.19 -0.75 4.32 3.70 1klsA9 LYS 1 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 1klsA9 LYS 1 HB3 0.09 0.02 0.14 -0.04 1.79 2.00 1klsA9 LYS 1 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1klsA9 LYS 1 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1klsA9 LYS 1 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 1klsA9 LYS 1 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1klsA9 LYS 1 HE2 0.11 0.05 -0.03 -0.04 2.99 3.08 1klsA9 LYS 1 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1klsA9 THR 2 H -0.04 0.13 0.13 -0.55 8.28 7.96 1klsA9 THR 2 HA 0.17 0.22 0.89 -0.75 4.39 4.92 1klsA9 THR 2 HB -0.00 -0.04 -0.03 -0.04 4.32 4.21 1klsA9 THR 2 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 1klsA9 TYR 3 H 0.22 0.49 0.13 -0.55 8.29 8.58 1klsA9 TYR 3 HA -0.00 0.16 0.75 -0.75 4.56 4.72 1klsA9 TYR 3 HB2 -0.00 -0.10 -0.20 -0.04 3.06 2.72 1klsA9 TYR 3 HB3 0.01 -0.08 -0.10 -0.04 2.98 2.77 1klsA9 TYR 3 HD2 0.01 -0.05 -0.46 -0.04 7.15 6.60 1klsA9 TYR 3 HE2 0.01 0.07 -0.19 -0.04 6.85 6.69 1klsA9 GLN 4 H -0.02 0.27 -0.01 -0.55 8.47 8.16 1klsA9 GLN 4 HA 0.02 0.25 0.98 -0.75 4.36 4.85 1klsA9 GLN 4 HB2 -0.01 0.02 -0.08 -0.04 2.15 2.04 1klsA9 GLN 4 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1klsA9 GLN 4 HG2 -0.02 0.06 -0.09 -0.04 2.40 2.31 1klsA9 GLN 4 HG3 -0.02 -0.16 -0.23 -0.04 2.39 1.94 1klsA9 GLN 4 HE21 0.00 0.01 -0.18 -0.04 6.97 6.75 1klsA9 GLN 4 HE22 -0.00 0.02 -0.11 -0.04 7.69 7.56 1klsA9 CYS 5 H 0.03 0.72 0.28 -0.55 8.50 8.98 1klsA9 CYS 5 HA 0.12 0.06 0.36 -0.75 4.58 4.36 1klsA9 CYS 5 HB2 0.10 0.18 0.30 -0.04 2.97 3.51 1klsA9 CYS 5 HB3 0.07 -0.25 0.30 -0.04 2.97 3.05 1klsA9 GLN 6 H -0.06 -0.01 -0.11 -0.55 8.47 7.74 1klsA9 GLN 6 HA -0.17 0.06 0.24 -0.75 4.36 3.74 1klsA9 GLN 6 HB2 -0.25 0.12 0.15 -0.04 2.15 2.13 1klsA9 GLN 6 HB3 -0.77 0.03 0.28 -0.04 2.02 1.52 1klsA9 GLN 6 HG2 -0.42 -0.00 -0.01 -0.04 2.40 1.93 1klsA9 GLN 6 HG3 -0.20 -0.02 0.08 -0.04 2.39 2.21 1klsA9 GLN 6 HE21 -0.09 -0.01 0.00 -0.04 6.97 6.83 1klsA9 GLN 6 HE22 -0.12 -0.00 0.01 -0.04 7.69 7.53 1klsA9 TYR 7 H -0.16 -0.09 -0.26 -0.55 8.29 7.23 1klsA9 TYR 7 HA -0.13 0.26 0.72 -0.75 4.56 4.66 1klsA9 TYR 7 HB2 -0.81 -0.14 0.06 -0.04 3.06 2.12 1klsA9 TYR 7 HB3 -0.61 0.10 -0.03 -0.04 2.98 2.40 1klsA9 TYR 7 HD2 -0.10 -0.01 -0.06 -0.04 7.15 6.94 1klsA9 TYR 7 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1klsA9 CYS 8 H 0.12 -0.16 0.09 -0.55 8.50 8.01 1klsA9 CYS 8 HA 0.10 0.29 0.79 -0.75 4.58 5.00 1klsA9 CYS 8 HB2 0.17 0.10 -0.03 -0.04 2.97 3.16 1klsA9 CYS 8 HB3 0.39 0.08 -0.01 -0.04 2.97 3.39 1klsA9 GLU 9 H 0.12 -0.21 0.10 -0.55 8.60 8.07 1klsA9 GLU 9 HA 0.01 -0.08 0.22 -0.75 4.29 3.69 1klsA9 GLU 9 HB2 0.01 0.14 0.18 -0.04 2.09 2.39 1klsA9 GLU 9 HB3 0.02 0.07 0.29 -0.04 1.99 2.32 1klsA9 GLU 9 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1klsA9 GLU 9 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.23 1klsA9 LEU 10 H 0.03 -0.10 0.24 -0.55 8.37 7.99 1klsA9 LEU 10 HA -0.05 0.25 0.88 -0.75 4.35 4.67 1klsA9 LEU 10 HB2 -0.23 0.04 0.04 -0.04 1.64 1.44 1klsA9 LEU 10 HB3 -0.37 -0.11 0.14 -0.04 1.64 1.26 1klsA9 LEU 10 HG -0.14 0.04 0.09 -0.04 1.64 1.59 1klsA9 LEU 10 HD13 -0.46 0.01 0.01 -0.04 0.93 0.44 1klsA9 LEU 10 HD23 -0.21 -0.01 -0.31 -0.04 0.89 0.33 1klsA9 ARG 11 H -0.04 0.22 0.19 -0.55 8.46 8.28 1klsA9 ARG 11 HA 0.02 0.30 1.12 -0.75 4.34 5.02 1klsA9 ARG 11 HB2 0.00 -0.02 -0.05 -0.04 1.90 1.79 1klsA9 ARG 11 HB3 -0.00 -0.00 0.12 -0.04 1.80 1.87 1klsA9 ARG 11 HG2 0.03 0.12 -0.17 -0.04 1.67 1.61 1klsA9 ARG 11 HG3 0.03 -0.03 0.00 -0.04 1.67 1.63 1klsA9 ARG 11 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1klsA9 ARG 11 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1klsA9 SER 12 H 0.06 0.71 0.41 -0.55 8.46 9.10 1klsA9 SER 12 HA -0.02 0.17 0.77 -0.75 4.49 4.66 1klsA9 SER 12 HB2 -0.02 0.02 -0.13 -0.04 3.95 3.78 1klsA9 SER 12 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 1klsA9 ALA 13 H -0.10 0.02 0.22 -0.55 8.40 8.00 1klsA9 ALA 13 HA 0.09 0.23 0.90 -0.75 4.34 4.81 1klsA9 ALA 13 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1klsA9 ASP 14 H -0.34 -0.12 0.19 -0.55 8.40 7.58 1klsA9 ASP 14 HA -1.05 0.24 0.63 -0.75 4.63 3.70 1klsA9 ASP 14 HB2 -0.20 -0.02 0.03 -0.04 2.71 2.47 1klsA9 ASP 14 HB3 -0.21 -0.04 0.19 -0.04 2.70 2.61 1klsA9 SER 15 H -0.28 0.23 0.17 -0.55 8.46 8.04 1klsA9 SER 15 HA -0.09 -0.00 0.84 -0.75 4.49 4.48 1klsA9 SER 15 HB2 0.16 0.13 0.03 -0.04 3.95 4.23 1klsA9 SER 15 HB3 0.01 0.12 0.07 -0.04 3.93 4.09 1klsA9 SER 16 H 0.01 0.00 0.20 -0.55 8.46 8.13 1klsA9 SER 16 HA 0.01 0.09 0.39 -0.75 4.49 4.22 1klsA9 SER 16 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 1klsA9 SER 16 HB3 -0.03 0.12 0.29 -0.04 3.93 4.27 1klsA9 ASN 17 H -0.04 0.12 -0.68 -0.55 8.53 7.39 1klsA9 ASN 17 HA 0.02 0.24 0.68 -0.75 4.76 4.94 1klsA9 ASN 17 HB2 -0.02 0.07 0.02 -0.04 2.88 2.90 1klsA9 ASN 17 HB3 -0.02 0.09 -0.04 -0.04 2.79 2.77 1klsA9 ASN 17 HD21 -0.06 0.07 -0.08 -0.04 7.03 6.92 1klsA9 ASN 17 HD22 -0.14 -0.07 -0.16 -0.04 7.74 7.33 1klsA9 LEU 18 H 0.01 -0.20 0.04 -0.55 8.37 7.67 1klsA9 LEU 18 HA 0.12 0.24 0.72 -0.75 4.35 4.68 1klsA9 LEU 18 HB2 0.04 0.16 0.07 -0.04 1.64 1.87 1klsA9 LEU 18 HB3 0.12 -0.13 0.16 -0.04 1.64 1.75 1klsA9 LEU 18 HG 0.25 0.05 -0.17 -0.04 1.64 1.73 1klsA9 LEU 18 HD13 0.18 0.00 -0.21 -0.04 0.93 0.85 1klsA9 LEU 18 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1klsA9 LYS 19 H 0.08 -0.15 0.13 -0.55 8.42 7.92 1klsA9 LYS 19 HA 0.10 0.17 0.36 -0.75 4.32 4.20 1klsA9 LYS 19 HB2 0.07 -0.09 0.19 -0.04 1.87 2.00 1klsA9 LYS 19 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 1klsA9 LYS 19 HG2 0.05 0.05 0.01 -0.04 1.46 1.53 1klsA9 LYS 19 HG3 0.05 0.07 -0.07 -0.04 1.46 1.47 1klsA9 LYS 19 HD2 0.06 0.08 0.01 -0.04 1.69 1.80 1klsA9 LYS 19 HD3 0.08 0.01 0.05 -0.04 1.68 1.79 1klsA9 LYS 19 HE2 0.08 0.09 0.01 -0.04 2.99 3.12 1klsA9 LYS 19 HE3 0.11 -0.13 0.03 -0.04 2.99 2.96 1klsA9 THR 20 H 0.05 -0.06 -0.45 -0.55 8.28 7.27 1klsA9 THR 20 HA 0.02 0.10 0.29 -0.75 4.39 4.06 1klsA9 THR 20 HB 0.04 0.01 -0.05 -0.04 4.32 4.28 1klsA9 THR 20 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1klsA9 HIS 21 H 0.13 -0.00 -0.71 -0.55 8.41 7.28 1klsA9 HIS 21 HA -0.00 0.03 0.29 -0.75 4.63 4.19 1klsA9 HIS 21 HB2 0.02 0.17 0.17 -0.04 3.26 3.58 1klsA9 HIS 21 HB3 0.06 0.06 0.20 -0.04 3.20 3.48 1klsA9 HIS 21 HD2 0.18 -0.02 -0.03 -0.04 6.97 7.06 1klsA9 HIS 21 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.71 1klsA9 ILE 22 H 0.14 0.54 -0.22 -0.55 8.25 8.16 1klsA9 ILE 22 HA -0.01 -0.05 0.37 -0.75 4.18 3.73 1klsA9 ILE 22 HB 0.12 0.16 0.17 -0.04 1.89 2.30 1klsA9 ILE 22 HG12 0.46 -0.10 0.02 -0.04 1.49 1.83 1klsA9 ILE 22 HG13 0.34 0.05 0.07 -0.04 1.21 1.63 1klsA9 ILE 22 HG23 0.17 -0.00 -0.10 -0.04 0.93 0.96 1klsA9 ILE 22 HD13 0.22 0.01 -0.01 -0.04 0.88 1.06 1klsA9 LYS 23 H 0.02 0.49 -0.02 -0.55 8.42 8.35 1klsA9 LYS 23 HA -0.02 0.04 0.34 -0.75 4.32 3.93 1klsA9 LYS 23 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1klsA9 LYS 23 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 1klsA9 LYS 23 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1klsA9 LYS 23 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 1klsA9 LYS 23 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1klsA9 LYS 23 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1klsA9 LYS 23 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 1klsA9 LYS 23 HE3 0.03 0.05 -0.55 -0.04 2.99 2.48 1klsA9 THR 24 H -0.10 0.41 -0.64 -0.55 8.28 7.41 1klsA9 THR 24 HA -0.07 0.11 0.71 -0.75 4.39 4.39 1klsA9 THR 24 HB -0.08 0.03 0.02 -0.04 4.32 4.26 1klsA9 THR 24 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 1klsA9 LYS 25 H -0.33 0.68 0.22 -0.55 8.42 8.44 1klsA9 LYS 25 HA -0.22 0.11 0.63 -0.75 4.32 4.07 1klsA9 LYS 25 HB2 -1.01 0.00 0.03 -0.04 1.87 0.85 1klsA9 LYS 25 HB3 -0.46 -0.04 0.08 -0.04 1.79 1.33 1klsA9 LYS 25 HG2 -0.19 0.02 0.03 -0.04 1.46 1.28 1klsA9 LYS 25 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 1klsA9 LYS 25 HD2 -0.10 0.08 -0.06 -0.04 1.69 1.57 1klsA9 LYS 25 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1klsA9 LYS 25 HE2 -0.06 0.01 0.04 -0.04 2.99 2.94 1klsA9 LYS 25 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1klsA9 HIS 26 H -0.25 0.45 -0.03 -0.55 8.41 8.04 1klsA9 HIS 26 HA -0.12 0.19 0.87 -0.75 4.63 4.81 1klsA9 HIS 26 HB2 -0.22 0.00 0.08 -0.04 3.26 3.09 1klsA9 HIS 26 HB3 -0.37 0.00 -0.02 -0.04 3.20 2.77 1klsA9 HIS 26 HD2 0.03 -0.05 -0.05 -0.04 6.97 6.85 1klsA9 HIS 26 HE1 0.09 0.04 -0.10 -0.04 7.75 7.74 1klsA9 SER 27 H -0.06 0.47 -0.02 -0.55 8.46 8.30 1klsA9 SER 27 HA -0.06 0.14 0.74 -0.75 4.49 4.56 1klsA9 SER 27 HB2 -0.07 -0.08 -0.04 -0.04 3.95 3.72 1klsA9 SER 27 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 1klsA9 LYS 28 H -0.05 0.13 -0.68 -0.55 8.42 7.26 1klsA9 LYS 28 HA -0.05 0.11 0.28 -0.75 4.32 3.90 1klsA9 LYS 28 HB2 -0.03 -0.09 0.07 -0.04 1.87 1.77 1klsA9 LYS 28 HB3 -0.05 0.04 -0.05 -0.04 1.79 1.70 1klsA9 LYS 28 HG2 -0.03 -0.06 -0.15 -0.04 1.46 1.18 1klsA9 LYS 28 HG3 -0.03 -0.04 -0.40 -0.04 1.46 0.95 1klsA9 LYS 28 HD2 -0.02 -0.09 -0.09 -0.04 1.69 1.45 1klsA9 LYS 28 HD3 -0.02 0.14 -0.06 -0.04 1.68 1.70 1klsA9 LYS 28 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1klsA9 LYS 28 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1klsA9 GLU 29 H -0.03 0.05 0.18 -0.55 8.60 8.25 1klsA9 GLU 29 HA -0.02 0.20 0.74 -0.75 4.29 4.46 1klsA9 GLU 29 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 1klsA9 GLU 29 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1klsA9 GLU 29 HG2 -0.02 -0.00 0.17 -0.04 2.34 2.45 1klsA9 GLU 29 HG3 -0.02 0.00 0.00 -0.04 2.34 2.29 1klsA9 LYS 30 H -0.02 0.05 0.02 -0.55 8.42 7.92 1klsA9 LYS 30 HA -0.01 0.26 0.59 -0.75 4.32 4.41 1klsA9 LYS 30 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.84 1klsA9 LYS 30 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1klsA9 LYS 30 HG2 -0.01 0.09 -0.08 -0.04 1.46 1.42 1klsA9 LYS 30 HG3 -0.01 -0.08 -0.44 -0.04 1.46 0.89 1klsA9 LYS 30 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1klsA9 LYS 30 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1klsA9 LYS 30 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1klsA9 LYS 30 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92