============================================================================= 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 -5.076 8.112 -3.934 -99.200 -91.000 TYR 7 0.840 0.265 -5.026 -4.137 -99.200 -91.000 HIS 21 0.900 0.399 -0.642 2.801 -99.200 -91.000 HIS 26 0.900 1.677 -5.257 0.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA27 LYS 1 HA -0.04 -0.03 0.19 -0.75 4.32 3.69 1klsA27 LYS 1 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1klsA27 LYS 1 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1klsA27 LYS 1 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 1klsA27 LYS 1 HG3 0.05 -0.00 0.11 -0.04 1.46 1.57 1klsA27 LYS 1 HD2 0.06 -0.01 0.06 -0.04 1.69 1.76 1klsA27 LYS 1 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 1klsA27 LYS 1 HE2 0.04 -0.01 0.03 -0.04 2.99 3.02 1klsA27 LYS 1 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1klsA27 THR 2 H -0.03 0.11 0.11 -0.55 8.28 7.93 1klsA27 THR 2 HA 0.18 0.25 0.85 -0.75 4.39 4.91 1klsA27 THR 2 HB 0.01 -0.01 -0.02 -0.04 4.32 4.27 1klsA27 THR 2 HG23 0.07 -0.01 0.05 -0.04 1.22 1.28 1klsA27 TYR 3 H 0.27 0.09 0.14 -0.55 8.29 8.24 1klsA27 TYR 3 HA -0.00 0.23 0.84 -0.75 4.56 4.88 1klsA27 TYR 3 HB2 0.00 -0.30 -0.11 -0.04 3.06 2.61 1klsA27 TYR 3 HB3 0.01 0.07 -0.11 -0.04 2.98 2.91 1klsA27 TYR 3 HD2 0.01 0.04 -0.18 -0.04 7.15 6.98 1klsA27 TYR 3 HE2 0.01 0.11 -0.02 -0.04 6.85 6.90 1klsA27 GLN 4 H -0.01 0.25 0.10 -0.55 8.47 8.26 1klsA27 GLN 4 HA 0.01 0.17 0.91 -0.75 4.36 4.70 1klsA27 GLN 4 HB2 -0.01 -0.03 -0.10 -0.04 2.15 1.97 1klsA27 GLN 4 HB3 -0.02 0.07 -0.03 -0.04 2.02 2.00 1klsA27 GLN 4 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.36 1klsA27 GLN 4 HG3 -0.01 -0.11 0.07 -0.04 2.39 2.29 1klsA27 GLN 4 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 1klsA27 GLN 4 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.51 1klsA27 CYS 5 H -0.00 0.20 0.19 -0.55 8.50 8.35 1klsA27 CYS 5 HA 0.06 0.21 0.85 -0.75 4.58 4.94 1klsA27 CYS 5 HB2 0.06 0.18 0.09 -0.04 2.97 3.26 1klsA27 CYS 5 HB3 0.09 -0.36 0.26 -0.04 2.97 2.92 1klsA27 GLN 6 H -0.17 0.18 0.09 -0.55 8.47 8.03 1klsA27 GLN 6 HA -0.19 0.23 0.69 -0.75 4.36 4.34 1klsA27 GLN 6 HB2 -0.34 0.06 0.15 -0.04 2.15 1.98 1klsA27 GLN 6 HB3 -0.21 0.03 -0.08 -0.04 2.02 1.72 1klsA27 GLN 6 HG2 -0.32 -0.06 0.02 -0.04 2.40 2.00 1klsA27 GLN 6 HG3 -1.44 0.04 -0.08 -0.04 2.39 0.88 1klsA27 GLN 6 HE21 -0.14 0.01 -0.02 -0.04 6.97 6.77 1klsA27 GLN 6 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 1klsA27 TYR 7 H -0.07 -0.19 -0.19 -0.55 8.29 7.29 1klsA27 TYR 7 HA -0.14 0.26 0.77 -0.75 4.56 4.70 1klsA27 TYR 7 HB2 -0.74 -0.17 0.06 -0.04 3.06 2.16 1klsA27 TYR 7 HB3 -0.84 0.15 0.01 -0.04 2.98 2.27 1klsA27 TYR 7 HD2 -0.10 -0.02 0.01 -0.04 7.15 7.00 1klsA27 TYR 7 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1klsA27 CYS 8 H 0.17 -0.22 0.06 -0.55 8.50 7.96 1klsA27 CYS 8 HA 0.11 0.30 0.85 -0.75 4.58 5.09 1klsA27 CYS 8 HB2 0.17 0.10 -0.03 -0.04 2.97 3.16 1klsA27 CYS 8 HB3 0.36 0.12 -0.04 -0.04 2.97 3.36 1klsA27 GLU 9 H 0.14 -0.18 0.15 -0.55 8.60 8.15 1klsA27 GLU 9 HA 0.02 0.08 0.29 -0.75 4.29 3.93 1klsA27 GLU 9 HB2 0.01 -0.03 0.22 -0.04 2.09 2.24 1klsA27 GLU 9 HB3 0.01 0.17 0.38 -0.04 1.99 2.52 1klsA27 GLU 9 HG2 0.04 -0.04 -0.52 -0.04 2.34 1.79 1klsA27 GLU 9 HG3 0.02 -0.07 0.00 -0.04 2.34 2.26 1klsA27 LEU 10 H 0.04 -0.14 0.23 -0.55 8.37 7.95 1klsA27 LEU 10 HA -0.04 0.24 0.79 -0.75 4.35 4.59 1klsA27 LEU 10 HB2 -0.05 0.05 0.02 -0.04 1.64 1.62 1klsA27 LEU 10 HB3 -0.48 -0.09 0.05 -0.04 1.64 1.08 1klsA27 LEU 10 HG -0.12 -0.05 0.11 -0.04 1.64 1.55 1klsA27 LEU 10 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.83 1klsA27 LEU 10 HD23 -0.48 -0.02 -0.42 -0.04 0.89 -0.07 1klsA27 ARG 11 H -0.06 0.21 0.18 -0.55 8.46 8.25 1klsA27 ARG 11 HA -0.01 0.13 0.93 -0.75 4.34 4.63 1klsA27 ARG 11 HB2 -0.01 0.04 0.00 -0.04 1.90 1.89 1klsA27 ARG 11 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 1klsA27 ARG 11 HG2 0.01 -0.00 -0.27 -0.04 1.67 1.37 1klsA27 ARG 11 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 1klsA27 ARG 11 HD2 0.00 0.02 -0.07 -0.04 3.22 3.14 1klsA27 ARG 11 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1klsA27 SER 12 H 0.03 0.55 0.34 -0.55 8.46 8.83 1klsA27 SER 12 HA -0.02 0.21 0.85 -0.75 4.49 4.78 1klsA27 SER 12 HB2 0.01 0.04 -0.12 -0.04 3.95 3.84 1klsA27 SER 12 HB3 0.08 0.03 0.07 -0.04 3.93 4.07 1klsA27 ALA 13 H 0.10 0.37 0.31 -0.55 8.40 8.63 1klsA27 ALA 13 HA 0.12 -0.14 0.49 -0.75 4.34 4.05 1klsA27 ALA 13 HB3 0.01 0.07 0.16 -0.04 1.41 1.60 1klsA27 ASP 14 H -0.11 0.21 -0.62 -0.55 8.40 7.33 1klsA27 ASP 14 HA -0.80 0.22 0.80 -0.75 4.63 4.09 1klsA27 ASP 14 HB2 -0.15 0.15 -0.09 -0.04 2.71 2.58 1klsA27 ASP 14 HB3 -0.14 0.01 0.03 -0.04 2.70 2.56 1klsA27 SER 15 H -1.07 0.29 0.11 -0.55 8.46 7.24 1klsA27 SER 15 HA -0.04 0.05 0.35 -0.75 4.49 4.10 1klsA27 SER 15 HB2 0.02 0.07 -0.00 -0.04 3.95 3.99 1klsA27 SER 15 HB3 0.02 0.09 0.12 -0.04 3.93 4.12 1klsA27 SER 16 H -0.15 0.09 -0.27 -0.55 8.46 7.58 1klsA27 SER 16 HA -0.03 0.07 0.31 -0.75 4.49 4.08 1klsA27 SER 16 HB2 -0.07 0.02 0.05 -0.04 3.95 3.92 1klsA27 SER 16 HB3 -0.07 -0.00 -0.04 -0.04 3.93 3.77 1klsA27 ASN 17 H -0.06 0.36 -0.34 -0.55 8.53 7.95 1klsA27 ASN 17 HA 0.01 0.15 0.83 -0.75 4.76 4.99 1klsA27 ASN 17 HB2 -0.01 0.03 0.03 -0.04 2.88 2.90 1klsA27 ASN 17 HB3 -0.02 0.02 0.12 -0.04 2.79 2.88 1klsA27 ASN 17 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1klsA27 ASN 17 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1klsA27 LEU 18 H 0.01 0.29 0.07 -0.55 8.37 8.19 1klsA27 LEU 18 HA 0.13 -0.01 0.31 -0.75 4.35 4.03 1klsA27 LEU 18 HB2 0.13 -0.06 -0.01 -0.04 1.64 1.65 1klsA27 LEU 18 HB3 0.12 0.05 0.08 -0.04 1.64 1.85 1klsA27 LEU 18 HG 0.18 -0.01 -0.15 -0.04 1.64 1.62 1klsA27 LEU 18 HD13 0.14 -0.02 -0.17 -0.04 0.93 0.84 1klsA27 LEU 18 HD23 0.20 -0.00 -0.05 -0.04 0.89 0.99 1klsA27 LYS 19 H 0.06 0.59 -0.32 -0.55 8.42 8.19 1klsA27 LYS 19 HA 0.07 0.01 0.30 -0.75 4.32 3.95 1klsA27 LYS 19 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.83 1klsA27 LYS 19 HB3 0.03 0.06 -0.03 -0.04 1.79 1.80 1klsA27 LYS 19 HG2 0.02 0.02 -0.31 -0.04 1.46 1.16 1klsA27 LYS 19 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 1klsA27 LYS 19 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1klsA27 LYS 19 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1klsA27 LYS 19 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1klsA27 LYS 19 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1klsA27 THR 20 H 0.04 0.20 -0.13 -0.55 8.28 7.84 1klsA27 THR 20 HA 0.01 0.01 0.36 -0.75 4.39 4.02 1klsA27 THR 20 HB 0.01 -0.02 0.03 -0.04 4.32 4.31 1klsA27 THR 20 HG23 0.01 0.02 0.11 -0.04 1.22 1.33 1klsA27 HIS 21 H 0.13 0.59 -0.22 -0.55 8.41 8.36 1klsA27 HIS 21 HA -0.01 -0.01 0.32 -0.75 4.63 4.18 1klsA27 HIS 21 HB2 0.03 -0.00 -0.01 -0.04 3.26 3.24 1klsA27 HIS 21 HB3 0.07 0.14 0.16 -0.04 3.20 3.52 1klsA27 HIS 21 HD2 0.22 -0.01 -0.09 -0.04 6.97 7.05 1klsA27 HIS 21 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 1klsA27 ILE 22 H 0.15 0.59 -0.02 -0.55 8.25 8.42 1klsA27 ILE 22 HA 0.01 -0.06 0.32 -0.75 4.18 3.70 1klsA27 ILE 22 HB 0.08 0.13 0.14 -0.04 1.89 2.20 1klsA27 ILE 22 HG12 0.43 -0.12 0.02 -0.04 1.49 1.78 1klsA27 ILE 22 HG13 0.32 0.09 0.10 -0.04 1.21 1.68 1klsA27 ILE 22 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.73 1klsA27 ILE 22 HD13 0.23 -0.01 -0.04 -0.04 0.88 1.01 1klsA27 LYS 23 H -0.01 0.44 -0.11 -0.55 8.42 8.19 1klsA27 LYS 23 HA -0.04 0.03 0.33 -0.75 4.32 3.88 1klsA27 LYS 23 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1klsA27 LYS 23 HB3 -0.02 0.09 0.15 -0.04 1.79 1.96 1klsA27 LYS 23 HG2 -0.03 0.02 -0.18 -0.04 1.46 1.23 1klsA27 LYS 23 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1klsA27 LYS 23 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1klsA27 LYS 23 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1klsA27 LYS 23 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1klsA27 LYS 23 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1klsA27 THR 24 H -0.08 0.63 -0.07 -0.55 8.28 8.21 1klsA27 THR 24 HA -0.07 0.07 0.63 -0.75 4.39 4.27 1klsA27 THR 24 HB -0.07 0.03 0.08 -0.04 4.32 4.31 1klsA27 THR 24 HG23 -0.04 -0.02 0.00 -0.04 1.22 1.12 1klsA27 LYS 25 H -0.29 0.66 0.11 -0.55 8.42 8.35 1klsA27 LYS 25 HA -0.20 0.13 0.73 -0.75 4.32 4.22 1klsA27 LYS 25 HB2 -0.81 0.08 0.04 -0.04 1.87 1.13 1klsA27 LYS 25 HB3 -0.46 -0.05 0.06 -0.04 1.79 1.30 1klsA27 LYS 25 HG2 -0.12 0.03 -0.02 -0.04 1.46 1.31 1klsA27 LYS 25 HG3 -0.15 -0.02 -0.06 -0.04 1.46 1.20 1klsA27 LYS 25 HD2 0.15 -0.05 -0.01 -0.04 1.69 1.74 1klsA27 LYS 25 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1klsA27 LYS 25 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1klsA27 LYS 25 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1klsA27 HIS 26 H -0.25 0.47 -0.08 -0.55 8.41 8.00 1klsA27 HIS 26 HA -0.13 0.19 0.73 -0.75 4.63 4.66 1klsA27 HIS 26 HB2 -0.31 0.10 0.08 -0.04 3.26 3.09 1klsA27 HIS 26 HB3 -0.40 -0.05 0.13 -0.04 3.20 2.84 1klsA27 HIS 26 HD2 -0.09 -0.06 -0.08 -0.04 6.97 6.69 1klsA27 HIS 26 HE1 0.09 0.03 -0.15 -0.04 7.75 7.68 1klsA27 SER 27 H -0.09 0.13 -0.30 -0.55 8.46 7.65 1klsA27 SER 27 HA -0.05 0.17 0.45 -0.75 4.49 4.29 1klsA27 SER 27 HB2 -0.04 -0.08 -0.03 -0.04 3.95 3.76 1klsA27 SER 27 HB3 -0.04 -0.04 -0.00 -0.04 3.93 3.81 1klsA27 LYS 28 H -0.04 0.08 -0.43 -0.55 8.42 7.48 1klsA27 LYS 28 HA -0.04 0.09 0.82 -0.75 4.32 4.44 1klsA27 LYS 28 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 1klsA27 LYS 28 HB3 -0.02 0.06 0.12 -0.04 1.79 1.90 1klsA27 LYS 28 HG2 -0.02 -0.07 -0.22 -0.04 1.46 1.10 1klsA27 LYS 28 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1klsA27 LYS 28 HD2 -0.02 0.14 -0.04 -0.04 1.69 1.72 1klsA27 LYS 28 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.54 1klsA27 LYS 28 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 1klsA27 LYS 28 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1klsA27 GLU 29 H -0.10 0.26 -0.19 -0.55 8.60 8.02 1klsA27 GLU 29 HA -0.27 0.01 0.37 -0.75 4.29 3.66 1klsA27 GLU 29 HB2 -0.08 -0.14 0.06 -0.04 2.09 1.89 1klsA27 GLU 29 HB3 -0.21 -0.03 -0.00 -0.04 1.99 1.71 1klsA27 GLU 29 HG2 -0.13 0.08 0.02 -0.04 2.34 2.27 1klsA27 GLU 29 HG3 -0.15 -0.06 -0.00 -0.04 2.34 2.08 1klsA27 LYS 30 H -0.04 -0.01 -0.20 -0.55 8.42 7.62 1klsA27 LYS 30 HA -0.00 0.22 0.69 -0.75 4.32 4.48 1klsA27 LYS 30 HB2 0.01 0.00 0.06 -0.04 1.87 1.91 1klsA27 LYS 30 HB3 0.03 0.04 -0.10 -0.04 1.79 1.72 1klsA27 LYS 30 HG2 0.00 -0.07 0.00 -0.04 1.46 1.36 1klsA27 LYS 30 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1klsA27 LYS 30 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1klsA27 LYS 30 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1klsA27 LYS 30 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 1klsA27 LYS 30 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97