============================================================================= 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 -5.292 8.056 -3.258 -99.200 -91.000 TYR 7 0.840 -0.884 -4.844 -4.311 -99.200 -91.000 HIS 21 0.900 0.559 -0.674 3.193 -99.200 -91.000 HIS 26 0.900 1.830 -5.097 0.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA12 LYS 1 HA -0.03 -0.06 0.17 -0.75 4.32 3.64 1klsA12 LYS 1 HB2 0.02 0.03 -0.02 -0.04 1.87 1.86 1klsA12 LYS 1 HB3 0.01 -0.07 0.14 -0.04 1.79 1.82 1klsA12 LYS 1 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.46 1klsA12 LYS 1 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 1klsA12 LYS 1 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1klsA12 LYS 1 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1klsA12 LYS 1 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1klsA12 LYS 1 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1klsA12 THR 2 H -0.02 0.06 0.13 -0.55 8.28 7.90 1klsA12 THR 2 HA -0.23 0.22 0.94 -0.75 4.39 4.57 1klsA12 THR 2 HB -0.02 -0.04 0.04 -0.04 4.32 4.25 1klsA12 THR 2 HG23 -0.05 0.01 0.11 -0.04 1.22 1.25 1klsA12 TYR 3 H -0.06 0.59 0.33 -0.55 8.29 8.60 1klsA12 TYR 3 HA -0.01 0.18 0.81 -0.75 4.56 4.78 1klsA12 TYR 3 HB2 0.00 -0.12 -0.10 -0.04 3.06 2.80 1klsA12 TYR 3 HB3 0.00 0.04 0.07 -0.04 2.98 3.05 1klsA12 TYR 3 HD2 0.01 0.03 -0.37 -0.04 7.15 6.77 1klsA12 TYR 3 HE2 0.01 -0.13 -0.24 -0.04 6.85 6.45 1klsA12 GLN 4 H 0.10 0.21 0.17 -0.55 8.47 8.40 1klsA12 GLN 4 HA 0.02 0.17 0.90 -0.75 4.36 4.70 1klsA12 GLN 4 HB2 0.01 0.07 -0.11 -0.04 2.15 2.08 1klsA12 GLN 4 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.98 1klsA12 GLN 4 HG2 -0.05 0.08 -0.03 -0.04 2.40 2.36 1klsA12 GLN 4 HG3 -0.08 -0.08 -0.07 -0.04 2.39 2.12 1klsA12 GLN 4 HE21 -0.05 -0.63 0.21 -0.04 6.97 6.46 1klsA12 GLN 4 HE22 -0.02 0.13 -0.08 -0.04 7.69 7.69 1klsA12 CYS 5 H -0.02 0.15 0.21 -0.55 8.50 8.29 1klsA12 CYS 5 HA 0.10 0.20 0.77 -0.75 4.58 4.89 1klsA12 CYS 5 HB2 0.08 0.07 -0.03 -0.04 2.97 3.04 1klsA12 CYS 5 HB3 0.04 -0.10 0.21 -0.04 2.97 3.08 1klsA12 GLN 6 H -0.13 0.04 0.14 -0.55 8.47 7.98 1klsA12 GLN 6 HA -0.23 0.04 0.27 -0.75 4.36 3.69 1klsA12 GLN 6 HB2 -0.30 -0.08 -0.30 -0.04 2.15 1.43 1klsA12 GLN 6 HB3 -0.91 0.19 0.26 -0.04 2.02 1.52 1klsA12 GLN 6 HG2 -0.27 0.04 0.17 -0.04 2.40 2.30 1klsA12 GLN 6 HG3 -0.17 -0.04 0.04 -0.04 2.39 2.18 1klsA12 GLN 6 HE21 -0.05 -0.01 0.00 -0.04 6.97 6.87 1klsA12 GLN 6 HE22 -0.08 -0.00 0.02 -0.04 7.69 7.58 1klsA12 TYR 7 H -0.15 -0.24 -0.19 -0.55 8.29 7.16 1klsA12 TYR 7 HA -0.10 0.29 0.87 -0.75 4.56 4.87 1klsA12 TYR 7 HB2 -0.48 -0.16 -0.03 -0.04 3.06 2.35 1klsA12 TYR 7 HB3 -0.51 0.14 0.01 -0.04 2.98 2.58 1klsA12 TYR 7 HD2 -0.08 -0.03 -0.05 -0.04 7.15 6.95 1klsA12 TYR 7 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.72 1klsA12 CYS 8 H 0.14 -0.15 0.03 -0.55 8.50 7.97 1klsA12 CYS 8 HA 0.10 0.32 0.85 -0.75 4.58 5.09 1klsA12 CYS 8 HB2 0.17 0.07 0.15 -0.04 2.97 3.32 1klsA12 CYS 8 HB3 0.33 0.15 -0.02 -0.04 2.97 3.39 1klsA12 GLU 9 H 0.10 0.12 0.13 -0.55 8.60 8.41 1klsA12 GLU 9 HA 0.02 0.19 0.67 -0.75 4.29 4.41 1klsA12 GLU 9 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 1klsA12 GLU 9 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 1klsA12 GLU 9 HG2 0.02 0.01 -0.05 -0.04 2.34 2.29 1klsA12 GLU 9 HG3 0.02 0.18 -0.21 -0.04 2.34 2.30 1klsA12 LEU 10 H 0.04 -0.04 0.08 -0.55 8.37 7.91 1klsA12 LEU 10 HA -0.03 0.23 0.89 -0.75 4.35 4.68 1klsA12 LEU 10 HB2 -0.06 0.03 -0.00 -0.04 1.64 1.57 1klsA12 LEU 10 HB3 -0.19 -0.07 0.05 -0.04 1.64 1.39 1klsA12 LEU 10 HG -0.12 0.02 0.13 -0.04 1.64 1.63 1klsA12 LEU 10 HD13 -0.21 0.00 -0.01 -0.04 0.93 0.66 1klsA12 LEU 10 HD23 -0.47 -0.03 -0.40 -0.04 0.89 -0.06 1klsA12 ARG 11 H -0.05 0.23 0.21 -0.55 8.46 8.30 1klsA12 ARG 11 HA -0.00 0.06 0.77 -0.75 4.34 4.41 1klsA12 ARG 11 HB2 -0.02 -0.05 0.04 -0.04 1.90 1.83 1klsA12 ARG 11 HB3 -0.00 0.25 0.18 -0.04 1.80 2.18 1klsA12 ARG 11 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 1klsA12 ARG 11 HG3 -0.01 -0.03 -0.19 -0.04 1.67 1.39 1klsA12 ARG 11 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1klsA12 ARG 11 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.19 1klsA12 SER 12 H 0.05 0.37 -0.03 -0.55 8.46 8.30 1klsA12 SER 12 HA -0.01 0.17 0.81 -0.75 4.49 4.71 1klsA12 SER 12 HB2 0.19 0.04 -0.13 -0.04 3.95 4.01 1klsA12 SER 12 HB3 0.10 -0.10 0.01 -0.04 3.93 3.89 1klsA12 ALA 13 H -0.02 0.02 0.16 -0.55 8.40 8.02 1klsA12 ALA 13 HA -0.23 0.25 0.90 -0.75 4.34 4.51 1klsA12 ALA 13 HB3 -0.07 0.01 0.08 -0.04 1.41 1.38 1klsA12 ASP 14 H -0.02 -0.02 0.19 -0.55 8.40 8.01 1klsA12 ASP 14 HA 0.00 0.31 0.87 -0.75 4.63 5.06 1klsA12 ASP 14 HB2 -0.00 0.14 0.04 -0.04 2.71 2.84 1klsA12 ASP 14 HB3 0.03 -0.10 0.10 -0.04 2.70 2.69 1klsA12 SER 15 H 0.23 0.24 0.14 -0.55 8.46 8.52 1klsA12 SER 15 HA 0.18 0.12 0.33 -0.75 4.49 4.35 1klsA12 SER 15 HB2 0.09 -0.06 0.15 -0.04 3.95 4.09 1klsA12 SER 15 HB3 0.04 0.08 0.03 -0.04 3.93 4.04 1klsA12 SER 16 H 0.08 0.10 -0.09 -0.55 8.46 8.00 1klsA12 SER 16 HA 0.05 0.10 0.34 -0.75 4.49 4.22 1klsA12 SER 16 HB2 0.04 0.06 0.10 -0.04 3.95 4.10 1klsA12 SER 16 HB3 0.04 -0.10 0.07 -0.04 3.93 3.91 1klsA12 ASN 17 H 0.06 0.03 -0.21 -0.55 8.53 7.86 1klsA12 ASN 17 HA 0.06 0.06 0.34 -0.75 4.76 4.45 1klsA12 ASN 17 HB2 0.06 0.04 0.18 -0.04 2.88 3.13 1klsA12 ASN 17 HB3 0.04 0.05 0.05 -0.04 2.79 2.90 1klsA12 ASN 17 HD21 0.02 0.04 0.06 -0.04 7.03 7.11 1klsA12 ASN 17 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 1klsA12 LEU 18 H 0.13 0.44 -0.16 -0.55 8.37 8.22 1klsA12 LEU 18 HA 0.14 -0.03 0.33 -0.75 4.35 4.04 1klsA12 LEU 18 HB2 0.22 -0.07 -0.02 -0.04 1.64 1.73 1klsA12 LEU 18 HB3 0.11 0.12 0.12 -0.04 1.64 1.95 1klsA12 LEU 18 HG 0.07 0.01 -0.05 -0.04 1.64 1.64 1klsA12 LEU 18 HD13 0.07 0.01 -0.25 -0.04 0.93 0.71 1klsA12 LEU 18 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.89 1klsA12 LYS 19 H 0.08 0.56 -0.01 -0.55 8.42 8.49 1klsA12 LYS 19 HA 0.07 0.02 0.36 -0.75 4.32 4.02 1klsA12 LYS 19 HB2 0.04 0.06 0.14 -0.04 1.87 2.07 1klsA12 LYS 19 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.77 1klsA12 LYS 19 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1klsA12 LYS 19 HG3 0.03 0.14 0.06 -0.04 1.46 1.65 1klsA12 LYS 19 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1klsA12 LYS 19 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1klsA12 LYS 19 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 1klsA12 LYS 19 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1klsA12 THR 20 H 0.06 0.61 -0.13 -0.55 8.28 8.28 1klsA12 THR 20 HA 0.02 -0.00 0.37 -0.75 4.39 4.02 1klsA12 THR 20 HB 0.06 0.11 0.14 -0.04 4.32 4.60 1klsA12 THR 20 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1klsA12 HIS 21 H 0.15 0.65 -0.07 -0.55 8.41 8.60 1klsA12 HIS 21 HA -0.01 -0.03 0.39 -0.75 4.63 4.23 1klsA12 HIS 21 HB2 0.04 -0.03 0.07 -0.04 3.26 3.30 1klsA12 HIS 21 HB3 0.07 0.19 0.20 -0.04 3.20 3.62 1klsA12 HIS 21 HD2 0.21 0.05 -0.12 -0.04 6.97 7.06 1klsA12 HIS 21 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1klsA12 ILE 22 H 0.16 0.59 -0.06 -0.55 8.25 8.39 1klsA12 ILE 22 HA 0.03 -0.06 0.30 -0.75 4.18 3.70 1klsA12 ILE 22 HB 0.09 0.12 0.08 -0.04 1.89 2.15 1klsA12 ILE 22 HG12 0.44 -0.09 0.01 -0.04 1.49 1.81 1klsA12 ILE 22 HG13 0.33 0.08 0.06 -0.04 1.21 1.64 1klsA12 ILE 22 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1klsA12 ILE 22 HD13 0.25 -0.00 -0.01 -0.04 0.88 1.08 1klsA12 LYS 23 H -0.02 0.41 -0.53 -0.55 8.42 7.72 1klsA12 LYS 23 HA -0.03 0.10 0.46 -0.75 4.32 4.10 1klsA12 LYS 23 HB2 -0.00 0.06 0.06 -0.04 1.87 1.95 1klsA12 LYS 23 HB3 -0.02 0.07 0.19 -0.04 1.79 1.99 1klsA12 LYS 23 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1klsA12 LYS 23 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 1klsA12 LYS 23 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1klsA12 LYS 23 HD3 -0.02 0.08 0.06 -0.04 1.68 1.76 1klsA12 LYS 23 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1klsA12 LYS 23 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1klsA12 THR 24 H -0.08 0.59 0.11 -0.55 8.28 8.35 1klsA12 THR 24 HA -0.06 0.10 0.66 -0.75 4.39 4.33 1klsA12 THR 24 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 1klsA12 THR 24 HG23 -0.02 0.02 0.03 -0.04 1.22 1.20 1klsA12 LYS 25 H -0.30 0.62 0.07 -0.55 8.42 8.25 1klsA12 LYS 25 HA -0.23 0.14 0.78 -0.75 4.32 4.25 1klsA12 LYS 25 HB2 -1.09 0.06 -0.03 -0.04 1.87 0.77 1klsA12 LYS 25 HB3 -0.54 -0.05 0.04 -0.04 1.79 1.20 1klsA12 LYS 25 HG2 -0.23 0.02 0.01 -0.04 1.46 1.22 1klsA12 LYS 25 HG3 -0.10 -0.08 -0.01 -0.04 1.46 1.23 1klsA12 LYS 25 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 1klsA12 LYS 25 HD3 -0.12 0.13 -0.26 -0.04 1.68 1.39 1klsA12 LYS 25 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1klsA12 LYS 25 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1klsA12 HIS 26 H -0.25 0.15 -0.32 -0.55 8.41 7.44 1klsA12 HIS 26 HA -0.10 0.19 0.73 -0.75 4.63 4.69 1klsA12 HIS 26 HB2 -0.17 0.09 0.14 -0.04 3.26 3.28 1klsA12 HIS 26 HB3 -0.22 -0.18 0.13 -0.04 3.20 2.88 1klsA12 HIS 26 HD2 0.00 -0.03 -0.13 -0.04 6.97 6.77 1klsA12 HIS 26 HE1 0.08 0.00 -0.12 -0.04 7.75 7.66 1klsA12 SER 27 H -0.07 0.06 -0.34 -0.55 8.46 7.57 1klsA12 SER 27 HA -0.04 0.11 0.47 -0.75 4.49 4.28 1klsA12 SER 27 HB2 -0.03 -0.06 0.02 -0.04 3.95 3.83 1klsA12 SER 27 HB3 -0.04 0.11 0.12 -0.04 3.93 4.08 1klsA12 LYS 28 H -0.03 0.04 -0.25 -0.55 8.42 7.62 1klsA12 LYS 28 HA -0.04 0.14 0.79 -0.75 4.32 4.45 1klsA12 LYS 28 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.82 1klsA12 LYS 28 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 1klsA12 LYS 28 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1klsA12 LYS 28 HG3 -0.02 0.07 -0.25 -0.04 1.46 1.21 1klsA12 LYS 28 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1klsA12 LYS 28 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1klsA12 LYS 28 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1klsA12 LYS 28 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1klsA12 GLU 29 H -0.05 0.08 0.11 -0.55 8.60 8.19 1klsA12 GLU 29 HA -0.07 -0.02 0.32 -0.75 4.29 3.77 1klsA12 GLU 29 HB2 -0.04 0.03 -0.10 -0.04 2.09 1.94 1klsA12 GLU 29 HB3 -0.04 0.05 0.17 -0.04 1.99 2.13 1klsA12 GLU 29 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1klsA12 GLU 29 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1klsA12 LYS 30 H -0.18 -0.04 -0.38 -0.55 8.42 7.26 1klsA12 LYS 30 HA -0.37 0.25 0.10 -0.75 4.32 3.54 1klsA12 LYS 30 HB2 -0.66 -0.02 -0.07 -0.04 1.87 1.07 1klsA12 LYS 30 HB3 -1.66 0.00 0.00 -0.04 1.79 0.10 1klsA12 LYS 30 HG2 -0.23 0.12 -0.03 -0.04 1.46 1.28 1klsA12 LYS 30 HG3 -0.18 -0.10 -0.02 -0.04 1.46 1.12 1klsA12 LYS 30 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.56 1klsA12 LYS 30 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1klsA12 LYS 30 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.93 1klsA12 LYS 30 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87