============================================================================= 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 -5.455 8.067 -2.635 -99.200 -91.000 TYR 7 0.840 -0.089 -4.360 -4.506 -99.200 -91.000 HIS 21 0.900 0.487 -0.521 2.832 -99.200 -91.000 HIS 26 0.900 1.784 -5.135 0.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA28 LYS 1 HA 0.04 -0.05 0.23 -0.75 4.32 3.78 1klsA28 LYS 1 HB2 0.02 -0.02 -0.00 -0.04 1.87 1.83 1klsA28 LYS 1 HB3 0.01 -0.02 0.06 -0.04 1.79 1.81 1klsA28 LYS 1 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 1klsA28 LYS 1 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 1klsA28 LYS 1 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1klsA28 LYS 1 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1klsA28 LYS 1 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1klsA28 LYS 1 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1klsA28 THR 2 H 0.03 0.15 0.13 -0.55 8.28 8.04 1klsA28 THR 2 HA 0.16 0.19 0.99 -0.75 4.39 4.97 1klsA28 THR 2 HB 0.06 0.08 0.19 -0.04 4.32 4.60 1klsA28 THR 2 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 1klsA28 TYR 3 H 0.22 0.54 0.16 -0.55 8.29 8.66 1klsA28 TYR 3 HA -0.01 0.18 0.71 -0.75 4.56 4.68 1klsA28 TYR 3 HB2 -0.01 -0.14 -0.22 -0.04 3.06 2.65 1klsA28 TYR 3 HB3 -0.00 0.03 -0.02 -0.04 2.98 2.95 1klsA28 TYR 3 HD2 0.00 0.03 -0.38 -0.04 7.15 6.77 1klsA28 TYR 3 HE2 0.00 0.05 -0.07 -0.04 6.85 6.79 1klsA28 GLN 4 H 0.05 0.20 0.17 -0.55 8.47 8.34 1klsA28 GLN 4 HA 0.01 0.23 0.85 -0.75 4.36 4.70 1klsA28 GLN 4 HB2 -0.01 0.04 -0.18 -0.04 2.15 1.95 1klsA28 GLN 4 HB3 -0.03 -0.01 -0.04 -0.04 2.02 1.90 1klsA28 GLN 4 HG2 -0.02 0.22 0.04 -0.04 2.40 2.60 1klsA28 GLN 4 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.24 1klsA28 GLN 4 HE21 -0.03 0.06 0.00 -0.04 6.97 6.96 1klsA28 GLN 4 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1klsA28 CYS 5 H -0.00 0.21 0.21 -0.55 8.50 8.37 1klsA28 CYS 5 HA 0.02 0.20 0.84 -0.75 4.58 4.90 1klsA28 CYS 5 HB2 0.06 0.22 0.11 -0.04 2.97 3.32 1klsA28 CYS 5 HB3 0.08 -0.47 0.29 -0.04 2.97 2.83 1klsA28 GLN 6 H -0.39 0.19 0.10 -0.55 8.47 7.82 1klsA28 GLN 6 HA -0.19 0.25 0.74 -0.75 4.36 4.40 1klsA28 GLN 6 HB2 -0.28 0.06 0.16 -0.04 2.15 2.04 1klsA28 GLN 6 HB3 -0.21 0.05 -0.07 -0.04 2.02 1.75 1klsA28 GLN 6 HG2 -1.45 0.02 -0.06 -0.04 2.40 0.87 1klsA28 GLN 6 HG3 -0.34 0.04 0.01 -0.04 2.39 2.07 1klsA28 GLN 6 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1klsA28 GLN 6 HE22 -0.09 0.03 -0.01 -0.04 7.69 7.58 1klsA28 TYR 7 H -0.12 -0.20 -0.19 -0.55 8.29 7.23 1klsA28 TYR 7 HA -0.10 0.27 0.78 -0.75 4.56 4.75 1klsA28 TYR 7 HB2 -0.52 -0.13 0.07 -0.04 3.06 2.43 1klsA28 TYR 7 HB3 -0.58 0.11 0.01 -0.04 2.98 2.48 1klsA28 TYR 7 HD2 -0.06 0.02 0.02 -0.04 7.15 7.09 1klsA28 TYR 7 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1klsA28 CYS 8 H 0.15 -0.23 0.11 -0.55 8.50 7.99 1klsA28 CYS 8 HA 0.10 0.29 0.83 -0.75 4.58 5.05 1klsA28 CYS 8 HB2 0.17 0.10 -0.04 -0.04 2.97 3.16 1klsA28 CYS 8 HB3 0.37 0.08 -0.04 -0.04 2.97 3.34 1klsA28 GLU 9 H 0.10 -0.30 0.11 -0.55 8.60 7.97 1klsA28 GLU 9 HA 0.01 0.14 0.33 -0.75 4.29 4.02 1klsA28 GLU 9 HB2 0.02 0.16 0.45 -0.04 2.09 2.68 1klsA28 GLU 9 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 1klsA28 GLU 9 HG2 0.01 0.14 -0.50 -0.04 2.34 1.95 1klsA28 GLU 9 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.23 1klsA28 LEU 10 H 0.04 -0.14 0.21 -0.55 8.37 7.94 1klsA28 LEU 10 HA -0.01 0.23 0.79 -0.75 4.35 4.60 1klsA28 LEU 10 HB2 0.01 0.06 -0.03 -0.04 1.64 1.64 1klsA28 LEU 10 HB3 -0.19 -0.12 0.05 -0.04 1.64 1.34 1klsA28 LEU 10 HG -0.07 0.02 0.07 -0.04 1.64 1.62 1klsA28 LEU 10 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1klsA28 LEU 10 HD23 -0.42 -0.02 -0.43 -0.04 0.89 -0.02 1klsA28 ARG 11 H -0.04 0.19 0.18 -0.55 8.46 8.24 1klsA28 ARG 11 HA -0.00 0.20 1.02 -0.75 4.34 4.80 1klsA28 ARG 11 HB2 -0.00 -0.06 0.14 -0.04 1.90 1.94 1klsA28 ARG 11 HB3 0.01 0.10 0.10 -0.04 1.80 1.97 1klsA28 ARG 11 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.59 1klsA28 ARG 11 HG3 0.00 0.08 -0.03 -0.04 1.67 1.69 1klsA28 ARG 11 HD2 -0.01 -0.24 -0.79 -0.04 3.22 2.13 1klsA28 ARG 11 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1klsA28 SER 12 H 0.05 0.39 0.10 -0.55 8.46 8.45 1klsA28 SER 12 HA -0.02 0.21 0.73 -0.75 4.49 4.65 1klsA28 SER 12 HB2 -0.01 0.07 -0.06 -0.04 3.95 3.91 1klsA28 SER 12 HB3 -0.05 -0.17 0.04 -0.04 3.93 3.71 1klsA28 ALA 13 H -0.06 0.00 0.15 -0.55 8.40 7.95 1klsA28 ALA 13 HA 0.05 0.30 0.92 -0.75 4.34 4.85 1klsA28 ALA 13 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1klsA28 ASP 14 H -0.24 -0.09 0.13 -0.55 8.40 7.66 1klsA28 ASP 14 HA -0.99 0.36 0.73 -0.75 4.63 3.98 1klsA28 ASP 14 HB2 -0.15 0.18 -0.07 -0.04 2.71 2.62 1klsA28 ASP 14 HB3 -0.20 -0.14 0.07 -0.04 2.70 2.39 1klsA28 SER 15 H -0.40 0.19 0.19 -0.55 8.46 7.90 1klsA28 SER 15 HA -0.17 0.20 0.74 -0.75 4.49 4.50 1klsA28 SER 15 HB2 0.16 0.11 0.08 -0.04 3.95 4.26 1klsA28 SER 15 HB3 -0.02 -0.00 0.14 -0.04 3.93 4.01 1klsA28 SER 16 H -0.12 0.09 0.14 -0.55 8.46 8.02 1klsA28 SER 16 HA -0.02 0.13 0.38 -0.75 4.49 4.23 1klsA28 SER 16 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 1klsA28 SER 16 HB3 -0.03 0.11 0.05 -0.04 3.93 4.02 1klsA28 ASN 17 H -0.11 -0.01 -0.42 -0.55 8.53 7.45 1klsA28 ASN 17 HA -0.01 0.18 0.54 -0.75 4.76 4.71 1klsA28 ASN 17 HB2 -0.02 0.08 0.02 -0.04 2.88 2.91 1klsA28 ASN 17 HB3 -0.04 0.08 0.02 -0.04 2.79 2.81 1klsA28 ASN 17 HD21 -0.07 0.17 0.02 -0.04 7.03 7.12 1klsA28 ASN 17 HD22 -0.13 -0.24 0.15 -0.04 7.74 7.48 1klsA28 LEU 18 H -0.07 0.10 -0.45 -0.55 8.37 7.41 1klsA28 LEU 18 HA 0.09 0.05 0.41 -0.75 4.35 4.14 1klsA28 LEU 18 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 1klsA28 LEU 18 HB3 0.06 0.04 0.18 -0.04 1.64 1.88 1klsA28 LEU 18 HG 0.19 -0.06 -0.12 -0.04 1.64 1.61 1klsA28 LEU 18 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 1klsA28 LEU 18 HD23 0.16 0.00 0.03 -0.04 0.89 1.04 1klsA28 LYS 19 H 0.03 0.62 -0.08 -0.55 8.42 8.44 1klsA28 LYS 19 HA 0.08 0.02 0.35 -0.75 4.32 4.01 1klsA28 LYS 19 HB2 0.02 0.13 0.11 -0.04 1.87 2.08 1klsA28 LYS 19 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 1klsA28 LYS 19 HG2 0.05 -0.00 0.02 -0.04 1.46 1.49 1klsA28 LYS 19 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 1klsA28 LYS 19 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 1klsA28 LYS 19 HD3 0.01 -0.06 -0.11 -0.04 1.68 1.48 1klsA28 LYS 19 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1klsA28 LYS 19 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 1klsA28 THR 20 H 0.03 0.26 -0.34 -0.55 8.28 7.68 1klsA28 THR 20 HA 0.01 0.02 0.34 -0.75 4.39 4.01 1klsA28 THR 20 HB 0.02 0.04 0.14 -0.04 4.32 4.49 1klsA28 THR 20 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1klsA28 HIS 21 H 0.11 0.59 -0.16 -0.55 8.41 8.41 1klsA28 HIS 21 HA -0.02 0.02 0.26 -0.75 4.63 4.14 1klsA28 HIS 21 HB2 0.01 -0.02 0.06 -0.04 3.26 3.28 1klsA28 HIS 21 HB3 0.05 0.15 0.21 -0.04 3.20 3.57 1klsA28 HIS 21 HD2 0.20 -0.02 -0.06 -0.04 6.97 7.05 1klsA28 HIS 21 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.63 1klsA28 ILE 22 H 0.09 0.56 -0.21 -0.55 8.25 8.15 1klsA28 ILE 22 HA -0.14 -0.10 0.35 -0.75 4.18 3.54 1klsA28 ILE 22 HB 0.06 0.23 0.19 -0.04 1.89 2.32 1klsA28 ILE 22 HG12 0.39 -0.11 0.02 -0.04 1.49 1.75 1klsA28 ILE 22 HG13 0.31 0.14 0.06 -0.04 1.21 1.68 1klsA28 ILE 22 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1klsA28 ILE 22 HD13 0.26 -0.02 -0.05 -0.04 0.88 1.03 1klsA28 LYS 23 H -0.02 0.61 -0.01 -0.55 8.42 8.45 1klsA28 LYS 23 HA -0.04 0.01 0.37 -0.75 4.32 3.91 1klsA28 LYS 23 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1klsA28 LYS 23 HB3 -0.02 0.16 0.18 -0.04 1.79 2.06 1klsA28 LYS 23 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.32 1klsA28 LYS 23 HG3 -0.03 0.01 -0.25 -0.04 1.46 1.16 1klsA28 LYS 23 HD2 -0.02 0.12 0.13 -0.04 1.69 1.87 1klsA28 LYS 23 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.62 1klsA28 LYS 23 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1klsA28 LYS 23 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1klsA28 THR 24 H -0.08 0.57 -0.36 -0.55 8.28 7.86 1klsA28 THR 24 HA -0.07 0.10 0.78 -0.75 4.39 4.45 1klsA28 THR 24 HB -0.05 0.02 0.08 -0.04 4.32 4.33 1klsA28 THR 24 HG23 -0.04 -0.02 0.07 -0.04 1.22 1.19 1klsA28 LYS 25 H -0.19 0.19 -0.11 -0.55 8.42 7.76 1klsA28 LYS 25 HA -0.21 0.07 0.58 -0.75 4.32 4.00 1klsA28 LYS 25 HB2 -0.91 0.03 -0.10 -0.04 1.87 0.85 1klsA28 LYS 25 HB3 -0.66 -0.10 -0.02 -0.04 1.79 0.97 1klsA28 LYS 25 HG2 -0.19 0.16 -0.34 -0.04 1.46 1.05 1klsA28 LYS 25 HG3 -0.17 -0.17 -0.07 -0.04 1.46 1.01 1klsA28 LYS 25 HD2 -0.07 -0.09 0.06 -0.04 1.69 1.54 1klsA28 LYS 25 HD3 -0.11 0.06 0.24 -0.04 1.68 1.83 1klsA28 LYS 25 HE2 0.06 -0.08 0.01 -0.04 2.99 2.93 1klsA28 LYS 25 HE3 -0.00 -0.05 0.04 -0.04 2.99 2.94 1klsA28 HIS 26 H -0.25 0.47 0.31 -0.55 8.41 8.39 1klsA28 HIS 26 HA -0.09 0.20 0.88 -0.75 4.63 4.86 1klsA28 HIS 26 HB2 -0.22 -0.01 0.10 -0.04 3.26 3.09 1klsA28 HIS 26 HB3 -0.24 0.02 0.02 -0.04 3.20 2.96 1klsA28 HIS 26 HD2 -0.05 -0.03 -0.04 -0.04 6.97 6.80 1klsA28 HIS 26 HE1 0.10 0.04 -0.13 -0.04 7.75 7.72 1klsA28 SER 27 H -0.06 0.40 0.09 -0.55 8.46 8.34 1klsA28 SER 27 HA -0.04 0.20 0.75 -0.75 4.49 4.65 1klsA28 SER 27 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 1klsA28 SER 27 HB3 -0.06 -0.04 -0.05 -0.04 3.93 3.73 1klsA28 LYS 28 H -0.04 0.06 -0.44 -0.55 8.42 7.45 1klsA28 LYS 28 HA -0.03 0.20 0.82 -0.75 4.32 4.56 1klsA28 LYS 28 HB2 -0.06 0.14 0.07 -0.04 1.87 1.98 1klsA28 LYS 28 HB3 -0.05 -0.14 0.01 -0.04 1.79 1.57 1klsA28 LYS 28 HG2 -0.03 0.07 0.07 -0.04 1.46 1.53 1klsA28 LYS 28 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.37 1klsA28 LYS 28 HD2 -0.02 -0.01 -0.27 -0.04 1.69 1.34 1klsA28 LYS 28 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1klsA28 LYS 28 HE2 -0.03 -0.00 -0.17 -0.04 2.99 2.75 1klsA28 LYS 28 HE3 -0.02 -0.09 -0.12 -0.04 2.99 2.73 1klsA28 GLU 29 H -0.04 0.05 -0.05 -0.55 8.60 8.02 1klsA28 GLU 29 HA -0.02 -0.01 0.28 -0.75 4.29 3.78 1klsA28 GLU 29 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 1klsA28 GLU 29 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1klsA28 GLU 29 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1klsA28 GLU 29 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1klsA28 LYS 30 H -0.02 -0.02 -0.08 -0.55 8.42 7.74 1klsA28 LYS 30 HA -0.01 0.23 0.73 -0.75 4.32 4.51 1klsA28 LYS 30 HB2 -0.01 0.21 0.02 -0.04 1.87 2.04 1klsA28 LYS 30 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 1klsA28 LYS 30 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1klsA28 LYS 30 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 1klsA28 LYS 30 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1klsA28 LYS 30 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1klsA28 LYS 30 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1klsA28 LYS 30 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94