============================================================================= 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 -5.818 8.007 -4.123 -99.200 -91.000 TYR 7 0.840 1.264 -5.925 -3.724 -99.200 -91.000 HIS 21 0.900 0.625 -0.790 3.442 -99.200 -91.000 HIS 26 0.900 1.650 -5.412 1.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA1 LYS 1 HA 0.03 -0.04 0.23 -0.75 4.32 3.78 1klsA1 LYS 1 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 1klsA1 LYS 1 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1klsA1 LYS 1 HG2 0.01 0.03 0.09 -0.04 1.46 1.54 1klsA1 LYS 1 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1klsA1 LYS 1 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1klsA1 LYS 1 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1klsA1 LYS 1 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1klsA1 LYS 1 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1klsA1 THR 2 H 0.04 0.16 0.11 -0.55 8.28 8.04 1klsA1 THR 2 HA 0.18 0.30 0.88 -0.75 4.39 4.99 1klsA1 THR 2 HB 0.05 0.04 -0.09 -0.04 4.32 4.27 1klsA1 THR 2 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.98 1klsA1 TYR 3 H 0.23 0.16 0.13 -0.55 8.29 8.26 1klsA1 TYR 3 HA -0.01 0.18 0.83 -0.75 4.56 4.80 1klsA1 TYR 3 HB2 -0.00 -0.20 -0.19 -0.04 3.06 2.63 1klsA1 TYR 3 HB3 -0.00 0.09 -0.07 -0.04 2.98 2.95 1klsA1 TYR 3 HD2 0.00 0.06 -0.16 -0.04 7.15 7.01 1klsA1 TYR 3 HE2 0.00 0.08 0.01 -0.04 6.85 6.90 1klsA1 GLN 4 H 0.02 0.18 0.10 -0.55 8.47 8.22 1klsA1 GLN 4 HA 0.03 0.11 0.63 -0.75 4.36 4.37 1klsA1 GLN 4 HB2 0.00 0.01 -0.12 -0.04 2.15 2.00 1klsA1 GLN 4 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.02 1klsA1 GLN 4 HG2 -0.01 0.05 -0.05 -0.04 2.40 2.35 1klsA1 GLN 4 HG3 -0.00 0.17 -0.01 -0.04 2.39 2.50 1klsA1 GLN 4 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 1klsA1 GLN 4 HE22 0.00 0.19 -0.15 -0.04 7.69 7.69 1klsA1 CYS 5 H 0.02 0.06 -0.01 -0.55 8.50 8.02 1klsA1 CYS 5 HA 0.08 0.14 0.61 -0.75 4.58 4.65 1klsA1 CYS 5 HB2 0.07 0.30 0.15 -0.04 2.97 3.46 1klsA1 CYS 5 HB3 0.09 -0.14 -0.02 -0.04 2.97 2.86 1klsA1 GLN 6 H -0.04 0.10 0.11 -0.55 8.47 8.09 1klsA1 GLN 6 HA -0.17 0.26 0.73 -0.75 4.36 4.43 1klsA1 GLN 6 HB2 -0.16 -0.00 -0.08 -0.04 2.15 1.87 1klsA1 GLN 6 HB3 -0.49 -0.01 0.03 -0.04 2.02 1.51 1klsA1 GLN 6 HG2 -0.39 0.04 0.15 -0.04 2.40 2.16 1klsA1 GLN 6 HG3 -0.18 0.04 0.06 -0.04 2.39 2.27 1klsA1 GLN 6 HE21 -0.22 0.03 0.02 -0.04 6.97 6.76 1klsA1 GLN 6 HE22 -0.10 -0.01 -0.00 -0.04 7.69 7.54 1klsA1 TYR 7 H -0.08 -0.19 -0.11 -0.55 8.29 7.37 1klsA1 TYR 7 HA -0.15 0.26 0.84 -0.75 4.56 4.76 1klsA1 TYR 7 HB2 -1.15 -0.17 0.05 -0.04 3.06 1.75 1klsA1 TYR 7 HB3 -0.75 0.10 -0.02 -0.04 2.98 2.26 1klsA1 TYR 7 HD2 -0.16 -0.04 0.01 -0.04 7.15 6.91 1klsA1 TYR 7 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 1klsA1 CYS 8 H 0.10 -0.16 -0.01 -0.55 8.50 7.88 1klsA1 CYS 8 HA 0.08 0.31 0.80 -0.75 4.58 5.02 1klsA1 CYS 8 HB2 0.15 0.09 0.12 -0.04 2.97 3.29 1klsA1 CYS 8 HB3 0.29 0.13 -0.01 -0.04 2.97 3.33 1klsA1 GLU 9 H 0.10 0.11 0.08 -0.55 8.60 8.34 1klsA1 GLU 9 HA 0.02 0.10 0.40 -0.75 4.29 4.06 1klsA1 GLU 9 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1klsA1 GLU 9 HB3 0.02 0.20 -0.11 -0.04 1.99 2.06 1klsA1 GLU 9 HG2 0.04 -0.08 -0.18 -0.04 2.34 2.09 1klsA1 GLU 9 HG3 0.03 -0.00 -0.05 -0.04 2.34 2.27 1klsA1 LEU 10 H 0.04 0.01 0.14 -0.55 8.37 8.01 1klsA1 LEU 10 HA -0.03 0.21 0.90 -0.75 4.35 4.67 1klsA1 LEU 10 HB2 -0.02 0.01 0.04 -0.04 1.64 1.62 1klsA1 LEU 10 HB3 -0.30 -0.08 0.12 -0.04 1.64 1.35 1klsA1 LEU 10 HG -0.09 0.07 0.09 -0.04 1.64 1.67 1klsA1 LEU 10 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 1klsA1 LEU 10 HD23 -0.40 -0.01 -0.31 -0.04 0.89 0.13 1klsA1 ARG 11 H -0.04 0.21 0.19 -0.55 8.46 8.27 1klsA1 ARG 11 HA -0.01 0.17 0.86 -0.75 4.34 4.60 1klsA1 ARG 11 HB2 0.03 0.05 0.01 -0.04 1.90 1.94 1klsA1 ARG 11 HB3 0.01 -0.05 -0.10 -0.04 1.80 1.62 1klsA1 ARG 11 HG2 0.01 0.02 -0.07 -0.04 1.67 1.59 1klsA1 ARG 11 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.64 1klsA1 ARG 11 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.09 1klsA1 ARG 11 HD3 -0.01 0.03 -0.59 -0.04 3.22 2.60 1klsA1 SER 12 H 0.02 0.31 0.07 -0.55 8.46 8.31 1klsA1 SER 12 HA -0.02 0.23 0.82 -0.75 4.49 4.76 1klsA1 SER 12 HB2 -0.02 0.07 -0.10 -0.04 3.95 3.86 1klsA1 SER 12 HB3 -0.02 -0.15 0.15 -0.04 3.93 3.87 1klsA1 ALA 13 H -0.03 0.07 0.08 -0.55 8.40 7.97 1klsA1 ALA 13 HA 0.01 0.15 0.59 -0.75 4.34 4.34 1klsA1 ALA 13 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 1klsA1 ASP 14 H -0.16 0.16 0.23 -0.55 8.40 8.09 1klsA1 ASP 14 HA -1.54 0.26 0.82 -0.75 4.63 3.42 1klsA1 ASP 14 HB2 -0.27 -0.01 0.05 -0.04 2.71 2.44 1klsA1 ASP 14 HB3 -0.57 -0.04 0.11 -0.04 2.70 2.15 1klsA1 SER 15 H -1.15 0.28 0.15 -0.55 8.46 7.19 1klsA1 SER 15 HA 0.04 0.06 0.36 -0.75 4.49 4.19 1klsA1 SER 15 HB2 0.05 0.07 -0.01 -0.04 3.95 4.02 1klsA1 SER 15 HB3 0.19 0.10 0.13 -0.04 3.93 4.31 1klsA1 SER 16 H -0.14 0.09 -0.25 -0.55 8.46 7.61 1klsA1 SER 16 HA -0.04 0.08 0.32 -0.75 4.49 4.10 1klsA1 SER 16 HB2 -0.05 0.08 -0.02 -0.04 3.95 3.92 1klsA1 SER 16 HB3 -0.08 0.03 0.05 -0.04 3.93 3.88 1klsA1 ASN 17 H -0.05 0.19 -0.21 -0.55 8.53 7.91 1klsA1 ASN 17 HA 0.00 0.18 0.85 -0.75 4.76 5.04 1klsA1 ASN 17 HB2 -0.02 0.04 0.02 -0.04 2.88 2.88 1klsA1 ASN 17 HB3 -0.02 -0.06 0.13 -0.04 2.79 2.79 1klsA1 ASN 17 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.87 1klsA1 ASN 17 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1klsA1 LEU 18 H -0.01 0.15 0.12 -0.55 8.37 8.09 1klsA1 LEU 18 HA 0.07 0.01 0.31 -0.75 4.35 3.99 1klsA1 LEU 18 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 1klsA1 LEU 18 HB3 0.07 0.02 0.02 -0.04 1.64 1.71 1klsA1 LEU 18 HG 0.04 -0.01 -0.10 -0.04 1.64 1.53 1klsA1 LEU 18 HD13 0.10 -0.02 -0.37 -0.04 0.93 0.60 1klsA1 LEU 18 HD23 0.14 -0.02 -0.18 -0.04 0.89 0.79 1klsA1 LYS 19 H 0.05 0.57 -0.27 -0.55 8.42 8.21 1klsA1 LYS 19 HA 0.08 -0.02 0.32 -0.75 4.32 3.96 1klsA1 LYS 19 HB2 0.03 0.06 -0.05 -0.04 1.87 1.87 1klsA1 LYS 19 HB3 0.04 0.01 -0.05 -0.04 1.79 1.74 1klsA1 LYS 19 HG2 0.04 0.13 -0.13 -0.04 1.46 1.45 1klsA1 LYS 19 HG3 0.03 0.02 -0.10 -0.04 1.46 1.36 1klsA1 LYS 19 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.66 1klsA1 LYS 19 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 1klsA1 LYS 19 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1klsA1 LYS 19 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1klsA1 THR 20 H 0.05 0.36 -0.24 -0.55 8.28 7.89 1klsA1 THR 20 HA 0.03 0.01 0.38 -0.75 4.39 4.05 1klsA1 THR 20 HB 0.04 0.08 0.15 -0.04 4.32 4.54 1klsA1 THR 20 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.13 1klsA1 HIS 21 H 0.13 0.27 -0.11 -0.55 8.41 8.15 1klsA1 HIS 21 HA -0.00 0.01 0.33 -0.75 4.63 4.21 1klsA1 HIS 21 HB2 0.03 -0.02 0.06 -0.04 3.26 3.29 1klsA1 HIS 21 HB3 0.06 0.19 0.18 -0.04 3.20 3.59 1klsA1 HIS 21 HD2 0.19 -0.04 -0.06 -0.04 6.97 7.01 1klsA1 HIS 21 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 1klsA1 ILE 22 H 0.18 0.43 -0.19 -0.55 8.25 8.13 1klsA1 ILE 22 HA 0.15 -0.05 0.35 -0.75 4.18 3.88 1klsA1 ILE 22 HB 0.13 0.21 0.20 -0.04 1.89 2.39 1klsA1 ILE 22 HG12 0.37 -0.14 0.04 -0.04 1.49 1.72 1klsA1 ILE 22 HG13 0.30 0.13 0.04 -0.04 1.21 1.63 1klsA1 ILE 22 HG23 0.29 -0.02 -0.09 -0.04 0.93 1.07 1klsA1 ILE 22 HD13 0.14 -0.00 -0.04 -0.04 0.88 0.93 1klsA1 LYS 23 H 0.04 0.48 0.07 -0.55 8.42 8.45 1klsA1 LYS 23 HA 0.00 -0.12 0.42 -0.75 4.32 3.87 1klsA1 LYS 23 HB2 0.00 0.14 0.17 -0.04 1.87 2.15 1klsA1 LYS 23 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1klsA1 LYS 23 HG2 0.03 -0.08 0.09 -0.04 1.46 1.46 1klsA1 LYS 23 HG3 0.04 0.13 0.11 -0.04 1.46 1.70 1klsA1 LYS 23 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 1klsA1 LYS 23 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1klsA1 LYS 23 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1klsA1 LYS 23 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 1klsA1 THR 24 H -0.07 0.48 -0.31 -0.55 8.28 7.83 1klsA1 THR 24 HA -0.06 0.12 0.77 -0.75 4.39 4.46 1klsA1 THR 24 HB -0.06 -0.03 0.01 -0.04 4.32 4.21 1klsA1 THR 24 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.11 1klsA1 LYS 25 H -0.29 0.61 0.23 -0.55 8.42 8.41 1klsA1 LYS 25 HA -0.22 0.15 0.72 -0.75 4.32 4.21 1klsA1 LYS 25 HB2 -0.78 0.06 0.09 -0.04 1.87 1.19 1klsA1 LYS 25 HB3 -0.53 -0.05 0.06 -0.04 1.79 1.23 1klsA1 LYS 25 HG2 -0.10 -0.07 0.01 -0.04 1.46 1.26 1klsA1 LYS 25 HG3 -0.14 0.03 0.02 -0.04 1.46 1.34 1klsA1 LYS 25 HD2 -0.14 -0.06 -0.43 -0.04 1.69 1.03 1klsA1 LYS 25 HD3 -0.16 0.06 0.05 -0.04 1.68 1.58 1klsA1 LYS 25 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1klsA1 LYS 25 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.88 1klsA1 HIS 26 H -0.24 0.38 0.06 -0.55 8.41 8.07 1klsA1 HIS 26 HA -0.22 0.19 0.79 -0.75 4.63 4.64 1klsA1 HIS 26 HB2 -0.23 -0.03 0.03 -0.04 3.26 3.00 1klsA1 HIS 26 HB3 -0.83 0.02 -0.05 -0.04 3.20 2.30 1klsA1 HIS 26 HD2 0.09 -0.08 -0.04 -0.04 6.97 6.89 1klsA1 HIS 26 HE1 0.08 0.02 -0.11 -0.04 7.75 7.70 1klsA1 SER 27 H -0.08 0.21 -0.05 -0.55 8.46 8.00 1klsA1 SER 27 HA -0.04 0.03 0.39 -0.75 4.49 4.12 1klsA1 SER 27 HB2 -0.04 -0.12 0.11 -0.04 3.95 3.85 1klsA1 SER 27 HB3 -0.06 0.12 0.00 -0.04 3.93 3.96 1klsA1 LYS 28 H -0.02 0.02 -0.11 -0.55 8.42 7.75 1klsA1 LYS 28 HA 0.00 0.01 0.25 -0.75 4.32 3.82 1klsA1 LYS 28 HB2 0.01 -0.13 0.03 -0.04 1.87 1.73 1klsA1 LYS 28 HB3 0.04 0.05 0.03 -0.04 1.79 1.87 1klsA1 LYS 28 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1klsA1 LYS 28 HG3 0.04 0.03 0.00 -0.04 1.46 1.48 1klsA1 LYS 28 HD2 0.11 0.03 -0.00 -0.04 1.69 1.79 1klsA1 LYS 28 HD3 0.12 -0.01 -0.00 -0.04 1.68 1.75 1klsA1 LYS 28 HE2 0.12 -0.02 -0.01 -0.04 2.99 3.04 1klsA1 LYS 28 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 1klsA1 GLU 29 H -0.01 0.03 -0.04 -0.55 8.60 8.04 1klsA1 GLU 29 HA -0.02 0.22 0.79 -0.75 4.29 4.52 1klsA1 GLU 29 HB2 0.01 0.02 -0.08 -0.04 2.09 1.99 1klsA1 GLU 29 HB3 0.01 -0.05 0.09 -0.04 1.99 1.99 1klsA1 GLU 29 HG2 0.01 -0.03 0.06 -0.04 2.34 2.33 1klsA1 GLU 29 HG3 -0.00 -0.02 0.17 -0.04 2.34 2.44 1klsA1 LYS 30 H -0.03 0.84 -0.03 -0.55 8.42 8.65 1klsA1 LYS 30 HA -0.01 0.17 0.66 -0.75 4.32 4.38 1klsA1 LYS 30 HB2 -0.02 0.09 0.04 -0.04 1.87 1.94 1klsA1 LYS 30 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.78 1klsA1 LYS 30 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.32 1klsA1 LYS 30 HG3 -0.01 -0.20 -0.33 -0.04 1.46 0.87 1klsA1 LYS 30 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1klsA1 LYS 30 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1klsA1 LYS 30 HE2 0.00 -0.07 -0.08 -0.04 2.99 2.80 1klsA1 LYS 30 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92