============================================================================= 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 -5.222 8.484 -2.552 -99.200 -91.000 TYR 7 0.840 -0.082 -5.300 -3.627 -99.200 -91.000 HIS 21 0.900 0.827 -0.294 3.320 -99.200 -91.000 HIS 26 0.900 1.855 -5.191 1.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA15 LYS 1 HA -0.12 -0.08 0.22 -0.75 4.32 3.59 1klsA15 LYS 1 HB2 -0.05 -0.02 -0.01 -0.04 1.87 1.75 1klsA15 LYS 1 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 1klsA15 LYS 1 HG2 0.03 -0.03 0.11 -0.04 1.46 1.53 1klsA15 LYS 1 HG3 0.12 0.14 0.20 -0.04 1.46 1.88 1klsA15 LYS 1 HD2 0.07 -0.01 0.08 -0.04 1.69 1.79 1klsA15 LYS 1 HD3 0.11 -0.04 0.04 -0.04 1.68 1.74 1klsA15 LYS 1 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 1klsA15 LYS 1 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1klsA15 THR 2 H -0.17 0.07 0.12 -0.55 8.28 7.75 1klsA15 THR 2 HA 0.02 0.32 1.04 -0.75 4.39 5.01 1klsA15 THR 2 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 1klsA15 THR 2 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.12 1klsA15 TYR 3 H 0.16 0.49 0.30 -0.55 8.29 8.69 1klsA15 TYR 3 HA -0.02 0.16 0.79 -0.75 4.56 4.74 1klsA15 TYR 3 HB2 -0.02 -0.08 -0.04 -0.04 3.06 2.89 1klsA15 TYR 3 HB3 -0.01 0.01 0.04 -0.04 2.98 2.98 1klsA15 TYR 3 HD2 -0.01 -0.02 -0.31 -0.04 7.15 6.77 1klsA15 TYR 3 HE2 -0.00 0.18 -0.39 -0.04 6.85 6.59 1klsA15 GLN 4 H 0.08 0.20 0.17 -0.55 8.47 8.37 1klsA15 GLN 4 HA 0.01 0.29 0.93 -0.75 4.36 4.84 1klsA15 GLN 4 HB2 -0.02 0.07 -0.08 -0.04 2.15 2.08 1klsA15 GLN 4 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 1klsA15 GLN 4 HG2 -0.05 0.09 -0.01 -0.04 2.40 2.39 1klsA15 GLN 4 HG3 -0.07 -0.21 -0.05 -0.04 2.39 2.02 1klsA15 GLN 4 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.93 1klsA15 GLN 4 HE22 -0.02 0.09 -0.04 -0.04 7.69 7.67 1klsA15 CYS 5 H -0.03 0.22 0.22 -0.55 8.50 8.37 1klsA15 CYS 5 HA 0.03 0.24 0.74 -0.75 4.58 4.85 1klsA15 CYS 5 HB2 0.02 0.12 -0.02 -0.04 2.97 3.06 1klsA15 CYS 5 HB3 0.04 -0.28 0.12 -0.04 2.97 2.81 1klsA15 GLN 6 H -0.11 0.03 0.08 -0.55 8.47 7.92 1klsA15 GLN 6 HA -0.17 0.03 0.29 -0.75 4.36 3.76 1klsA15 GLN 6 HB2 -0.27 0.05 0.17 -0.04 2.15 2.05 1klsA15 GLN 6 HB3 -0.19 -0.02 -0.02 -0.04 2.02 1.74 1klsA15 GLN 6 HG2 -0.35 -0.06 -0.62 -0.04 2.40 1.32 1klsA15 GLN 6 HG3 -1.24 0.17 -0.12 -0.04 2.39 1.16 1klsA15 GLN 6 HE21 -0.26 0.03 -0.04 -0.04 6.97 6.66 1klsA15 GLN 6 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.56 1klsA15 TYR 7 H -0.10 -0.26 -0.49 -0.55 8.29 6.88 1klsA15 TYR 7 HA -0.11 0.22 0.79 -0.75 4.56 4.70 1klsA15 TYR 7 HB2 -0.52 -0.15 0.05 -0.04 3.06 2.40 1klsA15 TYR 7 HB3 -0.64 0.08 0.01 -0.04 2.98 2.39 1klsA15 TYR 7 HD2 -0.08 -0.06 0.09 -0.04 7.15 7.06 1klsA15 TYR 7 HE2 -0.00 -0.05 0.00 -0.04 6.85 6.76 1klsA15 CYS 8 H 0.12 0.07 0.02 -0.55 8.50 8.16 1klsA15 CYS 8 HA 0.09 0.27 0.71 -0.75 4.58 4.90 1klsA15 CYS 8 HB2 0.17 0.07 0.14 -0.04 2.97 3.30 1klsA15 CYS 8 HB3 0.32 0.10 -0.02 -0.04 2.97 3.33 1klsA15 GLU 9 H 0.02 0.03 -0.41 -0.55 8.60 7.70 1klsA15 GLU 9 HA -0.02 -0.16 0.30 -0.75 4.29 3.66 1klsA15 GLU 9 HB2 0.01 0.11 -0.07 -0.04 2.09 2.10 1klsA15 GLU 9 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1klsA15 GLU 9 HG2 0.00 0.06 -0.22 -0.04 2.34 2.14 1klsA15 GLU 9 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 1klsA15 LEU 10 H 0.03 -0.17 -0.28 -0.55 8.37 7.41 1klsA15 LEU 10 HA -0.00 0.19 0.73 -0.75 4.35 4.52 1klsA15 LEU 10 HB2 0.02 0.09 -0.01 -0.04 1.64 1.71 1klsA15 LEU 10 HB3 -0.15 -0.12 -0.03 -0.04 1.64 1.30 1klsA15 LEU 10 HG -0.07 0.10 0.02 -0.04 1.64 1.65 1klsA15 LEU 10 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1klsA15 LEU 10 HD23 -0.39 -0.02 -0.13 -0.04 0.89 0.31 1klsA15 ARG 11 H -0.02 0.19 0.21 -0.55 8.46 8.30 1klsA15 ARG 11 HA 0.01 0.28 0.99 -0.75 4.34 4.86 1klsA15 ARG 11 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 1klsA15 ARG 11 HB3 -0.00 0.01 0.00 -0.04 1.80 1.77 1klsA15 ARG 11 HG2 -0.00 -0.03 0.15 -0.04 1.67 1.75 1klsA15 ARG 11 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 1klsA15 ARG 11 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1klsA15 ARG 11 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1klsA15 SER 12 H 0.07 0.49 0.33 -0.55 8.46 8.80 1klsA15 SER 12 HA 0.02 0.17 0.78 -0.75 4.49 4.71 1klsA15 SER 12 HB2 -0.03 0.06 -0.22 -0.04 3.95 3.72 1klsA15 SER 12 HB3 0.07 0.06 -0.03 -0.04 3.93 3.98 1klsA15 ALA 13 H 0.05 0.04 0.22 -0.55 8.40 8.17 1klsA15 ALA 13 HA 0.18 0.40 0.93 -0.75 4.34 5.10 1klsA15 ALA 13 HB3 0.05 0.00 0.06 -0.04 1.41 1.49 1klsA15 ASP 14 H -0.02 -0.08 0.15 -0.55 8.40 7.91 1klsA15 ASP 14 HA -0.11 0.28 0.79 -0.75 4.63 4.83 1klsA15 ASP 14 HB2 -0.04 0.15 -0.02 -0.04 2.71 2.75 1klsA15 ASP 14 HB3 -0.09 -0.04 0.03 -0.04 2.70 2.56 1klsA15 SER 15 H -0.31 0.12 0.16 -0.55 8.46 7.88 1klsA15 SER 15 HA -0.70 0.22 0.74 -0.75 4.49 4.01 1klsA15 SER 15 HB2 -0.14 0.05 -0.01 -0.04 3.95 3.81 1klsA15 SER 15 HB3 -0.36 0.12 -0.02 -0.04 3.93 3.62 1klsA15 SER 16 H -0.13 0.10 0.15 -0.55 8.46 8.02 1klsA15 SER 16 HA -0.05 0.12 0.40 -0.75 4.49 4.21 1klsA15 SER 16 HB2 -0.04 0.06 0.15 -0.04 3.95 4.08 1klsA15 SER 16 HB3 -0.05 -0.04 0.11 -0.04 3.93 3.92 1klsA15 ASN 17 H -0.08 0.06 -0.20 -0.55 8.53 7.76 1klsA15 ASN 17 HA -0.01 0.10 0.33 -0.75 4.76 4.43 1klsA15 ASN 17 HB2 -0.01 0.08 0.01 -0.04 2.88 2.92 1klsA15 ASN 17 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 1klsA15 ASN 17 HD21 -0.03 0.07 -0.11 -0.04 7.03 6.92 1klsA15 ASN 17 HD22 -0.05 -0.06 -0.07 -0.04 7.74 7.51 1klsA15 LEU 18 H -0.10 0.08 -0.68 -0.55 8.37 7.12 1klsA15 LEU 18 HA 0.03 0.05 0.40 -0.75 4.35 4.08 1klsA15 LEU 18 HB2 -0.10 0.01 0.00 -0.04 1.64 1.52 1klsA15 LEU 18 HB3 -0.10 0.12 0.16 -0.04 1.64 1.78 1klsA15 LEU 18 HG 0.06 -0.01 -0.09 -0.04 1.64 1.56 1klsA15 LEU 18 HD13 0.07 0.01 -0.25 -0.04 0.93 0.73 1klsA15 LEU 18 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1klsA15 LYS 19 H -0.02 0.52 0.03 -0.55 8.42 8.39 1klsA15 LYS 19 HA 0.06 0.03 0.37 -0.75 4.32 4.03 1klsA15 LYS 19 HB2 0.02 0.00 0.03 -0.04 1.87 1.89 1klsA15 LYS 19 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 1klsA15 LYS 19 HG2 -0.02 -0.01 0.18 -0.04 1.46 1.57 1klsA15 LYS 19 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1klsA15 LYS 19 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1klsA15 LYS 19 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1klsA15 LYS 19 HE2 -0.01 0.02 0.02 -0.04 2.99 2.99 1klsA15 LYS 19 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1klsA15 THR 20 H 0.02 0.40 -0.25 -0.55 8.28 7.91 1klsA15 THR 20 HA 0.01 0.02 0.36 -0.75 4.39 4.03 1klsA15 THR 20 HB 0.01 -0.00 -0.04 -0.04 4.32 4.24 1klsA15 THR 20 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1klsA15 HIS 21 H 0.11 0.52 -0.15 -0.55 8.41 8.35 1klsA15 HIS 21 HA -0.02 -0.02 0.33 -0.75 4.63 4.16 1klsA15 HIS 21 HB2 0.01 0.05 0.14 -0.04 3.26 3.42 1klsA15 HIS 21 HB3 0.04 0.14 0.23 -0.04 3.20 3.57 1klsA15 HIS 21 HD2 0.21 0.01 -0.12 -0.04 6.97 7.02 1klsA15 HIS 21 HE1 0.03 0.03 -0.05 -0.04 7.75 7.72 1klsA15 ILE 22 H 0.20 0.50 -0.19 -0.55 8.25 8.22 1klsA15 ILE 22 HA 0.16 -0.04 0.40 -0.75 4.18 3.95 1klsA15 ILE 22 HB 0.13 0.13 0.17 -0.04 1.89 2.28 1klsA15 ILE 22 HG12 0.50 -0.04 0.06 -0.04 1.49 1.97 1klsA15 ILE 22 HG13 0.34 0.10 0.08 -0.04 1.21 1.68 1klsA15 ILE 22 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.93 1klsA15 ILE 22 HD13 0.21 -0.00 -0.00 -0.04 0.88 1.05 1klsA15 LYS 23 H 0.03 0.47 -0.01 -0.55 8.42 8.35 1klsA15 LYS 23 HA -0.01 -0.03 0.36 -0.75 4.32 3.88 1klsA15 LYS 23 HB2 -0.01 0.13 0.19 -0.04 1.87 2.14 1klsA15 LYS 23 HB3 -0.01 -0.03 -0.00 -0.04 1.79 1.70 1klsA15 LYS 23 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1klsA15 LYS 23 HG3 0.02 0.20 0.12 -0.04 1.46 1.76 1klsA15 LYS 23 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 1klsA15 LYS 23 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1klsA15 LYS 23 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1klsA15 LYS 23 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1klsA15 THR 24 H -0.08 0.53 -0.32 -0.55 8.28 7.86 1klsA15 THR 24 HA -0.07 0.14 0.75 -0.75 4.39 4.46 1klsA15 THR 24 HB -0.05 -0.06 -0.04 -0.04 4.32 4.14 1klsA15 THR 24 HG23 -0.09 0.03 -0.12 -0.04 1.22 1.00 1klsA15 LYS 25 H -0.30 0.57 0.15 -0.55 8.42 8.29 1klsA15 LYS 25 HA -0.24 0.20 0.85 -0.75 4.32 4.37 1klsA15 LYS 25 HB2 -1.00 0.00 0.02 -0.04 1.87 0.85 1klsA15 LYS 25 HB3 -0.48 -0.04 0.10 -0.04 1.79 1.33 1klsA15 LYS 25 HG2 -0.20 0.04 -0.12 -0.04 1.46 1.13 1klsA15 LYS 25 HG3 -0.35 0.09 0.02 -0.04 1.46 1.18 1klsA15 LYS 25 HD2 -0.32 -0.05 -0.02 -0.04 1.69 1.26 1klsA15 LYS 25 HD3 -0.11 -0.00 0.00 -0.04 1.68 1.53 1klsA15 LYS 25 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.98 1klsA15 LYS 25 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 1klsA15 HIS 26 H -0.22 0.44 0.09 -0.55 8.41 8.17 1klsA15 HIS 26 HA -0.12 0.27 0.90 -0.75 4.63 4.92 1klsA15 HIS 26 HB2 -0.21 0.02 0.13 -0.04 3.26 3.15 1klsA15 HIS 26 HB3 -0.36 -0.02 0.01 -0.04 3.20 2.79 1klsA15 HIS 26 HD2 0.12 -0.04 -0.05 -0.04 6.97 6.95 1klsA15 HIS 26 HE1 0.07 -0.00 -0.10 -0.04 7.75 7.68 1klsA15 SER 27 H -0.05 0.49 0.03 -0.55 8.46 8.39 1klsA15 SER 27 HA -0.05 0.13 0.62 -0.75 4.49 4.44 1klsA15 SER 27 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1klsA15 SER 27 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.80 1klsA15 LYS 28 H -0.06 0.01 -1.42 -0.55 8.42 6.40 1klsA15 LYS 28 HA -0.04 0.07 0.43 -0.75 4.32 4.03 1klsA15 LYS 28 HB2 -0.05 0.21 -0.04 -0.04 1.87 1.95 1klsA15 LYS 28 HB3 -0.08 -0.01 -0.14 -0.04 1.79 1.52 1klsA15 LYS 28 HG2 -0.04 -0.05 0.12 -0.04 1.46 1.44 1klsA15 LYS 28 HG3 -0.05 0.02 0.15 -0.04 1.46 1.54 1klsA15 LYS 28 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1klsA15 LYS 28 HD3 -0.03 0.01 0.07 -0.04 1.68 1.69 1klsA15 LYS 28 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.92 1klsA15 LYS 28 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1klsA15 GLU 29 H -0.03 0.20 -0.25 -0.55 8.60 7.97 1klsA15 GLU 29 HA -0.02 -0.00 0.30 -0.75 4.29 3.81 1klsA15 GLU 29 HB2 -0.03 0.10 0.32 -0.04 2.09 2.43 1klsA15 GLU 29 HB3 -0.05 0.05 0.07 -0.04 1.99 2.02 1klsA15 GLU 29 HG2 -0.01 -0.07 -0.32 -0.04 2.34 1.90 1klsA15 GLU 29 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1klsA15 LYS 30 H -0.03 0.22 -0.30 -0.55 8.42 7.76 1klsA15 LYS 30 HA 0.01 0.12 0.32 -0.75 4.32 4.01 1klsA15 LYS 30 HB2 -0.02 0.06 0.24 -0.04 1.87 2.11 1klsA15 LYS 30 HB3 -0.00 0.01 0.23 -0.04 1.79 1.99 1klsA15 LYS 30 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.44 1klsA15 LYS 30 HG3 -0.05 -0.02 0.07 -0.04 1.46 1.42 1klsA15 LYS 30 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1klsA15 LYS 30 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1klsA15 LYS 30 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1klsA15 LYS 30 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95