============================================================================= 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 -5.120 7.519 -4.177 -99.200 -91.000 TYR 7 0.840 0.222 -4.619 -4.103 -99.200 -91.000 HIS 21 0.900 0.845 -0.589 2.791 -99.200 -91.000 HIS 26 0.900 1.944 -5.193 0.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA8 LYS 1 HA 0.01 -0.02 0.15 -0.75 4.32 3.71 1klsA8 LYS 1 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 1klsA8 LYS 1 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1klsA8 LYS 1 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1klsA8 LYS 1 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.40 1klsA8 LYS 1 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1klsA8 LYS 1 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1klsA8 LYS 1 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1klsA8 LYS 1 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1klsA8 THR 2 H 0.01 0.19 0.11 -0.55 8.28 8.05 1klsA8 THR 2 HA 0.12 0.16 0.88 -0.75 4.39 4.80 1klsA8 THR 2 HB 0.06 0.12 0.17 -0.04 4.32 4.62 1klsA8 THR 2 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.97 1klsA8 TYR 3 H 0.19 0.65 0.33 -0.55 8.29 8.91 1klsA8 TYR 3 HA -0.01 0.13 0.84 -0.75 4.56 4.76 1klsA8 TYR 3 HB2 -0.01 0.12 0.07 -0.04 3.06 3.19 1klsA8 TYR 3 HB3 -0.00 -0.04 -0.03 -0.04 2.98 2.87 1klsA8 TYR 3 HD2 0.00 0.00 -0.26 -0.04 7.15 6.86 1klsA8 TYR 3 HE2 0.00 0.01 -0.10 -0.04 6.85 6.73 1klsA8 GLN 4 H -0.04 0.19 0.18 -0.55 8.47 8.25 1klsA8 GLN 4 HA 0.01 0.25 1.00 -0.75 4.36 4.87 1klsA8 GLN 4 HB2 -0.02 -0.00 -0.11 -0.04 2.15 1.97 1klsA8 GLN 4 HB3 -0.05 -0.01 -0.01 -0.04 2.02 1.92 1klsA8 GLN 4 HG2 -0.03 -0.01 -0.04 -0.04 2.40 2.28 1klsA8 GLN 4 HG3 -0.03 0.20 0.03 -0.04 2.39 2.55 1klsA8 GLN 4 HE21 -0.01 -0.13 -0.15 -0.04 6.97 6.65 1klsA8 GLN 4 HE22 -0.01 -0.00 -0.62 -0.04 7.69 7.02 1klsA8 CYS 5 H -0.01 0.38 0.27 -0.55 8.50 8.60 1klsA8 CYS 5 HA -0.01 0.14 0.76 -0.75 4.58 4.72 1klsA8 CYS 5 HB2 0.07 0.08 0.06 -0.04 2.97 3.14 1klsA8 CYS 5 HB3 0.07 -0.30 0.13 -0.04 2.97 2.83 1klsA8 GLN 6 H -0.44 0.16 0.06 -0.55 8.47 7.70 1klsA8 GLN 6 HA -0.19 0.27 0.76 -0.75 4.36 4.44 1klsA8 GLN 6 HB2 -0.25 0.05 0.16 -0.04 2.15 2.06 1klsA8 GLN 6 HB3 -0.21 0.03 -0.07 -0.04 2.02 1.73 1klsA8 GLN 6 HG2 -0.98 0.02 0.02 -0.04 2.40 1.42 1klsA8 GLN 6 HG3 -0.27 0.02 0.03 -0.04 2.39 2.14 1klsA8 GLN 6 HE21 -0.45 0.03 -0.02 -0.04 6.97 6.49 1klsA8 GLN 6 HE22 -0.02 0.00 0.03 -0.04 7.69 7.66 1klsA8 TYR 7 H -0.13 -0.06 -0.35 -0.55 8.29 7.20 1klsA8 TYR 7 HA -0.14 0.22 0.78 -0.75 4.56 4.66 1klsA8 TYR 7 HB2 -0.59 -0.15 0.03 -0.04 3.06 2.31 1klsA8 TYR 7 HB3 -0.91 0.10 0.00 -0.04 2.98 2.13 1klsA8 TYR 7 HD2 -0.06 0.02 0.03 -0.04 7.15 7.09 1klsA8 TYR 7 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1klsA8 CYS 8 H 0.16 -0.14 -0.07 -0.55 8.50 7.90 1klsA8 CYS 8 HA 0.10 0.28 0.77 -0.75 4.58 4.98 1klsA8 CYS 8 HB2 0.17 0.07 0.13 -0.04 2.97 3.29 1klsA8 CYS 8 HB3 0.36 0.14 -0.03 -0.04 2.97 3.39 1klsA8 GLU 9 H 0.11 0.13 0.02 -0.55 8.60 8.32 1klsA8 GLU 9 HA 0.02 0.22 0.63 -0.75 4.29 4.40 1klsA8 GLU 9 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 1klsA8 GLU 9 HB3 0.01 0.02 0.16 -0.04 1.99 2.14 1klsA8 GLU 9 HG2 0.01 0.14 -0.04 -0.04 2.34 2.41 1klsA8 GLU 9 HG3 0.03 -0.09 -0.57 -0.04 2.34 1.68 1klsA8 LEU 10 H 0.04 0.05 0.07 -0.55 8.37 7.97 1klsA8 LEU 10 HA -0.04 0.22 0.93 -0.75 4.35 4.71 1klsA8 LEU 10 HB2 -0.17 0.01 0.02 -0.04 1.64 1.46 1klsA8 LEU 10 HB3 -0.31 -0.07 0.05 -0.04 1.64 1.27 1klsA8 LEU 10 HG -0.14 0.09 -0.28 -0.04 1.64 1.27 1klsA8 LEU 10 HD13 -0.07 0.02 0.06 -0.04 0.93 0.89 1klsA8 LEU 10 HD23 -0.53 -0.01 -0.12 -0.04 0.89 0.19 1klsA8 ARG 11 H -0.04 0.23 0.24 -0.55 8.46 8.34 1klsA8 ARG 11 HA 0.00 0.33 1.05 -0.75 4.34 4.97 1klsA8 ARG 11 HB2 0.01 0.07 0.04 -0.04 1.90 1.97 1klsA8 ARG 11 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 1klsA8 ARG 11 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.61 1klsA8 ARG 11 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1klsA8 ARG 11 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1klsA8 ARG 11 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 1klsA8 SER 12 H 0.04 0.68 0.39 -0.55 8.46 9.03 1klsA8 SER 12 HA -0.00 0.16 0.73 -0.75 4.49 4.63 1klsA8 SER 12 HB2 -0.02 0.05 -0.10 -0.04 3.95 3.84 1klsA8 SER 12 HB3 -0.01 0.17 0.03 -0.04 3.93 4.08 1klsA8 ALA 13 H -0.01 0.10 0.22 -0.55 8.40 8.17 1klsA8 ALA 13 HA 0.05 0.24 0.81 -0.75 4.34 4.68 1klsA8 ALA 13 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1klsA8 ASP 14 H -0.05 -0.09 0.01 -0.55 8.40 7.72 1klsA8 ASP 14 HA -0.20 0.30 0.77 -0.75 4.63 4.75 1klsA8 ASP 14 HB2 -0.12 -0.13 0.17 -0.04 2.71 2.59 1klsA8 ASP 14 HB3 -0.07 0.13 -0.02 -0.04 2.70 2.70 1klsA8 SER 15 H -0.29 0.04 0.19 -0.55 8.46 7.85 1klsA8 SER 15 HA -0.35 0.22 0.81 -0.75 4.49 4.41 1klsA8 SER 15 HB2 -1.21 0.12 -0.06 -0.04 3.95 2.76 1klsA8 SER 15 HB3 -0.27 0.01 0.05 -0.04 3.93 3.68 1klsA8 SER 16 H -0.15 -0.00 0.18 -0.55 8.46 7.94 1klsA8 SER 16 HA -0.04 0.12 0.37 -0.75 4.49 4.19 1klsA8 SER 16 HB2 -0.03 0.10 0.02 -0.04 3.95 4.00 1klsA8 SER 16 HB3 -0.05 0.06 0.15 -0.04 3.93 4.05 1klsA8 ASN 17 H -0.05 0.01 -0.41 -0.55 8.53 7.53 1klsA8 ASN 17 HA 0.01 0.16 0.62 -0.75 4.76 4.79 1klsA8 ASN 17 HB2 0.01 0.05 -0.01 -0.04 2.88 2.90 1klsA8 ASN 17 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 1klsA8 ASN 17 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.94 1klsA8 ASN 17 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.59 1klsA8 LEU 18 H -0.01 0.07 -0.19 -0.55 8.37 7.69 1klsA8 LEU 18 HA 0.11 -0.00 0.29 -0.75 4.35 3.99 1klsA8 LEU 18 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1klsA8 LEU 18 HB3 0.07 0.08 0.08 -0.04 1.64 1.82 1klsA8 LEU 18 HG 0.19 -0.03 -0.15 -0.04 1.64 1.61 1klsA8 LEU 18 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 1klsA8 LEU 18 HD23 0.19 0.03 -0.12 -0.04 0.89 0.94 1klsA8 LYS 19 H 0.04 0.43 -0.41 -0.55 8.42 7.92 1klsA8 LYS 19 HA 0.08 0.03 0.32 -0.75 4.32 4.00 1klsA8 LYS 19 HB2 0.02 0.01 -0.00 -0.04 1.87 1.87 1klsA8 LYS 19 HB3 0.03 0.06 0.03 -0.04 1.79 1.86 1klsA8 LYS 19 HG2 0.05 -0.01 0.01 -0.04 1.46 1.46 1klsA8 LYS 19 HG3 0.02 0.00 -0.02 -0.04 1.46 1.43 1klsA8 LYS 19 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 1klsA8 LYS 19 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.57 1klsA8 LYS 19 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 1klsA8 LYS 19 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 1klsA8 THR 20 H 0.04 0.22 -0.21 -0.55 8.28 7.79 1klsA8 THR 20 HA 0.02 0.02 0.39 -0.75 4.39 4.06 1klsA8 THR 20 HB 0.04 0.05 0.16 -0.04 4.32 4.52 1klsA8 THR 20 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1klsA8 HIS 21 H 0.13 0.65 -0.06 -0.55 8.41 8.58 1klsA8 HIS 21 HA -0.02 -0.01 0.30 -0.75 4.63 4.15 1klsA8 HIS 21 HB2 0.03 -0.04 -0.01 -0.04 3.26 3.20 1klsA8 HIS 21 HB3 0.06 0.19 0.17 -0.04 3.20 3.58 1klsA8 HIS 21 HD2 0.23 0.01 -0.09 -0.04 6.97 7.07 1klsA8 HIS 21 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1klsA8 ILE 22 H 0.14 0.56 -0.19 -0.55 8.25 8.20 1klsA8 ILE 22 HA 0.01 -0.03 0.38 -0.75 4.18 3.78 1klsA8 ILE 22 HB 0.08 0.15 0.17 -0.04 1.89 2.24 1klsA8 ILE 22 HG12 0.47 -0.07 0.01 -0.04 1.49 1.86 1klsA8 ILE 22 HG13 0.35 0.05 0.07 -0.04 1.21 1.63 1klsA8 ILE 22 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.74 1klsA8 ILE 22 HD13 0.24 -0.00 -0.03 -0.04 0.88 1.04 1klsA8 LYS 23 H -0.01 0.40 -0.03 -0.55 8.42 8.23 1klsA8 LYS 23 HA -0.04 -0.05 0.42 -0.75 4.32 3.90 1klsA8 LYS 23 HB2 -0.00 0.06 0.20 -0.04 1.87 2.08 1klsA8 LYS 23 HB3 -0.02 0.11 0.18 -0.04 1.79 2.02 1klsA8 LYS 23 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.30 1klsA8 LYS 23 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1klsA8 LYS 23 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1klsA8 LYS 23 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1klsA8 LYS 23 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1klsA8 LYS 23 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1klsA8 THR 24 H -0.09 0.56 -0.30 -0.55 8.28 7.90 1klsA8 THR 24 HA -0.07 -0.07 0.60 -0.75 4.39 4.10 1klsA8 THR 24 HB -0.08 0.04 -0.00 -0.04 4.32 4.23 1klsA8 THR 24 HG23 -0.04 -0.03 -0.15 -0.04 1.22 0.96 1klsA8 LYS 25 H -0.34 0.65 0.18 -0.55 8.42 8.35 1klsA8 LYS 25 HA -0.19 0.18 0.81 -0.75 4.32 4.37 1klsA8 LYS 25 HB2 -0.81 -0.02 0.02 -0.04 1.87 1.02 1klsA8 LYS 25 HB3 -0.31 -0.03 0.12 -0.04 1.79 1.52 1klsA8 LYS 25 HG2 -0.12 0.08 -0.18 -0.04 1.46 1.20 1klsA8 LYS 25 HG3 -0.18 -0.01 -0.06 -0.04 1.46 1.16 1klsA8 LYS 25 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1klsA8 LYS 25 HD3 0.09 -0.06 -0.02 -0.04 1.68 1.64 1klsA8 LYS 25 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1klsA8 LYS 25 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 1klsA8 HIS 26 H -0.23 0.33 0.02 -0.55 8.41 7.98 1klsA8 HIS 26 HA -0.11 0.18 0.88 -0.75 4.63 4.83 1klsA8 HIS 26 HB2 -0.26 0.03 0.13 -0.04 3.26 3.13 1klsA8 HIS 26 HB3 -0.33 -0.02 0.01 -0.04 3.20 2.81 1klsA8 HIS 26 HD2 -0.02 -0.07 -0.08 -0.04 6.97 6.76 1klsA8 HIS 26 HE1 0.10 -0.00 -0.14 -0.04 7.75 7.67 1klsA8 SER 27 H -0.06 0.28 0.10 -0.55 8.46 8.23 1klsA8 SER 27 HA -0.05 0.12 0.72 -0.75 4.49 4.53 1klsA8 SER 27 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 1klsA8 SER 27 HB3 -0.06 -0.05 0.03 -0.04 3.93 3.82 1klsA8 LYS 28 H -0.05 0.36 0.23 -0.55 8.42 8.40 1klsA8 LYS 28 HA -0.03 0.21 0.77 -0.75 4.32 4.52 1klsA8 LYS 28 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 1klsA8 LYS 28 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.73 1klsA8 LYS 28 HG2 -0.03 0.08 0.16 -0.04 1.46 1.63 1klsA8 LYS 28 HG3 -0.03 -0.23 -0.07 -0.04 1.46 1.09 1klsA8 LYS 28 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1klsA8 LYS 28 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.62 1klsA8 LYS 28 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1klsA8 LYS 28 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1klsA8 GLU 29 H -0.03 0.13 0.05 -0.55 8.60 8.21 1klsA8 GLU 29 HA -0.04 0.46 0.87 -0.75 4.29 4.82 1klsA8 GLU 29 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 1klsA8 GLU 29 HB3 -0.02 -0.01 0.20 -0.04 1.99 2.12 1klsA8 GLU 29 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1klsA8 GLU 29 HG3 -0.03 0.10 -0.07 -0.04 2.34 2.30 1klsA8 LYS 30 H -0.04 0.22 -0.54 -0.55 8.42 7.51 1klsA8 LYS 30 HA -0.02 0.02 0.09 -0.75 4.32 3.65 1klsA8 LYS 30 HB2 -0.03 0.10 -0.13 -0.04 1.87 1.76 1klsA8 LYS 30 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 1klsA8 LYS 30 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1klsA8 LYS 30 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 1klsA8 LYS 30 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 1klsA8 LYS 30 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1klsA8 LYS 30 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1klsA8 LYS 30 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92