============================================================================= 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 -5.214 8.618 -3.055 -99.200 -91.000 TYR 7 0.840 0.788 -5.305 -3.518 -99.200 -91.000 HIS 21 0.900 0.896 -0.887 3.377 -99.200 -91.000 HIS 26 0.900 1.911 -5.326 0.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA10 LYS 1 HA -0.09 -0.06 0.22 -0.75 4.32 3.64 1klsA10 LYS 1 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1klsA10 LYS 1 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1klsA10 LYS 1 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1klsA10 LYS 1 HG3 -0.11 -0.02 -0.21 -0.04 1.46 1.08 1klsA10 LYS 1 HD2 -0.20 0.05 -0.04 -0.04 1.69 1.46 1klsA10 LYS 1 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.52 1klsA10 LYS 1 HE2 -0.21 -0.01 -0.04 -0.04 2.99 2.69 1klsA10 LYS 1 HE3 -0.11 -0.02 -0.06 -0.04 2.99 2.76 1klsA10 THR 2 H -0.10 0.12 0.12 -0.55 8.28 7.86 1klsA10 THR 2 HA 0.07 0.15 0.90 -0.75 4.39 4.75 1klsA10 THR 2 HB -0.02 -0.03 -0.02 -0.04 4.32 4.21 1klsA10 THR 2 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 1klsA10 TYR 3 H 0.23 0.66 0.35 -0.55 8.29 8.98 1klsA10 TYR 3 HA 0.01 0.18 0.86 -0.75 4.56 4.85 1klsA10 TYR 3 HB2 0.01 -0.19 -0.01 -0.04 3.06 2.83 1klsA10 TYR 3 HB3 0.02 0.04 -0.00 -0.04 2.98 2.99 1klsA10 TYR 3 HD2 0.01 0.04 -0.13 -0.04 7.15 7.04 1klsA10 TYR 3 HE2 0.01 0.09 -0.22 -0.04 6.85 6.68 1klsA10 GLN 4 H 0.07 0.19 0.17 -0.55 8.47 8.35 1klsA10 GLN 4 HA 0.05 0.17 0.99 -0.75 4.36 4.83 1klsA10 GLN 4 HB2 0.01 0.01 -0.11 -0.04 2.15 2.01 1klsA10 GLN 4 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 1klsA10 GLN 4 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.30 1klsA10 GLN 4 HG3 0.00 0.15 -0.17 -0.04 2.39 2.34 1klsA10 GLN 4 HE21 0.02 0.38 0.16 -0.04 6.97 7.49 1klsA10 GLN 4 HE22 0.02 0.50 0.10 -0.04 7.69 8.27 1klsA10 CYS 5 H 0.05 0.39 0.21 -0.55 8.50 8.60 1klsA10 CYS 5 HA 0.12 0.10 0.76 -0.75 4.58 4.80 1klsA10 CYS 5 HB2 0.17 0.02 -0.03 -0.04 2.97 3.09 1klsA10 CYS 5 HB3 0.12 0.10 -0.07 -0.04 2.97 3.07 1klsA10 GLN 6 H -0.11 0.17 0.01 -0.55 8.47 7.99 1klsA10 GLN 6 HA -0.13 0.26 0.72 -0.75 4.36 4.45 1klsA10 GLN 6 HB2 -0.37 -0.01 0.11 -0.04 2.15 1.84 1klsA10 GLN 6 HB3 -0.24 0.04 0.15 -0.04 2.02 1.93 1klsA10 GLN 6 HG2 -0.08 0.08 -0.17 -0.04 2.40 2.18 1klsA10 GLN 6 HG3 -0.07 -0.05 -0.36 -0.04 2.39 1.87 1klsA10 GLN 6 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.85 1klsA10 GLN 6 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.58 1klsA10 TYR 7 H -0.03 0.03 -0.51 -0.55 8.29 7.23 1klsA10 TYR 7 HA -0.16 0.21 0.75 -0.75 4.56 4.61 1klsA10 TYR 7 HB2 -0.60 -0.16 0.00 -0.04 3.06 2.26 1klsA10 TYR 7 HB3 -1.05 0.07 -0.04 -0.04 2.98 1.93 1klsA10 TYR 7 HD2 -0.12 -0.04 -0.02 -0.04 7.15 6.93 1klsA10 TYR 7 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 1klsA10 CYS 8 H 0.17 -0.06 -0.10 -0.55 8.50 7.97 1klsA10 CYS 8 HA 0.09 0.28 0.83 -0.75 4.58 5.02 1klsA10 CYS 8 HB2 0.15 0.05 0.16 -0.04 2.97 3.28 1klsA10 CYS 8 HB3 0.29 0.12 -0.07 -0.04 2.97 3.27 1klsA10 GLU 9 H 0.10 -0.01 0.15 -0.55 8.60 8.30 1klsA10 GLU 9 HA 0.03 0.26 0.86 -0.75 4.29 4.69 1klsA10 GLU 9 HB2 0.03 -0.08 0.12 -0.04 2.09 2.12 1klsA10 GLU 9 HB3 0.02 0.03 -0.03 -0.04 1.99 1.96 1klsA10 GLU 9 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1klsA10 GLU 9 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37 1klsA10 LEU 10 H 0.01 -0.04 0.16 -0.55 8.37 7.95 1klsA10 LEU 10 HA -0.05 0.01 0.40 -0.75 4.35 3.95 1klsA10 LEU 10 HB2 -0.22 0.02 0.13 -0.04 1.64 1.54 1klsA10 LEU 10 HB3 -0.34 -0.06 0.04 -0.04 1.64 1.24 1klsA10 LEU 10 HG -0.14 0.07 -0.04 -0.04 1.64 1.49 1klsA10 LEU 10 HD13 -0.48 0.00 -0.04 -0.04 0.93 0.36 1klsA10 LEU 10 HD23 -0.22 -0.02 -0.41 -0.04 0.89 0.20 1klsA10 ARG 11 H -0.03 0.17 0.24 -0.55 8.46 8.29 1klsA10 ARG 11 HA 0.03 0.12 0.95 -0.75 4.34 4.69 1klsA10 ARG 11 HB2 0.03 0.11 0.15 -0.04 1.90 2.15 1klsA10 ARG 11 HB3 0.02 0.10 0.04 -0.04 1.80 1.92 1klsA10 ARG 11 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1klsA10 ARG 11 HG3 0.00 -0.12 0.13 -0.04 1.67 1.65 1klsA10 ARG 11 HD2 0.02 -0.04 -0.38 -0.04 3.22 2.78 1klsA10 ARG 11 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 1klsA10 SER 12 H 0.09 0.60 0.30 -0.55 8.46 8.90 1klsA10 SER 12 HA 0.02 0.23 0.83 -0.75 4.49 4.81 1klsA10 SER 12 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.89 1klsA10 SER 12 HB3 -0.04 -0.15 0.14 -0.04 3.93 3.83 1klsA10 ALA 13 H 0.00 0.12 0.12 -0.55 8.40 8.10 1klsA10 ALA 13 HA 0.30 0.22 0.81 -0.75 4.34 4.91 1klsA10 ALA 13 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 1klsA10 ASP 14 H -0.28 -0.08 -0.10 -0.55 8.40 7.40 1klsA10 ASP 14 HA -0.16 0.35 0.88 -0.75 4.63 4.95 1klsA10 ASP 14 HB2 -0.17 -0.32 0.12 -0.04 2.71 2.30 1klsA10 ASP 14 HB3 -0.13 0.07 0.05 -0.04 2.70 2.65 1klsA10 SER 15 H -0.45 -0.06 0.01 -0.55 8.46 7.42 1klsA10 SER 15 HA -0.51 0.06 0.30 -0.75 4.49 3.59 1klsA10 SER 15 HB2 -0.37 0.22 0.33 -0.04 3.95 4.08 1klsA10 SER 15 HB3 -0.18 -0.05 0.13 -0.04 3.93 3.79 1klsA10 SER 16 H -0.16 0.28 -0.21 -0.55 8.46 7.83 1klsA10 SER 16 HA -0.04 0.13 0.34 -0.75 4.49 4.16 1klsA10 SER 16 HB2 -0.06 -0.09 0.08 -0.04 3.95 3.83 1klsA10 SER 16 HB3 -0.03 0.10 0.00 -0.04 3.93 3.95 1klsA10 ASN 17 H -0.08 0.04 -0.14 -0.55 8.53 7.80 1klsA10 ASN 17 HA -0.01 0.13 0.32 -0.75 4.76 4.44 1klsA10 ASN 17 HB2 -0.04 0.05 0.09 -0.04 2.88 2.93 1klsA10 ASN 17 HB3 -0.05 -0.19 0.06 -0.04 2.79 2.57 1klsA10 ASN 17 HD21 -0.02 -0.07 -0.16 -0.04 7.03 6.74 1klsA10 ASN 17 HD22 -0.02 0.08 -0.09 -0.04 7.74 7.66 1klsA10 LEU 18 H -0.04 -0.09 -0.25 -0.55 8.37 7.44 1klsA10 LEU 18 HA 0.10 0.03 0.27 -0.75 4.35 3.99 1klsA10 LEU 18 HB2 0.04 -0.10 -0.02 -0.04 1.64 1.52 1klsA10 LEU 18 HB3 0.02 0.12 0.08 -0.04 1.64 1.82 1klsA10 LEU 18 HG 0.14 0.04 -0.21 -0.04 1.64 1.57 1klsA10 LEU 18 HD13 0.13 0.02 -0.29 -0.04 0.93 0.75 1klsA10 LEU 18 HD23 0.18 -0.02 -0.17 -0.04 0.89 0.84 1klsA10 LYS 19 H 0.02 0.57 -0.13 -0.55 8.42 8.32 1klsA10 LYS 19 HA 0.07 -0.00 0.36 -0.75 4.32 3.98 1klsA10 LYS 19 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1klsA10 LYS 19 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 1klsA10 LYS 19 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 1klsA10 LYS 19 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 1klsA10 LYS 19 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1klsA10 LYS 19 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1klsA10 LYS 19 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.90 1klsA10 LYS 19 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1klsA10 THR 20 H 0.02 0.54 -0.10 -0.55 8.28 8.19 1klsA10 THR 20 HA -0.00 0.01 0.35 -0.75 4.39 4.00 1klsA10 THR 20 HB 0.02 0.08 0.12 -0.04 4.32 4.50 1klsA10 THR 20 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 1klsA10 HIS 21 H 0.11 0.60 -0.11 -0.55 8.41 8.46 1klsA10 HIS 21 HA -0.04 -0.01 0.36 -0.75 4.63 4.20 1klsA10 HIS 21 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 1klsA10 HIS 21 HB3 0.03 0.15 0.19 -0.04 3.20 3.52 1klsA10 HIS 21 HD2 0.16 0.01 -0.09 -0.04 6.97 7.01 1klsA10 HIS 21 HE1 -0.05 0.02 -0.04 -0.04 7.75 7.63 1klsA10 ILE 22 H 0.08 0.62 -0.07 -0.55 8.25 8.34 1klsA10 ILE 22 HA -0.17 -0.05 0.37 -0.75 4.18 3.57 1klsA10 ILE 22 HB 0.08 0.16 0.18 -0.04 1.89 2.26 1klsA10 ILE 22 HG12 0.44 -0.10 0.00 -0.04 1.49 1.79 1klsA10 ILE 22 HG13 0.29 0.15 0.05 -0.04 1.21 1.66 1klsA10 ILE 22 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 1klsA10 ILE 22 HD13 0.27 -0.01 -0.04 -0.04 0.88 1.06 1klsA10 LYS 23 H -0.03 0.59 0.01 -0.55 8.42 8.43 1klsA10 LYS 23 HA -0.06 0.02 0.32 -0.75 4.32 3.85 1klsA10 LYS 23 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 1klsA10 LYS 23 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.80 1klsA10 LYS 23 HG2 -0.02 0.12 0.13 -0.04 1.46 1.64 1klsA10 LYS 23 HG3 -0.04 0.05 -0.22 -0.04 1.46 1.21 1klsA10 LYS 23 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1klsA10 LYS 23 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1klsA10 LYS 23 HE2 -0.00 -0.06 -0.27 -0.04 2.99 2.62 1klsA10 LYS 23 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1klsA10 THR 24 H -0.14 0.33 -0.71 -0.55 8.28 7.21 1klsA10 THR 24 HA -0.09 0.09 0.74 -0.75 4.39 4.38 1klsA10 THR 24 HB -0.11 0.05 0.11 -0.04 4.32 4.32 1klsA10 THR 24 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.05 1klsA10 LYS 25 H -0.37 0.65 0.21 -0.55 8.42 8.36 1klsA10 LYS 25 HA -0.21 0.14 0.72 -0.75 4.32 4.21 1klsA10 LYS 25 HB2 -0.81 -0.00 0.04 -0.04 1.87 1.05 1klsA10 LYS 25 HB3 -0.33 -0.03 0.12 -0.04 1.79 1.50 1klsA10 LYS 25 HG2 -0.13 0.03 -0.09 -0.04 1.46 1.23 1klsA10 LYS 25 HG3 -0.20 0.06 0.04 -0.04 1.46 1.32 1klsA10 LYS 25 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1klsA10 LYS 25 HD3 0.07 -0.06 0.00 -0.04 1.68 1.65 1klsA10 LYS 25 HE2 -0.06 0.02 0.03 -0.04 2.99 2.94 1klsA10 LYS 25 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1klsA10 HIS 26 H -0.32 0.39 -0.04 -0.55 8.41 7.90 1klsA10 HIS 26 HA -0.21 0.18 0.90 -0.75 4.63 4.74 1klsA10 HIS 26 HB2 -0.53 0.04 0.10 -0.04 3.26 2.83 1klsA10 HIS 26 HB3 -0.83 0.01 -0.01 -0.04 3.20 2.32 1klsA10 HIS 26 HD2 -0.18 -0.05 -0.06 -0.04 6.97 6.63 1klsA10 HIS 26 HE1 0.07 0.01 -0.12 -0.04 7.75 7.66 1klsA10 SER 27 H -0.14 0.46 0.01 -0.55 8.46 8.25 1klsA10 SER 27 HA -0.07 0.18 0.77 -0.75 4.49 4.62 1klsA10 SER 27 HB2 -0.08 -0.06 -0.05 -0.04 3.95 3.72 1klsA10 SER 27 HB3 -0.06 -0.06 0.08 -0.04 3.93 3.85 1klsA10 LYS 28 H -0.08 0.06 -0.65 -0.55 8.42 7.20 1klsA10 LYS 28 HA -0.06 0.18 0.43 -0.75 4.32 4.12 1klsA10 LYS 28 HB2 -0.05 -0.14 0.05 -0.04 1.87 1.69 1klsA10 LYS 28 HB3 -0.07 0.24 0.02 -0.04 1.79 1.93 1klsA10 LYS 28 HG2 -0.05 0.05 -0.14 -0.04 1.46 1.28 1klsA10 LYS 28 HG3 -0.04 -0.03 -0.18 -0.04 1.46 1.17 1klsA10 LYS 28 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.60 1klsA10 LYS 28 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 1klsA10 LYS 28 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1klsA10 LYS 28 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1klsA10 GLU 29 H -0.04 0.12 0.07 -0.55 8.60 8.21 1klsA10 GLU 29 HA -0.02 0.20 0.76 -0.75 4.29 4.47 1klsA10 GLU 29 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1klsA10 GLU 29 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.06 1klsA10 GLU 29 HG2 -0.03 0.13 -0.19 -0.04 2.34 2.21 1klsA10 GLU 29 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.20 1klsA10 LYS 30 H -0.02 0.23 -0.24 -0.55 8.42 7.84 1klsA10 LYS 30 HA -0.02 0.23 0.66 -0.75 4.32 4.44 1klsA10 LYS 30 HB2 -0.02 -0.01 -0.06 -0.04 1.87 1.74 1klsA10 LYS 30 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1klsA10 LYS 30 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1klsA10 LYS 30 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1klsA10 LYS 30 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 1klsA10 LYS 30 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1klsA10 LYS 30 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1klsA10 LYS 30 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92