============================================================================= 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 -5.479 6.870 -4.185 -99.200 -91.000 TYR 7 0.840 1.332 -5.198 -3.623 -99.200 -91.000 HIS 21 0.900 0.414 -0.832 3.127 -99.200 -91.000 HIS 26 0.900 1.830 -5.512 0.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA14 LYS 1 HA 0.00 -0.04 0.22 -0.75 4.32 3.74 1klsA14 LYS 1 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1klsA14 LYS 1 HB3 0.02 -0.12 0.11 -0.04 1.79 1.75 1klsA14 LYS 1 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.30 1klsA14 LYS 1 HG3 -0.04 0.31 -0.21 -0.04 1.46 1.48 1klsA14 LYS 1 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 1klsA14 LYS 1 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 1klsA14 LYS 1 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 1klsA14 LYS 1 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1klsA14 THR 2 H 0.06 0.07 0.07 -0.55 8.28 7.93 1klsA14 THR 2 HA 0.12 0.03 0.33 -0.75 4.39 4.11 1klsA14 THR 2 HB 0.03 0.14 0.27 -0.04 4.32 4.73 1klsA14 THR 2 HG23 0.05 -0.05 0.15 -0.04 1.22 1.33 1klsA14 TYR 3 H 0.20 0.13 -0.03 -0.55 8.29 8.05 1klsA14 TYR 3 HA 0.00 0.20 0.75 -0.75 4.56 4.76 1klsA14 TYR 3 HB2 0.00 -0.18 -0.23 -0.04 3.06 2.61 1klsA14 TYR 3 HB3 0.01 0.03 -0.15 -0.04 2.98 2.83 1klsA14 TYR 3 HD2 0.01 -0.05 -0.19 -0.04 7.15 6.89 1klsA14 TYR 3 HE2 0.01 -0.02 0.01 -0.04 6.85 6.80 1klsA14 GLN 4 H -0.06 0.17 0.14 -0.55 8.47 8.17 1klsA14 GLN 4 HA 0.01 0.23 0.86 -0.75 4.36 4.71 1klsA14 GLN 4 HB2 -0.02 0.04 -0.14 -0.04 2.15 1.99 1klsA14 GLN 4 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.92 1klsA14 GLN 4 HG2 -0.00 0.02 0.12 -0.04 2.40 2.50 1klsA14 GLN 4 HG3 -0.01 0.00 -0.11 -0.04 2.39 2.24 1klsA14 GLN 4 HE21 -0.02 0.28 0.05 -0.04 6.97 7.25 1klsA14 GLN 4 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.58 1klsA14 CYS 5 H 0.02 0.25 0.19 -0.55 8.50 8.41 1klsA14 CYS 5 HA 0.13 0.15 0.72 -0.75 4.58 4.82 1klsA14 CYS 5 HB2 0.06 0.11 0.00 -0.04 2.97 3.11 1klsA14 CYS 5 HB3 0.11 -0.19 0.02 -0.04 2.97 2.87 1klsA14 GLN 6 H 0.09 0.13 0.07 -0.55 8.47 8.22 1klsA14 GLN 6 HA -0.09 0.28 0.72 -0.75 4.36 4.52 1klsA14 GLN 6 HB2 -0.09 -0.04 -0.01 -0.04 2.15 1.96 1klsA14 GLN 6 HB3 -0.32 0.02 0.11 -0.04 2.02 1.79 1klsA14 GLN 6 HG2 -0.08 0.06 -0.04 -0.04 2.40 2.29 1klsA14 GLN 6 HG3 -0.10 -0.02 -0.00 -0.04 2.39 2.23 1klsA14 GLN 6 HE21 -0.10 -0.02 0.02 -0.04 6.97 6.82 1klsA14 GLN 6 HE22 -0.10 0.01 0.03 -0.04 7.69 7.58 1klsA14 TYR 7 H 0.05 -0.13 -0.22 -0.55 8.29 7.44 1klsA14 TYR 7 HA -0.17 0.23 0.82 -0.75 4.56 4.69 1klsA14 TYR 7 HB2 -0.64 -0.16 0.07 -0.04 3.06 2.29 1klsA14 TYR 7 HB3 -1.14 0.08 -0.04 -0.04 2.98 1.85 1klsA14 TYR 7 HD2 -0.11 -0.05 -0.02 -0.04 7.15 6.93 1klsA14 TYR 7 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1klsA14 CYS 8 H 0.15 -0.15 -0.05 -0.55 8.50 7.90 1klsA14 CYS 8 HA 0.07 0.29 0.76 -0.75 4.58 4.95 1klsA14 CYS 8 HB2 0.14 0.08 0.11 -0.04 2.97 3.26 1klsA14 CYS 8 HB3 0.26 0.11 -0.05 -0.04 2.97 3.24 1klsA14 GLU 9 H 0.09 0.12 0.04 -0.55 8.60 8.30 1klsA14 GLU 9 HA 0.02 0.16 0.51 -0.75 4.29 4.23 1klsA14 GLU 9 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1klsA14 GLU 9 HB3 0.02 0.16 -0.11 -0.04 1.99 2.01 1klsA14 GLU 9 HG2 0.04 -0.08 -0.14 -0.04 2.34 2.11 1klsA14 GLU 9 HG3 0.02 0.00 0.01 -0.04 2.34 2.34 1klsA14 LEU 10 H 0.02 -0.01 0.12 -0.55 8.37 7.95 1klsA14 LEU 10 HA -0.03 0.24 0.85 -0.75 4.35 4.65 1klsA14 LEU 10 HB2 -0.04 0.01 0.02 -0.04 1.64 1.60 1klsA14 LEU 10 HB3 -0.34 -0.08 0.04 -0.04 1.64 1.22 1klsA14 LEU 10 HG -0.10 -0.05 0.16 -0.04 1.64 1.61 1klsA14 LEU 10 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 1klsA14 LEU 10 HD23 -0.53 -0.01 -0.26 -0.04 0.89 0.05 1klsA14 ARG 11 H -0.05 0.17 0.19 -0.55 8.46 8.21 1klsA14 ARG 11 HA -0.00 0.21 1.02 -0.75 4.34 4.81 1klsA14 ARG 11 HB2 0.02 0.14 0.16 -0.04 1.90 2.17 1klsA14 ARG 11 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.71 1klsA14 ARG 11 HG2 -0.01 -0.09 0.11 -0.04 1.67 1.63 1klsA14 ARG 11 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1klsA14 ARG 11 HD2 0.01 0.06 -0.00 -0.04 3.22 3.25 1klsA14 ARG 11 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1klsA14 SER 12 H 0.06 0.62 0.17 -0.55 8.46 8.76 1klsA14 SER 12 HA 0.01 0.21 0.70 -0.75 4.49 4.65 1klsA14 SER 12 HB2 0.08 0.08 -0.08 -0.04 3.95 3.99 1klsA14 SER 12 HB3 0.01 -0.40 0.09 -0.04 3.93 3.59 1klsA14 ALA 13 H -0.01 -0.13 0.13 -0.55 8.40 7.85 1klsA14 ALA 13 HA 0.01 0.32 0.90 -0.75 4.34 4.82 1klsA14 ALA 13 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1klsA14 ASP 14 H -0.08 -0.21 0.20 -0.55 8.40 7.76 1klsA14 ASP 14 HA -0.14 0.35 0.94 -0.75 4.63 5.03 1klsA14 ASP 14 HB2 -0.12 0.11 0.05 -0.04 2.71 2.71 1klsA14 ASP 14 HB3 -0.07 0.12 -0.01 -0.04 2.70 2.70 1klsA14 SER 15 H -0.20 -0.21 0.15 -0.55 8.46 7.66 1klsA14 SER 15 HA -0.37 0.08 0.34 -0.75 4.49 3.79 1klsA14 SER 15 HB2 -0.19 0.04 0.02 -0.04 3.95 3.77 1klsA14 SER 15 HB3 -0.79 0.30 0.36 -0.04 3.93 3.76 1klsA14 SER 16 H -0.12 0.23 0.09 -0.55 8.46 8.11 1klsA14 SER 16 HA -0.03 0.15 0.39 -0.75 4.49 4.25 1klsA14 SER 16 HB2 -0.02 0.11 0.06 -0.04 3.95 4.06 1klsA14 SER 16 HB3 -0.04 0.09 0.14 -0.04 3.93 4.08 1klsA14 ASN 17 H -0.05 -0.14 -0.20 -0.55 8.53 7.59 1klsA14 ASN 17 HA 0.01 0.18 0.45 -0.75 4.76 4.65 1klsA14 ASN 17 HB2 -0.01 0.10 0.11 -0.04 2.88 3.04 1klsA14 ASN 17 HB3 -0.01 -0.34 0.16 -0.04 2.79 2.55 1klsA14 ASN 17 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1klsA14 ASN 17 HD22 0.02 0.11 -0.02 -0.04 7.74 7.81 1klsA14 LEU 18 H -0.01 -0.15 -0.19 -0.55 8.37 7.47 1klsA14 LEU 18 HA 0.11 0.04 0.25 -0.75 4.35 4.00 1klsA14 LEU 18 HB2 0.09 -0.13 0.02 -0.04 1.64 1.59 1klsA14 LEU 18 HB3 0.06 0.17 0.12 -0.04 1.64 1.96 1klsA14 LEU 18 HG 0.27 0.09 -0.05 -0.04 1.64 1.90 1klsA14 LEU 18 HD13 0.17 -0.00 -0.25 -0.04 0.93 0.80 1klsA14 LEU 18 HD23 0.16 -0.03 -0.17 -0.04 0.89 0.81 1klsA14 LYS 19 H 0.04 0.46 -0.38 -0.55 8.42 7.99 1klsA14 LYS 19 HA 0.07 -0.00 0.35 -0.75 4.32 3.98 1klsA14 LYS 19 HB2 0.02 0.16 0.17 -0.04 1.87 2.18 1klsA14 LYS 19 HB3 0.03 -0.00 0.02 -0.04 1.79 1.79 1klsA14 LYS 19 HG2 0.01 0.12 -0.01 -0.04 1.46 1.54 1klsA14 LYS 19 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1klsA14 LYS 19 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1klsA14 LYS 19 HD3 0.07 -0.05 -0.04 -0.04 1.68 1.61 1klsA14 LYS 19 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1klsA14 LYS 19 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.83 1klsA14 THR 20 H 0.03 0.31 -0.06 -0.55 8.28 8.01 1klsA14 THR 20 HA 0.00 0.00 0.35 -0.75 4.39 3.99 1klsA14 THR 20 HB 0.01 0.00 0.02 -0.04 4.32 4.31 1klsA14 THR 20 HG23 0.01 0.04 0.10 -0.04 1.22 1.32 1klsA14 HIS 21 H 0.12 0.47 -0.26 -0.55 8.41 8.19 1klsA14 HIS 21 HA -0.02 0.03 0.26 -0.75 4.63 4.14 1klsA14 HIS 21 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 1klsA14 HIS 21 HB3 0.05 0.15 0.12 -0.04 3.20 3.48 1klsA14 HIS 21 HD2 0.18 -0.04 -0.09 -0.04 6.97 6.97 1klsA14 HIS 21 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1klsA14 ILE 22 H 0.13 0.46 -0.04 -0.55 8.25 8.25 1klsA14 ILE 22 HA -0.19 -0.10 0.33 -0.75 4.18 3.47 1klsA14 ILE 22 HB 0.07 0.15 0.16 -0.04 1.89 2.22 1klsA14 ILE 22 HG12 0.43 -0.13 0.02 -0.04 1.49 1.77 1klsA14 ILE 22 HG13 0.31 0.14 0.08 -0.04 1.21 1.71 1klsA14 ILE 22 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1klsA14 ILE 22 HD13 0.29 -0.01 -0.04 -0.04 0.88 1.08 1klsA14 LYS 23 H -0.03 0.61 -0.10 -0.55 8.42 8.34 1klsA14 LYS 23 HA -0.05 -0.02 0.38 -0.75 4.32 3.88 1klsA14 LYS 23 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 1klsA14 LYS 23 HB3 -0.04 0.20 0.16 -0.04 1.79 2.07 1klsA14 LYS 23 HG2 -0.04 0.07 -0.25 -0.04 1.46 1.20 1klsA14 LYS 23 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 1klsA14 LYS 23 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 1klsA14 LYS 23 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 1klsA14 LYS 23 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1klsA14 LYS 23 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1klsA14 THR 24 H -0.12 0.48 -0.23 -0.55 8.28 7.87 1klsA14 THR 24 HA -0.10 0.32 0.76 -0.75 4.39 4.61 1klsA14 THR 24 HB -0.07 -0.02 0.13 -0.04 4.32 4.31 1klsA14 THR 24 HG23 -0.06 0.00 0.12 -0.04 1.22 1.25 1klsA14 LYS 25 H -0.27 0.17 -0.28 -0.55 8.42 7.49 1klsA14 LYS 25 HA -0.29 0.12 0.64 -0.75 4.32 4.03 1klsA14 LYS 25 HB2 -0.93 0.06 -0.08 -0.04 1.87 0.88 1klsA14 LYS 25 HB3 -0.94 -0.14 -0.08 -0.04 1.79 0.59 1klsA14 LYS 25 HG2 -0.28 0.16 -0.36 -0.04 1.46 0.93 1klsA14 LYS 25 HG3 -0.53 -0.17 -0.10 -0.04 1.46 0.61 1klsA14 LYS 25 HD2 -0.13 -0.12 0.02 -0.04 1.69 1.42 1klsA14 LYS 25 HD3 -0.18 0.05 0.17 -0.04 1.68 1.67 1klsA14 LYS 25 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1klsA14 LYS 25 HE3 -0.03 -0.06 0.03 -0.04 2.99 2.90 1klsA14 HIS 26 H -0.37 0.44 0.20 -0.55 8.41 8.14 1klsA14 HIS 26 HA -0.19 0.18 0.85 -0.75 4.63 4.71 1klsA14 HIS 26 HB2 -0.75 0.01 0.08 -0.04 3.26 2.57 1klsA14 HIS 26 HB3 -0.74 0.01 0.03 -0.04 3.20 2.46 1klsA14 HIS 26 HD2 -0.28 -0.03 -0.04 -0.04 6.97 6.56 1klsA14 HIS 26 HE1 0.07 0.02 -0.14 -0.04 7.75 7.66 1klsA14 SER 27 H -0.16 0.37 0.06 -0.55 8.46 8.18 1klsA14 SER 27 HA -0.06 0.12 0.80 -0.75 4.49 4.60 1klsA14 SER 27 HB2 -0.03 0.00 0.16 -0.04 3.95 4.04 1klsA14 SER 27 HB3 -0.07 -0.05 -0.02 -0.04 3.93 3.75 1klsA14 LYS 28 H -0.06 0.08 -0.28 -0.55 8.42 7.60 1klsA14 LYS 28 HA -0.04 -0.07 0.27 -0.75 4.32 3.73 1klsA14 LYS 28 HB2 -0.05 0.36 0.37 -0.04 1.87 2.50 1klsA14 LYS 28 HB3 -0.04 -0.06 0.19 -0.04 1.79 1.84 1klsA14 LYS 28 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.35 1klsA14 LYS 28 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.38 1klsA14 LYS 28 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.63 1klsA14 LYS 28 HD3 -0.02 -0.08 0.05 -0.04 1.68 1.59 1klsA14 LYS 28 HE2 -0.02 -0.00 0.15 -0.04 2.99 3.07 1klsA14 LYS 28 HE3 -0.04 0.18 0.12 -0.04 2.99 3.20 1klsA14 GLU 29 H -0.05 -0.09 0.05 -0.55 8.60 7.97 1klsA14 GLU 29 HA -0.07 0.28 0.68 -0.75 4.29 4.42 1klsA14 GLU 29 HB2 -0.11 0.02 -0.48 -0.04 2.09 1.47 1klsA14 GLU 29 HB3 -0.05 -0.07 -0.05 -0.04 1.99 1.78 1klsA14 GLU 29 HG2 -0.04 -0.08 -0.21 -0.04 2.34 1.97 1klsA14 GLU 29 HG3 -0.07 0.05 -0.00 -0.04 2.34 2.27 1klsA14 LYS 30 H -0.03 -0.16 0.05 -0.55 8.42 7.72 1klsA14 LYS 30 HA -0.01 0.06 0.15 -0.75 4.32 3.76 1klsA14 LYS 30 HB2 -0.02 0.04 -0.13 -0.04 1.87 1.72 1klsA14 LYS 30 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1klsA14 LYS 30 HG2 -0.01 0.05 0.01 -0.04 1.46 1.46 1klsA14 LYS 30 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1klsA14 LYS 30 HD2 -0.03 -0.18 0.03 -0.04 1.69 1.47 1klsA14 LYS 30 HD3 -0.02 0.09 0.01 -0.04 1.68 1.73 1klsA14 LYS 30 HE2 -0.01 0.09 0.05 -0.04 2.99 3.08 1klsA14 LYS 30 HE3 -0.02 0.03 0.09 -0.04 2.99 3.06