============================================================================= 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 -5.515 7.477 -3.850 -99.200 -91.000 TYR 7 0.840 0.518 -4.793 -4.120 -99.200 -91.000 HIS 21 0.900 0.245 -0.588 2.863 -99.200 -91.000 HIS 26 0.900 1.819 -5.272 0.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA4 LYS 1 HA -0.02 -0.04 0.22 -0.75 4.32 3.72 1klsA4 LYS 1 HB2 -0.04 -0.09 0.04 -0.04 1.87 1.74 1klsA4 LYS 1 HB3 -0.04 -0.02 -0.06 -0.04 1.79 1.63 1klsA4 LYS 1 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 1klsA4 LYS 1 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1klsA4 LYS 1 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1klsA4 LYS 1 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1klsA4 LYS 1 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1klsA4 LYS 1 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1klsA4 THR 2 H -0.06 0.14 0.04 -0.55 8.28 7.86 1klsA4 THR 2 HA -0.33 0.10 0.74 -0.75 4.39 4.15 1klsA4 THR 2 HB -0.11 0.04 0.03 -0.04 4.32 4.24 1klsA4 THR 2 HG23 -0.26 -0.04 0.16 -0.04 1.22 1.04 1klsA4 TYR 3 H -0.33 0.26 0.26 -0.55 8.29 7.93 1klsA4 TYR 3 HA -0.01 0.18 0.80 -0.75 4.56 4.78 1klsA4 TYR 3 HB2 0.00 -0.06 0.01 -0.04 3.06 2.97 1klsA4 TYR 3 HB3 -0.00 0.07 0.04 -0.04 2.98 3.04 1klsA4 TYR 3 HD2 0.00 0.08 -0.23 -0.04 7.15 6.96 1klsA4 TYR 3 HE2 0.00 -0.07 -0.11 -0.04 6.85 6.64 1klsA4 GLN 4 H 0.11 0.21 0.21 -0.55 8.47 8.45 1klsA4 GLN 4 HA 0.02 0.18 0.98 -0.75 4.36 4.78 1klsA4 GLN 4 HB2 0.01 -0.00 -0.05 -0.04 2.15 2.07 1klsA4 GLN 4 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1klsA4 GLN 4 HG2 -0.00 0.17 0.00 -0.04 2.40 2.53 1klsA4 GLN 4 HG3 -0.00 -0.02 -0.11 -0.04 2.39 2.22 1klsA4 GLN 4 HE21 -0.02 0.24 0.01 -0.04 6.97 7.16 1klsA4 GLN 4 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1klsA4 CYS 5 H -0.00 0.55 0.26 -0.55 8.50 8.76 1klsA4 CYS 5 HA 0.05 0.09 0.47 -0.75 4.58 4.43 1klsA4 CYS 5 HB2 0.05 0.09 0.07 -0.04 2.97 3.13 1klsA4 CYS 5 HB3 0.09 -0.14 0.04 -0.04 2.97 2.91 1klsA4 GLN 6 H -0.24 0.12 0.06 -0.55 8.47 7.87 1klsA4 GLN 6 HA -0.19 0.27 0.74 -0.75 4.36 4.42 1klsA4 GLN 6 HB2 -0.22 0.05 -0.05 -0.04 2.15 1.89 1klsA4 GLN 6 HB3 -0.58 -0.03 0.10 -0.04 2.02 1.48 1klsA4 GLN 6 HG2 -0.18 -0.01 0.05 -0.04 2.40 2.21 1klsA4 GLN 6 HG3 -0.30 0.00 0.16 -0.04 2.39 2.21 1klsA4 GLN 6 HE21 -0.12 -0.01 0.01 -0.04 6.97 6.81 1klsA4 GLN 6 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.58 1klsA4 TYR 7 H -0.08 -0.08 -0.33 -0.55 8.29 7.25 1klsA4 TYR 7 HA -0.12 0.22 0.75 -0.75 4.56 4.65 1klsA4 TYR 7 HB2 -0.63 -0.14 0.02 -0.04 3.06 2.26 1klsA4 TYR 7 HB3 -0.75 0.08 -0.01 -0.04 2.98 2.26 1klsA4 TYR 7 HD2 -0.11 -0.02 0.01 -0.04 7.15 6.99 1klsA4 TYR 7 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1klsA4 CYS 8 H 0.17 -0.14 -0.05 -0.55 8.50 7.93 1klsA4 CYS 8 HA 0.11 0.29 0.77 -0.75 4.58 4.99 1klsA4 CYS 8 HB2 0.17 0.08 0.13 -0.04 2.97 3.30 1klsA4 CYS 8 HB3 0.36 0.11 -0.04 -0.04 2.97 3.35 1klsA4 GLU 9 H 0.10 0.11 0.06 -0.55 8.60 8.32 1klsA4 GLU 9 HA 0.02 0.19 0.53 -0.75 4.29 4.28 1klsA4 GLU 9 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 1klsA4 GLU 9 HB3 0.02 0.15 -0.12 -0.04 1.99 2.00 1klsA4 GLU 9 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.31 1klsA4 GLU 9 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1klsA4 LEU 10 H 0.02 -0.00 0.14 -0.55 8.37 7.98 1klsA4 LEU 10 HA -0.03 0.24 0.86 -0.75 4.35 4.67 1klsA4 LEU 10 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 1klsA4 LEU 10 HB3 -0.27 -0.08 0.07 -0.04 1.64 1.31 1klsA4 LEU 10 HG -0.08 -0.04 0.17 -0.04 1.64 1.65 1klsA4 LEU 10 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1klsA4 LEU 10 HD23 -0.42 -0.01 -0.27 -0.04 0.89 0.14 1klsA4 ARG 11 H -0.06 0.19 0.21 -0.55 8.46 8.24 1klsA4 ARG 11 HA -0.03 0.24 1.04 -0.75 4.34 4.84 1klsA4 ARG 11 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 1klsA4 ARG 11 HB3 -0.03 0.03 -0.05 -0.04 1.80 1.71 1klsA4 ARG 11 HG2 -0.01 0.08 -0.16 -0.04 1.67 1.54 1klsA4 ARG 11 HG3 -0.02 -0.04 -0.24 -0.04 1.67 1.33 1klsA4 ARG 11 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 1klsA4 ARG 11 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1klsA4 SER 12 H 0.00 0.74 0.30 -0.55 8.46 8.96 1klsA4 SER 12 HA -0.01 0.13 0.82 -0.75 4.49 4.67 1klsA4 SER 12 HB2 0.10 0.00 -0.08 -0.04 3.95 3.93 1klsA4 SER 12 HB3 0.07 -0.18 -0.45 -0.04 3.93 3.33 1klsA4 ALA 13 H -0.01 0.18 0.05 -0.55 8.40 8.08 1klsA4 ALA 13 HA -0.12 0.13 0.85 -0.75 4.34 4.45 1klsA4 ALA 13 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1klsA4 ASP 14 H 0.03 -0.04 0.02 -0.55 8.40 7.86 1klsA4 ASP 14 HA -0.08 0.27 0.24 -0.75 4.63 4.30 1klsA4 ASP 14 HB2 0.07 -0.06 0.16 -0.04 2.71 2.84 1klsA4 ASP 14 HB3 0.08 0.13 0.08 -0.04 2.70 2.95 1klsA4 SER 15 H 0.18 0.23 0.01 -0.55 8.46 8.34 1klsA4 SER 15 HA 0.13 -0.12 0.52 -0.75 4.49 4.27 1klsA4 SER 15 HB2 0.03 0.05 0.17 -0.04 3.95 4.15 1klsA4 SER 15 HB3 0.14 0.09 -0.15 -0.04 3.93 3.97 1klsA4 SER 16 H 0.05 0.18 0.11 -0.55 8.46 8.25 1klsA4 SER 16 HA 0.05 0.22 0.22 -0.75 4.49 4.22 1klsA4 SER 16 HB2 0.05 0.20 0.06 -0.04 3.95 4.22 1klsA4 SER 16 HB3 0.07 -0.25 -0.05 -0.04 3.93 3.67 1klsA4 ASN 17 H 0.05 0.17 -0.11 -0.55 8.53 8.09 1klsA4 ASN 17 HA 0.06 0.09 0.25 -0.75 4.76 4.40 1klsA4 ASN 17 HB2 0.05 -0.05 -0.39 -0.04 2.88 2.44 1klsA4 ASN 17 HB3 0.04 0.06 -0.01 -0.04 2.79 2.83 1klsA4 ASN 17 HD21 0.01 0.04 0.08 -0.04 7.03 7.13 1klsA4 ASN 17 HD22 0.01 -0.18 0.07 -0.04 7.74 7.59 1klsA4 LEU 18 H 0.13 0.22 -0.48 -0.55 8.37 7.68 1klsA4 LEU 18 HA 0.16 0.09 0.59 -0.75 4.35 4.43 1klsA4 LEU 18 HB2 0.23 0.16 0.03 -0.04 1.64 2.01 1klsA4 LEU 18 HB3 0.14 -0.13 0.15 -0.04 1.64 1.76 1klsA4 LEU 18 HG 0.10 0.05 -0.14 -0.04 1.64 1.62 1klsA4 LEU 18 HD13 0.08 -0.01 -0.30 -0.04 0.93 0.66 1klsA4 LEU 18 HD23 0.14 -0.02 -0.18 -0.04 0.89 0.79 1klsA4 LYS 19 H 0.09 0.09 0.12 -0.55 8.42 8.17 1klsA4 LYS 19 HA 0.07 0.06 0.34 -0.75 4.32 4.04 1klsA4 LYS 19 HB2 0.04 0.05 0.05 -0.04 1.87 1.97 1klsA4 LYS 19 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 1klsA4 LYS 19 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 1klsA4 LYS 19 HG3 0.02 0.04 -0.03 -0.04 1.46 1.46 1klsA4 LYS 19 HD2 0.03 -0.02 -0.15 -0.04 1.69 1.50 1klsA4 LYS 19 HD3 0.03 0.00 -0.61 -0.04 1.68 1.06 1klsA4 LYS 19 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1klsA4 LYS 19 HE3 0.01 0.04 -0.08 -0.04 2.99 2.92 1klsA4 THR 20 H 0.07 0.35 -0.40 -0.55 8.28 7.76 1klsA4 THR 20 HA 0.03 0.07 0.28 -0.75 4.39 4.02 1klsA4 THR 20 HB 0.04 0.05 -0.15 -0.04 4.32 4.22 1klsA4 THR 20 HG23 0.04 0.02 -0.18 -0.04 1.22 1.05 1klsA4 HIS 21 H 0.15 0.30 -0.39 -0.55 8.41 7.92 1klsA4 HIS 21 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 1klsA4 HIS 21 HB2 0.05 0.11 0.19 -0.04 3.26 3.57 1klsA4 HIS 21 HB3 0.09 0.09 0.26 -0.04 3.20 3.59 1klsA4 HIS 21 HD2 0.23 -0.02 -0.10 -0.04 6.97 7.04 1klsA4 HIS 21 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 1klsA4 ILE 22 H 0.16 0.56 -0.22 -0.55 8.25 8.19 1klsA4 ILE 22 HA 0.03 -0.06 0.35 -0.75 4.18 3.74 1klsA4 ILE 22 HB 0.08 0.17 0.14 -0.04 1.89 2.24 1klsA4 ILE 22 HG12 0.46 -0.10 -0.01 -0.04 1.49 1.80 1klsA4 ILE 22 HG13 0.30 0.14 0.02 -0.04 1.21 1.62 1klsA4 ILE 22 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1klsA4 ILE 22 HD13 0.22 -0.01 -0.06 -0.04 0.88 1.00 1klsA4 LYS 23 H 0.01 0.50 -0.03 -0.55 8.42 8.34 1klsA4 LYS 23 HA -0.03 0.00 0.34 -0.75 4.32 3.88 1klsA4 LYS 23 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 1klsA4 LYS 23 HB3 -0.01 0.10 0.09 -0.04 1.79 1.92 1klsA4 LYS 23 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.29 1klsA4 LYS 23 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1klsA4 LYS 23 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.52 1klsA4 LYS 23 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.52 1klsA4 LYS 23 HE2 0.00 -0.07 -0.06 -0.04 2.99 2.82 1klsA4 LYS 23 HE3 -0.01 0.05 -0.11 -0.04 2.99 2.89 1klsA4 THR 24 H -0.09 0.45 -0.51 -0.55 8.28 7.59 1klsA4 THR 24 HA -0.07 -0.12 0.81 -0.75 4.39 4.25 1klsA4 THR 24 HB -0.06 -0.02 -0.02 -0.04 4.32 4.18 1klsA4 THR 24 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1klsA4 LYS 25 H -0.30 0.68 0.24 -0.55 8.42 8.49 1klsA4 LYS 25 HA -0.23 0.08 0.55 -0.75 4.32 3.96 1klsA4 LYS 25 HB2 -0.95 0.07 0.06 -0.04 1.87 1.02 1klsA4 LYS 25 HB3 -0.61 -0.05 0.03 -0.04 1.79 1.12 1klsA4 LYS 25 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1klsA4 LYS 25 HG3 -0.12 0.01 0.04 -0.04 1.46 1.35 1klsA4 LYS 25 HD2 -0.13 -0.08 -0.13 -0.04 1.69 1.31 1klsA4 LYS 25 HD3 -0.19 0.16 0.14 -0.04 1.68 1.76 1klsA4 LYS 25 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 1klsA4 LYS 25 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1klsA4 HIS 26 H -0.26 0.45 -0.02 -0.55 8.41 8.04 1klsA4 HIS 26 HA -0.12 0.19 0.86 -0.75 4.63 4.80 1klsA4 HIS 26 HB2 -0.30 0.01 0.05 -0.04 3.26 2.98 1klsA4 HIS 26 HB3 -0.37 0.01 -0.01 -0.04 3.20 2.79 1klsA4 HIS 26 HD2 -0.07 -0.04 -0.09 -0.04 6.97 6.72 1klsA4 HIS 26 HE1 0.10 0.02 -0.14 -0.04 7.75 7.68 1klsA4 SER 27 H -0.08 0.40 -0.14 -0.55 8.46 8.09 1klsA4 SER 27 HA -0.05 0.16 0.72 -0.75 4.49 4.57 1klsA4 SER 27 HB2 -0.07 -0.06 -0.10 -0.04 3.95 3.68 1klsA4 SER 27 HB3 -0.05 0.05 0.08 -0.04 3.93 3.98 1klsA4 LYS 28 H -0.05 0.19 -0.53 -0.55 8.42 7.47 1klsA4 LYS 28 HA -0.05 0.12 0.28 -0.75 4.32 3.92 1klsA4 LYS 28 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1klsA4 LYS 28 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1klsA4 LYS 28 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1klsA4 LYS 28 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 1klsA4 LYS 28 HD2 -0.03 0.06 -0.06 -0.04 1.69 1.61 1klsA4 LYS 28 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1klsA4 LYS 28 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.87 1klsA4 LYS 28 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1klsA4 GLU 29 H -0.05 0.08 0.11 -0.55 8.60 8.19 1klsA4 GLU 29 HA -0.03 0.09 0.23 -0.75 4.29 3.82 1klsA4 GLU 29 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.09 1klsA4 GLU 29 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.94 1klsA4 GLU 29 HG2 -0.01 0.01 0.08 -0.04 2.34 2.37 1klsA4 GLU 29 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.24 1klsA4 LYS 30 H -0.02 0.39 -0.11 -0.55 8.42 8.12 1klsA4 LYS 30 HA -0.01 0.15 0.74 -0.75 4.32 4.44 1klsA4 LYS 30 HB2 -0.02 0.20 0.00 -0.04 1.87 2.02 1klsA4 LYS 30 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1klsA4 LYS 30 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 1klsA4 LYS 30 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.47 1klsA4 LYS 30 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1klsA4 LYS 30 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1klsA4 LYS 30 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1klsA4 LYS 30 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95