============================================================================= 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 -5.261 8.009 -2.714 -99.200 -91.000 TYR 7 0.840 -0.038 -5.292 -4.441 -99.200 -91.000 HIS 21 0.900 0.875 -0.737 2.796 -99.200 -91.000 HIS 26 0.900 1.912 -5.327 0.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA16 LYS 1 HA -0.02 -0.09 0.22 -0.75 4.32 3.67 1klsA16 LYS 1 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1klsA16 LYS 1 HB3 -0.08 -0.00 -0.04 -0.04 1.79 1.62 1klsA16 LYS 1 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.40 1klsA16 LYS 1 HG3 -0.07 -0.01 0.01 -0.04 1.46 1.35 1klsA16 LYS 1 HD2 -0.18 0.04 -0.08 -0.04 1.69 1.43 1klsA16 LYS 1 HD3 -0.08 -0.24 0.12 -0.04 1.68 1.44 1klsA16 LYS 1 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1klsA16 LYS 1 HE3 -0.09 -0.03 -0.00 -0.04 2.99 2.83 1klsA16 THR 2 H -0.03 0.09 0.10 -0.55 8.28 7.89 1klsA16 THR 2 HA 0.15 0.09 0.86 -0.75 4.39 4.74 1klsA16 THR 2 HB 0.05 0.08 -0.03 -0.04 4.32 4.38 1klsA16 THR 2 HG23 0.01 0.04 -0.06 -0.04 1.22 1.16 1klsA16 TYR 3 H 0.31 -0.20 0.22 -0.55 8.29 8.07 1klsA16 TYR 3 HA -0.00 0.28 0.73 -0.75 4.56 4.81 1klsA16 TYR 3 HB2 0.01 -0.19 0.03 -0.04 3.06 2.86 1klsA16 TYR 3 HB3 0.01 0.13 0.15 -0.04 2.98 3.23 1klsA16 TYR 3 HD2 0.01 -0.13 -0.00 -0.04 7.15 6.98 1klsA16 TYR 3 HE2 0.01 0.18 -0.34 -0.04 6.85 6.66 1klsA16 GLN 4 H 0.13 0.25 0.21 -0.55 8.47 8.52 1klsA16 GLN 4 HA 0.04 0.24 0.70 -0.75 4.36 4.59 1klsA16 GLN 4 HB2 0.01 0.06 -0.26 -0.04 2.15 1.91 1klsA16 GLN 4 HB3 0.00 0.04 -0.08 -0.04 2.02 1.94 1klsA16 GLN 4 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1klsA16 GLN 4 HG3 -0.01 0.06 -0.06 -0.04 2.39 2.34 1klsA16 GLN 4 HE21 -0.08 -0.01 -0.30 -0.04 6.97 6.53 1klsA16 GLN 4 HE22 -0.04 0.07 -0.20 -0.04 7.69 7.47 1klsA16 CYS 5 H 0.02 0.06 0.15 -0.55 8.50 8.18 1klsA16 CYS 5 HA 0.09 0.24 0.90 -0.75 4.58 5.07 1klsA16 CYS 5 HB2 0.12 0.20 0.14 -0.04 2.97 3.40 1klsA16 CYS 5 HB3 0.09 -0.43 0.41 -0.04 2.97 3.00 1klsA16 GLN 6 H -0.04 -0.04 0.17 -0.55 8.47 8.02 1klsA16 GLN 6 HA -0.13 0.08 0.29 -0.75 4.36 3.85 1klsA16 GLN 6 HB2 -0.22 0.03 0.01 -0.04 2.15 1.93 1klsA16 GLN 6 HB3 -0.67 0.09 0.28 -0.04 2.02 1.68 1klsA16 GLN 6 HG2 -0.23 0.02 0.01 -0.04 2.40 2.16 1klsA16 GLN 6 HG3 -0.25 0.02 -0.02 -0.04 2.39 2.11 1klsA16 GLN 6 HE21 -0.06 0.00 0.00 -0.04 6.97 6.88 1klsA16 GLN 6 HE22 -0.08 0.02 0.01 -0.04 7.69 7.60 1klsA16 TYR 7 H -0.22 -0.01 -0.30 -0.55 8.29 7.20 1klsA16 TYR 7 HA -0.11 0.22 0.57 -0.75 4.56 4.48 1klsA16 TYR 7 HB2 -0.64 -0.13 0.07 -0.04 3.06 2.31 1klsA16 TYR 7 HB3 -0.67 0.11 0.01 -0.04 2.98 2.38 1klsA16 TYR 7 HD2 -0.11 -0.01 -0.03 -0.04 7.15 6.96 1klsA16 TYR 7 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 1klsA16 CYS 8 H 0.18 -0.26 0.09 -0.55 8.50 7.97 1klsA16 CYS 8 HA 0.13 0.31 0.82 -0.75 4.58 5.09 1klsA16 CYS 8 HB2 0.17 0.10 -0.03 -0.04 2.97 3.17 1klsA16 CYS 8 HB3 0.43 0.09 -0.04 -0.04 2.97 3.41 1klsA16 GLU 9 H 0.12 -0.31 0.18 -0.55 8.60 8.04 1klsA16 GLU 9 HA 0.02 -0.18 0.33 -0.75 4.29 3.70 1klsA16 GLU 9 HB2 0.02 0.19 0.43 -0.04 2.09 2.69 1klsA16 GLU 9 HB3 0.01 -0.01 0.22 -0.04 1.99 2.17 1klsA16 GLU 9 HG2 0.02 0.17 -0.46 -0.04 2.34 2.02 1klsA16 GLU 9 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1klsA16 LEU 10 H 0.05 -0.20 0.23 -0.55 8.37 7.90 1klsA16 LEU 10 HA -0.05 0.24 0.75 -0.75 4.35 4.55 1klsA16 LEU 10 HB2 -0.21 0.04 0.03 -0.04 1.64 1.45 1klsA16 LEU 10 HB3 -0.34 -0.09 0.06 -0.04 1.64 1.22 1klsA16 LEU 10 HG -0.19 0.31 0.04 -0.04 1.64 1.76 1klsA16 LEU 10 HD13 -0.10 0.01 0.08 -0.04 0.93 0.87 1klsA16 LEU 10 HD23 -0.69 -0.01 0.03 -0.04 0.89 0.18 1klsA16 ARG 11 H -0.05 0.19 0.13 -0.55 8.46 8.17 1klsA16 ARG 11 HA 0.04 0.17 0.48 -0.75 4.34 4.28 1klsA16 ARG 11 HB2 0.01 0.03 0.00 -0.04 1.90 1.90 1klsA16 ARG 11 HB3 0.05 -0.14 0.11 -0.04 1.80 1.78 1klsA16 ARG 11 HG2 0.02 0.17 -0.01 -0.04 1.67 1.81 1klsA16 ARG 11 HG3 0.00 -0.04 -0.28 -0.04 1.67 1.31 1klsA16 ARG 11 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 1klsA16 ARG 11 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1klsA16 SER 12 H 0.10 0.03 0.06 -0.55 8.46 8.10 1klsA16 SER 12 HA -0.03 0.29 0.75 -0.75 4.49 4.75 1klsA16 SER 12 HB2 -0.11 0.20 -0.36 -0.04 3.95 3.65 1klsA16 SER 12 HB3 -0.22 -0.03 0.04 -0.04 3.93 3.68 1klsA16 ALA 13 H 0.23 0.03 0.17 -0.55 8.40 8.28 1klsA16 ALA 13 HA 0.21 0.19 0.45 -0.75 4.34 4.43 1klsA16 ALA 13 HB3 0.05 0.04 0.18 -0.04 1.41 1.65 1klsA16 ASP 14 H -0.12 -0.17 -0.23 -0.55 8.40 7.33 1klsA16 ASP 14 HA 0.05 0.35 0.88 -0.75 4.63 5.16 1klsA16 ASP 14 HB2 -0.05 -0.00 0.00 -0.04 2.71 2.62 1klsA16 ASP 14 HB3 -0.02 0.16 -0.05 -0.04 2.70 2.75 1klsA16 SER 15 H -0.47 -0.06 0.01 -0.55 8.46 7.40 1klsA16 SER 15 HA -0.93 0.04 0.32 -0.75 4.49 3.17 1klsA16 SER 15 HB2 -0.16 0.17 0.27 -0.04 3.95 4.19 1klsA16 SER 15 HB3 -0.12 0.01 0.20 -0.04 3.93 3.98 1klsA16 SER 16 H -0.13 0.29 -0.18 -0.55 8.46 7.90 1klsA16 SER 16 HA -0.05 0.13 0.42 -0.75 4.49 4.24 1klsA16 SER 16 HB2 -0.04 0.12 0.10 -0.04 3.95 4.09 1klsA16 SER 16 HB3 -0.05 -0.04 0.10 -0.04 3.93 3.89 1klsA16 ASN 17 H -0.09 0.07 -0.17 -0.55 8.53 7.80 1klsA16 ASN 17 HA -0.01 0.12 0.32 -0.75 4.76 4.43 1klsA16 ASN 17 HB2 -0.07 -0.12 0.01 -0.04 2.88 2.66 1klsA16 ASN 17 HB3 -0.03 0.13 0.14 -0.04 2.79 2.99 1klsA16 ASN 17 HD21 -0.02 0.06 -0.00 -0.04 7.03 7.03 1klsA16 ASN 17 HD22 -0.03 0.09 0.02 -0.04 7.74 7.77 1klsA16 LEU 18 H -0.07 0.33 -0.94 -0.55 8.37 7.15 1klsA16 LEU 18 HA 0.08 0.18 0.74 -0.75 4.35 4.59 1klsA16 LEU 18 HB2 -0.11 -0.17 -0.08 -0.04 1.64 1.25 1klsA16 LEU 18 HB3 -0.06 0.16 0.15 -0.04 1.64 1.85 1klsA16 LEU 18 HG 0.12 -0.01 -0.14 -0.04 1.64 1.58 1klsA16 LEU 18 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.79 1klsA16 LEU 18 HD23 0.12 0.01 0.04 -0.04 0.89 1.03 1klsA16 LYS 19 H -0.02 0.38 0.17 -0.55 8.42 8.40 1klsA16 LYS 19 HA 0.04 0.06 0.43 -0.75 4.32 4.09 1klsA16 LYS 19 HB2 -0.01 0.05 0.27 -0.04 1.87 2.14 1klsA16 LYS 19 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 1klsA16 LYS 19 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 1klsA16 LYS 19 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1klsA16 LYS 19 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1klsA16 LYS 19 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1klsA16 LYS 19 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1klsA16 LYS 19 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1klsA16 THR 20 H 0.01 0.52 0.02 -0.55 8.28 8.28 1klsA16 THR 20 HA -0.00 0.07 0.36 -0.75 4.39 4.06 1klsA16 THR 20 HB -0.00 0.02 0.05 -0.04 4.32 4.34 1klsA16 THR 20 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 1klsA16 HIS 21 H 0.10 0.04 -0.69 -0.55 8.41 7.31 1klsA16 HIS 21 HA -0.02 0.03 0.32 -0.75 4.63 4.21 1klsA16 HIS 21 HB2 -0.00 0.15 0.15 -0.04 3.26 3.52 1klsA16 HIS 21 HB3 0.02 0.09 0.19 -0.04 3.20 3.46 1klsA16 HIS 21 HD2 0.16 0.01 -0.00 -0.04 6.97 7.09 1klsA16 HIS 21 HE1 -0.09 0.05 -0.06 -0.04 7.75 7.61 1klsA16 ILE 22 H 0.05 0.62 -0.07 -0.55 8.25 8.30 1klsA16 ILE 22 HA -0.17 -0.05 0.35 -0.75 4.18 3.55 1klsA16 ILE 22 HB 0.04 0.16 0.18 -0.04 1.89 2.22 1klsA16 ILE 22 HG12 0.33 -0.10 0.05 -0.04 1.49 1.73 1klsA16 ILE 22 HG13 0.26 0.13 0.12 -0.04 1.21 1.68 1klsA16 ILE 22 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1klsA16 ILE 22 HD13 0.20 0.00 0.00 -0.04 0.88 1.05 1klsA16 LYS 23 H -0.04 0.49 -0.09 -0.55 8.42 8.22 1klsA16 LYS 23 HA -0.05 0.01 0.33 -0.75 4.32 3.85 1klsA16 LYS 23 HB2 -0.03 0.08 0.07 -0.04 1.87 1.95 1klsA16 LYS 23 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1klsA16 LYS 23 HG2 -0.01 0.19 0.12 -0.04 1.46 1.72 1klsA16 LYS 23 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1klsA16 LYS 23 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 1klsA16 LYS 23 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1klsA16 LYS 23 HE2 -0.03 0.06 0.07 -0.04 2.99 3.05 1klsA16 LYS 23 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 1klsA16 THR 24 H -0.11 0.45 -0.48 -0.55 8.28 7.59 1klsA16 THR 24 HA -0.07 -0.05 0.68 -0.75 4.39 4.20 1klsA16 THR 24 HB -0.07 0.06 0.09 -0.04 4.32 4.37 1klsA16 THR 24 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.06 1klsA16 LYS 25 H -0.30 0.69 0.19 -0.55 8.42 8.45 1klsA16 LYS 25 HA -0.18 0.13 0.65 -0.75 4.32 4.16 1klsA16 LYS 25 HB2 -0.81 -0.01 -0.01 -0.04 1.87 1.00 1klsA16 LYS 25 HB3 -0.33 -0.02 0.07 -0.04 1.79 1.47 1klsA16 LYS 25 HG2 -0.10 0.05 0.03 -0.04 1.46 1.39 1klsA16 LYS 25 HG3 0.10 -0.05 -0.00 -0.04 1.46 1.47 1klsA16 LYS 25 HD2 -0.05 0.00 0.01 -0.04 1.69 1.61 1klsA16 LYS 25 HD3 -0.07 0.07 -0.17 -0.04 1.68 1.46 1klsA16 LYS 25 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1klsA16 LYS 25 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1klsA16 HIS 26 H -0.25 0.41 -0.01 -0.55 8.41 8.02 1klsA16 HIS 26 HA -0.10 0.20 0.88 -0.75 4.63 4.85 1klsA16 HIS 26 HB2 -0.23 0.05 0.11 -0.04 3.26 3.15 1klsA16 HIS 26 HB3 -0.28 0.00 -0.00 -0.04 3.20 2.87 1klsA16 HIS 26 HD2 -0.13 -0.04 -0.04 -0.04 6.97 6.72 1klsA16 HIS 26 HE1 0.11 0.06 -0.17 -0.04 7.75 7.71 1klsA16 SER 27 H -0.07 0.45 0.00 -0.55 8.46 8.30 1klsA16 SER 27 HA -0.04 0.18 0.73 -0.75 4.49 4.60 1klsA16 SER 27 HB2 -0.05 -0.02 0.12 -0.04 3.95 3.96 1klsA16 SER 27 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 1klsA16 LYS 28 H -0.05 0.06 -0.79 -0.55 8.42 7.08 1klsA16 LYS 28 HA -0.05 0.16 0.36 -0.75 4.32 4.04 1klsA16 LYS 28 HB2 -0.04 0.07 -0.03 -0.04 1.87 1.83 1klsA16 LYS 28 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 1klsA16 LYS 28 HG2 -0.03 -0.19 -0.09 -0.04 1.46 1.11 1klsA16 LYS 28 HG3 -0.03 0.07 0.03 -0.04 1.46 1.48 1klsA16 LYS 28 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1klsA16 LYS 28 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 1klsA16 LYS 28 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1klsA16 LYS 28 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1klsA16 GLU 29 H -0.04 0.22 0.16 -0.55 8.60 8.39 1klsA16 GLU 29 HA -0.02 0.17 0.82 -0.75 4.29 4.50 1klsA16 GLU 29 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.17 1klsA16 GLU 29 HB3 -0.03 0.17 0.12 -0.04 1.99 2.21 1klsA16 GLU 29 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.31 1klsA16 GLU 29 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.23 1klsA16 LYS 30 H -0.02 0.17 -0.65 -0.55 8.42 7.36 1klsA16 LYS 30 HA -0.02 0.22 0.66 -0.75 4.32 4.43 1klsA16 LYS 30 HB2 -0.02 -0.02 -0.11 -0.04 1.87 1.68 1klsA16 LYS 30 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1klsA16 LYS 30 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.39 1klsA16 LYS 30 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 1klsA16 LYS 30 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1klsA16 LYS 30 HD3 -0.01 0.05 0.06 -0.04 1.68 1.73 1klsA16 LYS 30 HE2 -0.02 0.04 -0.15 -0.04 2.99 2.82 1klsA16 LYS 30 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85