============================================================================= 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 -5.377 8.404 -3.553 -99.200 -91.000 TYR 7 0.840 0.798 -5.274 -3.669 -99.200 -91.000 HIS 21 0.900 0.674 -0.835 3.096 -99.200 -91.000 HIS 26 0.900 1.987 -5.450 0.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA2 LYS 1 HA -0.04 -0.07 0.19 -0.75 4.32 3.65 1klsA2 LYS 1 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.80 1klsA2 LYS 1 HB3 -0.11 -0.01 -0.07 -0.04 1.79 1.56 1klsA2 LYS 1 HG2 -0.24 0.08 0.12 -0.04 1.46 1.39 1klsA2 LYS 1 HG3 -0.10 -0.03 0.08 -0.04 1.46 1.37 1klsA2 LYS 1 HD2 -0.25 -0.00 -0.02 -0.04 1.69 1.37 1klsA2 LYS 1 HD3 -0.16 0.00 0.02 -0.04 1.68 1.50 1klsA2 LYS 1 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1klsA2 LYS 1 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.89 1klsA2 THR 2 H -0.13 0.08 0.13 -0.55 8.28 7.82 1klsA2 THR 2 HA 0.11 0.19 0.96 -0.75 4.39 4.90 1klsA2 THR 2 HB -0.04 -0.05 0.00 -0.04 4.32 4.20 1klsA2 THR 2 HG23 0.04 0.02 0.12 -0.04 1.22 1.36 1klsA2 TYR 3 H 0.20 0.64 0.34 -0.55 8.29 8.92 1klsA2 TYR 3 HA -0.01 0.14 0.80 -0.75 4.56 4.73 1klsA2 TYR 3 HB2 -0.00 -0.11 -0.07 -0.04 3.06 2.84 1klsA2 TYR 3 HB3 0.00 -0.03 0.01 -0.04 2.98 2.93 1klsA2 TYR 3 HD2 0.00 -0.06 -0.27 -0.04 7.15 6.78 1klsA2 TYR 3 HE2 0.00 0.09 -0.22 -0.04 6.85 6.67 1klsA2 GLN 4 H 0.06 0.24 0.19 -0.55 8.47 8.41 1klsA2 GLN 4 HA 0.03 0.11 0.93 -0.75 4.36 4.67 1klsA2 GLN 4 HB2 0.00 -0.03 -0.16 -0.04 2.15 1.92 1klsA2 GLN 4 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 1klsA2 GLN 4 HG2 -0.00 -0.01 0.10 -0.04 2.40 2.45 1klsA2 GLN 4 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 1klsA2 GLN 4 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1klsA2 GLN 4 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1klsA2 CYS 5 H 0.00 0.54 0.24 -0.55 8.50 8.74 1klsA2 CYS 5 HA 0.08 0.10 0.55 -0.75 4.58 4.55 1klsA2 CYS 5 HB2 0.03 0.06 0.09 -0.04 2.97 3.11 1klsA2 CYS 5 HB3 0.07 -0.11 0.07 -0.04 2.97 2.96 1klsA2 GLN 6 H -0.15 0.12 0.08 -0.55 8.47 7.98 1klsA2 GLN 6 HA -0.18 0.26 0.74 -0.75 4.36 4.43 1klsA2 GLN 6 HB2 -0.67 -0.01 0.09 -0.04 2.15 1.52 1klsA2 GLN 6 HB3 -0.28 0.05 0.14 -0.04 2.02 1.89 1klsA2 GLN 6 HG2 -0.13 0.02 -0.03 -0.04 2.40 2.22 1klsA2 GLN 6 HG3 -0.11 0.10 -0.29 -0.04 2.39 2.06 1klsA2 GLN 6 HE21 0.00 0.45 0.09 -0.04 6.97 7.47 1klsA2 GLN 6 HE22 0.06 -0.06 0.04 -0.04 7.69 7.68 1klsA2 TYR 7 H -0.06 -0.12 -0.25 -0.55 8.29 7.31 1klsA2 TYR 7 HA -0.12 0.25 0.83 -0.75 4.56 4.76 1klsA2 TYR 7 HB2 -0.69 -0.17 0.06 -0.04 3.06 2.21 1klsA2 TYR 7 HB3 -0.68 0.10 -0.01 -0.04 2.98 2.35 1klsA2 TYR 7 HD2 -0.13 -0.03 -0.00 -0.04 7.15 6.95 1klsA2 TYR 7 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1klsA2 CYS 8 H 0.19 -0.13 -0.01 -0.55 8.50 8.01 1klsA2 CYS 8 HA 0.10 0.29 0.80 -0.75 4.58 5.01 1klsA2 CYS 8 HB2 0.15 0.08 0.13 -0.04 2.97 3.29 1klsA2 CYS 8 HB3 0.28 0.11 -0.00 -0.04 2.97 3.33 1klsA2 GLU 9 H 0.10 0.09 0.08 -0.55 8.60 8.32 1klsA2 GLU 9 HA 0.02 0.19 0.50 -0.75 4.29 4.24 1klsA2 GLU 9 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 1klsA2 GLU 9 HB3 0.02 0.17 -0.08 -0.04 1.99 2.06 1klsA2 GLU 9 HG2 0.03 0.05 -0.05 -0.04 2.34 2.32 1klsA2 GLU 9 HG3 0.05 -0.09 -0.18 -0.04 2.34 2.08 1klsA2 LEU 10 H 0.02 -0.02 0.13 -0.55 8.37 7.94 1klsA2 LEU 10 HA -0.05 0.20 0.76 -0.75 4.35 4.51 1klsA2 LEU 10 HB2 -0.18 0.01 0.08 -0.04 1.64 1.51 1klsA2 LEU 10 HB3 -0.43 -0.08 0.08 -0.04 1.64 1.17 1klsA2 LEU 10 HG -0.11 0.01 0.12 -0.04 1.64 1.62 1klsA2 LEU 10 HD13 -0.25 0.01 0.00 -0.04 0.93 0.64 1klsA2 LEU 10 HD23 -0.23 -0.01 -0.37 -0.04 0.89 0.25 1klsA2 ARG 11 H -0.04 0.19 0.23 -0.55 8.46 8.29 1klsA2 ARG 11 HA -0.00 0.17 1.02 -0.75 4.34 4.78 1klsA2 ARG 11 HB2 0.01 0.08 0.09 -0.04 1.90 2.04 1klsA2 ARG 11 HB3 -0.00 0.03 -0.07 -0.04 1.80 1.72 1klsA2 ARG 11 HG2 -0.01 -0.09 0.20 -0.04 1.67 1.74 1klsA2 ARG 11 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 1klsA2 ARG 11 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 1klsA2 ARG 11 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1klsA2 SER 12 H 0.05 0.83 0.40 -0.55 8.46 9.19 1klsA2 SER 12 HA 0.01 0.13 0.74 -0.75 4.49 4.63 1klsA2 SER 12 HB2 -0.01 0.04 -0.23 -0.04 3.95 3.71 1klsA2 SER 12 HB3 0.03 0.11 -0.09 -0.04 3.93 3.94 1klsA2 ALA 13 H 0.02 0.06 0.20 -0.55 8.40 8.13 1klsA2 ALA 13 HA 0.18 0.22 0.95 -0.75 4.34 4.93 1klsA2 ALA 13 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 1klsA2 ASP 14 H -0.07 -0.10 0.06 -0.55 8.40 7.75 1klsA2 ASP 14 HA -0.24 0.33 0.79 -0.75 4.63 4.75 1klsA2 ASP 14 HB2 -0.12 -0.14 0.00 -0.04 2.71 2.41 1klsA2 ASP 14 HB3 -0.12 -0.09 0.18 -0.04 2.70 2.62 1klsA2 SER 15 H -0.28 0.09 0.16 -0.55 8.46 7.88 1klsA2 SER 15 HA -0.48 0.24 0.77 -0.75 4.49 4.27 1klsA2 SER 15 HB2 -0.12 0.06 0.01 -0.04 3.95 3.87 1klsA2 SER 15 HB3 -0.31 0.12 -0.01 -0.04 3.93 3.68 1klsA2 SER 16 H -0.12 0.08 0.15 -0.55 8.46 8.02 1klsA2 SER 16 HA -0.04 0.12 0.36 -0.75 4.49 4.18 1klsA2 SER 16 HB2 -0.03 0.11 0.01 -0.04 3.95 4.00 1klsA2 SER 16 HB3 -0.04 0.09 0.14 -0.04 3.93 4.08 1klsA2 ASN 17 H -0.06 0.05 -0.19 -0.55 8.53 7.78 1klsA2 ASN 17 HA 0.00 0.09 0.29 -0.75 4.76 4.39 1klsA2 ASN 17 HB2 -0.05 -0.09 -0.08 -0.04 2.88 2.62 1klsA2 ASN 17 HB3 -0.01 0.10 -0.05 -0.04 2.79 2.78 1klsA2 ASN 17 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1klsA2 ASN 17 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 1klsA2 LEU 18 H -0.05 0.08 -0.56 -0.55 8.37 7.29 1klsA2 LEU 18 HA 0.09 -0.00 0.32 -0.75 4.35 4.00 1klsA2 LEU 18 HB2 0.01 0.00 -0.04 -0.04 1.64 1.57 1klsA2 LEU 18 HB3 -0.01 0.13 0.12 -0.04 1.64 1.85 1klsA2 LEU 18 HG 0.12 0.07 -0.07 -0.04 1.64 1.71 1klsA2 LEU 18 HD13 0.10 -0.00 -0.28 -0.04 0.93 0.71 1klsA2 LEU 18 HD23 0.11 -0.03 -0.20 -0.04 0.89 0.73 1klsA2 LYS 19 H 0.01 0.55 -0.01 -0.55 8.42 8.42 1klsA2 LYS 19 HA 0.06 -0.01 0.33 -0.75 4.32 3.95 1klsA2 LYS 19 HB2 0.00 0.10 0.16 -0.04 1.87 2.08 1klsA2 LYS 19 HB3 0.02 0.00 -0.03 -0.04 1.79 1.73 1klsA2 LYS 19 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1klsA2 LYS 19 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1klsA2 LYS 19 HD2 0.03 -0.07 0.03 -0.04 1.69 1.64 1klsA2 LYS 19 HD3 -0.02 0.00 -0.13 -0.04 1.68 1.50 1klsA2 LYS 19 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1klsA2 LYS 19 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1klsA2 THR 20 H 0.03 0.49 -0.24 -0.55 8.28 8.00 1klsA2 THR 20 HA 0.01 0.01 0.39 -0.75 4.39 4.06 1klsA2 THR 20 HB 0.01 -0.02 -0.03 -0.04 4.32 4.24 1klsA2 THR 20 HG23 0.00 0.02 -0.02 -0.04 1.22 1.19 1klsA2 HIS 21 H 0.12 0.60 -0.00 -0.55 8.41 8.59 1klsA2 HIS 21 HA -0.01 -0.03 0.36 -0.75 4.63 4.20 1klsA2 HIS 21 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 1klsA2 HIS 21 HB3 0.06 0.13 0.20 -0.04 3.20 3.55 1klsA2 HIS 21 HD2 0.23 -0.03 -0.10 -0.04 6.97 7.03 1klsA2 HIS 21 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1klsA2 ILE 22 H 0.15 0.49 -0.20 -0.55 8.25 8.14 1klsA2 ILE 22 HA 0.06 -0.03 0.38 -0.75 4.18 3.84 1klsA2 ILE 22 HB 0.13 0.16 0.13 -0.04 1.89 2.27 1klsA2 ILE 22 HG12 0.38 0.03 -0.02 -0.04 1.49 1.83 1klsA2 ILE 22 HG13 0.57 -0.09 -0.00 -0.04 1.21 1.65 1klsA2 ILE 22 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1klsA2 ILE 22 HD13 0.31 -0.02 -0.05 -0.04 0.88 1.09 1klsA2 LYS 23 H 0.02 0.44 0.03 -0.55 8.42 8.35 1klsA2 LYS 23 HA -0.02 -0.01 0.35 -0.75 4.32 3.88 1klsA2 LYS 23 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1klsA2 LYS 23 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 1klsA2 LYS 23 HG2 -0.02 -0.00 -0.14 -0.04 1.46 1.25 1klsA2 LYS 23 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1klsA2 LYS 23 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1klsA2 LYS 23 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1klsA2 LYS 23 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1klsA2 LYS 23 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1klsA2 THR 24 H -0.09 0.52 -0.45 -0.55 8.28 7.72 1klsA2 THR 24 HA -0.07 0.05 0.67 -0.75 4.39 4.28 1klsA2 THR 24 HB -0.10 0.07 0.14 -0.04 4.32 4.38 1klsA2 THR 24 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.04 1klsA2 LYS 25 H -0.31 0.58 0.23 -0.55 8.42 8.36 1klsA2 LYS 25 HA -0.21 0.14 0.62 -0.75 4.32 4.13 1klsA2 LYS 25 HB2 -0.72 0.05 0.13 -0.04 1.87 1.30 1klsA2 LYS 25 HB3 -0.43 -0.02 0.14 -0.04 1.79 1.44 1klsA2 LYS 25 HG2 -0.13 0.05 0.03 -0.04 1.46 1.37 1klsA2 LYS 25 HG3 -0.16 -0.04 0.03 -0.04 1.46 1.25 1klsA2 LYS 25 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1klsA2 LYS 25 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.62 1klsA2 LYS 25 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1klsA2 LYS 25 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1klsA2 HIS 26 H -0.24 0.35 -0.12 -0.55 8.41 7.86 1klsA2 HIS 26 HA -0.18 0.20 0.84 -0.75 4.63 4.74 1klsA2 HIS 26 HB2 -0.35 0.02 0.06 -0.04 3.26 2.95 1klsA2 HIS 26 HB3 -0.61 0.00 -0.02 -0.04 3.20 2.53 1klsA2 HIS 26 HD2 -0.01 -0.07 -0.08 -0.04 6.97 6.77 1klsA2 HIS 26 HE1 0.08 0.01 -0.08 -0.04 7.75 7.71 1klsA2 SER 27 H -0.09 0.25 -0.02 -0.55 8.46 8.05 1klsA2 SER 27 HA -0.06 0.17 0.76 -0.75 4.49 4.60 1klsA2 SER 27 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 1klsA2 SER 27 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.90 1klsA2 LYS 28 H -0.07 0.06 -0.02 -0.55 8.42 7.84 1klsA2 LYS 28 HA -0.03 0.16 0.95 -0.75 4.32 4.64 1klsA2 LYS 28 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 1klsA2 LYS 28 HB3 -0.05 -0.01 0.30 -0.04 1.79 1.99 1klsA2 LYS 28 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.19 1klsA2 LYS 28 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.45 1klsA2 LYS 28 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1klsA2 LYS 28 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1klsA2 LYS 28 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1klsA2 LYS 28 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1klsA2 GLU 29 H -0.07 0.46 0.17 -0.55 8.60 8.62 1klsA2 GLU 29 HA -0.03 0.09 0.61 -0.75 4.29 4.21 1klsA2 GLU 29 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 1klsA2 GLU 29 HB3 -0.07 0.08 0.28 -0.04 1.99 2.24 1klsA2 GLU 29 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 1klsA2 GLU 29 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1klsA2 LYS 30 H -0.03 0.57 -0.10 -0.55 8.42 8.30 1klsA2 LYS 30 HA -0.03 0.20 0.50 -0.75 4.32 4.24 1klsA2 LYS 30 HB2 -0.02 0.06 -0.08 -0.04 1.87 1.78 1klsA2 LYS 30 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.66 1klsA2 LYS 30 HG2 -0.03 0.07 -0.32 -0.04 1.46 1.14 1klsA2 LYS 30 HG3 -0.04 -0.17 -0.93 -0.04 1.46 0.28 1klsA2 LYS 30 HD2 -0.04 0.09 -0.15 -0.04 1.69 1.54 1klsA2 LYS 30 HD3 -0.03 0.10 -0.22 -0.04 1.68 1.49 1klsA2 LYS 30 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1klsA2 LYS 30 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88