============================================================================= 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 -5.569 8.344 -2.978 -99.200 -91.000 TYR 7 0.840 0.694 -5.650 -3.460 -99.200 -91.000 HIS 21 0.900 0.808 -0.846 3.337 -99.200 -91.000 HIS 26 0.900 1.767 -5.496 1.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA13 LYS 1 HA 0.00 -0.05 0.24 -0.75 4.32 3.76 1klsA13 LYS 1 HB2 -0.04 -0.10 0.12 -0.04 1.87 1.82 1klsA13 LYS 1 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.72 1klsA13 LYS 1 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.45 1klsA13 LYS 1 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 1klsA13 LYS 1 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1klsA13 LYS 1 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1klsA13 LYS 1 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1klsA13 LYS 1 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1klsA13 THR 2 H -0.09 0.15 0.14 -0.55 8.28 7.93 1klsA13 THR 2 HA 0.15 0.17 0.93 -0.75 4.39 4.89 1klsA13 THR 2 HB -0.01 -0.04 -0.01 -0.04 4.32 4.22 1klsA13 THR 2 HG23 0.06 0.02 0.10 -0.04 1.22 1.36 1klsA13 TYR 3 H 0.25 0.64 0.31 -0.55 8.29 8.93 1klsA13 TYR 3 HA 0.00 0.16 0.82 -0.75 4.56 4.78 1klsA13 TYR 3 HB2 0.01 -0.18 -0.07 -0.04 3.06 2.79 1klsA13 TYR 3 HB3 0.02 0.01 -0.01 -0.04 2.98 2.95 1klsA13 TYR 3 HD2 0.01 -0.03 -0.30 -0.04 7.15 6.79 1klsA13 TYR 3 HE2 0.01 0.13 -0.19 -0.04 6.85 6.75 1klsA13 GLN 4 H 0.05 0.17 0.15 -0.55 8.47 8.30 1klsA13 GLN 4 HA 0.05 0.24 0.96 -0.75 4.36 4.86 1klsA13 GLN 4 HB2 0.00 -0.01 -0.14 -0.04 2.15 1.96 1klsA13 GLN 4 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 1klsA13 GLN 4 HG2 -0.01 0.12 0.08 -0.04 2.40 2.55 1klsA13 GLN 4 HG3 0.01 0.08 0.07 -0.04 2.39 2.52 1klsA13 GLN 4 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1klsA13 GLN 4 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1klsA13 CYS 5 H 0.03 0.21 0.05 -0.55 8.50 8.25 1klsA13 CYS 5 HA 0.10 0.19 0.79 -0.75 4.58 4.91 1klsA13 CYS 5 HB2 0.18 0.23 0.04 -0.04 2.97 3.37 1klsA13 CYS 5 HB3 0.11 -0.31 0.12 -0.04 2.97 2.86 1klsA13 GLN 6 H -0.15 0.18 0.10 -0.55 8.47 8.05 1klsA13 GLN 6 HA -0.23 0.24 0.72 -0.75 4.36 4.34 1klsA13 GLN 6 HB2 -0.23 0.01 -0.07 -0.04 2.15 1.83 1klsA13 GLN 6 HB3 -0.75 0.01 0.08 -0.04 2.02 1.33 1klsA13 GLN 6 HG2 -0.38 0.03 0.16 -0.04 2.40 2.17 1klsA13 GLN 6 HG3 -0.20 0.03 0.05 -0.04 2.39 2.23 1klsA13 GLN 6 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.86 1klsA13 GLN 6 HE22 -0.10 0.01 0.01 -0.04 7.69 7.57 1klsA13 TYR 7 H -0.12 -0.18 -0.21 -0.55 8.29 7.23 1klsA13 TYR 7 HA -0.16 0.26 0.79 -0.75 4.56 4.70 1klsA13 TYR 7 HB2 -1.10 -0.15 0.06 -0.04 3.06 1.84 1klsA13 TYR 7 HB3 -0.81 0.11 0.02 -0.04 2.98 2.26 1klsA13 TYR 7 HD2 -0.13 -0.05 0.02 -0.04 7.15 6.95 1klsA13 TYR 7 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1klsA13 CYS 8 H 0.11 -0.18 0.12 -0.55 8.50 7.99 1klsA13 CYS 8 HA 0.08 0.31 0.88 -0.75 4.58 5.09 1klsA13 CYS 8 HB2 0.15 0.08 0.04 -0.04 2.97 3.20 1klsA13 CYS 8 HB3 0.30 0.11 -0.01 -0.04 2.97 3.33 1klsA13 GLU 9 H 0.11 -0.16 0.17 -0.55 8.60 8.18 1klsA13 GLU 9 HA 0.02 0.11 0.29 -0.75 4.29 3.95 1klsA13 GLU 9 HB2 0.02 0.14 0.17 -0.04 2.09 2.38 1klsA13 GLU 9 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 1klsA13 GLU 9 HG2 0.00 0.03 -0.17 -0.04 2.34 2.16 1klsA13 GLU 9 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1klsA13 LEU 10 H 0.07 -0.11 0.11 -0.55 8.37 7.89 1klsA13 LEU 10 HA -0.04 0.07 0.39 -0.75 4.35 4.01 1klsA13 LEU 10 HB2 -0.17 0.03 0.11 -0.04 1.64 1.57 1klsA13 LEU 10 HB3 -0.36 -0.08 0.06 -0.04 1.64 1.21 1klsA13 LEU 10 HG -0.14 0.04 0.03 -0.04 1.64 1.53 1klsA13 LEU 10 HD13 -0.46 0.01 -0.03 -0.04 0.93 0.40 1klsA13 LEU 10 HD23 -0.25 -0.01 -0.43 -0.04 0.89 0.16 1klsA13 ARG 11 H -0.03 0.13 0.26 -0.55 8.46 8.27 1klsA13 ARG 11 HA 0.03 0.20 1.11 -0.75 4.34 4.93 1klsA13 ARG 11 HB2 0.03 0.10 0.15 -0.04 1.90 2.14 1klsA13 ARG 11 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1klsA13 ARG 11 HG2 -0.00 -0.10 0.18 -0.04 1.67 1.71 1klsA13 ARG 11 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1klsA13 ARG 11 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1klsA13 ARG 11 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1klsA13 SER 12 H 0.08 0.63 0.33 -0.55 8.46 8.95 1klsA13 SER 12 HA 0.01 0.18 0.79 -0.75 4.49 4.72 1klsA13 SER 12 HB2 -0.01 0.05 -0.11 -0.04 3.95 3.84 1klsA13 SER 12 HB3 0.00 0.13 0.08 -0.04 3.93 4.10 1klsA13 ALA 13 H -0.02 0.01 0.25 -0.55 8.40 8.09 1klsA13 ALA 13 HA 0.19 0.27 0.93 -0.75 4.34 4.98 1klsA13 ALA 13 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1klsA13 ASP 14 H -0.21 -0.13 0.18 -0.55 8.40 7.69 1klsA13 ASP 14 HA -0.68 0.35 0.73 -0.75 4.63 4.28 1klsA13 ASP 14 HB2 -0.19 -0.07 0.15 -0.04 2.71 2.56 1klsA13 ASP 14 HB3 -0.14 0.21 -0.03 -0.04 2.70 2.70 1klsA13 SER 15 H -0.32 0.27 0.08 -0.55 8.46 7.94 1klsA13 SER 15 HA -0.19 0.13 0.75 -0.75 4.49 4.43 1klsA13 SER 15 HB2 -0.07 0.05 0.11 -0.04 3.95 4.01 1klsA13 SER 15 HB3 -0.01 0.05 0.19 -0.04 3.93 4.12 1klsA13 SER 16 H -0.14 -0.07 -0.28 -0.55 8.46 7.42 1klsA13 SER 16 HA -0.03 0.29 0.85 -0.75 4.49 4.85 1klsA13 SER 16 HB2 -0.05 0.07 -0.02 -0.04 3.95 3.91 1klsA13 SER 16 HB3 -0.06 -0.08 0.09 -0.04 3.93 3.85 1klsA13 ASN 17 H -0.06 -0.02 0.07 -0.55 8.53 7.97 1klsA13 ASN 17 HA 0.00 0.19 0.46 -0.75 4.76 4.65 1klsA13 ASN 17 HB2 -0.02 0.08 0.08 -0.04 2.88 2.98 1klsA13 ASN 17 HB3 -0.04 -0.12 0.13 -0.04 2.79 2.72 1klsA13 ASN 17 HD21 -0.02 -0.12 -0.06 -0.04 7.03 6.79 1klsA13 ASN 17 HD22 -0.02 0.09 -0.11 -0.04 7.74 7.66 1klsA13 LEU 18 H -0.04 0.00 -0.11 -0.55 8.37 7.67 1klsA13 LEU 18 HA 0.09 0.09 0.30 -0.75 4.35 4.08 1klsA13 LEU 18 HB2 -0.00 0.04 0.11 -0.04 1.64 1.74 1klsA13 LEU 18 HB3 0.01 -0.05 0.09 -0.04 1.64 1.64 1klsA13 LEU 18 HG 0.17 0.02 -0.11 -0.04 1.64 1.69 1klsA13 LEU 18 HD13 0.14 0.02 -0.22 -0.04 0.93 0.83 1klsA13 LEU 18 HD23 0.11 0.00 -0.27 -0.04 0.89 0.69 1klsA13 LYS 19 H 0.02 0.01 -0.46 -0.55 8.42 7.43 1klsA13 LYS 19 HA 0.07 0.06 0.28 -0.75 4.32 3.98 1klsA13 LYS 19 HB2 0.02 0.05 -0.02 -0.04 1.87 1.89 1klsA13 LYS 19 HB3 0.01 0.04 -0.03 -0.04 1.79 1.78 1klsA13 LYS 19 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1klsA13 LYS 19 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 1klsA13 LYS 19 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 1klsA13 LYS 19 HD3 0.02 -0.04 -0.66 -0.04 1.68 0.96 1klsA13 LYS 19 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 1klsA13 LYS 19 HE3 0.01 0.02 -0.05 -0.04 2.99 2.94 1klsA13 THR 20 H 0.02 0.29 -0.28 -0.55 8.28 7.77 1klsA13 THR 20 HA 0.01 -0.00 0.30 -0.75 4.39 3.94 1klsA13 THR 20 HB 0.01 -0.02 -0.03 -0.04 4.32 4.24 1klsA13 THR 20 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1klsA13 HIS 21 H 0.12 0.52 -0.32 -0.55 8.41 8.19 1klsA13 HIS 21 HA -0.02 -0.02 0.34 -0.75 4.63 4.18 1klsA13 HIS 21 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 1klsA13 HIS 21 HB3 0.05 0.18 0.17 -0.04 3.20 3.55 1klsA13 HIS 21 HD2 0.18 -0.00 -0.06 -0.04 6.97 7.04 1klsA13 HIS 21 HE1 -0.05 0.04 -0.04 -0.04 7.75 7.65 1klsA13 ILE 22 H 0.10 0.43 -0.07 -0.55 8.25 8.16 1klsA13 ILE 22 HA -0.10 -0.05 0.32 -0.75 4.18 3.59 1klsA13 ILE 22 HB 0.10 0.10 0.16 -0.04 1.89 2.20 1klsA13 ILE 22 HG12 0.34 -0.00 0.03 -0.04 1.49 1.82 1klsA13 ILE 22 HG13 0.47 -0.12 0.05 -0.04 1.21 1.57 1klsA13 ILE 22 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 1klsA13 ILE 22 HD13 0.28 -0.02 0.02 -0.04 0.88 1.12 1klsA13 LYS 23 H -0.02 0.41 -0.12 -0.55 8.42 8.14 1klsA13 LYS 23 HA -0.04 0.03 0.26 -0.75 4.32 3.81 1klsA13 LYS 23 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 1klsA13 LYS 23 HB3 -0.02 0.16 0.11 -0.04 1.79 2.00 1klsA13 LYS 23 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1klsA13 LYS 23 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.33 1klsA13 LYS 23 HD2 -0.03 0.04 -0.10 -0.04 1.69 1.57 1klsA13 LYS 23 HD3 -0.04 -0.02 -0.57 -0.04 1.68 1.01 1klsA13 LYS 23 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1klsA13 LYS 23 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.83 1klsA13 THR 24 H -0.10 0.53 -0.26 -0.55 8.28 7.91 1klsA13 THR 24 HA -0.08 -0.02 0.60 -0.75 4.39 4.13 1klsA13 THR 24 HB -0.08 0.06 0.09 -0.04 4.32 4.35 1klsA13 THR 24 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1klsA13 LYS 25 H -0.31 0.67 0.13 -0.55 8.42 8.35 1klsA13 LYS 25 HA -0.23 0.08 0.58 -0.75 4.32 4.00 1klsA13 LYS 25 HB2 -0.88 0.09 0.02 -0.04 1.87 1.06 1klsA13 LYS 25 HB3 -0.54 -0.06 0.08 -0.04 1.79 1.23 1klsA13 LYS 25 HG2 0.03 -0.07 0.01 -0.04 1.46 1.38 1klsA13 LYS 25 HG3 -0.10 0.01 0.01 -0.04 1.46 1.34 1klsA13 LYS 25 HD2 -0.11 -0.09 -0.23 -0.04 1.69 1.22 1klsA13 LYS 25 HD3 -0.14 0.19 0.12 -0.04 1.68 1.82 1klsA13 LYS 25 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1klsA13 LYS 25 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1klsA13 HIS 26 H -0.26 0.54 -0.36 -0.55 8.41 7.78 1klsA13 HIS 26 HA -0.21 0.08 0.59 -0.75 4.63 4.34 1klsA13 HIS 26 HB2 -0.45 -0.04 0.15 -0.04 3.26 2.88 1klsA13 HIS 26 HB3 -0.78 -0.02 0.10 -0.04 3.20 2.45 1klsA13 HIS 26 HD2 -0.05 -0.08 -0.07 -0.04 6.97 6.72 1klsA13 HIS 26 HE1 0.09 0.02 -0.08 -0.04 7.75 7.74 1klsA13 SER 27 H -0.09 0.16 0.03 -0.55 8.46 8.03 1klsA13 SER 27 HA -0.11 0.09 -0.20 -0.75 4.49 3.52 1klsA13 SER 27 HB2 -0.05 0.01 0.11 -0.04 3.95 3.98 1klsA13 SER 27 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 1klsA13 LYS 28 H -0.08 0.46 0.19 -0.55 8.42 8.44 1klsA13 LYS 28 HA -0.04 -0.04 0.42 -0.75 4.32 3.90 1klsA13 LYS 28 HB2 -0.03 0.20 0.35 -0.04 1.87 2.34 1klsA13 LYS 28 HB3 -0.03 -0.20 0.10 -0.04 1.79 1.61 1klsA13 LYS 28 HG2 -0.05 0.08 -0.46 -0.04 1.46 0.99 1klsA13 LYS 28 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1klsA13 LYS 28 HD2 -0.03 -0.11 0.05 -0.04 1.69 1.56 1klsA13 LYS 28 HD3 -0.05 0.02 0.08 -0.04 1.68 1.70 1klsA13 LYS 28 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1klsA13 LYS 28 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 1klsA13 GLU 29 H -0.03 -0.05 0.13 -0.55 8.60 8.11 1klsA13 GLU 29 HA -0.02 0.24 0.83 -0.75 4.29 4.59 1klsA13 GLU 29 HB2 -0.02 -0.11 0.11 -0.04 2.09 2.03 1klsA13 GLU 29 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.95 1klsA13 GLU 29 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1klsA13 GLU 29 HG3 -0.02 0.10 -0.01 -0.04 2.34 2.38 1klsA13 LYS 30 H -0.02 0.03 0.10 -0.55 8.42 7.98 1klsA13 LYS 30 HA -0.01 0.28 0.67 -0.75 4.32 4.50 1klsA13 LYS 30 HB2 -0.01 0.04 0.06 -0.04 1.87 1.93 1klsA13 LYS 30 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.71 1klsA13 LYS 30 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.43 1klsA13 LYS 30 HG3 -0.01 0.03 0.07 -0.04 1.46 1.50 1klsA13 LYS 30 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1klsA13 LYS 30 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1klsA13 LYS 30 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1klsA13 LYS 30 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94