============================================================================= 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 -4.537 7.855 -3.821 -99.200 -91.000 TYR 7 0.840 0.857 -5.563 -3.489 -99.200 -91.000 HIS 21 0.900 0.861 -0.896 3.362 -99.200 -91.000 HIS 26 0.900 1.743 -5.499 0.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klsA11 LYS 1 HA -0.07 -0.07 0.23 -0.75 4.32 3.66 1klsA11 LYS 1 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 1klsA11 LYS 1 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 1klsA11 LYS 1 HG2 -0.28 0.07 -0.23 -0.04 1.46 0.98 1klsA11 LYS 1 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.24 1klsA11 LYS 1 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 1klsA11 LYS 1 HD3 0.05 -0.04 0.01 -0.04 1.68 1.65 1klsA11 LYS 1 HE2 -0.28 0.00 -0.08 -0.04 2.99 2.59 1klsA11 LYS 1 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.82 1klsA11 THR 2 H -0.06 0.04 0.13 -0.55 8.28 7.84 1klsA11 THR 2 HA 0.15 0.27 0.91 -0.75 4.39 4.96 1klsA11 THR 2 HB 0.05 0.10 0.19 -0.04 4.32 4.62 1klsA11 THR 2 HG23 0.03 -0.03 0.03 -0.04 1.22 1.21 1klsA11 TYR 3 H 0.26 0.43 0.13 -0.55 8.29 8.56 1klsA11 TYR 3 HA 0.01 0.15 0.82 -0.75 4.56 4.78 1klsA11 TYR 3 HB2 0.01 -0.06 -0.08 -0.04 3.06 2.90 1klsA11 TYR 3 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 1klsA11 TYR 3 HD2 0.01 -0.00 -0.31 -0.04 7.15 6.81 1klsA11 TYR 3 HE2 0.01 0.11 -0.07 -0.04 6.85 6.86 1klsA11 GLN 4 H 0.08 0.19 0.17 -0.55 8.47 8.37 1klsA11 GLN 4 HA 0.05 0.20 0.95 -0.75 4.36 4.81 1klsA11 GLN 4 HB2 0.01 0.00 -0.09 -0.04 2.15 2.03 1klsA11 GLN 4 HB3 0.01 0.00 -0.00 -0.04 2.02 1.99 1klsA11 GLN 4 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 1klsA11 GLN 4 HG3 0.01 0.27 0.01 -0.04 2.39 2.64 1klsA11 GLN 4 HE21 0.01 -0.04 -0.26 -0.04 6.97 6.64 1klsA11 GLN 4 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1klsA11 CYS 5 H 0.04 0.29 0.22 -0.55 8.50 8.51 1klsA11 CYS 5 HA 0.13 0.14 0.71 -0.75 4.58 4.80 1klsA11 CYS 5 HB2 0.13 0.13 0.10 -0.04 2.97 3.29 1klsA11 CYS 5 HB3 0.11 -0.15 0.07 -0.04 2.97 2.96 1klsA11 GLN 6 H -0.01 0.14 0.08 -0.55 8.47 8.14 1klsA11 GLN 6 HA -0.17 0.25 0.72 -0.75 4.36 4.40 1klsA11 GLN 6 HB2 -0.51 -0.02 0.09 -0.04 2.15 1.68 1klsA11 GLN 6 HB3 -0.32 0.05 0.16 -0.04 2.02 1.86 1klsA11 GLN 6 HG2 -0.09 0.07 -0.16 -0.04 2.40 2.18 1klsA11 GLN 6 HG3 -0.05 -0.03 -0.19 -0.04 2.39 2.07 1klsA11 GLN 6 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 1klsA11 GLN 6 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1klsA11 TYR 7 H -0.06 -0.09 -0.36 -0.55 8.29 7.23 1klsA11 TYR 7 HA -0.17 0.23 0.79 -0.75 4.56 4.66 1klsA11 TYR 7 HB2 -1.02 -0.18 0.04 -0.04 3.06 1.85 1klsA11 TYR 7 HB3 -0.98 0.10 -0.02 -0.04 2.98 2.03 1klsA11 TYR 7 HD2 -0.12 -0.06 -0.01 -0.04 7.15 6.92 1klsA11 TYR 7 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1klsA11 CYS 8 H 0.12 -0.12 -0.03 -0.55 8.50 7.93 1klsA11 CYS 8 HA 0.08 0.29 0.81 -0.75 4.58 5.01 1klsA11 CYS 8 HB2 0.14 0.08 0.12 -0.04 2.97 3.28 1klsA11 CYS 8 HB3 0.28 0.11 -0.03 -0.04 2.97 3.29 1klsA11 GLU 9 H 0.10 0.11 0.05 -0.55 8.60 8.31 1klsA11 GLU 9 HA 0.03 0.17 0.53 -0.75 4.29 4.26 1klsA11 GLU 9 HB2 0.02 0.00 0.17 -0.04 2.09 2.24 1klsA11 GLU 9 HB3 0.02 0.15 -0.02 -0.04 1.99 2.11 1klsA11 GLU 9 HG2 0.02 0.04 -0.04 -0.04 2.34 2.33 1klsA11 GLU 9 HG3 0.04 -0.06 -0.25 -0.04 2.34 2.03 1klsA11 LEU 10 H 0.04 0.03 0.12 -0.55 8.37 8.01 1klsA11 LEU 10 HA -0.04 0.20 0.88 -0.75 4.35 4.64 1klsA11 LEU 10 HB2 -0.15 -0.00 0.04 -0.04 1.64 1.48 1klsA11 LEU 10 HB3 -0.26 -0.08 0.10 -0.04 1.64 1.35 1klsA11 LEU 10 HG -0.13 0.06 0.09 -0.04 1.64 1.61 1klsA11 LEU 10 HD13 -0.52 -0.00 -0.00 -0.04 0.93 0.37 1klsA11 LEU 10 HD23 -0.22 -0.01 -0.34 -0.04 0.89 0.28 1klsA11 ARG 11 H -0.03 0.20 0.23 -0.55 8.46 8.31 1klsA11 ARG 11 HA 0.02 0.23 1.03 -0.75 4.34 4.87 1klsA11 ARG 11 HB2 0.01 -0.02 -0.06 -0.04 1.90 1.78 1klsA11 ARG 11 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 1klsA11 ARG 11 HG2 0.03 0.11 0.08 -0.04 1.67 1.86 1klsA11 ARG 11 HG3 0.03 0.09 0.09 -0.04 1.67 1.85 1klsA11 ARG 11 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1klsA11 ARG 11 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 1klsA11 SER 12 H 0.07 0.72 0.36 -0.55 8.46 9.06 1klsA11 SER 12 HA 0.02 0.14 0.71 -0.75 4.49 4.60 1klsA11 SER 12 HB2 -0.01 -0.21 0.01 -0.04 3.95 3.70 1klsA11 SER 12 HB3 -0.01 0.07 -0.25 -0.04 3.93 3.70 1klsA11 ALA 13 H 0.03 0.01 0.18 -0.55 8.40 8.06 1klsA11 ALA 13 HA 0.10 0.21 0.86 -0.75 4.34 4.76 1klsA11 ALA 13 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1klsA11 ASP 14 H -0.01 -0.12 0.13 -0.55 8.40 7.85 1klsA11 ASP 14 HA 0.04 0.38 0.79 -0.75 4.63 5.08 1klsA11 ASP 14 HB2 -0.08 -0.13 0.20 -0.04 2.71 2.66 1klsA11 ASP 14 HB3 -0.01 0.14 0.04 -0.04 2.70 2.83 1klsA11 SER 15 H -0.30 0.13 0.16 -0.55 8.46 7.91 1klsA11 SER 15 HA -0.82 0.22 0.70 -0.75 4.49 3.84 1klsA11 SER 15 HB2 -0.19 0.04 0.01 -0.04 3.95 3.78 1klsA11 SER 15 HB3 -0.43 0.13 0.03 -0.04 3.93 3.62 1klsA11 SER 16 H -0.14 0.11 0.14 -0.55 8.46 8.02 1klsA11 SER 16 HA -0.05 0.12 0.40 -0.75 4.49 4.20 1klsA11 SER 16 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.92 1klsA11 SER 16 HB3 -0.03 0.10 0.04 -0.04 3.93 3.99 1klsA11 ASN 17 H -0.08 0.06 -0.31 -0.55 8.53 7.65 1klsA11 ASN 17 HA -0.02 0.14 0.41 -0.75 4.76 4.54 1klsA11 ASN 17 HB2 -0.04 -0.05 -0.04 -0.04 2.88 2.71 1klsA11 ASN 17 HB3 -0.02 0.08 0.10 -0.04 2.79 2.92 1klsA11 ASN 17 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 1klsA11 ASN 17 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 1klsA11 LEU 18 H -0.08 0.41 -0.56 -0.55 8.37 7.60 1klsA11 LEU 18 HA 0.04 0.16 0.73 -0.75 4.35 4.53 1klsA11 LEU 18 HB2 -0.08 0.05 -0.07 -0.04 1.64 1.50 1klsA11 LEU 18 HB3 -0.10 0.06 0.11 -0.04 1.64 1.68 1klsA11 LEU 18 HG 0.12 0.03 -0.20 -0.04 1.64 1.55 1klsA11 LEU 18 HD13 0.13 -0.01 -0.21 -0.04 0.93 0.80 1klsA11 LEU 18 HD23 0.07 -0.02 -0.22 -0.04 0.89 0.68 1klsA11 LYS 19 H -0.04 0.57 0.13 -0.55 8.42 8.54 1klsA11 LYS 19 HA 0.05 0.04 0.41 -0.75 4.32 4.07 1klsA11 LYS 19 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 1klsA11 LYS 19 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 1klsA11 LYS 19 HG2 -0.04 0.06 0.14 -0.04 1.46 1.58 1klsA11 LYS 19 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.50 1klsA11 LYS 19 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.65 1klsA11 LYS 19 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 1klsA11 LYS 19 HE2 -0.03 -0.07 -0.11 -0.04 2.99 2.74 1klsA11 LYS 19 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1klsA11 THR 20 H 0.01 0.34 -0.16 -0.55 8.28 7.91 1klsA11 THR 20 HA -0.00 0.04 0.29 -0.75 4.39 3.96 1klsA11 THR 20 HB -0.00 0.07 0.09 -0.04 4.32 4.43 1klsA11 THR 20 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.99 1klsA11 HIS 21 H 0.10 0.11 -0.69 -0.55 8.41 7.39 1klsA11 HIS 21 HA -0.03 0.05 0.34 -0.75 4.63 4.23 1klsA11 HIS 21 HB2 0.00 0.06 0.07 -0.04 3.26 3.36 1klsA11 HIS 21 HB3 0.03 0.20 0.17 -0.04 3.20 3.55 1klsA11 HIS 21 HD2 0.17 -0.02 -0.04 -0.04 6.97 7.03 1klsA11 HIS 21 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.68 1klsA11 ILE 22 H 0.13 0.48 0.01 -0.55 8.25 8.31 1klsA11 ILE 22 HA -0.09 -0.05 0.35 -0.75 4.18 3.64 1klsA11 ILE 22 HB 0.08 0.11 0.17 -0.04 1.89 2.20 1klsA11 ILE 22 HG12 0.43 -0.11 0.04 -0.04 1.49 1.82 1klsA11 ILE 22 HG13 0.30 0.10 0.09 -0.04 1.21 1.66 1klsA11 ILE 22 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 1klsA11 ILE 22 HD13 0.21 0.01 -0.02 -0.04 0.88 1.04 1klsA11 LYS 23 H -0.02 0.68 -0.16 -0.55 8.42 8.36 1klsA11 LYS 23 HA -0.04 0.04 0.34 -0.75 4.32 3.90 1klsA11 LYS 23 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.85 1klsA11 LYS 23 HB3 -0.04 0.18 0.09 -0.04 1.79 1.98 1klsA11 LYS 23 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1klsA11 LYS 23 HG3 -0.03 -0.05 -0.31 -0.04 1.46 1.02 1klsA11 LYS 23 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 1klsA11 LYS 23 HD3 -0.02 0.16 0.06 -0.04 1.68 1.83 1klsA11 LYS 23 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1klsA11 LYS 23 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1klsA11 THR 24 H -0.12 0.51 -0.22 -0.55 8.28 7.91 1klsA11 THR 24 HA -0.09 0.07 0.82 -0.75 4.39 4.43 1klsA11 THR 24 HB -0.07 -0.03 0.08 -0.04 4.32 4.25 1klsA11 THR 24 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.01 1klsA11 LYS 25 H -0.34 0.50 0.08 -0.55 8.42 8.11 1klsA11 LYS 25 HA -0.28 0.15 0.76 -0.75 4.32 4.19 1klsA11 LYS 25 HB2 -1.05 0.06 -0.05 -0.04 1.87 0.79 1klsA11 LYS 25 HB3 -0.80 -0.06 -0.02 -0.04 1.79 0.86 1klsA11 LYS 25 HG2 -0.10 -0.08 -0.02 -0.04 1.46 1.21 1klsA11 LYS 25 HG3 -0.16 0.02 -0.00 -0.04 1.46 1.27 1klsA11 LYS 25 HD2 -0.16 -0.04 -0.43 -0.04 1.69 1.01 1klsA11 LYS 25 HD3 -0.22 0.14 0.08 -0.04 1.68 1.64 1klsA11 LYS 25 HE2 0.08 -0.05 -0.03 -0.04 2.99 2.95 1klsA11 LYS 25 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1klsA11 HIS 26 H -0.34 0.38 0.12 -0.55 8.41 8.03 1klsA11 HIS 26 HA -0.24 0.20 0.85 -0.75 4.63 4.68 1klsA11 HIS 26 HB2 -0.67 -0.03 0.08 -0.04 3.26 2.60 1klsA11 HIS 26 HB3 -1.04 0.02 -0.01 -0.04 3.20 2.14 1klsA11 HIS 26 HD2 -0.09 -0.06 -0.07 -0.04 6.97 6.71 1klsA11 HIS 26 HE1 0.08 0.02 -0.12 -0.04 7.75 7.68 1klsA11 SER 27 H -0.16 0.33 0.09 -0.55 8.46 8.18 1klsA11 SER 27 HA -0.09 0.15 0.76 -0.75 4.49 4.56 1klsA11 SER 27 HB2 -0.04 0.08 -0.00 -0.04 3.95 3.94 1klsA11 SER 27 HB3 -0.07 -0.07 -0.03 -0.04 3.93 3.71 1klsA11 LYS 28 H -0.07 0.27 0.24 -0.55 8.42 8.31 1klsA11 LYS 28 HA -0.06 0.04 0.41 -0.75 4.32 3.96 1klsA11 LYS 28 HB2 -0.04 0.16 0.33 -0.04 1.87 2.28 1klsA11 LYS 28 HB3 -0.03 -0.01 0.00 -0.04 1.79 1.71 1klsA11 LYS 28 HG2 -0.02 -0.35 0.11 -0.04 1.46 1.15 1klsA11 LYS 28 HG3 -0.03 0.03 0.17 -0.04 1.46 1.59 1klsA11 LYS 28 HD2 -0.03 0.09 0.05 -0.04 1.69 1.76 1klsA11 LYS 28 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1klsA11 LYS 28 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 1klsA11 LYS 28 HE3 -0.02 -0.11 0.05 -0.04 2.99 2.87 1klsA11 GLU 29 H -0.03 0.09 0.14 -0.55 8.60 8.25 1klsA11 GLU 29 HA -0.02 0.10 0.49 -0.75 4.29 4.11 1klsA11 GLU 29 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1klsA11 GLU 29 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.99 1klsA11 GLU 29 HG2 -0.01 0.03 -0.19 -0.04 2.34 2.13 1klsA11 GLU 29 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1klsA11 LYS 30 H -0.02 0.02 -0.08 -0.55 8.42 7.79 1klsA11 LYS 30 HA -0.01 0.24 0.60 -0.75 4.32 4.40 1klsA11 LYS 30 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.86 1klsA11 LYS 30 HB3 -0.01 0.03 0.03 -0.04 1.79 1.81 1klsA11 LYS 30 HG2 -0.01 0.08 -0.14 -0.04 1.46 1.35 1klsA11 LYS 30 HG3 -0.01 -0.10 -0.20 -0.04 1.46 1.11 1klsA11 LYS 30 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1klsA11 LYS 30 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1klsA11 LYS 30 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1klsA11 LYS 30 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96