============================================================================= 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 -1.722 10.467 -6.863 -99.200 -91.000 TYR 7 0.840 -0.975 -5.414 -5.062 -99.200 -91.000 HIS 20 0.900 2.100 1.145 -0.185 -99.200 -91.000 HIS 25 0.900 0.582 -3.874 -0.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA4 LYS 1 HA 0.01 -0.04 0.21 -0.75 4.32 3.75 1xrzA4 LYS 1 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 1xrzA4 LYS 1 HB3 -0.00 -0.11 0.10 -0.04 1.79 1.74 1xrzA4 LYS 1 HG2 0.02 0.02 -0.35 -0.04 1.46 1.11 1xrzA4 LYS 1 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 1xrzA4 LYS 1 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 1xrzA4 LYS 1 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1xrzA4 LYS 1 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 1xrzA4 LYS 1 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1xrzA4 THR 2 H -0.01 0.13 0.09 -0.55 8.28 7.94 1xrzA4 THR 2 HA 0.16 0.22 0.84 -0.75 4.39 4.85 1xrzA4 THR 2 HB 0.05 0.02 -0.12 -0.04 4.32 4.23 1xrzA4 THR 2 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.05 1xrzA4 TYR 3 H 0.27 0.62 0.16 -0.55 8.29 8.80 1xrzA4 TYR 3 HA -0.00 0.16 0.71 -0.75 4.56 4.67 1xrzA4 TYR 3 HB2 -0.01 -0.14 -0.02 -0.04 3.06 2.86 1xrzA4 TYR 3 HB3 0.00 -0.02 -0.02 -0.04 2.98 2.90 1xrzA4 TYR 3 HD2 0.00 0.03 -0.22 -0.04 7.15 6.92 1xrzA4 TYR 3 HE2 0.00 0.03 -0.17 -0.04 6.85 6.67 1xrzA4 GLN 4 H -0.00 0.29 0.02 -0.55 8.47 8.23 1xrzA4 GLN 4 HA 0.03 0.02 0.80 -0.75 4.36 4.45 1xrzA4 GLN 4 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.07 1xrzA4 GLN 4 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1xrzA4 GLN 4 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 1xrzA4 GLN 4 HG3 0.00 0.20 -0.13 -0.04 2.39 2.42 1xrzA4 GLN 4 HE21 0.02 -0.21 -0.00 -0.04 6.97 6.73 1xrzA4 GLN 4 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 1xrzA4 CYS 5 H 0.04 0.08 0.19 -0.55 8.50 8.25 1xrzA4 CYS 5 HA 0.12 0.02 0.32 -0.75 4.58 4.28 1xrzA4 CYS 5 HB2 0.10 0.06 0.13 -0.04 2.97 3.22 1xrzA4 CYS 5 HB3 0.13 0.09 -0.06 -0.04 2.97 3.09 1xrzA4 GLN 6 H 0.09 0.08 0.13 -0.55 8.47 8.22 1xrzA4 GLN 6 HA -0.11 0.27 0.74 -0.75 4.36 4.50 1xrzA4 GLN 6 HB2 -0.25 0.04 0.18 -0.04 2.15 2.08 1xrzA4 GLN 6 HB3 -0.08 0.03 0.05 -0.04 2.02 1.97 1xrzA4 GLN 6 HG2 0.02 -0.09 0.05 -0.04 2.40 2.34 1xrzA4 GLN 6 HG3 -0.67 0.04 -0.15 -0.04 2.39 1.56 1xrzA4 GLN 6 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 1xrzA4 GLN 6 HE22 0.04 0.01 -0.01 -0.04 7.69 7.68 1xrzA4 TYR 7 H 0.02 -0.07 -0.29 -0.55 8.29 7.40 1xrzA4 TYR 7 HA -0.16 0.21 0.78 -0.75 4.56 4.64 1xrzA4 TYR 7 HB2 -0.79 -0.16 0.05 -0.04 3.06 2.11 1xrzA4 TYR 7 HB3 -1.03 0.09 -0.05 -0.04 2.98 1.95 1xrzA4 TYR 7 HD2 -0.09 -0.05 -0.02 -0.04 7.15 6.95 1xrzA4 TYR 7 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1xrzA4 CYS 8 H 0.11 -0.12 0.03 -0.55 8.50 7.98 1xrzA4 CYS 8 HA 0.08 0.27 0.72 -0.75 4.58 4.89 1xrzA4 CYS 8 HB2 0.18 0.01 0.15 -0.04 2.97 3.27 1xrzA4 CYS 8 HB3 0.37 0.08 -0.02 -0.04 2.97 3.35 1xrzA4 GLU 9 H 0.09 0.18 0.07 -0.55 8.60 8.39 1xrzA4 GLU 9 HA 0.03 0.26 0.67 -0.75 4.29 4.50 1xrzA4 GLU 9 HB2 0.03 0.03 -0.05 -0.04 2.09 2.06 1xrzA4 GLU 9 HB3 0.03 0.01 0.11 -0.04 1.99 2.11 1xrzA4 GLU 9 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1xrzA4 GLU 9 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1xrzA4 ARG 11 H -0.03 0.14 0.05 -0.55 8.46 8.07 1xrzA4 ARG 11 HA 0.02 0.01 0.27 -0.75 4.34 3.89 1xrzA4 ARG 11 HB2 0.00 -0.00 0.17 -0.04 1.90 2.03 1xrzA4 ARG 11 HB3 0.02 -0.00 -0.03 -0.04 1.80 1.75 1xrzA4 ARG 11 HG2 0.02 -0.04 -0.14 -0.04 1.67 1.46 1xrzA4 ARG 11 HG3 0.01 -0.01 -0.70 -0.04 1.67 0.93 1xrzA4 ARG 11 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1xrzA4 ARG 11 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 1xrzA4 SER 12 H 0.05 0.56 0.32 -0.55 8.46 8.85 1xrzA4 SER 12 HA -0.03 0.20 0.81 -0.75 4.49 4.72 1xrzA4 SER 12 HB2 -0.02 0.11 0.17 -0.04 3.95 4.17 1xrzA4 SER 12 HB3 -0.09 -0.19 0.21 -0.04 3.93 3.82 1xrzA4 ALA 13 H -0.12 0.07 0.22 -0.55 8.40 8.02 1xrzA4 ALA 13 HA 0.09 0.25 0.86 -0.75 4.34 4.79 1xrzA4 ALA 13 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1xrzA4 ASP 14 H -0.43 -0.02 0.14 -0.55 8.40 7.54 1xrzA4 ASP 14 HA -0.70 0.28 0.80 -0.75 4.63 4.26 1xrzA4 ASP 14 HB2 -0.20 0.16 -0.09 -0.04 2.71 2.54 1xrzA4 ASP 14 HB3 -0.20 -0.05 0.04 -0.04 2.70 2.45 1xrzA4 SER 15 H -0.18 0.17 0.15 -0.55 8.46 8.06 1xrzA4 SER 15 HA 0.11 0.20 0.68 -0.75 4.49 4.73 1xrzA4 SER 15 HB2 0.11 0.08 0.00 -0.04 3.95 4.10 1xrzA4 SER 15 HB3 0.24 0.11 0.05 -0.04 3.93 4.29 1xrzA4 SER 16 H -0.02 0.15 0.14 -0.55 8.46 8.18 1xrzA4 SER 16 HA 0.01 0.12 0.36 -0.75 4.49 4.23 1xrzA4 SER 16 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1xrzA4 SER 16 HB3 -0.00 0.11 0.06 -0.04 3.93 4.05 1xrzA4 ASN 17 H -0.05 -0.02 -0.48 -0.55 8.53 7.44 1xrzA4 ASN 17 HA 0.00 0.10 0.36 -0.75 4.76 4.47 1xrzA4 ASN 17 HB2 -0.09 -0.05 -0.05 -0.04 2.88 2.65 1xrzA4 ASN 17 HB3 -0.03 0.08 -0.03 -0.04 2.79 2.76 1xrzA4 ASN 17 HD21 -0.05 0.07 -0.01 -0.04 7.03 7.00 1xrzA4 ASN 17 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.62 1xrzA4 LEU 18 H -0.02 0.20 -0.19 -0.55 8.37 7.82 1xrzA4 LEU 18 HA 0.08 -0.00 0.39 -0.75 4.35 4.06 1xrzA4 LEU 18 HB2 0.08 0.11 0.19 -0.04 1.64 1.97 1xrzA4 LEU 18 HB3 0.12 0.06 0.11 -0.04 1.64 1.88 1xrzA4 LEU 18 HG 0.17 -0.07 -0.07 -0.04 1.64 1.63 1xrzA4 LEU 18 HD13 0.03 -0.01 0.03 -0.04 0.93 0.95 1xrzA4 LEU 18 HD23 0.14 0.01 -0.26 -0.04 0.89 0.74 1xrzA4 LYS 19 H 0.07 0.54 -0.35 -0.55 8.42 8.12 1xrzA4 LYS 19 HA 0.10 0.01 0.45 -0.75 4.32 4.13 1xrzA4 LYS 19 HB2 0.04 0.12 0.12 -0.04 1.87 2.12 1xrzA4 LYS 19 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 1xrzA4 LYS 19 HG2 0.07 -0.03 -0.05 -0.04 1.46 1.41 1xrzA4 LYS 19 HG3 0.06 0.14 -0.18 -0.04 1.46 1.43 1xrzA4 LYS 19 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 1xrzA4 LYS 19 HD3 0.05 0.02 -0.03 -0.04 1.68 1.67 1xrzA4 LYS 19 HE2 0.04 0.04 -0.05 -0.04 2.99 2.97 1xrzA4 LYS 19 HE3 0.06 -0.00 -0.10 -0.04 2.99 2.90 1xrzA4 THR 20 H 0.04 0.53 0.03 -0.55 8.28 8.33 1xrzA4 THR 20 HA 0.02 -0.00 0.34 -0.75 4.39 4.00 1xrzA4 THR 20 HB 0.03 0.08 0.18 -0.04 4.32 4.57 1xrzA4 THR 20 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1xrzA4 HIS 21 H 0.13 0.59 -0.30 -0.55 8.41 8.28 1xrzA4 HIS 21 HA -0.03 0.01 0.39 -0.75 4.63 4.26 1xrzA4 HIS 21 HB2 0.01 -0.03 0.06 -0.04 3.26 3.25 1xrzA4 HIS 21 HB3 0.04 0.15 0.21 -0.04 3.20 3.56 1xrzA4 HIS 21 HD2 0.16 0.00 0.04 -0.04 6.97 7.13 1xrzA4 HIS 21 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.66 1xrzA4 ILE 22 H 0.15 0.61 0.07 -0.55 8.25 8.54 1xrzA4 ILE 22 HA -0.05 -0.07 0.43 -0.75 4.18 3.74 1xrzA4 ILE 22 HB 0.13 0.15 0.24 -0.04 1.89 2.37 1xrzA4 ILE 22 HG12 0.49 -0.12 0.07 -0.04 1.49 1.89 1xrzA4 ILE 22 HG13 0.38 0.15 0.18 -0.04 1.21 1.89 1xrzA4 ILE 22 HG23 0.19 -0.01 -0.08 -0.04 0.93 0.99 1xrzA4 ILE 22 HD13 0.21 -0.03 -0.01 -0.04 0.88 1.01 1xrzA4 LYS 23 H -0.00 0.63 -0.14 -0.55 8.42 8.35 1xrzA4 LYS 23 HA -0.03 -0.05 0.39 -0.75 4.32 3.87 1xrzA4 LYS 23 HB2 -0.01 0.19 0.09 -0.04 1.87 2.10 1xrzA4 LYS 23 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1xrzA4 LYS 23 HG2 0.03 0.08 0.00 -0.04 1.46 1.52 1xrzA4 LYS 23 HG3 0.01 -0.07 -0.09 -0.04 1.46 1.28 1xrzA4 LYS 23 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1xrzA4 LYS 23 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1xrzA4 LYS 23 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1xrzA4 LYS 23 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1xrzA4 THR 24 H -0.13 0.38 -0.43 -0.55 8.28 7.55 1xrzA4 THR 24 HA -0.08 0.15 0.83 -0.75 4.39 4.54 1xrzA4 THR 24 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 1xrzA4 THR 24 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.09 1xrzA4 LYS 25 H -0.35 0.59 0.23 -0.55 8.42 8.34 1xrzA4 LYS 25 HA -0.25 0.12 0.60 -0.75 4.32 4.02 1xrzA4 LYS 25 HB2 -1.11 -0.04 -0.01 -0.04 1.87 0.67 1xrzA4 LYS 25 HB3 -0.53 -0.05 0.05 -0.04 1.79 1.22 1xrzA4 LYS 25 HG2 -0.25 0.04 0.05 -0.04 1.46 1.26 1xrzA4 LYS 25 HG3 -0.12 -0.10 0.00 -0.04 1.46 1.20 1xrzA4 LYS 25 HD2 -0.12 0.10 -0.08 -0.04 1.69 1.55 1xrzA4 LYS 25 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.52 1xrzA4 LYS 25 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1xrzA4 LYS 25 HE3 -0.09 0.02 0.03 -0.04 2.99 2.91 1xrzA4 HIS 26 H -0.33 0.39 0.06 -0.55 8.41 7.99 1xrzA4 HIS 26 HA -0.23 0.19 0.87 -0.75 4.63 4.71 1xrzA4 HIS 26 HB2 -0.47 -0.00 0.17 -0.04 3.26 2.92 1xrzA4 HIS 26 HB3 -0.98 -0.03 -0.02 -0.04 3.20 2.13 1xrzA4 HIS 26 HD2 0.00 -0.07 -0.01 -0.04 6.97 6.85 1xrzA4 HIS 26 HE1 0.07 0.01 -0.11 -0.04 7.75 7.67 1xrzA4 SER 27 H -0.14 0.38 0.11 -0.55 8.46 8.27 1xrzA4 SER 27 HA -0.08 -0.15 0.30 -0.75 4.49 3.80 1xrzA4 SER 27 HB2 -0.06 -0.07 0.14 -0.04 3.95 3.92 1xrzA4 SER 27 HB3 -0.07 0.12 0.02 -0.04 3.93 3.96 1xrzA4 LYS 28 H -0.09 -0.08 0.05 -0.55 8.42 7.75 1xrzA4 LYS 28 HA -0.03 -0.08 0.36 -0.75 4.32 3.81 1xrzA4 LYS 28 HB2 -0.03 0.34 -0.11 -0.04 1.87 2.03 1xrzA4 LYS 28 HB3 -0.02 -0.29 0.17 -0.04 1.79 1.61 1xrzA4 LYS 28 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1xrzA4 LYS 28 HG3 -0.02 -0.06 -0.17 -0.04 1.46 1.17 1xrzA4 LYS 28 HD2 -0.01 0.09 -0.09 -0.04 1.69 1.64 1xrzA4 LYS 28 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1xrzA4 LYS 28 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1xrzA4 LYS 28 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xrzA4 GLU 29 H -0.02 -0.13 0.19 -0.55 8.60 8.10 1xrzA4 GLU 29 HA -0.02 0.29 0.84 -0.75 4.29 4.63 1xrzA4 GLU 29 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1xrzA4 GLU 29 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.94 1xrzA4 GLU 29 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.16 1xrzA4 GLU 29 HG3 -0.01 0.06 0.06 -0.04 2.34 2.42 1xrzA4 LYS 30 H -0.01 -0.15 0.10 -0.55 8.42 7.80 1xrzA4 LYS 30 HA -0.01 0.26 0.63 -0.75 4.32 4.45 1xrzA4 LYS 30 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1xrzA4 LYS 30 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1xrzA4 LYS 30 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.42 1xrzA4 LYS 30 HG3 -0.01 0.09 -0.08 -0.04 1.46 1.42 1xrzA4 LYS 30 HD2 -0.01 -0.15 -0.17 -0.04 1.69 1.32 1xrzA4 LYS 30 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1xrzA4 LYS 30 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1xrzA4 LYS 30 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93