============================================================================= 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 -2.686 10.549 -7.788 -99.200 -91.000 TYR 7 0.840 -0.965 -5.308 -5.138 -99.200 -91.000 HIS 20 0.900 2.099 1.047 0.004 -99.200 -91.000 HIS 25 0.900 0.586 -3.900 -0.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA16 LYS 1 HA -0.04 -0.06 0.17 -0.75 4.32 3.64 1xrzA16 LYS 1 HB2 -0.14 -0.11 0.16 -0.04 1.87 1.74 1xrzA16 LYS 1 HB3 -0.08 -0.03 0.08 -0.04 1.79 1.72 1xrzA16 LYS 1 HG2 -0.17 -0.06 -0.02 -0.04 1.46 1.17 1xrzA16 LYS 1 HG3 -0.58 0.17 -0.24 -0.04 1.46 0.76 1xrzA16 LYS 1 HD2 -0.22 0.01 0.04 -0.04 1.69 1.48 1xrzA16 LYS 1 HD3 -0.13 -0.04 0.02 -0.04 1.68 1.49 1xrzA16 LYS 1 HE2 -0.16 -0.03 0.00 -0.04 2.99 2.77 1xrzA16 LYS 1 HE3 -0.17 -0.05 -0.02 -0.04 2.99 2.71 1xrzA16 THR 2 H -0.13 0.05 0.13 -0.55 8.28 7.77 1xrzA16 THR 2 HA 0.11 0.25 0.88 -0.75 4.39 4.87 1xrzA16 THR 2 HB -0.04 -0.05 0.00 -0.04 4.32 4.19 1xrzA16 THR 2 HG23 0.04 0.02 0.08 -0.04 1.22 1.32 1xrzA16 TYR 3 H 0.20 0.49 0.23 -0.55 8.29 8.67 1xrzA16 TYR 3 HA -0.00 0.17 0.76 -0.75 4.56 4.73 1xrzA16 TYR 3 HB2 -0.00 -0.11 -0.26 -0.04 3.06 2.64 1xrzA16 TYR 3 HB3 0.00 0.02 -0.09 -0.04 2.98 2.87 1xrzA16 TYR 3 HD2 0.00 0.01 -0.25 -0.04 7.15 6.87 1xrzA16 TYR 3 HE2 0.00 0.16 -0.04 -0.04 6.85 6.93 1xrzA16 GLN 4 H 0.07 0.22 0.14 -0.55 8.47 8.35 1xrzA16 GLN 4 HA 0.03 0.10 0.91 -0.75 4.36 4.65 1xrzA16 GLN 4 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.07 1xrzA16 GLN 4 HB3 0.01 0.17 -0.01 -0.04 2.02 2.15 1xrzA16 GLN 4 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 1xrzA16 GLN 4 HG3 0.00 0.03 -0.04 -0.04 2.39 2.34 1xrzA16 GLN 4 HE21 0.02 0.31 0.08 -0.04 6.97 7.34 1xrzA16 GLN 4 HE22 0.03 0.01 0.19 -0.04 7.69 7.88 1xrzA16 CYS 5 H 0.04 0.08 0.15 -0.55 8.50 8.22 1xrzA16 CYS 5 HA 0.11 0.08 0.46 -0.75 4.58 4.47 1xrzA16 CYS 5 HB2 0.11 0.06 0.07 -0.04 2.97 3.17 1xrzA16 CYS 5 HB3 0.13 0.11 -0.03 -0.04 2.97 3.13 1xrzA16 GLN 6 H 0.07 0.10 0.13 -0.55 8.47 8.22 1xrzA16 GLN 6 HA -0.11 0.25 0.72 -0.75 4.36 4.46 1xrzA16 GLN 6 HB2 -0.26 0.05 0.16 -0.04 2.15 2.06 1xrzA16 GLN 6 HB3 -0.09 0.02 0.01 -0.04 2.02 1.92 1xrzA16 GLN 6 HG2 -0.02 -0.10 0.04 -0.04 2.40 2.28 1xrzA16 GLN 6 HG3 -0.81 0.05 -0.15 -0.04 2.39 1.44 1xrzA16 GLN 6 HE21 -0.24 0.02 -0.03 -0.04 6.97 6.68 1xrzA16 GLN 6 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 1xrzA16 TYR 7 H 0.01 -0.09 -0.20 -0.55 8.29 7.46 1xrzA16 TYR 7 HA -0.14 0.22 0.76 -0.75 4.56 4.64 1xrzA16 TYR 7 HB2 -0.72 -0.16 0.05 -0.04 3.06 2.18 1xrzA16 TYR 7 HB3 -0.91 0.08 -0.04 -0.04 2.98 2.07 1xrzA16 TYR 7 HD2 -0.07 -0.06 -0.02 -0.04 7.15 6.96 1xrzA16 TYR 7 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1xrzA16 CYS 8 H 0.11 -0.12 0.06 -0.55 8.50 8.00 1xrzA16 CYS 8 HA 0.07 0.27 0.73 -0.75 4.58 4.90 1xrzA16 CYS 8 HB2 0.18 0.01 0.15 -0.04 2.97 3.27 1xrzA16 CYS 8 HB3 0.34 0.08 -0.02 -0.04 2.97 3.32 1xrzA16 GLU 9 H 0.09 0.20 0.07 -0.55 8.60 8.41 1xrzA16 GLU 9 HA 0.03 0.26 0.72 -0.75 4.29 4.55 1xrzA16 GLU 9 HB2 0.03 0.05 -0.05 -0.04 2.09 2.08 1xrzA16 GLU 9 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 1xrzA16 GLU 9 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1xrzA16 GLU 9 HG3 0.01 -0.01 0.07 -0.04 2.34 2.38 1xrzA16 ARG 11 H -0.04 0.16 0.15 -0.55 8.46 8.18 1xrzA16 ARG 11 HA 0.01 0.05 0.49 -0.75 4.34 4.15 1xrzA16 ARG 11 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 1xrzA16 ARG 11 HB3 0.01 -0.04 0.02 -0.04 1.80 1.74 1xrzA16 ARG 11 HG2 -0.01 -0.03 0.20 -0.04 1.67 1.80 1xrzA16 ARG 11 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1xrzA16 ARG 11 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.08 1xrzA16 ARG 11 HD3 -0.00 -0.03 -0.95 -0.04 3.22 2.19 1xrzA16 SER 12 H 0.06 0.65 0.28 -0.55 8.46 8.90 1xrzA16 SER 12 HA 0.01 0.18 0.78 -0.75 4.49 4.71 1xrzA16 SER 12 HB2 0.02 0.04 -0.09 -0.04 3.95 3.88 1xrzA16 SER 12 HB3 -0.01 -0.15 0.16 -0.04 3.93 3.89 1xrzA16 ALA 13 H 0.01 0.04 0.21 -0.55 8.40 8.11 1xrzA16 ALA 13 HA 0.12 0.24 0.79 -0.75 4.34 4.74 1xrzA16 ALA 13 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1xrzA16 ASP 14 H -0.07 -0.04 0.18 -0.55 8.40 7.92 1xrzA16 ASP 14 HA -0.58 0.32 0.78 -0.75 4.63 4.41 1xrzA16 ASP 14 HB2 -0.09 0.14 -0.09 -0.04 2.71 2.63 1xrzA16 ASP 14 HB3 -0.11 -0.12 0.02 -0.04 2.70 2.46 1xrzA16 SER 15 H -0.53 0.28 0.12 -0.55 8.46 7.77 1xrzA16 SER 15 HA -0.17 0.10 0.36 -0.75 4.49 4.03 1xrzA16 SER 15 HB2 -0.20 0.11 0.10 -0.04 3.95 3.91 1xrzA16 SER 15 HB3 -0.13 -0.01 0.11 -0.04 3.93 3.86 1xrzA16 SER 16 H -0.12 0.13 -0.09 -0.55 8.46 7.83 1xrzA16 SER 16 HA -0.03 0.09 0.31 -0.75 4.49 4.11 1xrzA16 SER 16 HB2 -0.05 0.05 0.09 -0.04 3.95 4.01 1xrzA16 SER 16 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 1xrzA16 ASN 17 H -0.05 0.10 -0.44 -0.55 8.53 7.59 1xrzA16 ASN 17 HA 0.00 0.10 0.48 -0.75 4.76 4.59 1xrzA16 ASN 17 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.91 1xrzA16 ASN 17 HB3 -0.02 0.00 0.15 -0.04 2.79 2.87 1xrzA16 ASN 17 HD21 -0.00 0.07 0.01 -0.04 7.03 7.07 1xrzA16 ASN 17 HD22 -0.01 -0.09 0.06 -0.04 7.74 7.66 1xrzA16 LEU 18 H -0.02 0.31 -0.03 -0.55 8.37 8.09 1xrzA16 LEU 18 HA 0.07 0.01 0.33 -0.75 4.35 4.01 1xrzA16 LEU 18 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 1xrzA16 LEU 18 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 1xrzA16 LEU 18 HG 0.15 -0.07 -0.14 -0.04 1.64 1.54 1xrzA16 LEU 18 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.67 1xrzA16 LEU 18 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 1xrzA16 LYS 19 H 0.03 0.65 -0.28 -0.55 8.42 8.27 1xrzA16 LYS 19 HA 0.08 -0.01 0.40 -0.75 4.32 4.04 1xrzA16 LYS 19 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 1xrzA16 LYS 19 HB3 0.01 0.15 0.08 -0.04 1.79 1.99 1xrzA16 LYS 19 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.35 1xrzA16 LYS 19 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.38 1xrzA16 LYS 19 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 1xrzA16 LYS 19 HD3 0.02 -0.00 -0.56 -0.04 1.68 1.09 1xrzA16 LYS 19 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1xrzA16 LYS 19 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1xrzA16 THR 20 H 0.03 0.43 -0.09 -0.55 8.28 8.11 1xrzA16 THR 20 HA 0.01 -0.03 0.34 -0.75 4.39 3.97 1xrzA16 THR 20 HB 0.03 0.12 0.21 -0.04 4.32 4.65 1xrzA16 THR 20 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1xrzA16 HIS 21 H 0.13 0.59 -0.25 -0.55 8.41 8.34 1xrzA16 HIS 21 HA -0.03 -0.00 0.35 -0.75 4.63 4.20 1xrzA16 HIS 21 HB2 0.00 -0.03 0.05 -0.04 3.26 3.25 1xrzA16 HIS 21 HB3 0.03 0.13 0.19 -0.04 3.20 3.51 1xrzA16 HIS 21 HD2 0.15 -0.01 0.00 -0.04 6.97 7.07 1xrzA16 HIS 21 HE1 -0.04 0.03 -0.07 -0.04 7.75 7.63 1xrzA16 ILE 22 H 0.15 0.66 0.03 -0.55 8.25 8.53 1xrzA16 ILE 22 HA -0.03 -0.07 0.37 -0.75 4.18 3.70 1xrzA16 ILE 22 HB 0.12 0.13 0.21 -0.04 1.89 2.32 1xrzA16 ILE 22 HG12 0.49 -0.12 0.04 -0.04 1.49 1.86 1xrzA16 ILE 22 HG13 0.37 0.15 0.12 -0.04 1.21 1.81 1xrzA16 ILE 22 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.95 1xrzA16 ILE 22 HD13 0.19 -0.03 -0.05 -0.04 0.88 0.96 1xrzA16 LYS 23 H 0.01 0.58 -0.07 -0.55 8.42 8.38 1xrzA16 LYS 23 HA -0.02 -0.05 0.21 -0.75 4.32 3.71 1xrzA16 LYS 23 HB2 -0.02 0.22 0.10 -0.04 1.87 2.13 1xrzA16 LYS 23 HB3 -0.02 -0.12 -0.03 -0.04 1.79 1.59 1xrzA16 LYS 23 HG2 0.02 0.16 -0.01 -0.04 1.46 1.59 1xrzA16 LYS 23 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1xrzA16 LYS 23 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1xrzA16 LYS 23 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1xrzA16 LYS 23 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1xrzA16 LYS 23 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1xrzA16 THR 24 H -0.10 0.41 -0.26 -0.55 8.28 7.78 1xrzA16 THR 24 HA -0.07 0.12 0.85 -0.75 4.39 4.53 1xrzA16 THR 24 HB -0.07 0.04 0.08 -0.04 4.32 4.32 1xrzA16 THR 24 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.14 1xrzA16 LYS 25 H -0.29 0.60 0.21 -0.55 8.42 8.39 1xrzA16 LYS 25 HA -0.23 0.08 0.62 -0.75 4.32 4.03 1xrzA16 LYS 25 HB2 -1.04 -0.02 -0.03 -0.04 1.87 0.74 1xrzA16 LYS 25 HB3 -0.52 -0.07 0.04 -0.04 1.79 1.20 1xrzA16 LYS 25 HG2 -0.22 0.05 0.10 -0.04 1.46 1.35 1xrzA16 LYS 25 HG3 -0.14 -0.11 0.02 -0.04 1.46 1.19 1xrzA16 LYS 25 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.56 1xrzA16 LYS 25 HD3 -0.11 0.07 -0.04 -0.04 1.68 1.56 1xrzA16 LYS 25 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.89 1xrzA16 LYS 25 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.94 1xrzA16 HIS 26 H -0.29 0.44 0.09 -0.55 8.41 8.11 1xrzA16 HIS 26 HA -0.20 0.15 0.86 -0.75 4.63 4.69 1xrzA16 HIS 26 HB2 -0.41 -0.01 0.10 -0.04 3.26 2.90 1xrzA16 HIS 26 HB3 -0.79 -0.02 -0.03 -0.04 3.20 2.32 1xrzA16 HIS 26 HD2 0.02 -0.06 -0.04 -0.04 6.97 6.84 1xrzA16 HIS 26 HE1 0.07 0.00 -0.10 -0.04 7.75 7.68 1xrzA16 SER 27 H -0.12 0.38 0.04 -0.55 8.46 8.21 1xrzA16 SER 27 HA -0.09 0.14 0.69 -0.75 4.49 4.48 1xrzA16 SER 27 HB2 -0.05 0.01 -0.10 -0.04 3.95 3.77 1xrzA16 SER 27 HB3 -0.04 -0.09 0.08 -0.04 3.93 3.84 1xrzA16 LYS 28 H -0.04 0.06 0.09 -0.55 8.42 7.97 1xrzA16 LYS 28 HA -0.04 0.13 0.85 -0.75 4.32 4.51 1xrzA16 LYS 28 HB2 -0.03 -0.01 0.04 -0.04 1.87 1.83 1xrzA16 LYS 28 HB3 -0.02 -0.07 0.20 -0.04 1.79 1.86 1xrzA16 LYS 28 HG2 -0.02 0.21 -0.11 -0.04 1.46 1.50 1xrzA16 LYS 28 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1xrzA16 LYS 28 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1xrzA16 LYS 28 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1xrzA16 LYS 28 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1xrzA16 LYS 28 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1xrzA16 GLU 29 H -0.04 0.19 0.17 -0.55 8.60 8.38 1xrzA16 GLU 29 HA -0.02 -0.09 0.28 -0.75 4.29 3.71 1xrzA16 GLU 29 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 1xrzA16 GLU 29 HB3 -0.02 0.04 -0.06 -0.04 1.99 1.91 1xrzA16 GLU 29 HG2 -0.02 -0.04 -0.10 -0.04 2.34 2.14 1xrzA16 GLU 29 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 1xrzA16 LYS 30 H -0.01 0.01 0.06 -0.55 8.42 7.93 1xrzA16 LYS 30 HA -0.01 0.26 0.62 -0.75 4.32 4.44 1xrzA16 LYS 30 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1xrzA16 LYS 30 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 1xrzA16 LYS 30 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.35 1xrzA16 LYS 30 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 1xrzA16 LYS 30 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 1xrzA16 LYS 30 HD3 -0.01 0.26 -0.26 -0.04 1.68 1.63 1xrzA16 LYS 30 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 1xrzA16 LYS 30 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93