============================================================================= 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 -1.788 10.119 -7.553 -99.200 -91.000 TYR 7 0.840 -0.870 -5.100 -5.737 -99.200 -91.000 HIS 20 0.900 2.108 1.001 0.086 -99.200 -91.000 HIS 25 0.900 0.612 -3.977 -0.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA14 LYS 1 HA -0.06 -0.07 0.23 -0.75 4.32 3.66 1xrzA14 LYS 1 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1xrzA14 LYS 1 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1xrzA14 LYS 1 HG2 -0.17 0.04 -0.17 -0.04 1.46 1.12 1xrzA14 LYS 1 HG3 -0.11 -0.01 -0.01 -0.04 1.46 1.30 1xrzA14 LYS 1 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 1xrzA14 LYS 1 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 1xrzA14 LYS 1 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 1xrzA14 LYS 1 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1xrzA14 THR 2 H -0.06 0.06 0.11 -0.55 8.28 7.84 1xrzA14 THR 2 HA 0.16 0.21 0.93 -0.75 4.39 4.93 1xrzA14 THR 2 HB 0.05 0.05 0.17 -0.04 4.32 4.55 1xrzA14 THR 2 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1xrzA14 TYR 3 H 0.26 0.52 0.25 -0.55 8.29 8.77 1xrzA14 TYR 3 HA -0.01 0.18 0.76 -0.75 4.56 4.73 1xrzA14 TYR 3 HB2 -0.02 -0.06 -0.07 -0.04 3.06 2.87 1xrzA14 TYR 3 HB3 -0.02 0.00 -0.02 -0.04 2.98 2.91 1xrzA14 TYR 3 HD2 -0.01 0.00 -0.30 -0.04 7.15 6.80 1xrzA14 TYR 3 HE2 -0.01 0.20 -0.16 -0.04 6.85 6.85 1xrzA14 GLN 4 H 0.07 0.22 0.13 -0.55 8.47 8.35 1xrzA14 GLN 4 HA 0.03 0.10 0.92 -0.75 4.36 4.65 1xrzA14 GLN 4 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 1xrzA14 GLN 4 HB3 0.02 0.17 -0.01 -0.04 2.02 2.16 1xrzA14 GLN 4 HG2 0.01 0.02 -0.12 -0.04 2.40 2.26 1xrzA14 GLN 4 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1xrzA14 GLN 4 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.76 1xrzA14 GLN 4 HE22 0.00 0.03 -0.13 -0.04 7.69 7.55 1xrzA14 CYS 5 H 0.01 0.09 0.14 -0.55 8.50 8.20 1xrzA14 CYS 5 HA 0.03 0.02 0.36 -0.75 4.58 4.23 1xrzA14 CYS 5 HB2 0.06 0.07 0.10 -0.04 2.97 3.15 1xrzA14 CYS 5 HB3 0.09 0.15 -0.09 -0.04 2.97 3.08 1xrzA14 GLN 6 H -0.12 0.05 0.19 -0.55 8.47 8.05 1xrzA14 GLN 6 HA 0.01 0.25 0.73 -0.75 4.36 4.59 1xrzA14 GLN 6 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 1xrzA14 GLN 6 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1xrzA14 GLN 6 HG2 -0.32 -0.09 0.11 -0.04 2.40 2.06 1xrzA14 GLN 6 HG3 -0.96 0.03 -0.09 -0.04 2.39 1.32 1xrzA14 GLN 6 HE21 -0.18 -0.05 0.00 -0.04 6.97 6.71 1xrzA14 GLN 6 HE22 -0.11 0.01 -0.00 -0.04 7.69 7.55 1xrzA14 TYR 7 H -0.03 -0.18 -0.00 -0.55 8.29 7.52 1xrzA14 TYR 7 HA -0.11 0.23 0.83 -0.75 4.56 4.75 1xrzA14 TYR 7 HB2 -0.65 -0.11 0.10 -0.04 3.06 2.36 1xrzA14 TYR 7 HB3 -0.49 0.07 0.01 -0.04 2.98 2.53 1xrzA14 TYR 7 HD2 -0.14 0.14 -0.22 -0.04 7.15 6.89 1xrzA14 TYR 7 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 1xrzA14 CYS 8 H 0.07 -0.16 0.02 -0.55 8.50 7.88 1xrzA14 CYS 8 HA 0.07 0.28 0.75 -0.75 4.58 4.93 1xrzA14 CYS 8 HB2 0.17 -0.00 0.15 -0.04 2.97 3.25 1xrzA14 CYS 8 HB3 0.33 0.05 -0.03 -0.04 2.97 3.28 1xrzA14 GLU 9 H 0.08 0.18 0.06 -0.55 8.60 8.37 1xrzA14 GLU 9 HA 0.03 0.27 0.66 -0.75 4.29 4.49 1xrzA14 GLU 9 HB2 0.03 0.04 -0.05 -0.04 2.09 2.08 1xrzA14 GLU 9 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1xrzA14 GLU 9 HG2 0.01 -0.01 0.07 -0.04 2.34 2.38 1xrzA14 GLU 9 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 1xrzA14 ARG 11 H -0.07 0.19 0.17 -0.55 8.46 8.19 1xrzA14 ARG 11 HA -0.00 -0.00 0.44 -0.75 4.34 4.03 1xrzA14 ARG 11 HB2 0.02 0.09 0.10 -0.04 1.90 2.06 1xrzA14 ARG 11 HB3 -0.00 -0.07 -0.01 -0.04 1.80 1.68 1xrzA14 ARG 11 HG2 -0.02 -0.03 0.17 -0.04 1.67 1.75 1xrzA14 ARG 11 HG3 -0.00 -0.02 -0.14 -0.04 1.67 1.47 1xrzA14 ARG 11 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1xrzA14 ARG 11 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1xrzA14 SER 12 H 0.06 0.48 0.27 -0.55 8.46 8.72 1xrzA14 SER 12 HA -0.01 0.19 0.77 -0.75 4.49 4.69 1xrzA14 SER 12 HB2 -0.04 0.14 -0.02 -0.04 3.95 3.99 1xrzA14 SER 12 HB3 -0.05 -0.23 0.04 -0.04 3.93 3.65 1xrzA14 ALA 13 H 0.00 0.05 0.19 -0.55 8.40 8.10 1xrzA14 ALA 13 HA 0.12 0.27 0.81 -0.75 4.34 4.79 1xrzA14 ALA 13 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 1xrzA14 ASP 14 H -0.08 -0.12 0.10 -0.55 8.40 7.75 1xrzA14 ASP 14 HA -0.24 0.33 0.77 -0.75 4.63 4.74 1xrzA14 ASP 14 HB2 -0.06 0.17 -0.04 -0.04 2.71 2.73 1xrzA14 ASP 14 HB3 -0.11 -0.07 0.05 -0.04 2.70 2.52 1xrzA14 SER 15 H -0.43 0.16 0.15 -0.55 8.46 7.79 1xrzA14 SER 15 HA -0.63 0.21 0.67 -0.75 4.49 3.99 1xrzA14 SER 15 HB2 -0.33 0.12 0.04 -0.04 3.95 3.74 1xrzA14 SER 15 HB3 -0.17 -0.03 0.13 -0.04 3.93 3.82 1xrzA14 SER 16 H -0.16 0.13 0.13 -0.55 8.46 8.01 1xrzA14 SER 16 HA -0.06 0.12 0.42 -0.75 4.49 4.21 1xrzA14 SER 16 HB2 -0.06 0.08 0.14 -0.04 3.95 4.07 1xrzA14 SER 16 HB3 -0.07 -0.04 0.11 -0.04 3.93 3.89 1xrzA14 ASN 17 H -0.11 0.04 -0.27 -0.55 8.53 7.65 1xrzA14 ASN 17 HA -0.03 0.10 0.28 -0.75 4.76 4.36 1xrzA14 ASN 17 HB2 -0.09 -0.08 -0.07 -0.04 2.88 2.59 1xrzA14 ASN 17 HB3 -0.04 0.09 0.03 -0.04 2.79 2.83 1xrzA14 ASN 17 HD21 -0.02 0.05 0.02 -0.04 7.03 7.04 1xrzA14 ASN 17 HD22 -0.03 0.06 0.00 -0.04 7.74 7.73 1xrzA14 LEU 18 H -0.11 0.25 -0.82 -0.55 8.37 7.14 1xrzA14 LEU 18 HA 0.01 0.11 0.58 -0.75 4.35 4.31 1xrzA14 LEU 18 HB2 -0.06 0.05 -0.01 -0.04 1.64 1.57 1xrzA14 LEU 18 HB3 -0.07 0.12 0.11 -0.04 1.64 1.77 1xrzA14 LEU 18 HG 0.03 -0.06 -0.24 -0.04 1.64 1.34 1xrzA14 LEU 18 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.74 1xrzA14 LEU 18 HD23 0.06 0.03 -0.39 -0.04 0.89 0.55 1xrzA14 LYS 19 H -0.05 0.52 0.09 -0.55 8.42 8.42 1xrzA14 LYS 19 HA -0.02 0.00 0.43 -0.75 4.32 3.98 1xrzA14 LYS 19 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1xrzA14 LYS 19 HB3 -0.03 0.05 0.17 -0.04 1.79 1.93 1xrzA14 LYS 19 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 1xrzA14 LYS 19 HG3 -0.02 0.00 -0.12 -0.04 1.46 1.29 1xrzA14 LYS 19 HD2 -0.06 -0.06 0.09 -0.04 1.69 1.62 1xrzA14 LYS 19 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 1xrzA14 LYS 19 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xrzA14 LYS 19 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1xrzA14 THR 20 H -0.01 0.59 -0.12 -0.55 8.28 8.18 1xrzA14 THR 20 HA -0.01 0.04 0.30 -0.75 4.39 3.96 1xrzA14 THR 20 HB 0.00 0.03 -0.09 -0.04 4.32 4.22 1xrzA14 THR 20 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 1xrzA14 HIS 21 H 0.08 0.25 -0.41 -0.55 8.41 7.78 1xrzA14 HIS 21 HA -0.03 0.01 0.34 -0.75 4.63 4.21 1xrzA14 HIS 21 HB2 -0.02 0.02 0.13 -0.04 3.26 3.36 1xrzA14 HIS 21 HB3 -0.01 0.15 0.24 -0.04 3.20 3.53 1xrzA14 HIS 21 HD2 0.06 -0.03 -0.01 -0.04 6.97 6.95 1xrzA14 HIS 21 HE1 -0.08 0.03 -0.06 -0.04 7.75 7.60 1xrzA14 ILE 22 H 0.03 0.52 -0.16 -0.55 8.25 8.10 1xrzA14 ILE 22 HA -0.09 -0.05 0.45 -0.75 4.18 3.73 1xrzA14 ILE 22 HB -0.04 0.19 0.24 -0.04 1.89 2.23 1xrzA14 ILE 22 HG12 0.09 -0.13 0.08 -0.04 1.49 1.50 1xrzA14 ILE 22 HG13 0.17 0.19 0.12 -0.04 1.21 1.66 1xrzA14 ILE 22 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1xrzA14 ILE 22 HD13 -0.23 -0.04 0.02 -0.04 0.88 0.60 1xrzA14 LYS 23 H -0.02 0.65 0.02 -0.55 8.42 8.50 1xrzA14 LYS 23 HA 0.02 -0.05 0.35 -0.75 4.32 3.88 1xrzA14 LYS 23 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.87 1xrzA14 LYS 23 HB3 -0.01 0.10 0.09 -0.04 1.79 1.92 1xrzA14 LYS 23 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1xrzA14 LYS 23 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 1xrzA14 LYS 23 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 1xrzA14 LYS 23 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1xrzA14 LYS 23 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1xrzA14 LYS 23 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1xrzA14 THR 24 H -0.09 0.21 -0.88 -0.55 8.28 6.96 1xrzA14 THR 24 HA -0.04 0.14 0.88 -0.75 4.39 4.62 1xrzA14 THR 24 HB -0.07 0.02 0.09 -0.04 4.32 4.33 1xrzA14 THR 24 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 1xrzA14 LYS 25 H -0.25 0.61 0.30 -0.55 8.42 8.53 1xrzA14 LYS 25 HA -0.13 0.13 0.70 -0.75 4.32 4.26 1xrzA14 LYS 25 HB2 -0.62 0.01 0.08 -0.04 1.87 1.31 1xrzA14 LYS 25 HB3 -0.27 -0.05 0.10 -0.04 1.79 1.53 1xrzA14 LYS 25 HG2 -0.08 0.02 -0.02 -0.04 1.46 1.34 1xrzA14 LYS 25 HG3 -0.11 -0.02 -0.05 -0.04 1.46 1.24 1xrzA14 LYS 25 HD2 0.17 -0.03 0.01 -0.04 1.69 1.80 1xrzA14 LYS 25 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1xrzA14 LYS 25 HE2 0.08 -0.03 -0.00 -0.04 2.99 3.00 1xrzA14 LYS 25 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1xrzA14 HIS 26 H -0.11 0.47 0.19 -0.55 8.41 8.42 1xrzA14 HIS 26 HA 0.01 0.16 0.90 -0.75 4.63 4.95 1xrzA14 HIS 26 HB2 0.12 0.04 0.18 -0.04 3.26 3.56 1xrzA14 HIS 26 HB3 0.20 -0.02 -0.01 -0.04 3.20 3.32 1xrzA14 HIS 26 HD2 -0.07 -0.07 0.02 -0.04 6.97 6.80 1xrzA14 HIS 26 HE1 0.12 0.01 -0.08 -0.04 7.75 7.75 1xrzA14 SER 27 H 0.08 0.32 0.12 -0.55 8.46 8.44 1xrzA14 SER 27 HA 0.05 0.08 0.82 -0.75 4.49 4.68 1xrzA14 SER 27 HB2 0.05 0.07 0.03 -0.04 3.95 4.06 1xrzA14 SER 27 HB3 0.12 -0.07 -0.03 -0.04 3.93 3.91 1xrzA14 LYS 28 H 0.02 0.09 0.16 -0.55 8.42 8.14 1xrzA14 LYS 28 HA 0.00 0.27 0.71 -0.75 4.32 4.55 1xrzA14 LYS 28 HB2 0.00 -0.05 0.01 -0.04 1.87 1.79 1xrzA14 LYS 28 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 1xrzA14 LYS 28 HG2 -0.00 0.14 -0.24 -0.04 1.46 1.32 1xrzA14 LYS 28 HG3 0.01 0.03 -0.19 -0.04 1.46 1.27 1xrzA14 LYS 28 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1xrzA14 LYS 28 HD3 0.00 0.04 -0.07 -0.04 1.68 1.61 1xrzA14 LYS 28 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.85 1xrzA14 LYS 28 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1xrzA14 GLU 29 H 0.00 0.19 0.03 -0.55 8.60 8.28 1xrzA14 GLU 29 HA 0.00 0.22 0.79 -0.75 4.29 4.55 1xrzA14 GLU 29 HB2 0.00 0.00 0.15 -0.04 2.09 2.20 1xrzA14 GLU 29 HB3 0.00 0.00 0.19 -0.04 1.99 2.15 1xrzA14 GLU 29 HG2 0.00 0.00 0.00 -0.04 2.34 2.30 1xrzA14 GLU 29 HG3 0.00 0.03 -0.04 -0.04 2.34 2.30 1xrzA14 LYS 30 H 0.00 0.22 -0.56 -0.55 8.42 7.53 1xrzA14 LYS 30 HA -0.00 0.04 0.08 -0.75 4.32 3.69 1xrzA14 LYS 30 HB2 0.00 0.03 -0.07 -0.04 1.87 1.79 1xrzA14 LYS 30 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 1xrzA14 LYS 30 HG2 -0.00 0.00 -0.00 -0.04 1.46 1.42 1xrzA14 LYS 30 HG3 0.00 0.05 -0.05 -0.04 1.46 1.43 1xrzA14 LYS 30 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1xrzA14 LYS 30 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1xrzA14 LYS 30 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1xrzA14 LYS 30 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95