============================================================================= 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 -2.269 10.732 -7.346 -99.200 -91.000 TYR 7 0.840 -1.221 -4.426 -5.893 -99.200 -91.000 HIS 20 0.900 2.077 1.157 -0.083 -99.200 -91.000 HIS 25 0.900 0.596 -3.859 -0.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA25 LYS 1 HA 0.02 -0.03 0.21 -0.75 4.32 3.77 1xrzA25 LYS 1 HB2 -0.04 -0.09 0.14 -0.04 1.87 1.84 1xrzA25 LYS 1 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 1xrzA25 LYS 1 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1xrzA25 LYS 1 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1xrzA25 LYS 1 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1xrzA25 LYS 1 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1xrzA25 LYS 1 HE2 -0.01 0.00 0.02 -0.04 2.99 2.95 1xrzA25 LYS 1 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1xrzA25 THR 2 H -0.06 0.18 0.13 -0.55 8.28 7.98 1xrzA25 THR 2 HA 0.18 0.17 0.77 -0.75 4.39 4.75 1xrzA25 THR 2 HB -0.00 0.01 -0.06 -0.04 4.32 4.22 1xrzA25 THR 2 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 1xrzA25 TYR 3 H 0.23 0.08 0.04 -0.55 8.29 8.09 1xrzA25 TYR 3 HA -0.00 0.23 0.79 -0.75 4.56 4.83 1xrzA25 TYR 3 HB2 -0.00 -0.42 0.11 -0.04 3.06 2.70 1xrzA25 TYR 3 HB3 0.01 0.08 -0.02 -0.04 2.98 3.01 1xrzA25 TYR 3 HD2 0.00 -0.09 -0.35 -0.04 7.15 6.67 1xrzA25 TYR 3 HE2 0.00 0.06 -0.13 -0.04 6.85 6.74 1xrzA25 GLN 4 H -0.01 0.23 0.01 -0.55 8.47 8.16 1xrzA25 GLN 4 HA 0.02 0.05 0.63 -0.75 4.36 4.32 1xrzA25 GLN 4 HB2 -0.01 0.05 0.04 -0.04 2.15 2.18 1xrzA25 GLN 4 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1xrzA25 GLN 4 HG2 -0.00 -0.11 -0.17 -0.04 2.40 2.07 1xrzA25 GLN 4 HG3 -0.01 0.07 -0.05 -0.04 2.39 2.36 1xrzA25 GLN 4 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 1xrzA25 GLN 4 HE22 0.00 0.13 -0.67 -0.04 7.69 7.11 1xrzA25 CYS 5 H 0.03 0.04 0.14 -0.55 8.50 8.16 1xrzA25 CYS 5 HA 0.12 0.09 0.50 -0.75 4.58 4.54 1xrzA25 CYS 5 HB2 0.11 0.05 0.05 -0.04 2.97 3.15 1xrzA25 CYS 5 HB3 0.14 0.08 -0.11 -0.04 2.97 3.05 1xrzA25 GLN 6 H 0.10 0.11 0.12 -0.55 8.47 8.26 1xrzA25 GLN 6 HA -0.18 0.23 0.69 -0.75 4.36 4.35 1xrzA25 GLN 6 HB2 -0.10 -0.02 0.04 -0.04 2.15 2.03 1xrzA25 GLN 6 HB3 -0.44 0.01 0.07 -0.04 2.02 1.62 1xrzA25 GLN 6 HG2 -0.19 -0.01 0.06 -0.04 2.40 2.21 1xrzA25 GLN 6 HG3 -0.39 0.04 0.17 -0.04 2.39 2.17 1xrzA25 GLN 6 HE21 -0.16 0.02 0.03 -0.04 6.97 6.82 1xrzA25 GLN 6 HE22 -0.09 -0.01 -0.00 -0.04 7.69 7.54 1xrzA25 TYR 7 H -0.01 -0.13 -0.29 -0.55 8.29 7.32 1xrzA25 TYR 7 HA -0.12 0.23 0.74 -0.75 4.56 4.66 1xrzA25 TYR 7 HB2 -0.64 -0.16 0.02 -0.04 3.06 2.24 1xrzA25 TYR 7 HB3 -0.65 0.07 -0.03 -0.04 2.98 2.33 1xrzA25 TYR 7 HD2 -0.06 -0.09 -0.06 -0.04 7.15 6.91 1xrzA25 TYR 7 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1xrzA25 CYS 8 H 0.12 -0.16 0.03 -0.55 8.50 7.94 1xrzA25 CYS 8 HA 0.07 0.28 0.74 -0.75 4.58 4.91 1xrzA25 CYS 8 HB2 0.18 0.01 0.14 -0.04 2.97 3.25 1xrzA25 CYS 8 HB3 0.35 0.07 -0.05 -0.04 2.97 3.30 1xrzA25 GLU 9 H 0.08 0.19 0.07 -0.55 8.60 8.39 1xrzA25 GLU 9 HA 0.03 0.25 0.74 -0.75 4.29 4.55 1xrzA25 GLU 9 HB2 0.02 0.06 -0.09 -0.04 2.09 2.04 1xrzA25 GLU 9 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1xrzA25 GLU 9 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1xrzA25 GLU 9 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1xrzA25 ARG 11 H -0.04 0.19 0.11 -0.55 8.46 8.17 1xrzA25 ARG 11 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 1xrzA25 ARG 11 HB2 0.02 -0.04 -0.10 -0.04 1.90 1.74 1xrzA25 ARG 11 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 1xrzA25 ARG 11 HG2 -0.01 0.02 0.23 -0.04 1.67 1.87 1xrzA25 ARG 11 HG3 -0.01 0.02 0.06 -0.04 1.67 1.69 1xrzA25 ARG 11 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1xrzA25 ARG 11 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1xrzA25 SER 12 H 0.05 0.43 0.25 -0.55 8.46 8.64 1xrzA25 SER 12 HA -0.03 0.23 0.86 -0.75 4.49 4.79 1xrzA25 SER 12 HB2 0.02 0.05 0.23 -0.04 3.95 4.21 1xrzA25 SER 12 HB3 -0.02 -0.13 -0.04 -0.04 3.93 3.70 1xrzA25 ALA 13 H 0.07 0.10 0.21 -0.55 8.40 8.24 1xrzA25 ALA 13 HA 0.07 0.06 0.39 -0.75 4.34 4.10 1xrzA25 ALA 13 HB3 -0.04 0.03 0.19 -0.04 1.41 1.55 1xrzA25 ASP 14 H -0.20 0.07 -0.10 -0.55 8.40 7.61 1xrzA25 ASP 14 HA -1.12 0.34 0.79 -0.75 4.63 3.88 1xrzA25 ASP 14 HB2 -0.22 0.17 -0.10 -0.04 2.71 2.52 1xrzA25 ASP 14 HB3 -0.18 -0.18 0.05 -0.04 2.70 2.36 1xrzA25 SER 15 H -0.31 0.28 0.08 -0.55 8.46 7.96 1xrzA25 SER 15 HA 0.07 0.15 0.78 -0.75 4.49 4.74 1xrzA25 SER 15 HB2 0.13 0.06 0.19 -0.04 3.95 4.28 1xrzA25 SER 15 HB3 0.36 0.08 0.02 -0.04 3.93 4.35 1xrzA25 SER 16 H -0.07 -0.04 -0.44 -0.55 8.46 7.36 1xrzA25 SER 16 HA 0.01 0.27 0.80 -0.75 4.49 4.81 1xrzA25 SER 16 HB2 -0.03 0.10 -0.03 -0.04 3.95 3.95 1xrzA25 SER 16 HB3 -0.04 -0.10 0.10 -0.04 3.93 3.85 1xrzA25 ASN 17 H -0.04 0.09 0.06 -0.55 8.53 8.09 1xrzA25 ASN 17 HA 0.01 0.14 0.40 -0.75 4.76 4.56 1xrzA25 ASN 17 HB2 -0.00 0.11 0.05 -0.04 2.88 2.99 1xrzA25 ASN 17 HB3 -0.02 0.08 0.10 -0.04 2.79 2.90 1xrzA25 ASN 17 HD21 -0.07 -0.17 -0.38 -0.04 7.03 6.36 1xrzA25 ASN 17 HD22 -0.04 0.16 -0.02 -0.04 7.74 7.80 1xrzA25 LEU 18 H 0.02 0.03 -0.34 -0.55 8.37 7.53 1xrzA25 LEU 18 HA 0.10 0.11 0.41 -0.75 4.35 4.21 1xrzA25 LEU 18 HB2 0.09 0.07 0.07 -0.04 1.64 1.83 1xrzA25 LEU 18 HB3 0.11 -0.02 0.01 -0.04 1.64 1.69 1xrzA25 LEU 18 HG 0.18 -0.01 -0.29 -0.04 1.64 1.47 1xrzA25 LEU 18 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.92 1xrzA25 LEU 18 HD23 0.13 0.01 -0.18 -0.04 0.89 0.80 1xrzA25 LYS 19 H 0.07 0.10 -0.40 -0.55 8.42 7.64 1xrzA25 LYS 19 HA 0.11 0.05 0.40 -0.75 4.32 4.13 1xrzA25 LYS 19 HB2 0.06 0.02 0.03 -0.04 1.87 1.95 1xrzA25 LYS 19 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 1xrzA25 LYS 19 HG2 0.04 0.04 -0.02 -0.04 1.46 1.48 1xrzA25 LYS 19 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.39 1xrzA25 LYS 19 HD2 0.07 0.03 0.00 -0.04 1.69 1.75 1xrzA25 LYS 19 HD3 0.10 -0.05 0.00 -0.04 1.68 1.70 1xrzA25 LYS 19 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 1xrzA25 LYS 19 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1xrzA25 THR 20 H 0.05 0.42 -0.17 -0.55 8.28 8.03 1xrzA25 THR 20 HA 0.02 0.02 0.31 -0.75 4.39 3.98 1xrzA25 THR 20 HB 0.04 0.07 0.14 -0.04 4.32 4.53 1xrzA25 THR 20 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1xrzA25 HIS 21 H 0.13 0.57 -0.22 -0.55 8.41 8.35 1xrzA25 HIS 21 HA -0.02 -0.00 0.34 -0.75 4.63 4.19 1xrzA25 HIS 21 HB2 0.01 0.00 0.11 -0.04 3.26 3.34 1xrzA25 HIS 21 HB3 0.05 0.13 0.23 -0.04 3.20 3.56 1xrzA25 HIS 21 HD2 0.17 -0.01 -0.01 -0.04 6.97 7.07 1xrzA25 HIS 21 HE1 -0.06 0.04 -0.07 -0.04 7.75 7.61 1xrzA25 ILE 22 H 0.13 0.54 -0.09 -0.55 8.25 8.29 1xrzA25 ILE 22 HA -0.09 -0.08 0.35 -0.75 4.18 3.62 1xrzA25 ILE 22 HB 0.06 0.17 0.20 -0.04 1.89 2.28 1xrzA25 ILE 22 HG12 0.44 -0.11 0.03 -0.04 1.49 1.81 1xrzA25 ILE 22 HG13 0.36 0.13 0.13 -0.04 1.21 1.79 1xrzA25 ILE 22 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.56 1xrzA25 ILE 22 HD13 0.30 -0.03 -0.04 -0.04 0.88 1.07 1xrzA25 LYS 23 H -0.03 0.57 -0.06 -0.55 8.42 8.35 1xrzA25 LYS 23 HA -0.06 -0.07 0.38 -0.75 4.32 3.81 1xrzA25 LYS 23 HB2 -0.03 0.17 0.14 -0.04 1.87 2.11 1xrzA25 LYS 23 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.71 1xrzA25 LYS 23 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 1xrzA25 LYS 23 HG3 -0.00 0.23 -0.01 -0.04 1.46 1.63 1xrzA25 LYS 23 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1xrzA25 LYS 23 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1xrzA25 LYS 23 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xrzA25 LYS 23 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 1xrzA25 THR 24 H -0.10 0.44 -0.22 -0.55 8.28 7.85 1xrzA25 THR 24 HA -0.07 0.12 0.74 -0.75 4.39 4.42 1xrzA25 THR 24 HB -0.06 -0.03 0.01 -0.04 4.32 4.20 1xrzA25 THR 24 HG23 -0.03 0.00 -0.04 -0.04 1.22 1.11 1xrzA25 LYS 25 H -0.30 0.66 0.20 -0.55 8.42 8.42 1xrzA25 LYS 25 HA -0.21 0.11 0.60 -0.75 4.32 4.06 1xrzA25 LYS 25 HB2 -1.01 -0.03 -0.05 -0.04 1.87 0.74 1xrzA25 LYS 25 HB3 -0.43 -0.04 0.03 -0.04 1.79 1.31 1xrzA25 LYS 25 HG2 -0.22 0.10 0.09 -0.04 1.46 1.39 1xrzA25 LYS 25 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.32 1xrzA25 LYS 25 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.57 1xrzA25 LYS 25 HD3 -0.10 0.07 -0.16 -0.04 1.68 1.44 1xrzA25 LYS 25 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1xrzA25 LYS 25 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1xrzA25 HIS 26 H -0.27 0.43 0.05 -0.55 8.41 8.08 1xrzA25 HIS 26 HA -0.10 0.20 0.81 -0.75 4.63 4.79 1xrzA25 HIS 26 HB2 -0.30 0.04 0.10 -0.04 3.26 3.06 1xrzA25 HIS 26 HB3 -0.29 0.01 -0.06 -0.04 3.20 2.82 1xrzA25 HIS 26 HD2 -0.10 -0.06 -0.04 -0.04 6.97 6.73 1xrzA25 HIS 26 HE1 0.09 0.01 -0.12 -0.04 7.75 7.69 1xrzA25 SER 27 H -0.09 0.40 0.02 -0.55 8.46 8.24 1xrzA25 SER 27 HA -0.07 0.07 0.32 -0.75 4.49 4.06 1xrzA25 SER 27 HB2 -0.04 0.09 -0.20 -0.04 3.95 3.76 1xrzA25 SER 27 HB3 -0.04 -0.07 0.19 -0.04 3.93 3.96 1xrzA25 LYS 28 H -0.12 0.03 -0.79 -0.55 8.42 6.98 1xrzA25 LYS 28 HA -0.05 0.14 0.75 -0.75 4.32 4.41 1xrzA25 LYS 28 HB2 -0.07 -0.01 -0.03 -0.04 1.87 1.72 1xrzA25 LYS 28 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 1xrzA25 LYS 28 HG2 -0.02 0.25 -0.21 -0.04 1.46 1.44 1xrzA25 LYS 28 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1xrzA25 LYS 28 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 1xrzA25 LYS 28 HD3 -0.02 0.12 0.08 -0.04 1.68 1.82 1xrzA25 LYS 28 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1xrzA25 LYS 28 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.96 1xrzA25 GLU 29 H -0.09 0.16 -0.39 -0.55 8.60 7.73 1xrzA25 GLU 29 HA -0.12 -0.02 0.25 -0.75 4.29 3.65 1xrzA25 GLU 29 HB2 -0.02 -0.07 -0.01 -0.04 2.09 1.95 1xrzA25 GLU 29 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.91 1xrzA25 GLU 29 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.25 1xrzA25 GLU 29 HG3 -0.05 0.04 -0.06 -0.04 2.34 2.23 1xrzA25 LYS 30 H -0.01 -0.02 -0.33 -0.55 8.42 7.51 1xrzA25 LYS 30 HA 0.08 0.18 0.62 -0.75 4.32 4.44 1xrzA25 LYS 30 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 1xrzA25 LYS 30 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 1xrzA25 LYS 30 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1xrzA25 LYS 30 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.33 1xrzA25 LYS 30 HD2 0.00 0.07 -0.05 -0.04 1.69 1.67 1xrzA25 LYS 30 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1xrzA25 LYS 30 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xrzA25 LYS 30 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89