============================================================================= 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 -2.720 10.359 -7.520 -99.200 -91.000 TYR 7 0.840 -1.105 -4.400 -6.079 -99.200 -91.000 HIS 20 0.900 1.987 0.696 -0.447 -99.200 -91.000 HIS 25 0.900 0.420 -4.250 -1.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA27 LYS 1 HA -0.03 -0.08 0.20 -0.75 4.32 3.65 1xrzA27 LYS 1 HB2 -0.06 -0.02 -0.02 -0.04 1.87 1.73 1xrzA27 LYS 1 HB3 -0.12 0.03 0.05 -0.04 1.79 1.70 1xrzA27 LYS 1 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1xrzA27 LYS 1 HG3 -0.06 -0.00 0.02 -0.04 1.46 1.38 1xrzA27 LYS 1 HD2 -0.06 0.00 0.05 -0.04 1.69 1.64 1xrzA27 LYS 1 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 1xrzA27 LYS 1 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1xrzA27 LYS 1 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1xrzA27 THR 2 H -0.08 0.11 0.13 -0.55 8.28 7.89 1xrzA27 THR 2 HA 0.11 0.15 0.81 -0.75 4.39 4.71 1xrzA27 THR 2 HB 0.06 0.09 0.22 -0.04 4.32 4.64 1xrzA27 THR 2 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1xrzA27 TYR 3 H 0.23 0.63 0.31 -0.55 8.29 8.91 1xrzA27 TYR 3 HA 0.00 0.20 0.80 -0.75 4.56 4.80 1xrzA27 TYR 3 HB2 0.00 -0.20 -0.13 -0.04 3.06 2.69 1xrzA27 TYR 3 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 1xrzA27 TYR 3 HD2 0.01 -0.03 -0.22 -0.04 7.15 6.86 1xrzA27 TYR 3 HE2 0.01 0.05 -0.15 -0.04 6.85 6.71 1xrzA27 GLN 4 H 0.12 0.21 0.17 -0.55 8.47 8.42 1xrzA27 GLN 4 HA 0.04 0.13 0.86 -0.75 4.36 4.64 1xrzA27 GLN 4 HB2 0.02 0.00 -0.11 -0.04 2.15 2.02 1xrzA27 GLN 4 HB3 0.03 0.07 -0.00 -0.04 2.02 2.08 1xrzA27 GLN 4 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 1xrzA27 GLN 4 HG3 0.03 -0.04 0.17 -0.04 2.39 2.51 1xrzA27 GLN 4 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 1xrzA27 GLN 4 HE22 0.01 -0.02 -0.15 -0.04 7.69 7.49 1xrzA27 CYS 5 H 0.05 0.09 0.15 -0.55 8.50 8.24 1xrzA27 CYS 5 HA 0.13 0.13 0.67 -0.75 4.58 4.75 1xrzA27 CYS 5 HB2 0.05 0.07 0.03 -0.04 2.97 3.08 1xrzA27 CYS 5 HB3 0.15 0.05 -0.07 -0.04 2.97 3.07 1xrzA27 GLN 6 H 0.25 0.13 0.12 -0.55 8.47 8.42 1xrzA27 GLN 6 HA -0.01 0.26 0.75 -0.75 4.36 4.60 1xrzA27 GLN 6 HB2 0.04 0.01 -0.01 -0.04 2.15 2.15 1xrzA27 GLN 6 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1xrzA27 GLN 6 HG2 -0.21 0.02 0.17 -0.04 2.40 2.34 1xrzA27 GLN 6 HG3 -0.06 0.03 0.07 -0.04 2.39 2.39 1xrzA27 GLN 6 HE21 -0.15 0.01 0.04 -0.04 6.97 6.84 1xrzA27 GLN 6 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.63 1xrzA27 TYR 7 H 0.17 -0.09 -0.27 -0.55 8.29 7.55 1xrzA27 TYR 7 HA -0.12 0.21 0.78 -0.75 4.56 4.68 1xrzA27 TYR 7 HB2 -0.56 -0.13 0.05 -0.04 3.06 2.38 1xrzA27 TYR 7 HB3 -0.98 0.07 -0.01 -0.04 2.98 2.02 1xrzA27 TYR 7 HD2 -0.16 -0.12 -0.10 -0.04 7.15 6.73 1xrzA27 TYR 7 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1xrzA27 CYS 8 H 0.26 -0.15 0.03 -0.55 8.50 8.09 1xrzA27 CYS 8 HA 0.14 0.27 0.72 -0.75 4.58 4.96 1xrzA27 CYS 8 HB2 0.18 -0.00 0.15 -0.04 2.97 3.26 1xrzA27 CYS 8 HB3 0.48 0.08 -0.06 -0.04 2.97 3.43 1xrzA27 GLU 9 H 0.10 0.20 0.07 -0.55 8.60 8.42 1xrzA27 GLU 9 HA 0.05 0.26 0.74 -0.75 4.29 4.58 1xrzA27 GLU 9 HB2 0.04 0.04 -0.05 -0.04 2.09 2.08 1xrzA27 GLU 9 HB3 0.04 0.02 0.12 -0.04 1.99 2.12 1xrzA27 GLU 9 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1xrzA27 GLU 9 HG3 0.02 -0.01 0.07 -0.04 2.34 2.39 1xrzA27 ARG 11 H -0.04 0.15 0.13 -0.55 8.46 8.14 1xrzA27 ARG 11 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1xrzA27 ARG 11 HB2 0.00 -0.02 0.03 -0.04 1.90 1.88 1xrzA27 ARG 11 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.80 1xrzA27 ARG 11 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 1xrzA27 ARG 11 HG3 0.02 0.08 0.06 -0.04 1.67 1.79 1xrzA27 ARG 11 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.11 1xrzA27 ARG 11 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1xrzA27 SER 12 H 0.07 0.65 0.26 -0.55 8.46 8.88 1xrzA27 SER 12 HA 0.01 0.21 0.72 -0.75 4.49 4.66 1xrzA27 SER 12 HB2 0.03 0.03 -0.09 -0.04 3.95 3.88 1xrzA27 SER 12 HB3 -0.03 -0.30 0.08 -0.04 3.93 3.64 1xrzA27 ALA 13 H 0.01 0.08 0.16 -0.55 8.40 8.10 1xrzA27 ALA 13 HA 0.16 0.28 0.91 -0.75 4.34 4.93 1xrzA27 ALA 13 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 1xrzA27 ASP 14 H -0.09 -0.15 -0.01 -0.55 8.40 7.60 1xrzA27 ASP 14 HA -0.12 0.37 0.90 -0.75 4.63 5.03 1xrzA27 ASP 14 HB2 -0.05 0.16 -0.10 -0.04 2.71 2.69 1xrzA27 ASP 14 HB3 -0.09 -0.33 0.16 -0.04 2.70 2.40 1xrzA27 SER 15 H -0.21 -0.08 0.09 -0.55 8.46 7.72 1xrzA27 SER 15 HA -0.28 0.06 0.32 -0.75 4.49 3.84 1xrzA27 SER 15 HB2 -0.54 0.22 0.37 -0.04 3.95 3.97 1xrzA27 SER 15 HB3 -0.21 -0.02 0.03 -0.04 3.93 3.69 1xrzA27 SER 16 H -0.12 0.27 -0.07 -0.55 8.46 8.00 1xrzA27 SER 16 HA -0.04 0.14 0.39 -0.75 4.49 4.23 1xrzA27 SER 16 HB2 -0.04 -0.05 0.09 -0.04 3.95 3.90 1xrzA27 SER 16 HB3 -0.03 0.10 0.04 -0.04 3.93 4.00 1xrzA27 ASN 17 H -0.06 -0.03 -0.17 -0.55 8.53 7.72 1xrzA27 ASN 17 HA -0.00 0.16 0.39 -0.75 4.76 4.56 1xrzA27 ASN 17 HB2 -0.04 -0.22 0.08 -0.04 2.88 2.66 1xrzA27 ASN 17 HB3 -0.01 0.14 0.02 -0.04 2.79 2.90 1xrzA27 ASN 17 HD21 -0.01 0.08 -0.01 -0.04 7.03 7.05 1xrzA27 ASN 17 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1xrzA27 LEU 18 H -0.04 -0.07 -0.38 -0.55 8.37 7.34 1xrzA27 LEU 18 HA 0.05 0.07 0.33 -0.75 4.35 4.04 1xrzA27 LEU 18 HB2 -0.02 -0.14 0.04 -0.04 1.64 1.47 1xrzA27 LEU 18 HB3 0.01 0.17 0.09 -0.04 1.64 1.86 1xrzA27 LEU 18 HG 0.13 -0.03 -0.10 -0.04 1.64 1.60 1xrzA27 LEU 18 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.64 1xrzA27 LEU 18 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 1xrzA27 LYS 19 H 0.01 0.45 -0.17 -0.55 8.42 8.15 1xrzA27 LYS 19 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1xrzA27 LYS 19 HB2 -0.00 0.10 0.15 -0.04 1.87 2.08 1xrzA27 LYS 19 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 1xrzA27 LYS 19 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1xrzA27 LYS 19 HG3 -0.00 0.10 0.04 -0.04 1.46 1.55 1xrzA27 LYS 19 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1xrzA27 LYS 19 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1xrzA27 LYS 19 HE2 -0.03 -0.09 -0.19 -0.04 2.99 2.64 1xrzA27 LYS 19 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xrzA27 THR 20 H 0.01 0.44 -0.11 -0.55 8.28 8.07 1xrzA27 THR 20 HA -0.01 0.01 0.34 -0.75 4.39 3.98 1xrzA27 THR 20 HB 0.02 0.07 0.16 -0.04 4.32 4.53 1xrzA27 THR 20 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.12 1xrzA27 HIS 21 H 0.10 0.57 -0.24 -0.55 8.41 8.29 1xrzA27 HIS 21 HA -0.03 0.04 0.24 -0.75 4.63 4.13 1xrzA27 HIS 21 HB2 -0.01 -0.03 0.03 -0.04 3.26 3.22 1xrzA27 HIS 21 HB3 0.01 0.10 0.20 -0.04 3.20 3.46 1xrzA27 HIS 21 HD2 0.10 -0.00 0.00 -0.04 6.97 7.02 1xrzA27 HIS 21 HE1 -0.09 0.02 -0.10 -0.04 7.75 7.54 1xrzA27 ILE 22 H 0.04 0.54 -0.08 -0.55 8.25 8.21 1xrzA27 ILE 22 HA -0.23 -0.10 0.33 -0.75 4.18 3.43 1xrzA27 ILE 22 HB -0.10 0.18 0.22 -0.04 1.89 2.16 1xrzA27 ILE 22 HG12 -0.18 -0.10 0.04 -0.04 1.49 1.21 1xrzA27 ILE 22 HG13 0.16 0.18 0.13 -0.04 1.21 1.65 1xrzA27 ILE 22 HG23 -0.43 -0.01 -0.08 -0.04 0.93 0.37 1xrzA27 ILE 22 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 1xrzA27 LYS 23 H -0.08 0.54 -0.10 -0.55 8.42 8.22 1xrzA27 LYS 23 HA -0.07 -0.05 0.39 -0.75 4.32 3.83 1xrzA27 LYS 23 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 1xrzA27 LYS 23 HB3 -0.04 0.14 0.14 -0.04 1.79 1.99 1xrzA27 LYS 23 HG2 -0.04 0.05 -0.10 -0.04 1.46 1.33 1xrzA27 LYS 23 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.39 1xrzA27 LYS 23 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1xrzA27 LYS 23 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1xrzA27 LYS 23 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1xrzA27 LYS 23 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1xrzA27 THR 24 H -0.09 0.55 -0.15 -0.55 8.28 8.04 1xrzA27 THR 24 HA -0.07 0.17 0.62 -0.75 4.39 4.36 1xrzA27 THR 24 HB -0.04 -0.03 0.08 -0.04 4.32 4.28 1xrzA27 THR 24 HG23 -0.04 -0.05 0.07 -0.04 1.22 1.17 1xrzA27 LYS 25 H -0.20 0.09 -0.10 -0.55 8.42 7.65 1xrzA27 LYS 25 HA -0.19 0.06 0.71 -0.75 4.32 4.14 1xrzA27 LYS 25 HB2 -0.94 -0.05 -0.28 -0.04 1.87 0.55 1xrzA27 LYS 25 HB3 -0.45 -0.13 -0.03 -0.04 1.79 1.13 1xrzA27 LYS 25 HG2 -0.12 0.16 -0.59 -0.04 1.46 0.87 1xrzA27 LYS 25 HG3 0.04 -0.22 -0.09 -0.04 1.46 1.14 1xrzA27 LYS 25 HD2 0.06 -0.12 0.00 -0.04 1.69 1.60 1xrzA27 LYS 25 HD3 -0.07 0.05 0.15 -0.04 1.68 1.78 1xrzA27 LYS 25 HE2 0.07 -0.10 -0.02 -0.04 2.99 2.90 1xrzA27 LYS 25 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1xrzA27 HIS 26 H -0.23 0.42 0.29 -0.55 8.41 8.35 1xrzA27 HIS 26 HA -0.08 0.14 0.83 -0.75 4.63 4.76 1xrzA27 HIS 26 HB2 -0.33 0.06 0.16 -0.04 3.26 3.10 1xrzA27 HIS 26 HB3 -0.17 -0.01 0.01 -0.04 3.20 2.99 1xrzA27 HIS 26 HD2 -0.39 -0.03 -0.06 -0.04 6.97 6.45 1xrzA27 HIS 26 HE1 0.12 0.02 -0.19 -0.04 7.75 7.66 1xrzA27 SER 27 H -0.08 0.36 0.16 -0.55 8.46 8.36 1xrzA27 SER 27 HA -0.02 0.12 0.82 -0.75 4.49 4.65 1xrzA27 SER 27 HB2 -0.03 -0.03 0.21 -0.04 3.95 4.05 1xrzA27 SER 27 HB3 -0.05 -0.07 0.01 -0.04 3.93 3.78 1xrzA27 LYS 28 H -0.04 0.13 -0.45 -0.55 8.42 7.50 1xrzA27 LYS 28 HA -0.03 -0.06 0.23 -0.75 4.32 3.70 1xrzA27 LYS 28 HB2 -0.03 0.04 0.16 -0.04 1.87 2.00 1xrzA27 LYS 28 HB3 -0.04 0.19 0.23 -0.04 1.79 2.13 1xrzA27 LYS 28 HG2 -0.03 -0.08 -0.17 -0.04 1.46 1.14 1xrzA27 LYS 28 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 1xrzA27 LYS 28 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 1xrzA27 LYS 28 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.64 1xrzA27 LYS 28 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 1xrzA27 LYS 28 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1xrzA27 GLU 29 H -0.03 -0.01 0.01 -0.55 8.60 8.02 1xrzA27 GLU 29 HA -0.06 0.47 0.70 -0.75 4.29 4.65 1xrzA27 GLU 29 HB2 -0.05 0.05 -0.16 -0.04 2.09 1.90 1xrzA27 GLU 29 HB3 -0.03 -0.17 0.10 -0.04 1.99 1.85 1xrzA27 GLU 29 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1xrzA27 GLU 29 HG3 -0.03 0.00 -0.21 -0.04 2.34 2.06 1xrzA27 LYS 30 H -0.02 0.03 0.07 -0.55 8.42 7.94 1xrzA27 LYS 30 HA -0.01 0.05 0.16 -0.75 4.32 3.76 1xrzA27 LYS 30 HB2 -0.02 -0.01 -0.02 -0.04 1.87 1.78 1xrzA27 LYS 30 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1xrzA27 LYS 30 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1xrzA27 LYS 30 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 1xrzA27 LYS 30 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1xrzA27 LYS 30 HD3 -0.02 -0.02 0.11 -0.04 1.68 1.71 1xrzA27 LYS 30 HE2 -0.02 0.04 0.06 -0.04 2.99 3.03 1xrzA27 LYS 30 HE3 -0.02 -0.16 0.08 -0.04 2.99 2.85