============================================================================= 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 -3.903 10.408 -8.029 -99.200 -91.000 TYR 7 0.840 -0.379 -4.569 -5.620 -99.200 -91.000 HIS 20 0.900 2.105 0.956 -0.061 -99.200 -91.000 HIS 25 0.900 0.499 -3.936 -0.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA29 LYS 1 HA -0.09 -0.03 0.22 -0.75 4.32 3.66 1xrzA29 LYS 1 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 1xrzA29 LYS 1 HB3 -0.08 -0.12 0.11 -0.04 1.79 1.65 1xrzA29 LYS 1 HG2 -0.06 0.01 -0.27 -0.04 1.46 1.10 1xrzA29 LYS 1 HG3 -0.04 0.00 -0.02 -0.04 1.46 1.36 1xrzA29 LYS 1 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.52 1xrzA29 LYS 1 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 1xrzA29 LYS 1 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 1xrzA29 LYS 1 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.91 1xrzA29 THR 2 H -0.16 0.14 0.11 -0.55 8.28 7.82 1xrzA29 THR 2 HA -0.21 0.19 0.81 -0.75 4.39 4.43 1xrzA29 THR 2 HB -0.06 -0.00 -0.05 -0.04 4.32 4.17 1xrzA29 THR 2 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1xrzA29 TYR 3 H 0.05 0.06 0.18 -0.55 8.29 8.03 1xrzA29 TYR 3 HA 0.01 0.22 0.89 -0.75 4.56 4.92 1xrzA29 TYR 3 HB2 0.01 -0.20 0.04 -0.04 3.06 2.87 1xrzA29 TYR 3 HB3 0.01 0.10 -0.00 -0.04 2.98 3.05 1xrzA29 TYR 3 HD2 0.01 0.03 -0.15 -0.04 7.15 6.99 1xrzA29 TYR 3 HE2 0.01 0.04 -0.06 -0.04 6.85 6.79 1xrzA29 GLN 4 H 0.10 0.23 0.13 -0.55 8.47 8.39 1xrzA29 GLN 4 HA 0.04 0.06 0.88 -0.75 4.36 4.59 1xrzA29 GLN 4 HB2 0.03 -0.09 0.15 -0.04 2.15 2.20 1xrzA29 GLN 4 HB3 0.02 0.02 -0.07 -0.04 2.02 1.94 1xrzA29 GLN 4 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 1xrzA29 GLN 4 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 1xrzA29 GLN 4 HE21 0.03 -0.12 0.02 -0.04 6.97 6.86 1xrzA29 GLN 4 HE22 0.03 0.18 0.04 -0.04 7.69 7.90 1xrzA29 CYS 5 H 0.05 0.03 0.13 -0.55 8.50 8.17 1xrzA29 CYS 5 HA 0.14 0.10 0.59 -0.75 4.58 4.65 1xrzA29 CYS 5 HB2 0.11 0.06 0.04 -0.04 2.97 3.14 1xrzA29 CYS 5 HB3 0.17 0.12 -0.17 -0.04 2.97 3.05 1xrzA29 GLN 6 H 0.24 0.08 0.18 -0.55 8.47 8.42 1xrzA29 GLN 6 HA 0.03 0.22 0.64 -0.75 4.36 4.50 1xrzA29 GLN 6 HB2 0.09 0.03 0.04 -0.04 2.15 2.28 1xrzA29 GLN 6 HB3 0.23 -0.06 0.09 -0.04 2.02 2.25 1xrzA29 GLN 6 HG2 -0.21 0.01 0.04 -0.04 2.40 2.20 1xrzA29 GLN 6 HG3 -0.05 0.04 0.11 -0.04 2.39 2.45 1xrzA29 GLN 6 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.03 1xrzA29 GLN 6 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.72 1xrzA29 TYR 7 H 0.22 -0.17 -0.09 -0.55 8.29 7.70 1xrzA29 TYR 7 HA -0.15 0.23 0.83 -0.75 4.56 4.72 1xrzA29 TYR 7 HB2 -0.76 -0.14 0.11 -0.04 3.06 2.23 1xrzA29 TYR 7 HB3 -0.91 0.06 -0.01 -0.04 2.98 2.08 1xrzA29 TYR 7 HD2 -0.12 -0.11 -0.09 -0.04 7.15 6.80 1xrzA29 TYR 7 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.75 1xrzA29 CYS 8 H 0.15 -0.17 0.04 -0.55 8.50 7.97 1xrzA29 CYS 8 HA 0.08 0.28 0.72 -0.75 4.58 4.90 1xrzA29 CYS 8 HB2 0.17 0.03 0.14 -0.04 2.97 3.27 1xrzA29 CYS 8 HB3 0.36 0.05 -0.04 -0.04 2.97 3.30 1xrzA29 GLU 9 H 0.09 0.20 0.07 -0.55 8.60 8.41 1xrzA29 GLU 9 HA 0.05 0.24 0.75 -0.75 4.29 4.57 1xrzA29 GLU 9 HB2 0.03 0.08 -0.09 -0.04 2.09 2.07 1xrzA29 GLU 9 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1xrzA29 GLU 9 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1xrzA29 GLU 9 HG3 0.02 -0.00 0.07 -0.04 2.34 2.38 1xrzA29 ARG 11 H -0.05 0.21 0.11 -0.55 8.46 8.17 1xrzA29 ARG 11 HA 0.00 -0.06 0.32 -0.75 4.34 3.85 1xrzA29 ARG 11 HB2 -0.01 0.01 0.02 -0.04 1.90 1.88 1xrzA29 ARG 11 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 1xrzA29 ARG 11 HG2 0.00 -0.04 -0.10 -0.04 1.67 1.49 1xrzA29 ARG 11 HG3 -0.00 0.02 -0.08 -0.04 1.67 1.57 1xrzA29 ARG 11 HD2 0.02 -0.13 -0.45 -0.04 3.22 2.62 1xrzA29 ARG 11 HD3 0.01 -0.00 -0.19 -0.04 3.22 2.99 1xrzA29 SER 12 H 0.03 0.47 0.27 -0.55 8.46 8.69 1xrzA29 SER 12 HA -0.01 0.23 0.90 -0.75 4.49 4.86 1xrzA29 SER 12 HB2 0.04 0.09 0.17 -0.04 3.95 4.21 1xrzA29 SER 12 HB3 0.02 -0.13 -0.04 -0.04 3.93 3.74 1xrzA29 ALA 13 H 0.11 0.28 0.30 -0.55 8.40 8.55 1xrzA29 ALA 13 HA 0.16 -0.13 0.46 -0.75 4.34 4.08 1xrzA29 ALA 13 HB3 0.05 0.04 0.21 -0.04 1.41 1.68 1xrzA29 ASP 14 H 0.06 0.02 -0.15 -0.55 8.40 7.79 1xrzA29 ASP 14 HA -0.04 0.29 0.80 -0.75 4.63 4.92 1xrzA29 ASP 14 HB2 0.01 0.18 -0.10 -0.04 2.71 2.75 1xrzA29 ASP 14 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 1xrzA29 SER 15 H -0.11 0.13 0.17 -0.55 8.46 8.10 1xrzA29 SER 15 HA -0.12 0.24 0.81 -0.75 4.49 4.67 1xrzA29 SER 15 HB2 -0.11 0.08 0.02 -0.04 3.95 3.90 1xrzA29 SER 15 HB3 -0.27 0.11 0.03 -0.04 3.93 3.75 1xrzA29 SER 16 H -0.05 0.14 0.18 -0.55 8.46 8.17 1xrzA29 SER 16 HA -0.01 0.13 0.39 -0.75 4.49 4.25 1xrzA29 SER 16 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 1xrzA29 SER 16 HB3 -0.01 0.10 0.06 -0.04 3.93 4.04 1xrzA29 ASN 17 H -0.01 0.01 -0.28 -0.55 8.53 7.70 1xrzA29 ASN 17 HA 0.01 0.12 0.36 -0.75 4.76 4.50 1xrzA29 ASN 17 HB2 0.01 -0.08 -0.11 -0.04 2.88 2.65 1xrzA29 ASN 17 HB3 0.01 0.11 -0.04 -0.04 2.79 2.84 1xrzA29 ASN 17 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 1xrzA29 ASN 17 HD22 0.01 0.07 -0.06 -0.04 7.74 7.72 1xrzA29 LEU 18 H 0.01 0.05 -0.57 -0.55 8.37 7.31 1xrzA29 LEU 18 HA 0.07 0.04 0.35 -0.75 4.35 4.05 1xrzA29 LEU 18 HB2 0.03 0.10 0.09 -0.04 1.64 1.81 1xrzA29 LEU 18 HB3 0.03 0.13 0.14 -0.04 1.64 1.91 1xrzA29 LEU 18 HG 0.15 -0.09 -0.13 -0.04 1.64 1.53 1xrzA29 LEU 18 HD13 0.05 -0.04 -0.17 -0.04 0.93 0.72 1xrzA29 LEU 18 HD23 0.09 -0.00 0.01 -0.04 0.89 0.95 1xrzA29 LYS 19 H 0.02 0.56 -0.14 -0.55 8.42 8.31 1xrzA29 LYS 19 HA 0.03 -0.02 0.41 -0.75 4.32 3.99 1xrzA29 LYS 19 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 1xrzA29 LYS 19 HB3 0.01 0.01 -0.00 -0.04 1.79 1.76 1xrzA29 LYS 19 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1xrzA29 LYS 19 HG3 0.02 0.05 0.02 -0.04 1.46 1.50 1xrzA29 LYS 19 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1xrzA29 LYS 19 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1xrzA29 LYS 19 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.74 1xrzA29 LYS 19 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1xrzA29 THR 20 H 0.02 0.51 -0.17 -0.55 8.28 8.09 1xrzA29 THR 20 HA -0.01 0.00 0.35 -0.75 4.39 3.98 1xrzA29 THR 20 HB 0.02 0.14 0.16 -0.04 4.32 4.61 1xrzA29 THR 20 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1xrzA29 HIS 21 H 0.10 0.49 -0.21 -0.55 8.41 8.24 1xrzA29 HIS 21 HA -0.05 0.01 0.35 -0.75 4.63 4.19 1xrzA29 HIS 21 HB2 -0.02 0.00 0.08 -0.04 3.26 3.28 1xrzA29 HIS 21 HB3 -0.00 0.16 0.23 -0.04 3.20 3.54 1xrzA29 HIS 21 HD2 0.08 -0.03 -0.01 -0.04 6.97 6.96 1xrzA29 HIS 21 HE1 -0.10 0.04 -0.09 -0.04 7.75 7.56 1xrzA29 ILE 22 H 0.02 0.63 0.00 -0.55 8.25 8.36 1xrzA29 ILE 22 HA -0.31 -0.10 0.39 -0.75 4.18 3.40 1xrzA29 ILE 22 HB -0.07 0.19 0.21 -0.04 1.89 2.18 1xrzA29 ILE 22 HG12 -0.00 -0.13 0.06 -0.04 1.49 1.38 1xrzA29 ILE 22 HG13 0.19 0.14 0.10 -0.04 1.21 1.59 1xrzA29 ILE 22 HG23 -0.58 -0.01 -0.06 -0.04 0.93 0.23 1xrzA29 ILE 22 HD13 0.18 -0.03 -0.05 -0.04 0.88 0.94 1xrzA29 LYS 23 H -0.11 0.65 -0.17 -0.55 8.42 8.24 1xrzA29 LYS 23 HA -0.10 -0.05 0.44 -0.75 4.32 3.87 1xrzA29 LYS 23 HB2 -0.05 0.19 0.20 -0.04 1.87 2.17 1xrzA29 LYS 23 HB3 -0.05 -0.01 -0.01 -0.04 1.79 1.68 1xrzA29 LYS 23 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 1xrzA29 LYS 23 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.34 1xrzA29 LYS 23 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1xrzA29 LYS 23 HD3 -0.04 -0.02 0.07 -0.04 1.68 1.65 1xrzA29 LYS 23 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xrzA29 LYS 23 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1xrzA29 THR 24 H -0.12 0.54 0.01 -0.55 8.28 8.16 1xrzA29 THR 24 HA -0.08 0.10 0.58 -0.75 4.39 4.23 1xrzA29 THR 24 HB -0.08 0.02 0.06 -0.04 4.32 4.28 1xrzA29 THR 24 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.14 1xrzA29 LYS 25 H -0.33 0.49 -0.06 -0.55 8.42 7.97 1xrzA29 LYS 25 HA -0.21 0.18 0.82 -0.75 4.32 4.36 1xrzA29 LYS 25 HB2 -0.91 0.00 -0.05 -0.04 1.87 0.88 1xrzA29 LYS 25 HB3 -0.45 -0.06 -0.01 -0.04 1.79 1.23 1xrzA29 LYS 25 HG2 -0.16 -0.00 -0.18 -0.04 1.46 1.08 1xrzA29 LYS 25 HG3 -0.02 -0.07 -0.06 -0.04 1.46 1.27 1xrzA29 LYS 25 HD2 -0.11 0.23 -0.11 -0.04 1.69 1.67 1xrzA29 LYS 25 HD3 -0.04 -0.04 -0.08 -0.04 1.68 1.48 1xrzA29 LYS 25 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.85 1xrzA29 LYS 25 HE3 -0.12 -0.01 0.05 -0.04 2.99 2.87 1xrzA29 HIS 26 H -0.34 0.48 0.12 -0.55 8.41 8.12 1xrzA29 HIS 26 HA -0.10 0.10 0.91 -0.75 4.63 4.78 1xrzA29 HIS 26 HB2 -0.60 0.11 0.24 -0.04 3.26 2.98 1xrzA29 HIS 26 HB3 -0.29 -0.04 0.01 -0.04 3.20 2.84 1xrzA29 HIS 26 HD2 -0.41 -0.04 0.00 -0.04 6.97 6.48 1xrzA29 HIS 26 HE1 0.09 0.03 -0.10 -0.04 7.75 7.72 1xrzA29 SER 27 H -0.13 0.43 0.17 -0.55 8.46 8.38 1xrzA29 SER 27 HA -0.01 -0.05 0.29 -0.75 4.49 3.96 1xrzA29 SER 27 HB2 -0.06 0.15 0.10 -0.04 3.95 4.10 1xrzA29 SER 27 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.96 1xrzA29 LYS 28 H 0.05 0.01 0.07 -0.55 8.42 8.00 1xrzA29 LYS 28 HA 0.04 -0.05 0.33 -0.75 4.32 3.88 1xrzA29 LYS 28 HB2 0.01 0.09 -0.20 -0.04 1.87 1.74 1xrzA29 LYS 28 HB3 0.01 0.01 0.21 -0.04 1.79 1.98 1xrzA29 LYS 28 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 1xrzA29 LYS 28 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1xrzA29 LYS 28 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1xrzA29 LYS 28 HD3 0.03 -0.01 -0.13 -0.04 1.68 1.54 1xrzA29 LYS 28 HE2 0.03 0.01 -0.02 -0.04 2.99 2.98 1xrzA29 LYS 28 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1xrzA29 GLU 29 H 0.03 0.36 -0.02 -0.55 8.60 8.43 1xrzA29 GLU 29 HA -0.00 0.16 0.72 -0.75 4.29 4.42 1xrzA29 GLU 29 HB2 -0.02 -0.02 -0.10 -0.04 2.09 1.91 1xrzA29 GLU 29 HB3 -0.03 -0.02 -0.13 -0.04 1.99 1.77 1xrzA29 GLU 29 HG2 -0.03 0.01 -0.27 -0.04 2.34 2.01 1xrzA29 GLU 29 HG3 -0.03 0.08 -0.94 -0.04 2.34 1.41 1xrzA29 LYS 30 H 0.04 0.20 0.10 -0.55 8.42 8.21 1xrzA29 LYS 30 HA 0.04 0.06 0.18 -0.75 4.32 3.85 1xrzA29 LYS 30 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 1xrzA29 LYS 30 HB3 0.11 0.00 0.11 -0.04 1.79 1.97 1xrzA29 LYS 30 HG2 0.06 -0.00 -0.02 -0.04 1.46 1.46 1xrzA29 LYS 30 HG3 0.06 -0.11 -0.12 -0.04 1.46 1.25 1xrzA29 LYS 30 HD2 0.03 0.20 -0.35 -0.04 1.69 1.53 1xrzA29 LYS 30 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1xrzA29 LYS 30 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 1xrzA29 LYS 30 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89