============================================================================= 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 -1.209 9.320 -7.926 -99.200 -91.000 TYR 7 0.840 -1.150 -4.913 -5.212 -99.200 -91.000 HIS 20 0.900 2.108 1.102 0.109 -99.200 -91.000 HIS 25 0.900 0.495 -3.913 -0.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA22 LYS 1 HA -0.07 -0.03 0.22 -0.75 4.32 3.69 1xrzA22 LYS 1 HB2 -0.11 -0.03 0.06 -0.04 1.87 1.75 1xrzA22 LYS 1 HB3 -0.25 -0.10 0.08 -0.04 1.79 1.47 1xrzA22 LYS 1 HG2 -0.19 0.14 -0.22 -0.04 1.46 1.14 1xrzA22 LYS 1 HG3 -0.11 -0.04 0.00 -0.04 1.46 1.28 1xrzA22 LYS 1 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 1xrzA22 LYS 1 HD3 -0.13 -0.05 -0.00 -0.04 1.68 1.46 1xrzA22 LYS 1 HE2 -0.59 -0.08 -0.03 -0.04 2.99 2.25 1xrzA22 LYS 1 HE3 -0.41 0.16 0.02 -0.04 2.99 2.73 1xrzA22 THR 2 H -0.21 0.09 0.05 -0.55 8.28 7.67 1xrzA22 THR 2 HA 0.02 -0.01 0.33 -0.75 4.39 3.97 1xrzA22 THR 2 HB -0.06 0.08 0.24 -0.04 4.32 4.54 1xrzA22 THR 2 HG23 0.03 -0.03 0.02 -0.04 1.22 1.20 1xrzA22 TYR 3 H 0.15 0.46 0.10 -0.55 8.29 8.45 1xrzA22 TYR 3 HA 0.01 0.20 0.80 -0.75 4.56 4.81 1xrzA22 TYR 3 HB2 0.00 -0.14 -0.13 -0.04 3.06 2.75 1xrzA22 TYR 3 HB3 0.01 -0.07 0.06 -0.04 2.98 2.94 1xrzA22 TYR 3 HD2 0.01 -0.04 -0.27 -0.04 7.15 6.81 1xrzA22 TYR 3 HE2 0.01 0.05 -0.15 -0.04 6.85 6.73 1xrzA22 GLN 4 H -0.02 0.33 -0.07 -0.55 8.47 8.16 1xrzA22 GLN 4 HA 0.03 0.02 0.87 -0.75 4.36 4.52 1xrzA22 GLN 4 HB2 -0.01 -0.00 -0.01 -0.04 2.15 2.09 1xrzA22 GLN 4 HB3 -0.02 0.08 0.10 -0.04 2.02 2.15 1xrzA22 GLN 4 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 1xrzA22 GLN 4 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.36 1xrzA22 GLN 4 HE21 0.00 0.19 -0.04 -0.04 6.97 7.08 1xrzA22 GLN 4 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 1xrzA22 CYS 5 H 0.04 0.07 0.14 -0.55 8.50 8.21 1xrzA22 CYS 5 HA 0.15 -0.01 0.30 -0.75 4.58 4.26 1xrzA22 CYS 5 HB2 0.12 0.03 0.10 -0.04 2.97 3.18 1xrzA22 CYS 5 HB3 0.11 0.21 -0.11 -0.04 2.97 3.14 1xrzA22 GLN 6 H 0.14 0.07 0.11 -0.55 8.47 8.24 1xrzA22 GLN 6 HA -0.16 0.27 0.77 -0.75 4.36 4.49 1xrzA22 GLN 6 HB2 -0.19 -0.05 0.09 -0.04 2.15 1.95 1xrzA22 GLN 6 HB3 -0.33 0.04 0.18 -0.04 2.02 1.86 1xrzA22 GLN 6 HG2 0.01 -0.07 -0.16 -0.04 2.40 2.14 1xrzA22 GLN 6 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 1xrzA22 GLN 6 HE21 -0.02 0.34 -0.13 -0.04 6.97 7.12 1xrzA22 GLN 6 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 1xrzA22 TYR 7 H -0.02 -0.02 -0.34 -0.55 8.29 7.36 1xrzA22 TYR 7 HA -0.15 0.19 0.67 -0.75 4.56 4.52 1xrzA22 TYR 7 HB2 -1.03 -0.17 0.02 -0.04 3.06 1.84 1xrzA22 TYR 7 HB3 -0.75 0.08 -0.02 -0.04 2.98 2.25 1xrzA22 TYR 7 HD2 -0.07 -0.10 -0.07 -0.04 7.15 6.87 1xrzA22 TYR 7 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.73 1xrzA22 CYS 8 H 0.05 -0.09 0.04 -0.55 8.50 7.94 1xrzA22 CYS 8 HA 0.06 0.27 0.73 -0.75 4.58 4.89 1xrzA22 CYS 8 HB2 0.17 0.01 0.15 -0.04 2.97 3.26 1xrzA22 CYS 8 HB3 0.35 0.07 -0.01 -0.04 2.97 3.34 1xrzA22 GLU 9 H 0.09 0.17 0.06 -0.55 8.60 8.38 1xrzA22 GLU 9 HA 0.03 0.29 0.72 -0.75 4.29 4.57 1xrzA22 GLU 9 HB2 0.03 0.04 -0.04 -0.04 2.09 2.07 1xrzA22 GLU 9 HB3 0.03 0.01 0.12 -0.04 1.99 2.10 1xrzA22 GLU 9 HG2 0.01 -0.02 0.04 -0.04 2.34 2.34 1xrzA22 GLU 9 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1xrzA22 ARG 11 H -0.03 0.14 0.09 -0.55 8.46 8.10 1xrzA22 ARG 11 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1xrzA22 ARG 11 HB2 0.00 0.01 -0.20 -0.04 1.90 1.68 1xrzA22 ARG 11 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 1xrzA22 ARG 11 HG2 0.02 0.03 -0.15 -0.04 1.67 1.53 1xrzA22 ARG 11 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.54 1xrzA22 ARG 11 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.13 1xrzA22 ARG 11 HD3 0.00 0.01 -0.05 -0.04 3.22 3.15 1xrzA22 SER 12 H 0.05 0.69 0.36 -0.55 8.46 9.02 1xrzA22 SER 12 HA 0.01 0.19 0.83 -0.75 4.49 4.77 1xrzA22 SER 12 HB2 0.05 0.11 0.16 -0.04 3.95 4.23 1xrzA22 SER 12 HB3 -0.02 -0.21 0.20 -0.04 3.93 3.87 1xrzA22 ALA 13 H 0.01 0.11 0.21 -0.55 8.40 8.18 1xrzA22 ALA 13 HA 0.21 0.15 0.85 -0.75 4.34 4.80 1xrzA22 ALA 13 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1xrzA22 ASP 14 H -0.11 0.00 0.12 -0.55 8.40 7.87 1xrzA22 ASP 14 HA -0.40 0.27 0.82 -0.75 4.63 4.57 1xrzA22 ASP 14 HB2 -0.12 0.15 -0.02 -0.04 2.71 2.69 1xrzA22 ASP 14 HB3 -0.14 -0.03 0.06 -0.04 2.70 2.54 1xrzA22 SER 15 H -0.46 0.18 0.17 -0.55 8.46 7.80 1xrzA22 SER 15 HA -0.48 0.21 0.73 -0.75 4.49 4.20 1xrzA22 SER 15 HB2 -0.16 0.11 0.06 -0.04 3.95 3.92 1xrzA22 SER 15 HB3 -0.11 -0.04 0.17 -0.04 3.93 3.91 1xrzA22 SER 16 H -0.13 0.15 0.15 -0.55 8.46 8.09 1xrzA22 SER 16 HA -0.03 0.11 0.34 -0.75 4.49 4.17 1xrzA22 SER 16 HB2 -0.03 0.09 0.09 -0.04 3.95 4.06 1xrzA22 SER 16 HB3 -0.04 0.05 0.14 -0.04 3.93 4.05 1xrzA22 ASN 17 H -0.11 -0.09 -1.01 -0.55 8.53 6.76 1xrzA22 ASN 17 HA -0.01 0.20 0.67 -0.75 4.76 4.87 1xrzA22 ASN 17 HB2 -0.05 0.03 -0.04 -0.04 2.88 2.78 1xrzA22 ASN 17 HB3 -0.07 -0.06 -0.03 -0.04 2.79 2.59 1xrzA22 ASN 17 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1xrzA22 ASN 17 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1xrzA22 LEU 18 H -0.06 0.17 -0.07 -0.55 8.37 7.87 1xrzA22 LEU 18 HA 0.10 0.04 0.40 -0.75 4.35 4.14 1xrzA22 LEU 18 HB2 0.10 0.08 0.16 -0.04 1.64 1.94 1xrzA22 LEU 18 HB3 0.14 0.06 0.12 -0.04 1.64 1.92 1xrzA22 LEU 18 HG 0.20 -0.06 -0.12 -0.04 1.64 1.61 1xrzA22 LEU 18 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 1xrzA22 LEU 18 HD23 0.19 0.00 -0.35 -0.04 0.89 0.69 1xrzA22 LYS 19 H 0.05 0.50 -0.18 -0.55 8.42 8.24 1xrzA22 LYS 19 HA 0.11 0.05 0.42 -0.75 4.32 4.13 1xrzA22 LYS 19 HB2 0.05 0.03 -0.03 -0.04 1.87 1.87 1xrzA22 LYS 19 HB3 0.06 0.01 0.02 -0.04 1.79 1.84 1xrzA22 LYS 19 HG2 0.01 0.05 -0.05 -0.04 1.46 1.42 1xrzA22 LYS 19 HG3 0.02 0.08 -0.08 -0.04 1.46 1.44 1xrzA22 LYS 19 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1xrzA22 LYS 19 HD3 0.02 0.04 -0.05 -0.04 1.68 1.64 1xrzA22 LYS 19 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1xrzA22 LYS 19 HE3 0.04 0.03 -0.07 -0.04 2.99 2.95 1xrzA22 THR 20 H 0.04 0.17 -0.41 -0.55 8.28 7.53 1xrzA22 THR 20 HA 0.01 0.02 0.34 -0.75 4.39 4.01 1xrzA22 THR 20 HB 0.03 0.08 0.20 -0.04 4.32 4.59 1xrzA22 THR 20 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 1xrzA22 HIS 21 H 0.13 0.58 -0.18 -0.55 8.41 8.39 1xrzA22 HIS 21 HA -0.02 0.01 0.35 -0.75 4.63 4.22 1xrzA22 HIS 21 HB2 0.02 -0.02 0.08 -0.04 3.26 3.30 1xrzA22 HIS 21 HB3 0.05 0.14 0.22 -0.04 3.20 3.57 1xrzA22 HIS 21 HD2 0.18 -0.02 -0.01 -0.04 6.97 7.06 1xrzA22 HIS 21 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.66 1xrzA22 ILE 22 H 0.13 0.58 -0.09 -0.55 8.25 8.32 1xrzA22 ILE 22 HA -0.09 -0.05 0.40 -0.75 4.18 3.69 1xrzA22 ILE 22 HB 0.11 0.14 0.22 -0.04 1.89 2.32 1xrzA22 ILE 22 HG12 0.50 -0.10 0.03 -0.04 1.49 1.87 1xrzA22 ILE 22 HG13 0.39 0.12 0.11 -0.04 1.21 1.79 1xrzA22 ILE 22 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 1xrzA22 ILE 22 HD13 0.27 -0.03 -0.04 -0.04 0.88 1.05 1xrzA22 LYS 23 H -0.01 0.68 0.00 -0.55 8.42 8.54 1xrzA22 LYS 23 HA -0.05 -0.07 0.41 -0.75 4.32 3.85 1xrzA22 LYS 23 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 1xrzA22 LYS 23 HB3 -0.02 0.12 0.12 -0.04 1.79 1.97 1xrzA22 LYS 23 HG2 -0.02 -0.04 0.09 -0.04 1.46 1.45 1xrzA22 LYS 23 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.36 1xrzA22 LYS 23 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1xrzA22 LYS 23 HD3 -0.03 0.08 -0.32 -0.04 1.68 1.37 1xrzA22 LYS 23 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xrzA22 LYS 23 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1xrzA22 THR 24 H -0.12 0.39 -0.42 -0.55 8.28 7.58 1xrzA22 THR 24 HA -0.08 0.18 0.79 -0.75 4.39 4.52 1xrzA22 THR 24 HB -0.07 -0.08 0.03 -0.04 4.32 4.16 1xrzA22 THR 24 HG23 -0.04 -0.00 -0.04 -0.04 1.22 1.09 1xrzA22 LYS 25 H -0.34 0.55 0.23 -0.55 8.42 8.30 1xrzA22 LYS 25 HA -0.22 0.12 0.75 -0.75 4.32 4.22 1xrzA22 LYS 25 HB2 -0.80 0.01 0.05 -0.04 1.87 1.09 1xrzA22 LYS 25 HB3 -0.44 -0.05 0.08 -0.04 1.79 1.34 1xrzA22 LYS 25 HG2 -0.14 0.01 -0.02 -0.04 1.46 1.28 1xrzA22 LYS 25 HG3 -0.18 -0.02 -0.09 -0.04 1.46 1.13 1xrzA22 LYS 25 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1xrzA22 LYS 25 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 1xrzA22 LYS 25 HE2 0.10 -0.04 -0.02 -0.04 2.99 2.99 1xrzA22 LYS 25 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1xrzA22 HIS 26 H -0.30 0.46 0.10 -0.55 8.41 8.12 1xrzA22 HIS 26 HA -0.20 0.18 0.84 -0.75 4.63 4.70 1xrzA22 HIS 26 HB2 -0.51 -0.04 0.09 -0.04 3.26 2.76 1xrzA22 HIS 26 HB3 -0.83 0.01 -0.04 -0.04 3.20 2.29 1xrzA22 HIS 26 HD2 -0.04 -0.07 -0.05 -0.04 6.97 6.76 1xrzA22 HIS 26 HE1 0.08 0.00 -0.10 -0.04 7.75 7.69 1xrzA22 SER 27 H -0.16 0.34 0.06 -0.55 8.46 8.15 1xrzA22 SER 27 HA -0.11 0.13 0.70 -0.75 4.49 4.45 1xrzA22 SER 27 HB2 -0.08 -0.03 0.12 -0.04 3.95 3.92 1xrzA22 SER 27 HB3 -0.05 -0.01 -0.01 -0.04 3.93 3.81 1xrzA22 LYS 28 H -0.08 0.27 0.15 -0.55 8.42 8.21 1xrzA22 LYS 28 HA -0.04 0.22 0.81 -0.75 4.32 4.56 1xrzA22 LYS 28 HB2 -0.04 0.15 0.17 -0.04 1.87 2.11 1xrzA22 LYS 28 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1xrzA22 LYS 28 HG2 -0.03 -0.11 -0.17 -0.04 1.46 1.11 1xrzA22 LYS 28 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 1xrzA22 LYS 28 HD2 -0.03 0.29 -0.06 -0.04 1.69 1.85 1xrzA22 LYS 28 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.49 1xrzA22 LYS 28 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.89 1xrzA22 LYS 28 HE3 -0.02 -0.03 0.10 -0.04 2.99 3.01 1xrzA22 GLU 29 H -0.05 -0.01 0.15 -0.55 8.60 8.15 1xrzA22 GLU 29 HA -0.03 0.05 0.43 -0.75 4.29 3.99 1xrzA22 GLU 29 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1xrzA22 GLU 29 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1xrzA22 GLU 29 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.34 1xrzA22 GLU 29 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1xrzA22 LYS 30 H -0.04 -0.02 0.02 -0.55 8.42 7.83 1xrzA22 LYS 30 HA -0.02 0.24 0.59 -0.75 4.32 4.37 1xrzA22 LYS 30 HB2 -0.03 0.01 0.06 -0.04 1.87 1.87 1xrzA22 LYS 30 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1xrzA22 LYS 30 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.39 1xrzA22 LYS 30 HG3 -0.02 0.07 -0.14 -0.04 1.46 1.33 1xrzA22 LYS 30 HD2 -0.02 -0.14 -0.05 -0.04 1.69 1.44 1xrzA22 LYS 30 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1xrzA22 LYS 30 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1xrzA22 LYS 30 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90