============================================================================= 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 -3.016 10.494 -7.295 -99.200 -91.000 TYR 7 0.840 -1.784 -4.047 -6.281 -99.200 -91.000 HIS 20 0.900 2.149 0.930 -0.111 -99.200 -91.000 HIS 25 0.900 0.697 -4.029 -1.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA1 LYS 1 HA -0.04 -0.04 0.22 -0.75 4.32 3.70 1xrzA1 LYS 1 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.77 1xrzA1 LYS 1 HB3 -0.06 -0.02 -0.06 -0.04 1.79 1.61 1xrzA1 LYS 1 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.43 1xrzA1 LYS 1 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1xrzA1 LYS 1 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.62 1xrzA1 LYS 1 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.60 1xrzA1 LYS 1 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1xrzA1 LYS 1 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1xrzA1 THR 2 H -0.08 0.13 0.09 -0.55 8.28 7.87 1xrzA1 THR 2 HA -0.49 0.15 0.85 -0.75 4.39 4.15 1xrzA1 THR 2 HB -0.17 0.14 0.10 -0.04 4.32 4.34 1xrzA1 THR 2 HG23 -0.12 -0.02 -0.16 -0.04 1.22 0.88 1xrzA1 TYR 3 H -0.35 0.62 0.32 -0.55 8.29 8.33 1xrzA1 TYR 3 HA -0.01 0.18 0.82 -0.75 4.56 4.79 1xrzA1 TYR 3 HB2 -0.01 -0.09 -0.05 -0.04 3.06 2.87 1xrzA1 TYR 3 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.91 1xrzA1 TYR 3 HD2 -0.00 0.09 -0.33 -0.04 7.15 6.87 1xrzA1 TYR 3 HE2 -0.00 -0.04 -0.30 -0.04 6.85 6.47 1xrzA1 GLN 4 H 0.07 0.26 0.13 -0.55 8.47 8.38 1xrzA1 GLN 4 HA 0.01 0.04 1.02 -0.75 4.36 4.68 1xrzA1 GLN 4 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 1xrzA1 GLN 4 HB3 0.00 0.00 -0.12 -0.04 2.02 1.86 1xrzA1 GLN 4 HG2 0.00 0.00 -0.01 -0.04 2.40 2.36 1xrzA1 GLN 4 HG3 0.01 -0.05 0.10 -0.04 2.39 2.41 1xrzA1 GLN 4 HE21 -0.02 0.09 0.01 -0.04 6.97 7.01 1xrzA1 GLN 4 HE22 -0.02 -0.10 -0.01 -0.04 7.69 7.52 1xrzA1 CYS 5 H 0.00 0.09 0.14 -0.55 8.50 8.18 1xrzA1 CYS 5 HA 0.06 -0.02 0.32 -0.75 4.58 4.19 1xrzA1 CYS 5 HB2 0.08 0.05 0.10 -0.04 2.97 3.16 1xrzA1 CYS 5 HB3 0.11 0.07 -0.10 -0.04 2.97 3.00 1xrzA1 GLN 6 H -0.14 0.07 0.10 -0.55 8.47 7.95 1xrzA1 GLN 6 HA -0.21 0.28 0.73 -0.75 4.36 4.41 1xrzA1 GLN 6 HB2 -0.37 0.04 0.19 -0.04 2.15 1.97 1xrzA1 GLN 6 HB3 -0.21 0.04 0.07 -0.04 2.02 1.88 1xrzA1 GLN 6 HG2 -0.31 -0.10 0.05 -0.04 2.40 1.99 1xrzA1 GLN 6 HG3 -1.47 0.03 -0.06 -0.04 2.39 0.85 1xrzA1 GLN 6 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1xrzA1 GLN 6 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1xrzA1 TYR 7 H -0.10 -0.02 -0.60 -0.55 8.29 7.02 1xrzA1 TYR 7 HA -0.10 0.19 0.69 -0.75 4.56 4.59 1xrzA1 TYR 7 HB2 -0.55 -0.13 -0.00 -0.04 3.06 2.34 1xrzA1 TYR 7 HB3 -0.51 0.07 -0.02 -0.04 2.98 2.48 1xrzA1 TYR 7 HD2 -0.07 -0.02 0.00 -0.04 7.15 7.02 1xrzA1 TYR 7 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1xrzA1 CYS 8 H 0.13 -0.13 -0.02 -0.55 8.50 7.93 1xrzA1 CYS 8 HA 0.09 0.27 0.74 -0.75 4.58 4.93 1xrzA1 CYS 8 HB2 0.19 0.00 0.15 -0.04 2.97 3.27 1xrzA1 CYS 8 HB3 0.39 0.07 -0.04 -0.04 2.97 3.35 1xrzA1 GLU 9 H 0.09 0.17 0.06 -0.55 8.60 8.37 1xrzA1 GLU 9 HA 0.02 0.30 0.73 -0.75 4.29 4.59 1xrzA1 GLU 9 HB2 0.02 0.06 -0.09 -0.04 2.09 2.04 1xrzA1 GLU 9 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 1xrzA1 GLU 9 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1xrzA1 GLU 9 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 1xrzA1 ARG 11 H -0.07 0.17 0.12 -0.55 8.46 8.13 1xrzA1 ARG 11 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1xrzA1 ARG 11 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.93 1xrzA1 ARG 11 HB3 -0.05 0.02 -0.07 -0.04 1.80 1.66 1xrzA1 ARG 11 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.45 1xrzA1 ARG 11 HG3 -0.02 0.00 -0.72 -0.04 1.67 0.89 1xrzA1 ARG 11 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.10 1xrzA1 ARG 11 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 1xrzA1 SER 12 H -0.02 0.76 0.39 -0.55 8.46 9.04 1xrzA1 SER 12 HA -0.03 0.16 0.82 -0.75 4.49 4.68 1xrzA1 SER 12 HB2 0.09 0.10 0.08 -0.04 3.95 4.18 1xrzA1 SER 12 HB3 0.05 -0.21 0.16 -0.04 3.93 3.88 1xrzA1 ALA 13 H -0.03 0.07 0.22 -0.55 8.40 8.12 1xrzA1 ALA 13 HA -0.39 0.22 0.88 -0.75 4.34 4.30 1xrzA1 ALA 13 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1xrzA1 ASP 14 H 0.07 -0.06 0.14 -0.55 8.40 8.00 1xrzA1 ASP 14 HA 0.24 0.29 0.80 -0.75 4.63 5.21 1xrzA1 ASP 14 HB2 0.06 0.15 -0.04 -0.04 2.71 2.85 1xrzA1 ASP 14 HB3 0.07 -0.06 0.05 -0.04 2.70 2.72 1xrzA1 SER 15 H 0.09 0.16 0.15 -0.55 8.46 8.31 1xrzA1 SER 15 HA 0.04 0.21 0.71 -0.75 4.49 4.70 1xrzA1 SER 15 HB2 -0.09 0.12 0.04 -0.04 3.95 3.97 1xrzA1 SER 15 HB3 -0.00 -0.05 0.17 -0.04 3.93 4.01 1xrzA1 SER 16 H 0.03 0.15 0.14 -0.55 8.46 8.24 1xrzA1 SER 16 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1xrzA1 SER 16 HB2 0.02 0.07 0.15 -0.04 3.95 4.15 1xrzA1 SER 16 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 1xrzA1 ASN 17 H 0.05 0.00 -0.41 -0.55 8.53 7.64 1xrzA1 ASN 17 HA 0.05 0.10 0.32 -0.75 4.76 4.47 1xrzA1 ASN 17 HB2 0.07 -0.07 -0.08 -0.04 2.88 2.76 1xrzA1 ASN 17 HB3 0.05 0.09 -0.03 -0.04 2.79 2.85 1xrzA1 ASN 17 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1xrzA1 ASN 17 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 1xrzA1 LEU 18 H 0.09 0.20 -0.27 -0.55 8.37 7.85 1xrzA1 LEU 18 HA 0.12 0.03 0.38 -0.75 4.35 4.12 1xrzA1 LEU 18 HB2 0.11 0.06 0.11 -0.04 1.64 1.88 1xrzA1 LEU 18 HB3 0.10 0.08 0.10 -0.04 1.64 1.87 1xrzA1 LEU 18 HG 0.15 -0.04 -0.14 -0.04 1.64 1.58 1xrzA1 LEU 18 HD13 0.04 -0.03 0.02 -0.04 0.93 0.93 1xrzA1 LEU 18 HD23 0.09 0.02 -0.25 -0.04 0.89 0.71 1xrzA1 LYS 19 H 0.08 0.55 -0.21 -0.55 8.42 8.29 1xrzA1 LYS 19 HA 0.11 -0.02 0.40 -0.75 4.32 4.06 1xrzA1 LYS 19 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1xrzA1 LYS 19 HB3 0.05 0.13 0.14 -0.04 1.79 2.06 1xrzA1 LYS 19 HG2 0.04 0.03 -0.13 -0.04 1.46 1.36 1xrzA1 LYS 19 HG3 0.06 -0.06 0.03 -0.04 1.46 1.45 1xrzA1 LYS 19 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 1xrzA1 LYS 19 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1xrzA1 LYS 19 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1xrzA1 LYS 19 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1xrzA1 THR 20 H 0.07 0.62 -0.08 -0.55 8.28 8.33 1xrzA1 THR 20 HA 0.03 -0.00 0.36 -0.75 4.39 4.02 1xrzA1 THR 20 HB 0.06 0.14 0.19 -0.04 4.32 4.67 1xrzA1 THR 20 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1xrzA1 HIS 21 H 0.15 0.53 -0.13 -0.55 8.41 8.41 1xrzA1 HIS 21 HA 0.00 -0.00 0.35 -0.75 4.63 4.22 1xrzA1 HIS 21 HB2 0.03 -0.02 0.09 -0.04 3.26 3.32 1xrzA1 HIS 21 HB3 0.06 0.15 0.22 -0.04 3.20 3.59 1xrzA1 HIS 21 HD2 0.17 -0.00 -0.01 -0.04 6.97 7.09 1xrzA1 HIS 21 HE1 -0.04 0.04 -0.06 -0.04 7.75 7.63 1xrzA1 ILE 22 H 0.13 0.56 -0.12 -0.55 8.25 8.27 1xrzA1 ILE 22 HA -0.08 -0.08 0.39 -0.75 4.18 3.66 1xrzA1 ILE 22 HB 0.10 0.17 0.19 -0.04 1.89 2.31 1xrzA1 ILE 22 HG12 0.48 -0.10 0.01 -0.04 1.49 1.84 1xrzA1 ILE 22 HG13 0.36 0.19 0.10 -0.04 1.21 1.82 1xrzA1 ILE 22 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 1xrzA1 ILE 22 HD13 0.27 -0.04 -0.09 -0.04 0.88 0.98 1xrzA1 LYS 23 H 0.00 0.60 0.03 -0.55 8.42 8.50 1xrzA1 LYS 23 HA -0.02 0.01 0.41 -0.75 4.32 3.96 1xrzA1 LYS 23 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 1xrzA1 LYS 23 HB3 -0.01 0.21 0.18 -0.04 1.79 2.13 1xrzA1 LYS 23 HG2 -0.02 0.04 -0.26 -0.04 1.46 1.18 1xrzA1 LYS 23 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 1xrzA1 LYS 23 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1xrzA1 LYS 23 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1xrzA1 LYS 23 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xrzA1 LYS 23 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xrzA1 THR 24 H -0.09 0.39 -0.32 -0.55 8.28 7.72 1xrzA1 THR 24 HA -0.06 0.14 0.81 -0.75 4.39 4.52 1xrzA1 THR 24 HB -0.04 -0.04 0.01 -0.04 4.32 4.21 1xrzA1 THR 24 HG23 -0.06 0.05 0.03 -0.04 1.22 1.19 1xrzA1 LYS 25 H -0.29 0.63 0.25 -0.55 8.42 8.45 1xrzA1 LYS 25 HA -0.20 0.12 0.67 -0.75 4.32 4.16 1xrzA1 LYS 25 HB2 -0.96 -0.03 -0.00 -0.04 1.87 0.84 1xrzA1 LYS 25 HB3 -0.37 -0.05 0.08 -0.04 1.79 1.42 1xrzA1 LYS 25 HG2 -0.20 0.11 0.10 -0.04 1.46 1.43 1xrzA1 LYS 25 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 1xrzA1 LYS 25 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.58 1xrzA1 LYS 25 HD3 -0.10 0.07 -0.25 -0.04 1.68 1.37 1xrzA1 LYS 25 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1xrzA1 LYS 25 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1xrzA1 HIS 26 H -0.23 0.45 0.08 -0.55 8.41 8.16 1xrzA1 HIS 26 HA -0.09 0.19 0.81 -0.75 4.63 4.78 1xrzA1 HIS 26 HB2 -0.18 -0.01 0.12 -0.04 3.26 3.16 1xrzA1 HIS 26 HB3 -0.23 -0.04 -0.00 -0.04 3.20 2.88 1xrzA1 HIS 26 HD2 -0.01 -0.06 -0.04 -0.04 6.97 6.81 1xrzA1 HIS 26 HE1 0.10 0.01 -0.11 -0.04 7.75 7.70 1xrzA1 SER 27 H -0.05 0.40 0.05 -0.55 8.46 8.31 1xrzA1 SER 27 HA -0.04 0.10 0.30 -0.75 4.49 4.10 1xrzA1 SER 27 HB2 -0.03 0.05 -0.13 -0.04 3.95 3.80 1xrzA1 SER 27 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.98 1xrzA1 LYS 28 H -0.09 -0.14 -0.26 -0.55 8.42 7.37 1xrzA1 LYS 28 HA -0.06 0.19 0.80 -0.75 4.32 4.50 1xrzA1 LYS 28 HB2 -0.12 -0.03 -0.02 -0.04 1.87 1.66 1xrzA1 LYS 28 HB3 -0.09 0.15 -0.09 -0.04 1.79 1.71 1xrzA1 LYS 28 HG2 -0.21 -0.08 -0.18 -0.04 1.46 0.96 1xrzA1 LYS 28 HG3 -0.44 -0.05 -0.09 -0.04 1.46 0.83 1xrzA1 LYS 28 HD2 -0.24 -0.00 -0.05 -0.04 1.69 1.35 1xrzA1 LYS 28 HD3 -0.15 0.08 -0.04 -0.04 1.68 1.53 1xrzA1 LYS 28 HE2 -0.53 -0.04 -0.03 -0.04 2.99 2.35 1xrzA1 LYS 28 HE3 -1.36 -0.05 -0.05 -0.04 2.99 1.49 1xrzA1 GLU 29 H -0.18 -0.12 0.06 -0.55 8.60 7.83 1xrzA1 GLU 29 HA -0.04 0.32 0.77 -0.75 4.29 4.58 1xrzA1 GLU 29 HB2 -0.37 -0.07 -0.01 -0.04 2.09 1.59 1xrzA1 GLU 29 HB3 0.07 -0.04 0.03 -0.04 1.99 2.02 1xrzA1 GLU 29 HG2 -0.20 -0.01 -0.49 -0.04 2.34 1.60 1xrzA1 GLU 29 HG3 -0.28 0.02 -0.09 -0.04 2.34 1.95 1xrzA1 LYS 30 H 0.03 0.07 -0.02 -0.55 8.42 7.94 1xrzA1 LYS 30 HA 0.03 0.11 0.21 -0.75 4.32 3.92 1xrzA1 LYS 30 HB2 0.10 -0.00 -0.01 -0.04 1.87 1.92 1xrzA1 LYS 30 HB3 0.05 0.03 0.06 -0.04 1.79 1.89 1xrzA1 LYS 30 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 1xrzA1 LYS 30 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1xrzA1 LYS 30 HD2 0.04 0.03 0.01 -0.04 1.69 1.74 1xrzA1 LYS 30 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 1xrzA1 LYS 30 HE2 0.17 -0.06 -0.01 -0.04 2.99 3.05 1xrzA1 LYS 30 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01