============================================================================= 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 -1.508 9.947 -7.393 -99.200 -91.000 TYR 7 0.840 -1.623 -5.501 -5.552 -99.200 -91.000 HIS 20 0.900 1.979 1.022 -0.071 -99.200 -91.000 HIS 25 0.900 0.588 -3.984 -0.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA28 LYS 1 HA 0.02 -0.04 0.23 -0.75 4.32 3.77 1xrzA28 LYS 1 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.88 1xrzA28 LYS 1 HB3 0.00 -0.00 -0.00 -0.04 1.79 1.75 1xrzA28 LYS 1 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1xrzA28 LYS 1 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 1xrzA28 LYS 1 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1xrzA28 LYS 1 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1xrzA28 LYS 1 HE2 -0.02 0.00 0.03 -0.04 2.99 2.95 1xrzA28 LYS 1 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.96 1xrzA28 THR 2 H -0.01 0.16 0.14 -0.55 8.28 8.02 1xrzA28 THR 2 HA 0.17 0.17 0.84 -0.75 4.39 4.82 1xrzA28 THR 2 HB 0.03 -0.04 -0.04 -0.04 4.32 4.22 1xrzA28 THR 2 HG23 0.06 0.02 0.12 -0.04 1.22 1.38 1xrzA28 TYR 3 H 0.24 0.63 0.28 -0.55 8.29 8.89 1xrzA28 TYR 3 HA -0.01 0.17 0.78 -0.75 4.56 4.75 1xrzA28 TYR 3 HB2 -0.00 -0.14 -0.22 -0.04 3.06 2.66 1xrzA28 TYR 3 HB3 0.00 0.00 -0.15 -0.04 2.98 2.79 1xrzA28 TYR 3 HD2 0.00 -0.01 -0.36 -0.04 7.15 6.74 1xrzA28 TYR 3 HE2 0.00 0.07 -0.14 -0.04 6.85 6.75 1xrzA28 GLN 4 H 0.04 0.25 0.13 -0.55 8.47 8.34 1xrzA28 GLN 4 HA 0.03 0.07 0.88 -0.75 4.36 4.59 1xrzA28 GLN 4 HB2 0.01 0.01 -0.08 -0.04 2.15 2.04 1xrzA28 GLN 4 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1xrzA28 GLN 4 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 1xrzA28 GLN 4 HG3 -0.00 0.31 -0.15 -0.04 2.39 2.50 1xrzA28 GLN 4 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 1xrzA28 GLN 4 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 1xrzA28 CYS 5 H 0.03 0.07 0.12 -0.55 8.50 8.16 1xrzA28 CYS 5 HA 0.11 0.04 0.35 -0.75 4.58 4.33 1xrzA28 CYS 5 HB2 0.09 0.05 0.09 -0.04 2.97 3.15 1xrzA28 CYS 5 HB3 0.11 0.16 -0.11 -0.04 2.97 3.09 1xrzA28 GLN 6 H 0.04 0.05 0.15 -0.55 8.47 8.17 1xrzA28 GLN 6 HA -0.15 0.27 0.78 -0.75 4.36 4.51 1xrzA28 GLN 6 HB2 -0.34 -0.04 0.06 -0.04 2.15 1.79 1xrzA28 GLN 6 HB3 -0.35 0.04 0.15 -0.04 2.02 1.83 1xrzA28 GLN 6 HG2 -0.02 -0.08 -0.11 -0.04 2.40 2.14 1xrzA28 GLN 6 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.26 1xrzA28 GLN 6 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 1xrzA28 GLN 6 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.53 1xrzA28 TYR 7 H -0.02 -0.15 -0.04 -0.55 8.29 7.52 1xrzA28 TYR 7 HA -0.11 0.24 0.83 -0.75 4.56 4.76 1xrzA28 TYR 7 HB2 -0.89 -0.14 0.07 -0.04 3.06 2.06 1xrzA28 TYR 7 HB3 -0.50 0.07 -0.01 -0.04 2.98 2.50 1xrzA28 TYR 7 HD2 -0.11 -0.05 -0.00 -0.04 7.15 6.95 1xrzA28 TYR 7 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1xrzA28 CYS 8 H 0.08 -0.15 0.07 -0.55 8.50 7.95 1xrzA28 CYS 8 HA 0.08 0.28 0.73 -0.75 4.58 4.92 1xrzA28 CYS 8 HB2 0.18 0.03 0.15 -0.04 2.97 3.28 1xrzA28 CYS 8 HB3 0.36 0.06 0.01 -0.04 2.97 3.36 1xrzA28 GLU 9 H 0.09 0.17 0.06 -0.55 8.60 8.38 1xrzA28 GLU 9 HA 0.03 0.27 0.70 -0.75 4.29 4.54 1xrzA28 GLU 9 HB2 0.03 0.03 -0.08 -0.04 2.09 2.04 1xrzA28 GLU 9 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1xrzA28 GLU 9 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1xrzA28 GLU 9 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1xrzA28 ARG 11 H -0.06 0.15 0.11 -0.55 8.46 8.11 1xrzA28 ARG 11 HA 0.00 0.07 0.39 -0.75 4.34 4.05 1xrzA28 ARG 11 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 1xrzA28 ARG 11 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 1xrzA28 ARG 11 HG2 -0.01 0.01 0.53 -0.04 1.67 2.15 1xrzA28 ARG 11 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.70 1xrzA28 ARG 11 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1xrzA28 ARG 11 HD3 0.00 -0.07 -0.37 -0.04 3.22 2.74 1xrzA28 SER 12 H 0.05 0.67 0.33 -0.55 8.46 8.96 1xrzA28 SER 12 HA -0.03 0.18 0.80 -0.75 4.49 4.68 1xrzA28 SER 12 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.92 1xrzA28 SER 12 HB3 -0.09 -0.18 0.16 -0.04 3.93 3.78 1xrzA28 ALA 13 H -0.10 0.02 0.23 -0.55 8.40 8.00 1xrzA28 ALA 13 HA 0.09 0.25 0.91 -0.75 4.34 4.83 1xrzA28 ALA 13 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 1xrzA28 ASP 14 H -0.33 -0.10 0.19 -0.55 8.40 7.61 1xrzA28 ASP 14 HA -0.72 0.31 0.83 -0.75 4.63 4.29 1xrzA28 ASP 14 HB2 -0.16 0.18 -0.09 -0.04 2.71 2.60 1xrzA28 ASP 14 HB3 -0.18 -0.05 0.03 -0.04 2.70 2.46 1xrzA28 SER 15 H -0.32 0.25 0.14 -0.55 8.46 7.98 1xrzA28 SER 15 HA -0.01 0.15 0.48 -0.75 4.49 4.35 1xrzA28 SER 15 HB2 0.24 0.12 0.10 -0.04 3.95 4.38 1xrzA28 SER 15 HB3 0.03 -0.06 0.21 -0.04 3.93 4.06 1xrzA28 SER 16 H -0.05 0.17 0.08 -0.55 8.46 8.12 1xrzA28 SER 16 HA -0.00 0.10 0.33 -0.75 4.49 4.17 1xrzA28 SER 16 HB2 -0.04 -0.00 0.00 -0.04 3.95 3.88 1xrzA28 SER 16 HB3 -0.01 0.08 0.07 -0.04 3.93 4.03 1xrzA28 ASN 17 H -0.11 -0.07 -1.05 -0.55 8.53 6.76 1xrzA28 ASN 17 HA -0.02 0.14 0.50 -0.75 4.76 4.62 1xrzA28 ASN 17 HB2 -0.09 -0.01 0.02 -0.04 2.88 2.76 1xrzA28 ASN 17 HB3 -0.13 0.04 0.13 -0.04 2.79 2.78 1xrzA28 ASN 17 HD21 -0.02 0.07 -0.00 -0.04 7.03 7.03 1xrzA28 ASN 17 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 1xrzA28 LEU 18 H -0.08 0.48 0.10 -0.55 8.37 8.32 1xrzA28 LEU 18 HA 0.08 0.01 0.36 -0.75 4.35 4.04 1xrzA28 LEU 18 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 1xrzA28 LEU 18 HB3 0.10 0.07 0.08 -0.04 1.64 1.84 1xrzA28 LEU 18 HG 0.17 -0.07 -0.10 -0.04 1.64 1.60 1xrzA28 LEU 18 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.74 1xrzA28 LEU 18 HD23 0.14 0.03 -0.22 -0.04 0.89 0.80 1xrzA28 LYS 19 H 0.04 0.57 -0.34 -0.55 8.42 8.14 1xrzA28 LYS 19 HA 0.09 0.01 0.40 -0.75 4.32 4.07 1xrzA28 LYS 19 HB2 0.05 -0.01 -0.02 -0.04 1.87 1.85 1xrzA28 LYS 19 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 1xrzA28 LYS 19 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 1xrzA28 LYS 19 HG3 0.03 0.03 -0.20 -0.04 1.46 1.29 1xrzA28 LYS 19 HD2 0.07 -0.07 0.04 -0.04 1.69 1.69 1xrzA28 LYS 19 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 1xrzA28 LYS 19 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1xrzA28 LYS 19 HE3 0.03 0.08 -0.03 -0.04 2.99 3.03 1xrzA28 THR 20 H 0.03 0.45 -0.11 -0.55 8.28 8.10 1xrzA28 THR 20 HA 0.01 -0.01 0.36 -0.75 4.39 4.01 1xrzA28 THR 20 HB 0.02 0.09 0.21 -0.04 4.32 4.61 1xrzA28 THR 20 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1xrzA28 HIS 21 H 0.12 0.51 -0.40 -0.55 8.41 8.10 1xrzA28 HIS 21 HA -0.02 0.02 0.40 -0.75 4.63 4.27 1xrzA28 HIS 21 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 1xrzA28 HIS 21 HB3 0.04 0.16 0.19 -0.04 3.20 3.54 1xrzA28 HIS 21 HD2 0.15 -0.00 0.02 -0.04 6.97 7.09 1xrzA28 HIS 21 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 1xrzA28 ILE 22 H 0.13 0.64 0.09 -0.55 8.25 8.56 1xrzA28 ILE 22 HA -0.05 -0.08 0.39 -0.75 4.18 3.69 1xrzA28 ILE 22 HB 0.11 0.14 0.21 -0.04 1.89 2.32 1xrzA28 ILE 22 HG12 0.42 -0.14 0.07 -0.04 1.49 1.81 1xrzA28 ILE 22 HG13 0.34 0.16 0.15 -0.04 1.21 1.82 1xrzA28 ILE 22 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.99 1xrzA28 ILE 22 HD13 0.18 -0.02 -0.03 -0.04 0.88 0.97 1xrzA28 LYS 23 H 0.00 0.67 -0.14 -0.55 8.42 8.40 1xrzA28 LYS 23 HA -0.01 0.12 0.36 -0.75 4.32 4.03 1xrzA28 LYS 23 HB2 -0.01 0.16 0.10 -0.04 1.87 2.08 1xrzA28 LYS 23 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.69 1xrzA28 LYS 23 HG2 0.01 0.15 0.06 -0.04 1.46 1.64 1xrzA28 LYS 23 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1xrzA28 LYS 23 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1xrzA28 LYS 23 HD3 0.02 -0.07 -0.33 -0.04 1.68 1.26 1xrzA28 LYS 23 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1xrzA28 LYS 23 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1xrzA28 THR 24 H -0.11 0.44 -0.38 -0.55 8.28 7.68 1xrzA28 THR 24 HA -0.07 0.09 0.81 -0.75 4.39 4.47 1xrzA28 THR 24 HB -0.07 0.02 0.08 -0.04 4.32 4.31 1xrzA28 THR 24 HG23 -0.04 -0.02 0.02 -0.04 1.22 1.14 1xrzA28 LYS 25 H -0.31 0.61 0.18 -0.55 8.42 8.35 1xrzA28 LYS 25 HA -0.21 0.12 0.66 -0.75 4.32 4.14 1xrzA28 LYS 25 HB2 -0.97 -0.01 -0.01 -0.04 1.87 0.85 1xrzA28 LYS 25 HB3 -0.45 -0.05 0.06 -0.04 1.79 1.31 1xrzA28 LYS 25 HG2 -0.18 0.03 0.02 -0.04 1.46 1.29 1xrzA28 LYS 25 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.32 1xrzA28 LYS 25 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1xrzA28 LYS 25 HD3 -0.09 0.00 0.02 -0.04 1.68 1.58 1xrzA28 LYS 25 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.83 1xrzA28 LYS 25 HE3 -0.10 0.21 -0.37 -0.04 2.99 2.69 1xrzA28 HIS 26 H -0.24 0.48 0.04 -0.55 8.41 8.14 1xrzA28 HIS 26 HA -0.14 0.18 0.89 -0.75 4.63 4.80 1xrzA28 HIS 26 HB2 -0.17 0.01 0.13 -0.04 3.26 3.20 1xrzA28 HIS 26 HB3 -0.43 0.00 -0.03 -0.04 3.20 2.70 1xrzA28 HIS 26 HD2 0.04 -0.05 -0.02 -0.04 6.97 6.89 1xrzA28 HIS 26 HE1 0.09 0.01 -0.08 -0.04 7.75 7.72 1xrzA28 SER 27 H -0.04 0.48 0.02 -0.55 8.46 8.37 1xrzA28 SER 27 HA -0.06 0.17 0.78 -0.75 4.49 4.63 1xrzA28 SER 27 HB2 -0.09 -0.01 -0.15 -0.04 3.95 3.66 1xrzA28 SER 27 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.85 1xrzA28 LYS 28 H -0.05 0.14 -0.15 -0.55 8.42 7.81 1xrzA28 LYS 28 HA -0.04 0.08 0.42 -0.75 4.32 4.03 1xrzA28 LYS 28 HB2 -0.03 -0.04 0.14 -0.04 1.87 1.90 1xrzA28 LYS 28 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 1xrzA28 LYS 28 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 1xrzA28 LYS 28 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.39 1xrzA28 LYS 28 HD2 -0.04 0.09 0.08 -0.04 1.69 1.77 1xrzA28 LYS 28 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1xrzA28 LYS 28 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1xrzA28 LYS 28 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1xrzA28 GLU 29 H -0.03 0.61 0.40 -0.55 8.60 9.04 1xrzA28 GLU 29 HA -0.01 -0.03 0.46 -0.75 4.29 3.97 1xrzA28 GLU 29 HB2 -0.01 -0.07 0.03 -0.04 2.09 2.00 1xrzA28 GLU 29 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1xrzA28 GLU 29 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.15 1xrzA28 GLU 29 HG3 -0.01 -0.04 -0.06 -0.04 2.34 2.19 1xrzA28 LYS 30 H -0.00 0.07 0.06 -0.55 8.42 8.00 1xrzA28 LYS 30 HA -0.00 0.05 0.23 -0.75 4.32 3.85 1xrzA28 LYS 30 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 1xrzA28 LYS 30 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 1xrzA28 LYS 30 HG2 0.00 0.01 0.01 -0.04 1.46 1.43 1xrzA28 LYS 30 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 1xrzA28 LYS 30 HD2 -0.00 -0.01 -0.42 -0.04 1.69 1.21 1xrzA28 LYS 30 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1xrzA28 LYS 30 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1xrzA28 LYS 30 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92