============================================================================= 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 -1.966 9.818 -7.389 -99.200 -91.000 TYR 7 0.840 -1.009 -4.136 -5.798 -99.200 -91.000 HIS 20 0.900 2.015 1.044 -0.049 -99.200 -91.000 HIS 25 0.900 0.663 -3.921 -0.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA7 LYS 1 HA 0.02 -0.05 0.25 -0.75 4.32 3.78 1xrzA7 LYS 1 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 1xrzA7 LYS 1 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 1xrzA7 LYS 1 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1xrzA7 LYS 1 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.47 1xrzA7 LYS 1 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1xrzA7 LYS 1 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1xrzA7 LYS 1 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1xrzA7 LYS 1 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1xrzA7 THR 2 H -0.00 0.12 0.13 -0.55 8.28 7.98 1xrzA7 THR 2 HA 0.17 0.18 1.01 -0.75 4.39 4.99 1xrzA7 THR 2 HB 0.07 0.08 0.24 -0.04 4.32 4.67 1xrzA7 THR 2 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 1xrzA7 TYR 3 H 0.24 0.61 0.29 -0.55 8.29 8.88 1xrzA7 TYR 3 HA 0.00 0.19 0.72 -0.75 4.56 4.71 1xrzA7 TYR 3 HB2 0.01 -0.17 -0.12 -0.04 3.06 2.74 1xrzA7 TYR 3 HB3 0.01 0.03 0.07 -0.04 2.98 3.05 1xrzA7 TYR 3 HD2 0.01 -0.01 -0.30 -0.04 7.15 6.81 1xrzA7 TYR 3 HE2 0.01 0.11 -0.15 -0.04 6.85 6.77 1xrzA7 GLN 4 H 0.14 0.25 0.19 -0.55 8.47 8.51 1xrzA7 GLN 4 HA 0.05 0.10 0.77 -0.75 4.36 4.53 1xrzA7 GLN 4 HB2 0.03 0.02 0.01 -0.04 2.15 2.16 1xrzA7 GLN 4 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1xrzA7 GLN 4 HG2 0.02 -0.04 -0.54 -0.04 2.40 1.80 1xrzA7 GLN 4 HG3 0.01 0.02 -0.09 -0.04 2.39 2.29 1xrzA7 GLN 4 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1xrzA7 GLN 4 HE22 0.01 -0.00 -0.10 -0.04 7.69 7.56 1xrzA7 CYS 5 H 0.05 0.10 0.15 -0.55 8.50 8.26 1xrzA7 CYS 5 HA 0.16 0.12 0.62 -0.75 4.58 4.73 1xrzA7 CYS 5 HB2 0.12 0.07 0.04 -0.04 2.97 3.15 1xrzA7 CYS 5 HB3 0.16 0.11 -0.05 -0.04 2.97 3.14 1xrzA7 GLN 6 H 0.23 0.11 0.14 -0.55 8.47 8.39 1xrzA7 GLN 6 HA -0.10 0.25 0.74 -0.75 4.36 4.49 1xrzA7 GLN 6 HB2 -0.27 -0.02 0.06 -0.04 2.15 1.87 1xrzA7 GLN 6 HB3 -0.28 0.05 0.16 -0.04 2.02 1.90 1xrzA7 GLN 6 HG2 0.07 -0.06 -0.10 -0.04 2.40 2.27 1xrzA7 GLN 6 HG3 0.01 0.00 -0.01 -0.04 2.39 2.34 1xrzA7 GLN 6 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1xrzA7 GLN 6 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1xrzA7 TYR 7 H 0.10 -0.14 -0.14 -0.55 8.29 7.56 1xrzA7 TYR 7 HA -0.13 0.23 0.80 -0.75 4.56 4.70 1xrzA7 TYR 7 HB2 -0.96 -0.12 0.04 -0.04 3.06 1.99 1xrzA7 TYR 7 HB3 -0.62 0.08 0.00 -0.04 2.98 2.40 1xrzA7 TYR 7 HD2 -0.09 -0.09 -0.04 -0.04 7.15 6.89 1xrzA7 TYR 7 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 1xrzA7 CYS 8 H 0.15 -0.16 0.05 -0.55 8.50 8.00 1xrzA7 CYS 8 HA 0.08 0.28 0.75 -0.75 4.58 4.94 1xrzA7 CYS 8 HB2 0.18 0.02 0.15 -0.04 2.97 3.27 1xrzA7 CYS 8 HB3 0.36 0.07 -0.05 -0.04 2.97 3.31 1xrzA7 GLU 9 H 0.09 0.19 0.07 -0.55 8.60 8.40 1xrzA7 GLU 9 HA 0.04 0.25 0.69 -0.75 4.29 4.51 1xrzA7 GLU 9 HB2 0.03 0.05 -0.05 -0.04 2.09 2.08 1xrzA7 GLU 9 HB3 0.04 0.02 0.12 -0.04 1.99 2.12 1xrzA7 GLU 9 HG2 0.02 -0.00 0.08 -0.04 2.34 2.40 1xrzA7 GLU 9 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1xrzA7 ARG 11 H -0.06 0.17 0.13 -0.55 8.46 8.15 1xrzA7 ARG 11 HA 0.02 -0.02 0.29 -0.75 4.34 3.88 1xrzA7 ARG 11 HB2 0.03 0.09 0.11 -0.04 1.90 2.08 1xrzA7 ARG 11 HB3 0.01 -0.04 0.06 -0.04 1.80 1.78 1xrzA7 ARG 11 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 1xrzA7 ARG 11 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.63 1xrzA7 ARG 11 HD2 -0.00 0.02 0.11 -0.04 3.22 3.30 1xrzA7 ARG 11 HD3 -0.02 -0.03 0.48 -0.04 3.22 3.61 1xrzA7 SER 12 H 0.08 0.37 0.05 -0.55 8.46 8.41 1xrzA7 SER 12 HA -0.02 0.19 0.70 -0.75 4.49 4.61 1xrzA7 SER 12 HB2 -0.07 0.12 -0.03 -0.04 3.95 3.92 1xrzA7 SER 12 HB3 -0.10 -0.25 0.12 -0.04 3.93 3.66 1xrzA7 ALA 13 H -0.06 -0.05 0.21 -0.55 8.40 7.96 1xrzA7 ALA 13 HA 0.14 0.30 0.97 -0.75 4.34 4.99 1xrzA7 ALA 13 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1xrzA7 ASP 14 H -0.19 -0.21 0.19 -0.55 8.40 7.65 1xrzA7 ASP 14 HA -0.29 0.33 0.78 -0.75 4.63 4.70 1xrzA7 ASP 14 HB2 -0.08 0.18 -0.03 -0.04 2.71 2.74 1xrzA7 ASP 14 HB3 -0.13 -0.07 0.07 -0.04 2.70 2.52 1xrzA7 SER 15 H -0.25 0.16 0.17 -0.55 8.46 8.00 1xrzA7 SER 15 HA -0.35 0.22 0.71 -0.75 4.49 4.31 1xrzA7 SER 15 HB2 -0.04 -0.05 0.17 -0.04 3.95 3.99 1xrzA7 SER 15 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 1xrzA7 SER 16 H -0.08 0.14 0.15 -0.55 8.46 8.12 1xrzA7 SER 16 HA -0.02 0.12 0.38 -0.75 4.49 4.22 1xrzA7 SER 16 HB2 -0.03 0.06 0.14 -0.04 3.95 4.09 1xrzA7 SER 16 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.89 1xrzA7 ASN 17 H -0.10 -0.02 -0.43 -0.55 8.53 7.43 1xrzA7 ASN 17 HA -0.03 0.12 0.35 -0.75 4.76 4.45 1xrzA7 ASN 17 HB2 -0.06 0.04 0.04 -0.04 2.88 2.86 1xrzA7 ASN 17 HB3 -0.12 -0.08 -0.04 -0.04 2.79 2.50 1xrzA7 ASN 17 HD21 -0.02 0.02 0.02 -0.04 7.03 7.00 1xrzA7 ASN 17 HD22 -0.02 0.08 -0.00 -0.04 7.74 7.76 1xrzA7 LEU 18 H -0.11 0.16 -0.38 -0.55 8.37 7.50 1xrzA7 LEU 18 HA 0.06 0.03 0.36 -0.75 4.35 4.05 1xrzA7 LEU 18 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 1xrzA7 LEU 18 HB3 0.01 0.09 0.12 -0.04 1.64 1.82 1xrzA7 LEU 18 HG 0.19 -0.07 -0.12 -0.04 1.64 1.60 1xrzA7 LEU 18 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.72 1xrzA7 LEU 18 HD23 0.15 -0.00 0.03 -0.04 0.89 1.02 1xrzA7 LYS 19 H 0.01 0.52 -0.15 -0.55 8.42 8.24 1xrzA7 LYS 19 HA 0.05 -0.01 0.37 -0.75 4.32 3.97 1xrzA7 LYS 19 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1xrzA7 LYS 19 HB3 0.00 0.14 0.19 -0.04 1.79 2.09 1xrzA7 LYS 19 HG2 0.00 0.03 -0.32 -0.04 1.46 1.12 1xrzA7 LYS 19 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1xrzA7 LYS 19 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1xrzA7 LYS 19 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 1xrzA7 LYS 19 HE2 -0.01 0.13 0.08 -0.04 2.99 3.15 1xrzA7 LYS 19 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1xrzA7 THR 20 H 0.01 0.54 -0.17 -0.55 8.28 8.10 1xrzA7 THR 20 HA -0.02 0.02 0.33 -0.75 4.39 3.97 1xrzA7 THR 20 HB 0.01 0.12 0.17 -0.04 4.32 4.59 1xrzA7 THR 20 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 1xrzA7 HIS 21 H 0.09 0.50 -0.10 -0.55 8.41 8.35 1xrzA7 HIS 21 HA -0.05 -0.00 0.33 -0.75 4.63 4.16 1xrzA7 HIS 21 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.28 1xrzA7 HIS 21 HB3 0.01 0.14 0.21 -0.04 3.20 3.51 1xrzA7 HIS 21 HD2 0.13 -0.02 -0.08 -0.04 6.97 6.95 1xrzA7 HIS 21 HE1 -0.05 0.03 -0.06 -0.04 7.75 7.62 1xrzA7 ILE 22 H 0.04 0.70 -0.16 -0.55 8.25 8.28 1xrzA7 ILE 22 HA -0.21 -0.07 0.47 -0.75 4.18 3.62 1xrzA7 ILE 22 HB -0.01 0.21 0.23 -0.04 1.89 2.28 1xrzA7 ILE 22 HG12 0.21 -0.12 0.02 -0.04 1.49 1.56 1xrzA7 ILE 22 HG13 0.25 0.10 0.03 -0.04 1.21 1.56 1xrzA7 ILE 22 HG23 -0.33 -0.02 -0.10 -0.04 0.93 0.44 1xrzA7 ILE 22 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.96 1xrzA7 LYS 23 H -0.08 0.72 0.06 -0.55 8.42 8.56 1xrzA7 LYS 23 HA -0.10 -0.09 0.48 -0.75 4.32 3.85 1xrzA7 LYS 23 HB2 -0.05 0.08 0.11 -0.04 1.87 1.97 1xrzA7 LYS 23 HB3 -0.05 -0.01 0.20 -0.04 1.79 1.88 1xrzA7 LYS 23 HG2 -0.05 -0.07 0.05 -0.04 1.46 1.35 1xrzA7 LYS 23 HG3 -0.04 0.09 0.07 -0.04 1.46 1.55 1xrzA7 LYS 23 HD2 -0.02 0.03 0.04 -0.04 1.69 1.69 1xrzA7 LYS 23 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1xrzA7 LYS 23 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.78 1xrzA7 LYS 23 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1xrzA7 THR 24 H -0.21 0.22 -1.02 -0.55 8.28 6.71 1xrzA7 THR 24 HA -0.09 0.13 0.84 -0.75 4.39 4.52 1xrzA7 THR 24 HB -0.15 0.04 0.15 -0.04 4.32 4.33 1xrzA7 THR 24 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.04 1xrzA7 LYS 25 H -0.43 0.52 0.29 -0.55 8.42 8.25 1xrzA7 LYS 25 HA -0.20 0.18 0.82 -0.75 4.32 4.37 1xrzA7 LYS 25 HB2 -0.77 -0.01 0.09 -0.04 1.87 1.14 1xrzA7 LYS 25 HB3 -0.33 -0.02 0.09 -0.04 1.79 1.48 1xrzA7 LYS 25 HG2 -0.12 0.06 -0.05 -0.04 1.46 1.31 1xrzA7 LYS 25 HG3 -0.18 -0.03 -0.12 -0.04 1.46 1.09 1xrzA7 LYS 25 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1xrzA7 LYS 25 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 1xrzA7 LYS 25 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1xrzA7 LYS 25 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1xrzA7 HIS 26 H -0.38 0.40 0.30 -0.55 8.41 8.18 1xrzA7 HIS 26 HA -0.13 0.17 0.83 -0.75 4.63 4.74 1xrzA7 HIS 26 HB2 -0.48 0.03 0.12 -0.04 3.26 2.90 1xrzA7 HIS 26 HB3 -0.45 -0.01 0.00 -0.04 3.20 2.69 1xrzA7 HIS 26 HD2 -0.27 -0.06 0.00 -0.04 6.97 6.60 1xrzA7 HIS 26 HE1 0.08 0.01 -0.12 -0.04 7.75 7.68 1xrzA7 SER 27 H -0.15 0.29 0.16 -0.55 8.46 8.21 1xrzA7 SER 27 HA -0.08 -0.07 0.34 -0.75 4.49 3.93 1xrzA7 SER 27 HB2 -0.06 0.01 -0.19 -0.04 3.95 3.68 1xrzA7 SER 27 HB3 -0.05 0.01 -0.05 -0.04 3.93 3.80 1xrzA7 LYS 28 H -0.07 0.03 0.02 -0.55 8.42 7.85 1xrzA7 LYS 28 HA -0.02 0.15 0.75 -0.75 4.32 4.45 1xrzA7 LYS 28 HB2 -0.02 -0.03 -0.01 -0.04 1.87 1.76 1xrzA7 LYS 28 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 1xrzA7 LYS 28 HG2 -0.13 -0.04 -0.32 -0.04 1.46 0.93 1xrzA7 LYS 28 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.30 1xrzA7 LYS 28 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.66 1xrzA7 LYS 28 HD3 -0.00 0.11 -0.04 -0.04 1.68 1.70 1xrzA7 LYS 28 HE2 0.19 -0.04 -0.05 -0.04 2.99 3.05 1xrzA7 LYS 28 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1xrzA7 GLU 29 H -0.00 0.04 0.11 -0.55 8.60 8.20 1xrzA7 GLU 29 HA -0.00 0.18 0.79 -0.75 4.29 4.50 1xrzA7 GLU 29 HB2 -0.01 0.09 -0.13 -0.04 2.09 2.00 1xrzA7 GLU 29 HB3 -0.00 -0.11 0.11 -0.04 1.99 1.95 1xrzA7 GLU 29 HG2 -0.00 -0.01 -0.26 -0.04 2.34 2.04 1xrzA7 GLU 29 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.32 1xrzA7 LYS 30 H 0.00 0.03 0.10 -0.55 8.42 8.00 1xrzA7 LYS 30 HA 0.01 0.25 0.65 -0.75 4.32 4.48 1xrzA7 LYS 30 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 1xrzA7 LYS 30 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 1xrzA7 LYS 30 HG2 0.00 0.07 -0.06 -0.04 1.46 1.43 1xrzA7 LYS 30 HG3 0.00 -0.05 -0.19 -0.04 1.46 1.19 1xrzA7 LYS 30 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1xrzA7 LYS 30 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1xrzA7 LYS 30 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1xrzA7 LYS 30 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94