============================================================================= 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 -1.776 9.399 -8.606 -99.200 -91.000 TYR 7 0.840 -0.696 -4.798 -5.289 -99.200 -91.000 HIS 20 0.900 1.966 1.110 -0.059 -99.200 -91.000 HIS 25 0.900 0.568 -3.947 -0.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA5 LYS 1 HA 0.04 -0.04 0.22 -0.75 4.32 3.79 1xrzA5 LYS 1 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.81 1xrzA5 LYS 1 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 1xrzA5 LYS 1 HG2 -0.01 0.01 0.06 -0.04 1.46 1.49 1xrzA5 LYS 1 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 1xrzA5 LYS 1 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1xrzA5 LYS 1 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1xrzA5 LYS 1 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1xrzA5 LYS 1 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1xrzA5 THR 2 H -0.01 0.18 0.12 -0.55 8.28 8.03 1xrzA5 THR 2 HA 0.17 0.21 0.89 -0.75 4.39 4.91 1xrzA5 THR 2 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 1xrzA5 THR 2 HG23 0.06 -0.02 0.03 -0.04 1.22 1.25 1xrzA5 TYR 3 H 0.22 0.04 0.19 -0.55 8.29 8.19 1xrzA5 TYR 3 HA 0.01 0.24 0.85 -0.75 4.56 4.91 1xrzA5 TYR 3 HB2 0.00 -0.29 -0.02 -0.04 3.06 2.71 1xrzA5 TYR 3 HB3 0.01 0.02 -0.04 -0.04 2.98 2.93 1xrzA5 TYR 3 HD2 0.01 -0.04 -0.29 -0.04 7.15 6.80 1xrzA5 TYR 3 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 1xrzA5 GLN 4 H 0.01 0.33 0.14 -0.55 8.47 8.41 1xrzA5 GLN 4 HA 0.04 0.03 0.91 -0.75 4.36 4.58 1xrzA5 GLN 4 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1xrzA5 GLN 4 HB3 0.02 -0.03 -0.13 -0.04 2.02 1.83 1xrzA5 GLN 4 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.33 1xrzA5 GLN 4 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 1xrzA5 GLN 4 HE21 0.01 0.12 0.01 -0.04 6.97 7.07 1xrzA5 GLN 4 HE22 -0.00 -0.10 -0.06 -0.04 7.69 7.49 1xrzA5 CYS 5 H 0.03 0.08 0.13 -0.55 8.50 8.19 1xrzA5 CYS 5 HA 0.16 0.04 0.37 -0.75 4.58 4.40 1xrzA5 CYS 5 HB2 0.10 0.06 0.08 -0.04 2.97 3.17 1xrzA5 CYS 5 HB3 0.15 0.07 -0.07 -0.04 2.97 3.08 1xrzA5 GLN 6 H 0.26 0.11 0.13 -0.55 8.47 8.42 1xrzA5 GLN 6 HA 0.03 0.26 0.77 -0.75 4.36 4.66 1xrzA5 GLN 6 HB2 0.18 -0.03 0.10 -0.04 2.15 2.36 1xrzA5 GLN 6 HB3 -0.01 0.04 0.18 -0.04 2.02 2.19 1xrzA5 GLN 6 HG2 0.10 -0.06 -0.07 -0.04 2.40 2.34 1xrzA5 GLN 6 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 1xrzA5 GLN 6 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1xrzA5 GLN 6 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1xrzA5 TYR 7 H 0.18 -0.09 -0.27 -0.55 8.29 7.56 1xrzA5 TYR 7 HA -0.15 0.22 0.75 -0.75 4.56 4.62 1xrzA5 TYR 7 HB2 -0.61 -0.16 0.04 -0.04 3.06 2.29 1xrzA5 TYR 7 HB3 -1.01 0.07 -0.05 -0.04 2.98 1.96 1xrzA5 TYR 7 HD2 -0.13 -0.14 -0.22 -0.04 7.15 6.62 1xrzA5 TYR 7 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 1xrzA5 CYS 8 H 0.15 -0.15 0.03 -0.55 8.50 7.98 1xrzA5 CYS 8 HA 0.07 0.28 0.72 -0.75 4.58 4.90 1xrzA5 CYS 8 HB2 0.18 0.02 0.13 -0.04 2.97 3.26 1xrzA5 CYS 8 HB3 0.35 0.06 -0.07 -0.04 2.97 3.28 1xrzA5 GLU 9 H 0.09 0.18 0.06 -0.55 8.60 8.39 1xrzA5 GLU 9 HA 0.04 0.28 0.70 -0.75 4.29 4.55 1xrzA5 GLU 9 HB2 0.03 0.05 -0.08 -0.04 2.09 2.05 1xrzA5 GLU 9 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1xrzA5 GLU 9 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1xrzA5 GLU 9 HG3 0.02 0.05 0.03 -0.04 2.34 2.39 1xrzA5 ARG 11 H -0.06 0.22 0.13 -0.55 8.46 8.20 1xrzA5 ARG 11 HA 0.00 -0.09 0.39 -0.75 4.34 3.90 1xrzA5 ARG 11 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1xrzA5 ARG 11 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.70 1xrzA5 ARG 11 HG2 -0.00 0.05 -0.21 -0.04 1.67 1.46 1xrzA5 ARG 11 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 1xrzA5 ARG 11 HD2 0.01 0.00 -0.08 -0.04 3.22 3.11 1xrzA5 ARG 11 HD3 0.01 -0.11 -0.06 -0.04 3.22 3.02 1xrzA5 SER 12 H 0.04 0.58 0.34 -0.55 8.46 8.87 1xrzA5 SER 12 HA -0.02 0.21 0.86 -0.75 4.49 4.79 1xrzA5 SER 12 HB2 0.06 0.09 0.09 -0.04 3.95 4.16 1xrzA5 SER 12 HB3 -0.01 -0.17 -0.12 -0.04 3.93 3.59 1xrzA5 ALA 13 H 0.10 0.35 0.32 -0.55 8.40 8.63 1xrzA5 ALA 13 HA 0.13 -0.20 0.51 -0.75 4.34 4.03 1xrzA5 ALA 13 HB3 0.02 0.05 0.17 -0.04 1.41 1.61 1xrzA5 ASP 14 H -0.07 0.08 -0.72 -0.55 8.40 7.14 1xrzA5 ASP 14 HA -0.38 0.27 0.70 -0.75 4.63 4.46 1xrzA5 ASP 14 HB2 -0.11 0.15 0.00 -0.04 2.71 2.71 1xrzA5 ASP 14 HB3 -0.10 -0.01 -0.03 -0.04 2.70 2.52 1xrzA5 SER 15 H -0.33 0.14 0.14 -0.55 8.46 7.86 1xrzA5 SER 15 HA -0.20 0.22 0.70 -0.75 4.49 4.46 1xrzA5 SER 15 HB2 -0.02 0.07 0.01 -0.04 3.95 3.96 1xrzA5 SER 15 HB3 -0.25 0.12 0.04 -0.04 3.93 3.79 1xrzA5 SER 16 H -0.09 0.13 0.13 -0.55 8.46 8.08 1xrzA5 SER 16 HA -0.01 0.11 0.39 -0.75 4.49 4.23 1xrzA5 SER 16 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 1xrzA5 SER 16 HB3 -0.02 0.10 0.02 -0.04 3.93 3.99 1xrzA5 ASN 17 H -0.05 0.05 -0.25 -0.55 8.53 7.73 1xrzA5 ASN 17 HA -0.00 0.10 0.28 -0.75 4.76 4.38 1xrzA5 ASN 17 HB2 -0.03 0.03 0.03 -0.04 2.88 2.86 1xrzA5 ASN 17 HB3 -0.05 -0.09 -0.16 -0.04 2.79 2.46 1xrzA5 ASN 17 HD21 0.02 -0.06 0.12 -0.04 7.03 7.06 1xrzA5 ASN 17 HD22 -0.01 0.08 0.00 -0.04 7.74 7.78 1xrzA5 LEU 18 H 0.00 0.17 -0.62 -0.55 8.37 7.37 1xrzA5 LEU 18 HA 0.10 0.07 0.49 -0.75 4.35 4.25 1xrzA5 LEU 18 HB2 0.11 0.05 0.01 -0.04 1.64 1.77 1xrzA5 LEU 18 HB3 0.13 0.09 0.07 -0.04 1.64 1.89 1xrzA5 LEU 18 HG 0.17 -0.06 -0.17 -0.04 1.64 1.53 1xrzA5 LEU 18 HD13 0.06 -0.02 -0.26 -0.04 0.93 0.67 1xrzA5 LEU 18 HD23 0.18 0.03 -0.21 -0.04 0.89 0.85 1xrzA5 LYS 19 H 0.05 0.60 0.04 -0.55 8.42 8.56 1xrzA5 LYS 19 HA 0.05 0.01 0.45 -0.75 4.32 4.08 1xrzA5 LYS 19 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1xrzA5 LYS 19 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1xrzA5 LYS 19 HG2 0.07 0.04 0.06 -0.04 1.46 1.59 1xrzA5 LYS 19 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 1xrzA5 LYS 19 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1xrzA5 LYS 19 HD3 0.07 -0.04 0.00 -0.04 1.68 1.68 1xrzA5 LYS 19 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 1xrzA5 LYS 19 HE3 0.08 0.03 -0.01 -0.04 2.99 3.04 1xrzA5 THR 20 H 0.02 0.66 -0.09 -0.55 8.28 8.33 1xrzA5 THR 20 HA -0.02 0.03 0.35 -0.75 4.39 4.01 1xrzA5 THR 20 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 1xrzA5 THR 20 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 1xrzA5 HIS 21 H 0.09 0.33 -0.37 -0.55 8.41 7.92 1xrzA5 HIS 21 HA -0.05 -0.00 0.34 -0.75 4.63 4.17 1xrzA5 HIS 21 HB2 -0.01 0.05 0.15 -0.04 3.26 3.41 1xrzA5 HIS 21 HB3 0.01 0.11 0.27 -0.04 3.20 3.55 1xrzA5 HIS 21 HD2 0.09 -0.04 -0.04 -0.04 6.97 6.94 1xrzA5 HIS 21 HE1 -0.08 0.03 -0.06 -0.04 7.75 7.60 1xrzA5 ILE 22 H 0.02 0.60 -0.13 -0.55 8.25 8.19 1xrzA5 ILE 22 HA -0.31 -0.06 0.41 -0.75 4.18 3.48 1xrzA5 ILE 22 HB -0.09 0.13 0.21 -0.04 1.89 2.10 1xrzA5 ILE 22 HG12 -0.00 -0.11 0.03 -0.04 1.49 1.36 1xrzA5 ILE 22 HG13 0.20 0.12 0.09 -0.04 1.21 1.57 1xrzA5 ILE 22 HG23 -0.67 0.00 -0.13 -0.04 0.93 0.10 1xrzA5 ILE 22 HD13 0.14 -0.02 -0.02 -0.04 0.88 0.94 1xrzA5 LYS 23 H -0.10 0.59 0.05 -0.55 8.42 8.41 1xrzA5 LYS 23 HA -0.09 -0.01 0.38 -0.75 4.32 3.85 1xrzA5 LYS 23 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1xrzA5 LYS 23 HB3 -0.05 0.08 0.12 -0.04 1.79 1.89 1xrzA5 LYS 23 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 1xrzA5 LYS 23 HG3 -0.03 -0.02 0.09 -0.04 1.46 1.45 1xrzA5 LYS 23 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1xrzA5 LYS 23 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 1xrzA5 LYS 23 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1xrzA5 LYS 23 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1xrzA5 THR 24 H -0.15 0.41 -0.57 -0.55 8.28 7.42 1xrzA5 THR 24 HA -0.08 0.11 0.81 -0.75 4.39 4.47 1xrzA5 THR 24 HB -0.07 -0.05 -0.00 -0.04 4.32 4.15 1xrzA5 THR 24 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 1xrzA5 LYS 25 H -0.34 0.62 0.26 -0.55 8.42 8.40 1xrzA5 LYS 25 HA -0.20 0.12 0.68 -0.75 4.32 4.17 1xrzA5 LYS 25 HB2 -0.85 -0.00 0.06 -0.04 1.87 1.04 1xrzA5 LYS 25 HB3 -0.35 -0.05 0.08 -0.04 1.79 1.43 1xrzA5 LYS 25 HG2 -0.23 0.09 0.10 -0.04 1.46 1.37 1xrzA5 LYS 25 HG3 -0.09 -0.07 0.02 -0.04 1.46 1.28 1xrzA5 LYS 25 HD2 -0.11 0.09 -0.25 -0.04 1.69 1.37 1xrzA5 LYS 25 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 1xrzA5 LYS 25 HE2 -0.10 0.02 0.05 -0.04 2.99 2.92 1xrzA5 LYS 25 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1xrzA5 HIS 26 H -0.32 0.47 0.15 -0.55 8.41 8.16 1xrzA5 HIS 26 HA -0.07 0.17 0.77 -0.75 4.63 4.75 1xrzA5 HIS 26 HB2 -0.52 0.01 0.07 -0.04 3.26 2.78 1xrzA5 HIS 26 HB3 -0.21 -0.00 -0.08 -0.04 3.20 2.87 1xrzA5 HIS 26 HD2 -0.36 -0.06 -0.03 -0.04 6.97 6.47 1xrzA5 HIS 26 HE1 0.10 0.01 -0.13 -0.04 7.75 7.68 1xrzA5 SER 27 H -0.14 0.44 0.00 -0.55 8.46 8.22 1xrzA5 SER 27 HA -0.07 -0.01 0.29 -0.75 4.49 3.94 1xrzA5 SER 27 HB2 -0.03 -0.03 0.00 -0.04 3.95 3.85 1xrzA5 SER 27 HB3 -0.07 0.22 -0.13 -0.04 3.93 3.91 1xrzA5 LYS 28 H 0.00 0.26 0.20 -0.55 8.42 8.33 1xrzA5 LYS 28 HA 0.03 0.04 0.82 -0.75 4.32 4.45 1xrzA5 LYS 28 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 1xrzA5 LYS 28 HB3 0.01 0.25 0.07 -0.04 1.79 2.08 1xrzA5 LYS 28 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1xrzA5 LYS 28 HG3 -0.00 -0.07 -0.43 -0.04 1.46 0.91 1xrzA5 LYS 28 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.63 1xrzA5 LYS 28 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1xrzA5 LYS 28 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 1xrzA5 LYS 28 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1xrzA5 GLU 29 H 0.08 0.17 -0.10 -0.55 8.60 8.20 1xrzA5 GLU 29 HA 0.05 0.19 0.79 -0.75 4.29 4.56 1xrzA5 GLU 29 HB2 0.15 -0.04 0.12 -0.04 2.09 2.28 1xrzA5 GLU 29 HB3 0.08 -0.01 0.10 -0.04 1.99 2.11 1xrzA5 GLU 29 HG2 0.12 0.16 -0.29 -0.04 2.34 2.29 1xrzA5 GLU 29 HG3 0.18 -0.08 -0.04 -0.04 2.34 2.36 1xrzA5 LYS 30 H 0.02 0.09 -0.02 -0.55 8.42 7.95 1xrzA5 LYS 30 HA 0.03 0.33 -0.02 -0.75 4.32 3.90 1xrzA5 LYS 30 HB2 0.02 0.04 0.01 -0.04 1.87 1.90 1xrzA5 LYS 30 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 1xrzA5 LYS 30 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1xrzA5 LYS 30 HG3 0.01 0.00 0.03 -0.04 1.46 1.47 1xrzA5 LYS 30 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1xrzA5 LYS 30 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1xrzA5 LYS 30 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1xrzA5 LYS 30 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95