============================================================================= 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 -2.824 9.476 -8.368 -99.200 -91.000 TYR 7 0.840 -1.050 -4.528 -5.735 -99.200 -91.000 HIS 20 0.900 2.112 0.852 -0.110 -99.200 -91.000 HIS 25 0.900 0.606 -4.140 -0.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA9 LYS 1 HA -0.06 -0.04 0.23 -0.75 4.32 3.69 1xrzA9 LYS 1 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.76 1xrzA9 LYS 1 HB3 -0.22 -0.08 0.09 -0.04 1.79 1.54 1xrzA9 LYS 1 HG2 -0.17 -0.05 -0.02 -0.04 1.46 1.18 1xrzA9 LYS 1 HG3 -0.21 0.27 -0.25 -0.04 1.46 1.22 1xrzA9 LYS 1 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1xrzA9 LYS 1 HD3 -0.07 -0.03 0.00 -0.04 1.68 1.54 1xrzA9 LYS 1 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1xrzA9 LYS 1 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1xrzA9 THR 2 H -0.18 0.10 0.07 -0.55 8.28 7.72 1xrzA9 THR 2 HA 0.07 -0.05 0.38 -0.75 4.39 4.03 1xrzA9 THR 2 HB -0.04 0.08 0.27 -0.04 4.32 4.59 1xrzA9 THR 2 HG23 0.04 -0.02 0.10 -0.04 1.22 1.30 1xrzA9 TYR 3 H 0.19 0.58 0.36 -0.55 8.29 8.87 1xrzA9 TYR 3 HA 0.01 0.19 0.89 -0.75 4.56 4.89 1xrzA9 TYR 3 HB2 0.01 -0.04 0.02 -0.04 3.06 3.01 1xrzA9 TYR 3 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 1xrzA9 TYR 3 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.94 1xrzA9 TYR 3 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 1xrzA9 GLN 4 H 0.09 0.26 0.18 -0.55 8.47 8.45 1xrzA9 GLN 4 HA 0.04 0.07 0.86 -0.75 4.36 4.58 1xrzA9 GLN 4 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 1xrzA9 GLN 4 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1xrzA9 GLN 4 HG2 0.00 -0.05 -0.42 -0.04 2.40 1.89 1xrzA9 GLN 4 HG3 -0.00 0.05 -0.09 -0.04 2.39 2.31 1xrzA9 GLN 4 HE21 0.02 -0.07 0.04 -0.04 6.97 6.93 1xrzA9 GLN 4 HE22 0.01 0.06 -0.33 -0.04 7.69 7.38 1xrzA9 CYS 5 H 0.05 0.07 0.14 -0.55 8.50 8.21 1xrzA9 CYS 5 HA 0.16 0.05 0.41 -0.75 4.58 4.45 1xrzA9 CYS 5 HB2 0.10 0.05 0.07 -0.04 2.97 3.15 1xrzA9 CYS 5 HB3 0.16 0.08 -0.10 -0.04 2.97 3.07 1xrzA9 GLN 6 H 0.24 0.11 0.12 -0.55 8.47 8.39 1xrzA9 GLN 6 HA -0.05 0.26 0.74 -0.75 4.36 4.55 1xrzA9 GLN 6 HB2 -0.06 -0.03 0.11 -0.04 2.15 2.12 1xrzA9 GLN 6 HB3 -0.15 0.04 0.18 -0.04 2.02 2.05 1xrzA9 GLN 6 HG2 0.09 -0.05 -0.04 -0.04 2.40 2.36 1xrzA9 GLN 6 HG3 0.03 -0.01 0.01 -0.04 2.39 2.39 1xrzA9 GLN 6 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 1xrzA9 GLN 6 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1xrzA9 TYR 7 H 0.11 -0.07 -0.40 -0.55 8.29 7.39 1xrzA9 TYR 7 HA -0.13 0.21 0.71 -0.75 4.56 4.60 1xrzA9 TYR 7 HB2 -0.47 -0.16 0.03 -0.04 3.06 2.42 1xrzA9 TYR 7 HB3 -0.88 0.08 -0.03 -0.04 2.98 2.11 1xrzA9 TYR 7 HD2 -0.10 -0.11 -0.09 -0.04 7.15 6.81 1xrzA9 TYR 7 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.75 1xrzA9 CYS 8 H 0.18 -0.15 0.01 -0.55 8.50 8.00 1xrzA9 CYS 8 HA 0.09 0.28 0.72 -0.75 4.58 4.91 1xrzA9 CYS 8 HB2 0.18 0.01 0.15 -0.04 2.97 3.27 1xrzA9 CYS 8 HB3 0.38 0.08 -0.07 -0.04 2.97 3.31 1xrzA9 GLU 9 H 0.09 0.18 0.07 -0.55 8.60 8.40 1xrzA9 GLU 9 HA 0.04 0.26 0.71 -0.75 4.29 4.55 1xrzA9 GLU 9 HB2 0.03 0.05 -0.06 -0.04 2.09 2.07 1xrzA9 GLU 9 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1xrzA9 GLU 9 HG2 0.02 -0.01 0.08 -0.04 2.34 2.38 1xrzA9 GLU 9 HG3 0.02 0.05 0.04 -0.04 2.34 2.40 1xrzA9 ARG 11 H -0.04 0.14 0.14 -0.55 8.46 8.15 1xrzA9 ARG 11 HA 0.01 0.05 0.45 -0.75 4.34 4.10 1xrzA9 ARG 11 HB2 0.01 0.03 0.00 -0.04 1.90 1.91 1xrzA9 ARG 11 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.75 1xrzA9 ARG 11 HG2 -0.01 0.01 0.22 -0.04 1.67 1.85 1xrzA9 ARG 11 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1xrzA9 ARG 11 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1xrzA9 ARG 11 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 1xrzA9 SER 12 H 0.05 0.76 0.36 -0.55 8.46 9.09 1xrzA9 SER 12 HA 0.01 0.13 0.73 -0.75 4.49 4.61 1xrzA9 SER 12 HB2 0.04 0.08 0.04 -0.04 3.95 4.07 1xrzA9 SER 12 HB3 0.00 -0.18 0.13 -0.04 3.93 3.84 1xrzA9 ALA 13 H 0.03 0.15 0.19 -0.55 8.40 8.22 1xrzA9 ALA 13 HA 0.14 0.16 0.89 -0.75 4.34 4.77 1xrzA9 ALA 13 HB3 0.04 0.03 0.09 -0.04 1.41 1.54 1xrzA9 ASP 14 H 0.02 0.04 -0.02 -0.55 8.40 7.89 1xrzA9 ASP 14 HA -0.05 0.28 0.72 -0.75 4.63 4.83 1xrzA9 ASP 14 HB2 -0.01 0.18 -0.04 -0.04 2.71 2.80 1xrzA9 ASP 14 HB3 -0.02 -0.09 0.09 -0.04 2.70 2.64 1xrzA9 SER 15 H -0.16 0.25 0.07 -0.55 8.46 8.06 1xrzA9 SER 15 HA -0.32 0.16 0.79 -0.75 4.49 4.36 1xrzA9 SER 15 HB2 -0.28 0.05 0.09 -0.04 3.95 3.76 1xrzA9 SER 15 HB3 -0.35 0.06 0.14 -0.04 3.93 3.75 1xrzA9 SER 16 H -0.09 -0.09 -0.12 -0.55 8.46 7.61 1xrzA9 SER 16 HA -0.04 0.26 0.77 -0.75 4.49 4.73 1xrzA9 SER 16 HB2 -0.04 0.10 -0.03 -0.04 3.95 3.94 1xrzA9 SER 16 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.89 1xrzA9 ASN 17 H -0.04 0.01 0.09 -0.55 8.53 8.05 1xrzA9 ASN 17 HA 0.00 0.15 0.38 -0.75 4.76 4.54 1xrzA9 ASN 17 HB2 -0.02 -0.09 0.09 -0.04 2.88 2.82 1xrzA9 ASN 17 HB3 -0.00 0.13 0.00 -0.04 2.79 2.88 1xrzA9 ASN 17 HD21 -0.00 0.06 0.03 -0.04 7.03 7.07 1xrzA9 ASN 17 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 1xrzA9 LEU 18 H -0.02 0.05 -0.27 -0.55 8.37 7.58 1xrzA9 LEU 18 HA 0.06 0.10 0.31 -0.75 4.35 4.07 1xrzA9 LEU 18 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 1xrzA9 LEU 18 HB3 0.00 0.02 -0.10 -0.04 1.64 1.52 1xrzA9 LEU 18 HG 0.14 -0.02 -0.18 -0.04 1.64 1.54 1xrzA9 LEU 18 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 1xrzA9 LEU 18 HD23 0.12 0.06 -0.30 -0.04 0.89 0.73 1xrzA9 LYS 19 H 0.01 0.03 -0.59 -0.55 8.42 7.31 1xrzA9 LYS 19 HA 0.05 0.06 0.41 -0.75 4.32 4.09 1xrzA9 LYS 19 HB2 -0.00 -0.01 -0.00 -0.04 1.87 1.82 1xrzA9 LYS 19 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 1xrzA9 LYS 19 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 1xrzA9 LYS 19 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1xrzA9 LYS 19 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1xrzA9 LYS 19 HD3 0.01 0.03 -0.02 -0.04 1.68 1.67 1xrzA9 LYS 19 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1xrzA9 LYS 19 HE3 0.03 0.00 -0.00 -0.04 2.99 2.97 1xrzA9 THR 20 H 0.01 0.55 -0.07 -0.55 8.28 8.23 1xrzA9 THR 20 HA -0.01 0.03 0.31 -0.75 4.39 3.97 1xrzA9 THR 20 HB 0.02 0.07 0.14 -0.04 4.32 4.52 1xrzA9 THR 20 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 1xrzA9 HIS 21 H 0.10 0.60 -0.20 -0.55 8.41 8.36 1xrzA9 HIS 21 HA -0.04 -0.00 0.31 -0.75 4.63 4.14 1xrzA9 HIS 21 HB2 -0.01 -0.00 0.05 -0.04 3.26 3.26 1xrzA9 HIS 21 HB3 0.01 0.12 0.16 -0.04 3.20 3.45 1xrzA9 HIS 21 HD2 0.12 0.01 -0.04 -0.04 6.97 7.02 1xrzA9 HIS 21 HE1 -0.07 0.04 -0.07 -0.04 7.75 7.60 1xrzA9 ILE 22 H 0.06 0.55 -0.14 -0.55 8.25 8.18 1xrzA9 ILE 22 HA -0.19 -0.06 0.43 -0.75 4.18 3.61 1xrzA9 ILE 22 HB -0.04 0.16 0.21 -0.04 1.89 2.18 1xrzA9 ILE 22 HG12 0.12 -0.10 0.04 -0.04 1.49 1.51 1xrzA9 ILE 22 HG13 0.26 0.12 0.13 -0.04 1.21 1.67 1xrzA9 ILE 22 HG23 -0.47 -0.00 -0.09 -0.04 0.93 0.33 1xrzA9 ILE 22 HD13 0.22 -0.02 -0.01 -0.04 0.88 1.02 1xrzA9 LYS 23 H -0.07 0.57 -0.06 -0.55 8.42 8.30 1xrzA9 LYS 23 HA -0.08 -0.03 0.37 -0.75 4.32 3.82 1xrzA9 LYS 23 HB2 -0.04 0.15 0.13 -0.04 1.87 2.07 1xrzA9 LYS 23 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.75 1xrzA9 LYS 23 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 1xrzA9 LYS 23 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1xrzA9 LYS 23 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1xrzA9 LYS 23 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1xrzA9 LYS 23 HE2 -0.02 0.00 0.02 -0.04 2.99 2.94 1xrzA9 LYS 23 HE3 -0.04 0.01 0.09 -0.04 2.99 3.01 1xrzA9 THR 24 H -0.16 0.35 -0.61 -0.55 8.28 7.32 1xrzA9 THR 24 HA -0.08 0.13 0.92 -0.75 4.39 4.60 1xrzA9 THR 24 HB -0.06 -0.01 -0.09 -0.04 4.32 4.12 1xrzA9 THR 24 HG23 -0.09 0.03 -0.03 -0.04 1.22 1.10 1xrzA9 LYS 25 H -0.34 0.61 0.26 -0.55 8.42 8.39 1xrzA9 LYS 25 HA -0.19 0.14 0.74 -0.75 4.32 4.26 1xrzA9 LYS 25 HB2 -0.75 0.01 0.05 -0.04 1.87 1.14 1xrzA9 LYS 25 HB3 -0.35 -0.01 0.06 -0.04 1.79 1.45 1xrzA9 LYS 25 HG2 -0.15 -0.01 -0.02 -0.04 1.46 1.24 1xrzA9 LYS 25 HG3 -0.06 -0.04 -0.00 -0.04 1.46 1.32 1xrzA9 LYS 25 HD2 -0.09 0.01 0.03 -0.04 1.69 1.60 1xrzA9 LYS 25 HD3 -0.10 0.08 -0.18 -0.04 1.68 1.44 1xrzA9 LYS 25 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 1xrzA9 LYS 25 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 1xrzA9 HIS 26 H -0.29 0.32 0.11 -0.55 8.41 8.01 1xrzA9 HIS 26 HA -0.10 0.22 0.80 -0.75 4.63 4.80 1xrzA9 HIS 26 HB2 -0.39 0.04 0.18 -0.04 3.26 3.06 1xrzA9 HIS 26 HB3 -0.28 0.04 -0.03 -0.04 3.20 2.88 1xrzA9 HIS 26 HD2 -0.29 -0.06 -0.02 -0.04 6.97 6.55 1xrzA9 HIS 26 HE1 0.09 0.01 -0.13 -0.04 7.75 7.67 1xrzA9 SER 27 H -0.11 0.34 0.07 -0.55 8.46 8.22 1xrzA9 SER 27 HA -0.06 -0.01 0.28 -0.75 4.49 3.95 1xrzA9 SER 27 HB2 -0.05 0.00 -0.02 -0.04 3.95 3.84 1xrzA9 SER 27 HB3 -0.08 0.01 0.01 -0.04 3.93 3.83 1xrzA9 LYS 28 H -0.05 0.01 -0.28 -0.55 8.42 7.55 1xrzA9 LYS 28 HA -0.01 0.21 0.82 -0.75 4.32 4.58 1xrzA9 LYS 28 HB2 -0.02 0.02 -0.10 -0.04 1.87 1.74 1xrzA9 LYS 28 HB3 -0.03 -0.11 0.09 -0.04 1.79 1.71 1xrzA9 LYS 28 HG2 -0.01 -0.05 -0.33 -0.04 1.46 1.02 1xrzA9 LYS 28 HG3 -0.01 0.05 -0.03 -0.04 1.46 1.42 1xrzA9 LYS 28 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1xrzA9 LYS 28 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1xrzA9 LYS 28 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.94 1xrzA9 LYS 28 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1xrzA9 GLU 29 H -0.03 0.02 0.01 -0.55 8.60 8.05 1xrzA9 GLU 29 HA -0.02 -0.09 0.34 -0.75 4.29 3.75 1xrzA9 GLU 29 HB2 -0.03 0.16 -0.06 -0.04 2.09 2.12 1xrzA9 GLU 29 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.92 1xrzA9 GLU 29 HG2 -0.07 -0.18 -0.31 -0.04 2.34 1.74 1xrzA9 GLU 29 HG3 -0.10 0.09 0.04 -0.04 2.34 2.33 1xrzA9 LYS 30 H -0.01 0.03 -0.06 -0.55 8.42 7.82 1xrzA9 LYS 30 HA -0.00 0.28 0.63 -0.75 4.32 4.48 1xrzA9 LYS 30 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.82 1xrzA9 LYS 30 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 1xrzA9 LYS 30 HG2 -0.01 -0.09 -0.31 -0.04 1.46 1.01 1xrzA9 LYS 30 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1xrzA9 LYS 30 HD2 0.00 0.25 -0.17 -0.04 1.69 1.73 1xrzA9 LYS 30 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 1xrzA9 LYS 30 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 1xrzA9 LYS 30 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94