============================================================================= 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 -4.445 10.130 -7.901 -99.200 -91.000 TYR 7 0.840 -0.691 -4.876 -5.308 -99.200 -91.000 HIS 20 0.900 2.120 0.991 -0.145 -99.200 -91.000 HIS 25 0.900 0.610 -3.952 -0.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA20 LYS 1 HA -0.02 -0.07 0.19 -0.75 4.32 3.67 1xrzA20 LYS 1 HB2 -0.13 -0.03 0.11 -0.04 1.87 1.79 1xrzA20 LYS 1 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 1xrzA20 LYS 1 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 1xrzA20 LYS 1 HG3 -0.06 0.04 -0.25 -0.04 1.46 1.14 1xrzA20 LYS 1 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1xrzA20 LYS 1 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1xrzA20 LYS 1 HE2 -0.23 -0.01 0.03 -0.04 2.99 2.74 1xrzA20 LYS 1 HE3 -0.17 -0.03 0.00 -0.04 2.99 2.76 1xrzA20 THR 2 H -0.10 0.10 0.13 -0.55 8.28 7.86 1xrzA20 THR 2 HA 0.15 0.14 0.94 -0.75 4.39 4.86 1xrzA20 THR 2 HB 0.02 0.08 -0.08 -0.04 4.32 4.29 1xrzA20 THR 2 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.05 1xrzA20 TYR 3 H 0.19 -0.04 0.24 -0.55 8.29 8.13 1xrzA20 TYR 3 HA 0.00 0.20 0.71 -0.75 4.56 4.73 1xrzA20 TYR 3 HB2 0.01 -0.11 -0.06 -0.04 3.06 2.86 1xrzA20 TYR 3 HB3 0.01 0.08 0.07 -0.04 2.98 3.11 1xrzA20 TYR 3 HD2 0.01 -0.08 -0.19 -0.04 7.15 6.84 1xrzA20 TYR 3 HE2 0.00 0.11 -0.09 -0.04 6.85 6.83 1xrzA20 GLN 4 H 0.13 0.18 0.15 -0.55 8.47 8.38 1xrzA20 GLN 4 HA 0.05 0.13 0.80 -0.75 4.36 4.58 1xrzA20 GLN 4 HB2 0.04 0.03 0.07 -0.04 2.15 2.25 1xrzA20 GLN 4 HB3 0.04 0.09 0.14 -0.04 2.02 2.25 1xrzA20 GLN 4 HG2 0.01 -0.08 -0.28 -0.04 2.40 2.01 1xrzA20 GLN 4 HG3 0.01 0.05 -0.04 -0.04 2.39 2.37 1xrzA20 GLN 4 HE21 0.03 -0.14 0.14 -0.04 6.97 6.96 1xrzA20 GLN 4 HE22 0.01 0.15 -0.16 -0.04 7.69 7.65 1xrzA20 CYS 5 H 0.06 0.06 0.14 -0.55 8.50 8.21 1xrzA20 CYS 5 HA 0.13 0.12 0.58 -0.75 4.58 4.66 1xrzA20 CYS 5 HB2 0.10 0.07 0.04 -0.04 2.97 3.14 1xrzA20 CYS 5 HB3 0.16 0.09 -0.08 -0.04 2.97 3.10 1xrzA20 GLN 6 H 0.25 0.12 0.12 -0.55 8.47 8.41 1xrzA20 GLN 6 HA 0.01 0.24 0.70 -0.75 4.36 4.55 1xrzA20 GLN 6 HB2 0.15 -0.02 0.06 -0.04 2.15 2.30 1xrzA20 GLN 6 HB3 -0.08 0.04 0.15 -0.04 2.02 2.10 1xrzA20 GLN 6 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 1xrzA20 GLN 6 HG3 0.04 0.07 -0.08 -0.04 2.39 2.38 1xrzA20 GLN 6 HE21 0.12 -0.02 -0.02 -0.04 6.97 7.02 1xrzA20 GLN 6 HE22 0.16 0.04 -0.01 -0.04 7.69 7.84 1xrzA20 TYR 7 H 0.18 -0.13 -0.22 -0.55 8.29 7.57 1xrzA20 TYR 7 HA -0.15 0.22 0.79 -0.75 4.56 4.67 1xrzA20 TYR 7 HB2 -0.79 -0.15 0.06 -0.04 3.06 2.14 1xrzA20 TYR 7 HB3 -0.90 0.08 -0.04 -0.04 2.98 2.07 1xrzA20 TYR 7 HD2 -0.13 -0.12 -0.14 -0.04 7.15 6.72 1xrzA20 TYR 7 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.69 1xrzA20 CYS 8 H 0.17 -0.15 0.04 -0.55 8.50 8.01 1xrzA20 CYS 8 HA 0.08 0.28 0.73 -0.75 4.58 4.93 1xrzA20 CYS 8 HB2 0.18 0.02 0.14 -0.04 2.97 3.27 1xrzA20 CYS 8 HB3 0.35 0.08 -0.05 -0.04 2.97 3.31 1xrzA20 GLU 9 H 0.09 0.20 0.07 -0.55 8.60 8.42 1xrzA20 GLU 9 HA 0.04 0.22 0.71 -0.75 4.29 4.51 1xrzA20 GLU 9 HB2 0.03 0.05 -0.03 -0.04 2.09 2.10 1xrzA20 GLU 9 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 1xrzA20 GLU 9 HG2 0.02 -0.01 0.07 -0.04 2.34 2.37 1xrzA20 GLU 9 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1xrzA20 ARG 11 H -0.05 0.16 0.14 -0.55 8.46 8.16 1xrzA20 ARG 11 HA 0.01 0.16 0.39 -0.75 4.34 4.14 1xrzA20 ARG 11 HB2 -0.01 0.00 0.04 -0.04 1.90 1.90 1xrzA20 ARG 11 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 1xrzA20 ARG 11 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 1xrzA20 ARG 11 HG3 -0.00 0.05 -0.25 -0.04 1.67 1.43 1xrzA20 ARG 11 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1xrzA20 ARG 11 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1xrzA20 SER 12 H 0.05 0.18 0.16 -0.55 8.46 8.31 1xrzA20 SER 12 HA -0.00 0.24 0.92 -0.75 4.49 4.89 1xrzA20 SER 12 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 1xrzA20 SER 12 HB3 0.01 -0.13 0.04 -0.04 3.93 3.81 1xrzA20 ALA 13 H 0.12 0.07 0.17 -0.55 8.40 8.21 1xrzA20 ALA 13 HA 0.12 0.17 0.55 -0.75 4.34 4.42 1xrzA20 ALA 13 HB3 0.04 0.01 0.22 -0.04 1.41 1.64 1xrzA20 ASP 14 H 0.03 0.07 -0.08 -0.55 8.40 7.87 1xrzA20 ASP 14 HA -0.05 0.32 0.80 -0.75 4.63 4.94 1xrzA20 ASP 14 HB2 0.01 0.16 -0.04 -0.04 2.71 2.80 1xrzA20 ASP 14 HB3 -0.01 -0.10 0.04 -0.04 2.70 2.59 1xrzA20 SER 15 H -0.10 0.26 0.07 -0.55 8.46 8.14 1xrzA20 SER 15 HA -0.09 0.12 0.76 -0.75 4.49 4.54 1xrzA20 SER 15 HB2 -0.24 0.07 0.01 -0.04 3.95 3.75 1xrzA20 SER 15 HB3 -0.11 0.06 0.17 -0.04 3.93 4.01 1xrzA20 SER 16 H -0.02 0.07 -0.33 -0.55 8.46 7.63 1xrzA20 SER 16 HA -0.01 0.27 0.83 -0.75 4.49 4.83 1xrzA20 SER 16 HB2 -0.01 0.10 0.02 -0.04 3.95 4.02 1xrzA20 SER 16 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.92 1xrzA20 ASN 17 H -0.00 0.13 0.09 -0.55 8.53 8.20 1xrzA20 ASN 17 HA 0.02 0.13 0.39 -0.75 4.76 4.54 1xrzA20 ASN 17 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 1xrzA20 ASN 17 HB3 0.00 -0.06 0.11 -0.04 2.79 2.80 1xrzA20 ASN 17 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1xrzA20 ASN 17 HD22 0.00 0.06 0.02 -0.04 7.74 7.79 1xrzA20 LEU 18 H 0.01 -0.03 -0.36 -0.55 8.37 7.45 1xrzA20 LEU 18 HA 0.07 0.15 0.44 -0.75 4.35 4.25 1xrzA20 LEU 18 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1xrzA20 LEU 18 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1xrzA20 LEU 18 HG 0.12 -0.04 -0.13 -0.04 1.64 1.55 1xrzA20 LEU 18 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1xrzA20 LEU 18 HD23 0.06 0.05 -0.11 -0.04 0.89 0.86 1xrzA20 LYS 19 H 0.02 0.07 -0.37 -0.55 8.42 7.58 1xrzA20 LYS 19 HA 0.04 0.06 0.41 -0.75 4.32 4.08 1xrzA20 LYS 19 HB2 0.01 0.03 0.04 -0.04 1.87 1.90 1xrzA20 LYS 19 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 1xrzA20 LYS 19 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1xrzA20 LYS 19 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 1xrzA20 LYS 19 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1xrzA20 LYS 19 HD3 -0.00 0.00 -0.19 -0.04 1.68 1.45 1xrzA20 LYS 19 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1xrzA20 LYS 19 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1xrzA20 THR 20 H 0.02 0.48 -0.11 -0.55 8.28 8.13 1xrzA20 THR 20 HA -0.01 0.04 0.34 -0.75 4.39 4.00 1xrzA20 THR 20 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1xrzA20 THR 20 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1xrzA20 HIS 21 H 0.10 0.41 -0.36 -0.55 8.41 8.02 1xrzA20 HIS 21 HA -0.06 0.00 0.33 -0.75 4.63 4.16 1xrzA20 HIS 21 HB2 -0.02 0.04 0.13 -0.04 3.26 3.37 1xrzA20 HIS 21 HB3 -0.00 0.07 0.25 -0.04 3.20 3.47 1xrzA20 HIS 21 HD2 0.09 -0.01 -0.02 -0.04 6.97 6.98 1xrzA20 HIS 21 HE1 -0.08 0.03 -0.07 -0.04 7.75 7.59 1xrzA20 ILE 22 H 0.04 0.56 -0.12 -0.55 8.25 8.18 1xrzA20 ILE 22 HA -0.27 -0.07 0.40 -0.75 4.18 3.48 1xrzA20 ILE 22 HB -0.04 0.17 0.22 -0.04 1.89 2.20 1xrzA20 ILE 22 HG12 0.10 -0.13 0.05 -0.04 1.49 1.47 1xrzA20 ILE 22 HG13 0.21 0.15 0.13 -0.04 1.21 1.67 1xrzA20 ILE 22 HG23 -0.42 0.00 -0.10 -0.04 0.93 0.37 1xrzA20 ILE 22 HD13 0.17 -0.02 -0.02 -0.04 0.88 0.97 1xrzA20 LYS 23 H -0.09 0.53 -0.04 -0.55 8.42 8.27 1xrzA20 LYS 23 HA -0.09 -0.03 0.42 -0.75 4.32 3.86 1xrzA20 LYS 23 HB2 -0.05 0.10 0.14 -0.04 1.87 2.02 1xrzA20 LYS 23 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 1xrzA20 LYS 23 HG2 -0.04 0.09 0.09 -0.04 1.46 1.56 1xrzA20 LYS 23 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.33 1xrzA20 LYS 23 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1xrzA20 LYS 23 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.62 1xrzA20 LYS 23 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 1xrzA20 LYS 23 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xrzA20 THR 24 H -0.14 0.50 -0.26 -0.55 8.28 7.83 1xrzA20 THR 24 HA -0.09 0.09 0.67 -0.75 4.39 4.31 1xrzA20 THR 24 HB -0.07 -0.05 0.01 -0.04 4.32 4.17 1xrzA20 THR 24 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.10 1xrzA20 LYS 25 H -0.37 0.64 0.17 -0.55 8.42 8.31 1xrzA20 LYS 25 HA -0.21 0.16 0.76 -0.75 4.32 4.28 1xrzA20 LYS 25 HB2 -0.85 -0.03 0.01 -0.04 1.87 0.95 1xrzA20 LYS 25 HB3 -0.32 -0.04 0.09 -0.04 1.79 1.48 1xrzA20 LYS 25 HG2 -0.13 0.04 -0.14 -0.04 1.46 1.19 1xrzA20 LYS 25 HG3 -0.23 0.05 0.00 -0.04 1.46 1.24 1xrzA20 LYS 25 HD2 0.14 -0.05 -0.02 -0.04 1.69 1.71 1xrzA20 LYS 25 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1xrzA20 LYS 25 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1xrzA20 LYS 25 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1xrzA20 HIS 26 H -0.33 0.44 0.13 -0.55 8.41 8.11 1xrzA20 HIS 26 HA -0.12 0.16 0.81 -0.75 4.63 4.73 1xrzA20 HIS 26 HB2 -0.60 0.05 0.13 -0.04 3.26 2.79 1xrzA20 HIS 26 HB3 -0.46 -0.03 -0.02 -0.04 3.20 2.64 1xrzA20 HIS 26 HD2 -0.38 -0.06 -0.02 -0.04 6.97 6.46 1xrzA20 HIS 26 HE1 0.08 0.00 -0.11 -0.04 7.75 7.68 1xrzA20 SER 27 H -0.15 0.37 0.12 -0.55 8.46 8.26 1xrzA20 SER 27 HA -0.07 -0.00 0.33 -0.75 4.49 3.99 1xrzA20 SER 27 HB2 -0.07 0.24 0.02 -0.04 3.95 4.09 1xrzA20 SER 27 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.77 1xrzA20 LYS 28 H -0.05 0.02 -0.18 -0.55 8.42 7.66 1xrzA20 LYS 28 HA 0.03 0.19 0.84 -0.75 4.32 4.62 1xrzA20 LYS 28 HB2 0.08 0.17 -0.08 -0.04 1.87 2.00 1xrzA20 LYS 28 HB3 0.18 -0.07 -0.11 -0.04 1.79 1.76 1xrzA20 LYS 28 HG2 0.09 0.01 -0.18 -0.04 1.46 1.34 1xrzA20 LYS 28 HG3 0.05 -0.07 0.13 -0.04 1.46 1.53 1xrzA20 LYS 28 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1xrzA20 LYS 28 HD3 0.07 0.04 -0.00 -0.04 1.68 1.74 1xrzA20 LYS 28 HE2 0.13 -0.04 -0.09 -0.04 2.99 2.94 1xrzA20 LYS 28 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 1xrzA20 GLU 29 H 0.04 0.18 0.09 -0.55 8.60 8.37 1xrzA20 GLU 29 HA 0.04 0.17 0.78 -0.75 4.29 4.52 1xrzA20 GLU 29 HB2 0.02 -0.01 0.16 -0.04 2.09 2.23 1xrzA20 GLU 29 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 1xrzA20 GLU 29 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 1xrzA20 GLU 29 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 1xrzA20 LYS 30 H 0.04 0.08 -0.02 -0.55 8.42 7.97 1xrzA20 LYS 30 HA 0.06 0.22 0.25 -0.75 4.32 4.10 1xrzA20 LYS 30 HB2 0.03 0.02 0.01 -0.04 1.87 1.88 1xrzA20 LYS 30 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 1xrzA20 LYS 30 HG2 0.05 0.00 0.03 -0.04 1.46 1.50 1xrzA20 LYS 30 HG3 0.04 0.03 0.04 -0.04 1.46 1.52 1xrzA20 LYS 30 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1xrzA20 LYS 30 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1xrzA20 LYS 30 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1xrzA20 LYS 30 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96