============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -15.859 -3.677 -5.236 -99.200 -91.000 HIS 6 0.900 -20.577 3.522 2.840 -99.200 -91.000 TYR 10 0.840 -15.995 5.976 0.588 -99.200 -91.000 HIS 13 0.900 -13.796 11.215 -6.463 -99.200 -91.000 HIS 14 0.900 -8.145 6.305 -0.190 -99.200 -91.000 PHE 19 1.000 -2.671 5.294 -11.084 -99.200 -91.000 PHE 20 1.000 2.229 12.277 -7.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA9 ASP 1 HA 0.23 -0.07 0.11 -0.75 4.63 4.15 1z0qA9 ASP 1 HB3 0.07 -0.22 0.06 -0.04 2.70 2.57 1z0qA9 ASP 1 HB2 0.07 0.15 -0.04 -0.04 2.71 2.85 1z0qA9 ALA 2 H 0.20 -0.13 0.01 -0.55 8.40 7.94 1z0qA9 ALA 2 HA 0.07 0.38 0.91 -0.75 4.34 4.95 1z0qA9 ALA 2 HB3 0.13 -0.08 0.12 -0.04 1.41 1.54 1z0qA9 GLU 3 H 0.12 -0.04 0.23 -0.55 8.60 8.36 1z0qA9 GLU 3 HA 0.07 0.36 1.00 -0.75 4.29 4.97 1z0qA9 GLU 3 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1z0qA9 GLU 3 HG3 -0.09 0.02 0.16 -0.04 2.34 2.39 1z0qA9 GLU 3 HB2 0.03 0.01 0.04 -0.04 2.09 2.12 1z0qA9 GLU 3 HG2 -0.06 0.02 0.05 -0.04 2.34 2.30 1z0qA9 PHE 4 H 0.24 -0.24 0.14 -0.55 8.34 7.94 1z0qA9 PHE 4 HA 0.08 0.07 0.34 -0.75 4.62 4.35 1z0qA9 PHE 4 HB3 0.04 0.04 -0.09 -0.04 3.06 3.02 1z0qA9 PHE 4 HD2 0.04 -0.08 0.00 -0.04 7.28 7.20 1z0qA9 PHE 4 HE2 0.03 0.00 0.00 -0.04 7.38 7.37 1z0qA9 PHE 4 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1z0qA9 PHE 4 HB2 0.04 -0.01 -0.56 -0.04 3.15 2.58 1z0qA9 ARG 5 H 0.20 0.18 0.14 -0.55 8.46 8.43 1z0qA9 ARG 5 HA 0.09 0.17 0.34 -0.75 4.34 4.19 1z0qA9 ARG 5 HB3 0.07 0.08 -0.02 -0.04 1.80 1.89 1z0qA9 ARG 5 HG3 0.05 0.05 0.05 -0.04 1.67 1.77 1z0qA9 ARG 5 HD3 0.04 0.02 0.12 -0.04 3.22 3.36 1z0qA9 ARG 5 HB2 0.09 -0.08 0.17 -0.04 1.90 2.04 1z0qA9 ARG 5 HG2 0.07 0.01 0.07 -0.04 1.67 1.78 1z0qA9 ARG 5 HD2 0.04 0.02 0.06 -0.04 3.22 3.29 1z0qA9 HIS 6 H 0.25 -0.36 -0.62 -0.55 8.41 7.14 1z0qA9 HIS 6 HA 0.05 0.36 0.93 -0.75 4.63 5.22 1z0qA9 HIS 6 HB3 0.19 -0.12 0.02 -0.04 3.20 3.25 1z0qA9 HIS 6 HD2 0.03 0.08 0.06 -0.04 6.97 7.09 1z0qA9 HIS 6 HE1 0.11 0.06 -0.03 -0.04 7.75 7.84 1z0qA9 HIS 6 HB2 0.10 -0.04 -0.02 -0.04 3.26 3.27 1z0qA9 ASP 7 H 0.28 -0.10 -0.01 -0.55 8.40 8.02 1z0qA9 ASP 7 HA 0.40 0.11 0.33 -0.75 4.63 4.72 1z0qA9 ASP 7 HB3 0.16 0.05 0.08 -0.04 2.70 2.95 1z0qA9 ASP 7 HB2 0.15 0.09 -0.02 -0.04 2.71 2.89 1z0qA9 SER 8 H 0.05 0.39 -0.91 -0.55 8.46 7.45 1z0qA9 SER 8 HA -0.10 -0.05 0.43 -0.75 4.49 4.01 1z0qA9 SER 8 HB3 -0.04 0.12 -0.08 -0.04 3.93 3.89 1z0qA9 SER 8 HB2 -0.15 -0.03 0.03 -0.04 3.95 3.75 1z0qA9 GLY 9 H -0.26 0.38 -0.62 -0.55 8.43 7.38 1z0qA9 GLY 9 HA2 -0.40 0.17 0.76 -0.51 4.01 4.03 1z0qA9 GLY 9 HA3 -1.03 0.05 0.33 -0.51 4.01 2.84 1z0qA9 TYR 10 H 0.05 0.20 -0.05 -0.55 8.29 7.94 1z0qA9 TYR 10 HA 0.08 0.08 0.46 -0.75 4.56 4.44 1z0qA9 TYR 10 HB3 -0.03 0.10 0.14 -0.04 2.98 3.15 1z0qA9 TYR 10 HD2 -0.06 0.04 0.06 -0.04 7.15 7.14 1z0qA9 TYR 10 HE2 -0.15 -0.09 -0.42 -0.04 6.85 6.15 1z0qA9 TYR 10 HB2 -0.03 -0.01 -0.07 -0.04 3.06 2.91 1z0qA9 GLU 11 H 0.43 0.72 0.39 -0.55 8.60 9.59 1z0qA9 GLU 11 HA 0.18 0.03 0.37 -0.75 4.29 4.12 1z0qA9 GLU 11 HB3 0.13 -0.04 0.17 -0.04 1.99 2.20 1z0qA9 GLU 11 HG3 -0.05 0.08 -0.13 -0.04 2.34 2.20 1z0qA9 GLU 11 HB2 0.06 0.03 0.02 -0.04 2.09 2.15 1z0qA9 GLU 11 HG2 -0.01 -0.10 0.11 -0.04 2.34 2.30 1z0qA9 VAL 12 H 0.02 0.07 -0.26 -0.55 8.24 7.52 1z0qA9 VAL 12 HA 0.04 0.10 0.41 -0.75 4.13 3.92 1z0qA9 VAL 12 HB -0.07 -0.02 0.04 -0.04 2.12 2.03 1z0qA9 VAL 12 HG13 -0.15 0.01 -0.14 -0.04 0.97 0.64 1z0qA9 VAL 12 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.87 1z0qA9 HIS 13 H 0.13 -0.08 -0.32 -0.55 8.41 7.60 1z0qA9 HIS 13 HA 0.05 0.10 0.48 -0.75 4.63 4.51 1z0qA9 HIS 13 HB3 0.06 -0.00 0.05 -0.04 3.20 3.27 1z0qA9 HIS 13 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1z0qA9 HIS 13 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1z0qA9 HIS 13 HB2 0.04 -0.08 0.14 -0.04 3.26 3.33 1z0qA9 HIS 14 H 0.29 0.70 0.15 -0.55 8.41 9.01 1z0qA9 HIS 14 HA 0.08 -0.02 0.34 -0.75 4.63 4.28 1z0qA9 HIS 14 HB3 0.07 0.08 -0.00 -0.04 3.20 3.31 1z0qA9 HIS 14 HD2 0.04 -0.10 0.08 -0.04 6.97 6.95 1z0qA9 HIS 14 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.69 1z0qA9 HIS 14 HB2 0.10 -0.04 -0.14 -0.04 3.26 3.14 1z0qA9 GLN 15 H 0.18 0.41 -0.48 -0.55 8.47 8.03 1z0qA9 GLN 15 HA 0.08 -0.13 0.25 -0.75 4.36 3.81 1z0qA9 GLN 15 HB3 0.16 0.26 -0.01 -0.04 2.02 2.39 1z0qA9 GLN 15 HG3 0.43 -0.12 0.06 -0.04 2.39 2.72 1z0qA9 GLN 15 HE21 0.08 0.04 -0.00 -0.04 6.97 7.05 1z0qA9 GLN 15 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1z0qA9 GLN 15 HB2 0.11 0.03 0.07 -0.04 2.15 2.33 1z0qA9 GLN 15 HG2 0.39 0.03 -0.02 -0.04 2.40 2.76 1z0qA9 LYS 16 H 0.17 1.98 -0.42 -0.55 8.42 9.60 1z0qA9 LYS 16 HA 0.09 -0.03 0.37 -0.75 4.32 4.00 1z0qA9 LYS 16 HB3 0.07 -0.12 0.05 -0.04 1.79 1.76 1z0qA9 LYS 16 HG3 0.03 -0.05 -0.10 -0.04 1.46 1.30 1z0qA9 LYS 16 HD3 0.04 0.03 0.21 -0.04 1.68 1.91 1z0qA9 LYS 16 HE3 0.09 -0.02 0.05 -0.04 2.99 3.07 1z0qA9 LYS 16 HB2 0.08 0.07 0.11 -0.04 1.87 2.09 1z0qA9 LYS 16 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 1z0qA9 LYS 16 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1z0qA9 LYS 16 HE2 0.07 0.05 0.06 -0.04 2.99 3.12 1z0qA9 LEU 17 H 0.14 0.35 -0.04 -0.55 8.37 8.28 1z0qA9 LEU 17 HA 0.19 0.17 0.95 -0.75 4.35 4.92 1z0qA9 LEU 17 HB3 0.10 -0.02 0.09 -0.04 1.64 1.77 1z0qA9 LEU 17 HG 0.13 0.03 0.06 -0.04 1.64 1.82 1z0qA9 LEU 17 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1z0qA9 LEU 17 HD23 0.03 -0.04 -0.12 -0.04 0.89 0.72 1z0qA9 LEU 17 HB2 0.10 0.02 0.05 -0.04 1.64 1.76 1z0qA9 VAL 18 H 0.10 0.25 0.07 -0.55 8.24 8.11 1z0qA9 VAL 18 HA 0.01 -0.01 0.29 -0.75 4.13 3.68 1z0qA9 VAL 18 HB -0.05 0.07 -0.10 -0.04 2.12 1.99 1z0qA9 VAL 18 HG13 -0.23 0.00 -0.03 -0.04 0.97 0.68 1z0qA9 VAL 18 HG23 -0.07 -0.03 -0.27 -0.04 0.95 0.55 1z0qA9 PHE 19 H 0.24 0.46 -0.65 -0.55 8.34 7.83 1z0qA9 PHE 19 HA 0.02 0.00 0.36 -0.75 4.62 4.25 1z0qA9 PHE 19 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 1z0qA9 PHE 19 HD2 -0.01 -0.00 -0.14 -0.04 7.28 7.08 1z0qA9 PHE 19 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1z0qA9 PHE 19 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 1z0qA9 PHE 19 HB2 0.03 0.36 0.10 -0.04 3.15 3.60 1z0qA9 PHE 20 H 0.37 0.38 0.12 -0.55 8.34 8.66 1z0qA9 PHE 20 HA 0.15 0.01 0.39 -0.75 4.62 4.42 1z0qA9 PHE 20 HB3 0.06 -0.08 0.08 -0.04 3.06 3.07 1z0qA9 PHE 20 HD2 0.04 -0.01 0.04 -0.04 7.28 7.31 1z0qA9 PHE 20 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1z0qA9 PHE 20 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 1z0qA9 PHE 20 HB2 0.07 0.10 0.27 -0.04 3.15 3.55 1z0qA9 ALA 21 H 0.20 0.30 -0.32 -0.55 8.40 8.03 1z0qA9 ALA 21 HA 0.08 -0.11 0.53 -0.75 4.34 4.10 1z0qA9 ALA 21 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1z0qA9 GLU 22 H 0.07 0.74 -0.08 -0.55 8.60 8.78 1z0qA9 GLU 22 HA -0.03 -0.05 0.30 -0.75 4.29 3.76 1z0qA9 GLU 22 HB3 -0.23 -0.01 -0.03 -0.04 1.99 1.67 1z0qA9 GLU 22 HG3 -0.14 -0.09 -0.08 -0.04 2.34 1.99 1z0qA9 GLU 22 HB2 -0.09 0.10 0.13 -0.04 2.09 2.18 1z0qA9 GLU 22 HG2 -0.07 -0.07 -0.04 -0.04 2.34 2.12 1z0qA9 ASP 23 H 0.09 0.43 -0.40 -0.55 8.40 7.97 1z0qA9 ASP 23 HA -0.00 0.15 0.50 -0.75 4.63 4.52 1z0qA9 ASP 23 HB3 0.12 -0.03 -0.00 -0.04 2.70 2.74 1z0qA9 ASP 23 HB2 0.15 0.08 0.09 -0.04 2.71 2.99 1z0qA9 VAL 24 H 0.13 0.35 -0.03 -0.55 8.24 8.13 1z0qA9 VAL 24 HA 0.05 0.11 0.72 -0.75 4.13 4.26 1z0qA9 VAL 24 HB 0.06 -0.04 0.09 -0.04 2.12 2.19 1z0qA9 VAL 24 HG13 0.09 -0.00 -0.00 -0.04 0.97 1.02 1z0qA9 VAL 24 HG23 0.21 -0.05 0.18 -0.04 0.95 1.25 1z0qA9 GLY 25 H 0.04 0.00 0.23 -0.55 8.43 8.16 1z0qA9 GLY 25 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 1z0qA9 GLY 25 HA3 0.01 -0.03 0.33 -0.51 4.01 3.81 1z0qA9 SER 26 H 0.01 0.30 -1.14 -0.55 8.46 7.09 1z0qA9 SER 26 HA -0.01 -0.02 0.78 -0.75 4.49 4.49 1z0qA9 SER 26 HB3 -0.03 0.09 0.15 -0.04 3.93 4.09 1z0qA9 SER 26 HB2 -0.02 -0.08 -0.02 -0.04 3.95 3.78 1z0qA9 ASN 27 H 0.01 0.18 -0.12 -0.55 8.53 8.05 1z0qA9 ASN 27 HA 0.01 0.45 0.52 -0.75 4.76 4.98 1z0qA9 ASN 27 HB3 0.01 -0.17 0.18 -0.04 2.79 2.77 1z0qA9 ASN 27 HD21 0.03 -0.10 0.06 -0.04 7.03 6.97 1z0qA9 ASN 27 HD22 0.02 -0.05 0.09 -0.04 7.74 7.75 1z0qA9 ASN 27 HB2 0.01 -0.10 0.24 -0.04 2.88 2.99 1z0qA9 LYS 28 H 0.00 -0.17 0.12 -0.55 8.42 7.82 1z0qA9 LYS 28 HA -0.01 0.38 0.69 -0.75 4.32 4.63 1z0qA9 LYS 28 HB3 -0.00 -0.05 -0.12 -0.04 1.79 1.58 1z0qA9 LYS 28 HG3 0.00 -0.04 -0.13 -0.04 1.46 1.25 1z0qA9 LYS 28 HD3 -0.01 0.10 0.02 -0.04 1.68 1.75 1z0qA9 LYS 28 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1z0qA9 LYS 28 HB2 0.00 -0.09 0.02 -0.04 1.87 1.75 1z0qA9 LYS 28 HG2 -0.00 0.42 -0.27 -0.04 1.46 1.57 1z0qA9 LYS 28 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1z0qA9 LYS 28 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1z0qA9 GLY 29 H 0.00 0.10 0.15 -0.55 8.43 8.13 1z0qA9 GLY 29 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.89 1z0qA9 GLY 29 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 1z0qA9 ALA 30 H -0.00 0.09 -0.14 -0.55 8.40 7.80 1z0qA9 ALA 30 HA -0.00 0.06 0.37 -0.75 4.34 4.01 1z0qA9 ALA 30 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1z0qA9 ILE 31 H -0.01 0.19 -1.26 -0.55 8.25 6.63 1z0qA9 ILE 31 HA -0.01 0.13 0.84 -0.75 4.18 4.39 1z0qA9 ILE 31 HB -0.01 0.03 -0.05 -0.04 1.89 1.82 1z0qA9 ILE 31 HG13 -0.02 0.04 -0.42 -0.04 1.21 0.77 1z0qA9 ILE 31 HG23 -0.01 -0.03 0.12 -0.04 0.93 0.97 1z0qA9 ILE 31 HD13 -0.01 0.03 -0.68 -0.04 0.88 0.17 1z0qA9 ILE 31 HG12 -0.02 0.04 -0.11 -0.04 1.49 1.35 1z0qA9 ILE 32 H -0.01 0.51 -0.04 -0.55 8.25 8.16 1z0qA9 ILE 32 HA -0.00 -0.14 0.44 -0.75 4.18 3.72 1z0qA9 ILE 32 HB -0.00 -0.14 0.03 -0.04 1.89 1.74 1z0qA9 ILE 32 HG13 -0.01 0.31 0.11 -0.04 1.21 1.58 1z0qA9 ILE 32 HG23 -0.01 0.07 -0.39 -0.04 0.93 0.57 1z0qA9 ILE 32 HD13 -0.00 -0.04 -0.26 -0.04 0.88 0.53 1z0qA9 ILE 32 HG12 -0.00 0.02 -0.12 -0.04 1.49 1.35 1z0qA9 GLY 33 H -0.00 -0.11 0.03 -0.55 8.43 7.80 1z0qA9 GLY 33 HA2 -0.00 0.28 0.60 -0.51 4.01 4.37 1z0qA9 GLY 33 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 1z0qA9 LEU 34 H -0.00 0.17 0.10 -0.55 8.37 8.09 1z0qA9 LEU 34 HA -0.00 0.11 0.30 -0.75 4.35 4.01 1z0qA9 LEU 34 HB3 -0.00 0.08 -0.05 -0.04 1.64 1.63 1z0qA9 LEU 34 HG 0.00 0.01 0.03 -0.04 1.64 1.64 1z0qA9 LEU 34 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1z0qA9 LEU 34 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1z0qA9 LEU 34 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.67 1z0qA9 MET 35 H -0.00 -0.22 -0.69 -0.55 8.47 7.00 1z0qA9 MET 35 HA -0.00 0.21 0.58 -0.75 4.52 4.55 1z0qA9 MET 35 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.92 1z0qA9 MET 35 HG3 -0.00 0.10 0.01 -0.04 2.56 2.63 1z0qA9 MET 35 HE3 -0.00 0.03 -0.01 -0.04 2.10 2.07 1z0qA9 MET 35 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.12 1z0qA9 MET 35 HG2 -0.00 -0.08 0.07 -0.04 2.63 2.58 1z0qA9 VAL 36 H -0.00 0.00 -0.06 -0.55 8.24 7.63 1z0qA9 VAL 36 HA -0.00 0.10 0.32 -0.75 4.13 3.79 1z0qA9 VAL 36 HB -0.00 0.09 -0.54 -0.04 2.12 1.63 1z0qA9 VAL 36 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 1z0qA9 VAL 36 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 1z0qA9 GLY 37 H -0.00 -0.11 -1.43 -0.55 8.43 6.34 1z0qA9 GLY 37 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 1z0qA9 GLY 37 HA3 -0.00 0.26 0.81 -0.51 4.01 4.57 1z0qA9 GLY 38 H -0.00 0.47 0.19 -0.55 8.43 8.54 1z0qA9 GLY 38 HA2 -0.00 0.24 0.89 -0.51 4.01 4.63 1z0qA9 GLY 38 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 1z0qA9 VAL 39 H -0.00 -0.01 0.20 -0.55 8.24 7.88 1z0qA9 VAL 39 HA -0.00 -0.12 0.39 -0.75 4.13 3.65 1z0qA9 VAL 39 HB -0.00 0.34 -0.20 -0.04 2.12 2.22 1z0qA9 VAL 39 HG13 -0.00 0.07 -0.01 -0.04 0.97 0.99 1z0qA9 VAL 39 HG23 -0.00 -0.04 -0.06 -0.04 0.95 0.81 1z0qA9 VAL 40 H -0.00 -0.14 -0.94 -0.55 8.24 6.61 1z0qA9 VAL 40 HA -0.00 -0.02 0.27 -0.75 4.13 3.63 1z0qA9 VAL 40 HB -0.00 0.11 -0.23 -0.04 2.12 1.96 1z0qA9 VAL 40 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1z0qA9 VAL 40 HG23 -0.00 -0.03 0.06 -0.04 0.95 0.94 1z0qA9 ILE 41 H -0.00 0.02 0.13 -0.55 8.25 7.85 1z0qA9 ILE 41 HA -0.00 -0.01 0.32 -0.75 4.18 3.73 1z0qA9 ILE 41 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 1z0qA9 ILE 41 HG13 0.00 -0.03 0.11 -0.04 1.21 1.25 1z0qA9 ILE 41 HG23 -0.00 0.13 -0.10 -0.04 0.93 0.92 1z0qA9 ILE 41 HD13 -0.00 0.03 0.02 -0.04 0.88 0.89 1z0qA9 ILE 41 HG12 0.00 0.02 0.07 -0.04 1.49 1.54 1z0qA9 ALA 42 H -0.00 0.06 0.09 -0.55 8.40 8.01 1z0qA9 ALA 42 HA -0.00 -0.02 0.22 -0.75 4.34 3.79 1z0qA9 ALA 42 HB3 -0.00 0.07 -0.01 -0.04 1.41 1.42