============================================================================= 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 -19.961 0.117 -8.925 -99.200 -91.000 HIS 6 0.900 -21.638 4.219 2.476 -99.200 -91.000 TYR 10 0.840 -15.970 6.216 0.917 -99.200 -91.000 HIS 13 0.900 -11.366 11.773 -3.849 -99.200 -91.000 HIS 14 0.900 -7.374 3.810 -0.710 -99.200 -91.000 PHE 19 1.000 -4.642 7.731 -10.490 -99.200 -91.000 PHE 20 1.000 0.731 13.279 -5.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA29 ASP 1 HA 0.05 -0.02 0.14 -0.75 4.63 4.05 1z0qA29 ASP 1 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1z0qA29 ASP 1 HB2 0.02 0.01 -0.00 -0.04 2.71 2.69 1z0qA29 ALA 2 H 0.05 0.29 -0.05 -0.55 8.40 8.14 1z0qA29 ALA 2 HA 0.06 -0.16 0.50 -0.75 4.34 3.99 1z0qA29 ALA 2 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 1z0qA29 GLU 3 H 0.12 -0.14 0.21 -0.55 8.60 8.24 1z0qA29 GLU 3 HA 0.13 0.35 0.87 -0.75 4.29 4.89 1z0qA29 GLU 3 HB3 0.09 -0.07 0.17 -0.04 1.99 2.13 1z0qA29 GLU 3 HG3 0.04 0.08 -0.01 -0.04 2.34 2.41 1z0qA29 GLU 3 HB2 0.07 0.01 -0.02 -0.04 2.09 2.10 1z0qA29 GLU 3 HG2 0.06 0.07 0.19 -0.04 2.34 2.63 1z0qA29 PHE 4 H 0.10 0.04 0.14 -0.55 8.34 8.07 1z0qA29 PHE 4 HA 0.05 0.03 0.39 -0.75 4.62 4.33 1z0qA29 PHE 4 HB3 0.02 0.08 0.07 -0.04 3.06 3.19 1z0qA29 PHE 4 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 1z0qA29 PHE 4 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1z0qA29 PHE 4 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1z0qA29 PHE 4 HB2 0.03 0.16 -0.61 -0.04 3.15 2.68 1z0qA29 ARG 5 H 0.18 0.37 -1.11 -0.55 8.46 7.34 1z0qA29 ARG 5 HA 0.11 0.18 0.58 -0.75 4.34 4.46 1z0qA29 ARG 5 HB3 0.09 0.03 -0.06 -0.04 1.80 1.82 1z0qA29 ARG 5 HG3 0.05 0.03 0.04 -0.04 1.67 1.74 1z0qA29 ARG 5 HD3 0.04 0.00 0.06 -0.04 3.22 3.29 1z0qA29 ARG 5 HB2 0.10 0.08 0.08 -0.04 1.90 2.11 1z0qA29 ARG 5 HG2 0.08 0.00 0.02 -0.04 1.67 1.72 1z0qA29 ARG 5 HD2 0.06 -0.00 0.09 -0.04 3.22 3.32 1z0qA29 HIS 6 H 0.20 -0.23 -0.21 -0.55 8.41 7.62 1z0qA29 HIS 6 HA 0.07 0.34 0.84 -0.75 4.63 5.12 1z0qA29 HIS 6 HB3 0.12 -0.02 -0.04 -0.04 3.20 3.22 1z0qA29 HIS 6 HD2 0.05 0.02 -0.07 -0.04 6.97 6.93 1z0qA29 HIS 6 HE1 0.06 0.01 -0.01 -0.04 7.75 7.77 1z0qA29 HIS 6 HB2 0.08 -0.05 0.01 -0.04 3.26 3.25 1z0qA29 ASP 7 H 0.17 -0.20 0.01 -0.55 8.40 7.83 1z0qA29 ASP 7 HA 0.33 0.14 0.30 -0.75 4.63 4.64 1z0qA29 ASP 7 HB3 0.01 0.07 0.13 -0.04 2.70 2.87 1z0qA29 ASP 7 HB2 -0.07 0.07 -0.05 -0.04 2.71 2.62 1z0qA29 SER 8 H -0.03 -0.02 -1.19 -0.55 8.46 6.68 1z0qA29 SER 8 HA -0.19 -0.15 0.36 -0.75 4.49 3.75 1z0qA29 SER 8 HB3 -0.10 -0.03 0.06 -0.04 3.93 3.82 1z0qA29 SER 8 HB2 -0.18 0.06 -0.10 -0.04 3.95 3.69 1z0qA29 GLY 9 H -0.37 0.07 0.11 -0.55 8.43 7.69 1z0qA29 GLY 9 HA2 -0.44 0.03 0.38 -0.51 4.01 3.47 1z0qA29 GLY 9 HA3 -0.73 0.26 0.71 -0.51 4.01 3.74 1z0qA29 TYR 10 H -0.75 0.26 -0.36 -0.55 8.29 6.89 1z0qA29 TYR 10 HA 0.00 0.18 0.91 -0.75 4.56 4.89 1z0qA29 TYR 10 HB3 -0.06 0.05 0.02 -0.04 2.98 2.96 1z0qA29 TYR 10 HD2 -0.07 -0.04 0.01 -0.04 7.15 7.01 1z0qA29 TYR 10 HE2 -0.15 -0.19 -0.26 -0.04 6.85 6.21 1z0qA29 TYR 10 HB2 -0.03 0.00 -0.05 -0.04 3.06 2.95 1z0qA29 GLU 11 H 0.20 0.89 0.29 -0.55 8.60 9.44 1z0qA29 GLU 11 HA 0.13 0.09 0.38 -0.75 4.29 4.14 1z0qA29 GLU 11 HB3 -0.03 -0.20 -0.05 -0.04 1.99 1.67 1z0qA29 GLU 11 HG3 -0.04 0.04 0.00 -0.04 2.34 2.30 1z0qA29 GLU 11 HB2 0.09 0.05 0.16 -0.04 2.09 2.34 1z0qA29 GLU 11 HG2 -0.02 0.03 -0.25 -0.04 2.34 2.07 1z0qA29 VAL 12 H -0.03 0.12 -0.05 -0.55 8.24 7.72 1z0qA29 VAL 12 HA 0.04 0.10 0.27 -0.75 4.13 3.79 1z0qA29 VAL 12 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1z0qA29 VAL 12 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.65 1z0qA29 VAL 12 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 1z0qA29 HIS 13 H 0.08 -0.08 -1.09 -0.55 8.41 6.78 1z0qA29 HIS 13 HA -0.03 0.07 0.47 -0.75 4.63 4.39 1z0qA29 HIS 13 HB3 -0.03 0.02 0.08 -0.04 3.20 3.22 1z0qA29 HIS 13 HD2 -0.05 0.07 0.09 -0.04 6.97 7.04 1z0qA29 HIS 13 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 1z0qA29 HIS 13 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.15 1z0qA29 HIS 14 H 0.20 1.17 0.35 -0.55 8.41 9.58 1z0qA29 HIS 14 HA -0.03 -0.05 0.40 -0.75 4.63 4.19 1z0qA29 HIS 14 HB3 0.00 0.02 0.02 -0.04 3.20 3.21 1z0qA29 HIS 14 HD2 -0.04 -0.08 0.13 -0.04 6.97 6.94 1z0qA29 HIS 14 HE1 -0.02 0.02 0.00 -0.04 7.75 7.70 1z0qA29 HIS 14 HB2 0.04 0.07 0.13 -0.04 3.26 3.47 1z0qA29 GLN 15 H 0.06 0.43 -0.92 -0.55 8.47 7.49 1z0qA29 GLN 15 HA -0.06 0.08 0.73 -0.75 4.36 4.36 1z0qA29 GLN 15 HB3 0.04 0.06 -0.05 -0.04 2.02 2.03 1z0qA29 GLN 15 HG3 0.16 0.10 -0.30 -0.04 2.39 2.31 1z0qA29 GLN 15 HE21 0.54 0.02 0.08 -0.04 6.97 7.57 1z0qA29 GLN 15 HE22 0.35 -0.01 0.06 -0.04 7.69 8.05 1z0qA29 GLN 15 HB2 0.02 -0.05 0.01 -0.04 2.15 2.10 1z0qA29 GLN 15 HG2 0.10 -0.07 -0.03 -0.04 2.40 2.36 1z0qA29 LYS 16 H -0.11 1.62 0.24 -0.55 8.42 9.62 1z0qA29 LYS 16 HA -0.63 0.11 0.90 -0.75 4.32 3.95 1z0qA29 LYS 16 HB3 0.03 0.07 0.41 -0.04 1.79 2.25 1z0qA29 LYS 16 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.41 1z0qA29 LYS 16 HD3 -0.16 -0.07 0.02 -0.04 1.68 1.43 1z0qA29 LYS 16 HE3 -0.23 -0.04 -0.19 -0.04 2.99 2.50 1z0qA29 LYS 16 HB2 0.11 -0.04 0.13 -0.04 1.87 2.03 1z0qA29 LYS 16 HG2 -0.12 -0.03 -0.43 -0.04 1.46 0.83 1z0qA29 LYS 16 HD2 -0.31 -0.02 -0.06 -0.04 1.69 1.27 1z0qA29 LYS 16 HE2 -0.17 0.31 0.10 -0.04 2.99 3.19 1z0qA29 LEU 17 H -0.23 0.55 0.09 -0.55 8.37 8.24 1z0qA29 LEU 17 HA -0.14 0.14 0.61 -0.75 4.35 4.21 1z0qA29 LEU 17 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.52 1z0qA29 LEU 17 HG -0.20 0.02 -0.00 -0.04 1.64 1.42 1z0qA29 LEU 17 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 1z0qA29 LEU 17 HD23 -0.15 -0.01 0.05 -0.04 0.89 0.74 1z0qA29 LEU 17 HB2 -0.14 0.03 0.01 -0.04 1.64 1.50 1z0qA29 VAL 18 H -0.36 0.27 -0.37 -0.55 8.24 7.23 1z0qA29 VAL 18 HA -0.03 -0.03 0.41 -0.75 4.13 3.73 1z0qA29 VAL 18 HB 0.05 0.02 -0.05 -0.04 2.12 2.10 1z0qA29 VAL 18 HG13 -0.05 0.06 0.13 -0.04 0.97 1.07 1z0qA29 VAL 18 HG23 -0.40 0.08 -0.04 -0.04 0.95 0.55 1z0qA29 PHE 19 H -0.89 0.26 -0.47 -0.55 8.34 6.69 1z0qA29 PHE 19 HA 0.01 0.04 0.28 -0.75 4.62 4.20 1z0qA29 PHE 19 HB3 0.00 -0.01 0.06 -0.04 3.06 3.06 1z0qA29 PHE 19 HD2 0.04 -0.08 0.02 -0.04 7.28 7.23 1z0qA29 PHE 19 HE2 0.04 -0.07 0.14 -0.04 7.38 7.44 1z0qA29 PHE 19 HZ 0.04 -0.06 0.15 -0.04 7.32 7.41 1z0qA29 PHE 19 HB2 0.05 0.05 -0.07 -0.04 3.15 3.14 1z0qA29 PHE 20 H 0.15 0.43 -0.46 -0.55 8.34 7.91 1z0qA29 PHE 20 HA 0.05 0.10 0.71 -0.75 4.62 4.72 1z0qA29 PHE 20 HB3 -0.03 -0.00 0.04 -0.04 3.06 3.03 1z0qA29 PHE 20 HD2 0.01 0.00 -0.00 -0.04 7.28 7.25 1z0qA29 PHE 20 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 1z0qA29 PHE 20 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1z0qA29 PHE 20 HB2 -0.02 -0.03 0.17 -0.04 3.15 3.22 1z0qA29 ALA 21 H 0.12 0.64 0.15 -0.55 8.40 8.76 1z0qA29 ALA 21 HA 0.11 0.06 0.57 -0.75 4.34 4.32 1z0qA29 ALA 21 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 1z0qA29 GLU 22 H 0.05 0.23 0.23 -0.55 8.60 8.57 1z0qA29 GLU 22 HA 0.03 -0.02 0.29 -0.75 4.29 3.84 1z0qA29 GLU 22 HB3 0.07 -0.00 -0.13 -0.04 1.99 1.89 1z0qA29 GLU 22 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 1z0qA29 GLU 22 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 1z0qA29 GLU 22 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1z0qA29 ASP 23 H 0.06 0.10 -0.99 -0.55 8.40 7.02 1z0qA29 ASP 23 HA 0.01 -0.01 0.40 -0.75 4.63 4.28 1z0qA29 ASP 23 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 1z0qA29 ASP 23 HB2 -0.01 0.35 0.08 -0.04 2.71 3.09 1z0qA29 VAL 24 H 0.05 0.42 0.07 -0.55 8.24 8.23 1z0qA29 VAL 24 HA 0.03 -0.07 0.63 -0.75 4.13 3.96 1z0qA29 VAL 24 HB 0.09 0.11 0.23 -0.04 2.12 2.51 1z0qA29 VAL 24 HG13 0.08 0.03 0.12 -0.04 0.97 1.16 1z0qA29 VAL 24 HG23 0.05 -0.06 0.07 -0.04 0.95 0.97 1z0qA29 GLY 25 H 0.02 0.06 0.17 -0.55 8.43 8.13 1z0qA29 GLY 25 HA2 0.02 -0.17 0.40 -0.51 4.01 3.74 1z0qA29 GLY 25 HA3 0.02 0.23 0.53 -0.51 4.01 4.28 1z0qA29 SER 26 H 0.02 0.48 -1.04 -0.55 8.46 7.37 1z0qA29 SER 26 HA 0.01 -0.01 0.20 -0.75 4.49 3.94 1z0qA29 SER 26 HB3 0.01 0.24 0.09 -0.04 3.93 4.24 1z0qA29 SER 26 HB2 0.01 0.03 0.15 -0.04 3.95 4.11 1z0qA29 ASN 27 H 0.01 -0.11 -0.78 -0.55 8.53 7.10 1z0qA29 ASN 27 HA 0.00 0.08 0.38 -0.75 4.76 4.48 1z0qA29 ASN 27 HB3 0.00 -0.08 0.17 -0.04 2.79 2.85 1z0qA29 ASN 27 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 1z0qA29 ASN 27 HD22 0.00 0.01 0.02 -0.04 7.74 7.72 1z0qA29 ASN 27 HB2 0.01 -0.11 0.15 -0.04 2.88 2.88 1z0qA29 LYS 28 H 0.01 -0.21 0.20 -0.55 8.42 7.87 1z0qA29 LYS 28 HA 0.00 0.35 0.99 -0.75 4.32 4.91 1z0qA29 LYS 28 HB3 0.00 -0.17 0.10 -0.04 1.79 1.69 1z0qA29 LYS 28 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.38 1z0qA29 LYS 28 HD3 0.00 0.08 0.08 -0.04 1.68 1.80 1z0qA29 LYS 28 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1z0qA29 LYS 28 HB2 0.00 -0.04 0.14 -0.04 1.87 1.94 1z0qA29 LYS 28 HG2 0.00 0.23 -0.16 -0.04 1.46 1.49 1z0qA29 LYS 28 HD2 0.00 -0.13 0.05 -0.04 1.69 1.57 1z0qA29 LYS 28 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1z0qA29 GLY 29 H 0.01 -0.09 0.24 -0.55 8.43 8.04 1z0qA29 GLY 29 HA2 0.01 -0.03 0.39 -0.51 4.01 3.88 1z0qA29 GLY 29 HA3 0.01 0.22 0.51 -0.51 4.01 4.24 1z0qA29 ALA 30 H 0.01 -0.07 -0.30 -0.55 8.40 7.49 1z0qA29 ALA 30 HA 0.00 0.04 0.27 -0.75 4.34 3.90 1z0qA29 ALA 30 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 1z0qA29 ILE 31 H 0.00 0.14 -0.33 -0.55 8.25 7.51 1z0qA29 ILE 31 HA 0.00 0.06 0.26 -0.75 4.18 3.76 1z0qA29 ILE 31 HB 0.00 -0.13 0.11 -0.04 1.89 1.83 1z0qA29 ILE 31 HG13 0.00 0.17 0.16 -0.04 1.21 1.50 1z0qA29 ILE 31 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1z0qA29 ILE 31 HD13 0.00 -0.07 0.19 -0.04 0.88 0.96 1z0qA29 ILE 31 HG12 0.00 -0.06 0.08 -0.04 1.49 1.47 1z0qA29 ILE 32 H 0.00 0.03 -0.42 -0.55 8.25 7.31 1z0qA29 ILE 32 HA 0.00 0.19 0.89 -0.75 4.18 4.51 1z0qA29 ILE 32 HB 0.00 0.02 -0.10 -0.04 1.89 1.77 1z0qA29 ILE 32 HG13 0.00 -0.02 -0.16 -0.04 1.21 1.00 1z0qA29 ILE 32 HG23 0.00 -0.08 -0.07 -0.04 0.93 0.74 1z0qA29 ILE 32 HD13 0.00 0.03 -0.24 -0.04 0.88 0.64 1z0qA29 ILE 32 HG12 0.00 0.09 -0.66 -0.04 1.49 0.88 1z0qA29 GLY 33 H 0.00 -0.04 0.07 -0.55 8.43 7.91 1z0qA29 GLY 33 HA2 0.00 0.25 0.76 -0.51 4.01 4.52 1z0qA29 GLY 33 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 1z0qA29 LEU 34 H 0.00 0.19 0.14 -0.55 8.37 8.15 1z0qA29 LEU 34 HA 0.00 0.13 0.33 -0.75 4.35 4.06 1z0qA29 LEU 34 HB3 0.00 0.06 -0.01 -0.04 1.64 1.64 1z0qA29 LEU 34 HG 0.00 0.11 0.11 -0.04 1.64 1.82 1z0qA29 LEU 34 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1z0qA29 LEU 34 HD23 0.00 0.01 0.03 -0.04 0.89 0.88 1z0qA29 LEU 34 HB2 0.00 -0.07 0.16 -0.04 1.64 1.69 1z0qA29 MET 35 H 0.00 -0.21 -0.73 -0.55 8.47 6.99 1z0qA29 MET 35 HA 0.00 0.20 0.58 -0.75 4.52 4.54 1z0qA29 MET 35 HB3 0.00 -0.07 -0.15 -0.04 2.03 1.78 1z0qA29 MET 35 HG3 0.00 0.05 -0.11 -0.04 2.56 2.47 1z0qA29 MET 35 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1z0qA29 MET 35 HB2 0.00 -0.08 0.05 -0.04 2.15 2.08 1z0qA29 MET 35 HG2 0.00 0.01 -0.18 -0.04 2.63 2.43 1z0qA29 VAL 36 H 0.00 -0.07 -0.06 -0.55 8.24 7.57 1z0qA29 VAL 36 HA 0.00 0.00 0.22 -0.75 4.13 3.60 1z0qA29 VAL 36 HB 0.00 0.26 -0.62 -0.04 2.12 1.71 1z0qA29 VAL 36 HG13 0.00 -0.05 -0.13 -0.04 0.97 0.75 1z0qA29 VAL 36 HG23 0.00 0.04 -0.13 -0.04 0.95 0.82 1z0qA29 GLY 37 H 0.00 -0.10 -1.60 -0.55 8.43 6.19 1z0qA29 GLY 37 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 1z0qA29 GLY 37 HA3 0.00 0.13 0.46 -0.51 4.01 4.09 1z0qA29 GLY 38 H 0.00 0.24 0.15 -0.55 8.43 8.27 1z0qA29 GLY 38 HA2 0.00 0.20 0.73 -0.51 4.01 4.43 1z0qA29 GLY 38 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1z0qA29 VAL 39 H 0.00 0.54 0.36 -0.55 8.24 8.59 1z0qA29 VAL 39 HA 0.00 0.34 0.65 -0.75 4.13 4.37 1z0qA29 VAL 39 HB 0.00 0.01 -0.47 -0.04 2.12 1.62 1z0qA29 VAL 39 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1z0qA29 VAL 39 HG23 0.00 0.04 -0.10 -0.04 0.95 0.84 1z0qA29 VAL 40 H 0.00 -0.05 -1.09 -0.55 8.24 6.55 1z0qA29 VAL 40 HA 0.00 0.02 0.30 -0.75 4.13 3.69 1z0qA29 VAL 40 HB 0.00 -0.15 0.09 -0.04 2.12 2.02 1z0qA29 VAL 40 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1z0qA29 VAL 40 HG23 0.00 0.02 0.03 -0.04 0.95 0.95 1z0qA29 ILE 41 H 0.00 -0.07 -0.06 -0.55 8.25 7.58 1z0qA29 ILE 41 HA 0.00 -0.00 0.34 -0.75 4.18 3.76 1z0qA29 ILE 41 HB 0.00 0.02 -0.04 -0.04 1.89 1.83 1z0qA29 ILE 41 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 1z0qA29 ILE 41 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 1z0qA29 ILE 41 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 1z0qA29 ILE 41 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 1z0qA29 ALA 42 H 0.00 0.01 0.05 -0.55 8.40 7.91 1z0qA29 ALA 42 HA 0.00 -0.02 0.20 -0.75 4.34 3.77 1z0qA29 ALA 42 HB3 0.00 0.05 -0.12 -0.04 1.41 1.30