============================================================================= 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 -7.523 -0.950 -1.936 -99.200 -91.000 HIS 6 0.900 -18.382 -5.635 -2.845 -99.200 -91.000 TYR 10 0.840 -15.782 3.599 -0.011 -99.200 -91.000 HIS 13 0.900 -14.083 11.043 -4.184 -99.200 -91.000 HIS 14 0.900 -7.281 5.849 -0.329 -99.200 -91.000 PHE 19 1.000 -3.728 8.341 -9.986 -99.200 -91.000 PHE 20 1.000 0.810 10.821 -10.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA8 ASP 1 HA 0.02 -0.11 0.21 -0.75 4.63 4.00 1z0qA8 ASP 1 HB3 0.01 -0.00 0.06 -0.04 2.70 2.73 1z0qA8 ASP 1 HB2 0.01 0.00 -0.01 -0.04 2.71 2.67 1z0qA8 ALA 2 H 0.04 0.11 0.02 -0.55 8.40 8.02 1z0qA8 ALA 2 HA 0.08 0.21 0.59 -0.75 4.34 4.47 1z0qA8 ALA 2 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 1z0qA8 GLU 3 H 0.17 -0.08 0.19 -0.55 8.60 8.33 1z0qA8 GLU 3 HA 0.02 0.15 0.46 -0.75 4.29 4.17 1z0qA8 GLU 3 HB3 -0.22 -0.02 -0.04 -0.04 1.99 1.66 1z0qA8 GLU 3 HG3 -0.07 0.13 0.18 -0.04 2.34 2.54 1z0qA8 GLU 3 HB2 -0.02 0.16 -0.39 -0.04 2.09 1.79 1z0qA8 GLU 3 HG2 -0.11 -0.08 0.08 -0.04 2.34 2.18 1z0qA8 PHE 4 H 0.37 0.22 0.19 -0.55 8.34 8.57 1z0qA8 PHE 4 HA 0.04 0.06 0.45 -0.75 4.62 4.41 1z0qA8 PHE 4 HB3 0.04 0.07 0.04 -0.04 3.06 3.16 1z0qA8 PHE 4 HD2 0.02 -0.05 0.07 -0.04 7.28 7.28 1z0qA8 PHE 4 HE2 -0.03 0.04 -0.02 -0.04 7.38 7.33 1z0qA8 PHE 4 HZ -0.01 0.05 -0.02 -0.04 7.32 7.29 1z0qA8 PHE 4 HB2 0.03 0.01 0.14 -0.04 3.15 3.28 1z0qA8 ARG 5 H 0.19 -0.06 -0.23 -0.55 8.46 7.81 1z0qA8 ARG 5 HA 0.11 0.13 0.41 -0.75 4.34 4.24 1z0qA8 ARG 5 HB3 0.11 -0.07 0.05 -0.04 1.80 1.85 1z0qA8 ARG 5 HG3 0.07 0.08 -0.44 -0.04 1.67 1.34 1z0qA8 ARG 5 HD3 0.08 0.00 -0.06 -0.04 3.22 3.20 1z0qA8 ARG 5 HB2 0.07 0.09 0.04 -0.04 1.90 2.05 1z0qA8 ARG 5 HG2 0.17 -0.14 -0.20 -0.04 1.67 1.47 1z0qA8 ARG 5 HD2 0.08 0.06 -0.08 -0.04 3.22 3.23 1z0qA8 HIS 6 H 0.18 0.03 -0.33 -0.55 8.41 7.75 1z0qA8 HIS 6 HA 0.05 0.16 0.55 -0.75 4.63 4.64 1z0qA8 HIS 6 HB3 0.02 0.05 -0.02 -0.04 3.20 3.21 1z0qA8 HIS 6 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1z0qA8 HIS 6 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1z0qA8 HIS 6 HB2 0.03 -0.12 0.06 -0.04 3.26 3.18 1z0qA8 ASP 7 H 0.11 0.46 -0.05 -0.55 8.40 8.38 1z0qA8 ASP 7 HA 0.23 0.07 0.32 -0.75 4.63 4.49 1z0qA8 ASP 7 HB3 0.36 -0.58 0.21 -0.04 2.70 2.65 1z0qA8 ASP 7 HB2 0.10 0.28 0.28 -0.04 2.71 3.33 1z0qA8 SER 8 H 0.20 0.17 0.02 -0.55 8.46 8.30 1z0qA8 SER 8 HA 0.06 -0.00 0.40 -0.75 4.49 4.19 1z0qA8 SER 8 HB3 0.04 0.46 -0.30 -0.04 3.93 4.08 1z0qA8 SER 8 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 1z0qA8 GLY 9 H -0.06 1.00 -0.44 -0.55 8.43 8.39 1z0qA8 GLY 9 HA2 -0.35 0.14 0.49 -0.51 4.01 3.78 1z0qA8 GLY 9 HA3 -0.88 0.10 0.35 -0.51 4.01 3.07 1z0qA8 TYR 10 H 0.17 -0.16 -0.99 -0.55 8.29 6.75 1z0qA8 TYR 10 HA 0.12 0.13 0.41 -0.75 4.56 4.47 1z0qA8 TYR 10 HB3 0.01 0.11 0.09 -0.04 2.98 3.16 1z0qA8 TYR 10 HD2 0.00 -0.17 -0.17 -0.04 7.15 6.77 1z0qA8 TYR 10 HE2 0.00 0.21 0.06 -0.04 6.85 7.07 1z0qA8 TYR 10 HB2 0.03 -0.02 -0.15 -0.04 3.06 2.89 1z0qA8 GLU 11 H 0.43 0.03 -0.01 -0.55 8.60 8.50 1z0qA8 GLU 11 HA 0.27 0.07 0.36 -0.75 4.29 4.23 1z0qA8 GLU 11 HB3 0.20 -0.01 0.29 -0.04 1.99 2.43 1z0qA8 GLU 11 HG3 0.09 0.15 -0.01 -0.04 2.34 2.53 1z0qA8 GLU 11 HB2 0.20 0.12 0.11 -0.04 2.09 2.48 1z0qA8 GLU 11 HG2 0.12 -0.18 0.18 -0.04 2.34 2.42 1z0qA8 VAL 12 H 0.08 0.11 -0.23 -0.55 8.24 7.65 1z0qA8 VAL 12 HA 0.02 0.10 0.41 -0.75 4.13 3.91 1z0qA8 VAL 12 HB -0.01 0.00 0.09 -0.04 2.12 2.15 1z0qA8 VAL 12 HG13 -0.12 0.03 -0.06 -0.04 0.97 0.77 1z0qA8 VAL 12 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.86 1z0qA8 HIS 13 H 0.13 -0.07 -0.35 -0.55 8.41 7.57 1z0qA8 HIS 13 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1z0qA8 HIS 13 HB3 0.05 0.00 0.06 -0.04 3.20 3.27 1z0qA8 HIS 13 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 1z0qA8 HIS 13 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 1z0qA8 HIS 13 HB2 0.05 -0.10 0.14 -0.04 3.26 3.31 1z0qA8 HIS 14 H 0.30 0.61 0.10 -0.55 8.41 8.87 1z0qA8 HIS 14 HA 0.09 0.02 0.35 -0.75 4.63 4.34 1z0qA8 HIS 14 HB3 0.17 0.04 -0.01 -0.04 3.20 3.35 1z0qA8 HIS 14 HD2 0.04 -0.03 -0.05 -0.04 6.97 6.88 1z0qA8 HIS 14 HE1 0.07 0.03 -0.01 -0.04 7.75 7.80 1z0qA8 HIS 14 HB2 0.15 -0.01 -0.04 -0.04 3.26 3.32 1z0qA8 GLN 15 H 0.16 0.48 -0.49 -0.55 8.47 8.07 1z0qA8 GLN 15 HA 0.09 -0.33 0.35 -0.75 4.36 3.72 1z0qA8 GLN 15 HB3 -0.00 0.19 0.15 -0.04 2.02 2.31 1z0qA8 GLN 15 HG3 -0.21 0.20 -0.22 -0.04 2.39 2.12 1z0qA8 GLN 15 HE21 -0.77 -0.01 -0.06 -0.04 6.97 6.10 1z0qA8 GLN 15 HE22 -0.27 -0.02 -0.02 -0.04 7.69 7.33 1z0qA8 GLN 15 HB2 -0.13 -0.12 0.10 -0.04 2.15 1.96 1z0qA8 GLN 15 HG2 -0.16 -0.02 0.09 -0.04 2.40 2.27 1z0qA8 LYS 16 H 0.07 1.53 -0.46 -0.55 8.42 9.01 1z0qA8 LYS 16 HA -0.04 -0.01 0.37 -0.75 4.32 3.88 1z0qA8 LYS 16 HB3 0.09 -0.11 0.08 -0.04 1.79 1.81 1z0qA8 LYS 16 HG3 0.08 -0.02 -0.10 -0.04 1.46 1.37 1z0qA8 LYS 16 HD3 0.04 0.04 0.11 -0.04 1.68 1.82 1z0qA8 LYS 16 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1z0qA8 LYS 16 HB2 0.06 0.14 0.13 -0.04 1.87 2.16 1z0qA8 LYS 16 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1z0qA8 LYS 16 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 1z0qA8 LYS 16 HE2 0.09 0.01 0.04 -0.04 2.99 3.08 1z0qA8 LEU 17 H 0.20 0.01 -0.22 -0.55 8.37 7.82 1z0qA8 LEU 17 HA 0.62 0.21 0.85 -0.75 4.35 5.28 1z0qA8 LEU 17 HB3 0.16 -0.08 0.02 -0.04 1.64 1.69 1z0qA8 LEU 17 HG 0.22 0.22 0.04 -0.04 1.64 2.08 1z0qA8 LEU 17 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 1z0qA8 LEU 17 HD23 0.02 -0.03 0.10 -0.04 0.89 0.94 1z0qA8 LEU 17 HB2 0.16 0.01 -0.04 -0.04 1.64 1.72 1z0qA8 VAL 18 H 0.23 0.27 0.09 -0.55 8.24 8.28 1z0qA8 VAL 18 HA 0.11 0.05 0.34 -0.75 4.13 3.88 1z0qA8 VAL 18 HB 0.07 -0.09 -0.09 -0.04 2.12 1.98 1z0qA8 VAL 18 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.69 1z0qA8 VAL 18 HG23 -0.01 -0.07 -0.03 -0.04 0.95 0.80 1z0qA8 PHE 19 H 0.41 0.18 -0.02 -0.55 8.34 8.36 1z0qA8 PHE 19 HA -0.03 0.03 0.25 -0.75 4.62 4.12 1z0qA8 PHE 19 HB3 0.00 -0.05 0.12 -0.04 3.06 3.09 1z0qA8 PHE 19 HD2 0.01 -0.25 -0.28 -0.04 7.28 6.72 1z0qA8 PHE 19 HE2 0.08 0.01 -0.04 -0.04 7.38 7.39 1z0qA8 PHE 19 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 1z0qA8 PHE 19 HB2 -0.05 0.01 0.08 -0.04 3.15 3.15 1z0qA8 PHE 20 H 0.37 0.27 -1.33 -0.55 8.34 7.10 1z0qA8 PHE 20 HA -0.47 0.16 0.85 -0.75 4.62 4.41 1z0qA8 PHE 20 HB3 -0.06 -0.08 0.25 -0.04 3.06 3.13 1z0qA8 PHE 20 HD2 -0.06 0.00 0.03 -0.04 7.28 7.21 1z0qA8 PHE 20 HE2 -0.05 -0.00 0.00 -0.04 7.38 7.29 1z0qA8 PHE 20 HZ -0.06 -0.00 0.00 -0.04 7.32 7.22 1z0qA8 PHE 20 HB2 -0.19 0.02 0.10 -0.04 3.15 3.03 1z0qA8 ALA 21 H 0.18 0.69 0.30 -0.55 8.40 9.03 1z0qA8 ALA 21 HA 0.03 -0.02 0.46 -0.75 4.34 4.05 1z0qA8 ALA 21 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1z0qA8 GLU 22 H 0.08 0.89 -0.34 -0.55 8.60 8.69 1z0qA8 GLU 22 HA 0.01 0.10 0.33 -0.75 4.29 3.98 1z0qA8 GLU 22 HB3 0.01 -0.01 -0.30 -0.04 1.99 1.66 1z0qA8 GLU 22 HG3 -0.05 -0.08 -0.12 -0.04 2.34 2.04 1z0qA8 GLU 22 HB2 0.03 -0.15 -0.07 -0.04 2.09 1.86 1z0qA8 GLU 22 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1z0qA8 ASP 23 H 0.01 0.34 -0.44 -0.55 8.40 7.76 1z0qA8 ASP 23 HA -0.03 0.11 0.41 -0.75 4.63 4.37 1z0qA8 ASP 23 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 1z0qA8 ASP 23 HB2 -0.11 0.35 0.18 -0.04 2.71 3.08 1z0qA8 VAL 24 H 0.03 0.39 -0.13 -0.55 8.24 7.99 1z0qA8 VAL 24 HA 0.01 0.18 0.85 -0.75 4.13 4.41 1z0qA8 VAL 24 HB 0.01 0.00 -0.01 -0.04 2.12 2.08 1z0qA8 VAL 24 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 1z0qA8 VAL 24 HG23 0.08 -0.04 0.02 -0.04 0.95 0.98 1z0qA8 GLY 25 H 0.02 0.21 0.07 -0.55 8.43 8.18 1z0qA8 GLY 25 HA2 0.00 0.04 0.57 -0.51 4.01 4.11 1z0qA8 GLY 25 HA3 0.01 -0.01 0.47 -0.51 4.01 3.97 1z0qA8 SER 26 H 0.00 0.04 -1.23 -0.55 8.46 6.72 1z0qA8 SER 26 HA -0.00 -0.07 0.27 -0.75 4.49 3.94 1z0qA8 SER 26 HB3 -0.01 0.12 0.22 -0.04 3.93 4.22 1z0qA8 SER 26 HB2 0.01 0.06 -0.38 -0.04 3.95 3.60 1z0qA8 ASN 27 H -0.01 0.21 -0.09 -0.55 8.53 8.10 1z0qA8 ASN 27 HA -0.02 0.19 0.53 -0.75 4.76 4.71 1z0qA8 ASN 27 HB3 -0.01 -0.10 0.05 -0.04 2.79 2.69 1z0qA8 ASN 27 HD21 -0.02 0.20 0.27 -0.04 7.03 7.43 1z0qA8 ASN 27 HD22 -0.02 -0.10 0.08 -0.04 7.74 7.65 1z0qA8 ASN 27 HB2 -0.01 0.19 0.21 -0.04 2.88 3.23 1z0qA8 LYS 28 H -0.01 0.09 -0.06 -0.55 8.42 7.88 1z0qA8 LYS 28 HA -0.01 0.10 0.32 -0.75 4.32 3.98 1z0qA8 LYS 28 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.76 1z0qA8 LYS 28 HG3 -0.00 0.04 0.03 -0.04 1.46 1.48 1z0qA8 LYS 28 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1z0qA8 LYS 28 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1z0qA8 LYS 28 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.85 1z0qA8 LYS 28 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1z0qA8 LYS 28 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1z0qA8 LYS 28 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1z0qA8 GLY 29 H -0.01 0.13 -0.26 -0.55 8.43 7.74 1z0qA8 GLY 29 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1z0qA8 GLY 29 HA3 -0.02 0.09 0.25 -0.51 4.01 3.82 1z0qA8 ALA 30 H -0.02 0.26 -0.55 -0.55 8.40 7.54 1z0qA8 ALA 30 HA -0.04 -0.07 0.34 -0.75 4.34 3.82 1z0qA8 ALA 30 HB3 -0.03 0.07 0.16 -0.04 1.41 1.57 1z0qA8 ILE 31 H -0.02 0.43 -0.86 -0.55 8.25 7.26 1z0qA8 ILE 31 HA -0.02 0.07 0.62 -0.75 4.18 4.10 1z0qA8 ILE 31 HB -0.01 0.09 0.13 -0.04 1.89 2.06 1z0qA8 ILE 31 HG13 -0.01 0.27 0.03 -0.04 1.21 1.45 1z0qA8 ILE 31 HG23 -0.01 -0.04 0.04 -0.04 0.93 0.87 1z0qA8 ILE 31 HD13 -0.01 -0.06 0.02 -0.04 0.88 0.80 1z0qA8 ILE 31 HG12 -0.01 -0.08 -0.04 -0.04 1.49 1.32 1z0qA8 ILE 32 H -0.02 0.59 -0.05 -0.55 8.25 8.23 1z0qA8 ILE 32 HA -0.01 -0.01 0.33 -0.75 4.18 3.73 1z0qA8 ILE 32 HB -0.02 0.12 0.26 -0.04 1.89 2.20 1z0qA8 ILE 32 HG13 -0.01 0.02 0.16 -0.04 1.21 1.35 1z0qA8 ILE 32 HG23 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1z0qA8 ILE 32 HD13 -0.01 -0.03 0.07 -0.04 0.88 0.87 1z0qA8 ILE 32 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 1z0qA8 GLY 33 H -0.02 0.18 0.06 -0.55 8.43 8.10 1z0qA8 GLY 33 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 1z0qA8 GLY 33 HA3 -0.02 0.12 0.31 -0.51 4.01 3.90 1z0qA8 LEU 34 H -0.01 0.25 0.30 -0.55 8.37 8.36 1z0qA8 LEU 34 HA -0.01 0.04 0.40 -0.75 4.35 4.03 1z0qA8 LEU 34 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 1z0qA8 LEU 34 HG -0.01 0.02 0.08 -0.04 1.64 1.69 1z0qA8 LEU 34 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 1z0qA8 LEU 34 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 1z0qA8 LEU 34 HB2 -0.01 0.11 0.24 -0.04 1.64 1.93 1z0qA8 MET 35 H -0.01 1.14 -0.48 -0.55 8.47 8.58 1z0qA8 MET 35 HA -0.00 -0.11 0.67 -0.75 4.52 4.32 1z0qA8 MET 35 HB3 -0.00 -0.02 -0.08 -0.04 2.03 1.88 1z0qA8 MET 35 HG3 -0.00 -0.03 0.04 -0.04 2.56 2.53 1z0qA8 MET 35 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 1z0qA8 MET 35 HB2 -0.01 0.37 0.18 -0.04 2.15 2.65 1z0qA8 MET 35 HG2 -0.00 -0.17 0.05 -0.04 2.63 2.46 1z0qA8 VAL 36 H -0.01 0.79 -0.51 -0.55 8.24 7.96 1z0qA8 VAL 36 HA -0.00 -0.01 0.31 -0.75 4.13 3.68 1z0qA8 VAL 36 HB -0.00 0.15 0.06 -0.04 2.12 2.29 1z0qA8 VAL 36 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 1z0qA8 VAL 36 HG23 -0.01 -0.09 0.08 -0.04 0.95 0.88 1z0qA8 GLY 37 H -0.00 -0.01 -0.88 -0.55 8.43 6.99 1z0qA8 GLY 37 HA2 0.00 0.11 0.37 -0.51 4.01 3.98 1z0qA8 GLY 37 HA3 0.00 0.01 0.30 -0.51 4.01 3.82 1z0qA8 GLY 38 H -0.00 -0.04 -0.00 -0.55 8.43 7.84 1z0qA8 GLY 38 HA2 -0.00 0.21 0.86 -0.51 4.01 4.57 1z0qA8 GLY 38 HA3 -0.00 0.08 0.50 -0.51 4.01 4.08 1z0qA8 VAL 39 H -0.00 0.13 0.14 -0.55 8.24 7.96 1z0qA8 VAL 39 HA -0.00 0.13 0.39 -0.75 4.13 3.89 1z0qA8 VAL 39 HB -0.00 -0.05 0.02 -0.04 2.12 2.04 1z0qA8 VAL 39 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.92 1z0qA8 VAL 39 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1z0qA8 VAL 40 H -0.00 -0.14 -0.54 -0.55 8.24 7.01 1z0qA8 VAL 40 HA -0.00 0.04 0.31 -0.75 4.13 3.72 1z0qA8 VAL 40 HB 0.00 0.09 -0.34 -0.04 2.12 1.82 1z0qA8 VAL 40 HG13 0.00 0.03 -0.06 -0.04 0.97 0.89 1z0qA8 VAL 40 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 1z0qA8 ILE 41 H -0.00 -0.02 -0.03 -0.55 8.25 7.66 1z0qA8 ILE 41 HA -0.00 0.10 0.30 -0.75 4.18 3.83 1z0qA8 ILE 41 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 1z0qA8 ILE 41 HG13 -0.00 0.02 -0.02 -0.04 1.21 1.17 1z0qA8 ILE 41 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 1z0qA8 ILE 41 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.65 1z0qA8 ILE 41 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.44 1z0qA8 ALA 42 H -0.00 0.08 0.06 -0.55 8.40 8.00 1z0qA8 ALA 42 HA 0.00 0.22 0.31 -0.75 4.34 4.12 1z0qA8 ALA 42 HB3 0.00 0.01 0.09 -0.04 1.41 1.46