============================================================================= 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 -11.851 -3.427 -9.075 -99.200 -91.000 HIS 6 0.900 -22.202 -2.542 -2.956 -99.200 -91.000 TYR 10 0.840 -16.655 3.166 -1.314 -99.200 -91.000 HIS 13 0.900 -14.311 10.760 -4.706 -99.200 -91.000 HIS 14 0.900 -7.306 5.771 -0.429 -99.200 -91.000 PHE 19 1.000 -3.571 8.834 -9.907 -99.200 -91.000 PHE 20 1.000 0.876 11.608 -9.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA27 ASP 1 HA 0.06 -0.14 0.19 -0.75 4.63 3.99 1z0qA27 ASP 1 HB3 0.03 0.01 0.06 -0.04 2.70 2.75 1z0qA27 ASP 1 HB2 0.04 -0.05 -0.00 -0.04 2.71 2.66 1z0qA27 ALA 2 H 0.11 0.00 0.04 -0.55 8.40 8.01 1z0qA27 ALA 2 HA 0.12 -0.16 0.43 -0.75 4.34 3.98 1z0qA27 ALA 2 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1z0qA27 GLU 3 H 0.19 -0.12 0.19 -0.55 8.60 8.31 1z0qA27 GLU 3 HA 0.06 0.17 0.50 -0.75 4.29 4.27 1z0qA27 GLU 3 HB3 -0.19 -0.01 -0.09 -0.04 1.99 1.66 1z0qA27 GLU 3 HG3 -0.06 -0.11 0.08 -0.04 2.34 2.20 1z0qA27 GLU 3 HB2 -0.03 0.08 -0.44 -0.04 2.09 1.67 1z0qA27 GLU 3 HG2 -0.09 0.02 -0.02 -0.04 2.34 2.21 1z0qA27 PHE 4 H 0.30 0.16 0.18 -0.55 8.34 8.42 1z0qA27 PHE 4 HA 0.04 0.13 0.28 -0.75 4.62 4.32 1z0qA27 PHE 4 HB3 0.03 0.09 -0.01 -0.04 3.06 3.13 1z0qA27 PHE 4 HD2 0.02 -0.06 0.06 -0.04 7.28 7.25 1z0qA27 PHE 4 HE2 0.01 0.04 -0.00 -0.04 7.38 7.39 1z0qA27 PHE 4 HZ 0.01 0.05 -0.01 -0.04 7.32 7.32 1z0qA27 PHE 4 HB2 0.02 -0.06 0.12 -0.04 3.15 3.19 1z0qA27 ARG 5 H 0.18 -0.06 -0.40 -0.55 8.46 7.63 1z0qA27 ARG 5 HA 0.10 0.12 0.39 -0.75 4.34 4.20 1z0qA27 ARG 5 HB3 0.08 -0.05 0.06 -0.04 1.80 1.84 1z0qA27 ARG 5 HG3 -0.01 0.09 -0.42 -0.04 1.67 1.28 1z0qA27 ARG 5 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.18 1z0qA27 ARG 5 HB2 0.04 0.07 0.04 -0.04 1.90 2.01 1z0qA27 ARG 5 HG2 0.11 -0.19 -0.07 -0.04 1.67 1.49 1z0qA27 ARG 5 HD2 0.02 0.02 -0.04 -0.04 3.22 3.19 1z0qA27 HIS 6 H 0.18 0.18 -0.15 -0.55 8.41 8.07 1z0qA27 HIS 6 HA 0.10 0.13 0.60 -0.75 4.63 4.71 1z0qA27 HIS 6 HB3 0.03 0.04 0.01 -0.04 3.20 3.25 1z0qA27 HIS 6 HD2 0.12 -0.02 0.05 -0.04 6.97 7.07 1z0qA27 HIS 6 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 1z0qA27 HIS 6 HB2 0.04 -0.05 0.11 -0.04 3.26 3.33 1z0qA27 ASP 7 H 0.12 0.77 0.04 -0.55 8.40 8.78 1z0qA27 ASP 7 HA -0.21 0.10 0.48 -0.75 4.63 4.25 1z0qA27 ASP 7 HB3 -0.25 -0.05 0.12 -0.04 2.70 2.48 1z0qA27 ASP 7 HB2 -0.13 -0.04 -0.08 -0.04 2.71 2.42 1z0qA27 SER 8 H 0.24 0.05 -1.11 -0.55 8.46 7.09 1z0qA27 SER 8 HA 0.18 -0.01 0.33 -0.75 4.49 4.23 1z0qA27 SER 8 HB3 0.09 0.01 0.14 -0.04 3.93 4.13 1z0qA27 SER 8 HB2 0.10 0.06 0.22 -0.04 3.95 4.30 1z0qA27 GLY 9 H 0.00 0.15 -0.00 -0.55 8.43 8.04 1z0qA27 GLY 9 HA2 -0.11 0.04 0.28 -0.51 4.01 3.71 1z0qA27 GLY 9 HA3 -0.31 -0.00 0.32 -0.51 4.01 3.51 1z0qA27 TYR 10 H -0.81 0.09 0.00 -0.55 8.29 7.02 1z0qA27 TYR 10 HA 0.14 -0.03 0.40 -0.75 4.56 4.31 1z0qA27 TYR 10 HB3 0.04 0.00 0.13 -0.04 2.98 3.11 1z0qA27 TYR 10 HD2 0.04 0.22 -0.33 -0.04 7.15 7.05 1z0qA27 TYR 10 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 1z0qA27 TYR 10 HB2 0.07 0.04 0.09 -0.04 3.06 3.22 1z0qA27 GLU 11 H 0.46 0.24 -0.01 -0.55 8.60 8.75 1z0qA27 GLU 11 HA 0.15 -0.13 0.37 -0.75 4.29 3.92 1z0qA27 GLU 11 HB3 0.19 0.37 0.35 -0.04 1.99 2.86 1z0qA27 GLU 11 HG3 0.16 -0.06 -0.03 -0.04 2.34 2.37 1z0qA27 GLU 11 HB2 0.03 -0.12 0.18 -0.04 2.09 2.14 1z0qA27 GLU 11 HG2 0.11 -0.10 -0.03 -0.04 2.34 2.28 1z0qA27 VAL 12 H 0.14 0.28 0.03 -0.55 8.24 8.14 1z0qA27 VAL 12 HA 0.05 -0.07 0.33 -0.75 4.13 3.68 1z0qA27 VAL 12 HB 0.03 -0.08 0.06 -0.04 2.12 2.10 1z0qA27 VAL 12 HG13 -0.04 0.04 -0.19 -0.04 0.97 0.74 1z0qA27 VAL 12 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.74 1z0qA27 HIS 13 H 0.13 0.66 -0.33 -0.55 8.41 8.33 1z0qA27 HIS 13 HA 0.01 -0.05 0.41 -0.75 4.63 4.25 1z0qA27 HIS 13 HB3 0.04 -0.11 0.09 -0.04 3.20 3.18 1z0qA27 HIS 13 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 1z0qA27 HIS 13 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 1z0qA27 HIS 13 HB2 0.06 0.12 0.05 -0.04 3.26 3.45 1z0qA27 HIS 14 H 0.29 0.66 0.21 -0.55 8.41 9.03 1z0qA27 HIS 14 HA 0.07 -0.06 0.40 -0.75 4.63 4.29 1z0qA27 HIS 14 HB3 0.08 0.04 0.08 -0.04 3.20 3.36 1z0qA27 HIS 14 HD2 0.03 0.00 -0.01 -0.04 6.97 6.95 1z0qA27 HIS 14 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75 1z0qA27 HIS 14 HB2 0.10 -0.02 0.03 -0.04 3.26 3.33 1z0qA27 GLN 15 H 0.14 0.63 -0.32 -0.55 8.47 8.38 1z0qA27 GLN 15 HA 0.10 -0.29 0.33 -0.75 4.36 3.75 1z0qA27 GLN 15 HB3 0.03 0.09 0.04 -0.04 2.02 2.13 1z0qA27 GLN 15 HG3 -0.21 0.20 -0.33 -0.04 2.39 2.01 1z0qA27 GLN 15 HE21 -2.66 -0.04 -0.11 -0.04 6.97 4.11 1z0qA27 GLN 15 HE22 -1.00 0.10 -0.28 -0.04 7.69 6.47 1z0qA27 GLN 15 HB2 0.04 -0.16 0.08 -0.04 2.15 2.07 1z0qA27 GLN 15 HG2 -0.12 0.02 0.07 -0.04 2.40 2.33 1z0qA27 LYS 16 H 0.09 1.70 -0.45 -0.55 8.42 9.20 1z0qA27 LYS 16 HA -0.06 -0.03 0.39 -0.75 4.32 3.86 1z0qA27 LYS 16 HB3 0.09 -0.13 0.06 -0.04 1.79 1.76 1z0qA27 LYS 16 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 1z0qA27 LYS 16 HD3 0.20 -0.06 0.05 -0.04 1.68 1.83 1z0qA27 LYS 16 HE3 0.13 -0.04 0.01 -0.04 2.99 3.05 1z0qA27 LYS 16 HB2 0.09 0.17 0.08 -0.04 1.87 2.17 1z0qA27 LYS 16 HG2 0.04 -0.07 0.02 -0.04 1.46 1.40 1z0qA27 LYS 16 HD2 0.07 0.11 0.13 -0.04 1.69 1.95 1z0qA27 LYS 16 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 1z0qA27 LEU 17 H 0.20 0.05 -0.24 -0.55 8.37 7.83 1z0qA27 LEU 17 HA 0.59 0.22 0.99 -0.75 4.35 5.40 1z0qA27 LEU 17 HB3 0.14 -0.06 0.00 -0.04 1.64 1.68 1z0qA27 LEU 17 HG 0.10 0.15 0.09 -0.04 1.64 1.93 1z0qA27 LEU 17 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 1z0qA27 LEU 17 HD23 -0.14 -0.03 0.07 -0.04 0.89 0.74 1z0qA27 LEU 17 HB2 0.13 0.01 0.00 -0.04 1.64 1.74 1z0qA27 VAL 18 H 0.23 0.21 0.10 -0.55 8.24 8.23 1z0qA27 VAL 18 HA 0.12 -0.02 0.40 -0.75 4.13 3.88 1z0qA27 VAL 18 HB 0.04 0.02 -0.01 -0.04 2.12 2.13 1z0qA27 VAL 18 HG13 -0.14 0.01 0.00 -0.04 0.97 0.80 1z0qA27 VAL 18 HG23 0.08 -0.05 -0.17 -0.04 0.95 0.77 1z0qA27 PHE 19 H 0.43 0.20 -0.08 -0.55 8.34 8.34 1z0qA27 PHE 19 HA 0.02 -0.02 0.27 -0.75 4.62 4.13 1z0qA27 PHE 19 HB3 0.05 -0.04 0.10 -0.04 3.06 3.13 1z0qA27 PHE 19 HD2 0.08 -0.20 -0.28 -0.04 7.28 6.84 1z0qA27 PHE 19 HE2 0.19 -0.00 0.04 -0.04 7.38 7.56 1z0qA27 PHE 19 HZ 0.35 -0.04 0.00 -0.04 7.32 7.58 1z0qA27 PHE 19 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 1z0qA27 PHE 20 H 0.36 0.84 -0.67 -0.55 8.34 8.32 1z0qA27 PHE 20 HA -0.61 0.07 0.71 -0.75 4.62 4.03 1z0qA27 PHE 20 HB3 -0.07 -0.17 0.24 -0.04 3.06 3.02 1z0qA27 PHE 20 HD2 -0.13 0.03 -0.04 -0.04 7.28 7.10 1z0qA27 PHE 20 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.32 1z0qA27 PHE 20 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 1z0qA27 PHE 20 HB2 -0.18 0.05 0.24 -0.04 3.15 3.21 1z0qA27 ALA 21 H 0.19 0.29 0.13 -0.55 8.40 8.47 1z0qA27 ALA 21 HA 0.10 0.03 0.50 -0.75 4.34 4.22 1z0qA27 ALA 21 HB3 0.07 -0.00 0.05 -0.04 1.41 1.48 1z0qA27 GLU 22 H 0.08 0.35 0.16 -0.55 8.60 8.65 1z0qA27 GLU 22 HA 0.02 -0.03 0.27 -0.75 4.29 3.80 1z0qA27 GLU 22 HB3 0.04 0.02 -0.30 -0.04 1.99 1.71 1z0qA27 GLU 22 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.16 1z0qA27 GLU 22 HB2 0.04 -0.19 0.00 -0.04 2.09 1.90 1z0qA27 GLU 22 HG2 -0.01 -0.05 -0.10 -0.04 2.34 2.14 1z0qA27 ASP 23 H -0.02 0.24 -0.94 -0.55 8.40 7.13 1z0qA27 ASP 23 HA -0.03 -0.08 0.27 -0.75 4.63 4.04 1z0qA27 ASP 23 HB3 -0.11 -0.05 0.03 -0.04 2.70 2.54 1z0qA27 ASP 23 HB2 -0.14 0.31 0.14 -0.04 2.71 2.97 1z0qA27 VAL 24 H -0.01 0.35 0.12 -0.55 8.24 8.15 1z0qA27 VAL 24 HA -0.01 0.01 0.59 -0.75 4.13 3.96 1z0qA27 VAL 24 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 1z0qA27 VAL 24 HG13 -0.00 0.00 0.05 -0.04 0.97 0.98 1z0qA27 VAL 24 HG23 0.06 0.11 0.19 -0.04 0.95 1.27 1z0qA27 GLY 25 H 0.00 0.11 0.08 -0.55 8.43 8.08 1z0qA27 GLY 25 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 1z0qA27 GLY 25 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 1z0qA27 SER 26 H 0.00 0.49 -1.04 -0.55 8.46 7.37 1z0qA27 SER 26 HA 0.00 0.07 0.63 -0.75 4.49 4.45 1z0qA27 SER 26 HB3 0.00 -0.10 0.13 -0.04 3.93 3.91 1z0qA27 SER 26 HB2 0.01 0.20 0.08 -0.04 3.95 4.19 1z0qA27 ASN 27 H -0.01 0.44 0.02 -0.55 8.53 8.44 1z0qA27 ASN 27 HA -0.01 0.06 0.36 -0.75 4.76 4.42 1z0qA27 ASN 27 HB3 -0.00 -0.25 0.02 -0.04 2.79 2.51 1z0qA27 ASN 27 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1z0qA27 ASN 27 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 1z0qA27 ASN 27 HB2 -0.00 0.16 -0.43 -0.04 2.88 2.57 1z0qA27 LYS 28 H -0.00 0.21 -0.02 -0.55 8.42 8.05 1z0qA27 LYS 28 HA 0.00 0.03 0.36 -0.75 4.32 3.96 1z0qA27 LYS 28 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.76 1z0qA27 LYS 28 HG3 -0.00 0.04 -0.79 -0.04 1.46 0.67 1z0qA27 LYS 28 HD3 0.01 -0.00 -0.12 -0.04 1.68 1.52 1z0qA27 LYS 28 HE3 0.03 0.08 -0.10 -0.04 2.99 2.96 1z0qA27 LYS 28 HB2 -0.02 0.27 0.13 -0.04 1.87 2.20 1z0qA27 LYS 28 HG2 0.00 -0.05 -0.22 -0.04 1.46 1.15 1z0qA27 LYS 28 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1z0qA27 LYS 28 HE2 0.04 -0.05 -0.20 -0.04 2.99 2.75 1z0qA27 GLY 29 H -0.02 0.98 -0.36 -0.55 8.43 8.49 1z0qA27 GLY 29 HA2 -0.02 0.11 0.49 -0.51 4.01 4.08 1z0qA27 GLY 29 HA3 -0.02 0.10 0.29 -0.51 4.01 3.88 1z0qA27 ALA 30 H -0.01 0.13 -0.21 -0.55 8.40 7.76 1z0qA27 ALA 30 HA -0.01 0.14 0.43 -0.75 4.34 4.15 1z0qA27 ALA 30 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1z0qA27 ILE 31 H -0.00 0.17 -1.41 -0.55 8.25 6.47 1z0qA27 ILE 31 HA 0.00 -0.01 0.19 -0.75 4.18 3.61 1z0qA27 ILE 31 HB 0.00 0.30 0.01 -0.04 1.89 2.17 1z0qA27 ILE 31 HG13 0.00 -0.26 0.03 -0.04 1.21 0.95 1z0qA27 ILE 31 HG23 0.01 -0.02 -0.30 -0.04 0.93 0.58 1z0qA27 ILE 31 HD13 0.02 -0.04 0.07 -0.04 0.88 0.89 1z0qA27 ILE 31 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 1z0qA27 ILE 32 H -0.00 0.19 -0.66 -0.55 8.25 7.22 1z0qA27 ILE 32 HA -0.00 0.01 0.25 -0.75 4.18 3.68 1z0qA27 ILE 32 HB 0.00 0.21 -0.19 -0.04 1.89 1.86 1z0qA27 ILE 32 HG13 -0.00 -0.01 -0.08 -0.04 1.21 1.08 1z0qA27 ILE 32 HG23 0.00 -0.06 -0.09 -0.04 0.93 0.74 1z0qA27 ILE 32 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 1z0qA27 ILE 32 HG12 -0.00 -0.06 -0.05 -0.04 1.49 1.33 1z0qA27 GLY 33 H 0.00 0.40 0.43 -0.55 8.43 8.72 1z0qA27 GLY 33 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 1z0qA27 GLY 33 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1z0qA27 LEU 34 H 0.01 0.09 0.15 -0.55 8.37 8.08 1z0qA27 LEU 34 HA 0.00 0.02 0.34 -0.75 4.35 3.96 1z0qA27 LEU 34 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 1z0qA27 LEU 34 HG 0.00 -0.02 0.03 -0.04 1.64 1.62 1z0qA27 LEU 34 HD13 0.00 0.01 0.05 -0.04 0.93 0.94 1z0qA27 LEU 34 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 1z0qA27 LEU 34 HB2 0.00 -0.01 0.15 -0.04 1.64 1.74 1z0qA27 MET 35 H 0.00 0.84 -0.75 -0.55 8.47 8.02 1z0qA27 MET 35 HA -0.00 0.09 0.54 -0.75 4.52 4.39 1z0qA27 MET 35 HB3 -0.00 -0.09 -0.22 -0.04 2.03 1.68 1z0qA27 MET 35 HG3 -0.00 0.04 -0.14 -0.04 2.56 2.43 1z0qA27 MET 35 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 1z0qA27 MET 35 HB2 -0.00 0.12 -0.02 -0.04 2.15 2.21 1z0qA27 MET 35 HG2 -0.00 -0.02 -0.25 -0.04 2.63 2.32 1z0qA27 VAL 36 H 0.00 0.06 -0.34 -0.55 8.24 7.41 1z0qA27 VAL 36 HA 0.00 -0.01 0.33 -0.75 4.13 3.69 1z0qA27 VAL 36 HB 0.00 0.16 -0.58 -0.04 2.12 1.66 1z0qA27 VAL 36 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 1z0qA27 VAL 36 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1z0qA27 GLY 37 H -0.00 -0.07 -1.67 -0.55 8.43 6.15 1z0qA27 GLY 37 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1z0qA27 GLY 37 HA3 -0.00 0.13 0.43 -0.51 4.01 4.06 1z0qA27 GLY 38 H -0.00 0.27 0.16 -0.55 8.43 8.31 1z0qA27 GLY 38 HA2 -0.00 0.19 0.70 -0.51 4.01 4.38 1z0qA27 GLY 38 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 1z0qA27 VAL 39 H -0.00 0.60 0.36 -0.55 8.24 8.64 1z0qA27 VAL 39 HA -0.00 0.29 0.59 -0.75 4.13 4.25 1z0qA27 VAL 39 HB -0.00 0.03 -0.51 -0.04 2.12 1.59 1z0qA27 VAL 39 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.75 1z0qA27 VAL 39 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.85 1z0qA27 VAL 40 H -0.00 0.02 -1.07 -0.55 8.24 6.64 1z0qA27 VAL 40 HA -0.00 -0.06 0.32 -0.75 4.13 3.64 1z0qA27 VAL 40 HB -0.00 -0.00 -0.27 -0.04 2.12 1.81 1z0qA27 VAL 40 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.96 1z0qA27 VAL 40 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.87 1z0qA27 ILE 41 H -0.00 0.01 0.01 -0.55 8.25 7.72 1z0qA27 ILE 41 HA -0.00 0.11 0.31 -0.75 4.18 3.84 1z0qA27 ILE 41 HB -0.00 -0.00 0.03 -0.04 1.89 1.88 1z0qA27 ILE 41 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 1z0qA27 ILE 41 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 1z0qA27 ILE 41 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 1z0qA27 ILE 41 HG12 -0.00 0.02 0.02 -0.04 1.49 1.48 1z0qA27 ALA 42 H -0.00 0.09 0.07 -0.55 8.40 8.02 1z0qA27 ALA 42 HA -0.00 0.01 0.21 -0.75 4.34 3.81 1z0qA27 ALA 42 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.28