============================================================================= 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 -18.464 -4.062 -7.185 -99.200 -91.000 HIS 6 0.900 -19.596 -1.960 -1.041 -99.200 -91.000 TYR 10 0.840 -16.161 5.579 0.575 -99.200 -91.000 HIS 13 0.900 -14.157 10.744 -6.332 -99.200 -91.000 HIS 14 0.900 -7.793 6.563 -0.334 -99.200 -91.000 PHE 19 1.000 -2.583 5.553 -11.134 -99.200 -91.000 PHE 20 1.000 2.227 12.292 -8.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA19 ASP 1 HA -0.14 0.07 0.15 -0.75 4.63 3.95 1z0qA19 ASP 1 HB3 -0.39 -0.10 0.04 -0.04 2.70 2.22 1z0qA19 ASP 1 HB2 -0.24 -0.10 0.03 -0.04 2.71 2.37 1z0qA19 ALA 2 H -0.08 0.27 0.08 -0.55 8.40 8.12 1z0qA19 ALA 2 HA -0.07 0.00 0.31 -0.75 4.34 3.83 1z0qA19 ALA 2 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.35 1z0qA19 GLU 3 H -0.15 -0.12 -0.60 -0.55 8.60 7.19 1z0qA19 GLU 3 HA -0.18 0.22 0.73 -0.75 4.29 4.31 1z0qA19 GLU 3 HB3 0.21 -0.12 0.08 -0.04 1.99 2.13 1z0qA19 GLU 3 HG3 0.10 0.12 0.18 -0.04 2.34 2.71 1z0qA19 GLU 3 HB2 -0.08 0.27 -0.10 -0.04 2.09 2.14 1z0qA19 GLU 3 HG2 0.28 -0.07 0.03 -0.04 2.34 2.54 1z0qA19 PHE 4 H 0.13 0.27 0.07 -0.55 8.34 8.25 1z0qA19 PHE 4 HA 0.25 0.04 0.32 -0.75 4.62 4.49 1z0qA19 PHE 4 HB3 0.03 0.03 -0.02 -0.04 3.06 3.05 1z0qA19 PHE 4 HD2 0.11 -0.04 0.03 -0.04 7.28 7.34 1z0qA19 PHE 4 HE2 0.05 0.04 0.01 -0.04 7.38 7.44 1z0qA19 PHE 4 HZ 0.03 0.04 0.01 -0.04 7.32 7.36 1z0qA19 PHE 4 HB2 -0.03 0.01 0.04 -0.04 3.15 3.13 1z0qA19 ARG 5 H -0.12 -0.09 -0.81 -0.55 8.46 6.88 1z0qA19 ARG 5 HA -0.03 0.05 0.19 -0.75 4.34 3.80 1z0qA19 ARG 5 HB3 -0.09 0.08 -0.16 -0.04 1.80 1.59 1z0qA19 ARG 5 HG3 -0.05 -0.00 -0.01 -0.04 1.67 1.57 1z0qA19 ARG 5 HD3 -0.05 0.02 0.01 -0.04 3.22 3.17 1z0qA19 ARG 5 HB2 -0.12 -0.14 -0.08 -0.04 1.90 1.52 1z0qA19 ARG 5 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.59 1z0qA19 ARG 5 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 1z0qA19 HIS 6 H -0.60 0.66 -0.54 -0.55 8.41 7.37 1z0qA19 HIS 6 HA 0.10 0.11 0.41 -0.75 4.63 4.49 1z0qA19 HIS 6 HB3 0.10 0.05 0.08 -0.04 3.20 3.39 1z0qA19 HIS 6 HD2 0.08 0.00 0.01 -0.04 6.97 7.02 1z0qA19 HIS 6 HE1 0.31 -0.06 -0.33 -0.04 7.75 7.62 1z0qA19 HIS 6 HB2 0.15 -0.05 0.13 -0.04 3.26 3.46 1z0qA19 ASP 7 H 0.40 0.16 0.12 -0.55 8.40 8.53 1z0qA19 ASP 7 HA 0.48 0.06 0.38 -0.75 4.63 4.80 1z0qA19 ASP 7 HB3 0.10 -0.02 0.16 -0.04 2.70 2.90 1z0qA19 ASP 7 HB2 0.10 0.05 0.01 -0.04 2.71 2.83 1z0qA19 SER 8 H 0.21 0.73 -0.78 -0.55 8.46 8.07 1z0qA19 SER 8 HA 0.05 -0.14 0.37 -0.75 4.49 4.02 1z0qA19 SER 8 HB3 0.03 0.04 -0.31 -0.04 3.93 3.66 1z0qA19 SER 8 HB2 0.11 -0.11 -0.20 -0.04 3.95 3.70 1z0qA19 GLY 9 H -0.20 0.64 -0.50 -0.55 8.43 7.82 1z0qA19 GLY 9 HA2 -0.32 0.11 0.71 -0.51 4.01 4.00 1z0qA19 GLY 9 HA3 -0.91 0.07 0.38 -0.51 4.01 3.04 1z0qA19 TYR 10 H 0.08 0.24 -0.17 -0.55 8.29 7.89 1z0qA19 TYR 10 HA 0.17 0.08 0.43 -0.75 4.56 4.48 1z0qA19 TYR 10 HB3 0.02 0.08 0.15 -0.04 2.98 3.20 1z0qA19 TYR 10 HD2 0.03 -0.01 0.07 -0.04 7.15 7.21 1z0qA19 TYR 10 HE2 0.05 -0.08 -0.39 -0.04 6.85 6.39 1z0qA19 TYR 10 HB2 0.03 -0.04 -0.05 -0.04 3.06 2.95 1z0qA19 GLU 11 H 0.51 0.74 0.39 -0.55 8.60 9.69 1z0qA19 GLU 11 HA 0.20 0.01 0.38 -0.75 4.29 4.12 1z0qA19 GLU 11 HB3 0.09 -0.16 0.02 -0.04 1.99 1.90 1z0qA19 GLU 11 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 1z0qA19 GLU 11 HB2 0.17 -0.02 0.20 -0.04 2.09 2.40 1z0qA19 GLU 11 HG2 0.05 0.02 -0.15 -0.04 2.34 2.22 1z0qA19 VAL 12 H 0.07 0.14 -0.08 -0.55 8.24 7.82 1z0qA19 VAL 12 HA 0.06 0.05 0.30 -0.75 4.13 3.78 1z0qA19 VAL 12 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1z0qA19 VAL 12 HG13 -0.12 0.03 -0.13 -0.04 0.97 0.71 1z0qA19 VAL 12 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.90 1z0qA19 HIS 13 H 0.16 -0.05 -0.76 -0.55 8.41 7.22 1z0qA19 HIS 13 HA 0.08 0.06 0.48 -0.75 4.63 4.49 1z0qA19 HIS 13 HB3 0.09 -0.03 0.06 -0.04 3.20 3.29 1z0qA19 HIS 13 HD2 0.04 0.01 -0.00 -0.04 6.97 6.98 1z0qA19 HIS 13 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1z0qA19 HIS 13 HB2 0.09 -0.08 0.11 -0.04 3.26 3.34 1z0qA19 HIS 14 H 0.32 0.83 0.22 -0.55 8.41 9.23 1z0qA19 HIS 14 HA 0.09 -0.04 0.38 -0.75 4.63 4.31 1z0qA19 HIS 14 HB3 0.07 0.05 0.06 -0.04 3.20 3.34 1z0qA19 HIS 14 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1z0qA19 HIS 14 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1z0qA19 HIS 14 HB2 0.11 -0.01 -0.03 -0.04 3.26 3.28 1z0qA19 GLN 15 H 0.18 0.46 -0.45 -0.55 8.47 8.12 1z0qA19 GLN 15 HA 0.08 -0.16 0.24 -0.75 4.36 3.77 1z0qA19 GLN 15 HB3 0.16 0.34 0.01 -0.04 2.02 2.48 1z0qA19 GLN 15 HG3 0.41 -0.05 -0.04 -0.04 2.39 2.66 1z0qA19 GLN 15 HE21 0.05 0.04 -0.03 -0.04 6.97 6.99 1z0qA19 GLN 15 HE22 -0.13 0.00 -0.04 -0.04 7.69 7.48 1z0qA19 GLN 15 HB2 0.10 -0.05 0.03 -0.04 2.15 2.19 1z0qA19 GLN 15 HG2 0.35 0.03 -0.04 -0.04 2.40 2.71 1z0qA19 LYS 16 H 0.19 1.94 -0.39 -0.55 8.42 9.60 1z0qA19 LYS 16 HA 0.11 -0.03 0.37 -0.75 4.32 4.02 1z0qA19 LYS 16 HB3 0.09 -0.11 0.03 -0.04 1.79 1.76 1z0qA19 LYS 16 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 1z0qA19 LYS 16 HD3 0.18 -0.06 0.04 -0.04 1.68 1.80 1z0qA19 LYS 16 HE3 0.09 -0.02 0.02 -0.04 2.99 3.04 1z0qA19 LYS 16 HB2 0.12 0.11 -0.03 -0.04 1.87 2.03 1z0qA19 LYS 16 HG2 0.01 -0.05 0.01 -0.04 1.46 1.38 1z0qA19 LYS 16 HD2 0.16 0.14 0.12 -0.04 1.69 2.07 1z0qA19 LYS 16 HE2 0.05 0.01 0.05 -0.04 2.99 3.06 1z0qA19 LEU 17 H 0.15 0.31 -0.03 -0.55 8.37 8.25 1z0qA19 LEU 17 HA 0.20 0.18 1.00 -0.75 4.35 4.97 1z0qA19 LEU 17 HB3 0.11 -0.02 0.08 -0.04 1.64 1.77 1z0qA19 LEU 17 HG 0.16 0.03 0.08 -0.04 1.64 1.87 1z0qA19 LEU 17 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 1z0qA19 LEU 17 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 1z0qA19 LEU 17 HB2 0.11 0.02 0.05 -0.04 1.64 1.78 1z0qA19 VAL 18 H 0.10 0.24 0.07 -0.55 8.24 8.10 1z0qA19 VAL 18 HA 0.01 -0.00 0.30 -0.75 4.13 3.68 1z0qA19 VAL 18 HB -0.08 0.05 -0.12 -0.04 2.12 1.93 1z0qA19 VAL 18 HG13 -0.29 0.00 -0.01 -0.04 0.97 0.63 1z0qA19 VAL 18 HG23 -0.06 -0.03 -0.32 -0.04 0.95 0.50 1z0qA19 PHE 19 H 0.23 0.49 -0.68 -0.55 8.34 7.83 1z0qA19 PHE 19 HA 0.01 -0.02 0.38 -0.75 4.62 4.24 1z0qA19 PHE 19 HB3 0.02 -0.02 0.12 -0.04 3.06 3.14 1z0qA19 PHE 19 HD2 -0.02 -0.00 -0.17 -0.04 7.28 7.05 1z0qA19 PHE 19 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 1z0qA19 PHE 19 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1z0qA19 PHE 19 HB2 0.02 0.31 0.10 -0.04 3.15 3.54 1z0qA19 PHE 20 H 0.37 0.40 0.15 -0.55 8.34 8.69 1z0qA19 PHE 20 HA 0.16 0.01 0.41 -0.75 4.62 4.44 1z0qA19 PHE 20 HB3 0.06 -0.06 0.04 -0.04 3.06 3.06 1z0qA19 PHE 20 HD2 0.04 -0.01 0.09 -0.04 7.28 7.35 1z0qA19 PHE 20 HE2 0.01 -0.00 0.03 -0.04 7.38 7.38 1z0qA19 PHE 20 HZ 0.01 -0.00 0.02 -0.04 7.32 7.30 1z0qA19 PHE 20 HB2 0.07 0.10 0.27 -0.04 3.15 3.55 1z0qA19 ALA 21 H 0.20 0.29 -0.37 -0.55 8.40 7.98 1z0qA19 ALA 21 HA 0.09 0.01 0.56 -0.75 4.34 4.24 1z0qA19 ALA 21 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1z0qA19 GLU 22 H 0.07 0.67 -0.03 -0.55 8.60 8.77 1z0qA19 GLU 22 HA -0.04 -0.05 0.35 -0.75 4.29 3.81 1z0qA19 GLU 22 HB3 -0.24 -0.01 0.01 -0.04 1.99 1.70 1z0qA19 GLU 22 HG3 -0.13 -0.00 0.00 -0.04 2.34 2.17 1z0qA19 GLU 22 HB2 -0.09 0.12 0.13 -0.04 2.09 2.20 1z0qA19 GLU 22 HG2 -0.17 -0.07 -0.07 -0.04 2.34 1.99 1z0qA19 ASP 23 H 0.09 0.56 -0.24 -0.55 8.40 8.25 1z0qA19 ASP 23 HA -0.01 0.07 0.41 -0.75 4.63 4.35 1z0qA19 ASP 23 HB3 0.11 -0.02 0.04 -0.04 2.70 2.80 1z0qA19 ASP 23 HB2 0.16 0.11 0.14 -0.04 2.71 3.08 1z0qA19 VAL 24 H 0.12 0.37 0.02 -0.55 8.24 8.20 1z0qA19 VAL 24 HA 0.05 0.04 0.41 -0.75 4.13 3.87 1z0qA19 VAL 24 HB 0.04 -0.02 0.04 -0.04 2.12 2.13 1z0qA19 VAL 24 HG13 0.07 -0.01 0.05 -0.04 0.97 1.05 1z0qA19 VAL 24 HG23 0.11 0.05 0.24 -0.04 0.95 1.31 1z0qA19 GLY 25 H 0.03 0.73 0.07 -0.55 8.43 8.71 1z0qA19 GLY 25 HA2 0.00 -0.08 0.35 -0.51 4.01 3.77 1z0qA19 GLY 25 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 1z0qA19 SER 26 H -0.00 0.22 -1.02 -0.55 8.46 7.12 1z0qA19 SER 26 HA -0.02 -0.04 0.40 -0.75 4.49 4.08 1z0qA19 SER 26 HB3 -0.02 -0.13 0.13 -0.04 3.93 3.87 1z0qA19 SER 26 HB2 -0.02 0.17 0.31 -0.04 3.95 4.37 1z0qA19 ASN 27 H 0.01 0.75 -0.45 -0.55 8.53 8.28 1z0qA19 ASN 27 HA 0.01 0.00 0.36 -0.75 4.76 4.37 1z0qA19 ASN 27 HB3 0.01 -0.27 0.19 -0.04 2.79 2.67 1z0qA19 ASN 27 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 1z0qA19 ASN 27 HD22 0.01 0.05 0.01 -0.04 7.74 7.78 1z0qA19 ASN 27 HB2 0.01 0.14 0.22 -0.04 2.88 3.21 1z0qA19 LYS 28 H 0.00 0.03 -0.00 -0.55 8.42 7.90 1z0qA19 LYS 28 HA -0.00 -0.15 0.38 -0.75 4.32 3.80 1z0qA19 LYS 28 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1z0qA19 LYS 28 HG3 -0.01 0.05 -0.11 -0.04 1.46 1.35 1z0qA19 LYS 28 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1z0qA19 LYS 28 HE3 -0.01 0.07 0.02 -0.04 2.99 3.04 1z0qA19 LYS 28 HB2 -0.01 0.37 -0.10 -0.04 1.87 2.09 1z0qA19 LYS 28 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.42 1z0qA19 LYS 28 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1z0qA19 LYS 28 HE2 -0.00 -0.11 0.05 -0.04 2.99 2.89 1z0qA19 GLY 29 H -0.00 -0.09 0.07 -0.55 8.43 7.85 1z0qA19 GLY 29 HA2 -0.00 0.09 0.34 -0.51 4.01 3.94 1z0qA19 GLY 29 HA3 0.00 0.28 0.53 -0.51 4.01 4.32 1z0qA19 ALA 30 H 0.00 0.22 0.02 -0.55 8.40 8.10 1z0qA19 ALA 30 HA 0.00 0.16 0.50 -0.75 4.34 4.25 1z0qA19 ALA 30 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1z0qA19 ILE 31 H -0.00 -0.13 -0.71 -0.55 8.25 6.86 1z0qA19 ILE 31 HA -0.00 0.23 0.70 -0.75 4.18 4.36 1z0qA19 ILE 31 HB -0.00 -0.01 -0.01 -0.04 1.89 1.83 1z0qA19 ILE 31 HG13 -0.00 0.05 -0.24 -0.04 1.21 0.98 1z0qA19 ILE 31 HG23 -0.00 0.02 0.07 -0.04 0.93 0.98 1z0qA19 ILE 31 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.85 1z0qA19 ILE 31 HG12 -0.00 0.08 -0.02 -0.04 1.49 1.51 1z0qA19 ILE 32 H -0.00 0.37 -0.35 -0.55 8.25 7.72 1z0qA19 ILE 32 HA -0.00 0.05 0.23 -0.75 4.18 3.70 1z0qA19 ILE 32 HB -0.00 -0.00 0.12 -0.04 1.89 1.97 1z0qA19 ILE 32 HG13 -0.00 -0.06 0.12 -0.04 1.21 1.23 1z0qA19 ILE 32 HG23 -0.00 -0.04 -0.25 -0.04 0.93 0.59 1z0qA19 ILE 32 HD13 0.00 -0.03 0.06 -0.04 0.88 0.87 1z0qA19 ILE 32 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.43 1z0qA19 GLY 33 H -0.00 0.19 -0.04 -0.55 8.43 8.03 1z0qA19 GLY 33 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1z0qA19 GLY 33 HA3 -0.00 0.10 0.30 -0.51 4.01 3.89 1z0qA19 LEU 34 H -0.00 0.25 0.34 -0.55 8.37 8.40 1z0qA19 LEU 34 HA -0.00 0.03 0.44 -0.75 4.35 4.06 1z0qA19 LEU 34 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 1z0qA19 LEU 34 HG -0.00 0.02 0.08 -0.04 1.64 1.70 1z0qA19 LEU 34 HD13 -0.00 -0.01 0.10 -0.04 0.93 0.98 1z0qA19 LEU 34 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 1z0qA19 LEU 34 HB2 -0.00 0.09 0.24 -0.04 1.64 1.92 1z0qA19 MET 35 H -0.00 0.96 -0.72 -0.55 8.47 8.15 1z0qA19 MET 35 HA -0.00 -0.05 0.83 -0.75 4.52 4.54 1z0qA19 MET 35 HB3 -0.00 0.01 -0.03 -0.04 2.03 1.96 1z0qA19 MET 35 HG3 -0.00 0.03 -0.11 -0.04 2.56 2.44 1z0qA19 MET 35 HE3 -0.00 -0.00 -0.08 -0.04 2.10 1.97 1z0qA19 MET 35 HB2 -0.00 0.22 0.05 -0.04 2.15 2.39 1z0qA19 MET 35 HG2 -0.00 -0.18 0.01 -0.04 2.63 2.42 1z0qA19 VAL 36 H -0.00 1.01 -0.44 -0.55 8.24 8.26 1z0qA19 VAL 36 HA -0.00 -0.05 0.27 -0.75 4.13 3.60 1z0qA19 VAL 36 HB -0.00 -0.01 0.00 -0.04 2.12 2.07 1z0qA19 VAL 36 HG13 -0.00 -0.09 0.11 -0.04 0.97 0.94 1z0qA19 VAL 36 HG23 -0.00 -0.09 -0.07 -0.04 0.95 0.75 1z0qA19 GLY 37 H -0.00 -0.12 -0.74 -0.55 8.43 7.03 1z0qA19 GLY 37 HA2 -0.00 0.09 0.33 -0.51 4.01 3.92 1z0qA19 GLY 37 HA3 -0.00 0.04 0.39 -0.51 4.01 3.93 1z0qA19 GLY 38 H -0.00 -0.01 -0.05 -0.55 8.43 7.81 1z0qA19 GLY 38 HA2 -0.00 0.25 0.83 -0.51 4.01 4.57 1z0qA19 GLY 38 HA3 -0.00 0.06 0.46 -0.51 4.01 4.02 1z0qA19 VAL 39 H -0.00 0.19 0.18 -0.55 8.24 8.06 1z0qA19 VAL 39 HA -0.00 0.14 0.40 -0.75 4.13 3.92 1z0qA19 VAL 39 HB -0.00 -0.03 0.05 -0.04 2.12 2.10 1z0qA19 VAL 39 HG13 -0.00 0.02 0.04 -0.04 0.97 0.98 1z0qA19 VAL 39 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 1z0qA19 VAL 40 H -0.00 -0.19 -0.53 -0.55 8.24 6.97 1z0qA19 VAL 40 HA -0.00 -0.03 0.27 -0.75 4.13 3.61 1z0qA19 VAL 40 HB -0.00 0.04 0.13 -0.04 2.12 2.25 1z0qA19 VAL 40 HG13 -0.00 0.04 -0.16 -0.04 0.97 0.80 1z0qA19 VAL 40 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1z0qA19 ILE 41 H -0.00 0.07 -0.20 -0.55 8.25 7.57 1z0qA19 ILE 41 HA -0.00 -0.03 0.34 -0.75 4.18 3.73 1z0qA19 ILE 41 HB -0.00 0.08 -0.05 -0.04 1.89 1.88 1z0qA19 ILE 41 HG13 -0.00 -0.09 0.01 -0.04 1.21 1.09 1z0qA19 ILE 41 HG23 -0.00 -0.00 0.03 -0.04 0.93 0.92 1z0qA19 ILE 41 HD13 -0.00 0.04 -0.05 -0.04 0.88 0.83 1z0qA19 ILE 41 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 1z0qA19 ALA 42 H -0.00 0.03 0.07 -0.55 8.40 7.95 1z0qA19 ALA 42 HA -0.00 0.20 0.29 -0.75 4.34 4.07 1z0qA19 ALA 42 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46