============================================================================= 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 -15.309 -4.262 -8.843 -99.200 -91.000 HIS 6 0.900 -20.175 -2.898 0.462 -99.200 -91.000 TYR 10 0.840 -16.991 4.623 -0.851 -99.200 -91.000 HIS 13 0.900 -14.109 10.327 -6.878 -99.200 -91.000 HIS 14 0.900 -8.312 6.979 0.276 -99.200 -91.000 PHE 19 1.000 -3.917 4.204 -9.887 -99.200 -91.000 PHE 20 1.000 1.099 11.525 -10.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA28 ASP 1 HA -0.04 0.04 0.13 -0.75 4.63 4.00 1z0qA28 ASP 1 HB3 0.02 0.04 -0.06 -0.04 2.70 2.66 1z0qA28 ASP 1 HB2 -0.20 -0.14 -0.05 -0.04 2.71 2.27 1z0qA28 ALA 2 H -0.03 0.19 0.08 -0.55 8.40 8.09 1z0qA28 ALA 2 HA 0.03 -0.10 0.38 -0.75 4.34 3.91 1z0qA28 ALA 2 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1z0qA28 GLU 3 H 0.13 -0.18 0.04 -0.55 8.60 8.04 1z0qA28 GLU 3 HA 0.18 0.14 0.39 -0.75 4.29 4.25 1z0qA28 GLU 3 HB3 0.29 -0.08 -0.17 -0.04 1.99 1.99 1z0qA28 GLU 3 HG3 0.13 -0.06 0.08 -0.04 2.34 2.44 1z0qA28 GLU 3 HB2 0.15 0.31 -0.54 -0.04 2.09 1.97 1z0qA28 GLU 3 HG2 0.11 -0.03 -0.02 -0.04 2.34 2.36 1z0qA28 PHE 4 H 0.47 0.16 0.06 -0.55 8.34 8.47 1z0qA28 PHE 4 HA 0.04 0.04 0.33 -0.75 4.62 4.28 1z0qA28 PHE 4 HB3 -0.01 0.06 -0.03 -0.04 3.06 3.04 1z0qA28 PHE 4 HD2 0.01 -0.06 -0.03 -0.04 7.28 7.17 1z0qA28 PHE 4 HE2 0.01 0.05 -0.03 -0.04 7.38 7.36 1z0qA28 PHE 4 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1z0qA28 PHE 4 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.18 1z0qA28 ARG 5 H 0.07 -0.06 -0.25 -0.55 8.46 7.67 1z0qA28 ARG 5 HA -0.08 0.05 0.29 -0.75 4.34 3.85 1z0qA28 ARG 5 HB3 -1.21 0.10 -0.12 -0.04 1.80 0.53 1z0qA28 ARG 5 HG3 -0.13 0.01 0.02 -0.04 1.67 1.53 1z0qA28 ARG 5 HD3 -0.35 0.02 -0.05 -0.04 3.22 2.80 1z0qA28 ARG 5 HB2 -0.20 -0.10 0.01 -0.04 1.90 1.56 1z0qA28 ARG 5 HG2 -0.12 -0.01 0.06 -0.04 1.67 1.57 1z0qA28 ARG 5 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.09 1z0qA28 HIS 6 H 0.12 0.31 -0.57 -0.55 8.41 7.73 1z0qA28 HIS 6 HA 0.13 0.06 0.78 -0.75 4.63 4.85 1z0qA28 HIS 6 HB3 0.14 0.07 0.04 -0.04 3.20 3.40 1z0qA28 HIS 6 HD2 0.06 0.04 -0.09 -0.04 6.97 6.94 1z0qA28 HIS 6 HE1 0.05 0.02 -0.06 -0.04 7.75 7.72 1z0qA28 HIS 6 HB2 0.17 0.00 0.06 -0.04 3.26 3.45 1z0qA28 ASP 7 H 0.19 -0.00 0.16 -0.55 8.40 8.19 1z0qA28 ASP 7 HA 0.44 0.12 0.47 -0.75 4.63 4.91 1z0qA28 ASP 7 HB3 0.04 -0.10 -0.03 -0.04 2.70 2.58 1z0qA28 ASP 7 HB2 0.06 0.04 -0.18 -0.04 2.71 2.59 1z0qA28 SER 8 H -0.02 0.38 0.21 -0.55 8.46 8.49 1z0qA28 SER 8 HA -0.09 -0.01 0.50 -0.75 4.49 4.14 1z0qA28 SER 8 HB3 -0.10 0.11 0.17 -0.04 3.93 4.07 1z0qA28 SER 8 HB2 -0.17 0.03 0.14 -0.04 3.95 3.91 1z0qA28 GLY 9 H -0.31 -0.09 -0.62 -0.55 8.43 6.86 1z0qA28 GLY 9 HA2 -0.33 0.21 0.56 -0.51 4.01 3.94 1z0qA28 GLY 9 HA3 -0.91 0.06 0.27 -0.51 4.01 2.92 1z0qA28 TYR 10 H 0.02 0.15 -0.38 -0.55 8.29 7.53 1z0qA28 TYR 10 HA 0.18 0.11 0.42 -0.75 4.56 4.51 1z0qA28 TYR 10 HB3 0.05 0.10 0.12 -0.04 2.98 3.22 1z0qA28 TYR 10 HD2 0.04 0.06 0.01 -0.04 7.15 7.22 1z0qA28 TYR 10 HE2 0.05 -0.00 -0.21 -0.04 6.85 6.65 1z0qA28 TYR 10 HB2 0.08 0.01 -0.08 -0.04 3.06 3.03 1z0qA28 GLU 11 H 0.49 0.75 0.34 -0.55 8.60 9.63 1z0qA28 GLU 11 HA 0.17 0.05 0.37 -0.75 4.29 4.12 1z0qA28 GLU 11 HB3 0.03 -0.21 0.01 -0.04 1.99 1.78 1z0qA28 GLU 11 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1z0qA28 GLU 11 HB2 0.14 0.01 0.19 -0.04 2.09 2.39 1z0qA28 GLU 11 HG2 0.03 0.00 -0.17 -0.04 2.34 2.16 1z0qA28 VAL 12 H 0.02 0.11 -0.05 -0.55 8.24 7.77 1z0qA28 VAL 12 HA 0.07 0.06 0.28 -0.75 4.13 3.79 1z0qA28 VAL 12 HB -0.05 -0.01 0.08 -0.04 2.12 2.10 1z0qA28 VAL 12 HG13 -0.13 -0.05 -0.05 -0.04 0.97 0.70 1z0qA28 VAL 12 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.80 1z0qA28 HIS 13 H 0.15 -0.06 -0.94 -0.55 8.41 7.02 1z0qA28 HIS 13 HA 0.07 0.08 0.52 -0.75 4.63 4.54 1z0qA28 HIS 13 HB3 0.08 -0.01 0.07 -0.04 3.20 3.30 1z0qA28 HIS 13 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 1z0qA28 HIS 13 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1z0qA28 HIS 13 HB2 0.08 -0.12 0.09 -0.04 3.26 3.27 1z0qA28 HIS 14 H 0.32 0.83 0.25 -0.55 8.41 9.27 1z0qA28 HIS 14 HA 0.09 -0.02 0.38 -0.75 4.63 4.33 1z0qA28 HIS 14 HB3 0.08 0.06 0.07 -0.04 3.20 3.36 1z0qA28 HIS 14 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1z0qA28 HIS 14 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1z0qA28 HIS 14 HB2 0.10 -0.04 0.02 -0.04 3.26 3.30 1z0qA28 GLN 15 H 0.19 0.57 -0.53 -0.55 8.47 8.15 1z0qA28 GLN 15 HA 0.11 -0.11 0.34 -0.75 4.36 3.94 1z0qA28 GLN 15 HB3 0.40 0.09 -0.08 -0.04 2.02 2.39 1z0qA28 GLN 15 HG3 0.05 -0.16 -0.07 -0.04 2.39 2.17 1z0qA28 GLN 15 HE21 0.07 0.03 -0.12 -0.04 6.97 6.91 1z0qA28 GLN 15 HE22 -0.06 -0.03 -0.11 -0.04 7.69 7.45 1z0qA28 GLN 15 HB2 0.16 0.13 -0.03 -0.04 2.15 2.37 1z0qA28 GLN 15 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 1z0qA28 LYS 16 H 0.21 2.27 -0.18 -0.55 8.42 10.16 1z0qA28 LYS 16 HA 0.13 -0.02 0.39 -0.75 4.32 4.07 1z0qA28 LYS 16 HB3 0.15 0.11 0.02 -0.04 1.79 2.03 1z0qA28 LYS 16 HG3 0.08 -0.04 -0.08 -0.04 1.46 1.38 1z0qA28 LYS 16 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.68 1z0qA28 LYS 16 HE3 0.11 -0.09 0.05 -0.04 2.99 3.02 1z0qA28 LYS 16 HB2 0.13 -0.08 0.11 -0.04 1.87 1.99 1z0qA28 LYS 16 HG2 0.12 0.07 -0.50 -0.04 1.46 1.11 1z0qA28 LYS 16 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1z0qA28 LYS 16 HE2 0.17 0.03 0.13 -0.04 2.99 3.28 1z0qA28 LEU 17 H 0.17 0.07 -0.42 -0.55 8.37 7.63 1z0qA28 LEU 17 HA 0.22 0.19 1.06 -0.75 4.35 5.06 1z0qA28 LEU 17 HB3 0.10 -0.01 0.01 -0.04 1.64 1.70 1z0qA28 LEU 17 HG 0.12 0.08 0.05 -0.04 1.64 1.85 1z0qA28 LEU 17 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1z0qA28 LEU 17 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 1z0qA28 LEU 17 HB2 0.11 0.01 -0.01 -0.04 1.64 1.70 1z0qA28 VAL 18 H 0.14 0.18 0.12 -0.55 8.24 8.13 1z0qA28 VAL 18 HA 0.07 0.03 0.33 -0.75 4.13 3.80 1z0qA28 VAL 18 HB -0.04 0.03 -0.07 -0.04 2.12 2.00 1z0qA28 VAL 18 HG13 -0.05 0.01 0.02 -0.04 0.97 0.91 1z0qA28 VAL 18 HG23 0.07 -0.09 0.01 -0.04 0.95 0.90 1z0qA28 PHE 19 H 0.25 0.52 -0.51 -0.55 8.34 8.06 1z0qA28 PHE 19 HA 0.02 0.01 0.38 -0.75 4.62 4.27 1z0qA28 PHE 19 HB3 0.02 0.00 0.02 -0.04 3.06 3.06 1z0qA28 PHE 19 HD2 -0.02 -0.00 -0.17 -0.04 7.28 7.04 1z0qA28 PHE 19 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.24 1z0qA28 PHE 19 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.21 1z0qA28 PHE 19 HB2 0.03 0.16 0.05 -0.04 3.15 3.35 1z0qA28 PHE 20 H 0.36 0.31 0.05 -0.55 8.34 8.51 1z0qA28 PHE 20 HA 0.14 0.00 0.38 -0.75 4.62 4.38 1z0qA28 PHE 20 HB3 0.06 -0.03 0.05 -0.04 3.06 3.10 1z0qA28 PHE 20 HD2 0.04 0.01 0.08 -0.04 7.28 7.37 1z0qA28 PHE 20 HE2 0.01 -0.01 0.03 -0.04 7.38 7.38 1z0qA28 PHE 20 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1z0qA28 PHE 20 HB2 0.08 0.10 0.27 -0.04 3.15 3.55 1z0qA28 ALA 21 H 0.22 0.35 -0.34 -0.55 8.40 8.08 1z0qA28 ALA 21 HA 0.12 0.01 0.56 -0.75 4.34 4.27 1z0qA28 ALA 21 HB3 0.06 0.01 0.00 -0.04 1.41 1.44 1z0qA28 GLU 22 H 0.09 0.57 -0.06 -0.55 8.60 8.65 1z0qA28 GLU 22 HA -0.02 -0.05 0.30 -0.75 4.29 3.76 1z0qA28 GLU 22 HB3 -0.23 -0.02 0.01 -0.04 1.99 1.71 1z0qA28 GLU 22 HG3 -0.21 -0.07 -0.05 -0.04 2.34 1.97 1z0qA28 GLU 22 HB2 -0.09 0.16 0.19 -0.04 2.09 2.31 1z0qA28 GLU 22 HG2 -0.10 -0.05 -0.03 -0.04 2.34 2.11 1z0qA28 ASP 23 H 0.11 0.50 -0.38 -0.55 8.40 8.08 1z0qA28 ASP 23 HA 0.02 0.12 0.33 -0.75 4.63 4.34 1z0qA28 ASP 23 HB3 0.10 -0.03 -0.00 -0.04 2.70 2.72 1z0qA28 ASP 23 HB2 0.15 0.10 0.09 -0.04 2.71 3.01 1z0qA28 VAL 24 H 0.12 0.34 -0.01 -0.55 8.24 8.14 1z0qA28 VAL 24 HA 0.06 -0.00 0.36 -0.75 4.13 3.79 1z0qA28 VAL 24 HB 0.05 0.03 0.08 -0.04 2.12 2.24 1z0qA28 VAL 24 HG13 0.09 -0.01 0.05 -0.04 0.97 1.06 1z0qA28 VAL 24 HG23 0.14 0.04 0.24 -0.04 0.95 1.33 1z0qA28 GLY 25 H 0.05 0.26 0.10 -0.55 8.43 8.29 1z0qA28 GLY 25 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1z0qA28 GLY 25 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 1z0qA28 SER 26 H 0.02 0.20 -1.42 -0.55 8.46 6.71 1z0qA28 SER 26 HA -0.00 0.03 0.81 -0.75 4.49 4.58 1z0qA28 SER 26 HB3 -0.02 -0.18 0.11 -0.04 3.93 3.79 1z0qA28 SER 26 HB2 -0.02 0.20 0.01 -0.04 3.95 4.10 1z0qA28 ASN 27 H 0.01 0.26 0.02 -0.55 8.53 8.27 1z0qA28 ASN 27 HA 0.02 0.18 0.41 -0.75 4.76 4.62 1z0qA28 ASN 27 HB3 0.01 -0.10 -0.02 -0.04 2.79 2.64 1z0qA28 ASN 27 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.93 1z0qA28 ASN 27 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1z0qA28 ASN 27 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 1z0qA28 LYS 28 H 0.00 -0.15 -0.38 -0.55 8.42 7.34 1z0qA28 LYS 28 HA -0.00 0.24 0.67 -0.75 4.32 4.48 1z0qA28 LYS 28 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1z0qA28 LYS 28 HG3 0.01 -0.17 -0.72 -0.04 1.46 0.53 1z0qA28 LYS 28 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.61 1z0qA28 LYS 28 HE3 0.01 0.00 0.03 -0.04 2.99 2.98 1z0qA28 LYS 28 HB2 0.00 -0.11 0.16 -0.04 1.87 1.88 1z0qA28 LYS 28 HG2 0.01 0.30 0.04 -0.04 1.46 1.77 1z0qA28 LYS 28 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1z0qA28 LYS 28 HE2 0.01 -0.03 0.00 -0.04 2.99 2.92 1z0qA28 GLY 29 H -0.01 0.38 0.03 -0.55 8.43 8.28 1z0qA28 GLY 29 HA2 -0.02 0.07 0.40 -0.51 4.01 3.95 1z0qA28 GLY 29 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 1z0qA28 ALA 30 H -0.00 -0.03 -1.01 -0.55 8.40 6.80 1z0qA28 ALA 30 HA -0.00 0.13 0.32 -0.75 4.34 4.03 1z0qA28 ALA 30 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1z0qA28 ILE 31 H -0.00 0.17 0.13 -0.55 8.25 8.00 1z0qA28 ILE 31 HA 0.00 0.05 0.35 -0.75 4.18 3.83 1z0qA28 ILE 31 HB 0.00 -0.07 0.22 -0.04 1.89 2.00 1z0qA28 ILE 31 HG13 0.00 0.05 0.12 -0.04 1.21 1.35 1z0qA28 ILE 31 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 1z0qA28 ILE 31 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1z0qA28 ILE 31 HG12 0.00 -0.02 0.09 -0.04 1.49 1.53 1z0qA28 ILE 32 H 0.00 -0.07 -0.72 -0.55 8.25 6.92 1z0qA28 ILE 32 HA 0.00 0.06 0.86 -0.75 4.18 4.35 1z0qA28 ILE 32 HB 0.01 0.03 -0.12 -0.04 1.89 1.77 1z0qA28 ILE 32 HG13 0.01 -0.18 -0.03 -0.04 1.21 0.96 1z0qA28 ILE 32 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1z0qA28 ILE 32 HD13 0.01 0.04 -0.12 -0.04 0.88 0.76 1z0qA28 ILE 32 HG12 0.01 0.12 -0.02 -0.04 1.49 1.57 1z0qA28 GLY 33 H 0.00 -0.09 0.09 -0.55 8.43 7.88 1z0qA28 GLY 33 HA2 0.00 0.35 0.89 -0.51 4.01 4.74 1z0qA28 GLY 33 HA3 0.00 0.04 0.41 -0.51 4.01 3.95 1z0qA28 LEU 34 H 0.00 0.25 0.18 -0.55 8.37 8.26 1z0qA28 LEU 34 HA 0.00 0.16 0.39 -0.75 4.35 4.15 1z0qA28 LEU 34 HB3 0.00 0.00 0.04 -0.04 1.64 1.65 1z0qA28 LEU 34 HG 0.00 0.04 0.06 -0.04 1.64 1.70 1z0qA28 LEU 34 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 1z0qA28 LEU 34 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1z0qA28 LEU 34 HB2 0.00 0.01 0.18 -0.04 1.64 1.79 1z0qA28 MET 35 H 0.00 -0.05 -0.56 -0.55 8.47 7.31 1z0qA28 MET 35 HA 0.00 -0.05 0.73 -0.75 4.52 4.44 1z0qA28 MET 35 HB3 0.01 0.09 -0.11 -0.04 2.03 1.98 1z0qA28 MET 35 HG3 0.00 -0.09 -0.06 -0.04 2.56 2.37 1z0qA28 MET 35 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 1z0qA28 MET 35 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 1z0qA28 MET 35 HG2 0.00 -0.11 -0.27 -0.04 2.63 2.22 1z0qA28 VAL 36 H 0.00 0.75 -0.25 -0.55 8.24 8.20 1z0qA28 VAL 36 HA 0.01 0.01 0.25 -0.75 4.13 3.64 1z0qA28 VAL 36 HB 0.00 0.04 0.02 -0.04 2.12 2.15 1z0qA28 VAL 36 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1z0qA28 VAL 36 HG23 0.00 -0.09 -0.20 -0.04 0.95 0.63 1z0qA28 GLY 37 H 0.00 -0.10 -0.91 -0.55 8.43 6.88 1z0qA28 GLY 37 HA2 0.00 0.09 0.30 -0.51 4.01 3.90 1z0qA28 GLY 37 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 1z0qA28 GLY 38 H 0.00 -0.08 -0.01 -0.55 8.43 7.79 1z0qA28 GLY 38 HA2 0.00 0.22 0.89 -0.51 4.01 4.61 1z0qA28 GLY 38 HA3 0.00 0.14 0.53 -0.51 4.01 4.17 1z0qA28 VAL 39 H 0.00 0.12 0.16 -0.55 8.24 7.97 1z0qA28 VAL 39 HA 0.00 0.13 0.54 -0.75 4.13 4.05 1z0qA28 VAL 39 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 1z0qA28 VAL 39 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 1z0qA28 VAL 39 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1z0qA28 VAL 40 H 0.00 -0.22 -0.24 -0.55 8.24 7.24 1z0qA28 VAL 40 HA 0.01 0.04 0.31 -0.75 4.13 3.74 1z0qA28 VAL 40 HB 0.00 0.06 -0.45 -0.04 2.12 1.69 1z0qA28 VAL 40 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 1z0qA28 VAL 40 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1z0qA28 ILE 41 H 0.01 0.07 0.11 -0.55 8.25 7.88 1z0qA28 ILE 41 HA 0.01 0.03 0.38 -0.75 4.18 3.84 1z0qA28 ILE 41 HB 0.01 0.03 0.01 -0.04 1.89 1.90 1z0qA28 ILE 41 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 1z0qA28 ILE 41 HG23 0.01 -0.00 0.04 -0.04 0.93 0.93 1z0qA28 ILE 41 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1z0qA28 ILE 41 HG12 0.01 0.02 0.08 -0.04 1.49 1.56 1z0qA28 ALA 42 H 0.00 0.07 0.07 -0.55 8.40 8.00 1z0qA28 ALA 42 HA 0.00 0.01 0.20 -0.75 4.34 3.80 1z0qA28 ALA 42 HB3 0.00 0.03 -0.12 -0.04 1.41 1.28