============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 1 0.840 0.086 -4.363 6.246 -99.200 -91.000 HIS 4 0.900 -8.954 -4.173 0.331 -99.200 -91.000 HIS 5 0.900 -0.159 -5.062 -5.283 -99.200 -91.000 PHE 10 1.000 -2.838 4.693 2.369 -99.200 -91.000 PHE 11 1.000 -0.261 1.072 4.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A14 TYR 1 HA 0.04 -0.10 0.17 -0.75 4.56 3.92 1hz3A14 TYR 1 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 1hz3A14 TYR 1 HB3 0.00 0.02 0.10 -0.04 2.98 3.06 1hz3A14 TYR 1 HD2 -0.08 0.03 -0.05 -0.04 7.15 7.01 1hz3A14 TYR 1 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 1hz3A14 GLU 2 H -0.09 0.16 -0.05 -0.55 8.60 8.07 1hz3A14 GLU 2 HA 0.02 0.09 0.67 -0.75 4.29 4.32 1hz3A14 GLU 2 HB2 0.15 -0.03 0.06 -0.04 2.09 2.22 1hz3A14 GLU 2 HB3 0.08 0.14 -0.07 -0.04 1.99 2.09 1hz3A14 GLU 2 HG2 0.08 0.04 -0.03 -0.04 2.34 2.38 1hz3A14 GLU 2 HG3 0.10 -0.03 0.10 -0.04 2.34 2.47 1hz3A14 VAL 3 H -0.15 0.23 -0.01 -0.55 8.24 7.76 1hz3A14 VAL 3 HA -0.20 0.07 0.46 -0.75 4.13 3.71 1hz3A14 VAL 3 HB -0.10 -0.13 0.02 -0.04 2.12 1.87 1hz3A14 VAL 3 HG13 -0.27 0.00 0.00 -0.04 0.97 0.66 1hz3A14 VAL 3 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 1hz3A14 HIS 4 H 0.12 0.10 -0.15 -0.55 8.41 7.93 1hz3A14 HIS 4 HA 0.00 0.07 0.32 -0.75 4.63 4.27 1hz3A14 HIS 4 HB2 -0.03 0.04 0.15 -0.04 3.26 3.38 1hz3A14 HIS 4 HB3 -0.01 0.07 -0.02 -0.04 3.20 3.21 1hz3A14 HIS 4 HD2 -0.03 -0.10 -0.45 -0.04 6.97 6.34 1hz3A14 HIS 4 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 1hz3A14 HIS 5 H 0.10 0.43 -0.35 -0.55 8.41 8.05 1hz3A14 HIS 5 HA -0.04 -0.20 0.32 -0.75 4.63 3.95 1hz3A14 HIS 5 HB2 -0.01 -0.08 -0.34 -0.04 3.26 2.80 1hz3A14 HIS 5 HB3 -0.00 0.21 0.12 -0.04 3.20 3.49 1hz3A14 HIS 5 HD2 -0.05 -0.21 -0.09 -0.04 6.97 6.58 1hz3A14 HIS 5 HE1 -0.00 0.05 -0.01 -0.04 7.75 7.74 1hz3A14 GLN 6 H -0.24 -0.01 0.11 -0.55 8.47 7.79 1hz3A14 GLN 6 HA -0.18 0.03 0.35 -0.75 4.36 3.80 1hz3A14 GLN 6 HB2 -0.11 0.22 0.14 -0.04 2.15 2.35 1hz3A14 GLN 6 HB3 -0.12 0.04 0.17 -0.04 2.02 2.07 1hz3A14 GLN 6 HG2 -0.62 -0.08 -0.19 -0.04 2.40 1.47 1hz3A14 GLN 6 HG3 -0.19 0.05 -0.03 -0.04 2.39 2.18 1hz3A14 GLN 6 HE21 -0.54 -0.20 0.11 -0.04 6.97 6.30 1hz3A14 GLN 6 HE22 -0.22 0.09 0.08 -0.04 7.69 7.60 1hz3A14 LYS 7 H -0.07 -0.11 -0.00 -0.55 8.42 7.68 1hz3A14 LYS 7 HA -0.03 0.12 0.36 -0.75 4.32 4.02 1hz3A14 LYS 7 HB2 -0.01 0.31 0.13 -0.04 1.87 2.26 1hz3A14 LYS 7 HB3 -0.00 -0.11 -0.15 -0.04 1.79 1.49 1hz3A14 LYS 7 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1hz3A14 LYS 7 HG3 -0.01 -0.03 -0.19 -0.04 1.46 1.18 1hz3A14 LYS 7 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1hz3A14 LYS 7 HD3 -0.01 0.05 0.05 -0.04 1.68 1.74 1hz3A14 LYS 7 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1hz3A14 LYS 7 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1hz3A14 LEU 8 H -0.05 0.10 0.08 -0.55 8.37 7.95 1hz3A14 LEU 8 HA 0.02 0.24 0.76 -0.75 4.35 4.61 1hz3A14 LEU 8 HB2 0.03 0.05 0.09 -0.04 1.64 1.76 1hz3A14 LEU 8 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 1hz3A14 LEU 8 HG -0.18 -0.03 0.04 -0.04 1.64 1.43 1hz3A14 LEU 8 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 1hz3A14 LEU 8 HD23 -0.39 0.03 -0.03 -0.04 0.89 0.46 1hz3A14 VAL 9 H -0.14 -0.06 0.10 -0.55 8.24 7.59 1hz3A14 VAL 9 HA -0.85 0.08 0.37 -0.75 4.13 2.97 1hz3A14 VAL 9 HB -0.15 -0.08 0.13 -0.04 2.12 1.97 1hz3A14 VAL 9 HG13 -0.51 -0.06 -0.02 -0.04 0.97 0.34 1hz3A14 VAL 9 HG23 -0.15 0.03 0.13 -0.04 0.95 0.92 1hz3A14 PHE 10 H -1.54 0.07 0.22 -0.55 8.34 6.54 1hz3A14 PHE 10 HA -0.09 0.15 0.68 -0.75 4.62 4.61 1hz3A14 PHE 10 HB2 -0.04 -0.06 -0.05 -0.04 3.15 2.96 1hz3A14 PHE 10 HB3 -0.08 0.42 -0.06 -0.04 3.06 3.30 1hz3A14 PHE 10 HD2 -0.02 0.10 0.00 -0.04 7.28 7.32 1hz3A14 PHE 10 HE2 0.09 0.06 0.04 -0.04 7.38 7.53 1hz3A14 PHE 10 HZ -0.00 0.03 0.01 -0.04 7.32 7.31 1hz3A14 PHE 11 H -1.03 0.12 0.16 -0.55 8.34 7.04 1hz3A14 PHE 11 HA 0.05 0.17 0.51 -0.75 4.62 4.60 1hz3A14 PHE 11 HB2 0.05 0.11 0.15 -0.04 3.15 3.41 1hz3A14 PHE 11 HB3 0.12 0.08 0.10 -0.04 3.06 3.32 1hz3A14 PHE 11 HD2 0.11 0.05 -0.14 -0.04 7.28 7.26 1hz3A14 PHE 11 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.19 1hz3A14 PHE 11 HZ -0.34 0.02 -0.06 -0.04 7.32 6.90 1hz3A14 ALA 12 H -0.27 -0.08 -0.41 -0.55 8.40 7.09 1hz3A14 ALA 12 HA 0.10 0.32 0.79 -0.75 4.34 4.80 1hz3A14 ALA 12 HB3 0.12 0.05 0.01 -0.04 1.41 1.55 1hz3A14 GLU 13 H -0.02 0.17 0.10 -0.55 8.60 8.30 1hz3A14 GLU 13 HA 0.05 0.21 0.74 -0.75 4.29 4.53 1hz3A14 GLU 13 HB2 -0.04 0.02 0.01 -0.04 2.09 2.05 1hz3A14 GLU 13 HB3 -0.12 0.02 0.08 -0.04 1.99 1.92 1hz3A14 GLU 13 HG2 0.11 0.03 0.14 -0.04 2.34 2.58 1hz3A14 GLU 13 HG3 0.02 0.06 0.01 -0.04 2.34 2.38 1hz3A14 ASP 14 H -0.02 0.03 -0.15 -0.55 8.40 7.72 1hz3A14 ASP 14 HA -0.03 0.25 0.79 -0.75 4.63 4.89 1hz3A14 ASP 14 HB2 -0.07 0.23 0.13 -0.04 2.71 2.96 1hz3A14 ASP 14 HB3 -0.06 0.13 0.19 -0.04 2.70 2.92 1hz3A14 VAL 15 H 0.01 -0.19 -0.42 -0.55 8.24 7.10 1hz3A14 VAL 15 HA 0.01 0.19 0.36 -0.75 4.13 3.93 1hz3A14 VAL 15 HB 0.00 0.27 -0.03 -0.04 2.12 2.33 1hz3A14 VAL 15 HG13 0.01 -0.08 -0.19 -0.04 0.97 0.66 1hz3A14 VAL 15 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1hz3A14 GLY 16 H 0.01 -0.11 0.08 -0.55 8.43 7.87 1hz3A14 GLY 16 HA2 0.03 0.07 0.38 -0.51 4.01 3.98 1hz3A14 GLY 16 HA3 0.02 0.19 0.77 -0.51 4.01 4.49 1hz3A14 SER 17 H 0.03 0.48 0.13 -0.55 8.46 8.56 1hz3A14 SER 17 HA 0.07 -0.14 0.06 -0.75 4.49 3.73 1hz3A14 SER 17 HB2 0.06 0.08 -0.15 -0.04 3.95 3.89 1hz3A14 SER 17 HB3 0.09 0.01 0.16 -0.04 3.93 4.14 1hz3A14 ASN 18 H 0.04 0.01 -0.19 -0.55 8.53 7.84 1hz3A14 ASN 18 HA 0.05 0.24 0.60 -0.75 4.76 4.89 1hz3A14 ASN 18 HB2 0.03 0.14 -0.07 -0.04 2.88 2.94 1hz3A14 ASN 18 HB3 0.04 -0.15 0.05 -0.04 2.79 2.69 1hz3A14 ASN 18 HD21 0.02 0.15 -0.01 -0.04 7.03 7.16 1hz3A14 ASN 18 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 1hz3A14 LYS 19 H 0.11 0.38 -0.16 -0.55 8.42 8.19 1hz3A14 LYS 19 HA 0.21 -0.05 0.08 -0.75 4.32 3.81 1hz3A14 LYS 19 HB2 0.17 -0.02 0.04 -0.04 1.87 2.02 1hz3A14 LYS 19 HB3 0.17 -0.02 -0.21 -0.04 1.79 1.68 1hz3A14 LYS 19 HG2 0.06 0.20 0.04 -0.04 1.46 1.73 1hz3A14 LYS 19 HG3 0.07 -0.04 0.05 -0.04 1.46 1.51 1hz3A14 LYS 19 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.65 1hz3A14 LYS 19 HD3 0.09 -0.06 -0.06 -0.04 1.68 1.61 1hz3A14 LYS 19 HE2 0.08 0.01 -0.33 -0.04 2.99 2.72 1hz3A14 LYS 19 HE3 0.06 0.10 -0.10 -0.04 2.99 3.01 1hz3A14 GLY 20 H 0.08 -0.11 -0.43 -0.55 8.43 7.42 1hz3A14 GLY 20 HA2 0.01 0.11 0.32 -0.51 4.01 3.95 1hz3A14 GLY 20 HA3 0.02 0.10 0.14 -0.51 4.01 3.76 1hz3A14 ALA 21 H 0.04 0.07 -0.18 -0.55 8.40 7.78 1hz3A14 ALA 21 HA 0.02 -0.07 0.19 -0.75 4.34 3.74 1hz3A14 ALA 21 HB3 0.03 0.05 -0.20 -0.04 1.41 1.25 1hz3A14 ILE 22 H 0.02 0.06 0.00 -0.55 8.25 7.78 1hz3A14 ILE 22 HA 0.01 0.18 0.51 -0.75 4.18 4.12 1hz3A14 ILE 22 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1hz3A14 ILE 22 HG12 0.01 0.02 -0.00 -0.04 1.49 1.48 1hz3A14 ILE 22 HG13 0.01 0.05 -0.00 -0.04 1.21 1.22 1hz3A14 ILE 22 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1hz3A14 ILE 22 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1hz3A14 ILE 23 H 0.01 0.00 -0.15 -0.55 8.25 7.57 1hz3A14 ILE 23 HA 0.00 0.22 0.81 -0.75 4.18 4.46 1hz3A14 ILE 23 HB 0.01 -0.01 0.19 -0.04 1.89 2.04 1hz3A14 ILE 23 HG12 0.00 0.06 -0.04 -0.04 1.49 1.47 1hz3A14 ILE 23 HG13 0.01 -0.10 -0.11 -0.04 1.21 0.97 1hz3A14 ILE 23 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 1hz3A14 ILE 23 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1hz3A14 GLY 24 H 0.00 0.45 -0.34 -0.55 8.43 7.99 1hz3A14 GLY 24 HA2 -0.00 0.05 0.26 -0.51 4.01 3.80 1hz3A14 GLY 24 HA3 0.00 -0.03 0.48 -0.51 4.01 3.96 1hz3A14 LEU 25 H 0.01 -0.03 0.10 -0.55 8.37 7.90 1hz3A14 LEU 25 HA -0.00 0.19 0.56 -0.75 4.35 4.35 1hz3A14 LEU 25 HB2 -0.00 0.01 0.07 -0.04 1.64 1.67 1hz3A14 LEU 25 HB3 -0.00 0.12 -0.10 -0.04 1.64 1.62 1hz3A14 LEU 25 HG -0.00 0.00 -0.08 -0.04 1.64 1.52 1hz3A14 LEU 25 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1hz3A14 LEU 25 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1hz3A14 MET 26 H 0.01 -0.00 0.05 -0.55 8.47 7.99 1hz3A14 MET 26 HA -0.00 0.13 0.23 -0.75 4.52 4.12 1hz3A14 MET 26 HB2 0.11 0.05 -0.00 -0.04 2.15 2.26 1hz3A14 MET 26 HB3 0.04 0.06 0.04 -0.04 2.03 2.12 1hz3A14 MET 26 HG2 0.13 -0.11 -0.21 -0.04 2.63 2.40 1hz3A14 MET 26 HG3 0.08 0.01 -0.46 -0.04 2.56 2.15 1hz3A14 MET 26 HE3 0.01 -0.03 -0.06 -0.04 2.10 1.97