============================================================================= 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 -5.897 -2.619 4.494 -99.200 -91.000 HIS 4 0.900 1.421 -7.950 -1.560 -99.200 -91.000 HIS 5 0.900 -0.352 -5.684 -6.960 -99.200 -91.000 PHE 10 1.000 -2.539 4.004 3.291 -99.200 -91.000 PHE 11 1.000 -0.560 -0.673 3.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A4 TYR 1 HA -0.13 0.03 0.20 -0.75 4.56 3.90 1hz3A4 TYR 1 HB2 -0.04 0.04 -0.01 -0.04 3.06 3.01 1hz3A4 TYR 1 HB3 -0.11 0.04 0.04 -0.04 2.98 2.92 1hz3A4 TYR 1 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.13 1hz3A4 TYR 1 HE2 0.13 0.03 0.02 -0.04 6.85 6.99 1hz3A4 GLU 2 H -0.68 0.03 0.04 -0.55 8.60 7.45 1hz3A4 GLU 2 HA 0.07 0.17 0.59 -0.75 4.29 4.37 1hz3A4 GLU 2 HB2 0.11 0.11 -0.20 -0.04 2.09 2.07 1hz3A4 GLU 2 HB3 0.08 -0.10 0.03 -0.04 1.99 1.96 1hz3A4 GLU 2 HG2 0.07 0.04 0.02 -0.04 2.34 2.44 1hz3A4 GLU 2 HG3 0.08 0.01 -0.03 -0.04 2.34 2.36 1hz3A4 VAL 3 H -0.34 0.06 0.12 -0.55 8.24 7.54 1hz3A4 VAL 3 HA -0.06 0.04 0.32 -0.75 4.13 3.67 1hz3A4 VAL 3 HB -0.10 0.08 0.00 -0.04 2.12 2.06 1hz3A4 VAL 3 HG13 0.02 0.02 0.07 -0.04 0.97 1.05 1hz3A4 VAL 3 HG23 -0.26 -0.03 0.05 -0.04 0.95 0.67 1hz3A4 HIS 4 H -0.22 0.22 0.11 -0.55 8.41 7.98 1hz3A4 HIS 4 HA -0.32 -0.15 0.92 -0.75 4.63 4.33 1hz3A4 HIS 4 HB2 -0.20 -0.02 0.08 -0.04 3.26 3.08 1hz3A4 HIS 4 HB3 -0.18 0.14 0.02 -0.04 3.20 3.13 1hz3A4 HIS 4 HD2 -0.08 0.17 0.02 -0.04 6.97 7.04 1hz3A4 HIS 4 HE1 -0.13 0.01 0.03 -0.04 7.75 7.61 1hz3A4 HIS 5 H -0.15 -0.04 -0.04 -0.55 8.41 7.64 1hz3A4 HIS 5 HA -0.13 -0.07 0.12 -0.75 4.63 3.79 1hz3A4 HIS 5 HB2 -0.08 0.02 0.02 -0.04 3.26 3.18 1hz3A4 HIS 5 HB3 -0.09 0.04 -0.30 -0.04 3.20 2.81 1hz3A4 HIS 5 HD2 -0.05 0.02 0.00 -0.04 6.97 6.89 1hz3A4 HIS 5 HE1 -0.12 -0.02 -0.03 -0.04 7.75 7.52 1hz3A4 GLN 6 H -0.15 0.24 -0.00 -0.55 8.47 8.02 1hz3A4 GLN 6 HA -0.23 0.11 0.36 -0.75 4.36 3.84 1hz3A4 GLN 6 HB2 -0.06 0.17 0.21 -0.04 2.15 2.43 1hz3A4 GLN 6 HB3 -0.04 -0.14 0.26 -0.04 2.02 2.06 1hz3A4 GLN 6 HG2 -0.11 0.03 0.03 -0.04 2.40 2.31 1hz3A4 GLN 6 HG3 -0.04 0.01 0.03 -0.04 2.39 2.36 1hz3A4 GLN 6 HE21 -0.10 -0.01 0.04 -0.04 6.97 6.86 1hz3A4 GLN 6 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.55 1hz3A4 LYS 7 H -0.04 0.06 -0.08 -0.55 8.42 7.81 1hz3A4 LYS 7 HA -0.02 0.22 0.67 -0.75 4.32 4.43 1hz3A4 LYS 7 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 1hz3A4 LYS 7 HB3 -0.02 0.16 -0.17 -0.04 1.79 1.72 1hz3A4 LYS 7 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 1hz3A4 LYS 7 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 1hz3A4 LYS 7 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1hz3A4 LYS 7 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 1hz3A4 LYS 7 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1hz3A4 LYS 7 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1hz3A4 LEU 8 H 0.03 0.07 0.11 -0.55 8.37 8.04 1hz3A4 LEU 8 HA 0.11 0.26 0.58 -0.75 4.35 4.54 1hz3A4 LEU 8 HB2 0.24 0.08 0.13 -0.04 1.64 2.05 1hz3A4 LEU 8 HB3 0.13 0.05 0.05 -0.04 1.64 1.82 1hz3A4 LEU 8 HG 0.12 -0.12 -0.01 -0.04 1.64 1.59 1hz3A4 LEU 8 HD13 0.40 -0.01 -0.14 -0.04 0.93 1.13 1hz3A4 LEU 8 HD23 0.21 0.02 0.01 -0.04 0.89 1.10 1hz3A4 VAL 9 H -0.06 0.03 -0.23 -0.55 8.24 7.43 1hz3A4 VAL 9 HA -0.50 0.10 0.29 -0.75 4.13 3.27 1hz3A4 VAL 9 HB -0.25 -0.17 0.19 -0.04 2.12 1.85 1hz3A4 VAL 9 HG13 -0.98 -0.06 0.11 -0.04 0.97 -0.00 1hz3A4 VAL 9 HG23 -0.20 0.01 -0.13 -0.04 0.95 0.58 1hz3A4 PHE 10 H -0.80 0.39 0.34 -0.55 8.34 7.72 1hz3A4 PHE 10 HA 0.04 -0.20 0.50 -0.75 4.62 4.20 1hz3A4 PHE 10 HB2 0.10 -0.18 -0.01 -0.04 3.15 3.02 1hz3A4 PHE 10 HB3 0.08 0.24 0.05 -0.04 3.06 3.39 1hz3A4 PHE 10 HD2 0.16 0.09 -0.02 -0.04 7.28 7.47 1hz3A4 PHE 10 HE2 0.11 0.04 -0.01 -0.04 7.38 7.48 1hz3A4 PHE 10 HZ 0.19 0.03 -0.00 -0.04 7.32 7.49 1hz3A4 PHE 11 H -0.50 0.03 -0.06 -0.55 8.34 7.26 1hz3A4 PHE 11 HA 0.02 0.24 0.59 -0.75 4.62 4.72 1hz3A4 PHE 11 HB2 -0.01 0.12 0.04 -0.04 3.15 3.26 1hz3A4 PHE 11 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 1hz3A4 PHE 11 HD2 -0.92 -0.06 -0.08 -0.04 7.28 6.19 1hz3A4 PHE 11 HE2 -0.35 0.00 -0.16 -0.04 7.38 6.83 1hz3A4 PHE 11 HZ -0.60 -0.24 -0.12 -0.04 7.32 6.32 1hz3A4 ALA 12 H -0.65 -0.10 -0.19 -0.55 8.40 6.91 1hz3A4 ALA 12 HA -0.17 0.33 0.83 -0.75 4.34 4.57 1hz3A4 ALA 12 HB3 -0.61 0.08 -0.02 -0.04 1.41 0.82 1hz3A4 GLU 13 H -0.33 0.12 0.20 -0.55 8.60 8.05 1hz3A4 GLU 13 HA -0.08 0.24 0.87 -0.75 4.29 4.57 1hz3A4 GLU 13 HB2 -0.07 0.09 -0.19 -0.04 2.09 1.88 1hz3A4 GLU 13 HB3 -0.07 -0.14 -0.25 -0.04 1.99 1.50 1hz3A4 GLU 13 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 1hz3A4 GLU 13 HG3 -0.04 0.07 -0.01 -0.04 2.34 2.32 1hz3A4 ASP 14 H -0.16 0.05 0.10 -0.55 8.40 7.84 1hz3A4 ASP 14 HA -0.01 0.19 0.62 -0.75 4.63 4.67 1hz3A4 ASP 14 HB2 -0.08 -0.24 0.02 -0.04 2.71 2.37 1hz3A4 ASP 14 HB3 -0.07 0.15 -0.01 -0.04 2.70 2.74 1hz3A4 VAL 15 H -0.04 -0.03 -1.18 -0.55 8.24 6.43 1hz3A4 VAL 15 HA -0.01 0.09 0.23 -0.75 4.13 3.68 1hz3A4 VAL 15 HB -0.01 0.22 0.18 -0.04 2.12 2.47 1hz3A4 VAL 15 HG13 -0.02 -0.07 -0.66 -0.04 0.97 0.18 1hz3A4 VAL 15 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 1hz3A4 GLY 16 H -0.06 -0.21 -0.23 -0.55 8.43 7.38 1hz3A4 GLY 16 HA2 -0.05 0.21 0.39 -0.51 4.01 4.05 1hz3A4 GLY 16 HA3 -0.02 0.21 0.77 -0.51 4.01 4.45 1hz3A4 SER 17 H -0.09 0.19 -0.20 -0.55 8.46 7.83 1hz3A4 SER 17 HA -0.04 -0.20 -0.35 -0.75 4.49 3.14 1hz3A4 SER 17 HB2 0.01 0.10 -0.17 -0.04 3.95 3.85 1hz3A4 SER 17 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 1hz3A4 ASN 18 H 0.00 -0.01 -0.46 -0.55 8.53 7.51 1hz3A4 ASN 18 HA 0.07 -0.13 0.42 -0.75 4.76 4.36 1hz3A4 ASN 18 HB2 0.03 0.30 -0.08 -0.04 2.88 3.09 1hz3A4 ASN 18 HB3 0.02 0.08 -0.03 -0.04 2.79 2.83 1hz3A4 ASN 18 HD21 0.02 0.11 0.02 -0.04 7.03 7.14 1hz3A4 ASN 18 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1hz3A4 LYS 19 H 0.11 0.13 0.00 -0.55 8.42 8.10 1hz3A4 LYS 19 HA 0.04 0.21 0.47 -0.75 4.32 4.28 1hz3A4 LYS 19 HB2 0.05 0.09 -0.38 -0.04 1.87 1.59 1hz3A4 LYS 19 HB3 0.17 -0.01 -0.10 -0.04 1.79 1.81 1hz3A4 LYS 19 HG2 0.10 -0.01 -0.26 -0.04 1.46 1.25 1hz3A4 LYS 19 HG3 0.07 0.05 -0.04 -0.04 1.46 1.49 1hz3A4 LYS 19 HD2 -0.01 -0.06 -0.26 -0.04 1.69 1.32 1hz3A4 LYS 19 HD3 0.02 0.06 -0.19 -0.04 1.68 1.52 1hz3A4 LYS 19 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1hz3A4 LYS 19 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1hz3A4 GLY 20 H 0.04 0.43 -0.43 -0.55 8.43 7.93 1hz3A4 GLY 20 HA2 0.03 0.05 0.20 -0.51 4.01 3.78 1hz3A4 GLY 20 HA3 0.04 0.10 0.45 -0.51 4.01 4.09 1hz3A4 ALA 21 H 0.06 -0.04 -0.23 -0.55 8.40 7.64 1hz3A4 ALA 21 HA 0.04 0.14 0.48 -0.75 4.34 4.25 1hz3A4 ALA 21 HB3 0.15 -0.01 -0.22 -0.04 1.41 1.29 1hz3A4 ILE 22 H 0.07 -0.03 0.09 -0.55 8.25 7.83 1hz3A4 ILE 22 HA 0.05 0.12 0.33 -0.75 4.18 3.93 1hz3A4 ILE 22 HB 0.03 0.15 0.18 -0.04 1.89 2.21 1hz3A4 ILE 22 HG12 0.03 -0.06 -0.45 -0.04 1.49 0.97 1hz3A4 ILE 22 HG13 0.02 0.03 -0.08 -0.04 1.21 1.15 1hz3A4 ILE 22 HG23 0.03 0.01 0.10 -0.04 0.93 1.03 1hz3A4 ILE 22 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1hz3A4 ILE 23 H 0.14 -0.14 -0.35 -0.55 8.25 7.34 1hz3A4 ILE 23 HA 0.32 -0.10 0.09 -0.75 4.18 3.74 1hz3A4 ILE 23 HB 0.11 0.17 0.27 -0.04 1.89 2.40 1hz3A4 ILE 23 HG12 0.15 0.01 0.07 -0.04 1.49 1.67 1hz3A4 ILE 23 HG13 0.10 -0.02 -0.29 -0.04 1.21 0.96 1hz3A4 ILE 23 HG23 0.22 -0.03 -0.04 -0.04 0.93 1.03 1hz3A4 ILE 23 HD13 0.08 0.00 0.02 -0.04 0.88 0.94 1hz3A4 GLY 24 H 0.10 0.02 -0.13 -0.55 8.43 7.88 1hz3A4 GLY 24 HA2 -0.12 -0.01 0.31 -0.51 4.01 3.68 1hz3A4 GLY 24 HA3 -0.03 0.18 0.52 -0.51 4.01 4.18 1hz3A4 LEU 25 H -0.01 0.31 0.00 -0.55 8.37 8.13 1hz3A4 LEU 25 HA -0.06 0.13 0.60 -0.75 4.35 4.27 1hz3A4 LEU 25 HB2 0.00 0.08 0.12 -0.04 1.64 1.81 1hz3A4 LEU 25 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.68 1hz3A4 LEU 25 HG -0.02 -0.01 -0.06 -0.04 1.64 1.52 1hz3A4 LEU 25 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1hz3A4 LEU 25 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1hz3A4 MET 26 H -0.01 0.11 0.10 -0.55 8.47 8.12 1hz3A4 MET 26 HA 0.05 0.28 0.43 -0.75 4.52 4.52 1hz3A4 MET 26 HB2 -0.02 0.03 -0.28 -0.04 2.15 1.84 1hz3A4 MET 26 HB3 0.00 -0.04 0.03 -0.04 2.03 1.99 1hz3A4 MET 26 HG2 0.05 -0.05 0.03 -0.04 2.63 2.62 1hz3A4 MET 26 HG3 0.07 0.06 0.08 -0.04 2.56 2.72 1hz3A4 MET 26 HE3 0.26 0.09 0.02 -0.04 2.10 2.43