============================================================================= 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 0.615 -9.924 3.336 -99.200 -91.000 HIS 4 0.900 -5.755 -11.472 -2.626 -99.200 -91.000 HIS 5 0.900 -1.931 -3.366 -3.686 -99.200 -91.000 PHE 10 1.000 -3.120 4.537 2.740 -99.200 -91.000 PHE 11 1.000 -0.113 1.504 4.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A10 TYR 1 HA -0.00 -0.05 0.16 -0.75 4.56 3.91 1hz3A10 TYR 1 HB2 -0.01 0.03 0.02 -0.04 3.06 3.06 1hz3A10 TYR 1 HB3 0.00 -0.00 0.01 -0.04 2.98 2.94 1hz3A10 TYR 1 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.07 1hz3A10 TYR 1 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 1hz3A10 GLU 2 H -0.41 0.15 -0.05 -0.55 8.60 7.74 1hz3A10 GLU 2 HA -0.17 0.12 0.69 -0.75 4.29 4.18 1hz3A10 GLU 2 HB2 0.04 0.01 0.02 -0.04 2.09 2.11 1hz3A10 GLU 2 HB3 -0.02 0.10 -0.08 -0.04 1.99 1.95 1hz3A10 GLU 2 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 1hz3A10 GLU 2 HG3 -0.11 -0.03 0.11 -0.04 2.34 2.26 1hz3A10 VAL 3 H -0.40 0.18 -0.03 -0.55 8.24 7.44 1hz3A10 VAL 3 HA -0.29 0.06 0.43 -0.75 4.13 3.57 1hz3A10 VAL 3 HB -0.17 0.04 0.04 -0.04 2.12 1.99 1hz3A10 VAL 3 HG13 -0.04 -0.01 0.04 -0.04 0.97 0.91 1hz3A10 VAL 3 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.76 1hz3A10 HIS 4 H 0.07 0.18 0.17 -0.55 8.41 8.28 1hz3A10 HIS 4 HA 0.01 0.08 0.70 -0.75 4.63 4.67 1hz3A10 HIS 4 HB2 0.01 -0.01 0.19 -0.04 3.26 3.41 1hz3A10 HIS 4 HB3 -0.00 0.04 0.03 -0.04 3.20 3.22 1hz3A10 HIS 4 HD2 -0.06 -0.00 -0.50 -0.04 6.97 6.35 1hz3A10 HIS 4 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1hz3A10 HIS 5 H 0.07 0.17 0.02 -0.55 8.41 8.13 1hz3A10 HIS 5 HA 0.02 0.24 0.69 -0.75 4.63 4.82 1hz3A10 HIS 5 HB2 -0.02 -0.09 -0.06 -0.04 3.26 3.05 1hz3A10 HIS 5 HB3 -0.01 0.06 -0.20 -0.04 3.20 3.02 1hz3A10 HIS 5 HD2 -0.01 0.26 -0.17 -0.04 6.97 7.01 1hz3A10 HIS 5 HE1 -0.03 0.24 -0.26 -0.04 7.75 7.66 1hz3A10 GLN 6 H -1.02 0.05 0.09 -0.55 8.47 7.05 1hz3A10 GLN 6 HA -0.37 0.01 0.34 -0.75 4.36 3.58 1hz3A10 GLN 6 HB2 -0.13 0.14 -0.22 -0.04 2.15 1.90 1hz3A10 GLN 6 HB3 -0.13 0.07 0.15 -0.04 2.02 2.08 1hz3A10 GLN 6 HG2 -0.17 0.05 -0.03 -0.04 2.40 2.22 1hz3A10 GLN 6 HG3 -0.18 0.05 0.04 -0.04 2.39 2.25 1hz3A10 GLN 6 HE21 -0.42 0.04 0.08 -0.04 6.97 6.63 1hz3A10 GLN 6 HE22 -0.39 0.08 0.09 -0.04 7.69 7.43 1hz3A10 LYS 7 H -0.12 -0.10 -0.06 -0.55 8.42 7.59 1hz3A10 LYS 7 HA 0.03 -0.05 0.30 -0.75 4.32 3.84 1hz3A10 LYS 7 HB2 -0.03 -0.02 -0.16 -0.04 1.87 1.63 1hz3A10 LYS 7 HB3 -0.01 0.18 0.47 -0.04 1.79 2.39 1hz3A10 LYS 7 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1hz3A10 LYS 7 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 1hz3A10 LYS 7 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 1hz3A10 LYS 7 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1hz3A10 LYS 7 HE2 0.00 0.04 0.05 -0.04 2.99 3.05 1hz3A10 LYS 7 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.79 1hz3A10 LEU 8 H 0.11 -0.07 0.04 -0.55 8.37 7.90 1hz3A10 LEU 8 HA 0.08 0.16 0.48 -0.75 4.35 4.32 1hz3A10 LEU 8 HB2 0.07 0.25 -0.01 -0.04 1.64 1.90 1hz3A10 LEU 8 HB3 0.10 -0.12 -0.33 -0.04 1.64 1.25 1hz3A10 LEU 8 HG 0.01 -0.15 -0.19 -0.04 1.64 1.28 1hz3A10 LEU 8 HD13 0.19 0.01 -0.10 -0.04 0.93 0.99 1hz3A10 LEU 8 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 1hz3A10 VAL 9 H 0.03 -0.01 0.08 -0.55 8.24 7.78 1hz3A10 VAL 9 HA -0.72 0.10 0.28 -0.75 4.13 3.04 1hz3A10 VAL 9 HB -0.21 -0.08 0.02 -0.04 2.12 1.82 1hz3A10 VAL 9 HG13 -0.58 -0.07 -0.07 -0.04 0.97 0.21 1hz3A10 VAL 9 HG23 -0.38 0.05 0.00 -0.04 0.95 0.58 1hz3A10 PHE 10 H -1.29 0.05 0.10 -0.55 8.34 6.64 1hz3A10 PHE 10 HA -0.11 0.16 0.50 -0.75 4.62 4.41 1hz3A10 PHE 10 HB2 -0.10 0.12 0.02 -0.04 3.15 3.15 1hz3A10 PHE 10 HB3 -0.09 0.25 -0.12 -0.04 3.06 3.06 1hz3A10 PHE 10 HD2 -0.07 0.13 -0.05 -0.04 7.28 7.25 1hz3A10 PHE 10 HE2 0.04 0.06 -0.05 -0.04 7.38 7.38 1hz3A10 PHE 10 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1hz3A10 PHE 11 H -0.94 0.19 0.12 -0.55 8.34 7.15 1hz3A10 PHE 11 HA 0.00 0.15 0.30 -0.75 4.62 4.31 1hz3A10 PHE 11 HB2 -0.03 0.11 0.13 -0.04 3.15 3.31 1hz3A10 PHE 11 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 1hz3A10 PHE 11 HD2 -0.02 0.05 -0.16 -0.04 7.28 7.10 1hz3A10 PHE 11 HE2 -0.06 0.04 -0.02 -0.04 7.38 7.30 1hz3A10 PHE 11 HZ -0.19 0.06 -0.01 -0.04 7.32 7.13 1hz3A10 ALA 12 H -0.19 -0.04 -0.58 -0.55 8.40 7.04 1hz3A10 ALA 12 HA 0.04 0.27 0.69 -0.75 4.34 4.59 1hz3A10 ALA 12 HB3 0.08 0.08 -0.05 -0.04 1.41 1.48 1hz3A10 GLU 13 H -0.20 0.18 0.07 -0.55 8.60 8.10 1hz3A10 GLU 13 HA -0.02 0.23 0.65 -0.75 4.29 4.39 1hz3A10 GLU 13 HB2 -0.12 0.03 0.04 -0.04 2.09 2.00 1hz3A10 GLU 13 HB3 -0.39 -0.00 0.06 -0.04 1.99 1.62 1hz3A10 GLU 13 HG2 0.08 0.03 0.15 -0.04 2.34 2.55 1hz3A10 GLU 13 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1hz3A10 ASP 14 H -0.08 0.01 -0.26 -0.55 8.40 7.53 1hz3A10 ASP 14 HA 0.09 0.27 0.73 -0.75 4.63 4.97 1hz3A10 ASP 14 HB2 0.02 0.09 0.03 -0.04 2.71 2.81 1hz3A10 ASP 14 HB3 0.05 0.14 0.14 -0.04 2.70 2.99 1hz3A10 VAL 15 H 0.01 0.01 -0.57 -0.55 8.24 7.15 1hz3A10 VAL 15 HA 0.02 0.14 0.27 -0.75 4.13 3.80 1hz3A10 VAL 15 HB 0.02 0.20 0.02 -0.04 2.12 2.32 1hz3A10 VAL 15 HG13 0.01 -0.09 -0.25 -0.04 0.97 0.59 1hz3A10 VAL 15 HG23 0.02 0.01 -0.14 -0.04 0.95 0.79 1hz3A10 GLY 16 H 0.00 -0.04 0.04 -0.55 8.43 7.88 1hz3A10 GLY 16 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 1hz3A10 GLY 16 HA3 0.01 0.21 0.77 -0.51 4.01 4.49 1hz3A10 SER 17 H 0.01 0.54 0.20 -0.55 8.46 8.66 1hz3A10 SER 17 HA 0.05 -0.13 -0.23 -0.75 4.49 3.42 1hz3A10 SER 17 HB2 0.04 -0.03 -0.02 -0.04 3.95 3.90 1hz3A10 SER 17 HB3 0.03 0.13 -0.13 -0.04 3.93 3.92 1hz3A10 ASN 18 H 0.03 0.02 -0.08 -0.55 8.53 7.95 1hz3A10 ASN 18 HA 0.04 0.27 0.70 -0.75 4.76 5.02 1hz3A10 ASN 18 HB2 0.03 0.14 -0.05 -0.04 2.88 2.95 1hz3A10 ASN 18 HB3 0.04 -0.25 0.15 -0.04 2.79 2.69 1hz3A10 ASN 18 HD21 0.02 0.11 -0.01 -0.04 7.03 7.11 1hz3A10 ASN 18 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1hz3A10 LYS 19 H 0.07 0.27 -0.05 -0.55 8.42 8.15 1hz3A10 LYS 19 HA 0.19 -0.12 -0.03 -0.75 4.32 3.61 1hz3A10 LYS 19 HB2 0.14 -0.02 0.07 -0.04 1.87 2.02 1hz3A10 LYS 19 HB3 0.12 0.08 0.12 -0.04 1.79 2.07 1hz3A10 LYS 19 HG2 0.06 0.03 0.05 -0.04 1.46 1.55 1hz3A10 LYS 19 HG3 0.06 0.04 -0.09 -0.04 1.46 1.43 1hz3A10 LYS 19 HD2 0.05 0.01 -0.46 -0.04 1.69 1.24 1hz3A10 LYS 19 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 1hz3A10 LYS 19 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 1hz3A10 LYS 19 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1hz3A10 GLY 20 H 0.06 0.02 -0.18 -0.55 8.43 7.79 1hz3A10 GLY 20 HA2 0.03 0.35 0.72 -0.51 4.01 4.60 1hz3A10 GLY 20 HA3 0.03 0.06 0.19 -0.51 4.01 3.78 1hz3A10 ALA 21 H 0.05 -0.14 0.02 -0.55 8.40 7.78 1hz3A10 ALA 21 HA 0.03 0.00 0.28 -0.75 4.34 3.89 1hz3A10 ALA 21 HB3 0.04 0.08 0.01 -0.04 1.41 1.49 1hz3A10 ILE 22 H 0.02 0.07 -0.05 -0.55 8.25 7.74 1hz3A10 ILE 22 HA 0.01 0.16 0.50 -0.75 4.18 4.10 1hz3A10 ILE 22 HB 0.01 0.01 0.14 -0.04 1.89 2.01 1hz3A10 ILE 22 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 1hz3A10 ILE 22 HG13 0.02 -0.17 -0.13 -0.04 1.21 0.90 1hz3A10 ILE 22 HG23 0.01 0.02 0.02 -0.04 0.93 0.94 1hz3A10 ILE 22 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1hz3A10 ILE 23 H 0.01 0.54 -0.35 -0.55 8.25 7.91 1hz3A10 ILE 23 HA 0.01 0.18 0.74 -0.75 4.18 4.35 1hz3A10 ILE 23 HB 0.02 -0.00 0.02 -0.04 1.89 1.88 1hz3A10 ILE 23 HG12 0.02 -0.20 -0.34 -0.04 1.49 0.92 1hz3A10 ILE 23 HG13 0.02 0.07 -0.04 -0.04 1.21 1.22 1hz3A10 ILE 23 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1hz3A10 ILE 23 HD13 0.01 0.05 -0.01 -0.04 0.88 0.89 1hz3A10 GLY 24 H 0.01 0.11 0.11 -0.55 8.43 8.12 1hz3A10 GLY 24 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1hz3A10 GLY 24 HA3 0.01 0.11 0.59 -0.51 4.01 4.20 1hz3A10 LEU 25 H 0.01 0.20 0.18 -0.55 8.37 8.21 1hz3A10 LEU 25 HA 0.01 0.11 0.39 -0.75 4.35 4.11 1hz3A10 LEU 25 HB2 0.02 -0.01 0.16 -0.04 1.64 1.76 1hz3A10 LEU 25 HB3 0.02 0.19 0.02 -0.04 1.64 1.82 1hz3A10 LEU 25 HG 0.04 0.07 -0.01 -0.04 1.64 1.70 1hz3A10 LEU 25 HD13 0.06 0.02 -0.18 -0.04 0.93 0.79 1hz3A10 LEU 25 HD23 0.03 0.00 -0.07 -0.04 0.89 0.80 1hz3A10 MET 26 H 0.01 0.14 0.06 -0.55 8.47 8.13 1hz3A10 MET 26 HA -0.02 0.09 0.28 -0.75 4.52 4.12 1hz3A10 MET 26 HB2 -0.08 0.01 0.09 -0.04 2.15 2.13 1hz3A10 MET 26 HB3 -0.04 0.00 0.08 -0.04 2.03 2.03 1hz3A10 MET 26 HG2 -0.10 -0.00 0.04 -0.04 2.63 2.53 1hz3A10 MET 26 HG3 0.02 0.00 0.06 -0.04 2.56 2.61 1hz3A10 MET 26 HE3 0.13 -0.00 -0.24 -0.04 2.10 1.95