============================================================================= 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 -1.113 -5.689 1.990 -99.200 -91.000 HIS 4 0.900 -5.806 -8.827 -3.481 -99.200 -91.000 HIS 5 0.900 0.897 -4.447 -7.417 -99.200 -91.000 PHE 10 1.000 -2.158 4.088 3.381 -99.200 -91.000 PHE 11 1.000 -0.637 -0.532 3.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A7 TYR 1 HA 0.02 -0.07 0.21 -0.75 4.56 3.96 1hz3A7 TYR 1 HB2 0.05 0.05 0.04 -0.04 3.06 3.17 1hz3A7 TYR 1 HB3 0.00 0.02 0.03 -0.04 2.98 2.99 1hz3A7 TYR 1 HD2 -0.01 0.04 -0.00 -0.04 7.15 7.14 1hz3A7 TYR 1 HE2 -0.13 -0.02 0.03 -0.04 6.85 6.68 1hz3A7 GLU 2 H -0.21 0.11 0.07 -0.55 8.60 8.03 1hz3A7 GLU 2 HA -0.24 0.16 0.45 -0.75 4.29 3.91 1hz3A7 GLU 2 HB2 -0.12 -0.04 0.05 -0.04 2.09 1.94 1hz3A7 GLU 2 HB3 -0.44 0.01 0.02 -0.04 1.99 1.55 1hz3A7 GLU 2 HG2 -0.10 0.06 0.03 -0.04 2.34 2.28 1hz3A7 GLU 2 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.33 1hz3A7 VAL 3 H -1.33 0.08 -0.17 -0.55 8.24 6.27 1hz3A7 VAL 3 HA -0.58 -0.05 0.34 -0.75 4.13 3.08 1hz3A7 VAL 3 HB -0.56 0.26 0.13 -0.04 2.12 1.90 1hz3A7 VAL 3 HG13 -0.49 -0.08 -0.07 -0.04 0.97 0.29 1hz3A7 VAL 3 HG23 -0.23 0.05 -0.19 -0.04 0.95 0.53 1hz3A7 HIS 4 H -0.38 0.68 -0.26 -0.55 8.41 7.91 1hz3A7 HIS 4 HA -0.11 0.06 0.32 -0.75 4.63 4.16 1hz3A7 HIS 4 HB2 -0.09 0.09 -0.02 -0.04 3.26 3.20 1hz3A7 HIS 4 HB3 -0.05 0.09 0.02 -0.04 3.20 3.22 1hz3A7 HIS 4 HD2 -0.21 -0.16 -0.37 -0.04 6.97 6.18 1hz3A7 HIS 4 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 1hz3A7 HIS 5 H -0.15 0.27 -0.74 -0.55 8.41 7.24 1hz3A7 HIS 5 HA -0.03 -0.18 0.30 -0.75 4.63 3.96 1hz3A7 HIS 5 HB2 -0.03 0.25 -0.10 -0.04 3.26 3.34 1hz3A7 HIS 5 HB3 -0.02 0.01 0.00 -0.04 3.20 3.15 1hz3A7 HIS 5 HD2 -0.05 -0.17 0.01 -0.04 6.97 6.71 1hz3A7 HIS 5 HE1 -0.06 0.04 -0.04 -0.04 7.75 7.64 1hz3A7 GLN 6 H 0.14 0.02 0.12 -0.55 8.47 8.21 1hz3A7 GLN 6 HA 0.05 0.00 0.36 -0.75 4.36 4.02 1hz3A7 GLN 6 HB2 0.04 0.20 0.11 -0.04 2.15 2.46 1hz3A7 GLN 6 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 1hz3A7 GLN 6 HG2 0.02 -0.05 -0.12 -0.04 2.40 2.20 1hz3A7 GLN 6 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 1hz3A7 GLN 6 HE21 0.03 -0.14 0.11 -0.04 6.97 6.92 1hz3A7 GLN 6 HE22 -0.01 0.07 0.04 -0.04 7.69 7.75 1hz3A7 LYS 7 H 0.05 -0.04 -0.01 -0.55 8.42 7.86 1hz3A7 LYS 7 HA 0.04 0.20 0.49 -0.75 4.32 4.30 1hz3A7 LYS 7 HB2 0.04 0.26 -0.32 -0.04 1.87 1.81 1hz3A7 LYS 7 HB3 0.04 -0.23 0.02 -0.04 1.79 1.58 1hz3A7 LYS 7 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1hz3A7 LYS 7 HG3 0.06 -0.02 -0.08 -0.04 1.46 1.37 1hz3A7 LYS 7 HD2 0.03 0.03 0.08 -0.04 1.69 1.79 1hz3A7 LYS 7 HD3 0.03 0.08 0.05 -0.04 1.68 1.79 1hz3A7 LYS 7 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1hz3A7 LYS 7 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 1hz3A7 LEU 8 H 0.05 0.04 0.13 -0.55 8.37 8.05 1hz3A7 LEU 8 HA 0.10 0.28 0.71 -0.75 4.35 4.69 1hz3A7 LEU 8 HB2 0.20 0.07 0.10 -0.04 1.64 1.96 1hz3A7 LEU 8 HB3 0.11 0.11 -0.22 -0.04 1.64 1.60 1hz3A7 LEU 8 HG 0.13 -0.09 -0.02 -0.04 1.64 1.61 1hz3A7 LEU 8 HD13 0.34 -0.02 -0.16 -0.04 0.93 1.04 1hz3A7 LEU 8 HD23 0.12 0.03 -0.04 -0.04 0.89 0.96 1hz3A7 VAL 9 H -0.01 0.01 0.12 -0.55 8.24 7.81 1hz3A7 VAL 9 HA -0.38 0.04 0.33 -0.75 4.13 3.36 1hz3A7 VAL 9 HB -0.17 -0.03 0.23 -0.04 2.12 2.10 1hz3A7 VAL 9 HG13 -0.82 -0.02 0.05 -0.04 0.97 0.14 1hz3A7 VAL 9 HG23 -0.15 0.05 0.13 -0.04 0.95 0.94 1hz3A7 PHE 10 H -0.77 0.30 0.26 -0.55 8.34 7.58 1hz3A7 PHE 10 HA 0.06 -0.22 0.46 -0.75 4.62 4.17 1hz3A7 PHE 10 HB2 0.09 -0.11 -0.04 -0.04 3.15 3.05 1hz3A7 PHE 10 HB3 0.09 0.19 -0.01 -0.04 3.06 3.29 1hz3A7 PHE 10 HD2 0.13 0.16 -0.08 -0.04 7.28 7.44 1hz3A7 PHE 10 HE2 -0.05 0.05 -0.04 -0.04 7.38 7.31 1hz3A7 PHE 10 HZ -0.16 0.05 -0.01 -0.04 7.32 7.15 1hz3A7 PHE 11 H -0.39 -0.12 -0.18 -0.55 8.34 7.11 1hz3A7 PHE 11 HA 0.02 0.32 0.75 -0.75 4.62 4.95 1hz3A7 PHE 11 HB2 -0.06 0.13 0.01 -0.04 3.15 3.19 1hz3A7 PHE 11 HB3 0.00 0.04 -0.09 -0.04 3.06 2.97 1hz3A7 PHE 11 HD2 -1.06 -0.03 -0.03 -0.04 7.28 6.12 1hz3A7 PHE 11 HE2 -0.68 0.04 -0.01 -0.04 7.38 6.70 1hz3A7 PHE 11 HZ -0.25 0.05 0.01 -0.04 7.32 7.09 1hz3A7 ALA 12 H -0.88 -0.17 -0.00 -0.55 8.40 6.81 1hz3A7 ALA 12 HA -0.12 0.34 0.71 -0.75 4.34 4.51 1hz3A7 ALA 12 HB3 -0.48 0.04 0.09 -0.04 1.41 1.02 1hz3A7 GLU 13 H -0.22 0.11 0.14 -0.55 8.60 8.08 1hz3A7 GLU 13 HA -0.02 0.19 0.86 -0.75 4.29 4.56 1hz3A7 GLU 13 HB2 -0.04 0.07 -0.21 -0.04 2.09 1.87 1hz3A7 GLU 13 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 1hz3A7 GLU 13 HG2 0.05 -0.00 0.11 -0.04 2.34 2.46 1hz3A7 GLU 13 HG3 0.02 0.08 -0.00 -0.04 2.34 2.40 1hz3A7 ASP 14 H -0.10 0.04 0.08 -0.55 8.40 7.87 1hz3A7 ASP 14 HA 0.23 0.25 0.72 -0.75 4.63 5.07 1hz3A7 ASP 14 HB2 0.01 -0.05 0.17 -0.04 2.71 2.79 1hz3A7 ASP 14 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 1hz3A7 VAL 15 H 0.01 -0.14 -0.95 -0.55 8.24 6.62 1hz3A7 VAL 15 HA 0.00 0.11 0.22 -0.75 4.13 3.71 1hz3A7 VAL 15 HB 0.01 0.21 0.12 -0.04 2.12 2.42 1hz3A7 VAL 15 HG13 0.01 -0.08 -0.61 -0.04 0.97 0.25 1hz3A7 VAL 15 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 1hz3A7 GLY 16 H -0.02 -0.25 -0.17 -0.55 8.43 7.44 1hz3A7 GLY 16 HA2 -0.01 0.23 0.38 -0.51 4.01 4.09 1hz3A7 GLY 16 HA3 0.00 0.21 0.71 -0.51 4.01 4.42 1hz3A7 SER 17 H -0.05 0.08 -0.28 -0.55 8.46 7.67 1hz3A7 SER 17 HA 0.02 -0.26 -0.52 -0.75 4.49 2.97 1hz3A7 SER 17 HB2 0.04 0.13 -0.05 -0.04 3.95 4.02 1hz3A7 SER 17 HB3 0.07 0.05 0.15 -0.04 3.93 4.15 1hz3A7 ASN 18 H 0.04 -0.00 -0.44 -0.55 8.53 7.58 1hz3A7 ASN 18 HA 0.10 -0.07 0.28 -0.75 4.76 4.32 1hz3A7 ASN 18 HB2 0.05 0.35 -0.13 -0.04 2.88 3.10 1hz3A7 ASN 18 HB3 0.04 0.06 -0.03 -0.04 2.79 2.81 1hz3A7 ASN 18 HD21 0.03 0.12 0.03 -0.04 7.03 7.17 1hz3A7 ASN 18 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 1hz3A7 LYS 19 H 0.15 0.08 -0.09 -0.55 8.42 8.00 1hz3A7 LYS 19 HA 0.06 0.20 0.49 -0.75 4.32 4.32 1hz3A7 LYS 19 HB2 0.06 0.10 -0.52 -0.04 1.87 1.48 1hz3A7 LYS 19 HB3 0.18 0.02 -0.26 -0.04 1.79 1.68 1hz3A7 LYS 19 HG2 0.11 0.04 -0.16 -0.04 1.46 1.41 1hz3A7 LYS 19 HG3 0.07 0.09 -0.11 -0.04 1.46 1.47 1hz3A7 LYS 19 HD2 0.04 -0.27 -0.36 -0.04 1.69 1.06 1hz3A7 LYS 19 HD3 0.05 0.12 -0.24 -0.04 1.68 1.57 1hz3A7 LYS 19 HE2 0.04 0.05 -0.08 -0.04 2.99 2.95 1hz3A7 LYS 19 HE3 0.03 -0.01 -0.19 -0.04 2.99 2.78 1hz3A7 GLY 20 H 0.05 0.43 -0.33 -0.55 8.43 8.04 1hz3A7 GLY 20 HA2 0.04 0.05 0.21 -0.51 4.01 3.79 1hz3A7 GLY 20 HA3 0.04 0.11 0.44 -0.51 4.01 4.09 1hz3A7 ALA 21 H 0.07 -0.08 -0.36 -0.55 8.40 7.48 1hz3A7 ALA 21 HA 0.03 0.45 0.35 -0.75 4.34 4.41 1hz3A7 ALA 21 HB3 0.14 -0.02 -0.37 -0.04 1.41 1.12 1hz3A7 ILE 22 H 0.07 -0.03 -0.00 -0.55 8.25 7.73 1hz3A7 ILE 22 HA 0.05 0.08 0.41 -0.75 4.18 3.96 1hz3A7 ILE 22 HB 0.02 0.22 0.22 -0.04 1.89 2.31 1hz3A7 ILE 22 HG12 0.02 0.02 -0.02 -0.04 1.49 1.46 1hz3A7 ILE 22 HG13 0.02 0.01 0.03 -0.04 1.21 1.23 1hz3A7 ILE 22 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1hz3A7 ILE 22 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.64 1hz3A7 ILE 23 H 0.04 0.47 -0.97 -0.55 8.25 7.24 1hz3A7 ILE 23 HA 0.18 0.03 0.19 -0.75 4.18 3.83 1hz3A7 ILE 23 HB 0.08 0.28 0.32 -0.04 1.89 2.52 1hz3A7 ILE 23 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 1hz3A7 ILE 23 HG13 0.03 -0.05 -0.12 -0.04 1.21 1.04 1hz3A7 ILE 23 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1hz3A7 ILE 23 HD13 0.20 -0.01 0.00 -0.04 0.88 1.03 1hz3A7 GLY 24 H -0.04 0.08 -0.08 -0.55 8.43 7.85 1hz3A7 GLY 24 HA2 -1.06 -0.03 0.34 -0.51 4.01 2.75 1hz3A7 GLY 24 HA3 -0.37 0.13 0.36 -0.51 4.01 3.62 1hz3A7 LEU 25 H -0.10 0.44 -0.33 -0.55 8.37 7.84 1hz3A7 LEU 25 HA -0.08 0.03 0.47 -0.75 4.35 4.02 1hz3A7 LEU 25 HB2 -0.03 0.10 0.22 -0.04 1.64 1.89 1hz3A7 LEU 25 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 1hz3A7 LEU 25 HG -0.06 0.05 0.09 -0.04 1.64 1.69 1hz3A7 LEU 25 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 1hz3A7 LEU 25 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.80 1hz3A7 MET 26 H -0.06 0.27 0.22 -0.55 8.47 8.34 1hz3A7 MET 26 HA 0.01 0.32 0.28 -0.75 4.52 4.38 1hz3A7 MET 26 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.19 1hz3A7 MET 26 HB3 0.02 0.01 0.09 -0.04 2.03 2.11 1hz3A7 MET 26 HG2 -0.03 0.06 -0.00 -0.04 2.63 2.61 1hz3A7 MET 26 HG3 0.04 -0.05 0.04 -0.04 2.56 2.55 1hz3A7 MET 26 HE3 0.27 -0.07 -0.07 -0.04 2.10 2.19