============================================================================= 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 -1.249 -4.436 3.171 -99.200 -91.000 HIS 4 0.900 -5.185 -9.507 0.208 -99.200 -91.000 HIS 5 0.900 0.340 -5.404 -6.000 -99.200 -91.000 PHE 10 1.000 -2.893 4.705 2.758 -99.200 -91.000 PHE 11 1.000 -0.150 1.313 4.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A9 TYR 1 HA -0.02 -0.08 0.21 -0.75 4.56 3.91 1hz3A9 TYR 1 HB2 -0.03 0.05 0.05 -0.04 3.06 3.09 1hz3A9 TYR 1 HB3 0.01 0.02 0.05 -0.04 2.98 3.01 1hz3A9 TYR 1 HD2 0.01 0.05 -0.01 -0.04 7.15 7.16 1hz3A9 TYR 1 HE2 -0.11 -0.01 -0.00 -0.04 6.85 6.69 1hz3A9 GLU 2 H -0.16 0.10 0.06 -0.55 8.60 8.06 1hz3A9 GLU 2 HA -0.11 0.14 0.40 -0.75 4.29 3.97 1hz3A9 GLU 2 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.95 1hz3A9 GLU 2 HB3 -0.00 0.07 -0.05 -0.04 1.99 1.96 1hz3A9 GLU 2 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1hz3A9 GLU 2 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1hz3A9 VAL 3 H -1.19 0.01 -0.23 -0.55 8.24 6.28 1hz3A9 VAL 3 HA -0.74 -0.09 0.26 -0.75 4.13 2.80 1hz3A9 VAL 3 HB -0.48 0.22 0.29 -0.04 2.12 2.11 1hz3A9 VAL 3 HG13 -0.40 -0.06 -0.11 -0.04 0.97 0.35 1hz3A9 VAL 3 HG23 -0.15 0.04 -0.19 -0.04 0.95 0.61 1hz3A9 HIS 4 H -0.16 0.07 -0.02 -0.55 8.41 7.75 1hz3A9 HIS 4 HA -0.11 0.20 0.57 -0.75 4.63 4.54 1hz3A9 HIS 4 HB2 -0.02 -0.05 0.14 -0.04 3.26 3.29 1hz3A9 HIS 4 HB3 -0.02 0.10 0.08 -0.04 3.20 3.32 1hz3A9 HIS 4 HD2 -0.19 -0.08 -0.40 -0.04 6.97 6.25 1hz3A9 HIS 4 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1hz3A9 HIS 5 H -0.10 0.55 -0.10 -0.55 8.41 8.21 1hz3A9 HIS 5 HA 0.01 -0.23 0.23 -0.75 4.63 3.88 1hz3A9 HIS 5 HB2 -0.02 0.05 0.13 -0.04 3.26 3.39 1hz3A9 HIS 5 HB3 -0.01 0.04 -0.01 -0.04 3.20 3.18 1hz3A9 HIS 5 HD2 -0.00 -0.19 0.00 -0.04 6.97 6.74 1hz3A9 HIS 5 HE1 -0.02 0.02 0.04 -0.04 7.75 7.75 1hz3A9 GLN 6 H 0.13 -0.21 0.16 -0.55 8.47 8.01 1hz3A9 GLN 6 HA 0.06 0.14 0.43 -0.75 4.36 4.24 1hz3A9 GLN 6 HB2 0.05 0.02 0.14 -0.04 2.15 2.31 1hz3A9 GLN 6 HB3 0.06 0.20 -0.09 -0.04 2.02 2.14 1hz3A9 GLN 6 HG2 0.07 0.16 -0.11 -0.04 2.40 2.48 1hz3A9 GLN 6 HG3 0.06 -0.23 -0.15 -0.04 2.39 2.03 1hz3A9 GLN 6 HE21 0.04 0.07 -0.63 -0.04 6.97 6.41 1hz3A9 GLN 6 HE22 0.04 0.00 -0.12 -0.04 7.69 7.57 1hz3A9 LYS 7 H 0.08 -0.20 0.15 -0.55 8.42 7.89 1hz3A9 LYS 7 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 1hz3A9 LYS 7 HB2 0.03 0.17 0.45 -0.04 1.87 2.47 1hz3A9 LYS 7 HB3 0.03 0.03 0.14 -0.04 1.79 1.95 1hz3A9 LYS 7 HG2 0.02 0.07 -0.22 -0.04 1.46 1.29 1hz3A9 LYS 7 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1hz3A9 LYS 7 HD2 0.03 -0.19 -0.09 -0.04 1.69 1.40 1hz3A9 LYS 7 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 1hz3A9 LYS 7 HE2 0.01 0.06 0.04 -0.04 2.99 3.05 1hz3A9 LYS 7 HE3 0.03 -0.01 0.08 -0.04 2.99 3.05 1hz3A9 LEU 8 H 0.04 -0.05 0.09 -0.55 8.37 7.90 1hz3A9 LEU 8 HA 0.07 0.19 0.46 -0.75 4.35 4.32 1hz3A9 LEU 8 HB2 0.05 0.22 -0.01 -0.04 1.64 1.87 1hz3A9 LEU 8 HB3 0.04 -0.12 -0.28 -0.04 1.64 1.24 1hz3A9 LEU 8 HG -0.01 -0.15 -0.19 -0.04 1.64 1.25 1hz3A9 LEU 8 HD13 0.18 0.01 -0.12 -0.04 0.93 0.97 1hz3A9 LEU 8 HD23 0.05 0.02 -0.07 -0.04 0.89 0.84 1hz3A9 VAL 9 H -0.03 -0.01 0.10 -0.55 8.24 7.75 1hz3A9 VAL 9 HA -0.65 0.09 0.28 -0.75 4.13 3.09 1hz3A9 VAL 9 HB -0.12 -0.15 0.03 -0.04 2.12 1.84 1hz3A9 VAL 9 HG13 -0.49 -0.04 -0.02 -0.04 0.97 0.38 1hz3A9 VAL 9 HG23 -0.05 0.04 0.02 -0.04 0.95 0.93 1hz3A9 PHE 10 H -1.29 0.04 0.16 -0.55 8.34 6.70 1hz3A9 PHE 10 HA -0.10 0.14 0.61 -0.75 4.62 4.52 1hz3A9 PHE 10 HB2 -0.08 0.06 0.08 -0.04 3.15 3.17 1hz3A9 PHE 10 HB3 -0.09 0.21 -0.01 -0.04 3.06 3.13 1hz3A9 PHE 10 HD2 -0.05 0.14 -0.03 -0.04 7.28 7.30 1hz3A9 PHE 10 HE2 0.04 0.05 -0.05 -0.04 7.38 7.38 1hz3A9 PHE 10 HZ -0.04 0.03 -0.02 -0.04 7.32 7.26 1hz3A9 PHE 11 H -1.17 0.10 0.15 -0.55 8.34 6.87 1hz3A9 PHE 11 HA 0.00 0.14 0.57 -0.75 4.62 4.58 1hz3A9 PHE 11 HB2 -0.05 0.12 0.18 -0.04 3.15 3.36 1hz3A9 PHE 11 HB3 0.00 0.06 0.09 -0.04 3.06 3.17 1hz3A9 PHE 11 HD2 -0.06 0.06 -0.12 -0.04 7.28 7.12 1hz3A9 PHE 11 HE2 -0.40 0.04 -0.01 -0.04 7.38 6.97 1hz3A9 PHE 11 HZ -0.50 0.04 0.00 -0.04 7.32 6.83 1hz3A9 ALA 12 H -0.14 -0.09 -0.33 -0.55 8.40 7.29 1hz3A9 ALA 12 HA 0.12 0.36 0.81 -0.75 4.34 4.87 1hz3A9 ALA 12 HB3 0.25 0.01 -0.01 -0.04 1.41 1.62 1hz3A9 GLU 13 H 0.01 0.15 0.09 -0.55 8.60 8.31 1hz3A9 GLU 13 HA 0.06 0.18 0.82 -0.75 4.29 4.60 1hz3A9 GLU 13 HB2 0.03 0.07 -0.12 -0.04 2.09 2.03 1hz3A9 GLU 13 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1hz3A9 GLU 13 HG2 0.12 -0.01 0.14 -0.04 2.34 2.54 1hz3A9 GLU 13 HG3 0.07 0.06 0.02 -0.04 2.34 2.45 1hz3A9 ASP 14 H 0.01 -0.01 -0.02 -0.55 8.40 7.83 1hz3A9 ASP 14 HA 0.18 0.34 0.80 -0.75 4.63 5.20 1hz3A9 ASP 14 HB2 0.03 -0.07 0.10 -0.04 2.71 2.73 1hz3A9 ASP 14 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 1hz3A9 VAL 15 H 0.04 -0.21 -0.36 -0.55 8.24 7.16 1hz3A9 VAL 15 HA 0.03 0.20 0.43 -0.75 4.13 4.04 1hz3A9 VAL 15 HB 0.03 -0.05 -0.07 -0.04 2.12 1.98 1hz3A9 VAL 15 HG13 0.03 0.02 -0.25 -0.04 0.97 0.72 1hz3A9 VAL 15 HG23 0.01 -0.08 -0.26 -0.04 0.95 0.58 1hz3A9 GLY 16 H 0.03 -0.23 -0.12 -0.55 8.43 7.55 1hz3A9 GLY 16 HA2 0.04 0.15 0.35 -0.51 4.01 4.03 1hz3A9 GLY 16 HA3 0.03 0.23 0.72 -0.51 4.01 4.48 1hz3A9 SER 17 H 0.04 0.29 0.04 -0.55 8.46 8.28 1hz3A9 SER 17 HA 0.07 -0.15 0.17 -0.75 4.49 3.82 1hz3A9 SER 17 HB2 0.06 0.06 -0.03 -0.04 3.95 4.01 1hz3A9 SER 17 HB3 0.05 0.08 -0.16 -0.04 3.93 3.85 1hz3A9 ASN 18 H 0.05 0.04 -0.22 -0.55 8.53 7.85 1hz3A9 ASN 18 HA 0.05 0.27 0.75 -0.75 4.76 5.06 1hz3A9 ASN 18 HB2 0.03 0.26 -0.09 -0.04 2.88 3.04 1hz3A9 ASN 18 HB3 0.04 -0.18 0.01 -0.04 2.79 2.62 1hz3A9 ASN 18 HD21 0.03 0.14 0.04 -0.04 7.03 7.19 1hz3A9 ASN 18 HD22 0.02 0.02 0.05 -0.04 7.74 7.79 1hz3A9 LYS 19 H 0.10 0.42 -0.16 -0.55 8.42 8.22 1hz3A9 LYS 19 HA 0.20 -0.09 0.16 -0.75 4.32 3.84 1hz3A9 LYS 19 HB2 0.13 -0.00 0.01 -0.04 1.87 1.96 1hz3A9 LYS 19 HB3 0.11 0.03 -0.16 -0.04 1.79 1.73 1hz3A9 LYS 19 HG2 0.05 0.18 0.05 -0.04 1.46 1.71 1hz3A9 LYS 19 HG3 0.04 -0.00 -0.03 -0.04 1.46 1.43 1hz3A9 LYS 19 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1hz3A9 LYS 19 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 1hz3A9 LYS 19 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1hz3A9 LYS 19 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1hz3A9 GLY 20 H 0.05 0.70 -0.14 -0.55 8.43 8.49 1hz3A9 GLY 20 HA2 0.01 0.17 0.66 -0.51 4.01 4.34 1hz3A9 GLY 20 HA3 0.02 0.08 0.25 -0.51 4.01 3.84 1hz3A9 ALA 21 H 0.05 0.03 -0.33 -0.55 8.40 7.60 1hz3A9 ALA 21 HA 0.03 0.05 0.23 -0.75 4.34 3.89 1hz3A9 ALA 21 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1hz3A9 ILE 22 H 0.02 0.13 -0.06 -0.55 8.25 7.79 1hz3A9 ILE 22 HA 0.01 0.18 0.57 -0.75 4.18 4.18 1hz3A9 ILE 22 HB 0.01 0.01 0.14 -0.04 1.89 2.01 1hz3A9 ILE 22 HG12 0.01 0.06 -0.07 -0.04 1.49 1.45 1hz3A9 ILE 22 HG13 0.02 -0.13 -0.12 -0.04 1.21 0.93 1hz3A9 ILE 22 HG23 0.01 0.02 0.06 -0.04 0.93 0.97 1hz3A9 ILE 22 HD13 0.01 0.01 0.01 -0.04 0.88 0.88 1hz3A9 ILE 23 H 0.02 0.28 -0.88 -0.55 8.25 7.11 1hz3A9 ILE 23 HA 0.01 0.22 0.78 -0.75 4.18 4.43 1hz3A9 ILE 23 HB 0.02 0.03 -0.20 -0.04 1.89 1.69 1hz3A9 ILE 23 HG12 0.01 0.02 0.02 -0.04 1.49 1.51 1hz3A9 ILE 23 HG13 0.01 0.08 -0.02 -0.04 1.21 1.24 1hz3A9 ILE 23 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 1hz3A9 ILE 23 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 1hz3A9 GLY 24 H 0.01 -0.01 0.00 -0.55 8.43 7.89 1hz3A9 GLY 24 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 1hz3A9 GLY 24 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 1hz3A9 LEU 25 H 0.01 0.13 0.04 -0.55 8.37 8.01 1hz3A9 LEU 25 HA 0.02 0.17 0.57 -0.75 4.35 4.35 1hz3A9 LEU 25 HB2 0.02 0.06 -0.27 -0.04 1.64 1.42 1hz3A9 LEU 25 HB3 0.03 -0.13 0.05 -0.04 1.64 1.55 1hz3A9 LEU 25 HG 0.04 -0.06 -0.18 -0.04 1.64 1.41 1hz3A9 LEU 25 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 1hz3A9 LEU 25 HD23 0.03 0.02 -0.09 -0.04 0.89 0.80 1hz3A9 MET 26 H 0.02 0.10 0.07 -0.55 8.47 8.11 1hz3A9 MET 26 HA -0.00 0.20 0.61 -0.75 4.52 4.57 1hz3A9 MET 26 HB2 -0.03 0.01 0.06 -0.04 2.15 2.14 1hz3A9 MET 26 HB3 -0.01 0.01 -0.07 -0.04 2.03 1.91 1hz3A9 MET 26 HG2 0.01 0.09 -0.04 -0.04 2.63 2.65 1hz3A9 MET 26 HG3 -0.03 0.02 0.05 -0.04 2.56 2.56 1hz3A9 MET 26 HE3 0.12 -0.03 -0.26 -0.04 2.10 1.88