============================================================================= 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 1.830 -9.775 -1.927 -99.200 -91.000 HIS 4 0.900 -6.745 -10.004 -4.572 -99.200 -91.000 HIS 5 0.900 0.661 -5.639 -6.588 -99.200 -91.000 PHE 10 1.000 -2.502 5.058 2.210 -99.200 -91.000 PHE 11 1.000 -0.375 0.946 4.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A13 TYR 1 HA -0.05 -0.11 0.20 -0.75 4.56 3.84 1hz3A13 TYR 1 HB2 -0.04 0.02 0.07 -0.04 3.06 3.06 1hz3A13 TYR 1 HB3 -0.05 0.04 0.12 -0.04 2.98 3.04 1hz3A13 TYR 1 HD2 -0.09 0.03 -0.01 -0.04 7.15 7.05 1hz3A13 TYR 1 HE2 -0.13 0.05 0.02 -0.04 6.85 6.74 1hz3A13 GLU 2 H -0.21 0.11 0.01 -0.55 8.60 7.96 1hz3A13 GLU 2 HA -0.10 0.23 0.69 -0.75 4.29 4.35 1hz3A13 GLU 2 HB2 -0.01 0.06 -0.04 -0.04 2.09 2.06 1hz3A13 GLU 2 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 1hz3A13 GLU 2 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 1hz3A13 GLU 2 HG3 0.12 -0.05 0.11 -0.04 2.34 2.48 1hz3A13 VAL 3 H -0.72 0.22 -0.32 -0.55 8.24 6.87 1hz3A13 VAL 3 HA -0.26 0.09 0.65 -0.75 4.13 3.85 1hz3A13 VAL 3 HB -0.92 0.06 0.12 -0.04 2.12 1.34 1hz3A13 VAL 3 HG13 -0.41 -0.04 -0.11 -0.04 0.97 0.38 1hz3A13 VAL 3 HG23 -0.64 -0.00 -0.05 -0.04 0.95 0.22 1hz3A13 HIS 4 H 0.03 0.23 0.03 -0.55 8.41 8.15 1hz3A13 HIS 4 HA -0.05 0.15 0.62 -0.75 4.63 4.60 1hz3A13 HIS 4 HB2 -0.04 -0.02 0.14 -0.04 3.26 3.29 1hz3A13 HIS 4 HB3 -0.02 0.07 0.09 -0.04 3.20 3.31 1hz3A13 HIS 4 HD2 -0.08 0.16 -0.14 -0.04 6.97 6.86 1hz3A13 HIS 4 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1hz3A13 HIS 5 H -0.18 0.39 -0.17 -0.55 8.41 7.91 1hz3A13 HIS 5 HA -0.01 -0.21 0.18 -0.75 4.63 3.84 1hz3A13 HIS 5 HB2 0.01 0.05 0.04 -0.04 3.26 3.33 1hz3A13 HIS 5 HB3 0.01 0.05 -0.06 -0.04 3.20 3.16 1hz3A13 HIS 5 HD2 -0.02 -0.18 -0.11 -0.04 6.97 6.62 1hz3A13 HIS 5 HE1 0.12 0.02 0.02 -0.04 7.75 7.86 1hz3A13 GLN 6 H 0.16 -0.04 0.10 -0.55 8.47 8.14 1hz3A13 GLN 6 HA 0.06 -0.06 0.37 -0.75 4.36 3.98 1hz3A13 GLN 6 HB2 0.05 0.20 0.12 -0.04 2.15 2.48 1hz3A13 GLN 6 HB3 0.04 0.04 0.15 -0.04 2.02 2.20 1hz3A13 GLN 6 HG2 0.02 -0.08 -0.10 -0.04 2.40 2.20 1hz3A13 GLN 6 HG3 0.01 0.05 -0.02 -0.04 2.39 2.38 1hz3A13 GLN 6 HE21 0.04 -0.21 0.15 -0.04 6.97 6.90 1hz3A13 GLN 6 HE22 0.01 0.26 0.10 -0.04 7.69 8.03 1hz3A13 LYS 7 H 0.05 -0.18 0.06 -0.55 8.42 7.80 1hz3A13 LYS 7 HA 0.04 0.28 0.78 -0.75 4.32 4.66 1hz3A13 LYS 7 HB2 0.04 0.21 -0.27 -0.04 1.87 1.81 1hz3A13 LYS 7 HB3 0.03 -0.22 0.04 -0.04 1.79 1.59 1hz3A13 LYS 7 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 1hz3A13 LYS 7 HG3 0.03 0.00 0.00 -0.04 1.46 1.46 1hz3A13 LYS 7 HD2 0.03 0.04 -0.00 -0.04 1.69 1.71 1hz3A13 LYS 7 HD3 0.01 -0.05 0.01 -0.04 1.68 1.62 1hz3A13 LYS 7 HE2 0.03 -0.07 0.04 -0.04 2.99 2.95 1hz3A13 LYS 7 HE3 0.03 0.01 0.16 -0.04 2.99 3.15 1hz3A13 LEU 8 H 0.04 -0.14 0.17 -0.55 8.37 7.89 1hz3A13 LEU 8 HA 0.12 0.22 0.53 -0.75 4.35 4.47 1hz3A13 LEU 8 HB2 0.17 0.05 0.08 -0.04 1.64 1.91 1hz3A13 LEU 8 HB3 0.09 0.15 -0.24 -0.04 1.64 1.59 1hz3A13 LEU 8 HG 0.06 -0.12 -0.08 -0.04 1.64 1.45 1hz3A13 LEU 8 HD13 0.20 -0.02 -0.20 -0.04 0.93 0.87 1hz3A13 LEU 8 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 1hz3A13 VAL 9 H -0.00 -0.10 0.15 -0.55 8.24 7.73 1hz3A13 VAL 9 HA -0.35 0.05 0.33 -0.75 4.13 3.41 1hz3A13 VAL 9 HB -0.11 -0.05 0.15 -0.04 2.12 2.07 1hz3A13 VAL 9 HG13 -0.51 -0.04 -0.08 -0.04 0.97 0.31 1hz3A13 VAL 9 HG23 -0.16 0.05 0.03 -0.04 0.95 0.83 1hz3A13 PHE 10 H -0.79 0.11 0.20 -0.55 8.34 7.31 1hz3A13 PHE 10 HA 0.07 0.19 0.61 -0.75 4.62 4.74 1hz3A13 PHE 10 HB2 0.10 -0.15 -0.12 -0.04 3.15 2.94 1hz3A13 PHE 10 HB3 0.08 0.19 -0.09 -0.04 3.06 3.20 1hz3A13 PHE 10 HD2 0.10 0.11 0.00 -0.04 7.28 7.46 1hz3A13 PHE 10 HE2 -0.14 0.08 0.01 -0.04 7.38 7.29 1hz3A13 PHE 10 HZ -0.10 0.05 -0.00 -0.04 7.32 7.22 1hz3A13 PHE 11 H -0.04 0.15 0.16 -0.55 8.34 8.05 1hz3A13 PHE 11 HA 0.04 0.12 0.42 -0.75 4.62 4.45 1hz3A13 PHE 11 HB2 0.02 0.15 0.13 -0.04 3.15 3.41 1hz3A13 PHE 11 HB3 0.14 0.06 0.13 -0.04 3.06 3.34 1hz3A13 PHE 11 HD2 -0.76 -0.09 0.05 -0.04 7.28 6.45 1hz3A13 PHE 11 HE2 -0.28 0.04 -0.02 -0.04 7.38 7.08 1hz3A13 PHE 11 HZ -0.12 0.06 -0.02 -0.04 7.32 7.20 1hz3A13 ALA 12 H -0.41 -0.10 -0.41 -0.55 8.40 6.94 1hz3A13 ALA 12 HA -0.21 0.33 0.80 -0.75 4.34 4.50 1hz3A13 ALA 12 HB3 -0.67 0.06 -0.01 -0.04 1.41 0.74 1hz3A13 GLU 13 H -0.21 0.17 0.10 -0.55 8.60 8.11 1hz3A13 GLU 13 HA -0.00 0.24 0.78 -0.75 4.29 4.55 1hz3A13 GLU 13 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1hz3A13 GLU 13 HB3 0.16 0.02 0.05 -0.04 1.99 2.17 1hz3A13 GLU 13 HG2 0.15 0.03 0.13 -0.04 2.34 2.60 1hz3A13 GLU 13 HG3 0.08 0.06 0.01 -0.04 2.34 2.44 1hz3A13 ASP 14 H -0.06 -0.00 -0.09 -0.55 8.40 7.70 1hz3A13 ASP 14 HA 0.05 0.25 0.76 -0.75 4.63 4.94 1hz3A13 ASP 14 HB2 0.00 0.16 0.15 -0.04 2.71 2.99 1hz3A13 ASP 14 HB3 0.04 0.13 0.21 -0.04 2.70 3.04 1hz3A13 VAL 15 H -0.01 -0.16 -0.55 -0.55 8.24 6.97 1hz3A13 VAL 15 HA 0.01 0.17 0.37 -0.75 4.13 3.92 1hz3A13 VAL 15 HB 0.04 0.19 -0.11 -0.04 2.12 2.20 1hz3A13 VAL 15 HG13 0.04 -0.08 -0.15 -0.04 0.97 0.74 1hz3A13 VAL 15 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1hz3A13 GLY 16 H -0.02 -0.13 -0.02 -0.55 8.43 7.72 1hz3A13 GLY 16 HA2 -0.01 0.08 0.38 -0.51 4.01 3.94 1hz3A13 GLY 16 HA3 -0.00 0.21 0.78 -0.51 4.01 4.49 1hz3A13 SER 17 H -0.03 0.49 0.14 -0.55 8.46 8.51 1hz3A13 SER 17 HA 0.01 -0.17 -0.02 -0.75 4.49 3.56 1hz3A13 SER 17 HB2 0.01 0.05 -0.18 -0.04 3.95 3.79 1hz3A13 SER 17 HB3 0.03 0.02 0.17 -0.04 3.93 4.11 1hz3A13 ASN 18 H 0.06 0.11 -0.11 -0.55 8.53 8.05 1hz3A13 ASN 18 HA 0.06 0.27 0.69 -0.75 4.76 5.02 1hz3A13 ASN 18 HB2 0.08 -0.07 0.11 -0.04 2.88 2.96 1hz3A13 ASN 18 HB3 0.07 -0.16 0.08 -0.04 2.79 2.73 1hz3A13 ASN 18 HD21 0.04 0.01 0.05 -0.04 7.03 7.08 1hz3A13 ASN 18 HD22 0.03 0.11 -0.02 -0.04 7.74 7.81 1hz3A13 LYS 19 H 0.18 0.38 -0.41 -0.55 8.42 8.01 1hz3A13 LYS 19 HA 0.45 -0.15 0.01 -0.75 4.32 3.88 1hz3A13 LYS 19 HB2 0.21 -0.01 0.10 -0.04 1.87 2.13 1hz3A13 LYS 19 HB3 0.21 -0.00 -0.10 -0.04 1.79 1.85 1hz3A13 LYS 19 HG2 0.09 0.06 -0.21 -0.04 1.46 1.36 1hz3A13 LYS 19 HG3 0.08 0.16 0.08 -0.04 1.46 1.74 1hz3A13 LYS 19 HD2 0.08 -0.03 0.01 -0.04 1.69 1.71 1hz3A13 LYS 19 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 1hz3A13 LYS 19 HE2 0.03 0.03 0.08 -0.04 2.99 3.09 1hz3A13 LYS 19 HE3 0.05 -0.06 0.10 -0.04 2.99 3.05 1hz3A13 GLY 20 H 0.19 -0.12 -0.40 -0.55 8.43 7.56 1hz3A13 GLY 20 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1hz3A13 GLY 20 HA3 0.04 0.17 0.18 -0.51 4.01 3.90 1hz3A13 ALA 21 H 0.10 0.07 -0.13 -0.55 8.40 7.89 1hz3A13 ALA 21 HA 0.06 0.06 0.32 -0.75 4.34 4.03 1hz3A13 ALA 21 HB3 0.09 0.03 0.08 -0.04 1.41 1.58 1hz3A13 ILE 22 H 0.04 0.14 -0.01 -0.55 8.25 7.87 1hz3A13 ILE 22 HA 0.02 0.17 0.56 -0.75 4.18 4.18 1hz3A13 ILE 22 HB 0.02 0.03 0.14 -0.04 1.89 2.04 1hz3A13 ILE 22 HG12 0.02 0.06 -0.02 -0.04 1.49 1.51 1hz3A13 ILE 22 HG13 0.02 0.02 -0.14 -0.04 1.21 1.08 1hz3A13 ILE 22 HG23 0.01 0.03 0.04 -0.04 0.93 0.96 1hz3A13 ILE 22 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 1hz3A13 ILE 23 H 0.03 0.28 -0.78 -0.55 8.25 7.23 1hz3A13 ILE 23 HA 0.02 0.24 0.81 -0.75 4.18 4.49 1hz3A13 ILE 23 HB 0.02 -0.04 -0.16 -0.04 1.89 1.67 1hz3A13 ILE 23 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1hz3A13 ILE 23 HG13 0.01 0.04 -0.08 -0.04 1.21 1.14 1hz3A13 ILE 23 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 1hz3A13 ILE 23 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1hz3A13 GLY 24 H 0.03 -0.05 0.07 -0.55 8.43 7.94 1hz3A13 GLY 24 HA2 0.02 0.05 0.25 -0.51 4.01 3.81 1hz3A13 GLY 24 HA3 0.02 0.19 0.71 -0.51 4.01 4.42 1hz3A13 LEU 25 H 0.03 0.05 0.10 -0.55 8.37 8.01 1hz3A13 LEU 25 HA 0.03 0.17 0.54 -0.75 4.35 4.33 1hz3A13 LEU 25 HB2 0.03 0.08 -0.28 -0.04 1.64 1.43 1hz3A13 LEU 25 HB3 0.05 -0.13 0.04 -0.04 1.64 1.56 1hz3A13 LEU 25 HG 0.04 -0.03 -0.06 -0.04 1.64 1.56 1hz3A13 LEU 25 HD13 0.05 0.00 -0.15 -0.04 0.93 0.79 1hz3A13 LEU 25 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 1hz3A13 MET 26 H 0.05 0.05 0.11 -0.55 8.47 8.14 1hz3A13 MET 26 HA 0.02 0.17 0.45 -0.75 4.52 4.41 1hz3A13 MET 26 HB2 0.07 0.15 0.10 -0.04 2.15 2.43 1hz3A13 MET 26 HB3 0.00 0.01 0.07 -0.04 2.03 2.08 1hz3A13 MET 26 HG2 0.19 -0.03 -0.07 -0.04 2.63 2.68 1hz3A13 MET 26 HG3 0.09 0.06 -0.06 -0.04 2.56 2.60 1hz3A13 MET 26 HE3 0.20 -0.01 -0.26 -0.04 2.10 1.99