============================================================================= 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 -1.942 -6.843 4.738 -99.200 -91.000 HIS 4 0.900 -7.326 -9.013 1.533 -99.200 -91.000 HIS 5 0.900 -0.513 -4.267 -4.938 -99.200 -91.000 PHE 10 1.000 -2.870 4.412 2.842 -99.200 -91.000 PHE 11 1.000 -0.332 0.461 4.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A12 TYR 1 HA 0.02 0.01 0.11 -0.75 4.56 3.95 1hz3A12 TYR 1 HB2 -0.03 0.01 0.06 -0.04 3.06 3.07 1hz3A12 TYR 1 HB3 -0.05 0.05 0.03 -0.04 2.98 2.97 1hz3A12 TYR 1 HD2 -0.12 0.06 0.00 -0.04 7.15 7.05 1hz3A12 TYR 1 HE2 -0.05 0.03 0.04 -0.04 6.85 6.82 1hz3A12 GLU 2 H -0.58 0.04 0.02 -0.55 8.60 7.54 1hz3A12 GLU 2 HA -0.03 0.18 0.60 -0.75 4.29 4.28 1hz3A12 GLU 2 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1hz3A12 GLU 2 HB3 -0.18 -0.11 0.18 -0.04 1.99 1.84 1hz3A12 GLU 2 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.16 1hz3A12 GLU 2 HG3 0.04 0.06 -0.00 -0.04 2.34 2.39 1hz3A12 VAL 3 H -0.65 0.06 0.07 -0.55 8.24 7.18 1hz3A12 VAL 3 HA -0.05 0.14 0.61 -0.75 4.13 4.07 1hz3A12 VAL 3 HB -0.11 -0.10 0.02 -0.04 2.12 1.89 1hz3A12 VAL 3 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.85 1hz3A12 VAL 3 HG23 -0.05 -0.01 0.11 -0.04 0.95 0.96 1hz3A12 HIS 4 H 0.13 0.25 0.03 -0.55 8.41 8.29 1hz3A12 HIS 4 HA 0.02 0.18 0.58 -0.75 4.63 4.66 1hz3A12 HIS 4 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.28 1hz3A12 HIS 4 HB3 0.01 0.04 0.12 -0.04 3.20 3.32 1hz3A12 HIS 4 HD2 -0.09 0.16 -0.26 -0.04 6.97 6.73 1hz3A12 HIS 4 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 1hz3A12 HIS 5 H 0.09 0.23 -0.59 -0.55 8.41 7.60 1hz3A12 HIS 5 HA -0.03 -0.23 0.22 -0.75 4.63 3.83 1hz3A12 HIS 5 HB2 0.01 0.01 0.02 -0.04 3.26 3.26 1hz3A12 HIS 5 HB3 0.01 0.12 -0.00 -0.04 3.20 3.29 1hz3A12 HIS 5 HD2 -0.05 -0.22 -0.11 -0.04 6.97 6.54 1hz3A12 HIS 5 HE1 -0.01 0.10 -0.05 -0.04 7.75 7.75 1hz3A12 GLN 6 H 0.04 -0.15 -0.07 -0.55 8.47 7.75 1hz3A12 GLN 6 HA -0.11 0.26 0.80 -0.75 4.36 4.56 1hz3A12 GLN 6 HB2 -0.02 0.07 0.03 -0.04 2.15 2.19 1hz3A12 GLN 6 HB3 -0.01 0.17 -0.08 -0.04 2.02 2.06 1hz3A12 GLN 6 HG2 0.02 0.07 -0.11 -0.04 2.40 2.34 1hz3A12 GLN 6 HG3 0.01 -0.26 -0.00 -0.04 2.39 2.09 1hz3A12 GLN 6 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1hz3A12 GLN 6 HE22 0.00 0.07 -0.04 -0.04 7.69 7.68 1hz3A12 LYS 7 H -0.00 0.07 -0.02 -0.55 8.42 7.91 1hz3A12 LYS 7 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 1hz3A12 LYS 7 HB2 -0.03 0.23 -0.01 -0.04 1.87 2.01 1hz3A12 LYS 7 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1hz3A12 LYS 7 HG2 -0.01 0.04 0.04 -0.04 1.46 1.48 1hz3A12 LYS 7 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1hz3A12 LYS 7 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1hz3A12 LYS 7 HD3 0.01 -0.12 0.06 -0.04 1.68 1.58 1hz3A12 LYS 7 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 1hz3A12 LYS 7 HE3 -0.00 0.04 0.06 -0.04 2.99 3.05 1hz3A12 LEU 8 H 0.01 -0.10 0.15 -0.55 8.37 7.88 1hz3A12 LEU 8 HA 0.06 0.19 0.46 -0.75 4.35 4.30 1hz3A12 LEU 8 HB2 0.10 0.08 0.11 -0.04 1.64 1.89 1hz3A12 LEU 8 HB3 0.04 0.14 -0.23 -0.04 1.64 1.54 1hz3A12 LEU 8 HG -0.02 -0.17 -0.12 -0.04 1.64 1.29 1hz3A12 LEU 8 HD13 0.08 -0.00 -0.21 -0.04 0.93 0.76 1hz3A12 LEU 8 HD23 0.03 0.02 -0.08 -0.04 0.89 0.83 1hz3A12 VAL 9 H -0.06 -0.12 0.15 -0.55 8.24 7.66 1hz3A12 VAL 9 HA -0.78 0.07 0.35 -0.75 4.13 3.01 1hz3A12 VAL 9 HB -0.20 -0.08 0.14 -0.04 2.12 1.95 1hz3A12 VAL 9 HG13 -0.72 -0.03 -0.06 -0.04 0.97 0.11 1hz3A12 VAL 9 HG23 -0.20 0.03 0.02 -0.04 0.95 0.76 1hz3A12 PHE 10 H -1.46 0.12 0.18 -0.55 8.34 6.63 1hz3A12 PHE 10 HA -0.08 0.21 0.51 -0.75 4.62 4.50 1hz3A12 PHE 10 HB2 -0.01 0.06 -0.02 -0.04 3.15 3.14 1hz3A12 PHE 10 HB3 -0.04 0.07 0.01 -0.04 3.06 3.06 1hz3A12 PHE 10 HD2 0.06 0.11 0.04 -0.04 7.28 7.45 1hz3A12 PHE 10 HE2 0.15 0.07 0.02 -0.04 7.38 7.58 1hz3A12 PHE 10 HZ 0.10 0.03 0.00 -0.04 7.32 7.41 1hz3A12 PHE 11 H -0.90 0.08 0.09 -0.55 8.34 7.06 1hz3A12 PHE 11 HA 0.01 0.21 0.44 -0.75 4.62 4.53 1hz3A12 PHE 11 HB2 -0.02 0.10 0.13 -0.04 3.15 3.32 1hz3A12 PHE 11 HB3 0.05 0.07 0.10 -0.04 3.06 3.24 1hz3A12 PHE 11 HD2 -0.01 0.06 -0.10 -0.04 7.28 7.19 1hz3A12 PHE 11 HE2 -0.06 0.05 0.01 -0.04 7.38 7.34 1hz3A12 PHE 11 HZ -0.17 -0.02 0.03 -0.04 7.32 7.13 1hz3A12 ALA 12 H -0.42 -0.09 -0.48 -0.55 8.40 6.85 1hz3A12 ALA 12 HA -0.00 0.31 0.80 -0.75 4.34 4.69 1hz3A12 ALA 12 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 1hz3A12 GLU 13 H -0.26 0.16 0.10 -0.55 8.60 8.04 1hz3A12 GLU 13 HA -0.11 0.22 0.74 -0.75 4.29 4.38 1hz3A12 GLU 13 HB2 -0.29 0.01 0.02 -0.04 2.09 1.80 1hz3A12 GLU 13 HB3 -0.95 0.03 0.05 -0.04 1.99 1.08 1hz3A12 GLU 13 HG2 -0.05 0.04 0.13 -0.04 2.34 2.41 1hz3A12 GLU 13 HG3 -0.09 0.04 0.01 -0.04 2.34 2.26 1hz3A12 ASP 14 H -0.13 0.02 -0.07 -0.55 8.40 7.67 1hz3A12 ASP 14 HA 0.18 0.29 0.71 -0.75 4.63 5.06 1hz3A12 ASP 14 HB2 -0.03 0.07 0.17 -0.04 2.71 2.88 1hz3A12 ASP 14 HB3 0.03 0.12 0.16 -0.04 2.70 2.97 1hz3A12 VAL 15 H -0.02 -0.19 -0.54 -0.55 8.24 6.94 1hz3A12 VAL 15 HA 0.01 0.16 0.35 -0.75 4.13 3.90 1hz3A12 VAL 15 HB 0.01 0.16 0.08 -0.04 2.12 2.33 1hz3A12 VAL 15 HG13 -0.01 -0.05 -0.12 -0.04 0.97 0.75 1hz3A12 VAL 15 HG23 0.01 -0.02 0.07 -0.04 0.95 0.97 1hz3A12 GLY 16 H -0.04 -0.13 0.05 -0.55 8.43 7.77 1hz3A12 GLY 16 HA2 -0.02 0.09 0.40 -0.51 4.01 3.97 1hz3A12 GLY 16 HA3 -0.01 0.19 0.77 -0.51 4.01 4.45 1hz3A12 SER 17 H -0.03 0.54 0.14 -0.55 8.46 8.55 1hz3A12 SER 17 HA 0.01 -0.09 -0.08 -0.75 4.49 3.58 1hz3A12 SER 17 HB2 0.02 0.09 -0.16 -0.04 3.95 3.86 1hz3A12 SER 17 HB3 0.04 -0.03 0.18 -0.04 3.93 4.09 1hz3A12 ASN 18 H 0.00 -0.03 -0.47 -0.55 8.53 7.49 1hz3A12 ASN 18 HA 0.03 0.18 0.73 -0.75 4.76 4.95 1hz3A12 ASN 18 HB2 0.02 0.20 -0.12 -0.04 2.88 2.93 1hz3A12 ASN 18 HB3 0.02 -0.16 0.06 -0.04 2.79 2.68 1hz3A12 ASN 18 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 1hz3A12 ASN 18 HD22 0.01 0.02 -0.09 -0.04 7.74 7.65 1hz3A12 LYS 19 H 0.07 0.37 -0.07 -0.55 8.42 8.23 1hz3A12 LYS 19 HA 0.17 -0.10 0.35 -0.75 4.32 3.99 1hz3A12 LYS 19 HB2 0.14 0.02 0.07 -0.04 1.87 2.06 1hz3A12 LYS 19 HB3 0.19 -0.05 -0.14 -0.04 1.79 1.74 1hz3A12 LYS 19 HG2 0.10 0.00 0.03 -0.04 1.46 1.55 1hz3A12 LYS 19 HG3 0.08 0.11 0.07 -0.04 1.46 1.67 1hz3A12 LYS 19 HD2 0.05 0.01 0.10 -0.04 1.69 1.80 1hz3A12 LYS 19 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1hz3A12 LYS 19 HE2 0.04 0.04 -0.02 -0.04 2.99 3.00 1hz3A12 LYS 19 HE3 0.05 -0.11 -0.15 -0.04 2.99 2.74 1hz3A12 GLY 20 H 0.07 0.42 0.35 -0.55 8.43 8.72 1hz3A12 GLY 20 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 1hz3A12 GLY 20 HA3 0.02 0.19 0.49 -0.51 4.01 4.20 1hz3A12 ALA 21 H 0.04 0.25 0.11 -0.55 8.40 8.25 1hz3A12 ALA 21 HA 0.02 0.17 0.73 -0.75 4.34 4.50 1hz3A12 ALA 21 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45 1hz3A12 ILE 22 H 0.02 0.19 0.07 -0.55 8.25 7.98 1hz3A12 ILE 22 HA 0.01 0.21 0.44 -0.75 4.18 4.08 1hz3A12 ILE 22 HB 0.02 0.02 0.20 -0.04 1.89 2.09 1hz3A12 ILE 22 HG12 0.01 0.15 -0.07 -0.04 1.49 1.54 1hz3A12 ILE 22 HG13 0.02 -0.07 -0.21 -0.04 1.21 0.91 1hz3A12 ILE 22 HG23 0.01 0.03 -0.04 -0.04 0.93 0.90 1hz3A12 ILE 22 HD13 0.04 -0.02 -0.30 -0.04 0.88 0.56 1hz3A12 ILE 23 H 0.01 0.26 0.18 -0.55 8.25 8.16 1hz3A12 ILE 23 HA 0.01 0.17 0.59 -0.75 4.18 4.20 1hz3A12 ILE 23 HB 0.01 0.02 -0.13 -0.04 1.89 1.75 1hz3A12 ILE 23 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.43 1hz3A12 ILE 23 HG13 0.00 0.03 0.03 -0.04 1.21 1.23 1hz3A12 ILE 23 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1hz3A12 ILE 23 HD13 0.00 0.01 0.08 -0.04 0.88 0.92 1hz3A12 GLY 24 H 0.01 0.16 0.08 -0.55 8.43 8.14 1hz3A12 GLY 24 HA2 0.01 0.05 0.32 -0.51 4.01 3.87 1hz3A12 GLY 24 HA3 0.01 0.20 0.80 -0.51 4.01 4.50 1hz3A12 LEU 25 H 0.01 0.08 0.13 -0.55 8.37 8.04 1hz3A12 LEU 25 HA 0.00 0.18 0.63 -0.75 4.35 4.40 1hz3A12 LEU 25 HB2 0.00 0.09 -0.27 -0.04 1.64 1.42 1hz3A12 LEU 25 HB3 0.01 -0.11 0.03 -0.04 1.64 1.53 1hz3A12 LEU 25 HG 0.00 -0.01 -0.04 -0.04 1.64 1.55 1hz3A12 LEU 25 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1hz3A12 LEU 25 HD23 -0.00 0.02 0.05 -0.04 0.89 0.91 1hz3A12 MET 26 H 0.01 0.06 0.04 -0.55 8.47 8.03 1hz3A12 MET 26 HA -0.02 0.14 0.25 -0.75 4.52 4.13 1hz3A12 MET 26 HB2 -0.03 0.03 0.01 -0.04 2.15 2.12 1hz3A12 MET 26 HB3 0.00 0.02 0.01 -0.04 2.03 2.03 1hz3A12 MET 26 HG2 0.03 0.05 -0.11 -0.04 2.63 2.56 1hz3A12 MET 26 HG3 0.03 -0.10 -0.14 -0.04 2.56 2.31 1hz3A12 MET 26 HE3 0.10 -0.02 -0.20 -0.04 2.10 1.94