============================================================================= 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 1.066 -7.052 0.402 -99.200 -91.000 HIS 4 0.900 -5.424 -8.149 -8.006 -99.200 -91.000 HIS 5 0.900 2.373 -3.644 -8.894 -99.200 -91.000 PHE 10 1.000 -2.742 5.353 2.485 -99.200 -91.000 PHE 11 1.000 -0.569 1.140 4.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz3A15 TYR 1 HA 0.00 -0.10 0.18 -0.75 4.56 3.89 1hz3A15 TYR 1 HB2 -0.00 0.03 0.04 -0.04 3.06 3.09 1hz3A15 TYR 1 HB3 -0.01 0.02 0.05 -0.04 2.98 3.00 1hz3A15 TYR 1 HD2 -0.01 0.04 -0.06 -0.04 7.15 7.08 1hz3A15 TYR 1 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 1hz3A15 GLU 2 H -0.34 0.13 -0.05 -0.55 8.60 7.80 1hz3A15 GLU 2 HA -0.09 0.07 0.62 -0.75 4.29 4.13 1hz3A15 GLU 2 HB2 -0.02 0.14 -0.19 -0.04 2.09 1.98 1hz3A15 GLU 2 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.94 1hz3A15 GLU 2 HG2 0.09 0.00 -0.01 -0.04 2.34 2.38 1hz3A15 GLU 2 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.29 1hz3A15 VAL 3 H -0.27 0.18 0.04 -0.55 8.24 7.64 1hz3A15 VAL 3 HA -0.23 0.15 0.85 -0.75 4.13 4.15 1hz3A15 VAL 3 HB -0.25 -0.09 -0.00 -0.04 2.12 1.73 1hz3A15 VAL 3 HG13 -0.55 -0.02 -0.03 -0.04 0.97 0.33 1hz3A15 VAL 3 HG23 -0.26 0.05 0.04 -0.04 0.95 0.73 1hz3A15 HIS 4 H -0.16 0.07 0.10 -0.55 8.41 7.87 1hz3A15 HIS 4 HA -0.08 0.04 0.30 -0.75 4.63 4.14 1hz3A15 HIS 4 HB2 -0.07 0.07 -0.36 -0.04 3.26 2.86 1hz3A15 HIS 4 HB3 -0.03 0.11 0.08 -0.04 3.20 3.32 1hz3A15 HIS 4 HD2 -0.07 -0.09 -0.11 -0.04 6.97 6.65 1hz3A15 HIS 4 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 1hz3A15 HIS 5 H -0.14 -0.16 -0.77 -0.55 8.41 6.80 1hz3A15 HIS 5 HA -0.02 -0.18 0.33 -0.75 4.63 4.00 1hz3A15 HIS 5 HB2 -0.01 0.16 -0.13 -0.04 3.26 3.24 1hz3A15 HIS 5 HB3 -0.01 0.07 -0.00 -0.04 3.20 3.21 1hz3A15 HIS 5 HD2 -0.02 -0.03 0.16 -0.04 6.97 7.04 1hz3A15 HIS 5 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 1hz3A15 GLN 6 H 0.12 -0.07 0.17 -0.55 8.47 8.14 1hz3A15 GLN 6 HA 0.03 0.08 0.39 -0.75 4.36 4.11 1hz3A15 GLN 6 HB2 0.04 -0.04 -0.23 -0.04 2.15 1.87 1hz3A15 GLN 6 HB3 0.03 0.06 0.22 -0.04 2.02 2.29 1hz3A15 GLN 6 HG2 0.02 0.16 0.07 -0.04 2.40 2.61 1hz3A15 GLN 6 HG3 0.01 -0.05 -0.02 -0.04 2.39 2.28 1hz3A15 GLN 6 HE21 0.02 0.23 0.12 -0.04 6.97 7.30 1hz3A15 GLN 6 HE22 0.02 0.02 -0.12 -0.04 7.69 7.57 1hz3A15 LYS 7 H -0.01 -0.17 0.03 -0.55 8.42 7.71 1hz3A15 LYS 7 HA -0.01 0.25 0.75 -0.75 4.32 4.56 1hz3A15 LYS 7 HB2 -0.02 0.20 -0.02 -0.04 1.87 1.99 1hz3A15 LYS 7 HB3 -0.06 -0.22 0.19 -0.04 1.79 1.66 1hz3A15 LYS 7 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.27 1hz3A15 LYS 7 HG3 -0.04 0.04 -0.01 -0.04 1.46 1.42 1hz3A15 LYS 7 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.51 1hz3A15 LYS 7 HD3 -0.05 0.07 -0.10 -0.04 1.68 1.55 1hz3A15 LYS 7 HE2 -0.09 -0.16 0.06 -0.04 2.99 2.75 1hz3A15 LYS 7 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1hz3A15 LEU 8 H -0.06 -0.21 0.20 -0.55 8.37 7.75 1hz3A15 LEU 8 HA 0.04 0.21 0.34 -0.75 4.35 4.19 1hz3A15 LEU 8 HB2 0.11 0.03 0.12 -0.04 1.64 1.86 1hz3A15 LEU 8 HB3 0.02 0.21 -0.14 -0.04 1.64 1.70 1hz3A15 LEU 8 HG -0.08 -0.11 -0.09 -0.04 1.64 1.32 1hz3A15 LEU 8 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 1hz3A15 LEU 8 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1hz3A15 VAL 9 H -0.18 -0.12 0.20 -0.55 8.24 7.60 1hz3A15 VAL 9 HA -0.88 0.13 0.38 -0.75 4.13 3.00 1hz3A15 VAL 9 HB -0.38 -0.28 0.19 -0.04 2.12 1.61 1hz3A15 VAL 9 HG13 -1.38 -0.03 -0.02 -0.04 0.97 -0.50 1hz3A15 VAL 9 HG23 -0.36 0.05 0.10 -0.04 0.95 0.70 1hz3A15 PHE 10 H -1.45 0.23 0.20 -0.55 8.34 6.77 1hz3A15 PHE 10 HA -0.04 0.20 0.32 -0.75 4.62 4.34 1hz3A15 PHE 10 HB2 0.06 -0.03 0.01 -0.04 3.15 3.15 1hz3A15 PHE 10 HB3 0.01 0.17 0.02 -0.04 3.06 3.22 1hz3A15 PHE 10 HD2 0.12 0.09 -0.00 -0.04 7.28 7.45 1hz3A15 PHE 10 HE2 0.16 0.05 0.01 -0.04 7.38 7.57 1hz3A15 PHE 10 HZ 0.16 0.01 -0.00 -0.04 7.32 7.46 1hz3A15 PHE 11 H -0.85 -0.02 -0.09 -0.55 8.34 6.82 1hz3A15 PHE 11 HA 0.01 0.27 0.65 -0.75 4.62 4.80 1hz3A15 PHE 11 HB2 -0.01 0.08 0.16 -0.04 3.15 3.34 1hz3A15 PHE 11 HB3 0.03 0.09 -0.06 -0.04 3.06 3.07 1hz3A15 PHE 11 HD2 -0.12 0.04 -0.10 -0.04 7.28 7.06 1hz3A15 PHE 11 HE2 -0.25 0.05 -0.03 -0.04 7.38 7.11 1hz3A15 PHE 11 HZ -0.16 0.05 -0.02 -0.04 7.32 7.16 1hz3A15 ALA 12 H -0.23 -0.05 -0.18 -0.55 8.40 7.39 1hz3A15 ALA 12 HA 0.06 0.33 0.74 -0.75 4.34 4.72 1hz3A15 ALA 12 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 1hz3A15 GLU 13 H -0.08 0.13 0.16 -0.55 8.60 8.27 1hz3A15 GLU 13 HA 0.04 0.20 0.80 -0.75 4.29 4.58 1hz3A15 GLU 13 HB2 0.11 0.02 -0.11 -0.04 2.09 2.08 1hz3A15 GLU 13 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.97 1hz3A15 GLU 13 HG2 0.08 0.08 0.07 -0.04 2.34 2.53 1hz3A15 GLU 13 HG3 0.07 0.06 -0.01 -0.04 2.34 2.42 1hz3A15 ASP 14 H -0.09 0.05 0.13 -0.55 8.40 7.94 1hz3A15 ASP 14 HA 0.11 0.00 0.75 -0.75 4.63 4.74 1hz3A15 ASP 14 HB2 -0.11 0.14 0.27 -0.04 2.71 2.98 1hz3A15 ASP 14 HB3 -0.02 0.17 0.27 -0.04 2.70 3.07 1hz3A15 VAL 15 H 0.04 -0.12 -0.89 -0.55 8.24 6.72 1hz3A15 VAL 15 HA 0.02 0.14 0.30 -0.75 4.13 3.83 1hz3A15 VAL 15 HB 0.02 0.45 0.15 -0.04 2.12 2.70 1hz3A15 VAL 15 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1hz3A15 VAL 15 HG23 0.02 -0.05 -0.09 -0.04 0.95 0.79 1hz3A15 GLY 16 H 0.01 -0.18 -0.15 -0.55 8.43 7.56 1hz3A15 GLY 16 HA2 0.03 0.22 0.38 -0.51 4.01 4.13 1hz3A15 GLY 16 HA3 0.03 0.22 0.77 -0.51 4.01 4.52 1hz3A15 SER 17 H -0.01 -0.11 -0.22 -0.55 8.46 7.58 1hz3A15 SER 17 HA 0.03 -0.19 -0.24 -0.75 4.49 3.34 1hz3A15 SER 17 HB2 0.06 0.05 -0.29 -0.04 3.95 3.73 1hz3A15 SER 17 HB3 0.05 0.16 -0.19 -0.04 3.93 3.91 1hz3A15 ASN 18 H 0.04 0.02 -0.52 -0.55 8.53 7.52 1hz3A15 ASN 18 HA 0.06 0.18 0.87 -0.75 4.76 5.12 1hz3A15 ASN 18 HB2 0.03 0.19 -0.08 -0.04 2.88 2.98 1hz3A15 ASN 18 HB3 0.04 -0.12 0.05 -0.04 2.79 2.72 1hz3A15 ASN 18 HD21 0.03 0.11 -0.01 -0.04 7.03 7.11 1hz3A15 ASN 18 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1hz3A15 LYS 19 H 0.10 0.28 0.09 -0.55 8.42 8.33 1hz3A15 LYS 19 HA 0.19 0.05 0.40 -0.75 4.32 4.20 1hz3A15 LYS 19 HB2 0.06 0.03 0.07 -0.04 1.87 1.98 1hz3A15 LYS 19 HB3 0.18 0.07 0.09 -0.04 1.79 2.09 1hz3A15 LYS 19 HG2 0.07 -0.01 0.10 -0.04 1.46 1.58 1hz3A15 LYS 19 HG3 0.04 0.00 -0.06 -0.04 1.46 1.40 1hz3A15 LYS 19 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 1hz3A15 LYS 19 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1hz3A15 LYS 19 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1hz3A15 LYS 19 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1hz3A15 GLY 20 H 0.05 0.01 -0.27 -0.55 8.43 7.67 1hz3A15 GLY 20 HA2 0.02 0.10 0.51 -0.51 4.01 4.13 1hz3A15 GLY 20 HA3 0.02 0.01 0.20 -0.51 4.01 3.73 1hz3A15 ALA 21 H 0.04 -0.09 -0.31 -0.55 8.40 7.48 1hz3A15 ALA 21 HA 0.03 -0.11 0.19 -0.75 4.34 3.70 1hz3A15 ALA 21 HB3 0.04 0.08 -0.45 -0.04 1.41 1.03 1hz3A15 ILE 22 H 0.02 0.10 0.01 -0.55 8.25 7.84 1hz3A15 ILE 22 HA 0.01 0.14 0.51 -0.75 4.18 4.08 1hz3A15 ILE 22 HB 0.01 0.01 0.07 -0.04 1.89 1.94 1hz3A15 ILE 22 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 1hz3A15 ILE 22 HG13 0.01 0.03 -0.02 -0.04 1.21 1.19 1hz3A15 ILE 22 HG23 0.00 0.02 -0.03 -0.04 0.93 0.87 1hz3A15 ILE 22 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1hz3A15 ILE 23 H 0.01 0.03 -0.21 -0.55 8.25 7.53 1hz3A15 ILE 23 HA 0.00 0.19 0.77 -0.75 4.18 4.38 1hz3A15 ILE 23 HB -0.01 -0.02 0.16 -0.04 1.89 1.98 1hz3A15 ILE 23 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.43 1hz3A15 ILE 23 HG13 -0.00 -0.12 -0.35 -0.04 1.21 0.70 1hz3A15 ILE 23 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 1hz3A15 ILE 23 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1hz3A15 GLY 24 H 0.01 0.18 -0.24 -0.55 8.43 7.84 1hz3A15 GLY 24 HA2 0.01 0.04 0.21 -0.51 4.01 3.77 1hz3A15 GLY 24 HA3 0.02 0.18 0.72 -0.51 4.01 4.42 1hz3A15 LEU 25 H 0.01 -0.00 0.07 -0.55 8.37 7.91 1hz3A15 LEU 25 HA 0.02 0.24 0.41 -0.75 4.35 4.26 1hz3A15 LEU 25 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 1hz3A15 LEU 25 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1hz3A15 LEU 25 HG 0.00 -0.04 0.05 -0.04 1.64 1.62 1hz3A15 LEU 25 HD13 0.01 0.05 0.06 -0.04 0.93 1.01 1hz3A15 LEU 25 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 1hz3A15 MET 26 H 0.02 0.28 0.12 -0.55 8.47 8.34 1hz3A15 MET 26 HA 0.00 0.11 0.49 -0.75 4.52 4.37 1hz3A15 MET 26 HB2 0.02 -0.07 0.05 -0.04 2.15 2.11 1hz3A15 MET 26 HB3 0.05 0.11 -0.22 -0.04 2.03 1.93 1hz3A15 MET 26 HG2 0.07 0.09 -0.09 -0.04 2.63 2.66 1hz3A15 MET 26 HG3 0.05 -0.03 0.06 -0.04 2.56 2.59 1hz3A15 MET 26 HE3 0.08 0.09 -0.25 -0.04 2.10 1.98