============================================================================= 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. PHE 16 1.000 6.507 -3.639 3.962 -99.200 -91.000 HIS 17 0.900 -2.421 -7.800 8.107 -99.200 -91.000 PHE 19 1.000 3.298 -10.252 -0.071 -99.200 -91.000 HIS 20 0.900 3.437 -11.061 10.782 -99.200 -91.000 PHE 22 1.000 -1.698 -18.015 5.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA15 CYS 1 HA -0.01 -0.07 0.08 -0.75 4.58 3.82 2jxzA15 CYS 1 HB2 -0.01 0.05 0.02 -0.04 2.97 2.99 2jxzA15 CYS 1 HB3 -0.01 0.06 -0.04 -0.04 2.97 2.94 2jxzA15 GLY 2 H -0.01 -0.08 0.13 -0.55 8.43 7.92 2jxzA15 GLY 2 HA2 -0.00 0.12 0.40 -0.51 4.01 4.02 2jxzA15 GLY 2 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2jxzA15 ASN 3 H -0.01 0.08 0.25 -0.55 8.53 8.31 2jxzA15 ASN 3 HA -0.00 0.22 0.54 -0.75 4.76 4.76 2jxzA15 ASN 3 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 2jxzA15 ASN 3 HB3 -0.00 0.23 -0.01 -0.04 2.79 2.97 2jxzA15 ASN 3 HD21 -0.00 0.13 -0.18 -0.04 7.03 6.93 2jxzA15 ASN 3 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.70 2jxzA15 LEU 4 H -0.00 0.26 0.17 -0.55 8.37 8.25 2jxzA15 LEU 4 HA -0.01 0.13 0.37 -0.75 4.35 4.09 2jxzA15 LEU 4 HB2 -0.00 0.07 0.18 -0.04 1.64 1.85 2jxzA15 LEU 4 HB3 -0.00 -0.03 0.19 -0.04 1.64 1.75 2jxzA15 LEU 4 HG -0.00 0.06 0.03 -0.04 1.64 1.69 2jxzA15 LEU 4 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 2jxzA15 LEU 4 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2jxzA15 SER 5 H -0.01 0.13 -0.05 -0.55 8.46 7.99 2jxzA15 SER 5 HA -0.01 0.11 0.34 -0.75 4.49 4.18 2jxzA15 SER 5 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2jxzA15 SER 5 HB3 -0.00 0.08 0.04 -0.04 3.93 4.01 2jxzA15 THR 6 H -0.01 0.06 -0.34 -0.55 8.28 7.45 2jxzA15 THR 6 HA -0.01 0.11 0.53 -0.75 4.39 4.27 2jxzA15 THR 6 HB -0.01 -0.12 0.19 -0.04 4.32 4.34 2jxzA15 THR 6 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 2jxzA15 CYS 7 H -0.01 0.48 0.03 -0.55 8.50 8.45 2jxzA15 CYS 7 HA -0.02 0.08 0.57 -0.75 4.58 4.46 2jxzA15 CYS 7 HB2 -0.01 0.07 0.20 -0.04 2.97 3.18 2jxzA15 CYS 7 HB3 -0.01 0.02 0.03 -0.04 2.97 2.97 2jxzA15 MET 8 H -0.02 0.52 -0.09 -0.55 8.47 8.34 2jxzA15 MET 8 HA -0.03 0.06 0.51 -0.75 4.52 4.31 2jxzA15 MET 8 HB2 -0.02 0.06 0.16 -0.04 2.15 2.31 2jxzA15 MET 8 HB3 -0.02 -0.00 0.05 -0.04 2.03 2.01 2jxzA15 MET 8 HG2 -0.01 0.14 0.01 -0.04 2.63 2.73 2jxzA15 MET 8 HG3 -0.01 -0.03 -0.02 -0.04 2.56 2.47 2jxzA15 MET 8 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2jxzA15 LEU 9 H -0.02 0.45 -0.11 -0.55 8.37 8.13 2jxzA15 LEU 9 HA -0.06 0.03 0.50 -0.75 4.35 4.07 2jxzA15 LEU 9 HB2 -0.02 0.04 0.17 -0.04 1.64 1.79 2jxzA15 LEU 9 HB3 -0.02 0.06 0.24 -0.04 1.64 1.88 2jxzA15 LEU 9 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 2jxzA15 LEU 9 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2jxzA15 LEU 9 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 2jxzA15 GLY 10 H -0.03 0.54 -0.14 -0.55 8.43 8.25 2jxzA15 GLY 10 HA2 -0.03 0.03 0.47 -0.51 4.01 3.97 2jxzA15 GLY 10 HA3 -0.02 0.11 0.36 -0.51 4.01 3.94 2jxzA15 THR 11 H -0.04 0.49 -0.17 -0.55 8.28 8.02 2jxzA15 THR 11 HA -0.02 0.04 0.49 -0.75 4.39 4.14 2jxzA15 THR 11 HB -0.04 0.07 0.21 -0.04 4.32 4.52 2jxzA15 THR 11 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 2jxzA15 LEU 12 H -0.10 0.59 -0.09 -0.55 8.37 8.23 2jxzA15 LEU 12 HA -0.28 0.01 0.50 -0.75 4.35 3.84 2jxzA15 LEU 12 HB2 -0.19 -0.00 0.15 -0.04 1.64 1.55 2jxzA15 LEU 12 HB3 -0.18 0.09 0.26 -0.04 1.64 1.76 2jxzA15 LEU 12 HG -1.02 -0.05 0.03 -0.04 1.64 0.56 2jxzA15 LEU 12 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 2jxzA15 LEU 12 HD23 -0.31 0.00 -0.15 -0.04 0.89 0.39 2jxzA15 THR 13 H -0.13 0.55 -0.19 -0.55 8.28 7.96 2jxzA15 THR 13 HA 0.01 0.01 0.46 -0.75 4.39 4.12 2jxzA15 THR 13 HB -0.02 0.11 0.20 -0.04 4.32 4.58 2jxzA15 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 2jxzA15 GLN 14 H -0.02 0.55 -0.11 -0.55 8.47 8.34 2jxzA15 GLN 14 HA 0.11 0.01 0.51 -0.75 4.36 4.24 2jxzA15 GLN 14 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 2jxzA15 GLN 14 HB3 0.01 0.11 0.22 -0.04 2.02 2.32 2jxzA15 GLN 14 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 2jxzA15 GLN 14 HG3 0.09 0.01 -0.06 -0.04 2.39 2.38 2jxzA15 GLN 14 HE21 0.13 0.03 0.03 -0.04 6.97 7.12 2jxzA15 GLN 14 HE22 0.10 -0.01 0.03 -0.04 7.69 7.76 2jxzA15 ASP 15 H -0.01 0.45 -0.25 -0.55 8.40 8.04 2jxzA15 ASP 15 HA 0.06 0.04 0.49 -0.75 4.63 4.46 2jxzA15 ASP 15 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 2jxzA15 ASP 15 HB3 -0.05 0.10 0.22 -0.04 2.70 2.93 2jxzA15 PHE 16 H 0.10 0.60 -0.02 -0.55 8.34 8.47 2jxzA15 PHE 16 HA 0.21 0.01 0.49 -0.75 4.62 4.58 2jxzA15 PHE 16 HB2 0.09 0.11 0.22 -0.04 3.15 3.53 2jxzA15 PHE 16 HB3 0.09 -0.04 0.04 -0.04 3.06 3.11 2jxzA15 PHE 16 HD2 0.09 -0.03 -0.04 -0.04 7.28 7.26 2jxzA15 PHE 16 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.31 2jxzA15 PHE 16 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 2jxzA15 HIS 17 H 0.29 0.51 -0.20 -0.55 8.41 8.46 2jxzA15 HIS 17 HA 0.07 -0.01 0.48 -0.75 4.63 4.41 2jxzA15 HIS 17 HB2 0.02 -0.06 0.12 -0.04 3.26 3.31 2jxzA15 HIS 17 HB3 0.05 0.09 0.28 -0.04 3.20 3.57 2jxzA15 HIS 17 HD2 0.02 0.14 0.13 -0.04 6.97 7.21 2jxzA15 HIS 17 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 2jxzA15 LYS 18 H 0.02 0.49 -0.14 -0.55 8.42 8.23 2jxzA15 LYS 18 HA -0.33 0.14 0.50 -0.75 4.32 3.88 2jxzA15 LYS 18 HB2 -0.13 0.12 0.28 -0.04 1.87 2.11 2jxzA15 LYS 18 HB3 -0.47 -0.08 -0.04 -0.04 1.79 1.17 2jxzA15 LYS 18 HG2 -0.15 0.01 0.08 -0.04 1.46 1.36 2jxzA15 LYS 18 HG3 -0.03 0.05 0.12 -0.04 1.46 1.56 2jxzA15 LYS 18 HD2 -0.21 -0.09 -0.30 -0.04 1.69 1.06 2jxzA15 LYS 18 HD3 -0.07 0.09 0.00 -0.04 1.68 1.67 2jxzA15 LYS 18 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.84 2jxzA15 LYS 18 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2jxzA15 PHE 19 H 0.09 0.57 -0.05 -0.55 8.34 8.40 2jxzA15 PHE 19 HA 0.06 0.25 0.47 -0.75 4.62 4.64 2jxzA15 PHE 19 HB2 0.14 0.03 0.14 -0.04 3.15 3.42 2jxzA15 PHE 19 HB3 0.06 -0.06 0.09 -0.04 3.06 3.11 2jxzA15 PHE 19 HD2 0.11 0.06 0.04 -0.04 7.28 7.44 2jxzA15 PHE 19 HE2 0.05 0.03 0.04 -0.04 7.38 7.46 2jxzA15 PHE 19 HZ 0.04 -0.05 0.00 -0.04 7.32 7.27 2jxzA15 HIS 20 H 0.22 0.37 -0.40 -0.55 8.41 8.06 2jxzA15 HIS 20 HA 0.03 -0.00 0.59 -0.75 4.63 4.49 2jxzA15 HIS 20 HB2 0.04 -0.07 0.09 -0.04 3.26 3.29 2jxzA15 HIS 20 HB3 0.05 0.15 0.24 -0.04 3.20 3.59 2jxzA15 HIS 20 HD2 -0.01 0.10 -0.05 -0.04 6.97 6.97 2jxzA15 HIS 20 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63 2jxzA15 THR 21 H 0.02 0.47 -0.04 -0.55 8.28 8.18 2jxzA15 THR 21 HA -0.37 0.04 0.51 -0.75 4.39 3.81 2jxzA15 THR 21 HB -0.00 -0.01 0.13 -0.04 4.32 4.39 2jxzA15 THR 21 HG23 -0.04 0.02 0.15 -0.04 1.22 1.31 2jxzA15 PHE 22 H 0.03 0.43 -0.17 -0.55 8.34 8.09 2jxzA15 PHE 22 HA -0.03 0.11 0.60 -0.75 4.62 4.55 2jxzA15 PHE 22 HB2 -0.08 0.02 -0.19 -0.04 3.15 2.85 2jxzA15 PHE 22 HB3 -0.04 -0.22 -0.17 -0.04 3.06 2.59 2jxzA15 PHE 22 HD2 -0.04 -0.09 -0.12 -0.04 7.28 6.99 2jxzA15 PHE 22 HE2 -0.02 0.01 -0.26 -0.04 7.38 7.07 2jxzA15 PHE 22 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 2jxzA15 PRO 23 HA 0.28 0.21 0.66 -0.51 4.44 5.07 2jxzA15 PRO 23 HB2 0.11 0.02 0.03 -0.04 2.28 2.39 2jxzA15 PRO 23 HB3 0.11 0.07 0.10 -0.04 2.02 2.27 2jxzA15 PRO 23 HG2 0.11 -0.04 0.13 -0.04 2.03 2.19 2jxzA15 PRO 23 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 2jxzA15 PRO 23 HD2 0.35 0.09 0.23 -0.04 3.68 4.31 2jxzA15 PRO 23 HD3 0.15 0.21 0.12 -0.04 3.65 4.09 2jxzA15 GLN 24 H 0.08 0.20 0.02 -0.55 8.47 8.22 2jxzA15 GLN 24 HA 0.04 0.14 0.53 -0.75 4.36 4.31 2jxzA15 GLN 24 HB2 -0.03 0.01 0.13 -0.04 2.15 2.21 2jxzA15 GLN 24 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 2jxzA15 GLN 24 HG2 -0.18 -0.04 -0.12 -0.04 2.40 2.02 2jxzA15 GLN 24 HG3 -0.13 0.12 0.02 -0.04 2.39 2.35 2jxzA15 GLN 24 HE21 -0.59 0.25 -0.03 -0.04 6.97 6.56 2jxzA15 GLN 24 HE22 -1.47 -0.04 -0.18 -0.04 7.69 5.96 2jxzA15 THR 25 H 0.00 0.16 -0.87 -0.55 8.28 7.02 2jxzA15 THR 25 HA -0.12 0.02 0.12 -0.75 4.39 3.65 2jxzA15 THR 25 HB -0.01 0.15 -0.16 -0.04 4.32 4.25 2jxzA15 THR 25 HG23 -0.67 0.01 -0.34 -0.04 1.22 0.18 2jxzA15 ASN 26 H -0.14 0.16 -0.48 -0.55 8.53 7.53 2jxzA15 ASN 26 HA -0.10 0.10 0.31 -0.75 4.76 4.31 2jxzA15 ASN 26 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.85 2jxzA15 ASN 26 HB3 -0.01 0.00 0.05 -0.04 2.79 2.79 2jxzA15 ASN 26 HD21 0.10 -0.01 -0.01 -0.04 7.03 7.07 2jxzA15 ASN 26 HD22 0.22 -0.01 -0.01 -0.04 7.74 7.91 2jxzA15 THR 27 H -0.08 0.47 -0.31 -0.55 8.28 7.81 2jxzA15 THR 27 HA -0.05 0.03 0.51 -0.75 4.39 4.13 2jxzA15 THR 27 HB -0.08 0.06 0.09 -0.04 4.32 4.34 2jxzA15 THR 27 HG23 -0.16 -0.05 -0.20 -0.04 1.22 0.77 2jxzA15 GLY 28 H -0.08 0.54 -0.38 -0.55 8.43 7.97 2jxzA15 GLY 28 HA2 -0.03 0.09 0.30 -0.51 4.01 3.86 2jxzA15 GLY 28 HA3 -0.04 -0.11 0.38 -0.51 4.01 3.74 2jxzA15 VAL 29 H -0.03 -0.13 0.14 -0.55 8.24 7.68 2jxzA15 VAL 29 HA -0.03 0.14 0.55 -0.75 4.13 4.03 2jxzA15 VAL 29 HB 0.03 0.15 -0.18 -0.04 2.12 2.08 2jxzA15 VAL 29 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2jxzA15 VAL 29 HG23 0.18 0.00 0.00 -0.04 0.95 1.09 2jxzA15 GLY 30 H 0.03 -0.07 0.05 -0.55 8.43 7.90 2jxzA15 GLY 30 HA2 0.18 0.17 0.59 -0.51 4.01 4.43 2jxzA15 GLY 30 HA3 0.11 0.05 0.25 -0.51 4.01 3.91 2jxzA15 THR 31 H 0.04 0.21 0.04 -0.55 8.28 8.03 2jxzA15 THR 31 HA -0.02 0.23 0.64 -0.75 4.39 4.48 2jxzA15 THR 31 HB -0.10 0.10 -0.17 -0.04 4.32 4.11 2jxzA15 THR 31 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 2jxzA15 PRO 32 HA -1.07 0.10 0.12 -0.51 4.44 3.08 2jxzA15 PRO 32 HB2 -0.14 0.03 0.06 -0.04 2.28 2.19 2jxzA15 PRO 32 HB3 -0.15 0.05 0.03 -0.04 2.02 1.92 2jxzA15 PRO 32 HG2 -0.09 0.03 0.05 -0.04 2.03 1.99 2jxzA15 PRO 32 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2jxzA15 PRO 32 HD2 -0.08 0.10 0.16 -0.04 3.68 3.82 2jxzA15 PRO 32 HD3 0.01 0.19 0.14 -0.04 3.65 3.95