============================================================================= 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 7.090 -4.542 3.549 -99.200 -91.000 HIS 17 0.900 -1.797 -7.551 8.675 -99.200 -91.000 PHE 19 1.000 3.803 -10.333 0.077 -99.200 -91.000 HIS 20 0.900 2.986 -10.853 10.822 -99.200 -91.000 PHE 22 1.000 -0.215 -18.862 3.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA8 CYS 1 HA 0.00 -0.02 0.09 -0.75 4.58 3.90 2jxzA8 CYS 1 HB2 0.00 0.07 0.03 -0.04 2.97 3.03 2jxzA8 CYS 1 HB3 0.00 0.03 -0.00 -0.04 2.97 2.95 2jxzA8 GLY 2 H 0.00 -0.06 0.08 -0.55 8.43 7.91 2jxzA8 GLY 2 HA2 0.00 0.14 0.48 -0.51 4.01 4.12 2jxzA8 GLY 2 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2jxzA8 ASN 3 H 0.00 0.13 0.23 -0.55 8.53 8.35 2jxzA8 ASN 3 HA 0.00 0.21 0.52 -0.75 4.76 4.74 2jxzA8 ASN 3 HB2 0.00 -0.06 0.14 -0.04 2.88 2.93 2jxzA8 ASN 3 HB3 0.00 0.23 0.00 -0.04 2.79 2.99 2jxzA8 ASN 3 HD21 0.00 0.13 -0.18 -0.04 7.03 6.94 2jxzA8 ASN 3 HD22 0.00 0.05 -0.04 -0.04 7.74 7.71 2jxzA8 LEU 4 H 0.01 0.27 0.16 -0.55 8.37 8.26 2jxzA8 LEU 4 HA 0.01 0.12 0.32 -0.75 4.35 4.04 2jxzA8 LEU 4 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 2jxzA8 LEU 4 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 2jxzA8 LEU 4 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2jxzA8 LEU 4 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2jxzA8 LEU 4 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2jxzA8 SER 5 H 0.01 0.13 -0.06 -0.55 8.46 7.99 2jxzA8 SER 5 HA 0.01 0.11 0.34 -0.75 4.49 4.20 2jxzA8 SER 5 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2jxzA8 SER 5 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 2jxzA8 THR 6 H 0.01 0.08 -0.30 -0.55 8.28 7.52 2jxzA8 THR 6 HA 0.01 0.10 0.53 -0.75 4.39 4.28 2jxzA8 THR 6 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 2jxzA8 THR 6 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 2jxzA8 CYS 7 H 0.01 0.51 0.02 -0.55 8.50 8.49 2jxzA8 CYS 7 HA 0.01 0.07 0.48 -0.75 4.58 4.39 2jxzA8 CYS 7 HB2 0.01 0.10 0.14 -0.04 2.97 3.18 2jxzA8 CYS 7 HB3 0.01 0.03 0.07 -0.04 2.97 3.04 2jxzA8 MET 8 H 0.02 0.56 -0.07 -0.55 8.47 8.43 2jxzA8 MET 8 HA 0.02 0.06 0.52 -0.75 4.52 4.36 2jxzA8 MET 8 HB2 0.02 0.06 0.15 -0.04 2.15 2.35 2jxzA8 MET 8 HB3 0.02 -0.00 0.05 -0.04 2.03 2.06 2jxzA8 MET 8 HG2 0.01 0.15 0.02 -0.04 2.63 2.77 2jxzA8 MET 8 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.50 2jxzA8 MET 8 HE3 0.02 0.00 0.02 -0.04 2.10 2.09 2jxzA8 LEU 9 H 0.02 0.43 -0.14 -0.55 8.37 8.13 2jxzA8 LEU 9 HA 0.05 0.03 0.51 -0.75 4.35 4.19 2jxzA8 LEU 9 HB2 0.03 0.04 0.17 -0.04 1.64 1.84 2jxzA8 LEU 9 HB3 0.02 0.06 0.24 -0.04 1.64 1.93 2jxzA8 LEU 9 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 2jxzA8 LEU 9 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2jxzA8 LEU 9 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 2jxzA8 GLY 10 H 0.03 0.56 -0.13 -0.55 8.43 8.34 2jxzA8 GLY 10 HA2 0.03 0.02 0.46 -0.51 4.01 4.01 2jxzA8 GLY 10 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 2jxzA8 THR 11 H 0.03 0.48 -0.17 -0.55 8.28 8.08 2jxzA8 THR 11 HA 0.03 0.04 0.48 -0.75 4.39 4.18 2jxzA8 THR 11 HB 0.03 0.06 0.20 -0.04 4.32 4.57 2jxzA8 THR 11 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 2jxzA8 LEU 12 H 0.06 0.59 -0.10 -0.55 8.37 8.38 2jxzA8 LEU 12 HA 0.05 0.03 0.51 -0.75 4.35 4.18 2jxzA8 LEU 12 HB2 0.08 0.01 0.15 -0.04 1.64 1.83 2jxzA8 LEU 12 HB3 0.10 0.09 0.25 -0.04 1.64 2.04 2jxzA8 LEU 12 HG 0.25 -0.05 0.03 -0.04 1.64 1.83 2jxzA8 LEU 12 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 2jxzA8 LEU 12 HD23 0.27 -0.00 -0.14 -0.04 0.89 0.97 2jxzA8 THR 13 H 0.11 0.56 -0.18 -0.55 8.28 8.22 2jxzA8 THR 13 HA 0.26 0.01 0.44 -0.75 4.39 4.34 2jxzA8 THR 13 HB 0.06 0.11 0.20 -0.04 4.32 4.65 2jxzA8 THR 13 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.19 2jxzA8 GLN 14 H 0.09 0.55 -0.14 -0.55 8.47 8.42 2jxzA8 GLN 14 HA 0.15 -0.01 0.49 -0.75 4.36 4.23 2jxzA8 GLN 14 HB2 0.04 0.04 0.15 -0.04 2.15 2.34 2jxzA8 GLN 14 HB3 0.06 0.14 0.20 -0.04 2.02 2.37 2jxzA8 GLN 14 HG2 0.04 -0.01 0.00 -0.04 2.40 2.39 2jxzA8 GLN 14 HG3 0.09 0.01 -0.10 -0.04 2.39 2.34 2jxzA8 GLN 14 HE21 0.13 0.03 -0.01 -0.04 6.97 7.07 2jxzA8 GLN 14 HE22 0.19 -0.02 0.01 -0.04 7.69 7.83 2jxzA8 ASP 15 H 0.08 0.40 -0.33 -0.55 8.40 8.00 2jxzA8 ASP 15 HA -0.01 0.06 0.47 -0.75 4.63 4.39 2jxzA8 ASP 15 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 2jxzA8 ASP 15 HB3 -0.10 0.09 0.20 -0.04 2.70 2.86 2jxzA8 PHE 16 H 0.18 0.59 0.00 -0.55 8.34 8.56 2jxzA8 PHE 16 HA 0.23 0.03 0.49 -0.75 4.62 4.62 2jxzA8 PHE 16 HB2 0.09 0.10 0.22 -0.04 3.15 3.52 2jxzA8 PHE 16 HB3 0.08 -0.03 0.03 -0.04 3.06 3.10 2jxzA8 PHE 16 HD2 0.06 0.04 -0.02 -0.04 7.28 7.32 2jxzA8 PHE 16 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.30 2jxzA8 PHE 16 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2jxzA8 HIS 17 H 0.30 0.51 -0.23 -0.55 8.41 8.45 2jxzA8 HIS 17 HA 0.10 -0.00 0.46 -0.75 4.63 4.43 2jxzA8 HIS 17 HB2 0.03 -0.03 0.11 -0.04 3.26 3.33 2jxzA8 HIS 17 HB3 0.07 0.10 0.26 -0.04 3.20 3.59 2jxzA8 HIS 17 HD2 0.04 0.12 0.05 -0.04 6.97 7.13 2jxzA8 HIS 17 HE1 0.08 -0.03 0.01 -0.04 7.75 7.76 2jxzA8 LYS 18 H 0.06 0.62 -0.09 -0.55 8.42 8.46 2jxzA8 LYS 18 HA -0.22 -0.10 0.53 -0.75 4.32 3.77 2jxzA8 LYS 18 HB2 -0.14 0.14 0.28 -0.04 1.87 2.11 2jxzA8 LYS 18 HB3 -0.30 0.09 -0.01 -0.04 1.79 1.52 2jxzA8 LYS 18 HG2 -0.07 -0.07 0.01 -0.04 1.46 1.28 2jxzA8 LYS 18 HG3 0.04 -0.01 0.09 -0.04 1.46 1.54 2jxzA8 LYS 18 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.47 2jxzA8 LYS 18 HD3 -0.02 -0.02 -0.20 -0.04 1.68 1.41 2jxzA8 LYS 18 HE2 -0.14 -0.01 -0.17 -0.04 2.99 2.63 2jxzA8 LYS 18 HE3 -0.07 -0.10 -0.08 -0.04 2.99 2.70 2jxzA8 PHE 19 H 0.02 0.55 -0.09 -0.55 8.34 8.28 2jxzA8 PHE 19 HA -0.01 0.20 0.43 -0.75 4.62 4.48 2jxzA8 PHE 19 HB2 0.03 0.06 0.16 -0.04 3.15 3.36 2jxzA8 PHE 19 HB3 0.02 -0.08 0.04 -0.04 3.06 3.00 2jxzA8 PHE 19 HD2 -0.12 0.02 0.02 -0.04 7.28 7.16 2jxzA8 PHE 19 HE2 -0.09 0.01 0.05 -0.04 7.38 7.31 2jxzA8 PHE 19 HZ -0.05 -0.04 0.03 -0.04 7.32 7.21 2jxzA8 HIS 20 H 0.23 0.31 -0.44 -0.55 8.41 7.97 2jxzA8 HIS 20 HA 0.08 0.02 0.53 -0.75 4.63 4.50 2jxzA8 HIS 20 HB2 0.11 -0.07 0.08 -0.04 3.26 3.34 2jxzA8 HIS 20 HB3 0.09 0.10 0.25 -0.04 3.20 3.59 2jxzA8 HIS 20 HD2 -0.03 0.12 0.01 -0.04 6.97 7.03 2jxzA8 HIS 20 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.70 2jxzA8 THR 21 H -0.00 0.56 0.05 -0.55 8.28 8.34 2jxzA8 THR 21 HA -0.18 0.05 0.65 -0.75 4.39 4.16 2jxzA8 THR 21 HB -0.06 0.02 0.18 -0.04 4.32 4.42 2jxzA8 THR 21 HG23 -0.13 0.02 0.22 -0.04 1.22 1.29 2jxzA8 PHE 22 H 0.03 0.65 -0.07 -0.55 8.34 8.40 2jxzA8 PHE 22 HA -0.04 0.13 0.50 -0.75 4.62 4.46 2jxzA8 PHE 22 HB2 -0.07 -0.19 -0.53 -0.04 3.15 2.32 2jxzA8 PHE 22 HB3 -0.08 0.08 -0.33 -0.04 3.06 2.69 2jxzA8 PHE 22 HD2 -0.04 0.09 -0.28 -0.04 7.28 7.02 2jxzA8 PHE 22 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.30 2jxzA8 PHE 22 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2jxzA8 PRO 23 HA 0.11 0.17 0.45 -0.51 4.44 4.65 2jxzA8 PRO 23 HB2 -0.12 0.01 0.02 -0.04 2.28 2.15 2jxzA8 PRO 23 HB3 -0.11 0.08 0.09 -0.04 2.02 2.04 2jxzA8 PRO 23 HG2 -0.69 -0.13 0.13 -0.04 2.03 1.30 2jxzA8 PRO 23 HG3 -0.39 0.07 0.07 -0.04 2.03 1.75 2jxzA8 PRO 23 HD2 -2.28 0.06 0.15 -0.04 3.68 1.57 2jxzA8 PRO 23 HD3 -0.49 0.24 0.10 -0.04 3.65 3.45 2jxzA8 GLN 24 H -0.24 0.07 0.02 -0.55 8.47 7.77 2jxzA8 GLN 24 HA 0.07 0.25 0.76 -0.75 4.36 4.68 2jxzA8 GLN 24 HB2 0.05 0.04 0.06 -0.04 2.15 2.26 2jxzA8 GLN 24 HB3 0.00 -0.04 -0.14 -0.04 2.02 1.81 2jxzA8 GLN 24 HG2 0.09 0.03 -0.18 -0.04 2.40 2.30 2jxzA8 GLN 24 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.36 2jxzA8 GLN 24 HE21 0.20 0.02 -0.17 -0.04 6.97 6.99 2jxzA8 GLN 24 HE22 0.32 0.01 -0.03 -0.04 7.69 7.95 2jxzA8 THR 25 H 0.64 -0.02 -0.18 -0.55 8.28 8.17 2jxzA8 THR 25 HA 0.07 0.19 0.61 -0.75 4.39 4.50 2jxzA8 THR 25 HB 0.08 -0.07 0.13 -0.04 4.32 4.41 2jxzA8 THR 25 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 2jxzA8 ASN 26 H -0.51 0.27 0.09 -0.55 8.53 7.83 2jxzA8 ASN 26 HA -0.22 0.08 0.17 -0.75 4.76 4.03 2jxzA8 ASN 26 HB2 -0.12 0.20 -0.48 -0.04 2.88 2.45 2jxzA8 ASN 26 HB3 -0.21 0.04 -0.24 -0.04 2.79 2.35 2jxzA8 ASN 26 HD21 -0.11 0.04 -0.27 -0.04 7.03 6.64 2jxzA8 ASN 26 HD22 -0.08 0.42 -0.41 -0.04 7.74 7.63 2jxzA8 THR 27 H -0.25 -0.05 -0.04 -0.55 8.28 7.40 2jxzA8 THR 27 HA -0.29 0.13 0.39 -0.75 4.39 3.86 2jxzA8 THR 27 HB 0.05 0.13 0.09 -0.04 4.32 4.55 2jxzA8 THR 27 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 2jxzA8 GLY 28 H -0.05 0.04 0.07 -0.55 8.43 7.94 2jxzA8 GLY 28 HA2 -0.02 0.24 0.78 -0.51 4.01 4.49 2jxzA8 GLY 28 HA3 -0.01 0.02 0.39 -0.51 4.01 3.91 2jxzA8 VAL 29 H -0.01 0.14 0.17 -0.55 8.24 7.98 2jxzA8 VAL 29 HA 0.04 0.08 0.10 -0.75 4.13 3.60 2jxzA8 VAL 29 HB 0.06 -0.01 0.15 -0.04 2.12 2.28 2jxzA8 VAL 29 HG13 -0.03 -0.00 0.00 -0.04 0.97 0.90 2jxzA8 VAL 29 HG23 0.20 0.01 0.04 -0.04 0.95 1.16 2jxzA8 GLY 30 H -0.04 -0.09 -0.23 -0.55 8.43 7.52 2jxzA8 GLY 30 HA2 -0.05 0.03 0.20 -0.51 4.01 3.69 2jxzA8 GLY 30 HA3 -0.02 0.17 0.76 -0.51 4.01 4.40 2jxzA8 THR 31 H -0.05 0.00 0.11 -0.55 8.28 7.80 2jxzA8 THR 31 HA -0.05 0.20 0.79 -0.75 4.39 4.58 2jxzA8 THR 31 HB -0.07 -0.05 -0.10 -0.04 4.32 4.06 2jxzA8 THR 31 HG23 -0.07 0.03 -0.07 -0.04 1.22 1.07 2jxzA8 PRO 32 HA -0.06 0.15 -0.06 -0.51 4.44 3.97 2jxzA8 PRO 32 HB2 -0.10 0.16 0.02 -0.04 2.28 2.32 2jxzA8 PRO 32 HB3 0.05 -0.20 -0.48 -0.04 2.02 1.35 2jxzA8 PRO 32 HG2 -0.09 -0.03 0.01 -0.04 2.03 1.88 2jxzA8 PRO 32 HG3 -0.01 0.07 -0.05 -0.04 2.03 2.00 2jxzA8 PRO 32 HD2 -0.06 0.02 0.14 -0.04 3.68 3.74 2jxzA8 PRO 32 HD3 -0.02 0.24 0.09 -0.04 3.65 3.93