============================================================================= 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 6.623 -3.577 3.826 -99.200 -91.000 HIS 17 0.900 -2.111 -7.749 8.318 -99.200 -91.000 PHE 19 1.000 3.401 -10.183 -0.126 -99.200 -91.000 HIS 20 0.900 3.453 -10.881 10.721 -99.200 -91.000 PHE 22 1.000 -0.661 -19.013 4.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA2 CYS 1 HA -0.01 -0.08 0.18 -0.75 4.58 3.93 2jxzA2 CYS 1 HB2 -0.01 0.01 -0.02 -0.04 2.97 2.92 2jxzA2 CYS 1 HB3 -0.01 0.02 0.04 -0.04 2.97 2.99 2jxzA2 GLY 2 H -0.01 0.14 -0.00 -0.55 8.43 8.02 2jxzA2 GLY 2 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2jxzA2 GLY 2 HA3 -0.01 0.07 0.56 -0.51 4.01 4.12 2jxzA2 ASN 3 H -0.01 0.66 -0.04 -0.55 8.53 8.60 2jxzA2 ASN 3 HA -0.00 0.16 0.38 -0.75 4.76 4.54 2jxzA2 ASN 3 HB2 -0.00 -0.21 -0.01 -0.04 2.88 2.62 2jxzA2 ASN 3 HB3 -0.00 -0.07 0.15 -0.04 2.79 2.83 2jxzA2 ASN 3 HD21 -0.00 -0.08 -0.13 -0.04 7.03 6.77 2jxzA2 ASN 3 HD22 -0.00 0.07 -0.11 -0.04 7.74 7.66 2jxzA2 LEU 4 H -0.00 0.18 0.12 -0.55 8.37 8.12 2jxzA2 LEU 4 HA -0.01 0.19 0.50 -0.75 4.35 4.28 2jxzA2 LEU 4 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 2jxzA2 LEU 4 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 2jxzA2 LEU 4 HG -0.00 0.04 0.03 -0.04 1.64 1.66 2jxzA2 LEU 4 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.72 2jxzA2 LEU 4 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 2jxzA2 SER 5 H -0.00 0.12 0.01 -0.55 8.46 8.04 2jxzA2 SER 5 HA -0.01 0.10 0.34 -0.75 4.49 4.17 2jxzA2 SER 5 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2jxzA2 SER 5 HB3 -0.00 0.07 0.04 -0.04 3.93 4.00 2jxzA2 THR 6 H -0.01 -0.00 -0.37 -0.55 8.28 7.35 2jxzA2 THR 6 HA -0.01 0.06 0.50 -0.75 4.39 4.19 2jxzA2 THR 6 HB -0.01 0.02 0.23 -0.04 4.32 4.52 2jxzA2 THR 6 HG23 -0.01 0.02 0.00 -0.04 1.22 1.20 2jxzA2 CYS 7 H -0.01 0.47 -0.13 -0.55 8.50 8.28 2jxzA2 CYS 7 HA -0.01 0.03 0.50 -0.75 4.58 4.34 2jxzA2 CYS 7 HB2 -0.01 0.31 0.26 -0.04 2.97 3.49 2jxzA2 CYS 7 HB3 -0.01 -0.02 0.17 -0.04 2.97 3.08 2jxzA2 MET 8 H -0.02 0.50 -0.05 -0.55 8.47 8.36 2jxzA2 MET 8 HA -0.03 0.05 0.51 -0.75 4.52 4.29 2jxzA2 MET 8 HB2 -0.02 0.05 0.16 -0.04 2.15 2.30 2jxzA2 MET 8 HB3 -0.02 -0.02 0.05 -0.04 2.03 2.00 2jxzA2 MET 8 HG2 -0.01 0.19 0.03 -0.04 2.63 2.79 2jxzA2 MET 8 HG3 -0.01 -0.04 -0.01 -0.04 2.56 2.46 2jxzA2 MET 8 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2jxzA2 LEU 9 H -0.02 0.50 -0.16 -0.55 8.37 8.14 2jxzA2 LEU 9 HA -0.06 0.02 0.50 -0.75 4.35 4.05 2jxzA2 LEU 9 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 2jxzA2 LEU 9 HB3 -0.02 0.09 0.22 -0.04 1.64 1.89 2jxzA2 LEU 9 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 2jxzA2 LEU 9 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2jxzA2 LEU 9 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.68 2jxzA2 GLY 10 H -0.03 0.58 -0.12 -0.55 8.43 8.31 2jxzA2 GLY 10 HA2 -0.02 0.00 0.46 -0.51 4.01 3.94 2jxzA2 GLY 10 HA3 -0.02 0.12 0.35 -0.51 4.01 3.95 2jxzA2 THR 11 H -0.04 0.52 -0.16 -0.55 8.28 8.05 2jxzA2 THR 11 HA -0.02 0.03 0.49 -0.75 4.39 4.13 2jxzA2 THR 11 HB -0.04 0.08 0.21 -0.04 4.32 4.53 2jxzA2 THR 11 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2jxzA2 LEU 12 H -0.10 0.60 -0.08 -0.55 8.37 8.25 2jxzA2 LEU 12 HA -0.27 0.01 0.50 -0.75 4.35 3.84 2jxzA2 LEU 12 HB2 -0.19 0.00 0.15 -0.04 1.64 1.55 2jxzA2 LEU 12 HB3 -0.18 0.10 0.26 -0.04 1.64 1.77 2jxzA2 LEU 12 HG -1.02 -0.05 0.03 -0.04 1.64 0.56 2jxzA2 LEU 12 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.77 2jxzA2 LEU 12 HD23 -0.30 -0.00 -0.15 -0.04 0.89 0.40 2jxzA2 THR 13 H -0.12 0.56 -0.19 -0.55 8.28 7.97 2jxzA2 THR 13 HA 0.02 0.01 0.46 -0.75 4.39 4.13 2jxzA2 THR 13 HB -0.01 0.11 0.19 -0.04 4.32 4.58 2jxzA2 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 2jxzA2 GLN 14 H -0.02 0.56 -0.11 -0.55 8.47 8.35 2jxzA2 GLN 14 HA 0.13 -0.00 0.51 -0.75 4.36 4.24 2jxzA2 GLN 14 HB2 0.01 0.04 0.16 -0.04 2.15 2.31 2jxzA2 GLN 14 HB3 0.01 0.12 0.22 -0.04 2.02 2.34 2jxzA2 GLN 14 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2jxzA2 GLN 14 HG3 0.08 0.01 -0.08 -0.04 2.39 2.36 2jxzA2 GLN 14 HE21 0.12 0.05 0.03 -0.04 6.97 7.13 2jxzA2 GLN 14 HE22 0.15 -0.02 0.03 -0.04 7.69 7.80 2jxzA2 ASP 15 H -0.01 0.45 -0.27 -0.55 8.40 8.02 2jxzA2 ASP 15 HA 0.05 0.04 0.49 -0.75 4.63 4.45 2jxzA2 ASP 15 HB2 0.01 0.09 0.14 -0.04 2.71 2.90 2jxzA2 ASP 15 HB3 -0.06 0.09 0.22 -0.04 2.70 2.91 2jxzA2 PHE 16 H 0.09 0.62 -0.02 -0.55 8.34 8.47 2jxzA2 PHE 16 HA 0.21 0.02 0.47 -0.75 4.62 4.57 2jxzA2 PHE 16 HB2 0.09 0.10 0.21 -0.04 3.15 3.51 2jxzA2 PHE 16 HB3 0.08 -0.04 0.03 -0.04 3.06 3.09 2jxzA2 PHE 16 HD2 0.08 -0.03 -0.04 -0.04 7.28 7.26 2jxzA2 PHE 16 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.30 2jxzA2 PHE 16 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2jxzA2 HIS 17 H 0.29 0.51 -0.24 -0.55 8.41 8.43 2jxzA2 HIS 17 HA 0.11 -0.00 0.45 -0.75 4.63 4.43 2jxzA2 HIS 17 HB2 0.04 -0.05 0.11 -0.04 3.26 3.33 2jxzA2 HIS 17 HB3 0.06 0.10 0.26 -0.04 3.20 3.58 2jxzA2 HIS 17 HD2 0.03 0.14 0.10 -0.04 6.97 7.19 2jxzA2 HIS 17 HE1 0.06 -0.04 -0.02 -0.04 7.75 7.70 2jxzA2 LYS 18 H 0.03 0.55 -0.13 -0.55 8.42 8.31 2jxzA2 LYS 18 HA -0.33 -0.04 0.50 -0.75 4.32 3.70 2jxzA2 LYS 18 HB2 -0.11 0.12 0.31 -0.04 1.87 2.14 2jxzA2 LYS 18 HB3 -0.35 -0.03 0.04 -0.04 1.79 1.41 2jxzA2 LYS 18 HG2 -0.11 -0.06 0.22 -0.04 1.46 1.46 2jxzA2 LYS 18 HG3 0.02 0.05 0.14 -0.04 1.46 1.63 2jxzA2 LYS 18 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 2jxzA2 LYS 18 HD3 -0.03 -0.01 0.09 -0.04 1.68 1.69 2jxzA2 LYS 18 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2jxzA2 LYS 18 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 2jxzA2 PHE 19 H 0.09 0.57 -0.07 -0.55 8.34 8.38 2jxzA2 PHE 19 HA 0.04 0.16 0.31 -0.75 4.62 4.37 2jxzA2 PHE 19 HB2 0.13 0.03 0.10 -0.04 3.15 3.37 2jxzA2 PHE 19 HB3 0.05 -0.03 0.04 -0.04 3.06 3.07 2jxzA2 PHE 19 HD2 0.08 0.12 -0.11 -0.04 7.28 7.33 2jxzA2 PHE 19 HE2 0.04 -0.04 -0.04 -0.04 7.38 7.30 2jxzA2 PHE 19 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 2jxzA2 HIS 20 H 0.23 0.29 -0.51 -0.55 8.41 7.88 2jxzA2 HIS 20 HA 0.06 0.01 0.60 -0.75 4.63 4.55 2jxzA2 HIS 20 HB2 0.07 -0.08 0.07 -0.04 3.26 3.28 2jxzA2 HIS 20 HB3 0.07 0.11 0.24 -0.04 3.20 3.58 2jxzA2 HIS 20 HD2 0.05 0.10 -0.03 -0.04 6.97 7.04 2jxzA2 HIS 20 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.66 2jxzA2 THR 21 H 0.03 0.58 0.06 -0.55 8.28 8.40 2jxzA2 THR 21 HA -0.18 0.00 0.43 -0.75 4.39 3.90 2jxzA2 THR 21 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 2jxzA2 THR 21 HG23 -0.16 0.06 0.07 -0.04 1.22 1.14 2jxzA2 PHE 22 H 0.07 0.50 -0.17 -0.55 8.34 8.19 2jxzA2 PHE 22 HA -0.05 0.11 0.47 -0.75 4.62 4.40 2jxzA2 PHE 22 HB2 -0.06 -0.02 -0.45 -0.04 3.15 2.58 2jxzA2 PHE 22 HB3 -0.06 -0.10 0.07 -0.04 3.06 2.93 2jxzA2 PHE 22 HD2 -0.03 -0.01 0.07 -0.04 7.28 7.26 2jxzA2 PHE 22 HE2 -0.01 -0.06 0.03 -0.04 7.38 7.30 2jxzA2 PHE 22 HZ -0.01 -0.04 0.03 -0.04 7.32 7.25 2jxzA2 PRO 23 HA 0.01 0.27 0.13 -0.51 4.44 4.34 2jxzA2 PRO 23 HB2 -0.12 -0.00 0.02 -0.04 2.28 2.14 2jxzA2 PRO 23 HB3 -0.12 0.06 0.11 -0.04 2.02 2.03 2jxzA2 PRO 23 HG2 -0.48 -0.07 0.10 -0.04 2.03 1.54 2jxzA2 PRO 23 HG3 -0.35 0.05 0.09 -0.04 2.03 1.77 2jxzA2 PRO 23 HD2 -1.77 0.07 0.19 -0.04 3.68 2.13 2jxzA2 PRO 23 HD3 -0.38 0.21 0.17 -0.04 3.65 3.60 2jxzA2 GLN 24 H -0.15 0.05 -0.06 -0.55 8.47 7.76 2jxzA2 GLN 24 HA 0.26 0.24 0.85 -0.75 4.36 4.95 2jxzA2 GLN 24 HB2 0.07 0.03 0.11 -0.04 2.15 2.32 2jxzA2 GLN 24 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 2jxzA2 GLN 24 HG2 0.06 -0.08 -0.16 -0.04 2.40 2.18 2jxzA2 GLN 24 HG3 0.02 0.03 -0.04 -0.04 2.39 2.36 2jxzA2 GLN 24 HE21 0.13 -0.08 -0.23 -0.04 6.97 6.75 2jxzA2 GLN 24 HE22 0.41 0.05 -0.15 -0.04 7.69 7.96 2jxzA2 THR 25 H 0.07 0.12 -0.24 -0.55 8.28 7.68 2jxzA2 THR 25 HA 0.09 0.07 0.07 -0.75 4.39 3.86 2jxzA2 THR 25 HB -0.26 0.33 -0.32 -0.04 4.32 4.03 2jxzA2 THR 25 HG23 -0.92 0.02 -0.34 -0.04 1.22 -0.06 2jxzA2 ASN 26 H 0.01 0.58 -0.20 -0.55 8.53 8.37 2jxzA2 ASN 26 HA -0.03 0.08 0.20 -0.75 4.76 4.25 2jxzA2 ASN 26 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 2jxzA2 ASN 26 HB3 0.04 0.14 0.12 -0.04 2.79 3.04 2jxzA2 ASN 26 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 2jxzA2 ASN 26 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.64 2jxzA2 THR 27 H 0.03 0.04 -0.53 -0.55 8.28 7.28 2jxzA2 THR 27 HA 0.00 0.10 0.48 -0.75 4.39 4.21 2jxzA2 THR 27 HB 0.03 -0.01 0.00 -0.04 4.32 4.30 2jxzA2 THR 27 HG23 -0.04 -0.03 -0.16 -0.04 1.22 0.95 2jxzA2 GLY 28 H -0.03 0.58 -0.34 -0.55 8.43 8.09 2jxzA2 GLY 28 HA2 -0.03 0.05 0.24 -0.51 4.01 3.77 2jxzA2 GLY 28 HA3 -0.03 0.07 0.69 -0.51 4.01 4.23 2jxzA2 VAL 29 H -0.05 -0.04 -0.01 -0.55 8.24 7.59 2jxzA2 VAL 29 HA -0.09 0.19 0.55 -0.75 4.13 4.03 2jxzA2 VAL 29 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 2jxzA2 VAL 29 HG13 0.02 0.04 0.05 -0.04 0.97 1.04 2jxzA2 VAL 29 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 2jxzA2 GLY 30 H -0.11 0.05 0.07 -0.55 8.43 7.90 2jxzA2 GLY 30 HA2 -0.33 0.01 0.23 -0.51 4.01 3.41 2jxzA2 GLY 30 HA3 -0.24 0.08 0.46 -0.51 4.01 3.81 2jxzA2 THR 31 H -0.14 -0.05 -0.37 -0.55 8.28 7.17 2jxzA2 THR 31 HA -0.10 0.24 0.23 -0.75 4.39 4.01 2jxzA2 THR 31 HB -0.06 -0.06 0.09 -0.04 4.32 4.24 2jxzA2 THR 31 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2jxzA2 PRO 32 HA -0.19 0.12 0.20 -0.51 4.44 4.06 2jxzA2 PRO 32 HB2 0.00 -0.03 0.11 -0.04 2.28 2.32 2jxzA2 PRO 32 HB3 -0.08 0.05 0.11 -0.04 2.02 2.06 2jxzA2 PRO 32 HG2 0.02 -0.03 0.12 -0.04 2.03 2.10 2jxzA2 PRO 32 HG3 0.15 0.04 0.13 -0.04 2.03 2.31 2jxzA2 PRO 32 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2jxzA2 PRO 32 HD3 -0.07 0.28 0.20 -0.04 3.65 4.02