============================================================================= 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 6.606 -3.547 4.267 -99.200 -91.000 HIS 17 0.900 -2.377 -7.924 8.062 -99.200 -91.000 PHE 19 1.000 4.001 -10.315 0.037 -99.200 -91.000 HIS 20 0.900 2.957 -11.124 10.826 -99.200 -91.000 PHE 22 1.000 -1.445 -17.902 4.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA18 CYS 1 HA -0.01 0.01 0.12 -0.75 4.58 3.95 2jxzA18 CYS 1 HB2 -0.01 -0.08 -0.04 -0.04 2.97 2.79 2jxzA18 CYS 1 HB3 -0.01 -0.01 0.02 -0.04 2.97 2.93 2jxzA18 GLY 2 H -0.01 0.08 0.07 -0.55 8.43 8.03 2jxzA18 GLY 2 HA2 -0.00 0.10 0.41 -0.51 4.01 4.01 2jxzA18 GLY 2 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.80 2jxzA18 ASN 3 H -0.01 0.11 -0.08 -0.55 8.53 8.01 2jxzA18 ASN 3 HA -0.00 0.22 0.37 -0.75 4.76 4.60 2jxzA18 ASN 3 HB2 -0.00 -0.08 0.14 -0.04 2.88 2.89 2jxzA18 ASN 3 HB3 -0.00 0.27 0.01 -0.04 2.79 3.02 2jxzA18 ASN 3 HD21 -0.00 0.16 -0.27 -0.04 7.03 6.87 2jxzA18 ASN 3 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.64 2jxzA18 LEU 4 H -0.00 0.24 0.13 -0.55 8.37 8.19 2jxzA18 LEU 4 HA -0.01 0.15 0.39 -0.75 4.35 4.13 2jxzA18 LEU 4 HB2 -0.00 0.07 0.17 -0.04 1.64 1.84 2jxzA18 LEU 4 HB3 -0.00 -0.04 0.16 -0.04 1.64 1.71 2jxzA18 LEU 4 HG -0.00 0.05 0.05 -0.04 1.64 1.70 2jxzA18 LEU 4 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 2jxzA18 LEU 4 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2jxzA18 SER 5 H -0.01 0.14 -0.06 -0.55 8.46 7.99 2jxzA18 SER 5 HA -0.01 0.11 0.35 -0.75 4.49 4.18 2jxzA18 SER 5 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2jxzA18 SER 5 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 2jxzA18 THR 6 H -0.01 0.07 -0.43 -0.55 8.28 7.37 2jxzA18 THR 6 HA -0.01 0.09 0.54 -0.75 4.39 4.26 2jxzA18 THR 6 HB -0.01 -0.01 0.14 -0.04 4.32 4.41 2jxzA18 THR 6 HG23 -0.01 0.02 0.00 -0.04 1.22 1.20 2jxzA18 CYS 7 H -0.01 0.51 -0.01 -0.55 8.50 8.44 2jxzA18 CYS 7 HA -0.01 0.04 0.59 -0.75 4.58 4.44 2jxzA18 CYS 7 HB2 -0.01 0.13 0.19 -0.04 2.97 3.24 2jxzA18 CYS 7 HB3 -0.01 -0.01 0.06 -0.04 2.97 2.97 2jxzA18 MET 8 H -0.02 0.47 -0.14 -0.55 8.47 8.23 2jxzA18 MET 8 HA -0.03 0.06 0.49 -0.75 4.52 4.29 2jxzA18 MET 8 HB2 -0.02 0.07 0.16 -0.04 2.15 2.33 2jxzA18 MET 8 HB3 -0.03 -0.00 0.05 -0.04 2.03 2.01 2jxzA18 MET 8 HG2 -0.01 0.14 -0.01 -0.04 2.63 2.71 2jxzA18 MET 8 HG3 -0.01 -0.02 -0.02 -0.04 2.56 2.47 2jxzA18 MET 8 HE3 -0.01 0.00 0.02 -0.04 2.10 2.06 2jxzA18 LEU 9 H -0.03 0.46 -0.12 -0.55 8.37 8.14 2jxzA18 LEU 9 HA -0.06 0.04 0.50 -0.75 4.35 4.07 2jxzA18 LEU 9 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 2jxzA18 LEU 9 HB3 -0.02 0.05 0.23 -0.04 1.64 1.87 2jxzA18 LEU 9 HG -0.02 -0.02 0.07 -0.04 1.64 1.62 2jxzA18 LEU 9 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2jxzA18 LEU 9 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 2jxzA18 GLY 10 H -0.03 0.55 -0.14 -0.55 8.43 8.27 2jxzA18 GLY 10 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 2jxzA18 GLY 10 HA3 -0.02 0.10 0.35 -0.51 4.01 3.93 2jxzA18 THR 11 H -0.04 0.51 -0.17 -0.55 8.28 8.04 2jxzA18 THR 11 HA -0.02 0.04 0.50 -0.75 4.39 4.15 2jxzA18 THR 11 HB -0.03 0.06 0.20 -0.04 4.32 4.50 2jxzA18 THR 11 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2jxzA18 LEU 12 H -0.10 0.60 -0.08 -0.55 8.37 8.25 2jxzA18 LEU 12 HA -0.27 0.02 0.49 -0.75 4.35 3.83 2jxzA18 LEU 12 HB2 -0.19 0.01 0.15 -0.04 1.64 1.56 2jxzA18 LEU 12 HB3 -0.19 0.09 0.25 -0.04 1.64 1.75 2jxzA18 LEU 12 HG -1.00 -0.04 0.02 -0.04 1.64 0.58 2jxzA18 LEU 12 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 2jxzA18 LEU 12 HD23 -0.35 -0.00 -0.16 -0.04 0.89 0.33 2jxzA18 THR 13 H -0.13 0.55 -0.19 -0.55 8.28 7.95 2jxzA18 THR 13 HA 0.01 0.01 0.45 -0.75 4.39 4.11 2jxzA18 THR 13 HB -0.01 0.12 0.20 -0.04 4.32 4.58 2jxzA18 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 2jxzA18 GLN 14 H -0.02 0.50 -0.17 -0.55 8.47 8.24 2jxzA18 GLN 14 HA 0.12 0.00 0.48 -0.75 4.36 4.21 2jxzA18 GLN 14 HB2 0.01 0.07 0.17 -0.04 2.15 2.36 2jxzA18 GLN 14 HB3 0.03 0.11 0.19 -0.04 2.02 2.31 2jxzA18 GLN 14 HG2 0.14 0.01 -0.03 -0.04 2.40 2.48 2jxzA18 GLN 14 HG3 0.07 -0.05 0.09 -0.04 2.39 2.46 2jxzA18 GLN 14 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2jxzA18 GLN 14 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 2jxzA18 ASP 15 H 0.01 0.53 -0.17 -0.55 8.40 8.22 2jxzA18 ASP 15 HA 0.09 0.03 0.45 -0.75 4.63 4.45 2jxzA18 ASP 15 HB2 -0.05 0.10 0.25 -0.04 2.71 2.96 2jxzA18 ASP 15 HB3 0.20 -0.04 0.03 -0.04 2.70 2.86 2jxzA18 PHE 16 H 0.11 0.60 -0.08 -0.55 8.34 8.42 2jxzA18 PHE 16 HA 0.20 0.02 0.49 -0.75 4.62 4.58 2jxzA18 PHE 16 HB2 0.09 0.11 0.21 -0.04 3.15 3.51 2jxzA18 PHE 16 HB3 0.08 -0.04 0.02 -0.04 3.06 3.08 2jxzA18 PHE 16 HD2 0.08 -0.03 -0.04 -0.04 7.28 7.24 2jxzA18 PHE 16 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 2jxzA18 PHE 16 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.24 2jxzA18 HIS 17 H 0.30 0.48 -0.23 -0.55 8.41 8.41 2jxzA18 HIS 17 HA 0.09 -0.01 0.47 -0.75 4.63 4.42 2jxzA18 HIS 17 HB2 0.03 -0.05 0.12 -0.04 3.26 3.32 2jxzA18 HIS 17 HB3 0.06 0.10 0.29 -0.04 3.20 3.61 2jxzA18 HIS 17 HD2 0.03 0.12 0.11 -0.04 6.97 7.19 2jxzA18 HIS 17 HE1 0.05 -0.05 -0.07 -0.04 7.75 7.64 2jxzA18 LYS 18 H 0.05 0.58 -0.12 -0.55 8.42 8.37 2jxzA18 LYS 18 HA -0.29 0.15 0.45 -0.75 4.32 3.87 2jxzA18 LYS 18 HB2 -0.04 0.12 0.24 -0.04 1.87 2.15 2jxzA18 LYS 18 HB3 -0.29 -0.03 -0.07 -0.04 1.79 1.35 2jxzA18 LYS 18 HG2 -0.10 -0.24 -0.28 -0.04 1.46 0.80 2jxzA18 LYS 18 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 2jxzA18 LYS 18 HD2 -0.08 0.02 -0.16 -0.04 1.69 1.42 2jxzA18 LYS 18 HD3 -0.04 -0.13 -0.42 -0.04 1.68 1.05 2jxzA18 LYS 18 HE2 0.06 0.16 -0.02 -0.04 2.99 3.14 2jxzA18 LYS 18 HE3 0.08 0.15 -0.39 -0.04 2.99 2.79 2jxzA18 PHE 19 H 0.15 0.62 -0.10 -0.55 8.34 8.46 2jxzA18 PHE 19 HA 0.07 0.23 0.31 -0.75 4.62 4.48 2jxzA18 PHE 19 HB2 0.14 0.06 0.13 -0.04 3.15 3.43 2jxzA18 PHE 19 HB3 0.06 -0.04 0.03 -0.04 3.06 3.07 2jxzA18 PHE 19 HD2 0.10 0.08 0.01 -0.04 7.28 7.44 2jxzA18 PHE 19 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 2jxzA18 PHE 19 HZ 0.04 -0.03 0.02 -0.04 7.32 7.30 2jxzA18 HIS 20 H 0.22 0.36 -0.46 -0.55 8.41 7.99 2jxzA18 HIS 20 HA 0.03 0.00 0.53 -0.75 4.63 4.44 2jxzA18 HIS 20 HB2 0.04 -0.07 0.08 -0.04 3.26 3.27 2jxzA18 HIS 20 HB3 0.05 0.12 0.24 -0.04 3.20 3.57 2jxzA18 HIS 20 HD2 -0.01 0.11 -0.04 -0.04 6.97 6.99 2jxzA18 HIS 20 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 2jxzA18 THR 21 H -0.02 0.54 -0.06 -0.55 8.28 8.19 2jxzA18 THR 21 HA -0.39 0.04 0.55 -0.75 4.39 3.84 2jxzA18 THR 21 HB -0.04 -0.03 0.10 -0.04 4.32 4.31 2jxzA18 THR 21 HG23 -0.13 -0.00 0.11 -0.04 1.22 1.16 2jxzA18 PHE 22 H -0.01 0.44 -0.31 -0.55 8.34 7.91 2jxzA18 PHE 22 HA -0.04 0.10 0.54 -0.75 4.62 4.46 2jxzA18 PHE 22 HB2 -0.11 -0.03 -0.12 -0.04 3.15 2.85 2jxzA18 PHE 22 HB3 -0.06 0.01 -0.10 -0.04 3.06 2.86 2jxzA18 PHE 22 HD2 -0.05 -0.12 -0.14 -0.04 7.28 6.93 2jxzA18 PHE 22 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 2jxzA18 PHE 22 HZ -0.02 -0.04 0.02 -0.04 7.32 7.23 2jxzA18 PRO 23 HA 0.28 0.27 0.35 -0.51 4.44 4.83 2jxzA18 PRO 23 HB2 0.08 -0.03 -0.02 -0.04 2.28 2.27 2jxzA18 PRO 23 HB3 0.07 0.12 0.10 -0.04 2.02 2.26 2jxzA18 PRO 23 HG2 0.09 -0.05 0.06 -0.04 2.03 2.09 2jxzA18 PRO 23 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2jxzA18 PRO 23 HD2 0.18 0.05 0.14 -0.04 3.68 4.00 2jxzA18 PRO 23 HD3 -0.01 0.27 -0.03 -0.04 3.65 3.85 2jxzA18 GLN 24 H 0.17 0.14 -0.13 -0.55 8.47 8.10 2jxzA18 GLN 24 HA 0.11 0.11 0.39 -0.75 4.36 4.22 2jxzA18 GLN 24 HB2 0.06 -0.00 0.11 -0.04 2.15 2.27 2jxzA18 GLN 24 HB3 0.09 -0.02 0.06 -0.04 2.02 2.11 2jxzA18 GLN 24 HG2 0.02 0.00 -0.13 -0.04 2.40 2.25 2jxzA18 GLN 24 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.36 2jxzA18 GLN 24 HE21 -0.07 -0.08 -0.13 -0.04 6.97 6.64 2jxzA18 GLN 24 HE22 -0.15 0.33 0.02 -0.04 7.69 7.85 2jxzA18 THR 25 H 0.16 0.18 -0.51 -0.55 8.28 7.56 2jxzA18 THR 25 HA 0.15 0.02 0.27 -0.75 4.39 4.07 2jxzA18 THR 25 HB -0.00 -0.08 -0.06 -0.04 4.32 4.14 2jxzA18 THR 25 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 2jxzA18 ASN 26 H -0.45 0.26 0.09 -0.55 8.53 7.89 2jxzA18 ASN 26 HA -0.17 0.19 0.56 -0.75 4.76 4.59 2jxzA18 ASN 26 HB2 -0.11 0.19 -0.23 -0.04 2.88 2.69 2jxzA18 ASN 26 HB3 -0.44 -0.02 -0.19 -0.04 2.79 2.09 2jxzA18 ASN 26 HD21 -0.01 0.53 0.08 -0.04 7.03 7.58 2jxzA18 ASN 26 HD22 -0.02 0.34 -0.12 -0.04 7.74 7.90 2jxzA18 THR 27 H -0.11 0.51 0.22 -0.55 8.28 8.35 2jxzA18 THR 27 HA -0.07 0.19 0.76 -0.75 4.39 4.52 2jxzA18 THR 27 HB -0.06 -0.01 -0.15 -0.04 4.32 4.05 2jxzA18 THR 27 HG23 -0.06 0.05 -0.09 -0.04 1.22 1.08 2jxzA18 GLY 28 H -0.06 -0.03 0.01 -0.55 8.43 7.81 2jxzA18 GLY 28 HA2 -0.01 0.22 0.81 -0.51 4.01 4.52 2jxzA18 GLY 28 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.73 2jxzA18 VAL 29 H 0.02 -0.02 0.04 -0.55 8.24 7.72 2jxzA18 VAL 29 HA 0.11 0.22 0.68 -0.75 4.13 4.38 2jxzA18 VAL 29 HB 0.07 -0.10 0.08 -0.04 2.12 2.13 2jxzA18 VAL 29 HG13 0.23 0.02 -0.07 -0.04 0.97 1.11 2jxzA18 VAL 29 HG23 0.07 0.02 -0.16 -0.04 0.95 0.84 2jxzA18 GLY 30 H 0.06 0.11 0.03 -0.55 8.43 8.09 2jxzA18 GLY 30 HA2 0.14 0.25 0.71 -0.51 4.01 4.60 2jxzA18 GLY 30 HA3 0.11 0.05 0.35 -0.51 4.01 4.02 2jxzA18 THR 31 H 0.06 0.15 -0.26 -0.55 8.28 7.68 2jxzA18 THR 31 HA -0.05 0.28 0.59 -0.75 4.39 4.45 2jxzA18 THR 31 HB -0.04 -0.30 0.21 -0.04 4.32 4.15 2jxzA18 THR 31 HG23 -0.04 0.07 -0.06 -0.04 1.22 1.15 2jxzA18 PRO 32 HA -0.41 0.35 0.24 -0.51 4.44 4.12 2jxzA18 PRO 32 HB2 -0.51 0.02 0.06 -0.04 2.28 1.81 2jxzA18 PRO 32 HB3 -1.74 0.06 0.04 -0.04 2.02 0.34 2jxzA18 PRO 32 HG2 -0.37 0.00 0.06 -0.04 2.03 1.69 2jxzA18 PRO 32 HG3 -0.82 0.06 0.05 -0.04 2.03 1.28 2jxzA18 PRO 32 HD2 -0.23 0.08 0.21 -0.04 3.68 3.70 2jxzA18 PRO 32 HD3 -0.55 0.22 -0.01 -0.04 3.65 3.26