============================================================================= 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 6.598 -3.548 4.087 -99.200 -91.000 HIS 17 0.900 -2.259 -7.712 8.360 -99.200 -91.000 PHE 19 1.000 3.801 -9.425 0.024 -99.200 -91.000 HIS 20 0.900 3.584 -11.153 10.630 -99.200 -91.000 PHE 22 1.000 -1.399 -18.438 5.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA17 CYS 1 HA -0.01 -0.07 0.07 -0.75 4.58 3.81 2jxzA17 CYS 1 HB2 -0.01 0.06 0.01 -0.04 2.97 2.99 2jxzA17 CYS 1 HB3 -0.01 0.06 -0.04 -0.04 2.97 2.94 2jxzA17 GLY 2 H -0.01 -0.07 0.12 -0.55 8.43 7.93 2jxzA17 GLY 2 HA2 -0.00 0.12 0.40 -0.51 4.01 4.02 2jxzA17 GLY 2 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2jxzA17 ASN 3 H -0.01 0.08 0.25 -0.55 8.53 8.31 2jxzA17 ASN 3 HA -0.00 0.22 0.53 -0.75 4.76 4.76 2jxzA17 ASN 3 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 2jxzA17 ASN 3 HB3 -0.00 0.23 0.00 -0.04 2.79 2.98 2jxzA17 ASN 3 HD21 -0.00 0.13 -0.18 -0.04 7.03 6.93 2jxzA17 ASN 3 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.70 2jxzA17 LEU 4 H -0.00 0.26 0.17 -0.55 8.37 8.25 2jxzA17 LEU 4 HA -0.01 0.13 0.36 -0.75 4.35 4.08 2jxzA17 LEU 4 HB2 -0.00 0.07 0.18 -0.04 1.64 1.85 2jxzA17 LEU 4 HB3 -0.00 -0.03 0.19 -0.04 1.64 1.75 2jxzA17 LEU 4 HG -0.00 0.06 0.03 -0.04 1.64 1.69 2jxzA17 LEU 4 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2jxzA17 LEU 4 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2jxzA17 SER 5 H -0.01 0.13 -0.05 -0.55 8.46 7.98 2jxzA17 SER 5 HA -0.01 0.11 0.36 -0.75 4.49 4.20 2jxzA17 SER 5 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2jxzA17 SER 5 HB3 -0.00 0.08 0.05 -0.04 3.93 4.01 2jxzA17 THR 6 H -0.01 0.06 -0.33 -0.55 8.28 7.46 2jxzA17 THR 6 HA -0.01 0.11 0.54 -0.75 4.39 4.27 2jxzA17 THR 6 HB -0.01 -0.12 0.19 -0.04 4.32 4.34 2jxzA17 THR 6 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 2jxzA17 CYS 7 H -0.01 0.48 0.03 -0.55 8.50 8.45 2jxzA17 CYS 7 HA -0.02 0.08 0.57 -0.75 4.58 4.46 2jxzA17 CYS 7 HB2 -0.01 0.07 0.19 -0.04 2.97 3.18 2jxzA17 CYS 7 HB3 -0.01 0.03 0.03 -0.04 2.97 2.98 2jxzA17 MET 8 H -0.02 0.48 -0.11 -0.55 8.47 8.28 2jxzA17 MET 8 HA -0.03 0.06 0.51 -0.75 4.52 4.31 2jxzA17 MET 8 HB2 -0.02 0.07 0.18 -0.04 2.15 2.34 2jxzA17 MET 8 HB3 -0.02 -0.00 0.05 -0.04 2.03 2.01 2jxzA17 MET 8 HG2 -0.01 0.15 0.02 -0.04 2.63 2.75 2jxzA17 MET 8 HG3 -0.01 -0.04 -0.02 -0.04 2.56 2.46 2jxzA17 MET 8 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2jxzA17 LEU 9 H -0.03 0.46 -0.10 -0.55 8.37 8.15 2jxzA17 LEU 9 HA -0.06 0.03 0.49 -0.75 4.35 4.05 2jxzA17 LEU 9 HB2 -0.02 0.03 0.17 -0.04 1.64 1.78 2jxzA17 LEU 9 HB3 -0.02 0.06 0.24 -0.04 1.64 1.88 2jxzA17 LEU 9 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 2jxzA17 LEU 9 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2jxzA17 LEU 9 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.69 2jxzA17 GLY 10 H -0.03 0.54 -0.14 -0.55 8.43 8.25 2jxzA17 GLY 10 HA2 -0.03 0.03 0.45 -0.51 4.01 3.95 2jxzA17 GLY 10 HA3 -0.03 0.11 0.35 -0.51 4.01 3.93 2jxzA17 THR 11 H -0.04 0.48 -0.18 -0.55 8.28 8.00 2jxzA17 THR 11 HA -0.03 0.05 0.49 -0.75 4.39 4.14 2jxzA17 THR 11 HB -0.04 0.06 0.21 -0.04 4.32 4.51 2jxzA17 THR 11 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 2jxzA17 LEU 12 H -0.10 0.60 -0.07 -0.55 8.37 8.25 2jxzA17 LEU 12 HA -0.26 0.01 0.48 -0.75 4.35 3.83 2jxzA17 LEU 12 HB2 -0.18 -0.00 0.15 -0.04 1.64 1.56 2jxzA17 LEU 12 HB3 -0.19 0.09 0.25 -0.04 1.64 1.76 2jxzA17 LEU 12 HG -0.97 -0.05 0.03 -0.04 1.64 0.61 2jxzA17 LEU 12 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.78 2jxzA17 LEU 12 HD23 -0.37 0.00 -0.15 -0.04 0.89 0.33 2jxzA17 THR 13 H -0.14 0.56 -0.19 -0.55 8.28 7.96 2jxzA17 THR 13 HA -0.00 0.00 0.44 -0.75 4.39 4.08 2jxzA17 THR 13 HB -0.02 0.12 0.19 -0.04 4.32 4.57 2jxzA17 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.18 2jxzA17 GLN 14 H -0.03 0.53 -0.14 -0.55 8.47 8.29 2jxzA17 GLN 14 HA 0.12 0.01 0.50 -0.75 4.36 4.23 2jxzA17 GLN 14 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 2jxzA17 GLN 14 HB3 0.00 0.10 0.22 -0.04 2.02 2.30 2jxzA17 GLN 14 HG2 0.02 -0.02 0.02 -0.04 2.40 2.39 2jxzA17 GLN 14 HG3 0.07 0.03 -0.07 -0.04 2.39 2.38 2jxzA17 GLN 14 HE21 0.13 0.07 0.05 -0.04 6.97 7.18 2jxzA17 GLN 14 HE22 0.13 -0.02 0.04 -0.04 7.69 7.80 2jxzA17 ASP 15 H -0.02 0.49 -0.20 -0.55 8.40 8.12 2jxzA17 ASP 15 HA -0.06 0.04 0.53 -0.75 4.63 4.40 2jxzA17 ASP 15 HB2 -0.04 0.12 0.25 -0.04 2.71 3.00 2jxzA17 ASP 15 HB3 0.23 -0.04 0.04 -0.04 2.70 2.89 2jxzA17 PHE 16 H 0.13 0.62 -0.03 -0.55 8.34 8.51 2jxzA17 PHE 16 HA 0.28 -0.01 0.41 -0.75 4.62 4.55 2jxzA17 PHE 16 HB2 0.10 0.11 0.22 -0.04 3.15 3.54 2jxzA17 PHE 16 HB3 0.09 -0.04 0.03 -0.04 3.06 3.10 2jxzA17 PHE 16 HD2 0.12 -0.03 -0.03 -0.04 7.28 7.29 2jxzA17 PHE 16 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 2jxzA17 PHE 16 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 2jxzA17 HIS 17 H 0.30 0.49 -0.27 -0.55 8.41 8.39 2jxzA17 HIS 17 HA 0.09 -0.02 0.45 -0.75 4.63 4.39 2jxzA17 HIS 17 HB2 0.03 -0.06 0.11 -0.04 3.26 3.31 2jxzA17 HIS 17 HB3 0.06 0.11 0.26 -0.04 3.20 3.58 2jxzA17 HIS 17 HD2 0.02 0.11 0.11 -0.04 6.97 7.17 2jxzA17 HIS 17 HE1 0.05 -0.06 -0.02 -0.04 7.75 7.69 2jxzA17 LYS 18 H 0.03 0.53 -0.14 -0.55 8.42 8.28 2jxzA17 LYS 18 HA -0.28 0.11 0.42 -0.75 4.32 3.81 2jxzA17 LYS 18 HB2 -0.16 0.12 0.26 -0.04 1.87 2.05 2jxzA17 LYS 18 HB3 -0.25 -0.14 -0.14 -0.04 1.79 1.21 2jxzA17 LYS 18 HG2 -0.11 -0.08 -0.09 -0.04 1.46 1.13 2jxzA17 LYS 18 HG3 -0.01 0.07 0.08 -0.04 1.46 1.57 2jxzA17 LYS 18 HD2 -0.11 -0.07 -0.26 -0.04 1.69 1.21 2jxzA17 LYS 18 HD3 -0.01 0.12 -0.24 -0.04 1.68 1.51 2jxzA17 LYS 18 HE2 -0.00 -0.05 -0.11 -0.04 2.99 2.78 2jxzA17 LYS 18 HE3 -0.01 0.16 -0.36 -0.04 2.99 2.74 2jxzA17 PHE 19 H 0.06 0.72 -0.03 -0.55 8.34 8.54 2jxzA17 PHE 19 HA 0.06 0.06 0.17 -0.75 4.62 4.16 2jxzA17 PHE 19 HB2 0.13 0.07 0.08 -0.04 3.15 3.39 2jxzA17 PHE 19 HB3 0.07 -0.07 -0.00 -0.04 3.06 3.01 2jxzA17 PHE 19 HD2 0.14 0.00 -0.07 -0.04 7.28 7.31 2jxzA17 PHE 19 HE2 0.07 -0.00 0.02 -0.04 7.38 7.43 2jxzA17 PHE 19 HZ 0.05 -0.04 0.00 -0.04 7.32 7.29 2jxzA17 HIS 20 H 0.26 0.34 -0.56 -0.55 8.41 7.90 2jxzA17 HIS 20 HA 0.04 -0.02 0.45 -0.75 4.63 4.35 2jxzA17 HIS 20 HB2 0.05 -0.07 0.08 -0.04 3.26 3.29 2jxzA17 HIS 20 HB3 0.07 0.15 0.23 -0.04 3.20 3.60 2jxzA17 HIS 20 HD2 0.01 0.11 -0.03 -0.04 6.97 7.01 2jxzA17 HIS 20 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 2jxzA17 THR 21 H 0.05 0.54 -0.01 -0.55 8.28 8.31 2jxzA17 THR 21 HA -0.34 0.02 0.52 -0.75 4.39 3.83 2jxzA17 THR 21 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 2jxzA17 THR 21 HG23 -0.05 0.02 0.14 -0.04 1.22 1.29 2jxzA17 PHE 22 H 0.06 0.55 -0.23 -0.55 8.34 8.16 2jxzA17 PHE 22 HA -0.02 0.10 0.46 -0.75 4.62 4.41 2jxzA17 PHE 22 HB2 -0.05 -0.05 -0.15 -0.04 3.15 2.85 2jxzA17 PHE 22 HB3 -0.02 -0.21 -0.07 -0.04 3.06 2.72 2jxzA17 PHE 22 HD2 -0.02 -0.09 -0.14 -0.04 7.28 6.98 2jxzA17 PHE 22 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 2jxzA17 PHE 22 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 2jxzA17 PRO 23 HA 0.35 0.15 0.36 -0.51 4.44 4.78 2jxzA17 PRO 23 HB2 0.14 -0.01 0.03 -0.04 2.28 2.40 2jxzA17 PRO 23 HB3 0.13 0.08 0.14 -0.04 2.02 2.32 2jxzA17 PRO 23 HG2 0.13 -0.04 0.09 -0.04 2.03 2.17 2jxzA17 PRO 23 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 2jxzA17 PRO 23 HD2 0.29 0.07 0.20 -0.04 3.68 4.20 2jxzA17 PRO 23 HD3 0.10 0.25 0.14 -0.04 3.65 4.10 2jxzA17 GLN 24 H 0.13 0.13 -0.23 -0.55 8.47 7.95 2jxzA17 GLN 24 HA 0.06 0.15 0.65 -0.75 4.36 4.48 2jxzA17 GLN 24 HB2 -0.00 0.00 0.11 -0.04 2.15 2.22 2jxzA17 GLN 24 HB3 0.04 -0.02 0.01 -0.04 2.02 2.00 2jxzA17 GLN 24 HG2 -0.11 0.05 -0.15 -0.04 2.40 2.14 2jxzA17 GLN 24 HG3 -0.07 0.00 -0.01 -0.04 2.39 2.28 2jxzA17 GLN 24 HE21 -0.45 0.15 0.02 -0.04 6.97 6.65 2jxzA17 GLN 24 HE22 -1.13 -0.04 -0.03 -0.04 7.69 6.45 2jxzA17 THR 25 H 0.03 0.40 -0.29 -0.55 8.28 7.87 2jxzA17 THR 25 HA -0.09 0.11 0.46 -0.75 4.39 4.11 2jxzA17 THR 25 HB 0.02 0.11 0.07 -0.04 4.32 4.48 2jxzA17 THR 25 HG23 -0.01 0.06 -0.25 -0.04 1.22 0.98 2jxzA17 ASN 26 H -0.16 0.20 -0.57 -0.55 8.53 7.46 2jxzA17 ASN 26 HA -0.29 0.07 0.08 -0.75 4.76 3.86 2jxzA17 ASN 26 HB2 -0.82 0.10 0.00 -0.04 2.88 2.12 2jxzA17 ASN 26 HB3 -0.25 0.01 -0.02 -0.04 2.79 2.48 2jxzA17 ASN 26 HD21 -0.09 -0.01 -0.04 -0.04 7.03 6.85 2jxzA17 ASN 26 HD22 -0.12 -0.03 0.01 -0.04 7.74 7.56 2jxzA17 THR 27 H -0.08 0.12 -0.54 -0.55 8.28 7.23 2jxzA17 THR 27 HA -0.05 0.10 0.58 -0.75 4.39 4.26 2jxzA17 THR 27 HB -0.03 -0.02 0.04 -0.04 4.32 4.26 2jxzA17 THR 27 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 2jxzA17 GLY 28 H -0.06 0.57 -0.20 -0.55 8.43 8.19 2jxzA17 GLY 28 HA2 -0.02 0.13 0.75 -0.51 4.01 4.36 2jxzA17 GLY 28 HA3 -0.03 -0.12 0.30 -0.51 4.01 3.65 2jxzA17 VAL 29 H -0.02 0.02 0.13 -0.55 8.24 7.82 2jxzA17 VAL 29 HA 0.03 0.14 0.52 -0.75 4.13 4.06 2jxzA17 VAL 29 HB 0.05 0.18 -0.12 -0.04 2.12 2.19 2jxzA17 VAL 29 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2jxzA17 VAL 29 HG23 0.19 -0.00 -0.04 -0.04 0.95 1.05 2jxzA17 GLY 30 H 0.03 0.03 0.05 -0.55 8.43 7.99 2jxzA17 GLY 30 HA2 0.10 0.14 0.59 -0.51 4.01 4.33 2jxzA17 GLY 30 HA3 0.08 0.07 0.18 -0.51 4.01 3.83 2jxzA17 THR 31 H 0.07 0.22 0.16 -0.55 8.28 8.18 2jxzA17 THR 31 HA 0.05 0.21 0.71 -0.75 4.39 4.60 2jxzA17 THR 31 HB -0.00 0.10 -0.14 -0.04 4.32 4.23 2jxzA17 THR 31 HG23 -0.06 -0.05 -0.03 -0.04 1.22 1.04 2jxzA17 PRO 32 HA -1.26 0.11 0.30 -0.51 4.44 3.08 2jxzA17 PRO 32 HB2 -0.21 0.03 0.06 -0.04 2.28 2.12 2jxzA17 PRO 32 HB3 -0.34 0.05 0.07 -0.04 2.02 1.76 2jxzA17 PRO 32 HG2 -0.12 0.03 0.06 -0.04 2.03 1.96 2jxzA17 PRO 32 HG3 -0.04 0.05 0.06 -0.04 2.03 2.07 2jxzA17 PRO 32 HD2 -0.06 0.10 0.19 -0.04 3.68 3.87 2jxzA17 PRO 32 HD3 0.02 0.17 0.10 -0.04 3.65 3.90