============================================================================= 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 6.719 -3.532 3.947 -99.200 -91.000 HIS 17 0.900 -1.963 -7.786 8.477 -99.200 -91.000 PHE 19 1.000 4.962 -10.018 0.430 -99.200 -91.000 HIS 20 0.900 2.946 -11.021 10.844 -99.200 -91.000 PHE 22 1.000 -1.427 -18.269 3.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA10 CYS 1 HA -0.01 -0.01 0.15 -0.75 4.58 3.96 2jxzA10 CYS 1 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.91 2jxzA10 CYS 1 HB3 -0.01 -0.14 0.05 -0.04 2.97 2.83 2jxzA10 GLY 2 H -0.01 0.08 0.08 -0.55 8.43 8.04 2jxzA10 GLY 2 HA2 -0.00 0.10 0.44 -0.51 4.01 4.04 2jxzA10 GLY 2 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.81 2jxzA10 ASN 3 H -0.01 0.11 -0.10 -0.55 8.53 8.00 2jxzA10 ASN 3 HA -0.00 0.23 0.36 -0.75 4.76 4.59 2jxzA10 ASN 3 HB2 -0.00 -0.08 0.15 -0.04 2.88 2.90 2jxzA10 ASN 3 HB3 -0.00 0.25 0.00 -0.04 2.79 2.99 2jxzA10 ASN 3 HD21 -0.00 0.13 -0.22 -0.04 7.03 6.89 2jxzA10 ASN 3 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 2jxzA10 LEU 4 H -0.00 0.24 0.13 -0.55 8.37 8.19 2jxzA10 LEU 4 HA -0.01 0.16 0.36 -0.75 4.35 4.11 2jxzA10 LEU 4 HB2 -0.00 0.08 0.16 -0.04 1.64 1.84 2jxzA10 LEU 4 HB3 -0.00 -0.05 0.17 -0.04 1.64 1.71 2jxzA10 LEU 4 HG -0.00 0.06 0.02 -0.04 1.64 1.67 2jxzA10 LEU 4 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2jxzA10 LEU 4 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2jxzA10 SER 5 H -0.01 0.14 -0.05 -0.55 8.46 7.99 2jxzA10 SER 5 HA -0.01 0.11 0.33 -0.75 4.49 4.17 2jxzA10 SER 5 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2jxzA10 SER 5 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 2jxzA10 THR 6 H -0.01 0.07 -0.37 -0.55 8.28 7.43 2jxzA10 THR 6 HA -0.01 0.10 0.53 -0.75 4.39 4.25 2jxzA10 THR 6 HB -0.01 0.01 0.12 -0.04 4.32 4.40 2jxzA10 THR 6 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 2jxzA10 CYS 7 H -0.01 0.49 -0.05 -0.55 8.50 8.38 2jxzA10 CYS 7 HA -0.02 0.03 0.57 -0.75 4.58 4.41 2jxzA10 CYS 7 HB2 -0.01 0.09 0.16 -0.04 2.97 3.17 2jxzA10 CYS 7 HB3 -0.01 0.02 0.04 -0.04 2.97 2.97 2jxzA10 MET 8 H -0.02 0.49 -0.12 -0.55 8.47 8.28 2jxzA10 MET 8 HA -0.03 0.06 0.53 -0.75 4.52 4.32 2jxzA10 MET 8 HB2 -0.02 0.06 0.17 -0.04 2.15 2.33 2jxzA10 MET 8 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.00 2jxzA10 MET 8 HG2 -0.01 0.15 -0.00 -0.04 2.63 2.72 2jxzA10 MET 8 HG3 -0.01 -0.03 -0.03 -0.04 2.56 2.45 2jxzA10 MET 8 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2jxzA10 LEU 9 H -0.03 0.48 -0.10 -0.55 8.37 8.17 2jxzA10 LEU 9 HA -0.06 0.03 0.50 -0.75 4.35 4.06 2jxzA10 LEU 9 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 2jxzA10 LEU 9 HB3 -0.02 0.07 0.24 -0.04 1.64 1.89 2jxzA10 LEU 9 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 2jxzA10 LEU 9 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2jxzA10 LEU 9 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 2jxzA10 GLY 10 H -0.03 0.55 -0.14 -0.55 8.43 8.27 2jxzA10 GLY 10 HA2 -0.03 0.02 0.45 -0.51 4.01 3.94 2jxzA10 GLY 10 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 2jxzA10 THR 11 H -0.04 0.50 -0.19 -0.55 8.28 8.00 2jxzA10 THR 11 HA -0.02 0.02 0.50 -0.75 4.39 4.13 2jxzA10 THR 11 HB -0.04 0.08 0.21 -0.04 4.32 4.53 2jxzA10 THR 11 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 2jxzA10 LEU 12 H -0.10 0.61 -0.07 -0.55 8.37 8.26 2jxzA10 LEU 12 HA -0.26 0.02 0.49 -0.75 4.35 3.85 2jxzA10 LEU 12 HB2 -0.19 0.01 0.15 -0.04 1.64 1.56 2jxzA10 LEU 12 HB3 -0.19 0.09 0.26 -0.04 1.64 1.76 2jxzA10 LEU 12 HG -0.98 -0.04 0.03 -0.04 1.64 0.60 2jxzA10 LEU 12 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 2jxzA10 LEU 12 HD23 -0.37 -0.00 -0.14 -0.04 0.89 0.33 2jxzA10 THR 13 H -0.14 0.55 -0.20 -0.55 8.28 7.95 2jxzA10 THR 13 HA -0.00 0.01 0.44 -0.75 4.39 4.09 2jxzA10 THR 13 HB -0.02 0.11 0.19 -0.04 4.32 4.57 2jxzA10 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 2jxzA10 GLN 14 H -0.02 0.53 -0.14 -0.55 8.47 8.29 2jxzA10 GLN 14 HA 0.13 0.00 0.51 -0.75 4.36 4.25 2jxzA10 GLN 14 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 2jxzA10 GLN 14 HB3 0.02 0.13 0.22 -0.04 2.02 2.35 2jxzA10 GLN 14 HG2 0.04 -0.01 0.02 -0.04 2.40 2.40 2jxzA10 GLN 14 HG3 0.10 -0.02 -0.08 -0.04 2.39 2.35 2jxzA10 GLN 14 HE21 0.14 -0.01 0.01 -0.04 6.97 7.07 2jxzA10 GLN 14 HE22 0.15 0.00 0.02 -0.04 7.69 7.83 2jxzA10 ASP 15 H -0.01 0.49 -0.24 -0.55 8.40 8.09 2jxzA10 ASP 15 HA 0.06 0.03 0.51 -0.75 4.63 4.48 2jxzA10 ASP 15 HB2 -0.01 0.13 0.16 -0.04 2.71 2.94 2jxzA10 ASP 15 HB3 0.01 0.06 0.16 -0.04 2.70 2.89 2jxzA10 PHE 16 H 0.12 0.63 0.00 -0.55 8.34 8.54 2jxzA10 PHE 16 HA 0.26 0.02 0.51 -0.75 4.62 4.66 2jxzA10 PHE 16 HB2 0.10 0.11 0.22 -0.04 3.15 3.53 2jxzA10 PHE 16 HB3 0.09 -0.04 0.04 -0.04 3.06 3.11 2jxzA10 PHE 16 HD2 0.10 -0.03 -0.03 -0.04 7.28 7.28 2jxzA10 PHE 16 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.32 2jxzA10 PHE 16 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2jxzA10 HIS 17 H 0.32 0.44 -0.32 -0.55 8.41 8.31 2jxzA10 HIS 17 HA 0.15 0.02 0.49 -0.75 4.63 4.53 2jxzA10 HIS 17 HB2 0.06 -0.02 0.11 -0.04 3.26 3.37 2jxzA10 HIS 17 HB3 0.09 0.09 0.26 -0.04 3.20 3.60 2jxzA10 HIS 17 HD2 0.05 0.09 0.06 -0.04 6.97 7.12 2jxzA10 HIS 17 HE1 0.08 0.05 0.02 -0.04 7.75 7.85 2jxzA10 LYS 18 H 0.11 0.62 -0.07 -0.55 8.42 8.53 2jxzA10 LYS 18 HA -0.18 -0.05 0.32 -0.75 4.32 3.65 2jxzA10 LYS 18 HB2 -0.00 0.15 0.24 -0.04 1.87 2.21 2jxzA10 LYS 18 HB3 -0.09 -0.04 -0.16 -0.04 1.79 1.46 2jxzA10 LYS 18 HG2 -0.01 -0.20 -0.04 -0.04 1.46 1.18 2jxzA10 LYS 18 HG3 0.10 0.07 0.07 -0.04 1.46 1.66 2jxzA10 LYS 18 HD2 0.04 -0.08 -0.04 -0.04 1.69 1.57 2jxzA10 LYS 18 HD3 0.04 0.02 -0.18 -0.04 1.68 1.52 2jxzA10 LYS 18 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.81 2jxzA10 LYS 18 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 2jxzA10 PHE 19 H 0.22 0.62 -0.19 -0.55 8.34 8.44 2jxzA10 PHE 19 HA 0.05 0.05 0.37 -0.75 4.62 4.34 2jxzA10 PHE 19 HB2 0.14 0.09 0.16 -0.04 3.15 3.50 2jxzA10 PHE 19 HB3 0.06 -0.03 -0.04 -0.04 3.06 3.00 2jxzA10 PHE 19 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 2jxzA10 PHE 19 HE2 0.06 0.01 -0.03 -0.04 7.38 7.37 2jxzA10 PHE 19 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.25 2jxzA10 HIS 20 H 0.29 0.36 -0.36 -0.55 8.41 8.15 2jxzA10 HIS 20 HA 0.08 0.00 0.41 -0.75 4.63 4.36 2jxzA10 HIS 20 HB2 0.07 -0.06 0.10 -0.04 3.26 3.33 2jxzA10 HIS 20 HB3 0.10 0.09 0.27 -0.04 3.20 3.62 2jxzA10 HIS 20 HD2 0.03 0.11 -0.01 -0.04 6.97 7.05 2jxzA10 HIS 20 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.69 2jxzA10 THR 21 H 0.02 0.55 -0.10 -0.55 8.28 8.20 2jxzA10 THR 21 HA -0.21 0.06 0.57 -0.75 4.39 4.06 2jxzA10 THR 21 HB -0.06 -0.01 0.06 -0.04 4.32 4.28 2jxzA10 THR 21 HG23 -0.18 0.05 -0.06 -0.04 1.22 0.99 2jxzA10 PHE 22 H 0.11 0.40 -0.36 -0.55 8.34 7.94 2jxzA10 PHE 22 HA -0.04 0.14 0.65 -0.75 4.62 4.61 2jxzA10 PHE 22 HB2 -0.06 0.15 -0.31 -0.04 3.15 2.90 2jxzA10 PHE 22 HB3 -0.06 -0.23 0.04 -0.04 3.06 2.78 2jxzA10 PHE 22 HD2 -0.04 0.11 0.01 -0.04 7.28 7.32 2jxzA10 PHE 22 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 2jxzA10 PHE 22 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jxzA10 PRO 23 HA 0.25 0.19 0.28 -0.51 4.44 4.65 2jxzA10 PRO 23 HB2 0.04 -0.03 0.00 -0.04 2.28 2.26 2jxzA10 PRO 23 HB3 0.07 0.14 0.11 -0.04 2.02 2.30 2jxzA10 PRO 23 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.00 2jxzA10 PRO 23 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 2jxzA10 PRO 23 HD2 0.11 0.05 0.12 -0.04 3.68 3.92 2jxzA10 PRO 23 HD3 0.08 0.31 -0.05 -0.04 3.65 3.95 2jxzA10 GLN 24 H -0.18 0.13 -0.07 -0.55 8.47 7.79 2jxzA10 GLN 24 HA -0.03 0.14 0.50 -0.75 4.36 4.21 2jxzA10 GLN 24 HB2 -0.10 0.02 0.12 -0.04 2.15 2.14 2jxzA10 GLN 24 HB3 -0.11 -0.01 0.06 -0.04 2.02 1.92 2jxzA10 GLN 24 HG2 -0.31 0.03 -0.20 -0.04 2.40 1.89 2jxzA10 GLN 24 HG3 -0.20 -0.00 -0.02 -0.04 2.39 2.13 2jxzA10 GLN 24 HE21 -1.13 0.03 -0.17 -0.04 6.97 5.66 2jxzA10 GLN 24 HE22 -3.59 0.01 -0.08 -0.04 7.69 3.99 2jxzA10 THR 25 H -0.23 0.16 -0.38 -0.55 8.28 7.28 2jxzA10 THR 25 HA -0.13 0.16 0.77 -0.75 4.39 4.44 2jxzA10 THR 25 HB -0.55 -0.04 -0.03 -0.04 4.32 3.67 2jxzA10 THR 25 HG23 0.04 -0.03 -0.09 -0.04 1.22 1.10 2jxzA10 ASN 26 H -0.13 0.47 0.13 -0.55 8.53 8.46 2jxzA10 ASN 26 HA -0.28 0.11 0.05 -0.75 4.76 3.89 2jxzA10 ASN 26 HB2 -1.18 0.03 -0.13 -0.04 2.88 1.56 2jxzA10 ASN 26 HB3 -0.45 0.13 -0.00 -0.04 2.79 2.43 2jxzA10 ASN 26 HD21 -0.54 0.01 0.01 -0.04 7.03 6.47 2jxzA10 ASN 26 HD22 -0.38 -0.06 0.03 -0.04 7.74 7.29 2jxzA10 THR 27 H 0.07 0.12 -0.33 -0.55 8.28 7.58 2jxzA10 THR 27 HA -0.00 -0.05 0.23 -0.75 4.39 3.82 2jxzA10 THR 27 HB 0.01 0.02 -0.02 -0.04 4.32 4.30 2jxzA10 THR 27 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.09 2jxzA10 GLY 28 H 0.01 0.11 -0.05 -0.55 8.43 7.95 2jxzA10 GLY 28 HA2 -0.07 0.02 0.35 -0.51 4.01 3.80 2jxzA10 GLY 28 HA3 -0.12 0.17 0.55 -0.51 4.01 4.10 2jxzA10 VAL 29 H -0.04 0.15 0.11 -0.55 8.24 7.92 2jxzA10 VAL 29 HA -0.05 0.08 0.16 -0.75 4.13 3.57 2jxzA10 VAL 29 HB 0.03 -0.04 0.13 -0.04 2.12 2.21 2jxzA10 VAL 29 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 2jxzA10 VAL 29 HG23 0.21 0.02 0.05 -0.04 0.95 1.18 2jxzA10 GLY 30 H -0.12 0.02 -0.56 -0.55 8.43 7.23 2jxzA10 GLY 30 HA2 -0.04 0.18 0.76 -0.51 4.01 4.39 2jxzA10 GLY 30 HA3 -0.06 -0.03 0.25 -0.51 4.01 3.66 2jxzA10 THR 31 H -0.20 0.26 -0.07 -0.55 8.28 7.72 2jxzA10 THR 31 HA -0.52 0.14 0.39 -0.75 4.39 3.65 2jxzA10 THR 31 HB -0.10 -0.02 0.12 -0.04 4.32 4.28 2jxzA10 THR 31 HG23 0.03 -0.02 0.09 -0.04 1.22 1.28 2jxzA10 PRO 32 HA -0.22 0.10 0.19 -0.51 4.44 4.00 2jxzA10 PRO 32 HB2 -0.33 0.03 0.06 -0.04 2.28 2.00 2jxzA10 PRO 32 HB3 -0.15 0.01 0.04 -0.04 2.02 1.88 2jxzA10 PRO 32 HG2 -0.37 0.06 0.09 -0.04 2.03 1.76 2jxzA10 PRO 32 HG3 -0.27 -0.02 -0.07 -0.04 2.03 1.63 2jxzA10 PRO 32 HD2 -2.07 0.14 0.12 -0.04 3.68 1.83 2jxzA10 PRO 32 HD3 -0.54 0.01 -0.19 -0.04 3.65 2.88