============================================================================= 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 6.936 -4.490 4.303 -99.200 -91.000 HIS 17 0.900 -2.567 -7.916 7.825 -99.200 -91.000 PHE 19 1.000 5.020 -9.076 0.696 -99.200 -91.000 HIS 20 0.900 2.740 -11.183 10.900 -99.200 -91.000 PHE 22 1.000 -1.112 -18.303 4.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA5 CYS 1 HA 0.00 0.00 0.13 -0.75 4.58 3.96 2jxzA5 CYS 1 HB2 0.00 -0.04 -0.03 -0.04 2.97 2.87 2jxzA5 CYS 1 HB3 0.00 -0.04 0.03 -0.04 2.97 2.92 2jxzA5 GLY 2 H 0.00 0.09 0.07 -0.55 8.43 8.04 2jxzA5 GLY 2 HA2 0.00 0.10 0.42 -0.51 4.01 4.02 2jxzA5 GLY 2 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 2jxzA5 ASN 3 H 0.00 0.11 -0.12 -0.55 8.53 7.99 2jxzA5 ASN 3 HA 0.00 0.25 0.53 -0.75 4.76 4.79 2jxzA5 ASN 3 HB2 0.01 -0.27 -0.05 -0.04 2.88 2.53 2jxzA5 ASN 3 HB3 0.01 -0.06 0.13 -0.04 2.79 2.83 2jxzA5 ASN 3 HD21 0.00 -0.13 -0.16 -0.04 7.03 6.71 2jxzA5 ASN 3 HD22 0.00 0.10 -0.13 -0.04 7.74 7.67 2jxzA5 LEU 4 H 0.01 0.22 0.14 -0.55 8.37 8.19 2jxzA5 LEU 4 HA 0.01 0.18 0.52 -0.75 4.35 4.30 2jxzA5 LEU 4 HB2 0.01 0.08 0.17 -0.04 1.64 1.85 2jxzA5 LEU 4 HB3 0.01 -0.05 0.16 -0.04 1.64 1.72 2jxzA5 LEU 4 HG 0.01 0.05 0.06 -0.04 1.64 1.72 2jxzA5 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 2jxzA5 LEU 4 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2jxzA5 SER 5 H 0.01 0.13 -0.02 -0.55 8.46 8.03 2jxzA5 SER 5 HA 0.01 0.11 0.39 -0.75 4.49 4.25 2jxzA5 SER 5 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 2jxzA5 SER 5 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 2jxzA5 THR 6 H 0.01 0.00 -0.48 -0.55 8.28 7.26 2jxzA5 THR 6 HA 0.01 0.09 0.46 -0.75 4.39 4.21 2jxzA5 THR 6 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 2jxzA5 THR 6 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 2jxzA5 CYS 7 H 0.01 0.47 -0.11 -0.55 8.50 8.31 2jxzA5 CYS 7 HA 0.01 0.04 0.56 -0.75 4.58 4.44 2jxzA5 CYS 7 HB2 0.01 0.12 0.21 -0.04 2.97 3.28 2jxzA5 CYS 7 HB3 0.01 -0.01 0.08 -0.04 2.97 3.00 2jxzA5 MET 8 H 0.02 0.47 -0.13 -0.55 8.47 8.28 2jxzA5 MET 8 HA 0.02 0.06 0.49 -0.75 4.52 4.34 2jxzA5 MET 8 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 2jxzA5 MET 8 HB3 0.03 -0.00 0.05 -0.04 2.03 2.06 2jxzA5 MET 8 HG2 0.01 0.14 -0.02 -0.04 2.63 2.73 2jxzA5 MET 8 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.49 2jxzA5 MET 8 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2jxzA5 LEU 9 H 0.03 0.51 -0.11 -0.55 8.37 8.25 2jxzA5 LEU 9 HA 0.06 0.03 0.50 -0.75 4.35 4.19 2jxzA5 LEU 9 HB2 0.03 0.03 0.14 -0.04 1.64 1.79 2jxzA5 LEU 9 HB3 0.02 0.06 0.21 -0.04 1.64 1.89 2jxzA5 LEU 9 HG 0.04 -0.03 0.06 -0.04 1.64 1.68 2jxzA5 LEU 9 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 2jxzA5 LEU 9 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.71 2jxzA5 GLY 10 H 0.03 0.54 -0.13 -0.55 8.43 8.32 2jxzA5 GLY 10 HA2 0.03 0.01 0.47 -0.51 4.01 4.01 2jxzA5 GLY 10 HA3 0.02 0.10 0.36 -0.51 4.01 3.97 2jxzA5 THR 11 H 0.03 0.52 -0.16 -0.55 8.28 8.12 2jxzA5 THR 11 HA 0.03 0.04 0.47 -0.75 4.39 4.18 2jxzA5 THR 11 HB 0.02 0.06 0.20 -0.04 4.32 4.56 2jxzA5 THR 11 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 2jxzA5 LEU 12 H 0.06 0.58 -0.10 -0.55 8.37 8.36 2jxzA5 LEU 12 HA 0.07 0.03 0.50 -0.75 4.35 4.20 2jxzA5 LEU 12 HB2 0.10 0.02 0.15 -0.04 1.64 1.86 2jxzA5 LEU 12 HB3 0.12 0.09 0.25 -0.04 1.64 2.05 2jxzA5 LEU 12 HG 0.32 -0.04 0.03 -0.04 1.64 1.90 2jxzA5 LEU 12 HD13 0.17 -0.01 0.00 -0.04 0.93 1.05 2jxzA5 LEU 12 HD23 0.27 -0.00 -0.15 -0.04 0.89 0.97 2jxzA5 THR 13 H 0.12 0.57 -0.16 -0.55 8.28 8.27 2jxzA5 THR 13 HA 0.27 -0.00 0.41 -0.75 4.39 4.31 2jxzA5 THR 13 HB 0.07 0.11 0.20 -0.04 4.32 4.66 2jxzA5 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.20 2jxzA5 GLN 14 H 0.09 0.54 -0.15 -0.55 8.47 8.41 2jxzA5 GLN 14 HA 0.14 -0.01 0.52 -0.75 4.36 4.26 2jxzA5 GLN 14 HB2 0.04 0.04 0.16 -0.04 2.15 2.35 2jxzA5 GLN 14 HB3 0.05 0.14 0.23 -0.04 2.02 2.39 2jxzA5 GLN 14 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2jxzA5 GLN 14 HG3 0.09 0.04 -0.05 -0.04 2.39 2.42 2jxzA5 GLN 14 HE21 0.14 0.08 0.05 -0.04 6.97 7.19 2jxzA5 GLN 14 HE22 0.09 -0.03 0.03 -0.04 7.69 7.74 2jxzA5 ASP 15 H 0.06 0.43 -0.28 -0.55 8.40 8.06 2jxzA5 ASP 15 HA -0.17 0.04 0.44 -0.75 4.63 4.18 2jxzA5 ASP 15 HB2 -0.04 0.14 0.27 -0.04 2.71 3.04 2jxzA5 ASP 15 HB3 -0.17 -0.03 0.04 -0.04 2.70 2.50 2jxzA5 PHE 16 H 0.20 0.55 -0.07 -0.55 8.34 8.47 2jxzA5 PHE 16 HA 0.37 0.01 0.55 -0.75 4.62 4.80 2jxzA5 PHE 16 HB2 0.11 0.10 0.21 -0.04 3.15 3.53 2jxzA5 PHE 16 HB3 0.11 -0.03 0.02 -0.04 3.06 3.12 2jxzA5 PHE 16 HD2 0.11 0.05 -0.04 -0.04 7.28 7.35 2jxzA5 PHE 16 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 2jxzA5 PHE 16 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 2jxzA5 HIS 17 H 0.29 0.53 -0.15 -0.55 8.41 8.53 2jxzA5 HIS 17 HA 0.09 -0.02 0.47 -0.75 4.63 4.42 2jxzA5 HIS 17 HB2 0.02 -0.07 0.12 -0.04 3.26 3.30 2jxzA5 HIS 17 HB3 0.06 0.12 0.28 -0.04 3.20 3.61 2jxzA5 HIS 17 HD2 0.02 0.12 0.12 -0.04 6.97 7.19 2jxzA5 HIS 17 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.68 2jxzA5 LYS 18 H -0.02 0.56 -0.14 -0.55 8.42 8.27 2jxzA5 LYS 18 HA -0.29 0.14 0.44 -0.75 4.32 3.86 2jxzA5 LYS 18 HB2 -0.22 0.11 0.23 -0.04 1.87 1.95 2jxzA5 LYS 18 HB3 -0.26 -0.15 -0.12 -0.04 1.79 1.22 2jxzA5 LYS 18 HG2 -0.10 -0.17 -0.15 -0.04 1.46 1.00 2jxzA5 LYS 18 HG3 -0.06 0.02 0.10 -0.04 1.46 1.48 2jxzA5 LYS 18 HD2 0.01 0.06 -0.00 -0.04 1.69 1.71 2jxzA5 LYS 18 HD3 -0.02 -0.01 -0.30 -0.04 1.68 1.31 2jxzA5 LYS 18 HE2 -0.24 -0.12 -0.03 -0.04 2.99 2.56 2jxzA5 LYS 18 HE3 -0.11 -0.05 -0.32 -0.04 2.99 2.48 2jxzA5 PHE 19 H -0.05 0.64 -0.07 -0.55 8.34 8.30 2jxzA5 PHE 19 HA 0.01 0.06 0.16 -0.75 4.62 4.10 2jxzA5 PHE 19 HB2 0.04 0.07 0.14 -0.04 3.15 3.36 2jxzA5 PHE 19 HB3 0.04 -0.07 -0.00 -0.04 3.06 2.98 2jxzA5 PHE 19 HD2 -0.27 -0.01 -0.03 -0.04 7.28 6.92 2jxzA5 PHE 19 HE2 -0.21 -0.01 0.01 -0.04 7.38 7.13 2jxzA5 PHE 19 HZ -0.11 -0.05 0.00 -0.04 7.32 7.13 2jxzA5 HIS 20 H 0.27 0.39 -0.51 -0.55 8.41 8.02 2jxzA5 HIS 20 HA 0.08 -0.02 0.41 -0.75 4.63 4.35 2jxzA5 HIS 20 HB2 0.12 -0.08 0.07 -0.04 3.26 3.33 2jxzA5 HIS 20 HB3 0.10 0.15 0.22 -0.04 3.20 3.62 2jxzA5 HIS 20 HD2 0.01 0.14 -0.02 -0.04 6.97 7.05 2jxzA5 HIS 20 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 2jxzA5 THR 21 H 0.04 0.53 -0.03 -0.55 8.28 8.27 2jxzA5 THR 21 HA -0.36 0.03 0.58 -0.75 4.39 3.88 2jxzA5 THR 21 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 2jxzA5 THR 21 HG23 -0.05 0.02 0.15 -0.04 1.22 1.29 2jxzA5 PHE 22 H 0.05 0.55 -0.22 -0.55 8.34 8.17 2jxzA5 PHE 22 HA -0.02 0.10 0.51 -0.75 4.62 4.46 2jxzA5 PHE 22 HB2 -0.05 -0.04 -0.12 -0.04 3.15 2.90 2jxzA5 PHE 22 HB3 -0.03 -0.19 -0.08 -0.04 3.06 2.72 2jxzA5 PHE 22 HD2 -0.03 -0.09 -0.14 -0.04 7.28 6.98 2jxzA5 PHE 22 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.21 2jxzA5 PHE 22 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.20 2jxzA5 PRO 23 HA 0.32 0.15 0.36 -0.51 4.44 4.76 2jxzA5 PRO 23 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 2jxzA5 PRO 23 HB3 0.11 0.07 0.14 -0.04 2.02 2.30 2jxzA5 PRO 23 HG2 0.12 -0.03 0.07 -0.04 2.03 2.15 2jxzA5 PRO 23 HG3 0.09 0.05 0.08 -0.04 2.03 2.20 2jxzA5 PRO 23 HD2 0.26 0.07 0.20 -0.04 3.68 4.16 2jxzA5 PRO 23 HD3 0.10 0.25 0.14 -0.04 3.65 4.10 2jxzA5 GLN 24 H 0.12 0.11 -0.31 -0.55 8.47 7.85 2jxzA5 GLN 24 HA 0.05 0.16 0.70 -0.75 4.36 4.51 2jxzA5 GLN 24 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 2jxzA5 GLN 24 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 2jxzA5 GLN 24 HG2 -0.11 0.07 -0.16 -0.04 2.40 2.16 2jxzA5 GLN 24 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.27 2jxzA5 GLN 24 HE21 -0.42 0.39 -0.02 -0.04 6.97 6.88 2jxzA5 GLN 24 HE22 -0.97 -0.07 -0.07 -0.04 7.69 6.53 2jxzA5 THR 25 H 0.02 0.41 -0.21 -0.55 8.28 7.96 2jxzA5 THR 25 HA -0.11 0.14 0.43 -0.75 4.39 4.10 2jxzA5 THR 25 HB 0.00 0.07 0.05 -0.04 4.32 4.41 2jxzA5 THR 25 HG23 -0.01 0.06 -0.27 -0.04 1.22 0.96 2jxzA5 ASN 26 H -0.16 0.19 -0.56 -0.55 8.53 7.46 2jxzA5 ASN 26 HA -0.23 0.08 -0.03 -0.75 4.76 3.82 2jxzA5 ASN 26 HB2 -0.31 0.03 -0.01 -0.04 2.88 2.55 2jxzA5 ASN 26 HB3 -0.38 0.01 0.05 -0.04 2.79 2.43 2jxzA5 ASN 26 HD21 -0.95 -0.07 0.06 -0.04 7.03 6.02 2jxzA5 ASN 26 HD22 -1.75 0.28 0.13 -0.04 7.74 6.36 2jxzA5 THR 27 H -0.09 0.13 -0.58 -0.55 8.28 7.20 2jxzA5 THR 27 HA -0.06 0.08 0.60 -0.75 4.39 4.25 2jxzA5 THR 27 HB -0.05 -0.01 0.05 -0.04 4.32 4.27 2jxzA5 THR 27 HG23 -0.05 -0.00 -0.11 -0.04 1.22 1.02 2jxzA5 GLY 28 H -0.07 0.55 -0.14 -0.55 8.43 8.22 2jxzA5 GLY 28 HA2 -0.03 0.13 0.71 -0.51 4.01 4.32 2jxzA5 GLY 28 HA3 -0.03 -0.12 0.29 -0.51 4.01 3.64 2jxzA5 VAL 29 H -0.02 0.00 0.11 -0.55 8.24 7.79 2jxzA5 VAL 29 HA 0.02 0.18 0.72 -0.75 4.13 4.29 2jxzA5 VAL 29 HB 0.05 0.11 -0.28 -0.04 2.12 1.96 2jxzA5 VAL 29 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2jxzA5 VAL 29 HG23 0.19 0.00 -0.07 -0.04 0.95 1.03 2jxzA5 GLY 30 H 0.03 0.02 0.03 -0.55 8.43 7.96 2jxzA5 GLY 30 HA2 0.13 0.13 0.57 -0.51 4.01 4.33 2jxzA5 GLY 30 HA3 0.08 0.07 0.19 -0.51 4.01 3.85 2jxzA5 THR 31 H 0.06 0.24 0.14 -0.55 8.28 8.17 2jxzA5 THR 31 HA 0.03 0.19 0.69 -0.75 4.39 4.54 2jxzA5 THR 31 HB -0.05 -0.10 0.01 -0.04 4.32 4.14 2jxzA5 THR 31 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.00 2jxzA5 PRO 32 HA -1.38 0.10 0.12 -0.51 4.44 2.77 2jxzA5 PRO 32 HB2 -0.23 0.03 0.07 -0.04 2.28 2.11 2jxzA5 PRO 32 HB3 -0.39 0.05 0.05 -0.04 2.02 1.70 2jxzA5 PRO 32 HG2 -0.12 0.03 0.06 -0.04 2.03 1.95 2jxzA5 PRO 32 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2jxzA5 PRO 32 HD2 -0.08 0.10 0.18 -0.04 3.68 3.84 2jxzA5 PRO 32 HD3 -0.01 0.17 0.11 -0.04 3.65 3.88