============================================================================= 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 7.078 -4.490 3.872 -99.200 -91.000 HIS 17 0.900 -2.231 -7.768 8.016 -99.200 -91.000 PHE 19 1.000 3.861 -10.015 -0.128 -99.200 -91.000 HIS 20 0.900 3.583 -11.488 10.632 -99.200 -91.000 PHE 22 1.000 -2.918 -17.909 3.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA20 CYS 1 HA 0.00 -0.07 0.08 -0.75 4.58 3.84 2jxzA20 CYS 1 HB2 0.00 0.06 0.02 -0.04 2.97 3.00 2jxzA20 CYS 1 HB3 0.00 0.06 -0.04 -0.04 2.97 2.95 2jxzA20 GLY 2 H 0.00 -0.08 0.13 -0.55 8.43 7.93 2jxzA20 GLY 2 HA2 0.00 0.12 0.40 -0.51 4.01 4.02 2jxzA20 GLY 2 HA3 0.00 0.07 0.35 -0.51 4.01 3.93 2jxzA20 ASN 3 H 0.00 0.08 0.26 -0.55 8.53 8.32 2jxzA20 ASN 3 HA 0.00 0.22 0.54 -0.75 4.76 4.77 2jxzA20 ASN 3 HB2 0.00 -0.06 0.16 -0.04 2.88 2.94 2jxzA20 ASN 3 HB3 0.00 0.23 -0.01 -0.04 2.79 2.98 2jxzA20 ASN 3 HD21 0.00 0.13 -0.18 -0.04 7.03 6.94 2jxzA20 ASN 3 HD22 0.00 0.06 -0.05 -0.04 7.74 7.71 2jxzA20 LEU 4 H 0.00 0.26 0.17 -0.55 8.37 8.26 2jxzA20 LEU 4 HA 0.01 0.12 0.37 -0.75 4.35 4.10 2jxzA20 LEU 4 HB2 0.01 0.07 0.18 -0.04 1.64 1.85 2jxzA20 LEU 4 HB3 0.01 -0.03 0.19 -0.04 1.64 1.76 2jxzA20 LEU 4 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2jxzA20 LEU 4 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2jxzA20 LEU 4 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 2jxzA20 SER 5 H 0.01 0.13 -0.05 -0.55 8.46 8.00 2jxzA20 SER 5 HA 0.01 0.11 0.34 -0.75 4.49 4.20 2jxzA20 SER 5 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2jxzA20 SER 5 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 2jxzA20 THR 6 H 0.01 0.06 -0.33 -0.55 8.28 7.46 2jxzA20 THR 6 HA 0.01 0.12 0.53 -0.75 4.39 4.29 2jxzA20 THR 6 HB 0.01 -0.12 0.19 -0.04 4.32 4.35 2jxzA20 THR 6 HG23 0.01 0.05 -0.05 -0.04 1.22 1.19 2jxzA20 CYS 7 H 0.01 0.48 0.04 -0.55 8.50 8.47 2jxzA20 CYS 7 HA 0.01 0.08 0.57 -0.75 4.58 4.49 2jxzA20 CYS 7 HB2 0.01 0.06 0.20 -0.04 2.97 3.20 2jxzA20 CYS 7 HB3 0.01 0.02 0.03 -0.04 2.97 2.99 2jxzA20 MET 8 H 0.02 0.52 -0.09 -0.55 8.47 8.37 2jxzA20 MET 8 HA 0.02 0.06 0.51 -0.75 4.52 4.36 2jxzA20 MET 8 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 2jxzA20 MET 8 HB3 0.02 0.00 0.05 -0.04 2.03 2.06 2jxzA20 MET 8 HG2 0.01 0.14 0.01 -0.04 2.63 2.75 2jxzA20 MET 8 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.49 2jxzA20 MET 8 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2jxzA20 LEU 9 H 0.03 0.44 -0.11 -0.55 8.37 8.17 2jxzA20 LEU 9 HA 0.05 0.03 0.51 -0.75 4.35 4.19 2jxzA20 LEU 9 HB2 0.03 0.03 0.17 -0.04 1.64 1.83 2jxzA20 LEU 9 HB3 0.02 0.06 0.24 -0.04 1.64 1.92 2jxzA20 LEU 9 HG 0.04 -0.03 0.07 -0.04 1.64 1.69 2jxzA20 LEU 9 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2jxzA20 LEU 9 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2jxzA20 GLY 10 H 0.03 0.53 -0.13 -0.55 8.43 8.30 2jxzA20 GLY 10 HA2 0.03 0.03 0.47 -0.51 4.01 4.03 2jxzA20 GLY 10 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 2jxzA20 THR 11 H 0.03 0.49 -0.15 -0.55 8.28 8.10 2jxzA20 THR 11 HA 0.03 0.05 0.50 -0.75 4.39 4.21 2jxzA20 THR 11 HB 0.03 0.06 0.21 -0.04 4.32 4.57 2jxzA20 THR 11 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2jxzA20 LEU 12 H 0.06 0.57 -0.10 -0.55 8.37 8.35 2jxzA20 LEU 12 HA 0.06 0.03 0.52 -0.75 4.35 4.20 2jxzA20 LEU 12 HB2 0.08 0.00 0.15 -0.04 1.64 1.83 2jxzA20 LEU 12 HB3 0.11 0.09 0.25 -0.04 1.64 2.04 2jxzA20 LEU 12 HG 0.25 -0.04 0.04 -0.04 1.64 1.85 2jxzA20 LEU 12 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 2jxzA20 LEU 12 HD23 0.28 -0.00 -0.15 -0.04 0.89 0.98 2jxzA20 THR 13 H 0.11 0.55 -0.16 -0.55 8.28 8.23 2jxzA20 THR 13 HA 0.26 0.00 0.45 -0.75 4.39 4.35 2jxzA20 THR 13 HB 0.06 0.12 0.21 -0.04 4.32 4.67 2jxzA20 THR 13 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 2jxzA20 GLN 14 H 0.08 0.52 -0.14 -0.55 8.47 8.39 2jxzA20 GLN 14 HA 0.09 -0.01 0.52 -0.75 4.36 4.21 2jxzA20 GLN 14 HB2 0.01 0.02 0.18 -0.04 2.15 2.32 2jxzA20 GLN 14 HB3 0.04 0.10 0.24 -0.04 2.02 2.36 2jxzA20 GLN 14 HG2 0.01 -0.10 0.08 -0.04 2.40 2.35 2jxzA20 GLN 14 HG3 0.08 0.21 0.06 -0.04 2.39 2.70 2jxzA20 GLN 14 HE21 0.08 0.59 0.13 -0.04 6.97 7.73 2jxzA20 GLN 14 HE22 -0.30 -0.11 0.03 -0.04 7.69 7.27 2jxzA20 ASP 15 H 0.09 0.40 -0.23 -0.55 8.40 8.11 2jxzA20 ASP 15 HA -0.00 0.09 0.45 -0.75 4.63 4.42 2jxzA20 ASP 15 HB2 0.01 0.09 0.18 -0.04 2.71 2.95 2jxzA20 ASP 15 HB3 -0.06 0.10 0.24 -0.04 2.70 2.94 2jxzA20 PHE 16 H 0.19 0.56 -0.07 -0.55 8.34 8.47 2jxzA20 PHE 16 HA 0.23 0.02 0.46 -0.75 4.62 4.58 2jxzA20 PHE 16 HB2 0.09 0.10 0.22 -0.04 3.15 3.52 2jxzA20 PHE 16 HB3 0.08 -0.03 0.02 -0.04 3.06 3.09 2jxzA20 PHE 16 HD2 0.07 0.05 -0.03 -0.04 7.28 7.33 2jxzA20 PHE 16 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.30 2jxzA20 PHE 16 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 2jxzA20 HIS 17 H 0.32 0.55 -0.13 -0.55 8.41 8.61 2jxzA20 HIS 17 HA 0.12 -0.03 0.47 -0.75 4.63 4.44 2jxzA20 HIS 17 HB2 0.06 -0.08 0.13 -0.04 3.26 3.34 2jxzA20 HIS 17 HB3 0.08 0.10 0.29 -0.04 3.20 3.63 2jxzA20 HIS 17 HD2 0.02 0.30 0.14 -0.04 6.97 7.39 2jxzA20 HIS 17 HE1 0.03 -0.06 0.00 -0.04 7.75 7.68 2jxzA20 LYS 18 H 0.13 0.56 -0.24 -0.55 8.42 8.32 2jxzA20 LYS 18 HA -0.31 0.08 0.21 -0.75 4.32 3.55 2jxzA20 LYS 18 HB2 0.05 0.14 -0.08 -0.04 1.87 1.95 2jxzA20 LYS 18 HB3 -0.11 0.10 0.14 -0.04 1.79 1.89 2jxzA20 LYS 18 HG2 -0.14 -0.14 -0.81 -0.04 1.46 0.33 2jxzA20 LYS 18 HG3 -0.12 0.08 -0.64 -0.04 1.46 0.74 2jxzA20 LYS 18 HD2 -0.52 0.03 -0.63 -0.04 1.69 0.53 2jxzA20 LYS 18 HD3 -0.35 0.06 -0.22 -0.04 1.68 1.13 2jxzA20 LYS 18 HE2 -0.72 0.19 0.05 -0.04 2.99 2.47 2jxzA20 LYS 18 HE3 -1.82 -0.07 -0.03 -0.04 2.99 1.02 2jxzA20 PHE 19 H 0.07 0.58 -0.05 -0.55 8.34 8.38 2jxzA20 PHE 19 HA 0.02 0.21 0.44 -0.75 4.62 4.53 2jxzA20 PHE 19 HB2 0.01 0.03 0.13 -0.04 3.15 3.29 2jxzA20 PHE 19 HB3 0.03 -0.08 0.08 -0.04 3.06 3.05 2jxzA20 PHE 19 HD2 -0.11 0.08 0.04 -0.04 7.28 7.25 2jxzA20 PHE 19 HE2 -0.07 -0.07 0.03 -0.04 7.38 7.23 2jxzA20 PHE 19 HZ -0.04 -0.09 0.01 -0.04 7.32 7.16 2jxzA20 HIS 20 H 0.23 0.24 -0.59 -0.55 8.41 7.74 2jxzA20 HIS 20 HA 0.09 0.02 0.72 -0.75 4.63 4.71 2jxzA20 HIS 20 HB2 0.11 -0.08 0.08 -0.04 3.26 3.33 2jxzA20 HIS 20 HB3 0.08 0.15 0.22 -0.04 3.20 3.61 2jxzA20 HIS 20 HD2 -0.00 0.09 -0.02 -0.04 6.97 6.99 2jxzA20 HIS 20 HE1 0.04 -0.06 -0.02 -0.04 7.75 7.66 2jxzA20 THR 21 H 0.00 0.58 0.12 -0.55 8.28 8.43 2jxzA20 THR 21 HA -0.18 0.02 0.44 -0.75 4.39 3.91 2jxzA20 THR 21 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 2jxzA20 THR 21 HG23 -0.24 -0.01 0.04 -0.04 1.22 0.97 2jxzA20 PHE 22 H 0.06 0.56 -0.17 -0.55 8.34 8.24 2jxzA20 PHE 22 HA -0.06 0.05 0.38 -0.75 4.62 4.24 2jxzA20 PHE 22 HB2 -0.09 0.01 -0.34 -0.04 3.15 2.69 2jxzA20 PHE 22 HB3 -0.09 -0.13 -0.27 -0.04 3.06 2.54 2jxzA20 PHE 22 HD2 -0.05 0.11 0.03 -0.04 7.28 7.33 2jxzA20 PHE 22 HE2 -0.03 -0.03 0.04 -0.04 7.38 7.32 2jxzA20 PHE 22 HZ -0.02 -0.03 0.04 -0.04 7.32 7.27 2jxzA20 PRO 23 HA 0.02 0.18 0.54 -0.51 4.44 4.68 2jxzA20 PRO 23 HB2 -0.07 -0.09 0.07 -0.04 2.28 2.15 2jxzA20 PRO 23 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 2jxzA20 PRO 23 HG2 -0.35 -0.01 0.10 -0.04 2.03 1.72 2jxzA20 PRO 23 HG3 -0.28 0.08 0.07 -0.04 2.03 1.86 2jxzA20 PRO 23 HD2 -0.80 -0.02 0.16 -0.04 3.68 2.99 2jxzA20 PRO 23 HD3 -0.89 0.17 0.15 -0.04 3.65 3.04 2jxzA20 GLN 24 H 0.01 -0.09 -0.01 -0.55 8.47 7.83 2jxzA20 GLN 24 HA -0.31 0.20 0.37 -0.75 4.36 3.86 2jxzA20 GLN 24 HB2 0.02 0.19 -0.14 -0.04 2.15 2.18 2jxzA20 GLN 24 HB3 0.01 -0.11 -0.17 -0.04 2.02 1.71 2jxzA20 GLN 24 HG2 0.02 -0.02 -0.08 -0.04 2.40 2.28 2jxzA20 GLN 24 HG3 -0.02 -0.03 -0.27 -0.04 2.39 2.03 2jxzA20 GLN 24 HE21 -0.04 0.06 -0.10 -0.04 6.97 6.85 2jxzA20 GLN 24 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.53 2jxzA20 THR 25 H 0.11 -0.04 0.09 -0.55 8.28 7.90 2jxzA20 THR 25 HA 0.03 0.02 0.04 -0.75 4.39 3.72 2jxzA20 THR 25 HB 0.18 0.12 0.19 -0.04 4.32 4.78 2jxzA20 THR 25 HG23 0.05 0.00 -0.07 -0.04 1.22 1.15 2jxzA20 ASN 26 H 0.02 0.57 0.11 -0.55 8.53 8.68 2jxzA20 ASN 26 HA -0.02 0.08 0.53 -0.75 4.76 4.59 2jxzA20 ASN 26 HB2 -0.05 0.01 -0.05 -0.04 2.88 2.75 2jxzA20 ASN 26 HB3 -0.09 0.01 -0.22 -0.04 2.79 2.45 2jxzA20 ASN 26 HD21 -0.09 0.54 0.12 -0.04 7.03 7.56 2jxzA20 ASN 26 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.63 2jxzA20 THR 27 H -0.03 0.53 0.16 -0.55 8.28 8.39 2jxzA20 THR 27 HA -0.11 0.27 0.05 -0.75 4.39 3.84 2jxzA20 THR 27 HB -0.04 0.09 0.13 -0.04 4.32 4.45 2jxzA20 THR 27 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 2jxzA20 GLY 28 H -0.03 0.13 -0.08 -0.55 8.43 7.90 2jxzA20 GLY 28 HA2 -0.00 0.06 0.57 -0.51 4.01 4.12 2jxzA20 GLY 28 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2jxzA20 VAL 29 H -0.01 0.26 0.18 -0.55 8.24 8.13 2jxzA20 VAL 29 HA 0.22 0.20 0.71 -0.75 4.13 4.50 2jxzA20 VAL 29 HB 0.09 -0.02 0.05 -0.04 2.12 2.20 2jxzA20 VAL 29 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.90 2jxzA20 VAL 29 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.86 2jxzA20 GLY 30 H -0.06 0.53 -0.03 -0.55 8.43 8.33 2jxzA20 GLY 30 HA2 -0.03 0.08 -0.29 -0.51 4.01 3.26 2jxzA20 GLY 30 HA3 -0.01 0.23 0.17 -0.51 4.01 3.89 2jxzA20 THR 31 H -0.23 0.30 -0.76 -0.55 8.28 7.04 2jxzA20 THR 31 HA -1.57 0.08 0.25 -0.75 4.39 2.40 2jxzA20 THR 31 HB -0.36 -0.02 -0.03 -0.04 4.32 3.87 2jxzA20 THR 31 HG23 -0.32 0.04 -0.04 -0.04 1.22 0.86 2jxzA20 PRO 32 HA -0.12 0.10 0.05 -0.51 4.44 3.97 2jxzA20 PRO 32 HB2 -0.04 0.03 0.08 -0.04 2.28 2.31 2jxzA20 PRO 32 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 2jxzA20 PRO 32 HG2 -0.11 0.04 0.08 -0.04 2.03 1.99 2jxzA20 PRO 32 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 2jxzA20 PRO 32 HD2 -0.50 0.12 0.13 -0.04 3.68 3.39 2jxzA20 PRO 32 HD3 -1.11 0.13 0.19 -0.04 3.65 2.82