============================================================================= 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 7.116 -4.427 4.101 -99.200 -91.000 HIS 17 0.900 -2.154 -7.915 8.134 -99.200 -91.000 PHE 19 1.000 5.051 -9.802 0.566 -99.200 -91.000 HIS 20 0.900 2.650 -11.068 10.932 -99.200 -91.000 PHE 22 1.000 -1.007 -18.111 2.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxzA11 CYS 1 HA 0.00 0.01 0.12 -0.75 4.58 3.96 2jxzA11 CYS 1 HB2 0.01 -0.08 -0.04 -0.04 2.97 2.80 2jxzA11 CYS 1 HB3 0.00 -0.01 0.02 -0.04 2.97 2.94 2jxzA11 GLY 2 H 0.00 0.08 0.07 -0.55 8.43 8.04 2jxzA11 GLY 2 HA2 0.00 0.10 0.41 -0.51 4.01 4.01 2jxzA11 GLY 2 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 2jxzA11 ASN 3 H 0.00 0.11 -0.08 -0.55 8.53 8.02 2jxzA11 ASN 3 HA 0.00 0.23 0.37 -0.75 4.76 4.61 2jxzA11 ASN 3 HB2 0.00 -0.08 0.14 -0.04 2.88 2.90 2jxzA11 ASN 3 HB3 0.00 0.27 0.01 -0.04 2.79 3.03 2jxzA11 ASN 3 HD21 0.00 0.16 -0.27 -0.04 7.03 6.88 2jxzA11 ASN 3 HD22 0.00 0.03 -0.08 -0.04 7.74 7.64 2jxzA11 LEU 4 H 0.00 0.25 0.13 -0.55 8.37 8.21 2jxzA11 LEU 4 HA 0.01 0.15 0.38 -0.75 4.35 4.14 2jxzA11 LEU 4 HB2 0.00 0.07 0.17 -0.04 1.64 1.85 2jxzA11 LEU 4 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 2jxzA11 LEU 4 HG 0.01 0.05 0.05 -0.04 1.64 1.70 2jxzA11 LEU 4 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2jxzA11 LEU 4 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2jxzA11 SER 5 H 0.01 0.14 -0.06 -0.55 8.46 8.00 2jxzA11 SER 5 HA 0.01 0.11 0.35 -0.75 4.49 4.20 2jxzA11 SER 5 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2jxzA11 SER 5 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 2jxzA11 THR 6 H 0.01 0.07 -0.43 -0.55 8.28 7.38 2jxzA11 THR 6 HA 0.01 0.09 0.54 -0.75 4.39 4.28 2jxzA11 THR 6 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 2jxzA11 THR 6 HG23 0.01 0.02 0.01 -0.04 1.22 1.21 2jxzA11 CYS 7 H 0.01 0.51 -0.01 -0.55 8.50 8.46 2jxzA11 CYS 7 HA 0.01 0.04 0.58 -0.75 4.58 4.46 2jxzA11 CYS 7 HB2 0.01 0.13 0.19 -0.04 2.97 3.26 2jxzA11 CYS 7 HB3 0.01 -0.01 0.06 -0.04 2.97 2.99 2jxzA11 MET 8 H 0.02 0.47 -0.14 -0.55 8.47 8.27 2jxzA11 MET 8 HA 0.02 0.06 0.49 -0.75 4.52 4.34 2jxzA11 MET 8 HB2 0.02 0.07 0.16 -0.04 2.15 2.37 2jxzA11 MET 8 HB3 0.02 -0.00 0.05 -0.04 2.03 2.06 2jxzA11 MET 8 HG2 0.01 0.14 -0.01 -0.04 2.63 2.74 2jxzA11 MET 8 HG3 0.01 -0.02 -0.02 -0.04 2.56 2.49 2jxzA11 MET 8 HE3 0.01 0.00 0.01 -0.04 2.10 2.09 2jxzA11 LEU 9 H 0.03 0.46 -0.12 -0.55 8.37 8.19 2jxzA11 LEU 9 HA 0.05 0.03 0.50 -0.75 4.35 4.19 2jxzA11 LEU 9 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 2jxzA11 LEU 9 HB3 0.02 0.05 0.23 -0.04 1.64 1.91 2jxzA11 LEU 9 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 2jxzA11 LEU 9 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2jxzA11 LEU 9 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 2jxzA11 GLY 10 H 0.03 0.56 -0.14 -0.55 8.43 8.33 2jxzA11 GLY 10 HA2 0.03 0.02 0.46 -0.51 4.01 4.01 2jxzA11 GLY 10 HA3 0.02 0.10 0.35 -0.51 4.01 3.97 2jxzA11 THR 11 H 0.03 0.52 -0.17 -0.55 8.28 8.11 2jxzA11 THR 11 HA 0.03 0.03 0.48 -0.75 4.39 4.17 2jxzA11 THR 11 HB 0.02 0.07 0.20 -0.04 4.32 4.57 2jxzA11 THR 11 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2jxzA11 LEU 12 H 0.06 0.60 -0.09 -0.55 8.37 8.39 2jxzA11 LEU 12 HA 0.07 0.03 0.51 -0.75 4.35 4.20 2jxzA11 LEU 12 HB2 0.09 0.02 0.15 -0.04 1.64 1.86 2jxzA11 LEU 12 HB3 0.11 0.09 0.25 -0.04 1.64 2.05 2jxzA11 LEU 12 HG 0.31 -0.04 0.03 -0.04 1.64 1.90 2jxzA11 LEU 12 HD13 0.16 -0.01 0.01 -0.04 0.93 1.05 2jxzA11 LEU 12 HD23 0.25 -0.00 -0.14 -0.04 0.89 0.97 2jxzA11 THR 13 H 0.12 0.57 -0.17 -0.55 8.28 8.25 2jxzA11 THR 13 HA 0.27 0.00 0.40 -0.75 4.39 4.31 2jxzA11 THR 13 HB 0.07 0.11 0.20 -0.04 4.32 4.66 2jxzA11 THR 13 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 2jxzA11 GLN 14 H 0.09 0.53 -0.16 -0.55 8.47 8.39 2jxzA11 GLN 14 HA 0.16 -0.00 0.50 -0.75 4.36 4.26 2jxzA11 GLN 14 HB2 0.05 0.05 0.16 -0.04 2.15 2.36 2jxzA11 GLN 14 HB3 0.06 0.15 0.21 -0.04 2.02 2.39 2jxzA11 GLN 14 HG2 0.05 -0.02 0.02 -0.04 2.40 2.41 2jxzA11 GLN 14 HG3 0.10 -0.01 -0.07 -0.04 2.39 2.37 2jxzA11 GLN 14 HE21 0.14 -0.01 0.02 -0.04 6.97 7.08 2jxzA11 GLN 14 HE22 0.12 0.01 0.03 -0.04 7.69 7.80 2jxzA11 ASP 15 H 0.08 0.42 -0.33 -0.55 8.40 8.03 2jxzA11 ASP 15 HA -0.08 0.05 0.53 -0.75 4.63 4.37 2jxzA11 ASP 15 HB2 -0.03 0.15 0.20 -0.04 2.71 2.98 2jxzA11 ASP 15 HB3 -0.12 0.04 0.13 -0.04 2.70 2.72 2jxzA11 PHE 16 H 0.20 0.58 0.02 -0.55 8.34 8.59 2jxzA11 PHE 16 HA 0.29 0.03 0.52 -0.75 4.62 4.71 2jxzA11 PHE 16 HB2 0.10 0.09 0.21 -0.04 3.15 3.50 2jxzA11 PHE 16 HB3 0.10 -0.02 0.02 -0.04 3.06 3.11 2jxzA11 PHE 16 HD2 0.08 0.05 -0.04 -0.04 7.28 7.33 2jxzA11 PHE 16 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2jxzA11 PHE 16 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 2jxzA11 HIS 17 H 0.30 0.51 -0.25 -0.55 8.41 8.43 2jxzA11 HIS 17 HA 0.14 0.02 0.47 -0.75 4.63 4.50 2jxzA11 HIS 17 HB2 0.05 -0.03 0.10 -0.04 3.26 3.34 2jxzA11 HIS 17 HB3 0.08 0.09 0.24 -0.04 3.20 3.57 2jxzA11 HIS 17 HD2 0.04 0.10 0.05 -0.04 6.97 7.12 2jxzA11 HIS 17 HE1 0.09 0.18 0.03 -0.04 7.75 8.01 2jxzA11 LYS 18 H 0.02 0.60 -0.14 -0.55 8.42 8.35 2jxzA11 LYS 18 HA -0.26 -0.10 0.25 -0.75 4.32 3.46 2jxzA11 LYS 18 HB2 -0.16 0.11 0.26 -0.04 1.87 2.04 2jxzA11 LYS 18 HB3 -0.26 0.11 -0.15 -0.04 1.79 1.45 2jxzA11 LYS 18 HG2 -0.07 -0.21 -0.02 -0.04 1.46 1.13 2jxzA11 LYS 18 HG3 0.03 0.02 0.06 -0.04 1.46 1.52 2jxzA11 LYS 18 HD2 0.01 -0.11 -0.02 -0.04 1.69 1.53 2jxzA11 LYS 18 HD3 -0.03 -0.00 -0.18 -0.04 1.68 1.43 2jxzA11 LYS 18 HE2 -0.11 0.04 0.17 -0.04 2.99 3.05 2jxzA11 LYS 18 HE3 -0.07 -0.10 0.04 -0.04 2.99 2.81 2jxzA11 PHE 19 H 0.02 0.61 -0.19 -0.55 8.34 8.23 2jxzA11 PHE 19 HA -0.01 0.06 0.30 -0.75 4.62 4.22 2jxzA11 PHE 19 HB2 0.03 0.08 0.12 -0.04 3.15 3.33 2jxzA11 PHE 19 HB3 0.04 -0.05 -0.02 -0.04 3.06 2.98 2jxzA11 PHE 19 HD2 -0.19 0.02 -0.02 -0.04 7.28 7.04 2jxzA11 PHE 19 HE2 -0.16 0.01 -0.02 -0.04 7.38 7.16 2jxzA11 PHE 19 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 2jxzA11 HIS 20 H 0.27 0.37 -0.43 -0.55 8.41 8.07 2jxzA11 HIS 20 HA 0.11 0.01 0.44 -0.75 4.63 4.43 2jxzA11 HIS 20 HB2 0.12 -0.07 0.06 -0.04 3.26 3.34 2jxzA11 HIS 20 HB3 0.11 0.10 0.23 -0.04 3.20 3.60 2jxzA11 HIS 20 HD2 0.05 0.10 -0.07 -0.04 6.97 7.00 2jxzA11 HIS 20 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.67 2jxzA11 THR 21 H 0.01 0.59 -0.12 -0.55 8.28 8.21 2jxzA11 THR 21 HA -0.22 0.03 0.40 -0.75 4.39 3.85 2jxzA11 THR 21 HB -0.02 -0.02 -0.06 -0.04 4.32 4.18 2jxzA11 THR 21 HG23 -0.16 -0.01 -0.23 -0.04 1.22 0.78 2jxzA11 PHE 22 H 0.09 0.41 -0.42 -0.55 8.34 7.87 2jxzA11 PHE 22 HA -0.04 0.10 0.58 -0.75 4.62 4.51 2jxzA11 PHE 22 HB2 -0.06 0.22 -0.34 -0.04 3.15 2.94 2jxzA11 PHE 22 HB3 -0.07 -0.19 -0.04 -0.04 3.06 2.72 2jxzA11 PHE 22 HD2 -0.03 0.04 -0.00 -0.04 7.28 7.25 2jxzA11 PHE 22 HE2 -0.02 -0.02 0.04 -0.04 7.38 7.35 2jxzA11 PHE 22 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 2jxzA11 PRO 23 HA 0.32 0.11 0.35 -0.51 4.44 4.70 2jxzA11 PRO 23 HB2 0.11 -0.04 0.00 -0.04 2.28 2.32 2jxzA11 PRO 23 HB3 0.14 0.14 0.12 -0.04 2.02 2.38 2jxzA11 PRO 23 HG2 0.13 -0.08 0.09 -0.04 2.03 2.14 2jxzA11 PRO 23 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 2jxzA11 PRO 23 HD2 0.21 0.05 0.13 -0.04 3.68 4.03 2jxzA11 PRO 23 HD3 0.10 0.33 -0.05 -0.04 3.65 3.99 2jxzA11 GLN 24 H 0.21 0.11 -0.11 -0.55 8.47 8.13 2jxzA11 GLN 24 HA 0.03 0.09 0.46 -0.75 4.36 4.19 2jxzA11 GLN 24 HB2 0.10 0.00 0.08 -0.04 2.15 2.30 2jxzA11 GLN 24 HB3 0.16 -0.02 0.09 -0.04 2.02 2.21 2jxzA11 GLN 24 HG2 -0.00 0.01 0.01 -0.04 2.40 2.38 2jxzA11 GLN 24 HG3 0.06 -0.02 -0.00 -0.04 2.39 2.39 2jxzA11 GLN 24 HE21 -0.06 -0.00 -0.11 -0.04 6.97 6.76 2jxzA11 GLN 24 HE22 -0.11 -0.01 -0.12 -0.04 7.69 7.41 2jxzA11 THR 25 H -0.68 0.03 -0.14 -0.55 8.28 6.94 2jxzA11 THR 25 HA -0.34 0.13 0.53 -0.75 4.39 3.96 2jxzA11 THR 25 HB -2.50 -0.02 0.08 -0.04 4.32 1.84 2jxzA11 THR 25 HG23 -0.47 -0.05 -0.04 -0.04 1.22 0.62 2jxzA11 ASN 26 H -0.33 0.45 -0.05 -0.55 8.53 8.06 2jxzA11 ASN 26 HA -0.39 0.13 0.03 -0.75 4.76 3.78 2jxzA11 ASN 26 HB2 -0.65 0.06 -0.15 -0.04 2.88 2.10 2jxzA11 ASN 26 HB3 -0.36 0.14 -0.14 -0.04 2.79 2.39 2jxzA11 ASN 26 HD21 -2.50 0.03 -0.03 -0.04 7.03 4.49 2jxzA11 ASN 26 HD22 -1.18 -0.06 0.05 -0.04 7.74 6.50 2jxzA11 THR 27 H -0.25 0.11 -0.37 -0.55 8.28 7.23 2jxzA11 THR 27 HA -0.08 -0.04 0.35 -0.75 4.39 3.88 2jxzA11 THR 27 HB -0.11 0.02 -0.01 -0.04 4.32 4.18 2jxzA11 THR 27 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.05 2jxzA11 GLY 28 H 0.02 0.13 -0.07 -0.55 8.43 7.97 2jxzA11 GLY 28 HA2 0.11 0.01 0.41 -0.51 4.01 4.04 2jxzA11 GLY 28 HA3 0.27 0.28 0.46 -0.51 4.01 4.51 2jxzA11 VAL 29 H 0.06 0.17 0.10 -0.55 8.24 8.03 2jxzA11 VAL 29 HA 0.12 0.07 0.14 -0.75 4.13 3.69 2jxzA11 VAL 29 HB 0.09 -0.02 0.14 -0.04 2.12 2.29 2jxzA11 VAL 29 HG13 0.06 0.00 -0.07 -0.04 0.97 0.93 2jxzA11 VAL 29 HG23 0.23 0.02 0.05 -0.04 0.95 1.21 2jxzA11 GLY 30 H 0.05 0.00 -0.43 -0.55 8.43 7.51 2jxzA11 GLY 30 HA2 0.07 0.15 0.59 -0.51 4.01 4.31 2jxzA11 GLY 30 HA3 0.05 -0.04 0.35 -0.51 4.01 3.86 2jxzA11 THR 31 H -0.01 0.61 0.08 -0.55 8.28 8.41 2jxzA11 THR 31 HA -0.09 0.14 0.55 -0.75 4.39 4.24 2jxzA11 THR 31 HB -0.05 0.12 -0.06 -0.04 4.32 4.29 2jxzA11 THR 31 HG23 -0.04 -0.05 -0.10 -0.04 1.22 0.99 2jxzA11 PRO 32 HA -1.02 0.15 0.62 -0.51 4.44 3.67 2jxzA11 PRO 32 HB2 -0.34 -0.07 0.13 -0.04 2.28 1.96 2jxzA11 PRO 32 HB3 -0.23 0.22 0.17 -0.04 2.02 2.14 2jxzA11 PRO 32 HG2 -0.21 -0.03 0.11 -0.04 2.03 1.86 2jxzA11 PRO 32 HG3 -0.15 0.03 0.10 -0.04 2.03 1.98 2jxzA11 PRO 32 HD2 -0.15 0.04 0.22 -0.04 3.68 3.75 2jxzA11 PRO 32 HD3 -0.15 0.19 0.16 -0.04 3.65 3.81