============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 7 1.000 -8.455 -1.438 2.959 -99.200 -91.000 PHE 18 1.000 -2.518 3.913 -0.193 -99.200 -91.000 HIS 23 0.900 -7.458 2.970 -4.394 -99.200 -91.000 HIS 27 0.900 2.112 2.813 -0.798 -99.200 -91.000 HIS 29 0.900 4.475 -4.883 -8.325 -99.200 -91.000 HIS 31 0.900 6.391 0.897 -0.444 -99.200 -91.000 PHE 37 1.000 12.647 -3.702 -1.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA7 MET 1 HA 0.01 -0.09 0.21 -0.75 4.52 3.90 1bhiA7 MET 1 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 1bhiA7 MET 1 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.96 1bhiA7 MET 1 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 1bhiA7 MET 1 HG3 0.01 0.16 -0.22 -0.04 2.56 2.46 1bhiA7 MET 1 HE3 0.00 0.00 0.03 -0.04 2.10 2.10 1bhiA7 SER 2 H 0.01 0.07 0.09 -0.55 8.46 8.09 1bhiA7 SER 2 HA 0.03 0.06 0.49 -0.75 4.49 4.31 1bhiA7 SER 2 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1bhiA7 SER 2 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 1bhiA7 ASP 3 H 0.06 0.16 0.16 -0.55 8.40 8.23 1bhiA7 ASP 3 HA 0.02 0.08 0.59 -0.75 4.63 4.57 1bhiA7 ASP 3 HB2 0.10 0.05 0.16 -0.04 2.71 2.98 1bhiA7 ASP 3 HB3 0.20 0.01 0.27 -0.04 2.70 3.14 1bhiA7 ASP 4 H 0.02 0.49 0.06 -0.55 8.40 8.42 1bhiA7 ASP 4 HA 0.05 0.08 0.37 -0.75 4.63 4.37 1bhiA7 ASP 4 HB2 0.00 0.00 0.03 -0.04 2.71 2.71 1bhiA7 ASP 4 HB3 0.01 -0.01 0.05 -0.04 2.70 2.72 1bhiA7 LYS 5 H -0.05 -0.03 -0.29 -0.55 8.42 7.50 1bhiA7 LYS 5 HA -0.07 0.06 0.35 -0.75 4.32 3.90 1bhiA7 LYS 5 HB2 -0.11 -0.03 0.06 -0.04 1.87 1.75 1bhiA7 LYS 5 HB3 -0.25 -0.04 0.01 -0.04 1.79 1.46 1bhiA7 LYS 5 HG2 -0.14 0.10 -0.05 -0.04 1.46 1.32 1bhiA7 LYS 5 HG3 -0.14 -0.04 -0.03 -0.04 1.46 1.20 1bhiA7 LYS 5 HD2 -0.56 -0.01 -0.76 -0.04 1.69 0.32 1bhiA7 LYS 5 HD3 -0.27 0.01 -0.15 -0.04 1.68 1.23 1bhiA7 LYS 5 HE2 -0.39 -0.02 -0.09 -0.04 2.99 2.46 1bhiA7 LYS 5 HE3 -0.28 -0.01 -0.06 -0.04 2.99 2.60 1bhiA7 PRO 6 HA 0.10 0.12 0.45 -0.51 4.44 4.61 1bhiA7 PRO 6 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 1bhiA7 PRO 6 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1bhiA7 PRO 6 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 1bhiA7 PRO 6 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1bhiA7 PRO 6 HD2 -0.05 0.02 0.21 -0.04 3.68 3.82 1bhiA7 PRO 6 HD3 -0.02 0.23 0.25 -0.04 3.65 4.06 1bhiA7 PHE 7 H 0.44 0.55 0.26 -0.55 8.34 9.04 1bhiA7 PHE 7 HA 0.07 0.10 0.50 -0.75 4.62 4.53 1bhiA7 PHE 7 HB2 0.18 -0.06 0.10 -0.04 3.15 3.33 1bhiA7 PHE 7 HB3 0.12 -0.04 -0.03 -0.04 3.06 3.07 1bhiA7 PHE 7 HD2 0.04 0.07 -0.12 -0.04 7.28 7.22 1bhiA7 PHE 7 HE2 0.00 0.13 -0.06 -0.04 7.38 7.42 1bhiA7 PHE 7 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 1bhiA7 LEU 8 H 0.07 0.35 0.15 -0.55 8.37 8.40 1bhiA7 LEU 8 HA 0.12 0.17 0.62 -0.75 4.35 4.50 1bhiA7 LEU 8 HB2 0.04 0.00 0.13 -0.04 1.64 1.77 1bhiA7 LEU 8 HB3 0.05 0.02 -0.13 -0.04 1.64 1.55 1bhiA7 LEU 8 HG 0.04 -0.09 -0.29 -0.04 1.64 1.26 1bhiA7 LEU 8 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1bhiA7 LEU 8 HD23 0.01 0.01 -0.17 -0.04 0.89 0.71 1bhiA7 CYS 9 H 0.24 0.70 0.17 -0.55 8.50 9.06 1bhiA7 CYS 9 HA 0.20 0.03 0.46 -0.75 4.58 4.52 1bhiA7 CYS 9 HB2 0.49 -0.03 0.03 -0.04 2.97 3.42 1bhiA7 CYS 9 HB3 0.43 -0.09 0.15 -0.04 2.97 3.42 1bhiA7 THR 10 H 0.10 0.27 0.22 -0.55 8.28 8.31 1bhiA7 THR 10 HA 0.05 0.03 0.42 -0.75 4.39 4.13 1bhiA7 THR 10 HB 0.04 -0.04 0.17 -0.04 4.32 4.45 1bhiA7 THR 10 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1bhiA7 ALA 11 H 0.03 0.33 0.39 -0.55 8.40 8.60 1bhiA7 ALA 11 HA -0.02 0.05 0.58 -0.75 4.34 4.20 1bhiA7 ALA 11 HB3 -0.13 -0.02 -0.08 -0.04 1.41 1.15 1bhiA7 PRO 12 HA 0.00 0.11 0.46 -0.51 4.44 4.50 1bhiA7 PRO 12 HB2 0.01 0.04 0.10 -0.04 2.28 2.38 1bhiA7 PRO 12 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1bhiA7 PRO 12 HG2 -0.00 -0.01 0.14 -0.04 2.03 2.11 1bhiA7 PRO 12 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1bhiA7 PRO 12 HD2 -0.08 0.14 0.20 -0.04 3.68 3.90 1bhiA7 PRO 12 HD3 -0.01 0.16 0.19 -0.04 3.65 3.94 1bhiA7 GLY 13 H -0.02 0.15 0.05 -0.55 8.43 8.05 1bhiA7 GLY 13 HA2 0.01 0.16 0.59 -0.51 4.01 4.25 1bhiA7 GLY 13 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 1bhiA7 CYS 14 H -0.01 0.33 -0.94 -0.55 8.50 7.33 1bhiA7 CYS 14 HA 0.06 0.03 0.45 -0.75 4.58 4.37 1bhiA7 CYS 14 HB2 0.02 0.15 -0.20 -0.04 2.97 2.90 1bhiA7 CYS 14 HB3 -0.17 -0.02 -0.14 -0.04 2.97 2.60 1bhiA7 GLY 15 H 0.09 0.10 -0.02 -0.55 8.43 8.05 1bhiA7 GLY 15 HA2 0.09 0.40 0.57 -0.51 4.01 4.56 1bhiA7 GLY 15 HA3 0.04 0.01 0.32 -0.51 4.01 3.87 1bhiA7 GLN 16 H 0.20 0.15 0.06 -0.55 8.47 8.34 1bhiA7 GLN 16 HA -0.14 0.10 0.60 -0.75 4.36 4.17 1bhiA7 GLN 16 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1bhiA7 GLN 16 HB3 -0.32 0.01 0.03 -0.04 2.02 1.69 1bhiA7 GLN 16 HG2 -1.14 0.14 0.00 -0.04 2.40 1.35 1bhiA7 GLN 16 HG3 -0.31 -0.01 0.12 -0.04 2.39 2.15 1bhiA7 GLN 16 HE21 -0.29 0.03 0.03 -0.04 6.97 6.70 1bhiA7 GLN 16 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 1bhiA7 ARG 17 H -0.44 0.15 0.21 -0.55 8.46 7.83 1bhiA7 ARG 17 HA -0.05 0.32 0.87 -0.75 4.34 4.73 1bhiA7 ARG 17 HB2 -0.07 0.05 -0.10 -0.04 1.90 1.74 1bhiA7 ARG 17 HB3 -0.16 -0.03 0.04 -0.04 1.80 1.61 1bhiA7 ARG 17 HG2 0.06 -0.02 -0.15 -0.04 1.67 1.52 1bhiA7 ARG 17 HG3 0.00 0.00 -0.13 -0.04 1.67 1.51 1bhiA7 ARG 17 HD2 -0.03 -0.01 -0.13 -0.04 3.22 3.01 1bhiA7 ARG 17 HD3 -0.07 -0.05 -0.56 -0.04 3.22 2.50 1bhiA7 PHE 18 H 0.23 0.48 0.23 -0.55 8.34 8.73 1bhiA7 PHE 18 HA 0.06 0.15 0.75 -0.75 4.62 4.82 1bhiA7 PHE 18 HB2 0.01 0.14 0.06 -0.04 3.15 3.31 1bhiA7 PHE 18 HB3 0.10 -0.18 0.16 -0.04 3.06 3.10 1bhiA7 PHE 18 HD2 0.03 0.09 -0.09 -0.04 7.28 7.28 1bhiA7 PHE 18 HE2 -0.24 0.03 -0.14 -0.04 7.38 6.99 1bhiA7 PHE 18 HZ -0.98 0.00 -0.09 -0.04 7.32 6.21 1bhiA7 THR 19 H 0.25 0.12 0.20 -0.55 8.28 8.29 1bhiA7 THR 19 HA 0.25 0.25 0.75 -0.75 4.39 4.88 1bhiA7 THR 19 HB 0.11 0.01 0.07 -0.04 4.32 4.46 1bhiA7 THR 19 HG23 0.11 -0.02 -0.03 -0.04 1.22 1.23 1bhiA7 ASN 20 H -0.20 0.03 0.03 -0.55 8.53 7.84 1bhiA7 ASN 20 HA -0.85 0.32 0.84 -0.75 4.76 4.31 1bhiA7 ASN 20 HB2 -1.07 -0.14 0.07 -0.04 2.88 1.70 1bhiA7 ASN 20 HB3 -0.54 -0.11 0.18 -0.04 2.79 2.27 1bhiA7 ASN 20 HD21 -0.50 -0.07 -0.01 -0.04 7.03 6.42 1bhiA7 ASN 20 HD22 -0.02 0.09 -0.04 -0.04 7.74 7.74 1bhiA7 GLU 21 H -0.73 0.25 0.18 -0.55 8.60 7.75 1bhiA7 GLU 21 HA -0.40 0.18 0.58 -0.75 4.29 3.91 1bhiA7 GLU 21 HB2 -0.10 0.06 0.13 -0.04 2.09 2.14 1bhiA7 GLU 21 HB3 -0.12 0.03 0.00 -0.04 1.99 1.87 1bhiA7 GLU 21 HG2 0.26 0.04 0.03 -0.04 2.34 2.63 1bhiA7 GLU 21 HG3 0.14 0.06 0.01 -0.04 2.34 2.52 1bhiA7 ASP 22 H -0.43 0.07 -0.07 -0.55 8.40 7.43 1bhiA7 ASP 22 HA -0.14 0.14 0.41 -0.75 4.63 4.29 1bhiA7 ASP 22 HB2 -0.17 0.07 0.11 -0.04 2.71 2.68 1bhiA7 ASP 22 HB3 -0.43 -0.07 0.11 -0.04 2.70 2.26 1bhiA7 HIS 23 H -0.62 0.07 -0.21 -0.55 8.41 7.09 1bhiA7 HIS 23 HA -0.22 0.11 0.40 -0.75 4.63 4.17 1bhiA7 HIS 23 HB2 -0.27 0.05 0.02 -0.04 3.26 3.02 1bhiA7 HIS 23 HB3 -0.17 0.09 0.06 -0.04 3.20 3.13 1bhiA7 HIS 23 HD2 0.07 -0.10 0.10 -0.04 6.97 6.99 1bhiA7 HIS 23 HE1 -0.04 0.06 -0.01 -0.04 7.75 7.71 1bhiA7 LEU 24 H -0.35 0.10 -0.49 -0.55 8.37 7.09 1bhiA7 LEU 24 HA -0.55 0.09 0.40 -0.75 4.35 3.53 1bhiA7 LEU 24 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 1bhiA7 LEU 24 HB3 -0.05 0.09 0.05 -0.04 1.64 1.69 1bhiA7 LEU 24 HG 0.11 -0.04 -0.02 -0.04 1.64 1.65 1bhiA7 LEU 24 HD13 0.35 0.01 -0.19 -0.04 0.93 1.06 1bhiA7 LEU 24 HD23 0.22 0.00 -0.13 -0.04 0.89 0.94 1bhiA7 ALA 25 H -0.14 0.42 -0.28 -0.55 8.40 7.85 1bhiA7 ALA 25 HA -0.02 0.04 0.38 -0.75 4.34 4.00 1bhiA7 ALA 25 HB3 -0.05 0.05 0.14 -0.04 1.41 1.50 1bhiA7 VAL 26 H -0.06 0.42 -0.03 -0.55 8.24 8.02 1bhiA7 VAL 26 HA 0.04 0.04 0.37 -0.75 4.13 3.83 1bhiA7 VAL 26 HB -0.02 0.01 0.02 -0.04 2.12 2.10 1bhiA7 VAL 26 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1bhiA7 VAL 26 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 1bhiA7 HIS 27 H -0.08 0.33 -0.43 -0.55 8.41 7.69 1bhiA7 HIS 27 HA -0.17 0.03 0.39 -0.75 4.63 4.13 1bhiA7 HIS 27 HB2 -0.38 0.06 0.10 -0.04 3.26 3.00 1bhiA7 HIS 27 HB3 -0.30 0.08 0.16 -0.04 3.20 3.10 1bhiA7 HIS 27 HD2 0.26 0.03 -0.11 -0.04 6.97 7.10 1bhiA7 HIS 27 HE1 0.22 -0.01 -0.01 -0.04 7.75 7.91 1bhiA7 LYS 28 H 0.01 0.66 -0.12 -0.55 8.42 8.42 1bhiA7 LYS 28 HA 0.10 0.02 0.44 -0.75 4.32 4.13 1bhiA7 LYS 28 HB2 0.04 0.12 0.21 -0.04 1.87 2.21 1bhiA7 LYS 28 HB3 0.07 -0.06 0.01 -0.04 1.79 1.77 1bhiA7 LYS 28 HG2 0.15 -0.02 0.01 -0.04 1.46 1.56 1bhiA7 LYS 28 HG3 0.14 0.11 0.06 -0.04 1.46 1.73 1bhiA7 LYS 28 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 1bhiA7 LYS 28 HD3 0.11 -0.04 -0.05 -0.04 1.68 1.67 1bhiA7 LYS 28 HE2 0.05 -0.02 -0.41 -0.04 2.99 2.56 1bhiA7 LYS 28 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 1bhiA7 HIS 29 H 0.06 0.58 -0.17 -0.55 8.41 8.34 1bhiA7 HIS 29 HA -0.03 0.06 0.31 -0.75 4.63 4.22 1bhiA7 HIS 29 HB2 -0.04 -0.01 0.06 -0.04 3.26 3.24 1bhiA7 HIS 29 HB3 -0.06 0.09 0.09 -0.04 3.20 3.27 1bhiA7 HIS 29 HD2 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1bhiA7 HIS 29 HE1 0.00 -0.21 0.12 -0.04 7.75 7.61 1bhiA7 LYS 30 H -0.18 0.43 -0.36 -0.55 8.42 7.76 1bhiA7 LYS 30 HA -0.30 -0.04 0.34 -0.75 4.32 3.57 1bhiA7 LYS 30 HB2 -0.23 0.02 0.14 -0.04 1.87 1.75 1bhiA7 LYS 30 HB3 -0.55 0.14 0.10 -0.04 1.79 1.44 1bhiA7 LYS 30 HG2 -0.25 0.06 -0.02 -0.04 1.46 1.20 1bhiA7 LYS 30 HG3 -0.19 -0.06 0.06 -0.04 1.46 1.24 1bhiA7 LYS 30 HD2 -0.11 -0.05 -0.00 -0.04 1.69 1.49 1bhiA7 LYS 30 HD3 -0.19 -0.00 -0.01 -0.04 1.68 1.44 1bhiA7 LYS 30 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.85 1bhiA7 LYS 30 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.85 1bhiA7 HIS 31 H -0.37 0.26 -0.42 -0.55 8.41 7.33 1bhiA7 HIS 31 HA -0.38 0.10 0.59 -0.75 4.63 4.18 1bhiA7 HIS 31 HB2 -0.14 0.11 0.21 -0.04 3.26 3.40 1bhiA7 HIS 31 HB3 -0.22 -0.08 0.03 -0.04 3.20 2.89 1bhiA7 HIS 31 HD2 -0.25 -0.06 -0.08 -0.04 6.97 6.53 1bhiA7 HIS 31 HE1 -0.12 -0.04 -0.05 -0.04 7.75 7.50 1bhiA7 GLU 32 H 0.04 0.66 0.05 -0.55 8.60 8.80 1bhiA7 GLU 32 HA 0.27 0.06 0.54 -0.75 4.29 4.40 1bhiA7 GLU 32 HB2 0.16 -0.02 0.09 -0.04 2.09 2.28 1bhiA7 GLU 32 HB3 0.15 -0.02 0.16 -0.04 1.99 2.23 1bhiA7 GLU 32 HG2 0.13 -0.05 0.03 -0.04 2.34 2.40 1bhiA7 GLU 32 HG3 0.18 -0.03 0.01 -0.04 2.34 2.45 1bhiA7 MET 33 H -0.10 0.55 -0.59 -0.55 8.47 7.79 1bhiA7 MET 33 HA -0.03 0.03 0.60 -0.75 4.52 4.36 1bhiA7 MET 33 HB2 -0.17 0.41 0.01 -0.04 2.15 2.36 1bhiA7 MET 33 HB3 -0.07 -0.19 -0.17 -0.04 2.03 1.56 1bhiA7 MET 33 HG2 -0.51 0.12 -0.10 -0.04 2.63 2.10 1bhiA7 MET 33 HG3 -0.22 0.01 0.01 -0.04 2.56 2.32 1bhiA7 MET 33 HE3 -0.30 0.01 -0.03 -0.04 2.10 1.74 1bhiA7 THR 34 H 0.21 0.21 0.16 -0.55 8.28 8.31 1bhiA7 THR 34 HA 0.11 0.08 0.30 -0.75 4.39 4.12 1bhiA7 THR 34 HB 0.07 0.01 0.01 -0.04 4.32 4.36 1bhiA7 THR 34 HG23 0.09 0.03 0.04 -0.04 1.22 1.34 1bhiA7 LEU 35 H 0.05 0.03 -0.21 -0.55 8.37 7.69 1bhiA7 LEU 35 HA 0.03 0.05 0.38 -0.75 4.35 4.05 1bhiA7 LEU 35 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1bhiA7 LEU 35 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.63 1bhiA7 LEU 35 HG -0.00 -0.00 -0.02 -0.04 1.64 1.58 1bhiA7 LEU 35 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1bhiA7 LEU 35 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 1bhiA7 LYS 36 H 0.01 0.10 -0.37 -0.55 8.42 7.61 1bhiA7 LYS 36 HA 0.06 0.04 0.54 -0.75 4.32 4.21 1bhiA7 LYS 36 HB2 0.01 0.06 -0.22 -0.04 1.87 1.68 1bhiA7 LYS 36 HB3 -0.01 0.01 0.02 -0.04 1.79 1.78 1bhiA7 LYS 36 HG2 0.04 -0.07 -0.33 -0.04 1.46 1.06 1bhiA7 LYS 36 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 1bhiA7 LYS 36 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1bhiA7 LYS 36 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1bhiA7 LYS 36 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1bhiA7 LYS 36 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.85 1bhiA7 PHE 37 H 0.20 0.08 0.05 -0.55 8.34 8.11 1bhiA7 PHE 37 HA 0.01 0.17 0.54 -0.75 4.62 4.58 1bhiA7 PHE 37 HB2 0.01 0.05 0.12 -0.04 3.15 3.29 1bhiA7 PHE 37 HB3 0.01 -0.19 0.17 -0.04 3.06 3.01 1bhiA7 PHE 37 HD2 0.02 -0.07 -0.10 -0.04 7.28 7.09 1bhiA7 PHE 37 HE2 0.02 -0.07 -0.07 -0.04 7.38 7.22 1bhiA7 PHE 37 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.18 1bhiA7 GLY 38 H 0.26 -0.01 -0.05 -0.55 8.43 8.08 1bhiA7 GLY 38 HA2 0.08 0.19 0.44 -0.51 4.01 4.21 1bhiA7 GLY 38 HA3 0.15 -0.01 0.17 -0.51 4.01 3.80