============================================================================= 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 -8.934 -0.498 2.996 -99.200 -91.000 PHE 18 1.000 -2.488 3.997 -0.238 -99.200 -91.000 HIS 23 0.900 -7.541 2.817 -4.499 -99.200 -91.000 HIS 27 0.900 2.038 2.797 -0.916 -99.200 -91.000 HIS 29 0.900 4.258 -4.299 -8.729 -99.200 -91.000 HIS 31 0.900 6.355 1.148 -0.691 -99.200 -91.000 PHE 37 1.000 18.908 4.357 -11.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA18 MET 1 HA 0.01 -0.01 0.16 -0.75 4.52 3.92 1bhiA18 MET 1 HB2 0.02 -0.12 0.14 -0.04 2.15 2.14 1bhiA18 MET 1 HB3 0.01 0.00 0.09 -0.04 2.03 2.09 1bhiA18 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 1bhiA18 MET 1 HG3 0.01 0.04 0.04 -0.04 2.56 2.60 1bhiA18 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.07 1bhiA18 SER 2 H 0.02 0.05 0.09 -0.55 8.46 8.07 1bhiA18 SER 2 HA 0.02 0.08 0.47 -0.75 4.49 4.30 1bhiA18 SER 2 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 1bhiA18 SER 2 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 1bhiA18 ASP 3 H 0.05 0.00 -0.22 -0.55 8.40 7.68 1bhiA18 ASP 3 HA 0.07 0.02 0.53 -0.75 4.63 4.50 1bhiA18 ASP 3 HB2 0.19 0.00 -0.03 -0.04 2.71 2.83 1bhiA18 ASP 3 HB3 0.12 -0.07 0.04 -0.04 2.70 2.74 1bhiA18 ASP 4 H 0.06 0.02 0.10 -0.55 8.40 8.03 1bhiA18 ASP 4 HA 0.00 0.17 0.41 -0.75 4.63 4.46 1bhiA18 ASP 4 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1bhiA18 ASP 4 HB3 0.02 -0.14 0.20 -0.04 2.70 2.74 1bhiA18 LYS 5 H -0.06 0.00 0.03 -0.55 8.42 7.83 1bhiA18 LYS 5 HA -0.16 0.22 0.59 -0.75 4.32 4.21 1bhiA18 LYS 5 HB2 -0.18 -0.01 0.03 -0.04 1.87 1.67 1bhiA18 LYS 5 HB3 -0.51 -0.09 0.07 -0.04 1.79 1.22 1bhiA18 LYS 5 HG2 -0.30 0.16 -0.12 -0.04 1.46 1.16 1bhiA18 LYS 5 HG3 -0.23 -0.02 -0.06 -0.04 1.46 1.11 1bhiA18 LYS 5 HD2 -0.71 -0.09 -0.14 -0.04 1.69 0.71 1bhiA18 LYS 5 HD3 -1.49 -0.07 -0.58 -0.04 1.68 -0.50 1bhiA18 LYS 5 HE2 -0.25 0.21 -0.17 -0.04 2.99 2.74 1bhiA18 LYS 5 HE3 -0.18 -0.01 -0.09 -0.04 2.99 2.66 1bhiA18 PRO 6 HA -0.01 0.07 0.38 -0.51 4.44 4.36 1bhiA18 PRO 6 HB2 -0.02 -0.06 0.04 -0.04 2.28 2.20 1bhiA18 PRO 6 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1bhiA18 PRO 6 HG2 -0.05 -0.02 0.12 -0.04 2.03 2.04 1bhiA18 PRO 6 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 1bhiA18 PRO 6 HD2 -0.13 0.01 0.21 -0.04 3.68 3.73 1bhiA18 PRO 6 HD3 -0.08 0.48 0.31 -0.04 3.65 4.31 1bhiA18 PHE 7 H 0.27 0.28 0.11 -0.55 8.34 8.45 1bhiA18 PHE 7 HA 0.07 0.17 0.43 -0.75 4.62 4.54 1bhiA18 PHE 7 HB2 0.17 -0.00 -0.03 -0.04 3.15 3.25 1bhiA18 PHE 7 HB3 0.14 -0.03 -0.07 -0.04 3.06 3.05 1bhiA18 PHE 7 HD2 0.04 0.09 -0.15 -0.04 7.28 7.21 1bhiA18 PHE 7 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1bhiA18 PHE 7 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1bhiA18 LEU 8 H 0.07 0.54 -0.25 -0.55 8.37 8.18 1bhiA18 LEU 8 HA 0.14 0.15 0.71 -0.75 4.35 4.59 1bhiA18 LEU 8 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1bhiA18 LEU 8 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.57 1bhiA18 LEU 8 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 1bhiA18 LEU 8 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 1bhiA18 LEU 8 HD23 0.05 -0.02 -0.25 -0.04 0.89 0.63 1bhiA18 CYS 9 H 0.24 0.65 0.21 -0.55 8.50 9.05 1bhiA18 CYS 9 HA 0.21 0.04 0.27 -0.75 4.58 4.35 1bhiA18 CYS 9 HB2 0.51 -0.01 0.04 -0.04 2.97 3.47 1bhiA18 CYS 9 HB3 0.34 -0.17 0.06 -0.04 2.97 3.17 1bhiA18 THR 10 H 0.11 -0.01 -0.20 -0.55 8.28 7.63 1bhiA18 THR 10 HA 0.05 0.02 0.29 -0.75 4.39 4.00 1bhiA18 THR 10 HB 0.04 0.13 0.07 -0.04 4.32 4.52 1bhiA18 THR 10 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1bhiA18 ALA 11 H 0.04 0.16 0.05 -0.55 8.40 8.10 1bhiA18 ALA 11 HA -0.02 0.17 0.64 -0.75 4.34 4.38 1bhiA18 ALA 11 HB3 -0.17 -0.14 0.03 -0.04 1.41 1.09 1bhiA18 PRO 12 HA -0.02 0.11 0.36 -0.51 4.44 4.39 1bhiA18 PRO 12 HB2 -0.03 0.00 0.06 -0.04 2.28 2.26 1bhiA18 PRO 12 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 1bhiA18 PRO 12 HG2 -0.06 0.02 0.11 -0.04 2.03 2.07 1bhiA18 PRO 12 HG3 -0.03 0.08 0.10 -0.04 2.03 2.13 1bhiA18 PRO 12 HD2 -0.14 0.02 0.22 -0.04 3.68 3.74 1bhiA18 PRO 12 HD3 -0.05 0.20 0.21 -0.04 3.65 3.97 1bhiA18 GLY 13 H -0.08 0.01 0.01 -0.55 8.43 7.83 1bhiA18 GLY 13 HA2 -0.02 0.21 0.74 -0.51 4.01 4.43 1bhiA18 GLY 13 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.70 1bhiA18 CYS 14 H -0.13 -0.06 -0.05 -0.55 8.50 7.71 1bhiA18 CYS 14 HA 0.04 0.15 0.63 -0.75 4.58 4.64 1bhiA18 CYS 14 HB2 -0.08 0.05 0.03 -0.04 2.97 2.93 1bhiA18 CYS 14 HB3 -0.39 -0.01 0.04 -0.04 2.97 2.56 1bhiA18 GLY 15 H 0.09 0.16 0.02 -0.55 8.43 8.15 1bhiA18 GLY 15 HA2 0.10 -0.08 0.61 -0.51 4.01 4.13 1bhiA18 GLY 15 HA3 0.05 0.14 0.32 -0.51 4.01 4.01 1bhiA18 GLN 16 H 0.24 0.07 0.05 -0.55 8.47 8.29 1bhiA18 GLN 16 HA -0.10 0.16 0.60 -0.75 4.36 4.27 1bhiA18 GLN 16 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.15 1bhiA18 GLN 16 HB3 -0.64 0.09 -0.02 -0.04 2.02 1.40 1bhiA18 GLN 16 HG2 -0.13 0.04 0.04 -0.04 2.40 2.30 1bhiA18 GLN 16 HG3 -0.20 0.03 0.11 -0.04 2.39 2.30 1bhiA18 GLN 16 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 1bhiA18 GLN 16 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 1bhiA18 ARG 17 H -0.43 0.19 0.22 -0.55 8.46 7.90 1bhiA18 ARG 17 HA 0.02 0.28 0.89 -0.75 4.34 4.78 1bhiA18 ARG 17 HB2 -0.04 0.05 -0.08 -0.04 1.90 1.78 1bhiA18 ARG 17 HB3 -0.14 -0.03 0.08 -0.04 1.80 1.67 1bhiA18 ARG 17 HG2 0.08 -0.02 -0.03 -0.04 1.67 1.65 1bhiA18 ARG 17 HG3 0.01 0.01 -0.07 -0.04 1.67 1.59 1bhiA18 ARG 17 HD2 -0.08 -0.06 -0.20 -0.04 3.22 2.84 1bhiA18 ARG 17 HD3 0.01 0.03 -0.40 -0.04 3.22 2.82 1bhiA18 PHE 18 H 0.27 0.41 0.20 -0.55 8.34 8.66 1bhiA18 PHE 18 HA 0.03 0.19 0.78 -0.75 4.62 4.86 1bhiA18 PHE 18 HB2 0.02 0.10 0.03 -0.04 3.15 3.25 1bhiA18 PHE 18 HB3 0.04 -0.21 0.19 -0.04 3.06 3.04 1bhiA18 PHE 18 HD2 0.02 0.10 -0.11 -0.04 7.28 7.24 1bhiA18 PHE 18 HE2 -0.25 -0.00 -0.14 -0.04 7.38 6.94 1bhiA18 PHE 18 HZ -0.99 -0.01 -0.08 -0.04 7.32 6.21 1bhiA18 THR 19 H 0.18 0.09 0.20 -0.55 8.28 8.20 1bhiA18 THR 19 HA 0.15 0.25 0.87 -0.75 4.39 4.91 1bhiA18 THR 19 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 1bhiA18 THR 19 HG23 0.06 0.01 0.09 -0.04 1.22 1.35 1bhiA18 ASN 20 H -0.46 0.08 0.13 -0.55 8.53 7.74 1bhiA18 ASN 20 HA -1.16 0.25 0.77 -0.75 4.76 3.87 1bhiA18 ASN 20 HB2 -1.29 -0.10 0.07 -0.04 2.88 1.52 1bhiA18 ASN 20 HB3 -0.59 -0.08 0.12 -0.04 2.79 2.20 1bhiA18 ASN 20 HD21 -0.23 -0.06 0.10 -0.04 7.03 6.80 1bhiA18 ASN 20 HD22 -0.12 0.07 0.02 -0.04 7.74 7.66 1bhiA18 GLU 21 H -0.38 0.27 0.15 -0.55 8.60 8.10 1bhiA18 GLU 21 HA 0.06 0.16 0.44 -0.75 4.29 4.20 1bhiA18 GLU 21 HB2 0.20 0.05 0.12 -0.04 2.09 2.43 1bhiA18 GLU 21 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 1bhiA18 GLU 21 HG2 0.09 0.06 -0.01 -0.04 2.34 2.44 1bhiA18 GLU 21 HG3 0.08 -0.03 0.04 -0.04 2.34 2.39 1bhiA18 ASP 22 H -0.30 0.08 -0.15 -0.55 8.40 7.48 1bhiA18 ASP 22 HA -0.09 0.14 0.40 -0.75 4.63 4.32 1bhiA18 ASP 22 HB2 -0.14 0.07 0.09 -0.04 2.71 2.70 1bhiA18 ASP 22 HB3 -0.39 -0.06 0.08 -0.04 2.70 2.28 1bhiA18 HIS 23 H -0.53 0.10 -0.27 -0.55 8.41 7.16 1bhiA18 HIS 23 HA -0.20 0.11 0.41 -0.75 4.63 4.20 1bhiA18 HIS 23 HB2 -0.25 0.05 0.08 -0.04 3.26 3.10 1bhiA18 HIS 23 HB3 -0.16 0.07 0.07 -0.04 3.20 3.15 1bhiA18 HIS 23 HD2 -0.00 -0.14 0.09 -0.04 6.97 6.87 1bhiA18 HIS 23 HE1 -0.05 0.06 -0.02 -0.04 7.75 7.70 1bhiA18 LEU 24 H -0.26 0.19 -0.40 -0.55 8.37 7.35 1bhiA18 LEU 24 HA -0.52 0.06 0.42 -0.75 4.35 3.56 1bhiA18 LEU 24 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 1bhiA18 LEU 24 HB3 0.02 0.12 0.03 -0.04 1.64 1.76 1bhiA18 LEU 24 HG 0.11 -0.04 0.00 -0.04 1.64 1.67 1bhiA18 LEU 24 HD13 0.29 -0.01 -0.22 -0.04 0.93 0.96 1bhiA18 LEU 24 HD23 0.17 0.03 -0.17 -0.04 0.89 0.87 1bhiA18 ALA 25 H -0.09 0.35 -0.30 -0.55 8.40 7.82 1bhiA18 ALA 25 HA 0.01 0.07 0.44 -0.75 4.34 4.10 1bhiA18 ALA 25 HB3 -0.02 0.05 0.13 -0.04 1.41 1.52 1bhiA18 VAL 26 H -0.05 0.47 0.02 -0.55 8.24 8.13 1bhiA18 VAL 26 HA -0.03 0.04 0.38 -0.75 4.13 3.78 1bhiA18 VAL 26 HB -0.04 0.01 0.05 -0.04 2.12 2.10 1bhiA18 VAL 26 HG13 -0.04 0.03 0.06 -0.04 0.97 0.97 1bhiA18 VAL 26 HG23 -0.04 0.02 0.04 -0.04 0.95 0.92 1bhiA18 HIS 27 H -0.05 0.27 -0.52 -0.55 8.41 7.57 1bhiA18 HIS 27 HA -0.11 0.05 0.44 -0.75 4.63 4.25 1bhiA18 HIS 27 HB2 -0.32 0.05 0.10 -0.04 3.26 3.05 1bhiA18 HIS 27 HB3 -0.31 0.06 0.16 -0.04 3.20 3.07 1bhiA18 HIS 27 HD2 0.24 0.06 -0.09 -0.04 6.97 7.13 1bhiA18 HIS 27 HE1 0.32 -0.01 -0.02 -0.04 7.75 8.00 1bhiA18 LYS 28 H 0.03 0.63 -0.09 -0.55 8.42 8.44 1bhiA18 LYS 28 HA 0.07 -0.01 0.42 -0.75 4.32 4.05 1bhiA18 LYS 28 HB2 0.05 0.15 0.29 -0.04 1.87 2.31 1bhiA18 LYS 28 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.73 1bhiA18 LYS 28 HG2 0.15 0.01 0.08 -0.04 1.46 1.65 1bhiA18 LYS 28 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 1bhiA18 LYS 28 HD2 0.15 -0.08 0.02 -0.04 1.69 1.74 1bhiA18 LYS 28 HD3 0.09 0.12 -0.01 -0.04 1.68 1.85 1bhiA18 LYS 28 HE2 0.06 -0.08 0.02 -0.04 2.99 2.95 1bhiA18 LYS 28 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 1bhiA18 HIS 29 H 0.07 0.65 -0.17 -0.55 8.41 8.42 1bhiA18 HIS 29 HA -0.02 -0.02 0.33 -0.75 4.63 4.17 1bhiA18 HIS 29 HB2 -0.03 0.03 0.08 -0.04 3.26 3.30 1bhiA18 HIS 29 HB3 -0.05 0.16 0.12 -0.04 3.20 3.39 1bhiA18 HIS 29 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.88 1bhiA18 HIS 29 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 1bhiA18 LYS 30 H -0.05 0.41 -0.29 -0.55 8.42 7.95 1bhiA18 LYS 30 HA -0.01 0.02 0.37 -0.75 4.32 3.94 1bhiA18 LYS 30 HB2 -0.30 0.16 0.15 -0.04 1.87 1.84 1bhiA18 LYS 30 HB3 -0.14 -0.04 0.04 -0.04 1.79 1.61 1bhiA18 LYS 30 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1bhiA18 LYS 30 HG3 0.01 0.15 0.11 -0.04 1.46 1.69 1bhiA18 LYS 30 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1bhiA18 LYS 30 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1bhiA18 LYS 30 HE2 -0.06 0.05 0.06 -0.04 2.99 2.99 1bhiA18 LYS 30 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 1bhiA18 HIS 31 H -0.24 0.32 -0.39 -0.55 8.41 7.56 1bhiA18 HIS 31 HA -0.06 0.05 0.55 -0.75 4.63 4.41 1bhiA18 HIS 31 HB2 -0.09 0.15 0.21 -0.04 3.26 3.49 1bhiA18 HIS 31 HB3 -0.06 -0.07 0.03 -0.04 3.20 3.05 1bhiA18 HIS 31 HD2 -0.31 -0.02 -0.11 -0.04 6.97 6.49 1bhiA18 HIS 31 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.61 1bhiA18 GLU 32 H -0.02 0.59 0.06 -0.55 8.60 8.69 1bhiA18 GLU 32 HA -0.02 0.01 0.38 -0.75 4.29 3.91 1bhiA18 GLU 32 HB2 -0.12 0.05 0.08 -0.04 2.09 2.06 1bhiA18 GLU 32 HB3 -0.07 -0.08 0.04 -0.04 1.99 1.84 1bhiA18 GLU 32 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1bhiA18 GLU 32 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1bhiA18 MET 33 H -0.17 0.52 -0.34 -0.55 8.47 7.93 1bhiA18 MET 33 HA -0.15 -0.09 0.42 -0.75 4.52 3.94 1bhiA18 MET 33 HB2 -0.36 0.06 0.04 -0.04 2.15 1.86 1bhiA18 MET 33 HB3 -0.08 0.14 0.10 -0.04 2.03 2.15 1bhiA18 MET 33 HG2 -0.02 -0.07 -0.33 -0.04 2.63 2.17 1bhiA18 MET 33 HG3 -0.06 -0.09 -0.03 -0.04 2.56 2.34 1bhiA18 MET 33 HE3 0.04 0.04 -0.01 -0.04 2.10 2.13 1bhiA18 THR 34 H -0.05 0.20 0.29 -0.55 8.28 8.18 1bhiA18 THR 34 HA -0.00 0.14 0.42 -0.75 4.39 4.19 1bhiA18 THR 34 HB -0.00 -0.05 0.10 -0.04 4.32 4.33 1bhiA18 THR 34 HG23 -0.01 0.07 0.09 -0.04 1.22 1.32 1bhiA18 LEU 35 H -0.02 0.06 -0.41 -0.55 8.37 7.46 1bhiA18 LEU 35 HA 0.00 0.06 0.43 -0.75 4.35 4.09 1bhiA18 LEU 35 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 1bhiA18 LEU 35 HB3 -0.00 0.05 0.10 -0.04 1.64 1.74 1bhiA18 LEU 35 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 1bhiA18 LEU 35 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1bhiA18 LEU 35 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1bhiA18 LYS 36 H 0.04 0.50 -0.45 -0.55 8.42 7.96 1bhiA18 LYS 36 HA 0.06 0.13 0.46 -0.75 4.32 4.22 1bhiA18 LYS 36 HB2 0.08 -0.14 0.11 -0.04 1.87 1.88 1bhiA18 LYS 36 HB3 0.07 -0.03 0.03 -0.04 1.79 1.83 1bhiA18 LYS 36 HG2 0.03 0.13 0.01 -0.04 1.46 1.59 1bhiA18 LYS 36 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1bhiA18 LYS 36 HD2 0.04 -0.12 0.04 -0.04 1.69 1.61 1bhiA18 LYS 36 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1bhiA18 LYS 36 HE2 0.03 -0.08 0.02 -0.04 2.99 2.92 1bhiA18 LYS 36 HE3 0.05 -0.14 0.05 -0.04 2.99 2.91 1bhiA18 PHE 37 H 0.12 -0.02 -0.02 -0.55 8.34 7.87 1bhiA18 PHE 37 HA 0.00 0.17 0.51 -0.75 4.62 4.55 1bhiA18 PHE 37 HB2 0.01 0.15 -0.14 -0.04 3.15 3.13 1bhiA18 PHE 37 HB3 0.00 -0.13 0.00 -0.04 3.06 2.90 1bhiA18 PHE 37 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1bhiA18 PHE 37 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1bhiA18 PHE 37 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1bhiA18 GLY 38 H 0.19 0.06 0.08 -0.55 8.43 8.21 1bhiA18 GLY 38 HA2 -0.06 0.13 0.25 -0.51 4.01 3.81 1bhiA18 GLY 38 HA3 -0.07 0.11 0.22 -0.51 4.01 3.76