============================================================================= 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 -8.494 -1.421 2.982 -99.200 -91.000 PHE 18 1.000 -2.495 4.047 -0.421 -99.200 -91.000 HIS 23 0.900 -7.122 3.221 -4.696 -99.200 -91.000 HIS 27 0.900 2.094 2.583 -0.771 -99.200 -91.000 HIS 29 0.900 4.179 -4.783 -8.524 -99.200 -91.000 HIS 31 0.900 6.534 1.185 -0.272 -99.200 -91.000 PHE 37 1.000 13.398 -4.908 -2.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA19 MET 1 HA -0.00 -0.12 0.22 -0.75 4.52 3.86 1bhiA19 MET 1 HB2 -0.00 0.01 0.04 -0.04 2.15 2.15 1bhiA19 MET 1 HB3 -0.01 0.03 0.03 -0.04 2.03 2.03 1bhiA19 MET 1 HG2 -0.01 0.02 -0.25 -0.04 2.63 2.35 1bhiA19 MET 1 HG3 -0.01 -0.06 0.01 -0.04 2.56 2.46 1bhiA19 MET 1 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1bhiA19 SER 2 H -0.02 0.09 0.08 -0.55 8.46 8.06 1bhiA19 SER 2 HA -0.04 -0.02 0.33 -0.75 4.49 4.01 1bhiA19 SER 2 HB2 -0.04 0.23 0.04 -0.04 3.95 4.13 1bhiA19 SER 2 HB3 -0.04 -0.06 0.20 -0.04 3.93 3.98 1bhiA19 ASP 3 H -0.05 0.06 -0.21 -0.55 8.40 7.65 1bhiA19 ASP 3 HA -0.22 0.39 0.29 -0.75 4.63 4.33 1bhiA19 ASP 3 HB2 -0.01 -0.06 0.04 -0.04 2.71 2.64 1bhiA19 ASP 3 HB3 -0.07 -0.07 0.03 -0.04 2.70 2.54 1bhiA19 ASP 4 H -0.18 0.45 -0.70 -0.55 8.40 7.42 1bhiA19 ASP 4 HA -0.13 0.06 0.40 -0.75 4.63 4.20 1bhiA19 ASP 4 HB2 -0.11 -0.03 0.12 -0.04 2.71 2.65 1bhiA19 ASP 4 HB3 -0.07 0.01 0.00 -0.04 2.70 2.60 1bhiA19 LYS 5 H -0.24 0.13 0.05 -0.55 8.42 7.80 1bhiA19 LYS 5 HA -0.19 0.19 0.83 -0.75 4.32 4.40 1bhiA19 LYS 5 HB2 -0.06 -0.05 0.01 -0.04 1.87 1.73 1bhiA19 LYS 5 HB3 -0.07 0.04 0.05 -0.04 1.79 1.77 1bhiA19 LYS 5 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1bhiA19 LYS 5 HG3 0.06 0.01 0.11 -0.04 1.46 1.61 1bhiA19 LYS 5 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 1bhiA19 LYS 5 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1bhiA19 LYS 5 HE2 0.15 0.21 0.18 -0.04 2.99 3.49 1bhiA19 LYS 5 HE3 0.07 -0.05 0.07 -0.04 2.99 3.04 1bhiA19 PRO 6 HA -0.03 0.16 0.56 -0.51 4.44 4.61 1bhiA19 PRO 6 HB2 -0.06 0.06 0.10 -0.04 2.28 2.34 1bhiA19 PRO 6 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 1bhiA19 PRO 6 HG2 -0.10 0.23 0.19 -0.04 2.03 2.31 1bhiA19 PRO 6 HG3 -0.07 0.00 0.11 -0.04 2.03 2.03 1bhiA19 PRO 6 HD2 -0.24 0.09 0.21 -0.04 3.68 3.70 1bhiA19 PRO 6 HD3 -0.14 0.04 0.24 -0.04 3.65 3.75 1bhiA19 PHE 7 H 0.19 0.63 0.16 -0.55 8.34 8.77 1bhiA19 PHE 7 HA 0.06 0.08 0.43 -0.75 4.62 4.44 1bhiA19 PHE 7 HB2 0.17 -0.09 0.05 -0.04 3.15 3.23 1bhiA19 PHE 7 HB3 0.10 -0.02 -0.10 -0.04 3.06 3.00 1bhiA19 PHE 7 HD2 0.05 0.05 -0.21 -0.04 7.28 7.14 1bhiA19 PHE 7 HE2 0.01 0.08 -0.12 -0.04 7.38 7.31 1bhiA19 PHE 7 HZ -0.00 0.03 0.05 -0.04 7.32 7.36 1bhiA19 LEU 8 H 0.09 0.26 0.16 -0.55 8.37 8.33 1bhiA19 LEU 8 HA 0.10 0.13 0.67 -0.75 4.35 4.50 1bhiA19 LEU 8 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 1bhiA19 LEU 8 HB3 0.05 0.05 -0.06 -0.04 1.64 1.63 1bhiA19 LEU 8 HG 0.02 -0.06 -0.27 -0.04 1.64 1.29 1bhiA19 LEU 8 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.90 1bhiA19 LEU 8 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1bhiA19 CYS 9 H 0.20 0.69 0.23 -0.55 8.50 9.07 1bhiA19 CYS 9 HA 0.21 -0.01 0.42 -0.75 4.58 4.44 1bhiA19 CYS 9 HB2 0.47 -0.00 0.04 -0.04 2.97 3.43 1bhiA19 CYS 9 HB3 0.35 -0.05 0.14 -0.04 2.97 3.37 1bhiA19 THR 10 H 0.10 0.12 0.13 -0.55 8.28 8.09 1bhiA19 THR 10 HA 0.05 0.15 0.52 -0.75 4.39 4.36 1bhiA19 THR 10 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 1bhiA19 THR 10 HG23 0.05 0.03 0.05 -0.04 1.22 1.30 1bhiA19 ALA 11 H 0.04 0.57 0.16 -0.55 8.40 8.63 1bhiA19 ALA 11 HA -0.07 0.23 0.78 -0.75 4.34 4.52 1bhiA19 ALA 11 HB3 -0.17 -0.01 -0.06 -0.04 1.41 1.12 1bhiA19 PRO 12 HA 0.01 0.16 0.40 -0.51 4.44 4.50 1bhiA19 PRO 12 HB2 0.00 0.05 0.09 -0.04 2.28 2.39 1bhiA19 PRO 12 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1bhiA19 PRO 12 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.07 1bhiA19 PRO 12 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1bhiA19 PRO 12 HD2 -0.07 0.11 0.18 -0.04 3.68 3.85 1bhiA19 PRO 12 HD3 -0.03 0.22 0.15 -0.04 3.65 3.95 1bhiA19 GLY 13 H 0.00 0.15 0.04 -0.55 8.43 8.08 1bhiA19 GLY 13 HA2 0.02 0.15 0.40 -0.51 4.01 4.07 1bhiA19 GLY 13 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1bhiA19 CYS 14 H 0.04 0.26 -1.19 -0.55 8.50 7.06 1bhiA19 CYS 14 HA 0.10 0.15 0.53 -0.75 4.58 4.60 1bhiA19 CYS 14 HB2 0.19 0.08 -0.29 -0.04 2.97 2.92 1bhiA19 CYS 14 HB3 0.14 -0.14 -0.07 -0.04 2.97 2.86 1bhiA19 GLY 15 H 0.08 -0.04 -0.06 -0.55 8.43 7.86 1bhiA19 GLY 15 HA2 0.12 0.12 0.44 -0.51 4.01 4.18 1bhiA19 GLY 15 HA3 0.05 0.10 0.43 -0.51 4.01 4.08 1bhiA19 GLN 16 H 0.23 -0.06 -0.14 -0.55 8.47 7.95 1bhiA19 GLN 16 HA -0.13 0.17 0.60 -0.75 4.36 4.25 1bhiA19 GLN 16 HB2 -0.29 -0.08 0.01 -0.04 2.15 1.75 1bhiA19 GLN 16 HB3 -0.69 0.03 -0.01 -0.04 2.02 1.31 1bhiA19 GLN 16 HG2 -0.12 0.03 0.03 -0.04 2.40 2.30 1bhiA19 GLN 16 HG3 0.07 0.05 -0.13 -0.04 2.39 2.35 1bhiA19 GLN 16 HE21 0.22 -0.01 -0.03 -0.04 6.97 7.12 1bhiA19 GLN 16 HE22 0.28 0.00 -0.05 -0.04 7.69 7.88 1bhiA19 ARG 17 H -0.45 0.18 0.21 -0.55 8.46 7.85 1bhiA19 ARG 17 HA -0.02 0.37 0.98 -0.75 4.34 4.91 1bhiA19 ARG 17 HB2 -0.06 0.07 -0.11 -0.04 1.90 1.76 1bhiA19 ARG 17 HB3 -0.15 -0.05 0.04 -0.04 1.80 1.61 1bhiA19 ARG 17 HG2 0.05 0.04 -0.14 -0.04 1.67 1.58 1bhiA19 ARG 17 HG3 -0.02 0.01 -0.18 -0.04 1.67 1.45 1bhiA19 ARG 17 HD2 -0.04 -0.01 -0.15 -0.04 3.22 2.98 1bhiA19 ARG 17 HD3 -0.08 -0.06 -0.56 -0.04 3.22 2.48 1bhiA19 PHE 18 H 0.27 0.56 0.26 -0.55 8.34 8.88 1bhiA19 PHE 18 HA 0.10 0.16 0.79 -0.75 4.62 4.91 1bhiA19 PHE 18 HB2 0.12 0.07 0.04 -0.04 3.15 3.34 1bhiA19 PHE 18 HB3 0.21 -0.12 0.16 -0.04 3.06 3.27 1bhiA19 PHE 18 HD2 0.04 0.06 -0.11 -0.04 7.28 7.22 1bhiA19 PHE 18 HE2 -0.30 0.02 -0.17 -0.04 7.38 6.89 1bhiA19 PHE 18 HZ -0.70 0.01 -0.12 -0.04 7.32 6.47 1bhiA19 THR 19 H 0.32 0.15 0.18 -0.55 8.28 8.37 1bhiA19 THR 19 HA 0.26 0.39 0.80 -0.75 4.39 5.09 1bhiA19 THR 19 HB 0.12 0.01 0.07 -0.04 4.32 4.48 1bhiA19 THR 19 HG23 0.17 -0.01 -0.01 -0.04 1.22 1.33 1bhiA19 ASN 20 H 0.23 0.07 -0.19 -0.55 8.53 8.09 1bhiA19 ASN 20 HA -0.18 0.25 0.78 -0.75 4.76 4.86 1bhiA19 ASN 20 HB2 -0.55 -0.02 0.02 -0.04 2.88 2.29 1bhiA19 ASN 20 HB3 -0.59 -0.23 0.04 -0.04 2.79 1.97 1bhiA19 ASN 20 HD21 -0.22 -0.14 0.09 -0.04 7.03 6.72 1bhiA19 ASN 20 HD22 -0.08 0.08 0.07 -0.04 7.74 7.77 1bhiA19 GLU 21 H -0.93 0.31 0.14 -0.55 8.60 7.57 1bhiA19 GLU 21 HA -0.77 0.13 0.44 -0.75 4.29 3.34 1bhiA19 GLU 21 HB2 -0.34 0.04 0.06 -0.04 2.09 1.81 1bhiA19 GLU 21 HB3 -0.95 0.14 0.10 -0.04 1.99 1.24 1bhiA19 GLU 21 HG2 -0.37 -0.07 0.13 -0.04 2.34 1.98 1bhiA19 GLU 21 HG3 -0.25 0.00 -0.17 -0.04 2.34 1.88 1bhiA19 ASP 22 H -0.41 0.08 -0.25 -0.55 8.40 7.27 1bhiA19 ASP 22 HA -0.17 0.12 0.39 -0.75 4.63 4.21 1bhiA19 ASP 22 HB2 -0.45 -0.04 0.04 -0.04 2.71 2.22 1bhiA19 ASP 22 HB3 -0.13 0.08 0.02 -0.04 2.70 2.62 1bhiA19 HIS 23 H -0.53 0.14 -0.23 -0.55 8.41 7.25 1bhiA19 HIS 23 HA -0.23 0.09 0.42 -0.75 4.63 4.16 1bhiA19 HIS 23 HB2 -0.30 0.07 0.08 -0.04 3.26 3.08 1bhiA19 HIS 23 HB3 -0.36 0.06 0.03 -0.04 3.20 2.89 1bhiA19 HIS 23 HD2 0.15 -0.09 0.07 -0.04 6.97 7.06 1bhiA19 HIS 23 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 1bhiA19 LEU 24 H -0.33 0.26 -0.28 -0.55 8.37 7.48 1bhiA19 LEU 24 HA -0.43 0.05 0.34 -0.75 4.35 3.56 1bhiA19 LEU 24 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 1bhiA19 LEU 24 HB3 -0.13 0.11 0.05 -0.04 1.64 1.63 1bhiA19 LEU 24 HG 0.14 -0.06 -0.02 -0.04 1.64 1.65 1bhiA19 LEU 24 HD13 0.37 0.01 -0.23 -0.04 0.93 1.05 1bhiA19 LEU 24 HD23 0.14 0.01 -0.15 -0.04 0.89 0.85 1bhiA19 ALA 25 H -0.16 0.48 -0.34 -0.55 8.40 7.83 1bhiA19 ALA 25 HA -0.03 0.04 0.39 -0.75 4.34 3.98 1bhiA19 ALA 25 HB3 -0.08 0.05 0.12 -0.04 1.41 1.46 1bhiA19 VAL 26 H -0.06 0.44 -0.00 -0.55 8.24 8.07 1bhiA19 VAL 26 HA 0.06 0.04 0.38 -0.75 4.13 3.85 1bhiA19 VAL 26 HB 0.02 0.00 0.03 -0.04 2.12 2.13 1bhiA19 VAL 26 HG13 0.00 0.02 0.05 -0.04 0.97 1.01 1bhiA19 VAL 26 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 1bhiA19 HIS 27 H -0.04 0.45 -0.38 -0.55 8.41 7.89 1bhiA19 HIS 27 HA -0.09 0.03 0.39 -0.75 4.63 4.21 1bhiA19 HIS 27 HB2 -0.30 0.00 0.04 -0.04 3.26 2.97 1bhiA19 HIS 27 HB3 -0.28 0.07 0.14 -0.04 3.20 3.09 1bhiA19 HIS 27 HD2 0.26 0.03 -0.13 -0.04 6.97 7.08 1bhiA19 HIS 27 HE1 0.29 0.01 -0.07 -0.04 7.75 7.94 1bhiA19 LYS 28 H 0.06 0.62 -0.16 -0.55 8.42 8.38 1bhiA19 LYS 28 HA 0.09 -0.01 0.45 -0.75 4.32 4.10 1bhiA19 LYS 28 HB2 0.10 0.12 0.15 -0.04 1.87 2.20 1bhiA19 LYS 28 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 1bhiA19 LYS 28 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.45 1bhiA19 LYS 28 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.43 1bhiA19 LYS 28 HD2 0.10 -0.02 0.03 -0.04 1.69 1.75 1bhiA19 LYS 28 HD3 0.13 -0.02 0.01 -0.04 1.68 1.76 1bhiA19 LYS 28 HE2 0.05 0.00 0.02 -0.04 2.99 3.02 1bhiA19 LYS 28 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 1bhiA19 HIS 29 H 0.09 0.61 -0.14 -0.55 8.41 8.42 1bhiA19 HIS 29 HA -0.02 0.05 0.32 -0.75 4.63 4.22 1bhiA19 HIS 29 HB2 -0.03 -0.00 0.05 -0.04 3.26 3.24 1bhiA19 HIS 29 HB3 -0.04 0.10 0.10 -0.04 3.20 3.31 1bhiA19 HIS 29 HD2 -0.02 0.08 0.05 -0.04 6.97 7.03 1bhiA19 HIS 29 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 1bhiA19 LYS 30 H -0.08 0.44 -0.37 -0.55 8.42 7.85 1bhiA19 LYS 30 HA -0.22 -0.01 0.35 -0.75 4.32 3.69 1bhiA19 LYS 30 HB2 -0.12 0.03 0.11 -0.04 1.87 1.85 1bhiA19 LYS 30 HB3 -0.31 0.14 0.10 -0.04 1.79 1.69 1bhiA19 LYS 30 HG2 -0.19 0.01 -0.09 -0.04 1.46 1.14 1bhiA19 LYS 30 HG3 -0.12 -0.03 0.07 -0.04 1.46 1.34 1bhiA19 LYS 30 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1bhiA19 LYS 30 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.55 1bhiA19 LYS 30 HE2 -0.07 0.03 0.00 -0.04 2.99 2.91 1bhiA19 LYS 30 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.79 1bhiA19 HIS 31 H -0.14 0.29 -0.41 -0.55 8.41 7.60 1bhiA19 HIS 31 HA -0.01 0.03 0.52 -0.75 4.63 4.42 1bhiA19 HIS 31 HB2 -0.07 0.16 0.22 -0.04 3.26 3.53 1bhiA19 HIS 31 HB3 0.01 -0.05 0.01 -0.04 3.20 3.13 1bhiA19 HIS 31 HD2 -0.46 -0.02 -0.13 -0.04 6.97 6.32 1bhiA19 HIS 31 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 1bhiA19 GLU 32 H 0.09 0.61 0.01 -0.55 8.60 8.76 1bhiA19 GLU 32 HA -0.09 0.10 0.55 -0.75 4.29 4.11 1bhiA19 GLU 32 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 1bhiA19 GLU 32 HB3 -0.17 -0.06 0.17 -0.04 1.99 1.89 1bhiA19 GLU 32 HG2 -0.12 -0.03 0.02 -0.04 2.34 2.17 1bhiA19 GLU 32 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 1bhiA19 MET 33 H 0.12 0.47 -0.80 -0.55 8.47 7.72 1bhiA19 MET 33 HA -0.25 0.07 0.47 -0.75 4.52 4.06 1bhiA19 MET 33 HB2 -0.11 0.26 0.08 -0.04 2.15 2.34 1bhiA19 MET 33 HB3 0.03 0.05 0.11 -0.04 2.03 2.18 1bhiA19 MET 33 HG2 -0.09 0.02 0.03 -0.04 2.63 2.55 1bhiA19 MET 33 HG3 -0.08 -0.29 -0.06 -0.04 2.56 2.09 1bhiA19 MET 33 HE3 -0.06 -0.02 -0.03 -0.04 2.10 1.95 1bhiA19 THR 34 H 0.01 0.50 0.27 -0.55 8.28 8.51 1bhiA19 THR 34 HA 0.01 0.06 0.22 -0.75 4.39 3.92 1bhiA19 THR 34 HB -0.03 0.07 0.12 -0.04 4.32 4.44 1bhiA19 THR 34 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1bhiA19 LEU 35 H 0.04 0.03 -0.48 -0.55 8.37 7.42 1bhiA19 LEU 35 HA 0.04 0.03 0.35 -0.75 4.35 4.02 1bhiA19 LEU 35 HB2 0.05 -0.04 0.04 -0.04 1.64 1.65 1bhiA19 LEU 35 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1bhiA19 LEU 35 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 1bhiA19 LEU 35 HD13 0.01 0.00 -0.19 -0.04 0.93 0.72 1bhiA19 LEU 35 HD23 0.03 -0.00 0.05 -0.04 0.89 0.92 1bhiA19 LYS 36 H 0.04 0.32 -0.33 -0.55 8.42 7.90 1bhiA19 LYS 36 HA 0.04 0.15 0.66 -0.75 4.32 4.42 1bhiA19 LYS 36 HB2 0.01 0.02 -0.16 -0.04 1.87 1.70 1bhiA19 LYS 36 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1bhiA19 LYS 36 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.40 1bhiA19 LYS 36 HG3 -0.01 -0.07 -0.00 -0.04 1.46 1.34 1bhiA19 LYS 36 HD2 0.01 0.12 0.07 -0.04 1.69 1.85 1bhiA19 LYS 36 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1bhiA19 LYS 36 HE2 -0.02 -0.19 -0.11 -0.04 2.99 2.62 1bhiA19 LYS 36 HE3 0.02 0.11 -0.29 -0.04 2.99 2.78 1bhiA19 PHE 37 H 0.16 0.27 -0.16 -0.55 8.34 8.05 1bhiA19 PHE 37 HA -0.01 0.14 0.83 -0.75 4.62 4.82 1bhiA19 PHE 37 HB2 -0.01 0.08 -0.33 -0.04 3.15 2.85 1bhiA19 PHE 37 HB3 -0.00 -0.00 0.12 -0.04 3.06 3.14 1bhiA19 PHE 37 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.27 1bhiA19 PHE 37 HE2 0.01 0.04 -0.02 -0.04 7.38 7.38 1bhiA19 PHE 37 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.21 1bhiA19 GLY 38 H -0.13 0.20 -0.18 -0.55 8.43 7.77 1bhiA19 GLY 38 HA2 -0.14 0.04 0.15 -0.51 4.01 3.55 1bhiA19 GLY 38 HA3 -0.12 0.18 0.50 -0.51 4.01 4.06