============================================================================= 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 -8.054 -1.842 3.029 -99.200 -91.000 PHE 18 1.000 -2.773 4.159 -0.429 -99.200 -91.000 HIS 23 0.900 -7.481 3.059 -4.419 -99.200 -91.000 HIS 27 0.900 1.937 2.857 -0.953 -99.200 -91.000 HIS 29 0.900 3.862 -4.604 -8.351 -99.200 -91.000 HIS 31 0.900 6.525 1.630 -1.182 -99.200 -91.000 PHE 37 1.000 13.145 0.600 -15.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA8 MET 1 HA -0.01 -0.08 0.16 -0.75 4.52 3.84 1bhiA8 MET 1 HB2 -0.01 -0.07 0.05 -0.04 2.15 2.08 1bhiA8 MET 1 HB3 -0.01 0.01 0.04 -0.04 2.03 2.03 1bhiA8 MET 1 HG2 -0.01 0.00 -0.02 -0.04 2.63 2.57 1bhiA8 MET 1 HG3 -0.01 0.02 -0.28 -0.04 2.56 2.25 1bhiA8 MET 1 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.02 1bhiA8 SER 2 H -0.02 0.09 0.07 -0.55 8.46 8.06 1bhiA8 SER 2 HA -0.02 0.03 0.32 -0.75 4.49 4.07 1bhiA8 SER 2 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.83 1bhiA8 SER 2 HB3 -0.01 0.21 0.04 -0.04 3.93 4.13 1bhiA8 ASP 3 H -0.03 0.06 -0.22 -0.55 8.40 7.66 1bhiA8 ASP 3 HA -0.01 0.17 0.43 -0.75 4.63 4.46 1bhiA8 ASP 3 HB2 -0.02 0.07 -0.05 -0.04 2.71 2.66 1bhiA8 ASP 3 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 1bhiA8 ASP 4 H -0.01 0.51 -0.54 -0.55 8.40 7.81 1bhiA8 ASP 4 HA -0.00 0.01 0.27 -0.75 4.63 4.15 1bhiA8 ASP 4 HB2 0.01 0.07 -0.15 -0.04 2.71 2.60 1bhiA8 ASP 4 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1bhiA8 LYS 5 H -0.00 0.11 0.16 -0.55 8.42 8.14 1bhiA8 LYS 5 HA -0.18 0.15 0.83 -0.75 4.32 4.37 1bhiA8 LYS 5 HB2 0.14 0.18 0.27 -0.04 1.87 2.42 1bhiA8 LYS 5 HB3 -0.08 -0.05 0.07 -0.04 1.79 1.68 1bhiA8 LYS 5 HG2 -0.02 0.10 -0.06 -0.04 1.46 1.43 1bhiA8 LYS 5 HG3 0.03 -0.12 -0.35 -0.04 1.46 0.98 1bhiA8 LYS 5 HD2 0.17 -0.04 0.03 -0.04 1.69 1.81 1bhiA8 LYS 5 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1bhiA8 LYS 5 HE2 0.08 -0.05 0.02 -0.04 2.99 3.00 1bhiA8 LYS 5 HE3 0.09 -0.01 0.03 -0.04 2.99 3.05 1bhiA8 PRO 6 HA -0.09 0.07 0.48 -0.51 4.44 4.39 1bhiA8 PRO 6 HB2 -0.12 -0.04 -0.04 -0.04 2.28 2.05 1bhiA8 PRO 6 HB3 -0.08 0.03 0.06 -0.04 2.02 2.00 1bhiA8 PRO 6 HG2 -0.14 -0.01 0.05 -0.04 2.03 1.89 1bhiA8 PRO 6 HG3 -0.09 0.01 0.01 -0.04 2.03 1.92 1bhiA8 PRO 6 HD2 -0.26 0.05 0.14 -0.04 3.68 3.57 1bhiA8 PRO 6 HD3 -0.13 0.29 -0.27 -0.04 3.65 3.50 1bhiA8 PHE 7 H 0.10 0.19 0.12 -0.55 8.34 8.20 1bhiA8 PHE 7 HA 0.07 0.15 0.68 -0.75 4.62 4.76 1bhiA8 PHE 7 HB2 0.17 -0.02 0.04 -0.04 3.15 3.31 1bhiA8 PHE 7 HB3 0.13 -0.04 -0.02 -0.04 3.06 3.08 1bhiA8 PHE 7 HD2 0.06 0.07 -0.34 -0.04 7.28 7.02 1bhiA8 PHE 7 HE2 0.01 0.09 -0.07 -0.04 7.38 7.36 1bhiA8 PHE 7 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.23 1bhiA8 LEU 8 H 0.11 0.18 -0.04 -0.55 8.37 8.07 1bhiA8 LEU 8 HA 0.11 0.19 0.65 -0.75 4.35 4.54 1bhiA8 LEU 8 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 1bhiA8 LEU 8 HB3 0.06 -0.03 0.09 -0.04 1.64 1.71 1bhiA8 LEU 8 HG 0.06 0.07 -0.39 -0.04 1.64 1.35 1bhiA8 LEU 8 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1bhiA8 LEU 8 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1bhiA8 CYS 9 H 0.20 0.72 0.25 -0.55 8.50 9.12 1bhiA8 CYS 9 HA 0.21 -0.02 0.42 -0.75 4.58 4.43 1bhiA8 CYS 9 HB2 0.50 -0.02 0.10 -0.04 2.97 3.51 1bhiA8 CYS 9 HB3 0.34 -0.01 0.26 -0.04 2.97 3.51 1bhiA8 THR 10 H 0.11 0.13 0.12 -0.55 8.28 8.10 1bhiA8 THR 10 HA 0.05 0.12 0.55 -0.75 4.39 4.35 1bhiA8 THR 10 HB 0.05 -0.01 0.22 -0.04 4.32 4.54 1bhiA8 THR 10 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1bhiA8 ALA 11 H 0.03 0.47 -0.08 -0.55 8.40 8.27 1bhiA8 ALA 11 HA -0.05 0.21 0.75 -0.75 4.34 4.49 1bhiA8 ALA 11 HB3 -0.21 0.05 -0.20 -0.04 1.41 1.02 1bhiA8 PRO 12 HA -0.02 0.05 0.39 -0.51 4.44 4.35 1bhiA8 PRO 12 HB2 -0.03 0.03 0.08 -0.04 2.28 2.33 1bhiA8 PRO 12 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1bhiA8 PRO 12 HG2 -0.05 0.04 0.13 -0.04 2.03 2.10 1bhiA8 PRO 12 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1bhiA8 PRO 12 HD2 -0.12 0.12 0.18 -0.04 3.68 3.81 1bhiA8 PRO 12 HD3 -0.04 0.19 0.14 -0.04 3.65 3.90 1bhiA8 GLY 13 H -0.01 0.20 0.22 -0.55 8.43 8.29 1bhiA8 GLY 13 HA2 -0.00 0.02 0.42 -0.51 4.01 3.93 1bhiA8 GLY 13 HA3 -0.01 0.12 0.44 -0.51 4.01 4.06 1bhiA8 CYS 14 H -0.05 0.43 -1.05 -0.55 8.50 7.27 1bhiA8 CYS 14 HA 0.06 0.11 0.45 -0.75 4.58 4.44 1bhiA8 CYS 14 HB2 -0.07 0.07 0.02 -0.04 2.97 2.95 1bhiA8 CYS 14 HB3 -0.29 -0.02 0.03 -0.04 2.97 2.65 1bhiA8 GLY 15 H 0.03 0.38 -0.78 -0.55 8.43 7.51 1bhiA8 GLY 15 HA2 0.10 0.24 0.61 -0.51 4.01 4.46 1bhiA8 GLY 15 HA3 0.04 -0.01 0.35 -0.51 4.01 3.87 1bhiA8 GLN 16 H 0.19 0.43 -0.10 -0.55 8.47 8.45 1bhiA8 GLN 16 HA -0.13 0.08 0.50 -0.75 4.36 4.06 1bhiA8 GLN 16 HB2 -0.27 0.01 0.05 -0.04 2.15 1.90 1bhiA8 GLN 16 HB3 -0.62 0.02 0.05 -0.04 2.02 1.43 1bhiA8 GLN 16 HG2 -0.09 0.01 -0.01 -0.04 2.40 2.27 1bhiA8 GLN 16 HG3 0.07 -0.02 -0.14 -0.04 2.39 2.25 1bhiA8 GLN 16 HE21 0.27 -0.01 -0.01 -0.04 6.97 7.18 1bhiA8 GLN 16 HE22 0.26 -0.00 -0.02 -0.04 7.69 7.88 1bhiA8 ARG 17 H -0.44 0.17 0.22 -0.55 8.46 7.86 1bhiA8 ARG 17 HA -0.01 0.39 0.97 -0.75 4.34 4.94 1bhiA8 ARG 17 HB2 -0.06 0.05 -0.08 -0.04 1.90 1.77 1bhiA8 ARG 17 HB3 -0.14 -0.02 0.05 -0.04 1.80 1.65 1bhiA8 ARG 17 HG2 0.07 -0.10 0.05 -0.04 1.67 1.64 1bhiA8 ARG 17 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.54 1bhiA8 ARG 17 HD2 -0.04 -0.01 -0.13 -0.04 3.22 3.00 1bhiA8 ARG 17 HD3 -0.05 -0.04 -0.56 -0.04 3.22 2.54 1bhiA8 PHE 18 H 0.28 0.35 0.26 -0.55 8.34 8.67 1bhiA8 PHE 18 HA 0.10 0.16 0.80 -0.75 4.62 4.92 1bhiA8 PHE 18 HB2 0.13 0.12 0.02 -0.04 3.15 3.37 1bhiA8 PHE 18 HB3 0.24 -0.17 0.17 -0.04 3.06 3.26 1bhiA8 PHE 18 HD2 0.04 0.05 -0.09 -0.04 7.28 7.24 1bhiA8 PHE 18 HE2 -0.21 0.03 -0.14 -0.04 7.38 7.03 1bhiA8 PHE 18 HZ -0.77 0.01 -0.09 -0.04 7.32 6.43 1bhiA8 THR 19 H 0.36 0.10 0.20 -0.55 8.28 8.39 1bhiA8 THR 19 HA 0.22 0.28 0.72 -0.75 4.39 4.86 1bhiA8 THR 19 HB 0.14 0.02 0.08 -0.04 4.32 4.53 1bhiA8 THR 19 HG23 0.21 -0.02 0.00 -0.04 1.22 1.37 1bhiA8 ASN 20 H 0.19 0.01 0.06 -0.55 8.53 8.24 1bhiA8 ASN 20 HA -0.02 0.28 0.88 -0.75 4.76 5.15 1bhiA8 ASN 20 HB2 -0.83 -0.05 0.10 -0.04 2.88 2.06 1bhiA8 ASN 20 HB3 -0.42 -0.15 0.08 -0.04 2.79 2.26 1bhiA8 ASN 20 HD21 -0.20 -0.04 0.00 -0.04 7.03 6.75 1bhiA8 ASN 20 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.74 1bhiA8 GLU 21 H -0.73 0.27 0.14 -0.55 8.60 7.73 1bhiA8 GLU 21 HA -1.00 0.16 0.45 -0.75 4.29 3.14 1bhiA8 GLU 21 HB2 -1.03 0.10 0.09 -0.04 2.09 1.20 1bhiA8 GLU 21 HB3 -0.39 0.02 0.02 -0.04 1.99 1.59 1bhiA8 GLU 21 HG2 -0.25 -0.04 -0.02 -0.04 2.34 1.99 1bhiA8 GLU 21 HG3 -0.39 0.04 0.02 -0.04 2.34 1.98 1bhiA8 ASP 22 H -0.40 0.09 -0.17 -0.55 8.40 7.36 1bhiA8 ASP 22 HA -0.19 0.12 0.38 -0.75 4.63 4.19 1bhiA8 ASP 22 HB2 -0.44 -0.04 0.03 -0.04 2.71 2.23 1bhiA8 ASP 22 HB3 -0.14 0.08 0.02 -0.04 2.70 2.62 1bhiA8 HIS 23 H -0.56 0.13 -0.33 -0.55 8.41 7.11 1bhiA8 HIS 23 HA -0.25 0.10 0.43 -0.75 4.63 4.14 1bhiA8 HIS 23 HB2 -0.36 0.10 0.06 -0.04 3.26 3.03 1bhiA8 HIS 23 HB3 -0.44 0.06 0.05 -0.04 3.20 2.83 1bhiA8 HIS 23 HD2 0.15 -0.15 0.13 -0.04 6.97 7.05 1bhiA8 HIS 23 HE1 -0.01 0.05 -0.02 -0.04 7.75 7.73 1bhiA8 LEU 24 H -0.35 0.17 -0.36 -0.55 8.37 7.29 1bhiA8 LEU 24 HA -0.34 0.06 0.42 -0.75 4.35 3.74 1bhiA8 LEU 24 HB2 -0.10 0.02 0.08 -0.04 1.64 1.60 1bhiA8 LEU 24 HB3 -0.15 0.11 0.05 -0.04 1.64 1.60 1bhiA8 LEU 24 HG 0.14 -0.08 0.04 -0.04 1.64 1.71 1bhiA8 LEU 24 HD13 0.40 0.01 -0.14 -0.04 0.93 1.16 1bhiA8 LEU 24 HD23 0.15 0.00 -0.14 -0.04 0.89 0.86 1bhiA8 ALA 25 H -0.18 0.39 -0.31 -0.55 8.40 7.75 1bhiA8 ALA 25 HA -0.04 0.05 0.39 -0.75 4.34 3.99 1bhiA8 ALA 25 HB3 -0.10 0.04 0.11 -0.04 1.41 1.41 1bhiA8 VAL 26 H -0.08 0.41 -0.01 -0.55 8.24 8.01 1bhiA8 VAL 26 HA -0.01 0.05 0.36 -0.75 4.13 3.79 1bhiA8 VAL 26 HB -0.01 0.01 0.03 -0.04 2.12 2.11 1bhiA8 VAL 26 HG13 -0.05 0.02 0.05 -0.04 0.97 0.95 1bhiA8 VAL 26 HG23 -0.05 0.02 0.06 -0.04 0.95 0.94 1bhiA8 HIS 27 H -0.05 0.36 -0.39 -0.55 8.41 7.79 1bhiA8 HIS 27 HA -0.10 0.04 0.41 -0.75 4.63 4.22 1bhiA8 HIS 27 HB2 -0.27 0.03 0.10 -0.04 3.26 3.08 1bhiA8 HIS 27 HB3 -0.23 -0.00 0.20 -0.04 3.20 3.12 1bhiA8 HIS 27 HD2 0.15 -0.02 0.01 -0.04 6.97 7.07 1bhiA8 HIS 27 HE1 0.31 0.23 0.10 -0.04 7.75 8.35 1bhiA8 LYS 28 H 0.06 0.72 0.01 -0.55 8.42 8.65 1bhiA8 LYS 28 HA 0.05 0.00 0.42 -0.75 4.32 4.04 1bhiA8 LYS 28 HB2 0.10 -0.06 0.09 -0.04 1.87 1.96 1bhiA8 LYS 28 HB3 0.12 0.09 0.17 -0.04 1.79 2.14 1bhiA8 LYS 28 HG2 0.04 0.17 0.09 -0.04 1.46 1.72 1bhiA8 LYS 28 HG3 0.06 -0.04 -0.31 -0.04 1.46 1.13 1bhiA8 LYS 28 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 1bhiA8 LYS 28 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 1bhiA8 LYS 28 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.88 1bhiA8 LYS 28 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1bhiA8 HIS 29 H 0.05 0.47 -0.42 -0.55 8.41 7.97 1bhiA8 HIS 29 HA -0.03 0.05 0.33 -0.75 4.63 4.22 1bhiA8 HIS 29 HB2 -0.05 0.02 0.05 -0.04 3.26 3.25 1bhiA8 HIS 29 HB3 -0.07 0.09 0.09 -0.04 3.20 3.28 1bhiA8 HIS 29 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 1bhiA8 HIS 29 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 1bhiA8 LYS 30 H -0.16 0.38 -0.34 -0.55 8.42 7.74 1bhiA8 LYS 30 HA -0.23 0.00 0.35 -0.75 4.32 3.69 1bhiA8 LYS 30 HB2 -0.17 0.07 0.16 -0.04 1.87 1.89 1bhiA8 LYS 30 HB3 -0.51 0.07 0.09 -0.04 1.79 1.39 1bhiA8 LYS 30 HG2 -0.14 0.01 0.01 -0.04 1.46 1.30 1bhiA8 LYS 30 HG3 -0.08 -0.03 0.07 -0.04 1.46 1.37 1bhiA8 LYS 30 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.59 1bhiA8 LYS 30 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.49 1bhiA8 LYS 30 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1bhiA8 LYS 30 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 1bhiA8 HIS 31 H -0.35 0.22 -0.32 -0.55 8.41 7.42 1bhiA8 HIS 31 HA -0.08 0.05 0.55 -0.75 4.63 4.40 1bhiA8 HIS 31 HB2 -0.09 0.05 0.18 -0.04 3.26 3.36 1bhiA8 HIS 31 HB3 -0.06 -0.04 0.04 -0.04 3.20 3.10 1bhiA8 HIS 31 HD2 -0.42 -0.07 -0.12 -0.04 6.97 6.31 1bhiA8 HIS 31 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.62 1bhiA8 GLU 32 H 0.02 0.74 0.04 -0.55 8.60 8.85 1bhiA8 GLU 32 HA 0.00 0.05 0.47 -0.75 4.29 4.06 1bhiA8 GLU 32 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1bhiA8 GLU 32 HB3 0.02 0.01 0.14 -0.04 1.99 2.12 1bhiA8 GLU 32 HG2 0.01 -0.03 0.07 -0.04 2.34 2.34 1bhiA8 GLU 32 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 1bhiA8 MET 33 H -0.06 0.54 -0.64 -0.55 8.47 7.76 1bhiA8 MET 33 HA -0.23 0.07 0.66 -0.75 4.52 4.27 1bhiA8 MET 33 HB2 -0.21 0.24 -0.03 -0.04 2.15 2.11 1bhiA8 MET 33 HB3 -0.08 -0.05 0.03 -0.04 2.03 1.89 1bhiA8 MET 33 HG2 -0.08 -0.02 -0.16 -0.04 2.63 2.33 1bhiA8 MET 33 HG3 -0.08 -0.29 -0.57 -0.04 2.56 1.58 1bhiA8 MET 33 HE3 -0.00 -0.03 -0.01 -0.04 2.10 2.02 1bhiA8 THR 34 H -0.05 0.19 0.14 -0.55 8.28 8.02 1bhiA8 THR 34 HA -0.01 0.10 0.43 -0.75 4.39 4.16 1bhiA8 THR 34 HB 0.01 0.04 0.10 -0.04 4.32 4.42 1bhiA8 THR 34 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 1bhiA8 LEU 35 H -0.02 0.06 -0.27 -0.55 8.37 7.60 1bhiA8 LEU 35 HA 0.02 0.20 0.85 -0.75 4.35 4.65 1bhiA8 LEU 35 HB2 0.01 -0.06 -0.04 -0.04 1.64 1.50 1bhiA8 LEU 35 HB3 0.00 -0.02 0.15 -0.04 1.64 1.74 1bhiA8 LEU 35 HG 0.00 -0.05 0.00 -0.04 1.64 1.56 1bhiA8 LEU 35 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1bhiA8 LEU 35 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 1bhiA8 LYS 36 H 0.01 0.21 -0.18 -0.55 8.42 7.92 1bhiA8 LYS 36 HA 0.02 0.04 0.37 -0.75 4.32 3.99 1bhiA8 LYS 36 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1bhiA8 LYS 36 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.71 1bhiA8 LYS 36 HG2 -0.01 0.04 0.08 -0.04 1.46 1.54 1bhiA8 LYS 36 HG3 -0.01 0.22 0.03 -0.04 1.46 1.66 1bhiA8 LYS 36 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.61 1bhiA8 LYS 36 HD3 -0.00 0.05 0.07 -0.04 1.68 1.76 1bhiA8 LYS 36 HE2 -0.00 0.12 0.05 -0.04 2.99 3.11 1bhiA8 LYS 36 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1bhiA8 PHE 37 H 0.10 0.09 0.16 -0.55 8.34 8.14 1bhiA8 PHE 37 HA -0.01 0.12 0.66 -0.75 4.62 4.64 1bhiA8 PHE 37 HB2 -0.01 0.14 -0.17 -0.04 3.15 3.07 1bhiA8 PHE 37 HB3 -0.02 -0.05 0.07 -0.04 3.06 3.02 1bhiA8 PHE 37 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1bhiA8 PHE 37 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1bhiA8 PHE 37 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 1bhiA8 GLY 38 H 0.15 0.25 0.12 -0.55 8.43 8.41 1bhiA8 GLY 38 HA2 -0.07 0.14 0.28 -0.51 4.01 3.85 1bhiA8 GLY 38 HA3 -0.06 0.10 0.22 -0.51 4.01 3.76