============================================================================= 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 -8.663 -1.456 2.881 -99.200 -91.000 PHE 18 1.000 -2.451 3.921 -0.193 -99.200 -91.000 HIS 23 0.900 -7.272 3.401 -4.317 -99.200 -91.000 HIS 27 0.900 2.218 2.641 -0.685 -99.200 -91.000 HIS 29 0.900 4.165 -4.959 -8.410 -99.200 -91.000 HIS 31 0.900 6.572 0.742 -0.101 -99.200 -91.000 PHE 37 1.000 13.717 4.583 -9.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA16 MET 1 HA -0.00 -0.04 0.15 -0.75 4.52 3.88 1bhiA16 MET 1 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.06 1bhiA16 MET 1 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 1bhiA16 MET 1 HG2 -0.00 0.00 0.04 -0.04 2.63 2.63 1bhiA16 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1bhiA16 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1bhiA16 SER 2 H 0.00 0.23 0.07 -0.55 8.46 8.21 1bhiA16 SER 2 HA 0.02 0.08 0.44 -0.75 4.49 4.28 1bhiA16 SER 2 HB2 0.03 -0.20 0.18 -0.04 3.95 3.92 1bhiA16 SER 2 HB3 0.02 0.18 -0.17 -0.04 3.93 3.92 1bhiA16 ASP 3 H 0.03 0.07 0.10 -0.55 8.40 8.05 1bhiA16 ASP 3 HA -0.00 0.04 0.37 -0.75 4.63 4.28 1bhiA16 ASP 3 HB2 -0.04 -0.00 -0.18 -0.04 2.71 2.45 1bhiA16 ASP 3 HB3 -0.05 -0.01 -0.02 -0.04 2.70 2.57 1bhiA16 ASP 4 H -0.03 0.09 0.15 -0.55 8.40 8.06 1bhiA16 ASP 4 HA -0.02 0.13 0.46 -0.75 4.63 4.44 1bhiA16 ASP 4 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 1bhiA16 ASP 4 HB3 -0.03 -0.05 0.12 -0.04 2.70 2.69 1bhiA16 LYS 5 H -0.08 -0.02 -0.22 -0.55 8.42 7.55 1bhiA16 LYS 5 HA -0.07 0.24 0.79 -0.75 4.32 4.53 1bhiA16 LYS 5 HB2 -0.11 -0.08 0.14 -0.04 1.87 1.78 1bhiA16 LYS 5 HB3 -0.10 0.06 0.09 -0.04 1.79 1.80 1bhiA16 LYS 5 HG2 -0.05 0.14 -0.10 -0.04 1.46 1.41 1bhiA16 LYS 5 HG3 -0.05 -0.13 -0.34 -0.04 1.46 0.89 1bhiA16 LYS 5 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1bhiA16 LYS 5 HD3 -0.05 0.02 -0.00 -0.04 1.68 1.61 1bhiA16 LYS 5 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1bhiA16 LYS 5 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 1bhiA16 PRO 6 HA -0.19 0.01 0.33 -0.51 4.44 4.09 1bhiA16 PRO 6 HB2 0.03 0.02 -0.13 -0.04 2.28 2.16 1bhiA16 PRO 6 HB3 0.03 -0.03 0.02 -0.04 2.02 2.01 1bhiA16 PRO 6 HG2 -0.02 0.02 -0.09 -0.04 2.03 1.90 1bhiA16 PRO 6 HG3 -0.02 0.12 -0.09 -0.04 2.03 2.00 1bhiA16 PRO 6 HD2 -0.05 0.11 0.03 -0.04 3.68 3.73 1bhiA16 PRO 6 HD3 -0.05 0.33 -0.58 -0.04 3.65 3.31 1bhiA16 PHE 7 H 0.27 0.38 0.16 -0.55 8.34 8.60 1bhiA16 PHE 7 HA 0.07 0.16 0.60 -0.75 4.62 4.69 1bhiA16 PHE 7 HB2 0.18 -0.01 0.12 -0.04 3.15 3.39 1bhiA16 PHE 7 HB3 0.11 0.00 -0.02 -0.04 3.06 3.11 1bhiA16 PHE 7 HD2 0.05 0.10 -0.15 -0.04 7.28 7.24 1bhiA16 PHE 7 HE2 0.01 0.11 -0.10 -0.04 7.38 7.37 1bhiA16 PHE 7 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1bhiA16 LEU 8 H 0.08 0.35 0.07 -0.55 8.37 8.32 1bhiA16 LEU 8 HA 0.10 0.14 0.77 -0.75 4.35 4.61 1bhiA16 LEU 8 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.49 1bhiA16 LEU 8 HB3 0.03 -0.01 0.05 -0.04 1.64 1.68 1bhiA16 LEU 8 HG 0.01 0.10 -0.35 -0.04 1.64 1.36 1bhiA16 LEU 8 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1bhiA16 LEU 8 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.48 1bhiA16 CYS 9 H 0.19 0.72 0.17 -0.55 8.50 9.04 1bhiA16 CYS 9 HA 0.19 0.03 0.46 -0.75 4.58 4.51 1bhiA16 CYS 9 HB2 0.46 -0.04 0.04 -0.04 2.97 3.39 1bhiA16 CYS 9 HB3 0.37 -0.05 0.15 -0.04 2.97 3.40 1bhiA16 THR 10 H 0.08 0.26 0.23 -0.55 8.28 8.30 1bhiA16 THR 10 HA 0.04 0.04 0.43 -0.75 4.39 4.15 1bhiA16 THR 10 HB 0.03 0.02 0.11 -0.04 4.32 4.45 1bhiA16 THR 10 HG23 0.03 -0.02 0.07 -0.04 1.22 1.26 1bhiA16 ALA 11 H 0.02 0.32 0.35 -0.55 8.40 8.54 1bhiA16 ALA 11 HA -0.04 0.03 0.48 -0.75 4.34 4.06 1bhiA16 ALA 11 HB3 -0.10 -0.02 -0.10 -0.04 1.41 1.14 1bhiA16 PRO 12 HA -0.00 0.11 0.48 -0.51 4.44 4.52 1bhiA16 PRO 12 HB2 -0.00 0.04 0.08 -0.04 2.28 2.36 1bhiA16 PRO 12 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1bhiA16 PRO 12 HG2 -0.03 -0.02 0.15 -0.04 2.03 2.09 1bhiA16 PRO 12 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1bhiA16 PRO 12 HD2 -0.08 0.14 0.21 -0.04 3.68 3.91 1bhiA16 PRO 12 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 1bhiA16 GLY 13 H -0.01 0.14 0.04 -0.55 8.43 8.05 1bhiA16 GLY 13 HA2 0.02 0.17 0.61 -0.51 4.01 4.30 1bhiA16 GLY 13 HA3 0.02 -0.00 0.34 -0.51 4.01 3.86 1bhiA16 CYS 14 H 0.01 0.30 -0.85 -0.55 8.50 7.41 1bhiA16 CYS 14 HA 0.09 0.05 0.47 -0.75 4.58 4.43 1bhiA16 CYS 14 HB2 0.16 0.12 -0.23 -0.04 2.97 2.98 1bhiA16 CYS 14 HB3 0.00 -0.01 -0.13 -0.04 2.97 2.79 1bhiA16 GLY 15 H 0.08 0.09 -0.01 -0.55 8.43 8.05 1bhiA16 GLY 15 HA2 0.07 0.38 0.52 -0.51 4.01 4.47 1bhiA16 GLY 15 HA3 0.03 0.01 0.30 -0.51 4.01 3.83 1bhiA16 GLN 16 H 0.13 0.15 0.05 -0.55 8.47 8.25 1bhiA16 GLN 16 HA -0.19 0.10 0.59 -0.75 4.36 4.10 1bhiA16 GLN 16 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.16 1bhiA16 GLN 16 HB3 -0.43 0.00 0.03 -0.04 2.02 1.58 1bhiA16 GLN 16 HG2 -1.10 0.09 -0.03 -0.04 2.40 1.32 1bhiA16 GLN 16 HG3 -0.30 0.00 0.09 -0.04 2.39 2.15 1bhiA16 GLN 16 HE21 -0.19 0.02 0.01 -0.04 6.97 6.78 1bhiA16 GLN 16 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.72 1bhiA16 ARG 17 H -0.48 0.18 0.22 -0.55 8.46 7.83 1bhiA16 ARG 17 HA -0.11 0.28 1.00 -0.75 4.34 4.76 1bhiA16 ARG 17 HB2 -0.09 0.05 -0.14 -0.04 1.90 1.69 1bhiA16 ARG 17 HB3 -0.16 -0.01 0.01 -0.04 1.80 1.60 1bhiA16 ARG 17 HG2 0.05 0.03 -0.28 -0.04 1.67 1.43 1bhiA16 ARG 17 HG3 -0.01 0.01 -0.23 -0.04 1.67 1.41 1bhiA16 ARG 17 HD2 -0.07 -0.04 -0.50 -0.04 3.22 2.57 1bhiA16 ARG 17 HD3 0.06 0.01 -0.28 -0.04 3.22 2.96 1bhiA16 PHE 18 H 0.24 0.64 0.27 -0.55 8.34 8.94 1bhiA16 PHE 18 HA 0.07 0.18 0.81 -0.75 4.62 4.93 1bhiA16 PHE 18 HB2 0.09 0.11 0.07 -0.04 3.15 3.38 1bhiA16 PHE 18 HB3 0.18 -0.11 0.15 -0.04 3.06 3.23 1bhiA16 PHE 18 HD2 -0.00 0.09 -0.06 -0.04 7.28 7.26 1bhiA16 PHE 18 HE2 -0.24 0.05 -0.14 -0.04 7.38 7.01 1bhiA16 PHE 18 HZ -0.90 0.01 -0.11 -0.04 7.32 6.28 1bhiA16 THR 19 H 0.30 0.19 0.18 -0.55 8.28 8.41 1bhiA16 THR 19 HA 0.29 0.13 0.69 -0.75 4.39 4.75 1bhiA16 THR 19 HB 0.15 0.01 0.08 -0.04 4.32 4.52 1bhiA16 THR 19 HG23 0.12 0.01 0.14 -0.04 1.22 1.44 1bhiA16 ASN 20 H 0.13 0.12 -0.19 -0.55 8.53 8.04 1bhiA16 ASN 20 HA -0.54 0.24 0.77 -0.75 4.76 4.47 1bhiA16 ASN 20 HB2 -0.73 -0.08 0.04 -0.04 2.88 2.07 1bhiA16 ASN 20 HB3 -0.48 -0.10 0.12 -0.04 2.79 2.29 1bhiA16 ASN 20 HD21 -0.15 -0.06 0.11 -0.04 7.03 6.89 1bhiA16 ASN 20 HD22 -0.04 0.06 0.02 -0.04 7.74 7.74 1bhiA16 GLU 21 H -0.95 0.25 0.17 -0.55 8.60 7.53 1bhiA16 GLU 21 HA -0.60 0.17 0.54 -0.75 4.29 3.64 1bhiA16 GLU 21 HB2 -0.18 0.06 0.00 -0.04 2.09 1.93 1bhiA16 GLU 21 HB3 -0.24 0.10 0.08 -0.04 1.99 1.89 1bhiA16 GLU 21 HG2 -0.09 0.10 0.04 -0.04 2.34 2.35 1bhiA16 GLU 21 HG3 -0.47 0.01 0.14 -0.04 2.34 1.97 1bhiA16 ASP 22 H -0.42 0.08 -0.08 -0.55 8.40 7.43 1bhiA16 ASP 22 HA -0.17 0.14 0.41 -0.75 4.63 4.26 1bhiA16 ASP 22 HB2 -0.22 0.06 0.11 -0.04 2.71 2.61 1bhiA16 ASP 22 HB3 -0.47 -0.06 0.08 -0.04 2.70 2.21 1bhiA16 HIS 23 H -0.51 0.07 -0.28 -0.55 8.41 7.14 1bhiA16 HIS 23 HA -0.24 0.11 0.40 -0.75 4.63 4.14 1bhiA16 HIS 23 HB2 -0.24 0.05 0.05 -0.04 3.26 3.08 1bhiA16 HIS 23 HB3 -0.35 0.08 0.03 -0.04 3.20 2.92 1bhiA16 HIS 23 HD2 -0.08 0.04 -0.08 -0.04 6.97 6.80 1bhiA16 HIS 23 HE1 0.01 0.05 -0.00 -0.04 7.75 7.77 1bhiA16 LEU 24 H -0.31 0.13 -0.45 -0.55 8.37 7.20 1bhiA16 LEU 24 HA -0.45 0.08 0.40 -0.75 4.35 3.63 1bhiA16 LEU 24 HB2 -0.01 0.03 0.10 -0.04 1.64 1.73 1bhiA16 LEU 24 HB3 -0.06 0.12 0.08 -0.04 1.64 1.73 1bhiA16 LEU 24 HG 0.14 -0.02 -0.02 -0.04 1.64 1.69 1bhiA16 LEU 24 HD13 0.37 0.02 -0.22 -0.04 0.93 1.06 1bhiA16 LEU 24 HD23 0.19 0.00 -0.12 -0.04 0.89 0.92 1bhiA16 ALA 25 H -0.14 0.40 -0.26 -0.55 8.40 7.85 1bhiA16 ALA 25 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1bhiA16 ALA 25 HB3 -0.06 0.04 0.13 -0.04 1.41 1.48 1bhiA16 VAL 26 H -0.06 0.44 -0.01 -0.55 8.24 8.07 1bhiA16 VAL 26 HA 0.04 0.06 0.38 -0.75 4.13 3.86 1bhiA16 VAL 26 HB -0.03 0.03 0.02 -0.04 2.12 2.10 1bhiA16 VAL 26 HG13 -0.01 0.02 0.04 -0.04 0.97 0.99 1bhiA16 VAL 26 HG23 -0.06 0.02 0.05 -0.04 0.95 0.93 1bhiA16 HIS 27 H -0.07 0.37 -0.37 -0.55 8.41 7.79 1bhiA16 HIS 27 HA -0.12 0.04 0.40 -0.75 4.63 4.20 1bhiA16 HIS 27 HB2 -0.32 0.01 0.09 -0.04 3.26 3.00 1bhiA16 HIS 27 HB3 -0.29 0.06 0.16 -0.04 3.20 3.09 1bhiA16 HIS 27 HD2 0.27 0.03 -0.12 -0.04 6.97 7.10 1bhiA16 HIS 27 HE1 0.19 -0.02 -0.01 -0.04 7.75 7.87 1bhiA16 LYS 28 H 0.05 0.59 -0.18 -0.55 8.42 8.33 1bhiA16 LYS 28 HA 0.13 0.01 0.45 -0.75 4.32 4.16 1bhiA16 LYS 28 HB2 0.11 0.09 0.15 -0.04 1.87 2.17 1bhiA16 LYS 28 HB3 0.04 0.08 0.15 -0.04 1.79 2.02 1bhiA16 LYS 28 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.40 1bhiA16 LYS 28 HG3 0.08 -0.08 0.06 -0.04 1.46 1.48 1bhiA16 LYS 28 HD2 0.14 0.00 0.01 -0.04 1.69 1.80 1bhiA16 LYS 28 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 1bhiA16 LYS 28 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1bhiA16 LYS 28 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 1bhiA16 HIS 29 H 0.08 0.59 -0.17 -0.55 8.41 8.36 1bhiA16 HIS 29 HA -0.02 0.02 0.31 -0.75 4.63 4.19 1bhiA16 HIS 29 HB2 -0.03 0.00 0.07 -0.04 3.26 3.26 1bhiA16 HIS 29 HB3 -0.05 0.12 0.08 -0.04 3.20 3.30 1bhiA16 HIS 29 HD2 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1bhiA16 HIS 29 HE1 -0.01 0.02 0.05 -0.04 7.75 7.76 1bhiA16 LYS 30 H -0.08 0.41 -0.37 -0.55 8.42 7.82 1bhiA16 LYS 30 HA -0.16 0.06 0.35 -0.75 4.32 3.81 1bhiA16 LYS 30 HB2 -0.19 0.04 0.13 -0.04 1.87 1.81 1bhiA16 LYS 30 HB3 -0.40 0.08 0.07 -0.04 1.79 1.50 1bhiA16 LYS 30 HG2 -0.21 -0.08 0.01 -0.04 1.46 1.14 1bhiA16 LYS 30 HG3 -0.22 0.01 0.05 -0.04 1.46 1.26 1bhiA16 LYS 30 HD2 -0.19 0.01 0.02 -0.04 1.69 1.48 1bhiA16 LYS 30 HD3 -0.15 -0.09 0.01 -0.04 1.68 1.40 1bhiA16 LYS 30 HE2 -0.19 -0.02 0.01 -0.04 2.99 2.76 1bhiA16 LYS 30 HE3 -0.24 -0.10 0.06 -0.04 2.99 2.67 1bhiA16 HIS 31 H -0.16 0.29 -0.39 -0.55 8.41 7.61 1bhiA16 HIS 31 HA -0.06 0.02 0.52 -0.75 4.63 4.36 1bhiA16 HIS 31 HB2 -0.07 0.17 0.24 -0.04 3.26 3.56 1bhiA16 HIS 31 HB3 -0.04 -0.07 0.02 -0.04 3.20 3.08 1bhiA16 HIS 31 HD2 -0.28 -0.03 -0.10 -0.04 6.97 6.51 1bhiA16 HIS 31 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 1bhiA16 GLU 32 H 0.11 0.62 0.01 -0.55 8.60 8.80 1bhiA16 GLU 32 HA 0.06 0.02 0.57 -0.75 4.29 4.20 1bhiA16 GLU 32 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 1bhiA16 GLU 32 HB3 0.03 -0.05 0.16 -0.04 1.99 2.08 1bhiA16 GLU 32 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1bhiA16 GLU 32 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 1bhiA16 MET 33 H 0.06 0.50 -0.80 -0.55 8.47 7.68 1bhiA16 MET 33 HA 0.13 0.15 0.50 -0.75 4.52 4.54 1bhiA16 MET 33 HB2 -0.02 -0.15 -0.01 -0.04 2.15 1.93 1bhiA16 MET 33 HB3 -0.05 0.22 0.08 -0.04 2.03 2.24 1bhiA16 MET 33 HG2 0.03 0.19 0.02 -0.04 2.63 2.84 1bhiA16 MET 33 HG3 0.05 -0.23 -0.33 -0.04 2.56 2.00 1bhiA16 MET 33 HE3 0.10 -0.03 -0.06 -0.04 2.10 2.07 1bhiA16 THR 34 H 0.06 0.20 -0.15 -0.55 8.28 7.84 1bhiA16 THR 34 HA 0.04 0.02 0.32 -0.75 4.39 4.02 1bhiA16 THR 34 HB 0.05 0.09 0.24 -0.04 4.32 4.66 1bhiA16 THR 34 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1bhiA16 LEU 35 H 0.05 0.37 -0.50 -0.55 8.37 7.74 1bhiA16 LEU 35 HA 0.06 0.12 0.53 -0.75 4.35 4.30 1bhiA16 LEU 35 HB2 0.03 -0.01 -0.30 -0.04 1.64 1.33 1bhiA16 LEU 35 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.54 1bhiA16 LEU 35 HG 0.03 0.14 0.14 -0.04 1.64 1.91 1bhiA16 LEU 35 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1bhiA16 LEU 35 HD23 0.03 -0.02 0.10 -0.04 0.89 0.95 1bhiA16 LYS 36 H 0.04 0.21 -0.01 -0.55 8.42 8.10 1bhiA16 LYS 36 HA 0.03 0.00 0.48 -0.75 4.32 4.08 1bhiA16 LYS 36 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.97 1bhiA16 LYS 36 HB3 -0.07 0.08 0.21 -0.04 1.79 1.97 1bhiA16 LYS 36 HG2 -0.12 0.00 0.01 -0.04 1.46 1.31 1bhiA16 LYS 36 HG3 -0.07 0.17 -0.13 -0.04 1.46 1.39 1bhiA16 LYS 36 HD2 0.00 -0.10 -0.01 -0.04 1.69 1.54 1bhiA16 LYS 36 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1bhiA16 LYS 36 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1bhiA16 LYS 36 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1bhiA16 PHE 37 H 0.18 0.49 0.21 -0.55 8.34 8.66 1bhiA16 PHE 37 HA -0.02 0.09 0.33 -0.75 4.62 4.26 1bhiA16 PHE 37 HB2 -0.01 0.06 0.08 -0.04 3.15 3.24 1bhiA16 PHE 37 HB3 -0.01 -0.11 0.12 -0.04 3.06 3.02 1bhiA16 PHE 37 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 1bhiA16 PHE 37 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1bhiA16 PHE 37 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1bhiA16 GLY 38 H 0.15 -0.00 -0.13 -0.55 8.43 7.90 1bhiA16 GLY 38 HA2 -0.10 0.27 0.64 -0.51 4.01 4.30 1bhiA16 GLY 38 HA3 0.06 0.01 0.12 -0.51 4.01 3.69