============================================================================= 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 -8.505 -1.670 3.082 -99.200 -91.000 PHE 18 1.000 -2.483 4.008 -0.227 -99.200 -91.000 HIS 23 0.900 -7.323 3.400 -4.200 -99.200 -91.000 HIS 27 0.900 2.159 2.799 -0.929 -99.200 -91.000 HIS 29 0.900 4.282 -4.704 -8.523 -99.200 -91.000 HIS 31 0.900 6.522 1.135 -0.428 -99.200 -91.000 PHE 37 1.000 8.653 5.216 -15.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA5 MET 1 HA 0.01 0.02 0.17 -0.75 4.52 3.97 1bhiA5 MET 1 HB2 0.03 -0.12 0.02 -0.04 2.15 2.04 1bhiA5 MET 1 HB3 0.02 0.01 0.14 -0.04 2.03 2.16 1bhiA5 MET 1 HG2 0.02 0.03 0.06 -0.04 2.63 2.70 1bhiA5 MET 1 HG3 0.04 0.00 0.04 -0.04 2.56 2.60 1bhiA5 MET 1 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 1bhiA5 SER 2 H 0.01 0.31 0.03 -0.55 8.46 8.26 1bhiA5 SER 2 HA -0.00 0.03 0.38 -0.75 4.49 4.14 1bhiA5 SER 2 HB2 0.00 0.11 0.32 -0.04 3.95 4.34 1bhiA5 SER 2 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 1bhiA5 ASP 3 H 0.01 0.57 -0.28 -0.55 8.40 8.15 1bhiA5 ASP 3 HA 0.01 0.05 0.42 -0.75 4.63 4.35 1bhiA5 ASP 3 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 1bhiA5 ASP 3 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 1bhiA5 ASP 4 H 0.03 -0.01 -0.24 -0.55 8.40 7.63 1bhiA5 ASP 4 HA 0.08 -0.01 0.42 -0.75 4.63 4.36 1bhiA5 ASP 4 HB2 0.12 0.24 0.14 -0.04 2.71 3.17 1bhiA5 ASP 4 HB3 0.07 -0.08 0.08 -0.04 2.70 2.73 1bhiA5 LYS 5 H -0.03 0.09 0.20 -0.55 8.42 8.13 1bhiA5 LYS 5 HA -0.15 0.25 0.84 -0.75 4.32 4.51 1bhiA5 LYS 5 HB2 -0.58 -0.11 0.03 -0.04 1.87 1.17 1bhiA5 LYS 5 HB3 -0.33 0.04 0.00 -0.04 1.79 1.46 1bhiA5 LYS 5 HG2 -0.07 0.15 -0.25 -0.04 1.46 1.25 1bhiA5 LYS 5 HG3 -0.10 -0.08 -0.01 -0.04 1.46 1.24 1bhiA5 LYS 5 HD2 -0.06 -0.07 -0.01 -0.04 1.69 1.51 1bhiA5 LYS 5 HD3 -0.11 -0.03 0.03 -0.04 1.68 1.52 1bhiA5 LYS 5 HE2 -0.05 -0.11 0.01 -0.04 2.99 2.80 1bhiA5 LYS 5 HE3 -0.06 0.17 -0.04 -0.04 2.99 3.01 1bhiA5 PRO 6 HA -0.04 0.13 0.43 -0.51 4.44 4.45 1bhiA5 PRO 6 HB2 -0.06 -0.01 0.00 -0.04 2.28 2.17 1bhiA5 PRO 6 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 1bhiA5 PRO 6 HG2 -0.09 0.01 0.12 -0.04 2.03 2.03 1bhiA5 PRO 6 HG3 -0.06 0.05 0.07 -0.04 2.03 2.05 1bhiA5 PRO 6 HD2 -0.17 0.09 0.19 -0.04 3.68 3.74 1bhiA5 PRO 6 HD3 -0.10 0.22 0.18 -0.04 3.65 3.91 1bhiA5 PHE 7 H 0.21 0.66 0.28 -0.55 8.34 8.94 1bhiA5 PHE 7 HA 0.07 0.13 0.66 -0.75 4.62 4.72 1bhiA5 PHE 7 HB2 0.17 -0.06 0.06 -0.04 3.15 3.28 1bhiA5 PHE 7 HB3 0.11 -0.01 -0.04 -0.04 3.06 3.08 1bhiA5 PHE 7 HD2 0.06 0.05 -0.24 -0.04 7.28 7.10 1bhiA5 PHE 7 HE2 0.01 0.10 -0.00 -0.04 7.38 7.44 1bhiA5 PHE 7 HZ 0.00 0.01 0.03 -0.04 7.32 7.33 1bhiA5 LEU 8 H 0.09 0.29 0.09 -0.55 8.37 8.29 1bhiA5 LEU 8 HA 0.10 0.15 0.69 -0.75 4.35 4.54 1bhiA5 LEU 8 HB2 0.02 0.01 -0.06 -0.04 1.64 1.57 1bhiA5 LEU 8 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 1bhiA5 LEU 8 HG 0.03 0.13 -0.32 -0.04 1.64 1.45 1bhiA5 LEU 8 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.79 1bhiA5 LEU 8 HD23 0.04 -0.03 -0.36 -0.04 0.89 0.51 1bhiA5 CYS 9 H 0.22 0.75 0.24 -0.55 8.50 9.16 1bhiA5 CYS 9 HA 0.19 0.02 0.51 -0.75 4.58 4.56 1bhiA5 CYS 9 HB2 0.48 -0.03 0.06 -0.04 2.97 3.43 1bhiA5 CYS 9 HB3 0.41 -0.00 0.19 -0.04 2.97 3.52 1bhiA5 THR 10 H 0.09 0.22 0.20 -0.55 8.28 8.24 1bhiA5 THR 10 HA 0.04 0.01 0.34 -0.75 4.39 4.03 1bhiA5 THR 10 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 1bhiA5 THR 10 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 1bhiA5 ALA 11 H 0.03 0.28 0.33 -0.55 8.40 8.49 1bhiA5 ALA 11 HA -0.04 0.14 0.54 -0.75 4.34 4.23 1bhiA5 ALA 11 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.23 1bhiA5 PRO 12 HA -0.00 0.14 0.43 -0.51 4.44 4.50 1bhiA5 PRO 12 HB2 -0.00 0.06 0.11 -0.04 2.28 2.41 1bhiA5 PRO 12 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1bhiA5 PRO 12 HG2 -0.02 -0.04 0.15 -0.04 2.03 2.07 1bhiA5 PRO 12 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1bhiA5 PRO 12 HD2 -0.07 0.14 0.18 -0.04 3.68 3.89 1bhiA5 PRO 12 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 1bhiA5 GLY 13 H -0.00 0.15 0.05 -0.55 8.43 8.08 1bhiA5 GLY 13 HA2 0.02 0.15 0.41 -0.51 4.01 4.07 1bhiA5 GLY 13 HA3 0.02 0.02 0.36 -0.51 4.01 3.89 1bhiA5 CYS 14 H 0.03 0.33 -1.19 -0.55 8.50 7.13 1bhiA5 CYS 14 HA 0.10 0.14 0.53 -0.75 4.58 4.60 1bhiA5 CYS 14 HB2 0.16 0.11 -0.20 -0.04 2.97 2.99 1bhiA5 CYS 14 HB3 0.06 -0.13 -0.08 -0.04 2.97 2.79 1bhiA5 GLY 15 H 0.07 0.03 0.01 -0.55 8.43 7.99 1bhiA5 GLY 15 HA2 0.07 0.17 0.41 -0.51 4.01 4.14 1bhiA5 GLY 15 HA3 0.03 0.05 0.40 -0.51 4.01 3.98 1bhiA5 GLN 16 H 0.17 0.01 -0.18 -0.55 8.47 7.92 1bhiA5 GLN 16 HA -0.16 0.16 0.61 -0.75 4.36 4.22 1bhiA5 GLN 16 HB2 -0.12 -0.06 0.02 -0.04 2.15 1.95 1bhiA5 GLN 16 HB3 -0.65 0.01 -0.04 -0.04 2.02 1.30 1bhiA5 GLN 16 HG2 -0.13 0.02 0.01 -0.04 2.40 2.26 1bhiA5 GLN 16 HG3 0.04 0.09 -0.16 -0.04 2.39 2.32 1bhiA5 GLN 16 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.02 1bhiA5 GLN 16 HE22 -0.15 0.00 -0.02 -0.04 7.69 7.48 1bhiA5 ARG 17 H -0.47 0.22 0.20 -0.55 8.46 7.86 1bhiA5 ARG 17 HA -0.06 0.29 0.95 -0.75 4.34 4.77 1bhiA5 ARG 17 HB2 -0.07 0.04 -0.18 -0.04 1.90 1.65 1bhiA5 ARG 17 HB3 -0.14 -0.01 -0.01 -0.04 1.80 1.61 1bhiA5 ARG 17 HG2 0.06 -0.00 -0.35 -0.04 1.67 1.33 1bhiA5 ARG 17 HG3 -0.01 0.01 -0.28 -0.04 1.67 1.35 1bhiA5 ARG 17 HD2 -0.05 -0.04 -0.57 -0.04 3.22 2.53 1bhiA5 ARG 17 HD3 0.01 -0.02 -0.22 -0.04 3.22 2.95 1bhiA5 PHE 18 H 0.27 0.54 0.22 -0.55 8.34 8.82 1bhiA5 PHE 18 HA 0.10 0.19 0.83 -0.75 4.62 4.99 1bhiA5 PHE 18 HB2 0.15 0.08 0.02 -0.04 3.15 3.36 1bhiA5 PHE 18 HB3 0.25 -0.12 0.14 -0.04 3.06 3.29 1bhiA5 PHE 18 HD2 0.03 0.08 -0.07 -0.04 7.28 7.28 1bhiA5 PHE 18 HE2 -0.19 0.04 -0.15 -0.04 7.38 7.03 1bhiA5 PHE 18 HZ -1.00 0.02 -0.12 -0.04 7.32 6.18 1bhiA5 THR 19 H 0.35 0.15 0.17 -0.55 8.28 8.41 1bhiA5 THR 19 HA 0.22 0.21 0.54 -0.75 4.39 4.61 1bhiA5 THR 19 HB 0.13 0.06 0.04 -0.04 4.32 4.50 1bhiA5 THR 19 HG23 0.21 -0.00 0.03 -0.04 1.22 1.42 1bhiA5 ASN 20 H 0.22 0.06 -0.03 -0.55 8.53 8.23 1bhiA5 ASN 20 HA -0.09 0.26 0.90 -0.75 4.76 5.08 1bhiA5 ASN 20 HB2 -0.83 -0.03 0.10 -0.04 2.88 2.07 1bhiA5 ASN 20 HB3 -0.42 -0.13 0.08 -0.04 2.79 2.28 1bhiA5 ASN 20 HD21 -0.10 -0.07 0.10 -0.04 7.03 6.93 1bhiA5 ASN 20 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1bhiA5 GLU 21 H -0.88 0.28 0.16 -0.55 8.60 7.61 1bhiA5 GLU 21 HA -0.73 0.14 0.45 -0.75 4.29 3.39 1bhiA5 GLU 21 HB2 -0.40 0.06 0.07 -0.04 2.09 1.78 1bhiA5 GLU 21 HB3 -1.27 0.10 0.10 -0.04 1.99 0.88 1bhiA5 GLU 21 HG2 -0.41 -0.07 0.13 -0.04 2.34 1.95 1bhiA5 GLU 21 HG3 -0.28 0.02 -0.16 -0.04 2.34 1.88 1bhiA5 ASP 22 H -0.38 0.08 -0.23 -0.55 8.40 7.33 1bhiA5 ASP 22 HA -0.17 0.12 0.40 -0.75 4.63 4.24 1bhiA5 ASP 22 HB2 -0.38 -0.03 0.03 -0.04 2.71 2.29 1bhiA5 ASP 22 HB3 -0.12 0.08 0.02 -0.04 2.70 2.64 1bhiA5 HIS 23 H -0.44 0.16 -0.29 -0.55 8.41 7.29 1bhiA5 HIS 23 HA -0.22 0.09 0.43 -0.75 4.63 4.17 1bhiA5 HIS 23 HB2 -0.22 0.10 0.09 -0.04 3.26 3.19 1bhiA5 HIS 23 HB3 -0.37 0.06 0.05 -0.04 3.20 2.90 1bhiA5 HIS 23 HD2 -0.06 0.02 -0.11 -0.04 6.97 6.78 1bhiA5 HIS 23 HE1 0.05 0.05 0.02 -0.04 7.75 7.82 1bhiA5 LEU 24 H -0.27 0.16 -0.37 -0.55 8.37 7.34 1bhiA5 LEU 24 HA -0.35 0.07 0.42 -0.75 4.35 3.74 1bhiA5 LEU 24 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.65 1bhiA5 LEU 24 HB3 -0.10 0.12 0.08 -0.04 1.64 1.70 1bhiA5 LEU 24 HG 0.14 -0.05 0.00 -0.04 1.64 1.69 1bhiA5 LEU 24 HD13 0.39 0.01 -0.18 -0.04 0.93 1.10 1bhiA5 LEU 24 HD23 0.14 0.00 -0.12 -0.04 0.89 0.88 1bhiA5 ALA 25 H -0.14 0.45 -0.23 -0.55 8.40 7.94 1bhiA5 ALA 25 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1bhiA5 ALA 25 HB3 -0.07 0.04 0.12 -0.04 1.41 1.46 1bhiA5 VAL 26 H -0.05 0.42 -0.03 -0.55 8.24 8.03 1bhiA5 VAL 26 HA 0.06 0.04 0.37 -0.75 4.13 3.85 1bhiA5 VAL 26 HB 0.01 0.00 0.02 -0.04 2.12 2.11 1bhiA5 VAL 26 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 1bhiA5 VAL 26 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 1bhiA5 HIS 27 H -0.04 0.35 -0.43 -0.55 8.41 7.74 1bhiA5 HIS 27 HA -0.11 0.04 0.38 -0.75 4.63 4.18 1bhiA5 HIS 27 HB2 -0.38 0.07 0.10 -0.04 3.26 3.02 1bhiA5 HIS 27 HB3 -0.21 0.06 0.17 -0.04 3.20 3.17 1bhiA5 HIS 27 HD2 0.31 0.01 -0.09 -0.04 6.97 7.15 1bhiA5 HIS 27 HE1 0.24 0.02 -0.04 -0.04 7.75 7.92 1bhiA5 LYS 28 H 0.06 0.69 -0.07 -0.55 8.42 8.54 1bhiA5 LYS 28 HA 0.11 0.01 0.43 -0.75 4.32 4.12 1bhiA5 LYS 28 HB2 0.05 0.13 0.21 -0.04 1.87 2.23 1bhiA5 LYS 28 HB3 0.07 -0.05 0.01 -0.04 1.79 1.79 1bhiA5 LYS 28 HG2 0.15 -0.04 0.03 -0.04 1.46 1.56 1bhiA5 LYS 28 HG3 0.16 0.12 0.09 -0.04 1.46 1.79 1bhiA5 LYS 28 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 1bhiA5 LYS 28 HD3 0.11 -0.05 -0.03 -0.04 1.68 1.67 1bhiA5 LYS 28 HE2 0.03 0.01 -0.28 -0.04 2.99 2.71 1bhiA5 LYS 28 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1bhiA5 HIS 29 H 0.09 0.63 -0.16 -0.55 8.41 8.43 1bhiA5 HIS 29 HA -0.02 0.05 0.28 -0.75 4.63 4.20 1bhiA5 HIS 29 HB2 -0.03 0.00 0.06 -0.04 3.26 3.26 1bhiA5 HIS 29 HB3 -0.04 0.11 0.09 -0.04 3.20 3.32 1bhiA5 HIS 29 HD2 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1bhiA5 HIS 29 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1bhiA5 LYS 30 H -0.12 0.39 -0.47 -0.55 8.42 7.67 1bhiA5 LYS 30 HA -0.26 -0.08 0.37 -0.75 4.32 3.61 1bhiA5 LYS 30 HB2 -0.17 0.12 0.15 -0.04 1.87 1.93 1bhiA5 LYS 30 HB3 -0.40 0.08 0.03 -0.04 1.79 1.46 1bhiA5 LYS 30 HG2 -0.15 -0.05 0.07 -0.04 1.46 1.29 1bhiA5 LYS 30 HG3 -0.12 -0.10 0.06 -0.04 1.46 1.25 1bhiA5 LYS 30 HD2 -0.03 0.05 0.02 -0.04 1.69 1.69 1bhiA5 LYS 30 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 1bhiA5 LYS 30 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1bhiA5 LYS 30 HE3 -0.21 0.03 -0.04 -0.04 2.99 2.73 1bhiA5 HIS 31 H -0.18 0.31 -0.34 -0.55 8.41 7.66 1bhiA5 HIS 31 HA -0.07 0.03 0.59 -0.75 4.63 4.42 1bhiA5 HIS 31 HB2 -0.08 0.11 0.25 -0.04 3.26 3.50 1bhiA5 HIS 31 HB3 -0.05 -0.05 0.03 -0.04 3.20 3.09 1bhiA5 HIS 31 HD2 -0.35 -0.05 -0.13 -0.04 6.97 6.40 1bhiA5 HIS 31 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 1bhiA5 GLU 32 H 0.08 0.65 0.07 -0.55 8.60 8.86 1bhiA5 GLU 32 HA 0.04 0.09 0.59 -0.75 4.29 4.26 1bhiA5 GLU 32 HB2 0.08 0.01 0.12 -0.04 2.09 2.26 1bhiA5 GLU 32 HB3 0.06 -0.04 0.17 -0.04 1.99 2.15 1bhiA5 GLU 32 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1bhiA5 GLU 32 HG3 0.04 0.01 -0.03 -0.04 2.34 2.33 1bhiA5 MET 33 H -0.01 0.44 -0.78 -0.55 8.47 7.57 1bhiA5 MET 33 HA -0.07 0.09 0.57 -0.75 4.52 4.36 1bhiA5 MET 33 HB2 -0.12 -0.37 0.08 -0.04 2.15 1.70 1bhiA5 MET 33 HB3 -0.18 0.16 0.04 -0.04 2.03 2.00 1bhiA5 MET 33 HG2 -0.06 0.02 -0.00 -0.04 2.63 2.54 1bhiA5 MET 33 HG3 -0.03 0.17 -0.05 -0.04 2.56 2.61 1bhiA5 MET 33 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 1bhiA5 THR 34 H -0.02 -0.12 0.12 -0.55 8.28 7.72 1bhiA5 THR 34 HA 0.01 0.23 0.78 -0.75 4.39 4.65 1bhiA5 THR 34 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1bhiA5 THR 34 HG23 0.04 0.03 -0.16 -0.04 1.22 1.08 1bhiA5 LEU 35 H 0.01 -0.02 0.21 -0.55 8.37 8.02 1bhiA5 LEU 35 HA 0.01 0.20 0.77 -0.75 4.35 4.58 1bhiA5 LEU 35 HB2 0.02 -0.02 0.07 -0.04 1.64 1.68 1bhiA5 LEU 35 HB3 0.03 -0.07 0.16 -0.04 1.64 1.72 1bhiA5 LEU 35 HG 0.05 0.24 -0.11 -0.04 1.64 1.77 1bhiA5 LEU 35 HD13 0.02 -0.01 0.07 -0.04 0.93 0.98 1bhiA5 LEU 35 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1bhiA5 LYS 36 H -0.02 -0.15 0.13 -0.55 8.42 7.83 1bhiA5 LYS 36 HA -0.03 0.02 0.30 -0.75 4.32 3.86 1bhiA5 LYS 36 HB2 -0.03 -0.17 0.14 -0.04 1.87 1.77 1bhiA5 LYS 36 HB3 -0.06 0.03 -0.08 -0.04 1.79 1.64 1bhiA5 LYS 36 HG2 -0.02 0.05 -0.62 -0.04 1.46 0.82 1bhiA5 LYS 36 HG3 -0.01 0.17 -0.16 -0.04 1.46 1.41 1bhiA5 LYS 36 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.57 1bhiA5 LYS 36 HD3 -0.03 0.05 -0.13 -0.04 1.68 1.53 1bhiA5 LYS 36 HE2 -0.06 0.10 -0.17 -0.04 2.99 2.82 1bhiA5 LYS 36 HE3 -0.05 -0.24 -0.37 -0.04 2.99 2.29 1bhiA5 PHE 37 H 0.07 -0.03 0.13 -0.55 8.34 7.95 1bhiA5 PHE 37 HA -0.02 0.18 0.57 -0.75 4.62 4.59 1bhiA5 PHE 37 HB2 -0.02 0.11 -0.15 -0.04 3.15 3.05 1bhiA5 PHE 37 HB3 -0.03 -0.08 -0.00 -0.04 3.06 2.91 1bhiA5 PHE 37 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 1bhiA5 PHE 37 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.30 1bhiA5 PHE 37 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1bhiA5 GLY 38 H 0.12 0.09 0.10 -0.55 8.43 8.19 1bhiA5 GLY 38 HA2 -0.11 0.24 0.51 -0.51 4.01 4.14 1bhiA5 GLY 38 HA3 0.00 0.07 0.17 -0.51 4.01 3.74