============================================================================= 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 -8.687 -0.975 2.711 -99.200 -91.000 PHE 18 1.000 -2.598 4.124 -0.321 -99.200 -91.000 HIS 23 0.900 -7.276 3.445 -4.362 -99.200 -91.000 HIS 27 0.900 2.062 2.870 -0.924 -99.200 -91.000 HIS 29 0.900 4.096 -5.389 -7.977 -99.200 -91.000 HIS 31 0.900 6.477 1.267 -0.650 -99.200 -91.000 PHE 37 1.000 10.404 3.581 -15.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA2 MET 1 HA -0.04 -0.07 0.13 -0.75 4.52 3.80 1bhiA2 MET 1 HB2 -0.05 -0.01 -0.03 -0.04 2.15 2.02 1bhiA2 MET 1 HB3 -0.04 -0.07 -0.05 -0.04 2.03 1.83 1bhiA2 MET 1 HG2 -0.03 -0.01 0.01 -0.04 2.63 2.56 1bhiA2 MET 1 HG3 -0.02 -0.02 0.04 -0.04 2.56 2.52 1bhiA2 MET 1 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.04 1bhiA2 SER 2 H -0.03 0.05 0.02 -0.55 8.46 7.96 1bhiA2 SER 2 HA -0.02 -0.00 0.28 -0.75 4.49 3.99 1bhiA2 SER 2 HB2 -0.06 0.22 -0.12 -0.04 3.95 3.94 1bhiA2 SER 2 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 1bhiA2 ASP 3 H -0.02 0.11 0.06 -0.55 8.40 7.99 1bhiA2 ASP 3 HA 0.04 0.04 0.53 -0.75 4.63 4.48 1bhiA2 ASP 3 HB2 0.09 0.04 0.29 -0.04 2.71 3.10 1bhiA2 ASP 3 HB3 0.13 0.07 0.23 -0.04 2.70 3.09 1bhiA2 ASP 4 H 0.00 0.43 0.02 -0.55 8.40 8.30 1bhiA2 ASP 4 HA 0.00 -0.02 0.31 -0.75 4.63 4.17 1bhiA2 ASP 4 HB2 0.09 -0.07 -0.03 -0.04 2.71 2.67 1bhiA2 ASP 4 HB3 0.21 0.13 0.13 -0.04 2.70 3.13 1bhiA2 LYS 5 H -0.37 0.41 0.35 -0.55 8.42 8.26 1bhiA2 LYS 5 HA -0.24 0.34 0.74 -0.75 4.32 4.40 1bhiA2 LYS 5 HB2 -0.50 -0.14 -0.03 -0.04 1.87 1.16 1bhiA2 LYS 5 HB3 -0.26 0.03 -0.03 -0.04 1.79 1.49 1bhiA2 LYS 5 HG2 -0.08 0.21 -0.11 -0.04 1.46 1.44 1bhiA2 LYS 5 HG3 -0.02 -0.14 -0.40 -0.04 1.46 0.86 1bhiA2 LYS 5 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.63 1bhiA2 LYS 5 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1bhiA2 LYS 5 HE2 0.20 -0.00 -0.07 -0.04 2.99 3.08 1bhiA2 LYS 5 HE3 0.11 -0.02 -0.04 -0.04 2.99 3.00 1bhiA2 PRO 6 HA -0.25 0.04 0.45 -0.51 4.44 4.18 1bhiA2 PRO 6 HB2 -0.08 -0.03 0.08 -0.04 2.28 2.21 1bhiA2 PRO 6 HB3 -0.10 0.01 0.05 -0.04 2.02 1.94 1bhiA2 PRO 6 HG2 -0.09 -0.00 0.12 -0.04 2.03 2.01 1bhiA2 PRO 6 HG3 -0.09 0.04 0.05 -0.04 2.03 1.98 1bhiA2 PRO 6 HD2 -0.18 0.05 0.18 -0.04 3.68 3.68 1bhiA2 PRO 6 HD3 -0.17 0.36 0.12 -0.04 3.65 3.92 1bhiA2 PHE 7 H -0.16 0.30 0.22 -0.55 8.34 8.15 1bhiA2 PHE 7 HA 0.07 0.16 0.56 -0.75 4.62 4.65 1bhiA2 PHE 7 HB2 0.16 -0.02 0.15 -0.04 3.15 3.40 1bhiA2 PHE 7 HB3 0.12 -0.06 -0.02 -0.04 3.06 3.06 1bhiA2 PHE 7 HD2 0.04 0.06 -0.22 -0.04 7.28 7.12 1bhiA2 PHE 7 HE2 -0.00 0.14 -0.10 -0.04 7.38 7.38 1bhiA2 PHE 7 HZ -0.01 -0.02 0.07 -0.04 7.32 7.32 1bhiA2 LEU 8 H 0.09 0.45 -0.16 -0.55 8.37 8.20 1bhiA2 LEU 8 HA 0.10 0.15 0.75 -0.75 4.35 4.59 1bhiA2 LEU 8 HB2 0.03 -0.06 -0.06 -0.04 1.64 1.50 1bhiA2 LEU 8 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 1bhiA2 LEU 8 HG 0.05 0.11 -0.36 -0.04 1.64 1.40 1bhiA2 LEU 8 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1bhiA2 LEU 8 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1bhiA2 CYS 9 H 0.19 0.66 0.20 -0.55 8.50 9.01 1bhiA2 CYS 9 HA 0.20 -0.02 0.40 -0.75 4.58 4.41 1bhiA2 CYS 9 HB2 0.45 -0.04 0.01 -0.04 2.97 3.34 1bhiA2 CYS 9 HB3 0.31 -0.07 0.08 -0.04 2.97 3.25 1bhiA2 THR 10 H 0.11 0.11 0.17 -0.55 8.28 8.12 1bhiA2 THR 10 HA 0.04 0.15 0.79 -0.75 4.39 4.61 1bhiA2 THR 10 HB 0.04 0.03 0.08 -0.04 4.32 4.43 1bhiA2 THR 10 HG23 0.06 -0.00 0.15 -0.04 1.22 1.39 1bhiA2 ALA 11 H 0.01 0.42 0.28 -0.55 8.40 8.55 1bhiA2 ALA 11 HA -0.07 0.08 0.54 -0.75 4.34 4.14 1bhiA2 ALA 11 HB3 -0.23 -0.01 -0.12 -0.04 1.41 1.00 1bhiA2 PRO 12 HA -0.02 0.11 0.46 -0.51 4.44 4.48 1bhiA2 PRO 12 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 1bhiA2 PRO 12 HB3 -0.02 0.05 0.12 -0.04 2.02 2.12 1bhiA2 PRO 12 HG2 -0.06 -0.02 0.15 -0.04 2.03 2.05 1bhiA2 PRO 12 HG3 -0.04 0.08 0.10 -0.04 2.03 2.14 1bhiA2 PRO 12 HD2 -0.14 0.14 0.19 -0.04 3.68 3.82 1bhiA2 PRO 12 HD3 -0.06 0.16 0.18 -0.04 3.65 3.89 1bhiA2 GLY 13 H -0.05 0.15 0.05 -0.55 8.43 8.03 1bhiA2 GLY 13 HA2 -0.01 0.15 0.53 -0.51 4.01 4.18 1bhiA2 GLY 13 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 1bhiA2 CYS 14 H -0.04 0.36 -1.02 -0.55 8.50 7.26 1bhiA2 CYS 14 HA 0.05 0.04 0.46 -0.75 4.58 4.38 1bhiA2 CYS 14 HB2 0.01 0.12 -0.29 -0.04 2.97 2.77 1bhiA2 CYS 14 HB3 -0.26 -0.02 -0.17 -0.04 2.97 2.48 1bhiA2 GLY 15 H 0.08 0.09 -0.02 -0.55 8.43 8.03 1bhiA2 GLY 15 HA2 0.09 0.38 0.61 -0.51 4.01 4.58 1bhiA2 GLY 15 HA3 0.03 0.03 0.37 -0.51 4.01 3.93 1bhiA2 GLN 16 H 0.16 0.09 0.05 -0.55 8.47 8.22 1bhiA2 GLN 16 HA -0.14 0.11 0.59 -0.75 4.36 4.17 1bhiA2 GLN 16 HB2 -0.24 -0.01 0.07 -0.04 2.15 1.92 1bhiA2 GLN 16 HB3 -0.63 0.07 0.06 -0.04 2.02 1.48 1bhiA2 GLN 16 HG2 -0.09 0.04 0.06 -0.04 2.40 2.36 1bhiA2 GLN 16 HG3 0.07 -0.11 0.02 -0.04 2.39 2.33 1bhiA2 GLN 16 HE21 0.16 0.01 0.00 -0.04 6.97 7.10 1bhiA2 GLN 16 HE22 -0.15 0.02 0.02 -0.04 7.69 7.54 1bhiA2 ARG 17 H -0.45 0.17 0.25 -0.55 8.46 7.88 1bhiA2 ARG 17 HA -0.03 0.37 0.99 -0.75 4.34 4.91 1bhiA2 ARG 17 HB2 -0.08 0.05 -0.07 -0.04 1.90 1.76 1bhiA2 ARG 17 HB3 -0.14 -0.04 0.03 -0.04 1.80 1.62 1bhiA2 ARG 17 HG2 0.06 0.04 -0.10 -0.04 1.67 1.63 1bhiA2 ARG 17 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.50 1bhiA2 ARG 17 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.01 1bhiA2 ARG 17 HD3 0.01 -0.01 -0.31 -0.04 3.22 2.87 1bhiA2 PHE 18 H 0.26 0.43 0.27 -0.55 8.34 8.74 1bhiA2 PHE 18 HA 0.10 0.18 0.85 -0.75 4.62 4.99 1bhiA2 PHE 18 HB2 0.09 0.08 0.04 -0.04 3.15 3.32 1bhiA2 PHE 18 HB3 0.16 -0.15 0.19 -0.04 3.06 3.22 1bhiA2 PHE 18 HD2 0.04 0.08 -0.08 -0.04 7.28 7.27 1bhiA2 PHE 18 HE2 -0.27 0.03 -0.15 -0.04 7.38 6.94 1bhiA2 PHE 18 HZ -0.77 0.00 -0.09 -0.04 7.32 6.41 1bhiA2 THR 19 H 0.33 0.15 0.20 -0.55 8.28 8.42 1bhiA2 THR 19 HA 0.30 0.24 0.84 -0.75 4.39 5.01 1bhiA2 THR 19 HB 0.13 0.02 0.09 -0.04 4.32 4.52 1bhiA2 THR 19 HG23 0.16 -0.01 -0.00 -0.04 1.22 1.34 1bhiA2 ASN 20 H 0.03 0.09 -0.08 -0.55 8.53 8.02 1bhiA2 ASN 20 HA -0.60 0.24 0.74 -0.75 4.76 4.39 1bhiA2 ASN 20 HB2 -0.98 -0.02 0.02 -0.04 2.88 1.86 1bhiA2 ASN 20 HB3 -0.70 -0.22 0.04 -0.04 2.79 1.87 1bhiA2 ASN 20 HD21 -0.28 -0.14 0.09 -0.04 7.03 6.66 1bhiA2 ASN 20 HD22 -0.13 0.09 0.06 -0.04 7.74 7.72 1bhiA2 GLU 21 H -1.28 0.30 0.15 -0.55 8.60 7.22 1bhiA2 GLU 21 HA -0.61 0.13 0.48 -0.75 4.29 3.54 1bhiA2 GLU 21 HB2 -0.16 0.05 0.04 -0.04 2.09 1.98 1bhiA2 GLU 21 HB3 -0.30 0.12 0.07 -0.04 1.99 1.84 1bhiA2 GLU 21 HG2 -0.40 -0.06 0.14 -0.04 2.34 1.98 1bhiA2 GLU 21 HG3 -0.21 0.00 -0.08 -0.04 2.34 2.01 1bhiA2 ASP 22 H -0.44 0.08 -0.25 -0.55 8.40 7.24 1bhiA2 ASP 22 HA -0.16 0.13 0.41 -0.75 4.63 4.25 1bhiA2 ASP 22 HB2 -0.34 -0.03 0.03 -0.04 2.71 2.33 1bhiA2 ASP 22 HB3 -0.11 0.08 0.03 -0.04 2.70 2.65 1bhiA2 HIS 23 H -0.46 0.15 -0.25 -0.55 8.41 7.30 1bhiA2 HIS 23 HA -0.25 0.09 0.44 -0.75 4.63 4.16 1bhiA2 HIS 23 HB2 -0.34 0.09 0.11 -0.04 3.26 3.09 1bhiA2 HIS 23 HB3 -0.42 0.05 0.05 -0.04 3.20 2.85 1bhiA2 HIS 23 HD2 -0.10 -0.00 -0.12 -0.04 6.97 6.70 1bhiA2 HIS 23 HE1 0.03 0.05 0.00 -0.04 7.75 7.78 1bhiA2 LEU 24 H -0.34 0.22 -0.31 -0.55 8.37 7.39 1bhiA2 LEU 24 HA -0.41 0.06 0.38 -0.75 4.35 3.63 1bhiA2 LEU 24 HB2 -0.07 0.00 0.08 -0.04 1.64 1.61 1bhiA2 LEU 24 HB3 -0.08 0.13 0.05 -0.04 1.64 1.70 1bhiA2 LEU 24 HG 0.12 -0.05 -0.00 -0.04 1.64 1.67 1bhiA2 LEU 24 HD13 0.34 0.01 -0.22 -0.04 0.93 1.02 1bhiA2 LEU 24 HD23 0.17 0.01 -0.15 -0.04 0.89 0.88 1bhiA2 ALA 25 H -0.15 0.39 -0.35 -0.55 8.40 7.75 1bhiA2 ALA 25 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1bhiA2 ALA 25 HB3 -0.08 0.04 0.12 -0.04 1.41 1.46 1bhiA2 VAL 26 H -0.07 0.41 -0.02 -0.55 8.24 8.01 1bhiA2 VAL 26 HA 0.02 0.05 0.39 -0.75 4.13 3.83 1bhiA2 VAL 26 HB -0.03 0.00 0.02 -0.04 2.12 2.08 1bhiA2 VAL 26 HG13 -0.03 0.02 0.05 -0.04 0.97 0.97 1bhiA2 VAL 26 HG23 -0.07 0.02 0.08 -0.04 0.95 0.94 1bhiA2 HIS 27 H -0.06 0.43 -0.31 -0.55 8.41 7.92 1bhiA2 HIS 27 HA -0.14 0.04 0.38 -0.75 4.63 4.15 1bhiA2 HIS 27 HB2 -0.33 0.03 0.09 -0.04 3.26 3.00 1bhiA2 HIS 27 HB3 -0.26 0.04 0.15 -0.04 3.20 3.09 1bhiA2 HIS 27 HD2 0.25 0.03 -0.16 -0.04 6.97 7.05 1bhiA2 HIS 27 HE1 0.29 -0.01 -0.03 -0.04 7.75 7.96 1bhiA2 LYS 28 H 0.06 0.66 -0.12 -0.55 8.42 8.46 1bhiA2 LYS 28 HA 0.12 0.03 0.43 -0.75 4.32 4.14 1bhiA2 LYS 28 HB2 0.14 0.00 0.14 -0.04 1.87 2.11 1bhiA2 LYS 28 HB3 0.06 0.07 0.18 -0.04 1.79 2.06 1bhiA2 LYS 28 HG2 0.08 -0.02 0.01 -0.04 1.46 1.48 1bhiA2 LYS 28 HG3 0.08 -0.03 -0.13 -0.04 1.46 1.34 1bhiA2 LYS 28 HD2 0.14 -0.06 0.12 -0.04 1.69 1.84 1bhiA2 LYS 28 HD3 0.15 -0.03 0.04 -0.04 1.68 1.79 1bhiA2 LYS 28 HE2 0.06 -0.03 0.05 -0.04 2.99 3.03 1bhiA2 LYS 28 HE3 0.06 -0.04 0.02 -0.04 2.99 2.98 1bhiA2 HIS 29 H 0.06 0.61 -0.18 -0.55 8.41 8.36 1bhiA2 HIS 29 HA -0.04 -0.00 0.42 -0.75 4.63 4.26 1bhiA2 HIS 29 HB2 -0.05 0.03 0.09 -0.04 3.26 3.30 1bhiA2 HIS 29 HB3 -0.08 0.09 0.11 -0.04 3.20 3.28 1bhiA2 HIS 29 HD2 -0.07 -0.01 -0.07 -0.04 6.97 6.78 1bhiA2 HIS 29 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 1bhiA2 LYS 30 H -0.16 0.41 -0.38 -0.55 8.42 7.73 1bhiA2 LYS 30 HA -0.28 -0.01 0.39 -0.75 4.32 3.67 1bhiA2 LYS 30 HB2 -0.22 0.04 0.14 -0.04 1.87 1.78 1bhiA2 LYS 30 HB3 -0.49 0.12 0.12 -0.04 1.79 1.50 1bhiA2 LYS 30 HG2 -0.21 -0.08 0.05 -0.04 1.46 1.18 1bhiA2 LYS 30 HG3 -0.18 0.10 0.01 -0.04 1.46 1.35 1bhiA2 LYS 30 HD2 -0.26 -0.05 -0.04 -0.04 1.69 1.30 1bhiA2 LYS 30 HD3 -0.30 0.04 -0.34 -0.04 1.68 1.04 1bhiA2 LYS 30 HE2 -0.07 -0.06 0.03 -0.04 2.99 2.85 1bhiA2 LYS 30 HE3 -0.12 -0.15 0.08 -0.04 2.99 2.76 1bhiA2 HIS 31 H -0.31 0.28 -0.25 -0.55 8.41 7.59 1bhiA2 HIS 31 HA -0.10 0.02 0.49 -0.75 4.63 4.28 1bhiA2 HIS 31 HB2 -0.09 0.15 0.19 -0.04 3.26 3.47 1bhiA2 HIS 31 HB3 -0.06 -0.06 0.03 -0.04 3.20 3.07 1bhiA2 HIS 31 HD2 -0.27 -0.05 -0.13 -0.04 6.97 6.47 1bhiA2 HIS 31 HE1 -0.06 -0.03 -0.07 -0.04 7.75 7.56 1bhiA2 GLU 32 H -0.00 0.49 -0.06 -0.55 8.60 8.48 1bhiA2 GLU 32 HA 0.01 -0.04 0.39 -0.75 4.29 3.90 1bhiA2 GLU 32 HB2 0.06 -0.00 0.10 -0.04 2.09 2.20 1bhiA2 GLU 32 HB3 0.00 0.09 0.17 -0.04 1.99 2.21 1bhiA2 GLU 32 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.14 1bhiA2 GLU 32 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 1bhiA2 MET 33 H -0.22 0.52 -0.27 -0.55 8.47 7.96 1bhiA2 MET 33 HA -0.13 -0.08 0.39 -0.75 4.52 3.96 1bhiA2 MET 33 HB2 -0.47 -0.04 0.05 -0.04 2.15 1.65 1bhiA2 MET 33 HB3 -0.27 0.11 0.02 -0.04 2.03 1.86 1bhiA2 MET 33 HG2 -0.14 0.17 -0.48 -0.04 2.63 2.14 1bhiA2 MET 33 HG3 -0.13 -0.13 -0.00 -0.04 2.56 2.26 1bhiA2 MET 33 HE3 -0.10 0.03 -0.01 -0.04 2.10 1.98 1bhiA2 THR 34 H -0.06 0.05 0.12 -0.55 8.28 7.84 1bhiA2 THR 34 HA -0.02 0.11 0.51 -0.75 4.39 4.24 1bhiA2 THR 34 HB -0.01 -0.03 0.18 -0.04 4.32 4.42 1bhiA2 THR 34 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1bhiA2 LEU 35 H -0.04 0.56 0.17 -0.55 8.37 8.52 1bhiA2 LEU 35 HA -0.02 0.00 0.38 -0.75 4.35 3.96 1bhiA2 LEU 35 HB2 0.01 0.16 -0.20 -0.04 1.64 1.57 1bhiA2 LEU 35 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1bhiA2 LEU 35 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 1bhiA2 LEU 35 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1bhiA2 LEU 35 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1bhiA2 LYS 36 H -0.05 0.22 0.11 -0.55 8.42 8.15 1bhiA2 LYS 36 HA -0.23 0.11 0.69 -0.75 4.32 4.14 1bhiA2 LYS 36 HB2 -0.19 0.11 -0.29 -0.04 1.87 1.46 1bhiA2 LYS 36 HB3 -0.20 0.10 0.01 -0.04 1.79 1.66 1bhiA2 LYS 36 HG2 -0.34 0.07 0.03 -0.04 1.46 1.17 1bhiA2 LYS 36 HG3 -0.26 -0.00 -0.07 -0.04 1.46 1.08 1bhiA2 LYS 36 HD2 -0.37 -0.09 -0.35 -0.04 1.69 0.84 1bhiA2 LYS 36 HD3 -1.01 -0.09 -0.10 -0.04 1.68 0.43 1bhiA2 LYS 36 HE2 -0.44 0.01 -0.14 -0.04 2.99 2.37 1bhiA2 LYS 36 HE3 -0.35 0.03 -0.07 -0.04 2.99 2.56 1bhiA2 PHE 37 H -0.65 0.19 0.03 -0.55 8.34 7.35 1bhiA2 PHE 37 HA -0.01 0.13 0.53 -0.75 4.62 4.51 1bhiA2 PHE 37 HB2 -0.01 0.01 0.19 -0.04 3.15 3.30 1bhiA2 PHE 37 HB3 -0.01 0.02 0.08 -0.04 3.06 3.11 1bhiA2 PHE 37 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 1bhiA2 PHE 37 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 1bhiA2 PHE 37 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1bhiA2 GLY 38 H -0.09 0.68 -0.59 -0.55 8.43 7.88 1bhiA2 GLY 38 HA2 -0.01 0.05 0.11 -0.51 4.01 3.64 1bhiA2 GLY 38 HA3 -0.05 0.17 0.45 -0.51 4.01 4.07