============================================================================= 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 -8.209 -2.052 3.176 -99.200 -91.000 PHE 18 1.000 -2.585 4.051 -0.290 -99.200 -91.000 HIS 23 0.900 -7.307 3.474 -4.279 -99.200 -91.000 HIS 27 0.900 2.134 3.006 -1.084 -99.200 -91.000 HIS 29 0.900 4.732 -4.869 -8.333 -99.200 -91.000 HIS 31 0.900 6.573 1.222 -0.524 -99.200 -91.000 PHE 37 1.000 15.056 -8.854 -8.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA17 MET 1 HA 0.01 -0.08 0.26 -0.75 4.52 3.96 1bhiA17 MET 1 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1bhiA17 MET 1 HB3 0.01 -0.01 -0.04 -0.04 2.03 1.96 1bhiA17 MET 1 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 1bhiA17 MET 1 HG3 0.01 -0.00 0.03 -0.04 2.56 2.55 1bhiA17 MET 1 HE3 0.01 -0.00 0.04 -0.04 2.10 2.11 1bhiA17 SER 2 H 0.02 0.25 0.20 -0.55 8.46 8.38 1bhiA17 SER 2 HA 0.02 0.10 0.44 -0.75 4.49 4.30 1bhiA17 SER 2 HB2 0.03 -0.12 0.05 -0.04 3.95 3.87 1bhiA17 SER 2 HB3 0.01 0.17 0.09 -0.04 3.93 4.16 1bhiA17 ASP 3 H 0.06 0.16 0.09 -0.55 8.40 8.16 1bhiA17 ASP 3 HA 0.05 0.15 0.57 -0.75 4.63 4.65 1bhiA17 ASP 3 HB2 0.08 0.02 0.13 -0.04 2.71 2.90 1bhiA17 ASP 3 HB3 0.18 -0.04 0.25 -0.04 2.70 3.05 1bhiA17 ASP 4 H 0.05 0.54 -0.10 -0.55 8.40 8.34 1bhiA17 ASP 4 HA 0.11 0.15 0.52 -0.75 4.63 4.65 1bhiA17 ASP 4 HB2 0.03 0.02 0.20 -0.04 2.71 2.92 1bhiA17 ASP 4 HB3 0.04 -0.00 0.14 -0.04 2.70 2.84 1bhiA17 LYS 5 H 0.10 0.57 0.09 -0.55 8.42 8.63 1bhiA17 LYS 5 HA -0.06 0.16 0.85 -0.75 4.32 4.52 1bhiA17 LYS 5 HB2 -0.18 0.02 0.09 -0.04 1.87 1.76 1bhiA17 LYS 5 HB3 -0.10 -0.09 -0.17 -0.04 1.79 1.39 1bhiA17 LYS 5 HG2 -0.38 0.02 -0.04 -0.04 1.46 1.02 1bhiA17 LYS 5 HG3 -0.94 0.15 -0.42 -0.04 1.46 0.21 1bhiA17 LYS 5 HD2 -0.27 0.02 -0.01 -0.04 1.69 1.39 1bhiA17 LYS 5 HD3 -0.17 -0.07 -0.03 -0.04 1.68 1.37 1bhiA17 LYS 5 HE2 -0.19 -0.04 -0.01 -0.04 2.99 2.71 1bhiA17 LYS 5 HE3 -0.32 -0.06 -0.02 -0.04 2.99 2.54 1bhiA17 PRO 6 HA 0.05 0.12 0.50 -0.51 4.44 4.60 1bhiA17 PRO 6 HB2 -0.04 -0.01 -0.09 -0.04 2.28 2.10 1bhiA17 PRO 6 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 1bhiA17 PRO 6 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 1bhiA17 PRO 6 HG3 -0.04 0.05 0.06 -0.04 2.03 2.05 1bhiA17 PRO 6 HD2 -0.15 0.09 0.21 -0.04 3.68 3.78 1bhiA17 PRO 6 HD3 -0.07 0.16 0.21 -0.04 3.65 3.91 1bhiA17 PHE 7 H 0.27 0.54 0.23 -0.55 8.34 8.83 1bhiA17 PHE 7 HA 0.06 0.15 0.83 -0.75 4.62 4.91 1bhiA17 PHE 7 HB2 0.16 -0.01 0.06 -0.04 3.15 3.32 1bhiA17 PHE 7 HB3 0.11 -0.02 -0.05 -0.04 3.06 3.06 1bhiA17 PHE 7 HD2 0.05 0.06 -0.20 -0.04 7.28 7.15 1bhiA17 PHE 7 HE2 0.01 0.13 0.04 -0.04 7.38 7.52 1bhiA17 PHE 7 HZ 0.00 0.01 0.07 -0.04 7.32 7.36 1bhiA17 LEU 8 H 0.09 0.21 0.03 -0.55 8.37 8.15 1bhiA17 LEU 8 HA 0.10 0.15 0.69 -0.75 4.35 4.54 1bhiA17 LEU 8 HB2 0.02 -0.00 -0.05 -0.04 1.64 1.57 1bhiA17 LEU 8 HB3 0.04 -0.02 0.10 -0.04 1.64 1.72 1bhiA17 LEU 8 HG 0.05 -0.06 -0.53 -0.04 1.64 1.07 1bhiA17 LEU 8 HD13 0.01 0.04 -0.27 -0.04 0.93 0.67 1bhiA17 LEU 8 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1bhiA17 CYS 9 H 0.20 0.75 0.22 -0.55 8.50 9.11 1bhiA17 CYS 9 HA 0.19 0.05 0.56 -0.75 4.58 4.62 1bhiA17 CYS 9 HB2 0.47 -0.02 0.05 -0.04 2.97 3.43 1bhiA17 CYS 9 HB3 0.39 -0.01 0.20 -0.04 2.97 3.52 1bhiA17 THR 10 H 0.08 0.27 0.16 -0.55 8.28 8.24 1bhiA17 THR 10 HA 0.03 -0.00 0.31 -0.75 4.39 3.98 1bhiA17 THR 10 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 1bhiA17 THR 10 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 1bhiA17 ALA 11 H 0.01 0.26 0.32 -0.55 8.40 8.45 1bhiA17 ALA 11 HA -0.05 0.13 0.52 -0.75 4.34 4.19 1bhiA17 ALA 11 HB3 -0.12 0.00 -0.02 -0.04 1.41 1.24 1bhiA17 PRO 12 HA -0.00 0.14 0.43 -0.51 4.44 4.49 1bhiA17 PRO 12 HB2 -0.00 0.05 0.13 -0.04 2.28 2.42 1bhiA17 PRO 12 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1bhiA17 PRO 12 HG2 -0.01 -0.04 0.15 -0.04 2.03 2.08 1bhiA17 PRO 12 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1bhiA17 PRO 12 HD2 -0.06 0.14 0.18 -0.04 3.68 3.90 1bhiA17 PRO 12 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 1bhiA17 GLY 13 H 0.00 0.15 0.05 -0.55 8.43 8.09 1bhiA17 GLY 13 HA2 0.02 0.15 0.41 -0.51 4.01 4.08 1bhiA17 GLY 13 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 1bhiA17 CYS 14 H 0.02 0.36 -1.15 -0.55 8.50 7.18 1bhiA17 CYS 14 HA 0.08 0.14 0.53 -0.75 4.58 4.58 1bhiA17 CYS 14 HB2 0.14 0.11 -0.20 -0.04 2.97 2.98 1bhiA17 CYS 14 HB3 0.04 -0.12 -0.07 -0.04 2.97 2.77 1bhiA17 GLY 15 H 0.05 0.04 0.01 -0.55 8.43 7.98 1bhiA17 GLY 15 HA2 0.05 0.17 0.38 -0.51 4.01 4.10 1bhiA17 GLY 15 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 1bhiA17 GLN 16 H 0.15 0.03 -0.17 -0.55 8.47 7.93 1bhiA17 GLN 16 HA -0.17 0.15 0.62 -0.75 4.36 4.20 1bhiA17 GLN 16 HB2 -0.19 -0.04 0.03 -0.04 2.15 1.90 1bhiA17 GLN 16 HB3 -0.66 0.01 -0.03 -0.04 2.02 1.29 1bhiA17 GLN 16 HG2 -0.14 0.02 0.01 -0.04 2.40 2.25 1bhiA17 GLN 16 HG3 0.03 0.08 -0.16 -0.04 2.39 2.30 1bhiA17 GLN 16 HE21 -0.14 0.00 -0.02 -0.04 6.97 6.77 1bhiA17 GLN 16 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 1bhiA17 ARG 17 H -0.47 0.21 0.22 -0.55 8.46 7.86 1bhiA17 ARG 17 HA -0.06 0.31 1.02 -0.75 4.34 4.85 1bhiA17 ARG 17 HB2 -0.07 0.04 -0.14 -0.04 1.90 1.69 1bhiA17 ARG 17 HB3 -0.15 -0.00 0.04 -0.04 1.80 1.65 1bhiA17 ARG 17 HG2 0.06 0.01 -0.15 -0.04 1.67 1.55 1bhiA17 ARG 17 HG3 -0.00 -0.02 -0.20 -0.04 1.67 1.41 1bhiA17 ARG 17 HD2 -0.03 -0.04 -0.54 -0.04 3.22 2.57 1bhiA17 ARG 17 HD3 0.02 -0.03 -0.19 -0.04 3.22 2.97 1bhiA17 PHE 18 H 0.27 0.58 0.31 -0.55 8.34 8.95 1bhiA17 PHE 18 HA 0.09 0.17 0.81 -0.75 4.62 4.94 1bhiA17 PHE 18 HB2 0.10 0.11 0.03 -0.04 3.15 3.34 1bhiA17 PHE 18 HB3 0.21 -0.11 0.14 -0.04 3.06 3.27 1bhiA17 PHE 18 HD2 0.04 0.06 -0.07 -0.04 7.28 7.26 1bhiA17 PHE 18 HE2 -0.17 0.05 -0.16 -0.04 7.38 7.06 1bhiA17 PHE 18 HZ -0.97 0.02 -0.12 -0.04 7.32 6.21 1bhiA17 THR 19 H 0.28 0.16 0.17 -0.55 8.28 8.33 1bhiA17 THR 19 HA 0.24 0.21 0.55 -0.75 4.39 4.63 1bhiA17 THR 19 HB 0.13 -0.03 0.02 -0.04 4.32 4.40 1bhiA17 THR 19 HG23 0.10 0.01 -0.04 -0.04 1.22 1.25 1bhiA17 ASN 20 H 0.12 0.01 -0.08 -0.55 8.53 8.03 1bhiA17 ASN 20 HA -0.19 0.30 0.92 -0.75 4.76 5.04 1bhiA17 ASN 20 HB2 -0.70 -0.01 0.10 -0.04 2.88 2.23 1bhiA17 ASN 20 HB3 -0.53 -0.21 0.03 -0.04 2.79 2.03 1bhiA17 ASN 20 HD21 -0.21 -0.12 0.05 -0.04 7.03 6.71 1bhiA17 ASN 20 HD22 -0.09 0.09 -0.00 -0.04 7.74 7.70 1bhiA17 GLU 21 H -0.76 0.29 0.16 -0.55 8.60 7.74 1bhiA17 GLU 21 HA -0.78 0.14 0.47 -0.75 4.29 3.36 1bhiA17 GLU 21 HB2 -0.37 0.05 0.07 -0.04 2.09 1.79 1bhiA17 GLU 21 HB3 -1.16 0.11 0.10 -0.04 1.99 1.01 1bhiA17 GLU 21 HG2 -0.35 -0.07 0.13 -0.04 2.34 2.02 1bhiA17 GLU 21 HG3 -0.24 0.01 -0.18 -0.04 2.34 1.89 1bhiA17 ASP 22 H -0.36 0.08 -0.22 -0.55 8.40 7.35 1bhiA17 ASP 22 HA -0.15 0.13 0.39 -0.75 4.63 4.24 1bhiA17 ASP 22 HB2 -0.37 -0.04 0.03 -0.04 2.71 2.30 1bhiA17 ASP 22 HB3 -0.11 0.09 0.02 -0.04 2.70 2.65 1bhiA17 HIS 23 H -0.42 0.13 -0.27 -0.55 8.41 7.30 1bhiA17 HIS 23 HA -0.24 0.09 0.42 -0.75 4.63 4.14 1bhiA17 HIS 23 HB2 -0.28 0.09 0.08 -0.04 3.26 3.11 1bhiA17 HIS 23 HB3 -0.46 0.06 0.03 -0.04 3.20 2.79 1bhiA17 HIS 23 HD2 -0.08 0.01 -0.12 -0.04 6.97 6.74 1bhiA17 HIS 23 HE1 0.04 0.04 0.01 -0.04 7.75 7.80 1bhiA17 LEU 24 H -0.29 0.21 -0.33 -0.55 8.37 7.41 1bhiA17 LEU 24 HA -0.34 0.07 0.38 -0.75 4.35 3.70 1bhiA17 LEU 24 HB2 -0.03 0.03 0.07 -0.04 1.64 1.68 1bhiA17 LEU 24 HB3 -0.11 0.11 0.06 -0.04 1.64 1.65 1bhiA17 LEU 24 HG 0.15 -0.04 0.01 -0.04 1.64 1.71 1bhiA17 LEU 24 HD13 0.41 0.01 -0.22 -0.04 0.93 1.09 1bhiA17 LEU 24 HD23 0.16 0.00 -0.12 -0.04 0.89 0.89 1bhiA17 ALA 25 H -0.15 0.44 -0.33 -0.55 8.40 7.82 1bhiA17 ALA 25 HA -0.03 0.04 0.42 -0.75 4.34 4.02 1bhiA17 ALA 25 HB3 -0.07 0.05 0.12 -0.04 1.41 1.47 1bhiA17 VAL 26 H -0.06 0.43 0.00 -0.55 8.24 8.06 1bhiA17 VAL 26 HA 0.03 0.05 0.39 -0.75 4.13 3.84 1bhiA17 VAL 26 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1bhiA17 VAL 26 HG13 -0.01 0.03 0.05 -0.04 0.97 1.00 1bhiA17 VAL 26 HG23 -0.06 0.03 0.07 -0.04 0.95 0.94 1bhiA17 HIS 27 H -0.05 0.41 -0.37 -0.55 8.41 7.85 1bhiA17 HIS 27 HA -0.10 0.03 0.39 -0.75 4.63 4.20 1bhiA17 HIS 27 HB2 -0.32 0.02 0.07 -0.04 3.26 2.99 1bhiA17 HIS 27 HB3 -0.24 0.05 0.11 -0.04 3.20 3.08 1bhiA17 HIS 27 HD2 0.33 0.02 -0.12 -0.04 6.97 7.16 1bhiA17 HIS 27 HE1 0.26 0.01 -0.03 -0.04 7.75 7.95 1bhiA17 LYS 28 H 0.04 0.50 -0.26 -0.55 8.42 8.15 1bhiA17 LYS 28 HA 0.12 0.00 0.47 -0.75 4.32 4.16 1bhiA17 LYS 28 HB2 0.05 0.15 0.30 -0.04 1.87 2.32 1bhiA17 LYS 28 HB3 0.07 -0.06 -0.00 -0.04 1.79 1.76 1bhiA17 LYS 28 HG2 0.11 -0.05 0.04 -0.04 1.46 1.52 1bhiA17 LYS 28 HG3 0.15 0.04 0.06 -0.04 1.46 1.67 1bhiA17 LYS 28 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.66 1bhiA17 LYS 28 HD3 0.05 -0.01 -0.12 -0.04 1.68 1.55 1bhiA17 LYS 28 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1bhiA17 LYS 28 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1bhiA17 HIS 29 H 0.08 0.66 -0.03 -0.55 8.41 8.58 1bhiA17 HIS 29 HA -0.03 0.05 0.24 -0.75 4.63 4.14 1bhiA17 HIS 29 HB2 -0.04 -0.01 0.08 -0.04 3.26 3.25 1bhiA17 HIS 29 HB3 -0.06 0.10 0.07 -0.04 3.20 3.26 1bhiA17 HIS 29 HD2 -0.04 -0.02 -0.06 -0.04 6.97 6.80 1bhiA17 HIS 29 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.58 1bhiA17 LYS 30 H -0.14 0.36 -0.52 -0.55 8.42 7.56 1bhiA17 LYS 30 HA -0.30 -0.02 0.32 -0.75 4.32 3.55 1bhiA17 LYS 30 HB2 -0.22 0.02 0.10 -0.04 1.87 1.73 1bhiA17 LYS 30 HB3 -0.53 0.21 0.09 -0.04 1.79 1.52 1bhiA17 LYS 30 HG2 -0.33 0.01 -0.13 -0.04 1.46 0.96 1bhiA17 LYS 30 HG3 -0.20 -0.05 0.06 -0.04 1.46 1.22 1bhiA17 LYS 30 HD2 -0.12 -0.04 -0.01 -0.04 1.69 1.48 1bhiA17 LYS 30 HD3 -0.11 -0.03 -0.00 -0.04 1.68 1.49 1bhiA17 LYS 30 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1bhiA17 LYS 30 HE3 -0.22 0.04 0.04 -0.04 2.99 2.81 1bhiA17 HIS 31 H -0.23 0.36 -0.30 -0.55 8.41 7.70 1bhiA17 HIS 31 HA -0.08 0.04 0.61 -0.75 4.63 4.44 1bhiA17 HIS 31 HB2 -0.07 0.10 0.22 -0.04 3.26 3.48 1bhiA17 HIS 31 HB3 -0.04 -0.07 0.04 -0.04 3.20 3.08 1bhiA17 HIS 31 HD2 -0.33 0.00 -0.03 -0.04 6.97 6.56 1bhiA17 HIS 31 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 1bhiA17 GLU 32 H 0.08 0.71 0.06 -0.55 8.60 8.91 1bhiA17 GLU 32 HA 0.07 0.06 0.48 -0.75 4.29 4.14 1bhiA17 GLU 32 HB2 0.10 0.01 0.05 -0.04 2.09 2.21 1bhiA17 GLU 32 HB3 0.08 -0.06 0.14 -0.04 1.99 2.11 1bhiA17 GLU 32 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.33 1bhiA17 GLU 32 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.30 1bhiA17 MET 33 H -0.03 0.54 -0.62 -0.55 8.47 7.81 1bhiA17 MET 33 HA -0.11 0.10 0.49 -0.75 4.52 4.25 1bhiA17 MET 33 HB2 -0.20 0.27 0.06 -0.04 2.15 2.24 1bhiA17 MET 33 HB3 -0.14 -0.01 0.24 -0.04 2.03 2.08 1bhiA17 MET 33 HG2 -0.21 -0.33 -0.00 -0.04 2.63 2.05 1bhiA17 MET 33 HG3 -0.31 0.04 -0.01 -0.04 2.56 2.23 1bhiA17 MET 33 HE3 -0.14 -0.03 -0.01 -0.04 2.10 1.89 1bhiA17 THR 34 H 0.11 0.47 0.12 -0.55 8.28 8.43 1bhiA17 THR 34 HA 0.07 0.09 0.41 -0.75 4.39 4.20 1bhiA17 THR 34 HB 0.14 0.01 0.03 -0.04 4.32 4.46 1bhiA17 THR 34 HG23 0.09 0.03 0.12 -0.04 1.22 1.43 1bhiA17 LEU 35 H -0.60 0.59 -0.14 -0.55 8.37 7.67 1bhiA17 LEU 35 HA -0.30 0.10 0.55 -0.75 4.35 3.95 1bhiA17 LEU 35 HB2 -0.08 0.00 -0.44 -0.04 1.64 1.08 1bhiA17 LEU 35 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.34 1bhiA17 LEU 35 HG -0.02 0.06 0.09 -0.04 1.64 1.73 1bhiA17 LEU 35 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1bhiA17 LEU 35 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1bhiA17 LYS 36 H -0.38 0.20 0.08 -0.55 8.42 7.77 1bhiA17 LYS 36 HA -0.23 0.11 0.66 -0.75 4.32 4.11 1bhiA17 LYS 36 HB2 -0.15 -0.01 0.12 -0.04 1.87 1.79 1bhiA17 LYS 36 HB3 -0.18 0.06 0.27 -0.04 1.79 1.90 1bhiA17 LYS 36 HG2 -0.08 -0.18 -0.05 -0.04 1.46 1.11 1bhiA17 LYS 36 HG3 -0.08 0.18 0.02 -0.04 1.46 1.54 1bhiA17 LYS 36 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.61 1bhiA17 LYS 36 HD3 -0.08 0.02 0.07 -0.04 1.68 1.64 1bhiA17 LYS 36 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 1bhiA17 LYS 36 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.87 1bhiA17 PHE 37 H -0.13 0.31 0.12 -0.55 8.34 8.08 1bhiA17 PHE 37 HA 0.00 0.17 0.71 -0.75 4.62 4.75 1bhiA17 PHE 37 HB2 0.00 0.01 0.14 -0.04 3.15 3.27 1bhiA17 PHE 37 HB3 0.00 -0.02 0.15 -0.04 3.06 3.15 1bhiA17 PHE 37 HD2 0.01 0.02 -0.04 -0.04 7.28 7.22 1bhiA17 PHE 37 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.26 1bhiA17 PHE 37 HZ 0.02 0.06 -0.28 -0.04 7.32 7.07 1bhiA17 GLY 38 H 0.01 0.21 -0.59 -0.55 8.43 7.51 1bhiA17 GLY 38 HA2 0.04 0.07 0.12 -0.51 4.01 3.73 1bhiA17 GLY 38 HA3 0.05 0.18 0.47 -0.51 4.01 4.20