============================================================================= 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 -8.480 -1.508 3.123 -99.200 -91.000 PHE 18 1.000 -2.691 3.946 -0.198 -99.200 -91.000 HIS 23 0.900 -7.482 3.084 -4.228 -99.200 -91.000 HIS 27 0.900 2.124 2.743 -0.863 -99.200 -91.000 HIS 29 0.900 4.012 -5.046 -8.356 -99.200 -91.000 HIS 31 0.900 6.584 0.851 -0.200 -99.200 -91.000 PHE 37 1.000 14.701 6.508 -12.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA15 MET 1 HA -0.01 -0.00 0.17 -0.75 4.52 3.93 1bhiA15 MET 1 HB2 -0.01 0.00 0.04 -0.04 2.15 2.15 1bhiA15 MET 1 HB3 -0.01 -0.13 0.08 -0.04 2.03 1.93 1bhiA15 MET 1 HG2 -0.01 0.02 -0.26 -0.04 2.63 2.35 1bhiA15 MET 1 HG3 -0.01 0.01 -0.03 -0.04 2.56 2.50 1bhiA15 MET 1 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1bhiA15 SER 2 H -0.01 0.07 0.04 -0.55 8.46 8.02 1bhiA15 SER 2 HA -0.01 0.12 0.56 -0.75 4.49 4.40 1bhiA15 SER 2 HB2 -0.01 0.02 0.10 -0.04 3.95 4.01 1bhiA15 SER 2 HB3 -0.01 -0.06 0.22 -0.04 3.93 4.03 1bhiA15 ASP 3 H -0.02 0.05 0.09 -0.55 8.40 7.97 1bhiA15 ASP 3 HA -0.03 0.01 0.32 -0.75 4.63 4.17 1bhiA15 ASP 3 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 1bhiA15 ASP 3 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 1bhiA15 ASP 4 H -0.04 0.03 -0.24 -0.55 8.40 7.60 1bhiA15 ASP 4 HA -0.05 0.13 0.67 -0.75 4.63 4.63 1bhiA15 ASP 4 HB2 -0.03 -0.15 0.14 -0.04 2.71 2.63 1bhiA15 ASP 4 HB3 -0.03 0.29 -0.15 -0.04 2.70 2.77 1bhiA15 LYS 5 H -0.05 0.08 0.07 -0.55 8.42 7.96 1bhiA15 LYS 5 HA -0.05 0.00 0.42 -0.75 4.32 3.93 1bhiA15 LYS 5 HB2 -0.04 -0.09 -0.15 -0.04 1.87 1.55 1bhiA15 LYS 5 HB3 -0.07 0.17 0.30 -0.04 1.79 2.15 1bhiA15 LYS 5 HG2 -0.04 0.18 -0.03 -0.04 1.46 1.52 1bhiA15 LYS 5 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.39 1bhiA15 LYS 5 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1bhiA15 LYS 5 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1bhiA15 LYS 5 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.94 1bhiA15 LYS 5 HE3 -0.04 0.02 0.06 -0.04 2.99 2.98 1bhiA15 PRO 6 HA -0.25 0.11 0.35 -0.51 4.44 4.15 1bhiA15 PRO 6 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1bhiA15 PRO 6 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 1bhiA15 PRO 6 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.00 1bhiA15 PRO 6 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1bhiA15 PRO 6 HD2 -0.04 0.11 0.17 -0.04 3.68 3.88 1bhiA15 PRO 6 HD3 -0.05 0.08 0.17 -0.04 3.65 3.82 1bhiA15 PHE 7 H 0.08 0.23 0.07 -0.55 8.34 8.16 1bhiA15 PHE 7 HA 0.06 0.17 0.45 -0.75 4.62 4.54 1bhiA15 PHE 7 HB2 0.16 0.05 0.08 -0.04 3.15 3.40 1bhiA15 PHE 7 HB3 0.12 -0.03 -0.02 -0.04 3.06 3.09 1bhiA15 PHE 7 HD2 0.04 0.11 -0.18 -0.04 7.28 7.20 1bhiA15 PHE 7 HE2 0.00 0.10 -0.03 -0.04 7.38 7.40 1bhiA15 PHE 7 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1bhiA15 LEU 8 H 0.07 0.62 0.08 -0.55 8.37 8.60 1bhiA15 LEU 8 HA 0.10 0.24 0.82 -0.75 4.35 4.76 1bhiA15 LEU 8 HB2 0.02 -0.04 -0.13 -0.04 1.64 1.45 1bhiA15 LEU 8 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1bhiA15 LEU 8 HG 0.00 -0.00 -0.28 -0.04 1.64 1.32 1bhiA15 LEU 8 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1bhiA15 LEU 8 HD23 0.04 0.02 -0.39 -0.04 0.89 0.51 1bhiA15 CYS 9 H 0.19 0.68 0.14 -0.55 8.50 8.96 1bhiA15 CYS 9 HA 0.17 0.05 0.43 -0.75 4.58 4.47 1bhiA15 CYS 9 HB2 0.40 -0.03 0.03 -0.04 2.97 3.33 1bhiA15 CYS 9 HB3 0.33 -0.14 0.15 -0.04 2.97 3.27 1bhiA15 THR 10 H 0.07 0.29 0.25 -0.55 8.28 8.35 1bhiA15 THR 10 HA 0.03 0.01 0.40 -0.75 4.39 4.08 1bhiA15 THR 10 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 1bhiA15 THR 10 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1bhiA15 ALA 11 H 0.01 0.32 0.39 -0.55 8.40 8.57 1bhiA15 ALA 11 HA -0.05 0.05 0.55 -0.75 4.34 4.14 1bhiA15 ALA 11 HB3 -0.14 -0.02 -0.09 -0.04 1.41 1.12 1bhiA15 PRO 12 HA -0.00 0.11 0.47 -0.51 4.44 4.51 1bhiA15 PRO 12 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 1bhiA15 PRO 12 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1bhiA15 PRO 12 HG2 -0.01 -0.02 0.14 -0.04 2.03 2.10 1bhiA15 PRO 12 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1bhiA15 PRO 12 HD2 -0.07 0.14 0.19 -0.04 3.68 3.90 1bhiA15 PRO 12 HD3 -0.04 0.16 0.19 -0.04 3.65 3.91 1bhiA15 GLY 13 H 0.01 0.15 0.05 -0.55 8.43 8.09 1bhiA15 GLY 13 HA2 0.02 0.15 0.58 -0.51 4.01 4.25 1bhiA15 GLY 13 HA3 0.03 -0.00 0.36 -0.51 4.01 3.88 1bhiA15 CYS 14 H 0.02 0.37 -0.99 -0.55 8.50 7.35 1bhiA15 CYS 14 HA 0.09 0.03 0.43 -0.75 4.58 4.37 1bhiA15 CYS 14 HB2 0.16 0.14 -0.20 -0.04 2.97 3.03 1bhiA15 CYS 14 HB3 0.00 -0.02 -0.16 -0.04 2.97 2.75 1bhiA15 GLY 15 H 0.08 0.09 -0.05 -0.55 8.43 8.01 1bhiA15 GLY 15 HA2 0.07 0.39 0.50 -0.51 4.01 4.47 1bhiA15 GLY 15 HA3 0.03 0.02 0.31 -0.51 4.01 3.87 1bhiA15 GLN 16 H 0.12 0.17 0.08 -0.55 8.47 8.28 1bhiA15 GLN 16 HA -0.16 0.12 0.64 -0.75 4.36 4.21 1bhiA15 GLN 16 HB2 -0.32 -0.01 0.02 -0.04 2.15 1.81 1bhiA15 GLN 16 HB3 -0.49 0.04 0.09 -0.04 2.02 1.62 1bhiA15 GLN 16 HG2 0.23 -0.00 0.05 -0.04 2.40 2.63 1bhiA15 GLN 16 HG3 0.10 0.05 0.02 -0.04 2.39 2.51 1bhiA15 GLN 16 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.90 1bhiA15 GLN 16 HE22 -0.09 0.01 0.03 -0.04 7.69 7.60 1bhiA15 ARG 17 H -0.46 0.17 0.22 -0.55 8.46 7.83 1bhiA15 ARG 17 HA -0.06 0.33 0.91 -0.75 4.34 4.76 1bhiA15 ARG 17 HB2 -0.08 0.05 -0.11 -0.04 1.90 1.72 1bhiA15 ARG 17 HB3 -0.16 -0.03 0.04 -0.04 1.80 1.62 1bhiA15 ARG 17 HG2 0.05 -0.01 -0.10 -0.04 1.67 1.57 1bhiA15 ARG 17 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.49 1bhiA15 ARG 17 HD2 -0.04 -0.02 -0.14 -0.04 3.22 2.99 1bhiA15 ARG 17 HD3 -0.04 -0.04 -0.58 -0.04 3.22 2.51 1bhiA15 PHE 18 H 0.24 0.48 0.23 -0.55 8.34 8.73 1bhiA15 PHE 18 HA 0.09 0.16 0.80 -0.75 4.62 4.92 1bhiA15 PHE 18 HB2 0.04 0.12 0.04 -0.04 3.15 3.31 1bhiA15 PHE 18 HB3 0.15 -0.19 0.17 -0.04 3.06 3.14 1bhiA15 PHE 18 HD2 0.05 0.10 -0.09 -0.04 7.28 7.30 1bhiA15 PHE 18 HE2 -0.23 0.02 -0.14 -0.04 7.38 6.99 1bhiA15 PHE 18 HZ -0.64 0.01 -0.09 -0.04 7.32 6.56 1bhiA15 THR 19 H 0.30 0.12 0.20 -0.55 8.28 8.35 1bhiA15 THR 19 HA 0.22 0.18 0.69 -0.75 4.39 4.73 1bhiA15 THR 19 HB 0.13 -0.04 0.11 -0.04 4.32 4.48 1bhiA15 THR 19 HG23 0.09 0.01 0.05 -0.04 1.22 1.33 1bhiA15 ASN 20 H -0.18 0.03 0.08 -0.55 8.53 7.92 1bhiA15 ASN 20 HA -0.81 0.31 0.85 -0.75 4.76 4.35 1bhiA15 ASN 20 HB2 -0.80 -0.16 0.05 -0.04 2.88 1.93 1bhiA15 ASN 20 HB3 -0.42 0.02 0.16 -0.04 2.79 2.51 1bhiA15 ASN 20 HD21 -0.48 -0.07 0.01 -0.04 7.03 6.45 1bhiA15 ASN 20 HD22 0.04 0.11 -0.05 -0.04 7.74 7.80 1bhiA15 GLU 21 H -0.80 0.26 0.16 -0.55 8.60 7.68 1bhiA15 GLU 21 HA -0.48 0.16 0.49 -0.75 4.29 3.71 1bhiA15 GLU 21 HB2 -0.15 0.09 0.09 -0.04 2.09 2.08 1bhiA15 GLU 21 HB3 -0.21 0.01 0.09 -0.04 1.99 1.83 1bhiA15 GLU 21 HG2 0.00 0.07 -0.01 -0.04 2.34 2.36 1bhiA15 GLU 21 HG3 -0.08 -0.03 -0.10 -0.04 2.34 2.08 1bhiA15 ASP 22 H -0.43 0.06 -0.17 -0.55 8.40 7.32 1bhiA15 ASP 22 HA -0.15 0.14 0.36 -0.75 4.63 4.23 1bhiA15 ASP 22 HB2 -0.18 0.07 0.10 -0.04 2.71 2.65 1bhiA15 ASP 22 HB3 -0.47 -0.08 0.08 -0.04 2.70 2.19 1bhiA15 HIS 23 H -0.67 0.09 -0.22 -0.55 8.41 7.07 1bhiA15 HIS 23 HA -0.22 0.11 0.40 -0.75 4.63 4.17 1bhiA15 HIS 23 HB2 -0.38 0.05 0.03 -0.04 3.26 2.93 1bhiA15 HIS 23 HB3 -0.22 0.08 0.06 -0.04 3.20 3.08 1bhiA15 HIS 23 HD2 0.12 -0.13 0.13 -0.04 6.97 7.05 1bhiA15 HIS 23 HE1 -0.03 0.06 -0.01 -0.04 7.75 7.73 1bhiA15 LEU 24 H -0.37 0.14 -0.38 -0.55 8.37 7.22 1bhiA15 LEU 24 HA -0.52 0.08 0.38 -0.75 4.35 3.53 1bhiA15 LEU 24 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 1bhiA15 LEU 24 HB3 -0.06 0.09 0.04 -0.04 1.64 1.67 1bhiA15 LEU 24 HG 0.12 -0.03 -0.02 -0.04 1.64 1.66 1bhiA15 LEU 24 HD13 0.33 0.02 -0.24 -0.04 0.93 1.00 1bhiA15 LEU 24 HD23 0.20 0.01 -0.14 -0.04 0.89 0.92 1bhiA15 ALA 25 H -0.14 0.44 -0.31 -0.55 8.40 7.84 1bhiA15 ALA 25 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1bhiA15 ALA 25 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1bhiA15 VAL 26 H -0.04 0.42 0.01 -0.55 8.24 8.08 1bhiA15 VAL 26 HA 0.06 0.05 0.39 -0.75 4.13 3.87 1bhiA15 VAL 26 HB -0.02 0.02 0.04 -0.04 2.12 2.12 1bhiA15 VAL 26 HG13 0.00 0.02 0.06 -0.04 0.97 1.02 1bhiA15 VAL 26 HG23 -0.04 0.02 0.07 -0.04 0.95 0.96 1bhiA15 HIS 27 H -0.03 0.37 -0.37 -0.55 8.41 7.83 1bhiA15 HIS 27 HA -0.07 0.04 0.41 -0.75 4.63 4.25 1bhiA15 HIS 27 HB2 -0.24 0.01 0.09 -0.04 3.26 3.09 1bhiA15 HIS 27 HB3 -0.24 0.05 0.16 -0.04 3.20 3.12 1bhiA15 HIS 27 HD2 0.25 0.04 -0.14 -0.04 6.97 7.08 1bhiA15 HIS 27 HE1 0.26 -0.01 -0.02 -0.04 7.75 7.93 1bhiA15 LYS 28 H 0.09 0.61 -0.14 -0.55 8.42 8.43 1bhiA15 LYS 28 HA 0.19 0.02 0.42 -0.75 4.32 4.18 1bhiA15 LYS 28 HB2 0.14 0.04 0.14 -0.04 1.87 2.15 1bhiA15 LYS 28 HB3 0.06 0.08 0.19 -0.04 1.79 2.07 1bhiA15 LYS 28 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 1bhiA15 LYS 28 HG3 0.06 -0.04 -0.15 -0.04 1.46 1.29 1bhiA15 LYS 28 HD2 0.14 -0.05 0.08 -0.04 1.69 1.82 1bhiA15 LYS 28 HD3 0.14 0.00 0.01 -0.04 1.68 1.79 1bhiA15 LYS 28 HE2 0.03 0.06 -0.01 -0.04 2.99 3.03 1bhiA15 LYS 28 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.97 1bhiA15 HIS 29 H 0.10 0.60 -0.19 -0.55 8.41 8.38 1bhiA15 HIS 29 HA -0.01 -0.02 0.36 -0.75 4.63 4.20 1bhiA15 HIS 29 HB2 -0.03 0.06 0.10 -0.04 3.26 3.35 1bhiA15 HIS 29 HB3 -0.05 0.16 0.10 -0.04 3.20 3.37 1bhiA15 HIS 29 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.84 1bhiA15 HIS 29 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1bhiA15 LYS 30 H -0.07 0.38 -0.37 -0.55 8.42 7.80 1bhiA15 LYS 30 HA -0.12 0.02 0.39 -0.75 4.32 3.85 1bhiA15 LYS 30 HB2 -0.18 0.01 0.14 -0.04 1.87 1.80 1bhiA15 LYS 30 HB3 -0.41 0.12 0.12 -0.04 1.79 1.58 1bhiA15 LYS 30 HG2 -0.20 -0.05 -0.01 -0.04 1.46 1.16 1bhiA15 LYS 30 HG3 -0.14 0.05 0.05 -0.04 1.46 1.37 1bhiA15 LYS 30 HD2 -0.12 -0.04 0.03 -0.04 1.69 1.52 1bhiA15 LYS 30 HD3 -0.11 -0.03 0.05 -0.04 1.68 1.55 1bhiA15 LYS 30 HE2 -0.12 0.05 0.03 -0.04 2.99 2.91 1bhiA15 LYS 30 HE3 -0.17 -0.03 -0.00 -0.04 2.99 2.75 1bhiA15 HIS 31 H -0.17 0.28 -0.22 -0.55 8.41 7.75 1bhiA15 HIS 31 HA -0.03 0.02 0.42 -0.75 4.63 4.29 1bhiA15 HIS 31 HB2 -0.04 0.13 0.17 -0.04 3.26 3.49 1bhiA15 HIS 31 HB3 -0.01 -0.05 -0.01 -0.04 3.20 3.09 1bhiA15 HIS 31 HD2 -0.23 -0.04 -0.11 -0.04 6.97 6.55 1bhiA15 HIS 31 HE1 -0.00 -0.04 -0.07 -0.04 7.75 7.60 1bhiA15 GLU 32 H 0.11 0.46 -0.13 -0.55 8.60 8.49 1bhiA15 GLU 32 HA 0.06 -0.01 0.39 -0.75 4.29 3.99 1bhiA15 GLU 32 HB2 0.09 0.07 0.12 -0.04 2.09 2.33 1bhiA15 GLU 32 HB3 0.03 -0.09 -0.00 -0.04 1.99 1.89 1bhiA15 GLU 32 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1bhiA15 GLU 32 HG3 0.07 0.13 0.02 -0.04 2.34 2.51 1bhiA15 MET 33 H 0.11 0.54 -0.22 -0.55 8.47 8.36 1bhiA15 MET 33 HA 0.08 -0.14 0.35 -0.75 4.52 4.05 1bhiA15 MET 33 HB2 0.01 0.07 0.07 -0.04 2.15 2.26 1bhiA15 MET 33 HB3 -0.02 0.19 0.05 -0.04 2.03 2.21 1bhiA15 MET 33 HG2 -0.01 -0.09 -0.36 -0.04 2.63 2.13 1bhiA15 MET 33 HG3 0.01 -0.13 -0.00 -0.04 2.56 2.40 1bhiA15 MET 33 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 1bhiA15 THR 34 H 0.04 0.05 0.19 -0.55 8.28 8.00 1bhiA15 THR 34 HA 0.03 0.18 0.48 -0.75 4.39 4.33 1bhiA15 THR 34 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1bhiA15 THR 34 HG23 0.03 0.03 0.08 -0.04 1.22 1.31 1bhiA15 LEU 35 H 0.02 0.05 -0.15 -0.55 8.37 7.75 1bhiA15 LEU 35 HA 0.04 0.07 0.50 -0.75 4.35 4.21 1bhiA15 LEU 35 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1bhiA15 LEU 35 HB3 0.03 0.06 -0.02 -0.04 1.64 1.66 1bhiA15 LEU 35 HG 0.04 0.02 -0.02 -0.04 1.64 1.64 1bhiA15 LEU 35 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1bhiA15 LEU 35 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1bhiA15 LYS 36 H 0.05 0.55 -0.02 -0.55 8.42 8.44 1bhiA15 LYS 36 HA 0.01 0.18 0.25 -0.75 4.32 4.01 1bhiA15 LYS 36 HB2 0.06 0.02 0.16 -0.04 1.87 2.07 1bhiA15 LYS 36 HB3 0.07 -0.07 -0.04 -0.04 1.79 1.71 1bhiA15 LYS 36 HG2 0.04 -0.08 0.03 -0.04 1.46 1.41 1bhiA15 LYS 36 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1bhiA15 LYS 36 HD2 0.03 0.11 -0.07 -0.04 1.69 1.72 1bhiA15 LYS 36 HD3 0.04 -0.09 0.09 -0.04 1.68 1.68 1bhiA15 LYS 36 HE2 0.06 -0.20 0.05 -0.04 2.99 2.87 1bhiA15 LYS 36 HE3 0.04 0.09 0.08 -0.04 2.99 3.15 1bhiA15 PHE 37 H 0.18 0.07 -0.31 -0.55 8.34 7.72 1bhiA15 PHE 37 HA -0.02 0.08 0.50 -0.75 4.62 4.44 1bhiA15 PHE 37 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.16 1bhiA15 PHE 37 HB3 -0.01 -0.00 0.13 -0.04 3.06 3.14 1bhiA15 PHE 37 HD2 -0.01 0.00 0.03 -0.04 7.28 7.27 1bhiA15 PHE 37 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.32 1bhiA15 PHE 37 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1bhiA15 GLY 38 H -0.11 0.57 -0.17 -0.55 8.43 8.18 1bhiA15 GLY 38 HA2 -0.21 0.01 0.19 -0.51 4.01 3.49 1bhiA15 GLY 38 HA3 -0.09 0.07 0.15 -0.51 4.01 3.63