============================================================================= 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 -8.539 -1.488 3.200 -99.200 -91.000 PHE 18 1.000 -2.721 4.076 -0.294 -99.200 -91.000 HIS 23 0.900 -7.297 3.586 -4.646 -99.200 -91.000 HIS 27 0.900 2.240 3.272 -1.352 -99.200 -91.000 HIS 29 0.900 4.053 -5.085 -8.285 -99.200 -91.000 HIS 31 0.900 6.644 0.810 -0.132 -99.200 -91.000 PHE 37 1.000 11.484 -1.013 -15.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA12 MET 1 HA -0.01 -0.03 0.22 -0.75 4.52 3.95 1bhiA12 MET 1 HB2 -0.01 -0.06 0.14 -0.04 2.15 2.17 1bhiA12 MET 1 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.93 1bhiA12 MET 1 HG2 -0.01 -0.00 0.04 -0.04 2.63 2.61 1bhiA12 MET 1 HG3 -0.01 0.01 0.05 -0.04 2.56 2.57 1bhiA12 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 1bhiA12 SER 2 H -0.02 0.25 0.20 -0.55 8.46 8.34 1bhiA12 SER 2 HA -0.02 0.16 0.52 -0.75 4.49 4.40 1bhiA12 SER 2 HB2 -0.03 0.17 -0.21 -0.04 3.95 3.85 1bhiA12 SER 2 HB3 -0.04 -0.10 -0.03 -0.04 3.93 3.72 1bhiA12 ASP 3 H -0.03 0.18 0.10 -0.55 8.40 8.10 1bhiA12 ASP 3 HA -0.02 0.17 0.54 -0.75 4.63 4.56 1bhiA12 ASP 3 HB2 -0.03 -0.00 0.18 -0.04 2.71 2.81 1bhiA12 ASP 3 HB3 -0.02 0.05 0.15 -0.04 2.70 2.84 1bhiA12 ASP 4 H -0.03 0.52 -0.44 -0.55 8.40 7.90 1bhiA12 ASP 4 HA -0.04 0.05 0.23 -0.75 4.63 4.12 1bhiA12 ASP 4 HB2 -0.04 0.12 -0.10 -0.04 2.71 2.65 1bhiA12 ASP 4 HB3 -0.03 0.01 0.16 -0.04 2.70 2.79 1bhiA12 LYS 5 H -0.08 -0.12 -0.52 -0.55 8.42 7.15 1bhiA12 LYS 5 HA -0.17 0.14 0.48 -0.75 4.32 4.01 1bhiA12 LYS 5 HB2 -0.08 -0.10 0.03 -0.04 1.87 1.68 1bhiA12 LYS 5 HB3 -0.11 -0.01 -0.06 -0.04 1.79 1.58 1bhiA12 LYS 5 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.34 1bhiA12 LYS 5 HG3 -0.07 0.19 -0.13 -0.04 1.46 1.41 1bhiA12 LYS 5 HD2 -0.04 -0.20 0.03 -0.04 1.69 1.45 1bhiA12 LYS 5 HD3 -0.04 0.01 0.00 -0.04 1.68 1.62 1bhiA12 LYS 5 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 1bhiA12 LYS 5 HE3 -0.03 0.07 0.02 -0.04 2.99 3.01 1bhiA12 PRO 6 HA -0.16 0.08 0.40 -0.51 4.44 4.25 1bhiA12 PRO 6 HB2 -0.01 0.04 -0.18 -0.04 2.28 2.09 1bhiA12 PRO 6 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 1bhiA12 PRO 6 HG2 -0.03 0.05 -0.04 -0.04 2.03 1.96 1bhiA12 PRO 6 HG3 -0.04 0.07 -0.03 -0.04 2.03 1.99 1bhiA12 PRO 6 HD2 -0.08 -0.06 -0.01 -0.04 3.68 3.50 1bhiA12 PRO 6 HD3 -0.07 0.08 0.07 -0.04 3.65 3.69 1bhiA12 PHE 7 H 0.08 0.22 0.09 -0.55 8.34 8.18 1bhiA12 PHE 7 HA 0.06 0.15 0.42 -0.75 4.62 4.51 1bhiA12 PHE 7 HB2 0.15 0.02 0.13 -0.04 3.15 3.40 1bhiA12 PHE 7 HB3 0.12 -0.04 -0.02 -0.04 3.06 3.07 1bhiA12 PHE 7 HD2 0.04 0.09 -0.18 -0.04 7.28 7.19 1bhiA12 PHE 7 HE2 0.00 0.08 -0.03 -0.04 7.38 7.40 1bhiA12 PHE 7 HZ -0.00 -0.00 0.01 -0.04 7.32 7.29 1bhiA12 LEU 8 H 0.08 0.43 0.13 -0.55 8.37 8.47 1bhiA12 LEU 8 HA 0.12 0.19 0.70 -0.75 4.35 4.61 1bhiA12 LEU 8 HB2 0.03 -0.05 -0.08 -0.04 1.64 1.50 1bhiA12 LEU 8 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 1bhiA12 LEU 8 HG 0.06 0.17 -0.18 -0.04 1.64 1.65 1bhiA12 LEU 8 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1bhiA12 LEU 8 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1bhiA12 CYS 9 H 0.20 0.73 0.21 -0.55 8.50 9.09 1bhiA12 CYS 9 HA 0.21 -0.03 0.41 -0.75 4.58 4.42 1bhiA12 CYS 9 HB2 0.46 -0.06 0.06 -0.04 2.97 3.39 1bhiA12 CYS 9 HB3 0.30 0.04 0.26 -0.04 2.97 3.53 1bhiA12 THR 10 H 0.11 0.10 0.12 -0.55 8.28 8.06 1bhiA12 THR 10 HA 0.03 0.10 0.40 -0.75 4.39 4.17 1bhiA12 THR 10 HB 0.02 -0.02 0.23 -0.04 4.32 4.52 1bhiA12 THR 10 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1bhiA12 ALA 11 H 0.01 0.68 0.10 -0.55 8.40 8.64 1bhiA12 ALA 11 HA -0.11 0.13 0.52 -0.75 4.34 4.13 1bhiA12 ALA 11 HB3 -0.30 0.05 -0.26 -0.04 1.41 0.86 1bhiA12 PRO 12 HA 0.00 0.15 0.44 -0.51 4.44 4.53 1bhiA12 PRO 12 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1bhiA12 PRO 12 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 1bhiA12 PRO 12 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.08 1bhiA12 PRO 12 HG3 -0.01 0.10 0.08 -0.04 2.03 2.15 1bhiA12 PRO 12 HD2 -0.06 0.14 0.15 -0.04 3.68 3.86 1bhiA12 PRO 12 HD3 -0.04 0.20 0.11 -0.04 3.65 3.87 1bhiA12 GLY 13 H 0.01 0.18 0.03 -0.55 8.43 8.09 1bhiA12 GLY 13 HA2 0.03 0.13 0.45 -0.51 4.01 4.10 1bhiA12 GLY 13 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 1bhiA12 CYS 14 H 0.04 0.18 -1.32 -0.55 8.50 6.85 1bhiA12 CYS 14 HA 0.14 0.12 0.42 -0.75 4.58 4.50 1bhiA12 CYS 14 HB2 0.20 0.05 -0.38 -0.04 2.97 2.79 1bhiA12 CYS 14 HB3 0.18 -0.02 -0.08 -0.04 2.97 3.02 1bhiA12 GLY 15 H 0.06 0.23 -0.06 -0.55 8.43 8.11 1bhiA12 GLY 15 HA2 0.09 0.23 0.65 -0.51 4.01 4.47 1bhiA12 GLY 15 HA3 0.04 0.04 0.48 -0.51 4.01 4.06 1bhiA12 GLN 16 H 0.14 0.52 -0.17 -0.55 8.47 8.41 1bhiA12 GLN 16 HA -0.13 0.06 0.45 -0.75 4.36 3.99 1bhiA12 GLN 16 HB2 -0.20 0.01 0.04 -0.04 2.15 1.96 1bhiA12 GLN 16 HB3 -0.55 0.01 0.04 -0.04 2.02 1.48 1bhiA12 GLN 16 HG2 -0.06 0.00 -0.06 -0.04 2.40 2.25 1bhiA12 GLN 16 HG3 0.09 0.01 -0.14 -0.04 2.39 2.31 1bhiA12 GLN 16 HE21 0.14 -0.01 -0.01 -0.04 6.97 7.04 1bhiA12 GLN 16 HE22 0.09 0.01 -0.03 -0.04 7.69 7.72 1bhiA12 ARG 17 H -0.42 0.15 0.20 -0.55 8.46 7.83 1bhiA12 ARG 17 HA -0.01 0.38 0.94 -0.75 4.34 4.89 1bhiA12 ARG 17 HB2 -0.06 0.07 -0.10 -0.04 1.90 1.76 1bhiA12 ARG 17 HB3 -0.14 -0.05 0.03 -0.04 1.80 1.61 1bhiA12 ARG 17 HG2 0.06 0.02 -0.07 -0.04 1.67 1.64 1bhiA12 ARG 17 HG3 -0.00 -0.02 -0.13 -0.04 1.67 1.48 1bhiA12 ARG 17 HD2 -0.02 -0.02 -0.14 -0.04 3.22 2.99 1bhiA12 ARG 17 HD3 -0.04 -0.05 -0.55 -0.04 3.22 2.54 1bhiA12 PHE 18 H 0.25 0.46 0.24 -0.55 8.34 8.74 1bhiA12 PHE 18 HA 0.07 0.16 0.82 -0.75 4.62 4.91 1bhiA12 PHE 18 HB2 0.03 0.18 0.06 -0.04 3.15 3.38 1bhiA12 PHE 18 HB3 0.04 -0.21 0.14 -0.04 3.06 2.99 1bhiA12 PHE 18 HD2 0.08 0.08 -0.11 -0.04 7.28 7.28 1bhiA12 PHE 18 HE2 -0.15 0.03 -0.15 -0.04 7.38 7.07 1bhiA12 PHE 18 HZ -0.74 0.01 -0.09 -0.04 7.32 6.46 1bhiA12 THR 19 H 0.18 0.13 0.19 -0.55 8.28 8.23 1bhiA12 THR 19 HA 0.18 0.16 0.60 -0.75 4.39 4.58 1bhiA12 THR 19 HB 0.04 0.04 0.10 -0.04 4.32 4.46 1bhiA12 THR 19 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 1bhiA12 ASN 20 H -0.14 0.03 -0.04 -0.55 8.53 7.84 1bhiA12 ASN 20 HA -0.80 0.31 0.79 -0.75 4.76 4.30 1bhiA12 ASN 20 HB2 -0.42 -0.18 0.18 -0.04 2.88 2.42 1bhiA12 ASN 20 HB3 -0.30 0.20 -0.04 -0.04 2.79 2.61 1bhiA12 ASN 20 HD21 -0.39 0.13 -0.00 -0.04 7.03 6.72 1bhiA12 ASN 20 HD22 -1.52 0.06 0.01 -0.04 7.74 6.25 1bhiA12 GLU 21 H -0.81 0.24 0.18 -0.55 8.60 7.66 1bhiA12 GLU 21 HA -0.44 0.20 0.62 -0.75 4.29 3.92 1bhiA12 GLU 21 HB2 -0.32 0.09 0.10 -0.04 2.09 1.92 1bhiA12 GLU 21 HB3 -0.19 0.02 0.03 -0.04 1.99 1.81 1bhiA12 GLU 21 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 1bhiA12 GLU 21 HG3 0.10 0.06 0.04 -0.04 2.34 2.49 1bhiA12 ASP 22 H -0.34 0.06 -0.04 -0.55 8.40 7.54 1bhiA12 ASP 22 HA -0.11 0.15 0.41 -0.75 4.63 4.33 1bhiA12 ASP 22 HB2 -0.23 -0.07 0.09 -0.04 2.71 2.46 1bhiA12 ASP 22 HB3 -0.04 0.10 0.02 -0.04 2.70 2.74 1bhiA12 HIS 23 H -0.29 0.07 -0.20 -0.55 8.41 7.45 1bhiA12 HIS 23 HA -0.20 0.11 0.41 -0.75 4.63 4.20 1bhiA12 HIS 23 HB2 -0.20 0.01 0.02 -0.04 3.26 3.05 1bhiA12 HIS 23 HB3 -0.24 0.09 0.03 -0.04 3.20 3.04 1bhiA12 HIS 23 HD2 -0.07 -0.03 -0.14 -0.04 6.97 6.68 1bhiA12 HIS 23 HE1 0.03 0.05 0.02 -0.04 7.75 7.81 1bhiA12 LEU 24 H -0.30 0.05 -0.58 -0.55 8.37 7.00 1bhiA12 LEU 24 HA -0.56 0.09 0.38 -0.75 4.35 3.50 1bhiA12 LEU 24 HB2 -0.06 0.09 0.10 -0.04 1.64 1.73 1bhiA12 LEU 24 HB3 -0.06 0.10 0.07 -0.04 1.64 1.70 1bhiA12 LEU 24 HG 0.09 -0.07 -0.04 -0.04 1.64 1.59 1bhiA12 LEU 24 HD13 0.35 0.02 -0.34 -0.04 0.93 0.91 1bhiA12 LEU 24 HD23 0.19 0.01 -0.15 -0.04 0.89 0.90 1bhiA12 ALA 25 H -0.12 0.46 -0.26 -0.55 8.40 7.93 1bhiA12 ALA 25 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1bhiA12 ALA 25 HB3 -0.06 0.04 0.13 -0.04 1.41 1.49 1bhiA12 VAL 26 H -0.05 0.42 -0.01 -0.55 8.24 8.04 1bhiA12 VAL 26 HA 0.03 0.05 0.38 -0.75 4.13 3.84 1bhiA12 VAL 26 HB 0.00 0.01 0.03 -0.04 2.12 2.13 1bhiA12 VAL 26 HG13 -0.02 0.03 0.06 -0.04 0.97 0.99 1bhiA12 VAL 26 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 1bhiA12 HIS 27 H -0.04 0.35 -0.40 -0.55 8.41 7.78 1bhiA12 HIS 27 HA -0.07 0.04 0.42 -0.75 4.63 4.27 1bhiA12 HIS 27 HB2 -0.24 0.03 0.10 -0.04 3.26 3.11 1bhiA12 HIS 27 HB3 -0.24 0.08 0.13 -0.04 3.20 3.14 1bhiA12 HIS 27 HD2 0.28 -0.00 -0.13 -0.04 6.97 7.06 1bhiA12 HIS 27 HE1 0.15 -0.01 0.00 -0.04 7.75 7.85 1bhiA12 LYS 28 H 0.07 0.61 -0.12 -0.55 8.42 8.43 1bhiA12 LYS 28 HA 0.21 0.01 0.47 -0.75 4.32 4.26 1bhiA12 LYS 28 HB2 0.07 0.12 0.22 -0.04 1.87 2.25 1bhiA12 LYS 28 HB3 0.10 -0.07 0.04 -0.04 1.79 1.83 1bhiA12 LYS 28 HG2 0.22 -0.05 0.06 -0.04 1.46 1.66 1bhiA12 LYS 28 HG3 0.10 -0.02 -0.03 -0.04 1.46 1.47 1bhiA12 LYS 28 HD2 0.13 0.03 0.06 -0.04 1.69 1.87 1bhiA12 LYS 28 HD3 0.14 -0.24 0.07 -0.04 1.68 1.61 1bhiA12 LYS 28 HE2 0.09 0.00 -0.01 -0.04 2.99 3.03 1bhiA12 LYS 28 HE3 0.08 0.01 0.00 -0.04 2.99 3.04 1bhiA12 HIS 29 H 0.10 0.54 -0.26 -0.55 8.41 8.24 1bhiA12 HIS 29 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1bhiA12 HIS 29 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 1bhiA12 HIS 29 HB3 -0.04 0.18 0.12 -0.04 3.20 3.42 1bhiA12 HIS 29 HD2 -0.02 0.00 -0.03 -0.04 6.97 6.88 1bhiA12 HIS 29 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1bhiA12 LYS 30 H -0.11 0.36 -0.36 -0.55 8.42 7.76 1bhiA12 LYS 30 HA -0.19 0.05 0.43 -0.75 4.32 3.86 1bhiA12 LYS 30 HB2 -0.46 0.19 0.14 -0.04 1.87 1.69 1bhiA12 LYS 30 HB3 -0.25 -0.04 0.02 -0.04 1.79 1.48 1bhiA12 LYS 30 HG2 -0.11 0.23 0.13 -0.04 1.46 1.67 1bhiA12 LYS 30 HG3 -0.13 -0.06 0.04 -0.04 1.46 1.27 1bhiA12 LYS 30 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 1bhiA12 LYS 30 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1bhiA12 LYS 30 HE2 -0.08 -0.03 0.02 -0.04 2.99 2.86 1bhiA12 LYS 30 HE3 -0.11 0.04 0.07 -0.04 2.99 2.94 1bhiA12 HIS 31 H -0.23 0.28 -0.24 -0.55 8.41 7.67 1bhiA12 HIS 31 HA -0.06 0.04 0.36 -0.75 4.63 4.22 1bhiA12 HIS 31 HB2 -0.03 0.14 0.17 -0.04 3.26 3.50 1bhiA12 HIS 31 HB3 -0.02 -0.03 -0.00 -0.04 3.20 3.11 1bhiA12 HIS 31 HD2 -0.05 -0.06 -0.10 -0.04 6.97 6.72 1bhiA12 HIS 31 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.59 1bhiA12 GLU 32 H 0.06 0.59 -0.11 -0.55 8.60 8.58 1bhiA12 GLU 32 HA 0.05 -0.01 0.41 -0.75 4.29 3.98 1bhiA12 GLU 32 HB2 0.10 0.02 0.10 -0.04 2.09 2.26 1bhiA12 GLU 32 HB3 0.06 0.14 0.17 -0.04 1.99 2.31 1bhiA12 GLU 32 HG2 0.05 -0.03 -0.12 -0.04 2.34 2.20 1bhiA12 GLU 32 HG3 0.06 -0.03 0.06 -0.04 2.34 2.39 1bhiA12 MET 33 H -0.13 0.57 -0.36 -0.55 8.47 8.01 1bhiA12 MET 33 HA -0.05 -0.02 0.54 -0.75 4.52 4.23 1bhiA12 MET 33 HB2 -0.18 0.18 0.22 -0.04 2.15 2.33 1bhiA12 MET 33 HB3 -0.07 -0.26 0.21 -0.04 2.03 1.87 1bhiA12 MET 33 HG2 -0.16 -0.08 0.02 -0.04 2.63 2.37 1bhiA12 MET 33 HG3 -0.48 0.12 0.04 -0.04 2.56 2.21 1bhiA12 MET 33 HE3 0.03 -0.02 0.01 -0.04 2.10 2.08 1bhiA12 THR 34 H -0.01 0.57 -0.46 -0.55 8.28 7.84 1bhiA12 THR 34 HA -0.00 0.09 0.38 -0.75 4.39 4.11 1bhiA12 THR 34 HB 0.02 0.23 0.14 -0.04 4.32 4.67 1bhiA12 THR 34 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1bhiA12 LEU 35 H -0.00 0.08 -0.24 -0.55 8.37 7.66 1bhiA12 LEU 35 HA -0.02 0.17 0.45 -0.75 4.35 4.19 1bhiA12 LEU 35 HB2 -0.00 0.03 -0.28 -0.04 1.64 1.35 1bhiA12 LEU 35 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1bhiA12 LEU 35 HG -0.01 0.01 0.06 -0.04 1.64 1.66 1bhiA12 LEU 35 HD13 -0.02 0.01 0.04 -0.04 0.93 0.93 1bhiA12 LEU 35 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1bhiA12 LYS 36 H 0.00 0.17 -0.19 -0.55 8.42 7.85 1bhiA12 LYS 36 HA 0.04 0.17 0.71 -0.75 4.32 4.48 1bhiA12 LYS 36 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1bhiA12 LYS 36 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1bhiA12 LYS 36 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.41 1bhiA12 LYS 36 HG3 0.06 0.01 -0.20 -0.04 1.46 1.29 1bhiA12 LYS 36 HD2 0.04 0.04 0.13 -0.04 1.69 1.86 1bhiA12 LYS 36 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 1bhiA12 LYS 36 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1bhiA12 LYS 36 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1bhiA12 PHE 37 H 0.07 0.06 -0.07 -0.55 8.34 7.84 1bhiA12 PHE 37 HA -0.02 0.13 0.49 -0.75 4.62 4.47 1bhiA12 PHE 37 HB2 -0.02 0.12 -0.11 -0.04 3.15 3.10 1bhiA12 PHE 37 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.94 1bhiA12 PHE 37 HD2 -0.02 0.06 -0.01 -0.04 7.28 7.27 1bhiA12 PHE 37 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1bhiA12 PHE 37 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1bhiA12 GLY 38 H 0.15 0.29 0.06 -0.55 8.43 8.38 1bhiA12 GLY 38 HA2 -0.12 0.16 0.18 -0.51 4.01 3.72 1bhiA12 GLY 38 HA3 -0.29 0.13 0.32 -0.51 4.01 3.66