============================================================================= 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 -8.330 -1.638 3.014 -99.200 -91.000 PHE 18 1.000 -2.621 4.152 -0.393 -99.200 -91.000 HIS 23 0.900 -7.510 3.060 -4.386 -99.200 -91.000 HIS 27 0.900 1.972 3.193 -1.231 -99.200 -91.000 HIS 29 0.900 3.643 -5.351 -8.205 -99.200 -91.000 HIS 31 0.900 6.231 1.805 -1.405 -99.200 -91.000 PHE 37 1.000 8.264 0.685 -13.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA1 MET 1 HA 0.01 -0.02 0.12 -0.75 4.52 3.88 1bhiA1 MET 1 HB2 0.02 0.04 -0.24 -0.04 2.15 1.92 1bhiA1 MET 1 HB3 0.01 -0.13 0.04 -0.04 2.03 1.91 1bhiA1 MET 1 HG2 0.03 0.02 0.00 -0.04 2.63 2.64 1bhiA1 MET 1 HG3 0.02 0.03 -0.01 -0.04 2.56 2.56 1bhiA1 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1bhiA1 SER 2 H 0.01 0.10 0.06 -0.55 8.46 8.07 1bhiA1 SER 2 HA 0.00 0.12 0.48 -0.75 4.49 4.33 1bhiA1 SER 2 HB2 0.00 0.00 0.11 -0.04 3.95 4.03 1bhiA1 SER 2 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1bhiA1 ASP 3 H 0.00 0.07 -0.19 -0.55 8.40 7.74 1bhiA1 ASP 3 HA -0.02 0.17 0.83 -0.75 4.63 4.86 1bhiA1 ASP 3 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.63 1bhiA1 ASP 3 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.78 1bhiA1 ASP 4 H -0.01 0.28 -0.19 -0.55 8.40 7.94 1bhiA1 ASP 4 HA 0.03 0.08 0.35 -0.75 4.63 4.33 1bhiA1 ASP 4 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 1bhiA1 ASP 4 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.63 1bhiA1 LYS 5 H -0.07 -0.01 -0.24 -0.55 8.42 7.54 1bhiA1 LYS 5 HA -0.19 0.00 0.25 -0.75 4.32 3.63 1bhiA1 LYS 5 HB2 -0.14 0.00 -0.25 -0.04 1.87 1.44 1bhiA1 LYS 5 HB3 -0.31 0.16 0.07 -0.04 1.79 1.67 1bhiA1 LYS 5 HG2 -0.73 -0.06 -0.05 -0.04 1.46 0.57 1bhiA1 LYS 5 HG3 -0.40 0.05 -0.12 -0.04 1.46 0.95 1bhiA1 LYS 5 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.52 1bhiA1 LYS 5 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.44 1bhiA1 LYS 5 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.83 1bhiA1 LYS 5 HE3 -0.12 -0.00 -0.03 -0.04 2.99 2.80 1bhiA1 PRO 6 HA -0.00 0.13 0.33 -0.51 4.44 4.39 1bhiA1 PRO 6 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 1bhiA1 PRO 6 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1bhiA1 PRO 6 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1bhiA1 PRO 6 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1bhiA1 PRO 6 HD2 -0.12 0.08 0.14 -0.04 3.68 3.74 1bhiA1 PRO 6 HD3 -0.07 0.01 0.06 -0.04 3.65 3.61 1bhiA1 PHE 7 H 0.27 0.39 0.21 -0.55 8.34 8.66 1bhiA1 PHE 7 HA 0.06 0.09 0.52 -0.75 4.62 4.54 1bhiA1 PHE 7 HB2 0.15 -0.05 0.09 -0.04 3.15 3.30 1bhiA1 PHE 7 HB3 0.09 -0.06 -0.06 -0.04 3.06 2.99 1bhiA1 PHE 7 HD2 0.04 0.05 -0.18 -0.04 7.28 7.15 1bhiA1 PHE 7 HE2 -0.00 0.13 0.04 -0.04 7.38 7.51 1bhiA1 PHE 7 HZ -0.01 -0.02 0.04 -0.04 7.32 7.29 1bhiA1 LEU 8 H 0.08 0.28 0.13 -0.55 8.37 8.31 1bhiA1 LEU 8 HA 0.12 0.16 0.65 -0.75 4.35 4.52 1bhiA1 LEU 8 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1bhiA1 LEU 8 HB3 0.05 0.08 -0.04 -0.04 1.64 1.70 1bhiA1 LEU 8 HG 0.01 0.13 -0.11 -0.04 1.64 1.63 1bhiA1 LEU 8 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1bhiA1 LEU 8 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 1bhiA1 CYS 9 H 0.21 0.73 0.23 -0.55 8.50 9.12 1bhiA1 CYS 9 HA 0.21 -0.01 0.38 -0.75 4.58 4.40 1bhiA1 CYS 9 HB2 0.47 0.00 0.01 -0.04 2.97 3.41 1bhiA1 CYS 9 HB3 0.31 -0.02 0.11 -0.04 2.97 3.33 1bhiA1 THR 10 H 0.12 0.13 0.10 -0.55 8.28 8.08 1bhiA1 THR 10 HA 0.05 0.17 0.71 -0.75 4.39 4.57 1bhiA1 THR 10 HB 0.04 0.00 0.12 -0.04 4.32 4.44 1bhiA1 THR 10 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 1bhiA1 ALA 11 H 0.04 0.39 -0.01 -0.55 8.40 8.27 1bhiA1 ALA 11 HA -0.05 0.25 0.77 -0.75 4.34 4.55 1bhiA1 ALA 11 HB3 -0.19 -0.01 -0.06 -0.04 1.41 1.11 1bhiA1 PRO 12 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1bhiA1 PRO 12 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1bhiA1 PRO 12 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1bhiA1 PRO 12 HG2 -0.05 0.05 0.14 -0.04 2.03 2.13 1bhiA1 PRO 12 HG3 -0.03 0.08 0.10 -0.04 2.03 2.13 1bhiA1 PRO 12 HD2 -0.11 0.12 0.23 -0.04 3.68 3.87 1bhiA1 PRO 12 HD3 -0.04 0.19 0.16 -0.04 3.65 3.92 1bhiA1 GLY 13 H -0.01 0.17 0.15 -0.55 8.43 8.20 1bhiA1 GLY 13 HA2 -0.00 0.02 0.35 -0.51 4.01 3.88 1bhiA1 GLY 13 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 1bhiA1 CYS 14 H -0.04 0.31 -1.06 -0.55 8.50 7.16 1bhiA1 CYS 14 HA 0.04 0.11 0.43 -0.75 4.58 4.40 1bhiA1 CYS 14 HB2 -0.06 0.07 -0.00 -0.04 2.97 2.94 1bhiA1 CYS 14 HB3 -0.12 -0.12 -0.02 -0.04 2.97 2.66 1bhiA1 GLY 15 H 0.03 0.10 -0.08 -0.55 8.43 7.93 1bhiA1 GLY 15 HA2 0.11 0.10 0.33 -0.51 4.01 4.04 1bhiA1 GLY 15 HA3 0.05 0.02 0.30 -0.51 4.01 3.88 1bhiA1 GLN 16 H 0.26 -0.07 -0.20 -0.55 8.47 7.91 1bhiA1 GLN 16 HA -0.07 0.19 0.58 -0.75 4.36 4.31 1bhiA1 GLN 16 HB2 -0.06 -0.08 -0.00 -0.04 2.15 1.96 1bhiA1 GLN 16 HB3 -0.56 0.02 0.06 -0.04 2.02 1.49 1bhiA1 GLN 16 HG2 -0.07 0.03 0.04 -0.04 2.40 2.35 1bhiA1 GLN 16 HG3 0.10 0.08 -0.12 -0.04 2.39 2.41 1bhiA1 GLN 16 HE21 0.10 0.06 -0.01 -0.04 6.97 7.07 1bhiA1 GLN 16 HE22 0.16 -0.02 -0.02 -0.04 7.69 7.77 1bhiA1 ARG 17 H -0.41 0.19 0.20 -0.55 8.46 7.90 1bhiA1 ARG 17 HA 0.05 0.36 0.95 -0.75 4.34 4.94 1bhiA1 ARG 17 HB2 -0.04 0.06 -0.12 -0.04 1.90 1.76 1bhiA1 ARG 17 HB3 -0.12 -0.03 0.04 -0.04 1.80 1.64 1bhiA1 ARG 17 HG2 0.08 0.01 -0.05 -0.04 1.67 1.66 1bhiA1 ARG 17 HG3 0.01 -0.02 -0.14 -0.04 1.67 1.48 1bhiA1 ARG 17 HD2 -0.04 -0.05 -0.56 -0.04 3.22 2.53 1bhiA1 ARG 17 HD3 0.04 0.01 -0.19 -0.04 3.22 3.04 1bhiA1 PHE 18 H 0.29 0.44 0.24 -0.55 8.34 8.76 1bhiA1 PHE 18 HA 0.08 0.16 0.81 -0.75 4.62 4.92 1bhiA1 PHE 18 HB2 0.05 0.12 0.03 -0.04 3.15 3.31 1bhiA1 PHE 18 HB3 0.15 -0.18 0.15 -0.04 3.06 3.14 1bhiA1 PHE 18 HD2 0.04 0.05 -0.13 -0.04 7.28 7.20 1bhiA1 PHE 18 HE2 -0.23 0.00 -0.17 -0.04 7.38 6.95 1bhiA1 PHE 18 HZ -0.98 0.01 -0.10 -0.04 7.32 6.20 1bhiA1 THR 19 H 0.31 0.10 0.20 -0.55 8.28 8.34 1bhiA1 THR 19 HA 0.21 0.19 0.58 -0.75 4.39 4.61 1bhiA1 THR 19 HB 0.12 0.06 0.07 -0.04 4.32 4.53 1bhiA1 THR 19 HG23 0.10 0.02 0.02 -0.04 1.22 1.31 1bhiA1 ASN 20 H -0.06 -0.01 0.06 -0.55 8.53 7.98 1bhiA1 ASN 20 HA -0.42 0.37 0.89 -0.75 4.76 4.84 1bhiA1 ASN 20 HB2 -0.82 -0.18 0.06 -0.04 2.88 1.90 1bhiA1 ASN 20 HB3 -0.38 -0.01 0.18 -0.04 2.79 2.53 1bhiA1 ASN 20 HD21 -0.44 -0.08 0.01 -0.04 7.03 6.48 1bhiA1 ASN 20 HD22 0.06 0.10 -0.04 -0.04 7.74 7.83 1bhiA1 GLU 21 H -0.90 0.27 0.18 -0.55 8.60 7.60 1bhiA1 GLU 21 HA -0.78 0.16 0.52 -0.75 4.29 3.43 1bhiA1 GLU 21 HB2 -0.57 0.09 0.13 -0.04 2.09 1.71 1bhiA1 GLU 21 HB3 -0.27 0.02 0.01 -0.04 1.99 1.71 1bhiA1 GLU 21 HG2 -0.04 0.04 0.03 -0.04 2.34 2.33 1bhiA1 GLU 21 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 1bhiA1 ASP 22 H -0.46 0.08 -0.14 -0.55 8.40 7.33 1bhiA1 ASP 22 HA -0.17 0.13 0.38 -0.75 4.63 4.21 1bhiA1 ASP 22 HB2 -0.19 0.07 0.10 -0.04 2.71 2.65 1bhiA1 ASP 22 HB3 -0.46 -0.06 0.09 -0.04 2.70 2.22 1bhiA1 HIS 23 H -0.65 0.10 -0.23 -0.55 8.41 7.09 1bhiA1 HIS 23 HA -0.22 0.11 0.40 -0.75 4.63 4.17 1bhiA1 HIS 23 HB2 -0.30 0.06 0.02 -0.04 3.26 3.00 1bhiA1 HIS 23 HB3 -0.19 0.08 0.05 -0.04 3.20 3.10 1bhiA1 HIS 23 HD2 0.14 -0.11 0.12 -0.04 6.97 7.07 1bhiA1 HIS 23 HE1 -0.02 0.06 -0.01 -0.04 7.75 7.73 1bhiA1 LEU 24 H -0.38 0.14 -0.42 -0.55 8.37 7.17 1bhiA1 LEU 24 HA -0.52 0.07 0.38 -0.75 4.35 3.52 1bhiA1 LEU 24 HB2 -0.13 0.07 0.07 -0.04 1.64 1.62 1bhiA1 LEU 24 HB3 -0.13 0.09 0.05 -0.04 1.64 1.61 1bhiA1 LEU 24 HG 0.09 -0.08 -0.01 -0.04 1.64 1.60 1bhiA1 LEU 24 HD13 0.34 0.01 -0.24 -0.04 0.93 1.00 1bhiA1 LEU 24 HD23 0.17 0.01 -0.16 -0.04 0.89 0.87 1bhiA1 ALA 25 H -0.18 0.50 -0.25 -0.55 8.40 7.92 1bhiA1 ALA 25 HA -0.04 0.03 0.39 -0.75 4.34 3.97 1bhiA1 ALA 25 HB3 -0.09 0.05 0.13 -0.04 1.41 1.45 1bhiA1 VAL 26 H -0.08 0.43 -0.03 -0.55 8.24 8.02 1bhiA1 VAL 26 HA 0.02 0.04 0.38 -0.75 4.13 3.81 1bhiA1 VAL 26 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1bhiA1 VAL 26 HG13 -0.03 0.03 0.06 -0.04 0.97 0.98 1bhiA1 VAL 26 HG23 -0.04 0.03 0.05 -0.04 0.95 0.94 1bhiA1 HIS 27 H -0.05 0.34 -0.43 -0.55 8.41 7.72 1bhiA1 HIS 27 HA -0.14 0.04 0.37 -0.75 4.63 4.15 1bhiA1 HIS 27 HB2 -0.36 0.11 0.10 -0.04 3.26 3.07 1bhiA1 HIS 27 HB3 -0.24 0.06 0.15 -0.04 3.20 3.12 1bhiA1 HIS 27 HD2 0.29 -0.01 -0.14 -0.04 6.97 7.07 1bhiA1 HIS 27 HE1 0.39 0.03 -0.05 -0.04 7.75 8.07 1bhiA1 LYS 28 H 0.04 0.67 -0.08 -0.55 8.42 8.50 1bhiA1 LYS 28 HA 0.10 0.01 0.46 -0.75 4.32 4.14 1bhiA1 LYS 28 HB2 0.05 0.13 0.19 -0.04 1.87 2.20 1bhiA1 LYS 28 HB3 0.07 -0.05 0.02 -0.04 1.79 1.79 1bhiA1 LYS 28 HG2 0.21 -0.09 -0.01 -0.04 1.46 1.53 1bhiA1 LYS 28 HG3 0.11 0.07 0.02 -0.04 1.46 1.62 1bhiA1 LYS 28 HD2 0.13 -0.20 0.04 -0.04 1.69 1.62 1bhiA1 LYS 28 HD3 0.08 0.03 0.02 -0.04 1.68 1.76 1bhiA1 LYS 28 HE2 0.10 -0.04 0.05 -0.04 2.99 3.06 1bhiA1 LYS 28 HE3 0.11 -0.05 -0.15 -0.04 2.99 2.86 1bhiA1 HIS 29 H 0.07 0.64 -0.12 -0.55 8.41 8.45 1bhiA1 HIS 29 HA -0.04 -0.03 0.35 -0.75 4.63 4.16 1bhiA1 HIS 29 HB2 -0.05 0.05 0.09 -0.04 3.26 3.31 1bhiA1 HIS 29 HB3 -0.07 0.11 0.15 -0.04 3.20 3.35 1bhiA1 HIS 29 HD2 -0.07 0.02 -0.06 -0.04 6.97 6.81 1bhiA1 HIS 29 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.63 1bhiA1 LYS 30 H -0.11 0.42 -0.27 -0.55 8.42 7.90 1bhiA1 LYS 30 HA -0.27 0.09 0.36 -0.75 4.32 3.75 1bhiA1 LYS 30 HB2 -0.11 0.01 -0.01 -0.04 1.87 1.71 1bhiA1 LYS 30 HB3 -0.09 -0.04 0.06 -0.04 1.79 1.68 1bhiA1 LYS 30 HG2 -0.29 0.19 0.16 -0.04 1.46 1.48 1bhiA1 LYS 30 HG3 -0.62 0.02 -0.05 -0.04 1.46 0.77 1bhiA1 LYS 30 HD2 -0.25 -0.04 0.00 -0.04 1.69 1.36 1bhiA1 LYS 30 HD3 -0.11 -0.02 -0.04 -0.04 1.68 1.47 1bhiA1 LYS 30 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1bhiA1 LYS 30 HE3 -0.04 0.06 -0.10 -0.04 2.99 2.87 1bhiA1 HIS 31 H -0.26 0.26 -0.29 -0.55 8.41 7.57 1bhiA1 HIS 31 HA -0.08 0.04 0.39 -0.75 4.63 4.23 1bhiA1 HIS 31 HB2 -0.10 0.07 0.21 -0.04 3.26 3.40 1bhiA1 HIS 31 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.06 1bhiA1 HIS 31 HD2 -0.42 -0.10 -0.19 -0.04 6.97 6.22 1bhiA1 HIS 31 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.59 1bhiA1 GLU 32 H 0.01 0.66 -0.04 -0.55 8.60 8.68 1bhiA1 GLU 32 HA 0.00 0.03 0.47 -0.75 4.29 4.03 1bhiA1 GLU 32 HB2 -0.02 0.06 0.14 -0.04 2.09 2.23 1bhiA1 GLU 32 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 1bhiA1 GLU 32 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1bhiA1 GLU 32 HG3 0.05 0.04 0.09 -0.04 2.34 2.47 1bhiA1 MET 33 H -0.18 0.63 -0.06 -0.55 8.47 8.31 1bhiA1 MET 33 HA -0.11 0.03 0.63 -0.75 4.52 4.31 1bhiA1 MET 33 HB2 -0.52 0.14 0.22 -0.04 2.15 1.95 1bhiA1 MET 33 HB3 -0.25 -0.12 0.15 -0.04 2.03 1.76 1bhiA1 MET 33 HG2 -0.22 0.08 0.12 -0.04 2.63 2.57 1bhiA1 MET 33 HG3 -0.25 -0.06 0.05 -0.04 2.56 2.25 1bhiA1 MET 33 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1bhiA1 THR 34 H -0.06 0.53 -0.33 -0.55 8.28 7.88 1bhiA1 THR 34 HA -0.05 0.21 0.41 -0.75 4.39 4.21 1bhiA1 THR 34 HB -0.01 0.22 0.13 -0.04 4.32 4.63 1bhiA1 THR 34 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.12 1bhiA1 LEU 35 H -0.07 0.01 -0.47 -0.55 8.37 7.29 1bhiA1 LEU 35 HA -0.03 0.11 0.36 -0.75 4.35 4.04 1bhiA1 LEU 35 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 1bhiA1 LEU 35 HB3 -0.04 0.00 0.05 -0.04 1.64 1.61 1bhiA1 LEU 35 HG -0.11 0.01 -0.13 -0.04 1.64 1.37 1bhiA1 LEU 35 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1bhiA1 LEU 35 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1bhiA1 LYS 36 H -0.16 0.48 -0.49 -0.55 8.42 7.69 1bhiA1 LYS 36 HA -0.29 -0.12 0.37 -0.75 4.32 3.52 1bhiA1 LYS 36 HB2 -0.37 0.09 0.14 -0.04 1.87 1.69 1bhiA1 LYS 36 HB3 -0.38 0.08 0.05 -0.04 1.79 1.50 1bhiA1 LYS 36 HG2 -2.02 -0.01 -0.08 -0.04 1.46 -0.69 1bhiA1 LYS 36 HG3 -0.63 -0.08 0.05 -0.04 1.46 0.77 1bhiA1 LYS 36 HD2 -0.52 0.03 -0.04 -0.04 1.69 1.12 1bhiA1 LYS 36 HD3 -0.64 -0.06 -0.02 -0.04 1.68 0.92 1bhiA1 LYS 36 HE2 -0.44 0.16 -0.03 -0.04 2.99 2.64 1bhiA1 LYS 36 HE3 -0.13 -0.06 -0.06 -0.04 2.99 2.70 1bhiA1 PHE 37 H -0.32 0.03 0.17 -0.55 8.34 7.66 1bhiA1 PHE 37 HA -0.01 -0.06 0.33 -0.75 4.62 4.14 1bhiA1 PHE 37 HB2 -0.01 0.27 0.16 -0.04 3.15 3.53 1bhiA1 PHE 37 HB3 -0.01 -0.04 0.17 -0.04 3.06 3.14 1bhiA1 PHE 37 HD2 -0.01 0.06 -0.05 -0.04 7.28 7.23 1bhiA1 PHE 37 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1bhiA1 PHE 37 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1bhiA1 GLY 38 H 0.02 -0.02 -0.06 -0.55 8.43 7.83 1bhiA1 GLY 38 HA2 0.05 0.04 0.23 -0.51 4.01 3.81 1bhiA1 GLY 38 HA3 0.03 0.17 0.12 -0.51 4.01 3.81