============================================================================= 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 -8.116 -1.932 3.007 -99.200 -91.000 PHE 18 1.000 -2.543 4.054 -0.251 -99.200 -91.000 HIS 23 0.900 -7.288 3.119 -4.500 -99.200 -91.000 HIS 27 0.900 2.113 2.647 -0.659 -99.200 -91.000 HIS 29 0.900 4.034 -5.078 -8.303 -99.200 -91.000 HIS 31 0.900 6.584 1.025 -0.432 -99.200 -91.000 PHE 37 1.000 9.049 -5.041 -14.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhiA4 MET 1 HA -0.01 0.01 0.18 -0.75 4.52 3.95 1bhiA4 MET 1 HB2 -0.01 -0.09 0.09 -0.04 2.15 2.10 1bhiA4 MET 1 HB3 -0.01 0.01 -0.02 -0.04 2.03 1.98 1bhiA4 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 1bhiA4 MET 1 HG3 -0.01 0.02 0.02 -0.04 2.56 2.54 1bhiA4 MET 1 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 1bhiA4 SER 2 H -0.01 0.15 -0.01 -0.55 8.46 8.05 1bhiA4 SER 2 HA 0.00 0.10 0.55 -0.75 4.49 4.38 1bhiA4 SER 2 HB2 0.01 -0.02 0.19 -0.04 3.95 4.08 1bhiA4 SER 2 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1bhiA4 ASP 3 H -0.01 0.68 -0.51 -0.55 8.40 8.01 1bhiA4 ASP 3 HA 0.01 -0.01 0.59 -0.75 4.63 4.47 1bhiA4 ASP 3 HB2 -0.04 -0.01 -0.15 -0.04 2.71 2.47 1bhiA4 ASP 3 HB3 -0.00 0.01 -0.17 -0.04 2.70 2.50 1bhiA4 ASP 4 H -0.00 0.11 0.05 -0.55 8.40 8.01 1bhiA4 ASP 4 HA -0.03 0.12 0.47 -0.75 4.63 4.44 1bhiA4 ASP 4 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 1bhiA4 ASP 4 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 1bhiA4 LYS 5 H -0.05 0.05 -0.14 -0.55 8.42 7.72 1bhiA4 LYS 5 HA -0.28 0.24 0.78 -0.75 4.32 4.31 1bhiA4 LYS 5 HB2 0.02 0.11 0.21 -0.04 1.87 2.17 1bhiA4 LYS 5 HB3 -0.59 -0.02 0.01 -0.04 1.79 1.14 1bhiA4 LYS 5 HG2 -0.06 0.17 -0.18 -0.04 1.46 1.34 1bhiA4 LYS 5 HG3 0.00 -0.11 -0.22 -0.04 1.46 1.09 1bhiA4 LYS 5 HD2 0.19 0.00 -0.01 -0.04 1.69 1.83 1bhiA4 LYS 5 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 1bhiA4 LYS 5 HE2 0.11 -0.00 0.03 -0.04 2.99 3.09 1bhiA4 LYS 5 HE3 0.33 0.01 0.10 -0.04 2.99 3.39 1bhiA4 PRO 6 HA -0.09 0.11 0.44 -0.51 4.44 4.39 1bhiA4 PRO 6 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.12 1bhiA4 PRO 6 HB3 -0.07 0.03 -0.03 -0.04 2.02 1.90 1bhiA4 PRO 6 HG2 -0.11 -0.01 0.06 -0.04 2.03 1.93 1bhiA4 PRO 6 HG3 -0.08 0.14 -0.01 -0.04 2.03 2.03 1bhiA4 PRO 6 HD2 -0.23 0.08 0.09 -0.04 3.68 3.57 1bhiA4 PRO 6 HD3 -0.14 0.32 -0.42 -0.04 3.65 3.37 1bhiA4 PHE 7 H 0.13 0.68 0.28 -0.55 8.34 8.88 1bhiA4 PHE 7 HA 0.05 0.15 0.76 -0.75 4.62 4.83 1bhiA4 PHE 7 HB2 0.16 -0.07 0.10 -0.04 3.15 3.30 1bhiA4 PHE 7 HB3 0.10 -0.01 -0.06 -0.04 3.06 3.06 1bhiA4 PHE 7 HD2 0.05 0.04 -0.33 -0.04 7.28 7.00 1bhiA4 PHE 7 HE2 -0.00 0.03 -0.07 -0.04 7.38 7.30 1bhiA4 PHE 7 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1bhiA4 LEU 8 H 0.11 0.25 0.04 -0.55 8.37 8.23 1bhiA4 LEU 8 HA 0.08 0.15 0.66 -0.75 4.35 4.48 1bhiA4 LEU 8 HB2 0.02 -0.00 -0.05 -0.04 1.64 1.57 1bhiA4 LEU 8 HB3 0.05 -0.02 0.06 -0.04 1.64 1.69 1bhiA4 LEU 8 HG -0.00 0.03 -0.23 -0.04 1.64 1.39 1bhiA4 LEU 8 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1bhiA4 LEU 8 HD23 0.04 0.01 -0.41 -0.04 0.89 0.48 1bhiA4 CYS 9 H 0.17 0.70 0.18 -0.55 8.50 9.00 1bhiA4 CYS 9 HA 0.18 0.00 0.41 -0.75 4.58 4.42 1bhiA4 CYS 9 HB2 0.42 -0.04 0.05 -0.04 2.97 3.35 1bhiA4 CYS 9 HB3 0.32 -0.06 0.14 -0.04 2.97 3.34 1bhiA4 THR 10 H 0.09 0.20 0.26 -0.55 8.28 8.28 1bhiA4 THR 10 HA 0.04 0.04 0.42 -0.75 4.39 4.13 1bhiA4 THR 10 HB 0.04 -0.04 0.15 -0.04 4.32 4.42 1bhiA4 THR 10 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1bhiA4 ALA 11 H 0.01 0.34 0.36 -0.55 8.40 8.56 1bhiA4 ALA 11 HA -0.03 0.03 0.49 -0.75 4.34 4.08 1bhiA4 ALA 11 HB3 -0.10 0.01 -0.12 -0.04 1.41 1.15 1bhiA4 PRO 12 HA -0.01 0.11 0.49 -0.51 4.44 4.52 1bhiA4 PRO 12 HB2 -0.01 0.03 0.12 -0.04 2.28 2.38 1bhiA4 PRO 12 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1bhiA4 PRO 12 HG2 -0.03 -0.03 0.14 -0.04 2.03 2.07 1bhiA4 PRO 12 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1bhiA4 PRO 12 HD2 -0.08 0.14 0.18 -0.04 3.68 3.88 1bhiA4 PRO 12 HD3 -0.03 0.15 0.17 -0.04 3.65 3.89 1bhiA4 GLY 13 H -0.01 0.14 0.04 -0.55 8.43 8.05 1bhiA4 GLY 13 HA2 0.01 0.14 0.54 -0.51 4.01 4.19 1bhiA4 GLY 13 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 1bhiA4 CYS 14 H 0.01 0.44 -1.07 -0.55 8.50 7.32 1bhiA4 CYS 14 HA 0.08 0.01 0.44 -0.75 4.58 4.35 1bhiA4 CYS 14 HB2 0.11 0.14 -0.09 -0.04 2.97 3.09 1bhiA4 CYS 14 HB3 -0.09 -0.05 -0.22 -0.04 2.97 2.56 1bhiA4 GLY 15 H 0.08 0.07 0.02 -0.55 8.43 8.04 1bhiA4 GLY 15 HA2 0.06 0.38 0.52 -0.51 4.01 4.46 1bhiA4 GLY 15 HA3 0.02 0.01 0.32 -0.51 4.01 3.86 1bhiA4 GLN 16 H 0.11 0.12 0.09 -0.55 8.47 8.24 1bhiA4 GLN 16 HA -0.18 0.11 0.61 -0.75 4.36 4.14 1bhiA4 GLN 16 HB2 -0.21 0.00 0.11 -0.04 2.15 2.01 1bhiA4 GLN 16 HB3 -0.60 0.05 0.01 -0.04 2.02 1.43 1bhiA4 GLN 16 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 1bhiA4 GLN 16 HG3 -0.08 0.04 0.03 -0.04 2.39 2.34 1bhiA4 GLN 16 HE21 0.25 0.06 0.03 -0.04 6.97 7.27 1bhiA4 GLN 16 HE22 0.26 0.02 0.02 -0.04 7.69 7.94 1bhiA4 ARG 17 H -0.47 0.18 0.22 -0.55 8.46 7.84 1bhiA4 ARG 17 HA -0.10 0.38 1.01 -0.75 4.34 4.88 1bhiA4 ARG 17 HB2 -0.08 0.04 -0.17 -0.04 1.90 1.65 1bhiA4 ARG 17 HB3 -0.16 -0.02 0.00 -0.04 1.80 1.59 1bhiA4 ARG 17 HG2 0.04 0.01 -0.23 -0.04 1.67 1.45 1bhiA4 ARG 17 HG3 -0.03 0.00 -0.30 -0.04 1.67 1.31 1bhiA4 ARG 17 HD2 -0.08 -0.05 -0.48 -0.04 3.22 2.57 1bhiA4 ARG 17 HD3 -0.01 0.01 -0.25 -0.04 3.22 2.93 1bhiA4 PHE 18 H 0.25 0.51 0.27 -0.55 8.34 8.81 1bhiA4 PHE 18 HA 0.10 0.17 0.84 -0.75 4.62 4.98 1bhiA4 PHE 18 HB2 0.16 0.11 0.03 -0.04 3.15 3.41 1bhiA4 PHE 18 HB3 0.25 -0.14 0.15 -0.04 3.06 3.28 1bhiA4 PHE 18 HD2 0.05 0.07 -0.06 -0.04 7.28 7.29 1bhiA4 PHE 18 HE2 -0.26 0.05 -0.14 -0.04 7.38 6.99 1bhiA4 PHE 18 HZ -0.69 0.01 -0.10 -0.04 7.32 6.50 1bhiA4 THR 19 H 0.31 0.13 0.21 -0.55 8.28 8.38 1bhiA4 THR 19 HA 0.12 0.17 0.54 -0.75 4.39 4.47 1bhiA4 THR 19 HB 0.10 -0.04 0.10 -0.04 4.32 4.43 1bhiA4 THR 19 HG23 0.07 0.03 0.08 -0.04 1.22 1.36 1bhiA4 ASN 20 H 0.16 0.02 0.04 -0.55 8.53 8.20 1bhiA4 ASN 20 HA 0.14 0.28 0.94 -0.75 4.76 5.36 1bhiA4 ASN 20 HB2 -1.04 -0.07 0.12 -0.04 2.88 1.86 1bhiA4 ASN 20 HB3 -0.34 -0.10 0.12 -0.04 2.79 2.42 1bhiA4 ASN 20 HD21 -0.20 -0.03 0.02 -0.04 7.03 6.78 1bhiA4 ASN 20 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 1bhiA4 GLU 21 H -0.36 0.26 0.17 -0.55 8.60 8.12 1bhiA4 GLU 21 HA -1.03 0.16 0.48 -0.75 4.29 3.15 1bhiA4 GLU 21 HB2 -0.51 0.05 0.05 -0.04 2.09 1.64 1bhiA4 GLU 21 HB3 -1.42 0.11 0.07 -0.04 1.99 0.71 1bhiA4 GLU 21 HG2 -0.27 -0.12 0.05 -0.04 2.34 1.96 1bhiA4 GLU 21 HG3 -0.21 0.08 -0.00 -0.04 2.34 2.16 1bhiA4 ASP 22 H -0.32 0.06 -0.21 -0.55 8.40 7.39 1bhiA4 ASP 22 HA -0.14 0.14 0.42 -0.75 4.63 4.30 1bhiA4 ASP 22 HB2 -0.12 0.07 0.09 -0.04 2.71 2.70 1bhiA4 ASP 22 HB3 -0.32 -0.07 0.08 -0.04 2.70 2.35 1bhiA4 HIS 23 H -0.45 0.12 -0.24 -0.55 8.41 7.29 1bhiA4 HIS 23 HA -0.22 0.10 0.40 -0.75 4.63 4.15 1bhiA4 HIS 23 HB2 -0.23 0.09 0.06 -0.04 3.26 3.14 1bhiA4 HIS 23 HB3 -0.34 0.07 0.06 -0.04 3.20 2.96 1bhiA4 HIS 23 HD2 0.17 -0.08 0.12 -0.04 6.97 7.13 1bhiA4 HIS 23 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 1bhiA4 LEU 24 H -0.28 0.15 -0.46 -0.55 8.37 7.24 1bhiA4 LEU 24 HA -0.36 0.09 0.44 -0.75 4.35 3.77 1bhiA4 LEU 24 HB2 -0.05 0.03 0.07 -0.04 1.64 1.64 1bhiA4 LEU 24 HB3 -0.19 0.12 0.05 -0.04 1.64 1.58 1bhiA4 LEU 24 HG 0.12 -0.04 0.00 -0.04 1.64 1.69 1bhiA4 LEU 24 HD13 0.36 0.01 -0.17 -0.04 0.93 1.10 1bhiA4 LEU 24 HD23 0.08 0.00 -0.13 -0.04 0.89 0.80 1bhiA4 ALA 25 H -0.16 0.36 -0.27 -0.55 8.40 7.79 1bhiA4 ALA 25 HA -0.04 0.06 0.41 -0.75 4.34 4.01 1bhiA4 ALA 25 HB3 -0.08 0.05 0.14 -0.04 1.41 1.48 1bhiA4 VAL 26 H -0.05 0.45 -0.02 -0.55 8.24 8.08 1bhiA4 VAL 26 HA 0.07 0.05 0.40 -0.75 4.13 3.90 1bhiA4 VAL 26 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1bhiA4 VAL 26 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 1bhiA4 VAL 26 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 1bhiA4 HIS 27 H -0.05 0.35 -0.35 -0.55 8.41 7.83 1bhiA4 HIS 27 HA -0.10 0.03 0.39 -0.75 4.63 4.19 1bhiA4 HIS 27 HB2 -0.31 0.01 0.11 -0.04 3.26 3.03 1bhiA4 HIS 27 HB3 -0.26 0.05 0.19 -0.04 3.20 3.13 1bhiA4 HIS 27 HD2 0.26 0.03 -0.13 -0.04 6.97 7.08 1bhiA4 HIS 27 HE1 0.32 -0.03 -0.01 -0.04 7.75 7.99 1bhiA4 LYS 28 H 0.08 0.61 -0.19 -0.55 8.42 8.37 1bhiA4 LYS 28 HA 0.15 0.03 0.45 -0.75 4.32 4.20 1bhiA4 LYS 28 HB2 0.12 0.04 0.12 -0.04 1.87 2.12 1bhiA4 LYS 28 HB3 0.06 0.06 0.17 -0.04 1.79 2.04 1bhiA4 LYS 28 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 1bhiA4 LYS 28 HG3 0.08 -0.04 -0.10 -0.04 1.46 1.35 1bhiA4 LYS 28 HD2 0.14 -0.00 0.01 -0.04 1.69 1.80 1bhiA4 LYS 28 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.70 1bhiA4 LYS 28 HE2 0.09 -0.07 0.05 -0.04 2.99 3.01 1bhiA4 LYS 28 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 1bhiA4 HIS 29 H 0.10 0.64 -0.09 -0.55 8.41 8.51 1bhiA4 HIS 29 HA -0.00 -0.00 0.40 -0.75 4.63 4.27 1bhiA4 HIS 29 HB2 -0.01 0.03 0.11 -0.04 3.26 3.35 1bhiA4 HIS 29 HB3 -0.03 0.09 0.16 -0.04 3.20 3.38 1bhiA4 HIS 29 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.88 1bhiA4 HIS 29 HE1 0.08 0.05 0.02 -0.04 7.75 7.85 1bhiA4 LYS 30 H -0.10 0.49 -0.29 -0.55 8.42 7.97 1bhiA4 LYS 30 HA -0.27 -0.01 0.39 -0.75 4.32 3.68 1bhiA4 LYS 30 HB2 -0.18 0.02 0.13 -0.04 1.87 1.80 1bhiA4 LYS 30 HB3 -0.41 0.16 0.12 -0.04 1.79 1.62 1bhiA4 LYS 30 HG2 -0.25 0.03 -0.09 -0.04 1.46 1.11 1bhiA4 LYS 30 HG3 -0.19 -0.05 0.07 -0.04 1.46 1.26 1bhiA4 LYS 30 HD2 -0.12 -0.04 -0.00 -0.04 1.69 1.49 1bhiA4 LYS 30 HD3 -0.11 -0.04 0.00 -0.04 1.68 1.49 1bhiA4 LYS 30 HE2 -0.07 -0.06 -0.01 -0.04 2.99 2.81 1bhiA4 LYS 30 HE3 -0.22 0.04 0.03 -0.04 2.99 2.80 1bhiA4 HIS 31 H -0.21 0.29 -0.31 -0.55 8.41 7.64 1bhiA4 HIS 31 HA -0.09 0.02 0.39 -0.75 4.63 4.19 1bhiA4 HIS 31 HB2 -0.08 0.15 0.19 -0.04 3.26 3.48 1bhiA4 HIS 31 HB3 -0.05 -0.06 -0.02 -0.04 3.20 3.02 1bhiA4 HIS 31 HD2 -0.40 -0.04 -0.11 -0.04 6.97 6.38 1bhiA4 HIS 31 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 1bhiA4 GLU 32 H 0.06 0.52 -0.07 -0.55 8.60 8.56 1bhiA4 GLU 32 HA 0.05 -0.05 0.36 -0.75 4.29 3.90 1bhiA4 GLU 32 HB2 0.13 0.06 0.19 -0.04 2.09 2.43 1bhiA4 GLU 32 HB3 0.12 -0.00 -0.01 -0.04 1.99 2.06 1bhiA4 GLU 32 HG2 0.08 -0.06 0.02 -0.04 2.34 2.34 1bhiA4 GLU 32 HG3 0.05 -0.03 0.07 -0.04 2.34 2.39 1bhiA4 MET 33 H -0.09 0.51 -0.31 -0.55 8.47 8.03 1bhiA4 MET 33 HA -0.05 0.13 0.52 -0.75 4.52 4.36 1bhiA4 MET 33 HB2 -0.25 0.09 0.21 -0.04 2.15 2.16 1bhiA4 MET 33 HB3 -0.23 -0.18 -0.01 -0.04 2.03 1.57 1bhiA4 MET 33 HG2 -0.07 0.13 0.07 -0.04 2.63 2.72 1bhiA4 MET 33 HG3 -0.40 0.11 0.04 -0.04 2.56 2.27 1bhiA4 MET 33 HE3 -0.55 -0.01 -0.13 -0.04 2.10 1.37 1bhiA4 THR 34 H -0.03 0.29 0.23 -0.55 8.28 8.21 1bhiA4 THR 34 HA -0.03 0.14 0.49 -0.75 4.39 4.24 1bhiA4 THR 34 HB -0.01 -0.06 0.18 -0.04 4.32 4.38 1bhiA4 THR 34 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 1bhiA4 LEU 35 H -0.09 0.72 0.03 -0.55 8.37 8.48 1bhiA4 LEU 35 HA -0.11 0.01 0.28 -0.75 4.35 3.77 1bhiA4 LEU 35 HB2 -0.05 -0.04 -0.26 -0.04 1.64 1.25 1bhiA4 LEU 35 HB3 -0.05 0.10 0.23 -0.04 1.64 1.88 1bhiA4 LEU 35 HG -0.07 -0.03 0.16 -0.04 1.64 1.66 1bhiA4 LEU 35 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 1bhiA4 LEU 35 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.84 1bhiA4 LYS 36 H -0.14 0.22 -0.55 -0.55 8.42 7.40 1bhiA4 LYS 36 HA -0.28 0.04 0.35 -0.75 4.32 3.67 1bhiA4 LYS 36 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.78 1bhiA4 LYS 36 HB3 -0.06 0.21 -0.07 -0.04 1.79 1.83 1bhiA4 LYS 36 HG2 -0.04 0.20 -0.47 -0.04 1.46 1.11 1bhiA4 LYS 36 HG3 -0.01 -0.15 -0.33 -0.04 1.46 0.92 1bhiA4 LYS 36 HD2 0.01 0.13 -0.07 -0.04 1.69 1.73 1bhiA4 LYS 36 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1bhiA4 LYS 36 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1bhiA4 LYS 36 HE3 -0.01 0.16 -0.01 -0.04 2.99 3.08 1bhiA4 PHE 37 H -0.18 0.15 0.08 -0.55 8.34 7.84 1bhiA4 PHE 37 HA -0.01 0.08 0.38 -0.75 4.62 4.32 1bhiA4 PHE 37 HB2 0.01 -0.00 0.08 -0.04 3.15 3.20 1bhiA4 PHE 37 HB3 0.03 0.02 0.02 -0.04 3.06 3.09 1bhiA4 PHE 37 HD2 0.02 0.02 0.03 -0.04 7.28 7.31 1bhiA4 PHE 37 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1bhiA4 PHE 37 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 1bhiA4 GLY 38 H 0.13 0.17 -0.25 -0.55 8.43 7.93 1bhiA4 GLY 38 HA2 0.06 0.23 0.29 -0.51 4.01 4.08 1bhiA4 GLY 38 HA3 0.08 0.04 0.10 -0.51 4.01 3.73