============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 5 1.000 -0.903 3.572 4.507 -99.200 -91.000 HIS 19 0.900 -1.171 -9.738 2.487 -99.200 -91.000 TRP 46 1.040 -3.234 -3.607 -2.375 -99.200 -91.000 TRP6 46 1.020 -4.327 -2.683 -0.451 -99.200 -91.000 HIS 49 0.900 1.570 -3.126 -7.370 -99.200 -91.000 PHE 60 1.000 -7.840 5.127 -3.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0zA12 MET 1 HA -0.01 -0.16 0.30 -0.75 4.52 3.90 1f0zA12 MET 1 HB2 -0.01 -0.01 0.18 -0.04 2.15 2.27 1f0zA12 MET 1 HB3 -0.02 -0.00 -0.00 -0.04 2.03 1.97 1f0zA12 MET 1 HG2 -0.01 -0.10 0.09 -0.04 2.63 2.57 1f0zA12 MET 1 HG3 -0.01 -0.03 -0.16 -0.04 2.56 2.32 1f0zA12 MET 1 HE3 -0.02 0.05 -0.60 -0.04 2.10 1.49 1f0zA12 GLN 2 H -0.01 -0.10 0.30 -0.55 8.47 8.11 1f0zA12 GLN 2 HA -0.01 0.35 1.03 -0.75 4.36 4.97 1f0zA12 GLN 2 HB2 -0.01 0.06 -0.23 -0.04 2.15 1.93 1f0zA12 GLN 2 HB3 -0.01 -0.10 0.06 -0.04 2.02 1.94 1f0zA12 GLN 2 HG2 -0.00 -0.06 0.22 -0.04 2.40 2.51 1f0zA12 GLN 2 HG3 -0.00 0.18 0.24 -0.04 2.39 2.76 1f0zA12 GLN 2 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1f0zA12 GLN 2 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1f0zA12 ILE 3 H -0.01 0.57 0.24 -0.55 8.25 8.51 1f0zA12 ILE 3 HA -0.02 0.40 0.76 -0.75 4.18 4.57 1f0zA12 ILE 3 HB -0.05 -0.04 -0.11 -0.04 1.89 1.66 1f0zA12 ILE 3 HG12 0.00 -0.06 -0.43 -0.04 1.49 0.96 1f0zA12 ILE 3 HG13 -0.02 -0.03 -0.53 -0.04 1.21 0.60 1f0zA12 ILE 3 HG23 -0.04 0.03 -0.65 -0.04 0.93 0.24 1f0zA12 ILE 3 HD13 -0.07 -0.00 -0.32 -0.04 0.88 0.44 1f0zA12 LEU 4 H -0.01 0.46 0.17 -0.55 8.37 8.44 1f0zA12 LEU 4 HA 0.02 0.37 0.85 -0.75 4.35 4.83 1f0zA12 LEU 4 HB2 -0.00 0.10 -0.11 -0.04 1.64 1.58 1f0zA12 LEU 4 HB3 -0.00 -0.23 0.33 -0.04 1.64 1.70 1f0zA12 LEU 4 HG -0.01 0.05 -0.09 -0.04 1.64 1.55 1f0zA12 LEU 4 HD13 -0.01 -0.08 -0.18 -0.04 0.93 0.61 1f0zA12 LEU 4 HD23 -0.01 0.06 -0.63 -0.04 0.89 0.28 1f0zA12 PHE 5 H 0.12 1.03 0.12 -0.55 8.34 9.06 1f0zA12 PHE 5 HA -0.11 0.06 0.82 -0.75 4.62 4.63 1f0zA12 PHE 5 HB2 -0.09 -0.04 -0.16 -0.04 3.15 2.82 1f0zA12 PHE 5 HB3 -0.07 0.14 0.10 -0.04 3.06 3.18 1f0zA12 PHE 5 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.03 1f0zA12 PHE 5 HE2 -0.09 -0.00 -0.13 -0.04 7.38 7.12 1f0zA12 PHE 5 HZ -0.05 0.02 -0.12 -0.04 7.32 7.13 1f0zA12 ASN 6 H 0.03 0.42 0.08 -0.55 8.53 8.51 1f0zA12 ASN 6 HA -0.15 -0.07 0.45 -0.75 4.76 4.23 1f0zA12 ASN 6 HB2 -0.53 -0.09 -0.21 -0.04 2.88 2.01 1f0zA12 ASN 6 HB3 -0.45 0.25 0.20 -0.04 2.79 2.76 1f0zA12 ASN 6 HD21 -0.29 0.02 0.01 -0.04 7.03 6.73 1f0zA12 ASN 6 HD22 -0.16 0.01 0.02 -0.04 7.74 7.57 1f0zA12 ASP 7 H -0.06 0.15 -0.05 -0.55 8.40 7.90 1f0zA12 ASP 7 HA -0.04 -0.02 0.22 -0.75 4.63 4.04 1f0zA12 ASP 7 HB2 -0.06 0.17 0.11 -0.04 2.71 2.89 1f0zA12 ASP 7 HB3 -0.04 -0.02 0.13 -0.04 2.70 2.72 1f0zA12 GLN 8 H -0.05 -0.02 -1.15 -0.55 8.47 6.70 1f0zA12 GLN 8 HA -0.04 0.13 0.88 -0.75 4.36 4.58 1f0zA12 GLN 8 HB2 -0.07 0.09 0.16 -0.04 2.15 2.28 1f0zA12 GLN 8 HB3 -0.05 -0.00 0.04 -0.04 2.02 1.97 1f0zA12 GLN 8 HG2 -0.10 -0.00 -0.31 -0.04 2.40 1.95 1f0zA12 GLN 8 HG3 -0.20 0.22 0.08 -0.04 2.39 2.45 1f0zA12 GLN 8 HE21 -0.14 0.01 0.01 -0.04 6.97 6.81 1f0zA12 GLN 8 HE22 -0.10 -0.05 0.00 -0.04 7.69 7.50 1f0zA12 ALA 9 H -0.01 0.13 0.13 -0.55 8.40 8.11 1f0zA12 ALA 9 HA 0.01 0.26 0.69 -0.75 4.34 4.54 1f0zA12 ALA 9 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1f0zA12 MET 10 H 0.01 0.53 0.46 -0.55 8.47 8.92 1f0zA12 MET 10 HA 0.01 0.19 0.71 -0.75 4.52 4.67 1f0zA12 MET 10 HB2 0.04 0.03 -0.36 -0.04 2.15 1.83 1f0zA12 MET 10 HB3 -0.00 -0.13 -0.29 -0.04 2.03 1.57 1f0zA12 MET 10 HG2 -0.00 -0.02 -0.14 -0.04 2.63 2.43 1f0zA12 MET 10 HG3 0.01 -0.08 0.10 -0.04 2.56 2.55 1f0zA12 MET 10 HE3 0.27 -0.02 -0.13 -0.04 2.10 2.18 1f0zA12 GLN 11 H -0.00 0.28 0.08 -0.55 8.47 8.28 1f0zA12 GLN 11 HA -0.01 0.13 0.77 -0.75 4.36 4.49 1f0zA12 GLN 11 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 1f0zA12 GLN 11 HB3 -0.01 0.30 0.22 -0.04 2.02 2.49 1f0zA12 GLN 11 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.32 1f0zA12 GLN 11 HG3 -0.00 -0.01 -0.92 -0.04 2.39 1.41 1f0zA12 GLN 11 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.85 1f0zA12 GLN 11 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1f0zA12 CYS 12 H -0.02 0.09 -0.22 -0.55 8.50 7.80 1f0zA12 CYS 12 HA -0.02 0.25 0.69 -0.75 4.58 4.74 1f0zA12 CYS 12 HB2 -0.05 0.00 0.05 -0.04 2.97 2.93 1f0zA12 CYS 12 HB3 -0.05 -0.01 -0.39 -0.04 2.97 2.49 1f0zA12 ALA 13 H -0.03 0.17 0.03 -0.55 8.40 8.03 1f0zA12 ALA 13 HA -0.01 0.12 0.54 -0.75 4.34 4.23 1f0zA12 ALA 13 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1f0zA12 ALA 14 H -0.01 0.26 0.18 -0.55 8.40 8.29 1f0zA12 ALA 14 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 1f0zA12 ALA 14 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.50 1f0zA12 GLY 15 H -0.01 0.57 0.30 -0.55 8.43 8.75 1f0zA12 GLY 15 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1f0zA12 GLY 15 HA3 -0.00 0.16 0.74 -0.51 4.01 4.39 1f0zA12 GLN 16 H -0.01 0.47 -0.11 -0.55 8.47 8.27 1f0zA12 GLN 16 HA 0.01 0.08 0.70 -0.75 4.36 4.40 1f0zA12 GLN 16 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.08 1f0zA12 GLN 16 HB3 -0.01 0.30 0.08 -0.04 2.02 2.35 1f0zA12 GLN 16 HG2 -0.02 0.14 -0.51 -0.04 2.40 1.96 1f0zA12 GLN 16 HG3 -0.03 0.09 -0.33 -0.04 2.39 2.08 1f0zA12 GLN 16 HE21 -0.06 -0.11 -0.14 -0.04 6.97 6.62 1f0zA12 GLN 16 HE22 -0.06 0.09 -0.03 -0.04 7.69 7.65 1f0zA12 THR 17 H 0.04 0.19 0.07 -0.55 8.28 8.03 1f0zA12 THR 17 HA 0.06 0.24 -0.01 -0.75 4.39 3.93 1f0zA12 THR 17 HB 0.13 -0.08 -0.08 -0.04 4.32 4.25 1f0zA12 THR 17 HG23 0.06 0.09 -0.13 -0.04 1.22 1.20 1f0zA12 VAL 18 H 0.09 0.39 0.29 -0.55 8.24 8.45 1f0zA12 VAL 18 HA -0.25 0.11 0.55 -0.75 4.13 3.78 1f0zA12 VAL 18 HB 0.12 -0.18 0.47 -0.04 2.12 2.50 1f0zA12 VAL 18 HG13 -1.32 0.01 -0.05 -0.04 0.97 -0.43 1f0zA12 VAL 18 HG23 -0.22 0.08 0.11 -0.04 0.95 0.88 1f0zA12 HIS 19 H 0.28 0.68 0.00 -0.55 8.41 8.83 1f0zA12 HIS 19 HA 0.16 0.05 0.27 -0.75 4.63 4.35 1f0zA12 HIS 19 HB2 0.20 -0.07 -0.32 -0.04 3.26 3.03 1f0zA12 HIS 19 HB3 0.09 0.05 -0.07 -0.04 3.20 3.24 1f0zA12 HIS 19 HD2 0.04 0.03 -0.17 -0.04 6.97 6.83 1f0zA12 HIS 19 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 1f0zA12 GLU 20 H 0.11 -0.07 -1.23 -0.55 8.60 6.86 1f0zA12 GLU 20 HA 0.03 0.10 0.37 -0.75 4.29 4.03 1f0zA12 GLU 20 HB2 0.03 0.01 -0.47 -0.04 2.09 1.62 1f0zA12 GLU 20 HB3 0.01 0.03 -0.16 -0.04 1.99 1.83 1f0zA12 GLU 20 HG2 0.10 0.04 -0.13 -0.04 2.34 2.31 1f0zA12 GLU 20 HG3 0.08 -0.04 -0.03 -0.04 2.34 2.31 1f0zA12 LEU 21 H -0.08 0.07 -0.17 -0.55 8.37 7.65 1f0zA12 LEU 21 HA -0.12 -0.01 0.40 -0.75 4.35 3.87 1f0zA12 LEU 21 HB2 -0.17 0.26 0.26 -0.04 1.64 1.95 1f0zA12 LEU 21 HB3 -0.32 -0.15 0.25 -0.04 1.64 1.38 1f0zA12 LEU 21 HG -0.24 -0.06 -0.09 -0.04 1.64 1.20 1f0zA12 LEU 21 HD13 -0.37 0.00 -0.31 -0.04 0.93 0.22 1f0zA12 LEU 21 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 1f0zA12 LEU 22 H -0.26 0.52 0.06 -0.55 8.37 8.13 1f0zA12 LEU 22 HA -0.33 -0.03 0.29 -0.75 4.35 3.53 1f0zA12 LEU 22 HB2 -0.15 -0.03 0.06 -0.04 1.64 1.48 1f0zA12 LEU 22 HB3 -0.10 0.42 0.02 -0.04 1.64 1.93 1f0zA12 LEU 22 HG -0.55 -0.06 -0.04 -0.04 1.64 0.95 1f0zA12 LEU 22 HD13 -0.72 -0.04 -0.16 -0.04 0.93 -0.03 1f0zA12 LEU 22 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 1f0zA12 GLU 23 H -0.15 0.28 -0.25 -0.55 8.60 7.94 1f0zA12 GLU 23 HA -0.08 -0.02 0.32 -0.75 4.29 3.76 1f0zA12 GLU 23 HB2 -0.20 0.04 0.17 -0.04 2.09 2.06 1f0zA12 GLU 23 HB3 -0.07 0.06 0.10 -0.04 1.99 2.04 1f0zA12 GLU 23 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.20 1f0zA12 GLU 23 HG3 -0.04 0.00 -0.03 -0.04 2.34 2.24 1f0zA12 GLN 24 H -0.08 0.39 -0.52 -0.55 8.47 7.72 1f0zA12 GLN 24 HA -0.03 -0.04 0.40 -0.75 4.36 3.94 1f0zA12 GLN 24 HB2 -0.04 0.13 0.22 -0.04 2.15 2.41 1f0zA12 GLN 24 HB3 -0.08 0.12 0.30 -0.04 2.02 2.32 1f0zA12 GLN 24 HG2 -0.04 -0.30 0.08 -0.04 2.40 2.10 1f0zA12 GLN 24 HG3 -0.04 0.03 -0.11 -0.04 2.39 2.23 1f0zA12 GLN 24 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 1f0zA12 GLN 24 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1f0zA12 LEU 25 H -0.10 0.67 -0.05 -0.55 8.37 8.34 1f0zA12 LEU 25 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1f0zA12 LEU 25 HB2 -0.12 0.08 0.08 -0.04 1.64 1.65 1f0zA12 LEU 25 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.50 1f0zA12 LEU 25 HG -0.17 0.36 -0.04 -0.04 1.64 1.75 1f0zA12 LEU 25 HD13 -0.34 -0.05 -0.19 -0.04 0.93 0.30 1f0zA12 LEU 25 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.64 1f0zA12 ASP 26 H -0.05 0.37 -0.42 -0.55 8.40 7.75 1f0zA12 ASP 26 HA -0.02 0.05 0.26 -0.75 4.63 4.16 1f0zA12 ASP 26 HB2 -0.01 0.06 -0.19 -0.04 2.71 2.54 1f0zA12 ASP 26 HB3 0.01 0.05 0.49 -0.04 2.70 3.21 1f0zA12 GLN 27 H -0.04 0.68 0.05 -0.55 8.47 8.61 1f0zA12 GLN 27 HA 0.03 0.12 0.75 -0.75 4.36 4.51 1f0zA12 GLN 27 HB2 -0.03 -0.07 -0.05 -0.04 2.15 1.95 1f0zA12 GLN 27 HB3 0.12 -0.02 -0.08 -0.04 2.02 1.99 1f0zA12 GLN 27 HG2 0.02 -0.08 -0.84 -0.04 2.40 1.45 1f0zA12 GLN 27 HG3 0.12 -0.04 -0.21 -0.04 2.39 2.22 1f0zA12 GLN 27 HE21 0.04 0.15 -0.43 -0.04 6.97 6.68 1f0zA12 GLN 27 HE22 0.05 -0.08 -0.11 -0.04 7.69 7.51 1f0zA12 ARG 28 H 0.05 0.12 -0.08 -0.55 8.46 8.00 1f0zA12 ARG 28 HA 0.00 0.21 0.77 -0.75 4.34 4.57 1f0zA12 ARG 28 HB2 0.04 0.06 0.07 -0.04 1.90 2.02 1f0zA12 ARG 28 HB3 0.04 -0.17 0.16 -0.04 1.80 1.78 1f0zA12 ARG 28 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 1f0zA12 ARG 28 HG3 -0.03 0.08 -0.15 -0.04 1.67 1.52 1f0zA12 ARG 28 HD2 -0.01 0.08 -0.45 -0.04 3.22 2.79 1f0zA12 ARG 28 HD3 0.01 -0.03 -0.21 -0.04 3.22 2.95 1f0zA12 GLN 29 H 0.07 0.07 0.05 -0.55 8.47 8.12 1f0zA12 GLN 29 HA 0.21 0.26 0.78 -0.75 4.36 4.86 1f0zA12 GLN 29 HB2 0.05 -0.14 0.19 -0.04 2.15 2.20 1f0zA12 GLN 29 HB3 0.05 -0.03 0.09 -0.04 2.02 2.08 1f0zA12 GLN 29 HG2 0.11 0.02 -0.11 -0.04 2.40 2.38 1f0zA12 GLN 29 HG3 0.28 0.27 -0.96 -0.04 2.39 1.94 1f0zA12 GLN 29 HE21 0.05 0.09 -0.13 -0.04 6.97 6.94 1f0zA12 GLN 29 HE22 0.03 0.08 -0.03 -0.04 7.69 7.73 1f0zA12 ALA 30 H 0.04 0.12 0.15 -0.55 8.40 8.17 1f0zA12 ALA 30 HA 0.03 0.02 0.35 -0.75 4.34 3.98 1f0zA12 ALA 30 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 1f0zA12 GLY 31 H 0.03 -0.19 -0.74 -0.55 8.43 6.99 1f0zA12 GLY 31 HA2 -0.00 -0.08 0.38 -0.51 4.01 3.80 1f0zA12 GLY 31 HA3 0.02 0.18 1.09 -0.51 4.01 4.79 1f0zA12 ALA 32 H 0.00 -0.00 0.20 -0.55 8.40 8.05 1f0zA12 ALA 32 HA 0.16 0.32 0.99 -0.75 4.34 5.06 1f0zA12 ALA 32 HB3 0.31 -0.02 0.03 -0.04 1.41 1.69 1f0zA12 ALA 33 H 0.38 0.50 0.42 -0.55 8.40 9.15 1f0zA12 ALA 33 HA 0.33 0.03 0.76 -0.75 4.34 4.70 1f0zA12 ALA 33 HB3 0.19 0.03 0.00 -0.04 1.41 1.60 1f0zA12 LEU 34 H 0.80 0.32 0.30 -0.55 8.37 9.24 1f0zA12 LEU 34 HA 0.15 0.44 1.11 -0.75 4.35 5.29 1f0zA12 LEU 34 HB2 -0.04 0.05 0.02 -0.04 1.64 1.62 1f0zA12 LEU 34 HB3 0.08 -0.10 -0.27 -0.04 1.64 1.30 1f0zA12 LEU 34 HG -0.11 -0.11 -0.31 -0.04 1.64 1.07 1f0zA12 LEU 34 HD13 -0.68 0.00 -0.10 -0.04 0.93 0.11 1f0zA12 LEU 34 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.73 1f0zA12 ALA 35 H -0.03 0.44 0.42 -0.55 8.40 8.68 1f0zA12 ALA 35 HA 0.20 0.30 0.93 -0.75 4.34 5.01 1f0zA12 ALA 35 HB3 0.30 0.01 -0.20 -0.04 1.41 1.48 1f0zA12 ILE 36 H 0.02 0.50 0.23 -0.55 8.25 8.45 1f0zA12 ILE 36 HA -0.03 0.33 0.99 -0.75 4.18 4.71 1f0zA12 ILE 36 HB -0.05 0.02 0.19 -0.04 1.89 2.00 1f0zA12 ILE 36 HG12 -0.18 0.00 -0.02 -0.04 1.49 1.25 1f0zA12 ILE 36 HG13 -0.18 -0.06 -0.05 -0.04 1.21 0.88 1f0zA12 ILE 36 HG23 -0.03 -0.03 0.14 -0.04 0.93 0.97 1f0zA12 ILE 36 HD13 -0.38 -0.00 -0.02 -0.04 0.88 0.43 1f0zA12 ASN 37 H 0.00 0.25 0.14 -0.55 8.53 8.37 1f0zA12 ASN 37 HA 0.02 0.05 0.34 -0.75 4.76 4.41 1f0zA12 ASN 37 HB2 0.05 0.24 0.01 -0.04 2.88 3.13 1f0zA12 ASN 37 HB3 0.03 0.02 0.17 -0.04 2.79 2.98 1f0zA12 ASN 37 HD21 0.02 0.05 0.06 -0.04 7.03 7.12 1f0zA12 ASN 37 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1f0zA12 GLN 38 H 0.03 0.04 -0.81 -0.55 8.47 7.19 1f0zA12 GLN 38 HA 0.06 -0.03 0.10 -0.75 4.36 3.73 1f0zA12 GLN 38 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 1f0zA12 GLN 38 HB3 0.03 -0.05 -0.55 -0.04 2.02 1.42 1f0zA12 GLN 38 HG2 0.03 0.11 0.15 -0.04 2.40 2.66 1f0zA12 GLN 38 HG3 0.05 -0.04 -0.33 -0.04 2.39 2.03 1f0zA12 GLN 38 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.91 1f0zA12 GLN 38 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1f0zA12 GLN 39 H 0.06 0.57 -0.50 -0.55 8.47 8.06 1f0zA12 GLN 39 HA 0.08 0.16 0.85 -0.75 4.36 4.70 1f0zA12 GLN 39 HB2 0.09 -0.00 -0.03 -0.04 2.15 2.17 1f0zA12 GLN 39 HB3 0.07 0.04 -0.05 -0.04 2.02 2.05 1f0zA12 GLN 39 HG2 0.08 0.12 0.11 -0.04 2.40 2.68 1f0zA12 GLN 39 HG3 0.08 -0.23 0.35 -0.04 2.39 2.55 1f0zA12 GLN 39 HE21 0.25 -0.02 -0.01 -0.04 6.97 7.14 1f0zA12 GLN 39 HE22 0.15 0.04 -0.01 -0.04 7.69 7.83 1f0zA12 ILE 40 H 0.09 0.22 0.08 -0.55 8.25 8.10 1f0zA12 ILE 40 HA 0.26 0.05 0.57 -0.75 4.18 4.30 1f0zA12 ILE 40 HB 0.03 0.00 0.17 -0.04 1.89 2.04 1f0zA12 ILE 40 HG12 -0.22 0.01 -0.08 -0.04 1.49 1.16 1f0zA12 ILE 40 HG13 0.49 -0.05 -0.18 -0.04 1.21 1.43 1f0zA12 ILE 40 HG23 -0.10 0.03 -0.20 -0.04 0.93 0.61 1f0zA12 ILE 40 HD13 0.14 0.01 -0.07 -0.04 0.88 0.92 1f0zA12 VAL 41 H 0.22 0.48 0.54 -0.55 8.24 8.93 1f0zA12 VAL 41 HA 0.14 0.17 0.77 -0.75 4.13 4.45 1f0zA12 VAL 41 HB 0.29 -0.07 0.07 -0.04 2.12 2.37 1f0zA12 VAL 41 HG13 0.26 0.01 -0.07 -0.04 0.97 1.13 1f0zA12 VAL 41 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.95 1f0zA12 PRO 42 HA -0.05 0.13 0.64 -0.51 4.44 4.65 1f0zA12 PRO 42 HB2 -0.08 -0.08 0.09 -0.04 2.28 2.17 1f0zA12 PRO 42 HB3 -0.04 0.12 0.13 -0.04 2.02 2.19 1f0zA12 PRO 42 HG2 0.02 -0.07 0.17 -0.04 2.03 2.11 1f0zA12 PRO 42 HG3 0.01 0.13 0.13 -0.04 2.03 2.26 1f0zA12 PRO 42 HD2 0.13 0.05 0.24 -0.04 3.68 4.05 1f0zA12 PRO 42 HD3 0.08 0.29 0.28 -0.04 3.65 4.26 1f0zA12 ARG 43 H -0.44 0.26 0.30 -0.55 8.46 8.02 1f0zA12 ARG 43 HA -3.63 0.03 0.37 -0.75 4.34 0.36 1f0zA12 ARG 43 HB2 -0.77 0.01 0.00 -0.04 1.90 1.11 1f0zA12 ARG 43 HB3 -1.14 0.21 0.25 -0.04 1.80 1.08 1f0zA12 ARG 43 HG2 -0.36 -0.09 0.17 -0.04 1.67 1.35 1f0zA12 ARG 43 HG3 -0.32 -0.04 0.03 -0.04 1.67 1.30 1f0zA12 ARG 43 HD2 -0.20 0.01 0.05 -0.04 3.22 3.03 1f0zA12 ARG 43 HD3 -0.33 0.09 0.14 -0.04 3.22 3.08 1f0zA12 GLU 44 H -0.30 0.04 -0.46 -0.55 8.60 7.34 1f0zA12 GLU 44 HA -0.11 0.04 0.36 -0.75 4.29 3.83 1f0zA12 GLU 44 HB2 -0.10 0.02 0.10 -0.04 2.09 2.07 1f0zA12 GLU 44 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.94 1f0zA12 GLU 44 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 1f0zA12 GLU 44 HG3 -0.01 0.00 -0.31 -0.04 2.34 1.98 1f0zA12 GLN 45 H 0.02 0.44 -0.01 -0.55 8.47 8.37 1f0zA12 GLN 45 HA 0.13 0.05 0.38 -0.75 4.36 4.16 1f0zA12 GLN 45 HB2 0.27 0.10 0.05 -0.04 2.15 2.54 1f0zA12 GLN 45 HB3 0.36 -0.01 -0.03 -0.04 2.02 2.30 1f0zA12 GLN 45 HG2 0.10 0.01 0.04 -0.04 2.40 2.50 1f0zA12 GLN 45 HG3 0.09 -0.01 0.11 -0.04 2.39 2.54 1f0zA12 GLN 45 HE21 0.15 -0.01 -0.02 -0.04 6.97 7.05 1f0zA12 GLN 45 HE22 0.13 0.03 0.00 -0.04 7.69 7.82 1f0zA12 TRP 46 H 0.35 0.48 -0.42 -0.55 7.97 7.83 1f0zA12 TRP 46 HA 0.04 -0.00 0.42 -0.75 4.62 4.32 1f0zA12 TRP 46 HB2 0.09 0.32 0.15 -0.04 3.23 3.74 1f0zA12 TRP 46 HB3 0.07 -0.20 0.03 -0.04 3.23 3.09 1f0zA12 TRP 46 HD1 -0.02 -0.08 -0.17 -0.04 7.22 6.91 1f0zA12 TRP 46 HE1 -0.00 0.15 -0.17 -0.04 10.20 10.13 1f0zA12 TRP 46 HE3 0.02 -0.00 -0.09 -0.04 7.59 7.47 1f0zA12 TRP 46 HZ2 0.09 -0.22 -0.08 -0.04 7.44 7.19 1f0zA12 TRP 46 HZ3 0.01 0.12 -0.09 -0.04 7.13 7.14 1f0zA12 TRP 46 HH2 0.07 0.01 -0.32 -0.04 7.19 6.91 1f0zA12 ALA 47 H 0.22 0.54 -0.52 -0.55 8.40 8.09 1f0zA12 ALA 47 HA 0.13 -0.05 0.52 -0.75 4.34 4.19 1f0zA12 ALA 47 HB3 -0.07 0.08 0.11 -0.04 1.41 1.48 1f0zA12 GLN 48 H 0.16 0.93 -0.04 -0.55 8.47 8.97 1f0zA12 GLN 48 HA 0.05 0.18 0.88 -0.75 4.36 4.71 1f0zA12 GLN 48 HB2 0.03 -0.01 0.20 -0.04 2.15 2.32 1f0zA12 GLN 48 HB3 0.03 0.02 -0.06 -0.04 2.02 1.96 1f0zA12 GLN 48 HG2 0.08 -0.02 0.07 -0.04 2.40 2.48 1f0zA12 GLN 48 HG3 0.11 0.07 -0.05 -0.04 2.39 2.48 1f0zA12 GLN 48 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 1f0zA12 GLN 48 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 1f0zA12 HIS 49 H 0.21 0.15 -0.18 -0.55 8.41 8.05 1f0zA12 HIS 49 HA 0.05 0.21 0.81 -0.75 4.63 4.94 1f0zA12 HIS 49 HB2 0.14 0.07 -0.25 -0.04 3.26 3.18 1f0zA12 HIS 49 HB3 0.07 -0.18 0.14 -0.04 3.20 3.19 1f0zA12 HIS 49 HD2 -0.00 0.08 -0.26 -0.04 6.97 6.74 1f0zA12 HIS 49 HE1 0.07 0.02 -0.02 -0.04 7.75 7.77 1f0zA12 ILE 50 H -0.00 0.26 -0.16 -0.55 8.25 7.80 1f0zA12 ILE 50 HA 0.04 -0.06 -0.03 -0.75 4.18 3.37 1f0zA12 ILE 50 HB -0.01 -0.02 0.04 -0.04 1.89 1.85 1f0zA12 ILE 50 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 1f0zA12 ILE 50 HG13 -0.00 0.02 0.01 -0.04 1.21 1.20 1f0zA12 ILE 50 HG23 0.00 0.07 -0.25 -0.04 0.93 0.70 1f0zA12 ILE 50 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 1f0zA12 VAL 51 H 0.02 0.36 -0.35 -0.55 8.24 7.72 1f0zA12 VAL 51 HA 0.04 0.06 0.56 -0.75 4.13 4.04 1f0zA12 VAL 51 HB -0.03 0.09 0.10 -0.04 2.12 2.23 1f0zA12 VAL 51 HG13 -0.07 -0.06 -0.03 -0.04 0.97 0.77 1f0zA12 VAL 51 HG23 -0.06 -0.03 -0.13 -0.04 0.95 0.69 1f0zA12 GLN 52 H 0.00 0.12 0.13 -0.55 8.47 8.17 1f0zA12 GLN 52 HA -0.00 0.11 0.83 -0.75 4.36 4.55 1f0zA12 GLN 52 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.05 1f0zA12 GLN 52 HB3 0.00 0.09 -0.07 -0.04 2.02 2.00 1f0zA12 GLN 52 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 1f0zA12 GLN 52 HG3 0.00 0.05 -0.31 -0.04 2.39 2.09 1f0zA12 GLN 52 HE21 0.00 -0.03 -0.14 -0.04 6.97 6.76 1f0zA12 GLN 52 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1f0zA12 ASP 53 H -0.01 0.16 0.14 -0.55 8.40 8.15 1f0zA12 ASP 53 HA -0.01 -0.12 0.51 -0.75 4.63 4.25 1f0zA12 ASP 53 HB2 -0.01 0.05 0.22 -0.04 2.71 2.93 1f0zA12 ASP 53 HB3 -0.00 0.00 0.25 -0.04 2.70 2.90 1f0zA12 GLY 54 H -0.01 0.32 0.64 -0.55 8.43 8.83 1f0zA12 GLY 54 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.74 1f0zA12 GLY 54 HA3 -0.00 0.10 0.83 -0.51 4.01 4.43 1f0zA12 ASP 55 H -0.02 0.22 0.43 -0.55 8.40 8.48 1f0zA12 ASP 55 HA -0.01 -0.08 0.41 -0.75 4.63 4.20 1f0zA12 ASP 55 HB2 -0.03 0.00 0.16 -0.04 2.71 2.80 1f0zA12 ASP 55 HB3 -0.04 -0.07 0.08 -0.04 2.70 2.63 1f0zA12 GLN 56 H -0.02 0.13 0.29 -0.55 8.47 8.32 1f0zA12 GLN 56 HA -0.01 0.13 1.10 -0.75 4.36 4.82 1f0zA12 GLN 56 HB2 -0.01 0.18 0.05 -0.04 2.15 2.33 1f0zA12 GLN 56 HB3 -0.00 -0.09 0.25 -0.04 2.02 2.14 1f0zA12 GLN 56 HG2 -0.00 -0.10 0.02 -0.04 2.40 2.28 1f0zA12 GLN 56 HG3 -0.01 0.09 -0.17 -0.04 2.39 2.26 1f0zA12 GLN 56 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1f0zA12 GLN 56 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 1f0zA12 ILE 57 H -0.01 0.61 0.45 -0.55 8.25 8.75 1f0zA12 ILE 57 HA -0.07 0.12 0.86 -0.75 4.18 4.34 1f0zA12 ILE 57 HB 0.05 0.16 0.23 -0.04 1.89 2.30 1f0zA12 ILE 57 HG12 -0.22 0.00 -0.14 -0.04 1.49 1.10 1f0zA12 ILE 57 HG13 -0.11 -0.10 -0.72 -0.04 1.21 0.24 1f0zA12 ILE 57 HG23 -0.08 -0.06 -0.23 -0.04 0.93 0.52 1f0zA12 ILE 57 HD13 -0.34 -0.01 -0.19 -0.04 0.88 0.30 1f0zA12 LEU 58 H -0.07 0.13 0.18 -0.55 8.37 8.06 1f0zA12 LEU 58 HA -0.17 0.13 1.02 -0.75 4.35 4.58 1f0zA12 LEU 58 HB2 -0.05 0.19 0.14 -0.04 1.64 1.87 1f0zA12 LEU 58 HB3 -0.29 -0.11 0.18 -0.04 1.64 1.37 1f0zA12 LEU 58 HG -0.14 0.01 0.09 -0.04 1.64 1.56 1f0zA12 LEU 58 HD13 0.06 0.00 -0.05 -0.04 0.93 0.91 1f0zA12 LEU 58 HD23 -0.57 0.01 -0.15 -0.04 0.89 0.14 1f0zA12 LEU 59 H -0.26 0.14 0.20 -0.55 8.37 7.91 1f0zA12 LEU 59 HA -0.08 0.19 0.91 -0.75 4.35 4.62 1f0zA12 LEU 59 HB2 -0.07 -0.05 -0.02 -0.04 1.64 1.47 1f0zA12 LEU 59 HB3 -0.18 0.01 0.13 -0.04 1.64 1.56 1f0zA12 LEU 59 HG 0.00 -0.01 -0.33 -0.04 1.64 1.27 1f0zA12 LEU 59 HD13 0.24 -0.00 0.06 -0.04 0.93 1.19 1f0zA12 LEU 59 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 1f0zA12 PHE 60 H 0.14 0.76 0.41 -0.55 8.34 9.10 1f0zA12 PHE 60 HA 0.05 0.14 0.87 -0.75 4.62 4.93 1f0zA12 PHE 60 HB2 0.12 -0.09 0.12 -0.04 3.15 3.26 1f0zA12 PHE 60 HB3 0.06 0.04 -0.06 -0.04 3.06 3.06 1f0zA12 PHE 60 HD2 0.10 -0.03 -0.46 -0.04 7.28 6.84 1f0zA12 PHE 60 HE2 0.06 -0.01 -0.32 -0.04 7.38 7.06 1f0zA12 PHE 60 HZ 0.04 -0.00 -0.15 -0.04 7.32 7.17 1f0zA12 GLN 61 H 0.14 0.17 0.12 -0.55 8.47 8.35 1f0zA12 GLN 61 HA 0.11 0.15 0.76 -0.75 4.36 4.62 1f0zA12 GLN 61 HB2 0.04 0.00 0.03 -0.04 2.15 2.18 1f0zA12 GLN 61 HB3 0.06 -0.02 0.18 -0.04 2.02 2.20 1f0zA12 GLN 61 HG2 0.04 -0.02 -0.18 -0.04 2.40 2.20 1f0zA12 GLN 61 HG3 0.05 0.05 0.01 -0.04 2.39 2.46 1f0zA12 GLN 61 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1f0zA12 GLN 61 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 1f0zA12 VAL 62 H 0.08 0.54 0.24 -0.55 8.24 8.55 1f0zA12 VAL 62 HA 0.04 0.01 0.48 -0.75 4.13 3.91 1f0zA12 VAL 62 HB 0.07 0.13 -0.50 -0.04 2.12 1.78 1f0zA12 VAL 62 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 1f0zA12 VAL 62 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.79 1f0zA12 ILE 63 H 0.02 0.17 0.06 -0.55 8.25 7.95 1f0zA12 ILE 63 HA 0.02 0.17 1.03 -0.75 4.18 4.64 1f0zA12 ILE 63 HB 0.02 -0.05 0.23 -0.04 1.89 2.05 1f0zA12 ILE 63 HG12 0.02 -0.07 0.04 -0.04 1.49 1.44 1f0zA12 ILE 63 HG13 0.02 0.44 0.23 -0.04 1.21 1.86 1f0zA12 ILE 63 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1f0zA12 ILE 63 HD13 0.04 0.06 -0.34 -0.04 0.88 0.60 1f0zA12 ALA 64 H -0.00 0.24 -0.02 -0.55 8.40 8.07 1f0zA12 ALA 64 HA -0.00 0.19 0.95 -0.75 4.34 4.72 1f0zA12 ALA 64 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1f0zA12 GLY 65 H -0.00 0.22 -0.00 -0.55 8.43 8.10 1f0zA12 GLY 65 HA2 -0.01 0.08 0.46 -0.51 4.01 4.03 1f0zA12 GLY 65 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 1f0zA12 GLY 66 H -0.00 0.09 0.02 -0.55 8.43 7.99 1f0zA12 GLY 66 HA2 -0.00 0.11 0.20 -0.51 4.01 3.81 1f0zA12 GLY 66 HA3 -0.00 0.06 0.21 -0.51 4.01 3.77