============================================================================= 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 -0.469 4.093 5.031 -99.200 -91.000 HIS 19 0.900 -0.007 -9.951 2.803 -99.200 -91.000 TRP 46 1.040 -3.229 -3.691 -2.016 -99.200 -91.000 TRP6 46 1.020 -4.433 -2.949 -0.083 -99.200 -91.000 HIS 49 0.900 1.416 -2.526 -5.984 -99.200 -91.000 PHE 60 1.000 -8.006 4.872 -2.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0zA16 MET 1 HA -0.00 -0.10 0.29 -0.75 4.52 3.96 1f0zA16 MET 1 HB2 -0.00 -0.15 0.10 -0.04 2.15 2.05 1f0zA16 MET 1 HB3 -0.01 -0.06 0.17 -0.04 2.03 2.10 1f0zA16 MET 1 HG2 -0.01 -0.05 -0.84 -0.04 2.63 1.69 1f0zA16 MET 1 HG3 -0.02 -0.01 -0.31 -0.04 2.56 2.18 1f0zA16 MET 1 HE3 -0.01 0.03 -0.61 -0.04 2.10 1.47 1f0zA16 GLN 2 H -0.00 -0.07 0.29 -0.55 8.47 8.14 1f0zA16 GLN 2 HA -0.01 0.24 0.94 -0.75 4.36 4.77 1f0zA16 GLN 2 HB2 -0.00 0.10 0.02 -0.04 2.15 2.22 1f0zA16 GLN 2 HB3 -0.00 -0.13 0.08 -0.04 2.02 1.93 1f0zA16 GLN 2 HG2 0.00 -0.10 -0.05 -0.04 2.40 2.21 1f0zA16 GLN 2 HG3 0.00 -0.10 0.38 -0.04 2.39 2.63 1f0zA16 GLN 2 HE21 -0.00 0.07 0.04 -0.04 6.97 7.04 1f0zA16 GLN 2 HE22 -0.00 -0.06 -0.09 -0.04 7.69 7.50 1f0zA16 ILE 3 H -0.00 0.29 0.14 -0.55 8.25 8.14 1f0zA16 ILE 3 HA 0.00 0.39 0.73 -0.75 4.18 4.56 1f0zA16 ILE 3 HB -0.00 -0.05 -0.19 -0.04 1.89 1.61 1f0zA16 ILE 3 HG12 0.02 -0.06 -0.36 -0.04 1.49 1.04 1f0zA16 ILE 3 HG13 0.05 -0.02 -0.54 -0.04 1.21 0.67 1f0zA16 ILE 3 HG23 -0.02 0.04 -0.64 -0.04 0.93 0.27 1f0zA16 ILE 3 HD13 -0.05 0.00 -0.29 -0.04 0.88 0.50 1f0zA16 LEU 4 H 0.02 0.36 0.06 -0.55 8.37 8.26 1f0zA16 LEU 4 HA 0.04 0.40 0.93 -0.75 4.35 4.97 1f0zA16 LEU 4 HB2 0.01 0.11 -0.07 -0.04 1.64 1.65 1f0zA16 LEU 4 HB3 0.01 -0.22 0.37 -0.04 1.64 1.76 1f0zA16 LEU 4 HG -0.00 0.04 -0.06 -0.04 1.64 1.58 1f0zA16 LEU 4 HD13 -0.03 -0.06 -0.17 -0.04 0.93 0.63 1f0zA16 LEU 4 HD23 0.01 0.06 -0.55 -0.04 0.89 0.38 1f0zA16 PHE 5 H 0.15 0.99 0.11 -0.55 8.34 9.04 1f0zA16 PHE 5 HA -0.05 0.06 0.83 -0.75 4.62 4.71 1f0zA16 PHE 5 HB2 -0.06 -0.04 -0.15 -0.04 3.15 2.85 1f0zA16 PHE 5 HB3 -0.04 0.12 0.09 -0.04 3.06 3.19 1f0zA16 PHE 5 HD2 -0.07 -0.00 -0.09 -0.04 7.28 7.07 1f0zA16 PHE 5 HE2 -0.07 -0.00 -0.11 -0.04 7.38 7.16 1f0zA16 PHE 5 HZ -0.03 0.00 -0.10 -0.04 7.32 7.15 1f0zA16 ASN 6 H -0.28 0.42 0.11 -0.55 8.53 8.24 1f0zA16 ASN 6 HA -0.23 0.00 0.42 -0.75 4.76 4.19 1f0zA16 ASN 6 HB2 -0.75 -0.09 -0.24 -0.04 2.88 1.75 1f0zA16 ASN 6 HB3 -0.23 0.24 0.21 -0.04 2.79 2.96 1f0zA16 ASN 6 HD21 -0.09 0.05 0.13 -0.04 7.03 7.08 1f0zA16 ASN 6 HD22 -0.10 -0.01 0.03 -0.04 7.74 7.62 1f0zA16 ASP 7 H -0.08 0.13 -0.06 -0.55 8.40 7.84 1f0zA16 ASP 7 HA -0.03 -0.02 0.22 -0.75 4.63 4.06 1f0zA16 ASP 7 HB2 -0.04 0.19 0.09 -0.04 2.71 2.92 1f0zA16 ASP 7 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.74 1f0zA16 GLN 8 H 0.00 -0.03 -1.11 -0.55 8.47 6.79 1f0zA16 GLN 8 HA 0.02 0.13 0.90 -0.75 4.36 4.66 1f0zA16 GLN 8 HB2 0.16 0.09 0.15 -0.04 2.15 2.51 1f0zA16 GLN 8 HB3 0.07 -0.01 0.05 -0.04 2.02 2.09 1f0zA16 GLN 8 HG2 0.01 -0.01 -0.48 -0.04 2.40 1.88 1f0zA16 GLN 8 HG3 0.02 0.19 0.09 -0.04 2.39 2.65 1f0zA16 GLN 8 HE21 0.16 0.01 0.02 -0.04 6.97 7.12 1f0zA16 GLN 8 HE22 0.07 -0.06 0.01 -0.04 7.69 7.67 1f0zA16 ALA 9 H 0.02 0.13 0.13 -0.55 8.40 8.14 1f0zA16 ALA 9 HA 0.02 0.30 0.73 -0.75 4.34 4.64 1f0zA16 ALA 9 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1f0zA16 MET 10 H 0.01 0.42 0.42 -0.55 8.47 8.78 1f0zA16 MET 10 HA -0.01 0.21 0.77 -0.75 4.52 4.74 1f0zA16 MET 10 HB2 0.01 0.04 -0.31 -0.04 2.15 1.85 1f0zA16 MET 10 HB3 -0.02 -0.14 -0.21 -0.04 2.03 1.62 1f0zA16 MET 10 HG2 -0.08 -0.02 -0.14 -0.04 2.63 2.35 1f0zA16 MET 10 HG3 -0.04 -0.10 0.08 -0.04 2.56 2.45 1f0zA16 MET 10 HE3 -0.05 -0.01 -0.15 -0.04 2.10 1.84 1f0zA16 GLN 11 H -0.03 0.25 0.08 -0.55 8.47 8.22 1f0zA16 GLN 11 HA -0.01 0.28 1.05 -0.75 4.36 4.92 1f0zA16 GLN 11 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 1f0zA16 GLN 11 HB3 -0.01 0.15 0.16 -0.04 2.02 2.28 1f0zA16 GLN 11 HG2 -0.01 0.07 -0.48 -0.04 2.40 1.94 1f0zA16 GLN 11 HG3 -0.01 -0.08 -0.10 -0.04 2.39 2.15 1f0zA16 GLN 11 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.93 1f0zA16 GLN 11 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1f0zA16 CYS 12 H -0.02 0.24 -0.11 -0.55 8.50 8.06 1f0zA16 CYS 12 HA -0.03 0.22 0.73 -0.75 4.58 4.75 1f0zA16 CYS 12 HB2 -0.04 -0.04 0.05 -0.04 2.97 2.89 1f0zA16 CYS 12 HB3 -0.05 0.01 -0.31 -0.04 2.97 2.58 1f0zA16 ALA 13 H -0.03 0.15 0.04 -0.55 8.40 8.01 1f0zA16 ALA 13 HA -0.01 0.14 0.57 -0.75 4.34 4.28 1f0zA16 ALA 13 HB3 -0.02 0.01 0.07 -0.04 1.41 1.44 1f0zA16 ALA 14 H -0.01 0.28 0.18 -0.55 8.40 8.31 1f0zA16 ALA 14 HA -0.01 -0.02 0.29 -0.75 4.34 3.85 1f0zA16 ALA 14 HB3 -0.00 -0.02 0.16 -0.04 1.41 1.51 1f0zA16 GLY 15 H 0.00 0.92 0.47 -0.55 8.43 9.28 1f0zA16 GLY 15 HA2 0.02 -0.04 0.28 -0.51 4.01 3.75 1f0zA16 GLY 15 HA3 0.01 0.13 0.72 -0.51 4.01 4.36 1f0zA16 GLN 16 H -0.00 0.39 -0.05 -0.55 8.47 8.26 1f0zA16 GLN 16 HA -0.00 0.08 0.68 -0.75 4.36 4.36 1f0zA16 GLN 16 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.05 1f0zA16 GLN 16 HB3 -0.02 0.27 0.07 -0.04 2.02 2.31 1f0zA16 GLN 16 HG2 -0.03 -0.09 0.07 -0.04 2.40 2.31 1f0zA16 GLN 16 HG3 -0.03 -0.02 -0.47 -0.04 2.39 1.83 1f0zA16 GLN 16 HE21 -0.03 0.16 -0.20 -0.04 6.97 6.85 1f0zA16 GLN 16 HE22 -0.04 -0.08 0.03 -0.04 7.69 7.57 1f0zA16 THR 17 H 0.02 0.18 0.06 -0.55 8.28 7.98 1f0zA16 THR 17 HA 0.05 0.30 0.01 -0.75 4.39 3.99 1f0zA16 THR 17 HB 0.14 -0.12 -0.21 -0.04 4.32 4.09 1f0zA16 THR 17 HG23 0.07 0.02 -0.17 -0.04 1.22 1.09 1f0zA16 VAL 18 H 0.04 0.35 0.25 -0.55 8.24 8.33 1f0zA16 VAL 18 HA -0.25 0.10 0.54 -0.75 4.13 3.76 1f0zA16 VAL 18 HB 0.12 -0.15 0.48 -0.04 2.12 2.52 1f0zA16 VAL 18 HG13 -1.18 0.01 -0.03 -0.04 0.97 -0.27 1f0zA16 VAL 18 HG23 -0.50 0.07 0.10 -0.04 0.95 0.58 1f0zA16 HIS 19 H 0.27 0.80 0.05 -0.55 8.41 8.99 1f0zA16 HIS 19 HA 0.14 0.04 0.25 -0.75 4.63 4.31 1f0zA16 HIS 19 HB2 0.19 -0.08 -0.32 -0.04 3.26 3.01 1f0zA16 HIS 19 HB3 0.09 0.06 -0.03 -0.04 3.20 3.28 1f0zA16 HIS 19 HD2 0.08 -0.00 -0.01 -0.04 6.97 6.99 1f0zA16 HIS 19 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 1f0zA16 GLU 20 H 0.09 -0.09 -1.31 -0.55 8.60 6.75 1f0zA16 GLU 20 HA -0.01 0.11 0.43 -0.75 4.29 4.06 1f0zA16 GLU 20 HB2 -0.00 0.16 -0.36 -0.04 2.09 1.84 1f0zA16 GLU 20 HB3 -0.02 0.03 -0.08 -0.04 1.99 1.88 1f0zA16 GLU 20 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.10 1f0zA16 GLU 20 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 1f0zA16 LEU 21 H -0.05 0.21 -0.02 -0.55 8.37 7.97 1f0zA16 LEU 21 HA -0.07 0.02 0.43 -0.75 4.35 3.97 1f0zA16 LEU 21 HB2 -0.12 0.32 0.16 -0.04 1.64 1.96 1f0zA16 LEU 21 HB3 -0.18 -0.16 0.21 -0.04 1.64 1.48 1f0zA16 LEU 21 HG -0.11 -0.05 -0.12 -0.04 1.64 1.33 1f0zA16 LEU 21 HD13 -0.13 -0.00 -0.28 -0.04 0.93 0.47 1f0zA16 LEU 21 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.65 1f0zA16 LEU 22 H -0.13 0.49 0.11 -0.55 8.37 8.29 1f0zA16 LEU 22 HA -0.19 -0.02 0.29 -0.75 4.35 3.67 1f0zA16 LEU 22 HB2 -0.01 0.02 0.01 -0.04 1.64 1.63 1f0zA16 LEU 22 HB3 -0.01 0.35 0.04 -0.04 1.64 1.98 1f0zA16 LEU 22 HG -0.34 -0.11 -0.00 -0.04 1.64 1.14 1f0zA16 LEU 22 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.32 1f0zA16 LEU 22 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.71 1f0zA16 GLU 23 H 0.05 0.29 -0.37 -0.55 8.60 8.02 1f0zA16 GLU 23 HA 0.02 -0.01 0.32 -0.75 4.29 3.87 1f0zA16 GLU 23 HB2 0.18 0.08 0.17 -0.04 2.09 2.49 1f0zA16 GLU 23 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 1f0zA16 GLU 23 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.26 1f0zA16 GLU 23 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.28 1f0zA16 GLN 24 H -0.03 0.42 -0.40 -0.55 8.47 7.90 1f0zA16 GLN 24 HA -0.04 -0.01 0.42 -0.75 4.36 3.98 1f0zA16 GLN 24 HB2 -0.04 0.12 0.22 -0.04 2.15 2.40 1f0zA16 GLN 24 HB3 -0.07 0.05 0.22 -0.04 2.02 2.19 1f0zA16 GLN 24 HG2 -0.04 -0.23 0.07 -0.04 2.40 2.15 1f0zA16 GLN 24 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.32 1f0zA16 GLN 24 HE21 -0.03 0.01 0.03 -0.04 6.97 6.95 1f0zA16 GLN 24 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1f0zA16 LEU 25 H -0.12 0.67 -0.19 -0.55 8.37 8.19 1f0zA16 LEU 25 HA -0.14 0.00 0.41 -0.75 4.35 3.88 1f0zA16 LEU 25 HB2 -0.28 0.12 0.10 -0.04 1.64 1.54 1f0zA16 LEU 25 HB3 -0.39 -0.07 -0.01 -0.04 1.64 1.13 1f0zA16 LEU 25 HG -0.20 0.30 -0.14 -0.04 1.64 1.56 1f0zA16 LEU 25 HD13 -0.56 -0.05 -0.19 -0.04 0.93 0.09 1f0zA16 LEU 25 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.52 1f0zA16 ASP 26 H -0.08 0.25 -0.60 -0.55 8.40 7.43 1f0zA16 ASP 26 HA -0.03 0.04 0.27 -0.75 4.63 4.15 1f0zA16 ASP 26 HB2 -0.05 0.03 -0.34 -0.04 2.71 2.32 1f0zA16 ASP 26 HB3 -0.06 0.14 0.49 -0.04 2.70 3.24 1f0zA16 GLN 27 H -0.08 0.67 0.02 -0.55 8.47 8.54 1f0zA16 GLN 27 HA -0.01 0.12 0.82 -0.75 4.36 4.54 1f0zA16 GLN 27 HB2 -0.05 -0.03 -0.13 -0.04 2.15 1.90 1f0zA16 GLN 27 HB3 -0.02 -0.00 -0.07 -0.04 2.02 1.88 1f0zA16 GLN 27 HG2 -0.17 0.10 -0.79 -0.04 2.40 1.51 1f0zA16 GLN 27 HG3 -0.30 0.01 -0.09 -0.04 2.39 1.97 1f0zA16 GLN 27 HE21 -2.27 -0.01 -0.10 -0.04 6.97 4.55 1f0zA16 GLN 27 HE22 -1.37 -0.07 -0.11 -0.04 7.69 6.10 1f0zA16 ARG 28 H 0.04 0.12 -0.04 -0.55 8.46 8.03 1f0zA16 ARG 28 HA 0.08 0.19 0.69 -0.75 4.34 4.55 1f0zA16 ARG 28 HB2 0.05 0.06 0.11 -0.04 1.90 2.08 1f0zA16 ARG 28 HB3 0.05 -0.15 0.15 -0.04 1.80 1.81 1f0zA16 ARG 28 HG2 0.04 0.08 -0.37 -0.04 1.67 1.39 1f0zA16 ARG 28 HG3 0.03 0.07 -0.10 -0.04 1.67 1.63 1f0zA16 ARG 28 HD2 0.03 -0.08 -0.01 -0.04 3.22 3.13 1f0zA16 ARG 28 HD3 0.04 0.01 -0.05 -0.04 3.22 3.19 1f0zA16 GLN 29 H 0.08 0.12 0.03 -0.55 8.47 8.16 1f0zA16 GLN 29 HA 0.17 0.16 0.39 -0.75 4.36 4.33 1f0zA16 GLN 29 HB2 0.16 -0.42 0.11 -0.04 2.15 1.97 1f0zA16 GLN 29 HB3 0.50 0.33 0.13 -0.04 2.02 2.94 1f0zA16 GLN 29 HG2 0.29 0.17 -0.40 -0.04 2.40 2.42 1f0zA16 GLN 29 HG3 0.09 -0.14 -0.08 -0.04 2.39 2.22 1f0zA16 GLN 29 HE21 -0.25 0.07 -0.04 -0.04 6.97 6.71 1f0zA16 GLN 29 HE22 -0.39 0.00 -0.03 -0.04 7.69 7.23 1f0zA16 ALA 30 H 0.04 0.16 0.13 -0.55 8.40 8.18 1f0zA16 ALA 30 HA 0.00 0.04 0.36 -0.75 4.34 3.99 1f0zA16 ALA 30 HB3 0.03 0.00 -0.16 -0.04 1.41 1.24 1f0zA16 GLY 31 H 0.01 -0.24 -0.58 -0.55 8.43 7.08 1f0zA16 GLY 31 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.67 1f0zA16 GLY 31 HA3 -0.01 0.21 0.84 -0.51 4.01 4.54 1f0zA16 ALA 32 H 0.02 -0.17 0.06 -0.55 8.40 7.75 1f0zA16 ALA 32 HA 0.16 0.29 0.76 -0.75 4.34 4.80 1f0zA16 ALA 32 HB3 0.35 0.02 0.11 -0.04 1.41 1.86 1f0zA16 ALA 33 H 0.36 0.49 0.29 -0.55 8.40 8.99 1f0zA16 ALA 33 HA 0.31 0.07 0.90 -0.75 4.34 4.87 1f0zA16 ALA 33 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.25 1f0zA16 LEU 34 H 0.49 0.32 0.28 -0.55 8.37 8.92 1f0zA16 LEU 34 HA 0.56 0.50 1.09 -0.75 4.35 5.75 1f0zA16 LEU 34 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 1f0zA16 LEU 34 HB3 -0.08 -0.10 -0.17 -0.04 1.64 1.25 1f0zA16 LEU 34 HG -0.01 -0.10 -0.23 -0.04 1.64 1.26 1f0zA16 LEU 34 HD13 -0.42 -0.00 -0.09 -0.04 0.93 0.38 1f0zA16 LEU 34 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1f0zA16 ALA 35 H 0.37 0.49 0.44 -0.55 8.40 9.15 1f0zA16 ALA 35 HA 0.12 0.31 0.95 -0.75 4.34 4.97 1f0zA16 ALA 35 HB3 0.32 0.00 -0.15 -0.04 1.41 1.54 1f0zA16 ILE 36 H 0.13 0.62 0.25 -0.55 8.25 8.71 1f0zA16 ILE 36 HA 0.04 0.31 0.90 -0.75 4.18 4.68 1f0zA16 ILE 36 HB 0.19 0.01 0.19 -0.04 1.89 2.24 1f0zA16 ILE 36 HG12 -0.05 0.00 -0.02 -0.04 1.49 1.38 1f0zA16 ILE 36 HG13 -0.04 -0.05 -0.10 -0.04 1.21 0.98 1f0zA16 ILE 36 HG23 0.04 -0.04 0.12 -0.04 0.93 1.01 1f0zA16 ILE 36 HD13 -0.37 -0.01 -0.02 -0.04 0.88 0.44 1f0zA16 ASN 37 H 0.04 0.17 0.12 -0.55 8.53 8.32 1f0zA16 ASN 37 HA 0.03 0.06 0.33 -0.75 4.76 4.42 1f0zA16 ASN 37 HB2 0.06 0.27 -0.12 -0.04 2.88 3.05 1f0zA16 ASN 37 HB3 0.04 0.03 0.18 -0.04 2.79 2.99 1f0zA16 ASN 37 HD21 0.03 0.04 0.06 -0.04 7.03 7.12 1f0zA16 ASN 37 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1f0zA16 GLN 38 H 0.05 0.02 -0.60 -0.55 8.47 7.39 1f0zA16 GLN 38 HA 0.06 -0.03 0.10 -0.75 4.36 3.74 1f0zA16 GLN 38 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 1f0zA16 GLN 38 HB3 0.03 -0.07 -0.57 -0.04 2.02 1.37 1f0zA16 GLN 38 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 1f0zA16 GLN 38 HG3 0.03 0.12 -0.04 -0.04 2.39 2.46 1f0zA16 GLN 38 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1f0zA16 GLN 38 HE22 0.02 -0.04 0.03 -0.04 7.69 7.66 1f0zA16 GLN 39 H 0.07 0.34 -0.56 -0.55 8.47 7.78 1f0zA16 GLN 39 HA 0.04 0.19 0.93 -0.75 4.36 4.76 1f0zA16 GLN 39 HB2 0.03 -0.00 -0.01 -0.04 2.15 2.13 1f0zA16 GLN 39 HB3 0.04 0.09 -0.10 -0.04 2.02 2.00 1f0zA16 GLN 39 HG2 0.12 -0.02 0.36 -0.04 2.40 2.82 1f0zA16 GLN 39 HG3 0.09 -0.08 -0.03 -0.04 2.39 2.33 1f0zA16 GLN 39 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1f0zA16 GLN 39 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1f0zA16 ILE 40 H 0.03 0.22 0.04 -0.55 8.25 7.99 1f0zA16 ILE 40 HA 0.00 0.07 0.60 -0.75 4.18 4.10 1f0zA16 ILE 40 HB -0.04 0.01 0.16 -0.04 1.89 1.97 1f0zA16 ILE 40 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.33 1f0zA16 ILE 40 HG13 -0.04 -0.03 -0.16 -0.04 1.21 0.94 1f0zA16 ILE 40 HG23 -0.31 -0.01 -0.25 -0.04 0.93 0.33 1f0zA16 ILE 40 HD13 0.11 -0.03 -0.12 -0.04 0.88 0.80 1f0zA16 VAL 41 H 0.16 0.48 0.49 -0.55 8.24 8.82 1f0zA16 VAL 41 HA 0.07 0.19 0.84 -0.75 4.13 4.48 1f0zA16 VAL 41 HB 0.52 -0.06 0.10 -0.04 2.12 2.64 1f0zA16 VAL 41 HG13 0.24 0.01 -0.10 -0.04 0.97 1.08 1f0zA16 VAL 41 HG23 0.11 0.02 -0.10 -0.04 0.95 0.94 1f0zA16 PRO 42 HA -0.14 0.10 0.55 -0.51 4.44 4.44 1f0zA16 PRO 42 HB2 -0.14 -0.07 0.05 -0.04 2.28 2.08 1f0zA16 PRO 42 HB3 -0.10 0.11 0.11 -0.04 2.02 2.10 1f0zA16 PRO 42 HG2 -0.04 -0.05 0.14 -0.04 2.03 2.04 1f0zA16 PRO 42 HG3 -0.04 0.12 0.11 -0.04 2.03 2.17 1f0zA16 PRO 42 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1f0zA16 PRO 42 HD3 -0.01 0.29 0.25 -0.04 3.65 4.13 1f0zA16 ARG 43 H -0.54 0.25 0.28 -0.55 8.46 7.90 1f0zA16 ARG 43 HA -3.87 0.04 0.38 -0.75 4.34 0.14 1f0zA16 ARG 43 HB2 -0.90 -0.01 -0.00 -0.04 1.90 0.95 1f0zA16 ARG 43 HB3 -1.35 0.31 0.24 -0.04 1.80 0.96 1f0zA16 ARG 43 HG2 -0.43 -0.19 0.06 -0.04 1.67 1.07 1f0zA16 ARG 43 HG3 -0.37 0.03 0.03 -0.04 1.67 1.32 1f0zA16 ARG 43 HD2 -0.32 -0.04 0.01 -0.04 3.22 2.83 1f0zA16 ARG 43 HD3 -0.34 0.13 0.05 -0.04 3.22 3.01 1f0zA16 GLU 44 H -0.37 0.10 -0.25 -0.55 8.60 7.53 1f0zA16 GLU 44 HA -0.14 0.03 0.34 -0.75 4.29 3.76 1f0zA16 GLU 44 HB2 -0.13 0.02 0.09 -0.04 2.09 2.03 1f0zA16 GLU 44 HB3 -0.14 -0.01 0.04 -0.04 1.99 1.84 1f0zA16 GLU 44 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.23 1f0zA16 GLU 44 HG3 -0.03 0.03 -0.38 -0.04 2.34 1.92 1f0zA16 GLN 45 H -0.08 0.70 -0.24 -0.55 8.47 8.29 1f0zA16 GLN 45 HA 0.09 0.07 0.50 -0.75 4.36 4.27 1f0zA16 GLN 45 HB2 0.19 0.11 0.03 -0.04 2.15 2.44 1f0zA16 GLN 45 HB3 0.12 -0.03 -0.02 -0.04 2.02 2.05 1f0zA16 GLN 45 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1f0zA16 GLN 45 HG3 0.01 0.04 0.07 -0.04 2.39 2.46 1f0zA16 GLN 45 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1f0zA16 GLN 45 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 1f0zA16 TRP 46 H 0.25 0.58 -0.07 -0.55 7.97 8.19 1f0zA16 TRP 46 HA 0.09 0.00 0.43 -0.75 4.62 4.39 1f0zA16 TRP 46 HB2 0.02 0.23 0.09 -0.04 3.23 3.53 1f0zA16 TRP 46 HB3 0.04 -0.18 0.03 -0.04 3.23 3.07 1f0zA16 TRP 46 HD1 0.16 -0.07 -0.09 -0.04 7.22 7.18 1f0zA16 TRP 46 HE1 0.04 0.21 -0.08 -0.04 10.20 10.33 1f0zA16 TRP 46 HE3 -0.03 -0.01 -0.09 -0.04 7.59 7.43 1f0zA16 TRP 46 HZ2 0.03 -0.25 -0.08 -0.04 7.44 7.09 1f0zA16 TRP 46 HZ3 0.02 0.05 -0.09 -0.04 7.13 7.07 1f0zA16 TRP 46 HH2 0.06 -0.06 -0.53 -0.04 7.19 6.62 1f0zA16 ALA 47 H 0.26 0.35 -0.79 -0.55 8.40 7.66 1f0zA16 ALA 47 HA 0.30 -0.03 0.54 -0.75 4.34 4.40 1f0zA16 ALA 47 HB3 0.24 0.07 0.07 -0.04 1.41 1.75 1f0zA16 GLN 48 H 0.19 0.99 0.10 -0.55 8.47 9.21 1f0zA16 GLN 48 HA 0.09 0.18 0.88 -0.75 4.36 4.76 1f0zA16 GLN 48 HB2 0.06 0.02 0.12 -0.04 2.15 2.30 1f0zA16 GLN 48 HB3 0.08 -0.03 0.03 -0.04 2.02 2.06 1f0zA16 GLN 48 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 1f0zA16 GLN 48 HG3 0.08 0.04 -0.27 -0.04 2.39 2.19 1f0zA16 GLN 48 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1f0zA16 GLN 48 HE22 0.01 0.01 0.08 -0.04 7.69 7.75 1f0zA16 HIS 49 H 0.26 0.15 -0.22 -0.55 8.41 8.06 1f0zA16 HIS 49 HA 0.07 0.18 0.58 -0.75 4.63 4.71 1f0zA16 HIS 49 HB2 0.19 -0.00 -0.34 -0.04 3.26 3.07 1f0zA16 HIS 49 HB3 0.15 -0.23 0.15 -0.04 3.20 3.22 1f0zA16 HIS 49 HD2 0.27 -0.06 -0.10 -0.04 6.97 7.04 1f0zA16 HIS 49 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1f0zA16 ILE 50 H 0.13 0.35 -0.22 -0.55 8.25 7.97 1f0zA16 ILE 50 HA 0.07 -0.07 -0.16 -0.75 4.18 3.26 1f0zA16 ILE 50 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 1f0zA16 ILE 50 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.40 1f0zA16 ILE 50 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 1f0zA16 ILE 50 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.65 1f0zA16 ILE 50 HD13 0.03 -0.02 0.01 -0.04 0.88 0.85 1f0zA16 VAL 51 H 0.02 0.50 -0.39 -0.55 8.24 7.82 1f0zA16 VAL 51 HA 0.03 0.07 0.65 -0.75 4.13 4.11 1f0zA16 VAL 51 HB -0.03 0.11 0.15 -0.04 2.12 2.31 1f0zA16 VAL 51 HG13 -0.06 -0.05 -0.05 -0.04 0.97 0.77 1f0zA16 VAL 51 HG23 -0.13 -0.07 -0.10 -0.04 0.95 0.61 1f0zA16 GLN 52 H 0.02 0.15 0.13 -0.55 8.47 8.22 1f0zA16 GLN 52 HA 0.01 0.08 0.87 -0.75 4.36 4.56 1f0zA16 GLN 52 HB2 0.02 -0.00 -0.04 -0.04 2.15 2.09 1f0zA16 GLN 52 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 1f0zA16 GLN 52 HG2 0.03 -0.05 -0.55 -0.04 2.40 1.80 1f0zA16 GLN 52 HG3 0.03 0.04 -0.10 -0.04 2.39 2.33 1f0zA16 GLN 52 HE21 0.02 0.01 -0.13 -0.04 6.97 6.83 1f0zA16 GLN 52 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1f0zA16 ASP 53 H 0.00 0.15 0.16 -0.55 8.40 8.17 1f0zA16 ASP 53 HA -0.00 -0.12 0.54 -0.75 4.63 4.29 1f0zA16 ASP 53 HB2 -0.00 0.08 0.25 -0.04 2.71 3.00 1f0zA16 ASP 53 HB3 0.00 0.02 0.26 -0.04 2.70 2.94 1f0zA16 GLY 54 H -0.00 0.83 0.65 -0.55 8.43 9.37 1f0zA16 GLY 54 HA2 0.00 -0.05 0.30 -0.51 4.01 3.75 1f0zA16 GLY 54 HA3 0.01 0.12 0.83 -0.51 4.01 4.46 1f0zA16 ASP 55 H 0.00 0.41 0.40 -0.55 8.40 8.66 1f0zA16 ASP 55 HA 0.01 -0.08 0.41 -0.75 4.63 4.22 1f0zA16 ASP 55 HB2 -0.01 0.05 0.14 -0.04 2.71 2.84 1f0zA16 ASP 55 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 1f0zA16 GLN 56 H 0.01 0.13 0.30 -0.55 8.47 8.37 1f0zA16 GLN 56 HA 0.01 0.16 1.12 -0.75 4.36 4.89 1f0zA16 GLN 56 HB2 0.01 0.21 0.09 -0.04 2.15 2.42 1f0zA16 GLN 56 HB3 0.02 -0.18 0.29 -0.04 2.02 2.11 1f0zA16 GLN 56 HG2 0.02 -0.09 0.04 -0.04 2.40 2.33 1f0zA16 GLN 56 HG3 0.01 0.13 -0.12 -0.04 2.39 2.37 1f0zA16 GLN 56 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1f0zA16 GLN 56 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 1f0zA16 ILE 57 H -0.00 0.52 0.47 -0.55 8.25 8.69 1f0zA16 ILE 57 HA -0.01 0.16 0.89 -0.75 4.18 4.47 1f0zA16 ILE 57 HB 0.04 0.12 0.20 -0.04 1.89 2.20 1f0zA16 ILE 57 HG12 -0.09 0.01 -0.12 -0.04 1.49 1.25 1f0zA16 ILE 57 HG13 -0.01 -0.12 -0.82 -0.04 1.21 0.23 1f0zA16 ILE 57 HG23 -0.05 -0.06 -0.18 -0.04 0.93 0.59 1f0zA16 ILE 57 HD13 0.09 -0.01 -0.23 -0.04 0.88 0.69 1f0zA16 LEU 58 H 0.06 0.11 0.24 -0.55 8.37 8.23 1f0zA16 LEU 58 HA -0.12 0.13 1.02 -0.75 4.35 4.62 1f0zA16 LEU 58 HB2 0.10 0.13 0.05 -0.04 1.64 1.88 1f0zA16 LEU 58 HB3 0.40 -0.11 0.18 -0.04 1.64 2.06 1f0zA16 LEU 58 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 1f0zA16 LEU 58 HD13 -0.43 0.03 -0.04 -0.04 0.93 0.45 1f0zA16 LEU 58 HD23 -0.07 0.03 0.06 -0.04 0.89 0.88 1f0zA16 LEU 59 H -0.27 0.14 0.17 -0.55 8.37 7.86 1f0zA16 LEU 59 HA 0.15 0.21 0.96 -0.75 4.35 4.92 1f0zA16 LEU 59 HB2 -0.43 -0.05 0.01 -0.04 1.64 1.12 1f0zA16 LEU 59 HB3 -0.24 0.01 0.09 -0.04 1.64 1.45 1f0zA16 LEU 59 HG 0.04 0.06 -0.19 -0.04 1.64 1.51 1f0zA16 LEU 59 HD13 0.17 0.04 0.10 -0.04 0.93 1.20 1f0zA16 LEU 59 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1f0zA16 PHE 60 H 0.46 0.67 0.44 -0.55 8.34 9.35 1f0zA16 PHE 60 HA 0.02 0.14 0.86 -0.75 4.62 4.89 1f0zA16 PHE 60 HB2 0.11 -0.15 0.10 -0.04 3.15 3.16 1f0zA16 PHE 60 HB3 0.05 0.10 -0.01 -0.04 3.06 3.16 1f0zA16 PHE 60 HD2 0.06 0.16 -0.21 -0.04 7.28 7.25 1f0zA16 PHE 60 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.20 1f0zA16 PHE 60 HZ 0.02 -0.03 -0.16 -0.04 7.32 7.12 1f0zA16 GLN 61 H 0.09 0.13 0.15 -0.55 8.47 8.29 1f0zA16 GLN 61 HA 0.09 0.07 0.69 -0.75 4.36 4.46 1f0zA16 GLN 61 HB2 0.03 -0.04 0.12 -0.04 2.15 2.21 1f0zA16 GLN 61 HB3 0.04 0.14 0.03 -0.04 2.02 2.19 1f0zA16 GLN 61 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 1f0zA16 GLN 61 HG3 0.05 -0.07 0.13 -0.04 2.39 2.45 1f0zA16 GLN 61 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 1f0zA16 GLN 61 HE22 0.03 0.00 -0.09 -0.04 7.69 7.59 1f0zA16 VAL 62 H 0.06 0.03 0.13 -0.55 8.24 7.91 1f0zA16 VAL 62 HA 0.04 0.36 0.45 -0.75 4.13 4.23 1f0zA16 VAL 62 HB 0.03 -0.07 0.05 -0.04 2.12 2.10 1f0zA16 VAL 62 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1f0zA16 VAL 62 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1f0zA16 ILE 63 H 0.02 0.13 0.11 -0.55 8.25 7.95 1f0zA16 ILE 63 HA 0.03 0.21 0.97 -0.75 4.18 4.64 1f0zA16 ILE 63 HB 0.01 -0.02 0.08 -0.04 1.89 1.93 1f0zA16 ILE 63 HG12 -0.01 -0.02 0.23 -0.04 1.49 1.66 1f0zA16 ILE 63 HG13 -0.01 -0.04 0.05 -0.04 1.21 1.17 1f0zA16 ILE 63 HG23 0.05 0.06 -0.11 -0.04 0.93 0.89 1f0zA16 ILE 63 HD13 0.01 0.04 -0.10 -0.04 0.88 0.79 1f0zA16 ALA 64 H 0.02 0.25 0.03 -0.55 8.40 8.15 1f0zA16 ALA 64 HA 0.00 0.15 0.93 -0.75 4.34 4.67 1f0zA16 ALA 64 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1f0zA16 GLY 65 H 0.00 0.07 0.15 -0.55 8.43 8.10 1f0zA16 GLY 65 HA2 0.00 0.16 0.72 -0.51 4.01 4.39 1f0zA16 GLY 65 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 1f0zA16 GLY 66 H 0.00 0.05 0.06 -0.55 8.43 8.00 1f0zA16 GLY 66 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 1f0zA16 GLY 66 HA3 0.00 0.15 0.37 -0.51 4.01 4.02