============================================================================= 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 -0.737 3.249 4.425 -99.200 -91.000 HIS 19 0.900 -0.672 -9.919 2.152 -99.200 -91.000 TRP 46 1.040 -3.172 -3.586 -2.064 -99.200 -91.000 TRP6 46 1.020 -4.431 -3.070 -0.086 -99.200 -91.000 HIS 49 0.900 1.946 -2.292 -6.797 -99.200 -91.000 PHE 60 1.000 -8.186 4.619 -3.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0zA20 MET 1 HA -0.01 -0.07 0.26 -0.75 4.52 3.95 1f0zA20 MET 1 HB2 -0.01 -0.18 0.10 -0.04 2.15 2.02 1f0zA20 MET 1 HB3 -0.01 -0.04 0.15 -0.04 2.03 2.08 1f0zA20 MET 1 HG2 -0.02 -0.05 -0.83 -0.04 2.63 1.69 1f0zA20 MET 1 HG3 -0.02 -0.06 -0.28 -0.04 2.56 2.16 1f0zA20 MET 1 HE3 -0.02 0.04 -0.62 -0.04 2.10 1.46 1f0zA20 GLN 2 H -0.01 -0.07 0.29 -0.55 8.47 8.13 1f0zA20 GLN 2 HA -0.02 0.25 0.99 -0.75 4.36 4.83 1f0zA20 GLN 2 HB2 -0.01 0.08 -0.10 -0.04 2.15 2.08 1f0zA20 GLN 2 HB3 -0.01 -0.12 0.06 -0.04 2.02 1.91 1f0zA20 GLN 2 HG2 -0.01 -0.04 0.23 -0.04 2.40 2.54 1f0zA20 GLN 2 HG3 -0.01 0.08 0.19 -0.04 2.39 2.61 1f0zA20 GLN 2 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1f0zA20 GLN 2 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1f0zA20 ILE 3 H -0.01 0.50 0.24 -0.55 8.25 8.43 1f0zA20 ILE 3 HA -0.01 0.45 0.80 -0.75 4.18 4.66 1f0zA20 ILE 3 HB -0.02 -0.04 -0.17 -0.04 1.89 1.63 1f0zA20 ILE 3 HG12 0.00 -0.07 -0.38 -0.04 1.49 1.00 1f0zA20 ILE 3 HG13 0.05 -0.03 -0.56 -0.04 1.21 0.63 1f0zA20 ILE 3 HG23 -0.03 0.02 -0.59 -0.04 0.93 0.29 1f0zA20 ILE 3 HD13 -0.05 0.01 -0.30 -0.04 0.88 0.49 1f0zA20 LEU 4 H -0.01 0.35 0.10 -0.55 8.37 8.27 1f0zA20 LEU 4 HA 0.01 0.31 0.73 -0.75 4.35 4.65 1f0zA20 LEU 4 HB2 -0.01 0.10 -0.09 -0.04 1.64 1.60 1f0zA20 LEU 4 HB3 -0.03 -0.21 0.33 -0.04 1.64 1.69 1f0zA20 LEU 4 HG -0.03 0.06 -0.06 -0.04 1.64 1.57 1f0zA20 LEU 4 HD13 -0.07 -0.07 -0.20 -0.04 0.93 0.55 1f0zA20 LEU 4 HD23 -0.01 0.06 -0.54 -0.04 0.89 0.36 1f0zA20 PHE 5 H 0.11 1.11 0.12 -0.55 8.34 9.13 1f0zA20 PHE 5 HA -0.11 0.07 0.84 -0.75 4.62 4.67 1f0zA20 PHE 5 HB2 -0.10 -0.04 -0.14 -0.04 3.15 2.83 1f0zA20 PHE 5 HB3 -0.08 0.11 0.11 -0.04 3.06 3.16 1f0zA20 PHE 5 HD2 -0.13 -0.01 -0.14 -0.04 7.28 6.96 1f0zA20 PHE 5 HE2 -0.18 -0.02 -0.11 -0.04 7.38 7.03 1f0zA20 PHE 5 HZ -0.13 0.02 -0.10 -0.04 7.32 7.07 1f0zA20 ASN 6 H -0.38 0.54 0.13 -0.55 8.53 8.27 1f0zA20 ASN 6 HA -0.25 -0.03 0.41 -0.75 4.76 4.13 1f0zA20 ASN 6 HB2 -0.51 -0.07 -0.30 -0.04 2.88 1.96 1f0zA20 ASN 6 HB3 -0.06 0.24 0.21 -0.04 2.79 3.14 1f0zA20 ASN 6 HD21 -0.10 0.01 -0.03 -0.04 7.03 6.86 1f0zA20 ASN 6 HD22 -0.08 0.00 0.00 -0.04 7.74 7.62 1f0zA20 ASP 7 H -0.11 0.15 -0.09 -0.55 8.40 7.80 1f0zA20 ASP 7 HA -0.04 -0.02 0.21 -0.75 4.63 4.02 1f0zA20 ASP 7 HB2 -0.03 0.17 0.13 -0.04 2.71 2.94 1f0zA20 ASP 7 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 1f0zA20 GLN 8 H -0.00 -0.03 -1.13 -0.55 8.47 6.77 1f0zA20 GLN 8 HA 0.01 0.14 0.90 -0.75 4.36 4.65 1f0zA20 GLN 8 HB2 0.12 0.07 0.17 -0.04 2.15 2.48 1f0zA20 GLN 8 HB3 0.04 -0.02 0.04 -0.04 2.02 2.05 1f0zA20 GLN 8 HG2 0.01 0.00 -0.62 -0.04 2.40 1.76 1f0zA20 GLN 8 HG3 0.07 0.07 0.08 -0.04 2.39 2.57 1f0zA20 GLN 8 HE21 0.05 0.00 0.00 -0.04 6.97 6.99 1f0zA20 GLN 8 HE22 0.02 -0.05 0.01 -0.04 7.69 7.62 1f0zA20 ALA 9 H 0.00 0.14 0.11 -0.55 8.40 8.12 1f0zA20 ALA 9 HA 0.00 0.26 0.69 -0.75 4.34 4.54 1f0zA20 ALA 9 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1f0zA20 MET 10 H -0.00 0.56 0.46 -0.55 8.47 8.93 1f0zA20 MET 10 HA -0.03 0.19 0.76 -0.75 4.52 4.69 1f0zA20 MET 10 HB2 -0.01 0.04 -0.32 -0.04 2.15 1.83 1f0zA20 MET 10 HB3 -0.03 -0.14 -0.27 -0.04 2.03 1.55 1f0zA20 MET 10 HG2 -0.10 -0.02 -0.16 -0.04 2.63 2.31 1f0zA20 MET 10 HG3 -0.06 -0.11 0.07 -0.04 2.56 2.42 1f0zA20 MET 10 HE3 -0.15 -0.02 -0.12 -0.04 2.10 1.77 1f0zA20 GLN 11 H -0.04 0.27 0.09 -0.55 8.47 8.24 1f0zA20 GLN 11 HA -0.02 0.21 1.01 -0.75 4.36 4.80 1f0zA20 GLN 11 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.16 1f0zA20 GLN 11 HB3 -0.02 0.22 0.19 -0.04 2.02 2.37 1f0zA20 GLN 11 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.27 1f0zA20 GLN 11 HG3 -0.02 -0.11 -0.90 -0.04 2.39 1.32 1f0zA20 GLN 11 HE21 -0.02 0.00 -0.11 -0.04 6.97 6.80 1f0zA20 GLN 11 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 1f0zA20 CYS 12 H -0.03 0.20 -0.16 -0.55 8.50 7.96 1f0zA20 CYS 12 HA -0.04 0.19 0.61 -0.75 4.58 4.59 1f0zA20 CYS 12 HB2 -0.06 -0.09 0.07 -0.04 2.97 2.85 1f0zA20 CYS 12 HB3 -0.07 0.08 -0.33 -0.04 2.97 2.61 1f0zA20 ALA 13 H -0.04 0.14 0.04 -0.55 8.40 8.00 1f0zA20 ALA 13 HA -0.02 0.10 0.51 -0.75 4.34 4.17 1f0zA20 ALA 13 HB3 -0.02 0.00 0.08 -0.04 1.41 1.44 1f0zA20 ALA 14 H -0.01 0.24 0.22 -0.55 8.40 8.31 1f0zA20 ALA 14 HA -0.01 0.01 0.29 -0.75 4.34 3.88 1f0zA20 ALA 14 HB3 -0.00 0.00 0.13 -0.04 1.41 1.49 1f0zA20 GLY 15 H 0.00 0.74 0.41 -0.55 8.43 9.03 1f0zA20 GLY 15 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 1f0zA20 GLY 15 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 1f0zA20 GLN 16 H -0.00 0.26 -0.38 -0.55 8.47 7.80 1f0zA20 GLN 16 HA 0.02 0.07 0.61 -0.75 4.36 4.31 1f0zA20 GLN 16 HB2 0.00 -0.06 -0.03 -0.04 2.15 2.03 1f0zA20 GLN 16 HB3 -0.01 0.25 -0.07 -0.04 2.02 2.15 1f0zA20 GLN 16 HG2 -0.03 -0.10 0.04 -0.04 2.40 2.26 1f0zA20 GLN 16 HG3 -0.02 -0.08 -0.52 -0.04 2.39 1.73 1f0zA20 GLN 16 HE21 -0.04 0.07 -0.16 -0.04 6.97 6.80 1f0zA20 GLN 16 HE22 -0.05 -0.33 -0.02 -0.04 7.69 7.25 1f0zA20 THR 17 H 0.05 0.17 0.03 -0.55 8.28 7.98 1f0zA20 THR 17 HA 0.06 0.32 -0.07 -0.75 4.39 3.95 1f0zA20 THR 17 HB 0.15 -0.02 -0.11 -0.04 4.32 4.31 1f0zA20 THR 17 HG23 0.08 0.03 -0.22 -0.04 1.22 1.08 1f0zA20 VAL 18 H 0.09 0.42 0.28 -0.55 8.24 8.48 1f0zA20 VAL 18 HA -0.21 0.12 0.53 -0.75 4.13 3.82 1f0zA20 VAL 18 HB 0.18 -0.22 0.43 -0.04 2.12 2.46 1f0zA20 VAL 18 HG13 -1.32 0.02 -0.05 -0.04 0.97 -0.42 1f0zA20 VAL 18 HG23 -0.16 0.08 0.12 -0.04 0.95 0.95 1f0zA20 HIS 19 H 0.30 0.51 -0.15 -0.55 8.41 8.53 1f0zA20 HIS 19 HA 0.17 0.05 0.22 -0.75 4.63 4.31 1f0zA20 HIS 19 HB2 0.24 -0.08 -0.34 -0.04 3.26 3.04 1f0zA20 HIS 19 HB3 0.11 0.06 -0.11 -0.04 3.20 3.22 1f0zA20 HIS 19 HD2 0.06 0.03 -0.21 -0.04 6.97 6.81 1f0zA20 HIS 19 HE1 0.08 0.00 -0.03 -0.04 7.75 7.76 1f0zA20 GLU 20 H 0.12 -0.08 -1.32 -0.55 8.60 6.78 1f0zA20 GLU 20 HA 0.06 0.11 0.42 -0.75 4.29 4.13 1f0zA20 GLU 20 HB2 0.04 0.09 -0.32 -0.04 2.09 1.86 1f0zA20 GLU 20 HB3 0.03 0.04 -0.09 -0.04 1.99 1.94 1f0zA20 GLU 20 HG2 0.15 -0.08 -0.21 -0.04 2.34 2.16 1f0zA20 GLU 20 HG3 0.07 -0.08 -0.01 -0.04 2.34 2.29 1f0zA20 LEU 21 H -0.05 0.11 -0.13 -0.55 8.37 7.75 1f0zA20 LEU 21 HA -0.09 0.01 0.40 -0.75 4.35 3.92 1f0zA20 LEU 21 HB2 -0.11 0.34 0.19 -0.04 1.64 2.01 1f0zA20 LEU 21 HB3 -0.18 -0.16 0.24 -0.04 1.64 1.50 1f0zA20 LEU 21 HG -0.10 -0.05 -0.10 -0.04 1.64 1.34 1f0zA20 LEU 21 HD13 -0.11 -0.01 -0.27 -0.04 0.93 0.50 1f0zA20 LEU 21 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 1f0zA20 LEU 22 H -0.19 0.53 0.08 -0.55 8.37 8.24 1f0zA20 LEU 22 HA -0.27 0.00 0.32 -0.75 4.35 3.64 1f0zA20 LEU 22 HB2 -0.16 -0.05 0.01 -0.04 1.64 1.39 1f0zA20 LEU 22 HB3 -0.12 0.31 0.08 -0.04 1.64 1.87 1f0zA20 LEU 22 HG -0.38 -0.12 -0.01 -0.04 1.64 1.09 1f0zA20 LEU 22 HD13 -0.74 -0.02 -0.14 -0.04 0.93 -0.01 1f0zA20 LEU 22 HD23 -0.07 0.06 -0.01 -0.04 0.89 0.83 1f0zA20 GLU 23 H -0.14 0.28 -0.38 -0.55 8.60 7.82 1f0zA20 GLU 23 HA -0.10 -0.06 0.25 -0.75 4.29 3.63 1f0zA20 GLU 23 HB2 -0.19 0.10 0.16 -0.04 2.09 2.13 1f0zA20 GLU 23 HB3 -0.06 0.04 0.10 -0.04 1.99 2.04 1f0zA20 GLU 23 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 1f0zA20 GLU 23 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.20 1f0zA20 GLN 24 H -0.08 0.45 -0.46 -0.55 8.47 7.82 1f0zA20 GLN 24 HA -0.05 -0.02 0.42 -0.75 4.36 3.95 1f0zA20 GLN 24 HB2 -0.05 0.16 0.22 -0.04 2.15 2.43 1f0zA20 GLN 24 HB3 -0.09 0.07 0.26 -0.04 2.02 2.22 1f0zA20 GLN 24 HG2 -0.04 -0.01 0.08 -0.04 2.40 2.39 1f0zA20 GLN 24 HG3 -0.05 -0.28 0.07 -0.04 2.39 2.10 1f0zA20 GLN 24 HE21 -0.06 0.04 -0.07 -0.04 6.97 6.84 1f0zA20 GLN 24 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 1f0zA20 LEU 25 H -0.15 0.74 -0.08 -0.55 8.37 8.34 1f0zA20 LEU 25 HA -0.15 -0.01 0.37 -0.75 4.35 3.80 1f0zA20 LEU 25 HB2 -0.32 0.13 0.09 -0.04 1.64 1.50 1f0zA20 LEU 25 HB3 -0.35 -0.07 0.00 -0.04 1.64 1.18 1f0zA20 LEU 25 HG -0.21 0.29 -0.00 -0.04 1.64 1.68 1f0zA20 LEU 25 HD13 -0.55 -0.06 -0.21 -0.04 0.93 0.06 1f0zA20 LEU 25 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 1f0zA20 ASP 26 H -0.12 0.22 -0.87 -0.55 8.40 7.08 1f0zA20 ASP 26 HA -0.07 0.03 0.25 -0.75 4.63 4.08 1f0zA20 ASP 26 HB2 -0.07 0.05 -0.33 -0.04 2.71 2.32 1f0zA20 ASP 26 HB3 -0.08 0.18 0.47 -0.04 2.70 3.23 1f0zA20 GLN 27 H -0.14 0.66 -0.07 -0.55 8.47 8.37 1f0zA20 GLN 27 HA -0.06 0.07 0.74 -0.75 4.36 4.35 1f0zA20 GLN 27 HB2 -0.11 -0.04 -0.11 -0.04 2.15 1.85 1f0zA20 GLN 27 HB3 -0.15 0.08 -0.20 -0.04 2.02 1.71 1f0zA20 GLN 27 HG2 -0.29 0.03 -0.37 -0.04 2.40 1.72 1f0zA20 GLN 27 HG3 -0.28 0.00 0.15 -0.04 2.39 2.22 1f0zA20 GLN 27 HE21 -0.33 0.05 -0.12 -0.04 6.97 6.53 1f0zA20 GLN 27 HE22 -1.05 -0.03 -0.10 -0.04 7.69 6.48 1f0zA20 ARG 28 H -0.01 0.12 -0.05 -0.55 8.46 7.97 1f0zA20 ARG 28 HA 0.00 0.14 0.45 -0.75 4.34 4.18 1f0zA20 ARG 28 HB2 0.03 0.04 0.15 -0.04 1.90 2.08 1f0zA20 ARG 28 HB3 0.05 -0.13 0.17 -0.04 1.80 1.85 1f0zA20 ARG 28 HG2 -0.02 0.03 -0.18 -0.04 1.67 1.45 1f0zA20 ARG 28 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 1f0zA20 ARG 28 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.10 1f0zA20 ARG 28 HD3 -0.07 0.05 -0.13 -0.04 3.22 3.02 1f0zA20 GLN 29 H 0.09 0.04 0.11 -0.55 8.47 8.16 1f0zA20 GLN 29 HA 0.17 0.13 0.36 -0.75 4.36 4.26 1f0zA20 GLN 29 HB2 0.38 -0.16 -0.03 -0.04 2.15 2.31 1f0zA20 GLN 29 HB3 0.45 0.40 0.10 -0.04 2.02 2.92 1f0zA20 GLN 29 HG2 0.57 0.10 -0.37 -0.04 2.40 2.67 1f0zA20 GLN 29 HG3 0.20 -0.27 -0.25 -0.04 2.39 2.02 1f0zA20 GLN 29 HE21 -0.19 0.04 -0.21 -0.04 6.97 6.57 1f0zA20 GLN 29 HE22 -0.03 0.09 -0.16 -0.04 7.69 7.55 1f0zA20 ALA 30 H 0.10 0.09 0.09 -0.55 8.40 8.14 1f0zA20 ALA 30 HA 0.05 0.06 0.42 -0.75 4.34 4.12 1f0zA20 ALA 30 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.36 1f0zA20 GLY 31 H 0.07 0.79 0.31 -0.55 8.43 9.06 1f0zA20 GLY 31 HA2 -0.01 0.15 0.61 -0.51 4.01 4.24 1f0zA20 GLY 31 HA3 0.02 -0.05 0.34 -0.51 4.01 3.80 1f0zA20 ALA 32 H 0.13 0.00 -0.19 -0.55 8.40 7.80 1f0zA20 ALA 32 HA 0.16 0.12 0.43 -0.75 4.34 4.30 1f0zA20 ALA 32 HB3 0.31 0.02 0.14 -0.04 1.41 1.85 1f0zA20 ALA 33 H 0.33 0.42 0.24 -0.55 8.40 8.83 1f0zA20 ALA 33 HA 0.31 0.10 0.83 -0.75 4.34 4.83 1f0zA20 ALA 33 HB3 0.24 0.01 -0.05 -0.04 1.41 1.57 1f0zA20 LEU 34 H 0.80 0.29 0.26 -0.55 8.37 9.17 1f0zA20 LEU 34 HA -0.16 0.25 0.85 -0.75 4.35 4.54 1f0zA20 LEU 34 HB2 -0.22 0.17 0.17 -0.04 1.64 1.72 1f0zA20 LEU 34 HB3 0.23 -0.12 -0.29 -0.04 1.64 1.42 1f0zA20 LEU 34 HG 0.21 -0.06 -0.40 -0.04 1.64 1.35 1f0zA20 LEU 34 HD13 -0.18 0.02 -0.13 -0.04 0.93 0.60 1f0zA20 LEU 34 HD23 -0.92 -0.01 -0.07 -0.04 0.89 -0.15 1f0zA20 ALA 35 H -0.14 0.34 0.30 -0.55 8.40 8.36 1f0zA20 ALA 35 HA 0.25 0.26 1.01 -0.75 4.34 5.11 1f0zA20 ALA 35 HB3 0.27 -0.01 -0.28 -0.04 1.41 1.35 1f0zA20 ILE 36 H 0.15 0.47 0.23 -0.55 8.25 8.55 1f0zA20 ILE 36 HA -0.03 0.29 0.83 -0.75 4.18 4.52 1f0zA20 ILE 36 HB 0.13 0.01 0.18 -0.04 1.89 2.16 1f0zA20 ILE 36 HG12 -0.14 0.03 0.04 -0.04 1.49 1.37 1f0zA20 ILE 36 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.11 1f0zA20 ILE 36 HG23 -0.06 -0.05 0.16 -0.04 0.93 0.94 1f0zA20 ILE 36 HD13 -0.59 -0.01 -0.00 -0.04 0.88 0.25 1f0zA20 ASN 37 H -0.01 0.17 0.11 -0.55 8.53 8.26 1f0zA20 ASN 37 HA 0.01 0.06 0.34 -0.75 4.76 4.42 1f0zA20 ASN 37 HB2 0.07 0.13 -0.58 -0.04 2.88 2.45 1f0zA20 ASN 37 HB3 0.04 0.03 0.22 -0.04 2.79 3.04 1f0zA20 ASN 37 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.92 1f0zA20 ASN 37 HD22 0.02 0.07 0.02 -0.04 7.74 7.80 1f0zA20 GLN 38 H 0.03 0.05 -0.82 -0.55 8.47 7.18 1f0zA20 GLN 38 HA 0.05 -0.03 0.10 -0.75 4.36 3.73 1f0zA20 GLN 38 HB2 0.03 -0.05 0.05 -0.04 2.15 2.14 1f0zA20 GLN 38 HB3 0.03 -0.04 -0.56 -0.04 2.02 1.40 1f0zA20 GLN 38 HG2 0.03 -0.03 0.08 -0.04 2.40 2.44 1f0zA20 GLN 38 HG3 0.04 0.05 -0.18 -0.04 2.39 2.27 1f0zA20 GLN 38 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 1f0zA20 GLN 38 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1f0zA20 GLN 39 H 0.08 0.66 -0.62 -0.55 8.47 8.04 1f0zA20 GLN 39 HA 0.08 0.11 0.64 -0.75 4.36 4.43 1f0zA20 GLN 39 HB2 0.07 -0.00 -0.00 -0.04 2.15 2.18 1f0zA20 GLN 39 HB3 0.07 0.06 0.01 -0.04 2.02 2.12 1f0zA20 GLN 39 HG2 0.16 -0.11 0.36 -0.04 2.40 2.77 1f0zA20 GLN 39 HG3 0.18 -0.07 -0.03 -0.04 2.39 2.43 1f0zA20 GLN 39 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 1f0zA20 GLN 39 HE22 0.09 -0.01 -0.02 -0.04 7.69 7.70 1f0zA20 ILE 40 H 0.10 0.23 0.12 -0.55 8.25 8.15 1f0zA20 ILE 40 HA 0.30 0.00 0.58 -0.75 4.18 4.31 1f0zA20 ILE 40 HB 0.04 0.00 0.17 -0.04 1.89 2.06 1f0zA20 ILE 40 HG12 -0.13 0.01 -0.07 -0.04 1.49 1.26 1f0zA20 ILE 40 HG13 0.51 -0.05 -0.19 -0.04 1.21 1.44 1f0zA20 ILE 40 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.63 1f0zA20 ILE 40 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.90 1f0zA20 VAL 41 H 0.32 0.43 0.51 -0.55 8.24 8.95 1f0zA20 VAL 41 HA 0.13 0.19 0.85 -0.75 4.13 4.55 1f0zA20 VAL 41 HB 0.53 -0.06 0.07 -0.04 2.12 2.62 1f0zA20 VAL 41 HG13 0.28 0.01 -0.11 -0.04 0.97 1.11 1f0zA20 VAL 41 HG23 0.26 -0.01 -0.14 -0.04 0.95 1.02 1f0zA20 PRO 42 HA -0.08 0.09 0.53 -0.51 4.44 4.47 1f0zA20 PRO 42 HB2 -0.10 -0.07 0.04 -0.04 2.28 2.11 1f0zA20 PRO 42 HB3 -0.06 0.11 0.11 -0.04 2.02 2.14 1f0zA20 PRO 42 HG2 -0.01 -0.07 0.15 -0.04 2.03 2.05 1f0zA20 PRO 42 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 1f0zA20 PRO 42 HD2 0.06 0.08 0.23 -0.04 3.68 4.01 1f0zA20 PRO 42 HD3 0.03 0.28 0.23 -0.04 3.65 4.15 1f0zA20 ARG 43 H -0.42 0.24 0.27 -0.55 8.46 7.99 1f0zA20 ARG 43 HA -3.54 0.04 0.36 -0.75 4.34 0.45 1f0zA20 ARG 43 HB2 -0.84 0.03 -0.04 -0.04 1.90 1.00 1f0zA20 ARG 43 HB3 -1.22 0.26 0.17 -0.04 1.80 0.97 1f0zA20 ARG 43 HG2 -0.35 -0.24 0.01 -0.04 1.67 1.04 1f0zA20 ARG 43 HG3 -0.31 0.07 0.02 -0.04 1.67 1.40 1f0zA20 ARG 43 HD2 -0.22 0.06 -0.03 -0.04 3.22 3.00 1f0zA20 ARG 43 HD3 -0.32 0.11 0.05 -0.04 3.22 3.01 1f0zA20 GLU 44 H -0.31 0.10 -0.25 -0.55 8.60 7.60 1f0zA20 GLU 44 HA -0.09 0.04 0.34 -0.75 4.29 3.82 1f0zA20 GLU 44 HB2 -0.10 0.03 0.09 -0.04 2.09 2.07 1f0zA20 GLU 44 HB3 -0.10 -0.03 0.04 -0.04 1.99 1.85 1f0zA20 GLU 44 HG2 -0.03 0.02 -0.24 -0.04 2.34 2.05 1f0zA20 GLU 44 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 1f0zA20 GLN 45 H -0.06 0.61 -0.20 -0.55 8.47 8.27 1f0zA20 GLN 45 HA 0.08 0.06 0.42 -0.75 4.36 4.16 1f0zA20 GLN 45 HB2 0.16 0.13 0.04 -0.04 2.15 2.45 1f0zA20 GLN 45 HB3 0.11 -0.04 -0.00 -0.04 2.02 2.05 1f0zA20 GLN 45 HG2 0.00 -0.05 0.06 -0.04 2.40 2.38 1f0zA20 GLN 45 HG3 0.02 0.02 0.06 -0.04 2.39 2.44 1f0zA20 GLN 45 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1f0zA20 GLN 45 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1f0zA20 TRP 46 H 0.25 0.65 -0.19 -0.55 7.97 8.13 1f0zA20 TRP 46 HA 0.14 -0.00 0.43 -0.75 4.62 4.44 1f0zA20 TRP 46 HB2 0.14 0.26 0.12 -0.04 3.23 3.72 1f0zA20 TRP 46 HB3 0.14 -0.21 0.00 -0.04 3.23 3.12 1f0zA20 TRP 46 HD1 0.16 -0.06 -0.10 -0.04 7.22 7.18 1f0zA20 TRP 46 HE1 0.12 0.13 -0.05 -0.04 10.20 10.36 1f0zA20 TRP 46 HE3 0.08 -0.02 -0.12 -0.04 7.59 7.49 1f0zA20 TRP 46 HZ2 0.10 -0.21 -0.19 -0.04 7.44 7.10 1f0zA20 TRP 46 HZ3 0.06 -0.01 -0.18 -0.04 7.13 6.95 1f0zA20 TRP 46 HH2 0.08 -0.05 -0.52 -0.04 7.19 6.66 1f0zA20 ALA 47 H 0.26 0.47 -0.49 -0.55 8.40 8.09 1f0zA20 ALA 47 HA 0.16 -0.07 0.44 -0.75 4.34 4.11 1f0zA20 ALA 47 HB3 -0.07 0.08 0.10 -0.04 1.41 1.47 1f0zA20 GLN 48 H 0.18 1.06 -0.17 -0.55 8.47 9.00 1f0zA20 GLN 48 HA 0.07 0.18 0.88 -0.75 4.36 4.73 1f0zA20 GLN 48 HB2 0.07 0.02 0.09 -0.04 2.15 2.29 1f0zA20 GLN 48 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 1f0zA20 GLN 48 HG2 0.03 0.20 -0.31 -0.04 2.40 2.28 1f0zA20 GLN 48 HG3 0.03 -0.02 -0.15 -0.04 2.39 2.21 1f0zA20 GLN 48 HE21 0.02 0.04 0.07 -0.04 6.97 7.06 1f0zA20 GLN 48 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1f0zA20 HIS 49 H 0.27 0.20 -0.02 -0.55 8.41 8.32 1f0zA20 HIS 49 HA 0.07 0.16 0.57 -0.75 4.63 4.68 1f0zA20 HIS 49 HB2 0.18 0.01 -0.17 -0.04 3.26 3.24 1f0zA20 HIS 49 HB3 0.15 -0.19 0.18 -0.04 3.20 3.30 1f0zA20 HIS 49 HD2 0.21 -0.06 -0.06 -0.04 6.97 7.01 1f0zA20 HIS 49 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 1f0zA20 ILE 50 H 0.15 0.38 -0.07 -0.55 8.25 8.16 1f0zA20 ILE 50 HA 0.07 -0.08 -0.22 -0.75 4.18 3.20 1f0zA20 ILE 50 HB 0.09 -0.04 0.05 -0.04 1.89 1.95 1f0zA20 ILE 50 HG12 0.07 0.01 -0.03 -0.04 1.49 1.51 1f0zA20 ILE 50 HG13 0.05 -0.00 0.02 -0.04 1.21 1.24 1f0zA20 ILE 50 HG23 0.04 0.03 -0.22 -0.04 0.93 0.74 1f0zA20 ILE 50 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.84 1f0zA20 VAL 51 H 0.01 0.60 -0.33 -0.55 8.24 7.97 1f0zA20 VAL 51 HA -0.06 0.04 0.60 -0.75 4.13 3.97 1f0zA20 VAL 51 HB -0.04 0.17 0.19 -0.04 2.12 2.39 1f0zA20 VAL 51 HG13 -0.07 -0.07 -0.04 -0.04 0.97 0.75 1f0zA20 VAL 51 HG23 -0.14 0.08 -0.20 -0.04 0.95 0.65 1f0zA20 GLN 52 H -0.01 0.14 0.15 -0.55 8.47 8.20 1f0zA20 GLN 52 HA 0.00 0.07 0.88 -0.75 4.36 4.57 1f0zA20 GLN 52 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 1f0zA20 GLN 52 HB3 0.01 0.11 -0.09 -0.04 2.02 2.01 1f0zA20 GLN 52 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 1f0zA20 GLN 52 HG3 0.03 0.03 -0.36 -0.04 2.39 2.04 1f0zA20 GLN 52 HE21 0.06 0.10 -0.20 -0.04 6.97 6.89 1f0zA20 GLN 52 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.66 1f0zA20 ASP 53 H -0.00 0.15 0.16 -0.55 8.40 8.17 1f0zA20 ASP 53 HA -0.01 -0.11 0.56 -0.75 4.63 4.32 1f0zA20 ASP 53 HB2 -0.01 0.08 0.23 -0.04 2.71 2.98 1f0zA20 ASP 53 HB3 -0.00 -0.00 0.27 -0.04 2.70 2.92 1f0zA20 GLY 54 H -0.01 0.63 0.65 -0.55 8.43 9.16 1f0zA20 GLY 54 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.75 1f0zA20 GLY 54 HA3 -0.00 0.12 0.84 -0.51 4.01 4.46 1f0zA20 ASP 55 H -0.02 0.23 0.46 -0.55 8.40 8.53 1f0zA20 ASP 55 HA -0.02 -0.06 0.43 -0.75 4.63 4.23 1f0zA20 ASP 55 HB2 -0.04 0.01 0.20 -0.04 2.71 2.85 1f0zA20 ASP 55 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 1f0zA20 GLN 56 H -0.03 0.13 0.31 -0.55 8.47 8.34 1f0zA20 GLN 56 HA -0.03 0.13 1.08 -0.75 4.36 4.78 1f0zA20 GLN 56 HB2 -0.01 0.20 0.06 -0.04 2.15 2.35 1f0zA20 GLN 56 HB3 -0.01 -0.08 0.28 -0.04 2.02 2.17 1f0zA20 GLN 56 HG2 -0.01 0.01 0.04 -0.04 2.40 2.39 1f0zA20 GLN 56 HG3 -0.04 -0.02 -0.16 -0.04 2.39 2.13 1f0zA20 GLN 56 HE21 -0.02 0.07 0.03 -0.04 6.97 7.01 1f0zA20 GLN 56 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 1f0zA20 ILE 57 H -0.08 0.51 0.43 -0.55 8.25 8.56 1f0zA20 ILE 57 HA -0.13 0.11 0.90 -0.75 4.18 4.31 1f0zA20 ILE 57 HB -0.11 0.22 0.23 -0.04 1.89 2.18 1f0zA20 ILE 57 HG12 -0.16 -0.02 -0.08 -0.04 1.49 1.18 1f0zA20 ILE 57 HG13 -0.09 0.02 -0.80 -0.04 1.21 0.30 1f0zA20 ILE 57 HG23 -0.56 -0.00 -0.16 -0.04 0.93 0.17 1f0zA20 ILE 57 HD13 0.12 -0.01 -0.25 -0.04 0.88 0.69 1f0zA20 LEU 58 H -0.18 0.20 0.25 -0.55 8.37 8.09 1f0zA20 LEU 58 HA -0.31 0.13 0.99 -0.75 4.35 4.40 1f0zA20 LEU 58 HB2 -0.10 0.15 0.29 -0.04 1.64 1.94 1f0zA20 LEU 58 HB3 -0.45 0.06 0.01 -0.04 1.64 1.21 1f0zA20 LEU 58 HG -0.15 0.03 0.08 -0.04 1.64 1.56 1f0zA20 LEU 58 HD13 -0.08 -0.03 -0.32 -0.04 0.93 0.46 1f0zA20 LEU 58 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 1f0zA20 LEU 59 H -0.49 0.17 0.22 -0.55 8.37 7.72 1f0zA20 LEU 59 HA -0.46 0.27 1.16 -0.75 4.35 4.58 1f0zA20 LEU 59 HB2 -0.54 -0.03 -0.06 -0.04 1.64 0.96 1f0zA20 LEU 59 HB3 -0.30 -0.01 0.10 -0.04 1.64 1.39 1f0zA20 LEU 59 HG -0.10 0.05 -0.27 -0.04 1.64 1.27 1f0zA20 LEU 59 HD13 -0.09 0.02 0.12 -0.04 0.93 0.94 1f0zA20 LEU 59 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1f0zA20 PHE 60 H -0.05 0.67 0.42 -0.55 8.34 8.83 1f0zA20 PHE 60 HA 0.02 0.16 0.88 -0.75 4.62 4.92 1f0zA20 PHE 60 HB2 0.09 -0.12 0.04 -0.04 3.15 3.12 1f0zA20 PHE 60 HB3 0.04 0.07 0.02 -0.04 3.06 3.15 1f0zA20 PHE 60 HD2 0.07 -0.05 -0.42 -0.04 7.28 6.84 1f0zA20 PHE 60 HE2 0.04 0.02 -0.40 -0.04 7.38 7.00 1f0zA20 PHE 60 HZ 0.02 0.00 -0.19 -0.04 7.32 7.11 1f0zA20 GLN 61 H 0.18 0.14 0.15 -0.55 8.47 8.39 1f0zA20 GLN 61 HA 0.09 0.06 0.69 -0.75 4.36 4.45 1f0zA20 GLN 61 HB2 0.07 -0.02 0.09 -0.04 2.15 2.25 1f0zA20 GLN 61 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 1f0zA20 GLN 61 HG2 0.05 0.11 -0.00 -0.04 2.40 2.51 1f0zA20 GLN 61 HG3 0.06 -0.08 0.12 -0.04 2.39 2.44 1f0zA20 GLN 61 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1f0zA20 GLN 61 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1f0zA20 VAL 62 H 0.07 0.04 0.12 -0.55 8.24 7.92 1f0zA20 VAL 62 HA 0.05 0.39 0.26 -0.75 4.13 4.08 1f0zA20 VAL 62 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 1f0zA20 VAL 62 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1f0zA20 VAL 62 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.80 1f0zA20 ILE 63 H 0.02 0.18 0.12 -0.55 8.25 8.02 1f0zA20 ILE 63 HA 0.01 0.20 0.92 -0.75 4.18 4.56 1f0zA20 ILE 63 HB -0.01 -0.05 0.24 -0.04 1.89 2.03 1f0zA20 ILE 63 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.36 1f0zA20 ILE 63 HG13 0.03 0.30 -0.37 -0.04 1.21 1.13 1f0zA20 ILE 63 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.88 1f0zA20 ILE 63 HD13 0.01 -0.05 0.03 -0.04 0.88 0.83 1f0zA20 ALA 64 H 0.01 0.23 -0.01 -0.55 8.40 8.09 1f0zA20 ALA 64 HA 0.00 0.24 0.89 -0.75 4.34 4.72 1f0zA20 ALA 64 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.31 1f0zA20 GLY 65 H 0.00 0.14 0.13 -0.55 8.43 8.16 1f0zA20 GLY 65 HA2 0.00 0.11 0.38 -0.51 4.01 3.99 1f0zA20 GLY 65 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1f0zA20 GLY 66 H 0.01 -0.05 -0.37 -0.55 8.43 7.47 1f0zA20 GLY 66 HA2 0.01 0.19 0.41 -0.51 4.01 4.10 1f0zA20 GLY 66 HA3 0.01 0.00 0.11 -0.51 4.01 3.62