============================================================================= 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 -0.694 3.706 4.637 -99.200 -91.000 HIS 19 0.900 -1.020 -10.017 2.357 -99.200 -91.000 TRP 46 1.040 -3.434 -3.438 -1.989 -99.200 -91.000 TRP6 46 1.020 -4.719 -2.580 -0.154 -99.200 -91.000 HIS 49 0.900 1.467 -2.436 -5.602 -99.200 -91.000 PHE 60 1.000 -7.800 5.286 -3.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0zA2 MET 1 HA -0.01 -0.12 0.25 -0.75 4.52 3.90 1f0zA2 MET 1 HB2 -0.01 -0.11 0.06 -0.04 2.15 2.04 1f0zA2 MET 1 HB3 -0.02 -0.25 -0.33 -0.04 2.03 1.39 1f0zA2 MET 1 HG2 -0.01 -0.24 0.03 -0.04 2.63 2.36 1f0zA2 MET 1 HG3 -0.01 -0.09 -0.06 -0.04 2.56 2.37 1f0zA2 MET 1 HE3 -0.01 0.03 -0.64 -0.04 2.10 1.44 1f0zA2 GLN 2 H -0.01 -0.05 0.24 -0.55 8.47 8.10 1f0zA2 GLN 2 HA -0.01 0.38 0.92 -0.75 4.36 4.89 1f0zA2 GLN 2 HB2 -0.00 0.08 -0.11 -0.04 2.15 2.08 1f0zA2 GLN 2 HB3 -0.00 -0.11 0.07 -0.04 2.02 1.94 1f0zA2 GLN 2 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 1f0zA2 GLN 2 HG3 -0.00 0.26 0.27 -0.04 2.39 2.88 1f0zA2 GLN 2 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 1f0zA2 GLN 2 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1f0zA2 ILE 3 H -0.00 0.47 0.15 -0.55 8.25 8.33 1f0zA2 ILE 3 HA 0.00 0.34 0.63 -0.75 4.18 4.40 1f0zA2 ILE 3 HB -0.00 -0.02 -0.09 -0.04 1.89 1.74 1f0zA2 ILE 3 HG12 0.01 -0.06 -0.46 -0.04 1.49 0.94 1f0zA2 ILE 3 HG13 0.05 -0.02 -0.48 -0.04 1.21 0.72 1f0zA2 ILE 3 HG23 -0.02 0.04 -0.67 -0.04 0.93 0.23 1f0zA2 ILE 3 HD13 -0.05 0.00 -0.32 -0.04 0.88 0.47 1f0zA2 LEU 4 H 0.03 0.49 0.17 -0.55 8.37 8.50 1f0zA2 LEU 4 HA 0.04 0.39 0.87 -0.75 4.35 4.89 1f0zA2 LEU 4 HB2 0.01 0.09 -0.12 -0.04 1.64 1.58 1f0zA2 LEU 4 HB3 0.01 -0.22 0.34 -0.04 1.64 1.74 1f0zA2 LEU 4 HG 0.00 0.04 -0.08 -0.04 1.64 1.56 1f0zA2 LEU 4 HD13 -0.01 -0.10 -0.14 -0.04 0.93 0.64 1f0zA2 LEU 4 HD23 0.02 0.06 -0.63 -0.04 0.89 0.30 1f0zA2 PHE 5 H 0.15 0.97 0.12 -0.55 8.34 9.03 1f0zA2 PHE 5 HA -0.05 0.07 0.85 -0.75 4.62 4.74 1f0zA2 PHE 5 HB2 -0.07 -0.04 -0.16 -0.04 3.15 2.84 1f0zA2 PHE 5 HB3 -0.04 0.11 0.08 -0.04 3.06 3.16 1f0zA2 PHE 5 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.05 1f0zA2 PHE 5 HE2 -0.11 -0.00 -0.10 -0.04 7.38 7.12 1f0zA2 PHE 5 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13 1f0zA2 ASN 6 H -0.23 0.48 0.08 -0.55 8.53 8.32 1f0zA2 ASN 6 HA -0.18 -0.02 0.42 -0.75 4.76 4.22 1f0zA2 ASN 6 HB2 -0.60 -0.08 -0.32 -0.04 2.88 1.84 1f0zA2 ASN 6 HB3 -0.12 0.25 0.27 -0.04 2.79 3.15 1f0zA2 ASN 6 HD21 -0.04 0.05 0.09 -0.04 7.03 7.09 1f0zA2 ASN 6 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.65 1f0zA2 ASP 7 H -0.05 0.16 -0.03 -0.55 8.40 7.92 1f0zA2 ASP 7 HA -0.01 -0.02 0.23 -0.75 4.63 4.07 1f0zA2 ASP 7 HB2 -0.02 0.14 0.13 -0.04 2.71 2.91 1f0zA2 ASP 7 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.72 1f0zA2 GLN 8 H 0.02 -0.03 -1.20 -0.55 8.47 6.72 1f0zA2 GLN 8 HA 0.03 0.13 0.88 -0.75 4.36 4.64 1f0zA2 GLN 8 HB2 0.15 0.15 0.14 -0.04 2.15 2.55 1f0zA2 GLN 8 HB3 0.07 -0.01 0.03 -0.04 2.02 2.08 1f0zA2 GLN 8 HG2 0.02 0.00 -0.46 -0.04 2.40 1.92 1f0zA2 GLN 8 HG3 0.06 0.12 0.08 -0.04 2.39 2.60 1f0zA2 GLN 8 HE21 0.03 -0.00 0.06 -0.04 6.97 7.01 1f0zA2 GLN 8 HE22 0.03 -0.05 0.02 -0.04 7.69 7.65 1f0zA2 ALA 9 H 0.02 0.14 0.13 -0.55 8.40 8.15 1f0zA2 ALA 9 HA 0.02 0.24 0.71 -0.75 4.34 4.56 1f0zA2 ALA 9 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1f0zA2 MET 10 H 0.01 0.59 0.42 -0.55 8.47 8.94 1f0zA2 MET 10 HA -0.01 0.20 0.75 -0.75 4.52 4.70 1f0zA2 MET 10 HB2 0.01 0.00 -0.32 -0.04 2.15 1.80 1f0zA2 MET 10 HB3 -0.02 -0.11 -0.29 -0.04 2.03 1.56 1f0zA2 MET 10 HG2 -0.10 -0.02 -0.15 -0.04 2.63 2.33 1f0zA2 MET 10 HG3 -0.05 -0.08 0.07 -0.04 2.56 2.46 1f0zA2 MET 10 HE3 -0.09 -0.03 -0.14 -0.04 2.10 1.80 1f0zA2 GLN 11 H -0.03 0.27 0.08 -0.55 8.47 8.24 1f0zA2 GLN 11 HA -0.02 0.20 0.71 -0.75 4.36 4.50 1f0zA2 GLN 11 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.14 1f0zA2 GLN 11 HB3 -0.01 0.24 0.20 -0.04 2.02 2.40 1f0zA2 GLN 11 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 1f0zA2 GLN 11 HG3 -0.01 0.13 -0.92 -0.04 2.39 1.56 1f0zA2 GLN 11 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1f0zA2 GLN 11 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1f0zA2 CYS 12 H -0.02 0.14 -0.24 -0.55 8.50 7.83 1f0zA2 CYS 12 HA -0.03 0.19 0.53 -0.75 4.58 4.51 1f0zA2 CYS 12 HB2 -0.05 -0.08 0.10 -0.04 2.97 2.89 1f0zA2 CYS 12 HB3 -0.06 0.12 -0.31 -0.04 2.97 2.68 1f0zA2 ALA 13 H -0.03 0.15 0.05 -0.55 8.40 8.02 1f0zA2 ALA 13 HA -0.01 0.16 0.73 -0.75 4.34 4.47 1f0zA2 ALA 13 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1f0zA2 ALA 14 H -0.01 0.26 0.18 -0.55 8.40 8.28 1f0zA2 ALA 14 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1f0zA2 ALA 14 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1f0zA2 GLY 15 H 0.00 0.52 0.30 -0.55 8.43 8.71 1f0zA2 GLY 15 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1f0zA2 GLY 15 HA3 0.01 0.11 0.59 -0.51 4.01 4.21 1f0zA2 GLN 16 H -0.01 0.31 -0.25 -0.55 8.47 7.97 1f0zA2 GLN 16 HA 0.01 0.08 0.65 -0.75 4.36 4.34 1f0zA2 GLN 16 HB2 -0.00 -0.05 -0.01 -0.04 2.15 2.04 1f0zA2 GLN 16 HB3 -0.01 0.19 -0.04 -0.04 2.02 2.12 1f0zA2 GLN 16 HG2 -0.04 -0.05 0.11 -0.04 2.40 2.38 1f0zA2 GLN 16 HG3 -0.03 0.09 -0.42 -0.04 2.39 1.99 1f0zA2 GLN 16 HE21 -0.01 0.02 -0.22 -0.04 6.97 6.72 1f0zA2 GLN 16 HE22 -0.03 -0.06 0.04 -0.04 7.69 7.59 1f0zA2 THR 17 H 0.03 0.18 0.05 -0.55 8.28 7.99 1f0zA2 THR 17 HA 0.01 0.29 0.04 -0.75 4.39 3.97 1f0zA2 THR 17 HB 0.13 -0.09 -0.22 -0.04 4.32 4.10 1f0zA2 THR 17 HG23 0.06 0.09 -0.19 -0.04 1.22 1.14 1f0zA2 VAL 18 H -0.00 0.37 0.28 -0.55 8.24 8.34 1f0zA2 VAL 18 HA -0.26 0.10 0.54 -0.75 4.13 3.75 1f0zA2 VAL 18 HB 0.14 -0.19 0.48 -0.04 2.12 2.50 1f0zA2 VAL 18 HG13 -1.05 0.00 -0.01 -0.04 0.97 -0.12 1f0zA2 VAL 18 HG23 -0.54 0.08 0.11 -0.04 0.95 0.56 1f0zA2 HIS 19 H 0.28 0.75 0.02 -0.55 8.41 8.91 1f0zA2 HIS 19 HA 0.15 0.05 0.24 -0.75 4.63 4.31 1f0zA2 HIS 19 HB2 0.20 -0.09 -0.46 -0.04 3.26 2.87 1f0zA2 HIS 19 HB3 0.09 0.06 -0.06 -0.04 3.20 3.25 1f0zA2 HIS 19 HD2 0.04 0.03 -0.20 -0.04 6.97 6.80 1f0zA2 HIS 19 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 1f0zA2 GLU 20 H 0.12 -0.06 -1.25 -0.55 8.60 6.86 1f0zA2 GLU 20 HA 0.09 0.10 0.42 -0.75 4.29 4.15 1f0zA2 GLU 20 HB2 0.03 0.01 -0.28 -0.04 2.09 1.81 1f0zA2 GLU 20 HB3 0.02 0.04 -0.10 -0.04 1.99 1.90 1f0zA2 GLU 20 HG2 0.07 -0.03 -0.14 -0.04 2.34 2.21 1f0zA2 GLU 20 HG3 0.03 -0.08 0.04 -0.04 2.34 2.29 1f0zA2 LEU 21 H -0.05 0.16 -0.07 -0.55 8.37 7.86 1f0zA2 LEU 21 HA -0.08 0.03 0.51 -0.75 4.35 4.05 1f0zA2 LEU 21 HB2 -0.11 0.14 0.08 -0.04 1.64 1.71 1f0zA2 LEU 21 HB3 -0.18 -0.17 0.29 -0.04 1.64 1.55 1f0zA2 LEU 21 HG -0.18 0.01 -0.32 -0.04 1.64 1.11 1f0zA2 LEU 21 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.65 1f0zA2 LEU 21 HD23 -0.09 -0.02 -0.16 -0.04 0.89 0.58 1f0zA2 LEU 22 H -0.16 0.44 0.14 -0.55 8.37 8.25 1f0zA2 LEU 22 HA -0.23 -0.00 0.32 -0.75 4.35 3.69 1f0zA2 LEU 22 HB2 -0.09 -0.02 -0.01 -0.04 1.64 1.49 1f0zA2 LEU 22 HB3 -0.07 0.38 0.10 -0.04 1.64 2.01 1f0zA2 LEU 22 HG -0.33 -0.13 0.03 -0.04 1.64 1.16 1f0zA2 LEU 22 HD13 -0.35 -0.00 -0.06 -0.04 0.93 0.48 1f0zA2 LEU 22 HD23 -0.08 0.03 0.01 -0.04 0.89 0.81 1f0zA2 GLU 23 H -0.06 0.31 -0.44 -0.55 8.60 7.86 1f0zA2 GLU 23 HA -0.05 -0.05 0.27 -0.75 4.29 3.70 1f0zA2 GLU 23 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 1f0zA2 GLU 23 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1f0zA2 GLU 23 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.28 1f0zA2 GLU 23 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 1f0zA2 GLN 24 H -0.05 0.37 -0.39 -0.55 8.47 7.86 1f0zA2 GLN 24 HA -0.04 -0.02 0.42 -0.75 4.36 3.97 1f0zA2 GLN 24 HB2 -0.03 0.07 0.22 -0.04 2.15 2.37 1f0zA2 GLN 24 HB3 -0.07 0.05 0.25 -0.04 2.02 2.21 1f0zA2 GLN 24 HG2 -0.04 -0.23 0.06 -0.04 2.40 2.15 1f0zA2 GLN 24 HG3 -0.06 0.05 -0.08 -0.04 2.39 2.27 1f0zA2 GLN 24 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 1f0zA2 GLN 24 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1f0zA2 LEU 25 H -0.13 0.80 -0.19 -0.55 8.37 8.30 1f0zA2 LEU 25 HA -0.16 0.00 0.42 -0.75 4.35 3.85 1f0zA2 LEU 25 HB2 -0.28 0.06 0.10 -0.04 1.64 1.48 1f0zA2 LEU 25 HB3 -0.44 -0.07 -0.05 -0.04 1.64 1.04 1f0zA2 LEU 25 HG -0.22 0.04 -0.50 -0.04 1.64 0.92 1f0zA2 LEU 25 HD13 -0.60 -0.04 -0.18 -0.04 0.93 0.07 1f0zA2 LEU 25 HD23 -0.17 -0.02 -0.20 -0.04 0.89 0.46 1f0zA2 ASP 26 H -0.10 0.37 -0.44 -0.55 8.40 7.69 1f0zA2 ASP 26 HA -0.05 0.01 0.26 -0.75 4.63 4.09 1f0zA2 ASP 26 HB2 -0.06 0.03 -0.40 -0.04 2.71 2.24 1f0zA2 ASP 26 HB3 -0.07 0.19 0.46 -0.04 2.70 3.23 1f0zA2 GLN 27 H -0.11 0.63 -0.11 -0.55 8.47 8.33 1f0zA2 GLN 27 HA -0.02 0.11 0.76 -0.75 4.36 4.45 1f0zA2 GLN 27 HB2 -0.09 -0.06 -0.02 -0.04 2.15 1.94 1f0zA2 GLN 27 HB3 -0.01 -0.01 -0.09 -0.04 2.02 1.87 1f0zA2 GLN 27 HG2 -0.16 0.14 -1.10 -0.04 2.40 1.24 1f0zA2 GLN 27 HG3 -0.34 -0.06 -0.28 -0.04 2.39 1.66 1f0zA2 GLN 27 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 1f0zA2 GLN 27 HE22 -0.03 0.02 -0.13 -0.04 7.69 7.51 1f0zA2 ARG 28 H 0.02 0.15 -0.08 -0.55 8.46 8.00 1f0zA2 ARG 28 HA 0.03 0.12 0.49 -0.75 4.34 4.23 1f0zA2 ARG 28 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 1f0zA2 ARG 28 HB3 0.04 -0.10 0.11 -0.04 1.80 1.81 1f0zA2 ARG 28 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1f0zA2 ARG 28 HG3 -0.03 0.04 -0.12 -0.04 1.67 1.51 1f0zA2 ARG 28 HD2 -0.02 0.06 -0.19 -0.04 3.22 3.03 1f0zA2 ARG 28 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 1f0zA2 GLN 29 H 0.08 0.13 -0.03 -0.55 8.47 8.10 1f0zA2 GLN 29 HA 0.17 0.14 0.28 -0.75 4.36 4.20 1f0zA2 GLN 29 HB2 0.15 -0.28 0.07 -0.04 2.15 2.05 1f0zA2 GLN 29 HB3 0.52 0.30 0.25 -0.04 2.02 3.04 1f0zA2 GLN 29 HG2 0.33 0.20 -0.44 -0.04 2.40 2.45 1f0zA2 GLN 29 HG3 0.11 -0.15 -0.28 -0.04 2.39 2.03 1f0zA2 GLN 29 HE21 0.03 0.05 -0.07 -0.04 6.97 6.93 1f0zA2 GLN 29 HE22 -0.08 0.03 -0.05 -0.04 7.69 7.56 1f0zA2 ALA 30 H 0.05 0.16 0.07 -0.55 8.40 8.13 1f0zA2 ALA 30 HA 0.01 0.02 0.33 -0.75 4.34 3.95 1f0zA2 ALA 30 HB3 0.03 -0.01 -0.14 -0.04 1.41 1.25 1f0zA2 GLY 31 H 0.04 -0.20 -0.80 -0.55 8.43 6.93 1f0zA2 GLY 31 HA2 -0.02 -0.08 0.35 -0.51 4.01 3.75 1f0zA2 GLY 31 HA3 0.02 0.13 0.80 -0.51 4.01 4.45 1f0zA2 ALA 32 H -0.00 0.01 0.18 -0.55 8.40 8.03 1f0zA2 ALA 32 HA 0.16 0.28 0.98 -0.75 4.34 5.01 1f0zA2 ALA 32 HB3 0.37 -0.03 0.04 -0.04 1.41 1.74 1f0zA2 ALA 33 H 0.33 0.49 0.34 -0.55 8.40 9.01 1f0zA2 ALA 33 HA 0.28 0.08 0.88 -0.75 4.34 4.83 1f0zA2 ALA 33 HB3 -0.07 0.00 -0.08 -0.04 1.41 1.23 1f0zA2 LEU 34 H 0.37 0.32 0.27 -0.55 8.37 8.78 1f0zA2 LEU 34 HA 0.45 0.25 0.87 -0.75 4.35 5.16 1f0zA2 LEU 34 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 1f0zA2 LEU 34 HB3 0.07 -0.12 -0.14 -0.04 1.64 1.42 1f0zA2 LEU 34 HG 0.01 -0.16 -0.11 -0.04 1.64 1.34 1f0zA2 LEU 34 HD13 -0.37 -0.00 -0.06 -0.04 0.93 0.45 1f0zA2 LEU 34 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.81 1f0zA2 ALA 35 H 0.32 0.27 0.29 -0.55 8.40 8.73 1f0zA2 ALA 35 HA 0.06 0.29 0.81 -0.75 4.34 4.74 1f0zA2 ALA 35 HB3 0.34 0.01 -0.16 -0.04 1.41 1.55 1f0zA2 ILE 36 H 0.11 0.62 0.21 -0.55 8.25 8.64 1f0zA2 ILE 36 HA 0.06 0.33 1.03 -0.75 4.18 4.84 1f0zA2 ILE 36 HB 0.23 0.01 0.21 -0.04 1.89 2.30 1f0zA2 ILE 36 HG12 0.00 0.08 0.10 -0.04 1.49 1.63 1f0zA2 ILE 36 HG13 0.11 -0.11 -0.11 -0.04 1.21 1.06 1f0zA2 ILE 36 HG23 0.09 -0.02 0.09 -0.04 0.93 1.05 1f0zA2 ILE 36 HD13 -0.20 -0.01 -0.02 -0.04 0.88 0.61 1f0zA2 ASN 37 H 0.04 0.22 0.12 -0.55 8.53 8.37 1f0zA2 ASN 37 HA 0.03 0.05 0.34 -0.75 4.76 4.43 1f0zA2 ASN 37 HB2 0.05 0.15 -0.49 -0.04 2.88 2.56 1f0zA2 ASN 37 HB3 0.03 0.03 0.20 -0.04 2.79 3.01 1f0zA2 ASN 37 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1f0zA2 ASN 37 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1f0zA2 GLN 38 H 0.06 -0.01 -0.96 -0.55 8.47 7.00 1f0zA2 GLN 38 HA 0.06 -0.03 0.09 -0.75 4.36 3.72 1f0zA2 GLN 38 HB2 0.04 -0.06 0.07 -0.04 2.15 2.16 1f0zA2 GLN 38 HB3 0.03 -0.03 -0.49 -0.04 2.02 1.48 1f0zA2 GLN 38 HG2 0.03 0.05 -0.11 -0.04 2.40 2.33 1f0zA2 GLN 38 HG3 0.02 -0.12 -0.02 -0.04 2.39 2.24 1f0zA2 GLN 38 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1f0zA2 GLN 38 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1f0zA2 GLN 39 H 0.05 0.72 -0.33 -0.55 8.47 8.35 1f0zA2 GLN 39 HA 0.02 0.15 0.77 -0.75 4.36 4.54 1f0zA2 GLN 39 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.06 1f0zA2 GLN 39 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1f0zA2 GLN 39 HG2 0.03 0.13 0.12 -0.04 2.40 2.65 1f0zA2 GLN 39 HG3 0.06 -0.30 0.40 -0.04 2.39 2.51 1f0zA2 GLN 39 HE21 -0.22 -0.02 -0.04 -0.04 6.97 6.66 1f0zA2 GLN 39 HE22 -0.06 0.04 -0.06 -0.04 7.69 7.57 1f0zA2 ILE 40 H 0.00 0.24 0.10 -0.55 8.25 8.04 1f0zA2 ILE 40 HA -0.08 0.11 0.68 -0.75 4.18 4.14 1f0zA2 ILE 40 HB -0.05 0.00 0.17 -0.04 1.89 1.98 1f0zA2 ILE 40 HG12 -0.23 0.00 -0.10 -0.04 1.49 1.12 1f0zA2 ILE 40 HG13 -0.21 -0.04 -0.20 -0.04 1.21 0.71 1f0zA2 ILE 40 HG23 -0.24 -0.01 -0.16 -0.04 0.93 0.49 1f0zA2 ILE 40 HD13 0.13 0.01 -0.06 -0.04 0.88 0.91 1f0zA2 VAL 41 H 0.09 0.36 0.45 -0.55 8.24 8.60 1f0zA2 VAL 41 HA 0.02 0.15 0.69 -0.75 4.13 4.24 1f0zA2 VAL 41 HB 0.51 -0.06 0.07 -0.04 2.12 2.60 1f0zA2 VAL 41 HG13 0.27 0.00 -0.17 -0.04 0.97 1.03 1f0zA2 VAL 41 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.78 1f0zA2 PRO 42 HA -0.16 0.12 0.61 -0.51 4.44 4.50 1f0zA2 PRO 42 HB2 -0.15 -0.06 0.06 -0.04 2.28 2.09 1f0zA2 PRO 42 HB3 -0.10 0.12 0.11 -0.04 2.02 2.10 1f0zA2 PRO 42 HG2 -0.06 -0.08 0.16 -0.04 2.03 2.01 1f0zA2 PRO 42 HG3 -0.05 0.13 0.11 -0.04 2.03 2.18 1f0zA2 PRO 42 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1f0zA2 PRO 42 HD3 -0.02 0.29 0.27 -0.04 3.65 4.14 1f0zA2 ARG 43 H -0.55 0.26 0.28 -0.55 8.46 7.89 1f0zA2 ARG 43 HA -3.85 0.06 0.38 -0.75 4.34 0.18 1f0zA2 ARG 43 HB2 -0.79 0.00 0.04 -0.04 1.90 1.11 1f0zA2 ARG 43 HB3 -1.11 0.32 0.28 -0.04 1.80 1.25 1f0zA2 ARG 43 HG2 -0.36 0.14 0.11 -0.04 1.67 1.52 1f0zA2 ARG 43 HG3 -0.40 -0.25 -0.03 -0.04 1.67 0.95 1f0zA2 ARG 43 HD2 -0.24 -0.09 0.04 -0.04 3.22 2.89 1f0zA2 ARG 43 HD3 -0.28 0.04 0.00 -0.04 3.22 2.94 1f0zA2 GLU 44 H -0.36 0.09 -0.23 -0.55 8.60 7.56 1f0zA2 GLU 44 HA -0.09 0.04 0.37 -0.75 4.29 3.85 1f0zA2 GLU 44 HB2 -0.12 0.02 0.11 -0.04 2.09 2.06 1f0zA2 GLU 44 HB3 -0.12 -0.01 0.08 -0.04 1.99 1.90 1f0zA2 GLU 44 HG2 -0.02 -0.01 -0.20 -0.04 2.34 2.07 1f0zA2 GLU 44 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1f0zA2 GLN 45 H -0.09 0.56 -0.08 -0.55 8.47 8.31 1f0zA2 GLN 45 HA 0.08 0.03 0.39 -0.75 4.36 4.11 1f0zA2 GLN 45 HB2 0.11 0.19 0.08 -0.04 2.15 2.49 1f0zA2 GLN 45 HB3 0.13 -0.03 -0.03 -0.04 2.02 2.05 1f0zA2 GLN 45 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 1f0zA2 GLN 45 HG3 -0.01 0.03 0.09 -0.04 2.39 2.46 1f0zA2 GLN 45 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1f0zA2 GLN 45 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 1f0zA2 TRP 46 H 0.20 0.68 -0.35 -0.55 7.97 7.94 1f0zA2 TRP 46 HA 0.13 0.00 0.43 -0.75 4.62 4.43 1f0zA2 TRP 46 HB2 0.10 0.27 0.14 -0.04 3.23 3.70 1f0zA2 TRP 46 HB3 0.08 -0.19 0.05 -0.04 3.23 3.12 1f0zA2 TRP 46 HD1 0.19 -0.10 -0.17 -0.04 7.22 7.10 1f0zA2 TRP 46 HE1 0.06 0.11 -0.16 -0.04 10.20 10.17 1f0zA2 TRP 46 HE3 0.01 -0.01 -0.05 -0.04 7.59 7.50 1f0zA2 TRP 46 HZ2 0.01 -0.24 -0.06 -0.04 7.44 7.11 1f0zA2 TRP 46 HZ3 0.04 0.13 -0.02 -0.04 7.13 7.23 1f0zA2 TRP 46 HH2 0.06 -0.06 -0.46 -0.04 7.19 6.68 1f0zA2 ALA 47 H 0.27 0.56 -0.54 -0.55 8.40 8.15 1f0zA2 ALA 47 HA 0.14 -0.04 0.56 -0.75 4.34 4.25 1f0zA2 ALA 47 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 1f0zA2 GLN 48 H 0.17 0.69 0.00 -0.55 8.47 8.78 1f0zA2 GLN 48 HA 0.06 0.19 0.89 -0.75 4.36 4.75 1f0zA2 GLN 48 HB2 0.07 -0.01 0.09 -0.04 2.15 2.26 1f0zA2 GLN 48 HB3 0.04 -0.00 0.17 -0.04 2.02 2.19 1f0zA2 GLN 48 HG2 0.02 0.08 -0.15 -0.04 2.40 2.31 1f0zA2 GLN 48 HG3 0.04 -0.09 -0.22 -0.04 2.39 2.08 1f0zA2 GLN 48 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1f0zA2 GLN 48 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1f0zA2 HIS 49 H 0.26 0.20 -0.17 -0.55 8.41 8.15 1f0zA2 HIS 49 HA 0.07 0.16 0.58 -0.75 4.63 4.68 1f0zA2 HIS 49 HB2 0.20 -0.02 -0.30 -0.04 3.26 3.09 1f0zA2 HIS 49 HB3 0.17 -0.24 0.16 -0.04 3.20 3.25 1f0zA2 HIS 49 HD2 0.22 -0.06 -0.08 -0.04 6.97 7.01 1f0zA2 HIS 49 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 1f0zA2 ILE 50 H 0.14 0.34 -0.20 -0.55 8.25 7.98 1f0zA2 ILE 50 HA 0.06 -0.07 -0.14 -0.75 4.18 3.27 1f0zA2 ILE 50 HB 0.08 -0.02 0.04 -0.04 1.89 1.94 1f0zA2 ILE 50 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 1f0zA2 ILE 50 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 1f0zA2 ILE 50 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.67 1f0zA2 ILE 50 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1f0zA2 VAL 51 H -0.01 0.52 -0.35 -0.55 8.24 7.84 1f0zA2 VAL 51 HA -0.02 0.04 0.60 -0.75 4.13 4.00 1f0zA2 VAL 51 HB -0.06 0.06 0.13 -0.04 2.12 2.22 1f0zA2 VAL 51 HG13 -0.08 -0.05 -0.04 -0.04 0.97 0.76 1f0zA2 VAL 51 HG23 -0.20 -0.02 -0.11 -0.04 0.95 0.58 1f0zA2 GLN 52 H 0.02 0.11 0.13 -0.55 8.47 8.19 1f0zA2 GLN 52 HA 0.02 0.07 0.64 -0.75 4.36 4.34 1f0zA2 GLN 52 HB2 0.03 -0.05 -0.01 -0.04 2.15 2.07 1f0zA2 GLN 52 HB3 0.02 0.11 -0.10 -0.04 2.02 2.01 1f0zA2 GLN 52 HG2 0.05 0.02 -0.10 -0.04 2.40 2.33 1f0zA2 GLN 52 HG3 0.03 0.03 -0.04 -0.04 2.39 2.37 1f0zA2 GLN 52 HE21 0.04 0.06 -0.20 -0.04 6.97 6.83 1f0zA2 GLN 52 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 1f0zA2 ASP 53 H 0.01 0.15 0.16 -0.55 8.40 8.17 1f0zA2 ASP 53 HA -0.00 -0.09 0.51 -0.75 4.63 4.29 1f0zA2 ASP 53 HB2 -0.00 0.05 0.20 -0.04 2.71 2.92 1f0zA2 ASP 53 HB3 0.00 -0.02 0.26 -0.04 2.70 2.90 1f0zA2 GLY 54 H -0.00 0.33 0.61 -0.55 8.43 8.81 1f0zA2 GLY 54 HA2 0.00 -0.06 0.23 -0.51 4.01 3.67 1f0zA2 GLY 54 HA3 0.01 0.09 0.80 -0.51 4.01 4.40 1f0zA2 ASP 55 H -0.00 0.25 0.37 -0.55 8.40 8.47 1f0zA2 ASP 55 HA 0.01 -0.08 0.39 -0.75 4.63 4.20 1f0zA2 ASP 55 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.77 1f0zA2 ASP 55 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.70 1f0zA2 GLN 56 H 0.02 0.11 0.28 -0.55 8.47 8.34 1f0zA2 GLN 56 HA 0.02 0.16 1.08 -0.75 4.36 4.86 1f0zA2 GLN 56 HB2 0.02 0.17 0.08 -0.04 2.15 2.38 1f0zA2 GLN 56 HB3 0.03 -0.12 0.27 -0.04 2.02 2.16 1f0zA2 GLN 56 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 1f0zA2 GLN 56 HG3 0.02 0.07 -0.17 -0.04 2.39 2.27 1f0zA2 GLN 56 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 1f0zA2 GLN 56 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1f0zA2 ILE 57 H 0.00 0.53 0.45 -0.55 8.25 8.68 1f0zA2 ILE 57 HA 0.01 0.13 0.95 -0.75 4.18 4.51 1f0zA2 ILE 57 HB 0.01 0.17 0.28 -0.04 1.89 2.30 1f0zA2 ILE 57 HG12 -0.07 -0.01 -0.12 -0.04 1.49 1.26 1f0zA2 ILE 57 HG13 -0.00 -0.10 -0.76 -0.04 1.21 0.30 1f0zA2 ILE 57 HG23 -0.16 -0.06 -0.15 -0.04 0.93 0.52 1f0zA2 ILE 57 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.73 1f0zA2 LEU 58 H 0.06 0.13 0.26 -0.55 8.37 8.27 1f0zA2 LEU 58 HA -0.06 0.13 0.98 -0.75 4.35 4.65 1f0zA2 LEU 58 HB2 0.30 -0.08 0.33 -0.04 1.64 2.15 1f0zA2 LEU 58 HB3 0.22 0.09 0.03 -0.04 1.64 1.94 1f0zA2 LEU 58 HG -0.01 0.03 0.04 -0.04 1.64 1.66 1f0zA2 LEU 58 HD13 0.06 -0.07 -0.24 -0.04 0.93 0.63 1f0zA2 LEU 58 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1f0zA2 LEU 59 H -0.16 0.18 0.22 -0.55 8.37 8.06 1f0zA2 LEU 59 HA 0.13 0.25 1.13 -0.75 4.35 5.11 1f0zA2 LEU 59 HB2 -0.37 -0.07 -0.01 -0.04 1.64 1.15 1f0zA2 LEU 59 HB3 -0.14 0.02 0.07 -0.04 1.64 1.54 1f0zA2 LEU 59 HG -0.19 -0.01 0.00 -0.04 1.64 1.41 1f0zA2 LEU 59 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.74 1f0zA2 LEU 59 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.95 1f0zA2 PHE 60 H 0.44 0.68 0.45 -0.55 8.34 9.35 1f0zA2 PHE 60 HA 0.02 0.15 0.90 -0.75 4.62 4.94 1f0zA2 PHE 60 HB2 0.10 -0.11 0.02 -0.04 3.15 3.12 1f0zA2 PHE 60 HB3 0.05 0.05 -0.08 -0.04 3.06 3.03 1f0zA2 PHE 60 HD2 0.04 0.07 -0.32 -0.04 7.28 7.03 1f0zA2 PHE 60 HE2 0.02 -0.10 -0.20 -0.04 7.38 7.06 1f0zA2 PHE 60 HZ 0.02 -0.00 -0.18 -0.04 7.32 7.12 1f0zA2 GLN 61 H 0.08 0.17 0.16 -0.55 8.47 8.33 1f0zA2 GLN 61 HA 0.09 0.20 0.92 -0.75 4.36 4.81 1f0zA2 GLN 61 HB2 0.03 -0.02 0.15 -0.04 2.15 2.28 1f0zA2 GLN 61 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1f0zA2 GLN 61 HG2 0.03 0.06 -0.11 -0.04 2.40 2.34 1f0zA2 GLN 61 HG3 0.01 -0.07 -0.09 -0.04 2.39 2.19 1f0zA2 GLN 61 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1f0zA2 GLN 61 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1f0zA2 VAL 62 H 0.07 0.48 0.17 -0.55 8.24 8.41 1f0zA2 VAL 62 HA 0.04 0.00 0.42 -0.75 4.13 3.84 1f0zA2 VAL 62 HB 0.08 0.18 -0.56 -0.04 2.12 1.78 1f0zA2 VAL 62 HG13 0.03 -0.03 -0.33 -0.04 0.97 0.59 1f0zA2 VAL 62 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1f0zA2 ILE 63 H 0.02 0.16 0.05 -0.55 8.25 7.93 1f0zA2 ILE 63 HA 0.01 0.20 1.02 -0.75 4.18 4.65 1f0zA2 ILE 63 HB 0.01 -0.07 0.20 -0.04 1.89 1.99 1f0zA2 ILE 63 HG12 0.02 -0.05 0.01 -0.04 1.49 1.42 1f0zA2 ILE 63 HG13 0.02 0.22 0.08 -0.04 1.21 1.48 1f0zA2 ILE 63 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1f0zA2 ILE 63 HD13 0.03 0.07 -0.28 -0.04 0.88 0.67 1f0zA2 ALA 64 H -0.02 0.24 -0.03 -0.55 8.40 8.04 1f0zA2 ALA 64 HA -0.01 0.17 0.99 -0.75 4.34 4.73 1f0zA2 ALA 64 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1f0zA2 GLY 65 H -0.01 0.18 0.09 -0.55 8.43 8.14 1f0zA2 GLY 65 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1f0zA2 GLY 65 HA3 -0.02 0.19 0.82 -0.51 4.01 4.49 1f0zA2 GLY 66 H -0.01 0.08 -0.23 -0.55 8.43 7.73 1f0zA2 GLY 66 HA2 -0.00 0.05 0.12 -0.51 4.01 3.66 1f0zA2 GLY 66 HA3 -0.00 0.22 0.54 -0.51 4.01 4.25