============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 1 0.840 73.292 23.901 9.511 -99.200 -91.000 HIS 5 0.900 76.809 13.934 19.332 -99.200 -91.000 HIS 7 0.900 80.339 15.690 24.247 -99.200 -91.000 TRP 10 1.040 75.996 19.730 35.979 -99.200 -91.000 TRP6 10 1.020 76.945 21.388 34.585 -99.200 -91.000 PHE 28 1.000 70.703 7.419 27.679 -99.200 -91.000 HIS 30 0.900 78.957 2.930 22.650 -99.200 -91.000 TRP 32 1.040 81.930 3.329 18.848 -99.200 -91.000 TRP6 32 1.020 81.320 1.093 19.349 -99.200 -91.000 TYR 44 0.840 70.991 15.487 9.536 -99.200 -91.000 PHE 53 1.000 56.406 17.751 17.924 -99.200 -91.000 TYR 57 0.840 69.958 17.751 24.334 -99.200 -91.000 PHE 67 1.000 72.155 9.633 33.063 -99.200 -91.000 TYR 71 0.840 67.118 6.137 32.944 -99.200 -91.000 TYR 74 0.840 72.732 -3.213 31.219 -99.200 -91.000 PHE 81 1.000 60.750 8.600 22.842 -99.200 -91.000 PHE 82 1.000 64.610 10.662 30.143 -99.200 -91.000 PHE 83 1.000 56.359 17.587 28.541 -99.200 -91.000 HIS 87 0.900 61.516 6.125 31.443 -99.200 -91.000 TRP 102 1.040 62.686 -1.273 16.806 -99.200 -91.000 TRP6 102 1.020 61.356 -1.027 18.750 -99.200 -91.000 TYR 118 0.840 54.167 18.614 23.033 -99.200 -91.000 TYR 134 0.840 56.745 -0.103 16.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1syxC1 TYR 3 HA 0.06 -0.05 0.16 -0.75 4.56 3.98 1syxC1 TYR 3 HB2 0.12 -0.02 -0.02 -0.04 3.06 3.10 1syxC1 TYR 3 HB3 0.07 0.01 0.00 -0.04 2.98 3.02 1syxC1 TYR 3 HD2 0.04 0.00 0.04 -0.04 7.15 7.18 1syxC1 TYR 3 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1syxC1 MET 4 H 0.24 0.22 0.13 -0.55 8.47 8.51 1syxC1 MET 4 HA 0.15 0.11 0.78 -0.75 4.52 4.81 1syxC1 MET 4 HB2 0.06 -0.02 0.06 -0.04 2.15 2.21 1syxC1 MET 4 HB3 0.07 0.00 -0.28 -0.04 2.03 1.78 1syxC1 MET 4 HG2 0.09 -0.06 -0.11 -0.04 2.63 2.51 1syxC1 MET 4 HG3 0.14 0.25 -0.29 -0.04 2.56 2.62 1syxC1 MET 4 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 1syxC1 LEU 5 H 0.13 0.08 0.11 -0.55 8.37 8.14 1syxC1 LEU 5 HA 0.02 0.15 0.60 -0.75 4.35 4.37 1syxC1 LEU 5 HB2 -0.01 -0.09 0.07 -0.04 1.64 1.56 1syxC1 LEU 5 HB3 -0.12 0.13 -0.02 -0.04 1.64 1.60 1syxC1 LEU 5 HG 0.17 -0.05 -0.01 -0.04 1.64 1.72 1syxC1 LEU 5 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.74 1syxC1 LEU 5 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 1syxC1 PRO 6 HA 0.13 0.04 0.60 -0.51 4.44 4.70 1syxC1 PRO 6 HB2 0.15 -0.00 -0.02 -0.04 2.28 2.37 1syxC1 PRO 6 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 1syxC1 PRO 6 HG2 -0.44 0.21 0.22 -0.04 2.03 1.98 1syxC1 PRO 6 HG3 -0.26 0.00 0.13 -0.04 2.03 1.86 1syxC1 PRO 6 HD2 -0.16 0.15 0.34 -0.04 3.68 3.97 1syxC1 PRO 6 HD3 -0.08 0.15 0.29 -0.04 3.65 3.97 1syxC1 HIS 7 H 0.21 0.18 0.25 -0.55 8.41 8.50 1syxC1 HIS 7 HA -0.06 0.20 1.04 -0.75 4.63 5.06 1syxC1 HIS 7 HB2 -0.08 -0.04 0.06 -0.04 3.26 3.17 1syxC1 HIS 7 HB3 -0.28 0.00 0.04 -0.04 3.20 2.92 1syxC1 HIS 7 HD2 -0.01 -0.08 -0.10 -0.04 6.97 6.73 1syxC1 HIS 7 HE1 0.01 0.00 -0.06 -0.04 7.75 7.66 1syxC1 LEU 8 H -0.16 0.57 0.28 -0.55 8.37 8.51 1syxC1 LEU 8 HA -0.20 0.14 0.87 -0.75 4.35 4.41 1syxC1 LEU 8 HB2 -0.17 0.02 -0.02 -0.04 1.64 1.42 1syxC1 LEU 8 HB3 -0.17 -0.13 -0.12 -0.04 1.64 1.18 1syxC1 LEU 8 HG -0.25 -0.01 -0.33 -0.04 1.64 1.01 1syxC1 LEU 8 HD13 -0.65 0.01 -0.21 -0.04 0.93 0.04 1syxC1 LEU 8 HD23 -0.38 0.06 -0.14 -0.04 0.89 0.39 1syxC1 HIS 9 H 0.02 0.11 0.15 -0.55 8.41 8.14 1syxC1 HIS 9 HA 0.08 0.19 0.61 -0.75 4.63 4.75 1syxC1 HIS 9 HB2 0.07 0.01 0.05 -0.04 3.26 3.35 1syxC1 HIS 9 HB3 0.07 0.04 0.12 -0.04 3.20 3.38 1syxC1 HIS 9 HD2 0.06 0.04 -0.03 -0.04 6.97 6.99 1syxC1 HIS 9 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.61 1syxC1 ASN 10 H 0.11 0.11 0.07 -0.55 8.53 8.28 1syxC1 ASN 10 HA 0.13 0.24 0.35 -0.75 4.76 4.72 1syxC1 ASN 10 HB2 0.14 -0.05 0.21 -0.04 2.88 3.14 1syxC1 ASN 10 HB3 0.14 0.29 0.09 -0.04 2.79 3.26 1syxC1 ASN 10 HD21 0.32 0.05 -0.04 -0.04 7.03 7.32 1syxC1 ASN 10 HD22 0.17 0.14 -0.08 -0.04 7.74 7.93 1syxC1 GLY 11 H 0.10 0.27 0.16 -0.55 8.43 8.42 1syxC1 GLY 11 HA2 0.19 0.08 0.32 -0.51 4.01 4.09 1syxC1 GLY 11 HA3 0.02 0.13 0.33 -0.51 4.01 3.99 1syxC1 TRP 12 H 0.30 0.09 -0.19 -0.55 7.97 7.62 1syxC1 TRP 12 HA 0.02 0.14 0.41 -0.75 4.62 4.43 1syxC1 TRP 12 HB2 -0.00 0.05 0.07 -0.04 3.23 3.30 1syxC1 TRP 12 HB3 0.01 -0.05 0.05 -0.04 3.23 3.20 1syxC1 TRP 12 HD1 -0.00 0.02 0.01 -0.04 7.22 7.20 1syxC1 TRP 12 HE1 -0.01 0.05 -0.03 -0.04 10.20 10.17 1syxC1 TRP 12 HE3 0.01 -0.09 -0.09 -0.04 7.59 7.38 1syxC1 TRP 12 HZ2 -0.00 0.04 -0.04 -0.04 7.44 7.40 1syxC1 TRP 12 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 1syxC1 TRP 12 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 1syxC1 GLN 13 H 0.16 0.05 -0.22 -0.55 8.47 7.91 1syxC1 GLN 13 HA -0.50 0.12 0.40 -0.75 4.36 3.63 1syxC1 GLN 13 HB2 0.01 -0.09 0.16 -0.04 2.15 2.19 1syxC1 GLN 13 HB3 -0.15 0.06 0.02 -0.04 2.02 1.91 1syxC1 GLN 13 HG2 -0.10 0.11 0.04 -0.04 2.40 2.41 1syxC1 GLN 13 HG3 0.20 -0.03 0.02 -0.04 2.39 2.54 1syxC1 GLN 13 HE21 0.20 0.06 0.01 -0.04 6.97 7.19 1syxC1 GLN 13 HE22 0.24 0.04 -0.00 -0.04 7.69 7.93 1syxC1 VAL 14 H 0.00 0.35 -0.26 -0.55 8.24 7.79 1syxC1 VAL 14 HA -0.28 0.07 0.39 -0.75 4.13 3.56 1syxC1 VAL 14 HB 0.28 0.08 0.03 -0.04 2.12 2.46 1syxC1 VAL 14 HG13 -0.49 0.01 -0.20 -0.04 0.97 0.25 1syxC1 VAL 14 HG23 0.03 0.01 -0.13 -0.04 0.95 0.83 1syxC1 ASP 15 H 0.03 0.49 -0.07 -0.55 8.40 8.30 1syxC1 ASP 15 HA -0.07 0.05 0.41 -0.75 4.63 4.27 1syxC1 ASP 15 HB2 -0.03 0.06 0.15 -0.04 2.71 2.85 1syxC1 ASP 15 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.63 1syxC1 GLN 16 H -0.38 0.51 -0.21 -0.55 8.47 7.85 1syxC1 GLN 16 HA -0.25 0.06 0.39 -0.75 4.36 3.80 1syxC1 GLN 16 HB2 -0.61 0.05 0.11 -0.04 2.15 1.66 1syxC1 GLN 16 HB3 -0.42 -0.01 -0.02 -0.04 2.02 1.53 1syxC1 GLN 16 HG2 -1.37 0.17 0.02 -0.04 2.40 1.18 1syxC1 GLN 16 HG3 -1.34 -0.06 -0.04 -0.04 2.39 0.92 1syxC1 GLN 16 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1syxC1 GLN 16 HE22 -0.23 -0.03 -0.06 -0.04 7.69 7.33 1syxC1 ALA 17 H -0.35 0.41 -0.24 -0.55 8.40 7.68 1syxC1 ALA 17 HA -0.25 0.04 0.30 -0.75 4.34 3.67 1syxC1 ALA 17 HB3 -0.66 0.01 0.03 -0.04 1.41 0.74 1syxC1 ILE 18 H -0.27 0.55 -0.14 -0.55 8.25 7.84 1syxC1 ILE 18 HA -0.14 0.02 0.38 -0.75 4.18 3.68 1syxC1 ILE 18 HB -0.28 0.08 0.07 -0.04 1.89 1.72 1syxC1 ILE 18 HG12 -0.64 -0.03 -0.09 -0.04 1.49 0.70 1syxC1 ILE 18 HG13 -0.42 0.03 -0.02 -0.04 1.21 0.76 1syxC1 ILE 18 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.46 1syxC1 ILE 18 HD13 -0.96 -0.02 -0.15 -0.04 0.88 -0.29 1syxC1 LEU 19 H -0.15 0.42 -0.35 -0.55 8.37 7.74 1syxC1 LEU 19 HA -0.07 0.01 0.40 -0.75 4.35 3.94 1syxC1 LEU 19 HB2 -0.09 0.17 0.13 -0.04 1.64 1.81 1syxC1 LEU 19 HB3 -0.10 0.04 0.04 -0.04 1.64 1.58 1syxC1 LEU 19 HG -0.04 -0.01 -0.00 -0.04 1.64 1.54 1syxC1 LEU 19 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.86 1syxC1 LEU 19 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 1syxC1 SER 20 H -0.10 0.35 -0.49 -0.55 8.46 7.68 1syxC1 SER 20 HA -0.06 0.08 0.18 -0.75 4.49 3.94 1syxC1 SER 20 HB2 -0.06 -0.11 0.08 -0.04 3.95 3.83 1syxC1 SER 20 HB3 -0.11 0.13 0.04 -0.04 3.93 3.95 1syxC1 GLU 21 H -0.05 0.28 -0.23 -0.55 8.60 8.05 1syxC1 GLU 21 HA -0.02 0.12 0.93 -0.75 4.29 4.57 1syxC1 GLU 21 HB2 -0.00 0.07 0.13 -0.04 2.09 2.24 1syxC1 GLU 21 HB3 0.03 -0.13 -0.00 -0.04 1.99 1.85 1syxC1 GLU 21 HG2 0.03 0.04 -0.14 -0.04 2.34 2.23 1syxC1 GLU 21 HG3 0.07 0.01 -0.14 -0.04 2.34 2.24 1syxC1 GLU 22 H -0.03 0.18 0.16 -0.55 8.60 8.36 1syxC1 GLU 22 HA -0.18 0.16 0.72 -0.75 4.29 4.24 1syxC1 GLU 22 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 1syxC1 GLU 22 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1syxC1 GLU 22 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.24 1syxC1 GLU 22 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1syxC1 ASP 23 H 0.03 -0.00 -0.04 -0.55 8.40 7.84 1syxC1 ASP 23 HA 0.27 0.28 0.93 -0.75 4.63 5.36 1syxC1 ASP 23 HB2 0.11 -0.03 0.04 -0.04 2.71 2.79 1syxC1 ASP 23 HB3 0.21 0.05 0.18 -0.04 2.70 3.09 1syxC1 ARG 24 H 0.16 0.14 -0.14 -0.55 8.46 8.07 1syxC1 ARG 24 HA 0.43 0.27 0.65 -0.75 4.34 4.94 1syxC1 ARG 24 HB2 0.10 -0.12 -0.19 -0.04 1.90 1.64 1syxC1 ARG 24 HB3 0.09 0.02 -0.45 -0.04 1.80 1.41 1syxC1 ARG 24 HG2 0.10 0.27 -0.16 -0.04 1.67 1.84 1syxC1 ARG 24 HG3 0.09 -0.19 -0.42 -0.04 1.67 1.11 1syxC1 ARG 24 HD2 -0.05 -0.00 -0.41 -0.04 3.22 2.72 1syxC1 ARG 24 HD3 -0.01 0.10 -0.16 -0.04 3.22 3.11 1syxC1 VAL 25 H 0.39 0.68 0.31 -0.55 8.24 9.07 1syxC1 VAL 25 HA 0.48 0.24 0.80 -0.75 4.13 4.90 1syxC1 VAL 25 HB 0.21 -0.05 0.21 -0.04 2.12 2.45 1syxC1 VAL 25 HG13 0.28 -0.01 -0.16 -0.04 0.97 1.04 1syxC1 VAL 25 HG23 0.25 0.02 0.02 -0.04 0.95 1.20 1syxC1 VAL 26 H 0.27 0.53 0.32 -0.55 8.24 8.81 1syxC1 VAL 26 HA 0.12 0.15 0.90 -0.75 4.13 4.55 1syxC1 VAL 26 HB 0.22 -0.09 0.13 -0.04 2.12 2.34 1syxC1 VAL 26 HG13 0.11 -0.03 -0.28 -0.04 0.97 0.73 1syxC1 VAL 26 HG23 0.09 0.04 -0.03 -0.04 0.95 1.01 1syxC1 VAL 27 H 0.02 0.88 0.35 -0.55 8.24 8.95 1syxC1 VAL 27 HA -0.10 0.25 0.98 -0.75 4.13 4.51 1syxC1 VAL 27 HB -0.08 -0.03 0.15 -0.04 2.12 2.12 1syxC1 VAL 27 HG13 -0.24 -0.02 -0.18 -0.04 0.97 0.48 1syxC1 VAL 27 HG23 0.19 0.02 -0.16 -0.04 0.95 0.96 1syxC1 ILE 28 H -0.21 0.65 0.30 -0.55 8.25 8.45 1syxC1 ILE 28 HA -0.26 0.32 1.11 -0.75 4.18 4.59 1syxC1 ILE 28 HB -0.35 -0.03 0.06 -0.04 1.89 1.53 1syxC1 ILE 28 HG12 -0.01 -0.01 -0.43 -0.04 1.49 1.00 1syxC1 ILE 28 HG13 -0.23 -0.01 -0.17 -0.04 1.21 0.76 1syxC1 ILE 28 HG23 -1.14 -0.02 -0.26 -0.04 0.93 -0.53 1syxC1 ILE 28 HD13 -0.21 -0.00 -0.18 -0.04 0.88 0.45 1syxC1 ARG 29 H -0.32 0.72 0.35 -0.55 8.46 8.66 1syxC1 ARG 29 HA -0.26 0.25 1.01 -0.75 4.34 4.58 1syxC1 ARG 29 HB2 -0.21 0.03 -0.03 -0.04 1.90 1.64 1syxC1 ARG 29 HB3 -0.22 -0.09 0.12 -0.04 1.80 1.57 1syxC1 ARG 29 HG2 -0.17 0.04 -0.14 -0.04 1.67 1.37 1syxC1 ARG 29 HG3 -0.15 -0.03 -0.16 -0.04 1.67 1.29 1syxC1 ARG 29 HD2 -0.14 0.04 -0.77 -0.04 3.22 2.30 1syxC1 ARG 29 HD3 -0.12 -0.05 -0.24 -0.04 3.22 2.77 1syxC1 PHE 30 H -0.07 1.08 0.35 -0.55 8.34 9.15 1syxC1 PHE 30 HA -0.12 0.21 0.91 -0.75 4.62 4.87 1syxC1 PHE 30 HB2 -0.11 0.05 0.15 -0.04 3.15 3.20 1syxC1 PHE 30 HB3 -0.08 -0.01 -0.03 -0.04 3.06 2.89 1syxC1 PHE 30 HD2 -0.08 0.05 -0.10 -0.04 7.28 7.11 1syxC1 PHE 30 HE2 -0.10 -0.01 -0.13 -0.04 7.38 7.09 1syxC1 PHE 30 HZ -0.43 -0.00 -0.14 -0.04 7.32 6.70 1syxC1 GLY 31 H -0.09 0.55 0.35 -0.55 8.43 8.69 1syxC1 GLY 31 HA2 -0.20 0.16 0.40 -0.51 4.01 3.86 1syxC1 GLY 31 HA3 -0.15 0.08 0.65 -0.51 4.01 4.08 1syxC1 HIS 32 H -0.25 0.32 0.21 -0.55 8.41 8.14 1syxC1 HIS 32 HA -0.22 0.09 0.81 -0.75 4.63 4.56 1syxC1 HIS 32 HB2 -1.68 -0.03 0.04 -0.04 3.26 1.54 1syxC1 HIS 32 HB3 -1.40 -0.04 0.10 -0.04 3.20 1.83 1syxC1 HIS 32 HD2 0.24 -0.04 0.06 -0.04 6.97 7.18 1syxC1 HIS 32 HE1 0.06 0.14 -0.11 -0.04 7.75 7.79 1syxC1 ASP 33 H -0.02 0.18 0.12 -0.55 8.40 8.14 1syxC1 ASP 33 HA -0.01 0.13 0.42 -0.75 4.63 4.41 1syxC1 ASP 33 HB2 0.13 -0.03 0.10 -0.04 2.71 2.87 1syxC1 ASP 33 HB3 0.09 0.09 0.00 -0.04 2.70 2.84 1syxC1 TRP 34 H -0.28 -0.01 -0.25 -0.55 7.97 6.89 1syxC1 TRP 34 HA 0.04 0.19 0.44 -0.75 4.62 4.53 1syxC1 TRP 34 HB2 0.02 0.05 0.08 -0.04 3.23 3.33 1syxC1 TRP 34 HB3 0.03 0.02 0.03 -0.04 3.23 3.27 1syxC1 TRP 34 HD1 0.07 -0.00 0.03 -0.04 7.22 7.28 1syxC1 TRP 34 HE1 0.05 -0.00 0.01 -0.04 10.20 10.22 1syxC1 TRP 34 HE3 -0.01 0.02 -0.37 -0.04 7.59 7.20 1syxC1 TRP 34 HZ2 -0.72 0.01 -0.03 -0.04 7.44 6.66 1syxC1 TRP 34 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 1syxC1 TRP 34 HH2 -0.22 0.05 -0.03 -0.04 7.19 6.94 1syxC1 ASP 35 H -0.39 0.23 -0.49 -0.55 8.40 7.21 1syxC1 ASP 35 HA 0.04 0.20 0.54 -0.75 4.63 4.65 1syxC1 ASP 35 HB2 -0.79 0.01 0.08 -0.04 2.71 1.97 1syxC1 ASP 35 HB3 -0.28 0.04 0.17 -0.04 2.70 2.59 1syxC1 PRO 36 HA 0.04 0.12 0.36 -0.51 4.44 4.45 1syxC1 PRO 36 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1syxC1 PRO 36 HB3 0.06 0.09 0.12 -0.04 2.02 2.25 1syxC1 PRO 36 HG2 0.07 -0.03 0.12 -0.04 2.03 2.15 1syxC1 PRO 36 HG3 0.09 0.10 0.11 -0.04 2.03 2.30 1syxC1 PRO 36 HD2 0.12 0.05 0.27 -0.04 3.68 4.08 1syxC1 PRO 36 HD3 0.17 0.30 0.27 -0.04 3.65 4.36 1syxC1 THR 37 H 0.01 0.12 -0.19 -0.55 8.28 7.67 1syxC1 THR 37 HA 0.02 0.11 0.48 -0.75 4.39 4.24 1syxC1 THR 37 HB -0.00 -0.03 -0.04 -0.04 4.32 4.20 1syxC1 THR 37 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1syxC1 CYS 38 H -0.06 0.09 -0.21 -0.55 8.50 7.78 1syxC1 CYS 38 HA -0.07 0.01 0.38 -0.75 4.58 4.15 1syxC1 CYS 38 HB2 -0.12 0.20 0.14 -0.04 2.97 3.16 1syxC1 CYS 38 HB3 -0.10 -0.01 -0.08 -0.04 2.97 2.74 1syxC1 MET 39 H -0.02 0.57 -0.26 -0.55 8.47 8.22 1syxC1 MET 39 HA -0.01 0.03 0.34 -0.75 4.52 4.13 1syxC1 MET 39 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 1syxC1 MET 39 HB3 0.01 -0.03 -0.05 -0.04 2.03 1.92 1syxC1 MET 39 HG2 0.02 -0.01 -0.00 -0.04 2.63 2.60 1syxC1 MET 39 HG3 0.02 0.14 -0.17 -0.04 2.56 2.51 1syxC1 MET 39 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.08 1syxC1 LYS 40 H -0.00 0.38 -0.23 -0.55 8.42 8.02 1syxC1 LYS 40 HA 0.01 0.05 0.42 -0.75 4.32 4.04 1syxC1 LYS 40 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 1syxC1 LYS 40 HB3 0.01 -0.05 -0.05 -0.04 1.79 1.66 1syxC1 LYS 40 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1syxC1 LYS 40 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1syxC1 LYS 40 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1syxC1 LYS 40 HD3 0.04 -0.02 0.02 -0.04 1.68 1.67 1syxC1 LYS 40 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1syxC1 LYS 40 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1syxC1 MET 41 H -0.04 0.44 -0.18 -0.55 8.47 8.15 1syxC1 MET 41 HA -0.07 0.06 0.48 -0.75 4.52 4.25 1syxC1 MET 41 HB2 -0.10 -0.02 -0.02 -0.04 2.15 1.97 1syxC1 MET 41 HB3 -0.09 0.05 0.05 -0.04 2.03 2.00 1syxC1 MET 41 HG2 -0.16 0.00 -0.15 -0.04 2.63 2.28 1syxC1 MET 41 HG3 -0.13 -0.01 -0.22 -0.04 2.56 2.16 1syxC1 MET 41 HE3 -0.34 -0.03 0.00 -0.04 2.10 1.68 1syxC1 ASP 42 H -0.05 0.94 -0.05 -0.55 8.40 8.70 1syxC1 ASP 42 HA -0.05 -0.01 0.34 -0.75 4.63 4.16 1syxC1 ASP 42 HB2 -0.03 0.14 0.11 -0.04 2.71 2.89 1syxC1 ASP 42 HB3 -0.02 -0.05 -0.03 -0.04 2.70 2.56 1syxC1 GLU 43 H -0.01 0.47 -0.28 -0.55 8.60 8.24 1syxC1 GLU 43 HA 0.06 0.03 0.42 -0.75 4.29 4.05 1syxC1 GLU 43 HB2 0.01 0.18 0.14 -0.04 2.09 2.38 1syxC1 GLU 43 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 1syxC1 GLU 43 HG2 0.03 -0.01 0.06 -0.04 2.34 2.37 1syxC1 GLU 43 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1syxC1 VAL 44 H -0.00 0.38 -0.25 -0.55 8.24 7.83 1syxC1 VAL 44 HA 0.01 0.01 0.54 -0.75 4.13 3.94 1syxC1 VAL 44 HB -0.03 0.16 0.16 -0.04 2.12 2.36 1syxC1 VAL 44 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1syxC1 VAL 44 HG23 -0.00 0.05 0.03 -0.04 0.95 0.98 1syxC1 LEU 45 H -0.02 0.57 -0.13 -0.55 8.37 8.24 1syxC1 LEU 45 HA -0.05 0.01 0.26 -0.75 4.35 3.81 1syxC1 LEU 45 HB2 -0.05 0.07 0.09 -0.04 1.64 1.71 1syxC1 LEU 45 HB3 -0.08 -0.02 -0.07 -0.04 1.64 1.43 1syxC1 LEU 45 HG -0.09 0.11 -0.03 -0.04 1.64 1.59 1syxC1 LEU 45 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.54 1syxC1 LEU 45 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 1syxC1 TYR 46 H 0.11 0.62 -0.17 -0.55 8.29 8.31 1syxC1 TYR 46 HA -0.06 0.01 0.41 -0.75 4.56 4.17 1syxC1 TYR 46 HB2 -0.03 -0.03 0.08 -0.04 3.06 3.05 1syxC1 TYR 46 HB3 -0.02 0.08 0.15 -0.04 2.98 3.15 1syxC1 TYR 46 HD2 -0.00 -0.03 -0.08 -0.04 7.15 6.99 1syxC1 TYR 46 HE2 0.04 0.03 -0.18 -0.04 6.85 6.70 1syxC1 SER 47 H 0.05 0.43 -0.23 -0.55 8.46 8.16 1syxC1 SER 47 HA -0.28 0.07 0.40 -0.75 4.49 3.93 1syxC1 SER 47 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.91 1syxC1 SER 47 HB3 0.07 0.01 0.11 -0.04 3.93 4.07 1syxC1 ILE 48 H -0.09 0.36 -0.38 -0.55 8.25 7.59 1syxC1 ILE 48 HA -0.09 0.12 0.83 -0.75 4.18 4.28 1syxC1 ILE 48 HB -0.06 -0.08 0.04 -0.04 1.89 1.75 1syxC1 ILE 48 HG12 -0.06 0.20 0.04 -0.04 1.49 1.63 1syxC1 ILE 48 HG13 -0.10 0.04 -0.32 -0.04 1.21 0.80 1syxC1 ILE 48 HG23 -0.03 0.04 -0.07 -0.04 0.93 0.83 1syxC1 ILE 48 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.58 1syxC1 ALA 49 H -0.17 0.35 -0.27 -0.55 8.40 7.77 1syxC1 ALA 49 HA -0.17 0.02 0.20 -0.75 4.34 3.63 1syxC1 ALA 49 HB3 -0.17 0.06 0.10 -0.04 1.41 1.36 1syxC1 GLU 50 H -0.20 0.18 -0.18 -0.55 8.60 7.85 1syxC1 GLU 50 HA -0.16 0.08 0.45 -0.75 4.29 3.90 1syxC1 GLU 50 HB2 -0.18 0.03 0.05 -0.04 2.09 1.95 1syxC1 GLU 50 HB3 -0.13 0.02 -0.11 -0.04 1.99 1.74 1syxC1 GLU 50 HG2 -0.20 0.01 0.02 -0.04 2.34 2.12 1syxC1 GLU 50 HG3 -0.17 0.01 0.01 -0.04 2.34 2.14 1syxC1 LYS 51 H -0.13 0.13 -0.27 -0.55 8.42 7.59 1syxC1 LYS 51 HA -0.07 0.02 0.42 -0.75 4.32 3.93 1syxC1 LYS 51 HB2 -0.08 0.01 0.16 -0.04 1.87 1.92 1syxC1 LYS 51 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 1syxC1 LYS 51 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1syxC1 LYS 51 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 1syxC1 LYS 51 HD2 -0.05 0.07 0.05 -0.04 1.69 1.72 1syxC1 LYS 51 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1syxC1 LYS 51 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1syxC1 LYS 51 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1syxC1 VAL 52 H -0.23 0.47 -0.21 -0.55 8.24 7.72 1syxC1 VAL 52 HA -0.72 0.11 0.56 -0.75 4.13 3.33 1syxC1 VAL 52 HB -1.03 -0.06 0.05 -0.04 2.12 1.04 1syxC1 VAL 52 HG13 -0.12 0.01 -0.06 -0.04 0.97 0.76 1syxC1 VAL 52 HG23 -0.28 0.06 -0.18 -0.04 0.95 0.51 1syxC1 LYS 53 H -0.25 0.32 -0.32 -0.55 8.42 7.62 1syxC1 LYS 53 HA -0.24 0.30 0.32 -0.75 4.32 3.95 1syxC1 LYS 53 HB2 -0.14 -0.07 0.13 -0.04 1.87 1.75 1syxC1 LYS 53 HB3 -0.17 0.10 0.22 -0.04 1.79 1.91 1syxC1 LYS 53 HG2 -0.12 0.07 0.04 -0.04 1.46 1.41 1syxC1 LYS 53 HG3 -0.10 -0.03 -0.24 -0.04 1.46 1.05 1syxC1 LYS 53 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 1syxC1 LYS 53 HD3 -0.12 -0.02 0.08 -0.04 1.68 1.59 1syxC1 LYS 53 HE2 -0.08 0.04 0.02 -0.04 2.99 2.94 1syxC1 LYS 53 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 1syxC1 ASN 54 H -0.18 0.12 -0.33 -0.55 8.53 7.60 1syxC1 ASN 54 HA -0.04 0.05 0.51 -0.75 4.76 4.52 1syxC1 ASN 54 HB2 0.10 0.01 0.06 -0.04 2.88 3.01 1syxC1 ASN 54 HB3 0.07 0.01 -0.01 -0.04 2.79 2.82 1syxC1 ASN 54 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1syxC1 ASN 54 HD22 0.02 0.07 0.04 -0.04 7.74 7.82 1syxC1 PHE 55 H -0.52 0.51 -0.00 -0.55 8.34 7.77 1syxC1 PHE 55 HA -0.20 0.31 1.03 -0.75 4.62 5.00 1syxC1 PHE 55 HB2 -1.46 -0.05 0.17 -0.04 3.15 1.76 1syxC1 PHE 55 HB3 -0.77 0.00 -0.06 -0.04 3.06 2.20 1syxC1 PHE 55 HD2 -0.25 -0.05 -0.10 -0.04 7.28 6.84 1syxC1 PHE 55 HE2 -0.12 -0.02 -0.09 -0.04 7.38 7.12 1syxC1 PHE 55 HZ -0.10 -0.05 -0.05 -0.04 7.32 7.08 1syxC1 ALA 56 H -0.35 0.38 0.03 -0.55 8.40 7.90 1syxC1 ALA 56 HA -0.00 0.20 0.81 -0.75 4.34 4.59 1syxC1 ALA 56 HB3 -0.20 -0.02 -0.11 -0.04 1.41 1.04 1syxC1 VAL 57 H -0.03 0.77 0.31 -0.55 8.24 8.74 1syxC1 VAL 57 HA -0.21 0.14 0.81 -0.75 4.13 4.12 1syxC1 VAL 57 HB -0.10 0.07 -0.07 -0.04 2.12 1.97 1syxC1 VAL 57 HG13 0.05 0.00 -0.06 -0.04 0.97 0.91 1syxC1 VAL 57 HG23 -0.47 -0.01 -0.07 -0.04 0.95 0.36 1syxC1 ILE 58 H -0.35 0.22 0.14 -0.55 8.25 7.71 1syxC1 ILE 58 HA -0.19 0.29 1.06 -0.75 4.18 4.59 1syxC1 ILE 58 HB -0.20 -0.02 0.09 -0.04 1.89 1.73 1syxC1 ILE 58 HG12 -0.12 -0.00 -0.14 -0.04 1.49 1.19 1syxC1 ILE 58 HG13 -0.15 -0.05 -0.50 -0.04 1.21 0.46 1syxC1 ILE 58 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.50 1syxC1 ILE 58 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 1syxC1 TYR 59 H -0.10 0.76 0.36 -0.55 8.29 8.76 1syxC1 TYR 59 HA -0.20 0.39 1.02 -0.75 4.56 5.01 1syxC1 TYR 59 HB2 -0.23 -0.04 -0.04 -0.04 3.06 2.71 1syxC1 TYR 59 HB3 -0.21 -0.05 -0.14 -0.04 2.98 2.54 1syxC1 TYR 59 HD2 -0.13 0.00 -0.27 -0.04 7.15 6.71 1syxC1 TYR 59 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.61 1syxC1 LEU 60 H -0.26 0.61 0.36 -0.55 8.37 8.53 1syxC1 LEU 60 HA -0.27 0.21 1.03 -0.75 4.35 4.57 1syxC1 LEU 60 HB2 -0.95 -0.04 0.02 -0.04 1.64 0.63 1syxC1 LEU 60 HB3 -0.28 -0.05 -0.04 -0.04 1.64 1.22 1syxC1 LEU 60 HG -0.43 0.14 -0.13 -0.04 1.64 1.18 1syxC1 LEU 60 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.57 1syxC1 LEU 60 HD23 -0.20 -0.00 -0.29 -0.04 0.89 0.35 1syxC1 VAL 61 H -0.22 0.81 0.28 -0.55 8.24 8.56 1syxC1 VAL 61 HA -0.06 0.18 1.00 -0.75 4.13 4.50 1syxC1 VAL 61 HB -0.26 0.03 0.02 -0.04 2.12 1.87 1syxC1 VAL 61 HG13 0.19 0.00 -0.20 -0.04 0.97 0.92 1syxC1 VAL 61 HG23 -0.22 -0.00 -0.30 -0.04 0.95 0.38 1syxC1 ASP 62 H 0.05 0.21 0.15 -0.55 8.40 8.26 1syxC1 ASP 62 HA -0.15 0.42 0.85 -0.75 4.63 5.00 1syxC1 ASP 62 HB2 0.11 0.04 0.19 -0.04 2.71 3.00 1syxC1 ASP 62 HB3 0.13 -0.01 0.27 -0.04 2.70 3.04 1syxC1 ILE 63 H -0.36 0.58 0.37 -0.55 8.25 8.29 1syxC1 ILE 63 HA 0.08 0.35 0.38 -0.75 4.18 4.23 1syxC1 ILE 63 HB 0.01 0.00 0.14 -0.04 1.89 2.00 1syxC1 ILE 63 HG12 -0.41 0.01 0.13 -0.04 1.49 1.18 1syxC1 ILE 63 HG13 -0.09 -0.04 -0.16 -0.04 1.21 0.88 1syxC1 ILE 63 HG23 0.10 0.01 0.01 -0.04 0.93 1.01 1syxC1 ILE 63 HD13 0.05 0.03 -0.09 -0.04 0.88 0.82 1syxC1 THR 64 H 0.10 -0.05 -0.33 -0.55 8.28 7.45 1syxC1 THR 64 HA 0.18 0.23 0.76 -0.75 4.39 4.81 1syxC1 THR 64 HB 0.36 -0.11 0.07 -0.04 4.32 4.60 1syxC1 THR 64 HG23 0.17 0.02 -0.08 -0.04 1.22 1.29 1syxC1 GLU 65 H 0.16 -0.04 -0.05 -0.55 8.60 8.11 1syxC1 GLU 65 HA 0.11 0.09 0.53 -0.75 4.29 4.26 1syxC1 GLU 65 HB2 0.16 -0.08 0.16 -0.04 2.09 2.28 1syxC1 GLU 65 HB3 0.15 0.06 0.16 -0.04 1.99 2.31 1syxC1 GLU 65 HG2 0.14 0.11 0.03 -0.04 2.34 2.57 1syxC1 GLU 65 HG3 0.11 -0.02 0.11 -0.04 2.34 2.51 1syxC1 VAL 66 H 0.11 0.52 -0.17 -0.55 8.24 8.16 1syxC1 VAL 66 HA 0.09 0.14 0.79 -0.75 4.13 4.39 1syxC1 VAL 66 HB 0.19 0.05 0.03 -0.04 2.12 2.35 1syxC1 VAL 66 HG13 0.21 -0.07 -0.25 -0.04 0.97 0.81 1syxC1 VAL 66 HG23 0.12 0.06 -0.34 -0.04 0.95 0.75 1syxC1 PRO 67 HA 0.04 0.21 0.71 -0.51 4.44 4.89 1syxC1 PRO 67 HB2 0.02 -0.05 0.12 -0.04 2.28 2.33 1syxC1 PRO 67 HB3 0.06 0.21 0.09 -0.04 2.02 2.34 1syxC1 PRO 67 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 1syxC1 PRO 67 HG3 0.04 0.15 -0.02 -0.04 2.03 2.17 1syxC1 PRO 67 HD2 0.02 -0.01 0.10 -0.04 3.68 3.75 1syxC1 PRO 67 HD3 0.06 0.38 -0.39 -0.04 3.65 3.66 1syxC1 ASP 68 H -0.08 0.10 -0.39 -0.55 8.40 7.49 1syxC1 ASP 68 HA -0.24 0.11 0.23 -0.75 4.63 3.98 1syxC1 ASP 68 HB2 -0.86 0.02 -0.03 -0.04 2.71 1.80 1syxC1 ASP 68 HB3 -0.63 0.07 0.08 -0.04 2.70 2.18 1syxC1 PHE 69 H -0.05 0.13 -0.52 -0.55 8.34 7.35 1syxC1 PHE 69 HA -0.24 0.21 0.86 -0.75 4.62 4.70 1syxC1 PHE 69 HB2 -0.34 0.06 -0.11 -0.04 3.15 2.71 1syxC1 PHE 69 HB3 -0.15 0.04 0.01 -0.04 3.06 2.93 1syxC1 PHE 69 HD2 -0.05 0.05 -0.13 -0.04 7.28 7.11 1syxC1 PHE 69 HE2 0.02 -0.00 -0.11 -0.04 7.38 7.25 1syxC1 PHE 69 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1syxC1 ASN 70 H -0.07 0.40 -0.12 -0.55 8.53 8.19 1syxC1 ASN 70 HA -0.19 0.03 0.34 -0.75 4.76 4.20 1syxC1 ASN 70 HB2 0.00 0.13 0.18 -0.04 2.88 3.15 1syxC1 ASN 70 HB3 0.05 0.04 0.02 -0.04 2.79 2.86 1syxC1 ASN 70 HD21 0.07 0.31 0.15 -0.04 7.03 7.52 1syxC1 ASN 70 HD22 0.08 -0.04 0.10 -0.04 7.74 7.84 1syxC1 LYS 71 H -0.06 0.14 -0.18 -0.55 8.42 7.77 1syxC1 LYS 71 HA 0.10 0.13 0.54 -0.75 4.32 4.34 1syxC1 LYS 71 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 1syxC1 LYS 71 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.76 1syxC1 LYS 71 HG2 -0.03 0.04 -0.29 -0.04 1.46 1.14 1syxC1 LYS 71 HG3 0.03 0.02 -0.07 -0.04 1.46 1.39 1syxC1 LYS 71 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1syxC1 LYS 71 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 1syxC1 LYS 71 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1syxC1 LYS 71 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1syxC1 MET 72 H -0.14 0.05 -0.14 -0.55 8.47 7.69 1syxC1 MET 72 HA -0.13 0.06 0.33 -0.75 4.52 4.02 1syxC1 MET 72 HB2 -0.24 -0.01 0.13 -0.04 2.15 1.98 1syxC1 MET 72 HB3 -0.49 0.02 0.09 -0.04 2.03 1.62 1syxC1 MET 72 HG2 -0.95 0.04 -0.15 -0.04 2.63 1.53 1syxC1 MET 72 HG3 -0.25 -0.00 0.05 -0.04 2.56 2.32 1syxC1 MET 72 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1syxC1 TYR 73 H -0.13 0.36 -0.40 -0.55 8.29 7.57 1syxC1 TYR 73 HA -0.09 0.21 0.74 -0.75 4.56 4.66 1syxC1 TYR 73 HB2 -0.26 0.08 -0.06 -0.04 3.06 2.77 1syxC1 TYR 73 HB3 -0.20 -0.02 -0.01 -0.04 2.98 2.71 1syxC1 TYR 73 HD2 -0.19 0.03 -0.10 -0.04 7.15 6.85 1syxC1 TYR 73 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.66 1syxC1 GLU 74 H -0.12 0.23 -0.32 -0.55 8.60 7.85 1syxC1 GLU 74 HA -0.47 0.08 0.35 -0.75 4.29 3.49 1syxC1 GLU 74 HB2 0.00 0.13 -0.13 -0.04 2.09 2.05 1syxC1 GLU 74 HB3 0.05 -0.10 0.21 -0.04 1.99 2.12 1syxC1 GLU 74 HG2 0.30 -0.03 0.03 -0.04 2.34 2.61 1syxC1 GLU 74 HG3 0.08 0.12 -0.09 -0.04 2.34 2.42 1syxC1 LEU 75 H -0.69 0.46 0.07 -0.55 8.37 7.66 1syxC1 LEU 75 HA -0.28 0.09 0.32 -0.75 4.35 3.73 1syxC1 LEU 75 HB2 -0.27 -0.08 0.15 -0.04 1.64 1.40 1syxC1 LEU 75 HB3 -0.20 0.02 -0.02 -0.04 1.64 1.39 1syxC1 LEU 75 HG -0.26 0.00 -0.26 -0.04 1.64 1.09 1syxC1 LEU 75 HD13 -0.68 -0.05 -0.30 -0.04 0.93 -0.14 1syxC1 LEU 75 HD23 -0.27 0.03 -0.24 -0.04 0.89 0.38 1syxC1 TYR 76 H -0.15 0.29 0.22 -0.55 8.29 8.10 1syxC1 TYR 76 HA 0.04 0.19 0.80 -0.75 4.56 4.85 1syxC1 TYR 76 HB2 0.04 0.02 -0.04 -0.04 3.06 3.04 1syxC1 TYR 76 HB3 0.04 -0.03 0.05 -0.04 2.98 3.00 1syxC1 TYR 76 HD2 0.03 0.07 -0.17 -0.04 7.15 7.04 1syxC1 TYR 76 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.72 1syxC1 ASP 77 H 0.05 0.01 0.06 -0.55 8.40 7.97 1syxC1 ASP 77 HA 0.09 0.15 0.74 -0.75 4.63 4.86 1syxC1 ASP 77 HB2 0.04 0.03 -0.00 -0.04 2.71 2.73 1syxC1 ASP 77 HB3 0.07 0.06 0.17 -0.04 2.70 2.95 1syxC1 PRO 78 HA 0.05 0.06 0.46 -0.51 4.44 4.51 1syxC1 PRO 78 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 1syxC1 PRO 78 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1syxC1 PRO 78 HG2 0.06 0.03 0.13 -0.04 2.03 2.21 1syxC1 PRO 78 HG3 0.06 0.06 0.12 -0.04 2.03 2.23 1syxC1 PRO 78 HD2 0.07 0.13 0.28 -0.04 3.68 4.13 1syxC1 PRO 78 HD3 0.08 0.23 0.21 -0.04 3.65 4.12 1syxC1 CYS 79 H 0.02 0.23 -0.22 -0.55 8.50 7.98 1syxC1 CYS 79 HA -0.05 0.27 0.88 -0.75 4.58 4.93 1syxC1 CYS 79 HB2 -0.05 -0.19 -0.33 -0.04 2.97 2.36 1syxC1 CYS 79 HB3 -0.02 -0.01 -0.19 -0.04 2.97 2.71 1syxC1 THR 80 H -0.03 0.56 0.22 -0.55 8.28 8.49 1syxC1 THR 80 HA -0.05 0.22 0.94 -0.75 4.39 4.74 1syxC1 THR 80 HB 0.11 -0.06 0.07 -0.04 4.32 4.39 1syxC1 THR 80 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1syxC1 VAL 81 H -0.17 0.81 0.34 -0.55 8.24 8.67 1syxC1 VAL 81 HA -0.27 0.37 1.18 -0.75 4.13 4.65 1syxC1 VAL 81 HB -0.33 -0.04 0.21 -0.04 2.12 1.92 1syxC1 VAL 81 HG13 -0.57 0.00 -0.15 -0.04 0.97 0.21 1syxC1 VAL 81 HG23 -0.23 -0.03 -0.13 -0.04 0.95 0.53 1syxC1 MET 82 H -0.37 0.61 0.39 -0.55 8.47 8.55 1syxC1 MET 82 HA -0.37 0.18 0.98 -0.75 4.52 4.56 1syxC1 MET 82 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 1syxC1 MET 82 HB3 -0.48 0.06 0.03 -0.04 2.03 1.60 1syxC1 MET 82 HG2 -0.18 0.31 0.09 -0.04 2.63 2.81 1syxC1 MET 82 HG3 -0.09 -0.13 -0.41 -0.04 2.56 1.89 1syxC1 MET 82 HE3 -0.84 0.06 -0.02 -0.04 2.10 1.26 1syxC1 PHE 83 H -0.22 0.32 0.26 -0.55 8.34 8.14 1syxC1 PHE 83 HA -0.08 0.28 1.11 -0.75 4.62 5.17 1syxC1 PHE 83 HB2 -0.15 0.15 0.10 -0.04 3.15 3.20 1syxC1 PHE 83 HB3 -0.05 0.03 -0.02 -0.04 3.06 2.98 1syxC1 PHE 83 HD2 -0.07 0.09 -0.08 -0.04 7.28 7.18 1syxC1 PHE 83 HE2 -0.10 -0.03 -0.12 -0.04 7.38 7.09 1syxC1 PHE 83 HZ -0.12 -0.05 -0.11 -0.04 7.32 6.99 1syxC1 PHE 84 H 0.28 0.58 0.39 -0.55 8.34 9.03 1syxC1 PHE 84 HA 0.15 0.36 1.04 -0.75 4.62 5.41 1syxC1 PHE 84 HB2 0.05 -0.04 0.08 -0.04 3.15 3.20 1syxC1 PHE 84 HB3 0.06 -0.03 -0.13 -0.04 3.06 2.92 1syxC1 PHE 84 HD2 0.02 0.08 -0.35 -0.04 7.28 6.99 1syxC1 PHE 84 HE2 -0.07 -0.03 -0.14 -0.04 7.38 7.10 1syxC1 PHE 84 HZ -0.50 -0.03 -0.12 -0.04 7.32 6.63 1syxC1 PHE 85 H 0.29 0.72 0.19 -0.55 8.34 8.99 1syxC1 PHE 85 HA 0.12 0.11 0.59 -0.75 4.62 4.68 1syxC1 PHE 85 HB2 0.08 0.00 -0.18 -0.04 3.15 3.00 1syxC1 PHE 85 HB3 0.03 0.05 -0.00 -0.04 3.06 3.10 1syxC1 PHE 85 HD2 0.06 0.03 -0.31 -0.04 7.28 7.02 1syxC1 PHE 85 HE2 0.06 -0.03 -0.33 -0.04 7.38 7.03 1syxC1 PHE 85 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 1syxC1 ARG 86 H -0.51 0.31 0.12 -0.55 8.46 7.83 1syxC1 ARG 86 HA -0.23 0.16 0.39 -0.75 4.34 3.91 1syxC1 ARG 86 HB2 -0.16 0.10 0.01 -0.04 1.90 1.81 1syxC1 ARG 86 HB3 -0.13 -0.04 0.23 -0.04 1.80 1.82 1syxC1 ARG 86 HG2 -0.35 -0.01 0.18 -0.04 1.67 1.45 1syxC1 ARG 86 HG3 -1.20 -0.02 -0.01 -0.04 1.67 0.39 1syxC1 ARG 86 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 1syxC1 ARG 86 HD3 -0.09 -0.08 0.07 -0.04 3.22 3.07 1syxC1 ASN 87 H -0.02 0.21 -0.14 -0.55 8.53 8.03 1syxC1 ASN 87 HA 0.02 -0.02 0.11 -0.75 4.76 4.13 1syxC1 ASN 87 HB2 -0.02 -0.00 -0.28 -0.04 2.88 2.54 1syxC1 ASN 87 HB3 0.03 0.10 0.04 -0.04 2.79 2.92 1syxC1 ASN 87 HD21 0.02 -0.07 0.00 -0.04 7.03 6.94 1syxC1 ASN 87 HD22 0.03 0.03 -0.00 -0.04 7.74 7.75 1syxC1 LYS 88 H 0.14 0.48 -0.72 -0.55 8.42 7.77 1syxC1 LYS 88 HA 0.20 0.09 0.93 -0.75 4.32 4.78 1syxC1 LYS 88 HB2 0.13 0.20 0.10 -0.04 1.87 2.26 1syxC1 LYS 88 HB3 0.11 0.04 -0.02 -0.04 1.79 1.87 1syxC1 LYS 88 HG2 0.09 -0.04 -0.14 -0.04 1.46 1.34 1syxC1 LYS 88 HG3 0.07 0.13 0.02 -0.04 1.46 1.64 1syxC1 LYS 88 HD2 0.07 0.02 0.00 -0.04 1.69 1.74 1syxC1 LYS 88 HD3 0.08 -0.07 0.03 -0.04 1.68 1.68 1syxC1 LYS 88 HE2 0.05 -0.06 0.01 -0.04 2.99 2.94 1syxC1 LYS 88 HE3 0.05 0.08 0.02 -0.04 2.99 3.10 1syxC1 HIS 89 H 0.35 0.12 0.16 -0.55 8.41 8.49 1syxC1 HIS 89 HA -0.34 0.15 0.70 -0.75 4.63 4.39 1syxC1 HIS 89 HB2 0.21 -0.04 0.11 -0.04 3.26 3.50 1syxC1 HIS 89 HB3 0.11 -0.04 0.19 -0.04 3.20 3.41 1syxC1 HIS 89 HD2 -0.81 0.09 0.12 -0.04 6.97 6.33 1syxC1 HIS 89 HE1 -0.06 -0.16 0.04 -0.04 7.75 7.52 1syxC1 ILE 90 H -0.23 0.72 0.37 -0.55 8.25 8.55 1syxC1 ILE 90 HA -0.16 0.19 0.86 -0.75 4.18 4.32 1syxC1 ILE 90 HB -0.04 -0.11 -0.05 -0.04 1.89 1.65 1syxC1 ILE 90 HG12 0.09 0.07 -0.13 -0.04 1.49 1.48 1syxC1 ILE 90 HG13 0.08 -0.05 -0.21 -0.04 1.21 0.99 1syxC1 ILE 90 HG23 -0.10 0.02 -0.28 -0.04 0.93 0.52 1syxC1 ILE 90 HD13 0.07 0.06 -0.13 -0.04 0.88 0.83 1syxC1 MET 91 H -0.21 0.59 0.26 -0.55 8.47 8.56 1syxC1 MET 91 HA -0.22 0.18 0.68 -0.75 4.52 4.41 1syxC1 MET 91 HB2 -0.08 -0.09 0.15 -0.04 2.15 2.08 1syxC1 MET 91 HB3 -0.06 -0.05 0.02 -0.04 2.03 1.90 1syxC1 MET 91 HG2 -0.37 0.00 -0.10 -0.04 2.63 2.12 1syxC1 MET 91 HG3 -0.14 0.18 0.10 -0.04 2.56 2.65 1syxC1 MET 91 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 1syxC1 ILE 92 H -0.00 0.67 0.30 -0.55 8.25 8.66 1syxC1 ILE 92 HA -0.04 0.21 0.89 -0.75 4.18 4.49 1syxC1 ILE 92 HB 0.05 -0.06 -0.02 -0.04 1.89 1.81 1syxC1 ILE 92 HG12 -0.16 0.10 -0.33 -0.04 1.49 1.06 1syxC1 ILE 92 HG13 0.01 0.09 -0.25 -0.04 1.21 1.02 1syxC1 ILE 92 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.52 1syxC1 ILE 92 HD13 -0.43 -0.02 -0.16 -0.04 0.88 0.22 1syxC1 ASP 93 H 0.00 0.88 0.30 -0.55 8.40 9.03 1syxC1 ASP 93 HA 0.05 -0.02 0.78 -0.75 4.63 4.69 1syxC1 ASP 93 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 1syxC1 ASP 93 HB3 0.02 0.02 0.23 -0.04 2.70 2.92 1syxC1 LEU 94 H 0.12 0.23 0.17 -0.55 8.37 8.34 1syxC1 LEU 94 HA 0.24 0.23 0.75 -0.75 4.35 4.80 1syxC1 LEU 94 HB2 0.29 -0.04 0.10 -0.04 1.64 1.95 1syxC1 LEU 94 HB3 0.52 -0.01 0.17 -0.04 1.64 2.28 1syxC1 LEU 94 HG 0.17 -0.02 -0.28 -0.04 1.64 1.47 1syxC1 LEU 94 HD13 0.26 0.02 0.02 -0.04 0.93 1.19 1syxC1 LEU 94 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.05 1syxC1 GLY 95 H 0.08 0.02 -0.15 -0.55 8.43 7.84 1syxC1 GLY 95 HA2 0.03 0.04 0.24 -0.51 4.01 3.82 1syxC1 GLY 95 HA3 0.04 0.16 0.48 -0.51 4.01 4.18 1syxC1 THR 96 H 0.08 -0.03 -0.17 -0.55 8.28 7.61 1syxC1 THR 96 HA -0.01 0.29 0.75 -0.75 4.39 4.67 1syxC1 THR 96 HB -0.05 0.05 0.17 -0.04 4.32 4.44 1syxC1 THR 96 HG23 -0.07 0.05 -0.12 -0.04 1.22 1.04 1syxC1 GLY 97 H 0.04 0.01 -0.18 -0.55 8.43 7.76 1syxC1 GLY 97 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 1syxC1 GLY 97 HA3 0.03 0.22 0.65 -0.51 4.01 4.40 1syxC1 ASN 98 H 0.07 0.12 -0.49 -0.55 8.53 7.69 1syxC1 ASN 98 HA 0.07 0.18 0.97 -0.75 4.76 5.23 1syxC1 ASN 98 HB2 0.08 0.08 -0.00 -0.04 2.88 2.99 1syxC1 ASN 98 HB3 0.11 0.02 0.17 -0.04 2.79 3.06 1syxC1 ASN 98 HD21 0.07 0.08 0.02 -0.04 7.03 7.15 1syxC1 ASN 98 HD22 0.08 0.02 0.02 -0.04 7.74 7.82 1syxC1 ASN 99 H 0.06 0.25 0.09 -0.55 8.53 8.38 1syxC1 ASN 99 HA 0.07 0.37 0.71 -0.75 4.76 5.16 1syxC1 ASN 99 HB2 0.04 0.06 0.02 -0.04 2.88 2.95 1syxC1 ASN 99 HB3 0.02 -0.03 -0.08 -0.04 2.79 2.66 1syxC1 ASN 99 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.95 1syxC1 ASN 99 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1syxC1 ASN 100 H 0.09 0.02 -0.22 -0.55 8.53 7.87 1syxC1 ASN 100 HA 0.18 0.14 0.47 -0.75 4.76 4.80 1syxC1 ASN 100 HB2 0.08 -0.00 0.04 -0.04 2.88 2.96 1syxC1 ASN 100 HB3 0.10 0.06 0.03 -0.04 2.79 2.94 1syxC1 ASN 100 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 1syxC1 ASN 100 HD22 0.08 0.02 0.03 -0.04 7.74 7.84 1syxC1 LYS 101 H 0.09 0.20 -0.10 -0.55 8.42 8.06 1syxC1 LYS 101 HA 0.00 0.20 0.85 -0.75 4.32 4.62 1syxC1 LYS 101 HB2 -0.05 0.04 -0.09 -0.04 1.87 1.73 1syxC1 LYS 101 HB3 -0.05 0.10 -0.32 -0.04 1.79 1.49 1syxC1 LYS 101 HG2 0.06 -0.11 -0.06 -0.04 1.46 1.31 1syxC1 LYS 101 HG3 0.03 -0.04 -0.23 -0.04 1.46 1.18 1syxC1 LYS 101 HD2 -0.05 0.07 -0.18 -0.04 1.69 1.50 1syxC1 LYS 101 HD3 0.02 -0.07 -0.11 -0.04 1.68 1.48 1syxC1 LYS 101 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.90 1syxC1 LYS 101 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.80 1syxC1 ILE 102 H -0.14 0.66 0.33 -0.55 8.25 8.55 1syxC1 ILE 102 HA -0.32 0.10 0.93 -0.75 4.18 4.13 1syxC1 ILE 102 HB -0.36 0.00 0.25 -0.04 1.89 1.74 1syxC1 ILE 102 HG12 -0.39 0.00 0.05 -0.04 1.49 1.11 1syxC1 ILE 102 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1syxC1 ILE 102 HG23 -1.41 -0.01 0.02 -0.04 0.93 -0.52 1syxC1 ILE 102 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.77 1syxC1 ASN 103 H 0.20 0.18 0.07 -0.55 8.53 8.44 1syxC1 ASN 103 HA -0.03 0.35 1.06 -0.75 4.76 5.39 1syxC1 ASN 103 HB2 0.10 -0.02 0.25 -0.04 2.88 3.17 1syxC1 ASN 103 HB3 0.06 0.00 -0.01 -0.04 2.79 2.80 1syxC1 ASN 103 HD21 0.14 0.01 0.02 -0.04 7.03 7.17 1syxC1 ASN 103 HD22 0.11 -0.01 0.04 -0.04 7.74 7.84 1syxC1 TRP 104 H -0.32 0.15 -0.06 -0.55 7.97 7.19 1syxC1 TRP 104 HA -0.02 0.15 0.69 -0.75 4.62 4.69 1syxC1 TRP 104 HB2 -0.02 0.01 0.03 -0.04 3.23 3.22 1syxC1 TRP 104 HB3 -0.02 0.06 -0.07 -0.04 3.23 3.16 1syxC1 TRP 104 HD1 -0.05 0.08 -0.46 -0.04 7.22 6.76 1syxC1 TRP 104 HE1 -0.25 -0.02 -0.08 -0.04 10.20 9.80 1syxC1 TRP 104 HE3 -0.04 -0.10 -0.01 -0.04 7.59 7.39 1syxC1 TRP 104 HZ2 -1.28 0.02 0.00 -0.04 7.44 6.14 1syxC1 TRP 104 HZ3 -0.04 0.11 0.16 -0.04 7.13 7.31 1syxC1 TRP 104 HH2 -0.17 0.03 0.07 -0.04 7.19 7.07 1syxC1 ALA 105 H 0.14 0.16 0.04 -0.55 8.40 8.20 1syxC1 ALA 105 HA -0.13 0.12 0.51 -0.75 4.34 4.08 1syxC1 ALA 105 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1syxC1 MET 106 H -0.30 0.31 0.14 -0.55 8.47 8.07 1syxC1 MET 106 HA 0.15 0.12 0.84 -0.75 4.52 4.88 1syxC1 MET 106 HB2 0.13 -0.04 0.03 -0.04 2.15 2.23 1syxC1 MET 106 HB3 -0.08 0.04 -0.02 -0.04 2.03 1.94 1syxC1 MET 106 HG2 -0.47 0.07 0.08 -0.04 2.63 2.27 1syxC1 MET 106 HG3 -0.14 -0.01 0.11 -0.04 2.56 2.48 1syxC1 MET 106 HE3 -0.38 0.02 -0.03 -0.04 2.10 1.66 1syxC1 GLU 107 H 0.08 0.19 0.06 -0.55 8.60 8.38 1syxC1 GLU 107 HA 0.01 0.22 0.46 -0.75 4.29 4.23 1syxC1 GLU 107 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 1syxC1 GLU 107 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 1syxC1 GLU 107 HG2 0.02 0.08 -0.05 -0.04 2.34 2.35 1syxC1 GLU 107 HG3 0.02 -0.05 -0.42 -0.04 2.34 1.86 1syxC1 ASP 108 H 0.06 0.08 -0.33 -0.55 8.40 7.67 1syxC1 ASP 108 HA 0.04 0.16 0.80 -0.75 4.63 4.88 1syxC1 ASP 108 HB2 0.10 0.05 0.06 -0.04 2.71 2.87 1syxC1 ASP 108 HB3 0.10 -0.02 0.12 -0.04 2.70 2.86 1syxC1 LYS 109 H 0.02 0.29 0.10 -0.55 8.42 8.28 1syxC1 LYS 109 HA 0.00 0.12 0.21 -0.75 4.32 3.90 1syxC1 LYS 109 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1syxC1 LYS 109 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 1syxC1 LYS 109 HG2 -0.00 0.09 0.04 -0.04 1.46 1.55 1syxC1 LYS 109 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1syxC1 LYS 109 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 1syxC1 LYS 109 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 1syxC1 LYS 109 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1syxC1 LYS 109 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1syxC1 GLN 110 H 0.02 0.12 -0.04 -0.55 8.47 8.03 1syxC1 GLN 110 HA 0.01 0.12 0.43 -0.75 4.36 4.17 1syxC1 GLN 110 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 1syxC1 GLN 110 HB3 0.02 -0.00 0.01 -0.04 2.02 2.00 1syxC1 GLN 110 HG2 0.01 0.05 -0.00 -0.04 2.40 2.41 1syxC1 GLN 110 HG3 0.01 0.01 -0.07 -0.04 2.39 2.30 1syxC1 GLN 110 HE21 0.02 0.06 -0.01 -0.04 6.97 6.99 1syxC1 GLN 110 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1syxC1 GLU 111 H 0.04 0.07 -0.33 -0.55 8.60 7.83 1syxC1 GLU 111 HA 0.06 0.07 0.42 -0.75 4.29 4.08 1syxC1 GLU 111 HB2 0.09 -0.04 0.06 -0.04 2.09 2.16 1syxC1 GLU 111 HB3 0.14 0.06 -0.08 -0.04 1.99 2.07 1syxC1 GLU 111 HG2 0.15 0.01 -0.00 -0.04 2.34 2.46 1syxC1 GLU 111 HG3 0.08 -0.01 -0.01 -0.04 2.34 2.36 1syxC1 MET 112 H 0.03 0.42 -0.23 -0.55 8.47 8.14 1syxC1 MET 112 HA 0.02 0.02 0.45 -0.75 4.52 4.25 1syxC1 MET 112 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 1syxC1 MET 112 HB3 -0.01 0.14 0.06 -0.04 2.03 2.18 1syxC1 MET 112 HG2 -0.03 0.01 -0.11 -0.04 2.63 2.46 1syxC1 MET 112 HG3 0.02 -0.00 -0.19 -0.04 2.56 2.34 1syxC1 MET 112 HE3 -0.16 0.01 -0.00 -0.04 2.10 1.90 1syxC1 VAL 113 H 0.02 0.45 -0.11 -0.55 8.24 8.04 1syxC1 VAL 113 HA 0.04 0.05 0.46 -0.75 4.13 3.93 1syxC1 VAL 113 HB 0.03 0.07 0.18 -0.04 2.12 2.36 1syxC1 VAL 113 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 1syxC1 VAL 113 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.95 1syxC1 ASP 114 H 0.03 0.58 -0.12 -0.55 8.40 8.34 1syxC1 ASP 114 HA -0.00 0.03 0.39 -0.75 4.63 4.30 1syxC1 ASP 114 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1syxC1 ASP 114 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 1syxC1 ILE 115 H 0.01 0.46 -0.23 -0.55 8.25 7.94 1syxC1 ILE 115 HA -0.06 0.03 0.53 -0.75 4.18 3.92 1syxC1 ILE 115 HB -0.02 0.09 0.18 -0.04 1.89 2.10 1syxC1 ILE 115 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1syxC1 ILE 115 HG13 0.07 0.01 0.05 -0.04 1.21 1.30 1syxC1 ILE 115 HG23 -0.27 -0.01 -0.19 -0.04 0.93 0.42 1syxC1 ILE 115 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 1syxC1 ILE 116 H -0.03 0.61 -0.07 -0.55 8.25 8.21 1syxC1 ILE 116 HA -0.21 -0.01 0.32 -0.75 4.18 3.54 1syxC1 ILE 116 HB 0.10 0.10 0.15 -0.04 1.89 2.19 1syxC1 ILE 116 HG12 0.25 -0.04 -0.04 -0.04 1.49 1.62 1syxC1 ILE 116 HG13 0.07 0.09 0.06 -0.04 1.21 1.39 1syxC1 ILE 116 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.87 1syxC1 ILE 116 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.71 1syxC1 GLU 117 H 0.06 0.60 -0.23 -0.55 8.60 8.48 1syxC1 GLU 117 HA -0.11 0.03 0.38 -0.75 4.29 3.82 1syxC1 GLU 117 HB2 -0.07 0.04 0.07 -0.04 2.09 2.08 1syxC1 GLU 117 HB3 -0.06 0.07 0.10 -0.04 1.99 2.06 1syxC1 GLU 117 HG2 -0.16 -0.02 -0.15 -0.04 2.34 1.97 1syxC1 GLU 117 HG3 -0.49 -0.01 0.03 -0.04 2.34 1.83 1syxC1 THR 118 H -0.07 0.48 -0.23 -0.55 8.28 7.91 1syxC1 THR 118 HA -0.08 -0.01 0.49 -0.75 4.39 4.04 1syxC1 THR 118 HB -0.10 0.07 0.14 -0.04 4.32 4.38 1syxC1 THR 118 HG23 -0.07 0.03 0.02 -0.04 1.22 1.16 1syxC1 VAL 119 H -0.17 0.63 -0.09 -0.55 8.24 8.05 1syxC1 VAL 119 HA -0.17 -0.00 0.31 -0.75 4.13 3.51 1syxC1 VAL 119 HB -0.25 0.12 0.10 -0.04 2.12 2.05 1syxC1 VAL 119 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.58 1syxC1 VAL 119 HG23 -0.65 0.04 -0.12 -0.04 0.95 0.18 1syxC1 TYR 120 H 0.03 0.58 -0.17 -0.55 8.29 8.18 1syxC1 TYR 120 HA -0.37 0.01 0.37 -0.75 4.56 3.82 1syxC1 TYR 120 HB2 0.05 0.04 0.12 -0.04 3.06 3.23 1syxC1 TYR 120 HB3 -0.16 0.10 0.18 -0.04 2.98 3.06 1syxC1 TYR 120 HD2 -0.11 -0.02 -0.03 -0.04 7.15 6.94 1syxC1 TYR 120 HE2 0.04 0.09 -0.06 -0.04 6.85 6.88 1syxC1 ARG 121 H -0.06 0.61 -0.04 -0.55 8.46 8.42 1syxC1 ARG 121 HA -0.29 0.03 0.44 -0.75 4.34 3.75 1syxC1 ARG 121 HB2 -0.10 0.04 0.14 -0.04 1.90 1.94 1syxC1 ARG 121 HB3 -0.10 -0.06 0.02 -0.04 1.80 1.62 1syxC1 ARG 121 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 1syxC1 ARG 121 HG3 -0.03 0.29 0.13 -0.04 1.67 2.02 1syxC1 ARG 121 HD2 -0.09 -0.02 -0.05 -0.04 3.22 3.02 1syxC1 ARG 121 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.07 1syxC1 GLY 122 H -0.16 0.59 -0.17 -0.55 8.43 8.14 1syxC1 GLY 122 HA2 -0.12 -0.01 0.43 -0.51 4.01 3.80 1syxC1 GLY 122 HA3 -0.13 0.06 0.27 -0.51 4.01 3.71 1syxC1 ALA 123 H -0.28 0.71 -0.06 -0.55 8.40 8.23 1syxC1 ALA 123 HA -0.11 0.26 0.31 -0.75 4.34 4.05 1syxC1 ALA 123 HB3 -0.33 -0.01 0.02 -0.04 1.41 1.05 1syxC1 ARG 124 H -0.61 0.56 -0.23 -0.55 8.46 7.63 1syxC1 ARG 124 HA -0.12 0.02 0.48 -0.75 4.34 3.97 1syxC1 ARG 124 HB2 -0.70 0.29 0.18 -0.04 1.90 1.64 1syxC1 ARG 124 HB3 -0.28 -0.02 -0.03 -0.04 1.80 1.43 1syxC1 ARG 124 HG2 -0.10 -0.05 0.10 -0.04 1.67 1.58 1syxC1 ARG 124 HG3 -0.35 0.01 0.05 -0.04 1.67 1.34 1syxC1 ARG 124 HD2 -0.61 0.01 -0.01 -0.04 3.22 2.57 1syxC1 ARG 124 HD3 -0.24 -0.03 -0.00 -0.04 3.22 2.91 1syxC1 LYS 125 H -0.17 0.40 -0.37 -0.55 8.42 7.73 1syxC1 LYS 125 HA -0.06 0.09 0.77 -0.75 4.32 4.38 1syxC1 LYS 125 HB2 -0.08 0.06 0.19 -0.04 1.87 1.99 1syxC1 LYS 125 HB3 -0.05 -0.10 0.22 -0.04 1.79 1.81 1syxC1 LYS 125 HG2 -0.08 -0.03 -0.04 -0.04 1.46 1.28 1syxC1 LYS 125 HG3 -0.12 0.29 0.07 -0.04 1.46 1.66 1syxC1 LYS 125 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.57 1syxC1 LYS 125 HD3 -0.05 -0.05 0.05 -0.04 1.68 1.58 1syxC1 LYS 125 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.91 1syxC1 LYS 125 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.84 1syxC1 GLY 126 H -0.04 0.48 -0.58 -0.55 8.43 7.74 1syxC1 GLY 126 HA2 0.02 0.07 0.28 -0.51 4.01 3.86 1syxC1 GLY 126 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.83 1syxC1 ARG 127 H -0.06 0.49 -0.28 -0.55 8.46 8.06 1syxC1 ARG 127 HA -0.03 -0.01 0.53 -0.75 4.34 4.08 1syxC1 ARG 127 HB2 -0.07 -0.09 -0.19 -0.04 1.90 1.51 1syxC1 ARG 127 HB3 -0.05 0.03 0.09 -0.04 1.80 1.83 1syxC1 ARG 127 HG2 -0.05 0.08 -0.08 -0.04 1.67 1.59 1syxC1 ARG 127 HG3 -0.07 -0.01 0.07 -0.04 1.67 1.62 1syxC1 ARG 127 HD2 -0.04 0.06 0.07 -0.04 3.22 3.26 1syxC1 ARG 127 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.13 1syxC1 GLY 128 H -0.02 0.08 0.20 -0.55 8.43 8.14 1syxC1 GLY 128 HA2 -0.02 0.24 0.81 -0.51 4.01 4.53 1syxC1 GLY 128 HA3 -0.02 0.00 0.36 -0.51 4.01 3.85 1syxC1 LEU 129 H -0.04 0.14 0.03 -0.55 8.37 7.95 1syxC1 LEU 129 HA -0.07 0.30 0.72 -0.75 4.35 4.55 1syxC1 LEU 129 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.55 1syxC1 LEU 129 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1syxC1 LEU 129 HG -0.03 0.02 -0.43 -0.04 1.64 1.16 1syxC1 LEU 129 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1syxC1 LEU 129 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1syxC1 VAL 130 H -0.06 0.43 0.19 -0.55 8.24 8.25 1syxC1 VAL 130 HA -0.05 0.12 0.74 -0.75 4.13 4.19 1syxC1 VAL 130 HB -0.10 0.05 -0.27 -0.04 2.12 1.75 1syxC1 VAL 130 HG13 -0.11 0.01 -0.34 -0.04 0.97 0.48 1syxC1 VAL 130 HG23 -0.09 0.06 -0.03 -0.04 0.95 0.85 1syxC1 VAL 131 H -0.04 0.21 0.11 -0.55 8.24 7.97 1syxC1 VAL 131 HA -0.00 0.12 0.98 -0.75 4.13 4.48 1syxC1 VAL 131 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1syxC1 VAL 131 HG13 -0.00 0.06 -0.12 -0.04 0.97 0.86 1syxC1 VAL 131 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 1syxC1 SER 132 H 0.04 0.51 0.13 -0.55 8.46 8.59 1syxC1 SER 132 HA 0.01 0.12 0.62 -0.75 4.49 4.48 1syxC1 SER 132 HB2 0.20 -0.06 0.06 -0.04 3.95 4.11 1syxC1 SER 132 HB3 0.12 -0.04 -0.01 -0.04 3.93 3.95 1syxC1 PRO 133 HA -0.02 0.07 0.31 -0.51 4.44 4.29 1syxC1 PRO 133 HB2 -0.00 -0.05 0.01 -0.04 2.28 2.20 1syxC1 PRO 133 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1syxC1 PRO 133 HG2 -0.00 -0.00 -0.04 -0.04 2.03 1.95 1syxC1 PRO 133 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1syxC1 PRO 133 HD2 0.03 0.03 0.12 -0.04 3.68 3.82 1syxC1 PRO 133 HD3 -0.01 0.25 0.24 -0.04 3.65 4.08 1syxC1 LYS 134 H -0.02 0.07 -0.30 -0.55 8.42 7.62 1syxC1 LYS 134 HA -0.14 0.15 0.84 -0.75 4.32 4.41 1syxC1 LYS 134 HB2 -0.10 -0.05 -0.06 -0.04 1.87 1.62 1syxC1 LYS 134 HB3 -0.47 -0.03 -0.07 -0.04 1.79 1.18 1syxC1 LYS 134 HG2 -0.37 0.16 -0.12 -0.04 1.46 1.09 1syxC1 LYS 134 HG3 -0.15 0.00 0.02 -0.04 1.46 1.29 1syxC1 LYS 134 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 1syxC1 LYS 134 HD3 -0.16 -0.05 -0.10 -0.04 1.68 1.33 1syxC1 LYS 134 HE2 -0.15 0.12 -0.03 -0.04 2.99 2.89 1syxC1 LYS 134 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1syxC1 ASP 135 H -0.18 0.14 0.11 -0.55 8.40 7.93 1syxC1 ASP 135 HA -0.10 0.17 0.59 -0.75 4.63 4.54 1syxC1 ASP 135 HB2 -0.08 0.04 0.10 -0.04 2.71 2.73 1syxC1 ASP 135 HB3 -0.10 -0.05 0.15 -0.04 2.70 2.65 1syxC1 TYR 136 H 0.06 0.63 0.19 -0.55 8.29 8.61 1syxC1 TYR 136 HA -0.05 0.12 0.72 -0.75 4.56 4.59 1syxC1 TYR 136 HB2 -0.06 0.07 0.16 -0.04 3.06 3.20 1syxC1 TYR 136 HB3 -0.34 -0.06 0.15 -0.04 2.98 2.69 1syxC1 TYR 136 HD2 0.14 0.04 0.04 -0.04 7.15 7.33 1syxC1 TYR 136 HE2 0.18 -0.04 -0.05 -0.04 6.85 6.90 1syxC1 SER 137 H -0.06 0.20 -0.78 -0.55 8.46 7.28 1syxC1 SER 137 HA -0.04 0.03 0.09 -0.75 4.49 3.82 1syxC1 SER 137 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 1syxC1 SER 137 HB3 -0.06 -0.02 -0.42 -0.04 3.93 3.39