============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 9 1.000 16.157 -11.739 6.593 -99.200 -91.000 TYR 12 0.840 15.761 -16.745 5.673 -99.200 -91.000 PHE 13 1.000 13.675 -11.199 0.931 -99.200 -91.000 PHE 24 1.000 11.001 -15.325 2.331 -99.200 -91.000 TYR 28 0.840 1.590 -17.717 6.040 -99.200 -91.000 TYR 41 0.840 -13.179 -25.469 25.396 -99.200 -91.000 TYR 54 0.840 -13.834 -10.311 10.357 -99.200 -91.000 TYR 60 0.840 -5.830 -19.972 19.424 -99.200 -91.000 HIS 72 0.900 -23.502 -14.736 32.266 -99.200 -91.000 TYR 77 0.840 -15.102 -13.280 24.048 -99.200 -91.000 TYR 82 0.840 -3.489 -10.107 28.364 -99.200 -91.000 TYR 86 0.840 13.946 -8.406 22.074 -99.200 -91.000 HIS 87 0.900 12.066 -5.156 25.402 -99.200 -91.000 PHE 92 1.000 3.287 -5.554 20.556 -99.200 -91.000 PHE 106 1.000 -10.996 -0.729 21.429 -99.200 -91.000 TRP 107 1.040 -13.435 3.198 24.074 -99.200 -91.000 TRP6 107 1.020 -11.353 4.304 23.940 -99.200 -91.000 TRP 111 1.040 -9.807 2.129 33.739 -99.200 -91.000 TRP6 111 1.020 -8.765 4.248 33.737 -99.200 -91.000 TYR 116 0.840 -0.799 5.050 30.221 -99.200 -91.000 TYR 135 0.840 -11.277 2.313 18.264 -99.200 -91.000 TRP 136 1.040 -11.355 7.873 16.614 -99.200 -91.000 TRP6 136 1.020 -11.306 6.062 15.098 -99.200 -91.000 TYR 144 0.840 -16.588 5.461 23.802 -99.200 -91.000 TRP 160 1.040 1.698 8.282 10.617 -99.200 -91.000 TRP6 160 1.020 3.443 7.237 9.421 -99.200 -91.000 PHE 165 1.000 -8.604 9.462 21.136 -99.200 -91.000 HIS 176 0.900 -4.413 5.689 30.930 -99.200 -91.000 PHE 181 1.000 1.211 5.984 18.314 -99.200 -91.000 HIS 182 0.900 -7.215 5.200 11.740 -99.200 -91.000 PHE 183 1.000 0.337 2.135 7.924 -99.200 -91.000 TRP 186 1.040 -2.034 -3.208 5.042 -99.200 -91.000 TRP6 186 1.020 -0.420 -3.801 6.657 -99.200 -91.000 HIS 189 0.900 -8.517 -5.176 -2.805 -99.200 -91.000 PHE 201 1.000 1.455 3.391 12.628 -99.200 -91.000 TYR 203 0.840 12.391 2.457 13.953 -99.200 -91.000 TYR 208 0.840 2.157 7.622 23.691 -99.200 -91.000 HIS 221 0.900 -8.176 -1.420 16.069 -99.200 -91.000 PHE 232 1.000 2.733 -1.906 14.981 -99.200 -91.000 TYR 240 0.840 11.881 -3.472 20.991 -99.200 -91.000 TYR 251 0.840 8.554 -21.601 11.697 -99.200 -91.000 TYR 255 0.840 5.367 -22.632 16.835 -99.200 -91.000 HIS 260 0.900 1.142 -16.070 23.052 -99.200 -91.000 TYR 271 0.840 6.616 -16.129 7.227 -99.200 -91.000 PHE 273 1.000 5.025 -5.115 4.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i36A1 SER 897 HA -0.01 -0.03 0.17 -0.75 4.49 3.86 3i36A1 LYS 898 H -0.02 0.19 0.09 -0.55 8.42 8.12 3i36A1 LYS 898 HA -0.02 0.18 0.76 -0.75 4.32 4.48 3i36A1 LYS 898 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 3i36A1 LYS 898 HB3 0.10 -0.22 0.12 -0.04 1.79 1.75 3i36A1 LYS 898 HG2 -0.18 0.10 -0.06 -0.04 1.46 1.27 3i36A1 LYS 898 HG3 -0.45 -0.01 -0.03 -0.04 1.46 0.93 3i36A1 LYS 898 HD2 -0.04 -0.13 0.05 -0.04 1.69 1.53 3i36A1 LYS 898 HD3 -0.10 0.12 -0.07 -0.04 1.68 1.60 3i36A1 LYS 898 HE2 -1.21 -0.03 -0.02 -0.04 2.99 1.69 3i36A1 LYS 898 HE3 -0.22 0.00 -0.03 -0.04 2.99 2.70 3i36A1 LEU 899 H -0.01 0.08 -0.15 -0.55 8.37 7.75 3i36A1 LEU 899 HA 0.01 0.14 0.61 -0.75 4.35 4.36 3i36A1 LEU 899 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 3i36A1 LEU 899 HB3 0.00 0.02 -0.14 -0.04 1.64 1.48 3i36A1 LEU 899 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 3i36A1 LEU 899 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 3i36A1 LEU 899 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 3i36A1 ILE 900 H -0.02 0.76 0.38 -0.55 8.25 8.83 3i36A1 ILE 900 HA -0.03 0.19 0.93 -0.75 4.18 4.51 3i36A1 ILE 900 HB 0.04 -0.10 0.09 -0.04 1.89 1.89 3i36A1 ILE 900 HG12 -0.26 0.17 -0.23 -0.04 1.49 1.13 3i36A1 ILE 900 HG13 -1.18 -0.08 -0.07 -0.04 1.21 -0.16 3i36A1 ILE 900 HG23 -0.01 0.05 -0.20 -0.04 0.93 0.72 3i36A1 ILE 900 HD13 -0.17 0.06 -0.20 -0.04 0.88 0.52 3i36A1 ARG 901 H 0.02 0.17 0.11 -0.55 8.46 8.21 3i36A1 ARG 901 HA 0.02 0.24 0.77 -0.75 4.34 4.62 3i36A1 ARG 901 HB2 0.03 -0.08 0.13 -0.04 1.90 1.94 3i36A1 ARG 901 HB3 0.02 0.02 0.15 -0.04 1.80 1.96 3i36A1 ARG 901 HG2 0.01 0.12 0.04 -0.04 1.67 1.80 3i36A1 ARG 901 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 3i36A1 ARG 901 HD2 0.01 0.04 0.01 -0.04 3.22 3.25 3i36A1 ARG 901 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 3i36A1 VAL 902 H 0.02 0.94 0.32 -0.55 8.24 8.97 3i36A1 VAL 902 HA 0.08 0.00 0.33 -0.75 4.13 3.79 3i36A1 VAL 902 HB -0.00 -0.00 0.05 -0.04 2.12 2.12 3i36A1 VAL 902 HG13 -0.06 0.02 -0.25 -0.04 0.97 0.64 3i36A1 VAL 902 HG23 0.00 0.08 0.07 -0.04 0.95 1.06 3i36A1 GLU 903 H 0.04 0.18 -0.17 -0.55 8.60 8.10 3i36A1 GLU 903 HA 0.04 0.11 0.39 -0.75 4.29 4.08 3i36A1 GLU 903 HB2 0.03 0.03 0.10 -0.04 2.09 2.20 3i36A1 GLU 903 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 3i36A1 GLU 903 HG2 0.02 0.00 0.02 -0.04 2.34 2.35 3i36A1 GLU 903 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 3i36A1 ASN 904 H 0.08 0.49 -0.58 -0.55 8.53 7.98 3i36A1 ASN 904 HA 0.07 0.18 0.91 -0.75 4.76 5.16 3i36A1 ASN 904 HB2 0.06 0.04 0.05 -0.04 2.88 2.99 3i36A1 ASN 904 HB3 0.06 -0.04 0.13 -0.04 2.79 2.89 3i36A1 ASN 904 HD21 0.02 0.04 -0.02 -0.04 7.03 7.04 3i36A1 ASN 904 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 3i36A1 PHE 905 H 0.22 0.52 -0.12 -0.55 8.34 8.40 3i36A1 PHE 905 HA 0.14 0.04 0.22 -0.75 4.62 4.26 3i36A1 PHE 905 HB2 0.03 0.06 -0.01 -0.04 3.15 3.18 3i36A1 PHE 905 HB3 0.05 0.09 0.08 -0.04 3.06 3.24 3i36A1 PHE 905 HD2 0.00 0.04 -0.18 -0.04 7.28 7.10 3i36A1 PHE 905 HE2 0.16 0.02 -0.03 -0.04 7.38 7.48 3i36A1 PHE 905 HZ 0.38 -0.04 0.04 -0.04 7.32 7.66 3i36A1 GLU 906 H 0.18 0.27 -0.14 -0.55 8.60 8.36 3i36A1 GLU 906 HA 0.11 0.05 0.36 -0.75 4.29 4.05 3i36A1 GLU 906 HB2 0.08 0.07 0.07 -0.04 2.09 2.27 3i36A1 GLU 906 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 3i36A1 GLU 906 HG2 0.04 0.01 -0.16 -0.04 2.34 2.19 3i36A1 GLU 906 HG3 0.03 -0.07 0.05 -0.04 2.34 2.31 3i36A1 ALA 907 H 0.06 0.19 -0.28 -0.55 8.40 7.83 3i36A1 ALA 907 HA 0.02 0.05 0.42 -0.75 4.34 4.07 3i36A1 ALA 907 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 3i36A1 TYR 908 H 0.09 0.46 -0.18 -0.55 8.29 8.11 3i36A1 TYR 908 HA -0.11 0.03 0.43 -0.75 4.56 4.16 3i36A1 TYR 908 HB2 -0.08 0.02 0.07 -0.04 3.06 3.03 3i36A1 TYR 908 HB3 -0.23 0.10 0.19 -0.04 2.98 2.99 3i36A1 TYR 908 HD2 -0.59 0.07 -0.04 -0.04 7.15 6.55 3i36A1 TYR 908 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.85 3i36A1 PHE 909 H -0.09 0.69 -0.13 -0.55 8.34 8.26 3i36A1 PHE 909 HA -0.38 -0.03 0.32 -0.75 4.62 3.79 3i36A1 PHE 909 HB2 -0.40 0.03 0.07 -0.04 3.15 2.81 3i36A1 PHE 909 HB3 -0.08 0.14 0.16 -0.04 3.06 3.23 3i36A1 PHE 909 HD2 0.18 0.03 -0.24 -0.04 7.28 7.21 3i36A1 PHE 909 HE2 0.04 -0.03 -0.25 -0.04 7.38 7.09 3i36A1 PHE 909 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.25 3i36A1 LYS 910 H 0.09 0.60 -0.09 -0.55 8.42 8.46 3i36A1 LYS 910 HA 0.08 -0.00 0.43 -0.75 4.32 4.07 3i36A1 LYS 911 H -0.17 0.58 -0.22 -0.55 8.42 8.06 3i36A1 LYS 911 HA -0.15 -0.00 0.44 -0.75 4.32 3.86 3i36A1 LYS 911 HB2 -0.12 0.08 0.15 -0.04 1.87 1.94 3i36A1 LYS 911 HB3 -0.30 0.19 0.21 -0.04 1.79 1.85 3i36A1 LYS 911 HG2 -0.19 -0.04 -0.14 -0.04 1.46 1.05 3i36A1 LYS 911 HG3 -0.11 -0.04 0.05 -0.04 1.46 1.32 3i36A1 LYS 911 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.56 3i36A1 LYS 911 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 3i36A1 LYS 911 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 3i36A1 LYS 911 HE3 -0.05 0.09 -0.03 -0.04 2.99 2.95 3i36A1 GLN 912 H -0.69 0.59 -0.14 -0.55 8.47 7.69 3i36A1 GLN 912 HA -0.59 -0.02 0.40 -0.75 4.36 3.40 3i36A1 GLN 912 HB2 -2.00 0.12 0.08 -0.04 2.15 0.31 3i36A1 GLN 912 HB3 -2.27 -0.18 -0.03 -0.04 2.02 -0.50 3i36A1 GLN 912 HG2 -1.32 0.29 0.02 -0.04 2.40 1.36 3i36A1 GLN 912 HG3 -1.24 -0.05 -0.09 -0.04 2.39 0.97 3i36A1 GLN 912 HE21 -0.11 0.05 -0.04 -0.04 6.97 6.82 3i36A1 GLN 912 HE22 -0.10 -0.00 -0.18 -0.04 7.69 7.37 3i36A1 GLN 913 H -0.48 0.42 -0.41 -0.55 8.47 7.46 3i36A1 GLN 913 HA -0.15 -0.04 0.62 -0.75 4.36 4.04 3i36A1 GLN 913 HB2 -0.37 0.11 0.08 -0.04 2.15 1.93 3i36A1 GLN 913 HB3 -0.10 0.12 0.12 -0.04 2.02 2.11 3i36A1 GLN 913 HG2 0.01 -0.08 0.02 -0.04 2.40 2.31 3i36A1 GLN 913 HG3 0.02 -0.05 0.06 -0.04 2.39 2.39 3i36A1 GLN 913 HE21 0.32 0.01 -0.03 -0.04 6.97 7.22 3i36A1 GLN 913 HE22 0.21 -0.03 -0.02 -0.04 7.69 7.81 3i36A1 ALA 914 H -0.20 0.36 -0.32 -0.55 8.40 7.70 3i36A1 ALA 914 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 3i36A1 ALA 914 HB3 -0.09 0.05 0.13 -0.04 1.41 1.46 3i36A1 ASP 915 H -0.03 0.13 0.19 -0.55 8.40 8.14 3i36A1 ASP 915 HA -0.02 0.03 0.39 -0.75 4.63 4.28 3i36A1 ASP 915 HB2 -0.04 0.09 -0.10 -0.04 2.71 2.62 3i36A1 ASP 915 HB3 -0.02 0.04 0.18 -0.04 2.70 2.85 3i36A1 SER 916 H -0.01 0.09 0.00 -0.55 8.46 7.99 3i36A1 SER 916 HA 0.01 0.01 0.31 -0.75 4.49 4.07 3i36A1 SER 916 HB2 0.01 -0.06 -0.16 -0.04 3.95 3.69 3i36A1 SER 916 HB3 0.01 0.21 -0.09 -0.04 3.93 4.02 3i36A1 ASN 917 H -0.02 0.54 -0.24 -0.55 8.53 8.26 3i36A1 ASN 917 HA -0.01 0.12 0.44 -0.75 4.76 4.55 3i36A1 ASN 917 HB2 0.08 0.22 -0.09 -0.04 2.88 3.04 3i36A1 ASN 917 HB3 0.21 -0.16 0.20 -0.04 2.79 3.00 3i36A1 ASN 917 HD21 0.07 -0.01 -0.06 -0.04 7.03 6.99 3i36A1 ASN 917 HD22 0.06 0.00 -0.10 -0.04 7.74 7.66 3i36A1 CYS 918 H -0.05 0.52 -0.38 -0.55 8.50 8.04 3i36A1 CYS 918 HA -0.00 0.03 0.29 -0.75 4.58 4.15 3i36A1 CYS 918 HB2 -0.03 0.25 0.17 -0.04 2.97 3.32 3i36A1 CYS 918 HB3 -0.07 -0.02 0.08 -0.04 2.97 2.91 3i36A1 GLY 919 H -0.19 0.32 -0.08 -0.55 8.43 7.94 3i36A1 GLY 919 HA2 -0.10 0.05 0.38 -0.51 4.01 3.83 3i36A1 GLY 919 HA3 -0.28 0.04 0.32 -0.51 4.01 3.58 3i36A1 PHE 920 H -0.27 0.44 -0.12 -0.55 8.34 7.84 3i36A1 PHE 920 HA 0.18 -0.00 0.52 -0.75 4.62 4.57 3i36A1 PHE 920 HB2 -0.00 0.16 0.11 -0.04 3.15 3.37 3i36A1 PHE 920 HB3 0.19 -0.07 -0.05 -0.04 3.06 3.10 3i36A1 PHE 920 HD2 -0.00 0.00 -0.04 -0.04 7.28 7.20 3i36A1 PHE 920 HE2 -0.59 0.01 -0.07 -0.04 7.38 6.69 3i36A1 PHE 920 HZ -0.76 -0.03 -0.01 -0.04 7.32 6.48 3i36A1 ALA 921 H 0.13 0.86 -0.08 -0.55 8.40 8.76 3i36A1 ALA 921 HA 0.14 -0.08 0.45 -0.75 4.34 4.10 3i36A1 ALA 921 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 3i36A1 GLU 922 H 0.06 0.57 -0.16 -0.55 8.60 8.52 3i36A1 GLU 922 HA 0.05 0.02 0.46 -0.75 4.29 4.06 3i36A1 GLU 922 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3i36A1 GLU 922 HB3 0.02 0.12 0.18 -0.04 1.99 2.27 3i36A1 GLU 922 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.11 3i36A1 GLU 922 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3i36A1 GLU 923 H 0.14 0.54 -0.07 -0.55 8.60 8.67 3i36A1 GLU 923 HA 0.17 0.03 0.43 -0.75 4.29 4.17 3i36A1 GLU 923 HB2 0.39 0.09 0.20 -0.04 2.09 2.73 3i36A1 GLU 923 HB3 0.50 -0.08 -0.01 -0.04 1.99 2.36 3i36A1 GLU 923 HG2 0.16 -0.02 0.04 -0.04 2.34 2.47 3i36A1 GLU 923 HG3 0.17 0.17 0.09 -0.04 2.34 2.72 3i36A1 TYR 924 H 0.09 0.62 -0.18 -0.55 8.29 8.26 3i36A1 TYR 924 HA -0.45 0.03 0.32 -0.75 4.56 3.70 3i36A1 TYR 924 HB2 -0.44 0.01 0.09 -0.04 3.06 2.67 3i36A1 TYR 924 HB3 -0.10 0.08 0.11 -0.04 2.98 3.03 3i36A1 TYR 924 HD2 -0.37 -0.00 -0.08 -0.04 7.15 6.65 3i36A1 TYR 924 HE2 0.02 0.09 -0.13 -0.04 6.85 6.79 3i36A1 GLU 925 H 0.07 0.59 -0.16 -0.55 8.60 8.55 3i36A1 GLU 925 HA -0.07 0.00 0.49 -0.75 4.29 3.96 3i36A1 GLU 925 HB2 0.05 -0.01 0.14 -0.04 2.09 2.22 3i36A1 GLU 925 HB3 0.04 0.10 0.20 -0.04 1.99 2.28 3i36A1 GLU 925 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 3i36A1 GLU 925 HG3 0.01 0.01 -0.22 -0.04 2.34 2.09 3i36A1 ASP 926 H 0.06 0.51 -0.28 -0.55 8.40 8.14 3i36A1 ASP 926 HA 0.05 -0.00 0.44 -0.75 4.63 4.37 3i36A1 ASP 926 HB2 0.27 0.20 0.20 -0.04 2.71 3.34 3i36A1 ASP 926 HB3 0.28 -0.08 0.01 -0.04 2.70 2.88 3i36A1 LEU 927 H -0.10 0.33 -0.47 -0.55 8.37 7.58 3i36A1 LEU 927 HA -0.14 0.04 0.61 -0.75 4.35 4.11 3i36A1 LEU 927 HB2 -0.43 0.20 0.11 -0.04 1.64 1.48 3i36A1 LEU 927 HB3 -0.29 0.00 0.03 -0.04 1.64 1.34 3i36A1 LEU 927 HG -0.23 0.12 -0.02 -0.04 1.64 1.47 3i36A1 LEU 927 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.62 3i36A1 LEU 927 HD23 -0.56 0.01 -0.04 -0.04 0.89 0.25 3i36A1 LYS 928 H -0.15 0.45 -0.44 -0.55 8.42 7.74 3i36A1 LYS 928 HA -0.23 0.02 0.14 -0.75 4.32 3.50 3i36A1 LYS 928 HB2 -0.13 0.03 0.22 -0.04 1.87 1.95 3i36A1 LYS 928 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.80 3i36A1 LYS 928 HG2 -0.06 -0.01 -0.15 -0.04 1.46 1.20 3i36A1 LYS 928 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.35 3i36A1 LYS 928 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 3i36A1 LYS 928 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 3i36A1 LYS 928 HE2 -0.03 0.10 0.03 -0.04 2.99 3.05 3i36A1 LYS 928 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3i36A1 LEU 929 H -0.08 0.15 -0.24 -0.55 8.37 7.65 3i36A1 LEU 929 HA -0.06 0.16 0.56 -0.75 4.35 4.25 3i36A1 LEU 929 HB2 -0.04 0.03 -0.01 -0.04 1.64 1.58 3i36A1 LEU 929 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 3i36A1 LEU 929 HG -0.03 0.00 -0.02 -0.04 1.64 1.54 3i36A1 LEU 929 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 3i36A1 LEU 929 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 3i36A1 ILE 930 H -0.16 0.56 -0.30 -0.55 8.25 7.79 3i36A1 ILE 930 HA -0.21 -0.07 0.35 -0.75 4.18 3.49 3i36A1 ILE 930 HB -0.38 0.11 0.13 -0.04 1.89 1.71 3i36A1 ILE 930 HG12 -0.21 0.06 0.11 -0.04 1.49 1.42 3i36A1 ILE 930 HG13 -0.54 -0.06 0.07 -0.04 1.21 0.63 3i36A1 ILE 930 HG23 -0.98 -0.01 -0.13 -0.04 0.93 -0.23 3i36A1 ILE 930 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.73 3i36A1 GLY 931 H -0.20 0.07 0.19 -0.55 8.43 7.94 3i36A1 GLY 931 HA2 -0.31 -0.05 0.36 -0.51 4.01 3.51 3i36A1 GLY 931 HA3 -0.24 0.42 0.38 -0.51 4.01 4.06 3i36A1 ILE 932 H -0.11 0.40 -0.46 -0.55 8.25 7.53 3i36A1 ILE 932 HA 0.07 0.13 0.10 -0.75 4.18 3.72 3i36A1 ILE 932 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 3i36A1 ILE 932 HG12 -0.05 0.27 0.09 -0.04 1.49 1.76 3i36A1 ILE 932 HG13 -0.04 -0.04 -0.21 -0.04 1.21 0.89 3i36A1 ILE 932 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 3i36A1 ILE 932 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 3i36A1 SER 933 H -0.14 0.03 -0.34 -0.55 8.46 7.46 3i36A1 SER 933 HA -0.06 0.17 0.73 -0.75 4.49 4.58 3i36A1 SER 933 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 3i36A1 SER 933 HB3 -0.06 -0.02 0.03 -0.04 3.93 3.84 3i36A1 LEU 934 H -0.41 0.56 -0.27 -0.55 8.37 7.70 3i36A1 LEU 934 HA -0.23 0.02 0.56 -0.75 4.35 3.95 3i36A1 LEU 934 HB2 -1.45 0.18 0.15 -0.04 1.64 0.49 3i36A1 LEU 934 HB3 -0.41 -0.09 0.06 -0.04 1.64 1.16 3i36A1 LEU 934 HG -0.40 -0.15 0.07 -0.04 1.64 1.11 3i36A1 LEU 934 HD13 -0.56 0.02 0.09 -0.04 0.93 0.44 3i36A1 LEU 934 HD23 -0.19 -0.03 0.07 -0.04 0.89 0.70 3i36A1 PRO 935 HA -0.37 0.07 0.41 -0.51 4.44 4.03 3i36A1 PRO 935 HB2 -0.36 -0.09 0.11 -0.04 2.28 1.90 3i36A1 PRO 935 HB3 -1.28 -0.01 0.13 -0.04 2.02 0.82 3i36A1 PRO 935 HG2 -0.12 0.02 0.13 -0.04 2.03 2.02 3i36A1 PRO 935 HG3 -0.17 0.08 0.13 -0.04 2.03 2.03 3i36A1 PRO 935 HD2 -0.14 0.04 0.28 -0.04 3.68 3.82 3i36A1 PRO 935 HD3 -0.14 0.32 0.34 -0.04 3.65 4.12 3i36A1 LYS 936 H -0.28 0.18 0.05 -0.55 8.42 7.82 3i36A1 LYS 936 HA 0.03 0.13 0.83 -0.75 4.32 4.56 3i36A1 LYS 936 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3i36A1 LYS 936 HB3 0.04 0.15 -0.05 -0.04 1.79 1.89 3i36A1 LYS 936 HG2 0.26 0.09 -0.30 -0.04 1.46 1.47 3i36A1 LYS 936 HG3 0.12 0.06 -0.26 -0.04 1.46 1.34 3i36A1 LYS 936 HD2 0.03 -0.06 -0.09 -0.04 1.69 1.53 3i36A1 LYS 936 HD3 0.17 0.08 -0.06 -0.04 1.68 1.82 3i36A1 LYS 936 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 3i36A1 LYS 936 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 3i36A1 TYR 937 H -0.20 0.15 -0.07 -0.55 8.29 7.61 3i36A1 TYR 937 HA 0.02 0.12 0.30 -0.75 4.56 4.25 3i36A1 TYR 937 HB2 0.03 0.01 0.09 -0.04 3.06 3.14 3i36A1 TYR 937 HB3 0.02 0.03 -0.01 -0.04 2.98 2.97 3i36A1 TYR 937 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 3i36A1 TYR 937 HE2 0.01 0.05 0.01 -0.04 6.85 6.88 3i36A1 ALA 938 H 0.15 0.13 -0.10 -0.55 8.40 8.03 3i36A1 ALA 938 HA 0.06 0.02 0.34 -0.75 4.34 3.99 3i36A1 ALA 938 HB3 0.20 0.04 0.01 -0.04 1.41 1.62 3i36A1 ALA 939 H 0.11 0.12 -0.36 -0.55 8.40 7.72 3i36A1 ALA 939 HA -0.48 0.05 0.26 -0.75 4.34 3.41 3i36A1 ALA 939 HB3 0.12 0.06 0.02 -0.04 1.41 1.57 3i36A1 GLU 940 H 0.01 0.26 -0.63 -0.55 8.60 7.69 3i36A1 GLU 940 HA -0.02 0.15 0.62 -0.75 4.29 4.28 3i36A1 GLU 940 HB2 0.10 0.02 0.07 -0.04 2.09 2.23 3i36A1 GLU 940 HB3 0.04 -0.10 0.07 -0.04 1.99 1.96 3i36A1 GLU 940 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.29 3i36A1 GLU 940 HG3 0.04 0.07 -0.15 -0.04 2.34 2.26 3i36A1 ILE 941 H -0.07 0.39 -0.17 -0.55 8.25 7.85 3i36A1 ILE 941 HA -0.02 0.01 0.53 -0.75 4.18 3.94 3i36A1 ILE 941 HB -0.09 0.13 0.13 -0.04 1.89 2.02 3i36A1 ILE 941 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 3i36A1 ILE 941 HG13 0.01 0.29 0.13 -0.04 1.21 1.59 3i36A1 ILE 941 HG23 0.01 -0.10 -0.01 -0.04 0.93 0.78 3i36A1 ILE 941 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 3i36A1 ALA 942 H -0.02 0.13 0.21 -0.55 8.40 8.17 3i36A1 ALA 942 HA -0.03 0.14 0.32 -0.75 4.34 4.03 3i36A1 ALA 942 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 3i36A1 GLU 943 H -0.02 0.04 -0.18 -0.55 8.60 7.89 3i36A1 GLU 943 HA -0.03 0.07 0.32 -0.75 4.29 3.90 3i36A1 GLU 943 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 3i36A1 GLU 943 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 3i36A1 GLU 943 HG2 -0.11 -0.03 0.01 -0.04 2.34 2.18 3i36A1 GLU 943 HG3 -0.07 0.05 0.02 -0.04 2.34 2.30 3i36A1 ASN 944 H -0.11 0.39 -0.49 -0.55 8.53 7.77 3i36A1 ASN 944 HA -0.12 0.13 0.67 -0.75 4.76 4.68 3i36A1 ASN 944 HB2 -0.45 0.21 0.00 -0.04 2.88 2.61 3i36A1 ASN 944 HB3 -1.23 -0.03 -0.02 -0.04 2.79 1.47 3i36A1 ASN 944 HD21 -0.03 -0.14 -0.00 -0.04 7.03 6.81 3i36A1 ASN 944 HD22 -0.34 0.53 0.07 -0.04 7.74 7.95 3i36A1 ARG 945 H -0.08 0.38 -0.19 -0.55 8.46 8.01 3i36A1 ARG 945 HA -0.07 0.20 0.28 -0.75 4.34 4.00 3i36A1 ARG 945 HB2 -0.03 0.03 0.12 -0.04 1.90 1.97 3i36A1 ARG 945 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 3i36A1 ARG 945 HG2 -0.03 0.02 0.01 -0.04 1.67 1.62 3i36A1 ARG 945 HG3 -0.06 0.20 -0.28 -0.04 1.67 1.50 3i36A1 ARG 945 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.14 3i36A1 ARG 945 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 3i36A1 GLY 946 H -0.03 0.18 -0.32 -0.55 8.43 7.71 3i36A1 GLY 946 HA2 -0.02 0.11 0.39 -0.51 4.01 3.99 3i36A1 GLY 946 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.71 3i36A1 LYS 947 H 0.00 0.56 -0.63 -0.55 8.42 7.80 3i36A1 LYS 947 HA 0.04 0.02 0.64 -0.75 4.32 4.27 3i36A1 LYS 947 HB2 0.23 0.19 0.03 -0.04 1.87 2.28 3i36A1 LYS 947 HB3 0.19 -0.10 0.11 -0.04 1.79 1.95 3i36A1 LYS 947 HG2 0.07 -0.05 -0.06 -0.04 1.46 1.38 3i36A1 LYS 947 HG3 0.04 -0.01 -0.05 -0.04 1.46 1.40 3i36A1 LYS 947 HD2 0.19 -0.04 0.00 -0.04 1.69 1.80 3i36A1 LYS 947 HD3 0.23 0.08 0.01 -0.04 1.68 1.97 3i36A1 LYS 947 HE2 0.07 -0.07 -0.01 -0.04 2.99 2.95 3i36A1 LYS 947 HE3 0.04 0.18 -0.03 -0.04 2.99 3.15 3i36A1 ASN 948 H 0.02 0.42 -0.32 -0.55 8.53 8.10 3i36A1 ASN 948 HA 0.04 0.06 0.92 -0.75 4.76 5.03 3i36A1 ASN 948 HB2 0.01 0.12 0.06 -0.04 2.88 3.03 3i36A1 ASN 948 HB3 0.04 0.07 -0.06 -0.04 2.79 2.79 3i36A1 ASN 948 HD21 -0.05 0.17 0.02 -0.04 7.03 7.14 3i36A1 ASN 948 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.69 3i36A1 ARG 949 H -0.08 0.17 0.15 -0.55 8.46 8.15 3i36A1 ARG 949 HA -0.23 0.07 0.41 -0.75 4.34 3.84 3i36A1 ARG 949 HB2 -0.22 0.12 0.11 -0.04 1.90 1.87 3i36A1 ARG 949 HB3 -0.32 -0.07 0.17 -0.04 1.80 1.53 3i36A1 ARG 949 HG2 -1.83 -0.10 -0.23 -0.04 1.67 -0.53 3i36A1 ARG 949 HG3 -0.48 -0.02 0.01 -0.04 1.67 1.13 3i36A1 ARG 949 HD2 -0.14 0.06 -0.03 -0.04 3.22 3.07 3i36A1 ARG 949 HD3 -0.21 -0.09 -0.02 -0.04 3.22 2.87 3i36A1 TYR 950 H -0.04 0.19 0.02 -0.55 8.29 7.91 3i36A1 TYR 950 HA -0.00 0.20 0.90 -0.75 4.56 4.91 3i36A1 TYR 950 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 3i36A1 TYR 950 HB3 -0.01 -0.06 0.01 -0.04 2.98 2.88 3i36A1 TYR 950 HD2 -0.01 0.03 0.02 -0.04 7.15 7.14 3i36A1 TYR 950 HE2 -0.01 -0.08 -0.19 -0.04 6.85 6.53 3i36A1 ASN 951 H 0.10 0.17 0.08 -0.55 8.53 8.34 3i36A1 ASN 951 HA 0.04 0.20 0.24 -0.75 4.76 4.48 3i36A1 ASN 951 HB2 0.03 0.04 0.09 -0.04 2.88 3.00 3i36A1 ASN 951 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 3i36A1 ASN 951 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 3i36A1 ASN 951 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 3i36A1 ASN 952 H 0.09 -0.03 -0.44 -0.55 8.53 7.60 3i36A1 ASN 952 HA 0.03 0.27 0.83 -0.75 4.76 5.13 3i36A1 ASN 952 HB2 0.01 0.04 0.13 -0.04 2.88 3.02 3i36A1 ASN 952 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 3i36A1 ASN 952 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.87 3i36A1 ASN 952 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 3i36A1 VAL 953 H 0.08 0.48 -0.42 -0.55 8.24 7.83 3i36A1 VAL 953 HA -0.02 0.20 0.77 -0.75 4.13 4.32 3i36A1 VAL 953 HB 0.15 -0.06 0.19 -0.04 2.12 2.35 3i36A1 VAL 953 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 3i36A1 VAL 953 HG23 -0.00 -0.06 -0.19 -0.04 0.95 0.65 3i36A1 LEU 954 H -0.08 0.24 -0.11 -0.55 8.37 7.87 3i36A1 LEU 954 HA 0.02 0.21 0.90 -0.75 4.35 4.73 3i36A1 LEU 954 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.49 3i36A1 LEU 954 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 3i36A1 LEU 954 HG 0.01 -0.11 -0.35 -0.04 1.64 1.15 3i36A1 LEU 954 HD13 0.02 0.00 -0.10 -0.04 0.93 0.82 3i36A1 LEU 954 HD23 0.04 0.07 -0.20 -0.04 0.89 0.75 3i36A1 PRO 955 HA -0.21 0.09 0.41 -0.51 4.44 4.22 3i36A1 PRO 955 HB2 -0.04 0.13 -0.00 -0.04 2.28 2.32 3i36A1 PRO 955 HB3 -0.10 -0.00 0.04 -0.04 2.02 1.92 3i36A1 PRO 955 HG2 0.19 -0.12 0.09 -0.04 2.03 2.15 3i36A1 PRO 955 HG3 -0.08 0.11 0.16 -0.04 2.03 2.17 3i36A1 PRO 955 HD2 0.15 0.08 0.24 -0.04 3.68 4.10 3i36A1 PRO 955 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 3i36A1 TYR 956 H -0.31 0.22 0.15 -0.55 8.29 7.80 3i36A1 TYR 956 HA -0.04 0.17 0.66 -0.75 4.56 4.60 3i36A1 TYR 956 HB2 -0.03 0.05 0.03 -0.04 3.06 3.08 3i36A1 TYR 956 HB3 -0.06 -0.10 0.04 -0.04 2.98 2.82 3i36A1 TYR 956 HD2 -0.05 0.04 -0.40 -0.04 7.15 6.70 3i36A1 TYR 956 HE2 -0.05 0.13 -0.20 -0.04 6.85 6.68 3i36A1 ASP 957 H 0.07 0.62 0.33 -0.55 8.40 8.87 3i36A1 ASP 957 HA 0.08 0.06 0.41 -0.75 4.63 4.43 3i36A1 ASP 957 HB2 -0.00 0.06 0.10 -0.04 2.71 2.82 3i36A1 ASP 957 HB3 0.06 0.04 0.03 -0.04 2.70 2.78 3i36A1 ILE 958 H 0.06 0.12 -0.20 -0.55 8.25 7.67 3i36A1 ILE 958 HA 0.04 0.03 0.26 -0.75 4.18 3.76 3i36A1 ILE 958 HB -0.03 -0.08 0.13 -0.04 1.89 1.87 3i36A1 ILE 958 HG12 -0.01 0.07 0.06 -0.04 1.49 1.56 3i36A1 ILE 958 HG13 0.00 -0.04 0.13 -0.04 1.21 1.26 3i36A1 ILE 958 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 3i36A1 ILE 958 HD13 -0.05 -0.01 0.05 -0.04 0.88 0.83 3i36A1 SER 959 H 0.11 0.25 -0.46 -0.55 8.46 7.81 3i36A1 SER 959 HA 0.21 0.17 0.98 -0.75 4.49 5.09 3i36A1 SER 959 HB2 0.32 0.10 0.28 -0.04 3.95 4.61 3i36A1 SER 959 HB3 0.16 -0.03 0.02 -0.04 3.93 4.03 3i36A1 ARG 960 H 0.09 0.14 -0.01 -0.55 8.46 8.13 3i36A1 ARG 960 HA -0.04 0.17 0.59 -0.75 4.34 4.30 3i36A1 ARG 960 HB2 -0.06 0.07 0.16 -0.04 1.90 2.03 3i36A1 ARG 960 HB3 0.04 0.09 -0.04 -0.04 1.80 1.85 3i36A1 ARG 960 HG2 0.08 0.12 0.12 -0.04 1.67 1.95 3i36A1 ARG 960 HG3 0.04 0.03 -0.33 -0.04 1.67 1.37 3i36A1 ARG 960 HD2 0.11 0.05 -0.07 -0.04 3.22 3.27 3i36A1 ARG 960 HD3 0.13 -0.13 -0.09 -0.04 3.22 3.09 3i36A1 VAL 961 H -0.22 0.53 0.25 -0.55 8.24 8.25 3i36A1 VAL 961 HA -0.22 0.07 0.61 -0.75 4.13 3.83 3i36A1 VAL 961 HB -0.29 -0.04 0.03 -0.04 2.12 1.78 3i36A1 VAL 961 HG13 -0.21 -0.00 -0.23 -0.04 0.97 0.49 3i36A1 VAL 961 HG23 -0.86 -0.00 -0.27 -0.04 0.95 -0.23 3i36A1 LYS 962 H 0.10 0.17 0.16 -0.55 8.42 8.30 3i36A1 LYS 962 HA 0.00 0.29 0.91 -0.75 4.32 4.77 3i36A1 LYS 962 HB2 0.08 -0.04 0.13 -0.04 1.87 2.00 3i36A1 LYS 962 HB3 0.05 0.00 0.02 -0.04 1.79 1.82 3i36A1 LYS 962 HG2 0.06 -0.05 -0.11 -0.04 1.46 1.32 3i36A1 LYS 962 HG3 0.08 0.18 -0.18 -0.04 1.46 1.51 3i36A1 LYS 962 HD2 0.07 -0.01 0.00 -0.04 1.69 1.70 3i36A1 LYS 962 HD3 0.06 -0.08 -0.02 -0.04 1.68 1.60 3i36A1 LYS 962 HE2 0.08 -0.08 -0.02 -0.04 2.99 2.93 3i36A1 LYS 962 HE3 0.09 0.17 -0.01 -0.04 2.99 3.19 3i36A1 LEU 963 H 0.01 0.71 0.29 -0.55 8.37 8.83 3i36A1 LEU 963 HA 0.03 0.11 0.62 -0.75 4.35 4.36 3i36A1 LEU 963 HB2 0.03 0.19 0.01 -0.04 1.64 1.82 3i36A1 LEU 963 HB3 0.04 -0.15 0.05 -0.04 1.64 1.53 3i36A1 LEU 963 HG -0.05 0.17 -0.22 -0.04 1.64 1.49 3i36A1 LEU 963 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.72 3i36A1 LEU 963 HD23 -0.05 -0.01 -0.30 -0.04 0.89 0.49 3i36A1 SER 964 H 0.06 0.06 0.07 -0.55 8.46 8.12 3i36A1 SER 964 HA 0.05 0.07 0.41 -0.75 4.49 4.26 3i36A1 SER 964 HB2 0.06 0.03 0.00 -0.04 3.95 4.00 3i36A1 SER 964 HB3 0.08 0.04 0.08 -0.04 3.93 4.09 3i36A1 VAL 965 H 0.04 0.19 0.12 -0.55 8.24 8.04 3i36A1 VAL 965 HA 0.05 0.13 0.78 -0.75 4.13 4.34 3i36A1 VAL 965 HB 0.03 -0.08 -0.23 -0.04 2.12 1.80 3i36A1 VAL 965 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 3i36A1 VAL 965 HG23 0.03 0.01 -0.03 -0.04 0.95 0.91 3i36A1 GLN 966 H 0.06 0.04 0.05 -0.55 8.47 8.07 3i36A1 GLN 966 HA 0.04 0.24 0.82 -0.75 4.36 4.70 3i36A1 GLN 966 HB2 0.05 -0.13 0.21 -0.04 2.15 2.23 3i36A1 GLN 966 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 3i36A1 GLN 966 HG2 0.04 -0.00 -0.01 -0.04 2.40 2.38 3i36A1 GLN 966 HG3 0.04 0.07 -0.07 -0.04 2.39 2.39 3i36A1 GLN 966 HE21 0.06 0.11 -0.05 -0.04 6.97 7.04 3i36A1 GLN 966 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.64 3i36A1 THR 967 H 0.07 0.03 0.18 -0.55 8.28 8.01 3i36A1 THR 967 HA 0.05 0.27 0.74 -0.75 4.39 4.69 3i36A1 THR 967 HB 0.06 0.03 0.08 -0.04 4.32 4.45 3i36A1 THR 967 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 3i36A1 HIS 968 H 0.11 0.04 0.09 -0.55 8.41 8.11 3i36A1 HIS 968 HA 0.02 0.26 0.92 -0.75 4.63 5.07 3i36A1 HIS 968 HB2 0.02 0.09 -0.25 -0.04 3.26 3.08 3i36A1 HIS 968 HB3 0.02 -0.05 -0.01 -0.04 3.20 3.13 3i36A1 HIS 968 HD2 0.01 0.14 0.07 -0.04 6.97 7.15 3i36A1 HIS 968 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 3i36A1 SER 969 H -0.56 0.23 0.14 -0.55 8.46 7.72 3i36A1 SER 969 HA -0.05 0.15 0.33 -0.75 4.49 4.16 3i36A1 SER 969 HB2 -0.06 0.08 0.05 -0.04 3.95 3.97 3i36A1 SER 969 HB3 -0.15 0.06 0.11 -0.04 3.93 3.91 3i36A1 THR 970 H 0.11 0.03 -0.28 -0.55 8.28 7.60 3i36A1 THR 970 HA 0.11 0.14 0.34 -0.75 4.39 4.23 3i36A1 THR 970 HB 0.10 0.09 0.01 -0.04 4.32 4.48 3i36A1 THR 970 HG23 0.13 -0.02 -0.01 -0.04 1.22 1.28 3i36A1 ASP 971 H 0.13 0.39 -0.49 -0.55 8.40 7.88 3i36A1 ASP 971 HA 0.10 0.05 0.52 -0.75 4.63 4.55 3i36A1 ASP 971 HB2 0.07 0.12 0.18 -0.04 2.71 3.04 3i36A1 ASP 971 HB3 0.07 0.11 0.14 -0.04 2.70 2.97 3i36A1 ASP 972 H 0.09 0.38 -0.38 -0.55 8.40 7.94 3i36A1 ASP 972 HA 0.06 0.20 0.25 -0.75 4.63 4.39 3i36A1 ASP 972 HB2 0.05 0.05 0.12 -0.04 2.71 2.89 3i36A1 ASP 972 HB3 0.05 -0.06 0.02 -0.04 2.70 2.68 3i36A1 TYR 973 H 0.18 0.32 -0.67 -0.55 8.29 7.57 3i36A1 TYR 973 HA 0.01 0.13 0.19 -0.75 4.56 4.13 3i36A1 TYR 973 HB2 0.03 -0.13 -0.01 -0.04 3.06 2.91 3i36A1 TYR 973 HB3 0.03 0.07 0.08 -0.04 2.98 3.12 3i36A1 TYR 973 HD2 0.01 -0.06 -0.23 -0.04 7.15 6.83 3i36A1 TYR 973 HE2 -0.00 -0.04 -0.22 -0.04 6.85 6.55 3i36A1 ILE 974 H -0.70 0.43 0.30 -0.55 8.25 7.73 3i36A1 ILE 974 HA -0.30 0.06 0.43 -0.75 4.18 3.62 3i36A1 ILE 974 HB -0.15 0.06 -0.08 -0.04 1.89 1.68 3i36A1 ILE 974 HG12 -0.19 0.04 -0.31 -0.04 1.49 1.00 3i36A1 ILE 974 HG13 -0.12 -0.09 0.07 -0.04 1.21 1.03 3i36A1 ILE 974 HG23 -0.24 0.04 -0.09 -0.04 0.93 0.59 3i36A1 ILE 974 HD13 -0.13 -0.02 -0.23 -0.04 0.88 0.46 3i36A1 ASN 975 H -0.20 0.18 0.10 -0.55 8.53 8.07 3i36A1 ASN 975 HA -0.23 0.10 0.70 -0.75 4.76 4.57 3i36A1 ASN 975 HB2 0.06 0.09 0.18 -0.04 2.88 3.17 3i36A1 ASN 975 HB3 -0.05 -0.09 0.35 -0.04 2.79 2.96 3i36A1 ASN 975 HD21 0.04 0.71 0.36 -0.04 7.03 8.10 3i36A1 ASN 975 HD22 0.09 -0.09 0.17 -0.04 7.74 7.87 3i36A1 ALA 976 H -0.23 0.47 0.38 -0.55 8.40 8.47 3i36A1 ALA 976 HA -0.13 0.28 0.86 -0.75 4.34 4.60 3i36A1 ALA 976 HB3 -0.22 -0.00 -0.18 -0.04 1.41 0.98 3i36A1 ASN 977 H -0.11 0.66 0.38 -0.55 8.53 8.91 3i36A1 ASN 977 HA -0.13 0.16 0.95 -0.75 4.76 4.99 3i36A1 ASN 977 HB2 0.01 -0.13 -0.01 -0.04 2.88 2.70 3i36A1 ASN 977 HB3 0.09 0.22 0.03 -0.04 2.79 3.10 3i36A1 ASN 977 HD21 -0.02 -0.28 0.05 -0.04 7.03 6.74 3i36A1 ASN 977 HD22 0.06 -0.06 -0.33 -0.04 7.74 7.37 3i36A1 TYR 978 H 0.01 0.62 0.28 -0.55 8.29 8.64 3i36A1 TYR 978 HA 0.03 0.16 0.84 -0.75 4.56 4.84 3i36A1 TYR 978 HB2 0.07 -0.00 0.20 -0.04 3.06 3.29 3i36A1 TYR 978 HB3 0.02 0.04 0.10 -0.04 2.98 3.09 3i36A1 TYR 978 HD2 0.02 0.13 -0.01 -0.04 7.15 7.24 3i36A1 TYR 978 HE2 -0.01 0.06 -0.01 -0.04 6.85 6.84 3i36A1 MET 979 H 0.17 0.59 0.21 -0.55 8.47 8.89 3i36A1 MET 979 HA -0.14 0.23 0.89 -0.75 4.52 4.75 3i36A1 MET 979 HB2 0.11 -0.12 -0.07 -0.04 2.15 2.02 3i36A1 MET 979 HB3 -0.02 0.01 -0.01 -0.04 2.03 1.96 3i36A1 MET 979 HG2 0.06 0.01 -0.19 -0.04 2.63 2.47 3i36A1 MET 979 HG3 0.01 -0.11 -0.12 -0.04 2.56 2.30 3i36A1 MET 979 HE3 0.05 0.03 0.02 -0.04 2.10 2.17 3i36A1 PRO 980 HA 0.00 0.00 0.55 -0.51 4.44 4.49 3i36A1 PRO 980 HB2 -0.05 -0.03 -0.08 -0.04 2.28 2.09 3i36A1 PRO 980 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.86 3i36A1 PRO 980 HG2 -0.25 0.00 0.01 -0.04 2.03 1.75 3i36A1 PRO 980 HG3 -0.31 0.06 0.08 -0.04 2.03 1.82 3i36A1 PRO 980 HD2 -0.40 0.03 0.08 -0.04 3.68 3.36 3i36A1 PRO 980 HD3 -1.27 0.29 0.18 -0.04 3.65 2.81 3i36A1 GLY 981 H 0.08 0.41 0.28 -0.55 8.43 8.66 3i36A1 GLY 981 HA2 0.35 0.24 0.77 -0.51 4.01 4.86 3i36A1 GLY 981 HA3 0.26 -0.05 0.39 -0.51 4.01 4.10 3i36A1 TYR 982 H 0.21 0.14 0.11 -0.55 8.29 8.19 3i36A1 TYR 982 HA -0.12 0.10 0.39 -0.75 4.56 4.18 3i36A1 TYR 982 HB2 -0.05 -0.01 0.17 -0.04 3.06 3.13 3i36A1 TYR 982 HB3 -0.80 -0.00 0.11 -0.04 2.98 2.24 3i36A1 TYR 982 HD2 -0.94 0.01 -0.09 -0.04 7.15 6.10 3i36A1 TYR 982 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.58 3i36A1 HIS 983 H -0.05 -0.03 -0.17 -0.55 8.41 7.61 3i36A1 HIS 983 HA -0.21 0.20 0.53 -0.75 4.63 4.40 3i36A1 HIS 983 HB2 -0.14 -0.02 0.05 -0.04 3.26 3.11 3i36A1 HIS 983 HB3 -0.12 0.04 0.00 -0.04 3.20 3.08 3i36A1 HIS 983 HD2 -0.43 -0.03 0.02 -0.04 6.97 6.49 3i36A1 HIS 983 HE1 -0.08 0.02 -0.04 -0.04 7.75 7.61 3i36A1 SER 984 H -0.02 0.05 -0.02 -0.55 8.46 7.93 3i36A1 SER 984 HA -0.05 0.25 0.70 -0.75 4.49 4.64 3i36A1 SER 984 HB2 -0.05 0.05 0.10 -0.04 3.95 4.01 3i36A1 SER 984 HB3 -0.04 0.07 -0.37 -0.04 3.93 3.55 3i36A1 LYS 985 H -0.04 0.23 0.14 -0.55 8.42 8.19 3i36A1 LYS 985 HA -0.04 0.08 0.33 -0.75 4.32 3.94 3i36A1 LYS 985 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.92 3i36A1 LYS 985 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 3i36A1 LYS 985 HG2 0.02 0.08 -0.04 -0.04 1.46 1.48 3i36A1 LYS 985 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 3i36A1 LYS 985 HD2 0.11 0.04 0.02 -0.04 1.69 1.81 3i36A1 LYS 985 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 3i36A1 LYS 985 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 3i36A1 LYS 985 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.98 3i36A1 LYS 986 H -0.05 -0.03 -0.48 -0.55 8.42 7.30 3i36A1 LYS 986 HA 0.07 0.35 0.90 -0.75 4.32 4.89 3i36A1 LYS 986 HB2 -0.10 -0.06 -0.02 -0.04 1.87 1.65 3i36A1 LYS 986 HB3 -0.04 0.10 0.10 -0.04 1.79 1.91 3i36A1 LYS 986 HG2 -0.43 0.13 -0.14 -0.04 1.46 0.98 3i36A1 LYS 986 HG3 -0.20 -0.15 -0.27 -0.04 1.46 0.81 3i36A1 LYS 986 HD2 -0.26 -0.05 -0.04 -0.04 1.69 1.31 3i36A1 LYS 986 HD3 -0.51 0.08 -0.02 -0.04 1.68 1.18 3i36A1 LYS 986 HE2 -1.25 0.06 -0.02 -0.04 2.99 1.74 3i36A1 LYS 986 HE3 -0.37 -0.05 -0.04 -0.04 2.99 2.50 3i36A1 ASP 987 H -0.00 0.24 -0.18 -0.55 8.40 7.91 3i36A1 ASP 987 HA -0.16 0.07 0.33 -0.75 4.63 4.11 3i36A1 ASP 987 HB2 -0.00 0.07 0.12 -0.04 2.71 2.85 3i36A1 ASP 987 HB3 -0.50 0.00 0.06 -0.04 2.70 2.22 3i36A1 PHE 988 H 0.16 0.43 -0.20 -0.55 8.34 8.19 3i36A1 PHE 988 HA 0.05 0.21 1.09 -0.75 4.62 5.21 3i36A1 PHE 988 HB2 0.03 0.07 -0.05 -0.04 3.15 3.16 3i36A1 PHE 988 HB3 0.05 0.02 -0.09 -0.04 3.06 3.00 3i36A1 PHE 988 HD2 0.07 0.15 -0.24 -0.04 7.28 7.22 3i36A1 PHE 988 HE2 0.16 -0.11 -0.03 -0.04 7.38 7.36 3i36A1 PHE 988 HZ 0.04 -0.08 -0.02 -0.04 7.32 7.22 3i36A1 ILE 989 H 0.15 0.70 0.20 -0.55 8.25 8.75 3i36A1 ILE 989 HA -0.01 0.28 0.76 -0.75 4.18 4.45 3i36A1 ILE 989 HB -0.06 -0.07 0.02 -0.04 1.89 1.73 3i36A1 ILE 989 HG12 -0.37 0.01 -0.10 -0.04 1.49 1.00 3i36A1 ILE 989 HG13 0.04 -0.00 -0.39 -0.04 1.21 0.81 3i36A1 ILE 989 HG23 -0.20 -0.02 -0.33 -0.04 0.93 0.34 3i36A1 ILE 989 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.58 3i36A1 ALA 990 H -0.00 0.70 0.23 -0.55 8.40 8.78 3i36A1 ALA 990 HA 0.02 0.22 1.06 -0.75 4.34 4.89 3i36A1 ALA 990 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3i36A1 THR 991 H 0.03 0.55 0.41 -0.55 8.28 8.71 3i36A1 THR 991 HA -0.06 0.22 0.97 -0.75 4.39 4.77 3i36A1 THR 991 HB -0.12 -0.06 -0.26 -0.04 4.32 3.84 3i36A1 THR 991 HG23 -0.02 0.03 -0.22 -0.04 1.22 0.98 3i36A1 GLN 992 H -0.04 0.40 0.21 -0.55 8.47 8.50 3i36A1 GLN 992 HA 0.04 -0.20 0.08 -0.75 4.36 3.53 3i36A1 GLN 992 HB2 -0.01 0.09 0.22 -0.04 2.15 2.41 3i36A1 GLN 992 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 3i36A1 GLN 992 HG2 -0.05 0.06 0.13 -0.04 2.40 2.50 3i36A1 GLN 992 HG3 -0.08 0.10 -0.48 -0.04 2.39 1.88 3i36A1 GLN 992 HE21 -0.02 0.34 0.11 -0.04 6.97 7.35 3i36A1 GLN 992 HE22 -0.05 -0.15 0.03 -0.04 7.69 7.48 3i36A1 GLY 993 H 0.05 0.46 0.27 -0.55 8.43 8.65 3i36A1 GLY 993 HA2 -0.37 0.03 0.63 -0.51 4.01 3.79 3i36A1 GLY 993 HA3 0.01 0.04 0.54 -0.51 4.01 4.09 3i36A1 PRO 994 HA -0.16 0.10 0.24 -0.51 4.44 4.11 3i36A1 PRO 994 HB2 -0.27 0.00 -0.17 -0.04 2.28 1.80 3i36A1 PRO 994 HB3 -0.35 0.08 0.03 -0.04 2.02 1.74 3i36A1 PRO 994 HG2 -0.47 -0.05 0.01 -0.04 2.03 1.48 3i36A1 PRO 994 HG3 -2.08 0.05 0.02 -0.04 2.03 -0.02 3i36A1 PRO 994 HD2 -0.76 0.02 0.22 -0.04 3.68 3.13 3i36A1 PRO 994 HD3 -1.04 0.27 0.19 -0.04 3.65 3.03 3i36A1 LEU 995 H -0.08 0.10 0.11 -0.55 8.37 7.96 3i36A1 LEU 995 HA -0.06 0.21 0.67 -0.75 4.35 4.41 3i36A1 LEU 995 HB2 -0.03 -0.07 0.02 -0.04 1.64 1.52 3i36A1 LEU 995 HB3 -0.04 -0.00 0.09 -0.04 1.64 1.65 3i36A1 LEU 995 HG -0.09 0.04 -0.12 -0.04 1.64 1.42 3i36A1 LEU 995 HD13 -0.06 0.05 -0.34 -0.04 0.93 0.54 3i36A1 LEU 995 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.72 3i36A1 PRO 996 HA 0.01 0.10 0.40 -0.51 4.44 4.44 3i36A1 PRO 996 HB2 -0.00 0.04 0.06 -0.04 2.28 2.33 3i36A1 PRO 996 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 3i36A1 PRO 996 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 3i36A1 PRO 996 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 3i36A1 PRO 996 HD2 -0.03 0.14 0.20 -0.04 3.68 3.95 3i36A1 PRO 996 HD3 -0.03 0.17 0.19 -0.04 3.65 3.94 3i36A1 ASN 997 H -0.00 0.16 -0.23 -0.55 8.53 7.91 3i36A1 ASN 997 HA 0.03 0.14 0.58 -0.75 4.76 4.76 3i36A1 ASN 997 HB2 0.02 0.02 0.13 -0.04 2.88 3.00 3i36A1 ASN 997 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 3i36A1 ASN 997 HD21 0.00 0.54 -0.14 -0.04 7.03 7.39 3i36A1 ASN 997 HD22 0.01 -0.08 -0.11 -0.04 7.74 7.52 3i36A1 THR 998 H 0.01 0.44 -0.43 -0.55 8.28 7.75 3i36A1 THR 998 HA 0.05 0.27 1.10 -0.75 4.39 5.05 3i36A1 THR 998 HB 0.02 0.02 0.22 -0.04 4.32 4.54 3i36A1 THR 998 HG23 0.03 0.07 -0.05 -0.04 1.22 1.22 3i36A1 LEU 999 H 0.07 0.33 -0.15 -0.55 8.37 8.07 3i36A1 LEU 999 HA 0.03 0.08 0.39 -0.75 4.35 4.10 3i36A1 LEU 999 HB2 0.21 -0.00 0.11 -0.04 1.64 1.92 3i36A1 LEU 999 HB3 0.35 0.05 -0.00 -0.04 1.64 2.00 3i36A1 LEU 999 HG 0.06 0.11 0.07 -0.04 1.64 1.84 3i36A1 LEU 999 HD13 0.17 0.01 -0.04 -0.04 0.93 1.02 3i36A1 LEU 999 HD23 -0.00 -0.03 -0.20 -0.04 0.89 0.61 3i36A1 LYS 1000 H 0.17 0.15 -0.18 -0.55 8.42 8.01 3i36A1 LYS 1000 HA 0.32 0.10 0.29 -0.75 4.32 4.28 3i36A1 LYS 1000 HB2 0.12 0.04 0.02 -0.04 1.87 2.00 3i36A1 LYS 1000 HB3 0.13 0.01 -0.09 -0.04 1.79 1.80 3i36A1 LYS 1000 HG2 0.18 -0.09 -0.10 -0.04 1.46 1.41 3i36A1 LYS 1000 HG3 0.14 0.04 0.02 -0.04 1.46 1.62 3i36A1 LYS 1000 HD2 0.07 0.06 0.00 -0.04 1.69 1.78 3i36A1 LYS 1000 HD3 0.07 -0.07 0.01 -0.04 1.68 1.65 3i36A1 LYS 1000 HE2 0.03 -0.06 0.05 -0.04 2.99 2.96 3i36A1 LYS 1000 HE3 0.05 0.06 0.03 -0.04 2.99 3.09 3i36A1 ASP 1001 H 0.10 0.07 -0.32 -0.55 8.40 7.70 3i36A1 ASP 1001 HA 0.06 0.05 0.37 -0.75 4.63 4.36 3i36A1 ASP 1001 HB2 0.04 0.08 0.18 -0.04 2.71 2.97 3i36A1 ASP 1001 HB3 0.01 0.09 0.03 -0.04 2.70 2.78 3i36A1 PHE 1002 H 0.12 0.58 -0.20 -0.55 8.34 8.28 3i36A1 PHE 1002 HA -0.26 0.04 0.37 -0.75 4.62 4.01 3i36A1 PHE 1002 HB2 -0.33 0.01 0.12 -0.04 3.15 2.91 3i36A1 PHE 1002 HB3 -0.42 0.14 0.21 -0.04 3.06 2.94 3i36A1 PHE 1002 HD2 -1.21 0.04 -0.12 -0.04 7.28 5.94 3i36A1 PHE 1002 HE2 -1.15 0.03 -0.14 -0.04 7.38 6.08 3i36A1 PHE 1002 HZ -0.83 -0.03 -0.14 -0.04 7.32 6.28 3i36A1 TRP 1003 H 0.21 0.56 -0.06 -0.55 7.97 8.14 3i36A1 TRP 1003 HA -0.07 0.04 0.45 -0.75 4.62 4.28 3i36A1 TRP 1003 HB2 0.04 0.07 0.14 -0.04 3.23 3.44 3i36A1 TRP 1003 HB3 0.03 -0.05 0.02 -0.04 3.23 3.19 3i36A1 TRP 1003 HD1 -0.46 0.04 -0.01 -0.04 7.22 6.75 3i36A1 TRP 1003 HE1 -0.63 0.52 0.10 -0.04 10.20 10.16 3i36A1 TRP 1003 HE3 0.01 -0.03 -0.05 -0.04 7.59 7.48 3i36A1 TRP 1003 HZ2 0.06 -0.03 -0.16 -0.04 7.44 7.26 3i36A1 TRP 1003 HZ3 -0.02 0.04 -0.15 -0.04 7.13 6.96 3i36A1 TRP 1003 HH2 -0.34 -0.03 -0.16 -0.04 7.19 6.62 3i36A1 ARG 1004 H 0.16 0.56 -0.27 -0.55 8.46 8.36 3i36A1 ARG 1004 HA 0.22 -0.04 0.46 -0.75 4.34 4.23 3i36A1 ARG 1004 HB2 0.13 0.04 0.10 -0.04 1.90 2.12 3i36A1 ARG 1004 HB3 0.07 0.15 0.12 -0.04 1.80 2.10 3i36A1 ARG 1004 HG2 0.10 -0.00 -0.05 -0.04 1.67 1.68 3i36A1 ARG 1004 HG3 0.15 -0.07 0.08 -0.04 1.67 1.79 3i36A1 ARG 1004 HD2 0.08 -0.03 -0.04 -0.04 3.22 3.19 3i36A1 ARG 1004 HD3 0.08 -0.10 -0.01 -0.04 3.22 3.15 3i36A1 MET 1005 H -0.08 0.59 -0.22 -0.55 8.47 8.22 3i36A1 MET 1005 HA -0.05 0.01 0.33 -0.75 4.52 4.05 3i36A1 MET 1005 HB2 -0.18 0.01 0.01 -0.04 2.15 1.95 3i36A1 MET 1005 HB3 -0.38 0.17 0.13 -0.04 2.03 1.91 3i36A1 MET 1005 HG2 -0.26 0.01 -0.39 -0.04 2.63 1.94 3i36A1 MET 1005 HG3 -0.17 -0.02 -0.12 -0.04 2.56 2.21 3i36A1 MET 1005 HE3 -0.41 0.00 -0.13 -0.04 2.10 1.51 3i36A1 VAL 1006 H -0.29 0.55 -0.10 -0.55 8.24 7.85 3i36A1 VAL 1006 HA -0.17 0.01 0.31 -0.75 4.13 3.52 3i36A1 VAL 1006 HB 0.05 0.04 0.14 -0.04 2.12 2.30 3i36A1 VAL 1006 HG13 0.25 -0.00 -0.23 -0.04 0.97 0.95 3i36A1 VAL 1006 HG23 -0.87 0.02 -0.07 -0.04 0.95 -0.01 3i36A1 TRP 1007 H 0.31 0.58 -0.32 -0.55 7.97 7.99 3i36A1 TRP 1007 HA 0.11 0.08 0.31 -0.75 4.62 4.37 3i36A1 TRP 1007 HB2 0.09 -0.02 0.02 -0.04 3.23 3.28 3i36A1 TRP 1007 HB3 0.07 0.01 0.15 -0.04 3.23 3.42 3i36A1 TRP 1007 HD1 0.05 -0.01 -0.17 -0.04 7.22 7.05 3i36A1 TRP 1007 HE1 0.05 -0.03 -0.07 -0.04 10.20 10.11 3i36A1 TRP 1007 HE3 -0.05 0.03 -0.20 -0.04 7.59 7.33 3i36A1 TRP 1007 HZ2 0.06 -0.05 -0.07 -0.04 7.44 7.35 3i36A1 TRP 1007 HZ3 -0.30 0.17 -0.18 -0.04 7.13 6.78 3i36A1 TRP 1007 HH2 0.05 -0.08 -0.52 -0.04 7.19 6.61 3i36A1 GLU 1008 H 0.20 0.80 0.06 -0.55 8.60 9.11 3i36A1 GLU 1008 HA -0.02 -0.02 0.29 -0.75 4.29 3.78 3i36A1 GLU 1008 HB2 0.07 0.08 0.10 -0.04 2.09 2.31 3i36A1 GLU 1008 HB3 0.07 -0.04 0.06 -0.04 1.99 2.04 3i36A1 GLU 1008 HG2 0.26 -0.06 0.05 -0.04 2.34 2.55 3i36A1 GLU 1008 HG3 0.30 0.08 0.14 -0.04 2.34 2.82 3i36A1 LYS 1009 H -0.04 0.55 -0.40 -0.55 8.42 7.98 3i36A1 LYS 1009 HA -0.01 0.14 0.78 -0.75 4.32 4.48 3i36A1 LYS 1009 HB2 -0.04 0.09 -0.03 -0.04 1.87 1.85 3i36A1 LYS 1009 HB3 0.06 -0.04 0.08 -0.04 1.79 1.85 3i36A1 LYS 1009 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.33 3i36A1 LYS 1009 HG3 -0.03 -0.09 -0.09 -0.04 1.46 1.21 3i36A1 LYS 1009 HD2 0.15 -0.01 -0.05 -0.04 1.69 1.74 3i36A1 LYS 1009 HD3 0.04 0.10 -0.45 -0.04 1.68 1.32 3i36A1 LYS 1009 HE2 0.03 -0.09 -0.17 -0.04 2.99 2.72 3i36A1 LYS 1009 HE3 0.12 -0.12 -0.09 -0.04 2.99 2.86 3i36A1 ASN 1010 H -0.17 0.34 -0.38 -0.55 8.53 7.78 3i36A1 ASN 1010 HA -0.20 0.00 0.26 -0.75 4.76 4.08 3i36A1 ASN 1010 HB2 -0.10 -0.08 -0.31 -0.04 2.88 2.34 3i36A1 ASN 1010 HB3 -0.05 0.28 0.13 -0.04 2.79 3.11 3i36A1 ASN 1010 HD21 -0.11 -0.10 -0.10 -0.04 7.03 6.68 3i36A1 ASN 1010 HD22 -0.08 0.53 -0.01 -0.04 7.74 8.14 3i36A1 VAL 1011 H -0.01 0.45 -0.02 -0.55 8.24 8.11 3i36A1 VAL 1011 HA 0.09 0.21 0.59 -0.75 4.13 4.26 3i36A1 VAL 1011 HB -0.01 -0.04 0.14 -0.04 2.12 2.16 3i36A1 VAL 1011 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.77 3i36A1 VAL 1011 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.71 3i36A1 TYR 1012 H 0.29 0.18 0.23 -0.55 8.29 8.44 3i36A1 TYR 1012 HA 0.28 0.31 0.94 -0.75 4.56 5.33 3i36A1 TYR 1012 HB2 0.05 0.04 0.09 -0.04 3.06 3.19 3i36A1 TYR 1012 HB3 0.22 -0.12 0.02 -0.04 2.98 3.06 3i36A1 TYR 1012 HD2 -0.06 0.05 -0.15 -0.04 7.15 6.96 3i36A1 TYR 1012 HE2 -0.29 -0.04 0.01 -0.04 6.85 6.49 3i36A1 ALA 1013 H 0.25 0.18 0.19 -0.55 8.40 8.47 3i36A1 ALA 1013 HA 0.31 0.35 1.13 -0.75 4.34 5.38 3i36A1 ALA 1013 HB3 0.40 -0.01 0.01 -0.04 1.41 1.77 3i36A1 ILE 1014 H 0.21 0.66 0.42 -0.55 8.25 8.99 3i36A1 ILE 1014 HA 0.12 0.35 1.10 -0.75 4.18 4.99 3i36A1 ILE 1014 HB 0.16 -0.09 0.07 -0.04 1.89 1.98 3i36A1 ILE 1014 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.42 3i36A1 ILE 1014 HG13 0.07 -0.01 -0.38 -0.04 1.21 0.85 3i36A1 ILE 1014 HG23 0.26 -0.02 -0.30 -0.04 0.93 0.83 3i36A1 ILE 1014 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.64 3i36A1 VAL 1015 H 0.06 1.00 0.43 -0.55 8.24 9.18 3i36A1 VAL 1015 HA 0.11 0.18 1.12 -0.75 4.13 4.79 3i36A1 VAL 1015 HB -0.23 -0.03 0.19 -0.04 2.12 2.02 3i36A1 VAL 1015 HG13 -0.65 -0.03 -0.12 -0.04 0.97 0.13 3i36A1 VAL 1015 HG23 -0.18 0.00 -0.12 -0.04 0.95 0.61 3i36A1 MET 1016 H 0.07 0.81 0.36 -0.55 8.47 9.16 3i36A1 MET 1016 HA -0.74 0.28 1.02 -0.75 4.52 4.33 3i36A1 MET 1016 HB2 -0.12 0.03 -0.09 -0.04 2.15 1.93 3i36A1 MET 1016 HB3 -0.27 -0.04 0.13 -0.04 2.03 1.81 3i36A1 MET 1016 HG2 -0.29 0.00 -0.16 -0.04 2.63 2.14 3i36A1 MET 1016 HG3 -0.35 0.00 -0.03 -0.04 2.56 2.15 3i36A1 MET 1016 HE3 0.27 0.02 -0.19 -0.04 2.10 2.16 3i36A1 LEU 1017 H -0.31 0.59 0.41 -0.55 8.37 8.52 3i36A1 LEU 1017 HA 0.09 0.23 0.90 -0.75 4.35 4.81 3i36A1 LEU 1017 HB2 -0.25 -0.14 0.03 -0.04 1.64 1.24 3i36A1 LEU 1017 HB3 -0.23 -0.07 0.15 -0.04 1.64 1.45 3i36A1 LEU 1017 HG -0.22 0.06 -0.42 -0.04 1.64 1.02 3i36A1 LEU 1017 HD13 -0.19 -0.01 -0.30 -0.04 0.93 0.38 3i36A1 LEU 1017 HD23 -0.19 0.01 -0.09 -0.04 0.89 0.58 3i36A1 THR 1018 H 0.06 0.33 -0.15 -0.55 8.28 7.97 3i36A1 THR 1018 HA 0.06 0.12 0.71 -0.75 4.39 4.53 3i36A1 THR 1018 HB -0.03 -0.26 -0.21 -0.04 4.32 3.78 3i36A1 THR 1018 HG23 0.11 0.02 -0.42 -0.04 1.22 0.89 3i36A1 LYS 1019 H 0.12 0.13 0.06 -0.55 8.42 8.18 3i36A1 LYS 1019 HA 0.31 0.14 0.75 -0.75 4.32 4.77 3i36A1 LYS 1019 HB2 0.09 0.05 -0.03 -0.04 1.87 1.94 3i36A1 LYS 1019 HB3 0.11 -0.08 0.13 -0.04 1.79 1.91 3i36A1 LYS 1019 HG2 0.03 0.01 0.09 -0.04 1.46 1.56 3i36A1 LYS 1019 HG3 0.07 0.03 0.06 -0.04 1.46 1.57 3i36A1 LYS 1019 HD2 0.04 -0.01 0.11 -0.04 1.69 1.79 3i36A1 LYS 1019 HD3 0.03 -0.06 0.09 -0.04 1.68 1.70 3i36A1 LYS 1019 HE2 0.00 -0.10 0.06 -0.04 2.99 2.91 3i36A1 LYS 1019 HE3 -0.02 0.06 0.09 -0.04 2.99 3.07 3i36A1 CYS 1020 H 0.25 0.16 0.06 -0.55 8.50 8.42 3i36A1 CYS 1020 HA 0.15 0.11 0.40 -0.75 4.58 4.48 3i36A1 CYS 1020 HB2 0.10 -0.07 0.07 -0.04 2.97 3.02 3i36A1 CYS 1020 HB3 0.04 0.09 0.03 -0.04 2.97 3.10 3i36A1 VAL 1021 H 0.09 0.13 -0.19 -0.55 8.24 7.71 3i36A1 VAL 1021 HA 0.04 0.37 0.96 -0.75 4.13 4.75 3i36A1 VAL 1021 HB 0.04 -0.04 0.00 -0.04 2.12 2.09 3i36A1 VAL 1021 HG13 0.03 -0.02 -0.35 -0.04 0.97 0.58 3i36A1 VAL 1021 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.63 3i36A1 GLU 1022 H 0.03 0.70 0.09 -0.55 8.60 8.88 3i36A1 GLU 1022 HA 0.02 0.10 0.90 -0.75 4.29 4.56 3i36A1 GLU 1022 HB2 0.00 0.02 0.11 -0.04 2.09 2.19 3i36A1 GLU 1022 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 3i36A1 GLU 1022 HG2 0.04 0.10 -0.16 -0.04 2.34 2.28 3i36A1 GLU 1022 HG3 0.05 0.09 -0.30 -0.04 2.34 2.13 3i36A1 GLN 1023 H 0.02 0.16 0.09 -0.55 8.47 8.20 3i36A1 GLN 1023 HA 0.03 0.03 0.36 -0.75 4.36 4.03 3i36A1 GLN 1023 HB2 0.05 0.01 0.25 -0.04 2.15 2.41 3i36A1 GLN 1023 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 3i36A1 GLN 1023 HG2 -0.04 -0.49 -1.30 -0.04 2.40 0.53 3i36A1 GLN 1023 HG3 0.01 0.01 0.71 -0.04 2.39 3.08 3i36A1 GLN 1023 HE21 0.05 -0.05 0.03 -0.04 6.97 6.96 3i36A1 GLN 1023 HE22 0.03 -0.00 0.09 -0.04 7.69 7.77 3i36A1 GLY 1024 H 0.02 0.02 -0.09 -0.55 8.43 7.84 3i36A1 GLY 1024 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 3i36A1 GLY 1024 HA3 0.02 0.07 0.03 -0.51 4.01 3.62 3i36A1 ARG 1025 H 0.02 0.04 -0.84 -0.55 8.46 7.13 3i36A1 ARG 1025 HA 0.02 0.17 0.92 -0.75 4.34 4.70 3i36A1 THR 1026 H 0.02 0.17 0.12 -0.55 8.28 8.04 3i36A1 THR 1026 HA 0.03 0.15 0.67 -0.75 4.39 4.47 3i36A1 THR 1026 HB 0.00 0.00 0.14 -0.04 4.32 4.42 3i36A1 THR 1026 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 3i36A1 LYS 1027 H 0.05 0.87 0.43 -0.55 8.42 9.22 3i36A1 LYS 1027 HA 0.08 0.11 0.85 -0.75 4.32 4.60 3i36A1 LYS 1027 HB2 0.07 0.25 -0.04 -0.04 1.87 2.11 3i36A1 LYS 1027 HB3 0.07 -0.21 0.04 -0.04 1.79 1.64 3i36A1 LYS 1027 HG2 0.05 0.04 -0.16 -0.04 1.46 1.35 3i36A1 LYS 1027 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 3i36A1 LYS 1027 HD2 0.10 -0.18 0.07 -0.04 1.69 1.63 3i36A1 LYS 1027 HD3 0.10 0.13 -0.11 -0.04 1.68 1.77 3i36A1 LYS 1027 HE2 0.02 0.13 -0.01 -0.04 2.99 3.09 3i36A1 LYS 1027 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 3i36A1 CYS 1028 H 0.05 0.36 0.17 -0.55 8.50 8.53 3i36A1 CYS 1028 HA 0.01 0.18 0.57 -0.75 4.58 4.58 3i36A1 CYS 1028 HB2 0.15 0.06 -0.37 -0.04 2.97 2.77 3i36A1 CYS 1028 HB3 0.18 -0.11 -0.19 -0.04 2.97 2.81 3i36A1 GLU 1029 H -0.02 0.59 0.09 -0.55 8.60 8.71 3i36A1 GLU 1029 HA -0.04 0.01 0.58 -0.75 4.29 4.09 3i36A1 GLU 1029 HB2 -0.03 0.07 -0.17 -0.04 2.09 1.93 3i36A1 GLU 1029 HB3 -0.03 0.01 -0.21 -0.04 1.99 1.72 3i36A1 GLU 1029 HG2 -0.04 0.16 0.06 -0.04 2.34 2.48 3i36A1 GLU 1029 HG3 -0.02 -0.11 -0.38 -0.04 2.34 1.79 3i36A1 GLU 1030 H -0.18 0.13 0.07 -0.55 8.60 8.07 3i36A1 GLU 1030 HA -1.02 0.07 0.68 -0.75 4.29 3.27 3i36A1 GLU 1030 HB2 -0.46 -0.03 0.11 -0.04 2.09 1.67 3i36A1 GLU 1030 HB3 -0.41 -0.00 0.21 -0.04 1.99 1.74 3i36A1 GLU 1030 HG2 -1.02 0.16 -0.03 -0.04 2.34 1.41 3i36A1 GLU 1030 HG3 -2.71 -0.03 -0.01 -0.04 2.34 -0.46 3i36A1 TYR 1031 H -0.56 0.28 -0.02 -0.55 8.29 7.45 3i36A1 TYR 1031 HA -0.01 0.08 0.15 -0.75 4.56 4.02 3i36A1 TYR 1031 HB2 -0.25 -0.01 0.04 -0.04 3.06 2.80 3i36A1 TYR 1031 HB3 -0.32 -0.01 -0.10 -0.04 2.98 2.50 3i36A1 TYR 1031 HD2 -0.09 0.11 -0.19 -0.04 7.15 6.93 3i36A1 TYR 1031 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.68 3i36A1 TRP 1032 H -0.68 0.00 -0.44 -0.55 7.97 6.31 3i36A1 TRP 1032 HA 0.22 0.24 0.80 -0.75 4.62 5.12 3i36A1 TRP 1032 HB2 -0.17 0.10 -0.06 -0.04 3.23 3.06 3i36A1 TRP 1032 HB3 -0.18 -0.05 -0.14 -0.04 3.23 2.81 3i36A1 TRP 1032 HD1 0.35 0.33 -0.29 -0.04 7.22 7.57 3i36A1 TRP 1032 HE1 0.12 -0.04 -0.12 -0.04 10.20 10.11 3i36A1 TRP 1032 HE3 -1.94 -0.02 -0.06 -0.04 7.59 5.53 3i36A1 TRP 1032 HZ2 0.12 -0.02 -0.05 -0.04 7.44 7.45 3i36A1 TRP 1032 HZ3 -0.49 0.11 -0.01 -0.04 7.13 6.70 3i36A1 TRP 1032 HH2 -0.01 -0.04 -0.04 -0.04 7.19 7.06 3i36A1 PRO 1033 HA 0.08 0.07 0.51 -0.51 4.44 4.59 3i36A1 PRO 1033 HB2 0.13 0.33 0.02 -0.04 2.28 2.72 3i36A1 PRO 1033 HB3 0.09 -0.03 0.06 -0.04 2.02 2.10 3i36A1 PRO 1033 HG2 0.35 -0.07 -0.31 -0.04 2.03 1.96 3i36A1 PRO 1033 HG3 0.07 0.10 -0.21 -0.04 2.03 1.95 3i36A1 PRO 1033 HD2 0.06 0.04 0.02 -0.04 3.68 3.77 3i36A1 PRO 1033 HD3 0.02 0.18 0.11 -0.04 3.65 3.92 3i36A1 SER 1034 H 0.08 0.10 0.09 -0.55 8.46 8.18 3i36A1 SER 1034 HA 0.19 0.16 0.67 -0.75 4.49 4.76 3i36A1 SER 1034 HB2 0.06 -0.09 0.20 -0.04 3.95 4.08 3i36A1 SER 1034 HB3 0.06 0.05 0.11 -0.04 3.93 4.12 3i36A1 LYS 1035 H 0.05 0.10 0.10 -0.55 8.42 8.12 3i36A1 LYS 1035 HA 0.04 0.43 0.46 -0.75 4.32 4.50 3i36A1 GLN 1036 H 0.03 -0.06 -0.28 -0.55 8.47 7.61 3i36A1 GLN 1036 HA 0.00 0.03 0.51 -0.75 4.36 4.15 3i36A1 GLN 1036 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.12 3i36A1 GLN 1036 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.98 3i36A1 ALA 1037 H -0.01 0.06 0.21 -0.55 8.40 8.11 3i36A1 ALA 1037 HA -0.01 0.27 0.55 -0.75 4.34 4.40 3i36A1 ALA 1037 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.31 3i36A1 GLN 1038 H -0.09 0.73 0.45 -0.55 8.47 9.01 3i36A1 GLN 1038 HA -0.20 0.11 0.86 -0.75 4.36 4.37 3i36A1 GLN 1038 HB2 -0.30 0.00 0.07 -0.04 2.15 1.88 3i36A1 GLN 1038 HB3 -0.55 0.02 -0.00 -0.04 2.02 1.44 3i36A1 GLN 1038 HG2 -0.12 0.04 -0.06 -0.04 2.40 2.22 3i36A1 GLN 1038 HG3 -0.05 0.11 -0.11 -0.04 2.39 2.31 3i36A1 GLN 1038 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.84 3i36A1 GLN 1038 HE22 -0.02 -0.08 -0.00 -0.04 7.69 7.54 3i36A1 ASP 1039 H -0.29 0.14 0.13 -0.55 8.40 7.83 3i36A1 ASP 1039 HA -0.22 0.23 0.86 -0.75 4.63 4.74 3i36A1 ASP 1039 HB2 -0.13 0.17 -0.06 -0.04 2.71 2.66 3i36A1 ASP 1039 HB3 -0.14 -0.03 -0.01 -0.04 2.70 2.48 3i36A1 TYR 1040 H -0.04 1.08 0.23 -0.55 8.29 9.01 3i36A1 TYR 1040 HA -0.00 0.08 0.76 -0.75 4.56 4.65 3i36A1 TYR 1040 HB2 -0.01 0.01 0.20 -0.04 3.06 3.21 3i36A1 TYR 1040 HB3 0.21 -0.09 -0.04 -0.04 2.98 3.01 3i36A1 TYR 1040 HD2 -0.24 -0.01 -0.09 -0.04 7.15 6.78 3i36A1 TYR 1040 HE2 -0.24 -0.03 -0.07 -0.04 6.85 6.47 3i36A1 GLY 1041 H 0.03 0.16 -0.04 -0.55 8.43 8.03 3i36A1 GLY 1041 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 3i36A1 GLY 1041 HA3 0.06 0.02 0.59 -0.51 4.01 4.17 3i36A1 ASP 1042 H 0.01 0.16 0.19 -0.55 8.40 8.21 3i36A1 ASP 1042 HA -0.07 0.12 0.45 -0.75 4.63 4.37 3i36A1 ASP 1042 HB2 -0.07 0.07 0.09 -0.04 2.71 2.77 3i36A1 ASP 1042 HB3 -0.13 -0.17 0.16 -0.04 2.70 2.52 3i36A1 ILE 1043 H -0.00 0.44 -0.35 -0.55 8.25 7.79 3i36A1 ILE 1043 HA -0.25 0.27 1.01 -0.75 4.18 4.46 3i36A1 ILE 1043 HB 0.12 0.03 0.10 -0.04 1.89 2.11 3i36A1 ILE 1043 HG12 0.03 -0.14 -0.07 -0.04 1.49 1.28 3i36A1 ILE 1043 HG13 0.21 0.14 -0.23 -0.04 1.21 1.28 3i36A1 ILE 1043 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.70 3i36A1 ILE 1043 HD13 -0.46 0.01 -0.17 -0.04 0.88 0.22 3i36A1 THR 1044 H -0.20 0.83 0.43 -0.55 8.28 8.79 3i36A1 THR 1044 HA -0.15 0.29 1.19 -0.75 4.39 4.97 3i36A1 THR 1044 HB -0.13 -0.02 0.07 -0.04 4.32 4.20 3i36A1 THR 1044 HG23 -0.09 -0.00 -0.25 -0.04 1.22 0.83 3i36A1 VAL 1045 H -0.14 0.69 0.39 -0.55 8.24 8.62 3i36A1 VAL 1045 HA -0.13 0.40 1.15 -0.75 4.13 4.80 3i36A1 VAL 1045 HB -0.37 -0.02 0.08 -0.04 2.12 1.77 3i36A1 VAL 1045 HG13 -0.38 0.00 -0.12 -0.04 0.97 0.43 3i36A1 VAL 1045 HG23 -1.31 0.00 -0.23 -0.04 0.95 -0.63 3i36A1 ALA 1046 H 0.09 0.51 0.31 -0.55 8.40 8.77 3i36A1 ALA 1046 HA 0.11 0.21 0.63 -0.75 4.34 4.53 3i36A1 ALA 1046 HB3 0.03 0.02 -0.00 -0.04 1.41 1.42 3i36A1 MET 1047 H 0.19 0.62 -0.09 -0.55 8.47 8.64 3i36A1 MET 1047 HA -0.21 0.14 0.77 -0.75 4.52 4.47 3i36A1 MET 1047 HB2 0.27 0.26 -0.18 -0.04 2.15 2.46 3i36A1 MET 1047 HB3 0.05 -0.24 -0.53 -0.04 2.03 1.27 3i36A1 MET 1047 HG2 -0.25 -0.10 -0.19 -0.04 2.63 2.05 3i36A1 MET 1047 HG3 -0.95 0.06 0.01 -0.04 2.56 1.64 3i36A1 MET 1047 HE3 0.05 -0.08 -0.14 -0.04 2.10 1.89 3i36A1 THR 1048 H -0.20 0.77 0.37 -0.55 8.28 8.68 3i36A1 THR 1048 HA -0.02 0.18 0.86 -0.75 4.39 4.65 3i36A1 THR 1048 HB -0.01 -0.03 0.01 -0.04 4.32 4.25 3i36A1 THR 1048 HG23 0.03 0.02 -0.18 -0.04 1.22 1.04 3i36A1 SER 1049 H -0.19 0.40 0.32 -0.55 8.46 8.44 3i36A1 SER 1049 HA -0.06 0.11 0.39 -0.75 4.49 4.18 3i36A1 SER 1049 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 3i36A1 SER 1049 HB3 -0.04 0.17 -0.07 -0.04 3.93 3.95 3i36A1 GLU 1050 H -0.04 0.29 0.14 -0.55 8.60 8.44 3i36A1 GLU 1050 HA -0.09 0.29 0.91 -0.75 4.29 4.65 3i36A1 GLU 1050 HB2 -0.04 0.06 -0.10 -0.04 2.09 1.96 3i36A1 GLU 1050 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 3i36A1 GLU 1050 HG2 0.02 -0.06 -0.35 -0.04 2.34 1.91 3i36A1 GLU 1050 HG3 0.01 0.04 -0.10 -0.04 2.34 2.25 3i36A1 VAL 1051 H -0.02 0.76 0.33 -0.55 8.24 8.77 3i36A1 VAL 1051 HA 0.01 0.17 1.01 -0.75 4.13 4.56 3i36A1 VAL 1051 HB 0.05 -0.05 0.20 -0.04 2.12 2.28 3i36A1 VAL 1051 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 3i36A1 VAL 1051 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 3i36A1 VAL 1052 H 0.00 0.20 0.13 -0.55 8.24 8.03 3i36A1 VAL 1052 HA 0.01 0.14 1.03 -0.75 4.13 4.56 3i36A1 VAL 1052 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 3i36A1 VAL 1052 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 3i36A1 VAL 1052 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 3i36A1 LEU 1053 H -0.07 0.67 0.34 -0.55 8.37 8.75 3i36A1 LEU 1053 HA -0.13 0.19 0.67 -0.75 4.35 4.32 3i36A1 LEU 1053 HB2 -0.53 -0.00 0.17 -0.04 1.64 1.24 3i36A1 LEU 1053 HB3 -0.38 -0.09 0.18 -0.04 1.64 1.31 3i36A1 LEU 1053 HG -0.07 0.02 -0.20 -0.04 1.64 1.35 3i36A1 LEU 1053 HD13 -0.23 -0.01 -0.02 -0.04 0.93 0.63 3i36A1 LEU 1053 HD23 -0.08 0.06 0.08 -0.04 0.89 0.91 3i36A1 PRO 1054 HA -0.13 0.13 0.44 -0.51 4.44 4.36 3i36A1 PRO 1054 HB2 -0.18 -0.01 0.03 -0.04 2.28 2.07 3i36A1 PRO 1054 HB3 -0.12 0.05 0.07 -0.04 2.02 1.99 3i36A1 PRO 1054 HG2 -0.12 0.04 0.08 -0.04 2.03 1.99 3i36A1 PRO 1054 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 3i36A1 PRO 1054 HD2 -0.22 0.06 0.22 -0.04 3.68 3.69 3i36A1 PRO 1054 HD3 -0.14 0.19 0.17 -0.04 3.65 3.83 3i36A1 GLU 1055 H -0.46 0.07 -0.20 -0.55 8.60 7.46 3i36A1 GLU 1055 HA -0.33 0.08 0.30 -0.75 4.29 3.58 3i36A1 GLU 1055 HB2 -1.36 0.02 0.04 -0.04 2.09 0.74 3i36A1 GLU 1055 HB3 -0.53 -0.04 -0.05 -0.04 1.99 1.34 3i36A1 GLU 1055 HG2 -0.36 -0.02 -0.01 -0.04 2.34 1.90 3i36A1 GLU 1055 HG3 -0.25 0.02 -0.03 -0.04 2.34 2.04 3i36A1 TRP 1056 H -0.52 0.15 -0.09 -0.55 7.97 6.97 3i36A1 TRP 1056 HA -0.16 0.03 0.67 -0.75 4.62 4.40 3i36A1 TRP 1056 HB2 0.28 0.17 -0.08 -0.04 3.23 3.55 3i36A1 TRP 1056 HB3 -0.06 -0.05 0.00 -0.04 3.23 3.08 3i36A1 TRP 1056 HD1 0.19 0.06 -0.41 -0.04 7.22 7.01 3i36A1 TRP 1056 HE1 0.18 0.04 -0.10 -0.04 10.20 10.28 3i36A1 TRP 1056 HE3 0.06 0.06 -0.26 -0.04 7.59 7.40 3i36A1 TRP 1056 HZ2 0.18 0.05 -0.11 -0.04 7.44 7.52 3i36A1 TRP 1056 HZ3 0.33 -0.05 -0.09 -0.04 7.13 7.28 3i36A1 TRP 1056 HH2 0.21 -0.04 -0.07 -0.04 7.19 7.25 3i36A1 THR 1057 H 0.24 0.75 0.41 -0.55 8.28 9.13 3i36A1 THR 1057 HA 0.14 0.28 1.18 -0.75 4.39 5.23 3i36A1 THR 1057 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 3i36A1 THR 1057 HG23 0.04 0.00 -0.25 -0.04 1.22 0.97 3i36A1 ILE 1058 H 0.10 0.65 0.38 -0.55 8.25 8.83 3i36A1 ILE 1058 HA -0.08 0.33 1.20 -0.75 4.18 4.87 3i36A1 ILE 1058 HB 0.03 -0.05 0.15 -0.04 1.89 1.98 3i36A1 ILE 1058 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 3i36A1 ILE 1058 HG13 0.40 -0.10 -0.38 -0.04 1.21 1.09 3i36A1 ILE 1058 HG23 -0.39 0.01 -0.15 -0.04 0.93 0.37 3i36A1 ILE 1058 HD13 0.21 -0.00 -0.08 -0.04 0.88 0.96 3i36A1 ARG 1059 H -0.21 0.69 0.39 -0.55 8.46 8.78 3i36A1 ARG 1059 HA -0.24 0.23 1.17 -0.75 4.34 4.75 3i36A1 ARG 1059 HB2 -0.10 -0.05 0.10 -0.04 1.90 1.81 3i36A1 ARG 1059 HB3 -0.56 0.11 0.06 -0.04 1.80 1.37 3i36A1 ARG 1059 HG2 -0.08 -0.01 -0.19 -0.04 1.67 1.34 3i36A1 ARG 1059 HG3 -0.12 -0.03 -0.27 -0.04 1.67 1.20 3i36A1 ARG 1059 HD2 -0.55 -0.00 -0.10 -0.04 3.22 2.52 3i36A1 ARG 1059 HD3 0.09 0.08 -0.08 -0.04 3.22 3.27 3i36A1 ASP 1060 H -0.33 0.57 0.36 -0.55 8.40 8.46 3i36A1 ASP 1060 HA -0.14 0.31 1.25 -0.75 4.63 5.29 3i36A1 ASP 1060 HB2 -0.13 -0.11 0.14 -0.04 2.71 2.57 3i36A1 ASP 1060 HB3 -0.05 0.08 0.04 -0.04 2.70 2.73 3i36A1 PHE 1061 H 0.19 0.84 0.48 -0.55 8.34 9.30 3i36A1 PHE 1061 HA 0.05 0.17 1.11 -0.75 4.62 5.19 3i36A1 PHE 1061 HB2 0.13 -0.00 -0.08 -0.04 3.15 3.16 3i36A1 PHE 1061 HB3 0.06 0.05 -0.04 -0.04 3.06 3.09 3i36A1 PHE 1061 HD2 0.11 0.06 -0.40 -0.04 7.28 7.00 3i36A1 PHE 1061 HE2 0.15 0.15 -0.13 -0.04 7.38 7.50 3i36A1 PHE 1061 HZ -0.11 -0.05 -0.14 -0.04 7.32 6.99 3i36A1 VAL 1062 H 0.16 0.56 0.34 -0.55 8.24 8.75 3i36A1 VAL 1062 HA 0.10 0.20 0.84 -0.75 4.13 4.51 3i36A1 VAL 1062 HB 0.05 -0.05 0.12 -0.04 2.12 2.21 3i36A1 VAL 1062 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 3i36A1 VAL 1062 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.88 3i36A1 VAL 1063 H -0.01 0.86 0.28 -0.55 8.24 8.82 3i36A1 VAL 1063 HA -0.05 0.22 1.10 -0.75 4.13 4.64 3i36A1 VAL 1063 HB -0.14 0.08 0.05 -0.04 2.12 2.07 3i36A1 VAL 1063 HG13 0.23 -0.02 -0.20 -0.04 0.97 0.95 3i36A1 VAL 1063 HG23 0.16 -0.01 -0.22 -0.04 0.95 0.84 3i36A1 LYS 1064 H -0.14 0.76 0.36 -0.55 8.42 8.84 3i36A1 LYS 1064 HA -0.20 0.30 1.17 -0.75 4.32 4.83 3i36A1 LYS 1064 HB2 -0.07 -0.03 -0.19 -0.04 1.87 1.54 3i36A1 LYS 1064 HB3 -0.14 -0.09 0.05 -0.04 1.79 1.56 3i36A1 LYS 1064 HG2 -0.16 -0.08 -0.43 -0.04 1.46 0.75 3i36A1 LYS 1064 HG3 -0.08 0.19 -0.23 -0.04 1.46 1.30 3i36A1 LYS 1064 HD2 -0.04 -0.02 -0.15 -0.04 1.69 1.45 3i36A1 LYS 1064 HD3 -0.07 -0.07 -0.14 -0.04 1.68 1.35 3i36A1 LYS 1064 HE2 -0.05 -0.03 -0.10 -0.04 2.99 2.76 3i36A1 LYS 1064 HE3 -0.02 0.12 -0.16 -0.04 2.99 2.89 3i36A1 ASN 1065 H -0.87 0.64 0.23 -0.55 8.53 7.98 3i36A1 ASN 1065 HA -0.65 0.23 1.02 -0.75 4.76 4.60 3i36A1 ASN 1065 HB2 -2.43 0.11 0.07 -0.04 2.88 0.60 3i36A1 ASN 1065 HB3 -0.67 -0.07 0.23 -0.04 2.79 2.25 3i36A1 ASN 1065 HD21 -0.16 -0.01 -0.01 -0.04 7.03 6.81 3i36A1 ASN 1065 HD22 -0.77 0.11 -0.02 -0.04 7.74 7.01 3i36A1 MET 1066 H -0.24 0.80 0.30 -0.55 8.47 8.79 3i36A1 MET 1066 HA -0.13 0.08 0.34 -0.75 4.52 4.06 3i36A1 MET 1066 HB2 -0.11 0.01 0.10 -0.04 2.15 2.11 3i36A1 MET 1066 HB3 -0.09 -0.01 0.03 -0.04 2.03 1.92 3i36A1 MET 1066 HG2 -0.15 0.10 -0.03 -0.04 2.63 2.51 3i36A1 MET 1066 HG3 -0.10 -0.01 -0.08 -0.04 2.56 2.33 3i36A1 MET 1066 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.95 3i36A1 GLN 1067 H -0.15 0.09 -0.16 -0.55 8.47 7.70 3i36A1 GLN 1067 HA -0.05 0.12 0.53 -0.75 4.36 4.20 3i36A1 SER 1068 H -0.12 0.14 -0.23 -0.55 8.46 7.71 3i36A1 SER 1068 HA 0.01 0.24 0.79 -0.75 4.49 4.78 3i36A1 SER 1068 HB2 0.09 0.04 0.09 -0.04 3.95 4.13 3i36A1 SER 1068 HB3 0.05 -0.01 -0.03 -0.04 3.93 3.90 3i36A1 SER 1069 H -0.08 0.36 0.01 -0.55 8.46 8.21 3i36A1 SER 1069 HA -0.04 0.01 0.28 -0.75 4.49 3.99 3i36A1 SER 1069 HB2 0.01 0.27 0.06 -0.04 3.95 4.25 3i36A1 SER 1069 HB3 0.01 -0.06 0.19 -0.04 3.93 4.03 3i36A1 GLU 1070 H 0.03 -0.08 -0.42 -0.55 8.60 7.59 3i36A1 GLU 1070 HA 0.17 0.14 0.74 -0.75 4.29 4.59 3i36A1 GLU 1070 HB2 0.54 -0.12 0.05 -0.04 2.09 2.53 3i36A1 GLU 1070 HB3 0.52 0.09 0.04 -0.04 1.99 2.60 3i36A1 GLU 1070 HG2 0.19 0.04 0.01 -0.04 2.34 2.54 3i36A1 GLU 1070 HG3 0.16 0.06 -0.10 -0.04 2.34 2.41 3i36A1 SER 1071 H 0.25 0.29 0.26 -0.55 8.46 8.72 3i36A1 SER 1071 HA 0.29 0.25 0.79 -0.75 4.49 5.06 3i36A1 SER 1071 HB2 0.07 0.01 -0.00 -0.04 3.95 3.99 3i36A1 SER 1071 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.71 3i36A1 HIS 1072 H -0.01 0.64 0.40 -0.55 8.41 8.90 3i36A1 HIS 1072 HA 0.10 0.03 0.33 -0.75 4.63 4.34 3i36A1 HIS 1072 HB2 -0.02 0.03 0.24 -0.04 3.26 3.47 3i36A1 HIS 1072 HB3 0.05 0.09 0.13 -0.04 3.20 3.43 3i36A1 HIS 1072 HD2 -0.44 -0.08 -0.18 -0.04 6.97 6.22 3i36A1 HIS 1072 HE1 -0.40 0.37 -0.02 -0.04 7.75 7.66 3i36A1 PRO 1073 HA 0.16 0.20 0.77 -0.51 4.44 5.06 3i36A1 PRO 1073 HB2 0.36 0.03 -0.02 -0.04 2.28 2.61 3i36A1 PRO 1073 HB3 0.21 -0.01 0.14 -0.04 2.02 2.32 3i36A1 PRO 1073 HG2 0.26 0.06 0.09 -0.04 2.03 2.40 3i36A1 PRO 1073 HG3 0.19 -0.01 0.09 -0.04 2.03 2.25 3i36A1 PRO 1073 HD2 0.40 0.17 0.24 -0.04 3.68 4.45 3i36A1 PRO 1073 HD3 0.27 0.09 0.26 -0.04 3.65 4.23 3i36A1 LEU 1074 H 0.24 0.52 0.37 -0.55 8.37 8.95 3i36A1 LEU 1074 HA 0.31 0.38 0.64 -0.75 4.35 4.92 3i36A1 LEU 1074 HB2 0.23 0.16 -0.11 -0.04 1.64 1.88 3i36A1 LEU 1074 HB3 0.34 -0.16 -0.06 -0.04 1.64 1.72 3i36A1 LEU 1074 HG 0.25 0.13 -0.37 -0.04 1.64 1.61 3i36A1 LEU 1074 HD13 0.23 0.06 -0.28 -0.04 0.93 0.91 3i36A1 LEU 1074 HD23 0.30 -0.06 -0.49 -0.04 0.89 0.59 3i36A1 ARG 1075 H 0.17 0.80 0.38 -0.55 8.46 9.26 3i36A1 ARG 1075 HA -0.11 0.25 1.19 -0.75 4.34 4.92 3i36A1 ARG 1075 HB2 -0.65 -0.01 0.05 -0.04 1.90 1.25 3i36A1 ARG 1075 HB3 -1.06 0.03 0.16 -0.04 1.80 0.90 3i36A1 ARG 1075 HG2 -1.92 -0.08 -0.32 -0.04 1.67 -0.68 3i36A1 ARG 1075 HG3 -0.72 0.06 -0.05 -0.04 1.67 0.92 3i36A1 ARG 1075 HD2 -0.86 0.02 -0.06 -0.04 3.22 2.27 3i36A1 ARG 1075 HD3 -0.74 -0.07 -0.11 -0.04 3.22 2.25 3i36A1 GLN 1076 H -0.12 0.82 0.38 -0.55 8.47 9.00 3i36A1 GLN 1076 HA 0.06 0.21 1.06 -0.75 4.36 4.94 3i36A1 GLN 1076 HB2 0.23 0.03 -0.08 -0.04 2.15 2.30 3i36A1 GLN 1076 HB3 0.10 -0.07 0.17 -0.04 2.02 2.18 3i36A1 GLN 1076 HG2 -0.09 -0.00 -0.40 -0.04 2.40 1.86 3i36A1 GLN 1076 HG3 0.03 0.01 -0.14 -0.04 2.39 2.26 3i36A1 GLN 1076 HE21 -2.25 -0.04 -0.11 -0.04 6.97 4.53 3i36A1 GLN 1076 HE22 -0.30 0.02 -0.14 -0.04 7.69 7.23 3i36A1 PHE 1077 H 0.24 0.95 0.43 -0.55 8.34 9.41 3i36A1 PHE 1077 HA 0.06 0.10 0.90 -0.75 4.62 4.93 3i36A1 PHE 1077 HB2 -0.14 -0.02 0.31 -0.04 3.15 3.26 3i36A1 PHE 1077 HB3 -0.44 -0.06 0.04 -0.04 3.06 2.56 3i36A1 PHE 1077 HD2 -0.24 0.09 -0.04 -0.04 7.28 7.04 3i36A1 PHE 1077 HE2 -0.16 0.04 -0.13 -0.04 7.38 7.10 3i36A1 PHE 1077 HZ -0.24 0.04 -0.04 -0.04 7.32 7.05 3i36A1 HIS 1078 H 0.29 0.87 0.35 -0.55 8.41 9.37 3i36A1 HIS 1078 HA 0.09 0.19 0.95 -0.75 4.63 5.10 3i36A1 HIS 1078 HB2 -0.18 0.00 -0.01 -0.04 3.26 3.04 3i36A1 HIS 1078 HB3 0.02 -0.08 0.28 -0.04 3.20 3.38 3i36A1 HIS 1078 HD2 0.05 0.20 -0.29 -0.04 6.97 6.89 3i36A1 HIS 1078 HE1 0.29 -0.11 -0.00 -0.04 7.75 7.88 3i36A1 PHE 1079 H 0.31 0.66 0.30 -0.55 8.34 9.06 3i36A1 PHE 1079 HA -0.03 0.05 0.76 -0.75 4.62 4.64 3i36A1 PHE 1079 HB2 -1.10 0.02 0.10 -0.04 3.15 2.13 3i36A1 PHE 1079 HB3 -0.14 -0.01 0.26 -0.04 3.06 3.13 3i36A1 PHE 1079 HD2 -0.49 0.01 -0.08 -0.04 7.28 6.68 3i36A1 PHE 1079 HE2 0.18 0.00 -0.24 -0.04 7.38 7.28 3i36A1 PHE 1079 HZ 0.02 -0.07 -0.14 -0.04 7.32 7.09 3i36A1 THR 1080 H -0.24 0.40 0.29 -0.55 8.28 8.19 3i36A1 THR 1080 HA -0.08 0.15 0.47 -0.75 4.39 4.18 3i36A1 THR 1080 HB -0.17 -0.04 0.06 -0.04 4.32 4.13 3i36A1 THR 1080 HG23 -0.58 0.03 -0.13 -0.04 1.22 0.50 3i36A1 SER 1081 H -0.74 0.08 -0.11 -0.55 8.46 7.14 3i36A1 SER 1081 HA -0.12 0.25 0.64 -0.75 4.49 4.51 3i36A1 SER 1081 HB2 -0.19 -0.08 0.12 -0.04 3.95 3.76 3i36A1 SER 1081 HB3 -0.27 0.16 0.03 -0.04 3.93 3.81 3i36A1 TRP 1082 H 0.30 0.10 -0.32 -0.55 7.97 7.51 3i36A1 TRP 1082 HA 0.21 0.02 0.58 -0.75 4.62 4.67 3i36A1 TRP 1082 HB2 0.33 -0.05 0.03 -0.04 3.23 3.50 3i36A1 TRP 1082 HB3 0.09 0.03 -0.03 -0.04 3.23 3.29 3i36A1 TRP 1082 HD1 -0.02 0.46 -0.22 -0.04 7.22 7.40 3i36A1 TRP 1082 HE1 -0.11 0.07 -0.04 -0.04 10.20 10.08 3i36A1 TRP 1082 HE3 -0.18 0.02 0.02 -0.04 7.59 7.40 3i36A1 TRP 1082 HZ2 -0.26 -0.08 -0.02 -0.04 7.44 7.04 3i36A1 TRP 1082 HZ3 -0.19 0.01 0.01 -0.04 7.13 6.93 3i36A1 TRP 1082 HH2 -0.14 -0.02 0.02 -0.04 7.19 7.01 3i36A1 PRO 1083 HA 0.07 0.01 0.24 -0.51 4.44 4.25 3i36A1 PRO 1083 HB2 0.08 0.34 -0.20 -0.04 2.28 2.47 3i36A1 PRO 1083 HB3 0.04 -0.06 0.06 -0.04 2.02 2.02 3i36A1 PRO 1083 HG2 -0.15 0.25 -0.46 -0.04 2.03 1.63 3i36A1 PRO 1083 HG3 -0.08 -0.05 0.03 -0.04 2.03 1.89 3i36A1 PRO 1083 HD2 -0.60 0.11 -0.04 -0.04 3.68 3.11 3i36A1 PRO 1083 HD3 -0.39 0.04 0.22 -0.04 3.65 3.47 3i36A1 ASP 1084 H 0.06 0.08 0.15 -0.55 8.40 8.15 3i36A1 ASP 1084 HA -0.03 0.08 0.41 -0.75 4.63 4.34 3i36A1 ASP 1084 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 3i36A1 ASP 1084 HB3 -0.29 0.00 0.00 -0.04 2.70 2.38 3i36A1 HIS 1085 H 0.12 0.09 -0.20 -0.55 8.41 7.88 3i36A1 HIS 1085 HA 0.07 0.14 0.82 -0.75 4.63 4.91 3i36A1 HIS 1085 HB2 0.04 -0.02 0.01 -0.04 3.26 3.25 3i36A1 HIS 1085 HB3 0.04 -0.02 0.00 -0.04 3.20 3.18 3i36A1 HIS 1085 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 3i36A1 HIS 1085 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.67 3i36A1 GLY 1086 H 0.15 0.06 0.07 -0.55 8.43 8.16 3i36A1 GLY 1086 HA2 0.10 -0.09 0.30 -0.51 4.01 3.82 3i36A1 GLY 1086 HA3 0.08 0.11 0.36 -0.51 4.01 4.05 3i36A1 VAL 1087 H -0.01 0.06 0.10 -0.55 8.24 7.84 3i36A1 VAL 1087 HA -0.24 0.13 0.57 -0.75 4.13 3.84 3i36A1 VAL 1087 HB -1.09 0.07 0.06 -0.04 2.12 1.12 3i36A1 VAL 1087 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.71 3i36A1 VAL 1087 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 3i36A1 PRO 1088 HA -0.28 0.08 0.53 -0.51 4.44 4.26 3i36A1 PRO 1088 HB2 -0.09 0.21 0.08 -0.04 2.28 2.44 3i36A1 PRO 1088 HB3 -0.17 -0.02 0.16 -0.04 2.02 1.94 3i36A1 PRO 1088 HG2 -1.01 -0.02 0.10 -0.04 2.03 1.05 3i36A1 PRO 1088 HG3 -1.14 0.08 0.13 -0.04 2.03 1.05 3i36A1 PRO 1088 HD2 -2.18 0.05 0.17 -0.04 3.68 1.68 3i36A1 PRO 1088 HD3 -2.54 0.13 0.22 -0.04 3.65 1.42 3i36A1 ASP 1089 H -0.05 0.11 0.21 -0.55 8.40 8.13 3i36A1 ASP 1089 HA 0.02 0.12 0.44 -0.75 4.63 4.45 3i36A1 ASP 1089 HB2 0.00 -0.06 0.12 -0.04 2.71 2.73 3i36A1 ASP 1089 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3i36A1 THR 1090 H 0.05 0.07 -0.11 -0.55 8.28 7.74 3i36A1 THR 1090 HA 0.04 0.29 0.85 -0.75 4.39 4.81 3i36A1 THR 1090 HB 0.03 -0.12 0.13 -0.04 4.32 4.31 3i36A1 THR 1090 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 3i36A1 THR 1091 H -0.01 0.19 0.14 -0.55 8.28 8.04 3i36A1 THR 1091 HA 0.04 0.22 0.71 -0.75 4.39 4.61 3i36A1 THR 1091 HB -0.28 -0.00 0.05 -0.04 4.32 4.04 3i36A1 THR 1091 HG23 -0.57 0.03 -0.24 -0.04 1.22 0.40 3i36A1 ASP 1092 H 0.04 0.09 0.01 -0.55 8.40 7.99 3i36A1 ASP 1092 HA 0.07 0.13 0.21 -0.75 4.63 4.29 3i36A1 ASP 1092 HB2 0.09 0.07 0.00 -0.04 2.71 2.83 3i36A1 ASP 1092 HB3 0.04 0.09 0.07 -0.04 2.70 2.87 3i36A1 LEU 1093 H 0.17 0.11 -0.28 -0.55 8.37 7.83 3i36A1 LEU 1093 HA 0.43 0.11 0.31 -0.75 4.35 4.44 3i36A1 LEU 1093 HB2 0.29 0.01 0.02 -0.04 1.64 1.92 3i36A1 LEU 1093 HB3 0.55 0.06 -0.06 -0.04 1.64 2.15 3i36A1 LEU 1093 HG 0.13 -0.08 -0.02 -0.04 1.64 1.63 3i36A1 LEU 1093 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 3i36A1 LEU 1093 HD23 0.09 0.02 -0.04 -0.04 0.89 0.92 3i36A1 LEU 1094 H 0.23 0.15 -0.20 -0.55 8.37 8.00 3i36A1 LEU 1094 HA 0.05 0.08 0.42 -0.75 4.35 4.15 3i36A1 LEU 1094 HB2 -0.08 0.01 0.08 -0.04 1.64 1.61 3i36A1 LEU 1094 HB3 0.11 0.09 0.06 -0.04 1.64 1.86 3i36A1 LEU 1094 HG 0.10 0.00 -0.11 -0.04 1.64 1.59 3i36A1 LEU 1094 HD13 -0.56 -0.00 0.02 -0.04 0.93 0.34 3i36A1 LEU 1094 HD23 0.18 0.01 -0.05 -0.04 0.89 0.99 3i36A1 ILE 1095 H 0.10 0.50 -0.24 -0.55 8.25 8.07 3i36A1 ILE 1095 HA -0.07 0.07 0.45 -0.75 4.18 3.87 3i36A1 ILE 1095 HB 0.07 0.04 0.09 -0.04 1.89 2.05 3i36A1 ILE 1095 HG12 -0.12 0.01 -0.02 -0.04 1.49 1.31 3i36A1 ILE 1095 HG13 -0.06 -0.02 0.01 -0.04 1.21 1.10 3i36A1 ILE 1095 HG23 0.12 0.00 -0.16 -0.04 0.93 0.86 3i36A1 ILE 1095 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.59 3i36A1 ASN 1096 H 0.23 0.77 -0.01 -0.55 8.53 8.97 3i36A1 ASN 1096 HA 0.32 0.00 0.48 -0.75 4.76 4.81 3i36A1 ASN 1096 HB2 0.46 0.00 0.13 -0.04 2.88 3.44 3i36A1 ASN 1096 HB3 0.35 0.00 0.00 -0.04 2.79 3.10 3i36A1 ASN 1096 HD21 0.14 -0.04 -0.07 -0.04 7.03 7.02 3i36A1 ASN 1096 HD22 0.26 -0.06 -0.10 -0.04 7.74 7.80 3i36A1 PHE 1097 H 0.18 0.61 -0.25 -0.55 8.34 8.32 3i36A1 PHE 1097 HA -0.89 0.03 0.43 -0.75 4.62 3.44 3i36A1 PHE 1097 HB2 -0.76 0.01 0.06 -0.04 3.15 2.41 3i36A1 PHE 1097 HB3 -0.13 0.12 0.20 -0.04 3.06 3.21 3i36A1 PHE 1097 HD2 -0.79 0.02 -0.11 -0.04 7.28 6.35 3i36A1 PHE 1097 HE2 -0.20 -0.00 -0.22 -0.04 7.38 6.91 3i36A1 PHE 1097 HZ 0.05 0.24 -0.15 -0.04 7.32 7.42 3i36A1 ARG 1098 H 0.09 0.67 -0.08 -0.55 8.46 8.58 3i36A1 ARG 1098 HA -0.03 0.03 0.46 -0.75 4.34 4.04 3i36A1 ARG 1098 HB2 -0.21 0.05 0.13 -0.04 1.90 1.82 3i36A1 ARG 1098 HB3 -0.39 0.09 0.08 -0.04 1.80 1.54 3i36A1 ARG 1098 HG2 -0.32 -0.05 0.06 -0.04 1.67 1.32 3i36A1 ARG 1098 HG3 -0.88 0.03 0.01 -0.04 1.67 0.79 3i36A1 ARG 1098 HD2 -0.39 -0.00 0.01 -0.04 3.22 2.79 3i36A1 ARG 1098 HD3 -0.48 -0.01 -0.14 -0.04 3.22 2.55 3i36A1 TYR 1099 H -0.09 0.53 -0.18 -0.55 8.29 8.01 3i36A1 TYR 1099 HA -0.13 0.00 0.45 -0.75 4.56 4.13 3i36A1 TYR 1099 HB2 -0.04 0.00 0.17 -0.04 3.06 3.15 3i36A1 TYR 1099 HB3 -0.05 0.00 -0.00 -0.04 2.98 2.89 3i36A1 TYR 1099 HD2 -0.07 -0.03 -0.10 -0.04 7.15 6.91 3i36A1 TYR 1099 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.62 3i36A1 LEU 1100 H -0.11 0.48 -0.26 -0.55 8.37 7.93 3i36A1 LEU 1100 HA 0.02 0.03 0.42 -0.75 4.35 4.06 3i36A1 LEU 1100 HB2 -0.41 0.16 0.19 -0.04 1.64 1.54 3i36A1 LEU 1100 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3i36A1 LEU 1100 HG 0.01 0.19 0.04 -0.04 1.64 1.84 3i36A1 LEU 1100 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.92 3i36A1 LEU 1100 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.95 3i36A1 VAL 1101 H -0.59 0.51 -0.08 -0.55 8.24 7.54 3i36A1 VAL 1101 HA -1.47 0.02 0.39 -0.75 4.13 2.32 3i36A1 VAL 1101 HB -0.30 0.11 0.17 -0.04 2.12 2.06 3i36A1 VAL 1101 HG13 -0.24 -0.00 -0.12 -0.04 0.97 0.56 3i36A1 VAL 1101 HG23 -1.28 0.04 0.02 -0.04 0.95 -0.30 3i36A1 ARG 1102 H -0.18 0.59 -0.14 -0.55 8.46 8.17 3i36A1 ARG 1102 HA -0.04 0.03 0.38 -0.75 4.34 3.96 3i36A1 ARG 1102 HB2 -0.10 0.01 0.16 -0.04 1.90 1.93 3i36A1 ARG 1102 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.69 3i36A1 ARG 1102 HG2 -0.15 0.02 0.01 -0.04 1.67 1.52 3i36A1 ARG 1102 HG3 -0.28 -0.05 -0.02 -0.04 1.67 1.28 3i36A1 ARG 1102 HD2 0.11 0.01 0.00 -0.04 3.22 3.30 3i36A1 ARG 1102 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 3i36A1 ASP 1103 H -0.00 0.58 -0.17 -0.55 8.40 8.27 3i36A1 ASP 1103 HA 0.04 -0.00 0.41 -0.75 4.63 4.33 3i36A1 ASP 1103 HB2 0.06 0.02 0.13 -0.04 2.71 2.88 3i36A1 ASP 1103 HB3 0.09 0.10 0.16 -0.04 2.70 3.01 3i36A1 TYR 1104 H 0.18 0.49 -0.17 -0.55 8.29 8.24 3i36A1 TYR 1104 HA 0.08 0.02 0.48 -0.75 4.56 4.39 3i36A1 TYR 1104 HB2 0.30 -0.07 0.08 -0.04 3.06 3.34 3i36A1 TYR 1104 HB3 0.22 0.14 0.17 -0.04 2.98 3.47 3i36A1 TYR 1104 HD2 0.20 -0.01 -0.07 -0.04 7.15 7.23 3i36A1 TYR 1104 HE2 0.19 0.03 -0.16 -0.04 6.85 6.87 3i36A1 MET 1105 H 0.08 0.56 -0.04 -0.55 8.47 8.52 3i36A1 MET 1105 HA -0.13 0.03 0.36 -0.75 4.52 4.02 3i36A1 MET 1105 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 3i36A1 MET 1105 HB3 -0.06 -0.01 0.05 -0.04 2.03 1.97 3i36A1 MET 1105 HG2 0.04 0.20 0.00 -0.04 2.63 2.84 3i36A1 MET 1105 HG3 -0.01 -0.09 -0.03 -0.04 2.56 2.39 3i36A1 MET 1105 HE3 -0.07 0.03 0.04 -0.04 2.10 2.06 3i36A1 LYS 1106 H -0.04 0.37 -0.58 -0.55 8.42 7.62 3i36A1 LYS 1106 HA -0.08 0.01 0.46 -0.75 4.32 3.96 3i36A1 LYS 1106 HB2 -0.03 0.24 0.12 -0.04 1.87 2.17 3i36A1 LYS 1106 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.71 3i36A1 LYS 1106 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 3i36A1 LYS 1106 HG3 -0.00 0.25 0.06 -0.04 1.46 1.72 3i36A1 LYS 1106 HD2 0.01 0.03 0.06 -0.04 1.69 1.74 3i36A1 LYS 1106 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3i36A1 LYS 1106 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3i36A1 LYS 1106 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 3i36A1 GLN 1107 H -0.20 0.61 -0.37 -0.55 8.47 7.96 3i36A1 GLN 1107 HA -0.11 0.05 0.55 -0.75 4.36 4.09 3i36A1 GLN 1107 HB2 -0.34 0.14 0.09 -0.04 2.15 2.00 3i36A1 GLN 1107 HB3 -0.12 -0.10 0.13 -0.04 2.02 1.89 3i36A1 GLN 1107 HG2 -0.04 -0.06 -0.04 -0.04 2.40 2.21 3i36A1 GLN 1107 HG3 -0.07 0.12 0.06 -0.04 2.39 2.45 3i36A1 GLN 1107 HE21 0.11 -0.10 -0.04 -0.04 6.97 6.90 3i36A1 GLN 1107 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 3i36A1 ILE 1108 H -0.24 0.39 -0.35 -0.55 8.25 7.50 3i36A1 ILE 1108 HA -0.44 0.08 0.47 -0.75 4.18 3.54 3i36A1 ILE 1108 HB -0.25 0.14 0.16 -0.04 1.89 1.90 3i36A1 ILE 1108 HG12 -0.54 0.08 -0.07 -0.04 1.49 0.92 3i36A1 ILE 1108 HG13 -0.21 -0.10 -0.11 -0.04 1.21 0.76 3i36A1 ILE 1108 HG23 -0.48 0.05 -0.00 -0.04 0.93 0.46 3i36A1 ILE 1108 HD13 -0.49 0.00 -0.19 -0.04 0.88 0.16 3i36A1 PRO 1109 HA -0.20 0.03 0.43 -0.51 4.44 4.19 3i36A1 PRO 1109 HB2 -0.27 0.18 -0.06 -0.04 2.28 2.09 3i36A1 PRO 1109 HB3 -0.19 -0.06 0.13 -0.04 2.02 1.86 3i36A1 PRO 1109 HG2 -0.53 0.05 0.07 -0.04 2.03 1.57 3i36A1 PRO 1109 HG3 -0.30 -0.02 0.11 -0.04 2.03 1.77 3i36A1 PRO 1109 HD2 -1.32 0.12 0.16 -0.04 3.68 2.59 3i36A1 PRO 1109 HD3 -0.82 0.10 0.25 -0.04 3.65 3.13 3i36A1 PRO 1110 HA -0.14 0.05 0.43 -0.51 4.44 4.27 3i36A1 PRO 1110 HB2 -0.09 0.03 -0.08 -0.04 2.28 2.10 3i36A1 PRO 1110 HB3 -0.10 -0.04 0.09 -0.04 2.02 1.93 3i36A1 PRO 1110 HG2 -0.08 -0.00 0.06 -0.04 2.03 1.96 3i36A1 PRO 1110 HG3 -0.10 0.04 0.08 -0.04 2.03 2.01 3i36A1 PRO 1110 HD2 -0.12 0.10 0.17 -0.04 3.68 3.79 3i36A1 PRO 1110 HD3 -0.13 0.12 0.22 -0.04 3.65 3.82 3i36A1 GLU 1111 H -0.11 0.04 0.10 -0.55 8.60 8.08 3i36A1 GLU 1111 HA -0.08 -0.07 0.25 -0.75 4.29 3.63 3i36A1 GLU 1111 HB2 -0.08 0.20 -0.00 -0.04 2.09 2.17 3i36A1 GLU 1111 HB3 -0.07 0.01 0.13 -0.04 1.99 2.02 3i36A1 GLU 1111 HG2 -0.07 -0.05 -0.01 -0.04 2.34 2.16 3i36A1 GLU 1111 HG3 -0.08 -0.09 -0.25 -0.04 2.34 1.89 3i36A1 SER 1112 H -0.12 0.03 -0.28 -0.55 8.46 7.55 3i36A1 SER 1112 HA -0.04 0.40 0.88 -0.75 4.49 4.98 3i36A1 SER 1112 HB2 -0.18 0.04 -0.06 -0.04 3.95 3.71 3i36A1 SER 1112 HB3 -0.17 -0.02 0.08 -0.04 3.93 3.78 3i36A1 PRO 1113 HA -0.08 0.13 0.26 -0.51 4.44 4.24 3i36A1 PRO 1113 HB2 0.03 -0.12 -0.31 -0.04 2.28 1.84 3i36A1 PRO 1113 HB3 0.08 0.07 -0.34 -0.04 2.02 1.79 3i36A1 PRO 1113 HG2 0.08 0.02 -0.04 -0.04 2.03 2.04 3i36A1 PRO 1113 HG3 0.07 -0.01 -0.06 -0.04 2.03 1.99 3i36A1 PRO 1113 HD2 0.01 0.18 -0.05 -0.04 3.68 3.77 3i36A1 PRO 1113 HD3 -0.01 0.29 -0.06 -0.04 3.65 3.82 3i36A1 ILE 1114 H -0.20 0.69 0.44 -0.55 8.25 8.64 3i36A1 ILE 1114 HA 0.06 0.13 0.85 -0.75 4.18 4.47 3i36A1 ILE 1114 HB -0.00 -0.07 0.17 -0.04 1.89 1.95 3i36A1 ILE 1114 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 3i36A1 ILE 1114 HG13 -0.18 0.17 0.14 -0.04 1.21 1.30 3i36A1 ILE 1114 HG23 0.19 -0.03 -0.22 -0.04 0.93 0.83 3i36A1 ILE 1114 HD13 -0.17 -0.04 -0.01 -0.04 0.88 0.62 3i36A1 LEU 1115 H 0.08 0.64 0.35 -0.55 8.37 8.90 3i36A1 LEU 1115 HA 0.03 0.18 0.77 -0.75 4.35 4.58 3i36A1 LEU 1115 HB2 -0.09 0.07 0.03 -0.04 1.64 1.62 3i36A1 LEU 1115 HB3 -0.02 -0.07 0.22 -0.04 1.64 1.73 3i36A1 LEU 1115 HG -0.17 0.05 -0.09 -0.04 1.64 1.39 3i36A1 LEU 1115 HD13 -0.67 -0.01 -0.12 -0.04 0.93 0.09 3i36A1 LEU 1115 HD23 0.08 -0.01 -0.39 -0.04 0.89 0.54 3i36A1 VAL 1116 H 0.09 0.92 0.48 -0.55 8.24 9.17 3i36A1 VAL 1116 HA -0.00 0.22 1.15 -0.75 4.13 4.74 3i36A1 VAL 1116 HB 0.06 0.00 0.11 -0.04 2.12 2.24 3i36A1 VAL 1116 HG13 -0.11 -0.05 -0.06 -0.04 0.97 0.71 3i36A1 VAL 1116 HG23 0.26 0.03 -0.21 -0.04 0.95 0.99 3i36A1 HIS 1117 H -0.19 0.75 0.44 -0.55 8.41 8.87 3i36A1 HIS 1117 HA -0.03 0.09 0.65 -0.75 4.63 4.59 3i36A1 HIS 1117 HB2 -0.02 0.09 -0.24 -0.04 3.26 3.06 3i36A1 HIS 1117 HB3 0.00 0.05 -0.31 -0.04 3.20 2.91 3i36A1 HIS 1117 HD2 0.05 0.04 -0.23 -0.04 6.97 6.79 3i36A1 HIS 1117 HE1 0.18 -0.02 -0.09 -0.04 7.75 7.78 3i36A1 CYS 1118 H 0.04 0.04 -0.04 -0.55 8.50 7.99 3i36A1 CYS 1118 HA -0.11 0.12 0.46 -0.75 4.58 4.30 3i36A1 CYS 1118 HB2 -0.16 0.03 0.20 -0.04 2.97 3.00 3i36A1 CYS 1118 HB3 -0.24 0.17 0.04 -0.04 2.97 2.90 3i36A1 SER 1119 H -0.02 -0.02 0.18 -0.55 8.46 8.06 3i36A1 SER 1119 HA 0.11 0.00 0.76 -0.75 4.49 4.61 3i36A1 SER 1119 HB2 0.27 0.00 0.14 -0.04 3.95 4.32 3i36A1 SER 1119 HB3 0.06 0.00 0.18 -0.04 3.93 4.14 3i36A1 ALA 1120 H 0.07 -0.01 0.21 -0.55 8.40 8.13 3i36A1 ALA 1120 HA 0.30 0.28 0.65 -0.75 4.34 4.81 3i36A1 ALA 1120 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 3i36A1 GLY 1121 H 0.02 -0.27 -0.18 -0.55 8.43 7.45 3i36A1 GLY 1121 HA2 0.00 -0.22 0.23 -0.51 4.01 3.51 3i36A1 GLY 1121 HA3 0.02 0.47 0.13 -0.51 4.01 4.11 3i36A1 VAL 1122 H -0.04 -0.31 -0.11 -0.55 8.24 7.23 3i36A1 VAL 1122 HA -0.03 0.39 0.80 -0.75 4.13 4.53 3i36A1 VAL 1122 HB -0.02 0.15 -0.45 -0.04 2.12 1.77 3i36A1 VAL 1122 HG13 -0.03 0.07 -0.45 -0.04 0.97 0.51 3i36A1 VAL 1122 HG23 -0.04 -0.06 -0.15 -0.04 0.95 0.66 3i36A1 GLY 1123 H -0.09 -0.04 0.13 -0.55 8.43 7.89 3i36A1 GLY 1123 HA2 -0.02 0.06 0.52 -0.51 4.01 4.06 3i36A1 GLY 1123 HA3 -0.10 0.10 0.43 -0.51 4.01 3.92 3i36A1 ARG 1124 H -0.36 0.15 0.16 -0.55 8.46 7.86 3i36A1 ARG 1124 HA -0.60 0.11 0.49 -0.75 4.34 3.59 3i36A1 ARG 1124 HB2 -0.55 -0.12 0.12 -0.04 1.90 1.31 3i36A1 ARG 1124 HB3 -1.05 0.13 0.07 -0.04 1.80 0.90 3i36A1 ARG 1124 HG2 -2.87 0.04 0.09 -0.04 1.67 -1.11 3i36A1 ARG 1124 HG3 -0.86 -0.15 0.15 -0.04 1.67 0.77 3i36A1 ARG 1124 HD2 -0.62 -0.04 0.16 -0.04 3.22 2.67 3i36A1 ARG 1124 HD3 -1.36 0.12 0.15 -0.04 3.22 2.09 3i36A1 THR 1125 H -0.17 -0.11 -0.46 -0.55 8.28 6.99 3i36A1 THR 1125 HA -0.06 0.14 0.16 -0.75 4.39 3.87 3i36A1 THR 1125 HB -0.05 -0.16 -0.58 -0.04 4.32 3.48 3i36A1 THR 1125 HG23 -0.02 0.09 -0.30 -0.04 1.22 0.95 3i36A1 GLY 1126 H -0.04 0.19 -0.59 -0.55 8.43 7.45 3i36A1 GLY 1126 HA2 -0.03 0.13 0.31 -0.51 4.01 3.92 3i36A1 GLY 1126 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 3i36A1 THR 1127 H 0.04 0.49 -0.24 -0.55 8.28 8.02 3i36A1 THR 1127 HA 0.11 0.03 0.42 -0.75 4.39 4.19 3i36A1 THR 1127 HB 0.26 0.09 0.18 -0.04 4.32 4.81 3i36A1 THR 1127 HG23 0.43 -0.01 -0.08 -0.04 1.22 1.52 3i36A1 PHE 1128 H 0.19 0.69 -0.11 -0.55 8.34 8.56 3i36A1 PHE 1128 HA 0.04 -0.04 0.34 -0.75 4.62 4.20 3i36A1 PHE 1128 HB2 0.02 -0.04 0.06 -0.04 3.15 3.15 3i36A1 PHE 1128 HB3 -0.06 0.14 0.11 -0.04 3.06 3.21 3i36A1 PHE 1128 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 3i36A1 PHE 1128 HE2 0.12 0.01 -0.10 -0.04 7.38 7.38 3i36A1 PHE 1128 HZ -0.16 0.03 -0.03 -0.04 7.32 7.12 3i36A1 ILE 1129 H -0.00 0.62 -0.17 -0.55 8.25 8.14 3i36A1 ILE 1129 HA -0.60 0.02 0.34 -0.75 4.18 3.17 3i36A1 ILE 1129 HB -0.23 0.04 0.09 -0.04 1.89 1.75 3i36A1 ILE 1129 HG12 -1.37 -0.02 -0.05 -0.04 1.49 0.01 3i36A1 ILE 1129 HG13 -0.17 0.05 0.00 -0.04 1.21 1.06 3i36A1 ILE 1129 HG23 -0.60 -0.01 -0.17 -0.04 0.93 0.10 3i36A1 ILE 1129 HD13 -0.20 0.01 -0.15 -0.04 0.88 0.50 3i36A1 ALA 1130 H -0.09 0.68 -0.21 -0.55 8.40 8.24 3i36A1 ALA 1130 HA -0.06 0.02 0.33 -0.75 4.34 3.89 3i36A1 ALA 1130 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 3i36A1 ILE 1131 H -0.13 0.67 -0.16 -0.55 8.25 8.08 3i36A1 ILE 1131 HA -0.15 -0.05 0.35 -0.75 4.18 3.58 3i36A1 ILE 1131 HB -0.27 0.19 0.16 -0.04 1.89 1.93 3i36A1 ILE 1131 HG12 -0.12 -0.09 0.03 -0.04 1.49 1.27 3i36A1 ILE 1131 HG13 -0.01 0.17 0.07 -0.04 1.21 1.40 3i36A1 ILE 1131 HG23 -0.24 -0.03 -0.18 -0.04 0.93 0.43 3i36A1 ILE 1131 HD13 0.12 -0.04 -0.13 -0.04 0.88 0.80 3i36A1 ASP 1132 H -0.37 0.61 -0.21 -0.55 8.40 7.88 3i36A1 ASP 1132 HA -0.35 -0.02 0.37 -0.75 4.63 3.87 3i36A1 ASP 1132 HB2 -0.47 0.01 0.11 -0.04 2.71 2.32 3i36A1 ASP 1132 HB3 -0.07 0.18 0.18 -0.04 2.70 2.94 3i36A1 ARG 1133 H -0.06 0.63 -0.13 -0.55 8.46 8.36 3i36A1 ARG 1133 HA 0.23 -0.06 0.47 -0.75 4.34 4.23 3i36A1 ARG 1133 HB2 0.02 0.10 0.14 -0.04 1.90 2.12 3i36A1 ARG 1133 HB3 0.12 -0.05 -0.05 -0.04 1.80 1.78 3i36A1 ARG 1133 HG2 0.22 -0.30 -0.02 -0.04 1.67 1.53 3i36A1 ARG 1133 HG3 0.10 0.19 0.08 -0.04 1.67 2.01 3i36A1 ARG 1133 HD2 0.08 0.38 -0.01 -0.04 3.22 3.64 3i36A1 ARG 1133 HD3 -0.00 -0.04 -0.15 -0.04 3.22 2.98 3i36A1 LEU 1134 H -0.07 0.77 -0.07 -0.55 8.37 8.45 3i36A1 LEU 1134 HA -0.05 -0.06 0.43 -0.75 4.35 3.92 3i36A1 LEU 1134 HB2 -0.14 0.14 0.16 -0.04 1.64 1.76 3i36A1 LEU 1134 HB3 -0.15 -0.08 -0.03 -0.04 1.64 1.35 3i36A1 LEU 1134 HG -0.04 0.11 0.02 -0.04 1.64 1.69 3i36A1 LEU 1134 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.65 3i36A1 LEU 1134 HD23 -0.06 -0.04 -0.07 -0.04 0.89 0.68 3i36A1 ILE 1135 H -0.20 0.64 -0.20 -0.55 8.25 7.94 3i36A1 ILE 1135 HA -0.18 -0.01 0.42 -0.75 4.18 3.65 3i36A1 ILE 1135 HB -0.42 0.16 0.16 -0.04 1.89 1.75 3i36A1 ILE 1135 HG12 -0.21 -0.06 -0.00 -0.04 1.49 1.17 3i36A1 ILE 1135 HG13 -0.25 0.14 0.07 -0.04 1.21 1.12 3i36A1 ILE 1135 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.45 3i36A1 ILE 1135 HD13 -0.50 -0.03 -0.06 -0.04 0.88 0.24 3i36A1 TYR 1136 H -0.22 0.50 -0.10 -0.55 8.29 7.92 3i36A1 TYR 1136 HA -0.32 0.06 0.43 -0.75 4.56 3.97 3i36A1 TYR 1136 HB2 -0.54 0.12 0.21 -0.04 3.06 2.81 3i36A1 TYR 1136 HB3 -1.74 -0.01 -0.03 -0.04 2.98 1.16 3i36A1 TYR 1136 HD2 -0.11 -0.00 0.02 -0.04 7.15 7.02 3i36A1 TYR 1136 HE2 0.08 0.01 -0.02 -0.04 6.85 6.88 3i36A1 GLN 1137 H -0.16 0.53 -0.16 -0.55 8.47 8.14 3i36A1 GLN 1137 HA 0.01 0.00 0.38 -0.75 4.36 3.99 3i36A1 GLN 1137 HB2 0.00 0.15 0.24 -0.04 2.15 2.50 3i36A1 GLN 1137 HB3 -0.03 0.14 0.13 -0.04 2.02 2.23 3i36A1 GLN 1137 HG2 0.07 0.00 -0.12 -0.04 2.40 2.31 3i36A1 GLN 1137 HG3 0.23 0.03 -0.01 -0.04 2.39 2.59 3i36A1 GLN 1137 HE21 0.07 -0.00 -0.08 -0.04 6.97 6.92 3i36A1 GLN 1137 HE22 0.10 0.08 -0.09 -0.04 7.69 7.75 3i36A1 ILE 1138 H -0.11 0.72 -0.03 -0.55 8.25 8.28 3i36A1 ILE 1138 HA -0.07 -0.07 0.46 -0.75 4.18 3.75 3i36A1 ILE 1138 HB -0.12 0.13 0.21 -0.04 1.89 2.07 3i36A1 ILE 1138 HG12 -0.15 -0.09 -0.05 -0.04 1.49 1.16 3i36A1 ILE 1138 HG13 -0.14 0.07 0.05 -0.04 1.21 1.15 3i36A1 ILE 1138 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.62 3i36A1 ILE 1138 HD13 -0.19 -0.03 -0.07 -0.04 0.88 0.54 3i36A1 GLU 1139 H -0.11 0.68 -0.07 -0.55 8.60 8.55 3i36A1 GLU 1139 HA -0.04 0.01 0.38 -0.75 4.29 3.89 3i36A1 GLU 1139 HB2 -0.08 0.06 0.20 -0.04 2.09 2.23 3i36A1 GLU 1139 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 3i36A1 GLU 1139 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 3i36A1 GLU 1139 HG3 -0.08 0.05 0.08 -0.04 2.34 2.35 3i36A1 ASN 1140 H -0.09 0.63 -0.07 -0.55 8.53 8.45 3i36A1 ASN 1140 HA 0.01 0.13 0.59 -0.75 4.76 4.74 3i36A1 ASN 1140 HB2 -0.06 0.03 0.07 -0.04 2.88 2.89 3i36A1 ASN 1140 HB3 0.10 -0.04 0.04 -0.04 2.79 2.85 3i36A1 ASN 1140 HD21 0.06 -0.05 -0.00 -0.04 7.03 6.99 3i36A1 ASN 1140 HD22 -0.68 -0.04 -0.06 -0.04 7.74 6.92 3i36A1 GLU 1141 H -0.01 0.42 0.01 -0.55 8.60 8.48 3i36A1 GLU 1141 HA 0.03 0.21 0.99 -0.75 4.29 4.76 3i36A1 GLU 1141 HB2 0.05 -0.00 0.03 -0.04 2.09 2.12 3i36A1 GLU 1141 HB3 0.04 -0.05 0.07 -0.04 1.99 2.00 3i36A1 GLU 1141 HG2 0.09 0.10 -0.22 -0.04 2.34 2.28 3i36A1 GLU 1141 HG3 0.14 -0.08 -0.26 -0.04 2.34 2.11 3i36A1 ASN 1142 H -0.01 0.37 0.13 -0.55 8.53 8.47 3i36A1 ASN 1142 HA -0.02 0.13 0.47 -0.75 4.76 4.58 3i36A1 ASN 1142 HB2 0.00 0.19 0.03 -0.04 2.88 3.07 3i36A1 ASN 1142 HB3 0.00 -0.20 0.29 -0.04 2.79 2.84 3i36A1 ASN 1142 HD21 0.00 0.04 -0.10 -0.04 7.03 6.93 3i36A1 ASN 1142 HD22 0.01 0.02 -0.22 -0.04 7.74 7.51 3i36A1 THR 1143 H -0.01 0.34 -0.21 -0.55 8.28 7.85 3i36A1 THR 1143 HA 0.00 0.08 1.00 -0.75 4.39 4.72 3i36A1 THR 1143 HB 0.01 -0.05 -0.17 -0.04 4.32 4.08 3i36A1 THR 1143 HG23 0.01 0.12 -0.27 -0.04 1.22 1.05 3i36A1 VAL 1144 H -0.00 0.75 0.31 -0.55 8.24 8.75 3i36A1 VAL 1144 HA -0.03 0.18 0.73 -0.75 4.13 4.26 3i36A1 VAL 1144 HB -0.12 -0.07 0.07 -0.04 2.12 1.96 3i36A1 VAL 1144 HG13 -0.24 0.03 -0.24 -0.04 0.97 0.48 3i36A1 VAL 1144 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.72 3i36A1 ASP 1145 H 0.02 0.24 -0.07 -0.55 8.40 8.05 3i36A1 ASP 1145 HA 0.08 0.34 0.65 -0.75 4.63 4.94 3i36A1 ASP 1145 HB2 0.05 0.09 -0.21 -0.04 2.71 2.60 3i36A1 ASP 1145 HB3 0.07 0.04 0.08 -0.04 2.70 2.85 3i36A1 VAL 1146 H 0.13 0.26 0.02 -0.55 8.24 8.10 3i36A1 VAL 1146 HA 0.06 0.12 0.39 -0.75 4.13 3.94 3i36A1 VAL 1146 HB 0.15 0.01 0.08 -0.04 2.12 2.32 3i36A1 VAL 1146 HG13 -0.20 0.03 -0.10 -0.04 0.97 0.66 3i36A1 VAL 1146 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 3i36A1 TYR 1147 H 0.36 0.12 -0.07 -0.55 8.29 8.15 3i36A1 TYR 1147 HA 0.37 0.12 0.33 -0.75 4.56 4.63 3i36A1 TYR 1147 HB2 0.29 0.02 0.09 -0.04 3.06 3.41 3i36A1 TYR 1147 HB3 0.15 -0.04 0.06 -0.04 2.98 3.11 3i36A1 TYR 1147 HD2 0.15 -0.05 -0.18 -0.04 7.15 7.03 3i36A1 TYR 1147 HE2 0.05 0.11 -0.05 -0.04 6.85 6.92 3i36A1 GLY 1148 H 0.26 0.02 -0.38 -0.55 8.43 7.79 3i36A1 GLY 1148 HA2 0.14 0.08 0.29 -0.51 4.01 4.01 3i36A1 GLY 1148 HA3 0.12 0.05 0.20 -0.51 4.01 3.87 3i36A1 ILE 1149 H 0.11 0.39 -0.27 -0.55 8.25 7.94 3i36A1 ILE 1149 HA 0.08 0.09 0.43 -0.75 4.18 4.02 3i36A1 ILE 1149 HB 0.07 0.03 0.19 -0.04 1.89 2.13 3i36A1 ILE 1149 HG12 0.06 0.03 -0.06 -0.04 1.49 1.48 3i36A1 ILE 1149 HG13 0.07 0.04 0.00 -0.04 1.21 1.28 3i36A1 ILE 1149 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 3i36A1 ILE 1149 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 3i36A1 VAL 1150 H 0.12 0.64 -0.03 -0.55 8.24 8.42 3i36A1 VAL 1150 HA 0.08 0.01 0.27 -0.75 4.13 3.73 3i36A1 VAL 1150 HB 0.17 0.02 0.09 -0.04 2.12 2.35 3i36A1 VAL 1150 HG13 0.11 0.02 -0.09 -0.04 0.97 0.97 3i36A1 VAL 1150 HG23 0.25 0.00 -0.00 -0.04 0.95 1.15 3i36A1 TYR 1151 H 0.04 0.65 -0.14 -0.55 8.29 8.28 3i36A1 TYR 1151 HA -0.13 0.03 0.41 -0.75 4.56 4.11 3i36A1 TYR 1151 HB2 -0.35 0.07 0.08 -0.04 3.06 2.82 3i36A1 TYR 1151 HB3 -0.04 0.06 0.10 -0.04 2.98 3.06 3i36A1 TYR 1151 HD2 -0.09 0.03 -0.25 -0.04 7.15 6.81 3i36A1 TYR 1151 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 3i36A1 ASP 1152 H 0.21 0.53 -0.21 -0.55 8.40 8.37 3i36A1 ASP 1152 HA 0.26 -0.02 0.41 -0.75 4.63 4.52 3i36A1 ASP 1152 HB2 0.14 0.03 0.14 -0.04 2.71 2.97 3i36A1 ASP 1152 HB3 0.11 0.13 0.16 -0.04 2.70 3.06 3i36A1 LEU 1153 H 0.09 0.59 -0.09 -0.55 8.37 8.42 3i36A1 LEU 1153 HA 0.10 0.03 0.44 -0.75 4.35 4.17 3i36A1 LEU 1153 HB2 0.05 0.11 0.14 -0.04 1.64 1.89 3i36A1 LEU 1153 HB3 0.04 -0.09 0.01 -0.04 1.64 1.55 3i36A1 LEU 1153 HG 0.03 0.23 -0.03 -0.04 1.64 1.83 3i36A1 LEU 1153 HD13 -0.00 -0.08 -0.08 -0.04 0.93 0.73 3i36A1 LEU 1153 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3i36A1 ARG 1154 H 0.01 0.70 -0.09 -0.55 8.46 8.52 3i36A1 ARG 1154 HA 0.04 0.16 0.46 -0.75 4.34 4.25 3i36A1 ARG 1154 HB2 -0.22 0.05 0.11 -0.04 1.90 1.80 3i36A1 ARG 1154 HB3 -0.12 0.18 0.01 -0.04 1.80 1.83 3i36A1 ARG 1154 HG2 -0.04 0.10 0.06 -0.04 1.67 1.75 3i36A1 ARG 1154 HG3 -0.16 -0.06 -0.01 -0.04 1.67 1.40 3i36A1 ARG 1154 HD2 -0.07 0.04 0.06 -0.04 3.22 3.22 3i36A1 ARG 1154 HD3 -0.01 -0.15 0.03 -0.04 3.22 3.05 3i36A1 MET 1155 H 0.02 0.45 -0.33 -0.55 8.47 8.07 3i36A1 MET 1155 HA -0.16 -0.06 0.55 -0.75 4.52 4.11 3i36A1 MET 1155 HB2 0.04 0.18 0.13 -0.04 2.15 2.47 3i36A1 MET 1155 HB3 -0.17 -0.09 0.12 -0.04 2.03 1.86 3i36A1 MET 1155 HG2 -0.19 0.18 -0.04 -0.04 2.63 2.55 3i36A1 MET 1155 HG3 0.15 -0.09 -0.02 -0.04 2.56 2.56 3i36A1 MET 1155 HE3 -0.10 0.00 0.06 -0.04 2.10 2.03 3i36A1 HIS 1156 H 0.20 0.48 -0.47 -0.55 8.41 8.07 3i36A1 HIS 1156 HA 0.15 0.09 1.00 -0.75 4.63 5.13 3i36A1 HIS 1156 HB2 0.07 0.04 0.18 -0.04 3.26 3.52 3i36A1 HIS 1156 HB3 0.09 0.11 0.12 -0.04 3.20 3.47 3i36A1 HIS 1156 HD2 0.11 0.05 0.11 -0.04 6.97 7.19 3i36A1 HIS 1156 HE1 0.06 -0.13 -0.02 -0.04 7.75 7.62 3i36A1 ARG 1157 H 0.19 0.46 0.14 -0.55 8.46 8.70 3i36A1 ARG 1157 HA -0.26 -0.00 0.59 -0.75 4.34 3.91 3i36A1 ARG 1157 HB2 0.01 0.08 -0.29 -0.04 1.90 1.66 3i36A1 ARG 1157 HB3 0.01 -0.08 -0.07 -0.04 1.80 1.62 3i36A1 ARG 1157 HG2 -0.08 0.09 -0.17 -0.04 1.67 1.48 3i36A1 ARG 1157 HG3 -0.14 -0.05 -0.05 -0.04 1.67 1.39 3i36A1 ARG 1157 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.08 3i36A1 ARG 1157 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.01 3i36A1 PRO 1158 HA 0.07 0.14 0.48 -0.51 4.44 4.63 3i36A1 PRO 1158 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 3i36A1 PRO 1158 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 3i36A1 PRO 1158 HG2 -0.15 -0.09 -0.04 -0.04 2.03 1.71 3i36A1 PRO 1158 HG3 -0.26 0.01 0.06 -0.04 2.03 1.80 3i36A1 PRO 1158 HD2 -0.42 0.03 0.10 -0.04 3.68 3.36 3i36A1 PRO 1158 HD3 -1.37 0.19 0.12 -0.04 3.65 2.55 3i36A1 LEU 1159 H 0.00 0.26 0.15 -0.55 8.37 8.24 3i36A1 LEU 1159 HA -0.00 0.10 0.21 -0.75 4.35 3.90 3i36A1 LEU 1159 HB2 -0.03 0.17 -0.59 -0.04 1.64 1.15 3i36A1 LEU 1159 HB3 -0.01 -0.18 -0.04 -0.04 1.64 1.36 3i36A1 LEU 1159 HG -0.02 0.02 -0.12 -0.04 1.64 1.49 3i36A1 LEU 1159 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 3i36A1 LEU 1159 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 3i36A1 MET 1160 H 0.01 0.29 -0.62 -0.55 8.47 7.60 3i36A1 MET 1160 HA 0.01 0.04 0.38 -0.75 4.52 4.20 3i36A1 MET 1160 HB2 0.03 0.01 -0.08 -0.04 2.15 2.06 3i36A1 MET 1160 HB3 0.02 -0.13 -0.02 -0.04 2.03 1.86 3i36A1 MET 1160 HG2 0.03 0.42 -0.24 -0.04 2.63 2.79 3i36A1 MET 1160 HG3 0.04 0.04 -0.13 -0.04 2.56 2.47 3i36A1 MET 1160 HE3 -0.02 -0.07 -0.08 -0.04 2.10 1.89 3i36A1 VAL 1161 H 0.04 0.34 0.33 -0.55 8.24 8.40 3i36A1 VAL 1161 HA 0.11 -0.15 0.40 -0.75 4.13 3.73 3i36A1 VAL 1161 HB 0.26 0.29 0.29 -0.04 2.12 2.92 3i36A1 VAL 1161 HG13 0.28 -0.03 -0.16 -0.04 0.97 1.01 3i36A1 VAL 1161 HG23 0.12 -0.03 -0.36 -0.04 0.95 0.64 3i36A1 GLN 1162 H 0.07 -0.16 0.14 -0.55 8.47 7.97 3i36A1 GLN 1162 HA 0.12 0.36 -0.02 -0.75 4.36 4.06 3i36A1 GLN 1162 HB2 0.00 0.06 -0.06 -0.04 2.15 2.10 3i36A1 GLN 1162 HB3 -0.00 -0.21 0.07 -0.04 2.02 1.84 3i36A1 GLN 1162 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 3i36A1 GLN 1162 HG3 0.01 0.14 0.05 -0.04 2.39 2.54 3i36A1 GLN 1162 HE21 -0.14 -0.04 -0.03 -0.04 6.97 6.72 3i36A1 GLN 1162 HE22 -0.06 0.10 -0.03 -0.04 7.69 7.67 3i36A1 THR 1163 H 0.07 -0.03 -0.04 -0.55 8.28 7.73 3i36A1 THR 1163 HA 0.06 0.36 0.96 -0.75 4.39 5.01 3i36A1 THR 1163 HB 0.00 0.01 0.13 -0.04 4.32 4.41 3i36A1 THR 1163 HG23 0.03 0.04 -0.13 -0.04 1.22 1.11 3i36A1 GLU 1164 H -0.17 0.26 0.14 -0.55 8.60 8.29 3i36A1 GLU 1164 HA -1.11 0.16 0.46 -0.75 4.29 3.04 3i36A1 GLU 1164 HB2 -0.15 0.11 0.12 -0.04 2.09 2.13 3i36A1 GLU 1164 HB3 -0.09 -0.02 0.09 -0.04 1.99 1.93 3i36A1 GLU 1164 HG2 -0.04 -0.07 -0.13 -0.04 2.34 2.06 3i36A1 GLU 1164 HG3 -0.12 0.05 -0.00 -0.04 2.34 2.23 3i36A1 ASP 1165 H -0.06 0.11 -0.14 -0.55 8.40 7.77 3i36A1 ASP 1165 HA 0.01 0.12 0.35 -0.75 4.63 4.36 3i36A1 ASP 1165 HB2 0.03 -0.06 0.04 -0.04 2.71 2.68 3i36A1 ASP 1165 HB3 0.04 0.03 0.00 -0.04 2.70 2.74 3i36A1 GLN 1166 H 0.02 0.06 -0.36 -0.55 8.47 7.64 3i36A1 GLN 1166 HA 0.16 0.06 0.41 -0.75 4.36 4.24 3i36A1 GLN 1166 HB2 0.08 0.10 0.05 -0.04 2.15 2.34 3i36A1 GLN 1166 HB3 0.16 0.05 -0.05 -0.04 2.02 2.14 3i36A1 GLN 1166 HG2 0.25 0.07 -0.05 -0.04 2.40 2.64 3i36A1 GLN 1166 HG3 0.12 -0.04 -0.04 -0.04 2.39 2.38 3i36A1 GLN 1166 HE21 -0.10 -0.13 -0.02 -0.04 6.97 6.69 3i36A1 GLN 1166 HE22 0.04 0.15 -0.08 -0.04 7.69 7.76 3i36A1 TYR 1167 H -0.01 0.41 -0.24 -0.55 8.29 7.90 3i36A1 TYR 1167 HA 0.05 0.03 0.40 -0.75 4.56 4.29 3i36A1 TYR 1167 HB2 -0.19 0.11 0.06 -0.04 3.06 3.00 3i36A1 TYR 1167 HB3 -0.27 0.10 0.12 -0.04 2.98 2.89 3i36A1 TYR 1167 HD2 0.15 0.04 -0.12 -0.04 7.15 7.17 3i36A1 TYR 1167 HE2 0.29 0.01 -0.08 -0.04 6.85 7.03 3i36A1 VAL 1168 H 0.01 0.65 -0.09 -0.55 8.24 8.25 3i36A1 VAL 1168 HA -0.54 0.03 0.53 -0.75 4.13 3.39 3i36A1 VAL 1168 HB -0.01 0.06 0.12 -0.04 2.12 2.25 3i36A1 VAL 1168 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 3i36A1 VAL 1168 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.89 3i36A1 PHE 1169 H 0.15 0.72 -0.12 -0.55 8.34 8.54 3i36A1 PHE 1169 HA -0.02 -0.00 0.39 -0.75 4.62 4.23 3i36A1 PHE 1169 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 3i36A1 PHE 1169 HB3 0.02 0.15 0.20 -0.04 3.06 3.39 3i36A1 PHE 1169 HD2 -0.02 0.06 -0.11 -0.04 7.28 7.17 3i36A1 PHE 1169 HE2 -0.13 0.08 -0.17 -0.04 7.38 7.12 3i36A1 PHE 1169 HZ -0.24 -0.06 0.03 -0.04 7.32 7.01 3i36A1 LEU 1170 H 0.02 0.50 -0.33 -0.55 8.37 8.02 3i36A1 LEU 1170 HA -0.12 0.01 0.40 -0.75 4.35 3.88 3i36A1 LEU 1170 HB2 -0.22 0.27 0.17 -0.04 1.64 1.82 3i36A1 LEU 1170 HB3 -0.13 -0.08 -0.08 -0.04 1.64 1.31 3i36A1 LEU 1170 HG 0.09 0.09 0.04 -0.04 1.64 1.82 3i36A1 LEU 1170 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3i36A1 LEU 1170 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 3i36A1 ASN 1171 H -0.21 0.45 -0.16 -0.55 8.53 8.06 3i36A1 ASN 1171 HA 0.19 -0.03 0.48 -0.75 4.76 4.65 3i36A1 ASN 1171 HB2 -0.48 0.16 0.21 -0.04 2.88 2.73 3i36A1 ASN 1171 HB3 0.33 -0.04 0.03 -0.04 2.79 3.06 3i36A1 ASN 1171 HD21 -0.51 -0.09 -0.02 -0.04 7.03 6.37 3i36A1 ASN 1171 HD22 -0.66 0.46 0.13 -0.04 7.74 7.63 3i36A1 GLN 1172 H -0.01 0.67 -0.16 -0.55 8.47 8.42 3i36A1 GLN 1172 HA -0.07 -0.00 0.43 -0.75 4.36 3.97 3i36A1 GLN 1172 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 3i36A1 GLN 1172 HB3 -0.28 0.15 0.11 -0.04 2.02 1.96 3i36A1 GLN 1172 HG2 -0.05 0.04 -0.05 -0.04 2.40 2.30 3i36A1 GLN 1172 HG3 -0.15 -0.10 -0.13 -0.04 2.39 1.96 3i36A1 GLN 1172 HE21 -0.19 0.03 -0.01 -0.04 6.97 6.76 3i36A1 GLN 1172 HE22 -0.15 -0.08 0.02 -0.04 7.69 7.44 3i36A1 CYS 1173 H -0.34 0.66 -0.17 -0.55 8.50 8.10 3i36A1 CYS 1173 HA -0.28 -0.08 0.42 -0.75 4.58 3.88 3i36A1 CYS 1173 HB2 -0.26 0.22 0.24 -0.04 2.97 3.14 3i36A1 CYS 1173 HB3 -0.23 -0.05 -0.00 -0.04 2.97 2.65 3i36A1 VAL 1174 H -0.18 0.61 -0.09 -0.55 8.24 8.04 3i36A1 VAL 1174 HA -0.26 0.01 0.35 -0.75 4.13 3.47 3i36A1 VAL 1174 HB -0.45 0.14 0.15 -0.04 2.12 1.92 3i36A1 VAL 1174 HG13 -1.16 -0.02 -0.14 -0.04 0.97 -0.39 3i36A1 VAL 1174 HG23 -0.25 0.04 0.02 -0.04 0.95 0.71 3i36A1 LEU 1175 H -0.05 0.60 -0.21 -0.55 8.37 8.17 3i36A1 LEU 1175 HA 0.06 -0.02 0.34 -0.75 4.35 3.98 3i36A1 LEU 1175 HB2 -0.22 0.04 0.09 -0.04 1.64 1.50 3i36A1 LEU 1175 HB3 -0.31 0.10 0.15 -0.04 1.64 1.55 3i36A1 LEU 1175 HG -0.18 -0.01 -0.14 -0.04 1.64 1.27 3i36A1 LEU 1175 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 3i36A1 LEU 1175 HD23 -0.89 -0.00 -0.04 -0.04 0.89 -0.08 3i36A1 ASP 1176 H -0.15 0.71 -0.11 -0.55 8.40 8.31 3i36A1 ASP 1176 HA -0.08 0.01 0.37 -0.75 4.63 4.18 3i36A1 ASP 1176 HB2 -0.12 0.10 0.13 -0.04 2.71 2.77 3i36A1 ASP 1176 HB3 -0.07 -0.09 0.00 -0.04 2.70 2.50 3i36A1 ILE 1177 H -0.12 0.63 -0.16 -0.55 8.25 8.06 3i36A1 ILE 1177 HA -0.04 0.00 0.38 -0.75 4.18 3.77 3i36A1 ILE 1177 HB -0.14 0.08 0.14 -0.04 1.89 1.93 3i36A1 ILE 1177 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 3i36A1 ILE 1177 HG13 -0.10 0.11 0.03 -0.04 1.21 1.20 3i36A1 ILE 1177 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 3i36A1 ILE 1177 HD13 -0.15 -0.04 -0.14 -0.04 0.88 0.51 3i36A1 ILE 1178 H -0.11 0.62 -0.08 -0.55 8.25 8.14 3i36A1 ILE 1178 HA -0.05 0.03 0.42 -0.75 4.18 3.84 3i36A1 ILE 1178 HB -0.03 0.08 0.19 -0.04 1.89 2.09 3i36A1 ILE 1178 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.38 3i36A1 ILE 1178 HG13 -0.16 0.04 0.07 -0.04 1.21 1.12 3i36A1 ILE 1178 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 3i36A1 ILE 1178 HD13 -0.16 -0.02 -0.05 -0.04 0.88 0.61 3i36A1 ARG 1179 H -0.04 0.71 -0.05 -0.55 8.46 8.53 3i36A1 ARG 1179 HA -0.01 0.04 0.43 -0.75 4.34 4.04 3i36A1 ARG 1179 HB2 -0.05 0.04 0.11 -0.04 1.90 1.97 3i36A1 ARG 1179 HB3 -0.03 -0.06 -0.03 -0.04 1.80 1.64 3i36A1 ARG 1179 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.60 3i36A1 ARG 1179 HG3 -0.03 0.08 0.06 -0.04 1.67 1.74 3i36A1 ARG 1179 HD2 -0.08 -0.03 -0.13 -0.04 3.22 2.94 3i36A1 ARG 1179 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3i36A1 ALA 1180 H -0.04 0.47 -0.40 -0.55 8.40 7.89 3i36A1 ALA 1180 HA -0.02 0.01 0.49 -0.75 4.34 4.06 3i36A1 ALA 1180 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.42 3i36A1 GLN 1181 H -0.03 0.36 -0.72 -0.55 8.47 7.55 3i36A1 GLN 1181 HA -0.02 0.03 0.73 -0.75 4.36 4.34 3i36A1 GLN 1181 HB2 -0.02 0.27 0.28 -0.04 2.15 2.63 3i36A1 GLN 1181 HB3 -0.02 -0.09 0.14 -0.04 2.02 2.01 3i36A1 GLN 1181 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 3i36A1 GLN 1181 HG3 -0.03 0.32 0.02 -0.04 2.39 2.65 3i36A1 GLN 1181 HE21 -0.04 -0.01 -0.12 -0.04 6.97 6.76 3i36A1 GLN 1181 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 3i36A1 LYS 1182 H -0.02 0.33 -0.33 -0.55 8.42 7.84 3i36A1 LYS 1182 HA -0.01 0.08 0.05 -0.75 4.32 3.69