============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 4 1.000 -19.306 54.181 22.105 -99.200 -91.000 TYR 15 0.840 -0.187 47.835 23.775 -99.200 -91.000 TYR 19 0.840 -15.373 44.614 20.238 -99.200 -91.000 HIS 54 0.900 0.457 64.859 10.599 -99.200 -91.000 HIS 65 0.900 -10.227 54.955 34.318 -99.200 -91.000 TYR 71 0.840 -14.951 49.599 27.132 -99.200 -91.000 PHE 74 1.000 -7.784 54.940 18.947 -99.200 -91.000 PHE 76 1.000 -15.054 51.933 10.270 -99.200 -91.000 HIS 78 0.900 -13.191 55.540 3.787 -99.200 -91.000 PHE 84 1.000 -4.837 49.487 -1.974 -99.200 -91.000 TYR 101 0.840 -1.581 54.569 0.116 -99.200 -91.000 PHE 103 1.000 5.801 63.935 0.783 -99.200 -91.000 PHE 111 1.000 1.977 65.969 15.033 -99.200 -91.000 HIS 113 0.900 9.790 59.002 14.720 -99.200 -91.000 HIS 115 0.900 4.261 67.071 18.818 -99.200 -91.000 HIS 119 0.900 2.947 52.153 15.731 -99.200 -91.000 PHE 140 1.000 -1.748 58.385 17.839 -99.200 -91.000 PHE 146 1.000 -2.853 51.329 27.357 -99.200 -91.000 TRP 152 1.040 6.970 38.136 9.340 -99.200 -91.000 TRP6 152 1.020 5.269 37.861 7.716 -99.200 -91.000 TYR 153 0.840 6.064 44.147 8.835 -99.200 -91.000 TYR 164 0.840 17.698 52.364 28.718 -99.200 -91.000 TYR 165 0.840 12.105 50.239 22.412 -99.200 -91.000 TRP 172 1.040 14.210 47.212 10.620 -99.200 -91.000 TRP6 172 1.020 16.412 46.785 9.860 -99.200 -91.000 PHE 178 1.000 10.236 52.280 -0.507 -99.200 -91.000 PHE 188 1.000 15.110 41.826 6.201 -99.200 -91.000 PHE 198 1.000 21.026 33.181 13.253 -99.200 -91.000 PHE 201 1.000 22.439 39.250 12.349 -99.200 -91.000 TRP 212 1.040 24.905 48.736 15.642 -99.200 -91.000 TRP6 212 1.020 23.093 47.216 15.637 -99.200 -91.000 TYR 221 0.840 27.551 39.940 18.375 -99.200 -91.000 PHE 225 1.000 24.022 36.348 16.940 -99.200 -91.000 TRP 228 1.040 24.483 33.817 6.684 -99.200 -91.000 TRP6 228 1.020 23.485 33.671 8.823 -99.200 -91.000 PHE 233 1.000 18.911 47.598 -0.100 -99.200 -91.000 HIS 253 0.900 22.771 53.242 6.239 -99.200 -91.000 TYR 254 0.840 22.765 45.043 10.007 -99.200 -91.000 HIS 268 0.900 16.217 59.686 -1.383 -99.200 -91.000 PHE 270 1.000 10.841 56.647 -4.166 -99.200 -91.000 PHE 271 1.000 9.444 60.287 -0.337 -99.200 -91.000 HIS 280 0.900 -11.574 50.129 -8.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1di8A1 MET 1 HA -0.29 -0.02 0.11 -0.75 4.52 3.58 1di8A1 MET 1 HB2 -0.74 0.02 -0.02 -0.04 2.15 1.36 1di8A1 MET 1 HB3 -0.14 -0.01 -0.06 -0.04 2.03 1.78 1di8A1 MET 1 HG2 -0.02 0.03 -0.06 -0.04 2.63 2.55 1di8A1 MET 1 HG3 -0.09 0.02 -0.09 -0.04 2.56 2.36 1di8A1 MET 1 HE3 -0.14 -0.02 0.05 -0.04 2.10 1.95 1di8A1 GLU 2 H -0.02 0.21 0.09 -0.55 8.60 8.33 1di8A1 GLU 2 HA -0.02 0.18 0.60 -0.75 4.29 4.30 1di8A1 GLU 2 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.01 1di8A1 GLU 2 HB3 -0.02 0.02 0.07 -0.04 1.99 2.01 1di8A1 GLU 2 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1di8A1 GLU 2 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 1di8A1 ASN 3 H 0.03 0.14 -0.10 -0.55 8.53 8.05 1di8A1 ASN 3 HA -0.15 0.17 0.58 -0.75 4.76 4.61 1di8A1 ASN 3 HB2 -0.21 0.05 -0.01 -0.04 2.88 2.67 1di8A1 ASN 3 HB3 -0.38 -0.10 0.13 -0.04 2.79 2.40 1di8A1 ASN 3 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.94 1di8A1 ASN 3 HD22 -0.06 0.01 -0.02 -0.04 7.74 7.63 1di8A1 PHE 4 H 0.10 0.30 -0.70 -0.55 8.34 7.48 1di8A1 PHE 4 HA -0.06 0.25 1.05 -0.75 4.62 5.12 1di8A1 PHE 4 HB2 -0.12 0.07 -0.08 -0.04 3.15 2.98 1di8A1 PHE 4 HB3 -0.07 -0.06 -0.21 -0.04 3.06 2.68 1di8A1 PHE 4 HD2 -0.08 -0.03 -0.35 -0.04 7.28 6.77 1di8A1 PHE 4 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 1di8A1 PHE 4 HZ -0.03 0.00 -0.16 -0.04 7.32 7.10 1di8A1 GLN 5 H 0.02 0.56 0.17 -0.55 8.47 8.67 1di8A1 GLN 5 HA -0.00 0.19 0.74 -0.75 4.36 4.54 1di8A1 GLN 5 HB2 -0.02 0.02 0.02 -0.04 2.15 2.12 1di8A1 GLN 5 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.10 1di8A1 GLN 5 HG2 -0.01 0.08 -0.16 -0.04 2.40 2.28 1di8A1 GLN 5 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.34 1di8A1 GLN 5 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1di8A1 GLN 5 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 1di8A1 LYS 6 H -0.01 0.30 -0.09 -0.55 8.42 8.06 1di8A1 LYS 6 HA 0.01 -0.04 0.38 -0.75 4.32 3.92 1di8A1 LYS 6 HB2 -0.07 0.01 0.06 -0.04 1.87 1.84 1di8A1 LYS 6 HB3 -0.06 0.00 -0.10 -0.04 1.79 1.59 1di8A1 LYS 6 HG2 -0.26 -0.05 -0.07 -0.04 1.46 1.04 1di8A1 LYS 6 HG3 -0.13 0.10 0.00 -0.04 1.46 1.39 1di8A1 LYS 6 HD2 -0.86 -0.03 -0.07 -0.04 1.69 0.68 1di8A1 LYS 6 HD3 -0.52 0.00 -0.05 -0.04 1.68 1.07 1di8A1 LYS 6 HE2 -0.13 0.07 0.01 -0.04 2.99 2.90 1di8A1 LYS 6 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1di8A1 VAL 7 H 0.04 0.59 0.45 -0.55 8.24 8.77 1di8A1 VAL 7 HA 0.01 0.13 0.73 -0.75 4.13 4.25 1di8A1 VAL 7 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 1di8A1 VAL 7 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1di8A1 VAL 7 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1di8A1 GLU 8 H 0.08 0.26 0.32 -0.55 8.60 8.72 1di8A1 GLU 8 HA 0.08 0.20 0.72 -0.75 4.29 4.54 1di8A1 GLU 8 HB2 0.07 -0.06 -0.07 -0.04 2.09 2.00 1di8A1 GLU 8 HB3 0.06 0.04 0.05 -0.04 1.99 2.10 1di8A1 GLU 8 HG2 0.04 0.13 -0.08 -0.04 2.34 2.39 1di8A1 GLU 8 HG3 0.03 -0.11 -0.47 -0.04 2.34 1.74 1di8A1 LYS 9 H 0.07 0.21 0.14 -0.55 8.42 8.29 1di8A1 LYS 9 HA -0.06 0.11 0.82 -0.75 4.32 4.43 1di8A1 LYS 9 HB2 0.06 0.02 0.09 -0.04 1.87 2.00 1di8A1 LYS 9 HB3 -0.01 0.02 0.19 -0.04 1.79 1.95 1di8A1 LYS 9 HG2 -0.50 0.07 0.01 -0.04 1.46 1.00 1di8A1 LYS 9 HG3 -0.14 0.02 -0.02 -0.04 1.46 1.28 1di8A1 LYS 9 HD2 -0.11 -0.03 -0.37 -0.04 1.69 1.14 1di8A1 LYS 9 HD3 -0.16 -0.05 -0.13 -0.04 1.68 1.29 1di8A1 LYS 9 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.90 1di8A1 LYS 9 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1di8A1 ILE 10 H -0.04 0.42 0.42 -0.55 8.25 8.50 1di8A1 ILE 10 HA 0.03 0.08 0.52 -0.75 4.18 4.06 1di8A1 ILE 10 HB 0.03 0.06 -0.17 -0.04 1.89 1.78 1di8A1 ILE 10 HG12 0.14 -0.12 -0.09 -0.04 1.49 1.38 1di8A1 ILE 10 HG13 0.25 0.01 -0.16 -0.04 1.21 1.27 1di8A1 ILE 10 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.86 1di8A1 ILE 10 HD13 0.16 0.01 -0.10 -0.04 0.88 0.91 1di8A1 GLY 11 H -0.14 0.14 -0.07 -0.55 8.43 7.81 1di8A1 GLY 11 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.72 1di8A1 GLY 11 HA3 -0.05 0.24 0.87 -0.51 4.01 4.56 1di8A1 GLU 12 H -0.07 0.15 0.17 -0.55 8.60 8.30 1di8A1 GLU 12 HA -0.09 0.08 0.80 -0.75 4.29 4.32 1di8A1 GLU 12 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1di8A1 GLU 12 HB3 -0.07 0.11 -0.01 -0.04 1.99 1.98 1di8A1 GLU 12 HG2 -0.06 0.05 -0.01 -0.04 2.34 2.28 1di8A1 GLU 12 HG3 -0.09 -0.02 -0.03 -0.04 2.34 2.16 1di8A1 GLY 13 H -0.06 0.65 0.29 -0.55 8.43 8.77 1di8A1 GLY 13 HA2 -0.04 0.22 0.88 -0.51 4.01 4.55 1di8A1 GLY 13 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.77 1di8A1 THR 14 H -0.02 0.16 0.10 -0.55 8.28 7.97 1di8A1 THR 14 HA -0.19 0.14 0.32 -0.75 4.39 3.91 1di8A1 THR 14 HB -0.10 -0.03 -0.00 -0.04 4.32 4.14 1di8A1 THR 14 HG23 -0.50 0.02 -0.15 -0.04 1.22 0.55 1di8A1 TYR 15 H 0.05 -0.02 -0.29 -0.55 8.29 7.48 1di8A1 TYR 15 HA -0.14 0.29 0.98 -0.75 4.56 4.94 1di8A1 TYR 15 HB2 -0.10 -0.02 -0.06 -0.04 3.06 2.83 1di8A1 TYR 15 HB3 -0.36 -0.01 0.12 -0.04 2.98 2.68 1di8A1 TYR 15 HD2 -0.11 -0.06 -0.07 -0.04 7.15 6.87 1di8A1 TYR 15 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.76 1di8A1 GLY 16 H -0.05 0.19 -0.17 -0.55 8.43 7.86 1di8A1 GLY 16 HA2 -0.06 0.05 0.33 -0.51 4.01 3.82 1di8A1 GLY 16 HA3 -0.05 0.39 0.70 -0.51 4.01 4.55 1di8A1 VAL 17 H -0.03 0.34 0.25 -0.55 8.24 8.25 1di8A1 VAL 17 HA -0.13 0.13 0.92 -0.75 4.13 4.30 1di8A1 VAL 17 HB -0.10 -0.00 0.10 -0.04 2.12 2.08 1di8A1 VAL 17 HG13 -0.54 0.01 -0.14 -0.04 0.97 0.25 1di8A1 VAL 17 HG23 -0.06 0.00 0.00 -0.04 0.95 0.85 1di8A1 VAL 18 H -0.18 0.75 0.35 -0.55 8.24 8.62 1di8A1 VAL 18 HA 0.05 0.35 1.07 -0.75 4.13 4.84 1di8A1 VAL 18 HB -0.03 -0.02 -0.00 -0.04 2.12 2.03 1di8A1 VAL 18 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.78 1di8A1 VAL 18 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 1di8A1 TYR 19 H 0.27 0.78 0.40 -0.55 8.29 9.20 1di8A1 TYR 19 HA 0.06 -0.03 1.28 -0.75 4.56 5.11 1di8A1 TYR 19 HB2 0.04 -0.07 -0.04 -0.04 3.06 2.94 1di8A1 TYR 19 HB3 0.04 0.14 0.07 -0.04 2.98 3.19 1di8A1 TYR 19 HD2 0.04 0.10 -0.14 -0.04 7.15 7.11 1di8A1 TYR 19 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1di8A1 LYS 20 H 0.16 0.58 0.39 -0.55 8.42 9.00 1di8A1 LYS 20 HA 0.08 0.23 0.80 -0.75 4.32 4.67 1di8A1 LYS 20 HB2 0.13 0.04 0.11 -0.04 1.87 2.10 1di8A1 LYS 20 HB3 0.03 -0.17 0.25 -0.04 1.79 1.87 1di8A1 LYS 20 HG2 -0.23 -0.03 -0.14 -0.04 1.46 1.03 1di8A1 LYS 20 HG3 -0.80 0.06 0.04 -0.04 1.46 0.72 1di8A1 LYS 20 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1di8A1 LYS 20 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.50 1di8A1 LYS 20 HE2 -0.24 -0.01 -0.06 -0.04 2.99 2.64 1di8A1 LYS 20 HE3 -0.77 0.01 -0.05 -0.04 2.99 2.14 1di8A1 ALA 21 H 0.01 0.74 0.37 -0.55 8.40 8.97 1di8A1 ALA 21 HA 0.04 0.11 0.76 -0.75 4.34 4.50 1di8A1 ALA 21 HB3 0.13 -0.01 -0.27 -0.04 1.41 1.22 1di8A1 ARG 22 H 0.05 0.28 -0.01 -0.55 8.46 8.23 1di8A1 ARG 22 HA 0.01 0.32 0.91 -0.75 4.34 4.82 1di8A1 ARG 22 HB2 -0.03 0.01 -0.08 -0.04 1.90 1.76 1di8A1 ARG 22 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1di8A1 ARG 22 HG2 -0.05 -0.03 -0.49 -0.04 1.67 1.06 1di8A1 ARG 22 HG3 -0.03 0.12 -0.31 -0.04 1.67 1.41 1di8A1 ARG 22 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1di8A1 ARG 22 HD3 -0.03 0.05 -0.10 -0.04 3.22 3.10 1di8A1 ASN 23 H -0.02 0.80 0.11 -0.55 8.53 8.87 1di8A1 ASN 23 HA -0.55 0.19 0.62 -0.75 4.76 4.26 1di8A1 ASN 23 HB2 -0.07 0.08 0.03 -0.04 2.88 2.88 1di8A1 ASN 23 HB3 -0.08 -0.15 0.19 -0.04 2.79 2.70 1di8A1 ASN 23 HD21 -0.15 0.02 -0.01 -0.04 7.03 6.85 1di8A1 ASN 23 HD22 -0.08 0.07 -0.05 -0.04 7.74 7.64 1di8A1 LYS 24 H -0.28 0.55 0.26 -0.55 8.42 8.40 1di8A1 LYS 24 HA -0.10 0.04 0.23 -0.75 4.32 3.74 1di8A1 LYS 24 HB2 -0.17 -0.01 0.07 -0.04 1.87 1.72 1di8A1 LYS 24 HB3 -0.10 0.00 -0.03 -0.04 1.79 1.63 1di8A1 LYS 24 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1di8A1 LYS 24 HG3 -0.11 -0.03 -0.15 -0.04 1.46 1.13 1di8A1 LYS 24 HD2 -0.05 0.01 -0.16 -0.04 1.69 1.45 1di8A1 LYS 24 HD3 -0.09 0.06 -0.09 -0.04 1.68 1.51 1di8A1 LYS 24 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.92 1di8A1 LYS 24 HE3 -0.07 -0.05 -0.04 -0.04 2.99 2.79 1di8A1 LEU 25 H -0.19 -0.00 -0.42 -0.55 8.37 7.20 1di8A1 LEU 25 HA -0.08 0.13 0.49 -0.75 4.35 4.14 1di8A1 LEU 25 HB2 -0.11 0.01 0.06 -0.04 1.64 1.56 1di8A1 LEU 25 HB3 -0.12 -0.17 0.15 -0.04 1.64 1.45 1di8A1 LEU 25 HG -0.05 0.04 -0.14 -0.04 1.64 1.44 1di8A1 LEU 25 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 1di8A1 LEU 25 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 1di8A1 THR 26 H -0.09 0.02 0.05 -0.55 8.28 7.71 1di8A1 THR 26 HA -0.04 0.09 0.36 -0.75 4.39 4.05 1di8A1 THR 26 HB -0.02 0.04 0.06 -0.04 4.32 4.36 1di8A1 THR 26 HG23 -0.03 0.01 0.05 -0.04 1.22 1.20 1di8A1 GLY 27 H -0.07 0.69 -0.32 -0.55 8.43 8.18 1di8A1 GLY 27 HA2 -0.05 0.04 0.14 -0.51 4.01 3.63 1di8A1 GLY 27 HA3 -0.03 0.10 0.46 -0.51 4.01 4.03 1di8A1 GLU 28 H -0.02 -0.07 -0.35 -0.55 8.60 7.61 1di8A1 GLU 28 HA 0.00 0.15 0.55 -0.75 4.29 4.23 1di8A1 GLU 28 HB2 0.04 0.07 0.02 -0.04 2.09 2.18 1di8A1 GLU 28 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 1di8A1 GLU 28 HG2 -0.00 -0.16 0.02 -0.04 2.34 2.16 1di8A1 GLU 28 HG3 0.06 0.02 -0.27 -0.04 2.34 2.10 1di8A1 VAL 29 H 0.01 0.15 0.19 -0.55 8.24 8.04 1di8A1 VAL 29 HA -0.04 0.24 0.90 -0.75 4.13 4.47 1di8A1 VAL 29 HB -0.07 -0.04 0.15 -0.04 2.12 2.12 1di8A1 VAL 29 HG13 -0.55 -0.00 -0.10 -0.04 0.97 0.27 1di8A1 VAL 29 HG23 -0.09 0.01 -0.04 -0.04 0.95 0.79 1di8A1 VAL 30 H 0.02 0.76 0.39 -0.55 8.24 8.86 1di8A1 VAL 30 HA 0.20 0.14 0.87 -0.75 4.13 4.59 1di8A1 VAL 30 HB 0.17 0.12 0.04 -0.04 2.12 2.41 1di8A1 VAL 30 HG13 0.14 -0.01 -0.38 -0.04 0.97 0.68 1di8A1 VAL 30 HG23 0.23 -0.01 -0.30 -0.04 0.95 0.83 1di8A1 ALA 31 H 0.26 0.73 0.16 -0.55 8.40 9.00 1di8A1 ALA 31 HA 0.26 0.23 0.93 -0.75 4.34 5.01 1di8A1 ALA 31 HB3 0.27 -0.02 -0.00 -0.04 1.41 1.62 1di8A1 LEU 32 H 0.17 0.80 0.30 -0.55 8.37 9.09 1di8A1 LEU 32 HA 0.05 0.23 0.94 -0.75 4.35 4.82 1di8A1 LEU 32 HB2 -0.13 -0.05 -0.11 -0.04 1.64 1.31 1di8A1 LEU 32 HB3 0.09 -0.05 0.08 -0.04 1.64 1.71 1di8A1 LEU 32 HG 0.06 0.03 -0.28 -0.04 1.64 1.41 1di8A1 LEU 32 HD13 -0.66 0.02 -0.17 -0.04 0.93 0.08 1di8A1 LEU 32 HD23 -0.33 -0.01 -0.14 -0.04 0.89 0.37 1di8A1 LYS 33 H 0.17 0.78 0.38 -0.55 8.42 9.20 1di8A1 LYS 33 HA 0.16 0.33 1.09 -0.75 4.32 5.14 1di8A1 LYS 33 HB2 0.27 -0.02 -0.12 -0.04 1.87 1.96 1di8A1 LYS 33 HB3 0.29 -0.07 0.13 -0.04 1.79 2.10 1di8A1 LYS 33 HG2 0.07 0.03 -0.47 -0.04 1.46 1.06 1di8A1 LYS 33 HG3 0.06 0.03 -0.36 -0.04 1.46 1.16 1di8A1 LYS 33 HD2 0.05 -0.01 -0.17 -0.04 1.69 1.52 1di8A1 LYS 33 HD3 0.24 -0.00 -0.16 -0.04 1.68 1.72 1di8A1 LYS 33 HE2 0.05 -0.03 -0.15 -0.04 2.99 2.82 1di8A1 LYS 33 HE3 0.06 0.04 -0.33 -0.04 2.99 2.71 1di8A1 LYS 34 H 0.14 0.65 0.26 -0.55 8.42 8.91 1di8A1 LYS 34 HA -0.23 0.16 0.92 -0.75 4.32 4.42 1di8A1 LYS 34 HB2 0.18 -0.04 0.05 -0.04 1.87 2.03 1di8A1 LYS 34 HB3 0.10 -0.10 0.23 -0.04 1.79 1.98 1di8A1 LYS 34 HG2 -0.18 0.14 -0.19 -0.04 1.46 1.19 1di8A1 LYS 34 HG3 -0.62 0.01 0.00 -0.04 1.46 0.81 1di8A1 LYS 34 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1di8A1 LYS 34 HD3 0.13 -0.04 -0.02 -0.04 1.68 1.71 1di8A1 LYS 34 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1di8A1 LYS 34 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.01 1di8A1 ILE 35 H -0.19 0.60 0.34 -0.55 8.25 8.45 1di8A1 ILE 35 HA -0.17 0.21 0.56 -0.75 4.18 4.03 1di8A1 ILE 35 HB -0.21 -0.00 0.19 -0.04 1.89 1.83 1di8A1 ILE 35 HG12 -0.07 0.10 -0.04 -0.04 1.49 1.45 1di8A1 ILE 35 HG13 -0.06 -0.05 -0.07 -0.04 1.21 0.99 1di8A1 ILE 35 HG23 -0.67 -0.02 -0.04 -0.04 0.93 0.15 1di8A1 ILE 35 HD13 -0.17 -0.02 -0.15 -0.04 0.88 0.50 1di8A1 ARG 36 H -0.15 0.64 0.23 -0.55 8.46 8.64 1di8A1 ARG 36 HA -0.09 0.09 0.30 -0.75 4.34 3.88 1di8A1 GLY 43 HA2 0.06 -0.02 0.20 -0.51 4.01 3.74 1di8A1 GLY 43 HA3 0.06 -0.07 0.11 -0.51 4.01 3.60 1di8A1 VAL 44 H 0.15 0.03 -0.00 -0.55 8.24 7.86 1di8A1 VAL 44 HA 0.03 0.16 0.54 -0.75 4.13 4.11 1di8A1 VAL 44 HB -0.14 -0.08 -0.00 -0.04 2.12 1.85 1di8A1 VAL 44 HG13 -0.08 0.03 -0.16 -0.04 0.97 0.71 1di8A1 VAL 44 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1di8A1 PRO 45 HA 0.02 0.03 0.43 -0.51 4.44 4.42 1di8A1 PRO 45 HB2 0.02 -0.12 0.15 -0.04 2.28 2.29 1di8A1 PRO 45 HB3 0.02 0.02 0.15 -0.04 2.02 2.16 1di8A1 PRO 45 HG2 0.06 0.07 0.14 -0.04 2.03 2.26 1di8A1 PRO 45 HG3 0.04 0.11 0.14 -0.04 2.03 2.28 1di8A1 PRO 45 HD2 0.08 0.04 0.23 -0.04 3.68 3.98 1di8A1 PRO 45 HD3 0.04 0.36 0.38 -0.04 3.65 4.39 1di8A1 SER 46 H 0.02 0.18 0.21 -0.55 8.46 8.32 1di8A1 SER 46 HA 0.01 0.12 0.45 -0.75 4.49 4.31 1di8A1 SER 46 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 1di8A1 SER 46 HB3 0.03 0.07 0.15 -0.04 3.93 4.13 1di8A1 THR 47 H -0.01 0.09 -0.11 -0.55 8.28 7.70 1di8A1 THR 47 HA -0.03 0.07 0.37 -0.75 4.39 4.05 1di8A1 THR 47 HB -0.03 0.10 0.01 -0.04 4.32 4.35 1di8A1 THR 47 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1di8A1 ALA 48 H -0.05 0.09 -0.30 -0.55 8.40 7.60 1di8A1 ALA 48 HA -0.23 0.11 0.44 -0.75 4.34 3.91 1di8A1 ALA 48 HB3 -0.13 0.06 0.02 -0.04 1.41 1.32 1di8A1 ILE 49 H -0.08 0.45 -0.22 -0.55 8.25 7.85 1di8A1 ILE 49 HA -0.11 -0.01 0.31 -0.75 4.18 3.62 1di8A1 ILE 49 HB -0.03 0.17 0.20 -0.04 1.89 2.20 1di8A1 ILE 49 HG12 -0.10 0.35 -0.07 -0.04 1.49 1.63 1di8A1 ILE 49 HG13 -0.03 -0.04 -0.05 -0.04 1.21 1.05 1di8A1 ILE 49 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1di8A1 ILE 49 HD13 -0.48 -0.03 -0.08 -0.04 0.88 0.25 1di8A1 ARG 50 H -0.05 0.59 -0.13 -0.55 8.46 8.31 1di8A1 ARG 50 HA -0.03 -0.00 0.42 -0.75 4.34 3.97 1di8A1 ARG 50 HB2 -0.04 0.12 0.12 -0.04 1.90 2.06 1di8A1 ARG 50 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 1di8A1 ARG 50 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1di8A1 ARG 50 HG3 -0.01 0.05 0.08 -0.04 1.67 1.74 1di8A1 ARG 50 HD2 -0.02 -0.02 -0.14 -0.04 3.22 3.01 1di8A1 ARG 50 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1di8A1 GLU 51 H -0.11 0.53 -0.14 -0.55 8.60 8.33 1di8A1 GLU 51 HA -0.09 0.01 0.43 -0.75 4.29 3.89 1di8A1 GLU 51 HB2 -0.23 0.08 0.24 -0.04 2.09 2.14 1di8A1 GLU 51 HB3 -0.19 -0.07 0.03 -0.04 1.99 1.71 1di8A1 GLU 51 HG2 -0.09 0.17 0.07 -0.04 2.34 2.45 1di8A1 GLU 51 HG3 -0.13 0.03 -0.05 -0.04 2.34 2.15 1di8A1 ILE 52 H -0.19 0.80 -0.05 -0.55 8.25 8.26 1di8A1 ILE 52 HA -0.19 -0.00 0.37 -0.75 4.18 3.60 1di8A1 ILE 52 HB -0.12 0.15 0.13 -0.04 1.89 2.01 1di8A1 ILE 52 HG12 -0.39 0.24 0.01 -0.04 1.49 1.30 1di8A1 ILE 52 HG13 -0.12 -0.06 -0.10 -0.04 1.21 0.88 1di8A1 ILE 52 HG23 -0.07 -0.03 -0.20 -0.04 0.93 0.59 1di8A1 ILE 52 HD13 -0.39 -0.02 -0.07 -0.04 0.88 0.35 1di8A1 SER 53 H -0.07 0.58 -0.11 -0.55 8.46 8.32 1di8A1 SER 53 HA -0.03 -0.04 0.32 -0.75 4.49 3.99 1di8A1 SER 53 HB2 -0.02 0.15 0.11 -0.04 3.95 4.14 1di8A1 SER 53 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 1di8A1 LEU 54 H -0.05 0.38 -0.55 -0.55 8.37 7.62 1di8A1 LEU 54 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 1di8A1 LEU 54 HB2 -0.03 0.07 0.16 -0.04 1.64 1.80 1di8A1 LEU 54 HB3 -0.04 0.19 0.17 -0.04 1.64 1.93 1di8A1 LEU 54 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1di8A1 LEU 54 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1di8A1 LEU 54 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.70 1di8A1 LEU 55 H -0.05 0.42 -0.03 -0.55 8.37 8.16 1di8A1 LEU 55 HA 0.08 0.00 0.37 -0.75 4.35 4.04 1di8A1 LEU 55 HB2 -0.11 0.14 0.11 -0.04 1.64 1.74 1di8A1 LEU 55 HB3 -0.14 -0.05 0.03 -0.04 1.64 1.44 1di8A1 LEU 55 HG -0.14 0.15 0.07 -0.04 1.64 1.67 1di8A1 LEU 55 HD13 -0.38 0.01 -0.10 -0.04 0.93 0.43 1di8A1 LEU 55 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.70 1di8A1 LYS 56 H 0.00 0.36 -0.52 -0.55 8.42 7.71 1di8A1 LYS 56 HA 0.06 0.02 0.37 -0.75 4.32 4.01 1di8A1 LYS 56 HB2 -0.01 -0.07 0.02 -0.04 1.87 1.77 1di8A1 LYS 56 HB3 0.01 0.18 0.05 -0.04 1.79 1.99 1di8A1 LYS 56 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 1di8A1 LYS 56 HG3 0.00 0.13 -0.00 -0.04 1.46 1.54 1di8A1 LYS 56 HD2 -0.02 -0.10 -0.11 -0.04 1.69 1.42 1di8A1 LYS 56 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1di8A1 LYS 56 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1di8A1 LYS 56 HE3 -0.01 0.24 -0.19 -0.04 2.99 2.98 1di8A1 GLU 57 H 0.05 0.50 -0.35 -0.55 8.60 8.25 1di8A1 GLU 57 HA 0.06 0.12 0.77 -0.75 4.29 4.48 1di8A1 GLU 57 HB2 0.05 0.15 0.12 -0.04 2.09 2.37 1di8A1 GLU 57 HB3 0.06 -0.08 0.20 -0.04 1.99 2.13 1di8A1 GLU 57 HG2 0.04 -0.06 0.04 -0.04 2.34 2.31 1di8A1 GLU 57 HG3 0.04 -0.01 0.01 -0.04 2.34 2.33 1di8A1 LEU 58 H 0.13 0.53 -0.46 -0.55 8.37 8.03 1di8A1 LEU 58 HA 0.11 0.10 0.76 -0.75 4.35 4.57 1di8A1 LEU 58 HB2 0.11 0.00 0.04 -0.04 1.64 1.76 1di8A1 LEU 58 HB3 0.33 0.13 0.25 -0.04 1.64 2.30 1di8A1 LEU 58 HG 0.26 -0.05 -0.14 -0.04 1.64 1.67 1di8A1 LEU 58 HD13 -0.50 0.01 -0.05 -0.04 0.93 0.35 1di8A1 LEU 58 HD23 0.29 -0.02 -0.04 -0.04 0.89 1.07 1di8A1 ASN 59 H 0.11 0.26 -0.05 -0.55 8.53 8.31 1di8A1 ASN 59 HA -0.01 0.16 0.85 -0.75 4.76 5.02 1di8A1 ASN 59 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1di8A1 ASN 59 HB3 -0.04 -0.04 -0.04 -0.04 2.79 2.63 1di8A1 ASN 59 HD21 0.05 0.19 -0.07 -0.04 7.03 7.16 1di8A1 ASN 59 HD22 0.06 0.06 -0.34 -0.04 7.74 7.49 1di8A1 HIS 60 H -0.12 0.36 0.18 -0.55 8.41 8.28 1di8A1 HIS 60 HA -0.45 0.15 0.58 -0.75 4.63 4.16 1di8A1 HIS 60 HB2 -1.48 0.15 -0.26 -0.04 3.26 1.63 1di8A1 HIS 60 HB3 -0.43 -0.04 -0.09 -0.04 3.20 2.59 1di8A1 HIS 60 HD2 -1.02 0.07 0.04 -0.04 6.97 6.02 1di8A1 HIS 60 HE1 -0.18 0.02 -0.15 -0.04 7.75 7.39 1di8A1 PRO 61 HA -0.19 0.08 0.43 -0.51 4.44 4.25 1di8A1 PRO 61 HB2 -0.33 0.03 0.03 -0.04 2.28 1.97 1di8A1 PRO 61 HB3 -0.20 0.03 0.09 -0.04 2.02 1.90 1di8A1 PRO 61 HG2 -0.39 0.06 0.07 -0.04 2.03 1.73 1di8A1 PRO 61 HG3 -0.28 0.04 0.06 -0.04 2.03 1.81 1di8A1 PRO 61 HD2 -1.81 0.12 0.18 -0.04 3.68 2.13 1di8A1 PRO 61 HD3 -0.62 0.17 0.17 -0.04 3.65 3.33 1di8A1 ASN 62 H 0.30 0.07 -0.36 -0.55 8.53 8.00 1di8A1 ASN 62 HA -0.06 0.29 0.95 -0.75 4.76 5.19 1di8A1 ASN 62 HB2 0.08 -0.06 0.09 -0.04 2.88 2.95 1di8A1 ASN 62 HB3 -0.05 0.01 0.23 -0.04 2.79 2.94 1di8A1 ASN 62 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 1di8A1 ASN 62 HD22 -0.05 0.41 0.14 -0.04 7.74 8.21 1di8A1 ILE 63 H -0.08 0.55 -0.26 -0.55 8.25 7.90 1di8A1 ILE 63 HA -0.21 0.06 1.00 -0.75 4.18 4.28 1di8A1 ILE 63 HB -0.26 0.03 0.07 -0.04 1.89 1.68 1di8A1 ILE 63 HG12 -0.28 -0.00 -0.06 -0.04 1.49 1.10 1di8A1 ILE 63 HG13 -0.17 -0.19 -0.39 -0.04 1.21 0.42 1di8A1 ILE 63 HG23 -1.20 0.05 -0.10 -0.04 0.93 -0.35 1di8A1 ILE 63 HD13 -0.13 0.03 -0.11 -0.04 0.88 0.63 1di8A1 VAL 64 H -0.08 0.61 0.17 -0.55 8.24 8.38 1di8A1 VAL 64 HA 0.01 -0.02 0.36 -0.75 4.13 3.73 1di8A1 VAL 64 HB 0.09 -0.07 0.18 -0.04 2.12 2.27 1di8A1 VAL 64 HG13 0.11 0.01 -0.14 -0.04 0.97 0.90 1di8A1 VAL 64 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.60 1di8A1 LYS 65 H 0.08 0.06 0.22 -0.55 8.42 8.22 1di8A1 LYS 65 HA 0.14 0.15 0.44 -0.75 4.32 4.30 1di8A1 LYS 65 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1di8A1 LYS 65 HB3 0.08 -0.14 0.16 -0.04 1.79 1.85 1di8A1 LYS 65 HG2 0.04 -0.04 -0.07 -0.04 1.46 1.35 1di8A1 LYS 65 HG3 0.07 -0.07 -0.47 -0.04 1.46 0.95 1di8A1 LYS 65 HD2 0.10 -0.08 0.05 -0.04 1.69 1.72 1di8A1 LYS 65 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.60 1di8A1 LYS 65 HE2 0.03 -0.13 -0.03 -0.04 2.99 2.82 1di8A1 LYS 65 HE3 0.04 0.11 -0.13 -0.04 2.99 2.96 1di8A1 LEU 66 H 0.23 0.28 0.16 -0.55 8.37 8.49 1di8A1 LEU 66 HA -0.25 0.03 0.68 -0.75 4.35 4.05 1di8A1 LEU 66 HB2 0.13 0.00 0.01 -0.04 1.64 1.74 1di8A1 LEU 66 HB3 0.10 0.09 0.10 -0.04 1.64 1.89 1di8A1 LEU 66 HG -0.14 -0.01 -0.34 -0.04 1.64 1.11 1di8A1 LEU 66 HD13 -0.74 0.02 -0.10 -0.04 0.93 0.08 1di8A1 LEU 66 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 1di8A1 LEU 67 H -0.11 0.56 0.41 -0.55 8.37 8.68 1di8A1 LEU 67 HA 0.01 0.12 0.59 -0.75 4.35 4.32 1di8A1 LEU 67 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.57 1di8A1 LEU 67 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1di8A1 LEU 67 HG 0.07 0.03 -0.15 -0.04 1.64 1.56 1di8A1 LEU 67 HD13 0.09 -0.02 -0.21 -0.04 0.93 0.75 1di8A1 LEU 67 HD23 0.05 0.00 -0.13 -0.04 0.89 0.77 1di8A1 ASP 68 H -0.10 0.34 0.26 -0.55 8.40 8.34 1di8A1 ASP 68 HA -0.02 0.21 0.70 -0.75 4.63 4.77 1di8A1 ASP 68 HB2 0.04 -0.09 -0.07 -0.04 2.71 2.55 1di8A1 ASP 68 HB3 0.04 0.01 -0.12 -0.04 2.70 2.58 1di8A1 VAL 69 H -0.00 0.26 0.10 -0.55 8.24 8.05 1di8A1 VAL 69 HA -0.03 0.21 0.97 -0.75 4.13 4.53 1di8A1 VAL 69 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 1di8A1 VAL 69 HG13 0.00 0.00 -0.15 -0.04 0.97 0.79 1di8A1 VAL 69 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.65 1di8A1 ILE 70 H 0.07 0.74 0.23 -0.55 8.25 8.74 1di8A1 ILE 70 HA 0.09 0.13 0.90 -0.75 4.18 4.55 1di8A1 ILE 70 HB 0.13 -0.03 0.14 -0.04 1.89 2.10 1di8A1 ILE 70 HG12 0.08 0.03 -0.16 -0.04 1.49 1.40 1di8A1 ILE 70 HG13 0.05 -0.05 -0.31 -0.04 1.21 0.86 1di8A1 ILE 70 HG23 0.08 0.00 -0.15 -0.04 0.93 0.82 1di8A1 ILE 70 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.76 1di8A1 HIS 71 H 0.16 0.23 0.08 -0.55 8.41 8.34 1di8A1 HIS 71 HA 0.08 0.46 1.08 -0.75 4.63 5.50 1di8A1 HIS 71 HB2 0.04 -0.00 -0.06 -0.04 3.26 3.20 1di8A1 HIS 71 HB3 0.03 -0.02 0.21 -0.04 3.20 3.38 1di8A1 HIS 71 HD2 0.04 0.31 -0.12 -0.04 6.97 7.15 1di8A1 HIS 71 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 1di8A1 THR 72 H 0.19 0.50 0.13 -0.55 8.28 8.56 1di8A1 THR 72 HA -0.05 0.15 0.86 -0.75 4.39 4.59 1di8A1 THR 72 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1di8A1 THR 72 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.99 1di8A1 GLU 73 H -0.02 0.16 0.14 -0.55 8.60 8.35 1di8A1 GLU 73 HA 0.01 0.03 0.32 -0.75 4.29 3.90 1di8A1 GLU 73 HB2 0.07 0.14 -0.09 -0.04 2.09 2.17 1di8A1 GLU 73 HB3 0.04 0.04 0.17 -0.04 1.99 2.20 1di8A1 GLU 73 HG2 0.01 0.00 0.05 -0.04 2.34 2.37 1di8A1 GLU 73 HG3 0.03 -0.06 -0.12 -0.04 2.34 2.14 1di8A1 ASN 74 H -0.04 0.01 -0.32 -0.55 8.53 7.64 1di8A1 ASN 74 HA 0.11 -0.04 0.19 -0.75 4.76 4.26 1di8A1 ASN 74 HB2 0.03 0.12 -0.26 -0.04 2.88 2.73 1di8A1 ASN 74 HB3 0.06 0.05 0.20 -0.04 2.79 3.06 1di8A1 ASN 74 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1di8A1 ASN 74 HD22 -0.01 -0.15 -0.12 -0.04 7.74 7.42 1di8A1 LYS 75 H 0.15 0.37 -0.36 -0.55 8.42 8.02 1di8A1 LYS 75 HA 0.01 0.18 0.81 -0.75 4.32 4.57 1di8A1 LYS 75 HB2 0.20 0.15 0.05 -0.04 1.87 2.23 1di8A1 LYS 75 HB3 -0.02 -0.07 -0.02 -0.04 1.79 1.63 1di8A1 LYS 75 HG2 0.06 0.23 -0.21 -0.04 1.46 1.50 1di8A1 LYS 75 HG3 0.11 -0.09 -0.03 -0.04 1.46 1.40 1di8A1 LYS 75 HD2 -0.03 0.11 0.10 -0.04 1.69 1.83 1di8A1 LYS 75 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1di8A1 LYS 75 HE2 -0.05 -0.07 -0.01 -0.04 2.99 2.82 1di8A1 LYS 75 HE3 -0.31 -0.05 0.03 -0.04 2.99 2.62 1di8A1 LEU 76 H -0.17 0.27 0.14 -0.55 8.37 8.07 1di8A1 LEU 76 HA 0.08 0.34 1.18 -0.75 4.35 5.20 1di8A1 LEU 76 HB2 -0.06 -0.02 -0.13 -0.04 1.64 1.39 1di8A1 LEU 76 HB3 -0.08 -0.01 0.15 -0.04 1.64 1.65 1di8A1 LEU 76 HG 0.04 -0.01 -0.28 -0.04 1.64 1.35 1di8A1 LEU 76 HD13 -0.06 0.03 -0.10 -0.04 0.93 0.76 1di8A1 LEU 76 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 1di8A1 TYR 77 H 0.21 0.69 0.36 -0.55 8.29 9.00 1di8A1 TYR 77 HA -0.00 0.34 1.16 -0.75 4.56 5.31 1di8A1 TYR 77 HB2 -0.06 -0.07 0.07 -0.04 3.06 2.96 1di8A1 TYR 77 HB3 -0.11 -0.02 -0.04 -0.04 2.98 2.77 1di8A1 TYR 77 HD2 -0.02 0.03 -0.17 -0.04 7.15 6.95 1di8A1 TYR 77 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1di8A1 LEU 78 H 0.11 0.63 0.39 -0.55 8.37 8.95 1di8A1 LEU 78 HA -0.09 0.23 1.09 -0.75 4.35 4.83 1di8A1 LEU 78 HB2 0.20 -0.06 0.11 -0.04 1.64 1.84 1di8A1 LEU 78 HB3 -0.44 0.04 -0.00 -0.04 1.64 1.19 1di8A1 LEU 78 HG 0.09 -0.01 -0.22 -0.04 1.64 1.47 1di8A1 LEU 78 HD13 0.21 -0.00 -0.10 -0.04 0.93 0.99 1di8A1 LEU 78 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.78 1di8A1 VAL 79 H -0.20 0.79 0.34 -0.55 8.24 8.62 1di8A1 VAL 79 HA -0.03 0.23 0.99 -0.75 4.13 4.57 1di8A1 VAL 79 HB -0.03 -0.18 0.19 -0.04 2.12 2.07 1di8A1 VAL 79 HG13 0.11 0.01 -0.16 -0.04 0.97 0.88 1di8A1 VAL 79 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.65 1di8A1 PHE 80 H 0.24 0.74 0.35 -0.55 8.34 9.12 1di8A1 PHE 80 HA 0.08 0.18 1.11 -0.75 4.62 5.24 1di8A1 PHE 80 HB2 0.09 -0.01 0.07 -0.04 3.15 3.25 1di8A1 PHE 80 HB3 0.09 0.07 0.02 -0.04 3.06 3.19 1di8A1 PHE 80 HD2 0.10 0.13 -0.27 -0.04 7.28 7.20 1di8A1 PHE 80 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 1di8A1 PHE 80 HZ -0.05 0.01 -0.11 -0.04 7.32 7.14 1di8A1 GLU 81 H 0.23 0.50 0.24 -0.55 8.60 9.03 1di8A1 GLU 81 HA 0.16 0.04 0.49 -0.75 4.29 4.23 1di8A1 GLU 81 HB2 0.10 0.04 0.09 -0.04 2.09 2.27 1di8A1 GLU 81 HB3 0.10 0.03 0.15 -0.04 1.99 2.23 1di8A1 GLU 81 HG2 0.12 -0.04 0.10 -0.04 2.34 2.49 1di8A1 GLU 81 HG3 0.06 0.01 -0.36 -0.04 2.34 2.00 1di8A1 PHE 82 H 0.26 0.20 0.21 -0.55 8.34 8.45 1di8A1 PHE 82 HA 0.08 0.11 0.68 -0.75 4.62 4.73 1di8A1 PHE 82 HB2 0.09 -0.08 -0.22 -0.04 3.15 2.90 1di8A1 PHE 82 HB3 0.08 0.03 0.02 -0.04 3.06 3.15 1di8A1 PHE 82 HD2 0.08 -0.05 -0.23 -0.04 7.28 7.04 1di8A1 PHE 82 HE2 0.05 -0.05 -0.08 -0.04 7.38 7.25 1di8A1 PHE 82 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 1di8A1 LEU 83 H -0.57 0.16 0.08 -0.55 8.37 7.50 1di8A1 LEU 83 HA -0.20 0.19 0.91 -0.75 4.35 4.50 1di8A1 LEU 83 HB2 -0.23 0.00 -0.07 -0.04 1.64 1.30 1di8A1 LEU 83 HB3 -0.25 0.06 -0.08 -0.04 1.64 1.33 1di8A1 LEU 83 HG -0.17 0.10 -0.19 -0.04 1.64 1.34 1di8A1 LEU 83 HD13 -0.08 0.01 -0.32 -0.04 0.93 0.50 1di8A1 LEU 83 HD23 -0.21 -0.01 -0.33 -0.04 0.89 0.29 1di8A1 HIS 84 H -0.31 0.12 0.17 -0.55 8.41 7.84 1di8A1 HIS 84 HA -0.14 0.11 0.45 -0.75 4.63 4.29 1di8A1 HIS 84 HB2 -0.10 0.12 0.18 -0.04 3.26 3.41 1di8A1 HIS 84 HB3 -0.06 0.00 0.02 -0.04 3.20 3.13 1di8A1 HIS 84 HD2 -0.03 0.03 -0.16 -0.04 6.97 6.77 1di8A1 HIS 84 HE1 -0.01 0.03 0.10 -0.04 7.75 7.82 1di8A1 GLN 85 H -0.12 0.44 0.15 -0.55 8.47 8.40 1di8A1 GLN 85 HA -0.05 0.13 0.56 -0.75 4.36 4.25 1di8A1 GLN 85 HB2 -0.01 0.05 -0.43 -0.04 2.15 1.72 1di8A1 GLN 85 HB3 -0.07 -0.05 -0.17 -0.04 2.02 1.70 1di8A1 GLN 85 HG2 0.03 0.03 0.05 -0.04 2.40 2.47 1di8A1 GLN 85 HG3 0.02 0.05 0.12 -0.04 2.39 2.54 1di8A1 GLN 85 HE21 0.06 0.07 -0.03 -0.04 6.97 7.04 1di8A1 GLN 85 HE22 0.04 0.06 0.01 -0.04 7.69 7.75 1di8A1 ASP 86 H -0.02 0.14 0.19 -0.55 8.40 8.16 1di8A1 ASP 86 HA -0.09 0.29 1.06 -0.75 4.63 5.14 1di8A1 ASP 86 HB2 -0.06 0.18 0.19 -0.04 2.71 2.99 1di8A1 ASP 86 HB3 -0.06 0.06 0.06 -0.04 2.70 2.72 1di8A1 LEU 87 H -0.07 0.87 0.36 -0.55 8.37 8.98 1di8A1 LEU 87 HA 0.10 0.04 0.34 -0.75 4.35 4.07 1di8A1 LEU 87 HB2 -0.09 0.05 0.08 -0.04 1.64 1.64 1di8A1 LEU 87 HB3 -0.03 0.07 0.19 -0.04 1.64 1.82 1di8A1 LEU 87 HG 0.09 -0.04 -0.11 -0.04 1.64 1.54 1di8A1 LEU 87 HD13 0.17 0.00 -0.05 -0.04 0.93 1.01 1di8A1 LEU 87 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1di8A1 LYS 88 H 0.00 0.23 -0.29 -0.55 8.42 7.81 1di8A1 LYS 88 HA 0.05 0.10 0.37 -0.75 4.32 4.08 1di8A1 LYS 88 HB2 0.00 -0.10 -0.10 -0.04 1.87 1.63 1di8A1 LYS 88 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 1di8A1 LYS 88 HG2 0.01 0.02 -0.06 -0.04 1.46 1.40 1di8A1 LYS 88 HG3 0.03 0.05 -0.27 -0.04 1.46 1.22 1di8A1 LYS 88 HD2 0.06 -0.00 0.07 -0.04 1.69 1.78 1di8A1 LYS 88 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.65 1di8A1 LYS 88 HE2 0.06 0.01 -0.04 -0.04 2.99 2.99 1di8A1 LYS 88 HE3 0.12 0.04 -0.03 -0.04 2.99 3.08 1di8A1 LYS 89 H 0.04 0.13 -0.19 -0.55 8.42 7.85 1di8A1 LYS 89 HA 0.05 0.08 0.44 -0.75 4.32 4.12 1di8A1 LYS 89 HB2 0.03 -0.02 0.12 -0.04 1.87 1.97 1di8A1 LYS 89 HB3 0.06 0.06 0.13 -0.04 1.79 2.00 1di8A1 LYS 89 HG2 0.07 0.02 -0.12 -0.04 1.46 1.40 1di8A1 LYS 89 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 1di8A1 LYS 89 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1di8A1 LYS 89 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 1di8A1 LYS 89 HE2 0.05 0.04 0.03 -0.04 2.99 3.07 1di8A1 LYS 89 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 1di8A1 PHE 90 H 0.20 0.35 -0.24 -0.55 8.34 8.10 1di8A1 PHE 90 HA 0.03 0.05 0.40 -0.75 4.62 4.35 1di8A1 PHE 90 HB2 0.02 -0.01 -0.05 -0.04 3.15 3.07 1di8A1 PHE 90 HB3 0.03 0.06 0.06 -0.04 3.06 3.17 1di8A1 PHE 90 HD2 0.10 -0.02 -0.07 -0.04 7.28 7.25 1di8A1 PHE 90 HE2 0.15 0.09 -0.10 -0.04 7.38 7.48 1di8A1 PHE 90 HZ 0.08 -0.04 -0.06 -0.04 7.32 7.26 1di8A1 MET 91 H 0.09 0.67 -0.08 -0.55 8.47 8.60 1di8A1 MET 91 HA -0.18 0.03 0.37 -0.75 4.52 3.98 1di8A1 MET 91 HB2 0.04 0.05 0.14 -0.04 2.15 2.33 1di8A1 MET 91 HB3 0.01 0.02 -0.05 -0.04 2.03 1.97 1di8A1 MET 91 HG2 0.04 0.00 -0.01 -0.04 2.63 2.61 1di8A1 MET 91 HG3 0.10 0.10 0.03 -0.04 2.56 2.74 1di8A1 MET 91 HE3 0.06 0.00 -0.27 -0.04 2.10 1.85 1di8A1 ASP 92 H 0.02 0.49 -0.21 -0.55 8.40 8.14 1di8A1 ASP 92 HA -0.00 0.05 0.43 -0.75 4.63 4.36 1di8A1 ASP 92 HB2 0.03 0.10 0.18 -0.04 2.71 2.97 1di8A1 ASP 92 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 1di8A1 ALA 93 H -0.01 0.49 -0.18 -0.55 8.40 8.16 1di8A1 ALA 93 HA 0.00 0.01 0.45 -0.75 4.34 4.05 1di8A1 ALA 93 HB3 0.05 0.01 0.14 -0.04 1.41 1.56 1di8A1 SER 94 H -0.15 0.34 -0.63 -0.55 8.46 7.47 1di8A1 SER 94 HA -0.10 0.11 0.77 -0.75 4.49 4.52 1di8A1 SER 94 HB2 -0.29 0.05 -0.02 -0.04 3.95 3.65 1di8A1 SER 94 HB3 -0.21 -0.02 -0.13 -0.04 3.93 3.54 1di8A1 ALA 95 H -0.05 0.42 -0.30 -0.55 8.40 7.92 1di8A1 ALA 95 HA -0.04 0.07 0.39 -0.75 4.34 4.01 1di8A1 ALA 95 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.49 1di8A1 LEU 96 H -0.02 0.10 -0.23 -0.55 8.37 7.68 1di8A1 LEU 96 HA -0.02 0.12 0.48 -0.75 4.35 4.18 1di8A1 LEU 96 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 1di8A1 LEU 96 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1di8A1 LEU 96 HG -0.01 0.00 0.03 -0.04 1.64 1.62 1di8A1 LEU 96 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1di8A1 LEU 96 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 1di8A1 THR 97 H -0.03 0.12 -0.15 -0.55 8.28 7.67 1di8A1 THR 97 HA -0.02 0.19 1.02 -0.75 4.39 4.83 1di8A1 THR 97 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1di8A1 THR 97 HG23 -0.01 -0.04 -0.11 -0.04 1.22 1.02 1di8A1 GLY 98 H -0.05 0.61 0.10 -0.55 8.43 8.55 1di8A1 GLY 98 HA2 -0.05 0.02 0.33 -0.51 4.01 3.80 1di8A1 GLY 98 HA3 -0.03 0.13 0.45 -0.51 4.01 4.05 1di8A1 ILE 99 H -0.03 0.21 0.12 -0.55 8.25 7.99 1di8A1 ILE 99 HA -0.05 0.10 0.56 -0.75 4.18 4.03 1di8A1 ILE 99 HB 0.04 0.03 0.05 -0.04 1.89 1.97 1di8A1 ILE 99 HG12 -0.31 0.02 -0.08 -0.04 1.49 1.07 1di8A1 ILE 99 HG13 -0.11 0.03 0.01 -0.04 1.21 1.10 1di8A1 ILE 99 HG23 0.12 0.00 -0.16 -0.04 0.93 0.86 1di8A1 ILE 99 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.86 1di8A1 PRO 100 HA 0.01 0.11 0.47 -0.51 4.44 4.51 1di8A1 PRO 100 HB2 -0.00 -0.06 0.04 -0.04 2.28 2.22 1di8A1 PRO 100 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 1di8A1 PRO 100 HG2 0.02 -0.14 0.09 -0.04 2.03 1.96 1di8A1 PRO 100 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1di8A1 PRO 100 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 1di8A1 PRO 100 HD3 0.02 0.27 0.20 -0.04 3.65 4.10 1di8A1 LEU 101 H 0.02 0.19 0.20 -0.55 8.37 8.22 1di8A1 LEU 101 HA 0.07 0.07 0.34 -0.75 4.35 4.07 1di8A1 LEU 101 HB2 0.04 0.10 0.16 -0.04 1.64 1.91 1di8A1 LEU 101 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1di8A1 LEU 101 HG 0.02 -0.04 -0.14 -0.04 1.64 1.44 1di8A1 LEU 101 HD13 0.23 -0.01 0.04 -0.04 0.93 1.15 1di8A1 LEU 101 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1di8A1 PRO 102 HA -0.07 0.08 0.43 -0.51 4.44 4.37 1di8A1 PRO 102 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.19 1di8A1 PRO 102 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 1di8A1 PRO 102 HG2 -0.03 0.06 0.02 -0.04 2.03 2.05 1di8A1 PRO 102 HG3 -0.04 0.06 0.03 -0.04 2.03 2.03 1di8A1 PRO 102 HD2 -0.01 0.06 -0.16 -0.04 3.68 3.52 1di8A1 PRO 102 HD3 -0.01 0.07 0.09 -0.04 3.65 3.76 1di8A1 LEU 103 H -0.04 0.37 -0.32 -0.55 8.37 7.82 1di8A1 LEU 103 HA -0.22 0.12 0.50 -0.75 4.35 4.00 1di8A1 LEU 103 HB2 -0.08 -0.03 -0.01 -0.04 1.64 1.48 1di8A1 LEU 103 HB3 -0.06 0.13 0.00 -0.04 1.64 1.67 1di8A1 LEU 103 HG -0.76 -0.05 -0.18 -0.04 1.64 0.61 1di8A1 LEU 103 HD13 -0.41 -0.01 -0.10 -0.04 0.93 0.38 1di8A1 LEU 103 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.88 1di8A1 ILE 104 H 0.01 0.46 -0.12 -0.55 8.25 8.04 1di8A1 ILE 104 HA 0.14 0.00 0.33 -0.75 4.18 3.90 1di8A1 ILE 104 HB 0.14 0.07 0.10 -0.04 1.89 2.16 1di8A1 ILE 104 HG12 0.15 -0.07 -0.10 -0.04 1.49 1.43 1di8A1 ILE 104 HG13 0.08 0.09 -0.27 -0.04 1.21 1.08 1di8A1 ILE 104 HG23 0.32 -0.01 -0.17 -0.04 0.93 1.02 1di8A1 ILE 104 HD13 0.11 0.02 -0.19 -0.04 0.88 0.77 1di8A1 LYS 105 H 0.03 0.68 -0.18 -0.55 8.42 8.40 1di8A1 LYS 105 HA 0.16 -0.02 0.34 -0.75 4.32 4.04 1di8A1 LYS 105 HB2 -0.17 0.02 0.07 -0.04 1.87 1.74 1di8A1 LYS 105 HB3 -0.10 0.12 0.08 -0.04 1.79 1.84 1di8A1 LYS 105 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1di8A1 LYS 105 HG3 -0.53 -0.07 -0.03 -0.04 1.46 0.79 1di8A1 LYS 105 HD2 -0.30 -0.01 -0.12 -0.04 1.69 1.22 1di8A1 LYS 105 HD3 -0.55 0.13 0.01 -0.04 1.68 1.23 1di8A1 LYS 105 HE2 -1.98 -0.08 -0.02 -0.04 2.99 0.87 1di8A1 LYS 105 HE3 -0.44 -0.01 -0.06 -0.04 2.99 2.44 1di8A1 SER 106 H -0.04 0.30 -0.37 -0.55 8.46 7.80 1di8A1 SER 106 HA 0.07 0.05 0.53 -0.75 4.49 4.39 1di8A1 SER 106 HB2 -0.06 0.15 0.26 -0.04 3.95 4.26 1di8A1 SER 106 HB3 -0.18 0.02 0.26 -0.04 3.93 3.99 1di8A1 TYR 107 H -0.00 0.72 -0.01 -0.55 8.29 8.45 1di8A1 TYR 107 HA 0.02 0.02 0.40 -0.75 4.56 4.25 1di8A1 TYR 107 HB2 0.08 0.11 0.11 -0.04 3.06 3.32 1di8A1 TYR 107 HB3 0.04 -0.11 -0.07 -0.04 2.98 2.80 1di8A1 TYR 107 HD2 0.07 -0.02 -0.13 -0.04 7.15 7.02 1di8A1 TYR 107 HE2 0.08 0.03 -0.24 -0.04 6.85 6.68 1di8A1 LEU 108 H 0.19 0.64 -0.18 -0.55 8.37 8.47 1di8A1 LEU 108 HA 0.05 -0.04 0.37 -0.75 4.35 3.98 1di8A1 LEU 108 HB2 0.03 0.10 0.07 -0.04 1.64 1.80 1di8A1 LEU 108 HB3 0.30 0.10 0.05 -0.04 1.64 2.05 1di8A1 LEU 108 HG 0.10 -0.03 -0.15 -0.04 1.64 1.51 1di8A1 LEU 108 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1di8A1 LEU 108 HD23 -0.74 0.00 -0.09 -0.04 0.89 0.03 1di8A1 PHE 109 H 0.25 0.56 -0.20 -0.55 8.34 8.39 1di8A1 PHE 109 HA -0.64 -0.02 0.37 -0.75 4.62 3.58 1di8A1 PHE 109 HB2 -0.16 0.12 0.18 -0.04 3.15 3.26 1di8A1 PHE 109 HB3 -0.10 0.14 0.18 -0.04 3.06 3.25 1di8A1 PHE 109 HD2 -0.78 -0.00 -0.01 -0.04 7.28 6.44 1di8A1 PHE 109 HE2 -0.14 0.08 0.03 -0.04 7.38 7.30 1di8A1 PHE 109 HZ -0.07 -0.01 0.00 -0.04 7.32 7.20 1di8A1 GLN 110 H 0.09 0.58 -0.15 -0.55 8.47 8.45 1di8A1 GLN 110 HA -0.15 0.01 0.48 -0.75 4.36 3.94 1di8A1 GLN 110 HB2 0.06 0.09 0.18 -0.04 2.15 2.43 1di8A1 GLN 110 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1di8A1 GLN 110 HG2 0.05 -0.07 0.04 -0.04 2.40 2.38 1di8A1 GLN 110 HG3 0.14 0.27 0.12 -0.04 2.39 2.87 1di8A1 GLN 110 HE21 0.16 0.47 0.15 -0.04 6.97 7.71 1di8A1 GLN 110 HE22 0.15 0.04 -0.14 -0.04 7.69 7.70 1di8A1 LEU 111 H -0.03 0.69 -0.08 -0.55 8.37 8.40 1di8A1 LEU 111 HA -0.09 0.01 0.42 -0.75 4.35 3.93 1di8A1 LEU 111 HB2 -0.04 0.13 0.14 -0.04 1.64 1.82 1di8A1 LEU 111 HB3 -0.07 -0.12 -0.01 -0.04 1.64 1.39 1di8A1 LEU 111 HG -0.03 0.28 0.06 -0.04 1.64 1.92 1di8A1 LEU 111 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 1di8A1 LEU 111 HD23 -0.10 -0.03 -0.12 -0.04 0.89 0.60 1di8A1 LEU 112 H -0.15 0.71 -0.19 -0.55 8.37 8.19 1di8A1 LEU 112 HA -0.13 -0.09 0.43 -0.75 4.35 3.81 1di8A1 LEU 112 HB2 -0.32 0.22 0.12 -0.04 1.64 1.62 1di8A1 LEU 112 HB3 -0.18 -0.02 -0.00 -0.04 1.64 1.40 1di8A1 LEU 112 HG -0.06 0.05 0.01 -0.04 1.64 1.59 1di8A1 LEU 112 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.70 1di8A1 LEU 112 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1di8A1 GLN 113 H -0.29 0.47 -0.27 -0.55 8.47 7.83 1di8A1 GLN 113 HA -0.20 0.00 0.43 -0.75 4.36 3.83 1di8A1 GLN 113 HB2 -0.13 0.17 0.20 -0.04 2.15 2.34 1di8A1 GLN 113 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.89 1di8A1 GLN 113 HG2 -0.50 -0.07 0.04 -0.04 2.40 1.84 1di8A1 GLN 113 HG3 -0.70 0.47 0.16 -0.04 2.39 2.28 1di8A1 GLN 113 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1di8A1 GLN 113 HE22 -0.48 0.04 -0.33 -0.04 7.69 6.88 1di8A1 GLY 114 H -0.16 0.59 -0.11 -0.55 8.43 8.21 1di8A1 GLY 114 HA2 -0.50 -0.03 0.37 -0.51 4.01 3.33 1di8A1 GLY 114 HA3 -0.18 0.12 0.32 -0.51 4.01 3.76 1di8A1 LEU 115 H -0.18 0.64 -0.08 -0.55 8.37 8.20 1di8A1 LEU 115 HA -0.31 0.01 0.50 -0.75 4.35 3.79 1di8A1 LEU 115 HB2 -0.19 0.11 0.15 -0.04 1.64 1.66 1di8A1 LEU 115 HB3 -0.53 -0.11 0.01 -0.04 1.64 0.97 1di8A1 LEU 115 HG -0.13 0.18 0.02 -0.04 1.64 1.67 1di8A1 LEU 115 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1di8A1 LEU 115 HD23 -0.12 -0.03 0.01 -0.04 0.89 0.71 1di8A1 ALA 116 H -0.16 0.78 -0.10 -0.55 8.40 8.37 1di8A1 ALA 116 HA -0.03 -0.13 0.40 -0.75 4.34 3.83 1di8A1 ALA 116 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1di8A1 PHE 117 H -0.07 0.44 -0.40 -0.55 8.34 7.76 1di8A1 PHE 117 HA -0.03 0.03 0.44 -0.75 4.62 4.30 1di8A1 PHE 117 HB2 -0.48 0.03 0.09 -0.04 3.15 2.75 1di8A1 PHE 117 HB3 -0.51 0.15 0.14 -0.04 3.06 2.80 1di8A1 PHE 117 HD2 -0.11 -0.02 -0.09 -0.04 7.28 7.02 1di8A1 PHE 117 HE2 -0.04 -0.01 -0.18 -0.04 7.38 7.10 1di8A1 PHE 117 HZ -0.19 0.01 -0.03 -0.04 7.32 7.06 1di8A1 CYS 118 H -0.08 0.51 0.01 -0.55 8.50 8.39 1di8A1 CYS 118 HA -0.18 0.06 0.42 -0.75 4.58 4.12 1di8A1 CYS 118 HB2 -0.11 -0.03 0.21 -0.04 2.97 2.99 1di8A1 CYS 118 HB3 0.08 0.14 -0.00 -0.04 2.97 3.14 1di8A1 HIS 119 H -0.08 0.81 -0.03 -0.55 8.41 8.56 1di8A1 HIS 119 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 1di8A1 HIS 119 HB2 0.01 0.09 0.13 -0.04 3.26 3.45 1di8A1 HIS 119 HB3 0.02 -0.09 0.05 -0.04 3.20 3.13 1di8A1 HIS 119 HD2 0.04 0.29 -0.03 -0.04 6.97 7.23 1di8A1 HIS 119 HE1 0.05 -0.01 0.05 -0.04 7.75 7.79 1di8A1 SER 120 H 0.03 0.47 -0.32 -0.55 8.46 8.10 1di8A1 SER 120 HA 0.00 -0.02 0.47 -0.75 4.49 4.19 1di8A1 SER 120 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.89 1di8A1 SER 120 HB3 0.02 0.06 0.18 -0.04 3.93 4.15 1di8A1 HIS 121 H 0.04 0.38 -0.38 -0.55 8.41 7.91 1di8A1 HIS 121 HA -0.09 0.11 0.71 -0.75 4.63 4.60 1di8A1 HIS 121 HB2 -0.25 0.08 0.12 -0.04 3.26 3.17 1di8A1 HIS 121 HB3 -0.12 -0.05 0.16 -0.04 3.20 3.15 1di8A1 HIS 121 HD2 -0.09 -0.01 0.01 -0.04 6.97 6.83 1di8A1 HIS 121 HE1 -0.22 -0.05 -0.01 -0.04 7.75 7.43 1di8A1 ARG 122 H 0.03 0.36 -0.69 -0.55 8.46 7.61 1di8A1 ARG 122 HA 0.04 0.01 0.29 -0.75 4.34 3.93 1di8A1 ARG 122 HB2 0.02 0.15 -0.13 -0.04 1.90 1.90 1di8A1 ARG 122 HB3 0.02 -0.09 0.20 -0.04 1.80 1.89 1di8A1 ARG 122 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1di8A1 ARG 122 HG3 -0.01 0.08 -0.17 -0.04 1.67 1.53 1di8A1 ARG 122 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1di8A1 ARG 122 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1di8A1 VAL 123 H 0.09 0.66 -0.21 -0.55 8.24 8.24 1di8A1 VAL 123 HA 0.06 0.14 0.89 -0.75 4.13 4.47 1di8A1 VAL 123 HB 0.08 -0.04 0.04 -0.04 2.12 2.16 1di8A1 VAL 123 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.86 1di8A1 VAL 123 HG23 0.05 0.07 -0.14 -0.04 0.95 0.89 1di8A1 LEU 124 H 0.08 0.21 0.09 -0.55 8.37 8.21 1di8A1 LEU 124 HA 0.23 0.12 0.72 -0.75 4.35 4.66 1di8A1 LEU 124 HB2 0.10 0.06 -0.13 -0.04 1.64 1.62 1di8A1 LEU 124 HB3 0.10 -0.11 -0.07 -0.04 1.64 1.51 1di8A1 LEU 124 HG 0.09 0.12 -0.16 -0.04 1.64 1.65 1di8A1 LEU 124 HD13 0.17 0.03 -0.24 -0.04 0.93 0.85 1di8A1 LEU 124 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 1di8A1 HIS 125 H 0.26 0.08 0.12 -0.55 8.41 8.32 1di8A1 HIS 125 HA 0.08 0.11 0.86 -0.75 4.63 4.92 1di8A1 HIS 125 HB2 0.08 0.10 0.07 -0.04 3.26 3.47 1di8A1 HIS 125 HB3 0.07 -0.17 0.17 -0.04 3.20 3.22 1di8A1 HIS 125 HD2 0.10 0.01 -0.12 -0.04 6.97 6.91 1di8A1 HIS 125 HE1 0.02 0.13 -0.20 -0.04 7.75 7.66 1di8A1 ARG 126 H 0.19 0.06 0.07 -0.55 8.46 8.24 1di8A1 ARG 126 HA -0.05 0.00 0.26 -0.75 4.34 3.80 1di8A1 ARG 126 HB2 0.01 0.59 0.32 -0.04 1.90 2.77 1di8A1 ARG 126 HB3 -0.11 0.04 0.05 -0.04 1.80 1.74 1di8A1 ARG 126 HG2 -0.30 -0.01 -0.18 -0.04 1.67 1.15 1di8A1 ARG 126 HG3 0.01 -0.24 -0.76 -0.04 1.67 0.64 1di8A1 ARG 126 HD2 0.06 -0.00 -0.23 -0.04 3.22 3.01 1di8A1 ARG 126 HD3 0.07 0.07 -0.14 -0.04 3.22 3.18 1di8A1 ASP 127 H 0.56 -0.04 -0.55 -0.55 8.40 7.82 1di8A1 ASP 127 HA 0.13 0.20 0.48 -0.75 4.63 4.69 1di8A1 ASP 127 HB2 0.12 0.10 -0.32 -0.04 2.71 2.58 1di8A1 ASP 127 HB3 0.21 -0.03 -0.04 -0.04 2.70 2.80 1di8A1 LEU 128 H 0.05 0.02 -0.03 -0.55 8.37 7.86 1di8A1 LEU 128 HA -0.39 0.09 0.45 -0.75 4.35 3.74 1di8A1 LEU 128 HB2 -0.06 -0.00 0.07 -0.04 1.64 1.61 1di8A1 LEU 128 HB3 -0.18 0.06 -0.12 -0.04 1.64 1.36 1di8A1 LEU 128 HG -0.32 -0.19 0.04 -0.04 1.64 1.13 1di8A1 LEU 128 HD13 -0.08 0.04 -0.01 -0.04 0.93 0.84 1di8A1 LEU 128 HD23 -0.69 0.03 -0.03 -0.04 0.89 0.15 1di8A1 LYS 129 H -0.21 0.28 0.21 -0.55 8.42 8.14 1di8A1 LYS 129 HA -0.81 0.17 0.40 -0.75 4.32 3.32 1di8A1 LYS 129 HB2 -0.28 -0.04 0.07 -0.04 1.87 1.59 1di8A1 LYS 129 HB3 -0.17 0.20 -0.06 -0.04 1.79 1.72 1di8A1 LYS 129 HG2 -0.06 0.19 -0.14 -0.04 1.46 1.41 1di8A1 LYS 129 HG3 -0.10 -0.26 -0.08 -0.04 1.46 0.97 1di8A1 LYS 129 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.51 1di8A1 LYS 129 HD3 0.01 0.10 -0.11 -0.04 1.68 1.64 1di8A1 LYS 129 HE2 -0.04 -0.05 -0.06 -0.04 2.99 2.80 1di8A1 LYS 129 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1di8A1 PRO 130 HA -0.11 0.10 0.44 -0.51 4.44 4.35 1di8A1 PRO 130 HB2 -0.01 -0.04 -0.08 -0.04 2.28 2.10 1di8A1 PRO 130 HB3 -0.02 0.12 0.02 -0.04 2.02 2.10 1di8A1 PRO 130 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 1di8A1 PRO 130 HG3 0.08 0.14 0.02 -0.04 2.03 2.23 1di8A1 PRO 130 HD2 -0.69 0.13 0.18 -0.04 3.68 3.25 1di8A1 PRO 130 HD3 -0.52 0.19 0.10 -0.04 3.65 3.38 1di8A1 GLN 131 H -0.10 0.15 -0.30 -0.55 8.47 7.68 1di8A1 GLN 131 HA -0.05 -0.03 0.47 -0.75 4.36 3.99 1di8A1 GLN 131 HB2 -0.06 0.03 -0.02 -0.04 2.15 2.06 1di8A1 GLN 131 HB3 -0.05 0.08 0.05 -0.04 2.02 2.07 1di8A1 GLN 131 HG2 -0.05 0.09 0.02 -0.04 2.40 2.43 1di8A1 GLN 131 HG3 -0.03 -0.09 0.01 -0.04 2.39 2.24 1di8A1 GLN 131 HE21 -0.12 -0.00 0.01 -0.04 6.97 6.82 1di8A1 GLN 131 HE22 -0.08 0.06 0.01 -0.04 7.69 7.64 1di8A1 ASN 132 H -0.10 0.42 -0.25 -0.55 8.53 8.05 1di8A1 ASN 132 HA -0.05 0.13 0.61 -0.75 4.76 4.71 1di8A1 ASN 132 HB2 -0.10 -0.05 0.18 -0.04 2.88 2.86 1di8A1 ASN 132 HB3 0.00 0.04 0.18 -0.04 2.79 2.97 1di8A1 ASN 132 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 1di8A1 ASN 132 HD22 -0.02 0.06 -0.19 -0.04 7.74 7.56 1di8A1 LEU 133 H -0.10 0.31 -0.28 -0.55 8.37 7.76 1di8A1 LEU 133 HA -0.11 0.27 0.97 -0.75 4.35 4.73 1di8A1 LEU 133 HB2 -0.11 -0.06 0.18 -0.04 1.64 1.60 1di8A1 LEU 133 HB3 -0.15 0.05 -0.01 -0.04 1.64 1.49 1di8A1 LEU 133 HG -0.14 0.05 -0.13 -0.04 1.64 1.38 1di8A1 LEU 133 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1di8A1 LEU 133 HD23 -0.14 0.02 -0.19 -0.04 0.89 0.54 1di8A1 LEU 134 H -0.14 0.76 0.35 -0.55 8.37 8.79 1di8A1 LEU 134 HA -0.15 0.18 1.14 -0.75 4.35 4.78 1di8A1 LEU 134 HB2 -0.14 -0.05 -0.01 -0.04 1.64 1.41 1di8A1 LEU 134 HB3 -0.17 0.02 -0.04 -0.04 1.64 1.41 1di8A1 LEU 134 HG -0.11 -0.00 -0.35 -0.04 1.64 1.14 1di8A1 LEU 134 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.62 1di8A1 LEU 134 HD23 -0.12 0.02 -0.21 -0.04 0.89 0.54 1di8A1 ILE 135 H -0.19 0.68 0.32 -0.55 8.25 8.51 1di8A1 ILE 135 HA -0.24 0.29 1.04 -0.75 4.18 4.51 1di8A1 ILE 135 HB -0.25 0.13 0.06 -0.04 1.89 1.78 1di8A1 ILE 135 HG12 -0.20 0.03 -0.20 -0.04 1.49 1.08 1di8A1 ILE 135 HG13 -0.21 -0.05 -0.32 -0.04 1.21 0.59 1di8A1 ILE 135 HG23 -0.53 -0.01 -0.22 -0.04 0.93 0.12 1di8A1 ILE 135 HD13 -0.47 0.00 -0.21 -0.04 0.88 0.15 1di8A1 ASN 136 H -0.18 0.42 0.23 -0.55 8.53 8.45 1di8A1 ASN 136 HA -0.40 0.13 0.91 -0.75 4.76 4.64 1di8A1 ASN 136 HB2 -0.84 -0.05 0.21 -0.04 2.88 2.16 1di8A1 ASN 136 HB3 -0.62 0.06 -0.03 -0.04 2.79 2.16 1di8A1 ASN 136 HD21 -0.11 0.07 -0.05 -0.04 7.03 6.89 1di8A1 ASN 136 HD22 -0.21 0.07 -0.04 -0.04 7.74 7.51 1di8A1 THR 137 H 0.37 0.17 0.16 -0.55 8.28 8.44 1di8A1 THR 137 HA 0.04 0.16 0.45 -0.75 4.39 4.29 1di8A1 THR 137 HB 0.05 0.08 0.10 -0.04 4.32 4.51 1di8A1 THR 137 HG23 0.09 0.00 0.05 -0.04 1.22 1.32 1di8A1 GLU 138 H -0.01 -0.04 -0.26 -0.55 8.60 7.74 1di8A1 GLU 138 HA 0.01 0.20 0.56 -0.75 4.29 4.30 1di8A1 GLU 138 HB2 -0.03 -0.09 0.05 -0.04 2.09 1.98 1di8A1 GLU 138 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 1di8A1 GLU 138 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 1di8A1 GLU 138 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 1di8A1 GLY 139 H -0.00 0.26 -0.35 -0.55 8.43 7.79 1di8A1 GLY 139 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 1di8A1 GLY 139 HA3 0.02 0.29 0.65 -0.51 4.01 4.46 1di8A1 ALA 140 H -0.02 -0.13 -0.15 -0.55 8.40 7.56 1di8A1 ALA 140 HA 0.04 0.23 0.71 -0.75 4.34 4.57 1di8A1 ALA 140 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.29 1di8A1 ILE 141 H -0.05 0.32 0.18 -0.55 8.25 8.16 1di8A1 ILE 141 HA -0.24 0.25 0.85 -0.75 4.18 4.28 1di8A1 ILE 141 HB -0.70 0.02 -0.15 -0.04 1.89 1.02 1di8A1 ILE 141 HG12 -0.21 -0.03 -0.23 -0.04 1.49 0.99 1di8A1 ILE 141 HG13 -0.31 0.08 -0.13 -0.04 1.21 0.80 1di8A1 ILE 141 HG23 -0.04 0.00 -0.00 -0.04 0.93 0.85 1di8A1 ILE 141 HD13 -0.47 -0.02 -0.14 -0.04 0.88 0.21 1di8A1 LYS 142 H -0.16 0.81 0.35 -0.55 8.42 8.85 1di8A1 LYS 142 HA -0.10 0.30 0.88 -0.75 4.32 4.64 1di8A1 LYS 142 HB2 -0.11 -0.07 -0.16 -0.04 1.87 1.50 1di8A1 LYS 142 HB3 -0.09 -0.06 -0.42 -0.04 1.79 1.18 1di8A1 LYS 142 HG2 -0.09 0.19 -0.21 -0.04 1.46 1.30 1di8A1 LYS 142 HG3 -0.12 -0.10 -0.41 -0.04 1.46 0.79 1di8A1 LYS 142 HD2 -0.08 -0.10 -0.23 -0.04 1.69 1.23 1di8A1 LYS 142 HD3 -0.07 0.09 -0.42 -0.04 1.68 1.23 1di8A1 LYS 142 HE2 -0.09 0.35 0.01 -0.04 2.99 3.21 1di8A1 LYS 142 HE3 -0.10 -0.13 -0.14 -0.04 2.99 2.58 1di8A1 LEU 143 H -0.10 0.60 0.30 -0.55 8.37 8.63 1di8A1 LEU 143 HA -0.06 0.14 0.82 -0.75 4.35 4.49 1di8A1 LEU 143 HB2 -0.06 0.01 0.21 -0.04 1.64 1.77 1di8A1 LEU 143 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 1di8A1 LEU 143 HG -0.10 -0.02 -0.04 -0.04 1.64 1.44 1di8A1 LEU 143 HD13 -0.11 0.12 0.07 -0.04 0.93 0.97 1di8A1 LEU 143 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 1di8A1 ALA 144 H 0.03 0.58 0.39 -0.55 8.40 8.85 1di8A1 ALA 144 HA 0.07 0.13 0.89 -0.75 4.34 4.68 1di8A1 ALA 144 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 1di8A1 ASP 145 H -0.10 0.21 0.09 -0.55 8.40 8.06 1di8A1 ASP 145 HA -0.14 0.05 0.27 -0.75 4.63 4.05 1di8A1 ASP 145 HB2 0.14 0.36 0.08 -0.04 2.71 3.26 1di8A1 ASP 145 HB3 -0.12 -0.07 0.11 -0.04 2.70 2.58 1di8A1 PHE 146 H 0.48 0.09 -0.49 -0.55 8.34 7.86 1di8A1 PHE 146 HA -0.22 -0.05 0.30 -0.75 4.62 3.89 1di8A1 PHE 146 HB2 0.03 0.04 -0.08 -0.04 3.15 3.11 1di8A1 PHE 146 HB3 0.09 -0.02 -0.06 -0.04 3.06 3.03 1di8A1 PHE 146 HD2 0.02 -0.09 -0.09 -0.04 7.28 7.08 1di8A1 PHE 146 HE2 0.12 0.13 0.04 -0.04 7.38 7.63 1di8A1 PHE 146 HZ 0.13 0.05 0.02 -0.04 7.32 7.48 1di8A1 GLY 147 H -0.12 0.23 0.24 -0.55 8.43 8.23 1di8A1 GLY 147 HA2 -0.10 0.03 0.42 -0.51 4.01 3.85 1di8A1 GLY 147 HA3 -0.22 0.16 0.40 -0.51 4.01 3.84 1di8A1 LEU 148 H -0.30 0.53 -0.28 -0.55 8.37 7.78 1di8A1 LEU 148 HA -0.32 0.10 0.46 -0.75 4.35 3.83 1di8A1 LEU 148 HB2 -0.33 0.04 0.03 -0.04 1.64 1.34 1di8A1 LEU 148 HB3 -0.44 -0.03 -0.02 -0.04 1.64 1.11 1di8A1 LEU 148 HG -0.19 0.06 -0.15 -0.04 1.64 1.32 1di8A1 LEU 148 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1di8A1 LEU 148 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1di8A1 ALA 149 H -0.19 0.11 -0.15 -0.55 8.40 7.63 1di8A1 ALA 149 HA 0.11 0.06 0.34 -0.75 4.34 4.10 1di8A1 ALA 149 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 1di8A1 ARG 150 H -0.08 0.02 -0.29 -0.55 8.46 7.55 1di8A1 ARG 150 HA 0.01 0.10 0.40 -0.75 4.34 4.09 1di8A1 ALA 151 H -0.23 0.26 -0.07 -0.55 8.40 7.81 1di8A1 ALA 151 HA -0.24 -0.03 0.32 -0.75 4.34 3.65 1di8A1 ALA 151 HB3 -0.62 -0.01 0.04 -0.04 1.41 0.77 1di8A1 PHE 152 H -0.25 0.41 -0.40 -0.55 8.34 7.54 1di8A1 PHE 152 HA -0.01 0.12 0.65 -0.75 4.62 4.62 1di8A1 PHE 152 HB2 -0.27 0.15 0.06 -0.04 3.15 3.05 1di8A1 PHE 152 HB3 0.16 -0.04 0.05 -0.04 3.06 3.19 1di8A1 PHE 152 HD2 -0.34 0.05 -0.02 -0.04 7.28 6.93 1di8A1 PHE 152 HE2 -0.12 -0.03 -0.09 -0.04 7.38 7.10 1di8A1 PHE 152 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 1di8A1 GLU 162 HA -0.03 -0.02 0.18 -0.75 4.29 3.67 1di8A1 VAL 163 H -0.03 0.10 0.03 -0.55 8.24 7.79 1di8A1 VAL 163 HA -0.04 0.06 0.39 -0.75 4.13 3.79 1di8A1 VAL 163 HB -0.06 -0.02 0.07 -0.04 2.12 2.08 1di8A1 VAL 163 HG13 -0.01 0.00 0.04 -0.04 0.97 0.96 1di8A1 VAL 163 HG23 -0.04 -0.00 0.12 -0.04 0.95 0.98 1di8A1 VAL 164 H -0.05 0.42 0.35 -0.55 8.24 8.41 1di8A1 VAL 164 HA -0.09 0.06 0.73 -0.75 4.13 4.08 1di8A1 VAL 164 HB -0.06 -0.01 -0.02 -0.04 2.12 1.99 1di8A1 VAL 164 HG13 -0.06 0.05 -0.11 -0.04 0.97 0.80 1di8A1 VAL 164 HG23 -0.04 0.03 0.13 -0.04 0.95 1.04 1di8A1 THR 165 H -0.16 0.15 0.09 -0.55 8.28 7.81 1di8A1 THR 165 HA -0.36 0.03 0.33 -0.75 4.39 3.63 1di8A1 THR 165 HB -0.43 0.07 0.11 -0.04 4.32 4.03 1di8A1 THR 165 HG23 -0.06 -0.00 0.02 -0.04 1.22 1.14 1di8A1 LEU 166 H -0.10 0.18 0.19 -0.55 8.37 8.09 1di8A1 LEU 166 HA 0.06 0.21 0.84 -0.75 4.35 4.71 1di8A1 LEU 166 HB2 0.13 0.02 -0.06 -0.04 1.64 1.69 1di8A1 LEU 166 HB3 0.07 -0.02 0.08 -0.04 1.64 1.72 1di8A1 LEU 166 HG 0.00 0.29 -0.10 -0.04 1.64 1.79 1di8A1 LEU 166 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 1di8A1 LEU 166 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1di8A1 TRP 167 H -0.02 0.02 0.02 -0.55 7.97 7.45 1di8A1 TRP 167 HA -0.09 0.23 0.45 -0.75 4.62 4.46 1di8A1 TRP 167 HB2 -0.82 -0.04 -0.00 -0.04 3.23 2.32 1di8A1 TRP 167 HB3 -0.51 -0.01 -0.03 -0.04 3.23 2.64 1di8A1 TRP 167 HD1 -0.05 -0.05 0.10 -0.04 7.22 7.18 1di8A1 TRP 167 HE1 -0.02 0.26 -0.16 -0.04 10.20 10.24 1di8A1 TRP 167 HE3 -0.06 -0.02 -0.05 -0.04 7.59 7.42 1di8A1 TRP 167 HZ2 -0.01 0.05 -0.06 -0.04 7.44 7.38 1di8A1 TRP 167 HZ3 0.04 0.00 -0.02 -0.04 7.13 7.11 1di8A1 TRP 167 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1di8A1 TYR 168 H 0.20 0.06 -0.41 -0.55 8.29 7.59 1di8A1 TYR 168 HA 0.36 0.24 0.82 -0.75 4.56 5.22 1di8A1 TYR 168 HB2 0.15 0.12 0.01 -0.04 3.06 3.29 1di8A1 TYR 168 HB3 0.18 -0.06 0.14 -0.04 2.98 3.21 1di8A1 TYR 168 HD2 0.11 0.07 -0.08 -0.04 7.15 7.20 1di8A1 TYR 168 HE2 0.08 0.01 -0.11 -0.04 6.85 6.79 1di8A1 ARG 169 H 0.22 0.40 -0.24 -0.55 8.46 8.29 1di8A1 ARG 169 HA 0.13 -0.01 0.54 -0.75 4.34 4.24 1di8A1 ARG 169 HB2 0.09 -0.03 0.10 -0.04 1.90 2.02 1di8A1 ARG 169 HB3 0.05 0.05 0.08 -0.04 1.80 1.94 1di8A1 ARG 169 HG2 -0.01 -0.00 -0.09 -0.04 1.67 1.53 1di8A1 ARG 169 HG3 0.01 -0.08 0.07 -0.04 1.67 1.63 1di8A1 ARG 169 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1di8A1 ARG 169 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1di8A1 ALA 170 H -0.07 0.05 0.21 -0.55 8.40 8.05 1di8A1 ALA 170 HA -1.82 0.22 0.43 -0.75 4.34 2.42 1di8A1 ALA 170 HB3 -0.23 -0.00 0.16 -0.04 1.41 1.30 1di8A1 PRO 171 HA -0.11 0.09 0.39 -0.51 4.44 4.31 1di8A1 PRO 171 HB2 0.13 0.03 0.08 -0.04 2.28 2.48 1di8A1 PRO 171 HB3 0.32 0.07 0.07 -0.04 2.02 2.44 1di8A1 PRO 171 HG2 -0.72 0.14 0.06 -0.04 2.03 1.47 1di8A1 PRO 171 HG3 -0.79 0.09 0.09 -0.04 2.03 1.38 1di8A1 PRO 171 HD2 -1.02 0.09 0.19 -0.04 3.68 2.91 1di8A1 PRO 171 HD3 -3.29 0.19 0.23 -0.04 3.65 0.74 1di8A1 GLU 172 H 0.00 0.19 -0.11 -0.55 8.60 8.13 1di8A1 GLU 172 HA 0.42 0.10 0.32 -0.75 4.29 4.38 1di8A1 GLU 172 HB2 0.31 -0.00 0.02 -0.04 2.09 2.38 1di8A1 GLU 172 HB3 0.43 0.09 0.08 -0.04 1.99 2.55 1di8A1 GLU 172 HG2 0.12 -0.00 -0.14 -0.04 2.34 2.28 1di8A1 GLU 172 HG3 0.18 -0.04 -0.06 -0.04 2.34 2.38 1di8A1 ILE 173 H 0.02 0.25 -0.44 -0.55 8.25 7.54 1di8A1 ILE 173 HA 0.16 0.18 0.53 -0.75 4.18 4.30 1di8A1 ILE 173 HB -0.00 0.14 0.08 -0.04 1.89 2.07 1di8A1 ILE 173 HG12 0.21 0.06 -0.00 -0.04 1.49 1.73 1di8A1 ILE 173 HG13 0.05 -0.15 -0.01 -0.04 1.21 1.07 1di8A1 ILE 173 HG23 0.07 0.02 -0.09 -0.04 0.93 0.90 1di8A1 ILE 173 HD13 -0.16 -0.03 0.06 -0.04 0.88 0.71 1di8A1 LEU 174 H 0.01 0.34 -0.08 -0.55 8.37 8.09 1di8A1 LEU 174 HA 0.02 0.04 0.44 -0.75 4.35 4.09 1di8A1 LEU 174 HB2 -0.02 0.11 0.10 -0.04 1.64 1.78 1di8A1 LEU 174 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1di8A1 LEU 174 HG -0.04 0.06 -0.08 -0.04 1.64 1.54 1di8A1 LEU 174 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 1di8A1 LEU 174 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1di8A1 LEU 175 H 0.11 0.34 -0.35 -0.55 8.37 7.92 1di8A1 LEU 175 HA 0.13 0.17 0.55 -0.75 4.35 4.45 1di8A1 LEU 175 HB2 0.14 -0.00 0.01 -0.04 1.64 1.75 1di8A1 LEU 175 HB3 0.11 -0.08 0.05 -0.04 1.64 1.67 1di8A1 LEU 175 HG 0.21 0.06 -0.09 -0.04 1.64 1.77 1di8A1 LEU 175 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 1di8A1 LEU 175 HD23 0.39 0.01 -0.14 -0.04 0.89 1.11 1di8A1 GLY 176 H 0.08 0.38 -0.62 -0.55 8.43 7.72 1di8A1 GLY 176 HA2 0.05 0.08 0.22 -0.51 4.01 3.85 1di8A1 GLY 176 HA3 0.05 0.01 0.48 -0.51 4.01 4.04 1di8A1 CYS 177 H 0.11 0.45 -0.01 -0.55 8.50 8.50 1di8A1 CYS 177 HA 0.08 0.01 0.47 -0.75 4.58 4.39 1di8A1 CYS 177 HB2 0.16 0.01 0.07 -0.04 2.97 3.17 1di8A1 CYS 177 HB3 0.17 0.00 -0.06 -0.04 2.97 3.04 1di8A1 LYS 178 H 0.02 0.10 0.21 -0.55 8.42 8.19 1di8A1 LYS 178 HA -0.20 0.23 0.79 -0.75 4.32 4.40 1di8A1 LYS 178 HB2 -0.33 -0.04 0.12 -0.04 1.87 1.57 1di8A1 LYS 178 HB3 -0.52 -0.00 0.08 -0.04 1.79 1.31 1di8A1 LYS 178 HG2 -0.11 0.02 0.00 -0.04 1.46 1.33 1di8A1 LYS 178 HG3 -0.06 0.13 0.04 -0.04 1.46 1.53 1di8A1 LYS 178 HD2 -0.07 -0.03 0.04 -0.04 1.69 1.59 1di8A1 LYS 178 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 1di8A1 LYS 178 HE2 -0.04 0.00 0.02 -0.04 2.99 2.92 1di8A1 LYS 178 HE3 -0.02 0.04 0.03 -0.04 2.99 3.01 1di8A1 TYR 179 H 0.09 0.04 -0.08 -0.55 8.29 7.80 1di8A1 TYR 179 HA -0.28 0.28 0.97 -0.75 4.56 4.77 1di8A1 TYR 179 HB2 -0.03 -0.04 0.19 -0.04 3.06 3.13 1di8A1 TYR 179 HB3 -0.06 0.05 0.09 -0.04 2.98 3.02 1di8A1 TYR 179 HD2 -0.05 -0.02 0.02 -0.04 7.15 7.07 1di8A1 TYR 179 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.79 1di8A1 TYR 180 H -0.84 0.25 -0.22 -0.55 8.29 6.93 1di8A1 TYR 180 HA 0.09 0.05 0.47 -0.75 4.56 4.41 1di8A1 TYR 180 HB2 0.06 -0.05 0.04 -0.04 3.06 3.06 1di8A1 TYR 180 HB3 0.06 0.01 -0.04 -0.04 2.98 2.96 1di8A1 TYR 180 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 1di8A1 TYR 180 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1di8A1 SER 181 H 0.19 0.04 0.14 -0.55 8.46 8.28 1di8A1 SER 181 HA 0.11 0.34 0.87 -0.75 4.49 5.06 1di8A1 SER 181 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 1di8A1 SER 181 HB3 0.08 0.17 -0.01 -0.04 3.93 4.12 1di8A1 THR 182 H -0.06 0.29 0.15 -0.55 8.28 8.11 1di8A1 THR 182 HA -0.24 0.05 0.40 -0.75 4.39 3.84 1di8A1 THR 182 HB -1.44 -0.02 0.09 -0.04 4.32 2.92 1di8A1 THR 182 HG23 -0.29 0.05 0.04 -0.04 1.22 0.98 1di8A1 ALA 183 H 0.00 0.08 -0.37 -0.55 8.40 7.57 1di8A1 ALA 183 HA 0.08 0.12 0.42 -0.75 4.34 4.21 1di8A1 ALA 183 HB3 0.06 0.05 0.09 -0.04 1.41 1.57 1di8A1 VAL 184 H 0.06 0.47 -0.32 -0.55 8.24 7.90 1di8A1 VAL 184 HA 0.11 0.11 0.52 -0.75 4.13 4.12 1di8A1 VAL 184 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1di8A1 VAL 184 HG13 0.02 0.01 0.06 -0.04 0.97 1.01 1di8A1 VAL 184 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.90 1di8A1 ASP 185 H 0.13 0.40 -0.14 -0.55 8.40 8.25 1di8A1 ASP 185 HA 0.15 -0.00 0.53 -0.75 4.63 4.55 1di8A1 ASP 185 HB2 0.36 0.24 0.19 -0.04 2.71 3.46 1di8A1 ASP 185 HB3 0.16 0.02 0.06 -0.04 2.70 2.90 1di8A1 ILE 186 H 0.18 0.23 -0.14 -0.55 8.25 7.97 1di8A1 ILE 186 HA 0.11 -0.00 0.41 -0.75 4.18 3.95 1di8A1 ILE 186 HB 0.15 0.15 0.16 -0.04 1.89 2.31 1di8A1 ILE 186 HG12 0.20 -0.06 0.06 -0.04 1.49 1.64 1di8A1 ILE 186 HG13 0.12 0.24 0.07 -0.04 1.21 1.60 1di8A1 ILE 186 HG23 0.08 0.10 -0.04 -0.04 0.93 1.02 1di8A1 ILE 186 HD13 0.11 -0.05 -0.09 -0.04 0.88 0.81 1di8A1 TRP 187 H 0.33 0.29 -0.22 -0.55 7.97 7.82 1di8A1 TRP 187 HA 0.07 0.29 0.45 -0.75 4.62 4.66 1di8A1 TRP 187 HB2 0.04 0.08 0.17 -0.04 3.23 3.48 1di8A1 TRP 187 HB3 0.07 0.02 0.21 -0.04 3.23 3.49 1di8A1 TRP 187 HD1 0.13 0.17 -0.50 -0.04 7.22 6.97 1di8A1 TRP 187 HE1 0.14 0.09 -0.29 -0.04 10.20 10.09 1di8A1 TRP 187 HE3 -0.03 0.12 -0.01 -0.04 7.59 7.63 1di8A1 TRP 187 HZ2 -0.17 0.00 -0.03 -0.04 7.44 7.20 1di8A1 TRP 187 HZ3 -0.22 0.16 -0.32 -0.04 7.13 6.71 1di8A1 TRP 187 HH2 -0.24 0.02 -0.03 -0.04 7.19 6.89 1di8A1 SER 188 H 0.36 0.36 -0.08 -0.55 8.46 8.55 1di8A1 SER 188 HA 0.39 0.10 0.43 -0.75 4.49 4.65 1di8A1 SER 188 HB2 0.14 -0.04 0.15 -0.04 3.95 4.16 1di8A1 SER 188 HB3 0.17 -0.02 0.02 -0.04 3.93 4.06 1di8A1 LEU 189 H 0.10 0.56 -0.23 -0.55 8.37 8.25 1di8A1 LEU 189 HA 0.03 -0.06 0.37 -0.75 4.35 3.94 1di8A1 LEU 189 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 1di8A1 LEU 189 HB3 0.04 0.16 0.08 -0.04 1.64 1.88 1di8A1 LEU 189 HG 0.01 0.00 -0.11 -0.04 1.64 1.50 1di8A1 LEU 189 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.83 1di8A1 LEU 189 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1di8A1 GLY 190 H 0.00 0.59 -0.27 -0.55 8.43 8.21 1di8A1 GLY 190 HA2 0.09 -0.05 0.39 -0.51 4.01 3.93 1di8A1 GLY 190 HA3 -0.12 0.15 0.27 -0.51 4.01 3.80 1di8A1 CYS 191 H -0.07 0.52 -0.19 -0.55 8.50 8.20 1di8A1 CYS 191 HA -0.13 0.03 0.41 -0.75 4.58 4.13 1di8A1 CYS 191 HB2 0.31 0.14 0.15 -0.04 2.97 3.53 1di8A1 CYS 191 HB3 0.13 -0.13 0.00 -0.04 2.97 2.93 1di8A1 ILE 192 H 0.14 0.50 -0.17 -0.55 8.25 8.17 1di8A1 ILE 192 HA 0.18 -0.02 0.41 -0.75 4.18 4.00 1di8A1 ILE 192 HB 0.06 0.12 0.10 -0.04 1.89 2.13 1di8A1 ILE 192 HG12 -0.22 -0.10 -0.06 -0.04 1.49 1.07 1di8A1 ILE 192 HG13 0.01 0.26 -0.03 -0.04 1.21 1.41 1di8A1 ILE 192 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 1di8A1 ILE 192 HD13 -0.17 -0.04 -0.29 -0.04 0.88 0.34 1di8A1 PHE 193 H 0.21 0.67 -0.15 -0.55 8.34 8.51 1di8A1 PHE 193 HA 0.04 -0.03 0.35 -0.75 4.62 4.23 1di8A1 PHE 193 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1di8A1 PHE 193 HB3 -0.05 0.24 0.19 -0.04 3.06 3.40 1di8A1 PHE 193 HD2 -0.04 -0.01 -0.00 -0.04 7.28 7.19 1di8A1 PHE 193 HE2 -0.16 0.00 -0.05 -0.04 7.38 7.12 1di8A1 PHE 193 HZ -0.70 -0.09 -0.04 -0.04 7.32 6.45 1di8A1 ALA 194 H -0.05 0.52 -0.16 -0.55 8.40 8.15 1di8A1 ALA 194 HA -0.38 0.00 0.39 -0.75 4.34 3.59 1di8A1 ALA 194 HB3 -0.25 0.04 0.06 -0.04 1.41 1.22 1di8A1 GLU 195 H -0.01 0.40 -0.28 -0.55 8.60 8.17 1di8A1 GLU 195 HA -0.06 0.22 0.40 -0.75 4.29 4.09 1di8A1 GLU 195 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 1di8A1 GLU 195 HB3 0.11 0.11 0.12 -0.04 1.99 2.29 1di8A1 GLU 195 HG2 0.08 0.02 -0.32 -0.04 2.34 2.08 1di8A1 GLU 195 HG3 0.04 -0.03 -0.41 -0.04 2.34 1.90 1di8A1 MET 196 H 0.08 0.53 -0.16 -0.55 8.47 8.38 1di8A1 MET 196 HA 0.06 -0.00 0.39 -0.75 4.52 4.21 1di8A1 MET 196 HB2 0.19 0.14 0.12 -0.04 2.15 2.55 1di8A1 MET 196 HB3 0.14 -0.06 -0.02 -0.04 2.03 2.05 1di8A1 MET 196 HG2 0.13 -0.07 -0.02 -0.04 2.63 2.63 1di8A1 MET 196 HG3 0.14 0.19 -0.02 -0.04 2.56 2.83 1di8A1 MET 196 HE3 0.20 0.01 -0.16 -0.04 2.10 2.11 1di8A1 VAL 197 H -0.02 0.35 -0.25 -0.55 8.24 7.77 1di8A1 VAL 197 HA 0.01 0.05 0.43 -0.75 4.13 3.86 1di8A1 VAL 197 HB -0.19 0.10 0.14 -0.04 2.12 2.13 1di8A1 VAL 197 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 1di8A1 VAL 197 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.83 1di8A1 THR 198 H -0.09 0.53 0.03 -0.55 8.28 8.20 1di8A1 THR 198 HA -0.07 0.15 0.73 -0.75 4.39 4.44 1di8A1 THR 198 HB -0.10 -0.02 0.11 -0.04 4.32 4.27 1di8A1 THR 198 HG23 -0.14 0.04 0.07 -0.04 1.22 1.14 1di8A1 ARG 199 H -0.04 0.43 -0.20 -0.55 8.46 8.10 1di8A1 ARG 199 HA -0.02 0.04 0.29 -0.75 4.34 3.89 1di8A1 ARG 199 HB2 -0.04 0.30 0.06 -0.04 1.90 2.18 1di8A1 ARG 199 HB3 -0.03 -0.10 0.23 -0.04 1.80 1.87 1di8A1 ARG 199 HG2 -0.03 -0.09 -0.01 -0.04 1.67 1.51 1di8A1 ARG 199 HG3 -0.03 0.08 -0.32 -0.04 1.67 1.36 1di8A1 ARG 199 HD2 -0.03 0.07 0.02 -0.04 3.22 3.23 1di8A1 ARG 199 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.04 1di8A1 ARG 200 H -0.07 0.21 -0.19 -0.55 8.46 7.86 1di8A1 ARG 200 HA -0.07 0.06 0.69 -0.75 4.34 4.26 1di8A1 ARG 200 HB2 -0.12 0.01 -0.09 -0.04 1.90 1.66 1di8A1 ARG 200 HB3 -0.14 0.03 -0.04 -0.04 1.80 1.61 1di8A1 ARG 200 HG2 -0.07 0.14 -0.45 -0.04 1.67 1.26 1di8A1 ARG 200 HG3 -0.09 -0.02 -0.08 -0.04 1.67 1.44 1di8A1 ARG 200 HD2 -0.09 -0.07 0.04 -0.04 3.22 3.06 1di8A1 ARG 200 HD3 -0.06 0.07 0.15 -0.04 3.22 3.34 1di8A1 ALA 201 H -0.15 0.09 0.05 -0.55 8.40 7.85 1di8A1 ALA 201 HA -0.08 -0.01 0.37 -0.75 4.34 3.87 1di8A1 ALA 201 HB3 -0.45 -0.01 -0.01 -0.04 1.41 0.90 1di8A1 LEU 202 H -0.24 0.07 0.13 -0.55 8.37 7.78 1di8A1 LEU 202 HA -0.46 0.18 0.42 -0.75 4.35 3.73 1di8A1 LEU 202 HB2 -0.41 0.02 0.12 -0.04 1.64 1.33 1di8A1 LEU 202 HB3 -0.60 -0.08 0.14 -0.04 1.64 1.06 1di8A1 LEU 202 HG -2.33 0.01 -0.19 -0.04 1.64 -0.90 1di8A1 LEU 202 HD13 -0.55 0.01 -0.01 -0.04 0.93 0.34 1di8A1 LEU 202 HD23 -0.52 -0.01 -0.05 -0.04 0.89 0.27 1di8A1 PHE 203 H -0.30 0.06 -0.11 -0.55 8.34 7.44 1di8A1 PHE 203 HA -0.22 0.26 0.75 -0.75 4.62 4.66 1di8A1 PHE 203 HB2 -0.04 0.09 0.21 -0.04 3.15 3.37 1di8A1 PHE 203 HB3 -0.06 -0.03 0.05 -0.04 3.06 2.98 1di8A1 PHE 203 HD2 -0.01 0.06 -0.12 -0.04 7.28 7.18 1di8A1 PHE 203 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.16 1di8A1 PHE 203 HZ -0.11 0.01 -0.04 -0.04 7.32 7.13 1di8A1 PRO 204 HA -2.32 0.03 0.58 -0.51 4.44 2.23 1di8A1 PRO 204 HB2 -0.95 0.01 0.10 -0.04 2.28 1.39 1di8A1 PRO 204 HB3 -1.68 -0.05 -0.01 -0.04 2.02 0.25 1di8A1 PRO 204 HG2 -0.36 -0.01 0.04 -0.04 2.03 1.66 1di8A1 PRO 204 HG3 -0.45 0.09 -0.02 -0.04 2.03 1.61 1di8A1 PRO 204 HD2 -0.26 0.17 -0.07 -0.04 3.68 3.48 1di8A1 PRO 204 HD3 -0.45 0.29 -0.57 -0.04 3.65 2.88 1di8A1 GLY 205 H -0.04 0.35 -0.00 -0.55 8.43 8.19 1di8A1 GLY 205 HA2 -0.01 0.12 0.41 -0.51 4.01 4.01 1di8A1 GLY 205 HA3 0.04 -0.01 0.13 -0.51 4.01 3.66 1di8A1 ASP 206 H 0.05 0.09 0.12 -0.55 8.40 8.11 1di8A1 ASP 206 HA 0.17 0.24 0.86 -0.75 4.63 5.14 1di8A1 ASP 206 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 1di8A1 ASP 206 HB3 0.10 0.07 0.01 -0.04 2.70 2.84 1di8A1 SER 207 H 0.02 0.09 0.05 -0.55 8.46 8.07 1di8A1 SER 207 HA 0.00 0.27 0.58 -0.75 4.49 4.59 1di8A1 SER 207 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 1di8A1 SER 207 HB3 -0.01 0.19 -0.12 -0.04 3.93 3.95 1di8A1 GLU 208 H -0.03 0.26 0.15 -0.55 8.60 8.43 1di8A1 GLU 208 HA -0.04 0.12 0.38 -0.75 4.29 3.99 1di8A1 GLU 208 HB2 -0.04 -0.03 0.16 -0.04 2.09 2.14 1di8A1 GLU 208 HB3 -0.05 0.13 0.05 -0.04 1.99 2.08 1di8A1 GLU 208 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1di8A1 GLU 208 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.35 1di8A1 ILE 209 H -0.12 0.09 -0.10 -0.55 8.25 7.57 1di8A1 ILE 209 HA -0.38 0.19 0.52 -0.75 4.18 3.75 1di8A1 ILE 209 HB -0.18 0.04 0.09 -0.04 1.89 1.80 1di8A1 ILE 209 HG12 -0.30 0.04 -0.00 -0.04 1.49 1.19 1di8A1 ILE 209 HG13 -1.23 -0.02 -0.02 -0.04 1.21 -0.10 1di8A1 ILE 209 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.60 1di8A1 ILE 209 HD13 -0.25 0.02 0.04 -0.04 0.88 0.65 1di8A1 ASP 210 H -0.14 0.01 -0.25 -0.55 8.40 7.47 1di8A1 ASP 210 HA -0.11 0.13 0.39 -0.75 4.63 4.29 1di8A1 ASP 210 HB2 -0.04 0.05 0.08 -0.04 2.71 2.76 1di8A1 ASP 210 HB3 -0.03 -0.22 0.16 -0.04 2.70 2.56 1di8A1 GLN 211 H -0.09 0.64 -0.17 -0.55 8.47 8.30 1di8A1 GLN 211 HA -0.04 -0.00 0.37 -0.75 4.36 3.93 1di8A1 GLN 211 HB2 0.02 -0.06 -0.01 -0.04 2.15 2.07 1di8A1 GLN 211 HB3 -0.07 0.14 0.14 -0.04 2.02 2.19 1di8A1 GLN 211 HG2 0.04 0.07 -0.04 -0.04 2.40 2.43 1di8A1 GLN 211 HG3 -0.03 0.02 -0.19 -0.04 2.39 2.15 1di8A1 GLN 211 HE21 0.20 0.31 0.22 -0.04 6.97 7.66 1di8A1 GLN 211 HE22 0.12 0.00 0.01 -0.04 7.69 7.78 1di8A1 LEU 212 H -0.24 0.48 -0.13 -0.55 8.37 7.93 1di8A1 LEU 212 HA -0.37 0.04 0.39 -0.75 4.35 3.64 1di8A1 LEU 212 HB2 -0.31 0.15 0.18 -0.04 1.64 1.62 1di8A1 LEU 212 HB3 -0.57 0.05 0.13 -0.04 1.64 1.21 1di8A1 LEU 212 HG -1.41 -0.03 -0.04 -0.04 1.64 0.12 1di8A1 LEU 212 HD13 -0.13 -0.01 -0.00 -0.04 0.93 0.75 1di8A1 LEU 212 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 1di8A1 PHE 213 H -0.25 0.55 -0.18 -0.55 8.34 7.91 1di8A1 PHE 213 HA -0.36 0.03 0.43 -0.75 4.62 3.97 1di8A1 PHE 213 HB2 -0.14 0.05 0.12 -0.04 3.15 3.14 1di8A1 PHE 213 HB3 -0.28 -0.03 0.00 -0.04 3.06 2.72 1di8A1 PHE 213 HD2 -0.09 -0.05 -0.11 -0.04 7.28 6.99 1di8A1 PHE 213 HE2 -0.19 -0.01 -0.01 -0.04 7.38 7.14 1di8A1 PHE 213 HZ 0.28 0.00 0.01 -0.04 7.32 7.57 1di8A1 ARG 214 H -0.13 0.46 -0.29 -0.55 8.46 7.94 1di8A1 ARG 214 HA -0.17 0.03 0.45 -0.75 4.34 3.89 1di8A1 ARG 214 HB2 -0.07 0.12 0.11 -0.04 1.90 2.02 1di8A1 ARG 214 HB3 0.06 0.01 -0.04 -0.04 1.80 1.79 1di8A1 ARG 214 HG2 -0.08 -0.01 -0.04 -0.04 1.67 1.50 1di8A1 ARG 214 HG3 -0.07 0.08 0.00 -0.04 1.67 1.64 1di8A1 ARG 214 HD2 -0.06 -0.11 -0.36 -0.04 3.22 2.65 1di8A1 ARG 214 HD3 -0.10 -0.02 -0.40 -0.04 3.22 2.67 1di8A1 ILE 215 H -0.28 0.46 -0.18 -0.55 8.25 7.70 1di8A1 ILE 215 HA -1.01 0.03 0.41 -0.75 4.18 2.86 1di8A1 ILE 215 HB -0.19 0.15 0.20 -0.04 1.89 2.00 1di8A1 ILE 215 HG12 -1.08 -0.03 0.01 -0.04 1.49 0.34 1di8A1 ILE 215 HG13 -0.47 0.13 0.07 -0.04 1.21 0.90 1di8A1 ILE 215 HG23 0.17 -0.02 -0.10 -0.04 0.93 0.94 1di8A1 ILE 215 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.67 1di8A1 PHE 216 H -0.01 0.56 -0.07 -0.55 8.34 8.28 1di8A1 PHE 216 HA 0.23 0.16 0.12 -0.75 4.62 4.37 1di8A1 PHE 216 HB2 0.03 0.04 0.09 -0.04 3.15 3.27 1di8A1 PHE 216 HB3 0.46 -0.09 -0.12 -0.04 3.06 3.27 1di8A1 PHE 216 HD2 0.23 -0.03 -0.07 -0.04 7.28 7.36 1di8A1 PHE 216 HE2 -0.26 -0.04 -0.01 -0.04 7.38 7.03 1di8A1 PHE 216 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.25 1di8A1 ARG 217 H -0.34 0.58 -0.30 -0.55 8.46 7.84 1di8A1 ARG 217 HA -0.47 -0.04 0.35 -0.75 4.34 3.42 1di8A1 ARG 217 HB2 -0.44 0.12 0.14 -0.04 1.90 1.67 1di8A1 ARG 217 HB3 -0.40 -0.05 0.00 -0.04 1.80 1.32 1di8A1 ARG 217 HG2 -2.32 -0.08 0.01 -0.04 1.67 -0.76 1di8A1 ARG 217 HG3 -2.01 0.12 0.03 -0.04 1.67 -0.23 1di8A1 ARG 217 HD2 -0.37 -0.01 -0.01 -0.04 3.22 2.79 1di8A1 ARG 217 HD3 -0.46 -0.07 -0.02 -0.04 3.22 2.62 1di8A1 THR 218 H 0.01 0.35 -0.41 -0.55 8.28 7.68 1di8A1 THR 218 HA -0.01 0.09 0.76 -0.75 4.39 4.47 1di8A1 THR 218 HB 0.32 0.05 0.15 -0.04 4.32 4.80 1di8A1 THR 218 HG23 -0.08 -0.03 -0.10 -0.04 1.22 0.97 1di8A1 LEU 219 H 0.15 0.66 0.14 -0.55 8.37 8.78 1di8A1 LEU 219 HA 0.11 0.06 0.74 -0.75 4.35 4.50 1di8A1 LEU 219 HB2 0.19 0.09 0.02 -0.04 1.64 1.91 1di8A1 LEU 219 HB3 0.07 -0.07 0.14 -0.04 1.64 1.74 1di8A1 LEU 219 HG 0.17 0.02 0.04 -0.04 1.64 1.83 1di8A1 LEU 219 HD13 -0.00 0.00 0.01 -0.04 0.93 0.91 1di8A1 LEU 219 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1di8A1 GLY 220 H 0.21 0.35 -0.40 -0.55 8.43 8.04 1di8A1 GLY 220 HA2 0.22 0.08 -0.22 -0.51 4.01 3.59 1di8A1 GLY 220 HA3 0.20 -0.03 0.40 -0.51 4.01 4.07 1di8A1 THR 221 H 0.15 0.46 0.19 -0.55 8.28 8.54 1di8A1 THR 221 HA -0.55 0.04 0.50 -0.75 4.39 3.63 1di8A1 THR 221 HB -0.04 -0.07 0.21 -0.04 4.32 4.37 1di8A1 THR 221 HG23 -0.23 0.06 -0.07 -0.04 1.22 0.94 1di8A1 PRO 222 HA -0.19 0.01 0.44 -0.51 4.44 4.20 1di8A1 PRO 222 HB2 -0.11 -0.03 -0.03 -0.04 2.28 2.07 1di8A1 PRO 222 HB3 -1.18 0.05 0.06 -0.04 2.02 0.91 1di8A1 PRO 222 HG2 -0.31 -0.01 0.01 -0.04 2.03 1.68 1di8A1 PRO 222 HG3 -0.30 0.01 0.02 -0.04 2.03 1.72 1di8A1 PRO 222 HD2 -1.59 0.04 0.22 -0.04 3.68 2.31 1di8A1 PRO 222 HD3 -0.95 0.25 0.22 -0.04 3.65 3.13 1di8A1 ASP 223 H -0.02 0.07 0.21 -0.55 8.40 8.11 1di8A1 ASP 223 HA -0.12 0.24 0.66 -0.75 4.63 4.66 1di8A1 ASP 223 HB2 -0.03 -0.14 0.17 -0.04 2.71 2.67 1di8A1 ASP 223 HB3 -0.03 0.24 -0.06 -0.04 2.70 2.81 1di8A1 GLU 224 H -0.07 0.23 0.12 -0.55 8.60 8.33 1di8A1 GLU 224 HA -0.06 0.14 0.24 -0.75 4.29 3.85 1di8A1 GLU 224 HB2 -0.04 0.04 0.08 -0.04 2.09 2.12 1di8A1 GLU 224 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 1di8A1 GLU 224 HG2 -0.13 0.01 0.06 -0.04 2.34 2.24 1di8A1 GLU 224 HG3 -0.08 0.09 0.04 -0.04 2.34 2.35 1di8A1 VAL 225 H 0.01 0.01 -0.39 -0.55 8.24 7.32 1di8A1 VAL 225 HA 0.03 0.14 0.49 -0.75 4.13 4.04 1di8A1 VAL 225 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 1di8A1 VAL 225 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 1di8A1 VAL 225 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 1di8A1 VAL 226 H 0.07 0.01 -0.06 -0.55 8.24 7.72 1di8A1 VAL 226 HA 0.09 0.18 0.62 -0.75 4.13 4.26 1di8A1 VAL 226 HB 0.20 0.00 0.10 -0.04 2.12 2.39 1di8A1 VAL 226 HG13 0.11 0.01 0.01 -0.04 0.97 1.06 1di8A1 VAL 226 HG23 0.13 0.02 0.04 -0.04 0.95 1.10 1di8A1 TRP 227 H 0.18 0.33 -0.30 -0.55 7.97 7.63 1di8A1 TRP 227 HA 0.03 0.16 0.71 -0.75 4.62 4.76 1di8A1 TRP 227 HB2 0.04 -0.02 -0.25 -0.04 3.23 2.96 1di8A1 TRP 227 HB3 -0.08 -0.01 0.04 -0.04 3.23 3.14 1di8A1 TRP 227 HD1 0.02 0.18 -0.30 -0.04 7.22 7.08 1di8A1 TRP 227 HE1 0.04 0.00 -0.09 -0.04 10.20 10.11 1di8A1 TRP 227 HE3 -0.15 -0.00 -0.10 -0.04 7.59 7.30 1di8A1 TRP 227 HZ2 0.06 -0.05 -0.03 -0.04 7.44 7.37 1di8A1 TRP 227 HZ3 0.14 0.02 -0.09 -0.04 7.13 7.16 1di8A1 TRP 227 HH2 0.06 -0.12 -0.21 -0.04 7.19 6.88 1di8A1 PRO 228 HA 0.01 -0.03 0.53 -0.51 4.44 4.44 1di8A1 PRO 228 HB2 0.10 -0.01 0.09 -0.04 2.28 2.42 1di8A1 PRO 228 HB3 0.04 0.01 0.09 -0.04 2.02 2.13 1di8A1 PRO 228 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1di8A1 PRO 228 HG3 0.07 0.23 0.08 -0.04 2.03 2.36 1di8A1 PRO 228 HD2 0.21 0.04 0.09 -0.04 3.68 3.97 1di8A1 PRO 228 HD3 0.15 0.22 -0.29 -0.04 3.65 3.69 1di8A1 GLY 229 H -0.10 0.08 0.20 -0.55 8.43 8.06 1di8A1 GLY 229 HA2 -0.12 0.01 0.32 -0.51 4.01 3.71 1di8A1 GLY 229 HA3 -0.08 0.23 0.67 -0.51 4.01 4.32 1di8A1 VAL 230 H -0.50 0.52 -0.22 -0.55 8.24 7.50 1di8A1 VAL 230 HA -1.04 0.08 0.25 -0.75 4.13 2.66 1di8A1 VAL 230 HB -1.25 0.09 -0.03 -0.04 2.12 0.90 1di8A1 VAL 230 HG13 -0.46 -0.00 -0.29 -0.04 0.97 0.18 1di8A1 VAL 230 HG23 -0.89 0.00 -0.14 -0.04 0.95 -0.12 1di8A1 THR 231 H -0.47 0.02 -0.23 -0.55 8.28 7.05 1di8A1 THR 231 HA -1.48 0.14 0.33 -0.75 4.39 2.63 1di8A1 THR 231 HB -0.19 0.07 0.08 -0.04 4.32 4.23 1di8A1 THR 231 HG23 -0.41 -0.01 -0.02 -0.04 1.22 0.74 1di8A1 SER 232 H -0.28 0.35 -0.69 -0.55 8.46 7.30 1di8A1 SER 232 HA -0.06 0.21 0.81 -0.75 4.49 4.70 1di8A1 SER 232 HB2 -0.11 0.09 0.04 -0.04 3.95 3.93 1di8A1 SER 232 HB3 -0.06 -0.02 0.13 -0.04 3.93 3.94 1di8A1 MET 233 H -0.18 0.35 -0.17 -0.55 8.47 7.92 1di8A1 MET 233 HA -0.04 0.04 0.48 -0.75 4.52 4.25 1di8A1 MET 233 HB2 -0.03 0.02 0.13 -0.04 2.15 2.24 1di8A1 MET 233 HB3 0.01 0.12 0.03 -0.04 2.03 2.15 1di8A1 MET 233 HG2 -0.40 0.03 0.07 -0.04 2.63 2.29 1di8A1 MET 233 HG3 -0.41 -0.07 0.02 -0.04 2.56 2.06 1di8A1 MET 233 HE3 0.14 -0.04 -0.04 -0.04 2.10 2.12 1di8A1 PRO 234 HA 0.02 0.04 0.40 -0.51 4.44 4.39 1di8A1 PRO 234 HB2 0.03 0.02 0.15 -0.04 2.28 2.45 1di8A1 PRO 234 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1di8A1 PRO 234 HG2 0.03 0.15 0.07 -0.04 2.03 2.24 1di8A1 PRO 234 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 1di8A1 PRO 234 HD2 0.04 0.08 -0.02 -0.04 3.68 3.74 1di8A1 PRO 234 HD3 0.02 0.09 0.21 -0.04 3.65 3.93 1di8A1 ASP 235 H 0.07 0.66 -0.12 -0.55 8.40 8.46 1di8A1 ASP 235 HA 0.03 0.20 0.86 -0.75 4.63 4.97 1di8A1 ASP 235 HB2 0.10 -0.03 -0.13 -0.04 2.71 2.61 1di8A1 ASP 235 HB3 0.08 -0.07 0.11 -0.04 2.70 2.78 1di8A1 TYR 236 H 0.14 0.45 -0.36 -0.55 8.29 7.97 1di8A1 TYR 236 HA 0.19 0.01 0.55 -0.75 4.56 4.54 1di8A1 TYR 236 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 1di8A1 TYR 236 HB3 -0.07 0.15 0.01 -0.04 2.98 3.03 1di8A1 TYR 236 HD2 0.08 0.06 -0.14 -0.04 7.15 7.10 1di8A1 TYR 236 HE2 0.04 -0.00 -0.12 -0.04 6.85 6.73 1di8A1 LYS 237 H -2.04 0.17 0.17 -0.55 8.42 6.16 1di8A1 LYS 237 HA -0.49 0.30 0.96 -0.75 4.32 4.34 1di8A1 LYS 237 HB2 -1.30 -0.05 0.08 -0.04 1.87 0.55 1di8A1 LYS 237 HB3 -0.46 -0.09 0.03 -0.04 1.79 1.23 1di8A1 LYS 237 HG2 -0.47 0.16 -0.26 -0.04 1.46 0.86 1di8A1 LYS 237 HG3 -0.26 -0.05 -0.06 -0.04 1.46 1.05 1di8A1 LYS 237 HD2 -0.18 -0.08 -0.03 -0.04 1.69 1.36 1di8A1 LYS 237 HD3 -0.22 0.23 -0.17 -0.04 1.68 1.49 1di8A1 LYS 237 HE2 -0.07 0.10 -0.14 -0.04 2.99 2.84 1di8A1 LYS 237 HE3 -0.07 -0.09 -0.05 -0.04 2.99 2.74 1di8A1 PRO 238 HA -0.10 0.09 0.43 -0.51 4.44 4.35 1di8A1 PRO 238 HB2 -0.09 0.01 0.01 -0.04 2.28 2.17 1di8A1 PRO 238 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1di8A1 PRO 238 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 1di8A1 PRO 238 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1di8A1 PRO 238 HD2 -0.18 0.06 0.20 -0.04 3.68 3.71 1di8A1 PRO 238 HD3 -0.19 0.30 0.19 -0.04 3.65 3.92 1di8A1 SER 239 H -0.31 0.01 -0.53 -0.55 8.46 7.09 1di8A1 SER 239 HA -0.09 0.16 0.53 -0.75 4.49 4.34 1di8A1 SER 239 HB2 -0.05 -0.00 0.08 -0.04 3.95 3.93 1di8A1 SER 239 HB3 -0.09 -0.03 0.01 -0.04 3.93 3.79 1di8A1 PHE 240 H -0.28 0.41 -0.35 -0.55 8.34 7.57 1di8A1 PHE 240 HA 0.02 -0.02 0.41 -0.75 4.62 4.27 1di8A1 PHE 240 HB2 -0.08 0.03 0.08 -0.04 3.15 3.14 1di8A1 PHE 240 HB3 0.14 0.08 0.02 -0.04 3.06 3.26 1di8A1 PHE 240 HD2 0.14 0.02 0.03 -0.04 7.28 7.43 1di8A1 PHE 240 HE2 0.13 -0.01 0.04 -0.04 7.38 7.49 1di8A1 PHE 240 HZ 0.04 0.18 0.07 -0.04 7.32 7.58 1di8A1 PRO 241 HA -0.40 0.06 0.41 -0.51 4.44 4.01 1di8A1 PRO 241 HB2 -2.55 -0.02 -0.07 -0.04 2.28 -0.39 1di8A1 PRO 241 HB3 -0.97 0.00 0.06 -0.04 2.02 1.07 1di8A1 PRO 241 HG2 -0.71 -0.01 0.06 -0.04 2.03 1.32 1di8A1 PRO 241 HG3 -0.35 0.07 0.08 -0.04 2.03 1.78 1di8A1 PRO 241 HD2 -0.73 0.05 0.18 -0.04 3.68 3.14 1di8A1 PRO 241 HD3 -0.06 0.11 0.24 -0.04 3.65 3.89 1di8A1 LYS 242 H -0.43 0.12 0.09 -0.55 8.42 7.65 1di8A1 LYS 242 HA -0.16 0.20 0.91 -0.75 4.32 4.52 1di8A1 LYS 242 HB2 -0.16 -0.05 0.16 -0.04 1.87 1.79 1di8A1 LYS 242 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.68 1di8A1 LYS 242 HG2 -0.06 -0.07 -0.01 -0.04 1.46 1.29 1di8A1 LYS 242 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 1di8A1 LYS 242 HD2 -0.09 0.16 -0.58 -0.04 1.69 1.13 1di8A1 LYS 242 HD3 -0.09 -0.00 -0.11 -0.04 1.68 1.44 1di8A1 LYS 242 HE2 -0.01 -0.11 -0.03 -0.04 2.99 2.81 1di8A1 LYS 242 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1di8A1 TRP 243 H 0.13 0.19 0.07 -0.55 7.97 7.82 1di8A1 TRP 243 HA -0.00 0.12 0.79 -0.75 4.62 4.77 1di8A1 TRP 243 HB2 0.04 -0.01 -0.14 -0.04 3.23 3.08 1di8A1 TRP 243 HB3 0.03 0.22 -0.02 -0.04 3.23 3.42 1di8A1 TRP 243 HD1 -0.01 0.01 0.01 -0.04 7.22 7.20 1di8A1 TRP 243 HE1 -0.04 -0.02 -0.04 -0.04 10.20 10.05 1di8A1 TRP 243 HE3 0.07 0.00 -0.17 -0.04 7.59 7.45 1di8A1 TRP 243 HZ2 -0.16 -0.03 -0.03 -0.04 7.44 7.18 1di8A1 TRP 243 HZ3 -0.58 -0.02 -0.01 -0.04 7.13 6.48 1di8A1 TRP 243 HH2 -1.25 -0.04 0.00 -0.04 7.19 5.86 1di8A1 ALA 244 H 0.23 0.12 0.14 -0.55 8.40 8.34 1di8A1 ALA 244 HA 0.11 0.09 0.68 -0.75 4.34 4.47 1di8A1 ALA 244 HB3 0.09 0.00 0.05 -0.04 1.41 1.51 1di8A1 ARG 245 H 0.11 0.03 0.09 -0.55 8.46 8.14 1di8A1 ARG 245 HA 0.12 0.15 0.06 -0.75 4.34 3.92 1di8A1 ARG 245 HB2 0.15 0.08 0.00 -0.04 1.90 2.09 1di8A1 ARG 245 HB3 0.11 -0.15 0.05 -0.04 1.80 1.77 1di8A1 ARG 245 HG2 0.11 0.22 -0.08 -0.04 1.67 1.88 1di8A1 ARG 245 HG3 0.15 0.07 0.08 -0.04 1.67 1.93 1di8A1 ARG 245 HD2 0.17 -0.00 0.04 -0.04 3.22 3.39 1di8A1 ARG 245 HD3 0.13 -0.12 -0.03 -0.04 3.22 3.16 1di8A1 GLN 246 H 0.04 0.69 0.26 -0.55 8.47 8.91 1di8A1 GLN 246 HA 0.02 0.07 0.75 -0.75 4.36 4.46 1di8A1 GLN 246 HB2 -0.06 0.09 0.11 -0.04 2.15 2.24 1di8A1 GLN 246 HB3 -0.04 -0.12 0.13 -0.04 2.02 1.94 1di8A1 GLN 246 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.27 1di8A1 GLN 246 HG3 0.01 0.25 0.13 -0.04 2.39 2.74 1di8A1 GLN 246 HE21 -0.06 -0.08 -0.01 -0.04 6.97 6.77 1di8A1 GLN 246 HE22 -0.03 0.11 0.06 -0.04 7.69 7.79 1di8A1 ASP 247 H -0.00 0.12 0.16 -0.55 8.40 8.12 1di8A1 ASP 247 HA 0.07 0.12 0.56 -0.75 4.63 4.63 1di8A1 ASP 247 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1di8A1 ASP 247 HB3 0.03 -0.08 0.08 -0.04 2.70 2.69 1di8A1 PHE 248 H 0.22 0.20 0.18 -0.55 8.34 8.39 1di8A1 PHE 248 HA -0.07 0.13 0.40 -0.75 4.62 4.33 1di8A1 PHE 248 HB2 -0.05 -0.01 0.14 -0.04 3.15 3.19 1di8A1 PHE 248 HB3 -0.08 0.03 -0.07 -0.04 3.06 2.90 1di8A1 PHE 248 HD2 -0.10 -0.00 0.01 -0.04 7.28 7.15 1di8A1 PHE 248 HE2 -0.15 0.03 -0.06 -0.04 7.38 7.16 1di8A1 PHE 248 HZ -0.17 0.05 -0.15 -0.04 7.32 7.01 1di8A1 SER 249 H 0.07 0.02 -0.26 -0.55 8.46 7.74 1di8A1 SER 249 HA 0.02 0.18 0.27 -0.75 4.49 4.21 1di8A1 SER 249 HB2 0.00 0.08 0.01 -0.04 3.95 3.99 1di8A1 SER 249 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 1di8A1 LYS 250 H -0.03 0.18 -0.54 -0.55 8.42 7.48 1di8A1 LYS 250 HA -0.05 0.11 0.52 -0.75 4.32 4.14 1di8A1 LYS 250 HB2 -0.04 -0.13 0.05 -0.04 1.87 1.71 1di8A1 LYS 250 HB3 -0.07 0.17 0.09 -0.04 1.79 1.94 1di8A1 LYS 250 HG2 -0.07 0.07 -0.05 -0.04 1.46 1.36 1di8A1 LYS 250 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1di8A1 LYS 250 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.56 1di8A1 LYS 250 HD3 -0.07 0.05 -0.07 -0.04 1.68 1.56 1di8A1 LYS 250 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.88 1di8A1 LYS 250 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1di8A1 VAL 251 H -0.17 0.13 -0.10 -0.55 8.24 7.56 1di8A1 VAL 251 HA -0.21 0.07 0.43 -0.75 4.13 3.67 1di8A1 VAL 251 HB -0.56 -0.03 0.10 -0.04 2.12 1.59 1di8A1 VAL 251 HG13 -0.44 -0.00 -0.10 -0.04 0.97 0.38 1di8A1 VAL 251 HG23 -0.37 0.05 -0.07 -0.04 0.95 0.52 1di8A1 VAL 252 H -0.11 0.49 -0.21 -0.55 8.24 7.86 1di8A1 VAL 252 HA -0.14 0.22 0.78 -0.75 4.13 4.23 1di8A1 VAL 252 HB -0.17 -0.09 0.08 -0.04 2.12 1.90 1di8A1 VAL 252 HG13 -0.23 -0.01 -0.17 -0.04 0.97 0.53 1di8A1 VAL 252 HG23 0.02 -0.01 0.02 -0.04 0.95 0.93 1di8A1 PRO 253 HA -0.04 0.13 0.43 -0.51 4.44 4.46 1di8A1 PRO 253 HB2 -0.05 0.01 0.08 -0.04 2.28 2.27 1di8A1 PRO 253 HB3 -0.04 -0.07 0.07 -0.04 2.02 1.94 1di8A1 PRO 253 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.95 1di8A1 PRO 253 HG3 -0.06 0.11 0.11 -0.04 2.03 2.15 1di8A1 PRO 253 HD2 -0.09 0.09 -0.01 -0.04 3.68 3.62 1di8A1 PRO 253 HD3 -0.10 0.21 -0.81 -0.04 3.65 2.90 1di8A1 PRO 254 HA -0.02 0.06 0.47 -0.51 4.44 4.44 1di8A1 PRO 254 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1di8A1 PRO 254 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 1di8A1 PRO 254 HG2 -0.06 -0.03 -0.16 -0.04 2.03 1.74 1di8A1 PRO 254 HG3 -0.05 0.17 -0.04 -0.04 2.03 2.07 1di8A1 PRO 254 HD2 -0.07 0.05 -0.23 -0.04 3.68 3.38 1di8A1 PRO 254 HD3 -0.05 0.11 0.05 -0.04 3.65 3.72 1di8A1 LEU 255 H -0.06 0.40 -0.38 -0.55 8.37 7.78 1di8A1 LEU 255 HA -0.01 -0.01 0.56 -0.75 4.35 4.13 1di8A1 LEU 255 HB2 -0.16 0.02 0.02 -0.04 1.64 1.48 1di8A1 LEU 255 HB3 -0.11 0.09 0.03 -0.04 1.64 1.61 1di8A1 LEU 255 HG -0.15 -0.11 -0.08 -0.04 1.64 1.26 1di8A1 LEU 255 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1di8A1 LEU 255 HD23 -0.48 0.01 -0.21 -0.04 0.89 0.17 1di8A1 ASP 256 H 0.06 0.05 0.20 -0.55 8.40 8.16 1di8A1 ASP 256 HA 0.01 0.22 0.47 -0.75 4.63 4.59 1di8A1 ASP 256 HB2 0.04 -0.09 0.21 -0.04 2.71 2.83 1di8A1 ASP 256 HB3 0.05 0.15 0.17 -0.04 2.70 3.03 1di8A1 GLU 257 H 0.01 0.19 0.17 -0.55 8.60 8.42 1di8A1 GLU 257 HA -0.03 0.15 0.38 -0.75 4.29 4.03 1di8A1 GLU 257 HB2 0.00 0.06 0.14 -0.04 2.09 2.26 1di8A1 GLU 257 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 1di8A1 GLU 257 HG2 -0.00 0.04 0.01 -0.04 2.34 2.34 1di8A1 GLU 257 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1di8A1 ASP 258 H 0.06 0.11 -0.13 -0.55 8.40 7.89 1di8A1 ASP 258 HA 0.12 0.12 0.46 -0.75 4.63 4.58 1di8A1 ASP 258 HB2 0.22 -0.01 0.04 -0.04 2.71 2.92 1di8A1 ASP 258 HB3 0.31 -0.01 -0.10 -0.04 2.70 2.85 1di8A1 GLY 259 H -0.03 0.07 -0.33 -0.55 8.43 7.60 1di8A1 GLY 259 HA2 -1.13 0.06 0.38 -0.51 4.01 2.81 1di8A1 GLY 259 HA3 -0.44 0.08 0.24 -0.51 4.01 3.38 1di8A1 ARG 260 H -0.14 0.54 -0.18 -0.55 8.46 8.12 1di8A1 ARG 260 HA -0.24 0.06 0.35 -0.75 4.34 3.75 1di8A1 ARG 260 HB2 -0.11 0.01 0.03 -0.04 1.90 1.79 1di8A1 ARG 260 HB3 -0.18 -0.07 -0.07 -0.04 1.80 1.44 1di8A1 ARG 260 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.55 1di8A1 ARG 260 HG3 -0.08 0.18 -0.16 -0.04 1.67 1.56 1di8A1 ARG 260 HD2 -0.02 -0.14 -0.16 -0.04 3.22 2.85 1di8A1 ARG 260 HD3 0.03 -0.17 -0.22 -0.04 3.22 2.81 1di8A1 SER 261 H -0.13 0.47 -0.28 -0.55 8.46 7.98 1di8A1 SER 261 HA -0.19 0.04 0.44 -0.75 4.49 4.02 1di8A1 SER 261 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1di8A1 SER 261 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 1di8A1 LEU 262 H -0.31 0.43 -0.23 -0.55 8.37 7.71 1di8A1 LEU 262 HA -0.36 0.02 0.42 -0.75 4.35 3.68 1di8A1 LEU 262 HB2 -1.29 -0.06 0.11 -0.04 1.64 0.36 1di8A1 LEU 262 HB3 -0.52 0.15 0.18 -0.04 1.64 1.40 1di8A1 LEU 262 HG -0.18 0.01 -0.32 -0.04 1.64 1.11 1di8A1 LEU 262 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 1di8A1 LEU 262 HD23 -0.36 -0.01 -0.06 -0.04 0.89 0.42 1di8A1 LEU 263 H -0.22 0.58 -0.09 -0.55 8.37 8.08 1di8A1 LEU 263 HA -0.02 0.01 0.37 -0.75 4.35 3.94 1di8A1 LEU 263 HB2 -0.18 0.02 0.07 -0.04 1.64 1.51 1di8A1 LEU 263 HB3 -0.28 0.07 0.13 -0.04 1.64 1.51 1di8A1 LEU 263 HG 0.09 -0.00 -0.26 -0.04 1.64 1.43 1di8A1 LEU 263 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 1di8A1 LEU 263 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1di8A1 SER 264 H -0.56 0.59 -0.17 -0.55 8.46 7.77 1di8A1 SER 264 HA -0.46 0.04 0.32 -0.75 4.49 3.64 1di8A1 SER 264 HB2 -0.45 -0.04 0.04 -0.04 3.95 3.46 1di8A1 SER 264 HB3 -1.11 0.01 0.11 -0.04 3.93 2.90 1di8A1 GLN 265 H -0.26 0.40 -0.39 -0.55 8.47 7.68 1di8A1 GLN 265 HA -0.49 0.06 0.51 -0.75 4.36 3.69 1di8A1 GLN 265 HB2 -0.07 0.15 0.15 -0.04 2.15 2.34 1di8A1 GLN 265 HB3 0.04 -0.11 0.12 -0.04 2.02 2.02 1di8A1 GLN 265 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 1di8A1 GLN 265 HG3 -0.05 0.24 0.09 -0.04 2.39 2.63 1di8A1 GLN 265 HE21 0.09 -0.04 -0.01 -0.04 6.97 6.98 1di8A1 GLN 265 HE22 0.12 0.01 0.01 -0.04 7.69 7.79 1di8A1 MET 266 H -0.16 0.44 -0.27 -0.55 8.47 7.94 1di8A1 MET 266 HA 0.01 0.01 0.59 -0.75 4.52 4.38 1di8A1 MET 266 HB2 -0.07 0.15 0.14 -0.04 2.15 2.32 1di8A1 MET 266 HB3 -0.03 0.00 0.05 -0.04 2.03 2.01 1di8A1 MET 266 HG2 0.01 -0.07 -0.05 -0.04 2.63 2.48 1di8A1 MET 266 HG3 -0.05 0.24 -0.01 -0.04 2.56 2.70 1di8A1 MET 266 HE3 0.02 0.00 -0.12 -0.04 2.10 1.96 1di8A1 LEU 267 H -0.21 0.30 -0.32 -0.55 8.37 7.61 1di8A1 LEU 267 HA -0.29 0.17 0.86 -0.75 4.35 4.34 1di8A1 LEU 267 HB2 -0.10 0.03 0.04 -0.04 1.64 1.57 1di8A1 LEU 267 HB3 -0.38 -0.05 0.13 -0.04 1.64 1.31 1di8A1 LEU 267 HG -0.26 0.04 -0.16 -0.04 1.64 1.22 1di8A1 LEU 267 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.67 1di8A1 LEU 267 HD23 -1.15 0.00 -0.10 -0.04 0.89 -0.41 1di8A1 HIS 268 H 0.02 0.14 -0.42 -0.55 8.41 7.59 1di8A1 HIS 268 HA 0.03 0.05 0.50 -0.75 4.63 4.46 1di8A1 HIS 268 HB2 0.02 0.03 -0.09 -0.04 3.26 3.19 1di8A1 HIS 268 HB3 0.01 -0.11 -0.12 -0.04 3.20 2.93 1di8A1 HIS 268 HD2 0.05 -0.04 0.05 -0.04 6.97 6.99 1di8A1 HIS 268 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1di8A1 TYR 269 H 0.21 0.13 0.13 -0.55 8.29 8.21 1di8A1 TYR 269 HA -0.13 0.08 0.35 -0.75 4.56 4.11 1di8A1 TYR 269 HB2 0.05 -0.01 0.11 -0.04 3.06 3.16 1di8A1 TYR 269 HB3 -0.15 -0.05 -0.08 -0.04 2.98 2.65 1di8A1 TYR 269 HD2 0.15 -0.08 0.02 -0.04 7.15 7.20 1di8A1 TYR 269 HE2 0.28 0.10 -0.10 -0.04 6.85 7.08 1di8A1 ASP 270 H -0.17 0.14 -0.05 -0.55 8.40 7.77 1di8A1 ASP 270 HA -1.24 0.10 0.45 -0.75 4.63 3.19 1di8A1 ASP 270 HB2 -0.13 0.21 0.23 -0.04 2.71 2.98 1di8A1 ASP 270 HB3 -0.12 -0.06 0.16 -0.04 2.70 2.64 1di8A1 PRO 271 HA -0.03 0.14 0.37 -0.51 4.44 4.41 1di8A1 PRO 271 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 1di8A1 PRO 271 HB3 0.03 -0.10 0.08 -0.04 2.02 1.99 1di8A1 PRO 271 HG2 0.13 0.01 0.08 -0.04 2.03 2.21 1di8A1 PRO 271 HG3 -0.12 0.06 0.12 -0.04 2.03 2.04 1di8A1 PRO 271 HD2 -0.05 0.06 0.20 -0.04 3.68 3.85 1di8A1 PRO 271 HD3 -0.95 0.32 0.35 -0.04 3.65 3.33 1di8A1 ASN 272 H -0.02 0.08 -0.34 -0.55 8.53 7.71 1di8A1 ASN 272 HA 0.03 0.11 0.51 -0.75 4.76 4.65 1di8A1 ASN 272 HB2 0.03 -0.00 -0.01 -0.04 2.88 2.86 1di8A1 ASN 272 HB3 0.03 0.03 0.04 -0.04 2.79 2.85 1di8A1 ASN 272 HD21 0.09 0.02 -0.01 -0.04 7.03 7.09 1di8A1 ASN 272 HD22 0.10 0.01 0.01 -0.04 7.74 7.81 1di8A1 LYS 273 H -0.03 0.34 -0.28 -0.55 8.42 7.90 1di8A1 LYS 273 HA -0.00 0.13 0.75 -0.75 4.32 4.45 1di8A1 LYS 273 HB2 -0.11 0.05 0.04 -0.04 1.87 1.81 1di8A1 LYS 273 HB3 -0.20 -0.02 0.06 -0.04 1.79 1.59 1di8A1 LYS 273 HG2 -0.05 0.02 -0.04 -0.04 1.46 1.35 1di8A1 LYS 273 HG3 -0.04 -0.09 -0.04 -0.04 1.46 1.25 1di8A1 LYS 273 HD2 -0.16 0.01 0.06 -0.04 1.69 1.55 1di8A1 LYS 273 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.49 1di8A1 LYS 273 HE2 -0.03 0.00 0.03 -0.04 2.99 2.95 1di8A1 LYS 273 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.90 1di8A1 ARG 274 H 0.04 0.13 -0.23 -0.55 8.46 7.85 1di8A1 ARG 274 HA 0.18 0.14 0.49 -0.75 4.34 4.40 1di8A1 ARG 274 HB2 0.08 0.02 0.03 -0.04 1.90 1.99 1di8A1 ARG 274 HB3 0.09 -0.06 0.07 -0.04 1.80 1.85 1di8A1 ARG 274 HG2 0.12 0.00 0.05 -0.04 1.67 1.80 1di8A1 ARG 274 HG3 0.15 -0.07 -0.12 -0.04 1.67 1.59 1di8A1 ARG 274 HD2 0.17 -0.14 0.08 -0.04 3.22 3.29 1di8A1 ARG 274 HD3 0.29 0.05 0.05 -0.04 3.22 3.57 1di8A1 ILE 275 H 0.10 0.55 0.24 -0.55 8.25 8.59 1di8A1 ILE 275 HA 0.08 0.02 0.36 -0.75 4.18 3.89 1di8A1 ILE 275 HB 0.07 0.05 0.06 -0.04 1.89 2.03 1di8A1 ILE 275 HG12 0.09 0.09 -0.07 -0.04 1.49 1.56 1di8A1 ILE 275 HG13 0.09 -0.04 0.03 -0.04 1.21 1.25 1di8A1 ILE 275 HG23 0.05 0.00 -0.24 -0.04 0.93 0.70 1di8A1 ILE 275 HD13 0.12 0.01 -0.15 -0.04 0.88 0.81 1di8A1 SER 276 H 0.07 0.06 0.16 -0.55 8.46 8.20 1di8A1 SER 276 HA 0.09 0.18 0.64 -0.75 4.49 4.65 1di8A1 SER 276 HB2 0.08 -0.04 0.13 -0.04 3.95 4.08 1di8A1 SER 276 HB3 0.06 0.17 0.10 -0.04 3.93 4.22 1di8A1 ALA 277 H 0.13 0.17 0.12 -0.55 8.40 8.27 1di8A1 ALA 277 HA 0.03 0.13 0.38 -0.75 4.34 4.14 1di8A1 ALA 277 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1di8A1 LYS 278 H 0.05 0.07 -0.11 -0.55 8.42 7.87 1di8A1 LYS 278 HA 0.00 0.14 0.36 -0.75 4.32 4.07 1di8A1 LYS 278 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 1di8A1 LYS 278 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 1di8A1 LYS 278 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 1di8A1 LYS 278 HG3 0.03 0.03 -0.04 -0.04 1.46 1.44 1di8A1 LYS 278 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1di8A1 LYS 278 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1di8A1 LYS 278 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1di8A1 LYS 278 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1di8A1 ALA 279 H 0.06 0.03 -0.24 -0.55 8.40 7.70 1di8A1 ALA 279 HA 0.07 0.11 0.41 -0.75 4.34 4.19 1di8A1 ALA 279 HB3 0.07 0.01 0.05 -0.04 1.41 1.51 1di8A1 ALA 280 H 0.08 0.40 -0.34 -0.55 8.40 8.00 1di8A1 ALA 280 HA 0.20 0.01 0.39 -0.75 4.34 4.18 1di8A1 ALA 280 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 1di8A1 LEU 281 H 0.05 0.37 -0.36 -0.55 8.37 7.89 1di8A1 LEU 281 HA -0.06 0.02 0.38 -0.75 4.35 3.94 1di8A1 LEU 281 HB2 -0.00 0.21 0.11 -0.04 1.64 1.91 1di8A1 LEU 281 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 1di8A1 LEU 281 HG -0.15 0.18 -0.00 -0.04 1.64 1.63 1di8A1 LEU 281 HD13 -0.15 -0.03 -0.07 -0.04 0.93 0.64 1di8A1 LEU 281 HD23 -0.67 -0.03 -0.02 -0.04 0.89 0.13 1di8A1 ALA 282 H 0.16 0.29 -0.58 -0.55 8.40 7.72 1di8A1 ALA 282 HA 0.17 0.16 0.69 -0.75 4.34 4.61 1di8A1 ALA 282 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 1di8A1 HIS 283 H 0.42 0.43 -0.37 -0.55 8.41 8.34 1di8A1 HIS 283 HA 0.10 0.09 0.48 -0.75 4.63 4.55 1di8A1 HIS 283 HB2 0.16 0.06 0.16 -0.04 3.26 3.60 1di8A1 HIS 283 HB3 0.23 0.02 0.11 -0.04 3.20 3.52 1di8A1 HIS 283 HD2 0.04 0.04 0.00 -0.04 6.97 7.01 1di8A1 HIS 283 HE1 -0.03 0.03 0.12 -0.04 7.75 7.82 1di8A1 PRO 284 HA 0.00 0.13 0.39 -0.51 4.44 4.45 1di8A1 PRO 284 HB2 -0.09 -0.05 0.03 -0.04 2.28 2.14 1di8A1 PRO 284 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1di8A1 PRO 284 HG2 -0.22 0.02 0.09 -0.04 2.03 1.87 1di8A1 PRO 284 HG3 -0.12 0.10 0.10 -0.04 2.03 2.07 1di8A1 PRO 284 HD2 -1.46 0.06 0.21 -0.04 3.68 2.44 1di8A1 PRO 284 HD3 -0.33 0.23 0.25 -0.04 3.65 3.76 1di8A1 PHE 285 H 0.72 0.12 -0.43 -0.55 8.34 8.20 1di8A1 PHE 285 HA -0.08 -0.03 0.30 -0.75 4.62 4.07 1di8A1 PHE 285 HB2 -0.09 0.02 -0.10 -0.04 3.15 2.93 1di8A1 PHE 285 HB3 -0.69 0.10 -0.08 -0.04 3.06 2.35 1di8A1 PHE 285 HD2 -0.66 -0.03 -0.12 -0.04 7.28 6.42 1di8A1 PHE 285 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.14 1di8A1 PHE 285 HZ 0.11 0.03 -0.04 -0.04 7.32 7.38 1di8A1 PHE 286 H 0.05 0.49 -0.35 -0.55 8.34 7.99 1di8A1 PHE 286 HA -0.27 0.09 0.63 -0.75 4.62 4.32 1di8A1 PHE 286 HB2 0.06 0.22 0.02 -0.04 3.15 3.41 1di8A1 PHE 286 HB3 -0.34 -0.02 0.15 -0.04 3.06 2.81 1di8A1 PHE 286 HD2 0.05 0.09 -0.00 -0.04 7.28 7.38 1di8A1 PHE 286 HE2 0.12 0.05 -0.05 -0.04 7.38 7.45 1di8A1 PHE 286 HZ 0.03 -0.05 -0.17 -0.04 7.32 7.10 1di8A1 GLN 287 H -0.03 0.45 -0.48 -0.55 8.47 7.86 1di8A1 GLN 287 HA -0.01 0.05 0.35 -0.75 4.36 4.00 1di8A1 GLN 287 HB2 -0.01 0.21 0.20 -0.04 2.15 2.51 1di8A1 GLN 287 HB3 -0.05 -0.09 0.08 -0.04 2.02 1.92 1di8A1 GLN 287 HG2 -0.02 -0.06 -0.00 -0.04 2.40 2.28 1di8A1 GLN 287 HG3 -0.03 0.00 -0.04 -0.04 2.39 2.29 1di8A1 GLN 287 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1di8A1 GLN 287 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1di8A1 ASP 288 H -0.13 0.13 -0.21 -0.55 8.40 7.64 1di8A1 ASP 288 HA -0.08 0.23 0.76 -0.75 4.63 4.78 1di8A1 ASP 288 HB2 -0.08 -0.01 0.14 -0.04 2.71 2.71 1di8A1 ASP 288 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.55 1di8A1 VAL 289 H -0.17 0.44 -0.50 -0.55 8.24 7.47 1di8A1 VAL 289 HA -0.17 -0.04 0.36 -0.75 4.13 3.53 1di8A1 VAL 289 HB -0.23 -0.05 0.10 -0.04 2.12 1.90 1di8A1 VAL 289 HG13 -0.70 0.03 -0.02 -0.04 0.97 0.23 1di8A1 VAL 289 HG23 -0.22 0.02 -0.06 -0.04 0.95 0.65 1di8A1 THR 290 H -0.11 0.14 0.22 -0.55 8.28 7.99 1di8A1 THR 290 HA -0.08 0.18 0.77 -0.75 4.39 4.51 1di8A1 THR 290 HB -0.05 -0.13 0.11 -0.04 4.32 4.20 1di8A1 THR 290 HG23 -0.06 0.06 -0.14 -0.04 1.22 1.04 1di8A1 LYS 291 H -0.04 0.12 0.01 -0.55 8.42 7.97 1di8A1 LYS 291 HA -0.03 0.25 0.97 -0.75 4.32 4.75 1di8A1 LYS 291 HB2 -0.00 -0.01 -0.12 -0.04 1.87 1.69 1di8A1 LYS 291 HB3 -0.01 -0.06 0.17 -0.04 1.79 1.85 1di8A1 LYS 291 HG2 0.00 0.08 -0.03 -0.04 1.46 1.47 1di8A1 LYS 291 HG3 0.02 0.08 0.05 -0.04 1.46 1.56 1di8A1 LYS 291 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1di8A1 LYS 291 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1di8A1 LYS 291 HE2 0.01 0.13 -0.18 -0.04 2.99 2.91 1di8A1 LYS 291 HE3 0.03 0.05 -0.16 -0.04 2.99 2.87 1di8A1 PRO 292 HA -0.02 0.05 0.49 -0.51 4.44 4.45 1di8A1 PRO 292 HB2 -0.03 0.08 -0.06 -0.04 2.28 2.22 1di8A1 PRO 292 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 1di8A1 PRO 292 HG2 -0.10 0.03 -0.15 -0.04 2.03 1.77 1di8A1 PRO 292 HG3 -0.07 -0.08 -0.34 -0.04 2.03 1.50 1di8A1 PRO 292 HD2 -0.08 0.22 0.01 -0.04 3.68 3.80 1di8A1 PRO 292 HD3 -0.06 0.02 -0.26 -0.04 3.65 3.32 1di8A1 VAL 293 H 0.00 0.09 0.14 -0.55 8.24 7.92 1di8A1 VAL 293 HA 0.00 0.23 0.77 -0.75 4.13 4.38 1di8A1 VAL 293 HB 0.02 0.16 0.05 -0.04 2.12 2.31 1di8A1 VAL 293 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1di8A1 VAL 293 HG23 0.03 -0.04 0.02 -0.04 0.95 0.92 1di8A1 PRO 294 HA 0.11 0.07 0.52 -0.51 4.44 4.63 1di8A1 PRO 294 HB2 -0.18 0.03 -0.17 -0.04 2.28 1.93 1di8A1 PRO 294 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 1di8A1 PRO 294 HG2 -0.07 -0.03 -0.05 -0.04 2.03 1.84 1di8A1 PRO 294 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.95 1di8A1 PRO 294 HD2 0.00 0.17 0.14 -0.04 3.68 3.96 1di8A1 PRO 294 HD3 0.00 0.20 0.16 -0.04 3.65 3.98 1di8A1 HIS 295 H 0.27 0.17 0.09 -0.55 8.41 8.39 1di8A1 HIS 295 HA 0.06 0.13 0.73 -0.75 4.63 4.80 1di8A1 HIS 295 HB2 0.06 0.02 0.07 -0.04 3.26 3.38 1di8A1 HIS 295 HB3 0.11 -0.00 0.18 -0.04 3.20 3.44 1di8A1 HIS 295 HD2 0.07 0.00 -0.10 -0.04 6.97 6.90 1di8A1 HIS 295 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 1di8A1 LEU 296 H -0.16 0.24 0.06 -0.55 8.37 7.96 1di8A1 LEU 296 HA -0.01 0.20 0.86 -0.75 4.35 4.65 1di8A1 LEU 296 HB2 -0.07 -0.02 -0.03 -0.04 1.64 1.47 1di8A1 LEU 296 HB3 -0.05 0.01 -0.23 -0.04 1.64 1.32 1di8A1 LEU 296 HG -0.12 0.08 -0.34 -0.04 1.64 1.22 1di8A1 LEU 296 HD13 -0.06 -0.01 -0.37 -0.04 0.93 0.45 1di8A1 LEU 296 HD23 -0.34 0.03 -0.26 -0.04 0.89 0.28 1di8A1 ARG 297 H -0.00 0.25 0.03 -0.55 8.46 8.19 1di8A1 ARG 297 HA -0.07 0.12 0.80 -0.75 4.34 4.43 1di8A1 ARG 297 HB2 0.03 0.03 0.17 -0.04 1.90 2.09 1di8A1 ARG 297 HB3 0.02 -0.00 0.03 -0.04 1.80 1.80 1di8A1 ARG 297 HG2 0.01 0.02 -0.09 -0.04 1.67 1.56 1di8A1 ARG 297 HG3 -0.04 0.01 -0.22 -0.04 1.67 1.38 1di8A1 ARG 297 HD2 0.07 0.03 0.01 -0.04 3.22 3.29 1di8A1 ARG 297 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.22 1di8A1 LEU 298 H -0.03 0.19 -0.06 -0.55 8.37 7.92 1di8A1 LEU 298 HA 0.01 0.24 0.56 -0.75 4.35 4.41 1di8A1 LEU 298 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1di8A1 LEU 298 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 1di8A1 LEU 298 HG -0.05 0.00 -0.24 -0.04 1.64 1.31 1di8A1 LEU 298 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.73 1di8A1 LEU 298 HD23 0.00 0.04 -0.24 -0.04 0.89 0.66