============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TRP 23 1.040 32.215 -65.225 193.652 -99.200 -91.000 TRP6 23 1.020 30.755 -63.855 194.909 -99.200 -91.000 HIS 27 0.900 41.587 -74.571 189.432 -99.200 -91.000 TYR 28 0.840 44.830 -65.216 193.520 -99.200 -91.000 HIS 29 0.900 44.196 -69.019 197.197 -99.200 -91.000 TRP 36 1.040 59.388 -69.964 189.898 -99.200 -91.000 TRP6 36 1.020 58.140 -68.117 189.107 -99.200 -91.000 PHE 39 1.000 53.194 -68.756 187.034 -99.200 -91.000 TYR 47 0.840 50.775 -67.888 173.685 -99.200 -91.000 PHE 54 1.000 40.069 -64.932 170.803 -99.200 -91.000 TYR 58 0.840 40.051 -64.629 164.098 -99.200 -91.000 PHE 73 1.000 43.692 -75.158 165.129 -99.200 -91.000 PHE 77 1.000 47.930 -71.938 167.443 -99.200 -91.000 PHE 78 1.000 51.406 -71.322 163.280 -99.200 -91.000 PHE 79 1.000 44.219 -62.908 161.743 -99.200 -91.000 TYR 89 0.840 55.188 -61.599 161.800 -99.200 -91.000 TYR 122 0.840 55.442 -57.574 192.867 -99.200 -91.000 PHE 125 1.000 59.679 -62.856 190.583 -99.200 -91.000 PHE 134 1.000 60.491 -74.709 212.514 -99.200 -91.000 PHE 143 1.000 70.191 -71.710 229.911 -99.200 -91.000 HIS 167 0.900 54.447 -66.072 220.077 -99.200 -91.000 PHE 182 1.000 38.955 -76.209 228.013 -99.200 -91.000 PHE 185 1.000 45.790 -73.447 220.382 -99.200 -91.000 HIS 186 0.900 47.958 -73.894 229.052 -99.200 -91.000 PHE 198 1.000 67.343 -68.038 212.805 -99.200 -91.000 TRP 202 1.040 67.154 -68.415 219.281 -99.200 -91.000 TRP6 202 1.020 65.348 -67.043 218.604 -99.200 -91.000 HIS 206 0.900 58.198 -73.296 229.214 -99.200 -91.000 HIS 210 0.900 57.775 -73.465 242.040 -99.200 -91.000 HIS 211 0.900 55.385 -67.670 237.866 -99.200 -91.000 TYR 215 0.840 56.874 -76.966 239.121 -99.200 -91.000 HIS 226 0.900 46.631 -86.266 221.179 -99.200 -91.000 PHE 229 1.000 55.092 -79.433 224.321 -99.200 -91.000 PHE 233 1.000 62.179 -67.354 212.457 -99.200 -91.000 HIS 236 0.900 62.406 -57.076 206.399 -99.200 -91.000 HIS 237 0.900 65.576 -64.455 204.426 -99.200 -91.000 PHE 240 1.000 63.686 -64.380 200.000 -99.200 -91.000 HIS 245 0.900 54.179 -67.378 207.660 -99.200 -91.000 HIS 248 0.900 58.885 -78.931 212.892 -99.200 -91.000 TYR 250 0.840 59.326 -79.951 217.645 -99.200 -91.000 TRP 257 1.040 60.493 -86.474 228.806 -99.200 -91.000 TRP6 257 1.020 59.534 -85.064 230.451 -99.200 -91.000 HIS 260 0.900 71.973 -82.891 228.139 -99.200 -91.000 PHE 261 1.000 68.075 -79.715 220.452 -99.200 -91.000 PHE 265 1.000 78.876 -73.432 215.002 -99.200 -91.000 PHE 280 1.000 69.137 -77.390 213.640 -99.200 -91.000 HIS 281 0.900 67.224 -82.282 212.131 -99.200 -91.000 HIS 286 0.900 74.204 -91.592 232.144 -99.200 -91.000 HIS 287 0.900 72.558 -94.534 225.568 -99.200 -91.000 HIS 288 0.900 70.841 -94.224 233.459 -99.200 -91.000 HIS 289 0.900 78.405 -99.228 233.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xl4A1 LYS 11 HA 0.03 -0.01 0.19 -0.75 4.32 3.78 1xl4A1 PRO 12 HA 0.03 -0.03 0.37 -0.51 4.44 4.31 1xl4A1 PRO 12 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 1xl4A1 PRO 12 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1xl4A1 PRO 12 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1xl4A1 PRO 12 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1xl4A1 PRO 12 HD2 0.06 0.07 0.13 -0.04 3.68 3.90 1xl4A1 PRO 12 HD3 0.03 0.15 0.15 -0.04 3.65 3.93 1xl4A1 ARG 13 H 0.04 0.09 0.16 -0.55 8.46 8.20 1xl4A1 ARG 13 HA 0.20 0.10 0.71 -0.75 4.34 4.59 1xl4A1 ARG 13 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 1xl4A1 ARG 13 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 1xl4A1 ARG 13 HG2 0.01 -0.04 0.13 -0.04 1.67 1.73 1xl4A1 ARG 13 HG3 -0.00 -0.01 -0.10 -0.04 1.67 1.52 1xl4A1 ARG 13 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 1xl4A1 ARG 13 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1xl4A1 ILE 14 H 0.04 0.22 0.11 -0.55 8.25 8.07 1xl4A1 ILE 14 HA -0.05 0.02 0.23 -0.75 4.18 3.62 1xl4A1 ILE 14 HB -0.07 -0.00 0.03 -0.04 1.89 1.80 1xl4A1 ILE 14 HG12 -0.32 0.06 0.12 -0.04 1.49 1.30 1xl4A1 ILE 14 HG13 -0.25 0.05 0.01 -0.04 1.21 0.99 1xl4A1 ILE 14 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1xl4A1 ILE 14 HD13 -0.21 -0.01 -0.04 -0.04 0.88 0.59 1xl4A1 LEU 15 H -0.01 0.10 -0.25 -0.55 8.37 7.66 1xl4A1 LEU 15 HA -0.04 0.20 0.94 -0.75 4.35 4.70 1xl4A1 LEU 15 HB2 -0.05 -0.07 -0.06 -0.04 1.64 1.41 1xl4A1 LEU 15 HB3 -0.07 0.11 -0.14 -0.04 1.64 1.50 1xl4A1 LEU 15 HG -0.05 -0.11 -0.32 -0.04 1.64 1.11 1xl4A1 LEU 15 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.68 1xl4A1 LEU 15 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 1xl4A1 ASN 16 H -0.06 0.67 0.05 -0.55 8.53 8.64 1xl4A1 ASN 16 HA -0.07 0.13 0.46 -0.75 4.76 4.53 1xl4A1 ASN 16 HB2 -0.08 -0.10 -0.07 -0.04 2.88 2.58 1xl4A1 ASN 16 HB3 -0.08 -0.10 0.09 -0.04 2.79 2.66 1xl4A1 ASN 16 HD21 -0.03 0.14 -0.42 -0.04 7.03 6.69 1xl4A1 ASN 16 HD22 -0.04 -0.13 -0.42 -0.04 7.74 7.10 1xl4A1 SER 17 H -0.14 0.14 0.16 -0.55 8.46 8.08 1xl4A1 SER 17 HA -0.42 0.35 0.54 -0.75 4.49 4.20 1xl4A1 SER 17 HB2 -0.18 -0.06 0.17 -0.04 3.95 3.83 1xl4A1 SER 17 HB3 -0.39 0.07 0.14 -0.04 3.93 3.71 1xl4A1 ASP 18 H -0.19 0.04 -0.19 -0.55 8.40 7.52 1xl4A1 ASP 18 HA -0.25 0.27 0.66 -0.75 4.63 4.56 1xl4A1 ASP 18 HB2 -0.06 0.07 0.21 -0.04 2.71 2.89 1xl4A1 ASP 18 HB3 -0.08 -0.01 0.11 -0.04 2.70 2.68 1xl4A1 GLY 19 H -0.27 0.35 -0.95 -0.55 8.43 7.01 1xl4A1 GLY 19 HA2 -0.12 0.06 0.06 -0.51 4.01 3.50 1xl4A1 GLY 19 HA3 -0.10 0.04 0.11 -0.51 4.01 3.55 1xl4A1 SER 20 H -0.08 -0.05 -0.68 -0.55 8.46 7.11 1xl4A1 SER 20 HA -0.02 0.12 0.48 -0.75 4.49 4.32 1xl4A1 SER 20 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 1xl4A1 SER 20 HB3 -0.03 0.06 0.02 -0.04 3.93 3.93 1xl4A1 SER 21 H -0.02 0.11 0.16 -0.55 8.46 8.16 1xl4A1 SER 21 HA -0.02 0.23 0.75 -0.75 4.49 4.71 1xl4A1 SER 21 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 1xl4A1 SER 21 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 1xl4A1 ASN 22 H -0.02 0.62 0.25 -0.55 8.53 8.83 1xl4A1 ASN 22 HA -0.02 0.13 0.74 -0.75 4.76 4.86 1xl4A1 ASN 22 HB2 -0.02 -0.10 -0.17 -0.04 2.88 2.54 1xl4A1 ASN 22 HB3 -0.02 0.22 -0.00 -0.04 2.79 2.95 1xl4A1 ASN 22 HD21 -0.00 -0.09 0.01 -0.04 7.03 6.90 1xl4A1 ASN 22 HD22 -0.00 0.17 -0.09 -0.04 7.74 7.77 1xl4A1 ILE 23 H -0.01 0.05 -0.26 -0.55 8.25 7.47 1xl4A1 ILE 23 HA -0.01 0.17 0.79 -0.75 4.18 4.36 1xl4A1 ILE 23 HB -0.01 -0.04 -0.01 -0.04 1.89 1.80 1xl4A1 ILE 23 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.40 1xl4A1 ILE 23 HG13 -0.02 -0.04 -0.10 -0.04 1.21 1.00 1xl4A1 ILE 23 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 1xl4A1 ILE 23 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1xl4A1 THR 24 H -0.01 0.13 0.12 -0.55 8.28 7.98 1xl4A1 THR 24 HA -0.01 0.14 0.65 -0.75 4.39 4.41 1xl4A1 THR 24 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1xl4A1 THR 24 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1xl4A1 ARG 25 H -0.01 0.18 0.14 -0.55 8.46 8.22 1xl4A1 ARG 25 HA -0.01 0.15 0.82 -0.75 4.34 4.54 1xl4A1 ARG 25 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 1xl4A1 ARG 25 HB3 -0.01 -0.09 -0.07 -0.04 1.80 1.59 1xl4A1 ARG 25 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 1xl4A1 ARG 25 HG3 -0.01 0.04 -0.10 -0.04 1.67 1.55 1xl4A1 ARG 25 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1xl4A1 ARG 25 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1xl4A1 LEU 26 H -0.01 0.21 0.15 -0.55 8.37 8.17 1xl4A1 LEU 26 HA -0.01 0.22 0.88 -0.75 4.35 4.69 1xl4A1 LEU 26 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1xl4A1 LEU 26 HB3 -0.01 0.03 0.15 -0.04 1.64 1.76 1xl4A1 LEU 26 HG -0.01 0.03 -0.22 -0.04 1.64 1.40 1xl4A1 LEU 26 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1xl4A1 LEU 26 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 1xl4A1 GLY 27 H -0.01 0.06 -0.10 -0.55 8.43 7.84 1xl4A1 GLY 27 HA2 -0.01 0.22 0.69 -0.51 4.01 4.39 1xl4A1 GLY 27 HA3 -0.02 0.02 0.31 -0.51 4.01 3.82 1xl4A1 LEU 28 H -0.01 0.05 -0.96 -0.55 8.37 6.90 1xl4A1 LEU 28 HA -0.01 -0.04 0.21 -0.75 4.35 3.75 1xl4A1 LEU 28 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1xl4A1 LEU 28 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.52 1xl4A1 LEU 28 HG -0.01 0.09 0.02 -0.04 1.64 1.70 1xl4A1 LEU 28 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1xl4A1 LEU 28 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 1xl4A1 GLU 29 H -0.02 0.21 0.07 -0.55 8.60 8.32 1xl4A1 GLU 29 HA -0.02 0.04 0.73 -0.75 4.29 4.29 1xl4A1 GLU 29 HB2 -0.04 0.00 0.17 -0.04 2.09 2.19 1xl4A1 GLU 29 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 1xl4A1 GLU 29 HG2 -0.03 0.05 -0.08 -0.04 2.34 2.23 1xl4A1 GLU 29 HG3 -0.03 0.34 -0.26 -0.04 2.34 2.35 1xl4A1 LYS 30 H -0.01 0.09 0.02 -0.55 8.42 7.97 1xl4A1 LYS 30 HA 0.00 0.05 0.35 -0.75 4.32 3.96 1xl4A1 LYS 30 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1xl4A1 LYS 30 HB3 0.00 -0.08 0.22 -0.04 1.79 1.89 1xl4A1 LYS 30 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1xl4A1 LYS 30 HG3 0.03 0.02 -0.01 -0.04 1.46 1.45 1xl4A1 LYS 30 HD2 0.02 0.05 -0.03 -0.04 1.69 1.70 1xl4A1 LYS 30 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1xl4A1 LYS 30 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 1xl4A1 LYS 30 HE3 0.08 0.03 -0.05 -0.04 2.99 3.00 1xl4A1 ARG 31 H -0.00 -0.00 0.09 -0.55 8.46 8.00 1xl4A1 ARG 31 HA 0.01 0.30 0.85 -0.75 4.34 4.75 1xl4A1 ARG 31 HB2 0.00 -0.05 0.08 -0.04 1.90 1.88 1xl4A1 ARG 31 HB3 0.01 -0.10 0.13 -0.04 1.80 1.79 1xl4A1 ARG 31 HG2 0.04 0.30 0.15 -0.04 1.67 2.11 1xl4A1 ARG 31 HG3 0.04 -0.10 -0.09 -0.04 1.67 1.48 1xl4A1 ARG 31 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 1xl4A1 ARG 31 HD3 0.03 -0.03 0.02 -0.04 3.22 3.19 1xl4A1 GLY 32 H 0.00 0.16 -0.01 -0.55 8.43 8.04 1xl4A1 GLY 32 HA2 -0.25 0.12 0.45 -0.51 4.01 3.82 1xl4A1 GLY 32 HA3 -0.20 0.08 0.34 -0.51 4.01 3.72 1xl4A1 TRP 33 H -0.14 0.26 0.13 -0.55 7.97 7.67 1xl4A1 TRP 33 HA -0.03 0.12 0.90 -0.75 4.62 4.85 1xl4A1 TRP 33 HB2 -0.02 0.06 0.10 -0.04 3.23 3.33 1xl4A1 TRP 33 HB3 -0.03 0.02 0.04 -0.04 3.23 3.22 1xl4A1 TRP 33 HD1 -0.02 0.06 -0.25 -0.04 7.22 6.97 1xl4A1 TRP 33 HE1 -0.01 0.03 -0.07 -0.04 10.20 10.11 1xl4A1 TRP 33 HE3 -0.01 0.01 0.01 -0.04 7.59 7.56 1xl4A1 TRP 33 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.39 1xl4A1 TRP 33 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.10 1xl4A1 TRP 33 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.15 1xl4A1 LEU 34 H 0.10 0.17 0.17 -0.55 8.37 8.27 1xl4A1 LEU 34 HA -0.13 0.00 0.34 -0.75 4.35 3.81 1xl4A1 LEU 34 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.45 1xl4A1 LEU 34 HB3 0.04 0.30 0.17 -0.04 1.64 2.12 1xl4A1 LEU 34 HG -0.30 -0.00 0.20 -0.04 1.64 1.49 1xl4A1 LEU 34 HD13 -0.45 -0.01 0.06 -0.04 0.93 0.48 1xl4A1 LEU 34 HD23 -0.04 0.02 0.02 -0.04 0.89 0.84 1xl4A1 ASP 35 H 0.08 0.05 -0.67 -0.55 8.40 7.31 1xl4A1 ASP 35 HA 0.10 0.20 0.69 -0.75 4.63 4.86 1xl4A1 ASP 35 HB2 0.07 -0.20 -0.20 -0.04 2.71 2.34 1xl4A1 ASP 35 HB3 0.15 0.08 0.12 -0.04 2.70 3.02 1xl4A1 ASP 36 H 0.03 0.04 -0.12 -0.55 8.40 7.80 1xl4A1 ASP 36 HA -0.09 0.18 0.49 -0.75 4.63 4.45 1xl4A1 ASP 36 HB2 -0.05 0.02 0.17 -0.04 2.71 2.82 1xl4A1 ASP 36 HB3 -0.10 -0.36 0.26 -0.04 2.70 2.47 1xl4A1 HIS 37 H -0.08 0.20 0.09 -0.55 8.41 8.07 1xl4A1 HIS 37 HA 0.07 0.26 0.77 -0.75 4.63 4.98 1xl4A1 HIS 37 HB2 0.05 0.04 0.02 -0.04 3.26 3.34 1xl4A1 HIS 37 HB3 0.04 0.02 0.14 -0.04 3.20 3.35 1xl4A1 HIS 37 HD2 0.04 0.03 -0.02 -0.04 6.97 6.98 1xl4A1 HIS 37 HE1 0.03 0.04 -0.05 -0.04 7.75 7.73 1xl4A1 TYR 38 H 0.12 0.00 -0.33 -0.55 8.29 7.53 1xl4A1 TYR 38 HA -0.02 0.09 0.31 -0.75 4.56 4.18 1xl4A1 TYR 38 HB2 -0.09 -0.09 -0.02 -0.04 3.06 2.82 1xl4A1 TYR 38 HB3 -0.27 0.03 -0.18 -0.04 2.98 2.52 1xl4A1 TYR 38 HD2 -0.26 0.07 0.02 -0.04 7.15 6.95 1xl4A1 TYR 38 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 1xl4A1 HIS 39 H -0.02 0.08 -0.63 -0.55 8.41 7.29 1xl4A1 HIS 39 HA -0.28 0.20 0.59 -0.75 4.63 4.39 1xl4A1 HIS 39 HB2 -0.00 0.01 -0.04 -0.04 3.26 3.19 1xl4A1 HIS 39 HB3 -0.07 0.06 -0.01 -0.04 3.20 3.14 1xl4A1 HIS 39 HD2 0.06 0.07 -0.06 -0.04 6.97 7.00 1xl4A1 HIS 39 HE1 0.07 0.04 -0.03 -0.04 7.75 7.78 1xl4A1 ASP 40 H 0.10 0.13 -0.19 -0.55 8.40 7.89 1xl4A1 ASP 40 HA 0.01 0.08 0.48 -0.75 4.63 4.45 1xl4A1 ASP 40 HB2 0.09 0.07 0.14 -0.04 2.71 2.97 1xl4A1 ASP 40 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 1xl4A1 LEU 41 H 0.02 0.31 -0.36 -0.55 8.37 7.80 1xl4A1 LEU 41 HA 0.13 0.08 0.54 -0.75 4.35 4.34 1xl4A1 LEU 41 HB2 0.09 0.10 -0.02 -0.04 1.64 1.77 1xl4A1 LEU 41 HB3 0.29 0.02 -0.02 -0.04 1.64 1.89 1xl4A1 LEU 41 HG 0.13 0.02 -0.13 -0.04 1.64 1.63 1xl4A1 LEU 41 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.92 1xl4A1 LEU 41 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 1xl4A1 LEU 42 H -0.13 0.09 -0.38 -0.55 8.37 7.40 1xl4A1 LEU 42 HA -0.32 0.14 0.60 -0.75 4.35 4.01 1xl4A1 LEU 42 HB2 -0.20 0.02 0.10 -0.04 1.64 1.52 1xl4A1 LEU 42 HB3 -0.20 0.04 0.01 -0.04 1.64 1.45 1xl4A1 LEU 42 HG -0.35 0.08 0.06 -0.04 1.64 1.38 1xl4A1 LEU 42 HD13 -0.62 -0.03 -0.02 -0.04 0.93 0.21 1xl4A1 LEU 42 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 1xl4A1 THR 43 H -0.11 0.11 -0.18 -0.55 8.28 7.55 1xl4A1 THR 43 HA -0.14 0.20 0.76 -0.75 4.39 4.46 1xl4A1 THR 43 HB -0.05 -0.10 0.08 -0.04 4.32 4.20 1xl4A1 THR 43 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 1xl4A1 VAL 44 H -0.08 0.24 -0.04 -0.55 8.24 7.80 1xl4A1 VAL 44 HA -0.06 -0.03 0.32 -0.75 4.13 3.60 1xl4A1 VAL 44 HB -0.02 0.14 0.20 -0.04 2.12 2.40 1xl4A1 VAL 44 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1xl4A1 VAL 44 HG23 -0.00 -0.08 0.11 -0.04 0.95 0.93 1xl4A1 SER 45 H -0.03 -0.00 0.17 -0.55 8.46 8.05 1xl4A1 SER 45 HA -0.15 0.28 0.64 -0.75 4.49 4.52 1xl4A1 SER 45 HB2 0.06 0.00 0.14 -0.04 3.95 4.11 1xl4A1 SER 45 HB3 0.00 0.10 0.14 -0.04 3.93 4.13 1xl4A1 TRP 46 H 0.07 0.21 0.18 -0.55 7.97 7.88 1xl4A1 TRP 46 HA 0.16 0.12 0.36 -0.75 4.62 4.50 1xl4A1 TRP 46 HB2 0.06 0.00 0.17 -0.04 3.23 3.42 1xl4A1 TRP 46 HB3 0.10 -0.01 0.01 -0.04 3.23 3.29 1xl4A1 TRP 46 HD1 0.03 -0.03 0.09 -0.04 7.22 7.27 1xl4A1 TRP 46 HE1 0.06 0.06 0.02 -0.04 10.20 10.30 1xl4A1 TRP 46 HE3 0.25 -0.13 0.03 -0.04 7.59 7.70 1xl4A1 TRP 46 HZ2 0.22 0.09 -0.09 -0.04 7.44 7.62 1xl4A1 TRP 46 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 1xl4A1 TRP 46 HH2 -0.47 0.12 0.03 -0.04 7.19 6.83 1xl4A1 PRO 47 HA 0.16 0.09 0.43 -0.51 4.44 4.61 1xl4A1 PRO 47 HB2 0.09 -0.00 0.03 -0.04 2.28 2.36 1xl4A1 PRO 47 HB3 0.09 0.06 0.06 -0.04 2.02 2.20 1xl4A1 PRO 47 HG2 0.11 0.08 0.06 -0.04 2.03 2.23 1xl4A1 PRO 47 HG3 0.14 0.08 0.06 -0.04 2.03 2.27 1xl4A1 PRO 47 HD2 0.15 0.02 -0.04 -0.04 3.68 3.77 1xl4A1 PRO 47 HD3 0.31 0.12 0.15 -0.04 3.65 4.19 1xl4A1 VAL 48 H 0.10 0.16 -0.29 -0.55 8.24 7.66 1xl4A1 VAL 48 HA 0.05 0.05 0.49 -0.75 4.13 3.97 1xl4A1 VAL 48 HB 0.04 0.11 0.10 -0.04 2.12 2.32 1xl4A1 VAL 48 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 1xl4A1 VAL 48 HG23 0.03 -0.01 0.04 -0.04 0.95 0.98 1xl4A1 PHE 49 H 0.18 0.81 -0.04 -0.55 8.34 8.73 1xl4A1 PHE 49 HA -0.03 0.00 0.36 -0.75 4.62 4.19 1xl4A1 PHE 49 HB2 -0.23 0.14 -0.12 -0.04 3.15 2.89 1xl4A1 PHE 49 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1xl4A1 PHE 49 HD2 0.13 -0.02 -0.02 -0.04 7.28 7.34 1xl4A1 PHE 49 HE2 0.10 -0.04 -0.06 -0.04 7.38 7.34 1xl4A1 PHE 49 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.20 1xl4A1 ILE 50 H 0.25 0.82 -0.06 -0.55 8.25 8.71 1xl4A1 ILE 50 HA -0.11 0.01 0.40 -0.75 4.18 3.73 1xl4A1 ILE 50 HB 0.14 0.09 0.13 -0.04 1.89 2.20 1xl4A1 ILE 50 HG12 0.25 -0.03 0.02 -0.04 1.49 1.69 1xl4A1 ILE 50 HG13 0.50 0.14 0.09 -0.04 1.21 1.89 1xl4A1 ILE 50 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1xl4A1 ILE 50 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.94 1xl4A1 THR 51 H 0.05 0.49 -0.21 -0.55 8.28 8.06 1xl4A1 THR 51 HA 0.02 -0.01 0.43 -0.75 4.39 4.09 1xl4A1 THR 51 HB 0.03 0.06 0.24 -0.04 4.32 4.62 1xl4A1 THR 51 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.08 1xl4A1 LEU 52 H -0.03 0.82 -0.07 -0.55 8.37 8.55 1xl4A1 LEU 52 HA -0.00 -0.04 0.41 -0.75 4.35 3.97 1xl4A1 LEU 52 HB2 -0.09 0.18 0.15 -0.04 1.64 1.84 1xl4A1 LEU 52 HB3 -0.02 -0.10 0.02 -0.04 1.64 1.50 1xl4A1 LEU 52 HG 0.01 0.36 0.11 -0.04 1.64 2.08 1xl4A1 LEU 52 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 1xl4A1 LEU 52 HD23 -0.00 -0.04 0.00 -0.04 0.89 0.81 1xl4A1 ILE 53 H -0.21 0.59 -0.17 -0.55 8.25 7.92 1xl4A1 ILE 53 HA -0.09 -0.01 0.43 -0.75 4.18 3.75 1xl4A1 ILE 53 HB -0.25 0.11 0.19 -0.04 1.89 1.90 1xl4A1 ILE 53 HG12 -0.29 -0.08 0.02 -0.04 1.49 1.10 1xl4A1 ILE 53 HG13 -0.78 0.18 0.06 -0.04 1.21 0.64 1xl4A1 ILE 53 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.62 1xl4A1 ILE 53 HD13 -0.63 -0.01 -0.04 -0.04 0.88 0.17 1xl4A1 THR 54 H -0.04 0.78 0.02 -0.55 8.28 8.49 1xl4A1 THR 54 HA 0.07 -0.01 0.41 -0.75 4.39 4.10 1xl4A1 THR 54 HB 0.04 0.11 0.18 -0.04 4.32 4.61 1xl4A1 THR 54 HG23 0.11 -0.03 -0.03 -0.04 1.22 1.23 1xl4A1 GLY 55 H 0.04 0.70 -0.29 -0.55 8.43 8.33 1xl4A1 GLY 55 HA2 0.08 -0.06 0.40 -0.51 4.01 3.92 1xl4A1 GLY 55 HA3 0.05 0.08 0.34 -0.51 4.01 3.96 1xl4A1 LEU 56 H 0.05 0.74 0.07 -0.55 8.37 8.68 1xl4A1 LEU 56 HA 0.07 -0.06 0.40 -0.75 4.35 4.01 1xl4A1 LEU 56 HB2 0.05 0.00 0.14 -0.04 1.64 1.79 1xl4A1 LEU 56 HB3 0.05 0.12 0.13 -0.04 1.64 1.89 1xl4A1 LEU 56 HG 0.07 -0.00 -0.08 -0.04 1.64 1.59 1xl4A1 LEU 56 HD13 0.06 -0.03 0.07 -0.04 0.93 0.99 1xl4A1 LEU 56 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1xl4A1 TYR 57 H 0.18 0.53 -0.48 -0.55 8.29 7.97 1xl4A1 TYR 57 HA 0.02 -0.01 0.44 -0.75 4.56 4.26 1xl4A1 TYR 57 HB2 0.01 0.01 0.07 -0.04 3.06 3.10 1xl4A1 TYR 57 HB3 0.03 0.21 0.26 -0.04 2.98 3.44 1xl4A1 TYR 57 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 1xl4A1 TYR 57 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1xl4A1 LEU 58 H 0.18 0.68 0.11 -0.55 8.37 8.80 1xl4A1 LEU 58 HA 0.03 0.01 0.50 -0.75 4.35 4.13 1xl4A1 LEU 58 HB2 0.12 0.07 0.21 -0.04 1.64 2.00 1xl4A1 LEU 58 HB3 0.16 -0.07 0.04 -0.04 1.64 1.73 1xl4A1 LEU 58 HG 0.27 0.24 0.12 -0.04 1.64 2.23 1xl4A1 LEU 58 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.99 1xl4A1 LEU 58 HD23 0.28 -0.02 -0.00 -0.04 0.89 1.11 1xl4A1 VAL 59 H 0.09 0.59 0.04 -0.55 8.24 8.41 1xl4A1 VAL 59 HA 0.12 -0.01 0.38 -0.75 4.13 3.86 1xl4A1 VAL 59 HB 0.07 0.01 0.10 -0.04 2.12 2.26 1xl4A1 VAL 59 HG13 0.07 0.13 0.09 -0.04 0.97 1.21 1xl4A1 VAL 59 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1xl4A1 THR 60 H 0.06 0.55 -0.28 -0.55 8.28 8.06 1xl4A1 THR 60 HA 0.11 -0.02 0.42 -0.75 4.39 4.15 1xl4A1 THR 60 HB 0.01 0.15 0.17 -0.04 4.32 4.62 1xl4A1 THR 60 HG23 0.13 -0.03 -0.09 -0.04 1.22 1.19 1xl4A1 ASN 61 H -0.07 0.54 -0.13 -0.55 8.53 8.32 1xl4A1 ASN 61 HA -0.10 -0.02 0.47 -0.75 4.76 4.36 1xl4A1 ASN 61 HB2 -0.30 0.22 0.25 -0.04 2.88 3.01 1xl4A1 ASN 61 HB3 -0.82 -0.06 0.05 -0.04 2.79 1.93 1xl4A1 ASN 61 HD21 -0.35 0.03 -0.29 -0.04 7.03 6.38 1xl4A1 ASN 61 HD22 -0.39 -0.13 -0.09 -0.04 7.74 7.09 1xl4A1 ALA 62 H 0.22 0.49 -0.26 -0.55 8.40 8.30 1xl4A1 ALA 62 HA 0.49 -0.04 0.43 -0.75 4.34 4.47 1xl4A1 ALA 62 HB3 0.29 0.05 0.12 -0.04 1.41 1.83 1xl4A1 LEU 63 H 0.15 0.68 0.01 -0.55 8.37 8.66 1xl4A1 LEU 63 HA 0.07 -0.01 0.40 -0.75 4.35 4.06 1xl4A1 LEU 63 HB2 0.06 0.15 0.20 -0.04 1.64 2.01 1xl4A1 LEU 63 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.49 1xl4A1 LEU 63 HG 0.06 0.18 0.06 -0.04 1.64 1.90 1xl4A1 LEU 63 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 1xl4A1 LEU 63 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1xl4A1 PHE 64 H 0.28 0.49 -0.17 -0.55 8.34 8.39 1xl4A1 PHE 64 HA -0.12 0.01 0.47 -0.75 4.62 4.23 1xl4A1 PHE 64 HB2 -0.04 0.11 0.19 -0.04 3.15 3.37 1xl4A1 PHE 64 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.94 1xl4A1 PHE 64 HD2 -0.15 0.15 0.04 -0.04 7.28 7.28 1xl4A1 PHE 64 HE2 -0.06 0.01 0.00 -0.04 7.38 7.30 1xl4A1 PHE 64 HZ -0.04 0.01 -0.10 -0.04 7.32 7.14 1xl4A1 ALA 65 H 0.19 0.66 -0.06 -0.55 8.40 8.65 1xl4A1 ALA 65 HA 0.30 0.03 0.26 -0.75 4.34 4.17 1xl4A1 ALA 65 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 1xl4A1 LEU 66 H 0.19 0.48 -0.38 -0.55 8.37 8.11 1xl4A1 LEU 66 HA 0.18 0.01 0.48 -0.75 4.35 4.26 1xl4A1 LEU 66 HB2 0.06 0.20 0.16 -0.04 1.64 2.02 1xl4A1 LEU 66 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 1xl4A1 LEU 66 HG 0.30 0.33 0.07 -0.04 1.64 2.29 1xl4A1 LEU 66 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1xl4A1 LEU 66 HD23 0.19 -0.03 -0.02 -0.04 0.89 0.99 1xl4A1 ALA 67 H -0.04 0.50 0.03 -0.55 8.40 8.35 1xl4A1 ALA 67 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 1xl4A1 ALA 67 HB3 -0.29 0.02 0.14 -0.04 1.41 1.24 1xl4A1 TYR 68 H 0.08 0.49 -0.42 -0.55 8.29 7.89 1xl4A1 TYR 68 HA 0.06 0.02 0.51 -0.75 4.56 4.40 1xl4A1 TYR 68 HB2 0.09 0.20 0.11 -0.04 3.06 3.42 1xl4A1 TYR 68 HB3 0.04 -0.08 -0.03 -0.04 2.98 2.87 1xl4A1 TYR 68 HD2 0.15 -0.00 -0.08 -0.04 7.15 7.19 1xl4A1 TYR 68 HE2 0.19 0.03 -0.00 -0.04 6.85 7.02 1xl4A1 LEU 69 H 0.15 0.36 -0.10 -0.55 8.37 8.23 1xl4A1 LEU 69 HA 0.08 0.17 0.54 -0.75 4.35 4.39 1xl4A1 LEU 69 HB2 0.10 0.14 0.21 -0.04 1.64 2.05 1xl4A1 LEU 69 HB3 0.08 -0.08 0.09 -0.04 1.64 1.69 1xl4A1 LEU 69 HG 0.16 0.32 0.17 -0.04 1.64 2.25 1xl4A1 LEU 69 HD13 0.21 -0.04 -0.06 -0.04 0.93 0.99 1xl4A1 LEU 69 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 1xl4A1 ALA 70 H 0.05 0.39 -0.26 -0.55 8.40 8.03 1xl4A1 ALA 70 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1xl4A1 ALA 70 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1xl4A1 CYS 71 H 0.05 0.29 -0.53 -0.55 8.50 7.77 1xl4A1 CYS 71 HA 0.03 0.06 0.54 -0.75 4.58 4.45 1xl4A1 CYS 71 HB2 0.09 0.18 0.03 -0.04 2.97 3.23 1xl4A1 CYS 71 HB3 0.05 -0.13 0.11 -0.04 2.97 2.97 1xl4A1 GLY 72 H 0.04 0.35 -0.85 -0.55 8.43 7.43 1xl4A1 GLY 72 HA2 0.02 0.06 0.29 -0.51 4.01 3.86 1xl4A1 GLY 72 HA3 0.02 0.01 0.54 -0.51 4.01 4.07 1xl4A1 ASP 73 H 0.01 0.18 0.12 -0.55 8.40 8.16 1xl4A1 ASP 73 HA -0.01 0.11 0.85 -0.75 4.63 4.82 1xl4A1 ASP 73 HB2 -0.01 0.02 0.23 -0.04 2.71 2.91 1xl4A1 ASP 73 HB3 -0.02 0.04 0.07 -0.04 2.70 2.75 1xl4A1 VAL 74 H -0.03 0.27 -0.06 -0.55 8.24 7.87 1xl4A1 VAL 74 HA -0.04 0.22 0.90 -0.75 4.13 4.46 1xl4A1 VAL 74 HB 0.00 -0.06 0.30 -0.04 2.12 2.32 1xl4A1 VAL 74 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1xl4A1 VAL 74 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 1xl4A1 ILE 75 H -0.14 0.05 -0.10 -0.55 8.25 7.50 1xl4A1 ILE 75 HA -0.54 0.25 0.77 -0.75 4.18 3.90 1xl4A1 ILE 75 HB -0.22 -0.10 0.07 -0.04 1.89 1.59 1xl4A1 ILE 75 HG12 -0.19 -0.12 -0.02 -0.04 1.49 1.13 1xl4A1 ILE 75 HG13 -0.24 -0.02 -0.05 -0.04 1.21 0.86 1xl4A1 ILE 75 HG23 -0.76 0.04 -0.10 -0.04 0.93 0.07 1xl4A1 ILE 75 HD13 -0.84 0.01 -0.18 -0.04 0.88 -0.17 1xl4A1 GLU 76 H -0.20 0.52 0.01 -0.55 8.60 8.38 1xl4A1 GLU 76 HA -0.08 -0.10 0.34 -0.75 4.29 3.70 1xl4A1 GLU 76 HB2 -0.07 -0.00 -0.00 -0.04 2.09 1.98 1xl4A1 GLU 76 HB3 -0.07 0.16 -0.02 -0.04 1.99 2.02 1xl4A1 GLU 76 HG2 -0.03 0.05 -0.16 -0.04 2.34 2.16 1xl4A1 GLU 76 HG3 -0.04 -0.14 0.04 -0.04 2.34 2.16 1xl4A1 ASN 77 H -0.04 0.07 0.16 -0.55 8.53 8.17 1xl4A1 ASN 77 HA -0.02 -0.05 0.30 -0.75 4.76 4.23 1xl4A1 ASN 77 HB2 -0.02 0.63 0.04 -0.04 2.88 3.48 1xl4A1 ASN 77 HB3 -0.01 -0.15 0.18 -0.04 2.79 2.77 1xl4A1 ASN 77 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 1xl4A1 ASN 77 HD22 -0.01 0.31 -0.10 -0.04 7.74 7.89 1xl4A1 ALA 78 H -0.06 0.32 -0.17 -0.55 8.40 7.95 1xl4A1 ALA 78 HA -0.01 0.09 0.83 -0.75 4.34 4.50 1xl4A1 ALA 78 HB3 -0.08 0.03 -0.13 -0.04 1.41 1.19 1xl4A1 ARG 79 H 0.01 0.06 0.09 -0.55 8.46 8.07 1xl4A1 ARG 79 HA 0.00 0.15 0.48 -0.75 4.34 4.22 1xl4A1 ARG 79 HB2 0.02 -0.15 0.15 -0.04 1.90 1.89 1xl4A1 ARG 79 HB3 0.02 0.09 0.04 -0.04 1.80 1.90 1xl4A1 ARG 79 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 1xl4A1 ARG 79 HG3 0.02 -0.01 0.07 -0.04 1.67 1.70 1xl4A1 ARG 79 HD2 0.03 0.03 0.02 -0.04 3.22 3.25 1xl4A1 ARG 79 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 1xl4A1 PRO 80 HA 0.00 0.01 0.41 -0.51 4.44 4.35 1xl4A1 PRO 80 HB2 0.01 0.00 0.10 -0.04 2.28 2.34 1xl4A1 PRO 80 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1xl4A1 PRO 80 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1xl4A1 PRO 80 HG3 -0.01 0.09 0.13 -0.04 2.03 2.21 1xl4A1 PRO 80 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 1xl4A1 PRO 80 HD3 -0.00 0.26 0.33 -0.04 3.65 4.19 1xl4A1 GLY 81 H 0.02 0.18 0.13 -0.55 8.43 8.22 1xl4A1 GLY 81 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 1xl4A1 GLY 81 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 1xl4A1 SER 82 H 0.03 0.43 -0.74 -0.55 8.46 7.64 1xl4A1 SER 82 HA 0.07 0.02 0.46 -0.75 4.49 4.29 1xl4A1 SER 82 HB2 0.04 0.10 0.03 -0.04 3.95 4.07 1xl4A1 SER 82 HB3 0.03 0.13 0.12 -0.04 3.93 4.17 1xl4A1 PHE 83 H 0.18 0.15 0.25 -0.55 8.34 8.36 1xl4A1 PHE 83 HA 0.03 0.19 0.55 -0.75 4.62 4.64 1xl4A1 PHE 83 HB2 -0.01 0.12 0.13 -0.04 3.15 3.35 1xl4A1 PHE 83 HB3 -0.05 -0.07 0.17 -0.04 3.06 3.08 1xl4A1 PHE 83 HD2 -0.07 0.02 -0.06 -0.04 7.28 7.12 1xl4A1 PHE 83 HE2 -0.15 0.07 -0.01 -0.04 7.38 7.24 1xl4A1 PHE 83 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 1xl4A1 THR 84 H 0.08 0.10 0.09 -0.55 8.28 8.01 1xl4A1 THR 84 HA -0.38 0.10 0.36 -0.75 4.39 3.72 1xl4A1 THR 84 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 1xl4A1 THR 84 HG23 0.07 0.03 -0.11 -0.04 1.22 1.17 1xl4A1 ASP 85 H 0.00 0.09 -0.29 -0.55 8.40 7.65 1xl4A1 ASP 85 HA 0.13 0.09 0.43 -0.75 4.63 4.52 1xl4A1 ASP 85 HB2 0.02 0.13 0.03 -0.04 2.71 2.84 1xl4A1 ASP 85 HB3 0.03 0.07 -0.00 -0.04 2.70 2.76 1xl4A1 ALA 86 H -0.04 0.27 -0.36 -0.55 8.40 7.72 1xl4A1 ALA 86 HA 0.03 0.08 0.52 -0.75 4.34 4.22 1xl4A1 ALA 86 HB3 0.05 0.04 0.15 -0.04 1.41 1.60 1xl4A1 PHE 87 H -0.24 0.76 -0.05 -0.55 8.34 8.25 1xl4A1 PHE 87 HA -0.29 0.07 0.50 -0.75 4.62 4.14 1xl4A1 PHE 87 HB2 -1.23 0.01 0.04 -0.04 3.15 1.93 1xl4A1 PHE 87 HB3 -0.83 0.09 0.14 -0.04 3.06 2.41 1xl4A1 PHE 87 HD2 -0.63 0.03 -0.16 -0.04 7.28 6.48 1xl4A1 PHE 87 HE2 0.08 0.08 -0.05 -0.04 7.38 7.45 1xl4A1 PHE 87 HZ -0.02 0.00 0.01 -0.04 7.32 7.26 1xl4A1 PHE 88 H -0.10 0.55 -0.09 -0.55 8.34 8.14 1xl4A1 PHE 88 HA -0.11 0.03 0.52 -0.75 4.62 4.30 1xl4A1 PHE 88 HB2 0.08 0.09 0.09 -0.04 3.15 3.37 1xl4A1 PHE 88 HB3 0.07 -0.05 0.07 -0.04 3.06 3.11 1xl4A1 PHE 88 HD2 0.11 -0.03 -0.06 -0.04 7.28 7.27 1xl4A1 PHE 88 HE2 0.22 -0.02 -0.03 -0.04 7.38 7.51 1xl4A1 PHE 88 HZ 0.10 -0.00 -0.01 -0.04 7.32 7.37 1xl4A1 PHE 89 H 0.15 0.23 -0.63 -0.55 8.34 7.53 1xl4A1 PHE 89 HA -0.02 -0.00 0.47 -0.75 4.62 4.31 1xl4A1 PHE 89 HB2 -0.08 0.12 0.10 -0.04 3.15 3.25 1xl4A1 PHE 89 HB3 -0.15 0.14 0.17 -0.04 3.06 3.18 1xl4A1 PHE 89 HD2 -0.44 -0.06 -0.12 -0.04 7.28 6.62 1xl4A1 PHE 89 HE2 -0.48 -0.08 -0.26 -0.04 7.38 6.52 1xl4A1 PHE 89 HZ -0.14 -0.05 -0.10 -0.04 7.32 7.00 1xl4A1 SER 90 H -0.02 0.53 -0.10 -0.55 8.46 8.33 1xl4A1 SER 90 HA -0.18 0.00 0.35 -0.75 4.49 3.91 1xl4A1 SER 90 HB2 0.06 0.11 0.21 -0.04 3.95 4.29 1xl4A1 SER 90 HB3 -0.33 0.13 0.28 -0.04 3.93 3.97 1xl4A1 VAL 91 H -0.36 0.59 -0.04 -0.55 8.24 7.88 1xl4A1 VAL 91 HA -0.26 0.02 0.35 -0.75 4.13 3.49 1xl4A1 VAL 91 HB -0.05 0.03 0.11 -0.04 2.12 2.17 1xl4A1 VAL 91 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 1xl4A1 VAL 91 HG23 -0.48 0.09 0.07 -0.04 0.95 0.58 1xl4A1 GLN 92 H -0.11 0.47 -0.31 -0.55 8.47 7.97 1xl4A1 GLN 92 HA -0.15 -0.04 0.37 -0.75 4.36 3.79 1xl4A1 GLN 92 HB2 -0.13 0.25 0.18 -0.04 2.15 2.41 1xl4A1 GLN 92 HB3 -0.13 -0.24 0.04 -0.04 2.02 1.65 1xl4A1 GLN 92 HG2 0.03 -0.08 0.07 -0.04 2.40 2.37 1xl4A1 GLN 92 HG3 0.08 0.18 0.15 -0.04 2.39 2.75 1xl4A1 GLN 92 HE21 0.19 -0.07 -0.04 -0.04 6.97 7.01 1xl4A1 GLN 92 HE22 0.18 0.05 -0.01 -0.04 7.69 7.88 1xl4A1 THR 93 H -0.38 0.55 -0.37 -0.55 8.28 7.54 1xl4A1 THR 93 HA -0.27 0.01 0.55 -0.75 4.39 3.92 1xl4A1 THR 93 HB -0.41 0.09 0.19 -0.04 4.32 4.15 1xl4A1 THR 93 HG23 -0.19 -0.03 -0.12 -0.04 1.22 0.84 1xl4A1 MET 94 H -0.27 0.80 0.18 -0.55 8.47 8.63 1xl4A1 MET 94 HA -0.20 0.09 0.31 -0.75 4.52 3.96 1xl4A1 MET 94 HB2 -0.33 -0.05 0.08 -0.04 2.15 1.81 1xl4A1 MET 94 HB3 -0.18 0.01 0.08 -0.04 2.03 1.89 1xl4A1 MET 94 HG2 -0.06 0.02 -0.13 -0.04 2.63 2.41 1xl4A1 MET 94 HG3 -0.18 0.03 0.13 -0.04 2.56 2.50 1xl4A1 MET 94 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 1xl4A1 ALA 95 H -0.11 0.65 -0.12 -0.55 8.40 8.27 1xl4A1 ALA 95 HA -0.04 0.10 0.54 -0.75 4.34 4.19 1xl4A1 ALA 95 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.36 1xl4A1 THR 96 H -0.13 0.27 -0.83 -0.55 8.28 7.04 1xl4A1 THR 96 HA -0.12 0.09 0.31 -0.75 4.39 3.92 1xl4A1 THR 96 HB -0.07 -0.08 0.14 -0.04 4.32 4.26 1xl4A1 THR 96 HG23 -0.07 -0.00 -0.26 -0.04 1.22 0.85 1xl4A1 ILE 97 H -0.17 0.13 -0.17 -0.55 8.25 7.49 1xl4A1 ILE 97 HA -0.20 0.10 0.41 -0.75 4.18 3.73 1xl4A1 ILE 97 HB -0.39 -0.12 0.15 -0.04 1.89 1.49 1xl4A1 ILE 97 HG12 -0.17 0.05 -0.04 -0.04 1.49 1.29 1xl4A1 ILE 97 HG13 -0.15 0.03 -0.11 -0.04 1.21 0.93 1xl4A1 ILE 97 HG23 -0.90 -0.02 -0.13 -0.04 0.93 -0.16 1xl4A1 ILE 97 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.66 1xl4A1 GLY 98 H -0.23 0.38 -0.01 -0.55 8.43 8.02 1xl4A1 GLY 98 HA2 -0.11 -0.10 0.17 -0.51 4.01 3.46 1xl4A1 GLY 98 HA3 -0.10 0.11 0.18 -0.51 4.01 3.69 1xl4A1 TYR 99 H -0.16 -0.00 -0.08 -0.55 8.29 7.50 1xl4A1 TYR 99 HA -0.01 0.17 0.34 -0.75 4.56 4.31 1xl4A1 TYR 99 HB2 0.01 -0.20 0.18 -0.04 3.06 3.00 1xl4A1 TYR 99 HB3 0.00 0.03 0.04 -0.04 2.98 3.01 1xl4A1 TYR 99 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1xl4A1 TYR 99 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 1xl4A1 GLY 100 H 0.17 -0.14 0.00 -0.55 8.43 7.92 1xl4A1 GLY 100 HA2 0.07 0.05 0.21 -0.51 4.01 3.83 1xl4A1 GLY 100 HA3 0.07 0.30 0.80 -0.51 4.01 4.67 1xl4A1 LYS 101 H 0.11 -0.04 0.09 -0.55 8.42 8.03 1xl4A1 LYS 101 HA 0.03 0.22 0.68 -0.75 4.32 4.49 1xl4A1 LYS 101 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1xl4A1 LYS 101 HB3 0.04 -0.09 0.12 -0.04 1.79 1.82 1xl4A1 LYS 101 HG2 0.02 0.09 -0.18 -0.04 1.46 1.34 1xl4A1 LYS 101 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1xl4A1 LYS 101 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1xl4A1 LYS 101 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1xl4A1 LYS 101 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1xl4A1 LYS 101 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1xl4A1 LEU 102 H 0.13 -0.12 0.01 -0.55 8.37 7.85 1xl4A1 LEU 102 HA -0.01 0.50 0.49 -0.75 4.35 4.57 1xl4A1 LEU 102 HB2 0.36 -0.10 0.00 -0.04 1.64 1.86 1xl4A1 LEU 102 HB3 0.12 0.03 0.05 -0.04 1.64 1.80 1xl4A1 LEU 102 HG 0.13 -0.12 -0.03 -0.04 1.64 1.57 1xl4A1 LEU 102 HD13 0.22 0.02 -0.10 -0.04 0.93 1.03 1xl4A1 LEU 102 HD23 0.04 0.03 -0.17 -0.04 0.89 0.76 1xl4A1 ILE 103 H 0.09 -0.03 -0.64 -0.55 8.25 7.11 1xl4A1 ILE 103 HA 0.23 -0.06 0.21 -0.75 4.18 3.80 1xl4A1 ILE 103 HB 0.04 0.00 0.01 -0.04 1.89 1.90 1xl4A1 ILE 103 HG12 -0.01 0.09 -0.17 -0.04 1.49 1.35 1xl4A1 ILE 103 HG13 -0.04 0.09 -0.22 -0.04 1.21 1.00 1xl4A1 ILE 103 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.82 1xl4A1 ILE 103 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.77 1xl4A1 PRO 104 HA -0.29 0.18 0.50 -0.51 4.44 4.32 1xl4A1 PRO 104 HB2 0.06 -0.03 -0.10 -0.04 2.28 2.17 1xl4A1 PRO 104 HB3 0.11 -0.05 -0.08 -0.04 2.02 1.96 1xl4A1 PRO 104 HG2 0.18 0.02 -0.02 -0.04 2.03 2.17 1xl4A1 PRO 104 HG3 0.61 0.05 -0.01 -0.04 2.03 2.64 1xl4A1 PRO 104 HD2 0.09 0.10 0.09 -0.04 3.68 3.93 1xl4A1 PRO 104 HD3 0.26 0.06 0.13 -0.04 3.65 4.05 1xl4A1 ILE 105 H -0.03 0.08 0.21 -0.55 8.25 7.96 1xl4A1 ILE 105 HA -0.02 0.03 0.65 -0.75 4.18 4.09 1xl4A1 ILE 105 HB -0.06 -0.02 0.12 -0.04 1.89 1.90 1xl4A1 ILE 105 HG12 -0.09 0.12 -0.58 -0.04 1.49 0.89 1xl4A1 ILE 105 HG13 -0.06 -0.09 -0.20 -0.04 1.21 0.81 1xl4A1 ILE 105 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1xl4A1 ILE 105 HD13 -0.03 -0.02 0.10 -0.04 0.88 0.89 1xl4A1 GLY 106 H 0.01 0.14 0.08 -0.55 8.43 8.11 1xl4A1 GLY 106 HA2 0.01 0.10 0.43 -0.51 4.01 4.04 1xl4A1 GLY 106 HA3 0.02 0.17 0.61 -0.51 4.01 4.29 1xl4A1 PRO 107 HA 0.03 0.05 0.36 -0.51 4.44 4.37 1xl4A1 PRO 107 HB2 0.02 0.04 0.07 -0.04 2.28 2.36 1xl4A1 PRO 107 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1xl4A1 PRO 107 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1xl4A1 PRO 107 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 1xl4A1 PRO 107 HD2 0.02 0.15 0.23 -0.04 3.68 4.03 1xl4A1 PRO 107 HD3 0.02 0.11 0.23 -0.04 3.65 3.97 1xl4A1 LEU 108 H 0.04 0.13 -0.30 -0.55 8.37 7.69 1xl4A1 LEU 108 HA 0.04 0.09 0.48 -0.75 4.35 4.20 1xl4A1 LEU 108 HB2 0.05 0.04 0.14 -0.04 1.64 1.82 1xl4A1 LEU 108 HB3 0.05 0.06 0.00 -0.04 1.64 1.71 1xl4A1 LEU 108 HG 0.02 -0.05 0.04 -0.04 1.64 1.62 1xl4A1 LEU 108 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 1xl4A1 LEU 108 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1xl4A1 ALA 109 H 0.08 0.32 -0.00 -0.55 8.40 8.25 1xl4A1 ALA 109 HA 0.34 0.06 0.44 -0.75 4.34 4.43 1xl4A1 ALA 109 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 1xl4A1 ASN 110 H 0.09 0.44 -0.30 -0.55 8.53 8.21 1xl4A1 ASN 110 HA 0.13 0.04 0.44 -0.75 4.76 4.62 1xl4A1 ASN 110 HB2 0.06 0.05 -0.05 -0.04 2.88 2.89 1xl4A1 ASN 110 HB3 0.06 0.01 -0.01 -0.04 2.79 2.81 1xl4A1 ASN 110 HD21 0.04 -0.01 -0.21 -0.04 7.03 6.80 1xl4A1 ASN 110 HD22 0.05 0.32 -0.31 -0.04 7.74 7.76 1xl4A1 THR 111 H 0.09 0.44 -0.37 -0.55 8.28 7.89 1xl4A1 THR 111 HA 0.05 0.08 0.65 -0.75 4.39 4.41 1xl4A1 THR 111 HB 0.04 0.11 0.13 -0.04 4.32 4.56 1xl4A1 THR 111 HG23 0.03 -0.02 0.03 -0.04 1.22 1.21 1xl4A1 LEU 112 H 0.15 0.37 -0.14 -0.55 8.37 8.20 1xl4A1 LEU 112 HA 0.10 0.07 0.55 -0.75 4.35 4.31 1xl4A1 LEU 112 HB2 0.27 0.17 0.18 -0.04 1.64 2.22 1xl4A1 LEU 112 HB3 -0.11 -0.05 -0.01 -0.04 1.64 1.43 1xl4A1 LEU 112 HG -0.01 0.10 0.02 -0.04 1.64 1.70 1xl4A1 LEU 112 HD13 -0.36 0.01 -0.15 -0.04 0.93 0.39 1xl4A1 LEU 112 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.69 1xl4A1 VAL 113 H 0.24 0.44 -0.08 -0.55 8.24 8.30 1xl4A1 VAL 113 HA 0.11 0.02 0.32 -0.75 4.13 3.84 1xl4A1 VAL 113 HB 0.12 0.07 0.13 -0.04 2.12 2.40 1xl4A1 VAL 113 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1xl4A1 VAL 113 HG23 0.22 0.06 0.02 -0.04 0.95 1.22 1xl4A1 THR 114 H 0.07 0.41 -0.30 -0.55 8.28 7.92 1xl4A1 THR 114 HA 0.02 0.05 0.35 -0.75 4.39 4.05 1xl4A1 THR 114 HB 0.04 0.09 0.12 -0.04 4.32 4.53 1xl4A1 THR 114 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 1xl4A1 LEU 115 H 0.08 0.34 -0.42 -0.55 8.37 7.83 1xl4A1 LEU 115 HA 0.05 0.02 0.50 -0.75 4.35 4.16 1xl4A1 LEU 115 HB2 0.07 0.15 0.19 -0.04 1.64 2.01 1xl4A1 LEU 115 HB3 0.19 0.08 0.18 -0.04 1.64 2.05 1xl4A1 LEU 115 HG 0.16 -0.05 -0.05 -0.04 1.64 1.66 1xl4A1 LEU 115 HD13 0.04 -0.01 0.06 -0.04 0.93 0.97 1xl4A1 LEU 115 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1xl4A1 GLU 116 H 0.07 0.93 0.04 -0.55 8.60 9.09 1xl4A1 GLU 116 HA -0.40 -0.03 0.45 -0.75 4.29 3.55 1xl4A1 GLU 116 HB2 -0.69 -0.02 0.08 -0.04 2.09 1.42 1xl4A1 GLU 116 HB3 -0.18 0.09 0.09 -0.04 1.99 1.95 1xl4A1 GLU 116 HG2 -0.38 0.03 -0.21 -0.04 2.34 1.75 1xl4A1 GLU 116 HG3 -0.86 -0.06 0.08 -0.04 2.34 1.46 1xl4A1 ALA 117 H -0.06 0.53 -0.38 -0.55 8.40 7.95 1xl4A1 ALA 117 HA -0.10 0.11 0.45 -0.75 4.34 4.05 1xl4A1 ALA 117 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 1xl4A1 LEU 118 H -0.02 0.36 -0.20 -0.55 8.37 7.96 1xl4A1 LEU 118 HA -0.02 0.04 0.51 -0.75 4.35 4.13 1xl4A1 LEU 118 HB2 0.00 0.08 0.18 -0.04 1.64 1.86 1xl4A1 LEU 118 HB3 0.01 0.12 0.18 -0.04 1.64 1.92 1xl4A1 LEU 118 HG 0.00 -0.06 -0.05 -0.04 1.64 1.48 1xl4A1 LEU 118 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.94 1xl4A1 LEU 118 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1xl4A1 CYS 119 H -0.02 0.49 -0.10 -0.55 8.50 8.32 1xl4A1 CYS 119 HA 0.01 -0.01 0.44 -0.75 4.58 4.27 1xl4A1 CYS 119 HB2 -0.10 0.12 0.17 -0.04 2.97 3.12 1xl4A1 CYS 119 HB3 0.03 -0.05 0.02 -0.04 2.97 2.93 1xl4A1 GLY 120 H -0.09 0.59 -0.07 -0.55 8.43 8.31 1xl4A1 GLY 120 HA2 -0.02 -0.05 0.45 -0.51 4.01 3.88 1xl4A1 GLY 120 HA3 -0.06 0.30 0.36 -0.51 4.01 4.10 1xl4A1 MET 121 H -0.03 0.38 -0.38 -0.55 8.47 7.90 1xl4A1 MET 121 HA -0.02 0.03 0.44 -0.75 4.52 4.22 1xl4A1 MET 121 HB2 -0.02 0.16 0.18 -0.04 2.15 2.43 1xl4A1 MET 121 HB3 -0.02 0.11 0.26 -0.04 2.03 2.35 1xl4A1 MET 121 HG2 -0.01 -0.04 0.05 -0.04 2.63 2.59 1xl4A1 MET 121 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.52 1xl4A1 MET 121 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1xl4A1 LEU 122 H -0.01 0.75 0.06 -0.55 8.37 8.63 1xl4A1 LEU 122 HA -0.00 -0.01 0.44 -0.75 4.35 4.02 1xl4A1 LEU 122 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 1xl4A1 LEU 122 HB3 0.00 -0.09 0.07 -0.04 1.64 1.58 1xl4A1 LEU 122 HG -0.00 0.33 0.13 -0.04 1.64 2.06 1xl4A1 LEU 122 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1xl4A1 LEU 122 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1xl4A1 GLY 123 H 0.00 0.78 -0.22 -0.55 8.43 8.46 1xl4A1 GLY 123 HA2 0.03 -0.08 0.38 -0.51 4.01 3.83 1xl4A1 GLY 123 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 1xl4A1 LEU 124 H 0.00 0.67 -0.14 -0.55 8.37 8.35 1xl4A1 LEU 124 HA 0.01 -0.02 0.41 -0.75 4.35 3.99 1xl4A1 LEU 124 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1xl4A1 LEU 124 HB3 -0.00 0.18 0.21 -0.04 1.64 1.98 1xl4A1 LEU 124 HG 0.00 -0.03 -0.31 -0.04 1.64 1.26 1xl4A1 LEU 124 HD13 0.00 -0.02 0.02 -0.04 0.93 0.88 1xl4A1 LEU 124 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1xl4A1 ALA 125 H 0.01 0.48 -0.14 -0.55 8.40 8.20 1xl4A1 ALA 125 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1xl4A1 ALA 125 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1xl4A1 VAL 126 H 0.02 0.69 -0.07 -0.55 8.24 8.33 1xl4A1 VAL 126 HA 0.04 0.00 0.48 -0.75 4.13 3.89 1xl4A1 VAL 126 HB 0.04 0.11 0.19 -0.04 2.12 2.41 1xl4A1 VAL 126 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.87 1xl4A1 VAL 126 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1xl4A1 ALA 127 H 0.04 0.73 0.02 -0.55 8.40 8.66 1xl4A1 ALA 127 HA 0.12 -0.06 0.37 -0.75 4.34 4.01 1xl4A1 ALA 127 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1xl4A1 ALA 128 H 0.05 0.59 -0.36 -0.55 8.40 8.13 1xl4A1 ALA 128 HA 0.07 0.00 0.50 -0.75 4.34 4.15 1xl4A1 ALA 128 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1xl4A1 SER 129 H 0.07 0.48 -0.12 -0.55 8.46 8.34 1xl4A1 SER 129 HA 0.09 0.01 0.47 -0.75 4.49 4.30 1xl4A1 SER 129 HB2 0.08 0.09 0.31 -0.04 3.95 4.39 1xl4A1 SER 129 HB3 0.09 -0.08 0.06 -0.04 3.93 3.96 1xl4A1 LEU 130 H 0.13 0.60 0.06 -0.55 8.37 8.61 1xl4A1 LEU 130 HA 0.07 -0.01 0.33 -0.75 4.35 3.99 1xl4A1 LEU 130 HB2 0.32 0.08 0.10 -0.04 1.64 2.10 1xl4A1 LEU 130 HB3 0.22 0.02 -0.05 -0.04 1.64 1.79 1xl4A1 LEU 130 HG 0.16 0.13 0.01 -0.04 1.64 1.90 1xl4A1 LEU 130 HD13 0.24 -0.02 -0.06 -0.04 0.93 1.04 1xl4A1 LEU 130 HD23 0.21 -0.02 -0.03 -0.04 0.89 1.01 1xl4A1 ILE 131 H 0.13 0.53 -0.23 -0.55 8.25 8.13 1xl4A1 ILE 131 HA -0.11 -0.01 0.33 -0.75 4.18 3.64 1xl4A1 ILE 131 HB 0.02 0.10 0.15 -0.04 1.89 2.12 1xl4A1 ILE 131 HG12 0.51 -0.09 0.03 -0.04 1.49 1.91 1xl4A1 ILE 131 HG13 0.33 0.22 0.14 -0.04 1.21 1.86 1xl4A1 ILE 131 HG23 -0.33 -0.02 -0.12 -0.04 0.93 0.42 1xl4A1 ILE 131 HD13 0.15 -0.04 -0.03 -0.04 0.88 0.92 1xl4A1 TYR 132 H 0.09 0.52 -0.20 -0.55 8.29 8.16 1xl4A1 TYR 132 HA -0.09 0.01 0.47 -0.75 4.56 4.20 1xl4A1 TYR 132 HB2 0.02 0.02 0.16 -0.04 3.06 3.22 1xl4A1 TYR 132 HB3 0.02 0.07 0.21 -0.04 2.98 3.24 1xl4A1 TYR 132 HD2 0.11 -0.00 -0.06 -0.04 7.15 7.15 1xl4A1 TYR 132 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.88 1xl4A1 ALA 133 H 0.10 0.73 0.03 -0.55 8.40 8.72 1xl4A1 ALA 133 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1xl4A1 ALA 133 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1xl4A1 ARG 134 H -0.19 0.71 -0.07 -0.55 8.46 8.36 1xl4A1 ARG 134 HA -0.20 0.07 0.42 -0.75 4.34 3.87 1xl4A1 ARG 134 HB2 -0.39 0.08 0.10 -0.04 1.90 1.66 1xl4A1 ARG 134 HB3 -0.55 -0.07 0.05 -0.04 1.80 1.19 1xl4A1 ARG 134 HG2 -0.60 0.14 0.13 -0.04 1.67 1.29 1xl4A1 ARG 134 HG3 -0.45 -0.04 0.07 -0.04 1.67 1.21 1xl4A1 ARG 134 HD2 -1.47 0.22 -0.00 -0.04 3.22 1.92 1xl4A1 ARG 134 HD3 -1.40 -0.08 -0.19 -0.04 3.22 1.50 1xl4A1 PHE 135 H -0.02 0.34 -0.61 -0.55 8.34 7.50 1xl4A1 PHE 135 HA 0.03 -0.03 0.51 -0.75 4.62 4.38 1xl4A1 PHE 135 HB2 -0.27 0.30 0.27 -0.04 3.15 3.41 1xl4A1 PHE 135 HB3 -0.14 -0.10 0.08 -0.04 3.06 2.86 1xl4A1 PHE 135 HD2 0.16 -0.01 -0.05 -0.04 7.28 7.34 1xl4A1 PHE 135 HE2 -0.07 -0.07 -0.01 -0.04 7.38 7.19 1xl4A1 PHE 135 HZ -0.15 -0.08 -0.01 -0.04 7.32 7.05 1xl4A1 THR 136 H -0.09 0.49 -0.21 -0.55 8.28 7.91 1xl4A1 THR 136 HA -0.08 0.14 0.88 -0.75 4.39 4.57 1xl4A1 THR 136 HB -0.03 -0.08 0.23 -0.04 4.32 4.40 1xl4A1 THR 136 HG23 -0.37 0.04 -0.03 -0.04 1.22 0.82 1xl4A1 ARG 137 H -0.08 0.27 -0.51 -0.55 8.46 7.59 1xl4A1 ARG 137 HA -0.07 0.14 0.83 -0.75 4.34 4.49 1xl4A1 ARG 137 HB2 -0.11 0.05 0.18 -0.04 1.90 1.99 1xl4A1 ARG 137 HB3 -0.07 -0.09 0.14 -0.04 1.80 1.74 1xl4A1 ARG 137 HG2 -0.04 -0.05 -0.13 -0.04 1.67 1.41 1xl4A1 ARG 137 HG3 -0.07 0.23 -0.29 -0.04 1.67 1.50 1xl4A1 ARG 137 HD2 -0.11 -0.11 -0.18 -0.04 3.22 2.78 1xl4A1 ARG 137 HD3 -0.14 0.13 -0.01 -0.04 3.22 3.16 1xl4A1 PRO 138 HA -0.41 0.00 0.47 -0.51 4.44 3.99 1xl4A1 PRO 138 HB2 -1.02 0.01 -0.10 -0.04 2.28 1.13 1xl4A1 PRO 138 HB3 -2.38 -0.04 0.08 -0.04 2.02 -0.37 1xl4A1 PRO 138 HG2 -0.47 -0.01 0.00 -0.04 2.03 1.51 1xl4A1 PRO 138 HG3 -0.45 0.18 0.06 -0.04 2.03 1.78 1xl4A1 PRO 138 HD2 -0.20 0.13 -0.07 -0.04 3.68 3.50 1xl4A1 PRO 138 HD3 -0.16 -0.00 -0.60 -0.04 3.65 2.85 1xl4A1 THR 139 H -0.26 0.06 0.21 -0.55 8.28 7.73 1xl4A1 THR 139 HA -0.11 0.18 0.69 -0.75 4.39 4.39 1xl4A1 THR 139 HB -0.03 -0.12 0.17 -0.04 4.32 4.29 1xl4A1 THR 139 HG23 -0.07 0.04 0.09 -0.04 1.22 1.24 1xl4A1 ALA 140 H -0.02 0.20 0.19 -0.55 8.40 8.22 1xl4A1 ALA 140 HA 0.20 0.14 0.40 -0.75 4.34 4.33 1xl4A1 ALA 140 HB3 0.15 0.00 -0.10 -0.04 1.41 1.43 1xl4A1 GLY 141 H 0.03 0.03 -0.22 -0.55 8.43 7.73 1xl4A1 GLY 141 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1xl4A1 GLY 141 HA3 0.07 0.05 0.29 -0.51 4.01 3.92 1xl4A1 VAL 142 H -0.03 0.10 -0.13 -0.55 8.24 7.63 1xl4A1 VAL 142 HA -0.17 0.32 1.03 -0.75 4.13 4.56 1xl4A1 VAL 142 HB -0.27 -0.07 -0.08 -0.04 2.12 1.66 1xl4A1 VAL 142 HG13 -0.77 0.01 -0.27 -0.04 0.97 -0.11 1xl4A1 VAL 142 HG23 -0.27 0.01 -0.37 -0.04 0.95 0.27 1xl4A1 LEU 143 H -0.31 0.71 0.29 -0.55 8.37 8.51 1xl4A1 LEU 143 HA -0.10 0.13 0.83 -0.75 4.35 4.45 1xl4A1 LEU 143 HB2 -0.24 -0.01 -0.04 -0.04 1.64 1.31 1xl4A1 LEU 143 HB3 -0.56 -0.06 0.08 -0.04 1.64 1.06 1xl4A1 LEU 143 HG -0.29 0.07 -0.33 -0.04 1.64 1.05 1xl4A1 LEU 143 HD13 0.11 -0.03 0.03 -0.04 0.93 1.01 1xl4A1 LEU 143 HD23 -0.42 -0.02 -0.07 -0.04 0.89 0.34 1xl4A1 PHE 144 H 0.16 0.17 0.16 -0.55 8.34 8.28 1xl4A1 PHE 144 HA 0.01 0.24 0.97 -0.75 4.62 5.08 1xl4A1 PHE 144 HB2 -0.71 -0.02 0.05 -0.04 3.15 2.42 1xl4A1 PHE 144 HB3 -0.52 0.11 0.00 -0.04 3.06 2.61 1xl4A1 PHE 144 HD2 -0.03 0.00 -0.09 -0.04 7.28 7.12 1xl4A1 PHE 144 HE2 0.04 -0.03 -0.22 -0.04 7.38 7.13 1xl4A1 PHE 144 HZ 0.08 -0.05 -0.49 -0.04 7.32 6.82 1xl4A1 SER 145 H 0.22 0.38 0.29 -0.55 8.46 8.80 1xl4A1 SER 145 HA 0.33 0.00 0.45 -0.75 4.49 4.52 1xl4A1 SER 145 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 1xl4A1 SER 145 HB3 -0.54 -0.00 0.16 -0.04 3.93 3.51 1xl4A1 SER 146 H 0.84 0.09 0.19 -0.55 8.46 9.03 1xl4A1 SER 146 HA 0.24 0.08 0.37 -0.75 4.49 4.42 1xl4A1 SER 146 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 1xl4A1 SER 146 HB3 -0.23 -0.03 0.16 -0.04 3.93 3.79 1xl4A1 ARG 147 H 0.28 0.03 -0.30 -0.55 8.46 7.92 1xl4A1 ARG 147 HA 0.16 0.21 0.98 -0.75 4.34 4.94 1xl4A1 ARG 147 HB2 0.02 -0.06 -0.09 -0.04 1.90 1.73 1xl4A1 ARG 147 HB3 -0.04 0.15 0.11 -0.04 1.80 1.98 1xl4A1 ARG 147 HG2 0.11 -0.17 -0.49 -0.04 1.67 1.07 1xl4A1 ARG 147 HG3 0.04 -0.01 -0.10 -0.04 1.67 1.55 1xl4A1 ARG 147 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1xl4A1 ARG 147 HD3 0.09 0.08 0.08 -0.04 3.22 3.43 1xl4A1 MET 148 H -0.23 0.83 0.44 -0.55 8.47 8.97 1xl4A1 MET 148 HA -0.20 0.20 0.97 -0.75 4.52 4.75 1xl4A1 MET 148 HB2 -0.46 -0.06 0.02 -0.04 2.15 1.60 1xl4A1 MET 148 HB3 -0.47 0.03 0.14 -0.04 2.03 1.69 1xl4A1 MET 148 HG2 -1.12 0.02 -0.13 -0.04 2.63 1.35 1xl4A1 MET 148 HG3 -1.29 0.01 -0.15 -0.04 2.56 1.08 1xl4A1 MET 148 HE3 -0.34 0.01 -0.22 -0.04 2.10 1.50 1xl4A1 VAL 149 H -0.29 0.57 0.37 -0.55 8.24 8.34 1xl4A1 VAL 149 HA -0.40 0.06 0.70 -0.75 4.13 3.73 1xl4A1 VAL 149 HB -0.45 0.14 -0.11 -0.04 2.12 1.67 1xl4A1 VAL 149 HG13 -0.79 -0.01 -0.46 -0.04 0.97 -0.34 1xl4A1 VAL 149 HG23 -0.37 -0.03 -0.23 -0.04 0.95 0.28 1xl4A1 ILE 150 H -0.42 0.34 0.10 -0.55 8.25 7.72 1xl4A1 ILE 150 HA -0.31 0.50 0.93 -0.75 4.18 4.55 1xl4A1 ILE 150 HB -0.76 -0.11 0.11 -0.04 1.89 1.09 1xl4A1 ILE 150 HG12 -0.49 0.04 -0.15 -0.04 1.49 0.85 1xl4A1 ILE 150 HG13 -0.81 -0.06 -0.38 -0.04 1.21 -0.07 1xl4A1 ILE 150 HG23 -0.25 -0.01 -0.24 -0.04 0.93 0.39 1xl4A1 ILE 150 HD13 -1.47 0.00 -0.14 -0.04 0.88 -0.77 1xl4A1 SER 151 H -0.15 0.60 0.28 -0.55 8.46 8.65 1xl4A1 SER 151 HA -0.08 0.04 0.58 -0.75 4.49 4.28 1xl4A1 SER 151 HB2 -0.16 -0.09 0.10 -0.04 3.95 3.76 1xl4A1 SER 151 HB3 -0.45 0.14 -0.19 -0.04 3.93 3.39 1xl4A1 ASP 152 H 0.07 0.13 0.09 -0.55 8.40 8.14 1xl4A1 ASP 152 HA 0.06 0.32 0.32 -0.75 4.63 4.58 1xl4A1 ASP 152 HB2 0.09 0.02 0.08 -0.04 2.71 2.85 1xl4A1 ASP 152 HB3 0.05 -0.11 -0.16 -0.04 2.70 2.44 1xl4A1 PHE 153 H 0.13 0.61 0.22 -0.55 8.34 8.75 1xl4A1 PHE 153 HA 0.03 0.10 0.70 -0.75 4.62 4.69 1xl4A1 PHE 153 HB2 0.03 0.09 -0.08 -0.04 3.15 3.14 1xl4A1 PHE 153 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 1xl4A1 PHE 153 HD2 0.03 0.02 -0.02 -0.04 7.28 7.26 1xl4A1 PHE 153 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 1xl4A1 PHE 153 HZ 0.05 0.01 -0.01 -0.04 7.32 7.32 1xl4A1 GLU 154 H -0.41 0.18 0.10 -0.55 8.60 7.93 1xl4A1 GLU 154 HA -0.29 0.04 0.33 -0.75 4.29 3.61 1xl4A1 GLU 154 HB2 -0.29 0.22 0.07 -0.04 2.09 2.05 1xl4A1 GLU 154 HB3 -0.23 0.01 0.21 -0.04 1.99 1.93 1xl4A1 GLU 154 HG2 -2.20 -0.08 -0.22 -0.04 2.34 -0.20 1xl4A1 GLU 154 HG3 -0.52 0.04 -0.05 -0.04 2.34 1.77 1xl4A1 GLY 155 H -0.07 0.02 -0.30 -0.55 8.43 7.53 1xl4A1 GLY 155 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.67 1xl4A1 GLY 155 HA3 -0.03 0.11 0.36 -0.51 4.01 3.93 1xl4A1 LYS 156 H 0.00 0.27 -0.41 -0.55 8.42 7.72 1xl4A1 LYS 156 HA 0.02 0.24 0.94 -0.75 4.32 4.77 1xl4A1 LYS 156 HB2 0.02 0.05 -0.04 -0.04 1.87 1.86 1xl4A1 LYS 156 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 1xl4A1 LYS 156 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 1xl4A1 LYS 156 HG3 -0.00 0.07 -0.37 -0.04 1.46 1.12 1xl4A1 LYS 156 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1xl4A1 LYS 156 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.47 1xl4A1 LYS 156 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1xl4A1 LYS 156 HE3 -0.00 0.06 -0.03 -0.04 2.99 2.98 1xl4A1 PRO 157 HA 0.00 -0.02 0.14 -0.51 4.44 4.06 1xl4A1 PRO 157 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1xl4A1 PRO 157 HB3 0.02 0.02 -0.01 -0.04 2.02 2.00 1xl4A1 PRO 157 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1xl4A1 PRO 157 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 1xl4A1 PRO 157 HD2 0.04 0.17 0.21 -0.04 3.68 4.06 1xl4A1 PRO 157 HD3 0.03 0.17 0.19 -0.04 3.65 3.99 1xl4A1 THR 158 H -0.04 0.41 0.26 -0.55 8.28 8.36 1xl4A1 THR 158 HA -0.05 0.17 1.00 -0.75 4.39 4.75 1xl4A1 THR 158 HB 0.03 0.05 0.05 -0.04 4.32 4.41 1xl4A1 THR 158 HG23 -0.01 0.01 -0.39 -0.04 1.22 0.79 1xl4A1 LEU 159 H -0.04 0.51 0.24 -0.55 8.37 8.54 1xl4A1 LEU 159 HA -0.27 0.16 0.71 -0.75 4.35 4.19 1xl4A1 LEU 159 HB2 -0.12 -0.03 0.06 -0.04 1.64 1.51 1xl4A1 LEU 159 HB3 0.05 -0.02 0.16 -0.04 1.64 1.80 1xl4A1 LEU 159 HG -0.29 0.03 -0.26 -0.04 1.64 1.08 1xl4A1 LEU 159 HD13 -0.57 0.02 -0.07 -0.04 0.93 0.27 1xl4A1 LEU 159 HD23 -0.47 -0.01 -0.13 -0.04 0.89 0.24 1xl4A1 MET 160 H -0.22 0.69 0.51 -0.55 8.47 8.90 1xl4A1 MET 160 HA -0.08 0.32 1.06 -0.75 4.52 5.07 1xl4A1 MET 160 HB2 -0.01 -0.06 0.00 -0.04 2.15 2.04 1xl4A1 MET 160 HB3 0.07 -0.00 0.06 -0.04 2.03 2.12 1xl4A1 MET 160 HG2 -0.08 -0.01 -0.23 -0.04 2.63 2.26 1xl4A1 MET 160 HG3 -0.08 0.15 -0.46 -0.04 2.56 2.12 1xl4A1 MET 160 HE3 0.01 -0.01 -0.16 -0.04 2.10 1.90 1xl4A1 MET 161 H -0.08 0.63 0.40 -0.55 8.47 8.88 1xl4A1 MET 161 HA 0.11 0.16 0.53 -0.75 4.52 4.57 1xl4A1 MET 161 HB2 -0.04 0.05 0.13 -0.04 2.15 2.25 1xl4A1 MET 161 HB3 -0.25 0.08 0.02 -0.04 2.03 1.84 1xl4A1 MET 161 HG2 0.01 0.02 -0.20 -0.04 2.63 2.43 1xl4A1 MET 161 HG3 -0.10 -0.04 -0.21 -0.04 2.56 2.16 1xl4A1 MET 161 HE3 0.34 0.02 -0.17 -0.04 2.10 2.25 1xl4A1 ARG 162 H -0.28 0.24 0.28 -0.55 8.46 8.14 1xl4A1 ARG 162 HA -0.25 0.16 0.90 -0.75 4.34 4.40 1xl4A1 ARG 162 HB2 -0.21 0.04 0.06 -0.04 1.90 1.76 1xl4A1 ARG 162 HB3 -0.50 -0.05 -0.02 -0.04 1.80 1.19 1xl4A1 ARG 162 HG2 -1.73 -0.03 -0.04 -0.04 1.67 -0.18 1xl4A1 ARG 162 HG3 -1.23 0.01 -0.11 -0.04 1.67 0.29 1xl4A1 ARG 162 HD2 -0.53 -0.06 -0.12 -0.04 3.22 2.46 1xl4A1 ARG 162 HD3 -0.77 -0.06 -0.12 -0.04 3.22 2.23 1xl4A1 LEU 163 H 0.00 0.53 0.39 -0.55 8.37 8.75 1xl4A1 LEU 163 HA -0.07 0.49 1.10 -0.75 4.35 5.12 1xl4A1 LEU 163 HB2 -0.14 -0.08 -0.06 -0.04 1.64 1.31 1xl4A1 LEU 163 HB3 -0.39 0.03 -0.04 -0.04 1.64 1.19 1xl4A1 LEU 163 HG -0.29 0.04 -0.29 -0.04 1.64 1.06 1xl4A1 LEU 163 HD13 -0.39 -0.01 -0.17 -0.04 0.93 0.32 1xl4A1 LEU 163 HD23 -0.63 -0.00 -0.22 -0.04 0.89 -0.00 1xl4A1 ALA 164 H -0.27 0.47 0.32 -0.55 8.40 8.37 1xl4A1 ALA 164 HA -0.08 0.19 0.98 -0.75 4.34 4.68 1xl4A1 ALA 164 HB3 -0.72 0.00 -0.05 -0.04 1.41 0.61 1xl4A1 ASN 165 H -0.49 0.58 0.15 -0.55 8.53 8.22 1xl4A1 ASN 165 HA -0.22 0.15 0.78 -0.75 4.76 4.72 1xl4A1 ASN 165 HB2 -1.07 -0.13 -0.14 -0.04 2.88 1.50 1xl4A1 ASN 165 HB3 -0.44 0.20 0.02 -0.04 2.79 2.53 1xl4A1 ASN 165 HD21 -0.18 0.17 0.13 -0.04 7.03 7.11 1xl4A1 ASN 165 HD22 -0.33 0.08 0.14 -0.04 7.74 7.59 1xl4A1 LEU 166 H -0.10 0.74 0.32 -0.55 8.37 8.79 1xl4A1 LEU 166 HA -0.14 0.13 0.69 -0.75 4.35 4.28 1xl4A1 LEU 166 HB2 -0.05 0.01 0.02 -0.04 1.64 1.58 1xl4A1 LEU 166 HB3 -0.06 -0.05 0.12 -0.04 1.64 1.61 1xl4A1 LEU 166 HG -0.17 0.03 -0.24 -0.04 1.64 1.23 1xl4A1 LEU 166 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1xl4A1 LEU 166 HD23 -0.18 0.01 -0.11 -0.04 0.89 0.57 1xl4A1 ARG 167 H -0.05 0.17 -0.16 -0.55 8.46 7.87 1xl4A1 ARG 167 HA -0.02 0.16 0.95 -0.75 4.34 4.67 1xl4A1 ARG 167 HB2 0.13 0.15 0.04 -0.04 1.90 2.17 1xl4A1 ARG 167 HB3 0.02 -0.20 0.13 -0.04 1.80 1.72 1xl4A1 ARG 167 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1xl4A1 ARG 167 HG3 0.07 -0.03 -0.19 -0.04 1.67 1.48 1xl4A1 ARG 167 HD2 0.09 -0.00 -0.04 -0.04 3.22 3.22 1xl4A1 ARG 167 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 1xl4A1 ILE 168 H -0.03 0.07 0.17 -0.55 8.25 7.91 1xl4A1 ILE 168 HA -0.06 0.15 0.51 -0.75 4.18 4.03 1xl4A1 ILE 168 HB -0.04 -0.04 0.09 -0.04 1.89 1.86 1xl4A1 ILE 168 HG12 -0.04 0.03 0.01 -0.04 1.49 1.46 1xl4A1 ILE 168 HG13 -0.04 -0.03 0.09 -0.04 1.21 1.18 1xl4A1 ILE 168 HG23 -0.04 -0.00 -0.01 -0.04 0.93 0.83 1xl4A1 ILE 168 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.84 1xl4A1 GLU 169 H -0.02 -0.04 -0.01 -0.55 8.60 7.99 1xl4A1 GLU 169 HA -0.04 0.06 0.51 -0.75 4.29 4.07 1xl4A1 GLU 169 HB2 0.09 -0.02 0.05 -0.04 2.09 2.17 1xl4A1 GLU 169 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 1xl4A1 GLU 169 HG2 -0.10 0.07 0.03 -0.04 2.34 2.30 1xl4A1 GLU 169 HG3 -0.06 0.02 0.01 -0.04 2.34 2.28 1xl4A1 GLN 170 H -0.05 0.05 0.17 -0.55 8.47 8.09 1xl4A1 GLN 170 HA -0.13 0.32 0.73 -0.75 4.36 4.53 1xl4A1 GLN 170 HB2 -0.03 -0.08 -0.00 -0.04 2.15 1.99 1xl4A1 GLN 170 HB3 -0.04 0.03 -0.14 -0.04 2.02 1.83 1xl4A1 GLN 170 HG2 -0.08 0.04 -0.07 -0.04 2.40 2.25 1xl4A1 GLN 170 HG3 -0.05 0.01 0.04 -0.04 2.39 2.35 1xl4A1 GLN 170 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1xl4A1 GLN 170 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.60 1xl4A1 ILE 171 H -0.03 0.61 0.30 -0.55 8.25 8.58 1xl4A1 ILE 171 HA -0.12 0.15 0.89 -0.75 4.18 4.35 1xl4A1 ILE 171 HB 0.41 -0.04 0.08 -0.04 1.89 2.30 1xl4A1 ILE 171 HG12 -0.79 -0.06 -0.15 -0.04 1.49 0.45 1xl4A1 ILE 171 HG13 -0.29 0.04 -0.10 -0.04 1.21 0.83 1xl4A1 ILE 171 HG23 0.25 -0.00 -0.36 -0.04 0.93 0.78 1xl4A1 ILE 171 HD13 0.33 0.03 -0.11 -0.04 0.88 1.09 1xl4A1 ILE 172 H 0.09 0.74 0.35 -0.55 8.25 8.88 1xl4A1 ILE 172 HA 0.07 0.23 1.16 -0.75 4.18 4.88 1xl4A1 ILE 172 HB 0.05 0.06 0.21 -0.04 1.89 2.17 1xl4A1 ILE 172 HG12 0.20 0.11 0.11 -0.04 1.49 1.86 1xl4A1 ILE 172 HG13 0.12 -0.01 -0.23 -0.04 1.21 1.05 1xl4A1 ILE 172 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 1xl4A1 ILE 172 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 1xl4A1 GLU 173 H 0.02 0.42 0.36 -0.55 8.60 8.85 1xl4A1 GLU 173 HA 0.01 0.01 0.37 -0.75 4.29 3.91 1xl4A1 GLU 173 HB2 0.05 0.09 -0.14 -0.04 2.09 2.05 1xl4A1 GLU 173 HB3 0.02 0.00 0.24 -0.04 1.99 2.21 1xl4A1 GLU 173 HG2 0.00 0.00 0.06 -0.04 2.34 2.36 1xl4A1 GLU 173 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1xl4A1 ALA 174 H 0.01 0.32 -0.06 -0.55 8.40 8.12 1xl4A1 ALA 174 HA -0.17 0.40 0.87 -0.75 4.34 4.69 1xl4A1 ALA 174 HB3 0.02 -0.03 -0.05 -0.04 1.41 1.31 1xl4A1 ASP 175 H -0.29 0.56 0.43 -0.55 8.40 8.55 1xl4A1 ASP 175 HA 0.27 0.13 0.79 -0.75 4.63 5.07 1xl4A1 ASP 175 HB2 0.13 0.12 0.21 -0.04 2.71 3.13 1xl4A1 ASP 175 HB3 0.07 -0.02 -0.08 -0.04 2.70 2.62 1xl4A1 VAL 176 H 0.18 0.57 0.35 -0.55 8.24 8.79 1xl4A1 VAL 176 HA 0.11 0.34 1.26 -0.75 4.13 5.08 1xl4A1 VAL 176 HB -0.10 -0.04 -0.17 -0.04 2.12 1.78 1xl4A1 VAL 176 HG13 -0.34 -0.02 -0.09 -0.04 0.97 0.48 1xl4A1 VAL 176 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.75 1xl4A1 HIS 177 H 0.20 0.68 0.38 -0.55 8.41 9.13 1xl4A1 HIS 177 HA 0.04 0.16 1.00 -0.75 4.63 5.08 1xl4A1 HIS 177 HB2 0.06 0.04 0.15 -0.04 3.26 3.47 1xl4A1 HIS 177 HB3 0.07 -0.02 -0.04 -0.04 3.20 3.16 1xl4A1 HIS 177 HD2 0.06 -0.03 -0.07 -0.04 6.97 6.88 1xl4A1 HIS 177 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 1xl4A1 LEU 178 H -0.05 0.25 0.14 -0.55 8.37 8.16 1xl4A1 LEU 178 HA 0.10 0.33 1.01 -0.75 4.35 5.03 1xl4A1 LEU 178 HB2 -0.00 -0.03 -0.11 -0.04 1.64 1.45 1xl4A1 LEU 178 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 1xl4A1 LEU 178 HG 0.07 -0.02 -0.24 -0.04 1.64 1.41 1xl4A1 LEU 178 HD13 0.10 0.04 -0.16 -0.04 0.93 0.87 1xl4A1 LEU 178 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.56 1xl4A1 VAL 179 H 0.11 0.88 0.31 -0.55 8.24 8.99 1xl4A1 VAL 179 HA 0.06 0.26 1.16 -0.75 4.13 4.86 1xl4A1 VAL 179 HB 0.10 -0.03 0.05 -0.04 2.12 2.20 1xl4A1 VAL 179 HG13 0.18 0.02 -0.27 -0.04 0.97 0.85 1xl4A1 VAL 179 HG23 0.21 -0.01 -0.23 -0.04 0.95 0.88 1xl4A1 LEU 180 H 0.01 0.68 0.34 -0.55 8.37 8.85 1xl4A1 LEU 180 HA -0.50 0.23 0.83 -0.75 4.35 4.16 1xl4A1 LEU 180 HB2 -0.17 -0.03 0.05 -0.04 1.64 1.45 1xl4A1 LEU 180 HB3 -0.05 0.02 0.20 -0.04 1.64 1.76 1xl4A1 LEU 180 HG -0.18 0.00 -0.38 -0.04 1.64 1.04 1xl4A1 LEU 180 HD13 -0.57 0.03 -0.04 -0.04 0.93 0.30 1xl4A1 LEU 180 HD23 -0.27 -0.01 -0.13 -0.04 0.89 0.43 1xl4A1 VAL 181 H -0.45 0.64 0.32 -0.55 8.24 8.20 1xl4A1 VAL 181 HA -0.35 0.30 0.98 -0.75 4.13 4.31 1xl4A1 VAL 181 HB -0.31 -0.06 0.10 -0.04 2.12 1.81 1xl4A1 VAL 181 HG13 -0.50 0.00 -0.20 -0.04 0.97 0.23 1xl4A1 VAL 181 HG23 -0.65 0.01 -0.30 -0.04 0.95 -0.03 1xl4A1 ARG 182 H -0.12 0.45 0.22 -0.55 8.46 8.45 1xl4A1 ARG 182 HA -0.10 0.32 0.69 -0.75 4.34 4.49 1xl4A1 ARG 182 HB2 -0.07 0.09 -0.00 -0.04 1.90 1.88 1xl4A1 ARG 182 HB3 -0.14 -0.10 -0.26 -0.04 1.80 1.25 1xl4A1 ARG 182 HG2 -0.05 -0.03 -0.09 -0.04 1.67 1.45 1xl4A1 ARG 182 HG3 -0.08 0.07 -0.38 -0.04 1.67 1.25 1xl4A1 ARG 182 HD2 -0.07 0.04 -0.06 -0.04 3.22 3.09 1xl4A1 ARG 182 HD3 -0.12 -0.07 -0.11 -0.04 3.22 2.88 1xl4A1 SER 183 H -0.06 0.82 0.30 -0.55 8.46 8.98 1xl4A1 SER 183 HA -0.17 0.15 0.76 -0.75 4.49 4.47 1xl4A1 SER 183 HB2 -0.04 0.06 0.15 -0.04 3.95 4.08 1xl4A1 SER 183 HB3 -0.08 -0.05 0.00 -0.04 3.93 3.76 1xl4A1 GLU 184 H -0.43 0.62 0.44 -0.55 8.60 8.69 1xl4A1 GLU 184 HA -0.13 0.16 0.79 -0.75 4.29 4.36 1xl4A1 GLU 184 HB2 -0.65 -0.00 -0.01 -0.04 2.09 1.39 1xl4A1 GLU 184 HB3 -0.16 -0.03 0.04 -0.04 1.99 1.79 1xl4A1 GLU 184 HG2 -0.07 0.02 -0.02 -0.04 2.34 2.24 1xl4A1 GLU 184 HG3 -0.13 0.03 -0.65 -0.04 2.34 1.55 1xl4A1 ILE 185 H -0.02 0.20 0.15 -0.55 8.25 8.02 1xl4A1 ILE 185 HA 0.09 0.38 1.07 -0.75 4.18 4.96 1xl4A1 ILE 185 HB 0.03 -0.04 0.10 -0.04 1.89 1.95 1xl4A1 ILE 185 HG12 0.02 0.04 -0.20 -0.04 1.49 1.30 1xl4A1 ILE 185 HG13 -0.01 -0.09 -0.31 -0.04 1.21 0.76 1xl4A1 ILE 185 HG23 0.05 0.06 -0.20 -0.04 0.93 0.80 1xl4A1 ILE 185 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1xl4A1 SER 186 H 0.26 0.71 0.26 -0.55 8.46 9.14 1xl4A1 SER 186 HA 0.20 0.15 0.53 -0.75 4.49 4.62 1xl4A1 SER 186 HB2 0.05 -0.08 0.16 -0.04 3.95 4.04 1xl4A1 SER 186 HB3 0.15 0.11 0.07 -0.04 3.93 4.22 1xl4A1 GLN 187 H 0.06 0.16 0.18 -0.55 8.47 8.32 1xl4A1 GLN 187 HA 0.04 0.17 0.49 -0.75 4.36 4.30 1xl4A1 GLN 187 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 1xl4A1 GLN 187 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1xl4A1 GLN 187 HG2 0.04 0.05 0.07 -0.04 2.40 2.52 1xl4A1 GLN 187 HG3 0.04 -0.02 0.11 -0.04 2.39 2.49 1xl4A1 GLN 187 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1xl4A1 GLN 187 HE22 0.04 0.01 0.04 -0.04 7.69 7.73 1xl4A1 GLU 188 H 0.02 0.04 -0.10 -0.55 8.60 8.02 1xl4A1 GLU 188 HA 0.01 0.13 0.38 -0.75 4.29 4.06 1xl4A1 GLU 188 HB2 0.00 -0.05 -0.01 -0.04 2.09 1.99 1xl4A1 GLU 188 HB3 0.00 0.06 0.12 -0.04 1.99 2.14 1xl4A1 GLU 188 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1xl4A1 GLU 188 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1xl4A1 GLY 189 H 0.04 0.27 -1.44 -0.55 8.43 6.75 1xl4A1 GLY 189 HA2 0.04 0.11 0.19 -0.51 4.01 3.84 1xl4A1 GLY 189 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 1xl4A1 MET 190 H 0.08 -0.08 -0.27 -0.55 8.47 7.65 1xl4A1 MET 190 HA 0.07 0.23 0.86 -0.75 4.52 4.92 1xl4A1 MET 190 HB2 0.03 0.03 -0.12 -0.04 2.15 2.06 1xl4A1 MET 190 HB3 0.07 -0.11 -0.05 -0.04 2.03 1.91 1xl4A1 MET 190 HG2 0.09 0.05 -0.01 -0.04 2.63 2.72 1xl4A1 MET 190 HG3 0.03 0.03 -0.01 -0.04 2.56 2.57 1xl4A1 MET 190 HE3 0.07 0.06 -0.08 -0.04 2.10 2.11 1xl4A1 VAL 191 H 0.09 0.19 0.17 -0.55 8.24 8.14 1xl4A1 VAL 191 HA 0.09 0.41 1.08 -0.75 4.13 4.95 1xl4A1 VAL 191 HB 0.02 0.03 -0.01 -0.04 2.12 2.11 1xl4A1 VAL 191 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1xl4A1 VAL 191 HG23 0.04 -0.01 0.14 -0.04 0.95 1.09 1xl4A1 PHE 192 H -0.15 0.56 0.34 -0.55 8.34 8.54 1xl4A1 PHE 192 HA 0.01 0.14 0.79 -0.75 4.62 4.81 1xl4A1 PHE 192 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 1xl4A1 PHE 192 HB3 0.01 -0.01 -0.25 -0.04 3.06 2.77 1xl4A1 PHE 192 HD2 0.02 0.09 -0.30 -0.04 7.28 7.05 1xl4A1 PHE 192 HE2 0.02 -0.03 -0.20 -0.04 7.38 7.13 1xl4A1 PHE 192 HZ 0.03 -0.00 -0.13 -0.04 7.32 7.18 1xl4A1 ARG 193 H 0.15 0.15 0.15 -0.55 8.46 8.36 1xl4A1 ARG 193 HA -0.13 0.33 0.82 -0.75 4.34 4.61 1xl4A1 ARG 193 HB2 0.10 -0.05 0.11 -0.04 1.90 2.02 1xl4A1 ARG 193 HB3 -0.02 0.03 -0.09 -0.04 1.80 1.69 1xl4A1 ARG 193 HG2 -0.02 -0.08 -0.12 -0.04 1.67 1.41 1xl4A1 ARG 193 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.55 1xl4A1 ARG 193 HD2 -0.10 0.08 -0.40 -0.04 3.22 2.76 1xl4A1 ARG 193 HD3 -0.10 0.01 -0.13 -0.04 3.22 2.96 1xl4A1 ARG 194 H -0.09 0.67 0.32 -0.55 8.46 8.81 1xl4A1 ARG 194 HA 0.26 0.12 0.98 -0.75 4.34 4.94 1xl4A1 ARG 194 HB2 0.24 -0.04 -0.10 -0.04 1.90 1.97 1xl4A1 ARG 194 HB3 -0.04 0.04 0.05 -0.04 1.80 1.81 1xl4A1 ARG 194 HG2 -0.35 0.07 -0.50 -0.04 1.67 0.84 1xl4A1 ARG 194 HG3 0.00 -0.03 0.00 -0.04 1.67 1.61 1xl4A1 ARG 194 HD2 0.16 -0.01 -0.09 -0.04 3.22 3.23 1xl4A1 ARG 194 HD3 -0.31 0.02 -0.08 -0.04 3.22 2.81 1xl4A1 PHE 195 H 0.37 0.11 0.16 -0.55 8.34 8.43 1xl4A1 PHE 195 HA 0.01 0.33 0.79 -0.75 4.62 4.99 1xl4A1 PHE 195 HB2 -0.02 -0.04 0.11 -0.04 3.15 3.16 1xl4A1 PHE 195 HB3 0.00 -0.02 -0.06 -0.04 3.06 2.94 1xl4A1 PHE 195 HD2 0.01 -0.05 -0.12 -0.04 7.28 7.08 1xl4A1 PHE 195 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 1xl4A1 PHE 195 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 1xl4A1 HIS 196 H 0.12 0.57 0.25 -0.55 8.41 8.81 1xl4A1 HIS 196 HA 0.07 0.15 0.89 -0.75 4.63 4.99 1xl4A1 HIS 196 HB2 -0.03 -0.09 0.19 -0.04 3.26 3.29 1xl4A1 HIS 196 HB3 0.02 0.05 0.01 -0.04 3.20 3.23 1xl4A1 HIS 196 HD2 -0.05 0.15 -0.28 -0.04 6.97 6.75 1xl4A1 HIS 196 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70 1xl4A1 ASP 197 H 0.10 0.14 0.08 -0.55 8.40 8.18 1xl4A1 ASP 197 HA 0.08 0.06 0.57 -0.75 4.63 4.59 1xl4A1 ASP 197 HB2 0.10 -0.02 0.09 -0.04 2.71 2.83 1xl4A1 ASP 197 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 1xl4A1 LEU 198 H -0.01 0.80 0.46 -0.55 8.37 9.06 1xl4A1 LEU 198 HA 0.01 0.08 0.85 -0.75 4.35 4.53 1xl4A1 LEU 198 HB2 -0.16 0.01 0.12 -0.04 1.64 1.57 1xl4A1 LEU 198 HB3 -0.74 0.01 -0.03 -0.04 1.64 0.84 1xl4A1 LEU 198 HG -0.06 0.09 0.02 -0.04 1.64 1.66 1xl4A1 LEU 198 HD13 -0.12 -0.03 -0.17 -0.04 0.93 0.57 1xl4A1 LEU 198 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 1xl4A1 THR 199 H 0.20 0.13 0.16 -0.55 8.28 8.21 1xl4A1 THR 199 HA 0.08 0.01 0.48 -0.75 4.39 4.21 1xl4A1 THR 199 HB 0.18 -0.02 0.16 -0.04 4.32 4.59 1xl4A1 THR 199 HG23 0.09 0.00 -0.11 -0.04 1.22 1.16 1xl4A1 LEU 200 H 0.06 0.08 0.23 -0.55 8.37 8.20 1xl4A1 LEU 200 HA 0.11 0.38 0.95 -0.75 4.35 5.03 1xl4A1 LEU 200 HB2 0.07 -0.13 -0.17 -0.04 1.64 1.37 1xl4A1 LEU 200 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 1xl4A1 LEU 200 HG -0.01 0.09 0.08 -0.04 1.64 1.76 1xl4A1 LEU 200 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.75 1xl4A1 LEU 200 HD23 0.02 -0.03 -0.27 -0.04 0.89 0.57 1xl4A1 THR 201 H 0.08 0.50 0.32 -0.55 8.28 8.64 1xl4A1 THR 201 HA 0.11 0.07 0.51 -0.75 4.39 4.32 1xl4A1 THR 201 HB 0.17 -0.02 0.08 -0.04 4.32 4.52 1xl4A1 THR 201 HG23 0.17 0.02 -0.01 -0.04 1.22 1.36 1xl4A1 ARG 202 H 0.14 0.12 -0.12 -0.55 8.46 8.05 1xl4A1 ARG 202 HA 0.14 0.09 0.62 -0.75 4.34 4.44 1xl4A1 ARG 202 HB2 0.15 0.11 -0.14 -0.04 1.90 1.97 1xl4A1 ARG 202 HB3 0.29 -0.03 0.08 -0.04 1.80 2.10 1xl4A1 ARG 202 HG2 0.23 -0.01 -0.10 -0.04 1.67 1.74 1xl4A1 ARG 202 HG3 0.09 -0.02 0.11 -0.04 1.67 1.81 1xl4A1 ARG 202 HD2 -0.02 -0.01 0.06 -0.04 3.22 3.21 1xl4A1 ARG 202 HD3 0.08 -0.03 0.02 -0.04 3.22 3.24 1xl4A1 SER 203 H 0.16 0.19 0.11 -0.55 8.46 8.37 1xl4A1 SER 203 HA 0.24 0.21 0.95 -0.75 4.49 5.14 1xl4A1 SER 203 HB2 0.10 0.08 0.30 -0.04 3.95 4.39 1xl4A1 SER 203 HB3 0.05 0.02 0.13 -0.04 3.93 4.09 1xl4A1 ARG 204 H 0.25 0.14 -0.10 -0.55 8.46 8.19 1xl4A1 ARG 204 HA 0.22 0.31 1.02 -0.75 4.34 5.13 1xl4A1 ARG 204 HB2 0.04 -0.08 0.01 -0.04 1.90 1.83 1xl4A1 ARG 204 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 1xl4A1 ARG 204 HG2 0.07 0.12 -0.06 -0.04 1.67 1.76 1xl4A1 ARG 204 HG3 0.11 -0.14 -0.47 -0.04 1.67 1.13 1xl4A1 ARG 204 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 1xl4A1 ARG 204 HD3 0.05 0.02 -0.07 -0.04 3.22 3.18 1xl4A1 SER 205 H -0.13 0.77 0.11 -0.55 8.46 8.67 1xl4A1 SER 205 HA -0.47 0.20 0.82 -0.75 4.49 4.28 1xl4A1 SER 205 HB2 -1.98 0.03 -0.25 -0.04 3.95 1.72 1xl4A1 SER 205 HB3 -0.34 -0.04 -0.06 -0.04 3.93 3.45 1xl4A1 PRO 206 HA -0.03 0.01 0.57 -0.51 4.44 4.47 1xl4A1 PRO 206 HB2 -0.03 0.05 0.04 -0.04 2.28 2.29 1xl4A1 PRO 206 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1xl4A1 PRO 206 HG2 -0.08 -0.04 0.15 -0.04 2.03 2.02 1xl4A1 PRO 206 HG3 -0.06 0.08 0.09 -0.04 2.03 2.09 1xl4A1 PRO 206 HD2 -0.20 0.15 0.21 -0.04 3.68 3.79 1xl4A1 PRO 206 HD3 -0.11 0.16 0.04 -0.04 3.65 3.70 1xl4A1 ILE 207 H -0.06 0.18 -0.12 -0.55 8.25 7.70 1xl4A1 ILE 207 HA 0.02 0.25 0.95 -0.75 4.18 4.65 1xl4A1 ILE 207 HB -0.03 -0.04 0.15 -0.04 1.89 1.93 1xl4A1 ILE 207 HG12 -0.00 0.10 -0.14 -0.04 1.49 1.40 1xl4A1 ILE 207 HG13 -0.02 -0.14 -0.36 -0.04 1.21 0.65 1xl4A1 ILE 207 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.70 1xl4A1 ILE 207 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1xl4A1 PHE 208 H 0.17 0.88 0.20 -0.55 8.34 9.03 1xl4A1 PHE 208 HA -0.05 0.03 0.64 -0.75 4.62 4.49 1xl4A1 PHE 208 HB2 0.12 -0.02 -0.05 -0.04 3.15 3.17 1xl4A1 PHE 208 HB3 0.12 0.06 0.18 -0.04 3.06 3.38 1xl4A1 PHE 208 HD2 0.12 -0.00 -0.15 -0.04 7.28 7.21 1xl4A1 PHE 208 HE2 -0.08 0.02 -0.35 -0.04 7.38 6.93 1xl4A1 PHE 208 HZ -0.18 -0.06 -0.64 -0.04 7.32 6.39 1xl4A1 SER 209 H -0.12 0.07 0.15 -0.55 8.46 8.01 1xl4A1 SER 209 HA -0.27 0.31 1.11 -0.75 4.49 4.89 1xl4A1 SER 209 HB2 -0.10 0.07 0.01 -0.04 3.95 3.90 1xl4A1 SER 209 HB3 -0.08 -0.03 -0.17 -0.04 3.93 3.61 1xl4A1 LEU 210 H -0.17 -0.02 0.10 -0.55 8.37 7.74 1xl4A1 LEU 210 HA -0.18 0.37 1.14 -0.75 4.35 4.93 1xl4A1 LEU 210 HB2 0.05 -0.06 0.26 -0.04 1.64 1.85 1xl4A1 LEU 210 HB3 0.03 -0.00 0.12 -0.04 1.64 1.74 1xl4A1 LEU 210 HG -0.00 -0.03 -0.14 -0.04 1.64 1.43 1xl4A1 LEU 210 HD13 0.24 -0.01 0.01 -0.04 0.93 1.13 1xl4A1 LEU 210 HD23 -0.01 0.06 0.02 -0.04 0.89 0.91 1xl4A1 SER 211 H 0.07 0.19 0.26 -0.55 8.46 8.43 1xl4A1 SER 211 HA 0.14 0.32 1.05 -0.75 4.49 5.24 1xl4A1 SER 211 HB2 0.05 -0.01 -0.10 -0.04 3.95 3.85 1xl4A1 SER 211 HB3 0.12 -0.07 0.02 -0.04 3.93 3.96 1xl4A1 TRP 212 H 0.36 0.66 0.29 -0.55 7.97 8.73 1xl4A1 TRP 212 HA 0.09 0.09 0.78 -0.75 4.62 4.82 1xl4A1 TRP 212 HB2 0.32 0.00 -0.26 -0.04 3.23 3.25 1xl4A1 TRP 212 HB3 0.10 -0.02 -0.01 -0.04 3.23 3.26 1xl4A1 TRP 212 HD1 0.02 -0.08 -0.05 -0.04 7.22 7.07 1xl4A1 TRP 212 HE1 0.00 0.05 -0.09 -0.04 10.20 10.12 1xl4A1 TRP 212 HE3 -0.45 -0.02 -0.23 -0.04 7.59 6.85 1xl4A1 TRP 212 HZ2 0.01 0.16 -0.30 -0.04 7.44 7.27 1xl4A1 TRP 212 HZ3 -0.03 -0.00 -0.38 -0.04 7.13 6.67 1xl4A1 TRP 212 HH2 -0.00 0.02 -0.71 -0.04 7.19 6.46 1xl4A1 THR 213 H 0.37 0.18 0.11 -0.55 8.28 8.39 1xl4A1 THR 213 HA -0.18 0.22 1.02 -0.75 4.39 4.70 1xl4A1 THR 213 HB 0.03 -0.04 0.15 -0.04 4.32 4.43 1xl4A1 THR 213 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 1xl4A1 VAL 214 H -0.33 0.50 0.32 -0.55 8.24 8.18 1xl4A1 VAL 214 HA -0.28 0.09 0.68 -0.75 4.13 3.87 1xl4A1 VAL 214 HB -0.31 0.01 0.03 -0.04 2.12 1.82 1xl4A1 VAL 214 HG13 -0.20 0.01 -0.17 -0.04 0.97 0.57 1xl4A1 VAL 214 HG23 -1.16 0.01 -0.15 -0.04 0.95 -0.38 1xl4A1 MET 215 H -0.04 0.11 0.25 -0.55 8.47 8.24 1xl4A1 MET 215 HA -0.06 0.40 1.10 -0.75 4.52 5.21 1xl4A1 MET 215 HB2 -0.08 -0.11 0.07 -0.04 2.15 1.98 1xl4A1 MET 215 HB3 -0.08 0.03 -0.07 -0.04 2.03 1.87 1xl4A1 MET 215 HG2 -0.16 0.08 -0.28 -0.04 2.63 2.24 1xl4A1 MET 215 HG3 -0.16 0.03 -0.49 -0.04 2.56 1.91 1xl4A1 MET 215 HE3 -0.51 0.01 -0.01 -0.04 2.10 1.55 1xl4A1 HIS 216 H 0.03 0.68 0.21 -0.55 8.41 8.79 1xl4A1 HIS 216 HA 0.02 0.33 1.03 -0.75 4.63 5.26 1xl4A1 HIS 216 HB2 -0.01 0.00 -0.14 -0.04 3.26 3.07 1xl4A1 HIS 216 HB3 -0.05 -0.05 0.15 -0.04 3.20 3.20 1xl4A1 HIS 216 HD2 -0.02 -0.11 -0.05 -0.04 6.97 6.75 1xl4A1 HIS 216 HE1 0.07 -0.08 0.05 -0.04 7.75 7.75 1xl4A1 PRO 217 HA -0.07 0.12 0.52 -0.51 4.44 4.50 1xl4A1 PRO 217 HB2 -0.05 -0.06 0.03 -0.04 2.28 2.16 1xl4A1 PRO 217 HB3 0.01 0.07 0.00 -0.04 2.02 2.06 1xl4A1 PRO 217 HG2 0.07 0.03 -0.00 -0.04 2.03 2.09 1xl4A1 PRO 217 HG3 0.12 0.03 -0.04 -0.04 2.03 2.10 1xl4A1 PRO 217 HD2 -0.02 0.17 0.09 -0.04 3.68 3.88 1xl4A1 PRO 217 HD3 0.04 0.09 -0.08 -0.04 3.65 3.66 1xl4A1 ILE 218 H -0.07 0.73 0.29 -0.55 8.25 8.64 1xl4A1 ILE 218 HA -0.12 0.08 0.74 -0.75 4.18 4.12 1xl4A1 ILE 218 HB 0.03 0.03 0.20 -0.04 1.89 2.11 1xl4A1 ILE 218 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.40 1xl4A1 ILE 218 HG13 -0.07 0.08 0.02 -0.04 1.21 1.20 1xl4A1 ILE 218 HG23 0.15 -0.03 -0.16 -0.04 0.93 0.85 1xl4A1 ILE 218 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.59 1xl4A1 ASP 219 H -0.06 0.31 -0.11 -0.55 8.40 7.98 1xl4A1 ASP 219 HA -0.04 0.21 0.71 -0.75 4.63 4.75 1xl4A1 ASP 219 HB2 -0.07 -0.06 0.15 -0.04 2.71 2.70 1xl4A1 ASP 219 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 1xl4A1 HIS 220 H -0.23 0.16 0.15 -0.55 8.41 7.94 1xl4A1 HIS 220 HA -1.32 0.11 0.34 -0.75 4.63 3.01 1xl4A1 HIS 220 HB2 -0.42 -0.04 0.10 -0.04 3.26 2.86 1xl4A1 HIS 220 HB3 -0.30 0.06 0.03 -0.04 3.20 2.95 1xl4A1 HIS 220 HD2 -0.17 0.03 0.03 -0.04 6.97 6.81 1xl4A1 HIS 220 HE1 -0.05 0.02 0.04 -0.04 7.75 7.72 1xl4A1 HIS 221 H -0.11 -0.03 -0.41 -0.55 8.41 7.32 1xl4A1 HIS 221 HA 0.02 0.14 0.50 -0.75 4.63 4.54 1xl4A1 HIS 221 HB2 0.02 -0.03 -0.00 -0.04 3.26 3.21 1xl4A1 HIS 221 HB3 0.05 0.03 0.08 -0.04 3.20 3.31 1xl4A1 HIS 221 HD2 0.01 0.07 -0.12 -0.04 6.97 6.88 1xl4A1 HIS 221 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.71 1xl4A1 SER 222 H 0.07 0.62 -0.27 -0.55 8.46 8.34 1xl4A1 SER 222 HA 0.22 0.15 0.60 -0.75 4.49 4.71 1xl4A1 SER 222 HB2 0.08 0.04 0.18 -0.04 3.95 4.21 1xl4A1 SER 222 HB3 0.18 0.14 0.06 -0.04 3.93 4.26 1xl4A1 PRO 223 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1xl4A1 PRO 223 HB2 -0.17 -0.01 -0.04 -0.04 2.28 2.02 1xl4A1 PRO 223 HB3 -0.55 0.04 0.07 -0.04 2.02 1.53 1xl4A1 PRO 223 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1xl4A1 PRO 223 HG3 0.09 0.09 0.07 -0.04 2.03 2.24 1xl4A1 PRO 223 HD2 0.13 0.05 0.19 -0.04 3.68 4.00 1xl4A1 PRO 223 HD3 0.18 0.23 0.29 -0.04 3.65 4.30 1xl4A1 ILE 224 H 0.17 0.06 -0.38 -0.55 8.25 7.56 1xl4A1 ILE 224 HA 0.08 0.29 0.90 -0.75 4.18 4.70 1xl4A1 ILE 224 HB 0.16 -0.06 0.07 -0.04 1.89 2.02 1xl4A1 ILE 224 HG12 0.25 -0.01 -0.08 -0.04 1.49 1.61 1xl4A1 ILE 224 HG13 0.19 0.01 -0.22 -0.04 1.21 1.15 1xl4A1 ILE 224 HG23 0.16 0.01 -0.17 -0.04 0.93 0.89 1xl4A1 ILE 224 HD13 0.11 0.00 -0.10 -0.04 0.88 0.86 1xl4A1 TYR 225 H 0.22 0.46 -0.47 -0.55 8.29 7.94 1xl4A1 TYR 225 HA 0.02 0.02 0.40 -0.75 4.56 4.24 1xl4A1 TYR 225 HB2 0.01 0.11 -0.00 -0.04 3.06 3.14 1xl4A1 TYR 225 HB3 0.02 0.10 0.07 -0.04 2.98 3.13 1xl4A1 TYR 225 HD2 -0.06 0.11 -0.22 -0.04 7.15 6.94 1xl4A1 TYR 225 HE2 -0.19 0.00 -0.03 -0.04 6.85 6.60 1xl4A1 GLY 226 H -0.33 0.15 0.19 -0.55 8.43 7.89 1xl4A1 GLY 226 HA2 -0.29 -0.03 0.33 -0.51 4.01 3.50 1xl4A1 GLY 226 HA3 -0.22 0.13 0.55 -0.51 4.01 3.96 1xl4A1 GLU 227 H 0.04 0.42 -0.44 -0.55 8.60 8.07 1xl4A1 GLU 227 HA 0.02 0.06 0.51 -0.75 4.29 4.13 1xl4A1 GLU 227 HB2 0.19 0.07 -0.00 -0.04 2.09 2.31 1xl4A1 GLU 227 HB3 0.14 -0.09 0.03 -0.04 1.99 2.03 1xl4A1 GLU 227 HG2 0.06 0.05 -0.23 -0.04 2.34 2.18 1xl4A1 GLU 227 HG3 0.08 0.00 -0.02 -0.04 2.34 2.36 1xl4A1 THR 228 H 0.00 0.08 0.21 -0.55 8.28 8.03 1xl4A1 THR 228 HA -0.52 0.27 0.77 -0.75 4.39 4.15 1xl4A1 THR 228 HB -0.40 -0.07 0.18 -0.04 4.32 3.99 1xl4A1 THR 228 HG23 -0.18 0.08 -0.15 -0.04 1.22 0.92 1xl4A1 ASP 229 H -0.98 0.23 0.16 -0.55 8.40 7.26 1xl4A1 ASP 229 HA 0.13 0.13 0.41 -0.75 4.63 4.55 1xl4A1 ASP 229 HB2 -0.70 0.07 0.15 -0.04 2.71 2.19 1xl4A1 ASP 229 HB3 -0.43 -0.04 0.15 -0.04 2.70 2.35 1xl4A1 GLU 230 H -0.21 0.05 -0.19 -0.55 8.60 7.71 1xl4A1 GLU 230 HA -0.07 0.14 0.42 -0.75 4.29 4.03 1xl4A1 GLU 230 HB2 -0.12 0.01 0.10 -0.04 2.09 2.05 1xl4A1 GLU 230 HB3 -0.09 -0.04 0.09 -0.04 1.99 1.91 1xl4A1 GLU 230 HG2 -0.05 0.01 -0.10 -0.04 2.34 2.16 1xl4A1 GLU 230 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 1xl4A1 THR 231 H -0.07 0.02 -0.08 -0.55 8.28 7.61 1xl4A1 THR 231 HA -0.02 0.09 0.37 -0.75 4.39 4.07 1xl4A1 THR 231 HB -0.00 0.11 0.05 -0.04 4.32 4.43 1xl4A1 THR 231 HG23 -0.04 0.02 0.06 -0.04 1.22 1.22 1xl4A1 LEU 232 H 0.06 0.54 -0.19 -0.55 8.37 8.23 1xl4A1 LEU 232 HA 0.05 0.06 0.43 -0.75 4.35 4.14 1xl4A1 LEU 232 HB2 0.19 0.08 0.10 -0.04 1.64 1.96 1xl4A1 LEU 232 HB3 0.17 -0.01 -0.00 -0.04 1.64 1.75 1xl4A1 LEU 232 HG 0.28 0.06 -0.07 -0.04 1.64 1.88 1xl4A1 LEU 232 HD13 0.41 -0.00 -0.13 -0.04 0.93 1.16 1xl4A1 LEU 232 HD23 0.15 -0.00 -0.07 -0.04 0.89 0.93 1xl4A1 ARG 233 H 0.02 0.43 -0.18 -0.55 8.46 8.17 1xl4A1 ARG 233 HA -0.04 -0.02 0.47 -0.75 4.34 4.00 1xl4A1 ARG 233 HB2 -0.02 0.17 0.28 -0.04 1.90 2.28 1xl4A1 ARG 233 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.73 1xl4A1 ARG 233 HG2 -0.01 -0.10 0.08 -0.04 1.67 1.60 1xl4A1 ARG 233 HG3 0.02 0.30 0.19 -0.04 1.67 2.14 1xl4A1 ARG 233 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1xl4A1 ARG 233 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 1xl4A1 ASN 234 H -0.01 0.43 -0.07 -0.55 8.53 8.33 1xl4A1 ASN 234 HA -0.01 0.04 0.42 -0.75 4.76 4.46 1xl4A1 ASN 234 HB2 -0.01 0.08 0.10 -0.04 2.88 3.00 1xl4A1 ASN 234 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 1xl4A1 ASN 234 HD21 -0.03 -0.10 -0.14 -0.04 7.03 6.72 1xl4A1 ASN 234 HD22 -0.02 -0.05 -0.09 -0.04 7.74 7.54 1xl4A1 SER 235 H -0.00 0.33 -0.28 -0.55 8.46 7.96 1xl4A1 SER 235 HA -0.00 0.14 0.69 -0.75 4.49 4.57 1xl4A1 SER 235 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.04 1xl4A1 SER 235 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 1xl4A1 HIS 236 H 0.01 0.35 -0.42 -0.55 8.41 7.80 1xl4A1 HIS 236 HA -0.02 0.05 0.38 -0.75 4.63 4.29 1xl4A1 HIS 236 HB2 -0.03 0.02 -0.18 -0.04 3.26 3.04 1xl4A1 HIS 236 HB3 -0.05 0.02 0.29 -0.04 3.20 3.41 1xl4A1 HIS 236 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 1xl4A1 HIS 236 HE1 -0.02 -0.19 0.12 -0.04 7.75 7.61 1xl4A1 SER 237 H -0.01 0.42 0.06 -0.55 8.46 8.38 1xl4A1 SER 237 HA -0.13 0.28 0.56 -0.75 4.49 4.45 1xl4A1 SER 237 HB2 0.01 -0.12 0.07 -0.04 3.95 3.88 1xl4A1 SER 237 HB3 -0.26 -0.00 -0.05 -0.04 3.93 3.58 1xl4A1 GLU 238 H -0.29 0.55 0.47 -0.55 8.60 8.79 1xl4A1 GLU 238 HA 0.02 0.17 0.90 -0.75 4.29 4.63 1xl4A1 GLU 238 HB2 -0.11 -0.01 0.11 -0.04 2.09 2.03 1xl4A1 GLU 238 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.04 1xl4A1 GLU 238 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 1xl4A1 GLU 238 HG3 0.11 0.21 -0.31 -0.04 2.34 2.31 1xl4A1 PHE 239 H 0.21 0.59 0.33 -0.55 8.34 8.91 1xl4A1 PHE 239 HA -0.01 0.30 1.07 -0.75 4.62 5.23 1xl4A1 PHE 239 HB2 0.13 -0.05 0.03 -0.04 3.15 3.22 1xl4A1 PHE 239 HB3 0.04 0.02 -0.10 -0.04 3.06 2.98 1xl4A1 PHE 239 HD2 -0.02 0.03 -0.30 -0.04 7.28 6.94 1xl4A1 PHE 239 HE2 -0.05 -0.02 -0.23 -0.04 7.38 7.04 1xl4A1 PHE 239 HZ -0.04 -0.04 -0.17 -0.04 7.32 7.04 1xl4A1 LEU 240 H 0.05 0.82 0.35 -0.55 8.37 9.05 1xl4A1 LEU 240 HA 0.04 0.22 1.02 -0.75 4.35 4.88 1xl4A1 LEU 240 HB2 -0.03 -0.03 -0.02 -0.04 1.64 1.51 1xl4A1 LEU 240 HB3 0.04 -0.05 0.10 -0.04 1.64 1.69 1xl4A1 LEU 240 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 1xl4A1 LEU 240 HD13 -0.01 0.05 0.03 -0.04 0.93 0.96 1xl4A1 LEU 240 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 1xl4A1 VAL 241 H 0.03 0.69 0.42 -0.55 8.24 8.83 1xl4A1 VAL 241 HA 0.15 0.51 1.25 -0.75 4.13 5.29 1xl4A1 VAL 241 HB 0.08 -0.06 0.05 -0.04 2.12 2.15 1xl4A1 VAL 241 HG13 0.24 -0.01 -0.21 -0.04 0.97 0.94 1xl4A1 VAL 241 HG23 0.27 0.01 -0.30 -0.04 0.95 0.88 1xl4A1 LEU 242 H 0.19 0.43 0.38 -0.55 8.37 8.82 1xl4A1 LEU 242 HA 0.20 0.32 1.17 -0.75 4.35 5.29 1xl4A1 LEU 242 HB2 0.10 -0.00 -0.00 -0.04 1.64 1.69 1xl4A1 LEU 242 HB3 0.10 -0.08 0.12 -0.04 1.64 1.74 1xl4A1 LEU 242 HG 0.08 0.02 -0.31 -0.04 1.64 1.39 1xl4A1 LEU 242 HD13 0.16 0.05 0.02 -0.04 0.93 1.13 1xl4A1 LEU 242 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 1xl4A1 PHE 243 H 0.36 0.72 0.43 -0.55 8.34 9.30 1xl4A1 PHE 243 HA 0.09 0.29 1.12 -0.75 4.62 5.37 1xl4A1 PHE 243 HB2 0.05 -0.02 -0.11 -0.04 3.15 3.03 1xl4A1 PHE 243 HB3 0.17 -0.03 0.05 -0.04 3.06 3.21 1xl4A1 PHE 243 HD2 -0.03 -0.08 -0.29 -0.04 7.28 6.84 1xl4A1 PHE 243 HE2 -0.14 -0.04 -0.28 -0.04 7.38 6.88 1xl4A1 PHE 243 HZ 0.07 -0.04 -0.22 -0.04 7.32 7.10 1xl4A1 THR 244 H -0.68 0.58 0.41 -0.55 8.28 8.05 1xl4A1 THR 244 HA -0.06 0.26 1.05 -0.75 4.39 4.88 1xl4A1 THR 244 HB -0.03 0.05 0.17 -0.04 4.32 4.46 1xl4A1 THR 244 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.97 1xl4A1 GLY 245 H 0.00 0.61 0.40 -0.55 8.43 8.90 1xl4A1 GLY 245 HA2 -0.04 0.28 0.33 -0.51 4.01 4.07 1xl4A1 GLY 245 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.71 1xl4A1 HIS 246 H 0.15 0.79 0.20 -0.55 8.41 9.00 1xl4A1 HIS 246 HA 0.11 0.12 0.74 -0.75 4.63 4.84 1xl4A1 HIS 246 HB2 0.05 0.02 -0.01 -0.04 3.26 3.28 1xl4A1 HIS 246 HB3 0.05 -0.05 0.12 -0.04 3.20 3.28 1xl4A1 HIS 246 HD2 0.05 -0.08 -0.23 -0.04 6.97 6.67 1xl4A1 HIS 246 HE1 0.08 0.30 -0.50 -0.04 7.75 7.58 1xl4A1 HIS 247 H -0.02 0.61 0.14 -0.55 8.41 8.60 1xl4A1 HIS 247 HA 0.05 0.11 0.77 -0.75 4.63 4.80 1xl4A1 HIS 247 HB2 0.17 0.10 0.04 -0.04 3.26 3.53 1xl4A1 HIS 247 HB3 0.33 -0.10 0.12 -0.04 3.20 3.51 1xl4A1 HIS 247 HD2 0.23 0.06 -0.07 -0.04 6.97 7.15 1xl4A1 HIS 247 HE1 -0.07 -0.05 -0.12 -0.04 7.75 7.47 1xl4A1 GLU 248 H -0.02 0.54 0.30 -0.55 8.60 8.88 1xl4A1 GLU 248 HA 0.03 0.07 0.42 -0.75 4.29 4.05 1xl4A1 GLU 248 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1xl4A1 GLU 248 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 1xl4A1 GLU 248 HG2 0.13 -0.02 0.00 -0.04 2.34 2.42 1xl4A1 GLU 248 HG3 0.03 0.17 0.09 -0.04 2.34 2.59 1xl4A1 ALA 249 H 0.26 0.11 -0.22 -0.55 8.40 8.01 1xl4A1 ALA 249 HA -0.21 0.04 0.37 -0.75 4.34 3.79 1xl4A1 ALA 249 HB3 -0.71 -0.00 0.03 -0.04 1.41 0.69 1xl4A1 PHE 250 H -0.08 0.12 -0.29 -0.55 8.34 7.54 1xl4A1 PHE 250 HA -0.06 0.21 0.83 -0.75 4.62 4.85 1xl4A1 PHE 250 HB2 -0.07 0.01 -0.01 -0.04 3.15 3.04 1xl4A1 PHE 250 HB3 -0.07 0.10 0.13 -0.04 3.06 3.18 1xl4A1 PHE 250 HD2 -0.18 0.05 -0.02 -0.04 7.28 7.09 1xl4A1 PHE 250 HE2 -0.57 0.02 -0.03 -0.04 7.38 6.75 1xl4A1 PHE 250 HZ -0.23 -0.04 -0.02 -0.04 7.32 7.00 1xl4A1 ALA 251 H 0.01 0.14 -0.24 -0.55 8.40 7.77 1xl4A1 ALA 251 HA 0.08 -0.06 0.29 -0.75 4.34 3.91 1xl4A1 ALA 251 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 1xl4A1 GLN 252 H -0.00 0.19 -0.24 -0.55 8.47 7.87 1xl4A1 GLN 252 HA 0.23 0.09 0.64 -0.75 4.36 4.57 1xl4A1 GLN 252 HB2 0.09 -0.01 0.12 -0.04 2.15 2.31 1xl4A1 GLN 252 HB3 0.11 0.08 0.00 -0.04 2.02 2.17 1xl4A1 GLN 252 HG2 0.13 -0.04 -0.22 -0.04 2.40 2.23 1xl4A1 GLN 252 HG3 0.01 0.04 -0.13 -0.04 2.39 2.27 1xl4A1 GLN 252 HE21 0.02 -0.05 0.03 -0.04 6.97 6.93 1xl4A1 GLN 252 HE22 0.09 0.04 -0.05 -0.04 7.69 7.73 1xl4A1 ASN 253 H 0.16 0.11 0.16 -0.55 8.53 8.42 1xl4A1 ASN 253 HA 0.13 0.08 0.81 -0.75 4.76 5.02 1xl4A1 ASN 253 HB2 0.11 -0.02 0.11 -0.04 2.88 3.04 1xl4A1 ASN 253 HB3 0.11 0.06 0.11 -0.04 2.79 3.03 1xl4A1 ASN 253 HD21 0.09 -0.02 -0.01 -0.04 7.03 7.06 1xl4A1 ASN 253 HD22 0.09 0.01 0.02 -0.04 7.74 7.82 1xl4A1 VAL 254 H 0.15 0.65 0.47 -0.55 8.24 8.96 1xl4A1 VAL 254 HA 0.12 0.24 0.81 -0.75 4.13 4.55 1xl4A1 VAL 254 HB 0.13 -0.06 -0.03 -0.04 2.12 2.11 1xl4A1 VAL 254 HG13 0.07 0.06 -0.34 -0.04 0.97 0.72 1xl4A1 VAL 254 HG23 0.34 -0.01 -0.16 -0.04 0.95 1.08 1xl4A1 HIS 255 H -0.00 0.31 0.25 -0.55 8.41 8.42 1xl4A1 HIS 255 HA 0.20 0.23 0.85 -0.75 4.63 5.16 1xl4A1 HIS 255 HB2 0.09 0.08 0.21 -0.04 3.26 3.60 1xl4A1 HIS 255 HB3 0.05 -0.02 -0.08 -0.04 3.20 3.12 1xl4A1 HIS 255 HD2 0.07 -0.01 -0.20 -0.04 6.97 6.79 1xl4A1 HIS 255 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 1xl4A1 ALA 256 H 0.39 0.63 0.42 -0.55 8.40 9.29 1xl4A1 ALA 256 HA 0.10 0.12 0.80 -0.75 4.34 4.60 1xl4A1 ALA 256 HB3 0.32 -0.00 -0.06 -0.04 1.41 1.63 1xl4A1 ARG 257 H 0.13 0.24 0.23 -0.55 8.46 8.51 1xl4A1 ARG 257 HA 0.08 0.42 1.12 -0.75 4.34 5.20 1xl4A1 ARG 257 HB2 0.01 0.03 0.07 -0.04 1.90 1.96 1xl4A1 ARG 257 HB3 0.12 -0.05 -0.07 -0.04 1.80 1.76 1xl4A1 ARG 257 HG2 0.01 -0.05 0.10 -0.04 1.67 1.69 1xl4A1 ARG 257 HG3 -0.02 0.09 -0.08 -0.04 1.67 1.62 1xl4A1 ARG 257 HD2 0.16 -0.02 -0.09 -0.04 3.22 3.22 1xl4A1 ARG 257 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 1xl4A1 HIS 258 H -0.19 0.55 0.41 -0.55 8.41 8.63 1xl4A1 HIS 258 HA -0.47 0.22 0.74 -0.75 4.63 4.37 1xl4A1 HIS 258 HB2 -2.58 -0.04 -0.26 -0.04 3.26 0.34 1xl4A1 HIS 258 HB3 -0.96 -0.07 -0.06 -0.04 3.20 2.07 1xl4A1 HIS 258 HD2 -1.59 -0.06 -0.18 -0.04 6.97 5.10 1xl4A1 HIS 258 HE1 -0.06 -0.10 -0.01 -0.04 7.75 7.53 1xl4A1 ALA 259 H -0.88 0.63 0.42 -0.55 8.40 8.02 1xl4A1 ALA 259 HA -0.09 0.30 1.05 -0.75 4.34 4.84 1xl4A1 ALA 259 HB3 -0.14 0.06 -0.06 -0.04 1.41 1.23 1xl4A1 TYR 260 H 0.20 0.58 0.38 -0.55 8.29 8.89 1xl4A1 TYR 260 HA 0.05 0.17 0.97 -0.75 4.56 5.00 1xl4A1 TYR 260 HB2 0.14 -0.07 -0.01 -0.04 3.06 3.08 1xl4A1 TYR 260 HB3 0.07 0.05 0.00 -0.04 2.98 3.06 1xl4A1 TYR 260 HD2 0.11 0.03 -0.09 -0.04 7.15 7.16 1xl4A1 TYR 260 HE2 0.12 0.06 -0.34 -0.04 6.85 6.65 1xl4A1 SER 261 H 0.18 0.13 0.18 -0.55 8.46 8.40 1xl4A1 SER 261 HA 0.13 0.28 0.87 -0.75 4.49 5.02 1xl4A1 SER 261 HB2 0.04 -0.00 0.18 -0.04 3.95 4.12 1xl4A1 SER 261 HB3 0.06 0.09 0.07 -0.04 3.93 4.10 1xl4A1 CYS 262 H 0.08 0.32 0.18 -0.55 8.50 8.53 1xl4A1 CYS 262 HA 0.20 0.07 0.32 -0.75 4.58 4.41 1xl4A1 CYS 262 HB2 0.05 -0.02 0.09 -0.04 2.97 3.05 1xl4A1 CYS 262 HB3 0.14 -0.01 0.03 -0.04 2.97 3.09 1xl4A1 ASP 263 H 0.06 0.08 -0.21 -0.55 8.40 7.78 1xl4A1 ASP 263 HA 0.07 0.08 0.40 -0.75 4.63 4.43 1xl4A1 ASP 263 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.69 1xl4A1 ASP 263 HB3 0.04 0.04 0.06 -0.04 2.70 2.79 1xl4A1 GLU 264 H 0.09 0.42 -0.52 -0.55 8.60 8.05 1xl4A1 GLU 264 HA 0.05 0.18 0.73 -0.75 4.29 4.50 1xl4A1 GLU 264 HB2 0.22 0.02 0.16 -0.04 2.09 2.45 1xl4A1 GLU 264 HB3 0.21 0.13 0.31 -0.04 1.99 2.59 1xl4A1 GLU 264 HG2 0.10 0.07 -0.09 -0.04 2.34 2.38 1xl4A1 GLU 264 HG3 0.10 -0.18 -0.05 -0.04 2.34 2.17 1xl4A1 ILE 265 H 0.02 0.42 -0.47 -0.55 8.25 7.67 1xl4A1 ILE 265 HA -0.26 0.15 0.82 -0.75 4.18 4.13 1xl4A1 ILE 265 HB -0.06 0.08 0.09 -0.04 1.89 1.96 1xl4A1 ILE 265 HG12 -0.40 0.00 -0.23 -0.04 1.49 0.82 1xl4A1 ILE 265 HG13 -0.08 0.08 -0.17 -0.04 1.21 0.99 1xl4A1 ILE 265 HG23 -0.82 -0.05 -0.38 -0.04 0.93 -0.36 1xl4A1 ILE 265 HD13 -0.35 -0.02 -0.16 -0.04 0.88 0.31 1xl4A1 ILE 266 H -0.25 0.61 0.12 -0.55 8.25 8.19 1xl4A1 ILE 266 HA 0.02 0.19 0.87 -0.75 4.18 4.50 1xl4A1 ILE 266 HB -0.22 -0.06 0.20 -0.04 1.89 1.77 1xl4A1 ILE 266 HG12 -0.13 0.15 -0.05 -0.04 1.49 1.42 1xl4A1 ILE 266 HG13 -0.10 -0.01 -0.06 -0.04 1.21 1.00 1xl4A1 ILE 266 HG23 -0.07 0.01 -0.12 -0.04 0.93 0.71 1xl4A1 ILE 266 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 1xl4A1 TRP 267 H 0.39 0.25 0.07 -0.55 7.97 8.13 1xl4A1 TRP 267 HA -0.12 0.02 0.57 -0.75 4.62 4.33 1xl4A1 TRP 267 HB2 -0.07 0.01 0.18 -0.04 3.23 3.31 1xl4A1 TRP 267 HB3 -0.07 0.03 0.08 -0.04 3.23 3.22 1xl4A1 TRP 267 HD1 -0.06 0.17 0.08 -0.04 7.22 7.37 1xl4A1 TRP 267 HE1 -0.04 0.08 -0.00 -0.04 10.20 10.20 1xl4A1 TRP 267 HE3 -0.06 0.03 0.01 -0.04 7.59 7.53 1xl4A1 TRP 267 HZ2 -0.02 0.03 -0.33 -0.04 7.44 7.09 1xl4A1 TRP 267 HZ3 -0.06 0.08 -0.02 -0.04 7.13 7.10 1xl4A1 TRP 267 HH2 -0.03 0.10 -0.34 -0.04 7.19 6.88 1xl4A1 GLY 268 H -0.09 0.71 0.43 -0.55 8.43 8.94 1xl4A1 GLY 268 HA2 -0.07 -0.06 0.48 -0.51 4.01 3.84 1xl4A1 GLY 268 HA3 -0.00 0.08 0.71 -0.51 4.01 4.29 1xl4A1 GLY 269 H -0.21 0.31 -0.43 -0.55 8.43 7.56 1xl4A1 GLY 269 HA2 -0.16 0.28 0.46 -0.51 4.01 4.07 1xl4A1 GLY 269 HA3 -0.26 -0.01 0.23 -0.51 4.01 3.46 1xl4A1 HIS 270 H -0.10 0.43 0.23 -0.55 8.41 8.42 1xl4A1 HIS 270 HA -0.19 0.08 0.65 -0.75 4.63 4.42 1xl4A1 HIS 270 HB2 -0.04 -0.07 -0.00 -0.04 3.26 3.11 1xl4A1 HIS 270 HB3 -0.02 0.02 0.04 -0.04 3.20 3.19 1xl4A1 HIS 270 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.86 1xl4A1 HIS 270 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.66 1xl4A1 PHE 271 H -0.01 0.08 0.05 -0.55 8.34 7.92 1xl4A1 PHE 271 HA -0.07 0.26 0.60 -0.75 4.62 4.65 1xl4A1 PHE 271 HB2 -0.08 -0.09 0.01 -0.04 3.15 2.95 1xl4A1 PHE 271 HB3 -0.14 0.11 -0.01 -0.04 3.06 2.98 1xl4A1 PHE 271 HD2 -0.16 0.09 -0.08 -0.04 7.28 7.09 1xl4A1 PHE 271 HE2 -0.17 -0.04 -0.26 -0.04 7.38 6.86 1xl4A1 PHE 271 HZ -0.19 0.25 -0.02 -0.04 7.32 7.32 1xl4A1 VAL 272 H 0.12 0.42 0.15 -0.55 8.24 8.38 1xl4A1 VAL 272 HA 0.07 0.08 0.73 -0.75 4.13 4.25 1xl4A1 VAL 272 HB 0.05 0.08 -0.02 -0.04 2.12 2.19 1xl4A1 VAL 272 HG13 0.04 0.05 -0.07 -0.04 0.97 0.95 1xl4A1 VAL 272 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 1xl4A1 ASP 273 H 0.07 0.10 0.10 -0.55 8.40 8.12 1xl4A1 ASP 273 HA 0.12 -0.01 0.35 -0.75 4.63 4.33 1xl4A1 ASP 273 HB2 0.10 0.06 0.11 -0.04 2.71 2.94 1xl4A1 ASP 273 HB3 0.19 -0.06 0.07 -0.04 2.70 2.86 1xl4A1 VAL 274 H 0.04 0.07 0.14 -0.55 8.24 7.94 1xl4A1 VAL 274 HA -0.05 0.25 0.59 -0.75 4.13 4.16 1xl4A1 VAL 274 HB -0.24 -0.10 -0.00 -0.04 2.12 1.74 1xl4A1 VAL 274 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 1xl4A1 VAL 274 HG23 -0.43 -0.01 -0.03 -0.04 0.95 0.44 1xl4A1 PHE 275 H 0.26 0.06 -0.26 -0.55 8.34 7.85 1xl4A1 PHE 275 HA 0.01 0.17 0.95 -0.75 4.62 5.00 1xl4A1 PHE 275 HB2 0.01 0.03 0.03 -0.04 3.15 3.18 1xl4A1 PHE 275 HB3 0.01 0.00 0.01 -0.04 3.06 3.04 1xl4A1 PHE 275 HD2 0.01 -0.07 -0.10 -0.04 7.28 7.09 1xl4A1 PHE 275 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1xl4A1 PHE 275 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1xl4A1 THR 276 H 0.12 0.38 0.23 -0.55 8.28 8.46 1xl4A1 THR 276 HA 0.07 0.23 0.81 -0.75 4.39 4.75 1xl4A1 THR 276 HB 0.03 -0.07 0.13 -0.04 4.32 4.37 1xl4A1 THR 276 HG23 0.02 0.01 -0.11 -0.04 1.22 1.11 1xl4A1 THR 277 H 0.04 0.23 0.02 -0.55 8.28 8.02 1xl4A1 THR 277 HA 0.04 0.17 0.57 -0.75 4.39 4.41 1xl4A1 THR 277 HB 0.02 -0.04 -0.00 -0.04 4.32 4.26 1xl4A1 THR 277 HG23 0.01 0.07 -0.27 -0.04 1.22 0.99 1xl4A1 LEU 278 H 0.02 0.61 0.08 -0.55 8.37 8.54 1xl4A1 LEU 278 HA 0.01 0.11 0.48 -0.75 4.35 4.20 1xl4A1 LEU 278 HB2 0.01 -0.07 0.14 -0.04 1.64 1.69 1xl4A1 LEU 278 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 1xl4A1 LEU 278 HG 0.02 0.10 -0.05 -0.04 1.64 1.67 1xl4A1 LEU 278 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1xl4A1 LEU 278 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1xl4A1 PRO 279 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1xl4A1 PRO 279 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 1xl4A1 PRO 279 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1xl4A1 PRO 279 HG2 0.00 -0.05 0.09 -0.04 2.03 2.03 1xl4A1 PRO 279 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 1xl4A1 PRO 279 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1xl4A1 PRO 279 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 1xl4A1 ASP 280 H 0.01 0.02 -0.27 -0.55 8.40 7.60 1xl4A1 ASP 280 HA 0.00 0.10 0.43 -0.75 4.63 4.41 1xl4A1 ASP 280 HB2 0.00 0.04 0.05 -0.04 2.71 2.76 1xl4A1 ASP 280 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1xl4A1 GLY 281 H 0.01 0.12 -0.23 -0.55 8.43 7.78 1xl4A1 GLY 281 HA2 0.01 0.08 0.18 -0.51 4.01 3.76 1xl4A1 GLY 281 HA3 0.00 0.19 0.88 -0.51 4.01 4.57 1xl4A1 ARG 282 H 0.01 -0.04 0.05 -0.55 8.46 7.93 1xl4A1 ARG 282 HA 0.00 0.16 0.79 -0.75 4.34 4.54 1xl4A1 ARG 282 HB2 0.01 0.05 0.08 -0.04 1.90 1.99 1xl4A1 ARG 282 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1xl4A1 ARG 282 HG2 0.01 -0.15 0.09 -0.04 1.67 1.57 1xl4A1 ARG 282 HG3 0.01 0.10 -0.00 -0.04 1.67 1.74 1xl4A1 ARG 282 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1xl4A1 ARG 282 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1xl4A1 ARG 283 H 0.01 0.08 0.17 -0.55 8.46 8.17 1xl4A1 ARG 283 HA 0.06 0.33 0.45 -0.75 4.34 4.44 1xl4A1 ARG 283 HB2 0.01 -0.03 0.07 -0.04 1.90 1.91 1xl4A1 ARG 283 HB3 0.12 -0.11 0.10 -0.04 1.80 1.86 1xl4A1 ARG 283 HG2 -0.01 0.03 0.09 -0.04 1.67 1.74 1xl4A1 ARG 283 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.59 1xl4A1 ARG 283 HD2 0.08 -0.06 0.02 -0.04 3.22 3.22 1xl4A1 ARG 283 HD3 0.01 0.09 -0.03 -0.04 3.22 3.25 1xl4A1 ALA 284 H 0.22 0.16 0.06 -0.55 8.40 8.29 1xl4A1 ALA 284 HA 0.10 0.04 0.41 -0.75 4.34 4.14 1xl4A1 ALA 284 HB3 0.03 0.07 -0.09 -0.04 1.41 1.38 1xl4A1 LEU 285 H 0.03 0.18 0.08 -0.55 8.37 8.12 1xl4A1 LEU 285 HA -0.51 0.05 0.37 -0.75 4.35 3.51 1xl4A1 LEU 285 HB2 -0.25 -0.02 0.07 -0.04 1.64 1.41 1xl4A1 LEU 285 HB3 -0.12 0.03 0.17 -0.04 1.64 1.69 1xl4A1 LEU 285 HG -0.19 -0.08 -0.30 -0.04 1.64 1.02 1xl4A1 LEU 285 HD13 -0.43 0.03 -0.16 -0.04 0.93 0.33 1xl4A1 LEU 285 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.64 1xl4A1 ASP 286 H -0.17 0.96 0.50 -0.55 8.40 9.14 1xl4A1 ASP 286 HA -0.05 0.12 0.80 -0.75 4.63 4.75 1xl4A1 ASP 286 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 1xl4A1 ASP 286 HB3 -0.03 0.08 0.21 -0.04 2.70 2.93 1xl4A1 LEU 287 H -0.07 0.39 0.05 -0.55 8.37 8.18 1xl4A1 LEU 287 HA -0.03 0.06 0.37 -0.75 4.35 4.00 1xl4A1 LEU 287 HB2 -0.08 0.03 0.03 -0.04 1.64 1.58 1xl4A1 LEU 287 HB3 -0.15 0.02 0.10 -0.04 1.64 1.56 1xl4A1 LEU 287 HG -0.14 0.07 -0.02 -0.04 1.64 1.50 1xl4A1 LEU 287 HD13 -0.18 0.03 -0.03 -0.04 0.93 0.71 1xl4A1 LEU 287 HD23 -0.31 0.00 -0.10 -0.04 0.89 0.45 1xl4A1 GLY 288 H -0.00 -0.01 -0.94 -0.55 8.43 6.93 1xl4A1 GLY 288 HA2 0.06 0.15 0.53 -0.51 4.01 4.24 1xl4A1 GLY 288 HA3 0.03 0.04 0.21 -0.51 4.01 3.78 1xl4A1 LYS 289 H 0.02 0.59 -0.05 -0.55 8.42 8.42 1xl4A1 LYS 289 HA 0.05 0.16 0.78 -0.75 4.32 4.56 1xl4A1 LYS 289 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 1xl4A1 LYS 289 HB3 0.02 0.05 0.03 -0.04 1.79 1.84 1xl4A1 LYS 289 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 1xl4A1 LYS 289 HG3 0.03 -0.09 -0.16 -0.04 1.46 1.20 1xl4A1 LYS 289 HD2 0.03 0.09 -0.05 -0.04 1.69 1.71 1xl4A1 LYS 289 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1xl4A1 LYS 289 HE2 0.02 -0.09 -0.09 -0.04 2.99 2.79 1xl4A1 LYS 289 HE3 0.01 0.06 -0.11 -0.04 2.99 2.90 1xl4A1 PHE 290 H 0.09 0.09 -0.42 -0.55 8.34 7.55 1xl4A1 PHE 290 HA -0.15 0.05 0.27 -0.75 4.62 4.04 1xl4A1 PHE 290 HB2 -0.22 -0.09 0.08 -0.04 3.15 2.88 1xl4A1 PHE 290 HB3 -0.44 0.11 -0.01 -0.04 3.06 2.68 1xl4A1 PHE 290 HD2 -0.56 -0.01 -0.20 -0.04 7.28 6.47 1xl4A1 PHE 290 HE2 -0.18 -0.01 -0.47 -0.04 7.38 6.68 1xl4A1 PHE 290 HZ -0.22 -0.04 -0.81 -0.04 7.32 6.22 1xl4A1 HIS 291 H 0.07 0.13 -0.44 -0.55 8.41 7.62 1xl4A1 HIS 291 HA 0.03 0.11 0.72 -0.75 4.63 4.73 1xl4A1 HIS 291 HB2 0.09 0.06 -0.04 -0.04 3.26 3.34 1xl4A1 HIS 291 HB3 0.10 -0.03 0.16 -0.04 3.20 3.38 1xl4A1 HIS 291 HD2 0.12 0.06 -0.01 -0.04 6.97 7.10 1xl4A1 HIS 291 HE1 0.21 0.48 0.10 -0.04 7.75 8.51 1xl4A1 GLU 292 H 0.07 0.59 -0.35 -0.55 8.60 8.35 1xl4A1 GLU 292 HA 0.08 0.05 0.59 -0.75 4.29 4.26 1xl4A1 GLU 292 HB2 0.05 0.24 0.18 -0.04 2.09 2.52 1xl4A1 GLU 292 HB3 0.05 -0.05 -0.08 -0.04 1.99 1.86 1xl4A1 GLU 292 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 1xl4A1 GLU 292 HG3 0.07 0.00 0.00 -0.04 2.34 2.38 1xl4A1 ILE 293 H 0.02 0.18 0.14 -0.55 8.25 8.04 1xl4A1 ILE 293 HA -0.06 0.25 0.96 -0.75 4.18 4.58 1xl4A1 ILE 293 HB -0.07 -0.03 0.02 -0.04 1.89 1.77 1xl4A1 ILE 293 HG12 -0.46 0.01 -0.32 -0.04 1.49 0.67 1xl4A1 ILE 293 HG13 -0.02 0.05 -0.69 -0.04 1.21 0.51 1xl4A1 ILE 293 HG23 -0.21 -0.00 -0.24 -0.04 0.93 0.44 1xl4A1 ILE 293 HD13 -0.21 -0.01 -0.20 -0.04 0.88 0.42 1xl4A1 ALA 294 H 0.00 0.61 0.20 -0.55 8.40 8.67 1xl4A1 ALA 294 HA 0.04 0.05 0.57 -0.75 4.34 4.25 1xl4A1 ALA 294 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 1xl4A1 GLN 295 H 0.05 0.24 0.19 -0.55 8.47 8.41 1xl4A1 GLN 295 HA 0.04 0.17 0.64 -0.75 4.36 4.46 1xl4A1 GLN 295 HB2 -0.05 -0.01 -0.09 -0.04 2.15 1.96 1xl4A1 GLN 295 HB3 -0.24 0.08 -0.16 -0.04 2.02 1.66 1xl4A1 GLN 295 HG2 -0.07 0.03 -0.13 -0.04 2.40 2.19 1xl4A1 GLN 295 HG3 -0.06 0.03 -0.36 -0.04 2.39 1.96 1xl4A1 GLN 295 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.81 1xl4A1 GLN 295 HE22 -0.06 0.07 -0.04 -0.04 7.69 7.62 1xl4A1 HIS 296 H 0.04 0.19 0.10 -0.55 8.41 8.20 1xl4A1 HIS 296 HA -0.06 0.08 0.63 -0.75 4.63 4.52 1xl4A1 HIS 296 HB2 -0.05 0.01 0.06 -0.04 3.26 3.24 1xl4A1 HIS 296 HB3 -0.13 0.00 0.12 -0.04 3.20 3.15 1xl4A1 HIS 296 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.88 1xl4A1 HIS 296 HE1 0.03 -0.10 -0.14 -0.04 7.75 7.49 1xl4A1 HIS 297 H -0.48 0.18 0.19 -0.55 8.41 7.76 1xl4A1 HIS 297 HA -0.27 0.14 0.87 -0.75 4.63 4.62 1xl4A1 HIS 297 HB2 -0.26 -0.03 0.11 -0.04 3.26 3.04 1xl4A1 HIS 297 HB3 -0.17 0.07 0.00 -0.04 3.20 3.06 1xl4A1 HIS 297 HD2 -0.12 0.12 -0.04 -0.04 6.97 6.89 1xl4A1 HIS 297 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 1xl4A1 HIS 298 H -0.06 0.15 0.13 -0.55 8.41 8.09 1xl4A1 HIS 298 HA 0.04 0.10 0.70 -0.75 4.63 4.72 1xl4A1 HIS 298 HB2 0.05 0.05 0.06 -0.04 3.26 3.38 1xl4A1 HIS 298 HB3 0.09 -0.05 0.03 -0.04 3.20 3.23 1xl4A1 HIS 298 HD2 0.04 0.02 0.03 -0.04 6.97 7.02 1xl4A1 HIS 298 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1xl4A1 HIS 299 H 0.23 0.08 0.07 -0.55 8.41 8.25 1xl4A1 HIS 299 HA 0.04 0.16 0.32 -0.75 4.63 4.40 1xl4A1 HIS 299 HB2 0.07 -0.01 0.12 -0.04 3.26 3.41 1xl4A1 HIS 299 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 1xl4A1 HIS 299 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1xl4A1 HIS 299 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73