============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TRP 23 1.040 36.661 -63.186 194.453 -99.200 -91.000 TRP6 23 1.020 37.275 -62.381 196.595 -99.200 -91.000 HIS 27 0.900 43.231 -65.481 189.621 -99.200 -91.000 TYR 28 0.840 46.230 -63.994 195.042 -99.200 -91.000 HIS 29 0.900 45.197 -70.405 198.851 -99.200 -91.000 TRP 36 1.040 59.203 -69.290 191.322 -99.200 -91.000 TRP6 36 1.020 58.277 -67.142 191.005 -99.200 -91.000 PHE 39 1.000 52.738 -68.045 188.227 -99.200 -91.000 TYR 47 0.840 50.611 -66.380 175.289 -99.200 -91.000 PHE 54 1.000 39.652 -64.026 172.132 -99.200 -91.000 TYR 58 0.840 40.172 -63.765 165.339 -99.200 -91.000 PHE 73 1.000 43.201 -73.764 166.393 -99.200 -91.000 PHE 77 1.000 48.159 -70.974 168.432 -99.200 -91.000 PHE 78 1.000 51.342 -70.105 164.216 -99.200 -91.000 PHE 79 1.000 43.934 -61.787 163.160 -99.200 -91.000 TYR 89 0.840 55.031 -60.249 162.926 -99.200 -91.000 TYR 122 0.840 55.158 -56.909 194.216 -99.200 -91.000 PHE 125 1.000 59.651 -62.104 191.330 -99.200 -91.000 PHE 134 1.000 60.453 -73.567 213.972 -99.200 -91.000 PHE 143 1.000 70.067 -70.310 231.523 -99.200 -91.000 HIS 167 0.900 54.269 -64.613 220.768 -99.200 -91.000 PHE 182 1.000 39.247 -75.293 229.992 -99.200 -91.000 PHE 185 1.000 44.957 -73.258 221.827 -99.200 -91.000 HIS 186 0.900 47.782 -72.905 230.223 -99.200 -91.000 PHE 198 1.000 66.917 -66.511 214.032 -99.200 -91.000 TRP 202 1.040 66.437 -66.774 220.452 -99.200 -91.000 TRP6 202 1.020 64.652 -65.528 219.521 -99.200 -91.000 HIS 206 0.900 57.813 -71.704 230.502 -99.200 -91.000 HIS 210 0.900 57.059 -69.082 242.095 -99.200 -91.000 HIS 211 0.900 55.008 -66.384 239.396 -99.200 -91.000 TYR 215 0.840 56.654 -75.323 240.570 -99.200 -91.000 HIS 226 0.900 47.055 -85.931 222.806 -99.200 -91.000 PHE 229 1.000 55.145 -78.416 225.655 -99.200 -91.000 PHE 233 1.000 61.924 -66.326 213.664 -99.200 -91.000 HIS 236 0.900 61.592 -55.950 207.614 -99.200 -91.000 HIS 237 0.900 65.296 -63.109 205.556 -99.200 -91.000 PHE 240 1.000 63.328 -63.324 201.219 -99.200 -91.000 HIS 245 0.900 54.147 -66.116 208.627 -99.200 -91.000 HIS 248 0.900 59.041 -78.217 214.410 -99.200 -91.000 TYR 250 0.840 59.525 -78.799 219.232 -99.200 -91.000 TRP 257 1.040 60.808 -85.042 230.484 -99.200 -91.000 TRP6 257 1.020 59.805 -83.631 232.097 -99.200 -91.000 HIS 260 0.900 72.179 -80.517 230.109 -99.200 -91.000 PHE 261 1.000 68.158 -78.065 222.345 -99.200 -91.000 PHE 265 1.000 76.487 -69.154 218.252 -99.200 -91.000 PHE 280 1.000 69.178 -75.825 215.298 -99.200 -91.000 HIS 281 0.900 67.616 -80.973 213.921 -99.200 -91.000 HIS 286 0.900 73.818 -89.610 234.360 -99.200 -91.000 HIS 287 0.900 72.660 -92.577 227.700 -99.200 -91.000 HIS 288 0.900 70.415 -91.860 235.409 -99.200 -91.000 HIS 289 0.900 76.137 -94.763 236.851 -99.200 -91.000 HIS 290 0.900 70.933-100.326 231.953 -99.200 -91.000 HIS 291 0.900 72.912-101.218 239.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xl6A1 LYS 11 HA 0.02 -0.05 0.19 -0.75 4.32 3.72 1xl6A1 PRO 12 HA 0.05 0.08 0.57 -0.51 4.44 4.63 1xl6A1 PRO 12 HB2 0.02 0.03 -0.12 -0.04 2.28 2.17 1xl6A1 PRO 12 HB3 0.02 0.01 0.06 -0.04 2.02 2.06 1xl6A1 PRO 12 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 1xl6A1 PRO 12 HG3 0.00 0.03 -0.02 -0.04 2.03 2.01 1xl6A1 PRO 12 HD2 -0.07 0.09 0.14 -0.04 3.68 3.80 1xl6A1 PRO 12 HD3 -0.02 0.11 0.15 -0.04 3.65 3.85 1xl6A1 ARG 13 H 0.04 0.11 0.08 -0.55 8.46 8.14 1xl6A1 ARG 13 HA 0.06 0.12 0.60 -0.75 4.34 4.37 1xl6A1 ARG 13 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 1xl6A1 ARG 13 HB3 -0.00 0.21 -0.22 -0.04 1.80 1.75 1xl6A1 ARG 13 HG2 0.02 0.04 -0.07 -0.04 1.67 1.62 1xl6A1 ARG 13 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1xl6A1 ARG 13 HD2 -0.03 0.25 -0.03 -0.04 3.22 3.37 1xl6A1 ARG 13 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.07 1xl6A1 ILE 14 H 0.12 0.23 0.12 -0.55 8.25 8.17 1xl6A1 ILE 14 HA 0.04 0.07 0.36 -0.75 4.18 3.89 1xl6A1 ILE 14 HB 0.04 0.03 0.11 -0.04 1.89 2.03 1xl6A1 ILE 14 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.43 1xl6A1 ILE 14 HG13 0.22 0.10 0.02 -0.04 1.21 1.50 1xl6A1 ILE 14 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1xl6A1 ILE 14 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1xl6A1 LEU 15 H -0.01 0.12 -0.11 -0.55 8.37 7.82 1xl6A1 LEU 15 HA -0.02 0.15 0.82 -0.75 4.35 4.55 1xl6A1 LEU 15 HB2 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1xl6A1 LEU 15 HB3 -0.05 0.07 -0.16 -0.04 1.64 1.45 1xl6A1 LEU 15 HG -0.03 -0.06 -0.22 -0.04 1.64 1.29 1xl6A1 LEU 15 HD13 -0.03 0.00 -0.14 -0.04 0.93 0.72 1xl6A1 LEU 15 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 1xl6A1 ASN 16 H -0.04 0.69 0.09 -0.55 8.53 8.72 1xl6A1 ASN 16 HA -0.05 0.11 0.43 -0.75 4.76 4.49 1xl6A1 ASN 16 HB2 -0.05 -0.07 0.06 -0.04 2.88 2.78 1xl6A1 ASN 16 HB3 -0.06 -0.14 0.12 -0.04 2.79 2.67 1xl6A1 ASN 16 HD21 -0.01 0.03 -0.17 -0.04 7.03 6.85 1xl6A1 ASN 16 HD22 -0.02 -0.05 -0.19 -0.04 7.74 7.44 1xl6A1 SER 17 H -0.11 0.15 0.17 -0.55 8.46 8.12 1xl6A1 SER 17 HA -0.38 0.31 0.47 -0.75 4.49 4.14 1xl6A1 SER 17 HB2 -0.12 -0.06 0.20 -0.04 3.95 3.93 1xl6A1 SER 17 HB3 -0.25 0.05 0.09 -0.04 3.93 3.78 1xl6A1 ASP 18 H -0.14 0.03 -0.21 -0.55 8.40 7.54 1xl6A1 ASP 18 HA -0.19 0.29 0.75 -0.75 4.63 4.73 1xl6A1 ASP 18 HB2 -0.01 0.08 0.20 -0.04 2.71 2.94 1xl6A1 ASP 18 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1xl6A1 GLY 19 H -0.20 0.45 -0.69 -0.55 8.43 7.44 1xl6A1 GLY 19 HA2 -0.10 0.06 0.03 -0.51 4.01 3.50 1xl6A1 GLY 19 HA3 -0.07 0.07 0.19 -0.51 4.01 3.69 1xl6A1 SER 20 H -0.05 -0.06 -0.46 -0.55 8.46 7.33 1xl6A1 SER 20 HA 0.00 0.13 0.63 -0.75 4.49 4.50 1xl6A1 SER 20 HB2 0.00 0.10 -0.00 -0.04 3.95 4.00 1xl6A1 SER 20 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.91 1xl6A1 SER 21 H 0.01 0.13 0.15 -0.55 8.46 8.21 1xl6A1 SER 21 HA 0.01 0.12 0.54 -0.75 4.49 4.40 1xl6A1 SER 21 HB2 0.03 0.04 0.11 -0.04 3.95 4.08 1xl6A1 SER 21 HB3 0.02 0.00 0.15 -0.04 3.93 4.05 1xl6A1 ASN 22 H 0.01 0.65 0.31 -0.55 8.53 8.95 1xl6A1 ASN 22 HA 0.00 0.14 0.75 -0.75 4.76 4.90 1xl6A1 ASN 22 HB2 -0.00 -0.11 -0.07 -0.04 2.88 2.65 1xl6A1 ASN 22 HB3 0.01 0.24 0.11 -0.04 2.79 3.11 1xl6A1 ASN 22 HD21 0.01 -0.10 0.03 -0.04 7.03 6.93 1xl6A1 ASN 22 HD22 0.01 0.26 0.04 -0.04 7.74 8.01 1xl6A1 ILE 23 H 0.01 -0.00 -0.34 -0.55 8.25 7.37 1xl6A1 ILE 23 HA 0.01 0.11 0.62 -0.75 4.18 4.16 1xl6A1 ILE 23 HB 0.02 -0.02 -0.05 -0.04 1.89 1.79 1xl6A1 ILE 23 HG12 0.02 -0.09 0.02 -0.04 1.49 1.40 1xl6A1 ILE 23 HG13 0.03 0.00 -0.01 -0.04 1.21 1.19 1xl6A1 ILE 23 HG23 0.01 0.07 0.02 -0.04 0.93 0.99 1xl6A1 ILE 23 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1xl6A1 THR 24 H 0.00 0.11 0.16 -0.55 8.28 8.00 1xl6A1 THR 24 HA 0.00 0.13 0.64 -0.75 4.39 4.41 1xl6A1 THR 24 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 1xl6A1 THR 24 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 1xl6A1 ARG 25 H -0.00 0.20 0.17 -0.55 8.46 8.27 1xl6A1 ARG 25 HA 0.00 0.17 0.87 -0.75 4.34 4.62 1xl6A1 ARG 25 HB2 -0.00 -0.02 -0.01 -0.04 1.90 1.83 1xl6A1 ARG 25 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 1xl6A1 ARG 25 HG2 0.00 0.06 -0.39 -0.04 1.67 1.31 1xl6A1 ARG 25 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.57 1xl6A1 ARG 25 HD2 0.00 0.02 -0.08 -0.04 3.22 3.13 1xl6A1 ARG 25 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1xl6A1 LEU 26 H -0.00 0.19 0.12 -0.55 8.37 8.13 1xl6A1 LEU 26 HA -0.00 0.19 1.06 -0.75 4.35 4.85 1xl6A1 LEU 26 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.74 1xl6A1 LEU 26 HB3 -0.00 0.01 0.00 -0.04 1.64 1.61 1xl6A1 LEU 26 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 1xl6A1 LEU 26 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1xl6A1 LEU 26 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.85 1xl6A1 GLY 27 H -0.01 0.28 0.18 -0.55 8.43 8.34 1xl6A1 GLY 27 HA2 -0.01 0.11 0.71 -0.51 4.01 4.31 1xl6A1 GLY 27 HA3 -0.01 0.10 0.30 -0.51 4.01 3.88 1xl6A1 LEU 28 H -0.01 -1.15 0.42 -0.55 8.37 7.08 1xl6A1 LEU 28 HA -0.01 0.09 0.39 -0.75 4.35 4.07 1xl6A1 LEU 28 HB2 -0.01 -0.04 -0.12 -0.04 1.64 1.43 1xl6A1 LEU 28 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.69 1xl6A1 LEU 28 HG -0.01 0.14 -0.20 -0.04 1.64 1.53 1xl6A1 LEU 28 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1xl6A1 LEU 28 HD23 -0.01 -0.00 0.14 -0.04 0.89 0.98 1xl6A1 GLU 29 H -0.01 -0.53 0.31 -0.55 8.60 7.83 1xl6A1 GLU 29 HA -0.02 0.15 0.84 -0.75 4.29 4.50 1xl6A1 GLU 29 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1xl6A1 GLU 29 HB3 -0.02 0.03 0.05 -0.04 1.99 2.00 1xl6A1 GLU 29 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.30 1xl6A1 GLU 29 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.22 1xl6A1 LYS 30 H -0.03 0.09 0.16 -0.55 8.42 8.08 1xl6A1 LYS 30 HA -0.04 0.01 0.43 -0.75 4.32 3.96 1xl6A1 LYS 30 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.73 1xl6A1 LYS 30 HB3 -0.03 0.10 -0.15 -0.04 1.79 1.66 1xl6A1 LYS 30 HG2 -0.06 0.00 -0.05 -0.04 1.46 1.31 1xl6A1 LYS 30 HG3 -0.06 0.00 -0.16 -0.04 1.46 1.21 1xl6A1 LYS 30 HD2 -0.08 -0.08 0.22 -0.04 1.69 1.71 1xl6A1 LYS 30 HD3 -0.08 0.00 0.07 -0.04 1.68 1.64 1xl6A1 LYS 30 HE2 -0.13 -0.02 -0.02 -0.04 2.99 2.78 1xl6A1 LYS 30 HE3 -0.15 0.03 -0.13 -0.04 2.99 2.70 1xl6A1 ARG 31 H -0.07 0.30 0.21 -0.55 8.46 8.35 1xl6A1 ARG 31 HA -0.03 0.08 0.45 -0.75 4.34 4.09 1xl6A1 ARG 31 HB2 -0.02 -0.04 -0.09 -0.04 1.90 1.71 1xl6A1 ARG 31 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 1xl6A1 ARG 31 HG2 -0.02 0.03 0.16 -0.04 1.67 1.80 1xl6A1 ARG 31 HG3 -0.02 0.13 -0.53 -0.04 1.67 1.21 1xl6A1 ARG 31 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.04 1xl6A1 ARG 31 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1xl6A1 GLY 32 H 0.02 0.14 0.13 -0.55 8.43 8.17 1xl6A1 GLY 32 HA2 -0.25 0.28 0.94 -0.51 4.01 4.47 1xl6A1 GLY 32 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 1xl6A1 TRP 33 H 0.47 0.18 0.20 -0.55 7.97 8.28 1xl6A1 TRP 33 HA 0.10 0.23 1.25 -0.75 4.62 5.44 1xl6A1 TRP 33 HB2 0.07 0.07 0.01 -0.04 3.23 3.34 1xl6A1 TRP 33 HB3 0.05 0.11 0.02 -0.04 3.23 3.37 1xl6A1 TRP 33 HD1 0.01 0.05 0.01 -0.04 7.22 7.25 1xl6A1 TRP 33 HE1 0.00 0.06 0.02 -0.04 10.20 10.24 1xl6A1 TRP 33 HE3 0.03 -0.11 0.33 -0.04 7.59 7.80 1xl6A1 TRP 33 HZ2 -0.00 0.06 0.03 -0.04 7.44 7.48 1xl6A1 TRP 33 HZ3 -0.01 0.08 0.03 -0.04 7.13 7.19 1xl6A1 TRP 33 HH2 -0.01 0.07 0.02 -0.04 7.19 7.24 1xl6A1 LEU 34 H 1.07 0.17 0.13 -0.55 8.37 9.19 1xl6A1 LEU 34 HA -0.01 0.17 0.32 -0.75 4.35 4.07 1xl6A1 LEU 34 HB2 -0.91 -0.01 0.11 -0.04 1.64 0.79 1xl6A1 LEU 34 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1xl6A1 LEU 34 HG -0.71 0.06 0.05 -0.04 1.64 1.01 1xl6A1 LEU 34 HD13 -0.35 0.02 0.01 -0.04 0.93 0.56 1xl6A1 LEU 34 HD23 -0.28 0.01 -0.01 -0.04 0.89 0.57 1xl6A1 ASP 35 H 0.45 -0.36 -1.27 -0.55 8.40 6.67 1xl6A1 ASP 35 HA 0.40 0.24 0.54 -0.75 4.63 5.05 1xl6A1 ASP 35 HB2 0.24 0.02 -0.13 -0.04 2.71 2.80 1xl6A1 ASP 35 HB3 0.23 -0.13 -0.16 -0.04 2.70 2.59 1xl6A1 ASP 36 H 0.32 -0.04 -0.19 -0.55 8.40 7.95 1xl6A1 ASP 36 HA 0.18 0.04 0.47 -0.75 4.63 4.56 1xl6A1 ASP 36 HB2 0.30 -0.14 0.50 -0.04 2.71 3.32 1xl6A1 ASP 36 HB3 0.20 0.01 0.07 -0.04 2.70 2.94 1xl6A1 HIS 37 H 0.39 0.62 0.19 -0.55 8.41 9.07 1xl6A1 HIS 37 HA 0.09 0.03 0.34 -0.75 4.63 4.34 1xl6A1 HIS 37 HB2 0.15 -0.08 0.09 -0.04 3.26 3.37 1xl6A1 HIS 37 HB3 0.18 0.01 -0.03 -0.04 3.20 3.32 1xl6A1 HIS 37 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.96 1xl6A1 HIS 37 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.67 1xl6A1 TYR 38 H 0.31 0.26 -1.53 -0.55 8.29 6.78 1xl6A1 TYR 38 HA -0.01 0.20 0.84 -0.75 4.56 4.84 1xl6A1 TYR 38 HB2 0.09 -0.00 -0.54 -0.04 3.06 2.56 1xl6A1 TYR 38 HB3 -0.17 -0.03 -0.10 -0.04 2.98 2.64 1xl6A1 TYR 38 HD2 0.00 -0.11 -0.25 -0.04 7.15 6.74 1xl6A1 TYR 38 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 1xl6A1 HIS 39 H 0.32 0.32 0.18 -0.55 8.41 8.69 1xl6A1 HIS 39 HA 0.03 0.27 0.87 -0.75 4.63 5.05 1xl6A1 HIS 39 HB2 0.05 -0.07 0.24 -0.04 3.26 3.44 1xl6A1 HIS 39 HB3 0.03 0.02 0.03 -0.04 3.20 3.24 1xl6A1 HIS 39 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 1xl6A1 HIS 39 HE1 0.10 -0.12 0.01 -0.04 7.75 7.69 1xl6A1 ASP 40 H 0.14 0.22 0.20 -0.55 8.40 8.41 1xl6A1 ASP 40 HA 0.04 0.05 0.37 -0.75 4.63 4.34 1xl6A1 ASP 40 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 1xl6A1 ASP 40 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 1xl6A1 LEU 41 H -0.01 -0.05 -0.90 -0.55 8.37 6.86 1xl6A1 LEU 41 HA 0.02 0.17 0.69 -0.75 4.35 4.47 1xl6A1 LEU 41 HB2 -0.16 -0.09 -0.18 -0.04 1.64 1.17 1xl6A1 LEU 41 HB3 -0.19 0.12 -0.28 -0.04 1.64 1.24 1xl6A1 LEU 41 HG 0.18 0.02 -0.05 -0.04 1.64 1.76 1xl6A1 LEU 41 HD13 -0.15 -0.00 -0.04 -0.04 0.93 0.70 1xl6A1 LEU 41 HD23 -0.38 0.01 -0.07 -0.04 0.89 0.41 1xl6A1 LEU 42 H -0.09 0.19 -0.35 -0.55 8.37 7.58 1xl6A1 LEU 42 HA -0.31 0.23 0.97 -0.75 4.35 4.48 1xl6A1 LEU 42 HB2 -0.17 0.30 0.17 -0.04 1.64 1.90 1xl6A1 LEU 42 HB3 -0.24 -0.04 0.18 -0.04 1.64 1.50 1xl6A1 LEU 42 HG -0.48 -0.02 -0.07 -0.04 1.64 1.03 1xl6A1 LEU 42 HD13 -0.25 -0.03 0.00 -0.04 0.93 0.62 1xl6A1 LEU 42 HD23 -0.29 -0.01 -0.51 -0.04 0.89 0.03 1xl6A1 THR 43 H -0.07 0.27 0.02 -0.55 8.28 7.95 1xl6A1 THR 43 HA -0.10 0.21 0.86 -0.75 4.39 4.61 1xl6A1 THR 43 HB 0.01 0.01 -0.05 -0.04 4.32 4.25 1xl6A1 THR 43 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 1xl6A1 VAL 44 H -0.06 0.05 -0.10 -0.55 8.24 7.58 1xl6A1 VAL 44 HA -0.04 0.04 0.54 -0.75 4.13 3.92 1xl6A1 VAL 44 HB 0.00 -0.08 -0.00 -0.04 2.12 2.00 1xl6A1 VAL 44 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1xl6A1 VAL 44 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1xl6A1 SER 45 H -0.02 0.07 0.15 -0.55 8.46 8.11 1xl6A1 SER 45 HA -0.10 0.15 0.32 -0.75 4.49 4.10 1xl6A1 SER 45 HB2 0.10 0.01 0.10 -0.04 3.95 4.12 1xl6A1 SER 45 HB3 0.03 0.10 0.15 -0.04 3.93 4.18 1xl6A1 TRP 46 H 0.15 0.18 0.16 -0.55 7.97 7.91 1xl6A1 TRP 46 HA 0.13 0.13 0.39 -0.75 4.62 4.52 1xl6A1 TRP 46 HB2 0.04 0.00 0.14 -0.04 3.23 3.37 1xl6A1 TRP 46 HB3 0.09 0.01 0.03 -0.04 3.23 3.32 1xl6A1 TRP 46 HD1 -0.01 -0.06 0.10 -0.04 7.22 7.21 1xl6A1 TRP 46 HE1 -0.07 0.04 0.00 -0.04 10.20 10.13 1xl6A1 TRP 46 HE3 0.09 -0.07 0.02 -0.04 7.59 7.59 1xl6A1 TRP 46 HZ2 -0.07 0.07 -0.09 -0.04 7.44 7.31 1xl6A1 TRP 46 HZ3 -0.00 0.02 0.05 -0.04 7.13 7.15 1xl6A1 TRP 46 HH2 0.64 0.09 0.04 -0.04 7.19 7.92 1xl6A1 PRO 47 HA 0.15 0.07 0.41 -0.51 4.44 4.55 1xl6A1 PRO 47 HB2 0.09 -0.00 -0.00 -0.04 2.28 2.33 1xl6A1 PRO 47 HB3 0.08 0.05 0.05 -0.04 2.02 2.17 1xl6A1 PRO 47 HG2 0.11 0.07 0.05 -0.04 2.03 2.21 1xl6A1 PRO 47 HG3 0.13 0.07 0.06 -0.04 2.03 2.24 1xl6A1 PRO 47 HD2 0.19 0.02 -0.02 -0.04 3.68 3.83 1xl6A1 PRO 47 HD3 0.33 0.12 0.13 -0.04 3.65 4.19 1xl6A1 VAL 48 H 0.10 0.17 -0.50 -0.55 8.24 7.46 1xl6A1 VAL 48 HA 0.04 0.01 0.41 -0.75 4.13 3.84 1xl6A1 VAL 48 HB 0.04 0.22 -0.07 -0.04 2.12 2.27 1xl6A1 VAL 48 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1xl6A1 VAL 48 HG23 0.03 -0.03 0.01 -0.04 0.95 0.92 1xl6A1 PHE 49 H 0.16 0.66 -0.04 -0.55 8.34 8.57 1xl6A1 PHE 49 HA -0.07 0.01 0.36 -0.75 4.62 4.16 1xl6A1 PHE 49 HB2 -0.23 0.16 0.00 -0.04 3.15 3.05 1xl6A1 PHE 49 HB3 -0.01 0.00 0.18 -0.04 3.06 3.19 1xl6A1 PHE 49 HD2 -0.02 0.05 -0.00 -0.04 7.28 7.27 1xl6A1 PHE 49 HE2 -0.07 0.00 -0.02 -0.04 7.38 7.25 1xl6A1 PHE 49 HZ -0.08 -0.06 -0.06 -0.04 7.32 7.09 1xl6A1 ILE 50 H 0.20 0.81 -0.12 -0.55 8.25 8.58 1xl6A1 ILE 50 HA -0.04 0.02 0.37 -0.75 4.18 3.77 1xl6A1 ILE 50 HB 0.09 0.12 0.10 -0.04 1.89 2.17 1xl6A1 ILE 50 HG12 0.23 -0.02 0.01 -0.04 1.49 1.67 1xl6A1 ILE 50 HG13 0.33 0.24 0.01 -0.04 1.21 1.75 1xl6A1 ILE 50 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1xl6A1 ILE 50 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.89 1xl6A1 THR 51 H 0.01 0.45 -0.25 -0.55 8.28 7.94 1xl6A1 THR 51 HA -0.00 -0.01 0.49 -0.75 4.39 4.11 1xl6A1 THR 51 HB -0.00 0.20 0.25 -0.04 4.32 4.73 1xl6A1 THR 51 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 1xl6A1 LEU 52 H -0.08 0.67 0.04 -0.55 8.37 8.46 1xl6A1 LEU 52 HA -0.06 -0.06 0.34 -0.75 4.35 3.81 1xl6A1 LEU 52 HB2 -0.23 0.22 0.14 -0.04 1.64 1.73 1xl6A1 LEU 52 HB3 -0.13 -0.07 0.07 -0.04 1.64 1.47 1xl6A1 LEU 52 HG -0.04 0.08 0.07 -0.04 1.64 1.71 1xl6A1 LEU 52 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1xl6A1 LEU 52 HD23 -0.03 -0.04 0.02 -0.04 0.89 0.80 1xl6A1 ILE 53 H -0.21 0.27 -0.73 -0.55 8.25 7.04 1xl6A1 ILE 53 HA -0.12 0.11 0.91 -0.75 4.18 4.33 1xl6A1 ILE 53 HB -0.34 0.01 0.03 -0.04 1.89 1.56 1xl6A1 ILE 53 HG12 -0.11 -0.00 -0.42 -0.04 1.49 0.92 1xl6A1 ILE 53 HG13 -0.05 -0.07 0.00 -0.04 1.21 1.04 1xl6A1 ILE 53 HG23 -0.34 0.22 0.12 -0.04 0.93 0.88 1xl6A1 ILE 53 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.75 1xl6A1 THR 54 H -0.07 0.72 0.23 -0.55 8.28 8.61 1xl6A1 THR 54 HA -0.00 -0.00 0.48 -0.75 4.39 4.11 1xl6A1 THR 54 HB 0.01 0.02 0.26 -0.04 4.32 4.57 1xl6A1 THR 54 HG23 0.06 -0.03 -0.02 -0.04 1.22 1.18 1xl6A1 GLY 55 H 0.01 0.80 -0.10 -0.55 8.43 8.60 1xl6A1 GLY 55 HA2 0.08 0.02 0.55 -0.51 4.01 4.15 1xl6A1 GLY 55 HA3 0.04 0.07 0.24 -0.51 4.01 3.85 1xl6A1 LEU 56 H 0.02 0.28 -0.26 -0.55 8.37 7.86 1xl6A1 LEU 56 HA 0.05 -0.02 0.32 -0.75 4.35 3.94 1xl6A1 LEU 56 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 1xl6A1 LEU 56 HB3 0.01 0.11 0.22 -0.04 1.64 1.94 1xl6A1 LEU 56 HG 0.06 0.02 -0.21 -0.04 1.64 1.47 1xl6A1 LEU 56 HD13 0.05 -0.03 0.04 -0.04 0.93 0.95 1xl6A1 LEU 56 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1xl6A1 TYR 57 H 0.17 0.67 -0.37 -0.55 8.29 8.21 1xl6A1 TYR 57 HA 0.03 0.01 0.37 -0.75 4.56 4.22 1xl6A1 TYR 57 HB2 0.00 0.14 0.10 -0.04 3.06 3.27 1xl6A1 TYR 57 HB3 0.03 0.10 0.19 -0.04 2.98 3.26 1xl6A1 TYR 57 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 1xl6A1 TYR 57 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1xl6A1 LEU 58 H 0.24 0.51 -0.03 -0.55 8.37 8.55 1xl6A1 LEU 58 HA 0.11 -0.02 0.50 -0.75 4.35 4.19 1xl6A1 LEU 58 HB2 0.18 0.09 0.21 -0.04 1.64 2.07 1xl6A1 LEU 58 HB3 0.29 -0.09 0.07 -0.04 1.64 1.87 1xl6A1 LEU 58 HG 0.31 0.27 0.22 -0.04 1.64 2.39 1xl6A1 LEU 58 HD13 0.16 -0.02 0.04 -0.04 0.93 1.07 1xl6A1 LEU 58 HD23 0.41 -0.03 0.03 -0.04 0.89 1.26 1xl6A1 VAL 59 H 0.11 0.71 -0.01 -0.55 8.24 8.50 1xl6A1 VAL 59 HA 0.14 -0.03 0.39 -0.75 4.13 3.88 1xl6A1 VAL 59 HB 0.05 -0.04 0.10 -0.04 2.12 2.19 1xl6A1 VAL 59 HG13 0.07 0.03 0.03 -0.04 0.97 1.05 1xl6A1 VAL 59 HG23 0.05 0.07 -0.11 -0.04 0.95 0.92 1xl6A1 THR 60 H 0.06 0.36 -0.62 -0.55 8.28 7.53 1xl6A1 THR 60 HA 0.05 0.08 0.69 -0.75 4.39 4.46 1xl6A1 THR 60 HB 0.04 0.14 0.13 -0.04 4.32 4.58 1xl6A1 THR 60 HG23 0.21 -0.03 -0.01 -0.04 1.22 1.34 1xl6A1 ASN 61 H -0.01 0.41 0.06 -0.55 8.53 8.44 1xl6A1 ASN 61 HA -0.01 0.00 0.42 -0.75 4.76 4.42 1xl6A1 ASN 61 HB2 -0.15 0.14 0.34 -0.04 2.88 3.17 1xl6A1 ASN 61 HB3 -0.57 -0.06 0.05 -0.04 2.79 2.17 1xl6A1 ASN 61 HD21 -0.37 0.03 -0.28 -0.04 7.03 6.36 1xl6A1 ASN 61 HD22 -0.27 -0.13 -0.17 -0.04 7.74 7.13 1xl6A1 ALA 62 H 0.26 0.96 0.15 -0.55 8.40 9.22 1xl6A1 ALA 62 HA 0.62 -0.06 0.35 -0.75 4.34 4.50 1xl6A1 ALA 62 HB3 0.40 0.02 0.04 -0.04 1.41 1.83 1xl6A1 LEU 63 H 0.14 0.29 -0.67 -0.55 8.37 7.59 1xl6A1 LEU 63 HA 0.07 0.01 0.50 -0.75 4.35 4.17 1xl6A1 LEU 63 HB2 -0.07 0.16 0.21 -0.04 1.64 1.91 1xl6A1 LEU 63 HB3 -0.14 -0.06 0.03 -0.04 1.64 1.43 1xl6A1 LEU 63 HG 0.03 0.45 0.22 -0.04 1.64 2.29 1xl6A1 LEU 63 HD13 -0.06 -0.03 0.07 -0.04 0.93 0.87 1xl6A1 LEU 63 HD23 -0.02 -0.04 0.03 -0.04 0.89 0.82 1xl6A1 PHE 64 H 0.14 0.68 0.07 -0.55 8.34 8.68 1xl6A1 PHE 64 HA -0.11 -0.01 0.38 -0.75 4.62 4.12 1xl6A1 PHE 64 HB2 -0.02 0.15 0.24 -0.04 3.15 3.47 1xl6A1 PHE 64 HB3 -0.04 -0.08 0.02 -0.04 3.06 2.93 1xl6A1 PHE 64 HD2 -0.17 0.06 0.03 -0.04 7.28 7.17 1xl6A1 PHE 64 HE2 -0.06 0.02 0.02 -0.04 7.38 7.32 1xl6A1 PHE 64 HZ -0.04 0.03 -0.06 -0.04 7.32 7.21 1xl6A1 ALA 65 H 0.26 0.48 -0.58 -0.55 8.40 8.02 1xl6A1 ALA 65 HA 0.43 0.02 0.38 -0.75 4.34 4.41 1xl6A1 ALA 65 HB3 0.09 0.03 -0.00 -0.04 1.41 1.49 1xl6A1 LEU 66 H 0.36 0.57 0.08 -0.55 8.37 8.83 1xl6A1 LEU 66 HA 0.22 -0.06 0.42 -0.75 4.35 4.18 1xl6A1 LEU 66 HB2 0.07 0.19 0.28 -0.04 1.64 2.13 1xl6A1 LEU 66 HB3 0.04 -0.05 0.06 -0.04 1.64 1.64 1xl6A1 LEU 66 HG 0.15 0.26 0.17 -0.04 1.64 2.17 1xl6A1 LEU 66 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.84 1xl6A1 LEU 66 HD23 -0.13 -0.04 0.05 -0.04 0.89 0.73 1xl6A1 ALA 67 H 0.03 0.71 -0.13 -0.55 8.40 8.47 1xl6A1 ALA 67 HA -0.02 0.02 0.37 -0.75 4.34 3.95 1xl6A1 ALA 67 HB3 -0.15 0.02 0.05 -0.04 1.41 1.29 1xl6A1 TYR 68 H 0.14 0.40 -0.41 -0.55 8.29 7.86 1xl6A1 TYR 68 HA 0.08 0.03 0.50 -0.75 4.56 4.41 1xl6A1 TYR 68 HB2 0.10 0.14 0.28 -0.04 3.06 3.54 1xl6A1 TYR 68 HB3 0.02 -0.11 0.01 -0.04 2.98 2.85 1xl6A1 TYR 68 HD2 0.14 -0.06 0.02 -0.04 7.15 7.22 1xl6A1 TYR 68 HE2 0.20 -0.07 -0.07 -0.04 6.85 6.86 1xl6A1 LEU 69 H 0.22 0.57 0.12 -0.55 8.37 8.74 1xl6A1 LEU 69 HA 0.09 0.08 0.47 -0.75 4.35 4.24 1xl6A1 LEU 69 HB2 0.13 0.11 0.11 -0.04 1.64 1.95 1xl6A1 LEU 69 HB3 0.09 -0.05 0.05 -0.04 1.64 1.69 1xl6A1 LEU 69 HG 0.21 0.20 0.06 -0.04 1.64 2.07 1xl6A1 LEU 69 HD13 0.24 -0.01 -0.23 -0.04 0.93 0.90 1xl6A1 LEU 69 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.81 1xl6A1 ALA 70 H 0.08 0.49 -0.43 -0.55 8.40 8.00 1xl6A1 ALA 70 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 1xl6A1 ALA 70 HB3 0.02 0.04 0.08 -0.04 1.41 1.52 1xl6A1 CYS 71 H 0.07 0.63 -0.62 -0.55 8.50 8.04 1xl6A1 CYS 71 HA 0.03 0.08 0.72 -0.75 4.58 4.66 1xl6A1 CYS 71 HB2 0.10 0.32 0.20 -0.04 2.97 3.55 1xl6A1 CYS 71 HB3 0.06 -0.16 0.12 -0.04 2.97 2.95 1xl6A1 GLY 72 H 0.04 0.68 -0.12 -0.55 8.43 8.48 1xl6A1 GLY 72 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1xl6A1 GLY 72 HA3 0.02 0.12 0.81 -0.51 4.01 4.44 1xl6A1 ASP 73 H 0.01 0.18 0.09 -0.55 8.40 8.13 1xl6A1 ASP 73 HA -0.01 0.06 0.51 -0.75 4.63 4.44 1xl6A1 ASP 73 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 1xl6A1 ASP 73 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1xl6A1 VAL 74 H -0.01 0.40 -0.72 -0.55 8.24 7.36 1xl6A1 VAL 74 HA -0.03 0.10 0.39 -0.75 4.13 3.84 1xl6A1 VAL 74 HB 0.01 0.08 -0.05 -0.04 2.12 2.12 1xl6A1 VAL 74 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 1xl6A1 VAL 74 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 1xl6A1 ILE 75 H -0.17 0.05 -0.04 -0.55 8.25 7.55 1xl6A1 ILE 75 HA -0.39 -0.00 0.29 -0.75 4.18 3.32 1xl6A1 ILE 75 HB -0.26 -0.09 -0.01 -0.04 1.89 1.49 1xl6A1 ILE 75 HG12 -1.04 -0.00 0.02 -0.04 1.49 0.43 1xl6A1 ILE 75 HG13 -0.32 -0.06 0.05 -0.04 1.21 0.84 1xl6A1 ILE 75 HG23 -0.62 0.08 -0.16 -0.04 0.93 0.20 1xl6A1 ILE 75 HD13 -0.49 -0.00 0.02 -0.04 0.88 0.36 1xl6A1 GLU 76 H -0.17 0.29 0.10 -0.55 8.60 8.28 1xl6A1 GLU 76 HA -0.06 -0.00 0.41 -0.75 4.29 3.88 1xl6A1 GLU 76 HB2 -0.06 0.05 0.07 -0.04 2.09 2.11 1xl6A1 GLU 76 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.89 1xl6A1 GLU 76 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1xl6A1 GLU 76 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1xl6A1 ASN 77 H -0.03 0.08 0.17 -0.55 8.53 8.20 1xl6A1 ASN 77 HA -0.02 -0.03 0.35 -0.75 4.76 4.32 1xl6A1 ASN 77 HB2 -0.01 0.21 -0.29 -0.04 2.88 2.74 1xl6A1 ASN 77 HB3 -0.01 -0.04 0.30 -0.04 2.79 3.00 1xl6A1 ASN 77 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1xl6A1 ASN 77 HD22 -0.01 -0.07 0.07 -0.04 7.74 7.69 1xl6A1 ALA 78 H -0.05 0.21 -0.31 -0.55 8.40 7.70 1xl6A1 ALA 78 HA -0.01 0.16 0.71 -0.75 4.34 4.45 1xl6A1 ALA 78 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.22 1xl6A1 ARG 79 H 0.00 0.10 0.09 -0.55 8.46 8.10 1xl6A1 ARG 79 HA 0.00 0.28 0.91 -0.75 4.34 4.78 1xl6A1 ARG 79 HB2 0.02 -0.10 0.03 -0.04 1.90 1.81 1xl6A1 ARG 79 HB3 0.02 0.05 -0.04 -0.04 1.80 1.78 1xl6A1 ARG 79 HG2 0.01 0.06 0.03 -0.04 1.67 1.74 1xl6A1 ARG 79 HG3 0.02 0.03 -0.18 -0.04 1.67 1.50 1xl6A1 ARG 79 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 1xl6A1 ARG 79 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1xl6A1 PRO 80 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1xl6A1 PRO 80 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1xl6A1 PRO 80 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1xl6A1 PRO 80 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1xl6A1 PRO 80 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1xl6A1 PRO 80 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 1xl6A1 PRO 80 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 1xl6A1 GLY 81 H 0.02 0.17 0.15 -0.55 8.43 8.23 1xl6A1 GLY 81 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 1xl6A1 GLY 81 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 1xl6A1 SER 82 H 0.03 0.27 -0.95 -0.55 8.46 7.27 1xl6A1 SER 82 HA 0.07 0.08 0.54 -0.75 4.49 4.42 1xl6A1 SER 82 HB2 0.03 0.13 -0.07 -0.04 3.95 4.01 1xl6A1 SER 82 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 1xl6A1 PHE 83 H 0.19 0.27 0.24 -0.55 8.34 8.50 1xl6A1 PHE 83 HA 0.05 0.10 0.50 -0.75 4.62 4.51 1xl6A1 PHE 83 HB2 0.01 0.13 0.14 -0.04 3.15 3.39 1xl6A1 PHE 83 HB3 -0.03 0.01 0.15 -0.04 3.06 3.15 1xl6A1 PHE 83 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 1xl6A1 PHE 83 HE2 -0.03 0.21 0.10 -0.04 7.38 7.61 1xl6A1 PHE 83 HZ 0.14 -0.09 0.10 -0.04 7.32 7.44 1xl6A1 THR 84 H 0.05 0.16 -0.10 -0.55 8.28 7.83 1xl6A1 THR 84 HA -0.39 0.10 0.44 -0.75 4.39 3.79 1xl6A1 THR 84 HB -0.02 0.05 0.04 -0.04 4.32 4.35 1xl6A1 THR 84 HG23 -0.16 0.02 0.09 -0.04 1.22 1.13 1xl6A1 ASP 85 H -0.08 0.03 -1.04 -0.55 8.40 6.77 1xl6A1 ASP 85 HA 0.12 0.21 0.72 -0.75 4.63 4.93 1xl6A1 ASP 85 HB2 0.02 0.10 -0.02 -0.04 2.71 2.77 1xl6A1 ASP 85 HB3 0.02 0.01 -0.01 -0.04 2.70 2.69 1xl6A1 ALA 86 H -0.04 0.22 0.14 -0.55 8.40 8.17 1xl6A1 ALA 86 HA 0.02 0.15 0.60 -0.75 4.34 4.35 1xl6A1 ALA 86 HB3 0.10 0.04 0.17 -0.04 1.41 1.67 1xl6A1 PHE 87 H -0.25 0.57 0.15 -0.55 8.34 8.25 1xl6A1 PHE 87 HA -0.26 0.07 0.36 -0.75 4.62 4.04 1xl6A1 PHE 87 HB2 -1.24 0.06 0.12 -0.04 3.15 2.05 1xl6A1 PHE 87 HB3 -0.76 -0.04 0.10 -0.04 3.06 2.32 1xl6A1 PHE 87 HD2 -0.60 -0.01 -0.16 -0.04 7.28 6.47 1xl6A1 PHE 87 HE2 0.12 0.04 -0.02 -0.04 7.38 7.48 1xl6A1 PHE 87 HZ 0.07 0.04 -0.01 -0.04 7.32 7.38 1xl6A1 PHE 88 H -0.00 0.12 -0.47 -0.55 8.34 7.44 1xl6A1 PHE 88 HA -0.07 0.06 0.37 -0.75 4.62 4.22 1xl6A1 PHE 88 HB2 0.08 0.11 -0.07 -0.04 3.15 3.22 1xl6A1 PHE 88 HB3 0.06 0.03 -0.06 -0.04 3.06 3.05 1xl6A1 PHE 88 HD2 0.12 0.04 -0.05 -0.04 7.28 7.35 1xl6A1 PHE 88 HE2 0.20 0.02 -0.02 -0.04 7.38 7.54 1xl6A1 PHE 88 HZ 0.08 0.01 -0.02 -0.04 7.32 7.34 1xl6A1 PHE 89 H 0.18 0.19 -0.57 -0.55 8.34 7.59 1xl6A1 PHE 89 HA -0.02 0.04 0.39 -0.75 4.62 4.28 1xl6A1 PHE 89 HB2 -0.11 0.12 0.11 -0.04 3.15 3.23 1xl6A1 PHE 89 HB3 -0.20 0.12 0.19 -0.04 3.06 3.12 1xl6A1 PHE 89 HD2 -0.58 -0.00 -0.10 -0.04 7.28 6.55 1xl6A1 PHE 89 HE2 -0.41 -0.04 -0.21 -0.04 7.38 6.68 1xl6A1 PHE 89 HZ -0.12 -0.08 -0.08 -0.04 7.32 7.00 1xl6A1 SER 90 H 0.00 0.54 -0.17 -0.55 8.46 8.30 1xl6A1 SER 90 HA -0.16 0.04 0.47 -0.75 4.49 4.08 1xl6A1 SER 90 HB2 0.21 0.04 0.02 -0.04 3.95 4.18 1xl6A1 SER 90 HB3 -0.15 0.15 0.20 -0.04 3.93 4.09 1xl6A1 VAL 91 H -0.32 0.61 0.00 -0.55 8.24 7.99 1xl6A1 VAL 91 HA -0.28 0.02 0.39 -0.75 4.13 3.50 1xl6A1 VAL 91 HB -0.08 0.06 0.07 -0.04 2.12 2.12 1xl6A1 VAL 91 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 1xl6A1 VAL 91 HG23 -0.65 0.03 0.03 -0.04 0.95 0.32 1xl6A1 GLN 92 H -0.16 0.20 -0.93 -0.55 8.47 7.03 1xl6A1 GLN 92 HA -0.12 0.11 0.66 -0.75 4.36 4.25 1xl6A1 GLN 92 HB2 -0.11 0.17 0.15 -0.04 2.15 2.31 1xl6A1 GLN 92 HB3 -0.09 -0.26 0.03 -0.04 2.02 1.67 1xl6A1 GLN 92 HG2 0.10 -0.04 -0.03 -0.04 2.40 2.39 1xl6A1 GLN 92 HG3 0.07 0.16 -0.04 -0.04 2.39 2.53 1xl6A1 GLN 92 HE21 0.10 -0.02 -0.13 -0.04 6.97 6.88 1xl6A1 GLN 92 HE22 0.11 0.04 -0.13 -0.04 7.69 7.67 1xl6A1 THR 93 H -0.39 0.32 -0.04 -0.55 8.28 7.63 1xl6A1 THR 93 HA -0.31 0.05 0.64 -0.75 4.39 4.01 1xl6A1 THR 93 HB -0.48 0.01 0.25 -0.04 4.32 4.06 1xl6A1 THR 93 HG23 -0.21 -0.01 -0.15 -0.04 1.22 0.80 1xl6A1 MET 94 H -0.26 1.03 0.17 -0.55 8.47 8.87 1xl6A1 MET 94 HA -0.19 0.03 0.28 -0.75 4.52 3.88 1xl6A1 MET 94 HB2 -0.27 -0.05 0.02 -0.04 2.15 1.81 1xl6A1 MET 94 HB3 -0.23 -0.01 0.07 -0.04 2.03 1.82 1xl6A1 MET 94 HG2 -0.09 0.05 -0.19 -0.04 2.63 2.35 1xl6A1 MET 94 HG3 -0.14 -0.01 0.02 -0.04 2.56 2.39 1xl6A1 MET 94 HE3 -0.54 0.03 -0.02 -0.04 2.10 1.53 1xl6A1 ALA 95 H -0.12 0.27 -0.17 -0.55 8.40 7.84 1xl6A1 ALA 95 HA -0.01 0.10 0.30 -0.75 4.34 3.97 1xl6A1 ALA 95 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 1xl6A1 THR 96 H -0.12 0.11 -1.76 -0.55 8.28 5.96 1xl6A1 THR 96 HA -0.12 0.11 0.17 -0.75 4.39 3.80 1xl6A1 THR 96 HB -0.07 -0.08 0.13 -0.04 4.32 4.26 1xl6A1 THR 96 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.02 1xl6A1 ILE 97 H -0.15 0.11 -0.39 -0.55 8.25 7.27 1xl6A1 ILE 97 HA -0.19 0.14 0.49 -0.75 4.18 3.87 1xl6A1 ILE 97 HB -0.24 -0.08 0.17 -0.04 1.89 1.69 1xl6A1 ILE 97 HG12 -0.15 0.08 -0.09 -0.04 1.49 1.29 1xl6A1 ILE 97 HG13 -0.11 -0.02 -0.12 -0.04 1.21 0.92 1xl6A1 ILE 97 HG23 -0.68 -0.03 -0.20 -0.04 0.93 -0.02 1xl6A1 ILE 97 HD13 -0.10 -0.02 -0.03 -0.04 0.88 0.69 1xl6A1 GLY 98 H -0.20 0.55 0.10 -0.55 8.43 8.34 1xl6A1 GLY 98 HA2 -0.10 -0.10 0.25 -0.51 4.01 3.54 1xl6A1 GLY 98 HA3 -0.10 0.10 0.23 -0.51 4.01 3.72 1xl6A1 TYR 99 H 0.01 0.07 -0.02 -0.55 8.29 7.80 1xl6A1 TYR 99 HA -0.02 0.19 0.37 -0.75 4.56 4.35 1xl6A1 TYR 99 HB2 -0.01 -0.09 0.05 -0.04 3.06 2.98 1xl6A1 TYR 99 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.95 1xl6A1 TYR 99 HD2 -0.03 -0.01 0.00 -0.04 7.15 7.08 1xl6A1 TYR 99 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1xl6A1 GLY 100 H 0.10 -0.02 -0.39 -0.55 8.43 7.58 1xl6A1 GLY 100 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 1xl6A1 GLY 100 HA3 0.06 0.30 0.71 -0.51 4.01 4.57 1xl6A1 LYS 101 H 0.10 0.20 -0.49 -0.55 8.42 7.67 1xl6A1 LYS 101 HA 0.03 0.10 0.31 -0.75 4.32 4.00 1xl6A1 LYS 101 HB2 0.02 0.03 0.04 -0.04 1.87 1.91 1xl6A1 LYS 101 HB3 0.02 -0.03 -0.07 -0.04 1.79 1.68 1xl6A1 LYS 101 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 1xl6A1 LYS 101 HG3 0.00 0.07 0.07 -0.04 1.46 1.56 1xl6A1 LYS 101 HD2 0.01 0.01 0.06 -0.04 1.69 1.74 1xl6A1 LYS 101 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1xl6A1 LYS 101 HE2 -0.00 0.02 0.05 -0.04 2.99 3.02 1xl6A1 LYS 101 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1xl6A1 LEU 102 H 0.12 -0.18 -0.72 -0.55 8.37 7.04 1xl6A1 LEU 102 HA 0.02 0.51 0.86 -0.75 4.35 4.98 1xl6A1 LEU 102 HB2 0.22 -0.17 -0.09 -0.04 1.64 1.57 1xl6A1 LEU 102 HB3 0.23 -0.03 0.06 -0.04 1.64 1.86 1xl6A1 LEU 102 HG 0.07 -0.07 -0.28 -0.04 1.64 1.32 1xl6A1 LEU 102 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 1xl6A1 LEU 102 HD23 0.00 0.06 -0.15 -0.04 0.89 0.76 1xl6A1 ILE 103 H 0.08 0.51 -0.13 -0.55 8.25 8.16 1xl6A1 ILE 103 HA 0.22 -0.08 0.28 -0.75 4.18 3.85 1xl6A1 ILE 103 HB 0.06 0.01 0.17 -0.04 1.89 2.08 1xl6A1 ILE 103 HG12 0.04 0.24 -0.11 -0.04 1.49 1.62 1xl6A1 ILE 103 HG13 0.07 -0.08 0.11 -0.04 1.21 1.27 1xl6A1 ILE 103 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1xl6A1 ILE 103 HD13 0.03 -0.03 0.01 -0.04 0.88 0.85 1xl6A1 PRO 104 HA -0.24 0.07 0.41 -0.51 4.44 4.17 1xl6A1 PRO 104 HB2 0.09 0.00 -0.06 -0.04 2.28 2.28 1xl6A1 PRO 104 HB3 0.15 -0.13 -0.07 -0.04 2.02 1.92 1xl6A1 PRO 104 HG2 0.20 0.04 -0.00 -0.04 2.03 2.23 1xl6A1 PRO 104 HG3 0.81 0.07 -0.02 -0.04 2.03 2.85 1xl6A1 PRO 104 HD2 0.12 0.11 0.15 -0.04 3.68 4.03 1xl6A1 PRO 104 HD3 0.30 0.10 0.13 -0.04 3.65 4.13 1xl6A1 ILE 105 H -0.03 0.03 0.02 -0.55 8.25 7.72 1xl6A1 ILE 105 HA -0.01 0.16 0.79 -0.75 4.18 4.37 1xl6A1 ILE 105 HB -0.06 -0.07 -0.13 -0.04 1.89 1.59 1xl6A1 ILE 105 HG12 -0.10 -0.15 -0.55 -0.04 1.49 0.65 1xl6A1 ILE 105 HG13 -0.06 0.18 0.02 -0.04 1.21 1.31 1xl6A1 ILE 105 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1xl6A1 ILE 105 HD13 -0.02 0.02 0.12 -0.04 0.88 0.95 1xl6A1 GLY 106 H 0.01 0.23 0.12 -0.55 8.43 8.24 1xl6A1 GLY 106 HA2 0.01 0.08 0.33 -0.51 4.01 3.93 1xl6A1 GLY 106 HA3 0.02 0.18 0.82 -0.51 4.01 4.52 1xl6A1 PRO 107 HA 0.03 0.17 0.79 -0.51 4.44 4.93 1xl6A1 PRO 107 HB2 0.03 0.06 0.00 -0.04 2.28 2.33 1xl6A1 PRO 107 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1xl6A1 PRO 107 HG2 0.02 0.10 0.06 -0.04 2.03 2.17 1xl6A1 PRO 107 HG3 0.02 0.08 -0.08 -0.04 2.03 2.01 1xl6A1 PRO 107 HD2 0.03 0.03 0.32 -0.04 3.68 4.01 1xl6A1 PRO 107 HD3 0.02 0.15 0.26 -0.04 3.65 4.03 1xl6A1 LEU 108 H 0.04 0.22 0.18 -0.55 8.37 8.27 1xl6A1 LEU 108 HA 0.05 0.11 0.43 -0.75 4.35 4.19 1xl6A1 LEU 108 HB2 0.05 0.01 0.16 -0.04 1.64 1.82 1xl6A1 LEU 108 HB3 0.05 0.08 0.05 -0.04 1.64 1.78 1xl6A1 LEU 108 HG 0.03 -0.07 0.13 -0.04 1.64 1.69 1xl6A1 LEU 108 HD13 0.03 0.03 0.09 -0.04 0.93 1.04 1xl6A1 LEU 108 HD23 0.02 0.01 0.03 -0.04 0.89 0.92 1xl6A1 ALA 109 H 0.08 0.15 -0.24 -0.55 8.40 7.85 1xl6A1 ALA 109 HA 0.30 0.16 0.43 -0.75 4.34 4.48 1xl6A1 ALA 109 HB3 0.09 0.03 0.02 -0.04 1.41 1.52 1xl6A1 ASN 110 H 0.09 0.14 -0.30 -0.55 8.53 7.91 1xl6A1 ASN 110 HA 0.11 0.03 0.28 -0.75 4.76 4.42 1xl6A1 ASN 110 HB2 0.05 0.07 0.04 -0.04 2.88 3.00 1xl6A1 ASN 110 HB3 0.05 0.03 -0.03 -0.04 2.79 2.80 1xl6A1 ASN 110 HD21 0.04 0.04 -0.02 -0.04 7.03 7.04 1xl6A1 ASN 110 HD22 0.04 0.00 0.00 -0.04 7.74 7.74 1xl6A1 THR 111 H 0.07 0.54 -0.43 -0.55 8.28 7.91 1xl6A1 THR 111 HA 0.04 -0.01 0.36 -0.75 4.39 4.02 1xl6A1 THR 111 HB 0.04 0.07 0.11 -0.04 4.32 4.50 1xl6A1 THR 111 HG23 0.05 -0.03 0.03 -0.04 1.22 1.23 1xl6A1 LEU 112 H 0.10 0.50 -0.16 -0.55 8.37 8.27 1xl6A1 LEU 112 HA 0.08 -0.02 0.44 -0.75 4.35 4.10 1xl6A1 LEU 112 HB2 0.14 0.13 0.32 -0.04 1.64 2.19 1xl6A1 LEU 112 HB3 -0.03 -0.11 0.03 -0.04 1.64 1.48 1xl6A1 LEU 112 HG 0.03 0.11 0.11 -0.04 1.64 1.86 1xl6A1 LEU 112 HD13 -0.14 -0.02 -0.08 -0.04 0.93 0.65 1xl6A1 LEU 112 HD23 0.08 -0.03 0.04 -0.04 0.89 0.94 1xl6A1 VAL 113 H 0.15 0.54 -0.33 -0.55 8.24 8.05 1xl6A1 VAL 113 HA 0.04 -0.04 0.40 -0.75 4.13 3.78 1xl6A1 VAL 113 HB 0.07 0.23 0.26 -0.04 2.12 2.64 1xl6A1 VAL 113 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1xl6A1 VAL 113 HG23 0.23 0.02 -0.14 -0.04 0.95 1.02 1xl6A1 THR 114 H 0.03 0.56 0.12 -0.55 8.28 8.44 1xl6A1 THR 114 HA -0.01 -0.01 0.32 -0.75 4.39 3.93 1xl6A1 THR 114 HB 0.00 -0.04 0.10 -0.04 4.32 4.35 1xl6A1 THR 114 HG23 0.02 0.07 0.07 -0.04 1.22 1.33 1xl6A1 LEU 115 H 0.01 0.22 -1.11 -0.55 8.37 6.94 1xl6A1 LEU 115 HA 0.02 0.02 0.60 -0.75 4.35 4.24 1xl6A1 LEU 115 HB2 0.06 -0.01 0.06 -0.04 1.64 1.70 1xl6A1 LEU 115 HB3 0.08 0.26 0.20 -0.04 1.64 2.14 1xl6A1 LEU 115 HG 0.26 -0.01 -0.26 -0.04 1.64 1.59 1xl6A1 LEU 115 HD13 0.08 -0.03 0.04 -0.04 0.93 0.98 1xl6A1 LEU 115 HD23 0.13 -0.01 0.00 -0.04 0.89 0.97 1xl6A1 GLU 116 H -0.16 0.69 0.34 -0.55 8.60 8.92 1xl6A1 GLU 116 HA -0.69 -0.01 0.49 -0.75 4.29 3.33 1xl6A1 GLU 116 HB2 -0.85 0.10 0.18 -0.04 2.09 1.48 1xl6A1 GLU 116 HB3 -0.36 -0.02 0.18 -0.04 1.99 1.74 1xl6A1 GLU 116 HG2 -0.60 -0.04 -0.10 -0.04 2.34 1.56 1xl6A1 GLU 116 HG3 -1.95 -0.01 0.05 -0.04 2.34 0.39 1xl6A1 ALA 117 H -0.16 0.57 -0.02 -0.55 8.40 8.25 1xl6A1 ALA 117 HA -0.13 0.11 0.43 -0.75 4.34 3.99 1xl6A1 ALA 117 HB3 -0.09 0.02 -0.00 -0.04 1.41 1.30 1xl6A1 LEU 118 H -0.05 0.35 -0.34 -0.55 8.37 7.78 1xl6A1 LEU 118 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 1xl6A1 LEU 118 HB2 -0.01 0.15 0.22 -0.04 1.64 1.96 1xl6A1 LEU 118 HB3 -0.01 0.16 0.19 -0.04 1.64 1.94 1xl6A1 LEU 118 HG 0.00 -0.08 -0.13 -0.04 1.64 1.39 1xl6A1 LEU 118 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1xl6A1 LEU 118 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1xl6A1 CYS 119 H -0.04 0.46 -0.38 -0.55 8.50 7.99 1xl6A1 CYS 119 HA 0.02 -0.06 0.47 -0.75 4.58 4.26 1xl6A1 CYS 119 HB2 -0.07 0.38 0.36 -0.04 2.97 3.59 1xl6A1 CYS 119 HB3 0.06 -0.09 0.01 -0.04 2.97 2.90 1xl6A1 GLY 120 H -0.08 0.57 0.04 -0.55 8.43 8.42 1xl6A1 GLY 120 HA2 0.00 -0.04 0.41 -0.51 4.01 3.88 1xl6A1 GLY 120 HA3 -0.04 0.11 0.28 -0.51 4.01 3.85 1xl6A1 MET 121 H -0.02 0.34 -0.63 -0.55 8.47 7.60 1xl6A1 MET 121 HA -0.01 0.07 0.46 -0.75 4.52 4.29 1xl6A1 MET 121 HB2 -0.02 0.07 0.14 -0.04 2.15 2.29 1xl6A1 MET 121 HB3 -0.01 0.27 0.33 -0.04 2.03 2.58 1xl6A1 MET 121 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1xl6A1 MET 121 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 1xl6A1 MET 121 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1xl6A1 LEU 122 H 0.00 0.55 0.16 -0.55 8.37 8.54 1xl6A1 LEU 122 HA 0.00 -0.01 0.49 -0.75 4.35 4.08 1xl6A1 LEU 122 HB2 0.02 0.11 0.15 -0.04 1.64 1.88 1xl6A1 LEU 122 HB3 0.01 -0.07 0.10 -0.04 1.64 1.63 1xl6A1 LEU 122 HG 0.00 0.23 0.18 -0.04 1.64 2.02 1xl6A1 LEU 122 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1xl6A1 LEU 122 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 1xl6A1 GLY 123 H 0.02 0.62 -0.28 -0.55 8.43 8.24 1xl6A1 GLY 123 HA2 0.05 -0.07 0.31 -0.51 4.01 3.78 1xl6A1 GLY 123 HA3 0.05 0.10 0.23 -0.51 4.01 3.88 1xl6A1 LEU 124 H 0.02 0.40 -0.70 -0.55 8.37 7.54 1xl6A1 LEU 124 HA 0.02 0.01 0.50 -0.75 4.35 4.13 1xl6A1 LEU 124 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1xl6A1 LEU 124 HB3 0.01 0.30 0.25 -0.04 1.64 2.15 1xl6A1 LEU 124 HG 0.00 -0.04 -0.28 -0.04 1.64 1.28 1xl6A1 LEU 124 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1xl6A1 LEU 124 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1xl6A1 ALA 125 H 0.01 0.37 0.07 -0.55 8.40 8.31 1xl6A1 ALA 125 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1xl6A1 ALA 125 HB3 0.00 -0.02 0.19 -0.04 1.41 1.54 1xl6A1 VAL 126 H 0.02 0.65 0.12 -0.55 8.24 8.48 1xl6A1 VAL 126 HA 0.04 -0.05 0.38 -0.75 4.13 3.74 1xl6A1 VAL 126 HB 0.05 0.05 0.07 -0.04 2.12 2.26 1xl6A1 VAL 126 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.92 1xl6A1 VAL 126 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1xl6A1 ALA 127 H 0.05 0.47 -0.28 -0.55 8.40 8.09 1xl6A1 ALA 127 HA 0.08 -0.09 0.30 -0.75 4.34 3.87 1xl6A1 ALA 127 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1xl6A1 ALA 128 H 0.04 0.51 -0.74 -0.55 8.40 7.67 1xl6A1 ALA 128 HA 0.02 0.00 0.64 -0.75 4.34 4.25 1xl6A1 ALA 128 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 1xl6A1 SER 129 H 0.04 0.55 0.21 -0.55 8.46 8.71 1xl6A1 SER 129 HA 0.06 -0.00 0.39 -0.75 4.49 4.18 1xl6A1 SER 129 HB2 0.06 0.02 0.23 -0.04 3.95 4.22 1xl6A1 SER 129 HB3 0.08 -0.04 0.06 -0.04 3.93 3.99 1xl6A1 LEU 130 H 0.06 0.45 -0.06 -0.55 8.37 8.27 1xl6A1 LEU 130 HA -0.07 -0.03 0.33 -0.75 4.35 3.82 1xl6A1 LEU 130 HB2 0.16 0.05 0.03 -0.04 1.64 1.84 1xl6A1 LEU 130 HB3 0.06 0.02 -0.05 -0.04 1.64 1.62 1xl6A1 LEU 130 HG 0.08 0.14 -0.04 -0.04 1.64 1.78 1xl6A1 LEU 130 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1xl6A1 LEU 130 HD23 -0.15 -0.02 0.00 -0.04 0.89 0.67 1xl6A1 ILE 131 H 0.08 0.40 -0.17 -0.55 8.25 8.01 1xl6A1 ILE 131 HA -0.07 -0.07 0.37 -0.75 4.18 3.65 1xl6A1 ILE 131 HB 0.01 0.23 0.28 -0.04 1.89 2.37 1xl6A1 ILE 131 HG12 0.20 -0.09 0.11 -0.04 1.49 1.66 1xl6A1 ILE 131 HG13 0.27 0.03 0.13 -0.04 1.21 1.59 1xl6A1 ILE 131 HG23 -0.38 -0.02 -0.10 -0.04 0.93 0.39 1xl6A1 ILE 131 HD13 0.05 -0.02 0.04 -0.04 0.88 0.90 1xl6A1 TYR 132 H 0.09 0.57 -0.57 -0.55 8.29 7.83 1xl6A1 TYR 132 HA -0.03 0.00 0.59 -0.75 4.56 4.37 1xl6A1 TYR 132 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 1xl6A1 TYR 132 HB3 0.01 0.08 0.18 -0.04 2.98 3.21 1xl6A1 TYR 132 HD2 0.03 -0.01 -0.16 -0.04 7.15 6.97 1xl6A1 TYR 132 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.82 1xl6A1 ALA 133 H 0.15 0.54 0.20 -0.55 8.40 8.74 1xl6A1 ALA 133 HA 0.16 -0.02 0.37 -0.75 4.34 4.10 1xl6A1 ALA 133 HB3 0.15 -0.03 0.10 -0.04 1.41 1.59 1xl6A1 ARG 134 H -0.12 0.44 -0.12 -0.55 8.46 8.11 1xl6A1 ARG 134 HA -0.17 0.03 0.37 -0.75 4.34 3.82 1xl6A1 ARG 134 HB2 -0.15 0.08 0.08 -0.04 1.90 1.87 1xl6A1 ARG 134 HB3 -0.51 -0.05 -0.02 -0.04 1.80 1.18 1xl6A1 ARG 134 HG2 -0.57 0.03 0.07 -0.04 1.67 1.16 1xl6A1 ARG 134 HG3 -0.44 0.01 0.01 -0.04 1.67 1.21 1xl6A1 ARG 134 HD2 -1.44 -0.06 -0.14 -0.04 3.22 1.54 1xl6A1 ARG 134 HD3 -1.58 -0.06 -0.02 -0.04 3.22 1.52 1xl6A1 PHE 135 H 0.32 0.44 -0.08 -0.55 8.34 8.47 1xl6A1 PHE 135 HA 0.10 -0.11 0.35 -0.75 4.62 4.21 1xl6A1 PHE 135 HB2 -0.21 0.16 0.30 -0.04 3.15 3.36 1xl6A1 PHE 135 HB3 -0.24 -0.07 0.06 -0.04 3.06 2.77 1xl6A1 PHE 135 HD2 0.31 -0.03 0.08 -0.04 7.28 7.60 1xl6A1 PHE 135 HE2 -0.36 -0.07 0.03 -0.04 7.38 6.95 1xl6A1 PHE 135 HZ -0.21 -0.07 0.02 -0.04 7.32 7.02 1xl6A1 THR 136 H -0.07 0.54 -0.98 -0.55 8.28 7.22 1xl6A1 THR 136 HA -0.10 0.13 1.11 -0.75 4.39 4.78 1xl6A1 THR 136 HB 0.00 -0.14 0.24 -0.04 4.32 4.37 1xl6A1 THR 136 HG23 -0.33 -0.03 -0.12 -0.04 1.22 0.70 1xl6A1 ARG 137 H -0.09 0.79 0.09 -0.55 8.46 8.69 1xl6A1 ARG 137 HA -0.08 0.09 0.87 -0.75 4.34 4.47 1xl6A1 ARG 137 HB2 -0.11 0.04 0.28 -0.04 1.90 2.08 1xl6A1 ARG 137 HB3 -0.09 -0.08 0.15 -0.04 1.80 1.74 1xl6A1 ARG 137 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.57 1xl6A1 ARG 137 HG3 -0.04 0.17 -0.10 -0.04 1.67 1.66 1xl6A1 ARG 137 HD2 -0.02 -0.09 -0.02 -0.04 3.22 3.05 1xl6A1 ARG 137 HD3 -0.10 0.02 0.01 -0.04 3.22 3.11 1xl6A1 PRO 138 HA -0.63 0.02 0.55 -0.51 4.44 3.87 1xl6A1 PRO 138 HB2 -0.57 -0.01 -0.12 -0.04 2.28 1.54 1xl6A1 PRO 138 HB3 -2.34 -0.08 0.04 -0.04 2.02 -0.41 1xl6A1 PRO 138 HG2 -0.20 -0.06 -0.06 -0.04 2.03 1.67 1xl6A1 PRO 138 HG3 -0.41 0.10 -0.07 -0.04 2.03 1.61 1xl6A1 PRO 138 HD2 -0.15 0.13 0.15 -0.04 3.68 3.77 1xl6A1 PRO 138 HD3 -0.13 0.66 -0.55 -0.04 3.65 3.58 1xl6A1 THR 139 H -0.39 0.07 0.20 -0.55 8.28 7.60 1xl6A1 THR 139 HA -0.14 0.17 0.72 -0.75 4.39 4.38 1xl6A1 THR 139 HB -0.10 0.07 0.08 -0.04 4.32 4.33 1xl6A1 THR 139 HG23 -0.05 -0.04 -0.15 -0.04 1.22 0.95 1xl6A1 ALA 140 H -0.02 0.28 0.20 -0.55 8.40 8.31 1xl6A1 ALA 140 HA 0.18 0.12 0.76 -0.75 4.34 4.64 1xl6A1 ALA 140 HB3 0.16 0.01 -0.09 -0.04 1.41 1.44 1xl6A1 GLY 141 H 0.17 0.15 -0.04 -0.55 8.43 8.16 1xl6A1 GLY 141 HA2 0.02 0.23 0.62 -0.51 4.01 4.37 1xl6A1 GLY 141 HA3 0.04 -0.04 0.33 -0.51 4.01 3.83 1xl6A1 VAL 142 H -0.04 0.35 -0.61 -0.55 8.24 7.39 1xl6A1 VAL 142 HA -0.18 0.30 0.89 -0.75 4.13 4.40 1xl6A1 VAL 142 HB -0.34 0.01 -0.07 -0.04 2.12 1.67 1xl6A1 VAL 142 HG13 -0.94 0.00 -0.32 -0.04 0.97 -0.33 1xl6A1 VAL 142 HG23 -0.63 -0.03 -0.27 -0.04 0.95 -0.02 1xl6A1 LEU 143 H -0.29 0.64 0.33 -0.55 8.37 8.50 1xl6A1 LEU 143 HA -0.07 0.15 0.82 -0.75 4.35 4.50 1xl6A1 LEU 143 HB2 -0.19 0.02 -0.02 -0.04 1.64 1.41 1xl6A1 LEU 143 HB3 -0.49 -0.12 0.13 -0.04 1.64 1.12 1xl6A1 LEU 143 HG -0.03 0.06 -0.33 -0.04 1.64 1.30 1xl6A1 LEU 143 HD13 0.12 -0.00 0.02 -0.04 0.93 1.02 1xl6A1 LEU 143 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.40 1xl6A1 PHE 144 H 0.18 0.20 0.14 -0.55 8.34 8.31 1xl6A1 PHE 144 HA 0.01 0.19 0.96 -0.75 4.62 5.03 1xl6A1 PHE 144 HB2 -0.62 -0.01 0.05 -0.04 3.15 2.53 1xl6A1 PHE 144 HB3 -0.40 0.10 -0.03 -0.04 3.06 2.70 1xl6A1 PHE 144 HD2 -0.04 0.00 -0.09 -0.04 7.28 7.11 1xl6A1 PHE 144 HE2 0.04 -0.02 -0.21 -0.04 7.38 7.15 1xl6A1 PHE 144 HZ 0.10 0.01 -0.51 -0.04 7.32 6.87 1xl6A1 SER 145 H 0.12 0.43 0.29 -0.55 8.46 8.76 1xl6A1 SER 145 HA -0.11 -0.02 0.42 -0.75 4.49 4.03 1xl6A1 SER 145 HB2 -0.15 -0.04 0.13 -0.04 3.95 3.85 1xl6A1 SER 145 HB3 -0.71 0.00 0.16 -0.04 3.93 3.35 1xl6A1 SER 146 H 0.81 0.06 0.20 -0.55 8.46 8.98 1xl6A1 SER 146 HA 0.31 0.11 0.44 -0.75 4.49 4.59 1xl6A1 SER 146 HB2 0.13 -0.00 0.12 -0.04 3.95 4.16 1xl6A1 SER 146 HB3 0.06 -0.02 0.16 -0.04 3.93 4.10 1xl6A1 ARG 147 H 0.23 0.00 -0.20 -0.55 8.46 7.95 1xl6A1 ARG 147 HA 0.12 0.27 1.06 -0.75 4.34 5.04 1xl6A1 ARG 147 HB2 0.06 -0.11 -0.01 -0.04 1.90 1.80 1xl6A1 ARG 147 HB3 -0.08 0.15 0.10 -0.04 1.80 1.93 1xl6A1 ARG 147 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.52 1xl6A1 ARG 147 HG3 0.02 0.15 0.10 -0.04 1.67 1.90 1xl6A1 ARG 147 HD2 0.14 0.17 -0.84 -0.04 3.22 2.65 1xl6A1 ARG 147 HD3 0.08 -0.07 -0.15 -0.04 3.22 3.04 1xl6A1 MET 148 H -0.23 0.62 0.43 -0.55 8.47 8.75 1xl6A1 MET 148 HA -0.18 0.21 0.92 -0.75 4.52 4.72 1xl6A1 MET 148 HB2 -0.50 -0.09 -0.02 -0.04 2.15 1.50 1xl6A1 MET 148 HB3 -0.46 0.05 0.13 -0.04 2.03 1.71 1xl6A1 MET 148 HG2 -1.20 0.06 -0.18 -0.04 2.63 1.27 1xl6A1 MET 148 HG3 -1.19 -0.01 -0.21 -0.04 2.56 1.11 1xl6A1 MET 148 HE3 -1.10 -0.02 -0.22 -0.04 2.10 0.72 1xl6A1 VAL 149 H -0.28 0.56 0.35 -0.55 8.24 8.32 1xl6A1 VAL 149 HA -0.40 0.21 0.79 -0.75 4.13 3.98 1xl6A1 VAL 149 HB -0.45 0.07 -0.10 -0.04 2.12 1.60 1xl6A1 VAL 149 HG13 -0.86 -0.01 -0.45 -0.04 0.97 -0.39 1xl6A1 VAL 149 HG23 -0.36 -0.02 -0.24 -0.04 0.95 0.28 1xl6A1 ILE 150 H -0.43 0.35 0.12 -0.55 8.25 7.74 1xl6A1 ILE 150 HA -0.29 0.42 0.89 -0.75 4.18 4.44 1xl6A1 ILE 150 HB -0.77 -0.10 0.16 -0.04 1.89 1.14 1xl6A1 ILE 150 HG12 -0.53 0.05 -0.14 -0.04 1.49 0.82 1xl6A1 ILE 150 HG13 -0.95 -0.05 -0.32 -0.04 1.21 -0.15 1xl6A1 ILE 150 HG23 -0.24 -0.01 -0.21 -0.04 0.93 0.43 1xl6A1 ILE 150 HD13 -1.56 0.00 -0.13 -0.04 0.88 -0.85 1xl6A1 SER 151 H -0.13 0.56 0.21 -0.55 8.46 8.55 1xl6A1 SER 151 HA -0.08 0.08 0.78 -0.75 4.49 4.53 1xl6A1 SER 151 HB2 -0.30 -0.05 0.12 -0.04 3.95 3.68 1xl6A1 SER 151 HB3 -0.42 0.22 -0.25 -0.04 3.93 3.43 1xl6A1 ASP 152 H 0.09 0.13 0.15 -0.55 8.40 8.22 1xl6A1 ASP 152 HA 0.08 0.40 0.67 -0.75 4.63 5.03 1xl6A1 ASP 152 HB2 0.10 0.01 0.08 -0.04 2.71 2.85 1xl6A1 ASP 152 HB3 0.06 -0.11 -0.08 -0.04 2.70 2.52 1xl6A1 PHE 153 H 0.13 0.62 0.27 -0.55 8.34 8.80 1xl6A1 PHE 153 HA 0.04 0.07 0.62 -0.75 4.62 4.60 1xl6A1 PHE 153 HB2 0.04 0.09 -0.11 -0.04 3.15 3.13 1xl6A1 PHE 153 HB3 0.02 0.04 0.00 -0.04 3.06 3.08 1xl6A1 PHE 153 HD2 0.04 0.01 -0.03 -0.04 7.28 7.25 1xl6A1 PHE 153 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 1xl6A1 PHE 153 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1xl6A1 GLU 154 H -0.48 0.16 0.10 -0.55 8.60 7.83 1xl6A1 GLU 154 HA -0.31 0.03 0.32 -0.75 4.29 3.57 1xl6A1 GLU 154 HB2 -0.38 0.16 -0.09 -0.04 2.09 1.74 1xl6A1 GLU 154 HB3 -0.27 0.02 0.17 -0.04 1.99 1.87 1xl6A1 GLU 154 HG2 -2.69 -0.08 -0.14 -0.04 2.34 -0.61 1xl6A1 GLU 154 HG3 -0.64 0.05 -0.05 -0.04 2.34 1.66 1xl6A1 GLY 155 H -0.07 0.00 -0.27 -0.55 8.43 7.54 1xl6A1 GLY 155 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 1xl6A1 GLY 155 HA3 -0.04 0.08 0.38 -0.51 4.01 3.92 1xl6A1 LYS 156 H 0.01 0.11 -0.19 -0.55 8.42 7.80 1xl6A1 LYS 156 HA 0.04 0.14 0.58 -0.75 4.32 4.32 1xl6A1 LYS 156 HB2 0.03 0.04 -0.12 -0.04 1.87 1.78 1xl6A1 LYS 156 HB3 0.05 0.07 -0.05 -0.04 1.79 1.82 1xl6A1 LYS 156 HG2 0.04 0.03 0.11 -0.04 1.46 1.60 1xl6A1 LYS 156 HG3 0.00 0.10 -0.44 -0.04 1.46 1.09 1xl6A1 LYS 156 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.52 1xl6A1 LYS 156 HD3 0.04 -0.06 -0.10 -0.04 1.68 1.51 1xl6A1 LYS 156 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 1xl6A1 LYS 156 HE3 -0.00 0.09 -0.03 -0.04 2.99 3.01 1xl6A1 PRO 157 HA 0.03 0.04 0.29 -0.51 4.44 4.29 1xl6A1 PRO 157 HB2 0.06 0.02 0.13 -0.04 2.28 2.44 1xl6A1 PRO 157 HB3 0.06 0.02 0.01 -0.04 2.02 2.06 1xl6A1 PRO 157 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 1xl6A1 PRO 157 HG3 0.05 0.00 -0.00 -0.04 2.03 2.04 1xl6A1 PRO 157 HD2 0.09 0.25 0.26 -0.04 3.68 4.24 1xl6A1 PRO 157 HD3 0.06 0.12 0.16 -0.04 3.65 3.95 1xl6A1 THR 158 H -0.00 0.70 0.34 -0.55 8.28 8.76 1xl6A1 THR 158 HA 0.00 0.15 1.13 -0.75 4.39 4.92 1xl6A1 THR 158 HB 0.08 0.03 0.03 -0.04 4.32 4.42 1xl6A1 THR 158 HG23 0.04 -0.01 -0.44 -0.04 1.22 0.77 1xl6A1 LEU 159 H 0.01 0.55 0.28 -0.55 8.37 8.66 1xl6A1 LEU 159 HA -0.22 0.15 0.74 -0.75 4.35 4.27 1xl6A1 LEU 159 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.59 1xl6A1 LEU 159 HB3 0.10 -0.03 0.17 -0.04 1.64 1.83 1xl6A1 LEU 159 HG -0.22 0.05 -0.27 -0.04 1.64 1.16 1xl6A1 LEU 159 HD13 -0.52 0.02 -0.10 -0.04 0.93 0.28 1xl6A1 LEU 159 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.50 1xl6A1 MET 160 H -0.18 0.67 0.48 -0.55 8.47 8.89 1xl6A1 MET 160 HA -0.04 0.35 1.08 -0.75 4.52 5.15 1xl6A1 MET 160 HB2 0.06 -0.07 -0.02 -0.04 2.15 2.07 1xl6A1 MET 160 HB3 0.10 0.01 0.02 -0.04 2.03 2.12 1xl6A1 MET 160 HG2 -0.04 -0.01 -0.25 -0.04 2.63 2.28 1xl6A1 MET 160 HG3 -0.05 0.13 -0.50 -0.04 2.56 2.10 1xl6A1 MET 160 HE3 0.03 0.01 -0.17 -0.04 2.10 1.93 1xl6A1 MET 161 H -0.05 0.71 0.39 -0.55 8.47 8.98 1xl6A1 MET 161 HA 0.05 0.13 0.53 -0.75 4.52 4.48 1xl6A1 MET 161 HB2 -0.05 0.06 0.14 -0.04 2.15 2.25 1xl6A1 MET 161 HB3 -0.23 0.08 -0.02 -0.04 2.03 1.83 1xl6A1 MET 161 HG2 -0.05 -0.00 -0.25 -0.04 2.63 2.29 1xl6A1 MET 161 HG3 -0.09 -0.03 -0.11 -0.04 2.56 2.29 1xl6A1 MET 161 HE3 -0.16 -0.06 -0.37 -0.04 2.10 1.48 1xl6A1 ARG 162 H -0.34 0.26 0.28 -0.55 8.46 8.11 1xl6A1 ARG 162 HA -0.20 0.17 0.95 -0.75 4.34 4.50 1xl6A1 ARG 162 HB2 -0.11 -0.01 -0.00 -0.04 1.90 1.73 1xl6A1 ARG 162 HB3 -0.46 -0.04 -0.10 -0.04 1.80 1.16 1xl6A1 ARG 162 HG2 -1.49 -0.03 -0.02 -0.04 1.67 0.09 1xl6A1 ARG 162 HG3 -1.15 -0.00 -0.16 -0.04 1.67 0.32 1xl6A1 ARG 162 HD2 -0.30 -0.08 -0.13 -0.04 3.22 2.68 1xl6A1 ARG 162 HD3 -0.62 -0.05 -0.12 -0.04 3.22 2.39 1xl6A1 LEU 163 H 0.08 0.51 0.38 -0.55 8.37 8.80 1xl6A1 LEU 163 HA 0.15 0.37 1.01 -0.75 4.35 5.13 1xl6A1 LEU 163 HB2 -0.37 -0.02 -0.13 -0.04 1.64 1.08 1xl6A1 LEU 163 HB3 -0.52 0.07 -0.03 -0.04 1.64 1.12 1xl6A1 LEU 163 HG -0.22 -0.10 -0.23 -0.04 1.64 1.04 1xl6A1 LEU 163 HD13 -0.30 -0.02 -0.11 -0.04 0.93 0.45 1xl6A1 LEU 163 HD23 -0.31 0.01 -0.22 -0.04 0.89 0.32 1xl6A1 ALA 164 H -0.33 0.52 0.34 -0.55 8.40 8.38 1xl6A1 ALA 164 HA -0.09 0.26 1.05 -0.75 4.34 4.81 1xl6A1 ALA 164 HB3 -0.70 -0.00 -0.02 -0.04 1.41 0.64 1xl6A1 ASN 165 H -0.38 0.54 0.17 -0.55 8.53 8.31 1xl6A1 ASN 165 HA -0.05 0.04 0.61 -0.75 4.76 4.61 1xl6A1 ASN 165 HB2 -0.80 -0.10 -0.16 -0.04 2.88 1.78 1xl6A1 ASN 165 HB3 -0.34 0.19 0.14 -0.04 2.79 2.74 1xl6A1 ASN 165 HD21 -0.12 0.15 0.07 -0.04 7.03 7.08 1xl6A1 ASN 165 HD22 -0.29 0.06 0.06 -0.04 7.74 7.53 1xl6A1 LEU 166 H -0.07 0.81 0.34 -0.55 8.37 8.90 1xl6A1 LEU 166 HA -0.13 0.08 0.52 -0.75 4.35 4.07 1xl6A1 LEU 166 HB2 -0.04 -0.01 0.15 -0.04 1.64 1.70 1xl6A1 LEU 166 HB3 -0.05 -0.06 0.15 -0.04 1.64 1.63 1xl6A1 LEU 166 HG -0.14 0.10 -0.08 -0.04 1.64 1.48 1xl6A1 LEU 166 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1xl6A1 LEU 166 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 1xl6A1 ARG 167 H -0.04 0.09 -0.33 -0.55 8.46 7.63 1xl6A1 ARG 167 HA -0.03 0.22 0.96 -0.75 4.34 4.74 1xl6A1 ARG 167 HB2 0.09 0.04 0.01 -0.04 1.90 2.00 1xl6A1 ARG 167 HB3 0.00 -0.16 0.16 -0.04 1.80 1.76 1xl6A1 ARG 167 HG2 0.00 0.07 -0.03 -0.04 1.67 1.66 1xl6A1 ARG 167 HG3 0.02 -0.05 -0.34 -0.04 1.67 1.26 1xl6A1 ARG 167 HD2 0.16 -0.09 -0.02 -0.04 3.22 3.24 1xl6A1 ARG 167 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1xl6A1 ILE 168 H -0.04 0.10 0.17 -0.55 8.25 7.93 1xl6A1 ILE 168 HA -0.07 0.22 0.61 -0.75 4.18 4.19 1xl6A1 ILE 168 HB -0.05 -0.04 0.13 -0.04 1.89 1.89 1xl6A1 ILE 168 HG12 -0.06 0.05 0.04 -0.04 1.49 1.48 1xl6A1 ILE 168 HG13 -0.05 0.00 -0.05 -0.04 1.21 1.07 1xl6A1 ILE 168 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1xl6A1 ILE 168 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.81 1xl6A1 GLU 169 H 0.00 -0.06 -0.11 -0.55 8.60 7.88 1xl6A1 GLU 169 HA -0.04 0.11 0.53 -0.75 4.29 4.14 1xl6A1 GLU 169 HB2 0.41 -0.01 -0.03 -0.04 2.09 2.42 1xl6A1 GLU 169 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 1xl6A1 GLU 169 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.32 1xl6A1 GLU 169 HG3 -0.18 0.02 0.07 -0.04 2.34 2.21 1xl6A1 GLN 170 H -0.07 0.08 0.19 -0.55 8.47 8.12 1xl6A1 GLN 170 HA -0.12 0.33 0.75 -0.75 4.36 4.56 1xl6A1 GLN 170 HB2 -0.04 -0.06 0.03 -0.04 2.15 2.04 1xl6A1 GLN 170 HB3 -0.05 0.02 -0.11 -0.04 2.02 1.84 1xl6A1 GLN 170 HG2 -0.07 0.13 -0.11 -0.04 2.40 2.30 1xl6A1 GLN 170 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 1xl6A1 GLN 170 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1xl6A1 GLN 170 HE22 -0.05 0.06 -0.05 -0.04 7.69 7.61 1xl6A1 ILE 171 H -0.02 0.57 0.19 -0.55 8.25 8.45 1xl6A1 ILE 171 HA -0.10 0.22 0.97 -0.75 4.18 4.51 1xl6A1 ILE 171 HB 0.43 -0.01 0.11 -0.04 1.89 2.38 1xl6A1 ILE 171 HG12 -0.40 -0.04 -0.22 -0.04 1.49 0.80 1xl6A1 ILE 171 HG13 -0.23 0.04 -0.23 -0.04 1.21 0.75 1xl6A1 ILE 171 HG23 0.27 0.00 -0.41 -0.04 0.93 0.74 1xl6A1 ILE 171 HD13 0.42 -0.02 -0.19 -0.04 0.88 1.05 1xl6A1 ILE 172 H 0.10 0.83 0.34 -0.55 8.25 8.97 1xl6A1 ILE 172 HA 0.05 0.21 0.89 -0.75 4.18 4.58 1xl6A1 ILE 172 HB 0.20 0.02 0.12 -0.04 1.89 2.18 1xl6A1 ILE 172 HG12 0.08 0.01 -0.09 -0.04 1.49 1.45 1xl6A1 ILE 172 HG13 0.06 -0.00 -0.02 -0.04 1.21 1.20 1xl6A1 ILE 172 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 1xl6A1 ILE 172 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 1xl6A1 GLU 173 H 0.02 0.64 0.41 -0.55 8.60 9.13 1xl6A1 GLU 173 HA -0.00 0.02 0.38 -0.75 4.29 3.93 1xl6A1 GLU 173 HB2 0.05 0.16 0.18 -0.04 2.09 2.44 1xl6A1 GLU 173 HB3 0.01 -0.02 0.21 -0.04 1.99 2.15 1xl6A1 GLU 173 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 1xl6A1 GLU 173 HG3 0.01 -0.05 -0.23 -0.04 2.34 2.02 1xl6A1 ALA 174 H 0.01 0.32 0.06 -0.55 8.40 8.24 1xl6A1 ALA 174 HA -0.19 0.29 0.64 -0.75 4.34 4.32 1xl6A1 ALA 174 HB3 0.11 -0.04 -0.02 -0.04 1.41 1.43 1xl6A1 ASP 175 H -0.38 0.70 0.45 -0.55 8.40 8.62 1xl6A1 ASP 175 HA 0.04 0.32 1.16 -0.75 4.63 5.40 1xl6A1 ASP 175 HB2 -0.10 -0.02 0.14 -0.04 2.71 2.69 1xl6A1 ASP 175 HB3 -0.14 -0.01 -0.05 -0.04 2.70 2.46 1xl6A1 VAL 176 H -0.03 0.67 0.35 -0.55 8.24 8.68 1xl6A1 VAL 176 HA -0.07 0.43 1.25 -0.75 4.13 4.99 1xl6A1 VAL 176 HB -0.33 -0.05 -0.10 -0.04 2.12 1.60 1xl6A1 VAL 176 HG13 -0.44 0.00 0.02 -0.04 0.97 0.51 1xl6A1 VAL 176 HG23 -0.14 -0.02 -0.27 -0.04 0.95 0.48 1xl6A1 HIS 177 H 0.08 0.59 0.34 -0.55 8.41 8.88 1xl6A1 HIS 177 HA 0.03 0.14 0.89 -0.75 4.63 4.93 1xl6A1 HIS 177 HB2 0.04 -0.02 0.16 -0.04 3.26 3.40 1xl6A1 HIS 177 HB3 0.04 -0.01 -0.03 -0.04 3.20 3.15 1xl6A1 HIS 177 HD2 0.01 0.03 -0.15 -0.04 6.97 6.82 1xl6A1 HIS 177 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.66 1xl6A1 LEU 178 H 0.10 0.25 0.10 -0.55 8.37 8.28 1xl6A1 LEU 178 HA 0.11 0.27 1.00 -0.75 4.35 4.98 1xl6A1 LEU 178 HB2 0.03 -0.02 -0.13 -0.04 1.64 1.48 1xl6A1 LEU 178 HB3 0.04 0.02 0.10 -0.04 1.64 1.75 1xl6A1 LEU 178 HG 0.07 -0.05 -0.23 -0.04 1.64 1.38 1xl6A1 LEU 178 HD13 0.16 0.03 -0.21 -0.04 0.93 0.87 1xl6A1 LEU 178 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.58 1xl6A1 VAL 179 H 0.11 0.89 0.31 -0.55 8.24 9.01 1xl6A1 VAL 179 HA 0.06 0.25 1.30 -0.75 4.13 4.98 1xl6A1 VAL 179 HB 0.09 -0.04 0.10 -0.04 2.12 2.23 1xl6A1 VAL 179 HG13 0.13 0.02 -0.28 -0.04 0.97 0.79 1xl6A1 VAL 179 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.76 1xl6A1 LEU 180 H -0.00 0.57 0.41 -0.55 8.37 8.80 1xl6A1 LEU 180 HA -0.54 0.19 0.73 -0.75 4.35 3.97 1xl6A1 LEU 180 HB2 -0.20 -0.03 0.05 -0.04 1.64 1.41 1xl6A1 LEU 180 HB3 -0.03 -0.05 0.19 -0.04 1.64 1.71 1xl6A1 LEU 180 HG -0.14 -0.02 -0.38 -0.04 1.64 1.05 1xl6A1 LEU 180 HD13 -0.59 0.01 -0.05 -0.04 0.93 0.26 1xl6A1 LEU 180 HD23 -0.24 -0.01 -0.16 -0.04 0.89 0.44 1xl6A1 VAL 181 H -0.43 0.64 0.35 -0.55 8.24 8.25 1xl6A1 VAL 181 HA -0.38 0.35 1.16 -0.75 4.13 4.50 1xl6A1 VAL 181 HB -0.33 -0.06 0.15 -0.04 2.12 1.84 1xl6A1 VAL 181 HG13 -0.75 0.00 -0.19 -0.04 0.97 -0.01 1xl6A1 VAL 181 HG23 -0.43 -0.00 -0.24 -0.04 0.95 0.24 1xl6A1 ARG 182 H -0.17 0.44 0.22 -0.55 8.46 8.39 1xl6A1 ARG 182 HA -0.14 0.33 0.87 -0.75 4.34 4.65 1xl6A1 ARG 182 HB2 -0.09 0.09 0.03 -0.04 1.90 1.89 1xl6A1 ARG 182 HB3 -0.16 -0.13 -0.22 -0.04 1.80 1.25 1xl6A1 ARG 182 HG2 -0.07 -0.07 -0.13 -0.04 1.67 1.35 1xl6A1 ARG 182 HG3 -0.11 0.12 -0.49 -0.04 1.67 1.15 1xl6A1 ARG 182 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.07 1xl6A1 ARG 182 HD3 -0.13 -0.07 -0.11 -0.04 3.22 2.87 1xl6A1 SER 183 H -0.07 0.63 0.27 -0.55 8.46 8.74 1xl6A1 SER 183 HA -0.17 0.09 0.74 -0.75 4.49 4.40 1xl6A1 SER 183 HB2 -0.05 0.01 0.15 -0.04 3.95 4.02 1xl6A1 SER 183 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.76 1xl6A1 GLU 184 H -0.46 0.83 0.46 -0.55 8.60 8.88 1xl6A1 GLU 184 HA -0.13 0.18 0.87 -0.75 4.29 4.45 1xl6A1 GLU 184 HB2 -0.86 -0.02 0.01 -0.04 2.09 1.17 1xl6A1 GLU 184 HB3 -0.14 -0.04 0.11 -0.04 1.99 1.88 1xl6A1 GLU 184 HG2 -0.11 0.10 -0.23 -0.04 2.34 2.06 1xl6A1 GLU 184 HG3 -0.23 0.04 -0.35 -0.04 2.34 1.76 1xl6A1 ILE 185 H 0.02 0.23 0.17 -0.55 8.25 8.12 1xl6A1 ILE 185 HA 0.23 0.35 0.99 -0.75 4.18 5.01 1xl6A1 ILE 185 HB 0.06 -0.03 0.02 -0.04 1.89 1.89 1xl6A1 ILE 185 HG12 0.07 -0.00 -0.22 -0.04 1.49 1.30 1xl6A1 ILE 185 HG13 0.02 -0.03 -0.48 -0.04 1.21 0.68 1xl6A1 ILE 185 HG23 0.08 -0.01 -0.31 -0.04 0.93 0.65 1xl6A1 ILE 185 HD13 0.03 0.00 -0.12 -0.04 0.88 0.76 1xl6A1 SER 186 H 0.24 0.61 0.22 -0.55 8.46 8.98 1xl6A1 SER 186 HA 0.16 0.19 0.68 -0.75 4.49 4.76 1xl6A1 SER 186 HB2 -0.03 -0.10 0.16 -0.04 3.95 3.94 1xl6A1 SER 186 HB3 -0.10 0.10 0.06 -0.04 3.93 3.95 1xl6A1 GLN 187 H 0.03 0.17 0.17 -0.55 8.47 8.30 1xl6A1 GLN 187 HA 0.03 0.15 0.45 -0.75 4.36 4.24 1xl6A1 GLN 187 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 1xl6A1 GLN 187 HB3 0.02 0.06 0.05 -0.04 2.02 2.10 1xl6A1 GLN 187 HG2 0.03 0.05 0.07 -0.04 2.40 2.51 1xl6A1 GLN 187 HG3 0.03 -0.02 0.12 -0.04 2.39 2.48 1xl6A1 GLN 187 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1xl6A1 GLN 187 HE22 0.03 0.01 0.05 -0.04 7.69 7.73 1xl6A1 GLU 188 H -0.00 0.05 -0.11 -0.55 8.60 8.00 1xl6A1 GLU 188 HA 0.00 0.11 0.30 -0.75 4.29 3.95 1xl6A1 GLU 188 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.96 1xl6A1 GLU 188 HB3 -0.01 0.07 0.13 -0.04 1.99 2.13 1xl6A1 GLU 188 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1xl6A1 GLU 188 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 1xl6A1 GLY 189 H 0.03 0.33 -1.55 -0.55 8.43 6.69 1xl6A1 GLY 189 HA2 0.04 0.09 0.21 -0.51 4.01 3.85 1xl6A1 GLY 189 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 1xl6A1 MET 190 H 0.05 -0.08 -0.40 -0.55 8.47 7.50 1xl6A1 MET 190 HA 0.06 0.24 0.90 -0.75 4.52 4.96 1xl6A1 MET 190 HB2 -0.00 0.06 -0.10 -0.04 2.15 2.07 1xl6A1 MET 190 HB3 -0.02 -0.12 -0.02 -0.04 2.03 1.84 1xl6A1 MET 190 HG2 0.08 0.08 -0.24 -0.04 2.63 2.52 1xl6A1 MET 190 HG3 0.03 0.05 0.01 -0.04 2.56 2.60 1xl6A1 MET 190 HE3 -0.06 0.00 -0.12 -0.04 2.10 1.88 1xl6A1 VAL 191 H 0.10 0.21 0.15 -0.55 8.24 8.15 1xl6A1 VAL 191 HA 0.17 0.31 1.03 -0.75 4.13 4.88 1xl6A1 VAL 191 HB 0.05 -0.02 0.01 -0.04 2.12 2.13 1xl6A1 VAL 191 HG13 0.05 -0.01 0.13 -0.04 0.97 1.09 1xl6A1 VAL 191 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 1xl6A1 PHE 192 H 0.13 0.62 0.32 -0.55 8.34 8.86 1xl6A1 PHE 192 HA 0.02 0.16 0.93 -0.75 4.62 4.97 1xl6A1 PHE 192 HB2 0.03 0.05 -0.04 -0.04 3.15 3.14 1xl6A1 PHE 192 HB3 0.02 -0.02 -0.21 -0.04 3.06 2.81 1xl6A1 PHE 192 HD2 0.03 0.10 -0.17 -0.04 7.28 7.20 1xl6A1 PHE 192 HE2 0.02 -0.04 -0.24 -0.04 7.38 7.08 1xl6A1 PHE 192 HZ 0.04 0.00 -0.13 -0.04 7.32 7.19 1xl6A1 ARG 193 H 0.11 0.15 0.13 -0.55 8.46 8.30 1xl6A1 ARG 193 HA -0.13 0.17 0.56 -0.75 4.34 4.19 1xl6A1 ARG 193 HB2 0.02 -0.02 0.08 -0.04 1.90 1.94 1xl6A1 ARG 193 HB3 0.09 -0.04 0.15 -0.04 1.80 1.96 1xl6A1 ARG 193 HG2 -0.04 -0.05 -0.08 -0.04 1.67 1.47 1xl6A1 ARG 193 HG3 -0.21 0.06 -0.22 -0.04 1.67 1.26 1xl6A1 ARG 193 HD2 -0.10 0.02 -0.33 -0.04 3.22 2.77 1xl6A1 ARG 193 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1xl6A1 ARG 194 H -0.23 0.84 0.43 -0.55 8.46 8.95 1xl6A1 ARG 194 HA 0.18 0.11 0.88 -0.75 4.34 4.76 1xl6A1 ARG 194 HB2 -0.33 -0.04 -0.07 -0.04 1.90 1.42 1xl6A1 ARG 194 HB3 -0.14 0.04 0.06 -0.04 1.80 1.72 1xl6A1 ARG 194 HG2 -0.09 -0.03 -0.11 -0.04 1.67 1.40 1xl6A1 ARG 194 HG3 -0.28 0.13 -0.12 -0.04 1.67 1.36 1xl6A1 ARG 194 HD2 0.03 0.04 0.06 -0.04 3.22 3.30 1xl6A1 ARG 194 HD3 0.40 -0.02 -0.01 -0.04 3.22 3.56 1xl6A1 PHE 195 H 0.22 0.15 0.19 -0.55 8.34 8.36 1xl6A1 PHE 195 HA -0.05 0.31 1.02 -0.75 4.62 5.15 1xl6A1 PHE 195 HB2 -0.07 -0.05 0.10 -0.04 3.15 3.09 1xl6A1 PHE 195 HB3 -0.06 -0.00 -0.05 -0.04 3.06 2.91 1xl6A1 PHE 195 HD2 -0.03 -0.03 -0.12 -0.04 7.28 7.06 1xl6A1 PHE 195 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 1xl6A1 PHE 195 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 1xl6A1 HIS 196 H 0.08 0.83 0.32 -0.55 8.41 9.10 1xl6A1 HIS 196 HA 0.05 0.14 0.97 -0.75 4.63 5.04 1xl6A1 HIS 196 HB2 -0.06 -0.05 0.15 -0.04 3.26 3.26 1xl6A1 HIS 196 HB3 -0.00 -0.00 -0.07 -0.04 3.20 3.09 1xl6A1 HIS 196 HD2 -0.09 0.05 -0.35 -0.04 6.97 6.53 1xl6A1 HIS 196 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 1xl6A1 ASP 197 H 0.07 0.20 0.11 -0.55 8.40 8.23 1xl6A1 ASP 197 HA 0.07 0.12 0.68 -0.75 4.63 4.75 1xl6A1 ASP 197 HB2 0.06 -0.01 0.18 -0.04 2.71 2.89 1xl6A1 ASP 197 HB3 0.09 0.05 -0.00 -0.04 2.70 2.79 1xl6A1 LEU 198 H 0.01 0.50 0.36 -0.55 8.37 8.70 1xl6A1 LEU 198 HA 0.01 0.01 0.54 -0.75 4.35 4.15 1xl6A1 LEU 198 HB2 -0.21 0.04 0.08 -0.04 1.64 1.51 1xl6A1 LEU 198 HB3 -1.48 -0.01 -0.01 -0.04 1.64 0.10 1xl6A1 LEU 198 HG -0.08 0.11 0.18 -0.04 1.64 1.81 1xl6A1 LEU 198 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1xl6A1 LEU 198 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.56 1xl6A1 THR 199 H 0.28 0.11 0.20 -0.55 8.28 8.32 1xl6A1 THR 199 HA 0.13 0.05 0.56 -0.75 4.39 4.38 1xl6A1 THR 199 HB 0.10 0.04 0.03 -0.04 4.32 4.46 1xl6A1 THR 199 HG23 0.09 0.01 0.07 -0.04 1.22 1.35 1xl6A1 LEU 200 H 0.12 0.10 0.24 -0.55 8.37 8.28 1xl6A1 LEU 200 HA 0.16 0.39 0.92 -0.75 4.35 5.07 1xl6A1 LEU 200 HB2 0.10 -0.17 -0.15 -0.04 1.64 1.37 1xl6A1 LEU 200 HB3 0.08 0.03 0.07 -0.04 1.64 1.77 1xl6A1 LEU 200 HG 0.08 0.08 0.08 -0.04 1.64 1.84 1xl6A1 LEU 200 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.76 1xl6A1 LEU 200 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.62 1xl6A1 THR 201 H 0.11 0.54 0.27 -0.55 8.28 8.65 1xl6A1 THR 201 HA 0.10 0.05 0.40 -0.75 4.39 4.19 1xl6A1 THR 201 HB 0.15 -0.02 0.20 -0.04 4.32 4.61 1xl6A1 THR 201 HG23 0.16 0.02 0.00 -0.04 1.22 1.36 1xl6A1 ARG 202 H 0.13 -0.04 -1.25 -0.55 8.46 6.75 1xl6A1 ARG 202 HA 0.13 -0.03 0.38 -0.75 4.34 4.06 1xl6A1 ARG 202 HB2 0.14 0.40 0.41 -0.04 1.90 2.81 1xl6A1 ARG 202 HB3 0.27 -0.09 -0.13 -0.04 1.80 1.81 1xl6A1 ARG 202 HG2 0.24 -0.01 -0.26 -0.04 1.67 1.60 1xl6A1 ARG 202 HG3 0.09 -0.01 0.09 -0.04 1.67 1.81 1xl6A1 ARG 202 HD2 0.05 0.00 0.05 -0.04 3.22 3.28 1xl6A1 ARG 202 HD3 0.16 -0.03 -0.03 -0.04 3.22 3.28 1xl6A1 SER 203 H 0.13 0.11 0.18 -0.55 8.46 8.33 1xl6A1 SER 203 HA 0.18 0.21 0.98 -0.75 4.49 5.11 1xl6A1 SER 203 HB2 -0.07 0.26 0.26 -0.04 3.95 4.35 1xl6A1 SER 203 HB3 0.05 -0.07 0.11 -0.04 3.93 3.98 1xl6A1 ARG 204 H 0.14 0.04 0.10 -0.55 8.46 8.19 1xl6A1 ARG 204 HA 0.11 0.41 1.05 -0.75 4.34 5.15 1xl6A1 ARG 204 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.87 1xl6A1 ARG 204 HB3 0.03 -0.07 0.12 -0.04 1.80 1.84 1xl6A1 ARG 204 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.52 1xl6A1 ARG 204 HG3 -0.01 -0.07 -0.28 -0.04 1.67 1.27 1xl6A1 ARG 204 HD2 -0.01 0.12 -0.23 -0.04 3.22 3.06 1xl6A1 ARG 204 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 1xl6A1 SER 205 H -0.05 1.03 0.23 -0.55 8.46 9.13 1xl6A1 SER 205 HA -0.31 0.21 0.89 -0.75 4.49 4.53 1xl6A1 SER 205 HB2 -1.87 0.04 -0.19 -0.04 3.95 1.90 1xl6A1 SER 205 HB3 -0.63 -0.04 -0.03 -0.04 3.93 3.19 1xl6A1 PRO 206 HA -0.04 0.04 0.49 -0.51 4.44 4.42 1xl6A1 PRO 206 HB2 -0.04 0.05 0.04 -0.04 2.28 2.28 1xl6A1 PRO 206 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1xl6A1 PRO 206 HG2 -0.09 -0.19 0.16 -0.04 2.03 1.87 1xl6A1 PRO 206 HG3 -0.08 0.09 0.10 -0.04 2.03 2.11 1xl6A1 PRO 206 HD2 -0.22 0.12 0.19 -0.04 3.68 3.73 1xl6A1 PRO 206 HD3 -0.11 0.21 0.16 -0.04 3.65 3.87 1xl6A1 ILE 207 H -0.09 0.18 -0.08 -0.55 8.25 7.72 1xl6A1 ILE 207 HA 0.01 0.28 0.92 -0.75 4.18 4.64 1xl6A1 ILE 207 HB -0.05 -0.03 0.09 -0.04 1.89 1.87 1xl6A1 ILE 207 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.41 1xl6A1 ILE 207 HG13 -0.02 -0.03 -0.64 -0.04 1.21 0.48 1xl6A1 ILE 207 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1xl6A1 ILE 207 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 1xl6A1 PHE 208 H 0.17 0.73 0.13 -0.55 8.34 8.81 1xl6A1 PHE 208 HA -0.08 0.02 0.53 -0.75 4.62 4.34 1xl6A1 PHE 208 HB2 0.14 -0.01 -0.01 -0.04 3.15 3.23 1xl6A1 PHE 208 HB3 0.14 0.02 0.17 -0.04 3.06 3.35 1xl6A1 PHE 208 HD2 0.12 -0.03 -0.16 -0.04 7.28 7.17 1xl6A1 PHE 208 HE2 0.01 0.02 -0.34 -0.04 7.38 7.03 1xl6A1 PHE 208 HZ -0.19 -0.04 -0.69 -0.04 7.32 6.36 1xl6A1 SER 209 H -0.20 0.11 0.18 -0.55 8.46 8.01 1xl6A1 SER 209 HA -0.25 0.26 1.02 -0.75 4.49 4.77 1xl6A1 SER 209 HB2 -0.10 -0.00 -0.08 -0.04 3.95 3.73 1xl6A1 SER 209 HB3 -0.09 0.03 0.03 -0.04 3.93 3.86 1xl6A1 LEU 210 H -0.22 -0.00 0.09 -0.55 8.37 7.69 1xl6A1 LEU 210 HA -0.26 0.35 1.13 -0.75 4.35 4.81 1xl6A1 LEU 210 HB2 0.15 -0.13 0.23 -0.04 1.64 1.84 1xl6A1 LEU 210 HB3 -0.20 0.01 0.04 -0.04 1.64 1.44 1xl6A1 LEU 210 HG -0.03 -0.15 -0.28 -0.04 1.64 1.14 1xl6A1 LEU 210 HD13 0.24 0.01 -0.04 -0.04 0.93 1.09 1xl6A1 LEU 210 HD23 -0.09 0.11 -0.14 -0.04 0.89 0.73 1xl6A1 SER 211 H 0.14 0.19 0.23 -0.55 8.46 8.47 1xl6A1 SER 211 HA 0.07 0.33 1.01 -0.75 4.49 5.14 1xl6A1 SER 211 HB2 -0.18 -0.01 -0.15 -0.04 3.95 3.57 1xl6A1 SER 211 HB3 0.11 -0.05 -0.01 -0.04 3.93 3.93 1xl6A1 TRP 212 H 0.37 0.43 0.22 -0.55 7.97 8.44 1xl6A1 TRP 212 HA 0.14 0.09 0.78 -0.75 4.62 4.87 1xl6A1 TRP 212 HB2 0.41 -0.01 -0.31 -0.04 3.23 3.28 1xl6A1 TRP 212 HB3 0.23 0.02 0.04 -0.04 3.23 3.48 1xl6A1 TRP 212 HD1 0.06 -0.07 -0.11 -0.04 7.22 7.06 1xl6A1 TRP 212 HE1 0.04 0.08 -0.17 -0.04 10.20 10.11 1xl6A1 TRP 212 HE3 -0.21 -0.02 -0.20 -0.04 7.59 7.11 1xl6A1 TRP 212 HZ2 0.02 0.10 -0.40 -0.04 7.44 7.12 1xl6A1 TRP 212 HZ3 0.00 -0.03 -0.31 -0.04 7.13 6.75 1xl6A1 TRP 212 HH2 -0.04 0.16 -0.40 -0.04 7.19 6.87 1xl6A1 THR 213 H 0.40 0.19 0.09 -0.55 8.28 8.40 1xl6A1 THR 213 HA -0.12 0.22 1.09 -0.75 4.39 4.83 1xl6A1 THR 213 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 1xl6A1 THR 213 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.00 1xl6A1 VAL 214 H -0.27 0.39 0.27 -0.55 8.24 8.09 1xl6A1 VAL 214 HA -0.20 0.08 0.54 -0.75 4.13 3.79 1xl6A1 VAL 214 HB -0.22 -0.02 0.00 -0.04 2.12 1.85 1xl6A1 VAL 214 HG13 -0.14 0.01 -0.20 -0.04 0.97 0.60 1xl6A1 VAL 214 HG23 -0.86 0.01 -0.13 -0.04 0.95 -0.07 1xl6A1 MET 215 H 0.01 0.15 0.20 -0.55 8.47 8.29 1xl6A1 MET 215 HA -0.00 0.37 1.10 -0.75 4.52 5.23 1xl6A1 MET 215 HB2 0.02 -0.10 0.07 -0.04 2.15 2.10 1xl6A1 MET 215 HB3 -0.00 0.01 -0.10 -0.04 2.03 1.90 1xl6A1 MET 215 HG2 -0.09 0.07 -0.38 -0.04 2.63 2.18 1xl6A1 MET 215 HG3 -0.07 0.19 -0.32 -0.04 2.56 2.33 1xl6A1 MET 215 HE3 -0.33 0.01 -0.03 -0.04 2.10 1.71 1xl6A1 HIS 216 H 0.08 0.83 0.22 -0.55 8.41 9.00 1xl6A1 HIS 216 HA 0.05 0.32 0.99 -0.75 4.63 5.24 1xl6A1 HIS 216 HB2 0.03 0.01 -0.15 -0.04 3.26 3.11 1xl6A1 HIS 216 HB3 -0.00 -0.06 0.16 -0.04 3.20 3.26 1xl6A1 HIS 216 HD2 0.05 -0.08 -0.11 -0.04 6.97 6.78 1xl6A1 HIS 216 HE1 0.07 -0.10 0.09 -0.04 7.75 7.76 1xl6A1 PRO 217 HA -0.02 0.12 0.53 -0.51 4.44 4.56 1xl6A1 PRO 217 HB2 -0.05 -0.05 0.09 -0.04 2.28 2.23 1xl6A1 PRO 217 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 1xl6A1 PRO 217 HG2 0.06 0.03 0.01 -0.04 2.03 2.09 1xl6A1 PRO 217 HG3 0.11 0.03 -0.05 -0.04 2.03 2.09 1xl6A1 PRO 217 HD2 -0.03 0.21 0.17 -0.04 3.68 3.98 1xl6A1 PRO 217 HD3 0.06 0.09 -0.04 -0.04 3.65 3.72 1xl6A1 ILE 218 H -0.03 0.75 0.38 -0.55 8.25 8.80 1xl6A1 ILE 218 HA -0.07 -0.00 0.57 -0.75 4.18 3.93 1xl6A1 ILE 218 HB 0.08 0.05 0.22 -0.04 1.89 2.19 1xl6A1 ILE 218 HG12 0.13 -0.02 -0.08 -0.04 1.49 1.47 1xl6A1 ILE 218 HG13 0.01 0.06 -0.02 -0.04 1.21 1.22 1xl6A1 ILE 218 HG23 0.21 -0.04 -0.20 -0.04 0.93 0.86 1xl6A1 ILE 218 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1xl6A1 ASP 219 H -0.05 0.29 0.19 -0.55 8.40 8.29 1xl6A1 ASP 219 HA 0.10 0.25 0.87 -0.75 4.63 5.10 1xl6A1 ASP 219 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 1xl6A1 ASP 219 HB3 -0.01 0.10 -0.06 -0.04 2.70 2.68 1xl6A1 HIS 220 H 0.00 0.20 0.16 -0.55 8.41 8.22 1xl6A1 HIS 220 HA -1.72 0.09 0.33 -0.75 4.63 2.58 1xl6A1 HIS 220 HB2 -0.39 0.05 0.13 -0.04 3.26 3.01 1xl6A1 HIS 220 HB3 -0.58 0.01 0.15 -0.04 3.20 2.74 1xl6A1 HIS 220 HD2 -0.22 0.02 -0.06 -0.04 6.97 6.67 1xl6A1 HIS 220 HE1 -0.29 0.03 0.02 -0.04 7.75 7.46 1xl6A1 HIS 221 H -0.44 -0.07 -0.83 -0.55 8.41 6.53 1xl6A1 HIS 221 HA -0.19 0.17 0.69 -0.75 4.63 4.55 1xl6A1 HIS 221 HB2 -0.23 -0.03 -0.01 -0.04 3.26 2.95 1xl6A1 HIS 221 HB3 -0.11 0.02 0.09 -0.04 3.20 3.15 1xl6A1 HIS 221 HD2 -0.22 0.10 -0.12 -0.04 6.97 6.68 1xl6A1 HIS 221 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 1xl6A1 SER 222 H -0.03 0.88 0.07 -0.55 8.46 8.83 1xl6A1 SER 222 HA 0.18 0.17 0.67 -0.75 4.49 4.75 1xl6A1 SER 222 HB2 0.03 0.01 0.24 -0.04 3.95 4.19 1xl6A1 SER 222 HB3 0.18 0.08 0.11 -0.04 3.93 4.26 1xl6A1 PRO 223 HA -0.03 0.13 0.39 -0.51 4.44 4.43 1xl6A1 PRO 223 HB2 -0.18 -0.01 -0.09 -0.04 2.28 1.97 1xl6A1 PRO 223 HB3 -0.58 0.04 0.06 -0.04 2.02 1.50 1xl6A1 PRO 223 HG2 0.06 -0.00 -0.04 -0.04 2.03 2.01 1xl6A1 PRO 223 HG3 0.08 0.10 0.05 -0.04 2.03 2.22 1xl6A1 PRO 223 HD2 0.17 0.05 0.16 -0.04 3.68 4.02 1xl6A1 PRO 223 HD3 0.16 0.25 0.30 -0.04 3.65 4.32 1xl6A1 ILE 224 H 0.17 0.02 -0.59 -0.55 8.25 7.30 1xl6A1 ILE 224 HA 0.09 0.28 0.81 -0.75 4.18 4.60 1xl6A1 ILE 224 HB 0.17 -0.04 0.05 -0.04 1.89 2.03 1xl6A1 ILE 224 HG12 0.26 -0.03 -0.11 -0.04 1.49 1.57 1xl6A1 ILE 224 HG13 0.19 0.01 -0.23 -0.04 1.21 1.14 1xl6A1 ILE 224 HG23 0.12 0.01 -0.23 -0.04 0.93 0.78 1xl6A1 ILE 224 HD13 0.18 0.00 -0.10 -0.04 0.88 0.92 1xl6A1 TYR 225 H 0.23 0.48 -0.29 -0.55 8.29 8.17 1xl6A1 TYR 225 HA 0.08 0.01 0.37 -0.75 4.56 4.27 1xl6A1 TYR 225 HB2 0.07 0.11 0.02 -0.04 3.06 3.22 1xl6A1 TYR 225 HB3 0.06 0.07 0.03 -0.04 2.98 3.10 1xl6A1 TYR 225 HD2 0.06 0.06 -0.28 -0.04 7.15 6.95 1xl6A1 TYR 225 HE2 0.05 0.03 -0.03 -0.04 6.85 6.86 1xl6A1 GLY 226 H -0.32 0.14 0.15 -0.55 8.43 7.87 1xl6A1 GLY 226 HA2 -0.24 -0.01 0.33 -0.51 4.01 3.58 1xl6A1 GLY 226 HA3 -0.17 0.09 0.46 -0.51 4.01 3.88 1xl6A1 GLU 227 H 0.07 0.32 -0.57 -0.55 8.60 7.88 1xl6A1 GLU 227 HA 0.04 0.07 0.44 -0.75 4.29 4.08 1xl6A1 GLU 227 HB2 0.21 0.07 -0.06 -0.04 2.09 2.26 1xl6A1 GLU 227 HB3 0.14 -0.10 0.01 -0.04 1.99 2.00 1xl6A1 GLU 227 HG2 0.09 0.06 -0.52 -0.04 2.34 1.93 1xl6A1 GLU 227 HG3 0.10 -0.04 -0.02 -0.04 2.34 2.34 1xl6A1 THR 228 H 0.04 0.13 0.21 -0.55 8.28 8.10 1xl6A1 THR 228 HA -0.40 0.26 0.73 -0.75 4.39 4.23 1xl6A1 THR 228 HB -0.37 -0.06 0.16 -0.04 4.32 4.01 1xl6A1 THR 228 HG23 -0.15 0.07 -0.19 -0.04 1.22 0.91 1xl6A1 ASP 229 H -0.95 0.24 0.15 -0.55 8.40 7.29 1xl6A1 ASP 229 HA 0.19 0.12 0.37 -0.75 4.63 4.56 1xl6A1 ASP 229 HB2 -0.74 0.06 0.17 -0.04 2.71 2.15 1xl6A1 ASP 229 HB3 -0.32 -0.02 0.12 -0.04 2.70 2.45 1xl6A1 GLU 230 H -0.17 0.07 -0.20 -0.55 8.60 7.75 1xl6A1 GLU 230 HA -0.03 0.13 0.44 -0.75 4.29 4.08 1xl6A1 GLU 230 HB2 -0.08 0.02 0.09 -0.04 2.09 2.08 1xl6A1 GLU 230 HB3 -0.08 -0.04 0.08 -0.04 1.99 1.91 1xl6A1 GLU 230 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.11 1xl6A1 GLU 230 HG3 -0.03 0.03 0.02 -0.04 2.34 2.33 1xl6A1 THR 231 H -0.04 0.03 -0.10 -0.55 8.28 7.63 1xl6A1 THR 231 HA 0.00 0.10 0.40 -0.75 4.39 4.13 1xl6A1 THR 231 HB 0.01 0.09 0.07 -0.04 4.32 4.46 1xl6A1 THR 231 HG23 -0.02 0.02 0.07 -0.04 1.22 1.24 1xl6A1 LEU 232 H 0.08 0.61 -0.20 -0.55 8.37 8.32 1xl6A1 LEU 232 HA 0.07 0.06 0.42 -0.75 4.35 4.15 1xl6A1 LEU 232 HB2 0.21 0.09 0.12 -0.04 1.64 2.01 1xl6A1 LEU 232 HB3 0.19 -0.02 -0.04 -0.04 1.64 1.73 1xl6A1 LEU 232 HG 0.29 0.01 -0.12 -0.04 1.64 1.78 1xl6A1 LEU 232 HD13 0.44 -0.01 -0.15 -0.04 0.93 1.17 1xl6A1 LEU 232 HD23 0.17 0.00 -0.08 -0.04 0.89 0.94 1xl6A1 ARG 233 H 0.06 0.53 -0.05 -0.55 8.46 8.45 1xl6A1 ARG 233 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 1xl6A1 ARG 233 HB2 0.03 0.08 0.19 -0.04 1.90 2.16 1xl6A1 ARG 233 HB3 0.05 0.01 0.05 -0.04 1.80 1.86 1xl6A1 ARG 233 HG2 0.05 -0.07 0.07 -0.04 1.67 1.68 1xl6A1 ARG 233 HG3 0.07 0.10 0.12 -0.04 1.67 1.92 1xl6A1 ARG 233 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1xl6A1 ARG 233 HD3 0.03 0.02 0.01 -0.04 3.22 3.25 1xl6A1 ASN 234 H 0.03 0.43 -0.20 -0.55 8.53 8.24 1xl6A1 ASN 234 HA 0.03 0.05 0.46 -0.75 4.76 4.54 1xl6A1 ASN 234 HB2 0.01 0.10 0.16 -0.04 2.88 3.12 1xl6A1 ASN 234 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 1xl6A1 ASN 234 HD21 -0.01 -0.10 -0.12 -0.04 7.03 6.76 1xl6A1 ASN 234 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63 1xl6A1 SER 235 H 0.02 0.37 -0.13 -0.55 8.46 8.18 1xl6A1 SER 235 HA 0.00 0.12 0.60 -0.75 4.49 4.46 1xl6A1 SER 235 HB2 -0.04 -0.14 0.16 -0.04 3.95 3.89 1xl6A1 SER 235 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 1xl6A1 HIS 236 H 0.08 0.22 -0.94 -0.55 8.41 7.23 1xl6A1 HIS 236 HA -0.00 0.06 0.37 -0.75 4.63 4.30 1xl6A1 HIS 236 HB2 -0.02 0.04 -0.09 -0.04 3.26 3.16 1xl6A1 HIS 236 HB3 -0.05 0.06 0.19 -0.04 3.20 3.36 1xl6A1 HIS 236 HD2 -0.05 -0.07 0.11 -0.04 6.97 6.92 1xl6A1 HIS 236 HE1 -0.00 0.06 -0.09 -0.04 7.75 7.68 1xl6A1 SER 237 H -0.03 0.47 0.02 -0.55 8.46 8.37 1xl6A1 SER 237 HA -0.17 0.17 0.41 -0.75 4.49 4.15 1xl6A1 SER 237 HB2 0.03 -0.12 0.01 -0.04 3.95 3.84 1xl6A1 SER 237 HB3 -0.22 -0.03 -0.08 -0.04 3.93 3.56 1xl6A1 GLU 238 H -0.34 0.41 0.37 -0.55 8.60 8.49 1xl6A1 GLU 238 HA 0.02 0.10 0.84 -0.75 4.29 4.49 1xl6A1 GLU 238 HB2 -0.17 0.07 0.14 -0.04 2.09 2.10 1xl6A1 GLU 238 HB3 -0.07 -0.00 0.10 -0.04 1.99 1.98 1xl6A1 GLU 238 HG2 -0.08 -0.02 0.16 -0.04 2.34 2.35 1xl6A1 GLU 238 HG3 -0.24 0.16 -0.32 -0.04 2.34 1.91 1xl6A1 PHE 239 H 0.26 0.67 0.30 -0.55 8.34 9.01 1xl6A1 PHE 239 HA -0.00 0.34 1.02 -0.75 4.62 5.22 1xl6A1 PHE 239 HB2 0.15 -0.05 -0.01 -0.04 3.15 3.19 1xl6A1 PHE 239 HB3 0.06 0.02 -0.14 -0.04 3.06 2.96 1xl6A1 PHE 239 HD2 -0.02 0.02 -0.34 -0.04 7.28 6.90 1xl6A1 PHE 239 HE2 -0.05 -0.02 -0.26 -0.04 7.38 7.01 1xl6A1 PHE 239 HZ -0.03 -0.03 -0.18 -0.04 7.32 7.03 1xl6A1 LEU 240 H 0.07 0.66 0.33 -0.55 8.37 8.89 1xl6A1 LEU 240 HA 0.03 0.23 1.07 -0.75 4.35 4.93 1xl6A1 LEU 240 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 1xl6A1 LEU 240 HB3 0.06 -0.03 0.13 -0.04 1.64 1.76 1xl6A1 LEU 240 HG 0.06 -0.02 -0.19 -0.04 1.64 1.45 1xl6A1 LEU 240 HD13 -0.01 0.06 0.01 -0.04 0.93 0.94 1xl6A1 LEU 240 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1xl6A1 VAL 241 H 0.00 0.68 0.38 -0.55 8.24 8.75 1xl6A1 VAL 241 HA 0.13 0.37 1.21 -0.75 4.13 5.08 1xl6A1 VAL 241 HB 0.05 0.01 0.04 -0.04 2.12 2.18 1xl6A1 VAL 241 HG13 0.27 -0.01 -0.30 -0.04 0.97 0.89 1xl6A1 VAL 241 HG23 0.23 -0.02 -0.26 -0.04 0.95 0.85 1xl6A1 LEU 242 H 0.16 0.50 0.35 -0.55 8.37 8.83 1xl6A1 LEU 242 HA 0.20 0.30 1.23 -0.75 4.35 5.33 1xl6A1 LEU 242 HB2 0.10 -0.01 -0.02 -0.04 1.64 1.67 1xl6A1 LEU 242 HB3 0.17 -0.07 0.14 -0.04 1.64 1.83 1xl6A1 LEU 242 HG 0.14 0.05 -0.48 -0.04 1.64 1.32 1xl6A1 LEU 242 HD13 0.12 0.05 -0.03 -0.04 0.93 1.03 1xl6A1 LEU 242 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1xl6A1 PHE 243 H 0.38 0.98 0.48 -0.55 8.34 9.62 1xl6A1 PHE 243 HA 0.04 0.37 1.11 -0.75 4.62 5.38 1xl6A1 PHE 243 HB2 -0.00 -0.03 -0.11 -0.04 3.15 2.96 1xl6A1 PHE 243 HB3 0.12 -0.01 0.09 -0.04 3.06 3.21 1xl6A1 PHE 243 HD2 -0.11 -0.06 -0.29 -0.04 7.28 6.77 1xl6A1 PHE 243 HE2 -0.19 -0.05 -0.29 -0.04 7.38 6.81 1xl6A1 PHE 243 HZ -0.18 -0.04 -0.22 -0.04 7.32 6.84 1xl6A1 THR 244 H -0.68 0.57 0.44 -0.55 8.28 8.06 1xl6A1 THR 244 HA 0.01 0.22 1.03 -0.75 4.39 4.90 1xl6A1 THR 244 HB 0.03 0.02 0.17 -0.04 4.32 4.50 1xl6A1 THR 244 HG23 0.06 -0.02 -0.18 -0.04 1.22 1.05 1xl6A1 GLY 245 H 0.04 0.68 0.39 -0.55 8.43 8.99 1xl6A1 GLY 245 HA2 -0.03 0.23 0.35 -0.51 4.01 4.05 1xl6A1 GLY 245 HA3 -0.03 -0.03 0.20 -0.51 4.01 3.64 1xl6A1 HIS 246 H 0.16 0.79 0.21 -0.55 8.41 9.02 1xl6A1 HIS 246 HA 0.11 0.12 0.75 -0.75 4.63 4.86 1xl6A1 HIS 246 HB2 0.05 -0.01 0.06 -0.04 3.26 3.32 1xl6A1 HIS 246 HB3 0.04 0.02 0.20 -0.04 3.20 3.42 1xl6A1 HIS 246 HD2 0.05 -0.12 -0.24 -0.04 6.97 6.62 1xl6A1 HIS 246 HE1 0.08 0.09 -0.28 -0.04 7.75 7.59 1xl6A1 HIS 247 H -0.07 0.83 0.37 -0.55 8.41 9.00 1xl6A1 HIS 247 HA 0.05 0.11 0.80 -0.75 4.63 4.84 1xl6A1 HIS 247 HB2 0.17 0.12 -0.00 -0.04 3.26 3.51 1xl6A1 HIS 247 HB3 0.25 -0.14 0.01 -0.04 3.20 3.28 1xl6A1 HIS 247 HD2 0.23 0.01 -0.09 -0.04 6.97 7.07 1xl6A1 HIS 247 HE1 -0.13 -0.08 -0.07 -0.04 7.75 7.44 1xl6A1 GLU 248 H -0.09 0.66 0.33 -0.55 8.60 8.95 1xl6A1 GLU 248 HA 0.06 0.14 0.61 -0.75 4.29 4.35 1xl6A1 GLU 248 HB2 -0.02 -0.11 0.24 -0.04 2.09 2.16 1xl6A1 GLU 248 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1xl6A1 GLU 248 HG2 0.11 0.01 -0.01 -0.04 2.34 2.41 1xl6A1 GLU 248 HG3 0.03 0.13 0.02 -0.04 2.34 2.48 1xl6A1 ALA 249 H 0.30 0.04 -0.05 -0.55 8.40 8.14 1xl6A1 ALA 249 HA -0.20 0.08 0.37 -0.75 4.34 3.83 1xl6A1 ALA 249 HB3 -0.85 -0.01 0.07 -0.04 1.41 0.57 1xl6A1 PHE 250 H -0.41 0.02 -0.20 -0.55 8.34 7.20 1xl6A1 PHE 250 HA -0.04 0.22 0.69 -0.75 4.62 4.73 1xl6A1 PHE 250 HB2 -0.07 0.01 -0.08 -0.04 3.15 2.97 1xl6A1 PHE 250 HB3 -0.08 0.14 0.09 -0.04 3.06 3.17 1xl6A1 PHE 250 HD2 -0.16 0.06 -0.06 -0.04 7.28 7.08 1xl6A1 PHE 250 HE2 -0.53 -0.00 -0.01 -0.04 7.38 6.79 1xl6A1 PHE 250 HZ -0.28 -0.02 0.01 -0.04 7.32 6.99 1xl6A1 ALA 251 H 0.02 0.04 -0.65 -0.55 8.40 7.27 1xl6A1 ALA 251 HA 0.09 0.00 0.36 -0.75 4.34 4.04 1xl6A1 ALA 251 HB3 0.11 0.03 0.04 -0.04 1.41 1.54 1xl6A1 GLN 252 H -0.08 0.25 -0.04 -0.55 8.47 8.05 1xl6A1 GLN 252 HA 0.08 0.09 0.59 -0.75 4.36 4.37 1xl6A1 GLN 252 HB2 0.10 -0.13 -0.16 -0.04 2.15 1.92 1xl6A1 GLN 252 HB3 0.04 0.05 0.14 -0.04 2.02 2.20 1xl6A1 GLN 252 HG2 0.10 -0.10 0.15 -0.04 2.40 2.51 1xl6A1 GLN 252 HG3 0.11 0.41 -0.44 -0.04 2.39 2.44 1xl6A1 GLN 252 HE21 0.02 0.06 0.08 -0.04 6.97 7.09 1xl6A1 GLN 252 HE22 0.10 0.12 0.06 -0.04 7.69 7.94 1xl6A1 ASN 253 H 0.08 0.17 0.19 -0.55 8.53 8.42 1xl6A1 ASN 253 HA 0.08 0.11 0.91 -0.75 4.76 5.11 1xl6A1 ASN 253 HB2 0.11 0.01 0.16 -0.04 2.88 3.11 1xl6A1 ASN 253 HB3 0.13 0.04 0.02 -0.04 2.79 2.94 1xl6A1 ASN 253 HD21 0.13 -0.02 -0.02 -0.04 7.03 7.08 1xl6A1 ASN 253 HD22 0.11 0.02 0.02 -0.04 7.74 7.85 1xl6A1 VAL 254 H 0.13 0.76 0.47 -0.55 8.24 9.05 1xl6A1 VAL 254 HA -0.00 0.26 0.73 -0.75 4.13 4.36 1xl6A1 VAL 254 HB 0.11 -0.05 -0.13 -0.04 2.12 2.01 1xl6A1 VAL 254 HG13 0.12 0.02 -0.42 -0.04 0.97 0.66 1xl6A1 VAL 254 HG23 0.34 0.00 -0.21 -0.04 0.95 1.05 1xl6A1 HIS 255 H -0.21 0.32 0.23 -0.55 8.41 8.21 1xl6A1 HIS 255 HA 0.23 0.11 0.60 -0.75 4.63 4.82 1xl6A1 HIS 255 HB2 0.12 0.13 0.25 -0.04 3.26 3.72 1xl6A1 HIS 255 HB3 0.07 -0.01 0.07 -0.04 3.20 3.29 1xl6A1 HIS 255 HD2 0.09 -0.01 -0.23 -0.04 6.97 6.77 1xl6A1 HIS 255 HE1 0.03 0.03 -0.04 -0.04 7.75 7.73 1xl6A1 ALA 256 H 0.43 0.77 0.44 -0.55 8.40 9.49 1xl6A1 ALA 256 HA 0.25 0.12 0.78 -0.75 4.34 4.74 1xl6A1 ALA 256 HB3 0.31 0.01 -0.02 -0.04 1.41 1.67 1xl6A1 ARG 257 H 0.20 0.25 0.27 -0.55 8.46 8.63 1xl6A1 ARG 257 HA 0.11 0.41 1.10 -0.75 4.34 5.19 1xl6A1 ARG 257 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1xl6A1 ARG 257 HB3 0.11 -0.06 -0.03 -0.04 1.80 1.78 1xl6A1 ARG 257 HG2 0.11 -0.11 0.05 -0.04 1.67 1.67 1xl6A1 ARG 257 HG3 0.00 0.32 -0.10 -0.04 1.67 1.85 1xl6A1 ARG 257 HD2 0.03 0.02 -0.03 -0.04 3.22 3.19 1xl6A1 ARG 257 HD3 0.08 -0.06 -0.06 -0.04 3.22 3.13 1xl6A1 HIS 258 H -0.21 0.47 0.37 -0.55 8.41 8.49 1xl6A1 HIS 258 HA -0.39 0.10 0.65 -0.75 4.63 4.24 1xl6A1 HIS 258 HB2 -1.96 0.02 -0.28 -0.04 3.26 1.01 1xl6A1 HIS 258 HB3 -1.18 -0.09 -0.09 -0.04 3.20 1.79 1xl6A1 HIS 258 HD2 -1.55 -0.10 -0.24 -0.04 6.97 5.02 1xl6A1 HIS 258 HE1 -0.05 -0.12 0.01 -0.04 7.75 7.55 1xl6A1 ALA 259 H -0.88 0.76 0.36 -0.55 8.40 8.10 1xl6A1 ALA 259 HA -0.15 0.24 1.08 -0.75 4.34 4.75 1xl6A1 ALA 259 HB3 -0.14 0.06 -0.07 -0.04 1.41 1.22 1xl6A1 TYR 260 H 0.15 0.65 0.39 -0.55 8.29 8.93 1xl6A1 TYR 260 HA 0.01 0.19 0.95 -0.75 4.56 4.96 1xl6A1 TYR 260 HB2 0.09 -0.08 -0.03 -0.04 3.06 2.99 1xl6A1 TYR 260 HB3 0.02 0.03 -0.02 -0.04 2.98 2.97 1xl6A1 TYR 260 HD2 0.09 0.01 -0.13 -0.04 7.15 7.08 1xl6A1 TYR 260 HE2 0.11 0.04 -0.33 -0.04 6.85 6.63 1xl6A1 SER 261 H 0.16 0.17 0.15 -0.55 8.46 8.39 1xl6A1 SER 261 HA 0.08 0.27 0.96 -0.75 4.49 5.05 1xl6A1 SER 261 HB2 -0.03 0.11 0.12 -0.04 3.95 4.11 1xl6A1 SER 261 HB3 0.02 0.04 -0.01 -0.04 3.93 3.95 1xl6A1 CYS 262 H 0.05 0.37 0.15 -0.55 8.50 8.53 1xl6A1 CYS 262 HA 0.17 0.06 0.34 -0.75 4.58 4.39 1xl6A1 CYS 262 HB2 0.06 0.01 0.15 -0.04 2.97 3.15 1xl6A1 CYS 262 HB3 0.13 -0.01 -0.05 -0.04 2.97 3.01 1xl6A1 ASP 263 H 0.06 0.14 -0.13 -0.55 8.40 7.93 1xl6A1 ASP 263 HA 0.09 0.11 0.47 -0.75 4.63 4.55 1xl6A1 ASP 263 HB2 0.05 0.03 0.17 -0.04 2.71 2.93 1xl6A1 ASP 263 HB3 0.06 0.01 0.10 -0.04 2.70 2.82 1xl6A1 GLU 264 H 0.06 0.45 -0.84 -0.55 8.60 7.72 1xl6A1 GLU 264 HA 0.05 0.20 0.88 -0.75 4.29 4.67 1xl6A1 GLU 264 HB2 0.16 0.02 0.14 -0.04 2.09 2.36 1xl6A1 GLU 264 HB3 0.18 0.11 0.29 -0.04 1.99 2.53 1xl6A1 GLU 264 HG2 0.09 0.09 -0.10 -0.04 2.34 2.38 1xl6A1 GLU 264 HG3 0.08 -0.15 -0.23 -0.04 2.34 2.00 1xl6A1 ILE 265 H 0.01 0.47 -0.04 -0.55 8.25 8.15 1xl6A1 ILE 265 HA -0.27 0.12 0.77 -0.75 4.18 4.04 1xl6A1 ILE 265 HB -0.08 0.07 0.18 -0.04 1.89 2.01 1xl6A1 ILE 265 HG12 -0.46 -0.00 -0.20 -0.04 1.49 0.78 1xl6A1 ILE 265 HG13 -0.14 0.10 -0.07 -0.04 1.21 1.06 1xl6A1 ILE 265 HG23 -0.82 -0.04 -0.36 -0.04 0.93 -0.33 1xl6A1 ILE 265 HD13 -0.48 -0.02 -0.16 -0.04 0.88 0.18 1xl6A1 ILE 266 H -0.21 0.67 0.17 -0.55 8.25 8.33 1xl6A1 ILE 266 HA 0.02 0.10 0.57 -0.75 4.18 4.12 1xl6A1 ILE 266 HB -0.22 -0.05 0.20 -0.04 1.89 1.77 1xl6A1 ILE 266 HG12 -0.12 0.14 0.05 -0.04 1.49 1.52 1xl6A1 ILE 266 HG13 -0.10 -0.02 -0.04 -0.04 1.21 1.01 1xl6A1 ILE 266 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1xl6A1 ILE 266 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 1xl6A1 TRP 267 H 0.37 0.23 0.20 -0.55 7.97 8.23 1xl6A1 TRP 267 HA -0.11 0.03 0.65 -0.75 4.62 4.44 1xl6A1 TRP 267 HB2 -0.05 -0.01 0.22 -0.04 3.23 3.35 1xl6A1 TRP 267 HB3 -0.05 0.03 0.08 -0.04 3.23 3.25 1xl6A1 TRP 267 HD1 -0.05 0.18 0.16 -0.04 7.22 7.46 1xl6A1 TRP 267 HE1 -0.03 0.05 0.03 -0.04 10.20 10.21 1xl6A1 TRP 267 HE3 -0.04 0.05 0.02 -0.04 7.59 7.58 1xl6A1 TRP 267 HZ2 -0.00 0.01 -0.27 -0.04 7.44 7.14 1xl6A1 TRP 267 HZ3 -0.03 0.08 -0.03 -0.04 7.13 7.11 1xl6A1 TRP 267 HH2 -0.00 0.08 -0.31 -0.04 7.19 6.92 1xl6A1 GLY 268 H -0.07 0.64 0.35 -0.55 8.43 8.80 1xl6A1 GLY 268 HA2 -0.06 -0.04 0.46 -0.51 4.01 3.87 1xl6A1 GLY 268 HA3 0.00 0.11 0.80 -0.51 4.01 4.41 1xl6A1 GLY 269 H -0.20 0.16 -0.51 -0.55 8.43 7.34 1xl6A1 GLY 269 HA2 -0.21 0.31 0.34 -0.51 4.01 3.94 1xl6A1 GLY 269 HA3 -0.30 -0.02 0.18 -0.51 4.01 3.36 1xl6A1 HIS 270 H -0.17 0.38 0.21 -0.55 8.41 8.29 1xl6A1 HIS 270 HA -0.16 0.07 0.63 -0.75 4.63 4.41 1xl6A1 HIS 270 HB2 -0.05 -0.10 0.07 -0.04 3.26 3.14 1xl6A1 HIS 270 HB3 -0.02 0.04 0.05 -0.04 3.20 3.22 1xl6A1 HIS 270 HD2 -0.04 -0.04 -0.14 -0.04 6.97 6.71 1xl6A1 HIS 270 HE1 0.01 -0.11 0.04 -0.04 7.75 7.65 1xl6A1 PHE 271 H -0.05 0.08 0.04 -0.55 8.34 7.86 1xl6A1 PHE 271 HA -0.06 0.23 0.61 -0.75 4.62 4.64 1xl6A1 PHE 271 HB2 -0.06 -0.10 -0.02 -0.04 3.15 2.93 1xl6A1 PHE 271 HB3 -0.11 0.15 0.01 -0.04 3.06 3.07 1xl6A1 PHE 271 HD2 -0.15 0.06 -0.12 -0.04 7.28 7.03 1xl6A1 PHE 271 HE2 -0.18 -0.02 -0.29 -0.04 7.38 6.85 1xl6A1 PHE 271 HZ -0.22 0.15 -0.09 -0.04 7.32 7.12 1xl6A1 VAL 272 H 0.12 0.57 0.23 -0.55 8.24 8.61 1xl6A1 VAL 272 HA 0.07 0.06 0.66 -0.75 4.13 4.17 1xl6A1 VAL 272 HB 0.05 -0.05 0.03 -0.04 2.12 2.11 1xl6A1 VAL 272 HG13 0.05 0.06 -0.22 -0.04 0.97 0.82 1xl6A1 VAL 272 HG23 0.05 0.07 -0.14 -0.04 0.95 0.89 1xl6A1 ASP 273 H 0.07 0.09 0.07 -0.55 8.40 8.08 1xl6A1 ASP 273 HA 0.11 -0.00 0.32 -0.75 4.63 4.31 1xl6A1 ASP 273 HB2 0.08 0.04 0.08 -0.04 2.71 2.87 1xl6A1 ASP 273 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 1xl6A1 VAL 274 H 0.12 0.05 0.15 -0.55 8.24 8.01 1xl6A1 VAL 274 HA 0.01 0.26 0.92 -0.75 4.13 4.57 1xl6A1 VAL 274 HB -0.15 -0.09 -0.03 -0.04 2.12 1.80 1xl6A1 VAL 274 HG13 0.07 0.06 -0.13 -0.04 0.97 0.93 1xl6A1 VAL 274 HG23 -0.08 -0.00 0.00 -0.04 0.95 0.83 1xl6A1 PHE 275 H 0.28 0.05 0.03 -0.55 8.34 8.15 1xl6A1 PHE 275 HA 0.00 0.21 0.62 -0.75 4.62 4.70 1xl6A1 PHE 275 HB2 0.01 -0.05 0.19 -0.04 3.15 3.26 1xl6A1 PHE 275 HB3 0.00 0.07 0.17 -0.04 3.06 3.27 1xl6A1 PHE 275 HD2 0.00 0.02 0.03 -0.04 7.28 7.29 1xl6A1 PHE 275 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 1xl6A1 PHE 275 HZ -0.02 -0.06 0.10 -0.04 7.32 7.30 1xl6A1 THR 276 H 0.01 0.81 -0.15 -0.55 8.28 8.41 1xl6A1 THR 276 HA 0.06 0.04 0.33 -0.75 4.39 4.06 1xl6A1 THR 276 HB 0.02 0.02 -0.06 -0.04 4.32 4.26 1xl6A1 THR 276 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 1xl6A1 THR 277 H 0.06 0.26 0.19 -0.55 8.28 8.24 1xl6A1 THR 277 HA 0.04 -0.13 0.66 -0.75 4.39 4.20 1xl6A1 THR 277 HB 0.04 0.01 0.23 -0.04 4.32 4.56 1xl6A1 THR 277 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1xl6A1 LEU 278 H 0.02 0.25 0.14 -0.55 8.37 8.23 1xl6A1 LEU 278 HA 0.01 0.20 0.84 -0.75 4.35 4.65 1xl6A1 LEU 278 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 1xl6A1 LEU 278 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1xl6A1 LEU 278 HG 0.01 0.02 -0.25 -0.04 1.64 1.39 1xl6A1 LEU 278 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1xl6A1 LEU 278 HD23 0.01 0.02 -0.15 -0.04 0.89 0.74 1xl6A1 PRO 279 HA 0.01 -0.16 0.49 -0.51 4.44 4.27 1xl6A1 PRO 279 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1xl6A1 PRO 279 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 1xl6A1 PRO 279 HG2 0.01 0.05 -0.02 -0.04 2.03 2.04 1xl6A1 PRO 279 HG3 0.01 -0.03 -0.16 -0.04 2.03 1.81 1xl6A1 PRO 279 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1xl6A1 PRO 279 HD3 0.02 0.37 -0.64 -0.04 3.65 3.35 1xl6A1 ASP 280 H 0.00 -0.82 0.34 -0.55 8.40 7.37 1xl6A1 ASP 280 HA 0.00 0.03 0.30 -0.75 4.63 4.20 1xl6A1 ASP 280 HB2 0.00 -0.04 0.18 -0.04 2.71 2.81 1xl6A1 ASP 280 HB3 0.00 0.35 0.43 -0.04 2.70 3.44 1xl6A1 GLY 281 H 0.00 -0.61 0.27 -0.55 8.43 7.54 1xl6A1 GLY 281 HA2 -0.00 0.09 0.46 -0.51 4.01 4.04 1xl6A1 GLY 281 HA3 -0.00 0.13 0.39 -0.51 4.01 4.02 1xl6A1 ARG 282 H 0.00 0.31 0.22 -0.55 8.46 8.43 1xl6A1 ARG 282 HA 0.00 0.01 0.34 -0.75 4.34 3.94 1xl6A1 ARG 282 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1xl6A1 ARG 282 HB3 -0.00 0.20 0.32 -0.04 1.80 2.28 1xl6A1 ARG 282 HG2 -0.00 -0.21 -0.81 -0.04 1.67 0.60 1xl6A1 ARG 282 HG3 -0.00 0.01 -0.27 -0.04 1.67 1.36 1xl6A1 ARG 282 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1xl6A1 ARG 282 HD3 -0.01 0.06 -0.07 -0.04 3.22 3.16 1xl6A1 ARG 283 H 0.01 0.17 0.13 -0.55 8.46 8.22 1xl6A1 ARG 283 HA 0.03 0.01 0.57 -0.75 4.34 4.19 1xl6A1 ARG 283 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 1xl6A1 ARG 283 HB3 0.02 0.01 0.13 -0.04 1.80 1.92 1xl6A1 ARG 283 HG2 0.08 0.10 -0.21 -0.04 1.67 1.60 1xl6A1 ARG 283 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 1xl6A1 ARG 283 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 1xl6A1 ARG 283 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 1xl6A1 ALA 284 H 0.04 0.15 0.02 -0.55 8.40 8.07 1xl6A1 ALA 284 HA 0.02 0.24 0.89 -0.75 4.34 4.73 1xl6A1 ALA 284 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 1xl6A1 LEU 285 H -0.06 0.29 0.13 -0.55 8.37 8.18 1xl6A1 LEU 285 HA -0.21 0.12 0.67 -0.75 4.35 4.18 1xl6A1 LEU 285 HB2 -0.37 0.03 -0.14 -0.04 1.64 1.12 1xl6A1 LEU 285 HB3 -0.19 0.03 0.02 -0.04 1.64 1.46 1xl6A1 LEU 285 HG -0.26 -0.02 -0.43 -0.04 1.64 0.88 1xl6A1 LEU 285 HD13 -0.78 -0.00 -0.23 -0.04 0.93 -0.13 1xl6A1 LEU 285 HD23 -0.35 0.02 -0.15 -0.04 0.89 0.38 1xl6A1 ASP 286 H -0.12 0.56 0.21 -0.55 8.40 8.50 1xl6A1 ASP 286 HA -0.06 0.18 0.98 -0.75 4.63 4.99 1xl6A1 ASP 286 HB2 -0.02 0.08 0.03 -0.04 2.71 2.77 1xl6A1 ASP 286 HB3 -0.02 0.06 0.25 -0.04 2.70 2.95 1xl6A1 LEU 287 H -0.06 0.29 0.12 -0.55 8.37 8.17 1xl6A1 LEU 287 HA -0.01 0.17 0.69 -0.75 4.35 4.45 1xl6A1 LEU 287 HB2 -0.10 0.05 0.05 -0.04 1.64 1.60 1xl6A1 LEU 287 HB3 -0.17 0.02 0.13 -0.04 1.64 1.58 1xl6A1 LEU 287 HG -0.18 0.04 -0.10 -0.04 1.64 1.35 1xl6A1 LEU 287 HD13 -0.29 0.04 -0.10 -0.04 0.93 0.54 1xl6A1 LEU 287 HD23 -0.34 0.00 -0.19 -0.04 0.89 0.32 1xl6A1 GLY 288 H 0.01 0.07 -0.29 -0.55 8.43 7.67 1xl6A1 GLY 288 HA2 0.07 0.18 0.58 -0.51 4.01 4.33 1xl6A1 GLY 288 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 1xl6A1 LYS 289 H 0.05 0.15 -0.27 -0.55 8.42 7.79 1xl6A1 LYS 289 HA 0.07 0.17 0.66 -0.75 4.32 4.47 1xl6A1 LYS 289 HB2 0.04 0.05 0.06 -0.04 1.87 1.97 1xl6A1 LYS 289 HB3 0.05 0.08 0.05 -0.04 1.79 1.92 1xl6A1 LYS 289 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 1xl6A1 LYS 289 HG3 0.04 -0.05 -0.15 -0.04 1.46 1.25 1xl6A1 LYS 289 HD2 0.03 0.13 -0.01 -0.04 1.69 1.80 1xl6A1 LYS 289 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1xl6A1 LYS 289 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 1xl6A1 LYS 289 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 1xl6A1 PHE 290 H 0.17 0.17 -0.74 -0.55 8.34 7.39 1xl6A1 PHE 290 HA -0.11 0.09 0.28 -0.75 4.62 4.12 1xl6A1 PHE 290 HB2 -0.14 -0.05 0.10 -0.04 3.15 3.01 1xl6A1 PHE 290 HB3 -0.27 0.06 -0.01 -0.04 3.06 2.80 1xl6A1 PHE 290 HD2 -0.47 0.00 -0.17 -0.04 7.28 6.60 1xl6A1 PHE 290 HE2 -0.21 -0.03 -0.43 -0.04 7.38 6.67 1xl6A1 PHE 290 HZ -0.21 -0.01 -0.68 -0.04 7.32 6.37 1xl6A1 HIS 291 H 0.18 0.16 -0.25 -0.55 8.41 7.96 1xl6A1 HIS 291 HA -0.05 0.15 0.76 -0.75 4.63 4.73 1xl6A1 HIS 291 HB2 0.07 0.05 0.02 -0.04 3.26 3.37 1xl6A1 HIS 291 HB3 0.07 -0.01 0.19 -0.04 3.20 3.40 1xl6A1 HIS 291 HD2 0.14 0.04 -0.01 -0.04 6.97 7.11 1xl6A1 HIS 291 HE1 0.18 0.27 0.04 -0.04 7.75 8.20 1xl6A1 GLU 292 H 0.06 0.38 -0.61 -0.55 8.60 7.89 1xl6A1 GLU 292 HA 0.07 0.04 0.49 -0.75 4.29 4.14 1xl6A1 GLU 292 HB2 0.06 0.17 0.18 -0.04 2.09 2.47 1xl6A1 GLU 292 HB3 0.05 -0.03 -0.06 -0.04 1.99 1.91 1xl6A1 GLU 292 HG2 0.09 -0.08 -0.04 -0.04 2.34 2.26 1xl6A1 GLU 292 HG3 0.06 -0.09 0.12 -0.04 2.34 2.38 1xl6A1 ILE 293 H 0.03 0.20 0.17 -0.55 8.25 8.10 1xl6A1 ILE 293 HA -0.06 0.27 1.04 -0.75 4.18 4.67 1xl6A1 ILE 293 HB -0.07 -0.01 0.03 -0.04 1.89 1.81 1xl6A1 ILE 293 HG12 -0.55 -0.02 -0.33 -0.04 1.49 0.55 1xl6A1 ILE 293 HG13 -0.00 0.02 -0.60 -0.04 1.21 0.59 1xl6A1 ILE 293 HG23 -0.21 -0.03 -0.29 -0.04 0.93 0.35 1xl6A1 ILE 293 HD13 -0.17 -0.00 -0.19 -0.04 0.88 0.48 1xl6A1 ALA 294 H -0.01 0.83 0.26 -0.55 8.40 8.94 1xl6A1 ALA 294 HA 0.01 0.09 0.68 -0.75 4.34 4.37 1xl6A1 ALA 294 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1xl6A1 GLN 295 H -0.02 0.24 0.17 -0.55 8.47 8.32 1xl6A1 GLN 295 HA -0.02 0.19 0.66 -0.75 4.36 4.43 1xl6A1 GLN 295 HB2 -0.11 -0.00 -0.19 -0.04 2.15 1.81 1xl6A1 GLN 295 HB3 -0.35 0.04 -0.22 -0.04 2.02 1.46 1xl6A1 GLN 295 HG2 -0.09 0.02 -0.10 -0.04 2.40 2.20 1xl6A1 GLN 295 HG3 -0.10 -0.00 -0.27 -0.04 2.39 1.97 1xl6A1 GLN 295 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1xl6A1 GLN 295 HE22 -0.02 0.13 0.00 -0.04 7.69 7.76 1xl6A1 HIS 296 H 0.01 0.20 0.09 -0.55 8.41 8.16 1xl6A1 HIS 296 HA -0.14 0.08 0.62 -0.75 4.63 4.44 1xl6A1 HIS 296 HB2 -0.08 0.01 0.05 -0.04 3.26 3.21 1xl6A1 HIS 296 HB3 -0.13 0.01 0.13 -0.04 3.20 3.15 1xl6A1 HIS 296 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.85 1xl6A1 HIS 296 HE1 -0.09 -0.07 -0.15 -0.04 7.75 7.39 1xl6A1 HIS 297 H -0.49 0.18 0.17 -0.55 8.41 7.73 1xl6A1 HIS 297 HA -0.22 0.15 0.86 -0.75 4.63 4.67 1xl6A1 HIS 297 HB2 -0.30 -0.02 0.11 -0.04 3.26 3.01 1xl6A1 HIS 297 HB3 -0.24 0.04 -0.05 -0.04 3.20 2.91 1xl6A1 HIS 297 HD2 -0.12 0.03 -0.00 -0.04 6.97 6.83 1xl6A1 HIS 297 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.62 1xl6A1 HIS 298 H 0.01 0.16 0.11 -0.55 8.41 8.14 1xl6A1 HIS 298 HA 0.09 0.08 0.72 -0.75 4.63 4.76 1xl6A1 HIS 298 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 1xl6A1 HIS 298 HB3 0.15 0.06 -0.01 -0.04 3.20 3.36 1xl6A1 HIS 298 HD2 0.07 0.00 0.05 -0.04 6.97 7.05 1xl6A1 HIS 298 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.60 1xl6A1 HIS 299 H 0.66 0.10 0.17 -0.55 8.41 8.80 1xl6A1 HIS 299 HA -0.10 -0.02 0.39 -0.75 4.63 4.14 1xl6A1 HIS 299 HB2 -0.01 -0.00 0.08 -0.04 3.26 3.29 1xl6A1 HIS 299 HB3 -0.01 0.06 0.08 -0.04 3.20 3.29 1xl6A1 HIS 299 HD2 0.03 0.01 0.05 -0.04 6.97 7.01 1xl6A1 HIS 299 HE1 0.21 -0.00 0.05 -0.04 7.75 7.96 1xl6A1 HIS 300 H -0.03 0.06 0.19 -0.55 8.41 8.08 1xl6A1 HIS 300 HA -0.21 0.11 0.59 -0.75 4.63 4.37 1xl6A1 HIS 300 HB2 -0.04 -0.00 0.11 -0.04 3.26 3.29 1xl6A1 HIS 300 HB3 -0.04 -0.06 0.07 -0.04 3.20 3.13 1xl6A1 HIS 300 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 1xl6A1 HIS 300 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1xl6A1 HIS 301 H 0.02 0.08 0.06 -0.55 8.41 8.03 1xl6A1 HIS 301 HA 0.07 0.26 0.71 -0.75 4.63 4.92 1xl6A1 HIS 301 HB2 0.04 -0.00 0.06 -0.04 3.26 3.32 1xl6A1 HIS 301 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 1xl6A1 HIS 301 HD2 0.05 -0.03 -0.03 -0.04 6.97 6.92 1xl6A1 HIS 301 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.60