============================================================================= 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 43.502 -37.580 194.377 -99.200 -91.000 TRP6 23 1.020 44.308 -38.201 196.515 -99.200 -91.000 HIS 27 0.900 41.159 -44.026 189.586 -99.200 -91.000 TYR 28 0.840 42.659 -47.128 195.034 -99.200 -91.000 HIS 29 0.900 36.061 -45.982 198.870 -99.200 -91.000 TRP 36 1.040 37.323 -60.016 191.343 -99.200 -91.000 TRP6 36 1.020 39.465 -59.082 191.023 -99.200 -91.000 PHE 39 1.000 38.605 -53.554 188.145 -99.200 -91.000 TYR 47 0.840 40.236 -51.439 175.210 -99.200 -91.000 PHE 54 1.000 42.708 -40.428 171.934 -99.200 -91.000 TYR 58 0.840 42.815 -41.144 165.354 -99.200 -91.000 PHE 73 1.000 32.878 -44.206 166.255 -99.200 -91.000 PHE 77 1.000 35.733 -49.100 168.379 -99.200 -91.000 PHE 78 1.000 36.534 -52.150 164.211 -99.200 -91.000 PHE 79 1.000 44.913 -44.858 163.139 -99.200 -91.000 TYR 89 0.840 46.378 -55.872 162.902 -99.200 -91.000 TYR 122 0.840 49.665 -56.144 194.166 -99.200 -91.000 PHE 125 1.000 44.347 -60.571 191.246 -99.200 -91.000 PHE 134 1.000 33.231 -61.386 214.047 -99.200 -91.000 PHE 143 1.000 36.473 -71.031 231.564 -99.200 -91.000 HIS 167 0.900 41.862 -54.946 221.176 -99.200 -91.000 PHE 182 1.000 31.340 -40.146 229.972 -99.200 -91.000 PHE 185 1.000 33.358 -46.236 221.799 -99.200 -91.000 HIS 186 0.900 33.752 -48.761 230.274 -99.200 -91.000 PHE 198 1.000 40.475 -67.736 214.201 -99.200 -91.000 TRP 202 1.040 40.244 -67.225 220.569 -99.200 -91.000 TRP6 202 1.020 41.454 -65.394 219.700 -99.200 -91.000 HIS 206 0.900 34.967 -58.674 230.580 -99.200 -91.000 HIS 210 0.900 37.747 -57.794 242.223 -99.200 -91.000 HIS 211 0.900 40.316 -55.615 239.643 -99.200 -91.000 TYR 215 0.840 31.347 -57.510 240.685 -99.200 -91.000 HIS 226 0.900 20.867 -48.087 222.876 -99.200 -91.000 PHE 229 1.000 28.250 -56.157 225.775 -99.200 -91.000 PHE 233 1.000 40.387 -62.559 213.602 -99.200 -91.000 HIS 236 0.900 50.938 -62.367 207.720 -99.200 -91.000 HIS 237 0.900 43.789 -66.028 205.702 -99.200 -91.000 PHE 240 1.000 43.411 -63.968 201.260 -99.200 -91.000 HIS 245 0.900 42.580 -55.071 209.411 -99.200 -91.000 HIS 248 0.900 28.465 -60.007 214.551 -99.200 -91.000 TYR 250 0.840 28.047 -60.477 219.349 -99.200 -91.000 TRP 257 1.040 21.748 -61.949 230.445 -99.200 -91.000 TRP6 257 1.020 23.040 -60.843 232.076 -99.200 -91.000 HIS 260 0.900 26.471 -73.358 230.102 -99.200 -91.000 PHE 261 1.000 28.945 -69.149 222.362 -99.200 -91.000 PHE 265 1.000 37.728 -77.430 218.354 -99.200 -91.000 PHE 280 1.000 31.151 -70.105 215.425 -99.200 -91.000 HIS 281 0.900 25.994 -68.791 214.058 -99.200 -91.000 HIS 286 0.900 17.662 -75.423 234.478 -99.200 -91.000 HIS 287 0.900 14.739 -74.172 227.764 -99.200 -91.000 HIS 288 0.900 15.274 -72.116 235.425 -99.200 -91.000 HIS 289 0.900 12.162 -77.428 236.866 -99.200 -91.000 HIS 290 0.900 6.599 -71.979 231.832 -99.200 -91.000 HIS 291 0.900 5.705 -74.004 238.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xl6B1 LYS 11 HA 0.04 -0.04 0.20 -0.75 4.32 3.76 1xl6B1 PRO 12 HA 0.05 0.05 0.58 -0.51 4.44 4.60 1xl6B1 PRO 12 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.19 1xl6B1 PRO 12 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1xl6B1 PRO 12 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1xl6B1 PRO 12 HG3 0.01 0.03 -0.01 -0.04 2.03 2.01 1xl6B1 PRO 12 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 1xl6B1 PRO 12 HD3 0.00 0.12 0.14 -0.04 3.65 3.86 1xl6B1 ARG 13 H 0.04 0.09 0.10 -0.55 8.46 8.14 1xl6B1 ARG 13 HA 0.09 0.10 0.52 -0.75 4.34 4.29 1xl6B1 ARG 13 HB2 0.01 -0.06 0.06 -0.04 1.90 1.88 1xl6B1 ARG 13 HB3 0.01 0.14 -0.29 -0.04 1.80 1.62 1xl6B1 ARG 13 HG2 0.02 0.05 -0.03 -0.04 1.67 1.66 1xl6B1 ARG 13 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1xl6B1 ARG 13 HD2 -0.02 0.33 -0.02 -0.04 3.22 3.47 1xl6B1 ARG 13 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1xl6B1 ILE 14 H 0.15 0.20 0.15 -0.55 8.25 8.21 1xl6B1 ILE 14 HA 0.04 0.07 0.42 -0.75 4.18 3.95 1xl6B1 ILE 14 HB 0.06 0.01 0.12 -0.04 1.89 2.05 1xl6B1 ILE 14 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1xl6B1 ILE 14 HG13 0.19 0.11 0.04 -0.04 1.21 1.51 1xl6B1 ILE 14 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1xl6B1 ILE 14 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 1xl6B1 LEU 15 H 0.00 0.14 -0.03 -0.55 8.37 7.93 1xl6B1 LEU 15 HA -0.01 0.20 0.82 -0.75 4.35 4.60 1xl6B1 LEU 15 HB2 -0.05 -0.00 -0.01 -0.04 1.64 1.54 1xl6B1 LEU 15 HB3 -0.05 0.02 -0.16 -0.04 1.64 1.41 1xl6B1 LEU 15 HG -0.03 -0.05 -0.18 -0.04 1.64 1.34 1xl6B1 LEU 15 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 1xl6B1 LEU 15 HD23 0.02 0.02 -0.26 -0.04 0.89 0.64 1xl6B1 ASN 16 H -0.04 0.60 0.12 -0.55 8.53 8.67 1xl6B1 ASN 16 HA -0.05 0.12 0.41 -0.75 4.76 4.49 1xl6B1 ASN 16 HB2 -0.06 -0.14 0.06 -0.04 2.88 2.71 1xl6B1 ASN 16 HB3 -0.06 -0.12 0.17 -0.04 2.79 2.74 1xl6B1 ASN 16 HD21 -0.01 0.05 -0.15 -0.04 7.03 6.88 1xl6B1 ASN 16 HD22 -0.02 -0.07 -0.13 -0.04 7.74 7.47 1xl6B1 SER 17 H -0.11 0.15 0.18 -0.55 8.46 8.13 1xl6B1 SER 17 HA -0.37 0.32 0.57 -0.75 4.49 4.26 1xl6B1 SER 17 HB2 -0.13 -0.06 0.20 -0.04 3.95 3.92 1xl6B1 SER 17 HB3 -0.30 0.05 0.09 -0.04 3.93 3.73 1xl6B1 ASP 18 H -0.14 0.03 -0.14 -0.55 8.40 7.60 1xl6B1 ASP 18 HA -0.18 0.27 0.66 -0.75 4.63 4.62 1xl6B1 ASP 18 HB2 -0.03 0.07 0.17 -0.04 2.71 2.88 1xl6B1 ASP 18 HB3 -0.04 0.02 0.11 -0.04 2.70 2.75 1xl6B1 GLY 19 H -0.19 0.31 -0.78 -0.55 8.43 7.22 1xl6B1 GLY 19 HA2 -0.10 0.07 0.03 -0.51 4.01 3.50 1xl6B1 GLY 19 HA3 -0.08 0.09 0.25 -0.51 4.01 3.76 1xl6B1 SER 20 H -0.06 -0.07 -0.31 -0.55 8.46 7.47 1xl6B1 SER 20 HA -0.01 0.18 0.71 -0.75 4.49 4.61 1xl6B1 SER 20 HB2 -0.01 0.11 -0.02 -0.04 3.95 3.99 1xl6B1 SER 20 HB3 -0.01 0.06 -0.08 -0.04 3.93 3.85 1xl6B1 SER 21 H 0.00 0.15 0.14 -0.55 8.46 8.20 1xl6B1 SER 21 HA 0.01 0.12 0.54 -0.75 4.49 4.41 1xl6B1 SER 21 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 1xl6B1 SER 21 HB3 0.01 0.01 0.15 -0.04 3.93 4.07 1xl6B1 ASN 22 H 0.01 0.62 0.33 -0.55 8.53 8.94 1xl6B1 ASN 22 HA -0.00 0.11 0.66 -0.75 4.76 4.77 1xl6B1 ASN 22 HB2 -0.00 -0.06 -0.04 -0.04 2.88 2.74 1xl6B1 ASN 22 HB3 0.01 0.13 0.11 -0.04 2.79 3.00 1xl6B1 ASN 22 HD21 0.00 -0.10 0.03 -0.04 7.03 6.92 1xl6B1 ASN 22 HD22 0.01 0.26 0.04 -0.04 7.74 8.01 1xl6B1 ILE 23 H 0.01 -0.02 -0.33 -0.55 8.25 7.36 1xl6B1 ILE 23 HA 0.00 0.07 0.57 -0.75 4.18 4.07 1xl6B1 ILE 23 HB 0.01 -0.03 0.00 -0.04 1.89 1.83 1xl6B1 ILE 23 HG12 0.02 -0.09 0.05 -0.04 1.49 1.43 1xl6B1 ILE 23 HG13 0.03 0.01 -0.00 -0.04 1.21 1.20 1xl6B1 ILE 23 HG23 0.01 0.06 -0.07 -0.04 0.93 0.89 1xl6B1 ILE 23 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1xl6B1 THR 24 H -0.00 0.10 0.16 -0.55 8.28 7.99 1xl6B1 THR 24 HA -0.00 0.08 0.48 -0.75 4.39 4.19 1xl6B1 THR 24 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1xl6B1 THR 24 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.17 1xl6B1 ARG 25 H -0.01 0.15 0.18 -0.55 8.46 8.23 1xl6B1 ARG 25 HA -0.00 0.14 0.77 -0.75 4.34 4.49 1xl6B1 ARG 25 HB2 -0.01 -0.02 -0.00 -0.04 1.90 1.83 1xl6B1 ARG 25 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1xl6B1 ARG 25 HG2 -0.00 0.08 -0.30 -0.04 1.67 1.40 1xl6B1 ARG 25 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.62 1xl6B1 ARG 25 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.15 1xl6B1 ARG 25 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1xl6B1 LEU 26 H -0.01 0.16 0.12 -0.55 8.37 8.09 1xl6B1 LEU 26 HA -0.01 0.12 1.15 -0.75 4.35 4.87 1xl6B1 LEU 26 HB2 -0.01 0.01 0.12 -0.04 1.64 1.73 1xl6B1 LEU 26 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1xl6B1 LEU 26 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 1xl6B1 LEU 26 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1xl6B1 LEU 26 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 1xl6B1 GLY 27 H -0.01 0.10 0.16 -0.55 8.43 8.13 1xl6B1 GLY 27 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.82 1xl6B1 GLY 27 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1xl6B1 LEU 28 H -0.01 0.02 0.14 -0.55 8.37 7.98 1xl6B1 LEU 28 HA -0.01 0.06 0.38 -0.75 4.35 4.03 1xl6B1 LEU 28 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 1xl6B1 LEU 28 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.61 1xl6B1 LEU 28 HG -0.01 -0.05 0.09 -0.04 1.64 1.63 1xl6B1 LEU 28 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1xl6B1 LEU 28 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 1xl6B1 GLU 29 H -0.02 0.08 0.05 -0.55 8.60 8.17 1xl6B1 GLU 29 HA -0.02 -0.09 0.38 -0.75 4.29 3.80 1xl6B1 GLU 29 HB2 -0.02 0.23 -0.16 -0.04 2.09 2.11 1xl6B1 GLU 29 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.00 1xl6B1 GLU 29 HG2 -0.02 -0.11 0.09 -0.04 2.34 2.26 1xl6B1 GLU 29 HG3 -0.02 0.10 0.18 -0.04 2.34 2.56 1xl6B1 LYS 30 H -0.03 0.06 0.11 -0.55 8.42 8.00 1xl6B1 LYS 30 HA -0.05 -0.01 0.39 -0.75 4.32 3.89 1xl6B1 LYS 30 HB2 -0.04 -0.03 -0.06 -0.04 1.87 1.70 1xl6B1 LYS 30 HB3 -0.03 0.50 0.81 -0.04 1.79 3.03 1xl6B1 LYS 30 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.42 1xl6B1 LYS 30 HG3 -0.03 -0.02 -0.29 -0.04 1.46 1.07 1xl6B1 LYS 30 HD2 -0.07 -0.38 0.13 -0.04 1.69 1.33 1xl6B1 LYS 30 HD3 -0.06 0.06 0.00 -0.04 1.68 1.64 1xl6B1 LYS 30 HE2 -0.04 0.07 -0.06 -0.04 2.99 2.92 1xl6B1 LYS 30 HE3 -0.04 -0.12 -0.11 -0.04 2.99 2.67 1xl6B1 ARG 31 H -0.07 0.18 0.10 -0.55 8.46 8.12 1xl6B1 ARG 31 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1xl6B1 ARG 31 HB2 0.00 -0.00 0.14 -0.04 1.90 2.00 1xl6B1 ARG 31 HB3 -0.02 0.36 0.37 -0.04 1.80 2.47 1xl6B1 ARG 31 HG2 -0.04 -0.10 -0.19 -0.04 1.67 1.30 1xl6B1 ARG 31 HG3 -0.04 -0.02 -0.19 -0.04 1.67 1.38 1xl6B1 ARG 31 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1xl6B1 ARG 31 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1xl6B1 GLY 32 H 0.02 0.15 0.15 -0.55 8.43 8.20 1xl6B1 GLY 32 HA2 -0.30 0.28 0.93 -0.51 4.01 4.40 1xl6B1 GLY 32 HA3 -0.08 0.04 0.33 -0.51 4.01 3.80 1xl6B1 TRP 33 H 0.10 0.21 0.19 -0.55 7.97 7.93 1xl6B1 TRP 33 HA 0.10 0.20 1.08 -0.75 4.62 5.24 1xl6B1 TRP 33 HB2 0.06 0.07 0.00 -0.04 3.23 3.33 1xl6B1 TRP 33 HB3 0.05 0.10 0.06 -0.04 3.23 3.39 1xl6B1 TRP 33 HD1 0.00 0.05 0.02 -0.04 7.22 7.25 1xl6B1 TRP 33 HE1 -0.00 0.06 0.03 -0.04 10.20 10.24 1xl6B1 TRP 33 HE3 0.03 -0.11 0.30 -0.04 7.59 7.77 1xl6B1 TRP 33 HZ2 -0.01 0.06 0.03 -0.04 7.44 7.48 1xl6B1 TRP 33 HZ3 -0.02 0.08 0.02 -0.04 7.13 7.18 1xl6B1 TRP 33 HH2 -0.01 0.08 0.02 -0.04 7.19 7.23 1xl6B1 LEU 34 H 1.35 0.16 0.11 -0.55 8.37 9.45 1xl6B1 LEU 34 HA 0.02 0.16 0.28 -0.75 4.35 4.06 1xl6B1 LEU 34 HB2 -0.80 -0.02 0.10 -0.04 1.64 0.89 1xl6B1 LEU 34 HB3 0.03 -0.00 -0.05 -0.04 1.64 1.58 1xl6B1 LEU 34 HG -0.73 0.07 0.06 -0.04 1.64 1.00 1xl6B1 LEU 34 HD13 -0.41 0.02 0.00 -0.04 0.93 0.50 1xl6B1 LEU 34 HD23 -0.27 0.01 -0.01 -0.04 0.89 0.58 1xl6B1 ASP 35 H 0.45 -0.35 -1.43 -0.55 8.40 6.53 1xl6B1 ASP 35 HA 0.31 0.24 0.55 -0.75 4.63 4.98 1xl6B1 ASP 35 HB2 0.23 0.02 -0.13 -0.04 2.71 2.79 1xl6B1 ASP 35 HB3 0.23 -0.10 -0.14 -0.04 2.70 2.66 1xl6B1 ASP 36 H 0.32 0.11 -0.04 -0.55 8.40 8.24 1xl6B1 ASP 36 HA 0.20 0.03 0.48 -0.75 4.63 4.59 1xl6B1 ASP 36 HB2 0.29 -0.14 0.48 -0.04 2.71 3.30 1xl6B1 ASP 36 HB3 0.20 0.00 0.08 -0.04 2.70 2.94 1xl6B1 HIS 37 H 0.39 0.44 0.20 -0.55 8.41 8.91 1xl6B1 HIS 37 HA 0.10 0.02 0.33 -0.75 4.63 4.32 1xl6B1 HIS 37 HB2 0.16 -0.09 0.08 -0.04 3.26 3.38 1xl6B1 HIS 37 HB3 0.20 0.02 -0.08 -0.04 3.20 3.30 1xl6B1 HIS 37 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.97 1xl6B1 HIS 37 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 1xl6B1 TYR 38 H 0.29 0.24 -1.65 -0.55 8.29 6.61 1xl6B1 TYR 38 HA -0.02 0.19 0.88 -0.75 4.56 4.86 1xl6B1 TYR 38 HB2 0.04 0.01 -0.59 -0.04 3.06 2.48 1xl6B1 TYR 38 HB3 -0.20 -0.02 -0.09 -0.04 2.98 2.62 1xl6B1 TYR 38 HD2 -0.00 -0.10 -0.25 -0.04 7.15 6.76 1xl6B1 TYR 38 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 1xl6B1 HIS 39 H 0.25 0.34 0.20 -0.55 8.41 8.65 1xl6B1 HIS 39 HA 0.03 0.27 0.88 -0.75 4.63 5.05 1xl6B1 HIS 39 HB2 0.05 -0.08 0.25 -0.04 3.26 3.45 1xl6B1 HIS 39 HB3 0.02 0.00 0.03 -0.04 3.20 3.22 1xl6B1 HIS 39 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 1xl6B1 HIS 39 HE1 0.08 -0.12 -0.00 -0.04 7.75 7.67 1xl6B1 ASP 40 H 0.14 0.22 0.20 -0.55 8.40 8.41 1xl6B1 ASP 40 HA 0.04 0.04 0.37 -0.75 4.63 4.33 1xl6B1 ASP 40 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 1xl6B1 ASP 40 HB3 0.04 0.01 0.14 -0.04 2.70 2.84 1xl6B1 LEU 41 H -0.03 -0.01 -0.82 -0.55 8.37 6.96 1xl6B1 LEU 41 HA 0.04 0.16 0.71 -0.75 4.35 4.51 1xl6B1 LEU 41 HB2 -0.18 0.05 -0.26 -0.04 1.64 1.20 1xl6B1 LEU 41 HB3 0.00 0.04 -0.10 -0.04 1.64 1.55 1xl6B1 LEU 41 HG -0.16 -0.09 -0.17 -0.04 1.64 1.18 1xl6B1 LEU 41 HD13 -0.44 0.03 -0.06 -0.04 0.93 0.42 1xl6B1 LEU 41 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.68 1xl6B1 LEU 42 H -0.10 0.22 -0.33 -0.55 8.37 7.61 1xl6B1 LEU 42 HA -0.35 0.23 0.99 -0.75 4.35 4.46 1xl6B1 LEU 42 HB2 -0.17 0.28 0.14 -0.04 1.64 1.85 1xl6B1 LEU 42 HB3 -0.24 -0.03 0.16 -0.04 1.64 1.49 1xl6B1 LEU 42 HG -0.52 0.01 -0.05 -0.04 1.64 1.03 1xl6B1 LEU 42 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.60 1xl6B1 LEU 42 HD23 -0.34 -0.07 -0.57 -0.04 0.89 -0.12 1xl6B1 THR 43 H -0.07 0.27 0.01 -0.55 8.28 7.94 1xl6B1 THR 43 HA -0.09 0.21 0.86 -0.75 4.39 4.62 1xl6B1 THR 43 HB 0.02 0.01 -0.05 -0.04 4.32 4.26 1xl6B1 THR 43 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1xl6B1 VAL 44 H -0.07 0.06 -0.10 -0.55 8.24 7.58 1xl6B1 VAL 44 HA -0.04 0.04 0.53 -0.75 4.13 3.91 1xl6B1 VAL 44 HB -0.00 -0.08 0.01 -0.04 2.12 2.00 1xl6B1 VAL 44 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1xl6B1 VAL 44 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 1xl6B1 SER 45 H -0.02 0.07 0.14 -0.55 8.46 8.10 1xl6B1 SER 45 HA -0.11 0.15 0.33 -0.75 4.49 4.10 1xl6B1 SER 45 HB2 0.10 0.02 0.10 -0.04 3.95 4.12 1xl6B1 SER 45 HB3 0.03 0.09 0.15 -0.04 3.93 4.16 1xl6B1 TRP 46 H 0.09 0.18 0.15 -0.55 7.97 7.83 1xl6B1 TRP 46 HA 0.13 0.12 0.36 -0.75 4.62 4.47 1xl6B1 TRP 46 HB2 0.03 0.01 0.14 -0.04 3.23 3.37 1xl6B1 TRP 46 HB3 0.08 0.01 0.03 -0.04 3.23 3.31 1xl6B1 TRP 46 HD1 -0.04 -0.06 0.10 -0.04 7.22 7.19 1xl6B1 TRP 46 HE1 -0.13 0.04 -0.01 -0.04 10.20 10.06 1xl6B1 TRP 46 HE3 0.12 -0.07 0.02 -0.04 7.59 7.62 1xl6B1 TRP 46 HZ2 -0.26 0.06 -0.11 -0.04 7.44 7.08 1xl6B1 TRP 46 HZ3 0.17 0.02 0.04 -0.04 7.13 7.32 1xl6B1 TRP 46 HH2 0.45 0.08 0.01 -0.04 7.19 7.69 1xl6B1 PRO 47 HA 0.15 0.06 0.38 -0.51 4.44 4.52 1xl6B1 PRO 47 HB2 0.09 -0.02 0.01 -0.04 2.28 2.33 1xl6B1 PRO 47 HB3 0.08 0.05 0.05 -0.04 2.02 2.17 1xl6B1 PRO 47 HG2 0.11 0.06 0.04 -0.04 2.03 2.20 1xl6B1 PRO 47 HG3 0.12 0.07 0.06 -0.04 2.03 2.24 1xl6B1 PRO 47 HD2 0.20 0.01 -0.04 -0.04 3.68 3.80 1xl6B1 PRO 47 HD3 0.32 0.13 0.12 -0.04 3.65 4.18 1xl6B1 VAL 48 H 0.09 0.14 -0.45 -0.55 8.24 7.47 1xl6B1 VAL 48 HA 0.04 -0.01 0.37 -0.75 4.13 3.78 1xl6B1 VAL 48 HB 0.03 0.20 -0.03 -0.04 2.12 2.28 1xl6B1 VAL 48 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1xl6B1 VAL 48 HG23 0.03 -0.03 0.03 -0.04 0.95 0.94 1xl6B1 PHE 49 H 0.15 0.67 -0.06 -0.55 8.34 8.55 1xl6B1 PHE 49 HA -0.07 0.00 0.36 -0.75 4.62 4.16 1xl6B1 PHE 49 HB2 -0.24 0.15 -0.02 -0.04 3.15 2.99 1xl6B1 PHE 49 HB3 -0.04 -0.02 0.16 -0.04 3.06 3.13 1xl6B1 PHE 49 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 1xl6B1 PHE 49 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.26 1xl6B1 PHE 49 HZ -0.05 -0.04 -0.05 -0.04 7.32 7.14 1xl6B1 ILE 50 H 0.21 0.77 -0.09 -0.55 8.25 8.59 1xl6B1 ILE 50 HA -0.06 0.02 0.36 -0.75 4.18 3.75 1xl6B1 ILE 50 HB 0.10 0.14 0.10 -0.04 1.89 2.18 1xl6B1 ILE 50 HG12 0.23 -0.01 0.01 -0.04 1.49 1.68 1xl6B1 ILE 50 HG13 0.35 0.13 -0.01 -0.04 1.21 1.64 1xl6B1 ILE 50 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1xl6B1 ILE 50 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.91 1xl6B1 THR 51 H 0.02 0.49 -0.22 -0.55 8.28 8.02 1xl6B1 THR 51 HA 0.00 -0.02 0.48 -0.75 4.39 4.10 1xl6B1 THR 51 HB 0.00 0.22 0.26 -0.04 4.32 4.77 1xl6B1 THR 51 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 1xl6B1 LEU 52 H -0.07 0.70 0.07 -0.55 8.37 8.52 1xl6B1 LEU 52 HA -0.05 -0.06 0.36 -0.75 4.35 3.84 1xl6B1 LEU 52 HB2 -0.20 0.20 0.13 -0.04 1.64 1.72 1xl6B1 LEU 52 HB3 -0.11 -0.07 0.07 -0.04 1.64 1.49 1xl6B1 LEU 52 HG -0.03 0.05 0.07 -0.04 1.64 1.70 1xl6B1 LEU 52 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1xl6B1 LEU 52 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.80 1xl6B1 ILE 53 H -0.22 0.36 -0.60 -0.55 8.25 7.24 1xl6B1 ILE 53 HA -0.12 0.09 0.87 -0.75 4.18 4.27 1xl6B1 ILE 53 HB -0.32 -0.01 0.05 -0.04 1.89 1.57 1xl6B1 ILE 53 HG12 -0.10 0.03 -0.37 -0.04 1.49 1.02 1xl6B1 ILE 53 HG13 -0.05 -0.09 -0.01 -0.04 1.21 1.02 1xl6B1 ILE 53 HG23 -0.44 0.21 0.11 -0.04 0.93 0.77 1xl6B1 ILE 53 HD13 -0.08 0.00 -0.01 -0.04 0.88 0.76 1xl6B1 THR 54 H -0.06 0.75 0.23 -0.55 8.28 8.65 1xl6B1 THR 54 HA 0.04 0.01 0.50 -0.75 4.39 4.18 1xl6B1 THR 54 HB 0.02 0.04 0.26 -0.04 4.32 4.60 1xl6B1 THR 54 HG23 0.08 -0.03 -0.07 -0.04 1.22 1.16 1xl6B1 GLY 55 H 0.01 0.92 -0.01 -0.55 8.43 8.80 1xl6B1 GLY 55 HA2 0.07 0.00 0.49 -0.51 4.01 4.06 1xl6B1 GLY 55 HA3 0.03 0.07 0.25 -0.51 4.01 3.85 1xl6B1 LEU 56 H 0.02 0.32 -0.32 -0.55 8.37 7.85 1xl6B1 LEU 56 HA 0.04 -0.02 0.32 -0.75 4.35 3.94 1xl6B1 LEU 56 HB2 0.00 0.13 0.19 -0.04 1.64 1.92 1xl6B1 LEU 56 HB3 0.03 0.10 0.18 -0.04 1.64 1.91 1xl6B1 LEU 56 HG 0.06 -0.02 -0.20 -0.04 1.64 1.44 1xl6B1 LEU 56 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1xl6B1 LEU 56 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 1xl6B1 TYR 57 H 0.17 0.75 -0.24 -0.55 8.29 8.42 1xl6B1 TYR 57 HA 0.04 -0.01 0.36 -0.75 4.56 4.19 1xl6B1 TYR 57 HB2 0.01 0.13 0.14 -0.04 3.06 3.29 1xl6B1 TYR 57 HB3 0.04 0.12 0.19 -0.04 2.98 3.28 1xl6B1 TYR 57 HD2 0.04 0.03 -0.02 -0.04 7.15 7.16 1xl6B1 TYR 57 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1xl6B1 LEU 58 H 0.19 0.52 -0.17 -0.55 8.37 8.36 1xl6B1 LEU 58 HA 0.11 0.00 0.64 -0.75 4.35 4.35 1xl6B1 LEU 58 HB2 0.14 0.10 0.20 -0.04 1.64 2.04 1xl6B1 LEU 58 HB3 0.22 -0.10 0.08 -0.04 1.64 1.79 1xl6B1 LEU 58 HG 0.30 0.27 0.16 -0.04 1.64 2.33 1xl6B1 LEU 58 HD13 0.16 -0.02 0.01 -0.04 0.93 1.04 1xl6B1 LEU 58 HD23 0.37 -0.03 -0.00 -0.04 0.89 1.19 1xl6B1 VAL 59 H 0.09 0.73 0.04 -0.55 8.24 8.54 1xl6B1 VAL 59 HA 0.11 -0.02 0.43 -0.75 4.13 3.89 1xl6B1 VAL 59 HB 0.04 -0.05 0.14 -0.04 2.12 2.21 1xl6B1 VAL 59 HG13 0.05 0.01 0.04 -0.04 0.97 1.02 1xl6B1 VAL 59 HG23 0.04 0.10 -0.05 -0.04 0.95 1.01 1xl6B1 THR 60 H 0.04 0.23 -0.72 -0.55 8.28 7.29 1xl6B1 THR 60 HA 0.01 0.12 0.77 -0.75 4.39 4.55 1xl6B1 THR 60 HB 0.02 0.10 0.08 -0.04 4.32 4.48 1xl6B1 THR 60 HG23 0.13 -0.03 -0.01 -0.04 1.22 1.28 1xl6B1 ASN 61 H -0.00 0.35 0.05 -0.55 8.53 8.38 1xl6B1 ASN 61 HA 0.05 0.02 0.46 -0.75 4.76 4.53 1xl6B1 ASN 61 HB2 -0.07 0.16 0.35 -0.04 2.88 3.29 1xl6B1 ASN 61 HB3 -0.43 -0.04 0.07 -0.04 2.79 2.35 1xl6B1 ASN 61 HD21 -0.76 -0.02 0.02 -0.04 7.03 6.22 1xl6B1 ASN 61 HD22 -0.54 0.04 0.05 -0.04 7.74 7.25 1xl6B1 ALA 62 H 0.30 0.75 0.16 -0.55 8.40 9.06 1xl6B1 ALA 62 HA 0.67 -0.05 0.36 -0.75 4.34 4.58 1xl6B1 ALA 62 HB3 0.34 0.02 0.05 -0.04 1.41 1.78 1xl6B1 LEU 63 H 0.13 0.18 -0.91 -0.55 8.37 7.23 1xl6B1 LEU 63 HA 0.05 0.05 0.54 -0.75 4.35 4.24 1xl6B1 LEU 63 HB2 -0.09 0.17 0.17 -0.04 1.64 1.84 1xl6B1 LEU 63 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.44 1xl6B1 LEU 63 HG 0.02 0.23 0.09 -0.04 1.64 1.93 1xl6B1 LEU 63 HD13 -0.06 -0.03 0.10 -0.04 0.93 0.90 1xl6B1 LEU 63 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 1xl6B1 PHE 64 H 0.09 0.66 0.13 -0.55 8.34 8.67 1xl6B1 PHE 64 HA -0.14 0.00 0.38 -0.75 4.62 4.11 1xl6B1 PHE 64 HB2 -0.03 0.12 0.25 -0.04 3.15 3.45 1xl6B1 PHE 64 HB3 -0.11 -0.07 0.00 -0.04 3.06 2.84 1xl6B1 PHE 64 HD2 -0.19 0.01 0.03 -0.04 7.28 7.09 1xl6B1 PHE 64 HE2 -0.06 0.02 0.01 -0.04 7.38 7.31 1xl6B1 PHE 64 HZ -0.04 0.05 -0.10 -0.04 7.32 7.19 1xl6B1 ALA 65 H 0.27 0.64 -0.52 -0.55 8.40 8.25 1xl6B1 ALA 65 HA 0.46 0.00 0.33 -0.75 4.34 4.37 1xl6B1 ALA 65 HB3 0.19 0.02 -0.04 -0.04 1.41 1.54 1xl6B1 LEU 66 H 0.33 0.51 -0.01 -0.55 8.37 8.66 1xl6B1 LEU 66 HA 0.20 -0.04 0.44 -0.75 4.35 4.20 1xl6B1 LEU 66 HB2 0.05 0.15 0.29 -0.04 1.64 2.09 1xl6B1 LEU 66 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1xl6B1 LEU 66 HG 0.05 0.28 0.20 -0.04 1.64 2.12 1xl6B1 LEU 66 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 1xl6B1 LEU 66 HD23 -0.17 -0.03 0.05 -0.04 0.89 0.69 1xl6B1 ALA 67 H 0.04 0.89 -0.05 -0.55 8.40 8.73 1xl6B1 ALA 67 HA -0.00 0.01 0.31 -0.75 4.34 3.90 1xl6B1 ALA 67 HB3 -0.10 0.02 0.05 -0.04 1.41 1.33 1xl6B1 TYR 68 H 0.14 0.42 -0.42 -0.55 8.29 7.89 1xl6B1 TYR 68 HA 0.09 0.00 0.47 -0.75 4.56 4.37 1xl6B1 TYR 68 HB2 0.12 0.13 0.27 -0.04 3.06 3.54 1xl6B1 TYR 68 HB3 0.03 -0.10 0.01 -0.04 2.98 2.87 1xl6B1 TYR 68 HD2 0.15 -0.07 -0.03 -0.04 7.15 7.16 1xl6B1 TYR 68 HE2 0.18 -0.08 -0.10 -0.04 6.85 6.81 1xl6B1 LEU 69 H 0.23 0.62 0.11 -0.55 8.37 8.78 1xl6B1 LEU 69 HA 0.09 0.08 0.48 -0.75 4.35 4.25 1xl6B1 LEU 69 HB2 0.14 0.12 0.13 -0.04 1.64 1.99 1xl6B1 LEU 69 HB3 0.10 -0.05 0.09 -0.04 1.64 1.73 1xl6B1 LEU 69 HG 0.20 0.13 0.09 -0.04 1.64 2.02 1xl6B1 LEU 69 HD13 0.25 -0.01 -0.21 -0.04 0.93 0.92 1xl6B1 LEU 69 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1xl6B1 ALA 70 H 0.09 0.42 -0.68 -0.55 8.40 7.69 1xl6B1 ALA 70 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 1xl6B1 ALA 70 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1xl6B1 CYS 71 H 0.08 0.61 -0.48 -0.55 8.50 8.16 1xl6B1 CYS 71 HA 0.04 0.13 0.86 -0.75 4.58 4.86 1xl6B1 CYS 71 HB2 0.10 0.28 0.19 -0.04 2.97 3.50 1xl6B1 CYS 71 HB3 0.06 -0.16 0.11 -0.04 2.97 2.93 1xl6B1 GLY 72 H 0.05 0.47 -0.05 -0.55 8.43 8.35 1xl6B1 GLY 72 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 1xl6B1 GLY 72 HA3 0.02 0.16 0.96 -0.51 4.01 4.64 1xl6B1 ASP 73 H 0.00 0.19 0.11 -0.55 8.40 8.15 1xl6B1 ASP 73 HA -0.01 0.09 0.55 -0.75 4.63 4.50 1xl6B1 ASP 73 HB2 -0.01 0.02 0.10 -0.04 2.71 2.79 1xl6B1 ASP 73 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 1xl6B1 VAL 74 H -0.01 0.16 -0.94 -0.55 8.24 6.90 1xl6B1 VAL 74 HA -0.03 0.04 0.24 -0.75 4.13 3.62 1xl6B1 VAL 74 HB 0.01 0.05 -0.02 -0.04 2.12 2.12 1xl6B1 VAL 74 HG13 0.01 -0.05 -0.05 -0.04 0.97 0.83 1xl6B1 VAL 74 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.84 1xl6B1 ILE 75 H -0.18 0.03 -0.07 -0.55 8.25 7.48 1xl6B1 ILE 75 HA -0.39 0.01 0.32 -0.75 4.18 3.36 1xl6B1 ILE 75 HB -0.25 -0.06 -0.06 -0.04 1.89 1.48 1xl6B1 ILE 75 HG12 -1.11 0.00 0.02 -0.04 1.49 0.36 1xl6B1 ILE 75 HG13 -0.35 -0.08 0.04 -0.04 1.21 0.78 1xl6B1 ILE 75 HG23 -0.58 0.08 -0.11 -0.04 0.93 0.27 1xl6B1 ILE 75 HD13 -0.44 -0.00 0.01 -0.04 0.88 0.40 1xl6B1 GLU 76 H -0.19 0.46 0.12 -0.55 8.60 8.45 1xl6B1 GLU 76 HA -0.07 0.07 0.61 -0.75 4.29 4.15 1xl6B1 GLU 76 HB2 -0.07 0.16 0.04 -0.04 2.09 2.18 1xl6B1 GLU 76 HB3 -0.04 -0.01 -0.10 -0.04 1.99 1.79 1xl6B1 GLU 76 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.25 1xl6B1 GLU 76 HG3 -0.04 0.03 0.02 -0.04 2.34 2.32 1xl6B1 ASN 77 H -0.04 0.14 0.18 -0.55 8.53 8.26 1xl6B1 ASN 77 HA -0.02 -0.02 0.36 -0.75 4.76 4.33 1xl6B1 ASN 77 HB2 -0.02 0.32 -0.11 -0.04 2.88 3.04 1xl6B1 ASN 77 HB3 -0.01 -0.06 0.27 -0.04 2.79 2.95 1xl6B1 ASN 77 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 1xl6B1 ASN 77 HD22 -0.01 -0.05 0.07 -0.04 7.74 7.70 1xl6B1 ALA 78 H -0.06 0.18 -0.48 -0.55 8.40 7.50 1xl6B1 ALA 78 HA -0.01 0.13 0.64 -0.75 4.34 4.35 1xl6B1 ALA 78 HB3 -0.06 -0.00 -0.10 -0.04 1.41 1.20 1xl6B1 ARG 79 H 0.00 0.05 0.08 -0.55 8.46 8.04 1xl6B1 ARG 79 HA 0.00 0.27 0.85 -0.75 4.34 4.71 1xl6B1 ARG 79 HB2 0.02 -0.10 0.04 -0.04 1.90 1.82 1xl6B1 ARG 79 HB3 0.02 0.06 -0.00 -0.04 1.80 1.84 1xl6B1 ARG 79 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 1xl6B1 ARG 79 HG3 0.02 0.02 -0.14 -0.04 1.67 1.52 1xl6B1 ARG 79 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1xl6B1 ARG 79 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 1xl6B1 PRO 80 HA 0.01 0.06 0.52 -0.51 4.44 4.52 1xl6B1 PRO 80 HB2 0.01 0.01 0.13 -0.04 2.28 2.38 1xl6B1 PRO 80 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1xl6B1 PRO 80 HG2 0.00 0.04 0.08 -0.04 2.03 2.12 1xl6B1 PRO 80 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 1xl6B1 PRO 80 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1xl6B1 PRO 80 HD3 0.00 0.22 0.22 -0.04 3.65 4.05 1xl6B1 GLY 81 H 0.02 0.21 0.16 -0.55 8.43 8.28 1xl6B1 GLY 81 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 1xl6B1 GLY 81 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 1xl6B1 SER 82 H 0.04 0.18 -1.02 -0.55 8.46 7.12 1xl6B1 SER 82 HA 0.07 0.08 0.47 -0.75 4.49 4.36 1xl6B1 SER 82 HB2 0.03 0.13 -0.08 -0.04 3.95 3.99 1xl6B1 SER 82 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.86 1xl6B1 PHE 83 H 0.19 0.29 0.24 -0.55 8.34 8.52 1xl6B1 PHE 83 HA 0.04 0.08 0.45 -0.75 4.62 4.44 1xl6B1 PHE 83 HB2 0.01 0.14 0.14 -0.04 3.15 3.39 1xl6B1 PHE 83 HB3 -0.03 0.02 0.13 -0.04 3.06 3.14 1xl6B1 PHE 83 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 1xl6B1 PHE 83 HE2 -0.05 0.19 0.10 -0.04 7.38 7.57 1xl6B1 PHE 83 HZ 0.08 -0.08 0.12 -0.04 7.32 7.40 1xl6B1 THR 84 H 0.03 0.17 -0.23 -0.55 8.28 7.70 1xl6B1 THR 84 HA -0.44 0.10 0.58 -0.75 4.39 3.88 1xl6B1 THR 84 HB -0.02 0.06 0.10 -0.04 4.32 4.42 1xl6B1 THR 84 HG23 -0.19 0.02 0.07 -0.04 1.22 1.08 1xl6B1 ASP 85 H -0.11 -0.09 -0.87 -0.55 8.40 6.78 1xl6B1 ASP 85 HA 0.13 0.17 0.59 -0.75 4.63 4.76 1xl6B1 ASP 85 HB2 0.02 0.15 -0.09 -0.04 2.71 2.75 1xl6B1 ASP 85 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 1xl6B1 ALA 86 H -0.06 0.06 0.13 -0.55 8.40 7.98 1xl6B1 ALA 86 HA 0.03 0.19 0.71 -0.75 4.34 4.51 1xl6B1 ALA 86 HB3 0.12 0.04 0.14 -0.04 1.41 1.67 1xl6B1 PHE 87 H -0.27 0.47 0.25 -0.55 8.34 8.23 1xl6B1 PHE 87 HA -0.24 0.07 0.33 -0.75 4.62 4.02 1xl6B1 PHE 87 HB2 -1.31 0.08 0.15 -0.04 3.15 2.03 1xl6B1 PHE 87 HB3 -0.83 -0.05 0.16 -0.04 3.06 2.30 1xl6B1 PHE 87 HD2 -0.71 -0.02 -0.13 -0.04 7.28 6.37 1xl6B1 PHE 87 HE2 0.12 0.05 0.01 -0.04 7.38 7.52 1xl6B1 PHE 87 HZ 0.07 0.05 0.00 -0.04 7.32 7.39 1xl6B1 PHE 88 H -0.04 0.08 -0.45 -0.55 8.34 7.38 1xl6B1 PHE 88 HA -0.16 0.08 0.39 -0.75 4.62 4.17 1xl6B1 PHE 88 HB2 0.06 0.05 -0.15 -0.04 3.15 3.07 1xl6B1 PHE 88 HB3 0.04 0.05 -0.10 -0.04 3.06 3.01 1xl6B1 PHE 88 HD2 0.07 0.05 -0.09 -0.04 7.28 7.27 1xl6B1 PHE 88 HE2 0.23 0.03 -0.03 -0.04 7.38 7.57 1xl6B1 PHE 88 HZ 0.10 0.02 -0.03 -0.04 7.32 7.36 1xl6B1 PHE 89 H 0.18 0.15 -0.62 -0.55 8.34 7.50 1xl6B1 PHE 89 HA -0.02 0.04 0.33 -0.75 4.62 4.21 1xl6B1 PHE 89 HB2 -0.11 0.15 0.13 -0.04 3.15 3.28 1xl6B1 PHE 89 HB3 -0.19 0.11 0.16 -0.04 3.06 3.10 1xl6B1 PHE 89 HD2 -0.59 -0.01 -0.11 -0.04 7.28 6.53 1xl6B1 PHE 89 HE2 -0.34 -0.06 -0.24 -0.04 7.38 6.69 1xl6B1 PHE 89 HZ -0.12 -0.07 -0.09 -0.04 7.32 7.00 1xl6B1 SER 90 H 0.02 0.51 -0.25 -0.55 8.46 8.18 1xl6B1 SER 90 HA -0.12 0.05 0.46 -0.75 4.49 4.12 1xl6B1 SER 90 HB2 0.21 0.04 0.03 -0.04 3.95 4.19 1xl6B1 SER 90 HB3 -0.16 0.15 0.19 -0.04 3.93 4.07 1xl6B1 VAL 91 H -0.31 0.53 -0.01 -0.55 8.24 7.91 1xl6B1 VAL 91 HA -0.22 0.02 0.40 -0.75 4.13 3.58 1xl6B1 VAL 91 HB -0.10 0.07 0.09 -0.04 2.12 2.14 1xl6B1 VAL 91 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 1xl6B1 VAL 91 HG23 -0.56 0.03 0.06 -0.04 0.95 0.44 1xl6B1 GLN 92 H -0.16 0.26 -0.79 -0.55 8.47 7.24 1xl6B1 GLN 92 HA -0.10 0.11 0.64 -0.75 4.36 4.25 1xl6B1 GLN 92 HB2 -0.12 0.17 0.09 -0.04 2.15 2.25 1xl6B1 GLN 92 HB3 -0.06 -0.26 0.05 -0.04 2.02 1.70 1xl6B1 GLN 92 HG2 0.17 -0.03 -0.03 -0.04 2.40 2.47 1xl6B1 GLN 92 HG3 0.07 0.16 -0.06 -0.04 2.39 2.52 1xl6B1 GLN 92 HE21 0.07 0.00 -0.14 -0.04 6.97 6.86 1xl6B1 GLN 92 HE22 0.08 0.03 -0.16 -0.04 7.69 7.60 1xl6B1 THR 93 H -0.34 0.29 -0.14 -0.55 8.28 7.54 1xl6B1 THR 93 HA -0.29 0.08 0.70 -0.75 4.39 4.12 1xl6B1 THR 93 HB -0.48 0.03 0.27 -0.04 4.32 4.10 1xl6B1 THR 93 HG23 -0.21 -0.02 -0.15 -0.04 1.22 0.80 1xl6B1 MET 94 H -0.21 1.09 0.21 -0.55 8.47 9.01 1xl6B1 MET 94 HA -0.15 0.05 0.27 -0.75 4.52 3.94 1xl6B1 MET 94 HB2 -0.19 -0.05 0.02 -0.04 2.15 1.89 1xl6B1 MET 94 HB3 -0.15 -0.02 0.07 -0.04 2.03 1.88 1xl6B1 MET 94 HG2 -0.01 0.05 -0.18 -0.04 2.63 2.44 1xl6B1 MET 94 HG3 -0.06 -0.00 0.04 -0.04 2.56 2.49 1xl6B1 MET 94 HE3 -0.45 0.02 0.01 -0.04 2.10 1.63 1xl6B1 ALA 95 H -0.08 0.25 -0.16 -0.55 8.40 7.87 1xl6B1 ALA 95 HA 0.01 0.10 0.30 -0.75 4.34 4.01 1xl6B1 ALA 95 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 1xl6B1 THR 96 H -0.10 0.09 -1.78 -0.55 8.28 5.94 1xl6B1 THR 96 HA -0.10 0.12 0.13 -0.75 4.39 3.79 1xl6B1 THR 96 HB -0.06 -0.07 0.13 -0.04 4.32 4.27 1xl6B1 THR 96 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 1xl6B1 ILE 97 H -0.13 -0.01 -0.57 -0.55 8.25 6.99 1xl6B1 ILE 97 HA -0.17 0.11 0.40 -0.75 4.18 3.77 1xl6B1 ILE 97 HB -0.22 -0.13 0.17 -0.04 1.89 1.67 1xl6B1 ILE 97 HG12 -0.13 0.08 -0.07 -0.04 1.49 1.34 1xl6B1 ILE 97 HG13 -0.10 -0.04 -0.10 -0.04 1.21 0.93 1xl6B1 ILE 97 HG23 -0.61 -0.03 -0.17 -0.04 0.93 0.08 1xl6B1 ILE 97 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 1xl6B1 GLY 98 H -0.18 0.67 0.15 -0.55 8.43 8.52 1xl6B1 GLY 98 HA2 -0.10 -0.10 0.25 -0.51 4.01 3.54 1xl6B1 GLY 98 HA3 -0.10 0.10 0.24 -0.51 4.01 3.73 1xl6B1 TYR 99 H 0.01 0.07 -0.02 -0.55 8.29 7.80 1xl6B1 TYR 99 HA -0.02 0.18 0.34 -0.75 4.56 4.30 1xl6B1 TYR 99 HB2 -0.01 -0.08 0.05 -0.04 3.06 2.99 1xl6B1 TYR 99 HB3 -0.01 -0.02 0.02 -0.04 2.98 2.94 1xl6B1 TYR 99 HD2 -0.03 -0.01 0.00 -0.04 7.15 7.08 1xl6B1 TYR 99 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.74 1xl6B1 GLY 100 H 0.10 -0.01 -0.44 -0.55 8.43 7.53 1xl6B1 GLY 100 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 1xl6B1 GLY 100 HA3 0.06 0.29 0.70 -0.51 4.01 4.54 1xl6B1 LYS 101 H 0.10 0.19 -0.56 -0.55 8.42 7.60 1xl6B1 LYS 101 HA 0.03 0.10 0.32 -0.75 4.32 4.01 1xl6B1 LYS 101 HB2 0.02 0.04 0.04 -0.04 1.87 1.92 1xl6B1 LYS 101 HB3 0.02 -0.06 -0.05 -0.04 1.79 1.66 1xl6B1 LYS 101 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1xl6B1 LYS 101 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 1xl6B1 LYS 101 HD2 0.00 0.02 0.10 -0.04 1.69 1.77 1xl6B1 LYS 101 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1xl6B1 LYS 101 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1xl6B1 LYS 101 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1xl6B1 LEU 102 H 0.12 -0.17 -0.76 -0.55 8.37 7.01 1xl6B1 LEU 102 HA 0.02 0.56 0.90 -0.75 4.35 5.07 1xl6B1 LEU 102 HB2 0.23 -0.17 -0.09 -0.04 1.64 1.58 1xl6B1 LEU 102 HB3 0.19 -0.03 0.10 -0.04 1.64 1.86 1xl6B1 LEU 102 HG 0.06 -0.06 -0.33 -0.04 1.64 1.27 1xl6B1 LEU 102 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 1xl6B1 LEU 102 HD23 0.00 0.07 -0.16 -0.04 0.89 0.77 1xl6B1 ILE 103 H 0.08 0.46 -0.08 -0.55 8.25 8.17 1xl6B1 ILE 103 HA 0.26 -0.07 0.25 -0.75 4.18 3.87 1xl6B1 ILE 103 HB 0.06 0.00 0.13 -0.04 1.89 2.04 1xl6B1 ILE 103 HG12 0.02 0.03 -0.00 -0.04 1.49 1.49 1xl6B1 ILE 103 HG13 -0.00 0.08 -0.20 -0.04 1.21 1.05 1xl6B1 ILE 103 HG23 0.06 0.16 0.17 -0.04 0.93 1.27 1xl6B1 ILE 103 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1xl6B1 PRO 104 HA -0.26 0.06 0.42 -0.51 4.44 4.15 1xl6B1 PRO 104 HB2 0.08 0.00 -0.06 -0.04 2.28 2.26 1xl6B1 PRO 104 HB3 0.13 -0.12 -0.08 -0.04 2.02 1.92 1xl6B1 PRO 104 HG2 0.20 0.05 0.01 -0.04 2.03 2.25 1xl6B1 PRO 104 HG3 0.78 0.07 -0.01 -0.04 2.03 2.82 1xl6B1 PRO 104 HD2 0.11 0.12 0.16 -0.04 3.68 4.04 1xl6B1 PRO 104 HD3 0.28 0.09 0.16 -0.04 3.65 4.14 1xl6B1 ILE 105 H -0.05 0.04 0.03 -0.55 8.25 7.72 1xl6B1 ILE 105 HA -0.01 0.19 0.86 -0.75 4.18 4.46 1xl6B1 ILE 105 HB -0.07 -0.07 -0.19 -0.04 1.89 1.51 1xl6B1 ILE 105 HG12 -0.10 -0.10 -0.53 -0.04 1.49 0.71 1xl6B1 ILE 105 HG13 -0.06 0.14 -0.07 -0.04 1.21 1.18 1xl6B1 ILE 105 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 1xl6B1 ILE 105 HD13 -0.03 0.05 0.12 -0.04 0.88 0.98 1xl6B1 GLY 106 H 0.01 0.24 0.12 -0.55 8.43 8.24 1xl6B1 GLY 106 HA2 0.01 0.08 0.32 -0.51 4.01 3.92 1xl6B1 GLY 106 HA3 0.01 0.16 0.79 -0.51 4.01 4.47 1xl6B1 PRO 107 HA 0.03 0.18 0.77 -0.51 4.44 4.91 1xl6B1 PRO 107 HB2 0.02 0.06 -0.02 -0.04 2.28 2.31 1xl6B1 PRO 107 HB3 0.02 0.08 0.04 -0.04 2.02 2.13 1xl6B1 PRO 107 HG2 0.02 0.10 0.06 -0.04 2.03 2.17 1xl6B1 PRO 107 HG3 0.02 0.08 -0.08 -0.04 2.03 2.01 1xl6B1 PRO 107 HD2 0.02 -0.03 0.33 -0.04 3.68 3.96 1xl6B1 PRO 107 HD3 0.02 0.15 0.27 -0.04 3.65 4.04 1xl6B1 LEU 108 H 0.04 0.21 0.18 -0.55 8.37 8.25 1xl6B1 LEU 108 HA 0.05 0.11 0.42 -0.75 4.35 4.18 1xl6B1 LEU 108 HB2 0.06 -0.01 0.17 -0.04 1.64 1.81 1xl6B1 LEU 108 HB3 0.06 0.08 0.04 -0.04 1.64 1.77 1xl6B1 LEU 108 HG 0.03 -0.06 0.13 -0.04 1.64 1.70 1xl6B1 LEU 108 HD13 0.03 0.03 0.09 -0.04 0.93 1.04 1xl6B1 LEU 108 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1xl6B1 ALA 109 H 0.07 0.18 -0.17 -0.55 8.40 7.94 1xl6B1 ALA 109 HA 0.27 0.15 0.41 -0.75 4.34 4.42 1xl6B1 ALA 109 HB3 0.07 0.02 0.05 -0.04 1.41 1.52 1xl6B1 ASN 110 H 0.08 0.12 -0.32 -0.55 8.53 7.87 1xl6B1 ASN 110 HA 0.10 0.02 0.27 -0.75 4.76 4.40 1xl6B1 ASN 110 HB2 0.05 0.05 -0.05 -0.04 2.88 2.90 1xl6B1 ASN 110 HB3 0.04 0.04 -0.05 -0.04 2.79 2.78 1xl6B1 ASN 110 HD21 0.03 0.04 -0.25 -0.04 7.03 6.80 1xl6B1 ASN 110 HD22 0.04 -0.07 -0.41 -0.04 7.74 7.25 1xl6B1 THR 111 H 0.06 0.47 -0.51 -0.55 8.28 7.76 1xl6B1 THR 111 HA 0.04 -0.03 0.37 -0.75 4.39 4.02 1xl6B1 THR 111 HB 0.04 0.03 0.11 -0.04 4.32 4.45 1xl6B1 THR 111 HG23 0.05 -0.02 0.05 -0.04 1.22 1.26 1xl6B1 LEU 112 H 0.10 0.57 -0.05 -0.55 8.37 8.44 1xl6B1 LEU 112 HA 0.08 -0.01 0.46 -0.75 4.35 4.12 1xl6B1 LEU 112 HB2 0.18 0.03 0.23 -0.04 1.64 2.05 1xl6B1 LEU 112 HB3 -0.00 -0.11 0.05 -0.04 1.64 1.53 1xl6B1 LEU 112 HG 0.08 0.45 0.16 -0.04 1.64 2.28 1xl6B1 LEU 112 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.75 1xl6B1 LEU 112 HD23 0.07 -0.03 0.02 -0.04 0.89 0.90 1xl6B1 VAL 113 H 0.13 0.53 -0.32 -0.55 8.24 8.04 1xl6B1 VAL 113 HA -0.00 -0.05 0.37 -0.75 4.13 3.70 1xl6B1 VAL 113 HB 0.06 0.25 0.23 -0.04 2.12 2.62 1xl6B1 VAL 113 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1xl6B1 VAL 113 HG23 0.23 -0.00 -0.13 -0.04 0.95 1.01 1xl6B1 THR 114 H 0.02 0.52 0.07 -0.55 8.28 8.34 1xl6B1 THR 114 HA -0.01 -0.01 0.33 -0.75 4.39 3.94 1xl6B1 THR 114 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 1xl6B1 THR 114 HG23 0.02 0.05 0.07 -0.04 1.22 1.32 1xl6B1 LEU 115 H -0.01 0.25 -0.99 -0.55 8.37 7.07 1xl6B1 LEU 115 HA 0.01 0.01 0.59 -0.75 4.35 4.21 1xl6B1 LEU 115 HB2 0.05 -0.01 0.07 -0.04 1.64 1.70 1xl6B1 LEU 115 HB3 0.06 0.29 0.20 -0.04 1.64 2.15 1xl6B1 LEU 115 HG 0.29 -0.02 -0.16 -0.04 1.64 1.71 1xl6B1 LEU 115 HD13 0.08 -0.03 0.07 -0.04 0.93 1.02 1xl6B1 LEU 115 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 1xl6B1 GLU 116 H -0.23 0.55 0.30 -0.55 8.60 8.68 1xl6B1 GLU 116 HA -0.63 0.01 0.53 -0.75 4.29 3.45 1xl6B1 GLU 116 HB2 -1.04 0.07 0.13 -0.04 2.09 1.21 1xl6B1 GLU 116 HB3 -0.39 -0.00 0.13 -0.04 1.99 1.69 1xl6B1 GLU 116 HG2 -0.45 -0.04 -0.08 -0.04 2.34 1.73 1xl6B1 GLU 116 HG3 -1.52 -0.01 0.04 -0.04 2.34 0.81 1xl6B1 ALA 117 H -0.15 0.54 -0.02 -0.55 8.40 8.22 1xl6B1 ALA 117 HA -0.10 0.12 0.48 -0.75 4.34 4.08 1xl6B1 ALA 117 HB3 -0.08 0.03 0.03 -0.04 1.41 1.36 1xl6B1 LEU 118 H -0.04 0.41 -0.20 -0.55 8.37 7.99 1xl6B1 LEU 118 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1xl6B1 LEU 118 HB2 -0.01 0.13 0.21 -0.04 1.64 1.94 1xl6B1 LEU 118 HB3 0.00 0.12 0.16 -0.04 1.64 1.88 1xl6B1 LEU 118 HG 0.01 -0.07 -0.12 -0.04 1.64 1.42 1xl6B1 LEU 118 HD13 0.00 -0.01 0.09 -0.04 0.93 0.96 1xl6B1 LEU 118 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 1xl6B1 CYS 119 H -0.02 0.37 -0.59 -0.55 8.50 7.71 1xl6B1 CYS 119 HA 0.04 -0.04 0.48 -0.75 4.58 4.31 1xl6B1 CYS 119 HB2 0.01 0.32 0.34 -0.04 2.97 3.59 1xl6B1 CYS 119 HB3 0.10 -0.09 0.00 -0.04 2.97 2.95 1xl6B1 GLY 120 H -0.03 0.57 0.10 -0.55 8.43 8.53 1xl6B1 GLY 120 HA2 0.04 -0.03 0.41 -0.51 4.01 3.92 1xl6B1 GLY 120 HA3 -0.00 0.12 0.30 -0.51 4.01 3.92 1xl6B1 MET 121 H -0.00 0.31 -0.75 -0.55 8.47 7.48 1xl6B1 MET 121 HA -0.00 0.09 0.51 -0.75 4.52 4.36 1xl6B1 MET 121 HB2 -0.01 0.07 0.09 -0.04 2.15 2.25 1xl6B1 MET 121 HB3 -0.00 0.27 0.31 -0.04 2.03 2.57 1xl6B1 MET 121 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1xl6B1 MET 121 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1xl6B1 MET 121 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1xl6B1 LEU 122 H 0.01 0.57 0.19 -0.55 8.37 8.60 1xl6B1 LEU 122 HA 0.01 -0.01 0.50 -0.75 4.35 4.10 1xl6B1 LEU 122 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 1xl6B1 LEU 122 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1xl6B1 LEU 122 HG 0.01 0.30 0.22 -0.04 1.64 2.13 1xl6B1 LEU 122 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1xl6B1 LEU 122 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1xl6B1 GLY 123 H 0.03 0.60 -0.32 -0.55 8.43 8.19 1xl6B1 GLY 123 HA2 0.06 -0.06 0.34 -0.51 4.01 3.85 1xl6B1 GLY 123 HA3 0.06 0.10 0.23 -0.51 4.01 3.89 1xl6B1 LEU 124 H 0.03 0.41 -0.79 -0.55 8.37 7.47 1xl6B1 LEU 124 HA 0.03 0.06 0.63 -0.75 4.35 4.31 1xl6B1 LEU 124 HB2 0.01 0.03 0.12 -0.04 1.64 1.77 1xl6B1 LEU 124 HB3 0.01 0.28 0.28 -0.04 1.64 2.17 1xl6B1 LEU 124 HG 0.01 -0.04 -0.37 -0.04 1.64 1.19 1xl6B1 LEU 124 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1xl6B1 LEU 124 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1xl6B1 ALA 125 H 0.02 0.44 0.10 -0.55 8.40 8.41 1xl6B1 ALA 125 HA 0.01 0.03 0.39 -0.75 4.34 4.01 1xl6B1 ALA 125 HB3 0.01 -0.01 0.18 -0.04 1.41 1.55 1xl6B1 VAL 126 H 0.03 0.77 0.16 -0.55 8.24 8.65 1xl6B1 VAL 126 HA 0.05 -0.04 0.37 -0.75 4.13 3.75 1xl6B1 VAL 126 HB 0.06 0.04 0.09 -0.04 2.12 2.28 1xl6B1 VAL 126 HG13 0.15 -0.00 -0.14 -0.04 0.97 0.94 1xl6B1 VAL 126 HG23 0.02 -0.00 0.04 -0.04 0.95 0.98 1xl6B1 ALA 127 H 0.06 0.31 -0.37 -0.55 8.40 7.85 1xl6B1 ALA 127 HA 0.10 -0.07 0.31 -0.75 4.34 3.93 1xl6B1 ALA 127 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 1xl6B1 ALA 128 H 0.05 0.53 -0.48 -0.55 8.40 7.94 1xl6B1 ALA 128 HA 0.04 -0.02 0.55 -0.75 4.34 4.15 1xl6B1 ALA 128 HB3 0.01 0.00 0.12 -0.04 1.41 1.51 1xl6B1 SER 129 H 0.05 0.68 0.18 -0.55 8.46 8.82 1xl6B1 SER 129 HA 0.06 -0.01 0.39 -0.75 4.49 4.18 1xl6B1 SER 129 HB2 0.07 0.06 0.23 -0.04 3.95 4.27 1xl6B1 SER 129 HB3 0.09 -0.05 0.02 -0.04 3.93 3.96 1xl6B1 LEU 130 H 0.08 0.54 -0.04 -0.55 8.37 8.40 1xl6B1 LEU 130 HA -0.05 -0.02 0.36 -0.75 4.35 3.88 1xl6B1 LEU 130 HB2 0.19 0.08 0.07 -0.04 1.64 1.93 1xl6B1 LEU 130 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 1xl6B1 LEU 130 HG 0.10 0.09 -0.06 -0.04 1.64 1.72 1xl6B1 LEU 130 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.85 1xl6B1 LEU 130 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 1xl6B1 ILE 131 H 0.12 0.56 -0.10 -0.55 8.25 8.28 1xl6B1 ILE 131 HA 0.05 -0.07 0.35 -0.75 4.18 3.76 1xl6B1 ILE 131 HB 0.14 0.29 0.26 -0.04 1.89 2.53 1xl6B1 ILE 131 HG12 -0.07 -0.03 0.10 -0.04 1.49 1.45 1xl6B1 ILE 131 HG13 0.36 -0.06 0.11 -0.04 1.21 1.58 1xl6B1 ILE 131 HG23 -0.06 0.08 -0.06 -0.04 0.93 0.84 1xl6B1 ILE 131 HD13 0.08 -0.02 0.02 -0.04 0.88 0.92 1xl6B1 TYR 132 H 0.13 0.49 -0.67 -0.55 8.29 7.69 1xl6B1 TYR 132 HA -0.03 0.04 0.73 -0.75 4.56 4.55 1xl6B1 TYR 132 HB2 -0.05 -0.02 0.05 -0.04 3.06 3.00 1xl6B1 TYR 132 HB3 0.01 0.10 0.15 -0.04 2.98 3.20 1xl6B1 TYR 132 HD2 -0.00 -0.00 -0.17 -0.04 7.15 6.93 1xl6B1 TYR 132 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 1xl6B1 ALA 133 H 0.16 0.57 0.25 -0.55 8.40 8.84 1xl6B1 ALA 133 HA 0.17 -0.00 0.41 -0.75 4.34 4.16 1xl6B1 ALA 133 HB3 0.16 -0.03 0.10 -0.04 1.41 1.61 1xl6B1 ARG 134 H -0.09 0.56 -0.13 -0.55 8.46 8.26 1xl6B1 ARG 134 HA -0.16 0.05 0.34 -0.75 4.34 3.81 1xl6B1 ARG 134 HB2 -0.10 0.06 0.06 -0.04 1.90 1.88 1xl6B1 ARG 134 HB3 -0.58 -0.06 -0.02 -0.04 1.80 1.09 1xl6B1 ARG 134 HG2 -0.54 0.01 0.06 -0.04 1.67 1.17 1xl6B1 ARG 134 HG3 -0.41 0.05 -0.00 -0.04 1.67 1.26 1xl6B1 ARG 134 HD2 -1.53 0.15 0.01 -0.04 3.22 1.81 1xl6B1 ARG 134 HD3 -1.36 -0.06 -0.14 -0.04 3.22 1.62 1xl6B1 PHE 135 H 0.41 0.42 -0.10 -0.55 8.34 8.51 1xl6B1 PHE 135 HA 0.12 -0.10 0.35 -0.75 4.62 4.23 1xl6B1 PHE 135 HB2 -0.22 0.12 0.24 -0.04 3.15 3.26 1xl6B1 PHE 135 HB3 -0.19 -0.06 0.12 -0.04 3.06 2.89 1xl6B1 PHE 135 HD2 0.26 0.01 0.12 -0.04 7.28 7.63 1xl6B1 PHE 135 HE2 -0.18 -0.06 0.04 -0.04 7.38 7.14 1xl6B1 PHE 135 HZ -0.23 -0.07 0.03 -0.04 7.32 7.01 1xl6B1 THR 136 H -0.05 0.40 -1.26 -0.55 8.28 6.82 1xl6B1 THR 136 HA -0.09 0.11 1.09 -0.75 4.39 4.74 1xl6B1 THR 136 HB 0.00 -0.14 0.26 -0.04 4.32 4.40 1xl6B1 THR 136 HG23 -0.35 -0.04 -0.13 -0.04 1.22 0.66 1xl6B1 ARG 137 H -0.10 0.33 0.01 -0.55 8.46 8.16 1xl6B1 ARG 137 HA -0.04 0.13 0.89 -0.75 4.34 4.56 1xl6B1 ARG 137 HB2 -0.09 0.08 0.18 -0.04 1.90 2.03 1xl6B1 ARG 137 HB3 -0.06 -0.10 0.24 -0.04 1.80 1.83 1xl6B1 ARG 137 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 1xl6B1 ARG 137 HG3 -0.03 0.16 -0.15 -0.04 1.67 1.61 1xl6B1 ARG 137 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 1xl6B1 ARG 137 HD3 -0.10 0.06 0.03 -0.04 3.22 3.17 1xl6B1 PRO 138 HA -0.69 -0.10 0.35 -0.51 4.44 3.50 1xl6B1 PRO 138 HB2 -0.37 0.08 -0.04 -0.04 2.28 1.91 1xl6B1 PRO 138 HB3 -2.13 -0.05 0.04 -0.04 2.02 -0.17 1xl6B1 PRO 138 HG2 -0.23 -0.00 -0.03 -0.04 2.03 1.72 1xl6B1 PRO 138 HG3 -0.72 0.07 0.07 -0.04 2.03 1.40 1xl6B1 PRO 138 HD2 -0.12 0.18 -0.20 -0.04 3.68 3.49 1xl6B1 PRO 138 HD3 -0.16 -0.09 -0.53 -0.04 3.65 2.83 1xl6B1 THR 139 H -0.31 0.03 0.19 -0.55 8.28 7.64 1xl6B1 THR 139 HA -0.00 0.18 0.74 -0.75 4.39 4.56 1xl6B1 THR 139 HB -0.04 0.05 0.13 -0.04 4.32 4.43 1xl6B1 THR 139 HG23 0.05 -0.04 -0.15 -0.04 1.22 1.04 1xl6B1 ALA 140 H 0.11 0.17 0.22 -0.55 8.40 8.35 1xl6B1 ALA 140 HA 0.25 0.15 0.47 -0.75 4.34 4.46 1xl6B1 ALA 140 HB3 0.19 0.03 -0.05 -0.04 1.41 1.54 1xl6B1 GLY 141 H 0.09 0.08 0.04 -0.55 8.43 8.09 1xl6B1 GLY 141 HA2 0.05 0.03 0.25 -0.51 4.01 3.82 1xl6B1 GLY 141 HA3 0.10 0.13 0.46 -0.51 4.01 4.19 1xl6B1 VAL 142 H -0.00 0.02 -0.11 -0.55 8.24 7.60 1xl6B1 VAL 142 HA -0.18 0.32 0.99 -0.75 4.13 4.51 1xl6B1 VAL 142 HB -0.27 -0.07 -0.06 -0.04 2.12 1.67 1xl6B1 VAL 142 HG13 -0.97 -0.00 -0.36 -0.04 0.97 -0.41 1xl6B1 VAL 142 HG23 -0.54 0.03 -0.32 -0.04 0.95 0.08 1xl6B1 LEU 143 H -0.28 0.65 0.30 -0.55 8.37 8.50 1xl6B1 LEU 143 HA -0.07 0.12 0.77 -0.75 4.35 4.42 1xl6B1 LEU 143 HB2 -0.20 0.01 -0.00 -0.04 1.64 1.41 1xl6B1 LEU 143 HB3 -0.49 -0.09 0.13 -0.04 1.64 1.15 1xl6B1 LEU 143 HG -0.13 0.07 -0.34 -0.04 1.64 1.19 1xl6B1 LEU 143 HD13 0.12 -0.01 0.01 -0.04 0.93 1.01 1xl6B1 LEU 143 HD23 -0.41 -0.02 -0.07 -0.04 0.89 0.35 1xl6B1 PHE 144 H 0.20 0.19 0.16 -0.55 8.34 8.33 1xl6B1 PHE 144 HA 0.02 0.18 0.94 -0.75 4.62 5.01 1xl6B1 PHE 144 HB2 -0.50 -0.02 0.05 -0.04 3.15 2.63 1xl6B1 PHE 144 HB3 -0.35 0.12 -0.03 -0.04 3.06 2.76 1xl6B1 PHE 144 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.13 1xl6B1 PHE 144 HE2 0.04 -0.03 -0.21 -0.04 7.38 7.14 1xl6B1 PHE 144 HZ 0.10 0.06 -0.52 -0.04 7.32 6.91 1xl6B1 SER 145 H 0.13 0.55 0.32 -0.55 8.46 8.93 1xl6B1 SER 145 HA -0.02 -0.03 0.40 -0.75 4.49 4.09 1xl6B1 SER 145 HB2 -0.18 -0.01 0.14 -0.04 3.95 3.87 1xl6B1 SER 145 HB3 -0.71 -0.02 0.21 -0.04 3.93 3.36 1xl6B1 SER 146 H 0.81 0.06 0.20 -0.55 8.46 8.98 1xl6B1 SER 146 HA 0.29 0.12 0.45 -0.75 4.49 4.58 1xl6B1 SER 146 HB2 0.12 -0.01 0.12 -0.04 3.95 4.15 1xl6B1 SER 146 HB3 0.05 -0.02 0.15 -0.04 3.93 4.07 1xl6B1 ARG 147 H 0.22 0.01 -0.17 -0.55 8.46 7.97 1xl6B1 ARG 147 HA 0.10 0.27 1.08 -0.75 4.34 5.03 1xl6B1 ARG 147 HB2 0.05 -0.11 -0.00 -0.04 1.90 1.80 1xl6B1 ARG 147 HB3 -0.08 0.15 0.08 -0.04 1.80 1.91 1xl6B1 ARG 147 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 1xl6B1 ARG 147 HG3 0.00 0.11 0.04 -0.04 1.67 1.78 1xl6B1 ARG 147 HD2 0.13 0.29 -0.65 -0.04 3.22 2.94 1xl6B1 ARG 147 HD3 0.09 -0.09 -0.19 -0.04 3.22 2.99 1xl6B1 MET 148 H -0.23 0.68 0.47 -0.55 8.47 8.84 1xl6B1 MET 148 HA -0.22 0.22 0.92 -0.75 4.52 4.68 1xl6B1 MET 148 HB2 -0.50 -0.07 -0.01 -0.04 2.15 1.54 1xl6B1 MET 148 HB3 -0.50 0.03 0.14 -0.04 2.03 1.66 1xl6B1 MET 148 HG2 -1.28 0.07 -0.15 -0.04 2.63 1.23 1xl6B1 MET 148 HG3 -1.37 -0.02 -0.19 -0.04 2.56 0.93 1xl6B1 MET 148 HE3 -1.06 -0.02 -0.19 -0.04 2.10 0.79 1xl6B1 VAL 149 H -0.28 0.51 0.32 -0.55 8.24 8.24 1xl6B1 VAL 149 HA -0.39 0.12 0.68 -0.75 4.13 3.79 1xl6B1 VAL 149 HB -0.41 0.04 -0.03 -0.04 2.12 1.68 1xl6B1 VAL 149 HG13 -0.66 -0.02 -0.40 -0.04 0.97 -0.16 1xl6B1 VAL 149 HG23 -0.35 -0.01 -0.26 -0.04 0.95 0.29 1xl6B1 ILE 150 H -0.42 0.30 0.09 -0.55 8.25 7.67 1xl6B1 ILE 150 HA -0.30 0.38 0.74 -0.75 4.18 4.25 1xl6B1 ILE 150 HB -0.85 -0.09 0.12 -0.04 1.89 1.02 1xl6B1 ILE 150 HG12 -0.47 0.05 -0.10 -0.04 1.49 0.92 1xl6B1 ILE 150 HG13 -0.83 -0.05 -0.40 -0.04 1.21 -0.12 1xl6B1 ILE 150 HG23 -0.25 -0.01 -0.19 -0.04 0.93 0.44 1xl6B1 ILE 150 HD13 -1.30 0.00 -0.11 -0.04 0.88 -0.57 1xl6B1 SER 151 H -0.14 0.56 0.21 -0.55 8.46 8.55 1xl6B1 SER 151 HA -0.08 0.07 0.74 -0.75 4.49 4.46 1xl6B1 SER 151 HB2 -0.25 -0.04 0.10 -0.04 3.95 3.71 1xl6B1 SER 151 HB3 -0.40 0.14 -0.23 -0.04 3.93 3.40 1xl6B1 ASP 152 H 0.05 0.12 0.13 -0.55 8.40 8.16 1xl6B1 ASP 152 HA 0.07 0.31 0.45 -0.75 4.63 4.71 1xl6B1 ASP 152 HB2 0.08 -0.00 0.04 -0.04 2.71 2.79 1xl6B1 ASP 152 HB3 0.06 -0.08 -0.13 -0.04 2.70 2.50 1xl6B1 PHE 153 H 0.13 0.71 0.26 -0.55 8.34 8.89 1xl6B1 PHE 153 HA 0.04 0.06 0.62 -0.75 4.62 4.58 1xl6B1 PHE 153 HB2 0.03 0.09 -0.10 -0.04 3.15 3.14 1xl6B1 PHE 153 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 1xl6B1 PHE 153 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 1xl6B1 PHE 153 HE2 0.05 0.00 -0.02 -0.04 7.38 7.36 1xl6B1 PHE 153 HZ 0.05 0.00 -0.02 -0.04 7.32 7.31 1xl6B1 GLU 154 H -0.39 0.17 0.10 -0.55 8.60 7.92 1xl6B1 GLU 154 HA -0.28 0.03 0.34 -0.75 4.29 3.63 1xl6B1 GLU 154 HB2 -0.37 0.16 -0.11 -0.04 2.09 1.73 1xl6B1 GLU 154 HB3 -0.26 0.02 0.19 -0.04 1.99 1.90 1xl6B1 GLU 154 HG2 -2.15 -0.08 -0.09 -0.04 2.34 -0.02 1xl6B1 GLU 154 HG3 -0.73 0.05 -0.05 -0.04 2.34 1.57 1xl6B1 GLY 155 H -0.06 0.02 -0.25 -0.55 8.43 7.59 1xl6B1 GLY 155 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 1xl6B1 GLY 155 HA3 -0.03 0.10 0.40 -0.51 4.01 3.97 1xl6B1 LYS 156 H 0.01 0.37 -0.33 -0.55 8.42 7.92 1xl6B1 LYS 156 HA 0.04 0.22 0.91 -0.75 4.32 4.73 1xl6B1 LYS 156 HB2 0.04 0.02 -0.07 -0.04 1.87 1.82 1xl6B1 LYS 156 HB3 0.05 0.11 -0.02 -0.04 1.79 1.89 1xl6B1 LYS 156 HG2 0.04 0.04 -0.06 -0.04 1.46 1.44 1xl6B1 LYS 156 HG3 0.01 0.06 -0.40 -0.04 1.46 1.08 1xl6B1 LYS 156 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.56 1xl6B1 LYS 156 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.51 1xl6B1 LYS 156 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1xl6B1 LYS 156 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 1xl6B1 PRO 157 HA 0.03 0.00 0.22 -0.51 4.44 4.18 1xl6B1 PRO 157 HB2 0.05 0.02 0.12 -0.04 2.28 2.42 1xl6B1 PRO 157 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 1xl6B1 PRO 157 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 1xl6B1 PRO 157 HG3 0.05 0.01 0.02 -0.04 2.03 2.06 1xl6B1 PRO 157 HD2 0.09 0.29 0.29 -0.04 3.68 4.31 1xl6B1 PRO 157 HD3 0.06 0.16 0.24 -0.04 3.65 4.07 1xl6B1 THR 158 H -0.01 0.53 0.23 -0.55 8.28 8.47 1xl6B1 THR 158 HA -0.01 0.17 1.19 -0.75 4.39 4.99 1xl6B1 THR 158 HB 0.06 0.07 0.06 -0.04 4.32 4.46 1xl6B1 THR 158 HG23 0.01 -0.02 -0.46 -0.04 1.22 0.71 1xl6B1 LEU 159 H 0.00 0.48 0.29 -0.55 8.37 8.60 1xl6B1 LEU 159 HA -0.23 0.16 0.71 -0.75 4.35 4.24 1xl6B1 LEU 159 HB2 -0.05 -0.04 0.10 -0.04 1.64 1.61 1xl6B1 LEU 159 HB3 0.11 -0.03 0.19 -0.04 1.64 1.87 1xl6B1 LEU 159 HG -0.21 0.05 -0.25 -0.04 1.64 1.18 1xl6B1 LEU 159 HD13 -0.53 0.03 -0.04 -0.04 0.93 0.36 1xl6B1 LEU 159 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 1xl6B1 MET 160 H -0.19 0.60 0.49 -0.55 8.47 8.83 1xl6B1 MET 160 HA -0.07 0.36 1.08 -0.75 4.52 5.14 1xl6B1 MET 160 HB2 0.03 -0.08 -0.03 -0.04 2.15 2.03 1xl6B1 MET 160 HB3 0.06 -0.03 0.06 -0.04 2.03 2.08 1xl6B1 MET 160 HG2 -0.07 -0.01 -0.22 -0.04 2.63 2.28 1xl6B1 MET 160 HG3 -0.08 0.20 -0.46 -0.04 2.56 2.18 1xl6B1 MET 160 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.94 1xl6B1 MET 161 H -0.09 0.60 0.35 -0.55 8.47 8.79 1xl6B1 MET 161 HA -0.03 0.10 0.50 -0.75 4.52 4.33 1xl6B1 MET 161 HB2 -0.09 0.07 0.14 -0.04 2.15 2.23 1xl6B1 MET 161 HB3 -0.24 0.13 0.03 -0.04 2.03 1.91 1xl6B1 MET 161 HG2 -0.06 0.00 -0.26 -0.04 2.63 2.27 1xl6B1 MET 161 HG3 -0.13 -0.04 -0.10 -0.04 2.56 2.25 1xl6B1 MET 161 HE3 -0.21 -0.07 -0.30 -0.04 2.10 1.48 1xl6B1 ARG 162 H -0.47 0.25 0.28 -0.55 8.46 7.97 1xl6B1 ARG 162 HA -0.27 0.25 1.05 -0.75 4.34 4.61 1xl6B1 ARG 162 HB2 -0.22 -0.03 -0.03 -0.04 1.90 1.58 1xl6B1 ARG 162 HB3 -0.54 -0.03 -0.11 -0.04 1.80 1.07 1xl6B1 ARG 162 HG2 -1.82 -0.03 -0.02 -0.04 1.67 -0.24 1xl6B1 ARG 162 HG3 -1.44 0.00 -0.10 -0.04 1.67 0.09 1xl6B1 ARG 162 HD2 -0.50 -0.07 -0.11 -0.04 3.22 2.51 1xl6B1 ARG 162 HD3 -0.58 -0.05 -0.11 -0.04 3.22 2.44 1xl6B1 LEU 163 H 0.03 0.53 0.38 -0.55 8.37 8.76 1xl6B1 LEU 163 HA 0.15 0.34 0.98 -0.75 4.35 5.06 1xl6B1 LEU 163 HB2 -0.42 0.01 -0.11 -0.04 1.64 1.08 1xl6B1 LEU 163 HB3 -0.49 0.04 -0.03 -0.04 1.64 1.11 1xl6B1 LEU 163 HG -0.28 -0.05 -0.14 -0.04 1.64 1.12 1xl6B1 LEU 163 HD13 -0.40 -0.02 -0.14 -0.04 0.93 0.32 1xl6B1 LEU 163 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.34 1xl6B1 ALA 164 H -0.31 0.57 0.33 -0.55 8.40 8.44 1xl6B1 ALA 164 HA 0.02 0.25 1.07 -0.75 4.34 4.93 1xl6B1 ALA 164 HB3 -0.59 -0.01 -0.04 -0.04 1.41 0.73 1xl6B1 ASN 165 H -0.37 0.61 0.21 -0.55 8.53 8.43 1xl6B1 ASN 165 HA -0.15 0.12 0.73 -0.75 4.76 4.71 1xl6B1 ASN 165 HB2 -0.98 -0.12 -0.13 -0.04 2.88 1.61 1xl6B1 ASN 165 HB3 -0.41 0.26 0.23 -0.04 2.79 2.83 1xl6B1 ASN 165 HD21 -0.19 0.28 0.11 -0.04 7.03 7.19 1xl6B1 ASN 165 HD22 -0.36 -0.03 0.05 -0.04 7.74 7.36 1xl6B1 LEU 166 H -0.09 0.79 0.35 -0.55 8.37 8.87 1xl6B1 LEU 166 HA -0.12 0.05 0.53 -0.75 4.35 4.06 1xl6B1 LEU 166 HB2 -0.04 0.07 0.16 -0.04 1.64 1.79 1xl6B1 LEU 166 HB3 -0.05 -0.07 0.21 -0.04 1.64 1.69 1xl6B1 LEU 166 HG -0.14 0.05 -0.07 -0.04 1.64 1.44 1xl6B1 LEU 166 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1xl6B1 LEU 166 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 1xl6B1 ARG 167 H -0.08 0.24 -0.57 -0.55 8.46 7.50 1xl6B1 ARG 167 HA -0.03 0.17 0.96 -0.75 4.34 4.68 1xl6B1 ARG 167 HB2 0.09 0.10 0.00 -0.04 1.90 2.06 1xl6B1 ARG 167 HB3 0.01 -0.18 0.10 -0.04 1.80 1.69 1xl6B1 ARG 167 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1xl6B1 ARG 167 HG3 0.04 -0.03 -0.53 -0.04 1.67 1.10 1xl6B1 ARG 167 HD2 0.23 0.12 -0.08 -0.04 3.22 3.45 1xl6B1 ARG 167 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.05 1xl6B1 ILE 168 H -0.04 0.13 0.16 -0.55 8.25 7.95 1xl6B1 ILE 168 HA -0.06 0.19 0.54 -0.75 4.18 4.10 1xl6B1 ILE 168 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 1xl6B1 ILE 168 HG12 -0.04 0.04 0.00 -0.04 1.49 1.45 1xl6B1 ILE 168 HG13 -0.04 -0.02 -0.03 -0.04 1.21 1.08 1xl6B1 ILE 168 HG23 -0.04 -0.00 0.06 -0.04 0.93 0.90 1xl6B1 ILE 168 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.82 1xl6B1 GLU 169 H -0.00 0.01 -0.28 -0.55 8.60 7.78 1xl6B1 GLU 169 HA -0.03 0.17 0.86 -0.75 4.29 4.53 1xl6B1 GLU 169 HB2 0.14 -0.01 0.06 -0.04 2.09 2.24 1xl6B1 GLU 169 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1xl6B1 GLU 169 HG2 -0.14 0.02 0.01 -0.04 2.34 2.20 1xl6B1 GLU 169 HG3 -0.06 0.08 -0.06 -0.04 2.34 2.27 1xl6B1 GLN 170 H -0.04 0.09 0.17 -0.55 8.47 8.14 1xl6B1 GLN 170 HA -0.13 0.28 0.61 -0.75 4.36 4.37 1xl6B1 GLN 170 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.06 1xl6B1 GLN 170 HB3 -0.04 0.05 -0.08 -0.04 2.02 1.91 1xl6B1 GLN 170 HG2 -0.07 0.07 -0.07 -0.04 2.40 2.28 1xl6B1 GLN 170 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.36 1xl6B1 GLN 170 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.82 1xl6B1 GLN 170 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 1xl6B1 ILE 171 H -0.07 0.65 0.29 -0.55 8.25 8.58 1xl6B1 ILE 171 HA -0.13 0.14 0.79 -0.75 4.18 4.22 1xl6B1 ILE 171 HB 0.33 -0.00 0.10 -0.04 1.89 2.27 1xl6B1 ILE 171 HG12 -0.59 -0.04 -0.16 -0.04 1.49 0.66 1xl6B1 ILE 171 HG13 -0.49 0.03 -0.21 -0.04 1.21 0.50 1xl6B1 ILE 171 HG23 0.23 -0.01 -0.43 -0.04 0.93 0.67 1xl6B1 ILE 171 HD13 0.23 0.02 -0.14 -0.04 0.88 0.94 1xl6B1 ILE 172 H 0.08 0.95 0.29 -0.55 8.25 9.02 1xl6B1 ILE 172 HA 0.04 0.17 1.07 -0.75 4.18 4.71 1xl6B1 ILE 172 HB 0.04 0.02 0.11 -0.04 1.89 2.02 1xl6B1 ILE 172 HG12 0.20 0.09 0.04 -0.04 1.49 1.78 1xl6B1 ILE 172 HG13 0.21 -0.08 0.12 -0.04 1.21 1.43 1xl6B1 ILE 172 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1xl6B1 ILE 172 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.89 1xl6B1 GLU 173 H 0.01 0.49 0.26 -0.55 8.60 8.81 1xl6B1 GLU 173 HA -0.01 -0.02 0.25 -0.75 4.29 3.76 1xl6B1 GLU 173 HB2 0.04 0.15 0.19 -0.04 2.09 2.42 1xl6B1 GLU 173 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 1xl6B1 GLU 173 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1xl6B1 GLU 173 HG3 0.01 -0.02 -0.21 -0.04 2.34 2.07 1xl6B1 ALA 174 H -0.01 0.43 0.02 -0.55 8.40 8.29 1xl6B1 ALA 174 HA -0.19 0.35 0.77 -0.75 4.34 4.52 1xl6B1 ALA 174 HB3 0.09 -0.02 -0.04 -0.04 1.41 1.40 1xl6B1 ASP 175 H -0.29 0.68 0.42 -0.55 8.40 8.67 1xl6B1 ASP 175 HA 0.11 0.37 1.13 -0.75 4.63 5.49 1xl6B1 ASP 175 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1xl6B1 ASP 175 HB3 0.05 -0.01 -0.06 -0.04 2.70 2.64 1xl6B1 VAL 176 H 0.02 0.61 0.34 -0.55 8.24 8.66 1xl6B1 VAL 176 HA -0.00 0.38 1.24 -0.75 4.13 4.99 1xl6B1 VAL 176 HB -0.35 -0.03 -0.09 -0.04 2.12 1.61 1xl6B1 VAL 176 HG13 -0.59 -0.00 0.04 -0.04 0.97 0.38 1xl6B1 VAL 176 HG23 -0.17 -0.02 -0.25 -0.04 0.95 0.47 1xl6B1 HIS 177 H 0.13 0.71 0.34 -0.55 8.41 9.04 1xl6B1 HIS 177 HA 0.03 0.15 0.98 -0.75 4.63 5.04 1xl6B1 HIS 177 HB2 0.06 0.02 0.14 -0.04 3.26 3.45 1xl6B1 HIS 177 HB3 0.06 -0.02 -0.03 -0.04 3.20 3.16 1xl6B1 HIS 177 HD2 0.03 0.03 -0.25 -0.04 6.97 6.74 1xl6B1 HIS 177 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 1xl6B1 LEU 178 H 0.05 0.24 0.10 -0.55 8.37 8.22 1xl6B1 LEU 178 HA 0.11 0.33 1.02 -0.75 4.35 5.06 1xl6B1 LEU 178 HB2 0.01 -0.02 -0.12 -0.04 1.64 1.47 1xl6B1 LEU 178 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 1xl6B1 LEU 178 HG 0.06 -0.06 -0.23 -0.04 1.64 1.37 1xl6B1 LEU 178 HD13 0.14 0.04 -0.17 -0.04 0.93 0.90 1xl6B1 LEU 178 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.58 1xl6B1 VAL 179 H 0.12 0.76 0.28 -0.55 8.24 8.84 1xl6B1 VAL 179 HA 0.07 0.31 1.25 -0.75 4.13 5.00 1xl6B1 VAL 179 HB 0.11 -0.04 0.09 -0.04 2.12 2.24 1xl6B1 VAL 179 HG13 0.17 0.01 -0.23 -0.04 0.97 0.88 1xl6B1 VAL 179 HG23 0.15 -0.01 -0.25 -0.04 0.95 0.79 1xl6B1 LEU 180 H -0.00 0.49 0.40 -0.55 8.37 8.71 1xl6B1 LEU 180 HA -0.53 0.21 0.77 -0.75 4.35 4.05 1xl6B1 LEU 180 HB2 -0.25 -0.02 0.04 -0.04 1.64 1.37 1xl6B1 LEU 180 HB3 -0.11 -0.05 0.18 -0.04 1.64 1.62 1xl6B1 LEU 180 HG -0.30 -0.02 -0.38 -0.04 1.64 0.90 1xl6B1 LEU 180 HD13 -0.62 -0.01 -0.05 -0.04 0.93 0.21 1xl6B1 LEU 180 HD23 -0.32 -0.01 -0.16 -0.04 0.89 0.36 1xl6B1 VAL 181 H -0.45 0.64 0.37 -0.55 8.24 8.25 1xl6B1 VAL 181 HA -0.38 0.41 1.16 -0.75 4.13 4.57 1xl6B1 VAL 181 HB -0.35 -0.05 0.15 -0.04 2.12 1.82 1xl6B1 VAL 181 HG13 -0.80 -0.01 -0.17 -0.04 0.97 -0.05 1xl6B1 VAL 181 HG23 -0.52 0.01 -0.26 -0.04 0.95 0.13 1xl6B1 ARG 182 H -0.16 0.49 0.29 -0.55 8.46 8.52 1xl6B1 ARG 182 HA -0.13 0.31 0.79 -0.75 4.34 4.56 1xl6B1 ARG 182 HB2 -0.11 0.13 0.09 -0.04 1.90 1.96 1xl6B1 ARG 182 HB3 -0.19 -0.12 -0.20 -0.04 1.80 1.25 1xl6B1 ARG 182 HG2 -0.15 -0.08 -0.13 -0.04 1.67 1.27 1xl6B1 ARG 182 HG3 -0.13 0.13 -0.47 -0.04 1.67 1.15 1xl6B1 ARG 182 HD2 -0.10 0.04 -0.04 -0.04 3.22 3.08 1xl6B1 ARG 182 HD3 -0.17 -0.06 -0.09 -0.04 3.22 2.86 1xl6B1 SER 183 H -0.07 0.59 0.27 -0.55 8.46 8.70 1xl6B1 SER 183 HA -0.15 0.12 0.76 -0.75 4.49 4.46 1xl6B1 SER 183 HB2 -0.05 0.02 0.14 -0.04 3.95 4.01 1xl6B1 SER 183 HB3 -0.07 -0.03 -0.03 -0.04 3.93 3.76 1xl6B1 GLU 184 H -0.46 0.91 0.45 -0.55 8.60 8.95 1xl6B1 GLU 184 HA -0.15 0.16 0.81 -0.75 4.29 4.35 1xl6B1 GLU 184 HB2 -0.93 -0.02 -0.03 -0.04 2.09 1.06 1xl6B1 GLU 184 HB3 -0.18 -0.04 0.08 -0.04 1.99 1.81 1xl6B1 GLU 184 HG2 -0.13 0.11 -0.23 -0.04 2.34 2.05 1xl6B1 GLU 184 HG3 -0.23 0.04 -0.46 -0.04 2.34 1.65 1xl6B1 ILE 185 H -0.01 0.23 0.15 -0.55 8.25 8.07 1xl6B1 ILE 185 HA 0.19 0.31 0.98 -0.75 4.18 4.90 1xl6B1 ILE 185 HB 0.04 -0.04 0.01 -0.04 1.89 1.85 1xl6B1 ILE 185 HG12 0.07 0.01 -0.22 -0.04 1.49 1.30 1xl6B1 ILE 185 HG13 0.01 -0.03 -0.41 -0.04 1.21 0.74 1xl6B1 ILE 185 HG23 0.07 -0.02 -0.36 -0.04 0.93 0.58 1xl6B1 ILE 185 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1xl6B1 SER 186 H 0.26 0.70 0.16 -0.55 8.46 9.03 1xl6B1 SER 186 HA 0.17 0.20 0.70 -0.75 4.49 4.81 1xl6B1 SER 186 HB2 0.02 -0.02 0.14 -0.04 3.95 4.04 1xl6B1 SER 186 HB3 0.03 0.12 0.06 -0.04 3.93 4.10 1xl6B1 GLN 187 H 0.05 0.17 0.16 -0.55 8.47 8.31 1xl6B1 GLN 187 HA 0.04 0.14 0.41 -0.75 4.36 4.19 1xl6B1 GLN 187 HB2 0.02 -0.05 0.15 -0.04 2.15 2.22 1xl6B1 GLN 187 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1xl6B1 GLN 187 HG2 0.03 0.05 0.07 -0.04 2.40 2.51 1xl6B1 GLN 187 HG3 0.04 -0.02 0.12 -0.04 2.39 2.49 1xl6B1 GLN 187 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1xl6B1 GLN 187 HE22 0.03 0.01 0.04 -0.04 7.69 7.73 1xl6B1 GLU 188 H 0.01 0.05 -0.18 -0.55 8.60 7.94 1xl6B1 GLU 188 HA 0.01 0.12 0.36 -0.75 4.29 4.02 1xl6B1 GLU 188 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 1xl6B1 GLU 188 HB3 -0.00 0.06 0.16 -0.04 1.99 2.16 1xl6B1 GLU 188 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1xl6B1 GLU 188 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 1xl6B1 GLY 189 H 0.04 0.33 -1.40 -0.55 8.43 6.85 1xl6B1 GLY 189 HA2 0.05 0.08 0.22 -0.51 4.01 3.84 1xl6B1 GLY 189 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1xl6B1 MET 190 H 0.05 -0.11 -0.76 -0.55 8.47 7.11 1xl6B1 MET 190 HA 0.06 0.13 0.60 -0.75 4.52 4.55 1xl6B1 MET 190 HB2 0.04 0.07 -0.06 -0.04 2.15 2.16 1xl6B1 MET 190 HB3 0.02 0.08 -0.02 -0.04 2.03 2.07 1xl6B1 MET 190 HG2 0.03 -0.21 0.01 -0.04 2.63 2.41 1xl6B1 MET 190 HG3 -0.07 0.03 -0.08 -0.04 2.56 2.40 1xl6B1 MET 190 HE3 -0.14 0.02 -0.04 -0.04 2.10 1.90 1xl6B1 VAL 191 H 0.09 0.18 0.21 -0.55 8.24 8.17 1xl6B1 VAL 191 HA 0.15 0.25 1.02 -0.75 4.13 4.80 1xl6B1 VAL 191 HB 0.05 0.00 0.04 -0.04 2.12 2.17 1xl6B1 VAL 191 HG13 0.04 -0.02 0.11 -0.04 0.97 1.07 1xl6B1 VAL 191 HG23 -0.00 -0.00 -0.17 -0.04 0.95 0.74 1xl6B1 PHE 192 H 0.00 0.74 0.37 -0.55 8.34 8.90 1xl6B1 PHE 192 HA 0.02 0.15 0.95 -0.75 4.62 5.00 1xl6B1 PHE 192 HB2 0.04 0.06 0.02 -0.04 3.15 3.23 1xl6B1 PHE 192 HB3 0.02 -0.03 -0.21 -0.04 3.06 2.81 1xl6B1 PHE 192 HD2 0.04 0.13 -0.18 -0.04 7.28 7.22 1xl6B1 PHE 192 HE2 0.03 -0.04 -0.24 -0.04 7.38 7.09 1xl6B1 PHE 192 HZ 0.04 -0.01 -0.14 -0.04 7.32 7.17 1xl6B1 ARG 193 H 0.15 0.13 0.17 -0.55 8.46 8.36 1xl6B1 ARG 193 HA -0.07 0.17 0.57 -0.75 4.34 4.25 1xl6B1 ARG 193 HB2 0.06 -0.02 0.09 -0.04 1.90 1.98 1xl6B1 ARG 193 HB3 0.16 -0.04 0.09 -0.04 1.80 1.96 1xl6B1 ARG 193 HG2 0.04 -0.04 -0.07 -0.04 1.67 1.55 1xl6B1 ARG 193 HG3 -0.05 0.02 -0.18 -0.04 1.67 1.42 1xl6B1 ARG 193 HD2 -0.07 0.08 -0.35 -0.04 3.22 2.83 1xl6B1 ARG 193 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 1xl6B1 ARG 194 H -0.10 0.95 0.41 -0.55 8.46 9.17 1xl6B1 ARG 194 HA 0.31 0.14 1.01 -0.75 4.34 5.05 1xl6B1 ARG 194 HB2 -0.25 -0.01 -0.19 -0.04 1.90 1.42 1xl6B1 ARG 194 HB3 0.08 -0.01 -0.05 -0.04 1.80 1.79 1xl6B1 ARG 194 HG2 0.01 0.12 -0.00 -0.04 1.67 1.75 1xl6B1 ARG 194 HG3 0.32 -0.02 0.06 -0.04 1.67 1.99 1xl6B1 ARG 194 HD2 0.33 -0.03 -0.10 -0.04 3.22 3.39 1xl6B1 ARG 194 HD3 0.10 0.01 -0.08 -0.04 3.22 3.20 1xl6B1 PHE 195 H 0.38 0.15 0.18 -0.55 8.34 8.49 1xl6B1 PHE 195 HA 0.06 0.37 1.05 -0.75 4.62 5.35 1xl6B1 PHE 195 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 1xl6B1 PHE 195 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.96 1xl6B1 PHE 195 HD2 0.01 -0.06 -0.16 -0.04 7.28 7.03 1xl6B1 PHE 195 HE2 0.01 0.01 -0.14 -0.04 7.38 7.21 1xl6B1 PHE 195 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.17 1xl6B1 HIS 196 H 0.17 0.66 0.32 -0.55 8.41 9.02 1xl6B1 HIS 196 HA 0.07 0.16 0.98 -0.75 4.63 5.08 1xl6B1 HIS 196 HB2 -0.04 -0.07 0.14 -0.04 3.26 3.25 1xl6B1 HIS 196 HB3 0.02 0.02 -0.06 -0.04 3.20 3.13 1xl6B1 HIS 196 HD2 -0.04 0.06 -0.55 -0.04 6.97 6.39 1xl6B1 HIS 196 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 1xl6B1 ASP 197 H 0.09 0.19 0.09 -0.55 8.40 8.22 1xl6B1 ASP 197 HA 0.12 0.11 0.63 -0.75 4.63 4.73 1xl6B1 ASP 197 HB2 0.09 -0.01 0.18 -0.04 2.71 2.92 1xl6B1 ASP 197 HB3 0.14 0.04 0.00 -0.04 2.70 2.85 1xl6B1 LEU 198 H 0.04 0.54 0.36 -0.55 8.37 8.77 1xl6B1 LEU 198 HA 0.05 0.00 0.54 -0.75 4.35 4.19 1xl6B1 LEU 198 HB2 -0.15 0.04 0.10 -0.04 1.64 1.59 1xl6B1 LEU 198 HB3 -1.09 -0.01 -0.02 -0.04 1.64 0.48 1xl6B1 LEU 198 HG -0.07 0.14 0.12 -0.04 1.64 1.79 1xl6B1 LEU 198 HD13 -0.38 -0.02 -0.11 -0.04 0.93 0.38 1xl6B1 LEU 198 HD23 -0.13 -0.04 -0.12 -0.04 0.89 0.56 1xl6B1 THR 199 H 0.25 0.11 0.19 -0.55 8.28 8.29 1xl6B1 THR 199 HA 0.11 0.03 0.53 -0.75 4.39 4.31 1xl6B1 THR 199 HB 0.08 0.03 0.04 -0.04 4.32 4.43 1xl6B1 THR 199 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 1xl6B1 LEU 200 H 0.08 0.10 0.25 -0.55 8.37 8.25 1xl6B1 LEU 200 HA 0.12 0.39 0.83 -0.75 4.35 4.93 1xl6B1 LEU 200 HB2 0.05 -0.17 -0.13 -0.04 1.64 1.35 1xl6B1 LEU 200 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 1xl6B1 LEU 200 HG 0.02 0.11 0.09 -0.04 1.64 1.82 1xl6B1 LEU 200 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.69 1xl6B1 LEU 200 HD23 0.04 -0.02 -0.26 -0.04 0.89 0.61 1xl6B1 THR 201 H 0.08 0.54 0.28 -0.55 8.28 8.63 1xl6B1 THR 201 HA 0.09 0.06 0.37 -0.75 4.39 4.14 1xl6B1 THR 201 HB 0.13 -0.02 0.21 -0.04 4.32 4.59 1xl6B1 THR 201 HG23 0.13 0.02 0.03 -0.04 1.22 1.36 1xl6B1 ARG 202 H 0.11 -0.04 -1.28 -0.55 8.46 6.69 1xl6B1 ARG 202 HA 0.13 -0.03 0.38 -0.75 4.34 4.07 1xl6B1 ARG 202 HB2 0.14 0.39 0.35 -0.04 1.90 2.74 1xl6B1 ARG 202 HB3 0.27 -0.08 -0.16 -0.04 1.80 1.79 1xl6B1 ARG 202 HG2 0.29 -0.03 -0.28 -0.04 1.67 1.61 1xl6B1 ARG 202 HG3 0.10 0.02 0.06 -0.04 1.67 1.81 1xl6B1 ARG 202 HD2 0.07 0.01 0.03 -0.04 3.22 3.29 1xl6B1 ARG 202 HD3 0.20 -0.03 -0.04 -0.04 3.22 3.31 1xl6B1 SER 203 H 0.11 0.13 0.17 -0.55 8.46 8.32 1xl6B1 SER 203 HA 0.14 0.21 0.94 -0.75 4.49 5.03 1xl6B1 SER 203 HB2 -0.13 0.10 0.20 -0.04 3.95 4.08 1xl6B1 SER 203 HB3 -0.04 -0.01 0.15 -0.04 3.93 3.98 1xl6B1 ARG 204 H 0.14 0.05 0.06 -0.55 8.46 8.16 1xl6B1 ARG 204 HA 0.13 0.40 1.03 -0.75 4.34 5.14 1xl6B1 ARG 204 HB2 0.05 -0.02 -0.01 -0.04 1.90 1.88 1xl6B1 ARG 204 HB3 0.04 -0.05 0.13 -0.04 1.80 1.87 1xl6B1 ARG 204 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.54 1xl6B1 ARG 204 HG3 -0.01 -0.06 -0.27 -0.04 1.67 1.29 1xl6B1 ARG 204 HD2 0.00 0.05 -0.26 -0.04 3.22 2.97 1xl6B1 ARG 204 HD3 0.03 0.03 -0.15 -0.04 3.22 3.10 1xl6B1 SER 205 H -0.06 0.89 0.18 -0.55 8.46 8.92 1xl6B1 SER 205 HA -0.29 0.22 0.92 -0.75 4.49 4.59 1xl6B1 SER 205 HB2 -1.79 0.05 -0.18 -0.04 3.95 1.99 1xl6B1 SER 205 HB3 -0.97 -0.01 0.01 -0.04 3.93 2.92 1xl6B1 PRO 206 HA -0.04 -0.01 0.46 -0.51 4.44 4.34 1xl6B1 PRO 206 HB2 -0.06 0.02 0.09 -0.04 2.28 2.28 1xl6B1 PRO 206 HB3 -0.04 0.04 0.08 -0.04 2.02 2.07 1xl6B1 PRO 206 HG2 -0.05 0.06 0.07 -0.04 2.03 2.07 1xl6B1 PRO 206 HG3 -0.04 0.04 0.05 -0.04 2.03 2.03 1xl6B1 PRO 206 HD2 -0.13 0.11 0.19 -0.04 3.68 3.81 1xl6B1 PRO 206 HD3 -0.09 0.30 -0.01 -0.04 3.65 3.80 1xl6B1 ILE 207 H -0.10 0.15 -0.29 -0.55 8.25 7.46 1xl6B1 ILE 207 HA 0.00 0.23 0.92 -0.75 4.18 4.58 1xl6B1 ILE 207 HB -0.05 -0.05 0.05 -0.04 1.89 1.80 1xl6B1 ILE 207 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 1xl6B1 ILE 207 HG13 -0.02 0.04 -0.62 -0.04 1.21 0.56 1xl6B1 ILE 207 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1xl6B1 ILE 207 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.74 1xl6B1 PHE 208 H 0.14 0.71 0.21 -0.55 8.34 8.85 1xl6B1 PHE 208 HA -0.10 0.01 0.61 -0.75 4.62 4.39 1xl6B1 PHE 208 HB2 0.08 -0.01 -0.02 -0.04 3.15 3.17 1xl6B1 PHE 208 HB3 0.10 0.06 0.14 -0.04 3.06 3.32 1xl6B1 PHE 208 HD2 0.13 -0.01 -0.17 -0.04 7.28 7.19 1xl6B1 PHE 208 HE2 -0.05 0.01 -0.37 -0.04 7.38 6.93 1xl6B1 PHE 208 HZ -0.16 -0.06 -0.65 -0.04 7.32 6.41 1xl6B1 SER 209 H -0.17 0.03 0.13 -0.55 8.46 7.89 1xl6B1 SER 209 HA -0.26 0.25 1.00 -0.75 4.49 4.73 1xl6B1 SER 209 HB2 -0.09 -0.05 0.02 -0.04 3.95 3.78 1xl6B1 SER 209 HB3 -0.10 0.04 -0.03 -0.04 3.93 3.79 1xl6B1 LEU 210 H -0.13 0.00 0.12 -0.55 8.37 7.82 1xl6B1 LEU 210 HA -0.18 0.35 1.12 -0.75 4.35 4.88 1xl6B1 LEU 210 HB2 0.25 -0.12 0.25 -0.04 1.64 1.98 1xl6B1 LEU 210 HB3 0.10 0.01 0.06 -0.04 1.64 1.76 1xl6B1 LEU 210 HG -0.01 -0.10 -0.12 -0.04 1.64 1.36 1xl6B1 LEU 210 HD13 0.16 0.01 -0.03 -0.04 0.93 1.02 1xl6B1 LEU 210 HD23 -0.03 0.09 -0.18 -0.04 0.89 0.72 1xl6B1 SER 211 H 0.23 0.16 0.22 -0.55 8.46 8.52 1xl6B1 SER 211 HA 0.16 0.32 1.04 -0.75 4.49 5.26 1xl6B1 SER 211 HB2 -0.17 -0.03 -0.12 -0.04 3.95 3.58 1xl6B1 SER 211 HB3 -0.04 -0.04 0.00 -0.04 3.93 3.81 1xl6B1 TRP 212 H 0.36 0.46 0.24 -0.55 7.97 8.48 1xl6B1 TRP 212 HA 0.12 0.08 0.73 -0.75 4.62 4.80 1xl6B1 TRP 212 HB2 0.34 0.01 -0.29 -0.04 3.23 3.24 1xl6B1 TRP 212 HB3 0.07 0.02 0.03 -0.04 3.23 3.31 1xl6B1 TRP 212 HD1 0.04 -0.07 -0.09 -0.04 7.22 7.06 1xl6B1 TRP 212 HE1 0.01 0.07 -0.15 -0.04 10.20 10.09 1xl6B1 TRP 212 HE3 -0.49 -0.02 -0.20 -0.04 7.59 6.84 1xl6B1 TRP 212 HZ2 -0.01 0.16 -0.37 -0.04 7.44 7.18 1xl6B1 TRP 212 HZ3 -0.08 -0.03 -0.32 -0.04 7.13 6.65 1xl6B1 TRP 212 HH2 -0.05 0.20 -0.37 -0.04 7.19 6.93 1xl6B1 THR 213 H 0.36 0.17 0.09 -0.55 8.28 8.36 1xl6B1 THR 213 HA -0.18 0.21 1.11 -0.75 4.39 4.78 1xl6B1 THR 213 HB 0.00 -0.02 0.11 -0.04 4.32 4.38 1xl6B1 THR 213 HG23 -0.12 0.02 -0.16 -0.04 1.22 0.92 1xl6B1 VAL 214 H -0.31 0.46 0.32 -0.55 8.24 8.16 1xl6B1 VAL 214 HA -0.25 0.08 0.55 -0.75 4.13 3.76 1xl6B1 VAL 214 HB -0.25 -0.00 0.02 -0.04 2.12 1.84 1xl6B1 VAL 214 HG13 -0.16 0.00 -0.22 -0.04 0.97 0.55 1xl6B1 VAL 214 HG23 -0.88 0.02 -0.13 -0.04 0.95 -0.08 1xl6B1 MET 215 H -0.02 0.13 0.20 -0.55 8.47 8.23 1xl6B1 MET 215 HA -0.03 0.36 1.12 -0.75 4.52 5.22 1xl6B1 MET 215 HB2 0.01 -0.10 0.06 -0.04 2.15 2.08 1xl6B1 MET 215 HB3 -0.03 0.02 -0.11 -0.04 2.03 1.87 1xl6B1 MET 215 HG2 -0.12 0.07 -0.46 -0.04 2.63 2.08 1xl6B1 MET 215 HG3 -0.08 0.15 -0.23 -0.04 2.56 2.36 1xl6B1 MET 215 HE3 -0.34 0.01 -0.03 -0.04 2.10 1.69 1xl6B1 HIS 216 H 0.06 0.97 0.24 -0.55 8.41 9.13 1xl6B1 HIS 216 HA 0.03 0.32 1.03 -0.75 4.63 5.25 1xl6B1 HIS 216 HB2 0.01 0.01 -0.13 -0.04 3.26 3.11 1xl6B1 HIS 216 HB3 -0.02 -0.06 0.18 -0.04 3.20 3.26 1xl6B1 HIS 216 HD2 0.03 -0.09 -0.10 -0.04 6.97 6.77 1xl6B1 HIS 216 HE1 0.07 -0.08 0.07 -0.04 7.75 7.76 1xl6B1 PRO 217 HA -0.03 0.12 0.53 -0.51 4.44 4.55 1xl6B1 PRO 217 HB2 -0.05 -0.04 0.09 -0.04 2.28 2.23 1xl6B1 PRO 217 HB3 0.02 0.07 -0.01 -0.04 2.02 2.05 1xl6B1 PRO 217 HG2 0.05 0.02 0.01 -0.04 2.03 2.08 1xl6B1 PRO 217 HG3 0.10 0.03 -0.06 -0.04 2.03 2.05 1xl6B1 PRO 217 HD2 -0.06 0.19 0.17 -0.04 3.68 3.94 1xl6B1 PRO 217 HD3 0.03 0.15 -0.02 -0.04 3.65 3.77 1xl6B1 ILE 218 H -0.04 0.72 0.40 -0.55 8.25 8.79 1xl6B1 ILE 218 HA -0.05 -0.01 0.51 -0.75 4.18 3.87 1xl6B1 ILE 218 HB 0.09 0.02 0.23 -0.04 1.89 2.18 1xl6B1 ILE 218 HG12 0.13 -0.02 -0.05 -0.04 1.49 1.52 1xl6B1 ILE 218 HG13 0.01 0.10 0.04 -0.04 1.21 1.31 1xl6B1 ILE 218 HG23 0.22 -0.04 -0.19 -0.04 0.93 0.88 1xl6B1 ILE 218 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1xl6B1 ASP 219 H -0.03 0.27 0.27 -0.55 8.40 8.36 1xl6B1 ASP 219 HA 0.09 0.25 0.93 -0.75 4.63 5.14 1xl6B1 ASP 219 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 1xl6B1 ASP 219 HB3 0.01 0.10 -0.10 -0.04 2.70 2.67 1xl6B1 HIS 220 H -0.03 0.21 0.16 -0.55 8.41 8.20 1xl6B1 HIS 220 HA -1.52 0.07 0.30 -0.75 4.63 2.72 1xl6B1 HIS 220 HB2 -0.39 0.05 0.13 -0.04 3.26 3.02 1xl6B1 HIS 220 HB3 -0.55 0.01 0.16 -0.04 3.20 2.78 1xl6B1 HIS 220 HD2 -0.30 0.02 -0.05 -0.04 6.97 6.60 1xl6B1 HIS 220 HE1 -0.26 0.03 0.01 -0.04 7.75 7.48 1xl6B1 HIS 221 H -0.40 -0.11 -1.08 -0.55 8.41 6.27 1xl6B1 HIS 221 HA -0.18 0.18 0.76 -0.75 4.63 4.64 1xl6B1 HIS 221 HB2 -0.24 -0.03 -0.00 -0.04 3.26 2.94 1xl6B1 HIS 221 HB3 -0.12 0.02 0.12 -0.04 3.20 3.18 1xl6B1 HIS 221 HD2 -0.19 0.10 -0.09 -0.04 6.97 6.74 1xl6B1 HIS 221 HE1 -0.06 -0.00 -0.02 -0.04 7.75 7.63 1xl6B1 SER 222 H -0.01 1.03 0.18 -0.55 8.46 9.11 1xl6B1 SER 222 HA 0.19 0.20 0.75 -0.75 4.49 4.88 1xl6B1 SER 222 HB2 0.05 -0.02 0.23 -0.04 3.95 4.16 1xl6B1 SER 222 HB3 0.19 0.00 0.08 -0.04 3.93 4.17 1xl6B1 PRO 223 HA 0.05 0.13 0.39 -0.51 4.44 4.50 1xl6B1 PRO 223 HB2 -0.13 -0.00 -0.08 -0.04 2.28 2.03 1xl6B1 PRO 223 HB3 -0.39 0.04 0.05 -0.04 2.02 1.69 1xl6B1 PRO 223 HG2 0.15 0.00 -0.04 -0.04 2.03 2.10 1xl6B1 PRO 223 HG3 0.22 0.09 0.03 -0.04 2.03 2.32 1xl6B1 PRO 223 HD2 0.20 0.06 0.16 -0.04 3.68 4.06 1xl6B1 PRO 223 HD3 0.19 0.27 0.30 -0.04 3.65 4.37 1xl6B1 ILE 224 H 0.18 -0.00 -0.67 -0.55 8.25 7.21 1xl6B1 ILE 224 HA 0.08 0.28 0.74 -0.75 4.18 4.52 1xl6B1 ILE 224 HB 0.15 -0.04 0.05 -0.04 1.89 2.01 1xl6B1 ILE 224 HG12 0.24 -0.03 -0.13 -0.04 1.49 1.52 1xl6B1 ILE 224 HG13 0.20 -0.01 -0.23 -0.04 1.21 1.13 1xl6B1 ILE 224 HG23 0.07 0.00 -0.26 -0.04 0.93 0.71 1xl6B1 ILE 224 HD13 0.17 0.00 -0.09 -0.04 0.88 0.92 1xl6B1 TYR 225 H 0.24 0.41 -0.27 -0.55 8.29 8.12 1xl6B1 TYR 225 HA 0.08 -0.01 0.35 -0.75 4.56 4.23 1xl6B1 TYR 225 HB2 0.07 0.09 -0.03 -0.04 3.06 3.16 1xl6B1 TYR 225 HB3 0.07 0.07 -0.03 -0.04 2.98 3.05 1xl6B1 TYR 225 HD2 0.06 0.05 -0.25 -0.04 7.15 6.96 1xl6B1 TYR 225 HE2 0.05 0.04 -0.02 -0.04 6.85 6.88 1xl6B1 GLY 226 H -0.46 0.11 0.12 -0.55 8.43 7.65 1xl6B1 GLY 226 HA2 -0.22 -0.01 0.30 -0.51 4.01 3.57 1xl6B1 GLY 226 HA3 -0.23 0.04 0.35 -0.51 4.01 3.65 1xl6B1 GLU 227 H 0.06 0.23 -0.21 -0.55 8.60 8.14 1xl6B1 GLU 227 HA 0.04 0.14 0.82 -0.75 4.29 4.54 1xl6B1 GLU 227 HB2 0.16 0.19 -0.08 -0.04 2.09 2.31 1xl6B1 GLU 227 HB3 0.15 -0.07 -0.10 -0.04 1.99 1.92 1xl6B1 GLU 227 HG2 0.06 0.23 -0.60 -0.04 2.34 2.00 1xl6B1 GLU 227 HG3 0.08 -0.06 -0.18 -0.04 2.34 2.14 1xl6B1 THR 228 H 0.02 0.12 0.16 -0.55 8.28 8.03 1xl6B1 THR 228 HA -0.32 0.29 0.91 -0.75 4.39 4.52 1xl6B1 THR 228 HB -0.34 -0.05 0.11 -0.04 4.32 3.99 1xl6B1 THR 228 HG23 -0.15 0.05 -0.18 -0.04 1.22 0.90 1xl6B1 ASP 229 H -1.06 0.23 0.15 -0.55 8.40 7.17 1xl6B1 ASP 229 HA 0.21 0.12 0.36 -0.75 4.63 4.56 1xl6B1 ASP 229 HB2 -0.65 0.08 0.16 -0.04 2.71 2.26 1xl6B1 ASP 229 HB3 -0.47 -0.05 0.15 -0.04 2.70 2.29 1xl6B1 GLU 230 H -0.19 0.04 -0.28 -0.55 8.60 7.62 1xl6B1 GLU 230 HA -0.04 0.12 0.42 -0.75 4.29 4.03 1xl6B1 GLU 230 HB2 -0.10 0.02 0.09 -0.04 2.09 2.05 1xl6B1 GLU 230 HB3 -0.08 -0.08 0.10 -0.04 1.99 1.88 1xl6B1 GLU 230 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.11 1xl6B1 GLU 230 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 1xl6B1 THR 231 H -0.04 0.01 -0.03 -0.55 8.28 7.66 1xl6B1 THR 231 HA -0.01 0.07 0.38 -0.75 4.39 4.08 1xl6B1 THR 231 HB 0.01 0.10 0.05 -0.04 4.32 4.44 1xl6B1 THR 231 HG23 -0.02 0.02 0.10 -0.04 1.22 1.28 1xl6B1 LEU 232 H 0.07 0.66 -0.24 -0.55 8.37 8.31 1xl6B1 LEU 232 HA 0.05 0.05 0.41 -0.75 4.35 4.10 1xl6B1 LEU 232 HB2 0.19 0.09 0.07 -0.04 1.64 1.95 1xl6B1 LEU 232 HB3 0.16 -0.02 -0.07 -0.04 1.64 1.68 1xl6B1 LEU 232 HG 0.25 -0.03 -0.20 -0.04 1.64 1.61 1xl6B1 LEU 232 HD13 0.45 -0.01 -0.18 -0.04 0.93 1.14 1xl6B1 LEU 232 HD23 0.13 0.00 -0.09 -0.04 0.89 0.89 1xl6B1 ARG 233 H 0.04 0.60 0.01 -0.55 8.46 8.56 1xl6B1 ARG 233 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 1xl6B1 ARG 233 HB2 0.01 0.09 0.23 -0.04 1.90 2.19 1xl6B1 ARG 233 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 1xl6B1 ARG 233 HG2 0.03 -0.09 0.07 -0.04 1.67 1.65 1xl6B1 ARG 233 HG3 0.05 0.19 0.15 -0.04 1.67 2.02 1xl6B1 ARG 233 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.08 1xl6B1 ARG 233 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1xl6B1 ASN 234 H 0.01 0.54 -0.14 -0.55 8.53 8.39 1xl6B1 ASN 234 HA 0.02 0.01 0.41 -0.75 4.76 4.45 1xl6B1 ASN 234 HB2 0.00 0.16 0.19 -0.04 2.88 3.19 1xl6B1 ASN 234 HB3 0.00 -0.04 0.04 -0.04 2.79 2.76 1xl6B1 ASN 234 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.87 1xl6B1 ASN 234 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 1xl6B1 SER 235 H 0.01 0.43 -0.11 -0.55 8.46 8.24 1xl6B1 SER 235 HA -0.00 0.08 0.54 -0.75 4.49 4.36 1xl6B1 SER 235 HB2 -0.06 -0.12 0.18 -0.04 3.95 3.91 1xl6B1 SER 235 HB3 -0.03 0.01 0.15 -0.04 3.93 4.01 1xl6B1 HIS 236 H 0.05 0.39 -0.82 -0.55 8.41 7.49 1xl6B1 HIS 236 HA -0.01 0.05 0.37 -0.75 4.63 4.28 1xl6B1 HIS 236 HB2 -0.03 0.04 -0.06 -0.04 3.26 3.17 1xl6B1 HIS 236 HB3 -0.05 0.04 0.22 -0.04 3.20 3.36 1xl6B1 HIS 236 HD2 -0.05 -0.06 0.11 -0.04 6.97 6.92 1xl6B1 HIS 236 HE1 -0.01 0.05 -0.12 -0.04 7.75 7.63 1xl6B1 SER 237 H -0.06 0.47 -0.04 -0.55 8.46 8.29 1xl6B1 SER 237 HA -0.19 0.20 0.45 -0.75 4.49 4.20 1xl6B1 SER 237 HB2 -0.01 -0.13 -0.02 -0.04 3.95 3.75 1xl6B1 SER 237 HB3 -0.27 -0.03 -0.07 -0.04 3.93 3.51 1xl6B1 GLU 238 H -0.36 0.44 0.40 -0.55 8.60 8.54 1xl6B1 GLU 238 HA -0.01 0.11 0.80 -0.75 4.29 4.44 1xl6B1 GLU 238 HB2 -0.16 0.10 0.14 -0.04 2.09 2.13 1xl6B1 GLU 238 HB3 -0.10 -0.04 0.03 -0.04 1.99 1.85 1xl6B1 GLU 238 HG2 -0.04 0.08 0.13 -0.04 2.34 2.47 1xl6B1 GLU 238 HG3 -0.18 0.11 -0.08 -0.04 2.34 2.15 1xl6B1 PHE 239 H 0.26 0.59 0.27 -0.55 8.34 8.91 1xl6B1 PHE 239 HA -0.02 0.36 1.11 -0.75 4.62 5.31 1xl6B1 PHE 239 HB2 0.15 -0.06 0.00 -0.04 3.15 3.20 1xl6B1 PHE 239 HB3 0.05 0.03 -0.12 -0.04 3.06 2.98 1xl6B1 PHE 239 HD2 -0.03 0.03 -0.31 -0.04 7.28 6.93 1xl6B1 PHE 239 HE2 -0.07 -0.02 -0.25 -0.04 7.38 7.01 1xl6B1 PHE 239 HZ -0.05 -0.03 -0.18 -0.04 7.32 7.02 1xl6B1 LEU 240 H 0.07 0.71 0.35 -0.55 8.37 8.95 1xl6B1 LEU 240 HA 0.02 0.21 0.99 -0.75 4.35 4.81 1xl6B1 LEU 240 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 1xl6B1 LEU 240 HB3 0.07 -0.06 0.14 -0.04 1.64 1.75 1xl6B1 LEU 240 HG 0.07 -0.01 -0.15 -0.04 1.64 1.50 1xl6B1 LEU 240 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 1xl6B1 LEU 240 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.88 1xl6B1 VAL 241 H -0.01 0.64 0.36 -0.55 8.24 8.68 1xl6B1 VAL 241 HA 0.13 0.42 1.22 -0.75 4.13 5.15 1xl6B1 VAL 241 HB 0.04 -0.02 0.09 -0.04 2.12 2.18 1xl6B1 VAL 241 HG13 0.25 -0.01 -0.27 -0.04 0.97 0.90 1xl6B1 VAL 241 HG23 0.24 -0.02 -0.24 -0.04 0.95 0.89 1xl6B1 LEU 242 H 0.17 0.48 0.33 -0.55 8.37 8.81 1xl6B1 LEU 242 HA 0.20 0.25 1.20 -0.75 4.35 5.25 1xl6B1 LEU 242 HB2 0.11 -0.03 0.01 -0.04 1.64 1.69 1xl6B1 LEU 242 HB3 0.16 -0.06 0.11 -0.04 1.64 1.81 1xl6B1 LEU 242 HG 0.18 0.09 -0.27 -0.04 1.64 1.60 1xl6B1 LEU 242 HD13 0.16 0.04 -0.01 -0.04 0.93 1.08 1xl6B1 LEU 242 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 1xl6B1 PHE 243 H 0.37 0.81 0.48 -0.55 8.34 9.44 1xl6B1 PHE 243 HA 0.07 0.35 1.08 -0.75 4.62 5.37 1xl6B1 PHE 243 HB2 0.05 -0.04 -0.13 -0.04 3.15 2.98 1xl6B1 PHE 243 HB3 0.17 0.04 0.08 -0.04 3.06 3.30 1xl6B1 PHE 243 HD2 -0.08 -0.05 -0.30 -0.04 7.28 6.81 1xl6B1 PHE 243 HE2 -0.19 -0.03 -0.28 -0.04 7.38 6.84 1xl6B1 PHE 243 HZ 0.05 -0.03 -0.24 -0.04 7.32 7.06 1xl6B1 THR 244 H -0.74 0.49 0.39 -0.55 8.28 7.88 1xl6B1 THR 244 HA -0.23 0.35 0.91 -0.75 4.39 4.67 1xl6B1 THR 244 HB -0.16 0.01 0.15 -0.04 4.32 4.28 1xl6B1 THR 244 HG23 0.21 -0.03 -0.16 -0.04 1.22 1.20 1xl6B1 GLY 245 H -0.20 0.50 0.38 -0.55 8.43 8.56 1xl6B1 GLY 245 HA2 -0.08 0.30 0.40 -0.51 4.01 4.12 1xl6B1 GLY 245 HA3 -0.09 -0.03 0.16 -0.51 4.01 3.54 1xl6B1 HIS 246 H 0.12 0.77 0.19 -0.55 8.41 8.94 1xl6B1 HIS 246 HA 0.06 0.15 0.79 -0.75 4.63 4.88 1xl6B1 HIS 246 HB2 0.02 -0.04 0.06 -0.04 3.26 3.27 1xl6B1 HIS 246 HB3 0.03 0.02 0.21 -0.04 3.20 3.41 1xl6B1 HIS 246 HD2 0.06 -0.07 -0.23 -0.04 6.97 6.68 1xl6B1 HIS 246 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.66 1xl6B1 HIS 247 H -0.02 0.53 0.26 -0.55 8.41 8.63 1xl6B1 HIS 247 HA 0.01 0.09 0.62 -0.75 4.63 4.59 1xl6B1 HIS 247 HB2 0.15 0.15 0.03 -0.04 3.26 3.55 1xl6B1 HIS 247 HB3 0.11 -0.23 -0.02 -0.04 3.20 3.01 1xl6B1 HIS 247 HD2 0.26 0.10 -0.03 -0.04 6.97 7.25 1xl6B1 HIS 247 HE1 -0.12 -0.07 -0.07 -0.04 7.75 7.45 1xl6B1 GLU 248 H 0.07 0.59 0.31 -0.55 8.60 9.02 1xl6B1 GLU 248 HA 0.03 0.15 0.68 -0.75 4.29 4.39 1xl6B1 GLU 248 HB2 0.01 0.10 0.24 -0.04 2.09 2.41 1xl6B1 GLU 248 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1xl6B1 GLU 248 HG2 0.07 0.01 0.04 -0.04 2.34 2.42 1xl6B1 GLU 248 HG3 0.07 0.04 -0.05 -0.04 2.34 2.37 1xl6B1 ALA 249 H 0.22 0.06 -0.01 -0.55 8.40 8.12 1xl6B1 ALA 249 HA -0.21 0.08 0.35 -0.75 4.34 3.81 1xl6B1 ALA 249 HB3 -0.91 -0.01 0.06 -0.04 1.41 0.51 1xl6B1 PHE 250 H -0.54 0.04 -0.14 -0.55 8.34 7.16 1xl6B1 PHE 250 HA -0.05 0.19 0.61 -0.75 4.62 4.61 1xl6B1 PHE 250 HB2 -0.06 -0.01 -0.09 -0.04 3.15 2.96 1xl6B1 PHE 250 HB3 -0.05 0.13 0.11 -0.04 3.06 3.20 1xl6B1 PHE 250 HD2 -0.15 0.05 -0.03 -0.04 7.28 7.11 1xl6B1 PHE 250 HE2 -0.35 0.06 -0.01 -0.04 7.38 7.04 1xl6B1 PHE 250 HZ -0.20 -0.02 -0.01 -0.04 7.32 7.05 1xl6B1 ALA 251 H -0.01 -0.00 -0.75 -0.55 8.40 7.09 1xl6B1 ALA 251 HA 0.02 0.07 0.31 -0.75 4.34 3.98 1xl6B1 ALA 251 HB3 0.10 0.05 0.04 -0.04 1.41 1.56 1xl6B1 GLN 252 H -0.05 0.14 -0.09 -0.55 8.47 7.92 1xl6B1 GLN 252 HA 0.14 0.10 0.60 -0.75 4.36 4.45 1xl6B1 GLN 252 HB2 0.09 -0.02 -0.12 -0.04 2.15 2.06 1xl6B1 GLN 252 HB3 0.08 -0.04 0.14 -0.04 2.02 2.16 1xl6B1 GLN 252 HG2 0.13 0.34 -0.63 -0.04 2.40 2.19 1xl6B1 GLN 252 HG3 0.15 0.01 -0.28 -0.04 2.39 2.22 1xl6B1 GLN 252 HE21 0.14 -0.05 0.05 -0.04 6.97 7.06 1xl6B1 GLN 252 HE22 0.14 0.06 0.03 -0.04 7.69 7.88 1xl6B1 ASN 253 H 0.11 0.14 0.15 -0.55 8.53 8.38 1xl6B1 ASN 253 HA 0.05 0.13 0.78 -0.75 4.76 4.97 1xl6B1 ASN 253 HB2 0.12 0.00 0.12 -0.04 2.88 3.08 1xl6B1 ASN 253 HB3 -0.03 0.02 0.01 -0.04 2.79 2.75 1xl6B1 ASN 253 HD21 0.10 -0.01 -0.03 -0.04 7.03 7.05 1xl6B1 ASN 253 HD22 0.12 0.01 0.01 -0.04 7.74 7.84 1xl6B1 VAL 254 H -0.13 0.43 0.39 -0.55 8.24 8.38 1xl6B1 VAL 254 HA 0.00 0.22 0.77 -0.75 4.13 4.37 1xl6B1 VAL 254 HB 0.17 0.03 -0.01 -0.04 2.12 2.27 1xl6B1 VAL 254 HG13 0.28 -0.02 -0.25 -0.04 0.97 0.95 1xl6B1 VAL 254 HG23 0.25 0.04 -0.33 -0.04 0.95 0.87 1xl6B1 HIS 255 H 0.15 0.29 0.18 -0.55 8.41 8.48 1xl6B1 HIS 255 HA 0.18 0.34 1.14 -0.75 4.63 5.54 1xl6B1 HIS 255 HB2 0.09 -0.00 0.04 -0.04 3.26 3.36 1xl6B1 HIS 255 HB3 0.11 0.00 0.08 -0.04 3.20 3.35 1xl6B1 HIS 255 HD2 0.06 0.09 -0.13 -0.04 6.97 6.94 1xl6B1 HIS 255 HE1 0.04 -0.03 -0.07 -0.04 7.75 7.66 1xl6B1 ALA 256 H 0.37 0.62 0.36 -0.55 8.40 9.21 1xl6B1 ALA 256 HA 0.27 0.07 0.67 -0.75 4.34 4.59 1xl6B1 ALA 256 HB3 0.34 0.00 -0.02 -0.04 1.41 1.69 1xl6B1 ARG 257 H 0.19 0.24 0.27 -0.55 8.46 8.60 1xl6B1 ARG 257 HA 0.09 0.38 1.08 -0.75 4.34 5.14 1xl6B1 ARG 257 HB2 0.00 -0.00 0.11 -0.04 1.90 1.97 1xl6B1 ARG 257 HB3 0.10 -0.07 -0.03 -0.04 1.80 1.76 1xl6B1 ARG 257 HG2 0.06 -0.11 0.05 -0.04 1.67 1.63 1xl6B1 ARG 257 HG3 -0.02 0.27 -0.13 -0.04 1.67 1.75 1xl6B1 ARG 257 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1xl6B1 ARG 257 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 1xl6B1 HIS 258 H -0.24 0.45 0.35 -0.55 8.41 8.42 1xl6B1 HIS 258 HA -0.39 0.15 0.67 -0.75 4.63 4.30 1xl6B1 HIS 258 HB2 -1.80 0.00 -0.28 -0.04 3.26 1.14 1xl6B1 HIS 258 HB3 -1.21 -0.07 -0.06 -0.04 3.20 1.82 1xl6B1 HIS 258 HD2 -1.58 -0.10 -0.31 -0.04 6.97 4.94 1xl6B1 HIS 258 HE1 -0.05 -0.11 0.01 -0.04 7.75 7.56 1xl6B1 ALA 259 H -0.85 0.73 0.37 -0.55 8.40 8.10 1xl6B1 ALA 259 HA -0.17 0.25 1.20 -0.75 4.34 4.86 1xl6B1 ALA 259 HB3 -0.15 0.05 -0.02 -0.04 1.41 1.25 1xl6B1 TYR 260 H 0.13 0.73 0.40 -0.55 8.29 8.99 1xl6B1 TYR 260 HA 0.03 0.19 1.01 -0.75 4.56 5.04 1xl6B1 TYR 260 HB2 0.10 -0.06 0.01 -0.04 3.06 3.07 1xl6B1 TYR 260 HB3 0.02 0.03 -0.02 -0.04 2.98 2.97 1xl6B1 TYR 260 HD2 0.09 -0.00 -0.12 -0.04 7.15 7.07 1xl6B1 TYR 260 HE2 0.08 0.04 -0.30 -0.04 6.85 6.63 1xl6B1 SER 261 H 0.18 0.14 0.16 -0.55 8.46 8.39 1xl6B1 SER 261 HA 0.07 0.26 0.85 -0.75 4.49 4.91 1xl6B1 SER 261 HB2 0.02 0.09 0.02 -0.04 3.95 4.04 1xl6B1 SER 261 HB3 0.06 -0.01 0.03 -0.04 3.93 3.97 1xl6B1 CYS 262 H 0.03 0.31 0.17 -0.55 8.50 8.46 1xl6B1 CYS 262 HA 0.19 0.08 0.37 -0.75 4.58 4.46 1xl6B1 CYS 262 HB2 0.03 0.02 0.16 -0.04 2.97 3.14 1xl6B1 CYS 262 HB3 0.11 -0.01 -0.03 -0.04 2.97 3.00 1xl6B1 ASP 263 H 0.06 0.12 -0.14 -0.55 8.40 7.89 1xl6B1 ASP 263 HA 0.09 0.16 0.57 -0.75 4.63 4.70 1xl6B1 ASP 263 HB2 0.05 0.03 0.18 -0.04 2.71 2.93 1xl6B1 ASP 263 HB3 0.05 0.01 0.09 -0.04 2.70 2.81 1xl6B1 GLU 264 H 0.06 0.44 -0.76 -0.55 8.60 7.79 1xl6B1 GLU 264 HA 0.05 0.20 0.84 -0.75 4.29 4.63 1xl6B1 GLU 264 HB2 0.16 0.02 0.13 -0.04 2.09 2.36 1xl6B1 GLU 264 HB3 0.17 0.15 0.28 -0.04 1.99 2.55 1xl6B1 GLU 264 HG2 0.08 0.10 -0.18 -0.04 2.34 2.30 1xl6B1 GLU 264 HG3 0.09 -0.17 -0.12 -0.04 2.34 2.09 1xl6B1 ILE 265 H 0.02 0.30 -0.18 -0.55 8.25 7.84 1xl6B1 ILE 265 HA -0.26 0.14 0.73 -0.75 4.18 4.03 1xl6B1 ILE 265 HB -0.06 0.11 0.16 -0.04 1.89 2.06 1xl6B1 ILE 265 HG12 -0.46 -0.01 -0.20 -0.04 1.49 0.79 1xl6B1 ILE 265 HG13 -0.14 0.09 -0.09 -0.04 1.21 1.03 1xl6B1 ILE 265 HG23 -0.78 -0.04 -0.34 -0.04 0.93 -0.27 1xl6B1 ILE 265 HD13 -0.46 -0.02 -0.13 -0.04 0.88 0.23 1xl6B1 ILE 266 H -0.21 0.72 0.20 -0.55 8.25 8.41 1xl6B1 ILE 266 HA 0.04 0.11 0.63 -0.75 4.18 4.21 1xl6B1 ILE 266 HB -0.21 -0.02 0.20 -0.04 1.89 1.81 1xl6B1 ILE 266 HG12 -0.10 0.08 -0.01 -0.04 1.49 1.42 1xl6B1 ILE 266 HG13 -0.06 -0.00 -0.05 -0.04 1.21 1.05 1xl6B1 ILE 266 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.60 1xl6B1 ILE 266 HD13 -0.00 -0.03 -0.30 -0.04 0.88 0.51 1xl6B1 TRP 267 H 0.44 0.23 0.17 -0.55 7.97 8.27 1xl6B1 TRP 267 HA -0.12 0.00 0.61 -0.75 4.62 4.37 1xl6B1 TRP 267 HB2 -0.06 -0.00 0.20 -0.04 3.23 3.33 1xl6B1 TRP 267 HB3 -0.07 0.03 0.09 -0.04 3.23 3.24 1xl6B1 TRP 267 HD1 -0.06 0.18 0.16 -0.04 7.22 7.45 1xl6B1 TRP 267 HE1 -0.04 0.09 0.05 -0.04 10.20 10.26 1xl6B1 TRP 267 HE3 -0.05 0.04 0.04 -0.04 7.59 7.57 1xl6B1 TRP 267 HZ2 -0.01 0.03 -0.21 -0.04 7.44 7.21 1xl6B1 TRP 267 HZ3 -0.03 0.08 0.05 -0.04 7.13 7.18 1xl6B1 TRP 267 HH2 -0.01 0.18 -0.20 -0.04 7.19 7.12 1xl6B1 GLY 268 H -0.07 0.61 0.39 -0.55 8.43 8.82 1xl6B1 GLY 268 HA2 -0.06 -0.04 0.46 -0.51 4.01 3.86 1xl6B1 GLY 268 HA3 0.00 0.09 0.74 -0.51 4.01 4.33 1xl6B1 GLY 269 H -0.21 0.26 -0.27 -0.55 8.43 7.66 1xl6B1 GLY 269 HA2 -0.21 0.34 0.36 -0.51 4.01 3.99 1xl6B1 GLY 269 HA3 -0.31 -0.02 0.22 -0.51 4.01 3.40 1xl6B1 HIS 270 H -0.19 0.30 0.13 -0.55 8.41 8.11 1xl6B1 HIS 270 HA -0.17 0.08 0.67 -0.75 4.63 4.45 1xl6B1 HIS 270 HB2 -0.06 -0.12 0.05 -0.04 3.26 3.09 1xl6B1 HIS 270 HB3 -0.04 0.05 0.01 -0.04 3.20 3.18 1xl6B1 HIS 270 HD2 -0.03 -0.04 -0.22 -0.04 6.97 6.63 1xl6B1 HIS 270 HE1 0.01 -0.08 0.00 -0.04 7.75 7.64 1xl6B1 PHE 271 H -0.14 0.08 0.03 -0.55 8.34 7.76 1xl6B1 PHE 271 HA -0.08 0.24 0.55 -0.75 4.62 4.57 1xl6B1 PHE 271 HB2 -0.10 -0.09 -0.00 -0.04 3.15 2.92 1xl6B1 PHE 271 HB3 -0.15 0.12 -0.01 -0.04 3.06 2.98 1xl6B1 PHE 271 HD2 -0.19 0.09 -0.08 -0.04 7.28 7.05 1xl6B1 PHE 271 HE2 -0.21 -0.02 -0.25 -0.04 7.38 6.86 1xl6B1 PHE 271 HZ -0.23 0.18 -0.12 -0.04 7.32 7.11 1xl6B1 VAL 272 H 0.09 0.47 0.20 -0.55 8.24 8.45 1xl6B1 VAL 272 HA 0.05 0.08 0.70 -0.75 4.13 4.21 1xl6B1 VAL 272 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 1xl6B1 VAL 272 HG13 0.03 0.08 -0.19 -0.04 0.97 0.85 1xl6B1 VAL 272 HG23 0.03 0.07 -0.21 -0.04 0.95 0.80 1xl6B1 ASP 273 H 0.05 0.11 0.06 -0.55 8.40 8.07 1xl6B1 ASP 273 HA 0.06 -0.01 0.33 -0.75 4.63 4.25 1xl6B1 ASP 273 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 1xl6B1 ASP 273 HB3 0.05 0.01 0.05 -0.04 2.70 2.78 1xl6B1 VAL 274 H -0.08 0.09 0.16 -0.55 8.24 7.85 1xl6B1 VAL 274 HA -0.05 0.24 0.81 -0.75 4.13 4.38 1xl6B1 VAL 274 HB -0.22 -0.11 -0.02 -0.04 2.12 1.73 1xl6B1 VAL 274 HG13 0.02 0.06 -0.11 -0.04 0.97 0.90 1xl6B1 VAL 274 HG23 -0.39 0.00 -0.02 -0.04 0.95 0.50 1xl6B1 PHE 275 H -0.00 0.04 -0.05 -0.55 8.34 7.78 1xl6B1 PHE 275 HA 0.01 0.22 0.71 -0.75 4.62 4.80 1xl6B1 PHE 275 HB2 0.02 -0.04 0.19 -0.04 3.15 3.28 1xl6B1 PHE 275 HB3 0.01 0.06 0.14 -0.04 3.06 3.23 1xl6B1 PHE 275 HD2 0.01 0.07 0.00 -0.04 7.28 7.33 1xl6B1 PHE 275 HE2 0.01 0.02 -0.02 -0.04 7.38 7.36 1xl6B1 PHE 275 HZ 0.01 -0.08 0.08 -0.04 7.32 7.29 1xl6B1 THR 276 H 0.04 0.45 -0.23 -0.55 8.28 7.99 1xl6B1 THR 276 HA 0.06 0.08 0.47 -0.75 4.39 4.25 1xl6B1 THR 276 HB 0.03 0.02 -0.06 -0.04 4.32 4.27 1xl6B1 THR 276 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 1xl6B1 THR 277 H 0.07 0.29 0.13 -0.55 8.28 8.21 1xl6B1 THR 277 HA 0.04 -0.15 0.66 -0.75 4.39 4.19 1xl6B1 THR 277 HB 0.03 0.02 0.22 -0.04 4.32 4.56 1xl6B1 THR 277 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1xl6B1 LEU 278 H 0.02 0.24 0.16 -0.55 8.37 8.25 1xl6B1 LEU 278 HA 0.02 0.21 0.85 -0.75 4.35 4.68 1xl6B1 LEU 278 HB2 0.01 -0.02 0.16 -0.04 1.64 1.76 1xl6B1 LEU 278 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1xl6B1 LEU 278 HG 0.02 0.04 -0.22 -0.04 1.64 1.44 1xl6B1 LEU 278 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1xl6B1 LEU 278 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1xl6B1 PRO 279 HA 0.01 -0.14 0.51 -0.51 4.44 4.30 1xl6B1 PRO 279 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1xl6B1 PRO 279 HB3 0.00 -0.01 0.00 -0.04 2.02 1.98 1xl6B1 PRO 279 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 1xl6B1 PRO 279 HG3 0.01 -0.02 -0.15 -0.04 2.03 1.83 1xl6B1 PRO 279 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1xl6B1 PRO 279 HD3 0.02 0.42 -0.52 -0.04 3.65 3.53 1xl6B1 ASP 280 H 0.00 -0.85 0.35 -0.55 8.40 7.35 1xl6B1 ASP 280 HA 0.00 0.03 0.30 -0.75 4.63 4.21 1xl6B1 ASP 280 HB2 0.00 -0.04 0.17 -0.04 2.71 2.80 1xl6B1 ASP 280 HB3 0.00 0.29 0.35 -0.04 2.70 3.30 1xl6B1 GLY 281 H 0.00 -0.62 0.29 -0.55 8.43 7.56 1xl6B1 GLY 281 HA2 0.00 0.10 0.47 -0.51 4.01 4.07 1xl6B1 GLY 281 HA3 0.00 0.12 0.39 -0.51 4.01 4.01 1xl6B1 ARG 282 H 0.01 0.32 0.25 -0.55 8.46 8.49 1xl6B1 ARG 282 HA 0.00 0.02 0.35 -0.75 4.34 3.96 1xl6B1 ARG 282 HB2 0.00 0.05 0.09 -0.04 1.90 2.00 1xl6B1 ARG 282 HB3 -0.00 0.19 0.31 -0.04 1.80 2.25 1xl6B1 ARG 282 HG2 0.00 -0.21 -0.83 -0.04 1.67 0.59 1xl6B1 ARG 282 HG3 0.00 0.01 -0.29 -0.04 1.67 1.36 1xl6B1 ARG 282 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 1xl6B1 ARG 282 HD3 -0.00 0.06 -0.06 -0.04 3.22 3.17 1xl6B1 ARG 283 H 0.01 0.17 0.13 -0.55 8.46 8.21 1xl6B1 ARG 283 HA 0.02 0.02 0.61 -0.75 4.34 4.23 1xl6B1 ARG 283 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1xl6B1 ARG 283 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1xl6B1 ARG 283 HG2 0.04 0.08 -0.20 -0.04 1.67 1.55 1xl6B1 ARG 283 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 1xl6B1 ARG 283 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.10 1xl6B1 ARG 283 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.15 1xl6B1 ALA 284 H 0.05 0.15 0.05 -0.55 8.40 8.11 1xl6B1 ALA 284 HA 0.05 0.24 0.93 -0.75 4.34 4.81 1xl6B1 ALA 284 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1xl6B1 LEU 285 H 0.03 0.29 0.16 -0.55 8.37 8.30 1xl6B1 LEU 285 HA -0.02 0.17 0.84 -0.75 4.35 4.58 1xl6B1 LEU 285 HB2 0.12 0.02 -0.12 -0.04 1.64 1.61 1xl6B1 LEU 285 HB3 -0.01 0.03 0.06 -0.04 1.64 1.67 1xl6B1 LEU 285 HG -0.16 -0.03 -0.33 -0.04 1.64 1.09 1xl6B1 LEU 285 HD13 -0.76 0.02 -0.21 -0.04 0.93 -0.06 1xl6B1 LEU 285 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.68 1xl6B1 ASP 286 H -0.08 0.70 0.26 -0.55 8.40 8.73 1xl6B1 ASP 286 HA -0.03 0.17 1.02 -0.75 4.63 5.04 1xl6B1 ASP 286 HB2 -0.00 0.08 -0.01 -0.04 2.71 2.73 1xl6B1 ASP 286 HB3 -0.01 0.06 0.25 -0.04 2.70 2.96 1xl6B1 LEU 287 H -0.05 0.30 0.10 -0.55 8.37 8.17 1xl6B1 LEU 287 HA -0.01 0.14 0.63 -0.75 4.35 4.36 1xl6B1 LEU 287 HB2 -0.09 0.05 0.03 -0.04 1.64 1.60 1xl6B1 LEU 287 HB3 -0.18 0.02 0.11 -0.04 1.64 1.55 1xl6B1 LEU 287 HG -0.13 0.02 -0.09 -0.04 1.64 1.41 1xl6B1 LEU 287 HD13 -0.25 0.04 -0.10 -0.04 0.93 0.58 1xl6B1 LEU 287 HD23 -0.22 -0.00 -0.22 -0.04 0.89 0.41 1xl6B1 GLY 288 H 0.01 0.06 -0.37 -0.55 8.43 7.59 1xl6B1 GLY 288 HA2 0.06 0.15 0.50 -0.51 4.01 4.21 1xl6B1 GLY 288 HA3 0.03 0.06 0.26 -0.51 4.01 3.86 1xl6B1 LYS 289 H 0.04 0.21 -0.30 -0.55 8.42 7.81 1xl6B1 LYS 289 HA 0.06 0.16 0.66 -0.75 4.32 4.45 1xl6B1 LYS 289 HB2 0.02 0.08 0.05 -0.04 1.87 1.99 1xl6B1 LYS 289 HB3 0.03 0.06 -0.00 -0.04 1.79 1.83 1xl6B1 LYS 289 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 1xl6B1 LYS 289 HG3 0.03 -0.05 -0.14 -0.04 1.46 1.26 1xl6B1 LYS 289 HD2 0.02 0.14 -0.03 -0.04 1.69 1.78 1xl6B1 LYS 289 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1xl6B1 LYS 289 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 1xl6B1 LYS 289 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1xl6B1 PHE 290 H 0.15 0.18 -0.55 -0.55 8.34 7.56 1xl6B1 PHE 290 HA -0.13 0.06 0.28 -0.75 4.62 4.07 1xl6B1 PHE 290 HB2 -0.16 -0.03 0.12 -0.04 3.15 3.04 1xl6B1 PHE 290 HB3 -0.34 0.05 -0.01 -0.04 3.06 2.72 1xl6B1 PHE 290 HD2 -0.54 -0.01 -0.17 -0.04 7.28 6.52 1xl6B1 PHE 290 HE2 -0.21 -0.02 -0.48 -0.04 7.38 6.63 1xl6B1 PHE 290 HZ -0.23 -0.02 -0.69 -0.04 7.32 6.34 1xl6B1 HIS 291 H 0.17 0.15 -0.30 -0.55 8.41 7.89 1xl6B1 HIS 291 HA -0.00 0.16 0.82 -0.75 4.63 4.85 1xl6B1 HIS 291 HB2 0.08 0.05 0.01 -0.04 3.26 3.36 1xl6B1 HIS 291 HB3 0.08 -0.02 0.18 -0.04 3.20 3.40 1xl6B1 HIS 291 HD2 0.14 0.05 -0.02 -0.04 6.97 7.10 1xl6B1 HIS 291 HE1 0.20 0.26 0.02 -0.04 7.75 8.19 1xl6B1 GLU 292 H 0.07 0.49 -0.39 -0.55 8.60 8.22 1xl6B1 GLU 292 HA 0.07 0.04 0.55 -0.75 4.29 4.19 1xl6B1 GLU 292 HB2 0.05 0.34 0.21 -0.04 2.09 2.65 1xl6B1 GLU 292 HB3 0.04 -0.06 -0.07 -0.04 1.99 1.86 1xl6B1 GLU 292 HG2 0.05 0.00 0.00 -0.04 2.34 2.35 1xl6B1 GLU 292 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.32 1xl6B1 ILE 293 H 0.01 0.19 0.16 -0.55 8.25 8.07 1xl6B1 ILE 293 HA -0.09 0.27 0.96 -0.75 4.18 4.57 1xl6B1 ILE 293 HB -0.08 -0.01 0.03 -0.04 1.89 1.79 1xl6B1 ILE 293 HG12 -0.55 -0.01 -0.32 -0.04 1.49 0.56 1xl6B1 ILE 293 HG13 -0.05 0.06 -0.64 -0.04 1.21 0.54 1xl6B1 ILE 293 HG23 -0.22 -0.04 -0.26 -0.04 0.93 0.37 1xl6B1 ILE 293 HD13 -0.22 -0.01 -0.19 -0.04 0.88 0.42 1xl6B1 ALA 294 H -0.01 0.73 0.23 -0.55 8.40 8.80 1xl6B1 ALA 294 HA 0.03 0.06 0.60 -0.75 4.34 4.27 1xl6B1 ALA 294 HB3 0.06 -0.00 0.04 -0.04 1.41 1.46 1xl6B1 GLN 295 H 0.04 0.25 0.20 -0.55 8.47 8.41 1xl6B1 GLN 295 HA 0.01 0.20 0.55 -0.75 4.36 4.38 1xl6B1 GLN 295 HB2 -0.09 -0.01 -0.13 -0.04 2.15 1.88 1xl6B1 GLN 295 HB3 -0.34 0.02 -0.19 -0.04 2.02 1.47 1xl6B1 GLN 295 HG2 -0.08 0.03 -0.12 -0.04 2.40 2.20 1xl6B1 GLN 295 HG3 -0.08 0.06 -0.34 -0.04 2.39 2.00 1xl6B1 GLN 295 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1xl6B1 GLN 295 HE22 -0.04 0.11 -0.04 -0.04 7.69 7.69 1xl6B1 HIS 296 H 0.03 0.25 0.10 -0.55 8.41 8.24 1xl6B1 HIS 296 HA -0.08 0.11 0.83 -0.75 4.63 4.73 1xl6B1 HIS 296 HB2 -0.05 0.01 0.03 -0.04 3.26 3.22 1xl6B1 HIS 296 HB3 -0.06 0.00 0.15 -0.04 3.20 3.25 1xl6B1 HIS 296 HD2 -0.06 -0.02 0.00 -0.04 6.97 6.86 1xl6B1 HIS 296 HE1 -0.38 -0.07 -0.11 -0.04 7.75 7.15 1xl6B1 HIS 297 H -0.25 0.16 0.14 -0.55 8.41 7.92 1xl6B1 HIS 297 HA -0.08 0.14 0.75 -0.75 4.63 4.69 1xl6B1 HIS 297 HB2 -0.26 -0.01 0.05 -0.04 3.26 3.01 1xl6B1 HIS 297 HB3 -0.17 0.02 -0.01 -0.04 3.20 3.00 1xl6B1 HIS 297 HD2 -0.11 0.06 -0.02 -0.04 6.97 6.85 1xl6B1 HIS 297 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 1xl6B1 HIS 298 H 0.09 0.16 0.12 -0.55 8.41 8.24 1xl6B1 HIS 298 HA 0.04 0.16 1.08 -0.75 4.63 5.17 1xl6B1 HIS 298 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 1xl6B1 HIS 298 HB3 0.15 0.06 -0.05 -0.04 3.20 3.32 1xl6B1 HIS 298 HD2 0.24 -0.00 -0.04 -0.04 6.97 7.13 1xl6B1 HIS 298 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 1xl6B1 HIS 299 H 0.10 0.14 0.15 -0.55 8.41 8.25 1xl6B1 HIS 299 HA -0.08 -0.05 0.36 -0.75 4.63 4.11 1xl6B1 HIS 299 HB2 0.01 0.01 0.14 -0.04 3.26 3.38 1xl6B1 HIS 299 HB3 0.00 0.06 0.09 -0.04 3.20 3.31 1xl6B1 HIS 299 HD2 0.02 0.01 0.05 -0.04 6.97 7.01 1xl6B1 HIS 299 HE1 0.13 0.01 0.06 -0.04 7.75 7.91 1xl6B1 HIS 300 H -0.04 0.01 0.17 -0.55 8.41 8.01 1xl6B1 HIS 300 HA -0.23 0.10 0.51 -0.75 4.63 4.25 1xl6B1 HIS 300 HB2 -0.05 -0.01 0.12 -0.04 3.26 3.28 1xl6B1 HIS 300 HB3 -0.04 -0.06 0.09 -0.04 3.20 3.13 1xl6B1 HIS 300 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 1xl6B1 HIS 300 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1xl6B1 HIS 301 H 0.04 0.06 0.07 -0.55 8.41 8.04 1xl6B1 HIS 301 HA 0.07 0.26 0.70 -0.75 4.63 4.91 1xl6B1 HIS 301 HB2 0.05 -0.01 0.06 -0.04 3.26 3.32 1xl6B1 HIS 301 HB3 0.04 0.01 0.05 -0.04 3.20 3.26 1xl6B1 HIS 301 HD2 0.06 -0.04 -0.04 -0.04 6.97 6.91 1xl6B1 HIS 301 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.63