============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TRP 11 1.040 42.443 -33.671 193.838 -99.200 -91.000 TRP6 11 1.020 44.259 -32.356 194.586 -99.200 -91.000 HIS 15 0.900 33.014 -43.565 189.051 -99.200 -91.000 TYR 16 0.840 41.545 -46.683 193.246 -99.200 -91.000 HIS 17 0.900 37.754 -45.275 197.020 -99.200 -91.000 TRP 24 1.040 37.725 -60.848 189.900 -99.200 -91.000 TRP6 24 1.020 39.589 -59.640 189.085 -99.200 -91.000 PHE 27 1.000 38.699 -54.672 186.896 -99.200 -91.000 TYR 35 0.840 39.696 -52.494 173.605 -99.200 -91.000 PHE 42 1.000 42.733 -41.803 170.588 -99.200 -91.000 TYR 46 0.840 42.862 -41.979 163.966 -99.200 -91.000 PHE 61 1.000 32.474 -45.527 165.012 -99.200 -91.000 PHE 65 1.000 35.677 -49.774 167.538 -99.200 -91.000 PHE 66 1.000 36.362 -53.279 163.205 -99.200 -91.000 PHE 67 1.000 44.750 -46.163 161.664 -99.200 -91.000 TYR 77 0.840 46.070 -57.119 161.798 -99.200 -91.000 TYR 110 0.840 50.005 -57.315 192.770 -99.200 -91.000 PHE 113 1.000 44.641 -61.322 190.413 -99.200 -91.000 PHE 122 1.000 33.473 -62.375 212.625 -99.200 -91.000 PHE 131 1.000 36.230 -72.280 230.070 -99.200 -91.000 HIS 155 0.900 41.931 -56.130 220.407 -99.200 -91.000 PHE 170 1.000 31.262 -40.737 228.001 -99.200 -91.000 PHE 173 1.000 33.890 -46.954 221.164 -99.200 -91.000 HIS 174 0.900 33.810 -50.090 229.429 -99.200 -91.000 PHE 186 1.000 40.806 -68.806 213.244 -99.200 -91.000 TRP 190 1.040 40.238 -68.135 219.388 -99.200 -91.000 TRP6 190 1.020 41.568 -66.401 218.478 -99.200 -91.000 HIS 194 0.900 34.734 -60.071 229.542 -99.200 -91.000 HIS 198 0.900 33.984 -59.827 242.433 -99.200 -91.000 HIS 199 0.900 39.651 -56.922 238.652 -99.200 -91.000 TYR 203 0.840 30.640 -58.858 239.328 -99.200 -91.000 HIS 214 0.900 19.904 -47.141 223.851 -99.200 -91.000 PHE 217 1.000 28.472 -57.150 224.577 -99.200 -91.000 PHE 221 1.000 40.785 -63.414 212.572 -99.200 -91.000 HIS 224 0.900 50.992 -63.100 206.376 -99.200 -91.000 HIS 225 0.900 43.808 -66.815 204.720 -99.200 -91.000 PHE 228 1.000 43.488 -64.576 200.401 -99.200 -91.000 HIS 233 0.900 42.822 -55.653 208.368 -99.200 -91.000 HIS 236 0.900 28.478 -60.691 213.584 -99.200 -91.000 TYR 238 0.840 28.132 -61.487 217.724 -99.200 -91.000 TRP 245 1.040 21.559 -62.982 228.739 -99.200 -91.000 TRP6 245 1.020 22.812 -61.926 230.450 -99.200 -91.000 HIS 248 0.900 25.663 -74.285 228.590 -99.200 -91.000 PHE 249 1.000 28.784 -70.344 220.743 -99.200 -91.000 PHE 253 1.000 37.424 -78.367 217.224 -99.200 -91.000 PHE 268 1.000 31.353 -71.134 213.914 -99.200 -91.000 HIS 269 0.900 26.375 -69.629 212.408 -99.200 -91.000 HIS 274 0.900 16.856 -76.757 232.095 -99.200 -91.000 HIS 275 0.900 14.152 -75.575 225.710 -99.200 -91.000 HIS 276 0.900 13.802 -73.243 232.785 -99.200 -91.000 HIS 277 0.900 9.578 -80.848 233.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xl4B1 ILE 23 HA -0.01 -0.10 0.21 -0.75 4.18 3.52 1xl4B1 ILE 23 HB -0.01 -0.02 -0.01 -0.04 1.89 1.80 1xl4B1 ILE 23 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 1xl4B1 ILE 23 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 1xl4B1 ILE 23 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 1xl4B1 ILE 23 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1xl4B1 THR 24 H -0.01 0.05 0.09 -0.55 8.28 7.86 1xl4B1 THR 24 HA -0.01 0.09 0.56 -0.75 4.39 4.27 1xl4B1 THR 24 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 1xl4B1 THR 24 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.16 1xl4B1 ARG 25 H -0.01 0.13 0.22 -0.55 8.46 8.25 1xl4B1 ARG 25 HA -0.01 0.20 0.81 -0.75 4.34 4.59 1xl4B1 ARG 25 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 1xl4B1 ARG 25 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.65 1xl4B1 ARG 25 HG2 -0.02 0.04 -0.08 -0.04 1.67 1.57 1xl4B1 ARG 25 HG3 -0.02 0.13 -0.08 -0.04 1.67 1.66 1xl4B1 ARG 25 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1xl4B1 ARG 25 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1xl4B1 LEU 26 H -0.01 0.22 0.04 -0.55 8.37 8.07 1xl4B1 LEU 26 HA -0.01 0.15 0.96 -0.75 4.35 4.70 1xl4B1 LEU 26 HB2 -0.01 0.02 0.18 -0.04 1.64 1.79 1xl4B1 LEU 26 HB3 -0.01 0.02 0.05 -0.04 1.64 1.67 1xl4B1 LEU 26 HG -0.01 0.01 -0.31 -0.04 1.64 1.29 1xl4B1 LEU 26 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1xl4B1 LEU 26 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.75 1xl4B1 GLY 27 H -0.01 0.06 -0.10 -0.55 8.43 7.83 1xl4B1 GLY 27 HA2 -0.02 0.12 0.48 -0.51 4.01 4.08 1xl4B1 GLY 27 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 1xl4B1 LEU 28 H -0.02 0.15 -0.11 -0.55 8.37 7.84 1xl4B1 LEU 28 HA -0.02 0.10 0.52 -0.75 4.35 4.20 1xl4B1 LEU 28 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.56 1xl4B1 LEU 28 HB3 -0.04 0.09 0.16 -0.04 1.64 1.81 1xl4B1 LEU 28 HG -0.03 0.07 -0.36 -0.04 1.64 1.28 1xl4B1 LEU 28 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.81 1xl4B1 LEU 28 HD23 -0.02 0.00 0.16 -0.04 0.89 0.99 1xl4B1 GLU 29 H -0.01 0.11 0.04 -0.55 8.60 8.19 1xl4B1 GLU 29 HA -0.01 0.08 0.38 -0.75 4.29 3.98 1xl4B1 GLU 29 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 1xl4B1 GLU 29 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 1xl4B1 GLU 29 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 1xl4B1 GLU 29 HG3 -0.01 -0.00 0.16 -0.04 2.34 2.44 1xl4B1 LYS 30 H 0.00 0.11 -0.23 -0.55 8.42 7.74 1xl4B1 LYS 30 HA 0.02 0.18 1.00 -0.75 4.32 4.77 1xl4B1 LYS 30 HB2 0.01 0.02 -0.20 -0.04 1.87 1.66 1xl4B1 LYS 30 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 1xl4B1 LYS 30 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 1xl4B1 LYS 30 HG3 0.04 0.02 -0.23 -0.04 1.46 1.25 1xl4B1 LYS 30 HD2 0.04 -0.05 0.16 -0.04 1.69 1.79 1xl4B1 LYS 30 HD3 0.02 0.04 0.04 -0.04 1.68 1.73 1xl4B1 LYS 30 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1xl4B1 LYS 30 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 1xl4B1 ARG 31 H 0.05 0.09 0.12 -0.55 8.46 8.18 1xl4B1 ARG 31 HA 0.09 0.13 0.37 -0.75 4.34 4.18 1xl4B1 ARG 31 HB2 0.07 0.09 -0.20 -0.04 1.90 1.81 1xl4B1 ARG 31 HB3 0.10 -0.07 0.09 -0.04 1.80 1.87 1xl4B1 ARG 31 HG2 0.12 0.12 0.07 -0.04 1.67 1.94 1xl4B1 ARG 31 HG3 0.07 -0.07 -0.06 -0.04 1.67 1.56 1xl4B1 ARG 31 HD2 0.10 -0.03 -0.02 -0.04 3.22 3.22 1xl4B1 ARG 31 HD3 0.07 0.03 -0.07 -0.04 3.22 3.20 1xl4B1 GLY 32 H 0.11 0.14 -0.02 -0.55 8.43 8.11 1xl4B1 GLY 32 HA2 0.04 0.12 0.37 -0.51 4.01 4.02 1xl4B1 GLY 32 HA3 -0.02 0.07 0.40 -0.51 4.01 3.94 1xl4B1 TRP 33 H 0.06 0.25 0.12 -0.55 7.97 7.86 1xl4B1 TRP 33 HA -0.01 0.13 0.88 -0.75 4.62 4.87 1xl4B1 TRP 33 HB2 0.00 0.05 0.09 -0.04 3.23 3.33 1xl4B1 TRP 33 HB3 -0.01 0.03 0.03 -0.04 3.23 3.23 1xl4B1 TRP 33 HD1 0.00 0.04 -0.53 -0.04 7.22 6.69 1xl4B1 TRP 33 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 1xl4B1 TRP 33 HE3 -0.00 0.01 -0.01 -0.04 7.59 7.55 1xl4B1 TRP 33 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1xl4B1 TRP 33 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 1xl4B1 TRP 33 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 1xl4B1 LEU 34 H 0.09 0.18 0.16 -0.55 8.37 8.26 1xl4B1 LEU 34 HA -0.08 0.01 0.33 -0.75 4.35 3.86 1xl4B1 LEU 34 HB2 0.02 -0.03 -0.03 -0.04 1.64 1.56 1xl4B1 LEU 34 HB3 0.09 0.24 -0.05 -0.04 1.64 1.88 1xl4B1 LEU 34 HG -0.04 0.02 0.19 -0.04 1.64 1.77 1xl4B1 LEU 34 HD13 -0.35 -0.01 0.05 -0.04 0.93 0.58 1xl4B1 LEU 34 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1xl4B1 ASP 35 H 0.11 0.01 -0.81 -0.55 8.40 7.17 1xl4B1 ASP 35 HA 0.05 0.22 0.77 -0.75 4.63 4.92 1xl4B1 ASP 35 HB2 0.13 -0.18 -0.27 -0.04 2.71 2.36 1xl4B1 ASP 35 HB3 0.18 -0.03 0.11 -0.04 2.70 2.93 1xl4B1 ASP 36 H 0.02 0.05 -0.11 -0.55 8.40 7.81 1xl4B1 ASP 36 HA 0.11 0.16 0.45 -0.75 4.63 4.59 1xl4B1 ASP 36 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1xl4B1 ASP 36 HB3 -0.12 -0.02 0.03 -0.04 2.70 2.55 1xl4B1 HIS 37 H -0.06 0.21 0.07 -0.55 8.41 8.08 1xl4B1 HIS 37 HA 0.05 0.21 0.61 -0.75 4.63 4.74 1xl4B1 HIS 37 HB2 0.03 -0.03 0.23 -0.04 3.26 3.45 1xl4B1 HIS 37 HB3 0.04 0.09 0.12 -0.04 3.20 3.41 1xl4B1 HIS 37 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1xl4B1 HIS 37 HE1 0.02 0.04 0.02 -0.04 7.75 7.79 1xl4B1 TYR 38 H -0.02 0.29 -1.42 -0.55 8.29 6.59 1xl4B1 TYR 38 HA -0.13 0.07 0.30 -0.75 4.56 4.05 1xl4B1 TYR 38 HB2 -0.15 -0.04 -0.06 -0.04 3.06 2.77 1xl4B1 TYR 38 HB3 -0.31 0.05 -0.13 -0.04 2.98 2.55 1xl4B1 TYR 38 HD2 -0.20 0.05 -0.03 -0.04 7.15 6.93 1xl4B1 TYR 38 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 1xl4B1 HIS 39 H -0.40 0.21 -0.28 -0.55 8.41 7.40 1xl4B1 HIS 39 HA -0.43 0.16 0.38 -0.75 4.63 3.99 1xl4B1 HIS 39 HB2 -0.06 -0.02 -0.03 -0.04 3.26 3.12 1xl4B1 HIS 39 HB3 -0.13 0.07 0.03 -0.04 3.20 3.13 1xl4B1 HIS 39 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 1xl4B1 HIS 39 HE1 0.09 0.06 0.01 -0.04 7.75 7.87 1xl4B1 ASP 40 H 0.04 0.19 -0.45 -0.55 8.40 7.62 1xl4B1 ASP 40 HA -0.00 0.04 0.46 -0.75 4.63 4.38 1xl4B1 ASP 40 HB2 0.10 -0.08 0.13 -0.04 2.71 2.83 1xl4B1 ASP 40 HB3 0.12 0.21 0.12 -0.04 2.70 3.11 1xl4B1 LEU 41 H -0.03 0.23 -0.28 -0.55 8.37 7.75 1xl4B1 LEU 41 HA 0.09 0.03 0.40 -0.75 4.35 4.12 1xl4B1 LEU 41 HB2 0.07 0.15 0.09 -0.04 1.64 1.91 1xl4B1 LEU 41 HB3 0.21 0.01 0.03 -0.04 1.64 1.85 1xl4B1 LEU 41 HG 0.05 -0.02 -0.04 -0.04 1.64 1.59 1xl4B1 LEU 41 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.91 1xl4B1 LEU 41 HD23 0.12 0.00 -0.03 -0.04 0.89 0.94 1xl4B1 LEU 42 H -0.20 0.12 -0.65 -0.55 8.37 7.09 1xl4B1 LEU 42 HA -0.33 0.12 0.64 -0.75 4.35 4.02 1xl4B1 LEU 42 HB2 -0.25 0.10 0.14 -0.04 1.64 1.58 1xl4B1 LEU 42 HB3 -0.23 0.02 0.00 -0.04 1.64 1.39 1xl4B1 LEU 42 HG -0.57 0.07 -0.05 -0.04 1.64 1.06 1xl4B1 LEU 42 HD13 -0.75 -0.05 -0.07 -0.04 0.93 0.01 1xl4B1 LEU 42 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 1xl4B1 THR 43 H -0.15 0.16 -0.05 -0.55 8.28 7.69 1xl4B1 THR 43 HA -0.18 0.20 0.78 -0.75 4.39 4.45 1xl4B1 THR 43 HB -0.08 -0.10 0.06 -0.04 4.32 4.17 1xl4B1 THR 43 HG23 -0.08 -0.02 -0.01 -0.04 1.22 1.08 1xl4B1 VAL 44 H -0.10 0.40 0.14 -0.55 8.24 8.13 1xl4B1 VAL 44 HA -0.06 -0.08 0.34 -0.75 4.13 3.57 1xl4B1 VAL 44 HB -0.02 0.04 0.15 -0.04 2.12 2.25 1xl4B1 VAL 44 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1xl4B1 VAL 44 HG23 0.01 -0.03 0.04 -0.04 0.95 0.92 1xl4B1 SER 45 H -0.03 -0.01 0.16 -0.55 8.46 8.04 1xl4B1 SER 45 HA -0.11 0.24 0.55 -0.75 4.49 4.41 1xl4B1 SER 45 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 1xl4B1 SER 45 HB3 0.01 0.10 0.15 -0.04 3.93 4.16 1xl4B1 TRP 46 H 0.11 0.20 0.19 -0.55 7.97 7.92 1xl4B1 TRP 46 HA 0.10 0.14 0.37 -0.75 4.62 4.47 1xl4B1 TRP 46 HB2 0.03 -0.01 0.18 -0.04 3.23 3.39 1xl4B1 TRP 46 HB3 0.06 -0.01 0.01 -0.04 3.23 3.24 1xl4B1 TRP 46 HD1 -0.00 -0.04 0.09 -0.04 7.22 7.23 1xl4B1 TRP 46 HE1 -0.03 0.07 0.01 -0.04 10.20 10.21 1xl4B1 TRP 46 HE3 0.15 -0.12 0.02 -0.04 7.59 7.60 1xl4B1 TRP 46 HZ2 -0.45 0.09 -0.11 -0.04 7.44 6.93 1xl4B1 TRP 46 HZ3 -0.11 -0.04 -0.01 -0.04 7.13 6.93 1xl4B1 TRP 46 HH2 -0.85 0.10 0.04 -0.04 7.19 6.44 1xl4B1 PRO 47 HA 0.16 0.08 0.42 -0.51 4.44 4.59 1xl4B1 PRO 47 HB2 0.09 -0.00 0.03 -0.04 2.28 2.36 1xl4B1 PRO 47 HB3 0.09 0.06 0.06 -0.04 2.02 2.19 1xl4B1 PRO 47 HG2 0.11 0.08 0.06 -0.04 2.03 2.23 1xl4B1 PRO 47 HG3 0.14 0.08 0.06 -0.04 2.03 2.27 1xl4B1 PRO 47 HD2 0.16 0.03 -0.03 -0.04 3.68 3.80 1xl4B1 PRO 47 HD3 0.31 0.13 0.16 -0.04 3.65 4.20 1xl4B1 VAL 48 H 0.10 0.16 -0.30 -0.55 8.24 7.65 1xl4B1 VAL 48 HA 0.06 0.04 0.44 -0.75 4.13 3.91 1xl4B1 VAL 48 HB 0.05 0.14 0.06 -0.04 2.12 2.32 1xl4B1 VAL 48 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 1xl4B1 VAL 48 HG23 0.04 -0.01 0.04 -0.04 0.95 0.97 1xl4B1 PHE 49 H 0.19 0.63 -0.19 -0.55 8.34 8.42 1xl4B1 PHE 49 HA -0.04 -0.00 0.40 -0.75 4.62 4.22 1xl4B1 PHE 49 HB2 -0.25 0.14 -0.10 -0.04 3.15 2.89 1xl4B1 PHE 49 HB3 -0.03 0.07 0.17 -0.04 3.06 3.23 1xl4B1 PHE 49 HD2 0.07 -0.03 -0.02 -0.04 7.28 7.26 1xl4B1 PHE 49 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.33 1xl4B1 PHE 49 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1xl4B1 ILE 50 H 0.21 0.80 0.00 -0.55 8.25 8.72 1xl4B1 ILE 50 HA -0.12 0.03 0.44 -0.75 4.18 3.78 1xl4B1 ILE 50 HB 0.12 0.08 0.12 -0.04 1.89 2.17 1xl4B1 ILE 50 HG12 0.24 -0.02 0.02 -0.04 1.49 1.69 1xl4B1 ILE 50 HG13 0.44 0.20 0.07 -0.04 1.21 1.87 1xl4B1 ILE 50 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.87 1xl4B1 ILE 50 HD13 0.16 -0.02 -0.06 -0.04 0.88 0.92 1xl4B1 THR 51 H 0.03 0.44 -0.31 -0.55 8.28 7.90 1xl4B1 THR 51 HA 0.02 0.02 0.48 -0.75 4.39 4.16 1xl4B1 THR 51 HB 0.03 0.10 0.17 -0.04 4.32 4.58 1xl4B1 THR 51 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 1xl4B1 LEU 52 H -0.04 0.57 -0.17 -0.55 8.37 8.18 1xl4B1 LEU 52 HA -0.00 -0.01 0.47 -0.75 4.35 4.06 1xl4B1 LEU 52 HB2 -0.11 0.20 0.21 -0.04 1.64 1.89 1xl4B1 LEU 52 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.48 1xl4B1 LEU 52 HG 0.02 0.14 0.08 -0.04 1.64 1.83 1xl4B1 LEU 52 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1xl4B1 LEU 52 HD23 0.04 -0.03 0.01 -0.04 0.89 0.87 1xl4B1 ILE 53 H -0.24 0.56 -0.12 -0.55 8.25 7.90 1xl4B1 ILE 53 HA -0.11 0.02 0.44 -0.75 4.18 3.77 1xl4B1 ILE 53 HB -0.27 0.08 0.17 -0.04 1.89 1.83 1xl4B1 ILE 53 HG12 -0.30 -0.07 0.02 -0.04 1.49 1.09 1xl4B1 ILE 53 HG13 -0.88 0.19 0.08 -0.04 1.21 0.55 1xl4B1 ILE 53 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1xl4B1 ILE 53 HD13 -0.48 -0.00 -0.01 -0.04 0.88 0.35 1xl4B1 THR 54 H -0.04 0.70 -0.07 -0.55 8.28 8.33 1xl4B1 THR 54 HA 0.10 0.02 0.38 -0.75 4.39 4.13 1xl4B1 THR 54 HB 0.05 0.05 0.18 -0.04 4.32 4.55 1xl4B1 THR 54 HG23 0.13 -0.03 -0.05 -0.04 1.22 1.22 1xl4B1 GLY 55 H 0.04 0.64 -0.27 -0.55 8.43 8.30 1xl4B1 GLY 55 HA2 0.08 -0.03 0.44 -0.51 4.01 3.99 1xl4B1 GLY 55 HA3 0.05 0.11 0.35 -0.51 4.01 4.00 1xl4B1 LEU 56 H 0.04 0.79 -0.02 -0.55 8.37 8.64 1xl4B1 LEU 56 HA 0.05 -0.07 0.40 -0.75 4.35 3.98 1xl4B1 LEU 56 HB2 0.02 -0.00 0.14 -0.04 1.64 1.76 1xl4B1 LEU 56 HB3 0.03 0.14 0.17 -0.04 1.64 1.94 1xl4B1 LEU 56 HG 0.05 0.00 -0.13 -0.04 1.64 1.53 1xl4B1 LEU 56 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 1xl4B1 LEU 56 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1xl4B1 TYR 57 H 0.18 0.41 -0.66 -0.55 8.29 7.67 1xl4B1 TYR 57 HA 0.02 -0.00 0.49 -0.75 4.56 4.32 1xl4B1 TYR 57 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1xl4B1 TYR 57 HB3 0.03 0.24 0.24 -0.04 2.98 3.45 1xl4B1 TYR 57 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 1xl4B1 TYR 57 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1xl4B1 LEU 58 H 0.13 0.54 0.04 -0.55 8.37 8.53 1xl4B1 LEU 58 HA -0.00 0.04 0.57 -0.75 4.35 4.20 1xl4B1 LEU 58 HB2 0.10 0.07 0.22 -0.04 1.64 1.99 1xl4B1 LEU 58 HB3 0.14 -0.07 0.05 -0.04 1.64 1.71 1xl4B1 LEU 58 HG 0.21 0.38 0.13 -0.04 1.64 2.32 1xl4B1 LEU 58 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 1xl4B1 LEU 58 HD23 0.20 -0.02 -0.03 -0.04 0.89 1.00 1xl4B1 VAL 59 H 0.08 0.63 0.06 -0.55 8.24 8.46 1xl4B1 VAL 59 HA 0.11 0.03 0.40 -0.75 4.13 3.91 1xl4B1 VAL 59 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 1xl4B1 VAL 59 HG13 0.05 0.12 0.06 -0.04 0.97 1.15 1xl4B1 VAL 59 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 1xl4B1 THR 60 H 0.06 0.43 -0.35 -0.55 8.28 7.87 1xl4B1 THR 60 HA 0.09 0.02 0.48 -0.75 4.39 4.22 1xl4B1 THR 60 HB 0.06 0.14 0.11 -0.04 4.32 4.59 1xl4B1 THR 60 HG23 0.19 -0.03 -0.01 -0.04 1.22 1.34 1xl4B1 ASN 61 H -0.00 0.42 -0.27 -0.55 8.53 8.13 1xl4B1 ASN 61 HA -0.01 0.02 0.59 -0.75 4.76 4.61 1xl4B1 ASN 61 HB2 -0.29 0.19 0.22 -0.04 2.88 2.96 1xl4B1 ASN 61 HB3 -0.80 -0.04 0.11 -0.04 2.79 2.02 1xl4B1 ASN 61 HD21 -0.28 0.02 -0.27 -0.04 7.03 6.45 1xl4B1 ASN 61 HD22 -0.30 -0.10 -0.07 -0.04 7.74 7.24 1xl4B1 ALA 62 H 0.22 0.27 -0.40 -0.55 8.40 7.94 1xl4B1 ALA 62 HA 0.52 0.02 0.55 -0.75 4.34 4.68 1xl4B1 ALA 62 HB3 0.25 0.04 0.12 -0.04 1.41 1.78 1xl4B1 LEU 63 H 0.12 0.55 -0.04 -0.55 8.37 8.45 1xl4B1 LEU 63 HA 0.03 0.03 0.48 -0.75 4.35 4.14 1xl4B1 LEU 63 HB2 -0.04 0.11 0.22 -0.04 1.64 1.88 1xl4B1 LEU 63 HB3 -0.14 -0.04 0.04 -0.04 1.64 1.45 1xl4B1 LEU 63 HG 0.03 0.24 0.09 -0.04 1.64 1.96 1xl4B1 LEU 63 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1xl4B1 LEU 63 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1xl4B1 PHE 64 H 0.16 0.54 -0.05 -0.55 8.34 8.44 1xl4B1 PHE 64 HA -0.21 0.02 0.41 -0.75 4.62 4.09 1xl4B1 PHE 64 HB2 -0.11 0.07 0.17 -0.04 3.15 3.24 1xl4B1 PHE 64 HB3 -0.25 -0.01 -0.02 -0.04 3.06 2.73 1xl4B1 PHE 64 HD2 -0.23 0.14 0.06 -0.04 7.28 7.22 1xl4B1 PHE 64 HE2 -0.07 0.02 0.04 -0.04 7.38 7.33 1xl4B1 PHE 64 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 1xl4B1 ALA 65 H 0.15 0.34 -0.50 -0.55 8.40 7.85 1xl4B1 ALA 65 HA 0.25 0.09 0.29 -0.75 4.34 4.21 1xl4B1 ALA 65 HB3 0.00 0.06 0.04 -0.04 1.41 1.47 1xl4B1 LEU 66 H 0.19 0.48 -0.21 -0.55 8.37 8.28 1xl4B1 LEU 66 HA 0.18 -0.01 0.43 -0.75 4.35 4.19 1xl4B1 LEU 66 HB2 0.04 0.13 0.20 -0.04 1.64 1.97 1xl4B1 LEU 66 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 1xl4B1 LEU 66 HG 0.24 0.43 0.17 -0.04 1.64 2.44 1xl4B1 LEU 66 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 1xl4B1 LEU 66 HD23 0.10 -0.04 -0.00 -0.04 0.89 0.91 1xl4B1 ALA 67 H -0.06 0.63 -0.03 -0.55 8.40 8.40 1xl4B1 ALA 67 HA -0.04 -0.02 0.33 -0.75 4.34 3.85 1xl4B1 ALA 67 HB3 -0.24 0.03 0.09 -0.04 1.41 1.25 1xl4B1 TYR 68 H 0.03 0.49 -0.47 -0.55 8.29 7.80 1xl4B1 TYR 68 HA 0.08 0.01 0.46 -0.75 4.56 4.35 1xl4B1 TYR 68 HB2 0.12 0.22 0.15 -0.04 3.06 3.50 1xl4B1 TYR 68 HB3 0.07 -0.09 -0.02 -0.04 2.98 2.90 1xl4B1 TYR 68 HD2 0.18 0.01 -0.03 -0.04 7.15 7.28 1xl4B1 TYR 68 HE2 0.15 -0.04 -0.03 -0.04 6.85 6.88 1xl4B1 LEU 69 H 0.17 0.46 -0.04 -0.55 8.37 8.41 1xl4B1 LEU 69 HA 0.09 0.15 0.60 -0.75 4.35 4.44 1xl4B1 LEU 69 HB2 0.11 0.14 0.21 -0.04 1.64 2.05 1xl4B1 LEU 69 HB3 0.08 -0.09 0.09 -0.04 1.64 1.67 1xl4B1 LEU 69 HG 0.17 0.28 0.09 -0.04 1.64 2.14 1xl4B1 LEU 69 HD13 0.21 -0.04 -0.14 -0.04 0.93 0.92 1xl4B1 LEU 69 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1xl4B1 ALA 70 H 0.07 0.55 -0.20 -0.55 8.40 8.27 1xl4B1 ALA 70 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1xl4B1 ALA 70 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1xl4B1 CYS 71 H 0.08 0.22 -1.11 -0.55 8.50 7.14 1xl4B1 CYS 71 HA 0.04 0.11 0.80 -0.75 4.58 4.77 1xl4B1 CYS 71 HB2 0.11 0.23 0.03 -0.04 2.97 3.29 1xl4B1 CYS 71 HB3 0.07 -0.15 0.12 -0.04 2.97 2.96 1xl4B1 GLY 72 H 0.05 0.50 -0.06 -0.55 8.43 8.36 1xl4B1 GLY 72 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1xl4B1 GLY 72 HA3 0.02 0.07 0.74 -0.51 4.01 4.32 1xl4B1 ASP 73 H 0.00 0.19 0.11 -0.55 8.40 8.15 1xl4B1 ASP 73 HA -0.02 0.15 0.85 -0.75 4.63 4.87 1xl4B1 ASP 73 HB2 -0.01 0.01 0.22 -0.04 2.71 2.88 1xl4B1 ASP 73 HB3 -0.03 0.05 0.17 -0.04 2.70 2.85 1xl4B1 VAL 74 H -0.02 0.34 -0.30 -0.55 8.24 7.71 1xl4B1 VAL 74 HA -0.05 0.17 0.74 -0.75 4.13 4.24 1xl4B1 VAL 74 HB -0.03 -0.04 0.32 -0.04 2.12 2.33 1xl4B1 VAL 74 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 1xl4B1 VAL 74 HG23 0.03 0.02 -0.08 -0.04 0.95 0.89 1xl4B1 ILE 75 H -0.14 0.09 -0.33 -0.55 8.25 7.32 1xl4B1 ILE 75 HA -0.45 0.28 1.00 -0.75 4.18 4.26 1xl4B1 ILE 75 HB -0.26 -0.10 0.05 -0.04 1.89 1.54 1xl4B1 ILE 75 HG12 -1.00 0.06 -0.12 -0.04 1.49 0.39 1xl4B1 ILE 75 HG13 -0.32 -0.15 -0.20 -0.04 1.21 0.49 1xl4B1 ILE 75 HG23 -0.76 0.11 -0.09 -0.04 0.93 0.16 1xl4B1 ILE 75 HD13 -0.21 -0.00 -0.04 -0.04 0.88 0.59 1xl4B1 GLU 76 H -0.21 0.39 -0.07 -0.55 8.60 8.17 1xl4B1 GLU 76 HA -0.09 -0.03 0.32 -0.75 4.29 3.73 1xl4B1 GLU 76 HB2 -0.09 0.09 -0.08 -0.04 2.09 1.98 1xl4B1 GLU 76 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.84 1xl4B1 GLU 76 HG2 -0.06 -0.05 -0.04 -0.04 2.34 2.16 1xl4B1 GLU 76 HG3 -0.07 0.06 -0.14 -0.04 2.34 2.15 1xl4B1 ASN 77 H -0.05 0.07 0.13 -0.55 8.53 8.14 1xl4B1 ASN 77 HA -0.02 -0.04 0.29 -0.75 4.76 4.23 1xl4B1 ASN 77 HB2 -0.03 0.42 -0.18 -0.04 2.88 3.05 1xl4B1 ASN 77 HB3 -0.01 -0.11 0.17 -0.04 2.79 2.80 1xl4B1 ASN 77 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.90 1xl4B1 ASN 77 HD22 -0.02 0.33 -0.11 -0.04 7.74 7.90 1xl4B1 ALA 78 H -0.06 0.26 -0.36 -0.55 8.40 7.70 1xl4B1 ALA 78 HA -0.01 0.08 0.92 -0.75 4.34 4.58 1xl4B1 ALA 78 HB3 -0.06 0.04 -0.12 -0.04 1.41 1.21 1xl4B1 ARG 79 H 0.01 0.06 0.09 -0.55 8.46 8.07 1xl4B1 ARG 79 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1xl4B1 ARG 79 HB2 0.02 -0.15 0.14 -0.04 1.90 1.88 1xl4B1 ARG 79 HB3 0.02 0.10 0.03 -0.04 1.80 1.91 1xl4B1 ARG 79 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 1xl4B1 ARG 79 HG3 0.02 -0.01 0.09 -0.04 1.67 1.73 1xl4B1 ARG 79 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1xl4B1 ARG 79 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 1xl4B1 PRO 80 HA 0.00 0.05 0.45 -0.51 4.44 4.43 1xl4B1 PRO 80 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 1xl4B1 PRO 80 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1xl4B1 PRO 80 HG2 -0.00 0.01 0.09 -0.04 2.03 2.10 1xl4B1 PRO 80 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 1xl4B1 PRO 80 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 1xl4B1 PRO 80 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 1xl4B1 GLY 81 H 0.02 0.17 0.14 -0.55 8.43 8.22 1xl4B1 GLY 81 HA2 0.04 0.05 0.32 -0.51 4.01 3.92 1xl4B1 GLY 81 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 1xl4B1 SER 82 H 0.04 0.39 -0.59 -0.55 8.46 7.74 1xl4B1 SER 82 HA 0.06 0.09 0.73 -0.75 4.49 4.62 1xl4B1 SER 82 HB2 0.03 0.11 -0.04 -0.04 3.95 4.01 1xl4B1 SER 82 HB3 0.03 0.10 0.08 -0.04 3.93 4.09 1xl4B1 PHE 83 H 0.18 0.20 0.18 -0.55 8.34 8.35 1xl4B1 PHE 83 HA 0.03 0.16 0.41 -0.75 4.62 4.46 1xl4B1 PHE 83 HB2 -0.02 0.09 0.11 -0.04 3.15 3.30 1xl4B1 PHE 83 HB3 -0.06 -0.05 0.14 -0.04 3.06 3.05 1xl4B1 PHE 83 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 1xl4B1 PHE 83 HE2 -0.15 0.08 0.02 -0.04 7.38 7.28 1xl4B1 PHE 83 HZ -0.02 -0.02 0.06 -0.04 7.32 7.30 1xl4B1 THR 84 H 0.04 0.12 -0.00 -0.55 8.28 7.88 1xl4B1 THR 84 HA -0.44 0.09 0.38 -0.75 4.39 3.66 1xl4B1 THR 84 HB -0.02 -0.08 0.13 -0.04 4.32 4.31 1xl4B1 THR 84 HG23 -0.09 0.03 -0.12 -0.04 1.22 1.00 1xl4B1 ASP 85 H -0.02 0.12 -0.12 -0.55 8.40 7.84 1xl4B1 ASP 85 HA 0.12 0.03 0.34 -0.75 4.63 4.36 1xl4B1 ASP 85 HB2 0.02 0.17 -0.02 -0.04 2.71 2.84 1xl4B1 ASP 85 HB3 0.04 0.08 0.06 -0.04 2.70 2.84 1xl4B1 ALA 86 H -0.05 0.22 -0.70 -0.55 8.40 7.33 1xl4B1 ALA 86 HA 0.11 0.08 0.57 -0.75 4.34 4.35 1xl4B1 ALA 86 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 1xl4B1 PHE 87 H -0.25 0.69 0.15 -0.55 8.34 8.37 1xl4B1 PHE 87 HA -0.28 0.12 0.57 -0.75 4.62 4.28 1xl4B1 PHE 87 HB2 -1.19 0.00 0.11 -0.04 3.15 2.02 1xl4B1 PHE 87 HB3 -0.80 0.04 0.24 -0.04 3.06 2.50 1xl4B1 PHE 87 HD2 -0.41 0.04 -0.15 -0.04 7.28 6.73 1xl4B1 PHE 87 HE2 0.08 0.09 -0.07 -0.04 7.38 7.43 1xl4B1 PHE 87 HZ -0.06 -0.01 0.01 -0.04 7.32 7.22 1xl4B1 PHE 88 H -0.14 0.69 0.06 -0.55 8.34 8.40 1xl4B1 PHE 88 HA -0.13 0.02 0.43 -0.75 4.62 4.18 1xl4B1 PHE 88 HB2 0.08 0.06 0.02 -0.04 3.15 3.27 1xl4B1 PHE 88 HB3 0.07 -0.02 -0.01 -0.04 3.06 3.06 1xl4B1 PHE 88 HD2 0.09 -0.01 -0.10 -0.04 7.28 7.21 1xl4B1 PHE 88 HE2 0.22 0.00 -0.04 -0.04 7.38 7.52 1xl4B1 PHE 88 HZ 0.11 0.01 -0.02 -0.04 7.32 7.38 1xl4B1 PHE 89 H 0.21 0.33 -0.51 -0.55 8.34 7.82 1xl4B1 PHE 89 HA 0.02 -0.02 0.38 -0.75 4.62 4.24 1xl4B1 PHE 89 HB2 -0.03 0.12 0.12 -0.04 3.15 3.33 1xl4B1 PHE 89 HB3 -0.04 0.09 0.13 -0.04 3.06 3.20 1xl4B1 PHE 89 HD2 -0.28 -0.08 -0.09 -0.04 7.28 6.79 1xl4B1 PHE 89 HE2 -0.47 -0.11 -0.26 -0.04 7.38 6.51 1xl4B1 PHE 89 HZ -0.15 -0.07 -0.15 -0.04 7.32 6.90 1xl4B1 SER 90 H 0.05 0.48 -0.23 -0.55 8.46 8.21 1xl4B1 SER 90 HA -0.16 0.01 0.40 -0.75 4.49 3.98 1xl4B1 SER 90 HB2 0.14 0.05 0.11 -0.04 3.95 4.21 1xl4B1 SER 90 HB3 -0.21 0.26 0.34 -0.04 3.93 4.28 1xl4B1 VAL 91 H -0.33 0.69 0.02 -0.55 8.24 8.08 1xl4B1 VAL 91 HA -0.24 -0.00 0.38 -0.75 4.13 3.51 1xl4B1 VAL 91 HB -0.10 0.06 0.13 -0.04 2.12 2.17 1xl4B1 VAL 91 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1xl4B1 VAL 91 HG23 -0.62 0.03 0.04 -0.04 0.95 0.37 1xl4B1 GLN 92 H -0.15 0.48 -0.53 -0.55 8.47 7.73 1xl4B1 GLN 92 HA -0.16 0.01 0.51 -0.75 4.36 3.97 1xl4B1 GLN 92 HB2 -0.09 0.23 0.13 -0.04 2.15 2.37 1xl4B1 GLN 92 HB3 -0.12 -0.25 0.09 -0.04 2.02 1.69 1xl4B1 GLN 92 HG2 -0.07 -0.06 0.01 -0.04 2.40 2.24 1xl4B1 GLN 92 HG3 0.03 0.13 0.03 -0.04 2.39 2.54 1xl4B1 GLN 92 HE21 0.20 -0.05 -0.08 -0.04 6.97 7.01 1xl4B1 GLN 92 HE22 0.15 0.04 -0.06 -0.04 7.69 7.78 1xl4B1 THR 93 H -0.33 0.59 -0.28 -0.55 8.28 7.71 1xl4B1 THR 93 HA -0.26 0.06 0.71 -0.75 4.39 4.15 1xl4B1 THR 93 HB -0.39 0.07 0.24 -0.04 4.32 4.19 1xl4B1 THR 93 HG23 -0.20 -0.02 -0.12 -0.04 1.22 0.84 1xl4B1 MET 94 H -0.26 0.67 0.17 -0.55 8.47 8.52 1xl4B1 MET 94 HA -0.19 0.16 0.37 -0.75 4.52 4.11 1xl4B1 MET 94 HB2 -0.27 -0.01 0.09 -0.04 2.15 1.92 1xl4B1 MET 94 HB3 -0.11 -0.01 0.09 -0.04 2.03 1.96 1xl4B1 MET 94 HG2 -0.05 -0.00 -0.04 -0.04 2.63 2.50 1xl4B1 MET 94 HG3 -0.18 0.07 0.13 -0.04 2.56 2.54 1xl4B1 MET 94 HE3 0.14 0.02 -0.01 -0.04 2.10 2.21 1xl4B1 ALA 95 H -0.10 0.41 -0.09 -0.55 8.40 8.08 1xl4B1 ALA 95 HA -0.04 0.08 0.44 -0.75 4.34 4.07 1xl4B1 ALA 95 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1xl4B1 THR 96 H -0.13 0.16 -1.17 -0.55 8.28 6.59 1xl4B1 THR 96 HA -0.12 0.11 0.23 -0.75 4.39 3.87 1xl4B1 THR 96 HB -0.07 -0.08 0.12 -0.04 4.32 4.24 1xl4B1 THR 96 HG23 -0.07 0.00 -0.26 -0.04 1.22 0.85 1xl4B1 ILE 97 H -0.17 0.02 -0.31 -0.55 8.25 7.24 1xl4B1 ILE 97 HA -0.20 0.12 0.43 -0.75 4.18 3.78 1xl4B1 ILE 97 HB -0.37 -0.10 0.11 -0.04 1.89 1.49 1xl4B1 ILE 97 HG12 -0.17 0.04 -0.04 -0.04 1.49 1.28 1xl4B1 ILE 97 HG13 -0.15 0.02 -0.14 -0.04 1.21 0.90 1xl4B1 ILE 97 HG23 -0.85 -0.02 -0.12 -0.04 0.93 -0.10 1xl4B1 ILE 97 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.66 1xl4B1 GLY 98 H -0.20 0.67 0.07 -0.55 8.43 8.42 1xl4B1 GLY 98 HA2 -0.09 -0.07 0.20 -0.51 4.01 3.55 1xl4B1 GLY 98 HA3 -0.08 0.08 0.19 -0.51 4.01 3.68 1xl4B1 TYR 99 H -0.15 0.02 -0.11 -0.55 8.29 7.50 1xl4B1 TYR 99 HA -0.00 0.16 0.33 -0.75 4.56 4.29 1xl4B1 TYR 99 HB2 0.02 -0.15 0.14 -0.04 3.06 3.03 1xl4B1 TYR 99 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 1xl4B1 TYR 99 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1xl4B1 TYR 99 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1xl4B1 GLY 100 H 0.17 -0.09 -0.09 -0.55 8.43 7.88 1xl4B1 GLY 100 HA2 0.08 0.04 0.20 -0.51 4.01 3.81 1xl4B1 GLY 100 HA3 0.07 0.36 0.97 -0.51 4.01 4.89 1xl4B1 LYS 101 H 0.11 0.01 0.02 -0.55 8.42 8.01 1xl4B1 LYS 101 HA 0.02 0.17 0.57 -0.75 4.32 4.33 1xl4B1 LYS 101 HB2 0.02 0.02 0.03 -0.04 1.87 1.90 1xl4B1 LYS 101 HB3 0.05 -0.07 0.08 -0.04 1.79 1.80 1xl4B1 LYS 101 HG2 0.01 0.10 -0.18 -0.04 1.46 1.35 1xl4B1 LYS 101 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1xl4B1 LYS 101 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xl4B1 LYS 101 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1xl4B1 LYS 101 HE2 0.01 0.11 -0.01 -0.04 2.99 3.06 1xl4B1 LYS 101 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1xl4B1 LEU 102 H 0.13 -0.14 -0.06 -0.55 8.37 7.75 1xl4B1 LEU 102 HA -0.05 0.54 0.69 -0.75 4.35 4.77 1xl4B1 LEU 102 HB2 0.33 -0.13 0.02 -0.04 1.64 1.83 1xl4B1 LEU 102 HB3 0.03 0.05 0.11 -0.04 1.64 1.79 1xl4B1 LEU 102 HG 0.10 -0.13 -0.15 -0.04 1.64 1.42 1xl4B1 LEU 102 HD13 0.21 -0.00 -0.06 -0.04 0.93 1.04 1xl4B1 LEU 102 HD23 -0.01 0.08 -0.16 -0.04 0.89 0.76 1xl4B1 ILE 103 H 0.04 0.10 -0.64 -0.55 8.25 7.20 1xl4B1 ILE 103 HA 0.16 -0.03 0.17 -0.75 4.18 3.73 1xl4B1 ILE 103 HB 0.01 0.07 0.07 -0.04 1.89 2.00 1xl4B1 ILE 103 HG12 -0.03 0.04 -0.16 -0.04 1.49 1.31 1xl4B1 ILE 103 HG13 -0.07 -0.03 -0.29 -0.04 1.21 0.78 1xl4B1 ILE 103 HG23 0.04 0.02 -0.03 -0.04 0.93 0.92 1xl4B1 ILE 103 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1xl4B1 PRO 104 HA -0.30 0.23 0.69 -0.51 4.44 4.55 1xl4B1 PRO 104 HB2 0.03 -0.06 -0.16 -0.04 2.28 2.05 1xl4B1 PRO 104 HB3 0.05 -0.00 -0.10 -0.04 2.02 1.93 1xl4B1 PRO 104 HG2 0.13 0.02 -0.03 -0.04 2.03 2.11 1xl4B1 PRO 104 HG3 0.45 0.07 -0.05 -0.04 2.03 2.46 1xl4B1 PRO 104 HD2 0.05 0.09 0.14 -0.04 3.68 3.91 1xl4B1 PRO 104 HD3 0.15 0.06 0.15 -0.04 3.65 3.97 1xl4B1 ILE 105 H -0.08 0.25 0.28 -0.55 8.25 8.15 1xl4B1 ILE 105 HA -0.03 0.06 0.83 -0.75 4.18 4.28 1xl4B1 ILE 105 HB -0.08 0.07 0.05 -0.04 1.89 1.89 1xl4B1 ILE 105 HG12 -0.10 0.00 -0.67 -0.04 1.49 0.68 1xl4B1 ILE 105 HG13 -0.07 -0.05 -0.20 -0.04 1.21 0.86 1xl4B1 ILE 105 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1xl4B1 ILE 105 HD13 -0.04 0.01 0.07 -0.04 0.88 0.89 1xl4B1 GLY 106 H -0.00 0.14 0.09 -0.55 8.43 8.11 1xl4B1 GLY 106 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 1xl4B1 GLY 106 HA3 0.01 0.13 0.47 -0.51 4.01 4.11 1xl4B1 PRO 107 HA 0.03 0.03 0.32 -0.51 4.44 4.31 1xl4B1 PRO 107 HB2 0.02 0.03 0.06 -0.04 2.28 2.36 1xl4B1 PRO 107 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1xl4B1 PRO 107 HG2 0.01 0.08 0.09 -0.04 2.03 2.18 1xl4B1 PRO 107 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 1xl4B1 PRO 107 HD2 0.01 0.15 0.20 -0.04 3.68 4.01 1xl4B1 PRO 107 HD3 0.01 0.12 0.23 -0.04 3.65 3.96 1xl4B1 LEU 108 H 0.04 0.10 -0.37 -0.55 8.37 7.60 1xl4B1 LEU 108 HA 0.06 0.05 0.44 -0.75 4.35 4.15 1xl4B1 LEU 108 HB2 0.06 0.05 0.17 -0.04 1.64 1.88 1xl4B1 LEU 108 HB3 0.08 0.06 0.04 -0.04 1.64 1.78 1xl4B1 LEU 108 HG 0.03 -0.08 0.06 -0.04 1.64 1.61 1xl4B1 LEU 108 HD13 0.03 0.03 0.08 -0.04 0.93 1.04 1xl4B1 LEU 108 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1xl4B1 ALA 109 H 0.07 0.45 0.09 -0.55 8.40 8.46 1xl4B1 ALA 109 HA 0.32 0.07 0.49 -0.75 4.34 4.46 1xl4B1 ALA 109 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1xl4B1 ASN 110 H 0.07 0.37 -0.30 -0.55 8.53 8.13 1xl4B1 ASN 110 HA 0.09 0.06 0.36 -0.75 4.76 4.53 1xl4B1 ASN 110 HB2 0.05 0.00 -0.16 -0.04 2.88 2.73 1xl4B1 ASN 110 HB3 0.04 0.02 -0.04 -0.04 2.79 2.77 1xl4B1 ASN 110 HD21 0.02 0.06 -0.26 -0.04 7.03 6.81 1xl4B1 ASN 110 HD22 0.03 0.03 -0.43 -0.04 7.74 7.33 1xl4B1 THR 111 H 0.10 0.39 -0.53 -0.55 8.28 7.70 1xl4B1 THR 111 HA 0.06 0.09 0.74 -0.75 4.39 4.53 1xl4B1 THR 111 HB 0.07 0.17 0.17 -0.04 4.32 4.69 1xl4B1 THR 111 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.15 1xl4B1 LEU 112 H 0.19 0.44 0.01 -0.55 8.37 8.46 1xl4B1 LEU 112 HA 0.17 0.04 0.52 -0.75 4.35 4.32 1xl4B1 LEU 112 HB2 0.37 0.15 0.22 -0.04 1.64 2.35 1xl4B1 LEU 112 HB3 0.17 -0.03 -0.01 -0.04 1.64 1.73 1xl4B1 LEU 112 HG -0.03 -0.07 0.03 -0.04 1.64 1.53 1xl4B1 LEU 112 HD13 0.05 0.04 -0.01 -0.04 0.93 0.97 1xl4B1 LEU 112 HD23 -0.11 0.02 -0.17 -0.04 0.89 0.58 1xl4B1 VAL 113 H 0.21 0.43 -0.24 -0.55 8.24 8.10 1xl4B1 VAL 113 HA 0.08 0.04 0.38 -0.75 4.13 3.87 1xl4B1 VAL 113 HB 0.11 0.04 0.06 -0.04 2.12 2.29 1xl4B1 VAL 113 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 1xl4B1 VAL 113 HG23 0.18 0.05 -0.03 -0.04 0.95 1.11 1xl4B1 THR 114 H 0.07 0.29 -0.35 -0.55 8.28 7.74 1xl4B1 THR 114 HA 0.01 0.06 0.40 -0.75 4.39 4.11 1xl4B1 THR 114 HB 0.04 0.12 0.18 -0.04 4.32 4.62 1xl4B1 THR 114 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1xl4B1 LEU 115 H 0.08 0.41 -0.35 -0.55 8.37 7.97 1xl4B1 LEU 115 HA 0.06 0.02 0.43 -0.75 4.35 4.11 1xl4B1 LEU 115 HB2 0.12 0.19 0.21 -0.04 1.64 2.13 1xl4B1 LEU 115 HB3 0.31 0.07 0.11 -0.04 1.64 2.09 1xl4B1 LEU 115 HG 0.11 -0.06 0.03 -0.04 1.64 1.69 1xl4B1 LEU 115 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1xl4B1 LEU 115 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1xl4B1 GLU 116 H -0.01 0.77 -0.02 -0.55 8.60 8.79 1xl4B1 GLU 116 HA -0.47 -0.05 0.42 -0.75 4.29 3.43 1xl4B1 GLU 116 HB2 -1.33 0.02 0.13 -0.04 2.09 0.87 1xl4B1 GLU 116 HB3 -0.34 0.08 0.11 -0.04 1.99 1.80 1xl4B1 GLU 116 HG2 -0.44 0.02 -0.13 -0.04 2.34 1.74 1xl4B1 GLU 116 HG3 -0.93 -0.07 0.10 -0.04 2.34 1.40 1xl4B1 ALA 117 H -0.08 0.42 -0.54 -0.55 8.40 7.65 1xl4B1 ALA 117 HA -0.10 0.12 0.45 -0.75 4.34 4.05 1xl4B1 ALA 117 HB3 -0.05 0.04 0.09 -0.04 1.41 1.46 1xl4B1 LEU 118 H -0.03 0.43 -0.08 -0.55 8.37 8.15 1xl4B1 LEU 118 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1xl4B1 LEU 118 HB2 0.00 0.08 0.20 -0.04 1.64 1.88 1xl4B1 LEU 118 HB3 0.01 0.12 0.21 -0.04 1.64 1.93 1xl4B1 LEU 118 HG 0.00 -0.06 -0.08 -0.04 1.64 1.46 1xl4B1 LEU 118 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1xl4B1 LEU 118 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1xl4B1 CYS 119 H -0.02 0.53 -0.09 -0.55 8.50 8.37 1xl4B1 CYS 119 HA 0.02 -0.03 0.40 -0.75 4.58 4.22 1xl4B1 CYS 119 HB2 -0.07 0.10 0.15 -0.04 2.97 3.12 1xl4B1 CYS 119 HB3 0.05 -0.05 -0.00 -0.04 2.97 2.93 1xl4B1 GLY 120 H -0.08 0.59 -0.08 -0.55 8.43 8.31 1xl4B1 GLY 120 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.80 1xl4B1 GLY 120 HA3 -0.05 0.29 0.36 -0.51 4.01 4.09 1xl4B1 MET 121 H -0.03 0.42 -0.40 -0.55 8.47 7.91 1xl4B1 MET 121 HA -0.02 0.03 0.48 -0.75 4.52 4.27 1xl4B1 MET 121 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 1xl4B1 MET 121 HB3 -0.02 0.17 0.23 -0.04 2.03 2.37 1xl4B1 MET 121 HG2 -0.01 -0.08 0.01 -0.04 2.63 2.51 1xl4B1 MET 121 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.52 1xl4B1 MET 121 HE3 -0.01 -0.02 -0.20 -0.04 2.10 1.83 1xl4B1 LEU 122 H -0.01 0.64 0.10 -0.55 8.37 8.55 1xl4B1 LEU 122 HA -0.00 0.00 0.48 -0.75 4.35 4.07 1xl4B1 LEU 122 HB2 0.00 0.07 0.19 -0.04 1.64 1.86 1xl4B1 LEU 122 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.57 1xl4B1 LEU 122 HG -0.00 0.25 0.07 -0.04 1.64 1.92 1xl4B1 LEU 122 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1xl4B1 LEU 122 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1xl4B1 GLY 123 H 0.00 1.02 -0.00 -0.55 8.43 8.91 1xl4B1 GLY 123 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 1xl4B1 GLY 123 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 1xl4B1 LEU 124 H 0.00 0.62 -0.20 -0.55 8.37 8.24 1xl4B1 LEU 124 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 1xl4B1 LEU 124 HB2 -0.01 0.04 0.14 -0.04 1.64 1.76 1xl4B1 LEU 124 HB3 -0.00 0.15 0.22 -0.04 1.64 1.96 1xl4B1 LEU 124 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 1xl4B1 LEU 124 HD13 0.01 -0.03 0.02 -0.04 0.93 0.88 1xl4B1 LEU 124 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1xl4B1 ALA 125 H 0.01 0.61 -0.11 -0.55 8.40 8.36 1xl4B1 ALA 125 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 1xl4B1 ALA 125 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 1xl4B1 VAL 126 H 0.02 0.79 -0.10 -0.55 8.24 8.39 1xl4B1 VAL 126 HA 0.03 -0.01 0.47 -0.75 4.13 3.87 1xl4B1 VAL 126 HB 0.02 0.13 0.20 -0.04 2.12 2.42 1xl4B1 VAL 126 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.76 1xl4B1 VAL 126 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1xl4B1 ALA 127 H 0.04 0.89 0.11 -0.55 8.40 8.89 1xl4B1 ALA 127 HA 0.12 -0.06 0.38 -0.75 4.34 4.04 1xl4B1 ALA 127 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1xl4B1 ALA 128 H 0.07 0.57 -0.48 -0.55 8.40 8.02 1xl4B1 ALA 128 HA 0.13 0.01 0.57 -0.75 4.34 4.30 1xl4B1 ALA 128 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1xl4B1 SER 129 H 0.08 0.47 -0.00 -0.55 8.46 8.47 1xl4B1 SER 129 HA 0.13 0.01 0.45 -0.75 4.49 4.32 1xl4B1 SER 129 HB2 0.07 0.11 0.32 -0.04 3.95 4.41 1xl4B1 SER 129 HB3 0.08 -0.07 0.02 -0.04 3.93 3.92 1xl4B1 LEU 130 H 0.13 0.62 0.01 -0.55 8.37 8.58 1xl4B1 LEU 130 HA 0.09 0.00 0.36 -0.75 4.35 4.05 1xl4B1 LEU 130 HB2 0.31 0.07 0.07 -0.04 1.64 2.04 1xl4B1 LEU 130 HB3 0.15 0.04 -0.02 -0.04 1.64 1.77 1xl4B1 LEU 130 HG 0.14 0.07 0.02 -0.04 1.64 1.82 1xl4B1 LEU 130 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 1xl4B1 LEU 130 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.03 1xl4B1 ILE 131 H 0.16 0.41 -0.32 -0.55 8.25 7.95 1xl4B1 ILE 131 HA -0.10 0.03 0.43 -0.75 4.18 3.78 1xl4B1 ILE 131 HB 0.16 0.09 0.19 -0.04 1.89 2.30 1xl4B1 ILE 131 HG12 0.49 -0.08 0.04 -0.04 1.49 1.90 1xl4B1 ILE 131 HG13 0.35 0.26 0.16 -0.04 1.21 1.94 1xl4B1 ILE 131 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1xl4B1 ILE 131 HD13 0.20 -0.04 -0.01 -0.04 0.88 0.99 1xl4B1 TYR 132 H 0.24 0.64 -0.03 -0.55 8.29 8.58 1xl4B1 TYR 132 HA 0.38 0.02 0.46 -0.75 4.56 4.68 1xl4B1 TYR 132 HB2 0.16 -0.01 0.13 -0.04 3.06 3.30 1xl4B1 TYR 132 HB3 0.11 0.08 0.12 -0.04 2.98 3.25 1xl4B1 TYR 132 HD2 0.15 -0.01 -0.05 -0.04 7.15 7.21 1xl4B1 TYR 132 HE2 0.08 -0.01 -0.00 -0.04 6.85 6.87 1xl4B1 ALA 133 H 0.09 0.48 -0.28 -0.55 8.40 8.15 1xl4B1 ALA 133 HA -0.02 0.02 0.42 -0.75 4.34 4.02 1xl4B1 ALA 133 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1xl4B1 ARG 134 H -0.20 0.66 0.06 -0.55 8.46 8.43 1xl4B1 ARG 134 HA -0.25 0.06 0.38 -0.75 4.34 3.78 1xl4B1 ARG 134 HB2 -0.55 0.04 0.16 -0.04 1.90 1.51 1xl4B1 ARG 134 HB3 -0.70 -0.06 0.06 -0.04 1.80 1.05 1xl4B1 ARG 134 HG2 -0.63 0.19 0.17 -0.04 1.67 1.36 1xl4B1 ARG 134 HG3 -0.47 -0.06 0.17 -0.04 1.67 1.27 1xl4B1 ARG 134 HD2 -1.28 0.34 0.10 -0.04 3.22 2.34 1xl4B1 ARG 134 HD3 -1.42 -0.09 -0.10 -0.04 3.22 1.57 1xl4B1 PHE 135 H -0.04 0.27 -0.73 -0.55 8.34 7.29 1xl4B1 PHE 135 HA 0.08 -0.03 0.47 -0.75 4.62 4.38 1xl4B1 PHE 135 HB2 -0.22 0.17 0.17 -0.04 3.15 3.23 1xl4B1 PHE 135 HB3 -0.11 -0.06 0.02 -0.04 3.06 2.87 1xl4B1 PHE 135 HD2 0.14 -0.01 -0.00 -0.04 7.28 7.36 1xl4B1 PHE 135 HE2 -0.06 -0.06 -0.02 -0.04 7.38 7.19 1xl4B1 PHE 135 HZ -0.18 -0.07 -0.01 -0.04 7.32 7.02 1xl4B1 THR 136 H -0.12 0.58 -0.18 -0.55 8.28 8.01 1xl4B1 THR 136 HA -0.06 0.17 0.95 -0.75 4.39 4.69 1xl4B1 THR 136 HB -0.04 -0.09 0.24 -0.04 4.32 4.39 1xl4B1 THR 136 HG23 -0.47 0.03 0.01 -0.04 1.22 0.75 1xl4B1 ARG 137 H -0.09 0.29 -0.47 -0.55 8.46 7.64 1xl4B1 ARG 137 HA -0.08 0.15 0.80 -0.75 4.34 4.46 1xl4B1 ARG 137 HB2 -0.08 -0.09 0.13 -0.04 1.90 1.82 1xl4B1 ARG 137 HB3 -0.08 -0.02 -0.08 -0.04 1.80 1.58 1xl4B1 ARG 137 HG2 -0.14 0.02 -0.01 -0.04 1.67 1.49 1xl4B1 ARG 137 HG3 -0.13 0.05 0.12 -0.04 1.67 1.67 1xl4B1 ARG 137 HD2 -0.19 0.28 0.02 -0.04 3.22 3.30 1xl4B1 ARG 137 HD3 -0.12 -0.09 0.04 -0.04 3.22 3.01 1xl4B1 PRO 138 HA -0.35 0.03 0.49 -0.51 4.44 4.10 1xl4B1 PRO 138 HB2 -1.59 -0.00 -0.11 -0.04 2.28 0.53 1xl4B1 PRO 138 HB3 -2.04 -0.04 0.07 -0.04 2.02 -0.03 1xl4B1 PRO 138 HG2 -0.48 0.01 0.01 -0.04 2.03 1.52 1xl4B1 PRO 138 HG3 -0.34 0.24 0.05 -0.04 2.03 1.93 1xl4B1 PRO 138 HD2 -0.22 0.12 -0.08 -0.04 3.68 3.45 1xl4B1 PRO 138 HD3 -0.15 -0.02 -0.85 -0.04 3.65 2.59 1xl4B1 THR 139 H -0.26 0.08 0.17 -0.55 8.28 7.73 1xl4B1 THR 139 HA -0.04 0.16 0.66 -0.75 4.39 4.42 1xl4B1 THR 139 HB 0.03 -0.14 0.11 -0.04 4.32 4.27 1xl4B1 THR 139 HG23 -0.02 0.03 0.08 -0.04 1.22 1.27 1xl4B1 ALA 140 H 0.10 0.22 0.20 -0.55 8.40 8.37 1xl4B1 ALA 140 HA 0.25 0.09 0.27 -0.75 4.34 4.21 1xl4B1 ALA 140 HB3 0.24 0.01 -0.11 -0.04 1.41 1.51 1xl4B1 GLY 141 H 0.10 0.03 -0.24 -0.55 8.43 7.77 1xl4B1 GLY 141 HA2 0.07 0.01 0.23 -0.51 4.01 3.81 1xl4B1 GLY 141 HA3 0.14 0.10 0.38 -0.51 4.01 4.12 1xl4B1 VAL 142 H 0.05 0.09 -0.07 -0.55 8.24 7.75 1xl4B1 VAL 142 HA -0.12 0.32 1.02 -0.75 4.13 4.59 1xl4B1 VAL 142 HB -0.16 -0.08 -0.09 -0.04 2.12 1.75 1xl4B1 VAL 142 HG13 -0.83 -0.01 -0.34 -0.04 0.97 -0.24 1xl4B1 VAL 142 HG23 -0.29 0.03 -0.38 -0.04 0.95 0.27 1xl4B1 LEU 143 H -0.25 0.65 0.29 -0.55 8.37 8.52 1xl4B1 LEU 143 HA -0.01 0.13 0.81 -0.75 4.35 4.54 1xl4B1 LEU 143 HB2 -0.19 0.00 -0.02 -0.04 1.64 1.40 1xl4B1 LEU 143 HB3 -0.50 -0.05 0.11 -0.04 1.64 1.16 1xl4B1 LEU 143 HG -0.11 0.05 -0.39 -0.04 1.64 1.14 1xl4B1 LEU 143 HD13 0.16 -0.01 0.01 -0.04 0.93 1.05 1xl4B1 LEU 143 HD23 -0.53 -0.02 -0.09 -0.04 0.89 0.20 1xl4B1 PHE 144 H 0.28 0.19 0.15 -0.55 8.34 8.41 1xl4B1 PHE 144 HA 0.09 0.20 0.95 -0.75 4.62 5.11 1xl4B1 PHE 144 HB2 -0.29 -0.02 0.07 -0.04 3.15 2.87 1xl4B1 PHE 144 HB3 -0.24 0.11 -0.02 -0.04 3.06 2.87 1xl4B1 PHE 144 HD2 0.03 0.02 -0.08 -0.04 7.28 7.20 1xl4B1 PHE 144 HE2 0.05 -0.02 -0.19 -0.04 7.38 7.17 1xl4B1 PHE 144 HZ 0.09 -0.01 -0.53 -0.04 7.32 6.83 1xl4B1 SER 145 H 0.23 0.43 0.29 -0.55 8.46 8.87 1xl4B1 SER 145 HA 0.33 -0.00 0.37 -0.75 4.49 4.44 1xl4B1 SER 145 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1xl4B1 SER 145 HB3 -0.52 -0.02 0.21 -0.04 3.93 3.57 1xl4B1 SER 146 H 0.68 0.08 0.19 -0.55 8.46 8.87 1xl4B1 SER 146 HA 0.13 0.12 0.47 -0.75 4.49 4.45 1xl4B1 SER 146 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 1xl4B1 SER 146 HB3 -0.33 -0.02 0.16 -0.04 3.93 3.70 1xl4B1 ARG 147 H 0.27 0.05 -0.29 -0.55 8.46 7.93 1xl4B1 ARG 147 HA 0.20 0.21 0.85 -0.75 4.34 4.85 1xl4B1 ARG 147 HB2 0.04 -0.09 -0.10 -0.04 1.90 1.70 1xl4B1 ARG 147 HB3 -0.02 0.15 0.14 -0.04 1.80 2.03 1xl4B1 ARG 147 HG2 0.11 -0.13 -0.57 -0.04 1.67 1.04 1xl4B1 ARG 147 HG3 0.05 -0.04 -0.11 -0.04 1.67 1.53 1xl4B1 ARG 147 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.18 1xl4B1 ARG 147 HD3 0.12 0.10 0.18 -0.04 3.22 3.58 1xl4B1 MET 148 H -0.17 0.70 0.42 -0.55 8.47 8.88 1xl4B1 MET 148 HA -0.19 0.24 1.02 -0.75 4.52 4.83 1xl4B1 MET 148 HB2 -0.42 -0.03 0.01 -0.04 2.15 1.67 1xl4B1 MET 148 HB3 -0.44 -0.00 0.11 -0.04 2.03 1.66 1xl4B1 MET 148 HG2 -0.68 0.04 -0.07 -0.04 2.63 1.88 1xl4B1 MET 148 HG3 -1.47 -0.02 -0.21 -0.04 2.56 0.81 1xl4B1 MET 148 HE3 -0.41 -0.01 -0.18 -0.04 2.10 1.46 1xl4B1 VAL 149 H -0.28 0.53 0.37 -0.55 8.24 8.31 1xl4B1 VAL 149 HA -0.37 0.16 0.90 -0.75 4.13 4.07 1xl4B1 VAL 149 HB -0.40 0.09 -0.02 -0.04 2.12 1.75 1xl4B1 VAL 149 HG13 -0.74 -0.02 -0.38 -0.04 0.97 -0.21 1xl4B1 VAL 149 HG23 -0.34 -0.02 -0.20 -0.04 0.95 0.35 1xl4B1 ILE 150 H -0.40 0.35 0.16 -0.55 8.25 7.81 1xl4B1 ILE 150 HA -0.33 0.52 0.90 -0.75 4.18 4.51 1xl4B1 ILE 150 HB -0.84 -0.11 0.12 -0.04 1.89 1.02 1xl4B1 ILE 150 HG12 -0.56 0.07 -0.10 -0.04 1.49 0.87 1xl4B1 ILE 150 HG13 -0.90 -0.08 -0.46 -0.04 1.21 -0.27 1xl4B1 ILE 150 HG23 -0.32 -0.01 -0.21 -0.04 0.93 0.35 1xl4B1 ILE 150 HD13 -1.48 -0.00 -0.15 -0.04 0.88 -0.79 1xl4B1 SER 151 H -0.19 0.58 0.26 -0.55 8.46 8.57 1xl4B1 SER 151 HA -0.11 0.06 0.69 -0.75 4.49 4.38 1xl4B1 SER 151 HB2 -0.46 -0.06 0.08 -0.04 3.95 3.47 1xl4B1 SER 151 HB3 -0.47 0.10 -0.21 -0.04 3.93 3.31 1xl4B1 ASP 152 H 0.02 0.12 0.11 -0.55 8.40 8.10 1xl4B1 ASP 152 HA 0.04 0.31 0.41 -0.75 4.63 4.64 1xl4B1 ASP 152 HB2 0.08 -0.00 0.07 -0.04 2.71 2.81 1xl4B1 ASP 152 HB3 0.04 -0.08 -0.17 -0.04 2.70 2.45 1xl4B1 PHE 153 H 0.12 0.76 0.29 -0.55 8.34 8.96 1xl4B1 PHE 153 HA 0.02 0.10 0.70 -0.75 4.62 4.69 1xl4B1 PHE 153 HB2 0.00 0.08 -0.09 -0.04 3.15 3.10 1xl4B1 PHE 153 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 1xl4B1 PHE 153 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 1xl4B1 PHE 153 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 1xl4B1 PHE 153 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 1xl4B1 GLU 154 H -0.58 0.18 0.10 -0.55 8.60 7.74 1xl4B1 GLU 154 HA -0.30 0.04 0.33 -0.75 4.29 3.60 1xl4B1 GLU 154 HB2 -0.19 0.14 -0.12 -0.04 2.09 1.89 1xl4B1 GLU 154 HB3 -0.18 0.02 0.21 -0.04 1.99 2.00 1xl4B1 GLU 154 HG2 -2.04 -0.07 -0.09 -0.04 2.34 0.10 1xl4B1 GLU 154 HG3 -0.33 0.04 -0.03 -0.04 2.34 1.98 1xl4B1 GLY 155 H -0.07 0.01 -0.42 -0.55 8.43 7.40 1xl4B1 GLY 155 HA2 -0.02 -0.03 0.22 -0.51 4.01 3.68 1xl4B1 GLY 155 HA3 -0.03 0.13 0.44 -0.51 4.01 4.04 1xl4B1 LYS 156 H 0.02 0.51 -0.24 -0.55 8.42 8.15 1xl4B1 LYS 156 HA 0.03 0.24 0.99 -0.75 4.32 4.82 1xl4B1 LYS 156 HB2 0.04 -0.02 -0.09 -0.04 1.87 1.75 1xl4B1 LYS 156 HB3 0.03 0.10 -0.01 -0.04 1.79 1.86 1xl4B1 LYS 156 HG2 0.03 0.05 -0.18 -0.04 1.46 1.31 1xl4B1 LYS 156 HG3 0.02 0.09 -0.21 -0.04 1.46 1.32 1xl4B1 LYS 156 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.55 1xl4B1 LYS 156 HD3 0.02 -0.01 -0.15 -0.04 1.68 1.49 1xl4B1 LYS 156 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1xl4B1 LYS 156 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 1xl4B1 PRO 157 HA -0.01 -0.01 0.17 -0.51 4.44 4.08 1xl4B1 PRO 157 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 1xl4B1 PRO 157 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1xl4B1 PRO 157 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 1xl4B1 PRO 157 HG3 0.02 0.01 -0.00 -0.04 2.03 2.02 1xl4B1 PRO 157 HD2 0.04 0.20 0.24 -0.04 3.68 4.12 1xl4B1 PRO 157 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 1xl4B1 THR 158 H -0.06 0.40 0.18 -0.55 8.28 8.24 1xl4B1 THR 158 HA -0.09 0.17 1.00 -0.75 4.39 4.72 1xl4B1 THR 158 HB 0.00 0.08 0.03 -0.04 4.32 4.39 1xl4B1 THR 158 HG23 -0.06 0.00 -0.42 -0.04 1.22 0.71 1xl4B1 LEU 159 H -0.08 0.55 0.30 -0.55 8.37 8.60 1xl4B1 LEU 159 HA -0.27 0.28 0.89 -0.75 4.35 4.49 1xl4B1 LEU 159 HB2 -0.16 -0.03 0.07 -0.04 1.64 1.48 1xl4B1 LEU 159 HB3 0.04 -0.03 0.18 -0.04 1.64 1.79 1xl4B1 LEU 159 HG -0.27 0.03 -0.23 -0.04 1.64 1.12 1xl4B1 LEU 159 HD13 -0.58 0.03 -0.06 -0.04 0.93 0.28 1xl4B1 LEU 159 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.31 1xl4B1 MET 160 H -0.22 0.57 0.45 -0.55 8.47 8.73 1xl4B1 MET 160 HA -0.08 0.38 1.06 -0.75 4.52 5.13 1xl4B1 MET 160 HB2 0.07 -0.09 -0.09 -0.04 2.15 2.00 1xl4B1 MET 160 HB3 0.02 0.03 0.04 -0.04 2.03 2.08 1xl4B1 MET 160 HG2 -0.10 -0.02 -0.33 -0.04 2.63 2.14 1xl4B1 MET 160 HG3 -0.11 0.08 -0.56 -0.04 2.56 1.92 1xl4B1 MET 160 HE3 -0.04 0.00 -0.15 -0.04 2.10 1.87 1xl4B1 MET 161 H -0.05 0.67 0.43 -0.55 8.47 8.97 1xl4B1 MET 161 HA 0.14 0.15 0.58 -0.75 4.52 4.63 1xl4B1 MET 161 HB2 -0.05 0.04 0.14 -0.04 2.15 2.24 1xl4B1 MET 161 HB3 -0.26 0.09 -0.03 -0.04 2.03 1.79 1xl4B1 MET 161 HG2 -0.04 0.01 -0.19 -0.04 2.63 2.38 1xl4B1 MET 161 HG3 -0.10 -0.00 -0.15 -0.04 2.56 2.27 1xl4B1 MET 161 HE3 0.35 0.02 -0.11 -0.04 2.10 2.32 1xl4B1 ARG 162 H -0.28 0.25 0.30 -0.55 8.46 8.17 1xl4B1 ARG 162 HA -0.22 0.17 0.94 -0.75 4.34 4.49 1xl4B1 ARG 162 HB2 -0.18 -0.02 0.01 -0.04 1.90 1.68 1xl4B1 ARG 162 HB3 -0.48 -0.02 -0.05 -0.04 1.80 1.21 1xl4B1 ARG 162 HG2 -1.53 -0.04 -0.03 -0.04 1.67 0.03 1xl4B1 ARG 162 HG3 -1.42 0.01 -0.13 -0.04 1.67 0.09 1xl4B1 ARG 162 HD2 -0.50 -0.06 -0.12 -0.04 3.22 2.49 1xl4B1 ARG 162 HD3 -0.77 -0.05 -0.12 -0.04 3.22 2.24 1xl4B1 LEU 163 H 0.04 0.55 0.38 -0.55 8.37 8.79 1xl4B1 LEU 163 HA 0.01 0.41 1.08 -0.75 4.35 5.09 1xl4B1 LEU 163 HB2 -0.09 -0.06 -0.08 -0.04 1.64 1.37 1xl4B1 LEU 163 HB3 -0.39 0.04 -0.08 -0.04 1.64 1.17 1xl4B1 LEU 163 HG -0.32 -0.08 -0.26 -0.04 1.64 0.93 1xl4B1 LEU 163 HD13 -0.65 -0.00 -0.19 -0.04 0.93 0.05 1xl4B1 LEU 163 HD23 -0.64 0.02 -0.20 -0.04 0.89 0.03 1xl4B1 ALA 164 H -0.22 0.49 0.30 -0.55 8.40 8.43 1xl4B1 ALA 164 HA -0.04 0.31 1.10 -0.75 4.34 4.96 1xl4B1 ALA 164 HB3 -0.68 -0.01 -0.07 -0.04 1.41 0.61 1xl4B1 ASN 165 H -0.40 0.76 0.22 -0.55 8.53 8.57 1xl4B1 ASN 165 HA -0.10 0.10 0.73 -0.75 4.76 4.73 1xl4B1 ASN 165 HB2 -0.97 -0.15 -0.15 -0.04 2.88 1.57 1xl4B1 ASN 165 HB3 -0.48 0.23 0.06 -0.04 2.79 2.56 1xl4B1 ASN 165 HD21 -0.19 0.45 0.12 -0.04 7.03 7.37 1xl4B1 ASN 165 HD22 -0.33 -0.10 0.06 -0.04 7.74 7.34 1xl4B1 LEU 166 H -0.06 0.61 0.31 -0.55 8.37 8.68 1xl4B1 LEU 166 HA -0.12 0.06 0.50 -0.75 4.35 4.05 1xl4B1 LEU 166 HB2 -0.01 0.08 0.03 -0.04 1.64 1.70 1xl4B1 LEU 166 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.63 1xl4B1 LEU 166 HG -0.13 0.04 -0.14 -0.04 1.64 1.36 1xl4B1 LEU 166 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1xl4B1 LEU 166 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.60 1xl4B1 ARG 167 H -0.02 0.19 -0.28 -0.55 8.46 7.80 1xl4B1 ARG 167 HA -0.01 0.16 0.93 -0.75 4.34 4.67 1xl4B1 ARG 167 HB2 0.17 0.12 0.03 -0.04 1.90 2.18 1xl4B1 ARG 167 HB3 0.05 -0.21 0.15 -0.04 1.80 1.75 1xl4B1 ARG 167 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 1xl4B1 ARG 167 HG3 0.10 -0.02 -0.19 -0.04 1.67 1.52 1xl4B1 ARG 167 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1xl4B1 ARG 167 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.12 1xl4B1 ILE 168 H -0.02 0.07 0.18 -0.55 8.25 7.93 1xl4B1 ILE 168 HA -0.06 0.20 0.64 -0.75 4.18 4.21 1xl4B1 ILE 168 HB -0.03 -0.04 0.13 -0.04 1.89 1.90 1xl4B1 ILE 168 HG12 -0.05 0.05 0.01 -0.04 1.49 1.46 1xl4B1 ILE 168 HG13 -0.04 -0.02 -0.00 -0.04 1.21 1.11 1xl4B1 ILE 168 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1xl4B1 ILE 168 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1xl4B1 GLU 169 H 0.00 -0.05 0.00 -0.55 8.60 8.01 1xl4B1 GLU 169 HA -0.03 0.04 0.43 -0.75 4.29 3.97 1xl4B1 GLU 169 HB2 0.20 -0.00 0.05 -0.04 2.09 2.31 1xl4B1 GLU 169 HB3 0.03 -0.07 0.06 -0.04 1.99 1.96 1xl4B1 GLU 169 HG2 -0.10 0.04 0.03 -0.04 2.34 2.26 1xl4B1 GLU 169 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1xl4B1 GLN 170 H -0.05 0.03 0.21 -0.55 8.47 8.11 1xl4B1 GLN 170 HA -0.14 0.36 0.82 -0.75 4.36 4.64 1xl4B1 GLN 170 HB2 -0.03 -0.08 0.01 -0.04 2.15 2.01 1xl4B1 GLN 170 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.96 1xl4B1 GLN 170 HG2 -0.08 0.17 -0.04 -0.04 2.40 2.41 1xl4B1 GLN 170 HG3 -0.05 -0.07 0.10 -0.04 2.39 2.33 1xl4B1 GLN 170 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1xl4B1 GLN 170 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1xl4B1 ILE 171 H 0.00 0.61 0.29 -0.55 8.25 8.61 1xl4B1 ILE 171 HA -0.04 0.19 0.94 -0.75 4.18 4.52 1xl4B1 ILE 171 HB 0.40 -0.06 0.06 -0.04 1.89 2.26 1xl4B1 ILE 171 HG12 -0.44 -0.05 -0.21 -0.04 1.49 0.75 1xl4B1 ILE 171 HG13 -0.21 0.05 -0.20 -0.04 1.21 0.82 1xl4B1 ILE 171 HG23 0.22 -0.00 -0.45 -0.04 0.93 0.66 1xl4B1 ILE 171 HD13 0.44 0.02 -0.17 -0.04 0.88 1.14 1xl4B1 ILE 172 H 0.13 0.99 0.34 -0.55 8.25 9.16 1xl4B1 ILE 172 HA 0.05 0.25 0.91 -0.75 4.18 4.64 1xl4B1 ILE 172 HB 0.14 -0.02 0.14 -0.04 1.89 2.11 1xl4B1 ILE 172 HG12 0.13 0.03 -0.03 -0.04 1.49 1.58 1xl4B1 ILE 172 HG13 0.06 -0.01 -0.00 -0.04 1.21 1.22 1xl4B1 ILE 172 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 1xl4B1 ILE 172 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 1xl4B1 GLU 173 H 0.01 0.52 0.33 -0.55 8.60 8.92 1xl4B1 GLU 173 HA -0.01 0.01 0.35 -0.75 4.29 3.89 1xl4B1 GLU 173 HB2 0.02 0.05 -0.19 -0.04 2.09 1.93 1xl4B1 GLU 173 HB3 -0.00 -0.00 0.18 -0.04 1.99 2.12 1xl4B1 GLU 173 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 1xl4B1 GLU 173 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1xl4B1 ALA 174 H 0.01 0.44 0.01 -0.55 8.40 8.32 1xl4B1 ALA 174 HA -0.21 0.31 0.78 -0.75 4.34 4.47 1xl4B1 ALA 174 HB3 0.17 -0.03 -0.06 -0.04 1.41 1.45 1xl4B1 ASP 175 H -0.32 0.78 0.47 -0.55 8.40 8.79 1xl4B1 ASP 175 HA 0.09 0.27 1.09 -0.75 4.63 5.31 1xl4B1 ASP 175 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 1xl4B1 ASP 175 HB3 -0.01 -0.00 -0.04 -0.04 2.70 2.61 1xl4B1 VAL 176 H -0.04 0.59 0.34 -0.55 8.24 8.58 1xl4B1 VAL 176 HA -0.00 0.42 1.14 -0.75 4.13 4.93 1xl4B1 VAL 176 HB -0.36 -0.03 -0.15 -0.04 2.12 1.54 1xl4B1 VAL 176 HG13 -0.52 0.00 -0.04 -0.04 0.97 0.37 1xl4B1 VAL 176 HG23 -0.15 -0.02 -0.18 -0.04 0.95 0.56 1xl4B1 HIS 177 H 0.12 0.50 0.36 -0.55 8.41 8.85 1xl4B1 HIS 177 HA 0.03 0.19 0.92 -0.75 4.63 5.02 1xl4B1 HIS 177 HB2 0.05 -0.02 0.10 -0.04 3.26 3.35 1xl4B1 HIS 177 HB3 0.05 -0.01 -0.07 -0.04 3.20 3.13 1xl4B1 HIS 177 HD2 0.03 0.02 -0.23 -0.04 6.97 6.74 1xl4B1 HIS 177 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 1xl4B1 LEU 178 H 0.10 0.29 0.13 -0.55 8.37 8.34 1xl4B1 LEU 178 HA 0.13 0.31 0.97 -0.75 4.35 5.00 1xl4B1 LEU 178 HB2 0.02 -0.01 -0.11 -0.04 1.64 1.50 1xl4B1 LEU 178 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 1xl4B1 LEU 178 HG 0.12 -0.04 -0.22 -0.04 1.64 1.45 1xl4B1 LEU 178 HD13 0.13 0.04 -0.15 -0.04 0.93 0.90 1xl4B1 LEU 178 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.61 1xl4B1 VAL 179 H 0.15 0.89 0.31 -0.55 8.24 9.03 1xl4B1 VAL 179 HA 0.11 0.30 1.23 -0.75 4.13 5.01 1xl4B1 VAL 179 HB 0.13 -0.04 0.07 -0.04 2.12 2.24 1xl4B1 VAL 179 HG13 0.21 0.00 -0.27 -0.04 0.97 0.87 1xl4B1 VAL 179 HG23 0.12 -0.00 -0.22 -0.04 0.95 0.80 1xl4B1 LEU 180 H 0.05 0.63 0.38 -0.55 8.37 8.88 1xl4B1 LEU 180 HA -0.48 0.26 0.95 -0.75 4.35 4.33 1xl4B1 LEU 180 HB2 -0.18 -0.03 0.04 -0.04 1.64 1.43 1xl4B1 LEU 180 HB3 -0.04 -0.02 0.19 -0.04 1.64 1.73 1xl4B1 LEU 180 HG -0.19 0.02 -0.59 -0.04 1.64 0.84 1xl4B1 LEU 180 HD13 -0.69 0.05 -0.05 -0.04 0.93 0.20 1xl4B1 LEU 180 HD23 -0.21 -0.02 -0.17 -0.04 0.89 0.45 1xl4B1 VAL 181 H -0.37 0.71 0.37 -0.55 8.24 8.41 1xl4B1 VAL 181 HA -0.36 0.38 1.10 -0.75 4.13 4.49 1xl4B1 VAL 181 HB -0.26 -0.03 0.11 -0.04 2.12 1.89 1xl4B1 VAL 181 HG13 -0.66 0.01 -0.15 -0.04 0.97 0.13 1xl4B1 VAL 181 HG23 -0.30 -0.00 -0.22 -0.04 0.95 0.39 1xl4B1 ARG 182 H -0.18 0.55 0.29 -0.55 8.46 8.56 1xl4B1 ARG 182 HA -0.11 0.30 0.54 -0.75 4.34 4.32 1xl4B1 ARG 182 HB2 -0.08 0.09 0.03 -0.04 1.90 1.90 1xl4B1 ARG 182 HB3 -0.15 -0.10 -0.23 -0.04 1.80 1.28 1xl4B1 ARG 182 HG2 -0.07 -0.03 -0.15 -0.04 1.67 1.38 1xl4B1 ARG 182 HG3 -0.08 0.03 -0.44 -0.04 1.67 1.14 1xl4B1 ARG 182 HD2 -0.07 0.03 -0.09 -0.04 3.22 3.05 1xl4B1 ARG 182 HD3 -0.11 -0.07 -0.14 -0.04 3.22 2.86 1xl4B1 SER 183 H -0.04 0.84 0.28 -0.55 8.46 9.00 1xl4B1 SER 183 HA -0.16 0.16 0.79 -0.75 4.49 4.52 1xl4B1 SER 183 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1xl4B1 SER 183 HB3 -0.04 -0.03 -0.07 -0.04 3.93 3.74 1xl4B1 GLU 184 H -0.44 0.69 0.44 -0.55 8.60 8.74 1xl4B1 GLU 184 HA -0.14 0.15 0.85 -0.75 4.29 4.40 1xl4B1 GLU 184 HB2 -0.47 -0.02 0.01 -0.04 2.09 1.57 1xl4B1 GLU 184 HB3 -0.16 0.00 0.04 -0.04 1.99 1.82 1xl4B1 GLU 184 HG2 -0.07 0.04 -0.06 -0.04 2.34 2.21 1xl4B1 GLU 184 HG3 -0.12 -0.02 -0.61 -0.04 2.34 1.56 1xl4B1 ILE 185 H -0.07 0.17 0.14 -0.55 8.25 7.94 1xl4B1 ILE 185 HA 0.00 0.28 0.98 -0.75 4.18 4.69 1xl4B1 ILE 185 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 1xl4B1 ILE 185 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.27 1xl4B1 ILE 185 HG13 -0.04 -0.10 -0.10 -0.04 1.21 0.93 1xl4B1 ILE 185 HG23 0.04 0.05 -0.26 -0.04 0.93 0.72 1xl4B1 ILE 185 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1xl4B1 SER 186 H 0.23 0.83 0.21 -0.55 8.46 9.19 1xl4B1 SER 186 HA 0.22 0.14 0.50 -0.75 4.49 4.59 1xl4B1 SER 186 HB2 0.11 -0.07 0.18 -0.04 3.95 4.13 1xl4B1 SER 186 HB3 0.35 0.13 0.10 -0.04 3.93 4.46 1xl4B1 GLN 187 H 0.07 0.14 0.18 -0.55 8.47 8.32 1xl4B1 GLN 187 HA 0.05 0.19 0.54 -0.75 4.36 4.38 1xl4B1 GLN 187 HB2 0.04 -0.05 0.16 -0.04 2.15 2.25 1xl4B1 GLN 187 HB3 0.03 0.05 0.03 -0.04 2.02 2.08 1xl4B1 GLN 187 HG2 0.04 0.05 0.05 -0.04 2.40 2.50 1xl4B1 GLN 187 HG3 0.05 -0.01 0.07 -0.04 2.39 2.46 1xl4B1 GLN 187 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 1xl4B1 GLN 187 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 1xl4B1 GLU 188 H 0.04 0.04 -0.04 -0.55 8.60 8.10 1xl4B1 GLU 188 HA 0.02 0.13 0.37 -0.75 4.29 4.06 1xl4B1 GLU 188 HB2 0.02 -0.07 0.02 -0.04 2.09 2.02 1xl4B1 GLU 188 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 1xl4B1 GLU 188 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1xl4B1 GLU 188 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 1xl4B1 GLY 189 H 0.05 0.19 -1.43 -0.55 8.43 6.69 1xl4B1 GLY 189 HA2 0.04 0.11 0.17 -0.51 4.01 3.82 1xl4B1 GLY 189 HA3 0.03 0.10 0.41 -0.51 4.01 4.04 1xl4B1 MET 190 H 0.08 -0.08 -0.46 -0.55 8.47 7.46 1xl4B1 MET 190 HA 0.07 0.15 0.56 -0.75 4.52 4.55 1xl4B1 MET 190 HB2 0.05 0.06 -0.03 -0.04 2.15 2.19 1xl4B1 MET 190 HB3 0.10 -0.13 0.02 -0.04 2.03 1.98 1xl4B1 MET 190 HG2 0.24 0.00 -0.52 -0.04 2.63 2.30 1xl4B1 MET 190 HG3 0.09 0.05 -0.05 -0.04 2.56 2.61 1xl4B1 MET 190 HE3 -0.18 -0.02 -0.09 -0.04 2.10 1.77 1xl4B1 VAL 191 H 0.08 0.18 0.18 -0.55 8.24 8.14 1xl4B1 VAL 191 HA 0.01 0.34 1.00 -0.75 4.13 4.72 1xl4B1 VAL 191 HB 0.03 -0.05 0.16 -0.04 2.12 2.22 1xl4B1 VAL 191 HG13 -0.03 0.00 -0.22 -0.04 0.97 0.69 1xl4B1 VAL 191 HG23 0.01 0.01 -0.11 -0.04 0.95 0.83 1xl4B1 PHE 192 H -0.35 0.62 0.34 -0.55 8.34 8.40 1xl4B1 PHE 192 HA 0.01 0.15 0.81 -0.75 4.62 4.84 1xl4B1 PHE 192 HB2 0.02 0.00 0.05 -0.04 3.15 3.19 1xl4B1 PHE 192 HB3 0.01 -0.02 -0.21 -0.04 3.06 2.81 1xl4B1 PHE 192 HD2 0.03 0.11 -0.31 -0.04 7.28 7.07 1xl4B1 PHE 192 HE2 0.03 -0.05 -0.15 -0.04 7.38 7.17 1xl4B1 PHE 192 HZ 0.03 -0.01 -0.12 -0.04 7.32 7.17 1xl4B1 ARG 193 H 0.17 0.13 0.13 -0.55 8.46 8.34 1xl4B1 ARG 193 HA -0.13 0.23 0.67 -0.75 4.34 4.36 1xl4B1 ARG 193 HB2 0.07 -0.05 0.13 -0.04 1.90 2.01 1xl4B1 ARG 193 HB3 -0.19 0.05 -0.08 -0.04 1.80 1.54 1xl4B1 ARG 193 HG2 -0.01 -0.07 -0.04 -0.04 1.67 1.51 1xl4B1 ARG 193 HG3 -0.04 0.00 -0.04 -0.04 1.67 1.55 1xl4B1 ARG 193 HD2 -0.11 0.09 -0.36 -0.04 3.22 2.80 1xl4B1 ARG 193 HD3 -0.07 -0.01 -0.16 -0.04 3.22 2.94 1xl4B1 ARG 194 H -0.17 0.75 0.43 -0.55 8.46 8.92 1xl4B1 ARG 194 HA 0.26 0.09 0.87 -0.75 4.34 4.80 1xl4B1 ARG 194 HB2 -0.14 -0.04 -0.01 -0.04 1.90 1.67 1xl4B1 ARG 194 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 1xl4B1 ARG 194 HG2 -0.11 0.01 -0.11 -0.04 1.67 1.41 1xl4B1 ARG 194 HG3 0.00 -0.02 0.11 -0.04 1.67 1.73 1xl4B1 ARG 194 HD2 0.29 -0.03 -0.06 -0.04 3.22 3.38 1xl4B1 ARG 194 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 1xl4B1 PHE 195 H 0.28 0.14 0.20 -0.55 8.34 8.40 1xl4B1 PHE 195 HA 0.01 0.32 0.96 -0.75 4.62 5.16 1xl4B1 PHE 195 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.12 1xl4B1 PHE 195 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.90 1xl4B1 PHE 195 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 1xl4B1 PHE 195 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 1xl4B1 PHE 195 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1xl4B1 HIS 196 H 0.16 0.43 0.21 -0.55 8.41 8.66 1xl4B1 HIS 196 HA 0.08 0.14 0.82 -0.75 4.63 4.91 1xl4B1 HIS 196 HB2 -0.01 -0.05 0.17 -0.04 3.26 3.33 1xl4B1 HIS 196 HB3 0.03 0.01 -0.04 -0.04 3.20 3.15 1xl4B1 HIS 196 HD2 -0.04 0.11 -0.41 -0.04 6.97 6.58 1xl4B1 HIS 196 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.72 1xl4B1 ASP 197 H 0.09 0.19 0.07 -0.55 8.40 8.21 1xl4B1 ASP 197 HA 0.12 0.08 0.63 -0.75 4.63 4.71 1xl4B1 ASP 197 HB2 0.07 -0.02 0.08 -0.04 2.71 2.80 1xl4B1 ASP 197 HB3 0.09 -0.01 0.18 -0.04 2.70 2.92 1xl4B1 LEU 198 H 0.05 0.70 0.44 -0.55 8.37 9.01 1xl4B1 LEU 198 HA -0.02 0.01 0.55 -0.75 4.35 4.14 1xl4B1 LEU 198 HB2 -0.15 0.04 0.11 -0.04 1.64 1.59 1xl4B1 LEU 198 HB3 -0.93 0.00 -0.02 -0.04 1.64 0.65 1xl4B1 LEU 198 HG -0.02 0.11 0.10 -0.04 1.64 1.79 1xl4B1 LEU 198 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1xl4B1 LEU 198 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1xl4B1 THR 199 H 0.17 0.09 0.17 -0.55 8.28 8.16 1xl4B1 THR 199 HA 0.12 0.03 0.48 -0.75 4.39 4.26 1xl4B1 THR 199 HB 0.22 -0.03 0.16 -0.04 4.32 4.63 1xl4B1 THR 199 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 1xl4B1 LEU 200 H 0.09 0.10 0.21 -0.55 8.37 8.22 1xl4B1 LEU 200 HA 0.12 0.36 0.97 -0.75 4.35 5.05 1xl4B1 LEU 200 HB2 0.07 -0.10 -0.17 -0.04 1.64 1.40 1xl4B1 LEU 200 HB3 0.07 -0.01 0.04 -0.04 1.64 1.70 1xl4B1 LEU 200 HG 0.03 0.10 0.03 -0.04 1.64 1.75 1xl4B1 LEU 200 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1xl4B1 LEU 200 HD23 0.05 -0.02 -0.33 -0.04 0.89 0.55 1xl4B1 THR 201 H 0.08 0.43 0.30 -0.55 8.28 8.54 1xl4B1 THR 201 HA 0.09 0.06 0.49 -0.75 4.39 4.28 1xl4B1 THR 201 HB 0.11 -0.01 0.08 -0.04 4.32 4.45 1xl4B1 THR 201 HG23 0.10 0.02 0.02 -0.04 1.22 1.31 1xl4B1 ARG 202 H 0.14 0.16 -0.10 -0.55 8.46 8.10 1xl4B1 ARG 202 HA 0.11 0.10 0.64 -0.75 4.34 4.45 1xl4B1 ARG 202 HB2 0.10 0.07 -0.08 -0.04 1.90 1.95 1xl4B1 ARG 202 HB3 0.26 -0.03 0.05 -0.04 1.80 2.04 1xl4B1 ARG 202 HG2 0.21 -0.03 -0.33 -0.04 1.67 1.47 1xl4B1 ARG 202 HG3 0.05 0.01 0.10 -0.04 1.67 1.79 1xl4B1 ARG 202 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 1xl4B1 ARG 202 HD3 -0.30 -0.05 -0.05 -0.04 3.22 2.77 1xl4B1 SER 203 H 0.12 0.10 0.15 -0.55 8.46 8.29 1xl4B1 SER 203 HA 0.19 0.21 0.98 -0.75 4.49 5.12 1xl4B1 SER 203 HB2 -0.10 0.18 0.22 -0.04 3.95 4.21 1xl4B1 SER 203 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 1xl4B1 ARG 204 H 0.12 0.01 0.16 -0.55 8.46 8.20 1xl4B1 ARG 204 HA 0.13 0.38 1.07 -0.75 4.34 5.16 1xl4B1 ARG 204 HB2 0.03 -0.00 -0.03 -0.04 1.90 1.87 1xl4B1 ARG 204 HB3 0.02 -0.05 0.11 -0.04 1.80 1.83 1xl4B1 ARG 204 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.54 1xl4B1 ARG 204 HG3 -0.02 -0.06 -0.25 -0.04 1.67 1.30 1xl4B1 ARG 204 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.05 1xl4B1 ARG 204 HD3 0.03 0.07 -0.06 -0.04 3.22 3.21 1xl4B1 SER 205 H -0.04 0.84 0.18 -0.55 8.46 8.89 1xl4B1 SER 205 HA -0.30 0.18 0.83 -0.75 4.49 4.44 1xl4B1 SER 205 HB2 -1.57 0.03 -0.19 -0.04 3.95 2.18 1xl4B1 SER 205 HB3 -0.58 0.01 -0.01 -0.04 3.93 3.31 1xl4B1 PRO 206 HA -0.03 0.00 0.57 -0.51 4.44 4.47 1xl4B1 PRO 206 HB2 -0.05 0.03 0.09 -0.04 2.28 2.31 1xl4B1 PRO 206 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1xl4B1 PRO 206 HG2 -0.05 0.06 0.07 -0.04 2.03 2.07 1xl4B1 PRO 206 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 1xl4B1 PRO 206 HD2 -0.12 0.11 0.20 -0.04 3.68 3.83 1xl4B1 PRO 206 HD3 -0.11 0.25 0.01 -0.04 3.65 3.76 1xl4B1 ILE 207 H -0.07 0.17 -0.17 -0.55 8.25 7.63 1xl4B1 ILE 207 HA 0.03 0.29 0.87 -0.75 4.18 4.61 1xl4B1 ILE 207 HB -0.03 -0.04 0.08 -0.04 1.89 1.85 1xl4B1 ILE 207 HG12 -0.00 0.10 -0.03 -0.04 1.49 1.52 1xl4B1 ILE 207 HG13 -0.02 -0.13 -0.54 -0.04 1.21 0.48 1xl4B1 ILE 207 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.64 1xl4B1 ILE 207 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 1xl4B1 PHE 208 H 0.17 0.80 0.21 -0.55 8.34 8.97 1xl4B1 PHE 208 HA -0.06 0.05 0.69 -0.75 4.62 4.54 1xl4B1 PHE 208 HB2 0.14 0.00 -0.05 -0.04 3.15 3.21 1xl4B1 PHE 208 HB3 0.13 -0.00 0.14 -0.04 3.06 3.29 1xl4B1 PHE 208 HD2 0.13 -0.00 -0.16 -0.04 7.28 7.20 1xl4B1 PHE 208 HE2 0.03 0.01 -0.45 -0.04 7.38 6.92 1xl4B1 PHE 208 HZ -0.08 -0.06 -0.67 -0.04 7.32 6.47 1xl4B1 SER 209 H -0.16 0.05 0.13 -0.55 8.46 7.93 1xl4B1 SER 209 HA -0.24 0.29 1.10 -0.75 4.49 4.88 1xl4B1 SER 209 HB2 -0.08 -0.07 0.07 -0.04 3.95 3.83 1xl4B1 SER 209 HB3 -0.10 0.06 -0.01 -0.04 3.93 3.84 1xl4B1 LEU 210 H -0.20 -0.01 0.12 -0.55 8.37 7.73 1xl4B1 LEU 210 HA -0.24 0.36 1.07 -0.75 4.35 4.78 1xl4B1 LEU 210 HB2 0.11 -0.15 0.28 -0.04 1.64 1.83 1xl4B1 LEU 210 HB3 -0.13 0.01 0.08 -0.04 1.64 1.56 1xl4B1 LEU 210 HG -0.05 -0.11 -0.16 -0.04 1.64 1.28 1xl4B1 LEU 210 HD13 0.19 0.00 -0.00 -0.04 0.93 1.08 1xl4B1 LEU 210 HD23 -0.08 0.06 -0.07 -0.04 0.89 0.75 1xl4B1 SER 211 H 0.16 0.14 0.24 -0.55 8.46 8.46 1xl4B1 SER 211 HA 0.18 0.42 1.10 -0.75 4.49 5.43 1xl4B1 SER 211 HB2 -0.03 -0.04 -0.09 -0.04 3.95 3.76 1xl4B1 SER 211 HB3 0.29 -0.06 -0.01 -0.04 3.93 4.11 1xl4B1 TRP 212 H 0.38 0.43 0.23 -0.55 7.97 8.47 1xl4B1 TRP 212 HA 0.13 0.07 0.67 -0.75 4.62 4.74 1xl4B1 TRP 212 HB2 0.40 0.05 -0.27 -0.04 3.23 3.37 1xl4B1 TRP 212 HB3 0.13 -0.02 -0.04 -0.04 3.23 3.26 1xl4B1 TRP 212 HD1 0.01 0.01 -0.22 -0.04 7.22 6.99 1xl4B1 TRP 212 HE1 -0.01 0.06 -0.15 -0.04 10.20 10.06 1xl4B1 TRP 212 HE3 -0.73 -0.03 -0.22 -0.04 7.59 6.56 1xl4B1 TRP 212 HZ2 -0.03 0.03 -0.52 -0.04 7.44 6.88 1xl4B1 TRP 212 HZ3 -0.07 -0.01 -0.34 -0.04 7.13 6.67 1xl4B1 TRP 212 HH2 -0.06 0.18 -0.44 -0.04 7.19 6.83 1xl4B1 THR 213 H 0.35 0.19 0.10 -0.55 8.28 8.37 1xl4B1 THR 213 HA -0.10 0.18 1.03 -0.75 4.39 4.74 1xl4B1 THR 213 HB 0.03 -0.02 0.15 -0.04 4.32 4.43 1xl4B1 THR 213 HG23 -0.07 0.02 -0.14 -0.04 1.22 0.99 1xl4B1 VAL 214 H -0.22 0.46 0.31 -0.55 8.24 8.24 1xl4B1 VAL 214 HA -0.13 0.09 0.68 -0.75 4.13 4.01 1xl4B1 VAL 214 HB -0.25 -0.02 0.04 -0.04 2.12 1.86 1xl4B1 VAL 214 HG13 -0.15 0.01 -0.23 -0.04 0.97 0.56 1xl4B1 VAL 214 HG23 -0.95 0.02 -0.16 -0.04 0.95 -0.18 1xl4B1 MET 215 H -0.01 0.14 0.25 -0.55 8.47 8.30 1xl4B1 MET 215 HA -0.06 0.40 1.19 -0.75 4.52 5.30 1xl4B1 MET 215 HB2 -0.10 -0.09 0.03 -0.04 2.15 1.95 1xl4B1 MET 215 HB3 -0.12 0.03 -0.09 -0.04 2.03 1.80 1xl4B1 MET 215 HG2 -0.17 0.03 -0.30 -0.04 2.63 2.15 1xl4B1 MET 215 HG3 -0.13 0.06 -0.35 -0.04 2.56 2.10 1xl4B1 MET 215 HE3 -0.28 -0.00 0.00 -0.04 2.10 1.78 1xl4B1 HIS 216 H 0.02 0.79 0.28 -0.55 8.41 8.96 1xl4B1 HIS 216 HA 0.02 0.36 1.05 -0.75 4.63 5.30 1xl4B1 HIS 216 HB2 0.00 0.01 -0.11 -0.04 3.26 3.13 1xl4B1 HIS 216 HB3 -0.04 -0.08 0.17 -0.04 3.20 3.21 1xl4B1 HIS 216 HD2 -0.00 -0.07 -0.07 -0.04 6.97 6.78 1xl4B1 HIS 216 HE1 0.08 -0.07 0.04 -0.04 7.75 7.76 1xl4B1 PRO 217 HA -0.09 0.10 0.55 -0.51 4.44 4.49 1xl4B1 PRO 217 HB2 -0.04 -0.05 0.07 -0.04 2.28 2.22 1xl4B1 PRO 217 HB3 0.01 0.06 -0.01 -0.04 2.02 2.05 1xl4B1 PRO 217 HG2 0.06 0.04 -0.01 -0.04 2.03 2.08 1xl4B1 PRO 217 HG3 0.08 0.02 -0.07 -0.04 2.03 2.03 1xl4B1 PRO 217 HD2 0.02 0.19 0.12 -0.04 3.68 3.97 1xl4B1 PRO 217 HD3 0.03 0.13 -0.09 -0.04 3.65 3.68 1xl4B1 ILE 218 H -0.12 0.65 0.32 -0.55 8.25 8.55 1xl4B1 ILE 218 HA -0.17 0.04 0.66 -0.75 4.18 3.96 1xl4B1 ILE 218 HB 0.00 0.09 0.19 -0.04 1.89 2.13 1xl4B1 ILE 218 HG12 0.05 -0.06 -0.10 -0.04 1.49 1.33 1xl4B1 ILE 218 HG13 -0.13 0.09 0.02 -0.04 1.21 1.14 1xl4B1 ILE 218 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.87 1xl4B1 ILE 218 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.55 1xl4B1 ASP 219 H -0.05 0.30 0.00 -0.55 8.40 8.10 1xl4B1 ASP 219 HA -0.04 0.22 0.69 -0.75 4.63 4.75 1xl4B1 ASP 219 HB2 -0.04 -0.08 0.17 -0.04 2.71 2.72 1xl4B1 ASP 219 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.71 1xl4B1 HIS 220 H -0.16 0.17 0.15 -0.55 8.41 8.02 1xl4B1 HIS 220 HA -1.42 0.11 0.37 -0.75 4.63 2.94 1xl4B1 HIS 220 HB2 -0.50 -0.04 0.12 -0.04 3.26 2.80 1xl4B1 HIS 220 HB3 -0.43 0.06 0.03 -0.04 3.20 2.81 1xl4B1 HIS 220 HD2 -0.17 0.02 0.03 -0.04 6.97 6.81 1xl4B1 HIS 220 HE1 -0.01 0.01 0.03 -0.04 7.75 7.74 1xl4B1 HIS 221 H -0.15 -0.04 -0.44 -0.55 8.41 7.23 1xl4B1 HIS 221 HA 0.01 0.19 0.59 -0.75 4.63 4.67 1xl4B1 HIS 221 HB2 0.03 -0.03 -0.00 -0.04 3.26 3.22 1xl4B1 HIS 221 HB3 0.05 0.03 0.10 -0.04 3.20 3.33 1xl4B1 HIS 221 HD2 0.02 0.07 -0.07 -0.04 6.97 6.95 1xl4B1 HIS 221 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1xl4B1 SER 222 H 0.03 0.54 -0.29 -0.55 8.46 8.19 1xl4B1 SER 222 HA 0.22 0.14 0.57 -0.75 4.49 4.67 1xl4B1 SER 222 HB2 0.11 0.01 0.17 -0.04 3.95 4.20 1xl4B1 SER 222 HB3 0.17 0.14 0.04 -0.04 3.93 4.23 1xl4B1 PRO 223 HA -0.01 0.15 0.44 -0.51 4.44 4.51 1xl4B1 PRO 223 HB2 -0.21 -0.01 -0.06 -0.04 2.28 1.96 1xl4B1 PRO 223 HB3 -0.65 0.05 0.04 -0.04 2.02 1.42 1xl4B1 PRO 223 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1xl4B1 PRO 223 HG3 0.08 0.10 0.06 -0.04 2.03 2.22 1xl4B1 PRO 223 HD2 0.12 0.03 0.18 -0.04 3.68 3.97 1xl4B1 PRO 223 HD3 0.17 0.20 0.26 -0.04 3.65 4.24 1xl4B1 ILE 224 H 0.16 0.07 -0.29 -0.55 8.25 7.64 1xl4B1 ILE 224 HA 0.08 0.25 0.75 -0.75 4.18 4.51 1xl4B1 ILE 224 HB 0.16 -0.04 0.06 -0.04 1.89 2.03 1xl4B1 ILE 224 HG12 0.27 -0.02 -0.06 -0.04 1.49 1.63 1xl4B1 ILE 224 HG13 0.17 0.02 -0.26 -0.04 1.21 1.10 1xl4B1 ILE 224 HG23 0.20 0.00 -0.15 -0.04 0.93 0.95 1xl4B1 ILE 224 HD13 0.11 0.00 -0.10 -0.04 0.88 0.86 1xl4B1 TYR 225 H 0.21 0.41 -0.63 -0.55 8.29 7.72 1xl4B1 TYR 225 HA 0.01 0.00 0.40 -0.75 4.56 4.22 1xl4B1 TYR 225 HB2 -0.00 0.05 0.01 -0.04 3.06 3.08 1xl4B1 TYR 225 HB3 0.00 0.11 0.05 -0.04 2.98 3.10 1xl4B1 TYR 225 HD2 -0.07 0.07 -0.20 -0.04 7.15 6.91 1xl4B1 TYR 225 HE2 -0.20 -0.00 -0.05 -0.04 6.85 6.55 1xl4B1 GLY 226 H -0.35 0.15 0.18 -0.55 8.43 7.86 1xl4B1 GLY 226 HA2 -0.29 -0.03 0.33 -0.51 4.01 3.51 1xl4B1 GLY 226 HA3 -0.22 0.12 0.50 -0.51 4.01 3.90 1xl4B1 GLU 227 H 0.03 0.37 -0.56 -0.55 8.60 7.89 1xl4B1 GLU 227 HA 0.02 0.05 0.52 -0.75 4.29 4.12 1xl4B1 GLU 227 HB2 0.17 0.11 -0.01 -0.04 2.09 2.32 1xl4B1 GLU 227 HB3 0.14 -0.08 0.00 -0.04 1.99 2.01 1xl4B1 GLU 227 HG2 0.06 0.07 -0.32 -0.04 2.34 2.12 1xl4B1 GLU 227 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.31 1xl4B1 THR 228 H 0.00 0.05 0.20 -0.55 8.28 7.99 1xl4B1 THR 228 HA -0.35 0.27 0.76 -0.75 4.39 4.32 1xl4B1 THR 228 HB -0.34 -0.06 0.18 -0.04 4.32 4.06 1xl4B1 THR 228 HG23 -0.14 0.08 -0.15 -0.04 1.22 0.97 1xl4B1 ASP 229 H -0.88 0.23 0.16 -0.55 8.40 7.36 1xl4B1 ASP 229 HA 0.10 0.14 0.41 -0.75 4.63 4.53 1xl4B1 ASP 229 HB2 -0.94 0.05 0.15 -0.04 2.71 1.92 1xl4B1 ASP 229 HB3 -0.39 -0.02 0.11 -0.04 2.70 2.35 1xl4B1 GLU 230 H -0.20 0.05 -0.18 -0.55 8.60 7.73 1xl4B1 GLU 230 HA -0.07 0.15 0.47 -0.75 4.29 4.09 1xl4B1 GLU 230 HB2 -0.11 0.04 0.08 -0.04 2.09 2.07 1xl4B1 GLU 230 HB3 -0.11 -0.05 0.10 -0.04 1.99 1.89 1xl4B1 GLU 230 HG2 -0.06 0.02 -0.27 -0.04 2.34 1.98 1xl4B1 GLU 230 HG3 -0.06 0.02 0.01 -0.04 2.34 2.26 1xl4B1 THR 231 H -0.07 0.03 -0.08 -0.55 8.28 7.61 1xl4B1 THR 231 HA -0.04 0.10 0.42 -0.75 4.39 4.11 1xl4B1 THR 231 HB -0.02 0.10 0.05 -0.04 4.32 4.41 1xl4B1 THR 231 HG23 -0.04 0.03 0.07 -0.04 1.22 1.23 1xl4B1 LEU 232 H 0.04 0.42 -0.27 -0.55 8.37 8.02 1xl4B1 LEU 232 HA 0.03 0.07 0.42 -0.75 4.35 4.12 1xl4B1 LEU 232 HB2 0.19 0.09 0.06 -0.04 1.64 1.93 1xl4B1 LEU 232 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.74 1xl4B1 LEU 232 HG 0.22 0.12 -0.01 -0.04 1.64 1.92 1xl4B1 LEU 232 HD13 0.43 -0.01 -0.15 -0.04 0.93 1.16 1xl4B1 LEU 232 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.88 1xl4B1 ARG 233 H -0.01 0.32 -0.31 -0.55 8.46 7.90 1xl4B1 ARG 233 HA -0.02 0.03 0.51 -0.75 4.34 4.10 1xl4B1 ARG 233 HB2 -0.05 0.15 0.24 -0.04 1.90 2.20 1xl4B1 ARG 233 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 1xl4B1 ARG 233 HG2 0.03 -0.10 0.05 -0.04 1.67 1.61 1xl4B1 ARG 233 HG3 0.01 0.40 0.16 -0.04 1.67 2.21 1xl4B1 ARG 233 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1xl4B1 ARG 233 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1xl4B1 ASN 234 H -0.09 0.38 -0.07 -0.55 8.53 8.21 1xl4B1 ASN 234 HA -0.22 0.04 0.42 -0.75 4.76 4.24 1xl4B1 ASN 234 HB2 -0.08 0.09 0.17 -0.04 2.88 3.01 1xl4B1 ASN 234 HB3 -0.09 -0.01 0.04 -0.04 2.79 2.69 1xl4B1 ASN 234 HD21 -0.05 -0.08 -0.11 -0.04 7.03 6.74 1xl4B1 ASN 234 HD22 -0.05 -0.03 -0.00 -0.04 7.74 7.61 1xl4B1 SER 235 H -0.10 0.41 -0.13 -0.55 8.46 8.10 1xl4B1 SER 235 HA -0.06 0.14 0.55 -0.75 4.49 4.35 1xl4B1 SER 235 HB2 -0.06 -0.04 0.17 -0.04 3.95 3.98 1xl4B1 SER 235 HB3 -0.05 0.00 0.12 -0.04 3.93 3.96 1xl4B1 HIS 236 H -0.28 0.32 -0.82 -0.55 8.41 7.08 1xl4B1 HIS 236 HA -0.02 0.05 0.35 -0.75 4.63 4.25 1xl4B1 HIS 236 HB2 -0.06 0.09 -0.01 -0.04 3.26 3.23 1xl4B1 HIS 236 HB3 -0.05 -0.07 0.21 -0.04 3.20 3.25 1xl4B1 HIS 236 HD2 -0.04 -0.03 -0.09 -0.04 6.97 6.76 1xl4B1 HIS 236 HE1 -0.01 -0.07 0.03 -0.04 7.75 7.65 1xl4B1 SER 237 H -0.02 0.45 -0.07 -0.55 8.46 8.27 1xl4B1 SER 237 HA -0.13 0.23 0.50 -0.75 4.49 4.34 1xl4B1 SER 237 HB2 0.04 -0.07 0.07 -0.04 3.95 3.95 1xl4B1 SER 237 HB3 -0.18 -0.03 -0.05 -0.04 3.93 3.63 1xl4B1 GLU 238 H -0.33 0.45 0.43 -0.55 8.60 8.61 1xl4B1 GLU 238 HA 0.03 0.11 0.81 -0.75 4.29 4.49 1xl4B1 GLU 238 HB2 -0.06 0.14 -0.10 -0.04 2.09 2.02 1xl4B1 GLU 238 HB3 -0.13 -0.07 0.06 -0.04 1.99 1.82 1xl4B1 GLU 238 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 1xl4B1 GLU 238 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 1xl4B1 PHE 239 H 0.23 0.59 0.32 -0.55 8.34 8.93 1xl4B1 PHE 239 HA 0.04 0.33 1.22 -0.75 4.62 5.45 1xl4B1 PHE 239 HB2 0.14 -0.03 0.06 -0.04 3.15 3.28 1xl4B1 PHE 239 HB3 0.08 0.01 -0.12 -0.04 3.06 2.99 1xl4B1 PHE 239 HD2 0.01 0.04 -0.26 -0.04 7.28 7.03 1xl4B1 PHE 239 HE2 -0.02 -0.03 -0.20 -0.04 7.38 7.09 1xl4B1 PHE 239 HZ -0.01 -0.03 -0.15 -0.04 7.32 7.08 1xl4B1 LEU 240 H 0.11 0.86 0.39 -0.55 8.37 9.18 1xl4B1 LEU 240 HA 0.10 0.25 1.12 -0.75 4.35 5.07 1xl4B1 LEU 240 HB2 0.10 -0.08 0.11 -0.04 1.64 1.73 1xl4B1 LEU 240 HB3 0.07 0.03 -0.01 -0.04 1.64 1.69 1xl4B1 LEU 240 HG 0.02 0.03 -0.09 -0.04 1.64 1.56 1xl4B1 LEU 240 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 1xl4B1 LEU 240 HD23 0.00 0.01 -0.15 -0.04 0.89 0.70 1xl4B1 VAL 241 H 0.09 0.71 0.42 -0.55 8.24 8.91 1xl4B1 VAL 241 HA 0.17 0.39 1.11 -0.75 4.13 5.05 1xl4B1 VAL 241 HB 0.19 -0.08 0.15 -0.04 2.12 2.34 1xl4B1 VAL 241 HG13 0.27 -0.00 -0.17 -0.04 0.97 1.03 1xl4B1 VAL 241 HG23 0.37 0.01 -0.19 -0.04 0.95 1.10 1xl4B1 LEU 242 H 0.18 0.51 0.33 -0.55 8.37 8.84 1xl4B1 LEU 242 HA 0.19 0.20 1.11 -0.75 4.35 5.10 1xl4B1 LEU 242 HB2 0.17 -0.06 0.11 -0.04 1.64 1.81 1xl4B1 LEU 242 HB3 0.14 0.05 0.01 -0.04 1.64 1.79 1xl4B1 LEU 242 HG 0.10 -0.02 -0.55 -0.04 1.64 1.13 1xl4B1 LEU 242 HD13 0.07 0.00 -0.15 -0.04 0.93 0.82 1xl4B1 LEU 242 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 1xl4B1 PHE 243 H 0.35 0.87 0.46 -0.55 8.34 9.47 1xl4B1 PHE 243 HA 0.04 0.39 1.23 -0.75 4.62 5.53 1xl4B1 PHE 243 HB2 0.01 -0.05 -0.13 -0.04 3.15 2.94 1xl4B1 PHE 243 HB3 0.16 -0.02 0.03 -0.04 3.06 3.19 1xl4B1 PHE 243 HD2 -0.10 -0.05 -0.28 -0.04 7.28 6.81 1xl4B1 PHE 243 HE2 -0.10 -0.03 -0.27 -0.04 7.38 6.94 1xl4B1 PHE 243 HZ 0.06 -0.04 -0.23 -0.04 7.32 7.07 1xl4B1 THR 244 H -0.68 0.62 0.42 -0.55 8.28 8.09 1xl4B1 THR 244 HA -0.31 0.32 0.91 -0.75 4.39 4.55 1xl4B1 THR 244 HB -0.10 -0.02 -0.08 -0.04 4.32 4.08 1xl4B1 THR 244 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.05 1xl4B1 GLY 245 H -0.23 0.45 0.39 -0.55 8.43 8.49 1xl4B1 GLY 245 HA2 -0.10 0.35 0.39 -0.51 4.01 4.13 1xl4B1 GLY 245 HA3 -0.13 -0.02 0.26 -0.51 4.01 3.60 1xl4B1 HIS 246 H 0.12 0.87 0.19 -0.55 8.41 9.05 1xl4B1 HIS 246 HA 0.07 0.12 0.67 -0.75 4.63 4.74 1xl4B1 HIS 246 HB2 0.03 0.01 -0.00 -0.04 3.26 3.26 1xl4B1 HIS 246 HB3 0.03 -0.02 0.18 -0.04 3.20 3.34 1xl4B1 HIS 246 HD2 0.05 -0.11 -0.28 -0.04 6.97 6.58 1xl4B1 HIS 246 HE1 0.07 0.16 -0.41 -0.04 7.75 7.52 1xl4B1 HIS 247 H 0.00 0.46 0.11 -0.55 8.41 8.44 1xl4B1 HIS 247 HA 0.05 0.14 0.65 -0.75 4.63 4.71 1xl4B1 HIS 247 HB2 0.18 0.10 0.03 -0.04 3.26 3.53 1xl4B1 HIS 247 HB3 0.22 -0.08 0.05 -0.04 3.20 3.34 1xl4B1 HIS 247 HD2 0.26 0.12 -0.04 -0.04 6.97 7.26 1xl4B1 HIS 247 HE1 -0.11 -0.09 -0.07 -0.04 7.75 7.44 1xl4B1 GLU 248 H 0.00 0.71 0.32 -0.55 8.60 9.10 1xl4B1 GLU 248 HA 0.08 0.09 0.54 -0.75 4.29 4.24 1xl4B1 GLU 248 HB2 0.01 -0.08 0.16 -0.04 2.09 2.14 1xl4B1 GLU 248 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1xl4B1 GLU 248 HG2 0.13 -0.01 0.02 -0.04 2.34 2.44 1xl4B1 GLU 248 HG3 0.05 0.25 0.09 -0.04 2.34 2.70 1xl4B1 ALA 249 H 0.35 0.09 -0.14 -0.55 8.40 8.15 1xl4B1 ALA 249 HA -0.24 0.07 0.40 -0.75 4.34 3.81 1xl4B1 ALA 249 HB3 -0.83 0.00 0.05 -0.04 1.41 0.58 1xl4B1 PHE 250 H -0.15 0.06 -0.47 -0.55 8.34 7.22 1xl4B1 PHE 250 HA -0.04 0.26 0.94 -0.75 4.62 5.02 1xl4B1 PHE 250 HB2 -0.07 0.05 -0.06 -0.04 3.15 3.04 1xl4B1 PHE 250 HB3 -0.04 0.10 0.07 -0.04 3.06 3.15 1xl4B1 PHE 250 HD2 -0.15 0.06 -0.07 -0.04 7.28 7.08 1xl4B1 PHE 250 HE2 -0.36 0.04 -0.06 -0.04 7.38 6.96 1xl4B1 PHE 250 HZ -0.16 -0.05 -0.04 -0.04 7.32 7.03 1xl4B1 ALA 251 H -0.02 0.11 -0.11 -0.55 8.40 7.83 1xl4B1 ALA 251 HA 0.10 -0.05 0.33 -0.75 4.34 3.97 1xl4B1 ALA 251 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 1xl4B1 GLN 252 H -0.24 0.28 -0.08 -0.55 8.47 7.88 1xl4B1 GLN 252 HA 0.15 -0.02 0.44 -0.75 4.36 4.17 1xl4B1 GLN 252 HB2 0.09 -0.08 0.16 -0.04 2.15 2.29 1xl4B1 GLN 252 HB3 0.10 0.24 -0.22 -0.04 2.02 2.09 1xl4B1 GLN 252 HG2 0.11 -0.08 -0.19 -0.04 2.40 2.20 1xl4B1 GLN 252 HG3 0.06 0.16 -0.44 -0.04 2.39 2.12 1xl4B1 GLN 252 HE21 -0.03 0.65 0.02 -0.04 6.97 7.57 1xl4B1 GLN 252 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.52 1xl4B1 ASN 253 H 0.11 0.09 0.15 -0.55 8.53 8.33 1xl4B1 ASN 253 HA 0.03 0.11 0.63 -0.75 4.76 4.78 1xl4B1 ASN 253 HB2 0.09 -0.02 0.12 -0.04 2.88 3.03 1xl4B1 ASN 253 HB3 -0.11 0.05 0.06 -0.04 2.79 2.74 1xl4B1 ASN 253 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.05 1xl4B1 ASN 253 HD22 0.10 0.01 0.04 -0.04 7.74 7.85 1xl4B1 VAL 254 H -0.06 0.52 0.47 -0.55 8.24 8.62 1xl4B1 VAL 254 HA 0.12 0.25 0.80 -0.75 4.13 4.55 1xl4B1 VAL 254 HB 0.18 -0.08 -0.01 -0.04 2.12 2.17 1xl4B1 VAL 254 HG13 0.15 0.06 -0.27 -0.04 0.97 0.87 1xl4B1 VAL 254 HG23 0.29 0.01 -0.11 -0.04 0.95 1.10 1xl4B1 HIS 255 H 0.25 0.29 0.24 -0.55 8.41 8.64 1xl4B1 HIS 255 HA 0.15 0.37 1.10 -0.75 4.63 5.50 1xl4B1 HIS 255 HB2 0.06 -0.02 0.03 -0.04 3.26 3.30 1xl4B1 HIS 255 HB3 0.08 0.00 0.08 -0.04 3.20 3.33 1xl4B1 HIS 255 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.91 1xl4B1 HIS 255 HE1 0.03 0.03 -0.16 -0.04 7.75 7.60 1xl4B1 ALA 256 H 0.34 0.70 0.41 -0.55 8.40 9.31 1xl4B1 ALA 256 HA 0.23 0.09 0.68 -0.75 4.34 4.59 1xl4B1 ALA 256 HB3 0.40 0.00 -0.03 -0.04 1.41 1.74 1xl4B1 ARG 257 H 0.09 0.30 0.28 -0.55 8.46 8.59 1xl4B1 ARG 257 HA 0.08 0.21 0.78 -0.75 4.34 4.66 1xl4B1 ARG 257 HB2 -0.01 0.08 0.21 -0.04 1.90 2.14 1xl4B1 ARG 257 HB3 0.10 -0.03 0.07 -0.04 1.80 1.89 1xl4B1 ARG 257 HG2 0.02 -0.09 -0.03 -0.04 1.67 1.54 1xl4B1 ARG 257 HG3 -0.06 0.00 -0.15 -0.04 1.67 1.42 1xl4B1 ARG 257 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1xl4B1 ARG 257 HD3 0.05 -0.00 -0.09 -0.04 3.22 3.13 1xl4B1 HIS 258 H -0.20 0.59 0.43 -0.55 8.41 8.69 1xl4B1 HIS 258 HA -0.43 0.10 0.76 -0.75 4.63 4.30 1xl4B1 HIS 258 HB2 -1.78 0.02 -0.23 -0.04 3.26 1.23 1xl4B1 HIS 258 HB3 -0.76 -0.04 -0.02 -0.04 3.20 2.33 1xl4B1 HIS 258 HD2 -0.32 -0.01 0.09 -0.04 6.97 6.68 1xl4B1 HIS 258 HE1 -0.48 0.02 0.01 -0.04 7.75 7.26 1xl4B1 ALA 259 H -0.84 0.22 0.23 -0.55 8.40 7.46 1xl4B1 ALA 259 HA -0.06 0.33 1.15 -0.75 4.34 5.00 1xl4B1 ALA 259 HB3 -0.15 -0.01 0.02 -0.04 1.41 1.23 1xl4B1 TYR 260 H 0.24 0.68 0.37 -0.55 8.29 9.03 1xl4B1 TYR 260 HA 0.08 0.20 1.07 -0.75 4.56 5.15 1xl4B1 TYR 260 HB2 0.17 -0.06 0.04 -0.04 3.06 3.17 1xl4B1 TYR 260 HB3 0.10 0.06 -0.07 -0.04 2.98 3.03 1xl4B1 TYR 260 HD2 0.15 0.04 -0.13 -0.04 7.15 7.17 1xl4B1 TYR 260 HE2 0.10 0.02 -0.34 -0.04 6.85 6.59 1xl4B1 SER 261 H 0.17 0.14 0.16 -0.55 8.46 8.39 1xl4B1 SER 261 HA 0.15 0.28 0.83 -0.75 4.49 4.99 1xl4B1 SER 261 HB2 0.08 0.05 0.17 -0.04 3.95 4.21 1xl4B1 SER 261 HB3 0.06 0.07 0.08 -0.04 3.93 4.11 1xl4B1 CYS 262 H 0.14 0.33 0.15 -0.55 8.50 8.57 1xl4B1 CYS 262 HA 0.22 0.07 0.28 -0.75 4.58 4.39 1xl4B1 CYS 262 HB2 0.11 -0.03 0.08 -0.04 2.97 3.08 1xl4B1 CYS 262 HB3 0.16 0.00 -0.01 -0.04 2.97 3.08 1xl4B1 ASP 263 H 0.10 0.06 -0.23 -0.55 8.40 7.78 1xl4B1 ASP 263 HA 0.09 0.07 0.39 -0.75 4.63 4.43 1xl4B1 ASP 263 HB2 0.07 -0.00 -0.01 -0.04 2.71 2.73 1xl4B1 ASP 263 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 1xl4B1 GLU 264 H 0.12 0.31 -0.41 -0.55 8.60 8.08 1xl4B1 GLU 264 HA 0.08 0.15 0.61 -0.75 4.29 4.38 1xl4B1 GLU 264 HB2 0.25 0.02 0.14 -0.04 2.09 2.46 1xl4B1 GLU 264 HB3 0.23 0.10 0.30 -0.04 1.99 2.57 1xl4B1 GLU 264 HG2 0.12 0.07 0.02 -0.04 2.34 2.51 1xl4B1 GLU 264 HG3 0.12 -0.17 -0.01 -0.04 2.34 2.23 1xl4B1 ILE 265 H 0.08 0.45 -0.57 -0.55 8.25 7.66 1xl4B1 ILE 265 HA -0.20 0.12 0.80 -0.75 4.18 4.15 1xl4B1 ILE 265 HB 0.06 0.10 0.08 -0.04 1.89 2.08 1xl4B1 ILE 265 HG12 -0.31 -0.01 -0.25 -0.04 1.49 0.88 1xl4B1 ILE 265 HG13 -0.01 0.09 -0.24 -0.04 1.21 1.01 1xl4B1 ILE 265 HG23 -0.74 -0.04 -0.37 -0.04 0.93 -0.27 1xl4B1 ILE 265 HD13 -0.21 -0.02 -0.18 -0.04 0.88 0.42 1xl4B1 ILE 266 H -0.21 0.80 0.24 -0.55 8.25 8.53 1xl4B1 ILE 266 HA 0.06 0.16 0.78 -0.75 4.18 4.43 1xl4B1 ILE 266 HB -0.19 -0.05 0.20 -0.04 1.89 1.80 1xl4B1 ILE 266 HG12 -0.08 0.14 -0.05 -0.04 1.49 1.45 1xl4B1 ILE 266 HG13 -0.07 -0.03 -0.07 -0.04 1.21 0.99 1xl4B1 ILE 266 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1xl4B1 ILE 266 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 1xl4B1 TRP 267 H 0.43 0.26 0.14 -0.55 7.97 8.25 1xl4B1 TRP 267 HA -0.10 0.03 0.64 -0.75 4.62 4.44 1xl4B1 TRP 267 HB2 -0.05 0.00 0.20 -0.04 3.23 3.35 1xl4B1 TRP 267 HB3 -0.05 0.03 0.07 -0.04 3.23 3.24 1xl4B1 TRP 267 HD1 -0.05 0.20 0.07 -0.04 7.22 7.40 1xl4B1 TRP 267 HE1 -0.03 0.09 -0.02 -0.04 10.20 10.19 1xl4B1 TRP 267 HE3 -0.05 0.04 0.01 -0.04 7.59 7.54 1xl4B1 TRP 267 HZ2 -0.01 0.03 -0.30 -0.04 7.44 7.12 1xl4B1 TRP 267 HZ3 -0.05 0.08 -0.03 -0.04 7.13 7.10 1xl4B1 TRP 267 HH2 -0.02 0.10 -0.34 -0.04 7.19 6.89 1xl4B1 GLY 268 H -0.06 0.67 0.42 -0.55 8.43 8.91 1xl4B1 GLY 268 HA2 -0.00 -0.04 0.46 -0.51 4.01 3.92 1xl4B1 GLY 268 HA3 0.07 0.10 0.79 -0.51 4.01 4.46 1xl4B1 GLY 269 H -0.15 0.25 -0.25 -0.55 8.43 7.73 1xl4B1 GLY 269 HA2 -0.05 0.25 0.36 -0.51 4.01 4.07 1xl4B1 GLY 269 HA3 -0.22 -0.01 0.19 -0.51 4.01 3.47 1xl4B1 HIS 270 H -0.03 0.30 0.18 -0.55 8.41 8.32 1xl4B1 HIS 270 HA -0.12 0.09 0.71 -0.75 4.63 4.56 1xl4B1 HIS 270 HB2 -0.01 -0.06 0.10 -0.04 3.26 3.25 1xl4B1 HIS 270 HB3 0.01 0.03 -0.01 -0.04 3.20 3.19 1xl4B1 HIS 270 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 1xl4B1 HIS 270 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 1xl4B1 PHE 271 H -0.02 0.10 0.02 -0.55 8.34 7.89 1xl4B1 PHE 271 HA -0.03 0.23 0.52 -0.75 4.62 4.59 1xl4B1 PHE 271 HB2 -0.05 -0.09 0.01 -0.04 3.15 2.98 1xl4B1 PHE 271 HB3 -0.08 0.10 -0.13 -0.04 3.06 2.92 1xl4B1 PHE 271 HD2 -0.13 0.10 -0.09 -0.04 7.28 7.12 1xl4B1 PHE 271 HE2 -0.16 -0.03 -0.26 -0.04 7.38 6.88 1xl4B1 PHE 271 HZ -0.18 0.23 -0.01 -0.04 7.32 7.32 1xl4B1 VAL 272 H 0.16 0.55 0.20 -0.55 8.24 8.60 1xl4B1 VAL 272 HA 0.09 0.00 0.52 -0.75 4.13 3.99 1xl4B1 VAL 272 HB 0.08 0.09 0.11 -0.04 2.12 2.35 1xl4B1 VAL 272 HG13 0.05 0.05 -0.15 -0.04 0.97 0.88 1xl4B1 VAL 272 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 1xl4B1 ASP 273 H 0.09 0.10 0.12 -0.55 8.40 8.17 1xl4B1 ASP 273 HA 0.14 -0.03 0.28 -0.75 4.63 4.26 1xl4B1 ASP 273 HB2 0.10 0.04 0.12 -0.04 2.71 2.93 1xl4B1 ASP 273 HB3 0.09 0.02 0.02 -0.04 2.70 2.79 1xl4B1 VAL 274 H 0.18 0.02 0.15 -0.55 8.24 8.04 1xl4B1 VAL 274 HA 0.00 0.26 0.85 -0.75 4.13 4.50 1xl4B1 VAL 274 HB -0.14 -0.13 -0.07 -0.04 2.12 1.73 1xl4B1 VAL 274 HG13 0.05 0.05 -0.21 -0.04 0.97 0.82 1xl4B1 VAL 274 HG23 -0.17 -0.00 -0.08 -0.04 0.95 0.66 1xl4B1 PHE 275 H 0.34 -0.00 0.04 -0.55 8.34 8.17 1xl4B1 PHE 275 HA 0.01 0.23 0.85 -0.75 4.62 4.96 1xl4B1 PHE 275 HB2 0.02 -0.04 0.18 -0.04 3.15 3.27 1xl4B1 PHE 275 HB3 0.01 0.07 0.04 -0.04 3.06 3.15 1xl4B1 PHE 275 HD2 0.01 -0.03 0.01 -0.04 7.28 7.24 1xl4B1 PHE 275 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1xl4B1 PHE 275 HZ 0.02 -0.04 0.04 -0.04 7.32 7.30 1xl4B1 THR 276 H 0.02 0.48 0.26 -0.55 8.28 8.50 1xl4B1 THR 276 HA 0.06 0.13 0.63 -0.75 4.39 4.46 1xl4B1 THR 276 HB 0.01 -0.07 -0.12 -0.04 4.32 4.09 1xl4B1 THR 276 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1xl4B1 THR 277 H 0.04 0.20 0.09 -0.55 8.28 8.06 1xl4B1 THR 277 HA 0.04 0.16 0.85 -0.75 4.39 4.68 1xl4B1 THR 277 HB 0.04 -0.01 -0.01 -0.04 4.32 4.29 1xl4B1 THR 277 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 1xl4B1 LEU 278 H 0.02 0.93 0.20 -0.55 8.37 8.97 1xl4B1 LEU 278 HA 0.01 0.08 0.37 -0.75 4.35 4.06 1xl4B1 LEU 278 HB2 0.01 -0.01 0.03 -0.04 1.64 1.62 1xl4B1 LEU 278 HB3 0.01 -0.12 -0.04 -0.04 1.64 1.45 1xl4B1 LEU 278 HG 0.01 0.03 -0.25 -0.04 1.64 1.38 1xl4B1 LEU 278 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.78 1xl4B1 LEU 278 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1xl4B1 PRO 279 HA 0.01 0.09 0.38 -0.51 4.44 4.41 1xl4B1 PRO 279 HB2 0.00 0.00 0.02 -0.04 2.28 2.27 1xl4B1 PRO 279 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1xl4B1 PRO 279 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1xl4B1 PRO 279 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1xl4B1 PRO 279 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 1xl4B1 PRO 279 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1xl4B1 ASP 280 H 0.01 0.00 -0.67 -0.55 8.40 7.19 1xl4B1 ASP 280 HA 0.00 0.24 0.91 -0.75 4.63 5.04 1xl4B1 ASP 280 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 1xl4B1 ASP 280 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 1xl4B1 GLY 281 H 0.01 0.30 -0.21 -0.55 8.43 7.98 1xl4B1 GLY 281 HA2 0.01 0.02 0.26 -0.51 4.01 3.80 1xl4B1 GLY 281 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 1xl4B1 ARG 282 H 0.01 0.01 -0.61 -0.55 8.46 7.32 1xl4B1 ARG 282 HA 0.01 0.19 0.92 -0.75 4.34 4.71 1xl4B1 ARG 282 HB2 0.01 -0.11 -0.01 -0.04 1.90 1.74 1xl4B1 ARG 282 HB3 0.01 0.09 -0.02 -0.04 1.80 1.83 1xl4B1 ARG 282 HG2 0.00 0.00 0.02 -0.04 1.67 1.66 1xl4B1 ARG 282 HG3 0.00 0.18 -0.03 -0.04 1.67 1.78 1xl4B1 ARG 282 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1xl4B1 ARG 282 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.18 1xl4B1 ARG 283 H 0.02 0.16 0.19 -0.55 8.46 8.28 1xl4B1 ARG 283 HA 0.04 0.18 0.85 -0.75 4.34 4.66 1xl4B1 ARG 283 HB2 0.05 -0.03 0.11 -0.04 1.90 1.98 1xl4B1 ARG 283 HB3 0.09 0.03 0.03 -0.04 1.80 1.91 1xl4B1 ARG 283 HG2 0.03 0.03 -0.08 -0.04 1.67 1.61 1xl4B1 ARG 283 HG3 0.02 -0.00 0.04 -0.04 1.67 1.69 1xl4B1 ARG 283 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.20 1xl4B1 ARG 283 HD3 0.03 0.00 -0.03 -0.04 3.22 3.19 1xl4B1 ALA 284 H 0.05 1.02 0.40 -0.55 8.40 9.31 1xl4B1 ALA 284 HA -0.00 0.16 0.84 -0.75 4.34 4.59 1xl4B1 ALA 284 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 1xl4B1 LEU 285 H -0.07 0.25 0.17 -0.55 8.37 8.16 1xl4B1 LEU 285 HA -0.27 0.24 1.01 -0.75 4.35 4.58 1xl4B1 LEU 285 HB2 -0.31 0.00 -0.02 -0.04 1.64 1.27 1xl4B1 LEU 285 HB3 -0.16 0.03 0.14 -0.04 1.64 1.61 1xl4B1 LEU 285 HG -0.22 -0.09 -0.36 -0.04 1.64 0.93 1xl4B1 LEU 285 HD13 -0.67 0.03 -0.16 -0.04 0.93 0.08 1xl4B1 LEU 285 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.54 1xl4B1 ASP 286 H -0.13 0.75 0.21 -0.55 8.40 8.68 1xl4B1 ASP 286 HA -0.06 0.20 1.04 -0.75 4.63 5.05 1xl4B1 ASP 286 HB2 -0.03 0.04 -0.06 -0.04 2.71 2.63 1xl4B1 ASP 286 HB3 -0.03 0.11 0.18 -0.04 2.70 2.92 1xl4B1 LEU 287 H -0.09 0.31 -0.00 -0.55 8.37 8.05 1xl4B1 LEU 287 HA -0.03 0.08 0.36 -0.75 4.35 4.01 1xl4B1 LEU 287 HB2 -0.11 0.05 0.02 -0.04 1.64 1.55 1xl4B1 LEU 287 HB3 -0.20 0.02 0.08 -0.04 1.64 1.49 1xl4B1 LEU 287 HG -0.17 0.01 -0.07 -0.04 1.64 1.38 1xl4B1 LEU 287 HD13 -0.24 0.04 -0.08 -0.04 0.93 0.61 1xl4B1 LEU 287 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.43 1xl4B1 GLY 288 H -0.01 0.04 -0.69 -0.55 8.43 7.21 1xl4B1 GLY 288 HA2 0.03 0.11 0.41 -0.51 4.01 4.04 1xl4B1 GLY 288 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 1xl4B1 LYS 289 H 0.03 0.38 -0.16 -0.55 8.42 8.11 1xl4B1 LYS 289 HA 0.06 0.15 0.66 -0.75 4.32 4.44 1xl4B1 LYS 289 HB2 0.03 0.12 0.06 -0.04 1.87 2.03 1xl4B1 LYS 289 HB3 0.05 0.03 0.08 -0.04 1.79 1.90 1xl4B1 LYS 289 HG2 0.04 0.00 -0.08 -0.04 1.46 1.38 1xl4B1 LYS 289 HG3 0.03 -0.08 -0.06 -0.04 1.46 1.31 1xl4B1 LYS 289 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1xl4B1 LYS 289 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.59 1xl4B1 LYS 289 HE2 0.03 0.15 0.02 -0.04 2.99 3.14 1xl4B1 LYS 289 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1xl4B1 PHE 290 H 0.12 0.29 -0.55 -0.55 8.34 7.65 1xl4B1 PHE 290 HA -0.13 0.04 0.24 -0.75 4.62 4.02 1xl4B1 PHE 290 HB2 -0.20 0.01 0.10 -0.04 3.15 3.02 1xl4B1 PHE 290 HB3 -0.46 0.03 -0.01 -0.04 3.06 2.58 1xl4B1 PHE 290 HD2 -0.53 -0.01 -0.20 -0.04 7.28 6.49 1xl4B1 PHE 290 HE2 -0.14 -0.02 -0.45 -0.04 7.38 6.73 1xl4B1 PHE 290 HZ -0.18 -0.02 -0.71 -0.04 7.32 6.37 1xl4B1 HIS 291 H 0.07 0.16 -0.31 -0.55 8.41 7.79 1xl4B1 HIS 291 HA 0.06 0.10 0.71 -0.75 4.63 4.75 1xl4B1 HIS 291 HB2 0.11 0.06 0.03 -0.04 3.26 3.42 1xl4B1 HIS 291 HB3 0.10 -0.01 0.18 -0.04 3.20 3.43 1xl4B1 HIS 291 HD2 0.13 0.05 -0.01 -0.04 6.97 7.09 1xl4B1 HIS 291 HE1 0.25 0.50 0.01 -0.04 7.75 8.46 1xl4B1 GLU 292 H 0.09 0.61 -0.38 -0.55 8.60 8.38 1xl4B1 GLU 292 HA 0.09 0.13 0.81 -0.75 4.29 4.56 1xl4B1 GLU 292 HB2 0.08 0.14 0.15 -0.04 2.09 2.42 1xl4B1 GLU 292 HB3 0.06 -0.02 -0.04 -0.04 1.99 1.95 1xl4B1 GLU 292 HG2 0.08 0.02 -0.07 -0.04 2.34 2.32 1xl4B1 GLU 292 HG3 0.09 -0.05 -0.03 -0.04 2.34 2.31 1xl4B1 ILE 293 H 0.04 0.22 0.15 -0.55 8.25 8.11 1xl4B1 ILE 293 HA -0.06 0.21 0.83 -0.75 4.18 4.41 1xl4B1 ILE 293 HB -0.04 -0.00 -0.01 -0.04 1.89 1.79 1xl4B1 ILE 293 HG12 -0.01 0.04 -0.37 -0.04 1.49 1.11 1xl4B1 ILE 293 HG13 -0.12 0.02 -0.17 -0.04 1.21 0.89 1xl4B1 ILE 293 HG23 -0.18 0.01 -0.25 -0.04 0.93 0.47 1xl4B1 ILE 293 HD13 -0.51 0.03 -0.33 -0.04 0.88 0.01 1xl4B1 ALA 294 H 0.03 0.81 0.25 -0.55 8.40 8.94 1xl4B1 ALA 294 HA 0.05 0.09 0.70 -0.75 4.34 4.42 1xl4B1 ALA 294 HB3 0.05 -0.00 0.05 -0.04 1.41 1.46 1xl4B1 GLN 295 H 0.08 0.24 0.17 -0.55 8.47 8.41 1xl4B1 GLN 295 HA 0.08 0.21 0.79 -0.75 4.36 4.68 1xl4B1 GLN 295 HB2 0.03 -0.01 -0.03 -0.04 2.15 2.09 1xl4B1 GLN 295 HB3 -0.13 0.10 -0.13 -0.04 2.02 1.81 1xl4B1 GLN 295 HG2 -0.00 0.06 -0.16 -0.04 2.40 2.25 1xl4B1 GLN 295 HG3 -0.01 -0.05 -0.38 -0.04 2.39 1.91 1xl4B1 GLN 295 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1xl4B1 GLN 295 HE22 -0.01 0.09 -0.06 -0.04 7.69 7.67 1xl4B1 HIS 296 H 0.11 0.17 0.11 -0.55 8.41 8.26 1xl4B1 HIS 296 HA 0.04 0.07 0.57 -0.75 4.63 4.56 1xl4B1 HIS 296 HB2 0.03 0.01 0.07 -0.04 3.26 3.34 1xl4B1 HIS 296 HB3 0.01 -0.00 0.09 -0.04 3.20 3.25 1xl4B1 HIS 296 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 1xl4B1 HIS 296 HE1 0.28 -0.08 -0.08 -0.04 7.75 7.82 1xl4B1 HIS 297 H -0.60 0.18 0.19 -0.55 8.41 7.64 1xl4B1 HIS 297 HA -0.43 0.18 0.94 -0.75 4.63 4.57 1xl4B1 HIS 297 HB2 -0.27 -0.03 0.06 -0.04 3.26 2.98 1xl4B1 HIS 297 HB3 -0.21 0.05 -0.02 -0.04 3.20 2.97 1xl4B1 HIS 297 HD2 -0.10 -0.00 -0.01 -0.04 6.97 6.82 1xl4B1 HIS 297 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 1xl4B1 HIS 298 H -0.28 0.19 0.14 -0.55 8.41 7.92 1xl4B1 HIS 298 HA 0.14 0.15 0.86 -0.75 4.63 5.03 1xl4B1 HIS 298 HB2 0.07 0.02 0.03 -0.04 3.26 3.35 1xl4B1 HIS 298 HB3 0.12 -0.02 0.04 -0.04 3.20 3.29 1xl4B1 HIS 298 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 1xl4B1 HIS 298 HE1 0.12 0.01 -0.12 -0.04 7.75 7.72 1xl4B1 HIS 299 H 0.37 0.14 0.07 -0.55 8.41 8.45 1xl4B1 HIS 299 HA 0.05 0.12 0.18 -0.75 4.63 4.22 1xl4B1 HIS 299 HB2 0.06 -0.00 0.10 -0.04 3.26 3.38 1xl4B1 HIS 299 HB3 0.04 0.03 0.07 -0.04 3.20 3.30 1xl4B1 HIS 299 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 1xl4B1 HIS 299 HE1 0.03 0.01 0.01 -0.04 7.75 7.77