============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 9 1.000 38.064 19.252 88.491 -99.200 -91.000 PHE 26 1.000 28.343 25.186 72.560 -99.200 -91.000 TRP 42 1.040 45.774 22.302 98.949 -99.200 -91.000 TRP6 42 1.020 44.742 20.277 99.600 -99.200 -91.000 PHE 47 1.000 54.394 13.080 101.372 -99.200 -91.000 HIS 113 0.900 20.351 13.125 81.971 -99.200 -91.000 PHE 132 1.000 -2.997 21.962 80.430 -99.200 -91.000 HIS 143 0.900 2.027 41.338 82.942 -99.200 -91.000 TYR 168 0.840 5.125 44.240 93.931 -99.200 -91.000 TYR 184 0.840 -4.180 25.087 94.495 -99.200 -91.000 PHE 188 1.000 -0.474 20.899 93.248 -99.200 -91.000 TYR 194 0.840 7.546 18.379 97.471 -99.200 -91.000 PHE 197 1.000 13.665 24.952 105.934 -99.200 -91.000 TYR 198 0.840 8.734 32.336 107.570 -99.200 -91.000 PHE 201 1.000 11.542 35.955 104.473 -99.200 -91.000 PHE 202 1.000 17.816 39.649 108.025 -99.200 -91.000 PHE 217 1.000 27.899 36.284 97.609 -99.200 -91.000 TYR 222 0.840 17.903 44.426 96.951 -99.200 -91.000 TYR 232 0.840 25.751 39.286 100.803 -99.200 -91.000 TYR 244 0.840 17.521 23.156 108.859 -99.200 -91.000 HIS 245 0.900 19.142 20.066 104.175 -99.200 -91.000 TRP 249 1.040 27.961 10.999 106.930 -99.200 -91.000 TRP6 249 1.020 30.297 11.166 107.050 -99.200 -91.000 PHE 250 1.000 20.530 14.074 106.044 -99.200 -91.000 TYR 259 0.840 13.556 19.911 103.903 -99.200 -91.000 PHE 266 1.000 13.230 40.461 100.359 -99.200 -91.000 PHE 274 1.000 6.759 37.429 83.962 -99.200 -91.000 HIS 277 0.900 14.536 45.599 92.166 -99.200 -91.000 PHE 279 1.000 10.839 37.060 93.276 -99.200 -91.000 PHE 285 1.000 17.129 22.194 98.619 -99.200 -91.000 TRP 296 1.040 20.071 12.083 86.958 -99.200 -91.000 TRP6 296 1.020 20.112 14.245 86.055 -99.200 -91.000 HIS 298 0.900 13.404 11.648 94.435 -99.200 -91.000 PHE 309 1.000 0.385 25.825 91.558 -99.200 -91.000 TYR 317 0.840 2.119 23.280 81.229 -99.200 -91.000 TYR 335 0.840 12.986 18.334 82.444 -99.200 -91.000 TRP 340 1.040 -0.192 31.566 74.480 -99.200 -91.000 TRP6 340 1.020 1.460 32.329 72.983 -99.200 -91.000 PHE 341 1.000 2.467 35.429 81.049 -99.200 -91.000 PHE 347 1.000 4.869 29.123 74.277 -99.200 -91.000 TYR 359 0.840 28.513 23.253 91.032 -99.200 -91.000 TYR 368 0.840 23.632 8.153 100.751 -99.200 -91.000 TYR 383 0.840 30.870 15.344 99.463 -99.200 -91.000 HIS 385 0.900 23.307 12.931 93.165 -99.200 -91.000 TYR 405 0.840 -8.576 31.227 84.580 -99.200 -91.000 TYR 420 0.840 -6.803 26.903 99.044 -99.200 -91.000 PHE 429 1.000 -11.080 44.735 83.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lsqA1 MET 0 HA 0.04 -0.13 0.27 -0.75 4.52 3.94 3lsqA1 MET 0 HB2 -0.04 -0.04 0.04 -0.04 2.15 2.08 3lsqA1 MET 0 HB3 -0.02 0.01 -0.17 -0.04 2.03 1.81 3lsqA1 MET 0 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.55 3lsqA1 MET 0 HG3 -0.04 -0.03 0.01 -0.04 2.56 2.47 3lsqA1 MET 0 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 3lsqA1 MET 1 H 0.05 0.12 0.13 -0.55 8.47 8.21 3lsqA1 MET 1 HA -0.07 0.15 0.76 -0.75 4.52 4.61 3lsqA1 MET 1 HB2 0.04 0.11 -0.31 -0.04 2.15 1.95 3lsqA1 MET 1 HB3 0.08 -0.17 -0.13 -0.04 2.03 1.77 3lsqA1 MET 1 HG2 0.08 -0.09 -0.40 -0.04 2.63 2.18 3lsqA1 MET 1 HG3 -0.06 0.14 -0.07 -0.04 2.56 2.53 3lsqA1 MET 1 HE3 0.19 -0.07 -0.25 -0.04 2.10 1.93 3lsqA1 VAL 2 H -0.21 0.30 0.19 -0.55 8.24 7.97 3lsqA1 VAL 2 HA -0.12 0.13 0.64 -0.75 4.13 4.02 3lsqA1 VAL 2 HB -0.07 -0.05 0.01 -0.04 2.12 1.97 3lsqA1 VAL 2 HG13 -0.02 0.04 -0.38 -0.04 0.97 0.57 3lsqA1 VAL 2 HG23 -0.13 0.04 -0.10 -0.04 0.95 0.71 3lsqA1 LEU 3 H -0.06 0.23 0.07 -0.55 8.37 8.06 3lsqA1 LEU 3 HA -0.37 0.01 0.38 -0.75 4.35 3.62 3lsqA1 LEU 3 HB2 0.25 0.19 -0.02 -0.04 1.64 2.01 3lsqA1 LEU 3 HB3 0.24 -0.02 -0.06 -0.04 1.64 1.76 3lsqA1 LEU 3 HG 0.11 -0.03 -0.05 -0.04 1.64 1.63 3lsqA1 LEU 3 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.03 3lsqA1 LEU 3 HD23 0.04 0.04 -0.11 -0.04 0.89 0.81 3lsqA1 ASP 4 H -0.06 0.07 0.12 -0.55 8.40 7.98 3lsqA1 ASP 4 HA -0.11 0.15 0.43 -0.75 4.63 4.34 3lsqA1 ASP 4 HB2 -0.15 0.12 0.14 -0.04 2.71 2.77 3lsqA1 ASP 4 HB3 -0.00 -0.07 0.15 -0.04 2.70 2.74 3lsqA1 ILE 5 H -0.06 0.24 0.19 -0.55 8.25 8.07 3lsqA1 ILE 5 HA 0.07 0.11 0.25 -0.75 4.18 3.85 3lsqA1 ILE 5 HB -0.18 0.10 0.12 -0.04 1.89 1.90 3lsqA1 ILE 5 HG12 -0.22 0.03 -0.00 -0.04 1.49 1.26 3lsqA1 ILE 5 HG13 -0.05 -0.04 -0.04 -0.04 1.21 1.03 3lsqA1 ILE 5 HG23 -0.06 0.00 -0.07 -0.04 0.93 0.77 3lsqA1 ILE 5 HD13 -0.40 0.01 -0.02 -0.04 0.88 0.44 3lsqA1 GLN 6 H 0.07 0.10 -0.29 -0.55 8.47 7.81 3lsqA1 GLN 6 HA 0.09 0.09 0.26 -0.75 4.36 4.04 3lsqA1 GLN 6 HB2 0.09 0.01 0.03 -0.04 2.15 2.24 3lsqA1 GLN 6 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 3lsqA1 GLN 6 HG2 0.09 0.03 0.05 -0.04 2.40 2.53 3lsqA1 GLN 6 HG3 0.09 -0.03 0.06 -0.04 2.39 2.47 3lsqA1 GLN 6 HE21 0.16 0.30 0.17 -0.04 6.97 7.56 3lsqA1 GLN 6 HE22 0.18 -0.05 0.05 -0.04 7.69 7.82 3lsqA1 LEU 7 H 0.11 0.33 -0.27 -0.55 8.37 7.98 3lsqA1 LEU 7 HA 0.02 0.04 0.37 -0.75 4.35 4.03 3lsqA1 LEU 7 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.65 3lsqA1 LEU 7 HB3 -0.14 0.12 -0.02 -0.04 1.64 1.56 3lsqA1 LEU 7 HG -0.11 -0.09 0.02 -0.04 1.64 1.42 3lsqA1 LEU 7 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 3lsqA1 LEU 7 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 3lsqA1 PHE 8 H 0.35 0.35 -0.31 -0.55 8.34 8.18 3lsqA1 PHE 8 HA 0.01 0.02 0.39 -0.75 4.62 4.28 3lsqA1 PHE 8 HB2 -0.01 0.24 0.06 -0.04 3.15 3.40 3lsqA1 PHE 8 HB3 -0.00 -0.05 -0.00 -0.04 3.06 2.97 3lsqA1 PHE 8 HD2 -0.01 0.02 0.00 -0.04 7.28 7.25 3lsqA1 PHE 8 HE2 -0.02 0.00 -0.18 -0.04 7.38 7.15 3lsqA1 PHE 8 HZ -0.00 0.05 -0.10 -0.04 7.32 7.22 3lsqA1 ARG 9 H 0.13 0.34 -0.46 -0.55 8.46 7.92 3lsqA1 ARG 9 HA 0.10 0.10 0.31 -0.75 4.34 4.09 3lsqA1 ARG 9 HB2 0.09 0.15 0.11 -0.04 1.90 2.20 3lsqA1 ARG 9 HB3 0.07 -0.04 0.15 -0.04 1.80 1.95 3lsqA1 ARG 9 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.69 3lsqA1 ARG 9 HG3 0.10 -0.01 -0.12 -0.04 1.67 1.61 3lsqA1 ARG 9 HD2 0.09 -0.01 -0.15 -0.04 3.22 3.11 3lsqA1 ARG 9 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.24 3lsqA1 ASP 10 H 0.04 0.28 -0.34 -0.55 8.40 7.84 3lsqA1 ASP 10 HA 0.03 0.20 0.41 -0.75 4.63 4.51 3lsqA1 ASP 10 HB2 0.02 -0.07 0.17 -0.04 2.71 2.79 3lsqA1 ASP 10 HB3 0.03 0.16 0.02 -0.04 2.70 2.87 3lsqA1 GLU 11 H 0.01 0.21 0.14 -0.55 8.60 8.42 3lsqA1 GLU 11 HA 0.01 0.12 0.24 -0.75 4.29 3.91 3lsqA1 GLU 11 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 3lsqA1 GLU 11 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 3lsqA1 GLU 11 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 3lsqA1 GLU 11 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 3lsqA1 THR 12 H -0.00 0.10 -0.11 -0.55 8.28 7.72 3lsqA1 THR 12 HA -0.01 0.11 0.44 -0.75 4.39 4.17 3lsqA1 THR 12 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 3lsqA1 THR 12 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 3lsqA1 GLY 13 H -0.01 0.12 -0.17 -0.55 8.43 7.82 3lsqA1 GLY 13 HA2 -0.05 0.01 0.50 -0.51 4.01 3.96 3lsqA1 GLY 13 HA3 -0.05 0.24 0.39 -0.51 4.01 4.08 3lsqA1 ALA 14 H -0.03 0.53 -0.02 -0.55 8.40 8.32 3lsqA1 ALA 14 HA -0.15 0.03 0.46 -0.75 4.34 3.93 3lsqA1 ALA 14 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 3lsqA1 ASN 15 H -0.03 0.54 -0.20 -0.55 8.53 8.29 3lsqA1 ASN 15 HA -0.03 0.00 0.53 -0.75 4.76 4.51 3lsqA1 ASN 15 HB2 -0.03 0.11 0.17 -0.04 2.88 3.09 3lsqA1 ASN 15 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 3lsqA1 ASN 15 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 3lsqA1 ASN 15 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3lsqA1 ILE 16 H -0.06 0.42 -0.15 -0.55 8.25 7.91 3lsqA1 ILE 16 HA -0.06 0.02 0.52 -0.75 4.18 3.92 3lsqA1 ILE 16 HB -0.07 0.12 0.25 -0.04 1.89 2.15 3lsqA1 ILE 16 HG12 -0.04 -0.03 0.06 -0.04 1.49 1.44 3lsqA1 ILE 16 HG13 -0.04 0.12 0.11 -0.04 1.21 1.36 3lsqA1 ILE 16 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 3lsqA1 ILE 16 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 3lsqA1 ILE 17 H -0.13 0.56 -0.14 -0.55 8.25 7.99 3lsqA1 ILE 17 HA -0.11 0.04 0.31 -0.75 4.18 3.67 3lsqA1 ILE 17 HB -0.27 0.10 0.15 -0.04 1.89 1.82 3lsqA1 ILE 17 HG12 -0.33 -0.02 -0.03 -0.04 1.49 1.07 3lsqA1 ILE 17 HG13 -0.26 0.08 0.04 -0.04 1.21 1.02 3lsqA1 ILE 17 HG23 -0.19 0.00 -0.10 -0.04 0.93 0.60 3lsqA1 ILE 17 HD13 -1.18 -0.03 -0.21 -0.04 0.88 -0.59 3lsqA1 ARG 18 H -0.07 0.51 -0.09 -0.55 8.46 8.26 3lsqA1 ARG 18 HA -0.03 0.01 0.48 -0.75 4.34 4.04 3lsqA1 ARG 18 HB2 -0.03 0.08 0.18 -0.04 1.90 2.08 3lsqA1 ARG 18 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.67 3lsqA1 ARG 18 HG2 0.00 0.02 0.10 -0.04 1.67 1.75 3lsqA1 ARG 18 HG3 -0.01 0.15 0.09 -0.04 1.67 1.85 3lsqA1 ARG 18 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.16 3lsqA1 ARG 18 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.07 3lsqA1 GLU 19 H -0.05 0.56 -0.15 -0.55 8.60 8.41 3lsqA1 GLU 19 HA -0.06 0.00 0.54 -0.75 4.29 4.02 3lsqA1 GLU 19 HB2 -0.05 0.03 0.15 -0.04 2.09 2.18 3lsqA1 GLU 19 HB3 -0.06 0.10 0.15 -0.04 1.99 2.15 3lsqA1 GLU 19 HG2 -0.07 0.00 -0.18 -0.04 2.34 2.06 3lsqA1 GLU 19 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 3lsqA1 SER 20 H -0.06 0.56 -0.09 -0.55 8.46 8.33 3lsqA1 SER 20 HA -0.06 0.03 0.49 -0.75 4.49 4.20 3lsqA1 SER 20 HB2 -0.05 -0.00 0.16 -0.04 3.95 4.02 3lsqA1 SER 20 HB3 -0.04 0.12 0.13 -0.04 3.93 4.09 3lsqA1 GLN 21 H -0.04 0.60 -0.17 -0.55 8.47 8.32 3lsqA1 GLN 21 HA -0.01 0.04 0.36 -0.75 4.36 4.00 3lsqA1 GLN 21 HB2 -0.02 0.08 0.10 -0.04 2.15 2.27 3lsqA1 GLN 21 HB3 -0.00 -0.09 -0.53 -0.04 2.02 1.36 3lsqA1 GLN 21 HG2 -0.00 0.17 0.05 -0.04 2.40 2.58 3lsqA1 GLN 21 HG3 0.02 -0.08 -0.03 -0.04 2.39 2.27 3lsqA1 GLN 21 HE21 0.05 0.39 0.19 -0.04 6.97 7.56 3lsqA1 GLN 21 HE22 0.04 0.33 0.01 -0.04 7.69 8.03 3lsqA1 ARG 22 H -0.06 0.49 -0.13 -0.55 8.46 8.20 3lsqA1 ARG 22 HA -0.10 0.10 0.41 -0.75 4.34 3.99 3lsqA1 ARG 22 HB2 -0.10 0.10 0.19 -0.04 1.90 2.05 3lsqA1 ARG 22 HB3 -0.12 -0.06 0.08 -0.04 1.80 1.66 3lsqA1 ARG 22 HG2 -0.05 -0.03 0.10 -0.04 1.67 1.65 3lsqA1 ARG 22 HG3 -0.05 0.22 0.15 -0.04 1.67 1.95 3lsqA1 ARG 22 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.14 3lsqA1 ARG 22 HD3 -0.03 -0.08 0.02 -0.04 3.22 3.09 3lsqA1 ARG 23 H -0.12 0.51 -0.21 -0.55 8.46 8.08 3lsqA1 ARG 23 HA -0.31 -0.00 0.40 -0.75 4.34 3.67 3lsqA1 ARG 23 HB2 -0.09 0.10 0.13 -0.04 1.90 2.00 3lsqA1 ARG 23 HB3 -0.10 -0.03 0.08 -0.04 1.80 1.71 3lsqA1 ARG 23 HG2 -0.13 -0.07 0.03 -0.04 1.67 1.46 3lsqA1 ARG 23 HG3 -0.11 0.10 0.08 -0.04 1.67 1.69 3lsqA1 ARG 23 HD2 -0.08 -0.08 -0.03 -0.04 3.22 2.99 3lsqA1 ARG 23 HD3 -0.08 0.00 -0.07 -0.04 3.22 3.03 3lsqA1 ARG 24 H -0.09 0.37 -0.42 -0.55 8.46 7.77 3lsqA1 ARG 24 HA 0.08 0.04 0.61 -0.75 4.34 4.31 3lsqA1 ARG 24 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 3lsqA1 ARG 24 HB3 0.05 -0.02 0.02 -0.04 1.80 1.82 3lsqA1 ARG 24 HG2 0.02 0.10 0.03 -0.04 1.67 1.78 3lsqA1 ARG 24 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3lsqA1 ARG 24 HD2 0.00 -0.09 -0.11 -0.04 3.22 2.98 3lsqA1 ARG 24 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3lsqA1 PHE 25 H -0.29 0.40 -0.40 -0.55 8.34 7.49 3lsqA1 PHE 25 HA -0.00 0.03 0.34 -0.75 4.62 4.23 3lsqA1 PHE 25 HB2 -0.00 0.23 0.14 -0.04 3.15 3.48 3lsqA1 PHE 25 HB3 -0.00 -0.10 0.21 -0.04 3.06 3.13 3lsqA1 PHE 25 HD2 -0.01 0.04 -0.27 -0.04 7.28 7.00 3lsqA1 PHE 25 HE2 -0.01 -0.08 -0.12 -0.04 7.38 7.13 3lsqA1 PHE 25 HZ -0.01 -0.01 -0.17 -0.04 7.32 7.10 3lsqA1 ALA 26 H 0.01 0.67 0.00 -0.55 8.40 8.54 3lsqA1 ALA 26 HA 0.06 0.13 0.77 -0.75 4.34 4.55 3lsqA1 ALA 26 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3lsqA1 ASP 27 H 0.03 0.20 0.12 -0.55 8.40 8.20 3lsqA1 ASP 27 HA 0.02 0.16 0.60 -0.75 4.63 4.66 3lsqA1 ASP 27 HB2 0.03 0.09 0.12 -0.04 2.71 2.90 3lsqA1 ASP 27 HB3 0.03 -0.00 0.16 -0.04 2.70 2.85 3lsqA1 PRO 28 HA 0.01 0.16 0.71 -0.51 4.44 4.81 3lsqA1 PRO 28 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 3lsqA1 PRO 28 HB3 -0.02 0.24 0.20 -0.04 2.02 2.40 3lsqA1 PRO 28 HG2 -0.00 -0.05 0.12 -0.04 2.03 2.06 3lsqA1 PRO 28 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 3lsqA1 PRO 28 HD2 0.01 0.03 0.29 -0.04 3.68 3.96 3lsqA1 PRO 28 HD3 -0.01 0.44 0.22 -0.04 3.65 4.26 3lsqA1 ASP 29 H 0.02 0.21 -0.04 -0.55 8.40 8.04 3lsqA1 ASP 29 HA 0.02 0.04 0.32 -0.75 4.63 4.26 3lsqA1 ASP 29 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 3lsqA1 ASP 29 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 3lsqA1 ILE 30 H 0.03 0.20 -0.77 -0.55 8.25 7.17 3lsqA1 ILE 30 HA 0.03 0.01 0.38 -0.75 4.18 3.85 3lsqA1 ILE 30 HB 0.05 0.31 0.02 -0.04 1.89 2.23 3lsqA1 ILE 30 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 3lsqA1 ILE 30 HG13 0.03 -0.10 -0.00 -0.04 1.21 1.09 3lsqA1 ILE 30 HG23 0.09 -0.00 -0.32 -0.04 0.93 0.65 3lsqA1 ILE 30 HD13 0.04 0.02 0.01 -0.04 0.88 0.90 3lsqA1 VAL 31 H 0.07 0.64 -0.15 -0.55 8.24 8.26 3lsqA1 VAL 31 HA 0.30 0.05 0.40 -0.75 4.13 4.12 3lsqA1 VAL 31 HB 0.06 0.05 0.13 -0.04 2.12 2.32 3lsqA1 VAL 31 HG13 0.11 0.01 -0.02 -0.04 0.97 1.03 3lsqA1 VAL 31 HG23 0.06 0.02 0.01 -0.04 0.95 0.99 3lsqA1 ASP 32 H 0.06 0.24 -0.17 -0.55 8.40 7.98 3lsqA1 ASP 32 HA 0.06 0.04 0.42 -0.75 4.63 4.39 3lsqA1 ASP 32 HB2 0.03 0.16 0.12 -0.04 2.71 2.98 3lsqA1 ASP 32 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 3lsqA1 ALA 33 H 0.03 0.32 -0.20 -0.55 8.40 8.01 3lsqA1 ALA 33 HA 0.01 0.00 0.40 -0.75 4.34 4.00 3lsqA1 ALA 33 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3lsqA1 ILE 34 H 0.01 0.54 -0.20 -0.55 8.25 8.04 3lsqA1 ILE 34 HA -0.11 0.02 0.50 -0.75 4.18 3.83 3lsqA1 ILE 34 HB -0.09 0.12 0.15 -0.04 1.89 2.03 3lsqA1 ILE 34 HG12 -0.17 0.01 -0.00 -0.04 1.49 1.29 3lsqA1 ILE 34 HG13 -0.05 0.05 -0.01 -0.04 1.21 1.16 3lsqA1 ILE 34 HG23 -0.76 -0.02 -0.13 -0.04 0.93 -0.01 3lsqA1 ILE 34 HD13 -0.05 -0.00 -0.24 -0.04 0.88 0.54 3lsqA1 ILE 35 H 0.04 0.58 -0.06 -0.55 8.25 8.26 3lsqA1 ILE 35 HA 0.03 0.01 0.39 -0.75 4.18 3.86 3lsqA1 ILE 35 HB 0.06 0.09 0.21 -0.04 1.89 2.20 3lsqA1 ILE 35 HG12 0.14 0.09 0.03 -0.04 1.49 1.70 3lsqA1 ILE 35 HG13 0.21 0.04 0.09 -0.04 1.21 1.50 3lsqA1 ILE 35 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.79 3lsqA1 ILE 35 HD13 0.09 -0.04 -0.06 -0.04 0.88 0.83 3lsqA1 GLU 36 H 0.02 0.59 -0.14 -0.55 8.60 8.52 3lsqA1 GLU 36 HA 0.03 -0.00 0.43 -0.75 4.29 4.00 3lsqA1 GLU 36 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 3lsqA1 GLU 36 HB3 0.01 0.12 0.16 -0.04 1.99 2.24 3lsqA1 GLU 36 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 3lsqA1 GLU 36 HG3 0.02 0.00 -0.24 -0.04 2.34 2.08 3lsqA1 ALA 37 H -0.00 0.57 -0.07 -0.55 8.40 8.35 3lsqA1 ALA 37 HA 0.04 -0.01 0.45 -0.75 4.34 4.06 3lsqA1 ALA 37 HB3 -0.02 0.04 0.14 -0.04 1.41 1.52 3lsqA1 ASP 38 H -0.01 0.64 -0.19 -0.55 8.40 8.29 3lsqA1 ASP 38 HA 0.10 -0.02 0.42 -0.75 4.63 4.38 3lsqA1 ASP 38 HB2 -0.09 0.05 0.09 -0.04 2.71 2.72 3lsqA1 ASP 38 HB3 0.02 0.14 0.13 -0.04 2.70 2.95 3lsqA1 LYS 39 H 0.07 0.52 -0.17 -0.55 8.42 8.29 3lsqA1 LYS 39 HA 0.09 -0.00 0.46 -0.75 4.32 4.11 3lsqA1 LYS 39 HB2 0.05 0.04 0.12 -0.04 1.87 2.03 3lsqA1 LYS 39 HB3 0.04 0.11 0.19 -0.04 1.79 2.09 3lsqA1 LYS 39 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 3lsqA1 LYS 39 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 3lsqA1 LYS 39 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 3lsqA1 LYS 39 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 3lsqA1 LYS 39 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 3lsqA1 LYS 39 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3lsqA1 LYS 40 H 0.08 0.54 -0.08 -0.55 8.42 8.41 3lsqA1 LYS 40 HA 0.04 0.02 0.54 -0.75 4.32 4.16 3lsqA1 LYS 40 HB2 0.08 0.11 0.15 -0.04 1.87 2.17 3lsqA1 LYS 40 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 3lsqA1 LYS 40 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 3lsqA1 LYS 40 HG3 0.04 0.13 0.08 -0.04 1.46 1.67 3lsqA1 LYS 40 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 3lsqA1 LYS 40 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 3lsqA1 LYS 40 HE2 0.04 0.13 -0.13 -0.04 2.99 2.99 3lsqA1 LYS 40 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 3lsqA1 TRP 41 H 0.26 0.60 -0.09 -0.55 7.97 8.19 3lsqA1 TRP 41 HA 0.01 -0.02 0.47 -0.75 4.62 4.33 3lsqA1 TRP 41 HB2 -0.01 0.02 0.09 -0.04 3.23 3.29 3lsqA1 TRP 41 HB3 -0.01 0.12 0.21 -0.04 3.23 3.51 3lsqA1 TRP 41 HD1 -0.00 0.11 0.15 -0.04 7.22 7.43 3lsqA1 TRP 41 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 3lsqA1 TRP 41 HE3 0.01 0.09 -0.05 -0.04 7.59 7.60 3lsqA1 TRP 41 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 3lsqA1 TRP 41 HZ3 0.02 -0.00 -0.02 -0.04 7.13 7.09 3lsqA1 TRP 41 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 3lsqA1 ARG 42 H 0.31 0.79 -0.03 -0.55 8.46 8.97 3lsqA1 ARG 42 HA -0.29 -0.02 0.35 -0.75 4.34 3.62 3lsqA1 ARG 42 HB2 0.12 0.12 0.19 -0.04 1.90 2.29 3lsqA1 ARG 42 HB3 0.06 -0.06 0.04 -0.04 1.80 1.80 3lsqA1 ARG 42 HG2 0.41 -0.06 0.05 -0.04 1.67 2.02 3lsqA1 ARG 42 HG3 0.55 0.13 0.09 -0.04 1.67 2.40 3lsqA1 ARG 42 HD2 0.14 -0.03 0.01 -0.04 3.22 3.30 3lsqA1 ARG 42 HD3 0.22 -0.03 -0.01 -0.04 3.22 3.35 3lsqA1 ARG 43 H 0.01 0.57 -0.18 -0.55 8.46 8.30 3lsqA1 ARG 43 HA 0.03 -0.04 0.53 -0.75 4.34 4.11 3lsqA1 ARG 43 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 3lsqA1 ARG 43 HB3 0.01 0.22 0.20 -0.04 1.80 2.19 3lsqA1 ARG 43 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 3lsqA1 ARG 43 HG3 0.02 -0.02 -0.23 -0.04 1.67 1.40 3lsqA1 ARG 43 HD2 0.11 -0.08 0.11 -0.04 3.22 3.32 3lsqA1 ARG 43 HD3 -0.01 0.02 0.05 -0.04 3.22 3.23 3lsqA1 THR 44 H -0.13 0.54 -0.13 -0.55 8.28 8.01 3lsqA1 THR 44 HA -0.08 -0.01 0.62 -0.75 4.39 4.17 3lsqA1 THR 44 HB -0.14 -0.01 0.15 -0.04 4.32 4.28 3lsqA1 THR 44 HG23 -0.05 0.05 0.06 -0.04 1.22 1.24 3lsqA1 GLN 45 H -0.48 0.51 -0.05 -0.55 8.47 7.90 3lsqA1 GLN 45 HA -0.29 -0.00 0.42 -0.75 4.36 3.73 3lsqA1 GLN 45 HB2 -0.50 0.12 0.17 -0.04 2.15 1.90 3lsqA1 GLN 45 HB3 -0.32 -0.06 0.07 -0.04 2.02 1.67 3lsqA1 GLN 45 HG2 -1.98 0.16 0.01 -0.04 2.40 0.55 3lsqA1 GLN 45 HG3 -1.46 -0.02 0.00 -0.04 2.39 0.87 3lsqA1 GLN 45 HE21 -0.24 0.00 -0.10 -0.04 6.97 6.59 3lsqA1 GLN 45 HE22 -0.56 -0.06 -0.20 -0.04 7.69 6.82 3lsqA1 PHE 46 H 0.00 0.61 -0.04 -0.55 8.34 8.37 3lsqA1 PHE 46 HA -0.08 0.02 0.51 -0.75 4.62 4.32 3lsqA1 PHE 46 HB2 -0.06 0.01 0.09 -0.04 3.15 3.15 3lsqA1 PHE 46 HB3 -0.07 0.08 0.19 -0.04 3.06 3.22 3lsqA1 PHE 46 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.20 3lsqA1 PHE 46 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.30 3lsqA1 PHE 46 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 3lsqA1 LEU 47 H 0.02 0.57 -0.08 -0.55 8.37 8.34 3lsqA1 LEU 47 HA -0.27 0.01 0.53 -0.75 4.35 3.86 3lsqA1 LEU 47 HB2 -0.04 0.13 0.22 -0.04 1.64 1.91 3lsqA1 LEU 47 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 3lsqA1 LEU 47 HG 0.17 0.04 0.10 -0.04 1.64 1.91 3lsqA1 LEU 47 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 3lsqA1 LEU 47 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 3lsqA1 THR 48 H -0.13 0.68 -0.06 -0.55 8.28 8.22 3lsqA1 THR 48 HA -0.09 -0.02 0.46 -0.75 4.39 3.99 3lsqA1 THR 48 HB -0.13 0.09 0.18 -0.04 4.32 4.41 3lsqA1 THR 48 HG23 -0.07 -0.02 -0.09 -0.04 1.22 1.00 3lsqA1 GLU 49 H -0.16 0.60 -0.10 -0.55 8.60 8.40 3lsqA1 GLU 49 HA -0.09 0.01 0.49 -0.75 4.29 3.94 3lsqA1 GLU 49 HB2 -0.15 0.13 0.18 -0.04 2.09 2.21 3lsqA1 GLU 49 HB3 -0.09 -0.05 0.05 -0.04 1.99 1.86 3lsqA1 GLU 49 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.25 3lsqA1 GLU 49 HG3 -0.08 0.06 0.10 -0.04 2.34 2.38 3lsqA1 ALA 50 H -0.32 0.48 -0.17 -0.55 8.40 7.84 3lsqA1 ALA 50 HA -0.18 0.01 0.52 -0.75 4.34 3.94 3lsqA1 ALA 50 HB3 -0.38 0.02 0.13 -0.04 1.41 1.15 3lsqA1 SER 51 H -0.14 0.62 -0.11 -0.55 8.46 8.29 3lsqA1 SER 51 HA -0.07 0.01 0.57 -0.75 4.49 4.25 3lsqA1 SER 51 HB2 -0.08 0.11 0.16 -0.04 3.95 4.11 3lsqA1 SER 51 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 3lsqA1 LYS 52 H -0.08 0.66 -0.02 -0.55 8.42 8.43 3lsqA1 LYS 52 HA -0.04 0.02 0.57 -0.75 4.32 4.12 3lsqA1 LYS 52 HB2 -0.05 0.13 0.18 -0.04 1.87 2.08 3lsqA1 LYS 52 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 3lsqA1 LYS 52 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 3lsqA1 LYS 52 HG3 -0.05 0.10 0.09 -0.04 1.46 1.56 3lsqA1 LYS 52 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 3lsqA1 LYS 52 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 3lsqA1 LYS 52 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3lsqA1 LYS 52 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 3lsqA1 LYS 53 H -0.07 0.46 -0.25 -0.55 8.42 8.00 3lsqA1 LYS 53 HA -0.03 0.02 0.50 -0.75 4.32 4.05 3lsqA1 LYS 53 HB2 -0.07 0.21 0.24 -0.04 1.87 2.21 3lsqA1 LYS 53 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 3lsqA1 LYS 53 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 3lsqA1 LYS 53 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.44 3lsqA1 LYS 53 HD2 -0.06 0.06 0.01 -0.04 1.69 1.67 3lsqA1 LYS 53 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 3lsqA1 LYS 53 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 3lsqA1 LYS 53 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3lsqA1 LEU 54 H -0.05 0.41 -0.21 -0.55 8.37 7.97 3lsqA1 LEU 54 HA -0.03 -0.00 0.50 -0.75 4.35 4.06 3lsqA1 LEU 54 HB2 -0.04 0.14 0.19 -0.04 1.64 1.88 3lsqA1 LEU 54 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 3lsqA1 LEU 54 HG -0.03 -0.06 0.05 -0.04 1.64 1.57 3lsqA1 LEU 54 HD13 -0.05 0.02 0.02 -0.04 0.93 0.87 3lsqA1 LEU 54 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 3lsqA1 ILE 55 H -0.03 0.35 -0.42 -0.55 8.25 7.60 3lsqA1 ILE 55 HA -0.02 0.04 0.65 -0.75 4.18 4.10 3lsqA1 ILE 55 HB -0.02 0.21 0.23 -0.04 1.89 2.26 3lsqA1 ILE 55 HG12 -0.02 -0.00 0.09 -0.04 1.49 1.52 3lsqA1 ILE 55 HG13 -0.03 0.10 0.04 -0.04 1.21 1.28 3lsqA1 ILE 55 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3lsqA1 ILE 55 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.69 3lsqA1 ASN 56 H -0.02 0.43 -0.09 -0.55 8.53 8.31 3lsqA1 ASN 56 HA -0.01 0.03 0.61 -0.75 4.76 4.63 3lsqA1 ASN 56 HB2 -0.02 0.17 0.16 -0.04 2.88 3.16 3lsqA1 ASN 56 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.76 3lsqA1 ASN 56 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3lsqA1 ASN 56 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.71 3lsqA1 ILE 57 H -0.02 0.36 -0.13 -0.55 8.25 7.92 3lsqA1 ILE 57 HA -0.01 0.03 0.55 -0.75 4.18 4.00 3lsqA1 ILE 57 HB -0.02 0.10 0.13 -0.04 1.89 2.06 3lsqA1 ILE 57 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.44 3lsqA1 ILE 57 HG13 -0.02 0.20 0.06 -0.04 1.21 1.41 3lsqA1 ILE 57 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 3lsqA1 ILE 57 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 3lsqA1 CYS 58 H -0.02 0.44 -0.34 -0.55 8.50 8.04 3lsqA1 CYS 58 HA -0.01 -0.01 0.55 -0.75 4.58 4.35 3lsqA1 CYS 58 HB2 -0.01 0.19 0.27 -0.04 2.97 3.37 3lsqA1 CYS 58 HB3 -0.01 0.03 0.08 -0.04 2.97 3.03 3lsqA1 SER 59 H -0.01 0.38 -0.09 -0.55 8.46 8.20 3lsqA1 SER 59 HA -0.01 0.03 0.49 -0.75 4.49 4.25 3lsqA1 SER 59 HB2 -0.01 0.01 0.23 -0.04 3.95 4.14 3lsqA1 SER 59 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.87 3lsqA1 LYS 60 H -0.01 0.92 0.12 -0.55 8.42 8.89 3lsqA1 LYS 60 HA -0.01 -0.00 0.40 -0.75 4.32 3.95 3lsqA1 LYS 60 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 3lsqA1 LYS 60 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 3lsqA1 LYS 60 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 3lsqA1 LYS 60 HG3 -0.01 0.03 0.11 -0.04 1.46 1.56 3lsqA1 LYS 60 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 3lsqA1 LYS 60 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 3lsqA1 LYS 60 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3lsqA1 LYS 60 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3lsqA1 ALA 61 H -0.01 0.41 -0.45 -0.55 8.40 7.81 3lsqA1 ALA 61 HA -0.01 0.02 0.43 -0.75 4.34 4.02 3lsqA1 ALA 61 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3lsqA1 VAL 62 H -0.01 0.49 -0.01 -0.55 8.24 8.17 3lsqA1 VAL 62 HA -0.00 -0.01 0.56 -0.75 4.13 3.92 3lsqA1 VAL 62 HB -0.01 0.13 0.18 -0.04 2.12 2.39 3lsqA1 VAL 62 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 3lsqA1 VAL 62 HG23 -0.01 0.07 0.08 -0.04 0.95 1.06 3lsqA1 GLY 63 H -0.01 0.64 -0.13 -0.55 8.43 8.39 3lsqA1 GLY 63 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 3lsqA1 GLY 63 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 3lsqA1 ALA 64 H -0.00 0.46 -0.19 -0.55 8.40 8.12 3lsqA1 ALA 64 HA -0.00 0.06 0.65 -0.75 4.34 4.29 3lsqA1 ALA 64 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 3lsqA1 LYS 65 H -0.00 0.60 0.00 -0.55 8.42 8.47 3lsqA1 LYS 65 HA -0.00 0.04 0.52 -0.75 4.32 4.13 3lsqA1 LYS 65 HB2 -0.00 0.13 0.27 -0.04 1.87 2.23 3lsqA1 LYS 65 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.73 3lsqA1 LYS 65 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 3lsqA1 LYS 65 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 3lsqA1 LYS 65 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 3lsqA1 LYS 65 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 3lsqA1 LYS 65 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3lsqA1 LYS 65 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 3lsqA1 LYS 66 H -0.00 0.80 0.12 -0.55 8.42 8.78 3lsqA1 LYS 66 HA -0.00 -0.05 0.51 -0.75 4.32 4.03 3lsqA1 LYS 66 HB2 -0.00 0.13 0.08 -0.04 1.87 2.03 3lsqA1 LYS 66 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 3lsqA1 LYS 66 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 3lsqA1 LYS 66 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.39 3lsqA1 LYS 66 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3lsqA1 LYS 66 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 3lsqA1 LYS 66 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 3lsqA1 LYS 66 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3lsqA1 LYS 67 H -0.00 0.30 -0.36 -0.55 8.42 7.80 3lsqA1 LYS 67 HA -0.00 0.02 0.63 -0.75 4.32 4.21 3lsqA1 LYS 67 HB2 -0.00 0.07 0.19 -0.04 1.87 2.09 3lsqA1 LYS 67 HB3 -0.00 0.14 0.16 -0.04 1.79 2.05 3lsqA1 LYS 67 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 3lsqA1 LYS 67 HG3 -0.00 0.01 -0.21 -0.04 1.46 1.22 3lsqA1 LYS 67 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 3lsqA1 LYS 67 HD3 -0.00 0.01 0.11 -0.04 1.68 1.76 3lsqA1 LYS 67 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 3lsqA1 LYS 67 HE3 -0.00 0.01 0.08 -0.04 2.99 3.05 3lsqA1 ALA 68 H -0.00 0.34 -0.27 -0.55 8.40 7.92 3lsqA1 ALA 68 HA -0.00 0.07 0.65 -0.75 4.34 4.30 3lsqA1 ALA 68 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.49 3lsqA1 LYS 69 H -0.00 0.12 -0.47 -0.55 8.42 7.51 3lsqA1 LYS 69 HA -0.00 0.02 0.29 -0.75 4.32 3.87 3lsqA1 LYS 69 HB2 -0.00 0.05 -0.24 -0.04 1.87 1.63 3lsqA1 LYS 69 HB3 -0.00 0.15 0.01 -0.04 1.79 1.91 3lsqA1 LYS 69 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 3lsqA1 LYS 69 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.43 3lsqA1 LYS 69 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3lsqA1 LYS 69 HD3 -0.00 0.07 0.01 -0.04 1.68 1.72 3lsqA1 LYS 69 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3lsqA1 LYS 69 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3lsqA1 GLU 70 H -0.00 0.19 -0.02 -0.55 8.60 8.22 3lsqA1 GLU 70 HA -0.00 0.17 0.90 -0.75 4.29 4.61 3lsqA1 GLU 70 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 3lsqA1 GLU 70 HB3 -0.00 -0.09 -0.05 -0.04 1.99 1.80 3lsqA1 GLU 70 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.19 3lsqA1 GLU 70 HG3 -0.00 0.13 -0.41 -0.04 2.34 2.01 3lsqA1 ALA 71 H -0.00 0.18 0.09 -0.55 8.40 8.13 3lsqA1 ALA 71 HA -0.00 0.13 0.41 -0.75 4.34 4.13 3lsqA1 ALA 71 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3lsqA1 VAL 101 HA -0.00 -0.02 0.26 -0.75 4.13 3.61 3lsqA1 VAL 101 HB -0.00 0.08 -1.16 -0.04 2.12 1.00 3lsqA1 VAL 101 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 3lsqA1 VAL 101 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 3lsqA1 LEU 102 H -0.00 0.31 0.50 -0.55 8.37 8.63 3lsqA1 LEU 102 HA -0.00 0.06 0.45 -0.75 4.35 4.11 3lsqA1 LEU 102 HB2 -0.00 0.01 0.16 -0.04 1.64 1.77 3lsqA1 LEU 102 HB3 -0.00 -0.00 0.10 -0.04 1.64 1.69 3lsqA1 LEU 102 HG -0.00 -0.01 0.09 -0.04 1.64 1.68 3lsqA1 LEU 102 HD13 -0.00 0.04 0.16 -0.04 0.93 1.08 3lsqA1 LEU 102 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 3lsqA1 GLN 103 H -0.00 0.19 -0.12 -0.55 8.47 7.99 3lsqA1 GLN 103 HA -0.00 0.10 0.71 -0.75 4.36 4.42 3lsqA1 GLN 103 HB2 -0.00 0.04 0.07 -0.04 2.15 2.22 3lsqA1 GLN 103 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.99 3lsqA1 GLN 103 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 3lsqA1 GLN 103 HG3 -0.00 -0.00 0.02 -0.04 2.39 2.37 3lsqA1 GLN 103 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3lsqA1 GLN 103 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 3lsqA1 LEU 104 H -0.01 0.19 -0.17 -0.55 8.37 7.84 3lsqA1 LEU 104 HA -0.01 0.01 0.34 -0.75 4.35 3.94 3lsqA1 LEU 104 HB2 -0.01 0.14 0.16 -0.04 1.64 1.90 3lsqA1 LEU 104 HB3 -0.01 0.06 0.14 -0.04 1.64 1.79 3lsqA1 LEU 104 HG -0.01 -0.06 0.09 -0.04 1.64 1.62 3lsqA1 LEU 104 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.89 3lsqA1 LEU 104 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 3lsqA1 LYS 105 H -0.01 0.52 -0.21 -0.55 8.42 8.17 3lsqA1 LYS 105 HA -0.01 0.06 0.59 -0.75 4.32 4.21 3lsqA1 LYS 105 HB2 -0.00 0.09 0.13 -0.04 1.87 2.04 3lsqA1 LYS 105 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.69 3lsqA1 LYS 105 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 3lsqA1 LYS 105 HG3 -0.01 0.09 0.00 -0.04 1.46 1.50 3lsqA1 LYS 105 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 3lsqA1 LYS 105 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3lsqA1 LYS 105 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 3lsqA1 LYS 105 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 3lsqA1 GLN 106 H -0.01 0.38 -0.12 -0.55 8.47 8.18 3lsqA1 GLN 106 HA -0.01 0.02 0.47 -0.75 4.36 4.09 3lsqA1 GLN 106 HB2 -0.00 0.08 0.21 -0.04 2.15 2.40 3lsqA1 GLN 106 HB3 -0.01 0.07 0.23 -0.04 2.02 2.27 3lsqA1 GLN 106 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 3lsqA1 GLN 106 HG3 -0.01 -0.04 -0.09 -0.04 2.39 2.21 3lsqA1 GLN 106 HE21 -0.00 0.02 0.03 -0.04 6.97 6.97 3lsqA1 GLN 106 HE22 -0.01 -0.06 0.05 -0.04 7.69 7.64 3lsqA1 LEU 107 H -0.01 0.75 -0.05 -0.55 8.37 8.52 3lsqA1 LEU 107 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 3lsqA1 LEU 107 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 3lsqA1 LEU 107 HB3 -0.01 0.09 0.09 -0.04 1.64 1.77 3lsqA1 LEU 107 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 3lsqA1 LEU 107 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.89 3lsqA1 LEU 107 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 3lsqA1 SER 108 H -0.01 0.48 -0.22 -0.55 8.46 8.16 3lsqA1 SER 108 HA -0.01 0.02 0.53 -0.75 4.49 4.27 3lsqA1 SER 108 HB2 -0.01 0.15 0.26 -0.04 3.95 4.30 3lsqA1 SER 108 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.81 3lsqA1 LYS 109 H -0.01 0.49 -0.16 -0.55 8.42 8.19 3lsqA1 LYS 109 HA -0.01 0.02 0.42 -0.75 4.32 3.99 3lsqA1 LYS 109 HB2 -0.01 0.17 0.24 -0.04 1.87 2.23 3lsqA1 LYS 109 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 3lsqA1 LYS 109 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.41 3lsqA1 LYS 109 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 3lsqA1 LYS 109 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 3lsqA1 LYS 109 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3lsqA1 LYS 109 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3lsqA1 LYS 109 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3lsqA1 ASP 110 H -0.01 0.53 -0.08 -0.55 8.40 8.30 3lsqA1 ASP 110 HA -0.01 0.02 0.42 -0.75 4.63 4.30 3lsqA1 ASP 110 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 3lsqA1 ASP 110 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.66 3lsqA1 LEU 111 H -0.02 0.68 -0.01 -0.55 8.37 8.48 3lsqA1 LEU 111 HA -0.02 -0.03 0.53 -0.75 4.35 4.07 3lsqA1 LEU 111 HB2 -0.02 0.13 0.16 -0.04 1.64 1.87 3lsqA1 LEU 111 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.58 3lsqA1 LEU 111 HG -0.02 0.12 0.13 -0.04 1.64 1.83 3lsqA1 LEU 111 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.72 3lsqA1 LEU 111 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 3lsqA1 SER 112 H -0.02 0.51 -0.30 -0.55 8.46 8.11 3lsqA1 SER 112 HA -0.02 0.01 0.53 -0.75 4.49 4.25 3lsqA1 SER 112 HB2 -0.01 0.14 0.19 -0.04 3.95 4.22 3lsqA1 SER 112 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 3lsqA1 ASP 113 H -0.01 0.50 -0.11 -0.55 8.40 8.23 3lsqA1 ASP 113 HA -0.01 0.01 0.60 -0.75 4.63 4.48 3lsqA1 ASP 113 HB2 -0.01 0.17 0.28 -0.04 2.71 3.10 3lsqA1 ASP 113 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.62 3lsqA1 GLN 114 H -0.02 0.77 0.08 -0.55 8.47 8.76 3lsqA1 GLN 114 HA -0.01 -0.01 0.48 -0.75 4.36 4.06 3lsqA1 GLN 114 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 3lsqA1 GLN 114 HB3 -0.03 0.12 0.16 -0.04 2.02 2.23 3lsqA1 GLN 114 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.23 3lsqA1 GLN 114 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.35 3lsqA1 GLN 114 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 3lsqA1 GLN 114 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3lsqA1 VAL 115 H -0.02 0.64 -0.16 -0.55 8.24 8.15 3lsqA1 VAL 115 HA -0.04 -0.00 0.52 -0.75 4.13 3.86 3lsqA1 VAL 115 HB -0.02 0.10 0.19 -0.04 2.12 2.34 3lsqA1 VAL 115 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 3lsqA1 VAL 115 HG23 -0.04 0.02 0.04 -0.04 0.95 0.93 3lsqA1 ALA 116 H -0.01 0.54 -0.17 -0.55 8.40 8.20 3lsqA1 ALA 116 HA -0.01 0.01 0.48 -0.75 4.34 4.06 3lsqA1 ALA 116 HB3 -0.01 0.04 0.16 -0.04 1.41 1.56 3lsqA1 GLY 117 H -0.01 0.55 -0.14 -0.55 8.43 8.28 3lsqA1 GLY 117 HA2 -0.00 0.01 0.51 -0.51 4.01 4.01 3lsqA1 GLY 117 HA3 -0.01 0.06 0.33 -0.51 4.01 3.89 3lsqA1 LEU 118 H -0.02 0.70 -0.05 -0.55 8.37 8.46 3lsqA1 LEU 118 HA -0.02 -0.02 0.49 -0.75 4.35 4.04 3lsqA1 LEU 118 HB2 -0.05 0.12 0.22 -0.04 1.64 1.89 3lsqA1 LEU 118 HB3 -0.07 -0.04 0.11 -0.04 1.64 1.61 3lsqA1 LEU 118 HG -0.03 0.08 0.09 -0.04 1.64 1.73 3lsqA1 LEU 118 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3lsqA1 LEU 118 HD23 -0.03 -0.02 0.08 -0.04 0.89 0.88 3lsqA1 ALA 119 H -0.01 0.41 -0.39 -0.55 8.40 7.86 3lsqA1 ALA 119 HA -0.01 0.01 0.44 -0.75 4.34 4.03 3lsqA1 ALA 119 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 3lsqA1 LYS 120 H 0.01 0.45 -0.07 -0.55 8.42 8.25 3lsqA1 LYS 120 HA 0.02 0.03 0.49 -0.75 4.32 4.11 3lsqA1 LYS 120 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 3lsqA1 LYS 120 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 3lsqA1 LYS 120 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.34 3lsqA1 LYS 120 HG3 0.01 -0.02 0.06 -0.04 1.46 1.48 3lsqA1 LYS 120 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3lsqA1 LYS 120 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3lsqA1 LYS 120 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3lsqA1 LYS 120 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 3lsqA1 GLU 121 H 0.01 0.52 -0.09 -0.55 8.60 8.49 3lsqA1 GLU 121 HA 0.03 0.02 0.56 -0.75 4.29 4.15 3lsqA1 GLU 121 HB2 0.00 0.11 0.19 -0.04 2.09 2.35 3lsqA1 GLU 121 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 3lsqA1 GLU 121 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 3lsqA1 GLU 121 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 3lsqA1 ALA 122 H 0.02 0.71 -0.05 -0.55 8.40 8.53 3lsqA1 ALA 122 HA 0.15 -0.04 0.39 -0.75 4.34 4.09 3lsqA1 ALA 122 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 3lsqA1 GLN 123 H 0.08 0.66 -0.22 -0.55 8.47 8.45 3lsqA1 GLN 123 HA 0.12 -0.00 0.43 -0.75 4.36 4.16 3lsqA1 GLN 123 HB2 0.05 0.21 0.20 -0.04 2.15 2.57 3lsqA1 GLN 123 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.99 3lsqA1 GLN 123 HG2 0.04 -0.04 0.04 -0.04 2.40 2.41 3lsqA1 GLN 123 HG3 0.08 -0.03 0.05 -0.04 2.39 2.45 3lsqA1 GLN 123 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 3lsqA1 GLN 123 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 3lsqA1 GLN 124 H 0.07 0.47 -0.19 -0.55 8.47 8.27 3lsqA1 GLN 124 HA 0.03 0.01 0.49 -0.75 4.36 4.13 3lsqA1 GLN 124 HB2 0.04 0.16 0.27 -0.04 2.15 2.59 3lsqA1 GLN 124 HB3 0.03 -0.06 0.01 -0.04 2.02 1.95 3lsqA1 GLN 124 HG2 0.02 0.08 0.08 -0.04 2.40 2.54 3lsqA1 GLN 124 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 3lsqA1 GLN 124 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 3lsqA1 GLN 124 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 3lsqA1 LEU 125 H 0.11 0.64 -0.02 -0.55 8.37 8.56 3lsqA1 LEU 125 HA 0.05 -0.01 0.51 -0.75 4.35 4.15 3lsqA1 LEU 125 HB2 0.31 0.13 0.14 -0.04 1.64 2.18 3lsqA1 LEU 125 HB3 0.18 0.01 0.08 -0.04 1.64 1.87 3lsqA1 LEU 125 HG 0.09 0.10 0.04 -0.04 1.64 1.82 3lsqA1 LEU 125 HD13 0.10 -0.03 -0.22 -0.04 0.93 0.74 3lsqA1 LEU 125 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 3lsqA1 GLU 126 H 0.11 0.55 -0.13 -0.55 8.60 8.59 3lsqA1 GLU 126 HA -0.25 0.01 0.44 -0.75 4.29 3.74 3lsqA1 GLU 126 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 3lsqA1 GLU 126 HB3 -0.14 -0.02 0.02 -0.04 1.99 1.81 3lsqA1 GLU 126 HG2 -0.57 -0.06 0.04 -0.04 2.34 1.71 3lsqA1 GLU 126 HG3 0.13 0.19 0.10 -0.04 2.34 2.72 3lsqA1 GLU 127 H -0.01 0.43 -0.21 -0.55 8.60 8.27 3lsqA1 GLU 127 HA -0.05 0.00 0.44 -0.75 4.29 3.93 3lsqA1 GLU 127 HB2 -0.01 0.00 0.16 -0.04 2.09 2.21 3lsqA1 GLU 127 HB3 -0.01 0.00 0.12 -0.04 1.99 2.07 3lsqA1 GLU 127 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3lsqA1 GLU 127 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 3lsqA1 GLU 128 H -0.01 0.57 -0.07 -0.55 8.60 8.54 3lsqA1 GLU 128 HA -0.02 0.02 0.44 -0.75 4.29 3.98 3lsqA1 GLU 128 HB2 -0.00 0.07 0.21 -0.04 2.09 2.33 3lsqA1 GLU 128 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 3lsqA1 GLU 128 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 3lsqA1 GLU 128 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 3lsqA1 ARG 129 H -0.07 0.73 -0.05 -0.55 8.46 8.52 3lsqA1 ARG 129 HA -0.10 -0.02 0.45 -0.75 4.34 3.91 3lsqA1 ARG 129 HB2 -0.13 0.01 0.09 -0.04 1.90 1.83 3lsqA1 ARG 129 HB3 -0.19 0.09 0.19 -0.04 1.80 1.85 3lsqA1 ARG 129 HG2 -0.26 0.00 -0.21 -0.04 1.67 1.17 3lsqA1 ARG 129 HG3 -0.23 -0.03 0.05 -0.04 1.67 1.42 3lsqA1 ARG 129 HD2 -0.31 -0.04 -0.02 -0.04 3.22 2.81 3lsqA1 ARG 129 HD3 -0.27 -0.03 -0.05 -0.04 3.22 2.83 3lsqA1 ASP 130 H -0.12 0.69 -0.05 -0.55 8.40 8.37 3lsqA1 ASP 130 HA -0.13 -0.00 0.25 -0.75 4.63 4.00 3lsqA1 ASP 130 HB2 -0.08 0.02 0.10 -0.04 2.71 2.71 3lsqA1 ASP 130 HB3 -0.09 0.03 0.02 -0.04 2.70 2.62 3lsqA1 LYS 131 H -0.06 0.48 -0.28 -0.55 8.42 8.02 3lsqA1 LYS 131 HA -0.02 -0.01 0.46 -0.75 4.32 3.99 3lsqA1 LYS 131 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 3lsqA1 LYS 131 HB3 -0.03 0.14 0.21 -0.04 1.79 2.08 3lsqA1 LYS 131 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 3lsqA1 LYS 131 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 3lsqA1 LYS 131 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 3lsqA1 LYS 131 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 3lsqA1 LYS 131 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3lsqA1 LYS 131 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3lsqA1 LEU 132 H -0.04 0.61 -0.02 -0.55 8.37 8.37 3lsqA1 LEU 132 HA -0.01 -0.03 0.45 -0.75 4.35 4.00 3lsqA1 LEU 132 HB2 -0.07 0.17 0.18 -0.04 1.64 1.88 3lsqA1 LEU 132 HB3 -0.03 -0.09 0.00 -0.04 1.64 1.49 3lsqA1 LEU 132 HG -0.03 0.21 0.09 -0.04 1.64 1.88 3lsqA1 LEU 132 HD13 -0.03 -0.05 -0.17 -0.04 0.93 0.64 3lsqA1 LEU 132 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.82 3lsqA1 MET 133 H -0.07 0.54 -0.23 -0.55 8.47 8.16 3lsqA1 MET 133 HA 0.01 -0.04 0.31 -0.75 4.52 4.05 3lsqA1 MET 133 HB2 -0.08 0.19 0.09 -0.04 2.15 2.30 3lsqA1 MET 133 HB3 -0.04 -0.11 0.08 -0.04 2.03 1.92 3lsqA1 MET 133 HG2 -0.28 -0.09 -0.04 -0.04 2.63 2.17 3lsqA1 MET 133 HG3 -0.20 0.23 -0.01 -0.04 2.56 2.54 3lsqA1 MET 133 HE3 -0.44 -0.04 -0.15 -0.04 2.10 1.43 3lsqA1 LEU 134 H -0.00 0.47 -0.39 -0.55 8.37 7.89 3lsqA1 LEU 134 HA 0.05 0.02 0.39 -0.75 4.35 4.05 3lsqA1 LEU 134 HB2 0.01 0.16 0.08 -0.04 1.64 1.85 3lsqA1 LEU 134 HB3 0.03 -0.14 0.07 -0.04 1.64 1.56 3lsqA1 LEU 134 HG -0.01 0.21 0.15 -0.04 1.64 1.96 3lsqA1 LEU 134 HD13 0.00 -0.03 0.04 -0.04 0.93 0.91 3lsqA1 LEU 134 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 3lsqA1 ASN 135 H 0.04 0.40 -0.44 -0.55 8.53 7.97 3lsqA1 ASN 135 HA 0.04 0.16 0.87 -0.75 4.76 5.09 3lsqA1 ASN 135 HB2 0.03 0.08 0.09 -0.04 2.88 3.04 3lsqA1 ASN 135 HB3 0.04 -0.08 0.21 -0.04 2.79 2.91 3lsqA1 ASN 135 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 3lsqA1 ASN 135 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 3lsqA1 VAL 136 H 0.09 0.72 -0.16 -0.55 8.24 8.33 3lsqA1 VAL 136 HA 0.08 0.12 0.99 -0.75 4.13 4.57 3lsqA1 VAL 136 HB 0.20 0.00 0.16 -0.04 2.12 2.44 3lsqA1 VAL 136 HG13 0.17 0.02 -0.13 -0.04 0.97 1.00 3lsqA1 VAL 136 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.94 3lsqA1 GLY 137 H 0.05 0.13 0.01 -0.55 8.43 8.07 3lsqA1 GLY 137 HA2 0.00 0.03 0.48 -0.51 4.01 4.02 3lsqA1 GLY 137 HA3 -0.01 0.11 0.25 -0.51 4.01 3.86 3lsqA1 ASN 138 H -0.21 0.72 0.20 -0.55 8.53 8.70 3lsqA1 ASN 138 HA 0.11 -0.09 0.46 -0.75 4.76 4.49 3lsqA1 ASN 138 HB2 -0.39 0.14 0.02 -0.04 2.88 2.62 3lsqA1 ASN 138 HB3 -0.11 0.09 -0.46 -0.04 2.79 2.27 3lsqA1 ASN 138 HD21 -0.03 -0.23 -0.19 -0.04 7.03 6.54 3lsqA1 ASN 138 HD22 -0.11 0.45 0.01 -0.04 7.74 8.05 3lsqA1 ILE 139 H 0.04 -0.02 0.10 -0.55 8.25 7.82 3lsqA1 ILE 139 HA -0.01 0.06 0.38 -0.75 4.18 3.86 3lsqA1 ILE 139 HB 0.04 -0.09 0.11 -0.04 1.89 1.91 3lsqA1 ILE 139 HG12 0.01 -0.06 0.08 -0.04 1.49 1.48 3lsqA1 ILE 139 HG13 -0.02 -0.04 -0.00 -0.04 1.21 1.10 3lsqA1 ILE 139 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.81 3lsqA1 ILE 139 HD13 -0.06 0.05 -0.11 -0.04 0.88 0.71 3lsqA1 LEU 140 H -0.01 0.08 0.19 -0.55 8.37 8.08 3lsqA1 LEU 140 HA 0.04 0.15 0.47 -0.75 4.35 4.25 3lsqA1 LEU 140 HB2 -0.04 -0.12 0.07 -0.04 1.64 1.51 3lsqA1 LEU 140 HB3 -0.02 0.13 0.00 -0.04 1.64 1.72 3lsqA1 LEU 140 HG -0.02 0.01 0.07 -0.04 1.64 1.66 3lsqA1 LEU 140 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3lsqA1 LEU 140 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 3lsqA1 HIS 141 H 0.11 0.60 0.33 -0.55 8.41 8.91 3lsqA1 HIS 141 HA -0.28 0.03 0.55 -0.75 4.63 4.18 3lsqA1 HIS 141 HB2 -0.34 0.05 0.07 -0.04 3.26 2.99 3lsqA1 HIS 141 HB3 -0.24 -0.01 0.07 -0.04 3.20 2.98 3lsqA1 HIS 141 HD2 -2.00 0.02 0.04 -0.04 6.97 4.98 3lsqA1 HIS 141 HE1 -0.30 0.07 -0.01 -0.04 7.75 7.47 3lsqA1 GLU 142 H -1.03 0.09 0.17 -0.55 8.60 7.28 3lsqA1 GLU 142 HA -0.21 0.19 0.39 -0.75 4.29 3.90 3lsqA1 GLU 142 HB2 -0.50 -0.05 0.10 -0.04 2.09 1.59 3lsqA1 GLU 142 HB3 -0.23 0.04 0.09 -0.04 1.99 1.85 3lsqA1 GLU 142 HG2 -0.21 -0.00 0.04 -0.04 2.34 2.13 3lsqA1 GLU 142 HG3 -0.22 0.09 0.03 -0.04 2.34 2.20 3lsqA1 SER 143 H -0.09 -0.04 -0.34 -0.55 8.46 7.45 3lsqA1 SER 143 HA -0.03 0.21 0.63 -0.75 4.49 4.54 3lsqA1 SER 143 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 3lsqA1 SER 143 HB3 0.07 -0.05 -0.00 -0.04 3.93 3.91 3lsqA1 VAL 144 H -0.02 0.33 -0.35 -0.55 8.24 7.64 3lsqA1 VAL 144 HA -0.01 0.04 0.44 -0.75 4.13 3.84 3lsqA1 VAL 144 HB -0.01 0.06 0.07 -0.04 2.12 2.19 3lsqA1 VAL 144 HG13 0.00 0.09 -0.08 -0.04 0.97 0.95 3lsqA1 VAL 144 HG23 0.01 -0.05 0.11 -0.04 0.95 0.98 3lsqA1 PRO 145 HA 0.01 0.07 0.51 -0.51 4.44 4.52 3lsqA1 PRO 145 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.24 3lsqA1 PRO 145 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3lsqA1 PRO 145 HG2 0.02 0.08 0.07 -0.04 2.03 2.15 3lsqA1 PRO 145 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 3lsqA1 PRO 145 HD2 0.00 0.16 -0.19 -0.04 3.68 3.61 3lsqA1 PRO 145 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 3lsqA1 ILE 146 H 0.03 0.16 0.16 -0.55 8.25 8.05 3lsqA1 ILE 146 HA 0.11 0.15 0.86 -0.75 4.18 4.55 3lsqA1 ILE 146 HB 0.03 -0.06 0.24 -0.04 1.89 2.07 3lsqA1 ILE 146 HG12 -0.01 0.04 0.04 -0.04 1.49 1.51 3lsqA1 ILE 146 HG13 -0.05 -0.05 0.05 -0.04 1.21 1.12 3lsqA1 ILE 146 HG23 -0.01 0.03 -0.00 -0.04 0.93 0.90 3lsqA1 ILE 146 HD13 -0.03 0.05 -0.11 -0.04 0.88 0.75 3lsqA1 ALA 147 H 0.23 0.30 0.26 -0.55 8.40 8.64 3lsqA1 ALA 147 HA 0.08 0.11 0.52 -0.75 4.34 4.30 3lsqA1 ALA 147 HB3 0.02 0.03 -0.08 -0.04 1.41 1.33 3lsqA1 GLN 148 H -0.23 0.11 0.16 -0.55 8.47 7.96 3lsqA1 GLN 148 HA -0.26 0.20 0.74 -0.75 4.36 4.29 3lsqA1 GLN 148 HB2 -0.33 -0.05 0.09 -0.04 2.15 1.82 3lsqA1 GLN 148 HB3 -0.29 0.06 0.01 -0.04 2.02 1.76 3lsqA1 GLN 148 HG2 -1.60 0.10 -0.11 -0.04 2.40 0.74 3lsqA1 GLN 148 HG3 -1.36 -0.03 -0.03 -0.04 2.39 0.93 3lsqA1 GLN 148 HE21 -0.12 0.01 0.04 -0.04 6.97 6.86 3lsqA1 GLN 148 HE22 -0.24 0.05 0.06 -0.04 7.69 7.51 3lsqA1 ASP 149 H -0.10 0.05 0.06 -0.55 8.40 7.86 3lsqA1 ASP 149 HA -0.05 0.20 0.65 -0.75 4.63 4.67 3lsqA1 ASP 149 HB2 -0.06 0.11 0.04 -0.04 2.71 2.75 3lsqA1 ASP 149 HB3 -0.05 0.00 0.18 -0.04 2.70 2.79 3lsqA1 GLU 150 H -0.02 0.34 0.12 -0.55 8.60 8.49 3lsqA1 GLU 150 HA -0.00 0.01 0.39 -0.75 4.29 3.94 3lsqA1 GLU 150 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 3lsqA1 GLU 150 HB3 0.01 0.07 -0.12 -0.04 1.99 1.90 3lsqA1 GLU 150 HG2 0.00 -0.08 -0.00 -0.04 2.34 2.23 3lsqA1 GLU 150 HG3 -0.00 0.08 -0.00 -0.04 2.34 2.38 3lsqA1 GLU 151 H -0.01 0.07 -0.19 -0.55 8.60 7.93 3lsqA1 GLU 151 HA 0.02 0.09 0.30 -0.75 4.29 3.94 3lsqA1 GLU 151 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 3lsqA1 GLU 151 HB3 0.00 0.01 -0.02 -0.04 1.99 1.93 3lsqA1 GLU 151 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 3lsqA1 GLU 151 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3lsqA1 THR 152 H -0.01 0.02 -0.27 -0.55 8.28 7.48 3lsqA1 THR 152 HA 0.01 0.26 0.95 -0.75 4.39 4.85 3lsqA1 THR 152 HB 0.00 0.03 0.08 -0.04 4.32 4.40 3lsqA1 THR 152 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 3lsqA1 GLY 153 H -0.01 0.42 0.08 -0.55 8.43 8.37 3lsqA1 GLY 153 HA2 0.01 0.10 0.41 -0.51 4.01 4.02 3lsqA1 GLY 153 HA3 -0.00 -0.13 0.18 -0.51 4.01 3.55 3lsqA1 ASN 154 H 0.01 0.24 -0.08 -0.55 8.53 8.15 3lsqA1 ASN 154 HA 0.01 0.08 0.59 -0.75 4.76 4.70 3lsqA1 ASN 154 HB2 0.01 0.06 -0.05 -0.04 2.88 2.86 3lsqA1 ASN 154 HB3 0.02 -0.01 -0.11 -0.04 2.79 2.64 3lsqA1 ASN 154 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 3lsqA1 ASN 154 HD22 0.02 0.04 -0.08 -0.04 7.74 7.67 3lsqA1 THR 155 H 0.02 0.50 0.33 -0.55 8.28 8.58 3lsqA1 THR 155 HA 0.01 0.17 0.86 -0.75 4.39 4.68 3lsqA1 THR 155 HB 0.03 -0.02 0.20 -0.04 4.32 4.49 3lsqA1 THR 155 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 3lsqA1 VAL 156 H -0.00 0.19 0.13 -0.55 8.24 8.01 3lsqA1 VAL 156 HA 0.00 0.09 0.79 -0.75 4.13 4.25 3lsqA1 VAL 156 HB -0.03 0.00 0.11 -0.04 2.12 2.17 3lsqA1 VAL 156 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.71 3lsqA1 VAL 156 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 3lsqA1 VAL 157 H 0.04 0.68 0.47 -0.55 8.24 8.88 3lsqA1 VAL 157 HA 0.04 0.12 0.62 -0.75 4.13 4.16 3lsqA1 VAL 157 HB 0.04 0.02 0.08 -0.04 2.12 2.21 3lsqA1 VAL 157 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 3lsqA1 VAL 157 HG23 0.18 0.00 -0.08 -0.04 0.95 1.02 3lsqA1 ARG 158 H 0.03 0.32 0.31 -0.55 8.46 8.57 3lsqA1 ARG 158 HA 0.02 0.16 0.78 -0.75 4.34 4.54 3lsqA1 ARG 158 HB2 0.06 -0.10 -0.07 -0.04 1.90 1.75 3lsqA1 ARG 158 HB3 0.07 0.07 -0.09 -0.04 1.80 1.81 3lsqA1 ARG 158 HG2 0.02 0.07 0.03 -0.04 1.67 1.76 3lsqA1 ARG 158 HG3 0.01 -0.02 -0.35 -0.04 1.67 1.27 3lsqA1 ARG 158 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 3lsqA1 ARG 158 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3lsqA1 THR 159 H 0.01 0.26 0.22 -0.55 8.28 8.22 3lsqA1 THR 159 HA -0.00 0.18 1.01 -0.75 4.39 4.83 3lsqA1 THR 159 HB -0.04 0.09 0.12 -0.04 4.32 4.45 3lsqA1 THR 159 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 3lsqA1 PHE 160 H -0.24 0.78 0.36 -0.55 8.34 8.69 3lsqA1 PHE 160 HA -0.20 0.11 0.90 -0.75 4.62 4.67 3lsqA1 PHE 160 HB2 -0.47 0.01 -0.11 -0.04 3.15 2.54 3lsqA1 PHE 160 HB3 -1.60 -0.02 0.06 -0.04 3.06 1.45 3lsqA1 PHE 160 HD2 -0.13 0.06 -0.06 -0.04 7.28 7.11 3lsqA1 PHE 160 HE2 0.03 0.01 -0.18 -0.04 7.38 7.19 3lsqA1 PHE 160 HZ 0.02 0.06 -0.03 -0.04 7.32 7.33 3lsqA1 GLY 161 H -0.56 0.12 0.12 -0.55 8.43 7.57 3lsqA1 GLY 161 HA2 -0.67 0.05 0.30 -0.51 4.01 3.19 3lsqA1 GLY 161 HA3 -0.66 0.16 0.33 -0.51 4.01 3.33 3lsqA1 ASN 162 H -0.22 0.23 0.14 -0.55 8.53 8.13 3lsqA1 ASN 162 HA -0.18 0.11 0.68 -0.75 4.76 4.62 3lsqA1 ASN 162 HB2 -0.13 0.04 0.14 -0.04 2.88 2.89 3lsqA1 ASN 162 HB3 -0.10 0.08 0.29 -0.04 2.79 3.02 3lsqA1 ASN 162 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.92 3lsqA1 ASN 162 HD22 -0.06 0.07 0.06 -0.04 7.74 7.76 3lsqA1 THR 163 H -0.25 0.30 0.07 -0.55 8.28 7.86 3lsqA1 THR 163 HA -0.54 0.16 0.43 -0.75 4.39 3.68 3lsqA1 THR 163 HB -0.15 0.00 0.04 -0.04 4.32 4.17 3lsqA1 THR 163 HG23 0.05 0.03 -0.19 -0.04 1.22 1.06 3lsqA1 THR 164 H -0.38 -0.04 -0.45 -0.55 8.28 6.86 3lsqA1 THR 164 HA -0.79 0.26 0.67 -0.75 4.39 3.78 3lsqA1 THR 164 HB -0.16 0.03 0.10 -0.04 4.32 4.25 3lsqA1 THR 164 HG23 -0.26 -0.01 -0.13 -0.04 1.22 0.78 3lsqA1 LYS 165 H -0.15 0.16 -0.18 -0.55 8.42 7.69 3lsqA1 LYS 165 HA 0.04 -0.03 0.42 -0.75 4.32 4.00 3lsqA1 LYS 165 HB2 0.02 -0.06 0.17 -0.04 1.87 1.96 3lsqA1 LYS 165 HB3 0.26 0.04 0.07 -0.04 1.79 2.13 3lsqA1 LYS 165 HG2 0.07 0.06 -0.26 -0.04 1.46 1.29 3lsqA1 LYS 165 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3lsqA1 LYS 165 HD2 -0.02 -0.06 0.09 -0.04 1.69 1.66 3lsqA1 LYS 165 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 3lsqA1 LYS 165 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3lsqA1 LYS 165 HE3 -0.06 -0.03 0.06 -0.04 2.99 2.92 3lsqA1 ARG 166 H 0.07 0.10 0.22 -0.55 8.46 8.30 3lsqA1 ARG 166 HA 0.11 0.40 0.96 -0.75 4.34 5.06 3lsqA1 ARG 166 HB2 0.05 -0.10 0.11 -0.04 1.90 1.92 3lsqA1 ARG 166 HB3 0.04 0.02 0.06 -0.04 1.80 1.88 3lsqA1 ARG 166 HG2 0.14 0.12 -0.22 -0.04 1.67 1.66 3lsqA1 ARG 166 HG3 0.07 -0.08 -0.01 -0.04 1.67 1.61 3lsqA1 ARG 166 HD2 0.05 0.10 0.20 -0.04 3.22 3.54 3lsqA1 ARG 166 HD3 0.23 0.18 0.08 -0.04 3.22 3.66 3lsqA1 ALA 167 H 0.00 0.52 -0.06 -0.55 8.40 8.31 3lsqA1 ALA 167 HA 0.00 0.14 0.65 -0.75 4.34 4.37 3lsqA1 ALA 167 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.23 3lsqA1 LYS 168 H 0.01 0.14 0.11 -0.55 8.42 8.12 3lsqA1 LYS 168 HA -0.01 0.13 0.25 -0.75 4.32 3.94 3lsqA1 LYS 168 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 3lsqA1 LYS 168 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 3lsqA1 LYS 168 HG2 -0.01 -0.02 -0.26 -0.04 1.46 1.13 3lsqA1 LYS 168 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 3lsqA1 LYS 168 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 3lsqA1 LYS 168 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 3lsqA1 LYS 168 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 3lsqA1 LYS 168 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 3lsqA1 LEU 169 H 0.02 0.13 0.09 -0.55 8.37 8.06 3lsqA1 LEU 169 HA -0.03 0.17 0.82 -0.75 4.35 4.56 3lsqA1 LEU 169 HB2 0.04 0.04 0.03 -0.04 1.64 1.72 3lsqA1 LEU 169 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.48 3lsqA1 LEU 169 HG -0.01 -0.05 -0.12 -0.04 1.64 1.42 3lsqA1 LEU 169 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 3lsqA1 LEU 169 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.73 3lsqA1 ASN 170 H -0.06 0.13 0.13 -0.55 8.53 8.19 3lsqA1 ASN 170 HA -0.01 0.15 0.68 -0.75 4.76 4.83 3lsqA1 ASN 170 HB2 -0.14 -0.02 0.13 -0.04 2.88 2.81 3lsqA1 ASN 170 HB3 -0.10 0.19 -0.01 -0.04 2.79 2.83 3lsqA1 ASN 170 HD21 -0.16 0.03 0.00 -0.04 7.03 6.86 3lsqA1 ASN 170 HD22 -0.15 0.14 0.00 -0.04 7.74 7.69 3lsqA1 HIS 171 H 0.06 0.20 0.14 -0.55 8.41 8.28 3lsqA1 HIS 171 HA 0.05 0.13 0.32 -0.75 4.63 4.38 3lsqA1 HIS 171 HB2 0.09 -0.01 0.11 -0.04 3.26 3.41 3lsqA1 HIS 171 HB3 0.13 0.26 0.20 -0.04 3.20 3.75 3lsqA1 HIS 171 HD2 0.06 0.01 0.06 -0.04 6.97 7.05 3lsqA1 HIS 171 HE1 0.02 0.30 -0.02 -0.04 7.75 8.00 3lsqA1 VAL 172 H -0.57 0.12 -0.21 -0.55 8.24 7.04 3lsqA1 VAL 172 HA -0.02 0.05 0.34 -0.75 4.13 3.74 3lsqA1 VAL 172 HB -0.19 -0.02 -0.00 -0.04 2.12 1.87 3lsqA1 VAL 172 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 3lsqA1 VAL 172 HG23 -0.30 0.01 -0.12 -0.04 0.95 0.50 3lsqA1 SER 173 H -0.10 0.07 -0.20 -0.55 8.46 7.68 3lsqA1 SER 173 HA -0.06 0.06 0.45 -0.75 4.49 4.19 3lsqA1 SER 173 HB2 -0.06 0.05 0.10 -0.04 3.95 4.00 3lsqA1 SER 173 HB3 -0.08 0.06 0.02 -0.04 3.93 3.88 3lsqA1 ILE 174 H 0.01 0.54 -0.28 -0.55 8.25 7.98 3lsqA1 ILE 174 HA 0.09 0.05 0.35 -0.75 4.18 3.91 3lsqA1 ILE 174 HB 0.12 0.04 0.05 -0.04 1.89 2.06 3lsqA1 ILE 174 HG12 0.24 0.00 -0.07 -0.04 1.49 1.62 3lsqA1 ILE 174 HG13 0.08 -0.05 -0.19 -0.04 1.21 1.01 3lsqA1 ILE 174 HG23 0.22 -0.00 -0.21 -0.04 0.93 0.90 3lsqA1 ILE 174 HD13 0.10 0.03 -0.31 -0.04 0.88 0.66 3lsqA1 MET 175 H 0.08 0.63 -0.03 -0.55 8.47 8.61 3lsqA1 MET 175 HA 0.10 0.02 0.29 -0.75 4.52 4.18 3lsqA1 MET 175 HB2 0.07 0.06 0.11 -0.04 2.15 2.35 3lsqA1 MET 175 HB3 0.07 -0.08 0.01 -0.04 2.03 1.99 3lsqA1 MET 175 HG2 0.09 -0.02 -0.03 -0.04 2.63 2.63 3lsqA1 MET 175 HG3 0.12 0.17 0.08 -0.04 2.56 2.88 3lsqA1 MET 175 HE3 0.06 0.02 -0.14 -0.04 2.10 2.00 3lsqA1 GLU 176 H 0.02 0.45 -0.37 -0.55 8.60 8.15 3lsqA1 GLU 176 HA 0.02 0.03 0.60 -0.75 4.29 4.19 3lsqA1 GLU 176 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 3lsqA1 GLU 176 HB3 -0.03 0.11 0.20 -0.04 1.99 2.23 3lsqA1 GLU 176 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 3lsqA1 GLU 176 HG3 -0.05 0.06 -0.32 -0.04 2.34 1.99 3lsqA1 ARG 177 H -0.06 0.60 0.00 -0.55 8.46 8.45 3lsqA1 ARG 177 HA -0.09 0.03 0.43 -0.75 4.34 3.96 3lsqA1 ARG 177 HB2 -0.58 0.10 0.16 -0.04 1.90 1.54 3lsqA1 ARG 177 HB3 -0.67 -0.07 0.11 -0.04 1.80 1.13 3lsqA1 ARG 177 HG2 -0.22 -0.06 0.05 -0.04 1.67 1.41 3lsqA1 ARG 177 HG3 -0.21 0.18 0.13 -0.04 1.67 1.73 3lsqA1 ARG 177 HD2 -0.57 0.00 -0.04 -0.04 3.22 2.57 3lsqA1 ARG 177 HD3 -0.54 -0.00 0.02 -0.04 3.22 2.65 3lsqA1 LEU 178 H 0.15 0.44 -0.30 -0.55 8.37 8.11 3lsqA1 LEU 178 HA 0.27 0.07 0.53 -0.75 4.35 4.47 3lsqA1 LEU 178 HB2 0.12 0.03 0.05 -0.04 1.64 1.80 3lsqA1 LEU 178 HB3 0.10 -0.07 -0.06 -0.04 1.64 1.56 3lsqA1 LEU 178 HG 0.32 0.10 -0.13 -0.04 1.64 1.89 3lsqA1 LEU 178 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 3lsqA1 LEU 178 HD23 0.02 -0.01 -0.34 -0.04 0.89 0.53 3lsqA1 GLY 179 H 0.06 0.40 -0.34 -0.55 8.43 8.01 3lsqA1 GLY 179 HA2 0.04 0.06 0.35 -0.51 4.01 3.96 3lsqA1 GLY 179 HA3 0.05 0.06 0.43 -0.51 4.01 4.04 3lsqA1 MET 180 H 0.06 0.25 -0.05 -0.55 8.47 8.19 3lsqA1 MET 180 HA 0.05 0.17 0.75 -0.75 4.52 4.74 3lsqA1 MET 180 HB2 0.06 0.02 -0.02 -0.04 2.15 2.17 3lsqA1 MET 180 HB3 0.05 -0.01 0.21 -0.04 2.03 2.24 3lsqA1 MET 180 HG2 0.04 -0.08 -0.14 -0.04 2.63 2.40 3lsqA1 MET 180 HG3 0.05 0.34 -0.39 -0.04 2.56 2.52 3lsqA1 MET 180 HE3 0.03 0.07 0.06 -0.04 2.10 2.22 3lsqA1 MET 181 H 0.06 0.26 0.01 -0.55 8.47 8.25 3lsqA1 MET 181 HA 0.09 0.30 0.92 -0.75 4.52 5.08 3lsqA1 MET 181 HB2 0.07 0.02 -0.04 -0.04 2.15 2.17 3lsqA1 MET 181 HB3 0.06 -0.01 -0.05 -0.04 2.03 1.99 3lsqA1 MET 181 HG2 0.07 -0.07 -0.52 -0.04 2.63 2.07 3lsqA1 MET 181 HG3 0.09 0.07 -0.14 -0.04 2.56 2.54 3lsqA1 MET 181 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 3lsqA1 ASP 182 H 0.11 0.74 0.25 -0.55 8.40 8.95 3lsqA1 ASP 182 HA 0.06 0.14 1.03 -0.75 4.63 5.10 3lsqA1 ASP 182 HB2 0.05 0.09 -0.17 -0.04 2.71 2.64 3lsqA1 ASP 182 HB3 0.06 0.00 0.12 -0.04 2.70 2.84 3lsqA1 THR 183 H 0.06 0.19 0.08 -0.55 8.28 8.06 3lsqA1 THR 183 HA 0.11 0.35 0.95 -0.75 4.39 5.04 3lsqA1 THR 183 HB 0.07 0.07 0.22 -0.04 4.32 4.64 3lsqA1 THR 183 HG23 0.09 0.01 -0.17 -0.04 1.22 1.11 3lsqA1 SER 184 H 0.05 0.01 -0.03 -0.55 8.46 7.95 3lsqA1 SER 184 HA 0.03 0.21 0.52 -0.75 4.49 4.50 3lsqA1 SER 184 HB2 0.02 0.03 0.19 -0.04 3.95 4.15 3lsqA1 SER 184 HB3 0.03 0.07 0.15 -0.04 3.93 4.13 3lsqA1 LYS 185 H 0.03 0.21 0.16 -0.55 8.42 8.27 3lsqA1 LYS 185 HA 0.03 0.05 0.45 -0.75 4.32 4.09 3lsqA1 LYS 185 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 3lsqA1 LYS 185 HB3 0.02 0.00 0.04 -0.04 1.79 1.81 3lsqA1 LYS 185 HG2 0.02 -0.03 0.10 -0.04 1.46 1.51 3lsqA1 LYS 185 HG3 0.02 0.07 0.04 -0.04 1.46 1.55 3lsqA1 LYS 185 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 3lsqA1 LYS 185 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 3lsqA1 LYS 185 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 3lsqA1 LYS 185 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 3lsqA1 ALA 186 H 0.02 0.06 -0.21 -0.55 8.40 7.73 3lsqA1 ALA 186 HA 0.02 0.12 0.42 -0.75 4.34 4.15 3lsqA1 ALA 186 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 3lsqA1 VAL 187 H 0.04 0.28 -0.47 -0.55 8.24 7.54 3lsqA1 VAL 187 HA 0.03 0.17 0.71 -0.75 4.13 4.28 3lsqA1 VAL 187 HB 0.06 0.12 -0.14 -0.04 2.12 2.12 3lsqA1 VAL 187 HG13 0.04 -0.01 -0.38 -0.04 0.97 0.58 3lsqA1 VAL 187 HG23 0.04 0.00 -0.16 -0.04 0.95 0.80 3lsqA1 THR 188 H 0.04 0.38 0.03 -0.55 8.28 8.19 3lsqA1 THR 188 HA 0.06 0.24 0.08 -0.75 4.39 4.02 3lsqA1 THR 188 HB 0.06 -0.06 -0.21 -0.04 4.32 4.07 3lsqA1 THR 188 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 3lsqA1 SER 189 H 0.03 0.56 -0.11 -0.55 8.46 8.40 3lsqA1 SER 189 HA 0.03 0.06 0.58 -0.75 4.49 4.41 3lsqA1 SER 189 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 3lsqA1 SER 189 HB3 0.02 -0.10 0.08 -0.04 3.93 3.89 3lsqA1 MET 190 H 0.03 0.21 -0.55 -0.55 8.47 7.61 3lsqA1 MET 190 HA 0.01 0.07 0.64 -0.75 4.52 4.49 3lsqA1 MET 190 HB2 0.02 0.28 0.15 -0.04 2.15 2.56 3lsqA1 MET 190 HB3 0.01 -0.05 -0.11 -0.04 2.03 1.84 3lsqA1 MET 190 HG2 0.01 -0.06 0.03 -0.04 2.63 2.56 3lsqA1 MET 190 HG3 0.02 0.19 0.07 -0.04 2.56 2.79 3lsqA1 MET 190 HE3 0.01 0.02 0.02 -0.04 2.10 2.11 3lsqA1 ALA 191 H 0.03 0.26 0.00 -0.55 8.40 8.14 3lsqA1 ALA 191 HA 0.02 0.16 0.78 -0.75 4.34 4.55 3lsqA1 ALA 191 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 3lsqA1 GLY 192 H 0.05 0.32 -0.01 -0.55 8.43 8.24 3lsqA1 GLY 192 HA2 0.06 0.02 0.38 -0.51 4.01 3.97 3lsqA1 GLY 192 HA3 0.07 0.11 0.61 -0.51 4.01 4.29 3lsqA1 GLY 193 H 0.11 0.09 0.14 -0.55 8.43 8.22 3lsqA1 GLY 193 HA2 0.10 -0.07 0.37 -0.51 4.01 3.90 3lsqA1 GLY 193 HA3 0.14 0.06 0.34 -0.51 4.01 4.05 3lsqA1 ARG 194 H 0.10 0.07 0.21 -0.55 8.46 8.28 3lsqA1 ARG 194 HA 0.07 0.02 0.39 -0.75 4.34 4.07 3lsqA1 ARG 194 HB2 -0.21 0.18 -0.07 -0.04 1.90 1.76 3lsqA1 ARG 194 HB3 -0.11 -0.01 0.30 -0.04 1.80 1.94 3lsqA1 ARG 194 HG2 -0.01 0.01 0.09 -0.04 1.67 1.71 3lsqA1 ARG 194 HG3 0.03 -0.14 -0.12 -0.04 1.67 1.40 3lsqA1 ARG 194 HD2 -0.19 0.05 -0.09 -0.04 3.22 2.96 3lsqA1 ARG 194 HD3 -0.19 0.09 -0.03 -0.04 3.22 3.05 3lsqA1 SER 195 H 0.15 0.18 -0.30 -0.55 8.46 7.95 3lsqA1 SER 195 HA 0.21 0.09 0.83 -0.75 4.49 4.88 3lsqA1 SER 195 HB2 0.05 -0.07 0.03 -0.04 3.95 3.91 3lsqA1 SER 195 HB3 0.13 0.20 -0.13 -0.04 3.93 4.09 3lsqA1 TYR 196 H -0.13 0.29 0.18 -0.55 8.29 8.07 3lsqA1 TYR 196 HA 0.04 0.22 0.77 -0.75 4.56 4.84 3lsqA1 TYR 196 HB2 0.04 -0.04 -0.08 -0.04 3.06 2.94 3lsqA1 TYR 196 HB3 0.05 0.09 -0.35 -0.04 2.98 2.73 3lsqA1 TYR 196 HD2 0.05 0.02 -0.30 -0.04 7.15 6.88 3lsqA1 TYR 196 HE2 0.05 0.01 0.02 -0.04 6.85 6.88 3lsqA1 VAL 197 H 0.14 0.54 0.32 -0.55 8.24 8.69 3lsqA1 VAL 197 HA -0.03 0.16 0.79 -0.75 4.13 4.30 3lsqA1 VAL 197 HB 0.05 -0.08 0.13 -0.04 2.12 2.19 3lsqA1 VAL 197 HG13 0.04 -0.00 -0.22 -0.04 0.97 0.74 3lsqA1 VAL 197 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 3lsqA1 LEU 198 H 0.07 0.21 0.13 -0.55 8.37 8.24 3lsqA1 LEU 198 HA 0.12 0.28 1.00 -0.75 4.35 4.99 3lsqA1 LEU 198 HB2 0.12 -0.02 0.04 -0.04 1.64 1.74 3lsqA1 LEU 198 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.64 3lsqA1 LEU 198 HG 0.43 -0.02 -0.18 -0.04 1.64 1.83 3lsqA1 LEU 198 HD13 0.16 0.01 -0.08 -0.04 0.93 0.97 3lsqA1 LEU 198 HD23 0.11 0.02 0.00 -0.04 0.89 0.98 3lsqA1 LYS 199 H 0.06 0.76 0.31 -0.55 8.42 9.00 3lsqA1 LYS 199 HA 0.04 0.18 0.88 -0.75 4.32 4.67 3lsqA1 LYS 199 HB2 0.04 0.03 0.00 -0.04 1.87 1.90 3lsqA1 LYS 199 HB3 0.03 -0.02 0.08 -0.04 1.79 1.85 3lsqA1 LYS 199 HG2 0.03 0.05 -0.11 -0.04 1.46 1.40 3lsqA1 LYS 199 HG3 0.05 -0.08 -0.57 -0.04 1.46 0.81 3lsqA1 LYS 199 HD2 0.04 0.13 -0.06 -0.04 1.69 1.75 3lsqA1 LYS 199 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 3lsqA1 LYS 199 HE2 0.03 -0.00 -0.10 -0.04 2.99 2.87 3lsqA1 LYS 199 HE3 0.04 -0.06 -0.23 -0.04 2.99 2.70 3lsqA1 GLY 200 H 0.03 0.18 0.16 -0.55 8.43 8.26 3lsqA1 GLY 200 HA2 0.02 0.11 0.37 -0.51 4.01 4.01 3lsqA1 GLY 200 HA3 0.03 0.09 0.26 -0.51 4.01 3.87 3lsqA1 GLY 201 H 0.02 0.23 0.21 -0.55 8.43 8.35 3lsqA1 GLY 201 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 3lsqA1 GLY 201 HA3 0.01 0.11 0.36 -0.51 4.01 3.99 3lsqA1 LEU 202 H 0.04 0.37 -0.11 -0.55 8.37 8.12 3lsqA1 LEU 202 HA 0.03 0.10 0.59 -0.75 4.35 4.32 3lsqA1 LEU 202 HB2 0.06 0.17 0.13 -0.04 1.64 1.96 3lsqA1 LEU 202 HB3 0.05 -0.04 0.02 -0.04 1.64 1.64 3lsqA1 LEU 202 HG 0.05 -0.02 -0.02 -0.04 1.64 1.60 3lsqA1 LEU 202 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 3lsqA1 LEU 202 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 3lsqA1 VAL 203 H 0.04 0.34 -0.40 -0.55 8.24 7.67 3lsqA1 VAL 203 HA 0.05 0.04 0.50 -0.75 4.13 3.97 3lsqA1 VAL 203 HB 0.03 0.13 -0.04 -0.04 2.12 2.21 3lsqA1 VAL 203 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 3lsqA1 VAL 203 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.67 3lsqA1 GLN 204 H 0.03 0.33 -0.21 -0.55 8.47 8.07 3lsqA1 GLN 204 HA 0.03 0.05 0.42 -0.75 4.36 4.10 3lsqA1 GLN 204 HB2 0.02 0.10 0.13 -0.04 2.15 2.36 3lsqA1 GLN 204 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 3lsqA1 GLN 204 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 3lsqA1 GLN 204 HG3 0.02 0.02 -0.06 -0.04 2.39 2.33 3lsqA1 GLN 204 HE21 0.01 0.03 -0.07 -0.04 6.97 6.89 3lsqA1 GLN 204 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 3lsqA1 LEU 205 H 0.02 0.47 -0.17 -0.55 8.37 8.14 3lsqA1 LEU 205 HA 0.00 0.07 0.38 -0.75 4.35 4.04 3lsqA1 LEU 205 HB2 -0.01 0.06 0.08 -0.04 1.64 1.74 3lsqA1 LEU 205 HB3 0.01 0.05 0.15 -0.04 1.64 1.82 3lsqA1 LEU 205 HG -0.00 -0.04 -0.27 -0.04 1.64 1.29 3lsqA1 LEU 205 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.81 3lsqA1 LEU 205 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 3lsqA1 GLN 206 H 0.03 0.59 -0.16 -0.55 8.47 8.39 3lsqA1 GLN 206 HA 0.03 -0.03 0.44 -0.75 4.36 4.05 3lsqA1 GLN 206 HB2 0.05 -0.01 0.11 -0.04 2.15 2.26 3lsqA1 GLN 206 HB3 0.05 0.11 0.24 -0.04 2.02 2.37 3lsqA1 GLN 206 HG2 0.05 0.04 -0.27 -0.04 2.40 2.17 3lsqA1 GLN 206 HG3 0.05 -0.10 -0.02 -0.04 2.39 2.28 3lsqA1 GLN 206 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 3lsqA1 GLN 206 HE22 0.07 -0.08 -0.00 -0.04 7.69 7.63 3lsqA1 VAL 207 H 0.04 0.64 -0.15 -0.55 8.24 8.22 3lsqA1 VAL 207 HA 0.05 -0.04 0.44 -0.75 4.13 3.83 3lsqA1 VAL 207 HB 0.05 0.14 0.16 -0.04 2.12 2.43 3lsqA1 VAL 207 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.96 3lsqA1 VAL 207 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 3lsqA1 ALA 208 H 0.05 0.59 -0.10 -0.55 8.40 8.39 3lsqA1 ALA 208 HA 0.14 0.07 0.41 -0.75 4.34 4.21 3lsqA1 ALA 208 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 3lsqA1 LEU 209 H 0.03 0.60 -0.20 -0.55 8.37 8.25 3lsqA1 LEU 209 HA 0.08 0.02 0.38 -0.75 4.35 4.07 3lsqA1 LEU 209 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 3lsqA1 LEU 209 HB3 0.08 -0.10 -0.03 -0.04 1.64 1.55 3lsqA1 LEU 209 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 3lsqA1 LEU 209 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 3lsqA1 LEU 209 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 3lsqA1 VAL 210 H 0.04 0.54 -0.10 -0.55 8.24 8.16 3lsqA1 VAL 210 HA 0.01 -0.03 0.41 -0.75 4.13 3.77 3lsqA1 VAL 210 HB 0.04 0.12 0.19 -0.04 2.12 2.43 3lsqA1 VAL 210 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3lsqA1 VAL 210 HG23 0.03 0.02 0.00 -0.04 0.95 0.97 3lsqA1 SER 211 H 0.05 0.68 -0.04 -0.55 8.46 8.60 3lsqA1 SER 211 HA 0.07 -0.01 0.38 -0.75 4.49 4.18 3lsqA1 SER 211 HB2 0.14 0.00 0.12 -0.04 3.95 4.17 3lsqA1 SER 211 HB3 0.22 0.12 0.16 -0.04 3.93 4.39 3lsqA1 TYR 212 H -0.18 0.70 -0.02 -0.55 8.29 8.24 3lsqA1 TYR 212 HA -0.68 0.01 0.47 -0.75 4.56 3.60 3lsqA1 TYR 212 HB2 -1.11 0.04 0.10 -0.04 3.06 2.05 3lsqA1 TYR 212 HB3 -0.29 0.05 0.12 -0.04 2.98 2.83 3lsqA1 TYR 212 HD2 -0.15 -0.01 -0.06 -0.04 7.15 6.90 3lsqA1 TYR 212 HE2 -0.28 0.01 -0.08 -0.04 6.85 6.46 3lsqA1 SER 213 H -0.02 0.61 -0.24 -0.55 8.46 8.26 3lsqA1 SER 213 HA -0.23 -0.00 0.31 -0.75 4.49 3.81 3lsqA1 SER 213 HB2 -0.08 0.15 0.18 -0.04 3.95 4.17 3lsqA1 SER 213 HB3 -0.24 -0.14 -0.04 -0.04 3.93 3.46 3lsqA1 LEU 214 H -0.04 0.59 -0.12 -0.55 8.37 8.25 3lsqA1 LEU 214 HA -0.02 -0.02 0.44 -0.75 4.35 4.00 3lsqA1 LEU 214 HB2 0.02 0.03 0.13 -0.04 1.64 1.77 3lsqA1 LEU 214 HB3 0.04 0.13 0.19 -0.04 1.64 1.95 3lsqA1 LEU 214 HG 0.05 -0.01 -0.20 -0.04 1.64 1.44 3lsqA1 LEU 214 HD13 0.05 -0.02 0.03 -0.04 0.93 0.96 3lsqA1 LEU 214 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 3lsqA1 ASP 215 H 0.02 0.61 -0.09 -0.55 8.40 8.39 3lsqA1 ASP 215 HA 0.06 -0.02 0.39 -0.75 4.63 4.31 3lsqA1 ASP 215 HB2 0.14 0.11 0.14 -0.04 2.71 3.05 3lsqA1 ASP 215 HB3 0.15 -0.05 0.03 -0.04 2.70 2.78 3lsqA1 PHE 216 H -0.03 0.63 -0.22 -0.55 8.34 8.16 3lsqA1 PHE 216 HA -0.11 -0.01 0.33 -0.75 4.62 4.08 3lsqA1 PHE 216 HB2 -0.56 0.14 0.09 -0.04 3.15 2.78 3lsqA1 PHE 216 HB3 -0.25 0.10 0.09 -0.04 3.06 2.96 3lsqA1 PHE 216 HD2 -0.19 -0.00 -0.13 -0.04 7.28 6.91 3lsqA1 PHE 216 HE2 0.05 0.04 -0.07 -0.04 7.38 7.36 3lsqA1 PHE 216 HZ 0.07 -0.07 -0.30 -0.04 7.32 6.98 3lsqA1 LEU 217 H 0.01 0.43 -0.24 -0.55 8.37 8.03 3lsqA1 LEU 217 HA -0.09 0.07 0.50 -0.75 4.35 4.07 3lsqA1 LEU 217 HB2 -0.08 0.13 0.07 -0.04 1.64 1.71 3lsqA1 LEU 217 HB3 -0.31 -0.09 -0.10 -0.04 1.64 1.10 3lsqA1 LEU 217 HG -0.15 0.17 -0.03 -0.04 1.64 1.59 3lsqA1 LEU 217 HD13 -0.32 -0.03 -0.15 -0.04 0.93 0.39 3lsqA1 LEU 217 HD23 -0.48 -0.01 -0.15 -0.04 0.89 0.22 3lsqA1 VAL 218 H 0.02 0.62 0.01 -0.55 8.24 8.34 3lsqA1 VAL 218 HA 0.08 0.24 0.56 -0.75 4.13 4.25 3lsqA1 VAL 218 HB 0.04 0.04 0.17 -0.04 2.12 2.33 3lsqA1 VAL 218 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 3lsqA1 VAL 218 HG23 0.06 0.06 0.05 -0.04 0.95 1.08 3lsqA1 LYS 219 H -0.02 0.65 -0.20 -0.55 8.42 8.30 3lsqA1 LYS 219 HA -0.01 0.00 0.34 -0.75 4.32 3.91 3lsqA1 LYS 219 HB2 -0.13 0.17 0.07 -0.04 1.87 1.94 3lsqA1 LYS 219 HB3 -0.07 -0.07 0.07 -0.04 1.79 1.67 3lsqA1 LYS 219 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 3lsqA1 LYS 219 HG3 0.01 0.14 0.06 -0.04 1.46 1.63 3lsqA1 LYS 219 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.60 3lsqA1 LYS 219 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3lsqA1 LYS 219 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.94 3lsqA1 LYS 219 HE3 0.08 0.00 -0.05 -0.04 2.99 2.99 3lsqA1 ARG 220 H 0.02 0.33 -0.70 -0.55 8.46 7.55 3lsqA1 ARG 220 HA -0.01 0.11 0.74 -0.75 4.34 4.42 3lsqA1 ARG 220 HB2 0.10 0.05 0.11 -0.04 1.90 2.11 3lsqA1 ARG 220 HB3 0.14 -0.09 0.14 -0.04 1.80 1.95 3lsqA1 ARG 220 HG2 -0.08 -0.06 -0.02 -0.04 1.67 1.47 3lsqA1 ARG 220 HG3 -0.21 0.03 -0.19 -0.04 1.67 1.25 3lsqA1 ARG 220 HD2 -0.37 0.13 -0.08 -0.04 3.22 2.85 3lsqA1 ARG 220 HD3 -0.02 -0.10 -0.03 -0.04 3.22 3.03 3lsqA1 GLY 221 H 0.05 0.52 -0.21 -0.55 8.43 8.25 3lsqA1 GLY 221 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 3lsqA1 GLY 221 HA3 -0.05 0.03 0.38 -0.51 4.01 3.86 3lsqA1 TYR 222 H 0.29 0.47 -0.08 -0.55 8.29 8.42 3lsqA1 TYR 222 HA -0.04 0.14 0.57 -0.75 4.56 4.47 3lsqA1 TYR 222 HB2 0.01 -0.02 -0.32 -0.04 3.06 2.69 3lsqA1 TYR 222 HB3 0.03 -0.11 -0.45 -0.04 2.98 2.42 3lsqA1 TYR 222 HD2 0.00 0.09 -0.39 -0.04 7.15 6.81 3lsqA1 TYR 222 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.65 3lsqA1 THR 223 H 0.02 0.84 0.38 -0.55 8.28 8.98 3lsqA1 THR 223 HA 0.10 0.18 0.84 -0.75 4.39 4.75 3lsqA1 THR 223 HB 0.07 -0.03 0.23 -0.04 4.32 4.55 3lsqA1 THR 223 HG23 0.19 0.04 -0.05 -0.04 1.22 1.36 3lsqA1 PRO 224 HA 0.17 0.15 0.55 -0.51 4.44 4.80 3lsqA1 PRO 224 HB2 0.09 -0.02 0.04 -0.04 2.28 2.35 3lsqA1 PRO 224 HB3 0.09 0.01 0.08 -0.04 2.02 2.16 3lsqA1 PRO 224 HG2 0.07 0.01 0.09 -0.04 2.03 2.15 3lsqA1 PRO 224 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 3lsqA1 PRO 224 HD2 0.09 0.06 0.25 -0.04 3.68 4.04 3lsqA1 PRO 224 HD3 0.10 0.40 0.26 -0.04 3.65 4.37 3lsqA1 PHE 225 H 0.24 0.54 0.28 -0.55 8.34 8.85 3lsqA1 PHE 225 HA 0.03 0.11 0.70 -0.75 4.62 4.70 3lsqA1 PHE 225 HB2 0.12 0.11 -0.25 -0.04 3.15 3.09 3lsqA1 PHE 225 HB3 -0.00 -0.13 -0.05 -0.04 3.06 2.84 3lsqA1 PHE 225 HD2 -0.22 -0.01 -0.27 -0.04 7.28 6.75 3lsqA1 PHE 225 HE2 -0.60 -0.01 -0.13 -0.04 7.38 6.60 3lsqA1 PHE 225 HZ -0.97 0.04 -0.07 -0.04 7.32 6.27 3lsqA1 TYR 226 H -0.09 0.23 0.09 -0.55 8.29 7.97 3lsqA1 TYR 226 HA 0.09 0.30 0.98 -0.75 4.56 5.18 3lsqA1 TYR 226 HB2 -0.00 -0.04 0.06 -0.04 3.06 3.04 3lsqA1 TYR 226 HB3 -0.09 -0.04 0.18 -0.04 2.98 2.99 3lsqA1 TYR 226 HD2 -0.02 0.00 0.01 -0.04 7.15 7.11 3lsqA1 TYR 226 HE2 -0.03 -0.08 -0.02 -0.04 6.85 6.68 3lsqA1 PRO 227 HA -0.11 0.13 0.58 -0.51 4.44 4.53 3lsqA1 PRO 227 HB2 0.05 0.24 0.03 -0.04 2.28 2.56 3lsqA1 PRO 227 HB3 0.21 -0.05 -0.01 -0.04 2.02 2.12 3lsqA1 PRO 227 HG2 0.09 0.03 -0.11 -0.04 2.03 2.00 3lsqA1 PRO 227 HG3 0.02 -0.11 -0.00 -0.04 2.03 1.90 3lsqA1 PRO 227 HD2 -0.14 0.25 0.34 -0.04 3.68 4.09 3lsqA1 PRO 227 HD3 0.13 0.15 0.12 -0.04 3.65 4.01 3lsqA1 PRO 228 HA -0.30 0.05 0.71 -0.51 4.44 4.39 3lsqA1 PRO 228 HB2 0.01 0.16 0.06 -0.04 2.28 2.46 3lsqA1 PRO 228 HB3 -0.09 -0.00 0.17 -0.04 2.02 2.06 3lsqA1 PRO 228 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 3lsqA1 PRO 228 HG3 -0.05 0.05 0.12 -0.04 2.03 2.10 3lsqA1 PRO 228 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 3lsqA1 PRO 228 HD3 -0.09 0.17 0.21 -0.04 3.65 3.90 3lsqA1 PHE 229 H -0.34 0.12 0.17 -0.55 8.34 7.74 3lsqA1 PHE 229 HA -0.07 0.18 0.69 -0.75 4.62 4.67 3lsqA1 PHE 229 HB2 -0.32 -0.01 0.09 -0.04 3.15 2.87 3lsqA1 PHE 229 HB3 0.02 -0.01 0.20 -0.04 3.06 3.23 3lsqA1 PHE 229 HD2 -0.04 0.03 -0.26 -0.04 7.28 6.97 3lsqA1 PHE 229 HE2 -0.20 0.07 0.08 -0.04 7.38 7.29 3lsqA1 PHE 229 HZ 0.06 -0.01 0.09 -0.04 7.32 7.42 3lsqA1 PHE 230 H -0.02 0.09 -0.14 -0.55 8.34 7.72 3lsqA1 PHE 230 HA 0.05 0.30 0.82 -0.75 4.62 5.04 3lsqA1 PHE 230 HB2 0.02 -0.04 -0.09 -0.04 3.15 3.00 3lsqA1 PHE 230 HB3 0.02 0.01 -0.23 -0.04 3.06 2.82 3lsqA1 PHE 230 HD2 -0.02 0.06 -0.17 -0.04 7.28 7.11 3lsqA1 PHE 230 HE2 -0.06 0.02 -0.09 -0.04 7.38 7.21 3lsqA1 PHE 230 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 3lsqA1 LEU 231 H 0.23 0.65 0.26 -0.55 8.37 8.96 3lsqA1 LEU 231 HA 0.15 0.14 0.72 -0.75 4.35 4.61 3lsqA1 LEU 231 HB2 0.14 -0.00 -0.03 -0.04 1.64 1.71 3lsqA1 LEU 231 HB3 0.12 -0.00 -0.03 -0.04 1.64 1.69 3lsqA1 LEU 231 HG 0.10 -0.01 -0.42 -0.04 1.64 1.27 3lsqA1 LEU 231 HD13 0.05 -0.02 -0.30 -0.04 0.93 0.62 3lsqA1 LEU 231 HD23 0.09 0.03 0.00 -0.04 0.89 0.97 3lsqA1 ASN 232 H 0.11 0.14 0.11 -0.55 8.53 8.35 3lsqA1 ASN 232 HA 0.09 0.28 0.57 -0.75 4.76 4.95 3lsqA1 ASN 232 HB2 0.08 -0.07 0.09 -0.04 2.88 2.95 3lsqA1 ASN 232 HB3 0.07 -0.06 0.10 -0.04 2.79 2.86 3lsqA1 ASN 232 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 3lsqA1 ASN 232 HD22 0.06 -0.01 0.04 -0.04 7.74 7.78 3lsqA1 ARG 233 H 0.15 0.34 0.21 -0.55 8.46 8.61 3lsqA1 ARG 233 HA 0.42 0.10 0.31 -0.75 4.34 4.41 3lsqA1 ARG 233 HB2 0.37 0.06 0.04 -0.04 1.90 2.34 3lsqA1 ARG 233 HB3 0.12 -0.04 0.15 -0.04 1.80 1.99 3lsqA1 ARG 233 HG2 0.03 0.01 -0.05 -0.04 1.67 1.62 3lsqA1 ARG 233 HG3 0.01 0.03 -0.34 -0.04 1.67 1.33 3lsqA1 ARG 233 HD2 -0.12 -0.06 -0.00 -0.04 3.22 3.00 3lsqA1 ARG 233 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.07 3lsqA1 ASP 234 H 0.08 0.06 -0.09 -0.55 8.40 7.91 3lsqA1 ASP 234 HA 0.04 0.13 0.35 -0.75 4.63 4.40 3lsqA1 ASP 234 HB2 0.04 -0.02 0.10 -0.04 2.71 2.78 3lsqA1 ASP 234 HB3 0.05 -0.06 0.03 -0.04 2.70 2.69 3lsqA1 VAL 235 H 0.09 0.03 -0.35 -0.55 8.24 7.46 3lsqA1 VAL 235 HA 0.06 0.17 0.35 -0.75 4.13 3.95 3lsqA1 VAL 235 HB 0.09 -0.05 0.06 -0.04 2.12 2.17 3lsqA1 VAL 235 HG13 0.07 0.02 -0.12 -0.04 0.97 0.90 3lsqA1 VAL 235 HG23 0.06 0.01 -0.02 -0.04 0.95 0.95 3lsqA1 MET 236 H 0.14 0.54 -0.16 -0.55 8.47 8.45 3lsqA1 MET 236 HA 0.04 -0.01 0.31 -0.75 4.52 4.11 3lsqA1 MET 236 HB2 0.14 0.04 -0.08 -0.04 2.15 2.21 3lsqA1 MET 236 HB3 0.23 0.07 0.01 -0.04 2.03 2.31 3lsqA1 MET 236 HG2 -0.40 0.01 -0.12 -0.04 2.63 2.08 3lsqA1 MET 236 HG3 -0.55 -0.01 -0.23 -0.04 2.56 1.73 3lsqA1 MET 236 HE3 0.03 0.01 -0.15 -0.04 2.10 1.95 3lsqA1 GLY 237 H 0.19 0.53 -0.29 -0.55 8.43 8.31 3lsqA1 GLY 237 HA2 0.35 -0.04 0.38 -0.51 4.01 4.19 3lsqA1 GLY 237 HA3 0.11 0.12 0.25 -0.51 4.01 3.98 3lsqA1 GLU 238 H 0.07 0.35 -0.50 -0.55 8.60 7.97 3lsqA1 GLU 238 HA 0.02 0.17 0.40 -0.75 4.29 4.13 3lsqA1 GLU 238 HB2 0.04 0.05 -0.00 -0.04 2.09 2.14 3lsqA1 GLU 238 HB3 0.02 0.03 -0.12 -0.04 1.99 1.88 3lsqA1 GLU 238 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 3lsqA1 GLU 238 HG3 0.04 0.10 0.08 -0.04 2.34 2.52 3lsqA1 VAL 239 H 0.05 0.29 -0.24 -0.55 8.24 7.78 3lsqA1 VAL 239 HA 0.05 0.17 0.82 -0.75 4.13 4.41 3lsqA1 VAL 239 HB 0.03 -0.11 0.10 -0.04 2.12 2.10 3lsqA1 VAL 239 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 3lsqA1 VAL 239 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 3lsqA1 ALA 240 H 0.03 0.36 -0.08 -0.55 8.40 8.17 3lsqA1 ALA 240 HA -0.04 0.05 0.90 -0.75 4.34 4.49 3lsqA1 ALA 240 HB3 -0.27 -0.01 -0.06 -0.04 1.41 1.03 3lsqA1 GLN 241 H -0.01 0.07 0.12 -0.55 8.47 8.10 3lsqA1 GLN 241 HA 0.08 0.24 0.67 -0.75 4.36 4.60 3lsqA1 GLN 241 HB2 0.01 -0.06 0.15 -0.04 2.15 2.21 3lsqA1 GLN 241 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 3lsqA1 GLN 241 HG2 0.10 0.19 0.07 -0.04 2.40 2.72 3lsqA1 GLN 241 HG3 0.07 0.02 -0.02 -0.04 2.39 2.43 3lsqA1 GLN 241 HE21 -0.02 -0.13 0.12 -0.04 6.97 6.90 3lsqA1 GLN 241 HE22 0.02 0.11 0.07 -0.04 7.69 7.85 3lsqA1 LEU 242 H 0.09 0.28 0.21 -0.55 8.37 8.40 3lsqA1 LEU 242 HA 0.35 0.10 0.33 -0.75 4.35 4.37 3lsqA1 LEU 242 HB2 0.07 0.09 0.18 -0.04 1.64 1.94 3lsqA1 LEU 242 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 3lsqA1 LEU 242 HG 0.03 -0.07 0.10 -0.04 1.64 1.67 3lsqA1 LEU 242 HD13 -0.05 0.02 0.05 -0.04 0.93 0.91 3lsqA1 LEU 242 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 3lsqA1 SER 243 H 0.06 0.10 -0.29 -0.55 8.46 7.78 3lsqA1 SER 243 HA 0.05 0.13 0.69 -0.75 4.49 4.61 3lsqA1 SER 243 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 3lsqA1 SER 243 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 3lsqA1 GLN 244 H 0.00 0.65 -0.20 -0.55 8.47 8.37 3lsqA1 GLN 244 HA -0.04 0.07 0.64 -0.75 4.36 4.27 3lsqA1 GLN 244 HB2 -0.22 0.19 0.07 -0.04 2.15 2.15 3lsqA1 GLN 244 HB3 -0.17 -0.02 0.01 -0.04 2.02 1.81 3lsqA1 GLN 244 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.31 3lsqA1 GLN 244 HG3 -0.04 -0.06 0.07 -0.04 2.39 2.32 3lsqA1 GLN 244 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 3lsqA1 GLN 244 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.61 3lsqA1 PHE 245 H 0.04 0.25 -0.17 -0.55 8.34 7.91 3lsqA1 PHE 245 HA -0.13 0.06 0.48 -0.75 4.62 4.28 3lsqA1 PHE 245 HB2 -0.06 0.12 0.10 -0.04 3.15 3.27 3lsqA1 PHE 245 HB3 -0.06 0.03 -0.05 -0.04 3.06 2.93 3lsqA1 PHE 245 HD2 -0.44 -0.00 -0.03 -0.04 7.28 6.76 3lsqA1 PHE 245 HE2 -0.61 0.04 -0.13 -0.04 7.38 6.65 3lsqA1 PHE 245 HZ -0.18 -0.03 -0.33 -0.04 7.32 6.74 3lsqA1 ASP 246 H 0.13 0.19 -0.27 -0.55 8.40 7.90 3lsqA1 ASP 246 HA 0.07 0.07 0.38 -0.75 4.63 4.40 3lsqA1 ASP 246 HB2 0.06 0.04 0.15 -0.04 2.71 2.92 3lsqA1 ASP 246 HB3 0.04 0.08 0.10 -0.04 2.70 2.87 3lsqA1 GLU 247 H 0.01 0.26 -0.21 -0.55 8.60 8.12 3lsqA1 GLU 247 HA 0.00 0.11 0.32 -0.75 4.29 3.97 3lsqA1 GLU 247 HB2 0.00 0.10 0.06 -0.04 2.09 2.21 3lsqA1 GLU 247 HB3 0.01 -0.06 0.01 -0.04 1.99 1.90 3lsqA1 GLU 247 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 3lsqA1 GLU 247 HG3 0.02 -0.07 -0.07 -0.04 2.34 2.18 3lsqA1 GLU 248 H -0.03 0.45 -0.04 -0.55 8.60 8.43 3lsqA1 GLU 248 HA -0.02 0.01 1.19 -0.75 4.29 4.71 3lsqA1 GLU 248 HB2 -0.05 0.11 0.16 -0.04 2.09 2.26 3lsqA1 GLU 248 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 3lsqA1 GLU 248 HG2 -0.00 -0.05 -0.48 -0.04 2.34 1.77 3lsqA1 GLU 248 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 3lsqA1 LEU 249 H -0.04 0.29 0.10 -0.55 8.37 8.17 3lsqA1 LEU 249 HA 0.04 0.18 0.54 -0.75 4.35 4.36 3lsqA1 LEU 249 HB2 -0.05 0.00 0.12 -0.04 1.64 1.67 3lsqA1 LEU 249 HB3 0.14 0.09 -0.02 -0.04 1.64 1.81 3lsqA1 LEU 249 HG -0.25 0.04 -0.23 -0.04 1.64 1.16 3lsqA1 LEU 249 HD13 -0.88 -0.03 -0.16 -0.04 0.93 -0.18 3lsqA1 LEU 249 HD23 -0.07 0.05 -0.07 -0.04 0.89 0.76 3lsqA1 TYR 250 H 0.22 0.19 0.16 -0.55 8.29 8.31 3lsqA1 TYR 250 HA 0.06 0.12 0.80 -0.75 4.56 4.78 3lsqA1 TYR 250 HB2 -0.01 -0.08 0.07 -0.04 3.06 3.00 3lsqA1 TYR 250 HB3 -0.03 0.09 -0.05 -0.04 2.98 2.95 3lsqA1 TYR 250 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 3lsqA1 TYR 250 HE2 0.02 0.02 -0.17 -0.04 6.85 6.68 3lsqA1 GLN 251 H 0.10 0.16 0.18 -0.55 8.47 8.36 3lsqA1 GLN 251 HA -0.36 0.24 0.92 -0.75 4.36 4.41 3lsqA1 GLN 251 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 3lsqA1 GLN 251 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.90 3lsqA1 GLN 251 HG2 -0.32 0.03 0.01 -0.04 2.40 2.08 3lsqA1 GLN 251 HG3 -0.80 0.02 0.01 -0.04 2.39 1.57 3lsqA1 GLN 251 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 3lsqA1 GLN 251 HE22 0.09 0.04 -0.04 -0.04 7.69 7.74 3lsqA1 VAL 252 H -0.27 0.83 0.30 -0.55 8.24 8.55 3lsqA1 VAL 252 HA -0.14 0.16 0.86 -0.75 4.13 4.25 3lsqA1 VAL 252 HB -0.38 -0.07 -0.11 -0.04 2.12 1.52 3lsqA1 VAL 252 HG13 -0.36 0.01 -0.13 -0.04 0.97 0.45 3lsqA1 VAL 252 HG23 -0.08 0.00 -0.26 -0.04 0.95 0.57 3lsqA1 SER 253 H -0.13 0.24 0.14 -0.55 8.46 8.17 3lsqA1 SER 253 HA -0.16 0.20 0.73 -0.75 4.49 4.51 3lsqA1 SER 253 HB2 -0.08 -0.01 0.04 -0.04 3.95 3.85 3lsqA1 SER 253 HB3 -0.10 0.02 -0.16 -0.04 3.93 3.65 3lsqA1 GLY 254 H -0.09 0.26 -0.14 -0.55 8.43 7.90 3lsqA1 GLY 254 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 3lsqA1 GLY 254 HA3 -0.06 0.16 0.72 -0.51 4.01 4.31 3lsqA1 ASP 255 H -0.10 0.20 -0.17 -0.55 8.40 7.78 3lsqA1 ASP 255 HA -0.04 0.07 0.49 -0.75 4.63 4.40 3lsqA1 ASP 255 HB2 -0.04 -0.00 0.05 -0.04 2.71 2.67 3lsqA1 ASP 255 HB3 -0.06 0.02 0.10 -0.04 2.70 2.72 3lsqA1 GLY 256 H -0.04 0.21 0.22 -0.55 8.43 8.28 3lsqA1 GLY 256 HA2 -0.02 0.00 0.31 -0.51 4.01 3.78 3lsqA1 GLY 256 HA3 -0.03 0.01 0.35 -0.51 4.01 3.84 3lsqA1 ASP 257 H -0.03 0.06 0.16 -0.55 8.40 8.05 3lsqA1 ASP 257 HA -0.03 0.03 0.46 -0.75 4.63 4.34 3lsqA1 ASP 257 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 3lsqA1 ASP 257 HB3 -0.01 0.05 0.09 -0.04 2.70 2.78 3lsqA1 LYS 258 H -0.05 0.04 0.18 -0.55 8.42 8.04 3lsqA1 LYS 258 HA -0.14 0.18 0.64 -0.75 4.32 4.25 3lsqA1 LYS 258 HB2 -0.07 -0.08 0.18 -0.04 1.87 1.86 3lsqA1 LYS 258 HB3 -0.16 0.04 -0.00 -0.04 1.79 1.63 3lsqA1 LYS 258 HG2 -0.14 0.09 0.01 -0.04 1.46 1.38 3lsqA1 LYS 258 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.34 3lsqA1 LYS 258 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.59 3lsqA1 LYS 258 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 3lsqA1 LYS 258 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.85 3lsqA1 LYS 258 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 3lsqA1 LYS 259 H -0.25 0.61 0.37 -0.55 8.42 8.60 3lsqA1 LYS 259 HA -0.00 0.10 0.88 -0.75 4.32 4.54 3lsqA1 LYS 259 HB2 -0.32 -0.02 -0.12 -0.04 1.87 1.37 3lsqA1 LYS 259 HB3 -0.00 -0.03 -0.16 -0.04 1.79 1.56 3lsqA1 LYS 259 HG2 -0.02 -0.12 -0.40 -0.04 1.46 0.89 3lsqA1 LYS 259 HG3 -0.14 0.21 -0.55 -0.04 1.46 0.94 3lsqA1 LYS 259 HD2 -0.55 -0.00 -0.17 -0.04 1.69 0.93 3lsqA1 LYS 259 HD3 -0.07 -0.07 -0.23 -0.04 1.68 1.27 3lsqA1 LYS 259 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.84 3lsqA1 LYS 259 HE3 -0.00 -0.10 -0.12 -0.04 2.99 2.73 3lsqA1 TYR 260 H 0.20 0.62 0.33 -0.55 8.29 8.89 3lsqA1 TYR 260 HA 0.06 0.29 1.05 -0.75 4.56 5.21 3lsqA1 TYR 260 HB2 0.07 -0.07 0.02 -0.04 3.06 3.04 3lsqA1 TYR 260 HB3 0.04 0.14 -0.02 -0.04 2.98 3.09 3lsqA1 TYR 260 HD2 0.13 0.08 -0.29 -0.04 7.15 7.03 3lsqA1 TYR 260 HE2 0.18 -0.02 -0.11 -0.04 6.85 6.87 3lsqA1 LEU 261 H 0.15 0.40 0.16 -0.55 8.37 8.52 3lsqA1 LEU 261 HA 0.17 0.27 0.85 -0.75 4.35 4.88 3lsqA1 LEU 261 HB2 0.10 -0.07 0.12 -0.04 1.64 1.75 3lsqA1 LEU 261 HB3 -0.13 0.08 0.05 -0.04 1.64 1.61 3lsqA1 LEU 261 HG -0.06 -0.06 -0.10 -0.04 1.64 1.38 3lsqA1 LEU 261 HD13 -0.68 -0.01 -0.06 -0.04 0.93 0.15 3lsqA1 LEU 261 HD23 -0.27 0.02 -0.05 -0.04 0.89 0.55 3lsqA1 ILE 262 H 0.15 0.52 0.29 -0.55 8.25 8.66 3lsqA1 ILE 262 HA 0.06 0.00 0.51 -0.75 4.18 4.00 3lsqA1 ILE 262 HB -0.00 -0.03 0.04 -0.04 1.89 1.86 3lsqA1 ILE 262 HG12 0.03 0.07 0.21 -0.04 1.49 1.75 3lsqA1 ILE 262 HG13 -0.09 -0.06 -0.07 -0.04 1.21 0.95 3lsqA1 ILE 262 HG23 0.09 0.05 -0.20 -0.04 0.93 0.82 3lsqA1 ILE 262 HD13 -0.12 0.04 -0.12 -0.04 0.88 0.64 3lsqA1 ALA 263 H 0.01 0.09 0.22 -0.55 8.40 8.17 3lsqA1 ALA 263 HA 0.02 0.27 0.83 -0.75 4.34 4.70 3lsqA1 ALA 263 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 3lsqA1 THR 264 H -0.03 0.19 0.04 -0.55 8.28 7.93 3lsqA1 THR 264 HA -0.07 0.15 0.40 -0.75 4.39 4.12 3lsqA1 THR 264 HB 0.02 0.22 -0.01 -0.04 4.32 4.50 3lsqA1 THR 264 HG23 0.00 -0.04 -0.15 -0.04 1.22 0.99 3lsqA1 SER 265 H -0.07 0.21 -0.01 -0.55 8.46 8.05 3lsqA1 SER 265 HA -0.07 0.19 0.52 -0.75 4.49 4.38 3lsqA1 SER 265 HB2 -0.06 0.06 0.01 -0.04 3.95 3.93 3lsqA1 SER 265 HB3 -0.05 0.10 -0.08 -0.04 3.93 3.85 3lsqA1 GLU 266 H -0.01 0.03 -0.36 -0.55 8.60 7.73 3lsqA1 GLU 266 HA -0.06 0.08 0.40 -0.75 4.29 3.96 3lsqA1 GLU 266 HB2 0.15 -0.01 -0.00 -0.04 2.09 2.18 3lsqA1 GLU 266 HB3 0.06 -0.02 -0.06 -0.04 1.99 1.92 3lsqA1 GLU 266 HG2 0.48 0.01 -0.05 -0.04 2.34 2.74 3lsqA1 GLU 266 HG3 0.16 -0.02 -0.09 -0.04 2.34 2.36 3lsqA1 MET 267 H -0.03 0.25 -0.33 -0.55 8.47 7.82 3lsqA1 MET 267 HA -0.01 0.11 0.44 -0.75 4.52 4.31 3lsqA1 MET 267 HB2 -0.02 0.11 0.13 -0.04 2.15 2.34 3lsqA1 MET 267 HB3 -0.01 0.02 -0.07 -0.04 2.03 1.93 3lsqA1 MET 267 HG2 -0.03 0.12 -0.07 -0.04 2.63 2.60 3lsqA1 MET 267 HG3 -0.02 -0.10 -0.01 -0.04 2.56 2.39 3lsqA1 MET 267 HE3 -0.08 0.02 -0.02 -0.04 2.10 1.97 3lsqA1 PRO 268 HA 0.01 0.07 0.39 -0.51 4.44 4.39 3lsqA1 PRO 268 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 3lsqA1 PRO 268 HB3 0.04 0.08 0.03 -0.04 2.02 2.13 3lsqA1 PRO 268 HG2 -0.07 0.13 0.12 -0.04 2.03 2.16 3lsqA1 PRO 268 HG3 0.01 0.12 0.05 -0.04 2.03 2.17 3lsqA1 PRO 268 HD2 -0.05 0.03 0.05 -0.04 3.68 3.67 3lsqA1 PRO 268 HD3 -0.00 0.08 0.06 -0.04 3.65 3.74 3lsqA1 ILE 269 H -0.31 0.54 -0.25 -0.55 8.25 7.68 3lsqA1 ILE 269 HA -0.69 0.08 0.42 -0.75 4.18 3.23 3lsqA1 ILE 269 HB -0.97 -0.02 0.01 -0.04 1.89 0.87 3lsqA1 ILE 269 HG12 -2.04 0.01 -0.10 -0.04 1.49 -0.68 3lsqA1 ILE 269 HG13 -0.60 0.08 -0.02 -0.04 1.21 0.63 3lsqA1 ILE 269 HG23 -1.18 -0.00 -0.18 -0.04 0.93 -0.47 3lsqA1 ILE 269 HD13 -0.33 -0.04 -0.20 -0.04 0.88 0.26 3lsqA1 ALA 270 H -0.34 0.57 -0.20 -0.55 8.40 7.88 3lsqA1 ALA 270 HA -0.02 -0.01 0.34 -0.75 4.34 3.91 3lsqA1 ALA 270 HB3 0.11 0.00 0.05 -0.04 1.41 1.53 3lsqA1 ALA 271 H -0.01 0.49 -0.22 -0.55 8.40 8.11 3lsqA1 ALA 271 HA 0.07 0.04 0.27 -0.75 4.34 3.97 3lsqA1 ALA 271 HB3 0.05 -0.01 0.02 -0.04 1.41 1.44 3lsqA1 TYR 272 H 0.11 0.48 -0.32 -0.55 8.29 8.00 3lsqA1 TYR 272 HA -0.02 -0.01 0.47 -0.75 4.56 4.25 3lsqA1 TYR 272 HB2 0.01 0.07 0.13 -0.04 3.06 3.22 3lsqA1 TYR 272 HB3 -0.24 0.17 0.04 -0.04 2.98 2.91 3lsqA1 TYR 272 HD2 -0.17 0.00 -0.02 -0.04 7.15 6.92 3lsqA1 TYR 272 HE2 0.05 -0.03 -0.00 -0.04 6.85 6.83 3lsqA1 HIS 273 H 0.19 0.43 -0.54 -0.55 8.41 7.94 3lsqA1 HIS 273 HA 0.02 0.11 0.67 -0.75 4.63 4.68 3lsqA1 HIS 273 HB2 0.13 0.13 0.02 -0.04 3.26 3.51 3lsqA1 HIS 273 HB3 0.23 -0.13 0.09 -0.04 3.20 3.35 3lsqA1 HIS 273 HD2 0.48 -0.05 -0.04 -0.04 6.97 7.31 3lsqA1 HIS 273 HE1 -0.32 -0.07 -0.11 -0.04 7.75 7.21 3lsqA1 ARG 274 H 0.06 0.39 -0.31 -0.55 8.46 8.04 3lsqA1 ARG 274 HA 0.08 0.12 0.41 -0.75 4.34 4.20 3lsqA1 ARG 274 HB2 0.05 0.04 0.14 -0.04 1.90 2.10 3lsqA1 ARG 274 HB3 0.06 -0.05 0.17 -0.04 1.80 1.94 3lsqA1 ARG 274 HG2 0.02 0.05 0.09 -0.04 1.67 1.78 3lsqA1 ARG 274 HG3 0.03 -0.07 -0.10 -0.04 1.67 1.49 3lsqA1 ARG 274 HD2 0.05 0.08 0.10 -0.04 3.22 3.42 3lsqA1 ARG 274 HD3 0.04 -0.12 0.01 -0.04 3.22 3.12 3lsqA1 GLY 275 H 0.07 0.58 0.24 -0.55 8.43 8.77 3lsqA1 GLY 275 HA2 0.07 0.04 0.46 -0.51 4.01 4.07 3lsqA1 GLY 275 HA3 0.04 -0.08 0.35 -0.51 4.01 3.81 3lsqA1 ARG 276 H 0.06 0.38 -0.49 -0.55 8.46 7.86 3lsqA1 ARG 276 HA -0.04 0.08 0.65 -0.75 4.34 4.28 3lsqA1 ARG 276 HB2 0.11 0.10 0.07 -0.04 1.90 2.14 3lsqA1 ARG 276 HB3 -0.37 -0.14 0.06 -0.04 1.80 1.31 3lsqA1 ARG 276 HG2 -0.11 -0.05 -0.05 -0.04 1.67 1.42 3lsqA1 ARG 276 HG3 -0.06 0.20 -0.22 -0.04 1.67 1.56 3lsqA1 ARG 276 HD2 0.14 -0.07 0.02 -0.04 3.22 3.27 3lsqA1 ARG 276 HD3 -0.06 -0.10 0.00 -0.04 3.22 3.03 3lsqA1 TRP 277 H -0.21 0.22 0.06 -0.55 7.97 7.49 3lsqA1 TRP 277 HA -0.06 0.20 0.59 -0.75 4.62 4.59 3lsqA1 TRP 277 HB2 -0.08 0.13 -0.22 -0.04 3.23 3.02 3lsqA1 TRP 277 HB3 -0.13 -0.06 0.07 -0.04 3.23 3.07 3lsqA1 TRP 277 HD1 -0.09 -0.07 -0.73 -0.04 7.22 6.30 3lsqA1 TRP 277 HE1 -0.09 0.45 -0.45 -0.04 10.20 10.07 3lsqA1 TRP 277 HE3 -0.04 0.08 -0.07 -0.04 7.59 7.52 3lsqA1 TRP 277 HZ2 -0.06 0.01 -0.53 -0.04 7.44 6.83 3lsqA1 TRP 277 HZ3 -0.03 -0.01 -0.03 -0.04 7.13 7.01 3lsqA1 TRP 277 HH2 -0.04 -0.12 -0.03 -0.04 7.19 6.96 3lsqA1 PHE 278 H 0.26 0.72 0.11 -0.55 8.34 8.88 3lsqA1 PHE 278 HA 0.15 0.11 0.87 -0.75 4.62 4.99 3lsqA1 PHE 278 HB2 0.19 0.02 0.09 -0.04 3.15 3.41 3lsqA1 PHE 278 HB3 0.13 0.05 -0.05 -0.04 3.06 3.15 3lsqA1 PHE 278 HD2 0.14 0.03 -0.04 -0.04 7.28 7.38 3lsqA1 PHE 278 HE2 0.22 0.03 -0.04 -0.04 7.38 7.55 3lsqA1 PHE 278 HZ 0.25 0.04 -0.04 -0.04 7.32 7.54 3lsqA1 THR 279 H 0.12 0.21 0.09 -0.55 8.28 8.16 3lsqA1 THR 279 HA 0.06 0.26 0.44 -0.75 4.39 4.40 3lsqA1 THR 279 HB -0.04 -0.03 -0.01 -0.04 4.32 4.21 3lsqA1 THR 279 HG23 -0.10 0.04 0.02 -0.04 1.22 1.14 3lsqA1 GLU 280 H 0.07 0.24 -0.09 -0.55 8.60 8.28 3lsqA1 GLU 280 HA -0.06 0.10 0.53 -0.75 4.29 4.11 3lsqA1 GLU 280 HB2 0.00 0.02 -0.28 -0.04 2.09 1.80 3lsqA1 GLU 280 HB3 0.05 -0.02 -0.06 -0.04 1.99 1.92 3lsqA1 GLU 280 HG2 0.07 -0.09 -0.04 -0.04 2.34 2.24 3lsqA1 GLU 280 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 3lsqA1 LEU 281 H 0.24 0.19 -0.12 -0.55 8.37 8.13 3lsqA1 LEU 281 HA 0.06 0.21 0.60 -0.75 4.35 4.46 3lsqA1 LEU 281 HB2 0.18 -0.15 0.02 -0.04 1.64 1.65 3lsqA1 LEU 281 HB3 -0.01 0.12 0.03 -0.04 1.64 1.74 3lsqA1 LEU 281 HG 0.16 -0.01 -0.40 -0.04 1.64 1.35 3lsqA1 LEU 281 HD13 -0.10 0.01 -0.28 -0.04 0.93 0.52 3lsqA1 LEU 281 HD23 -0.31 0.03 0.08 -0.04 0.89 0.65 3lsqA1 LYS 282 H 0.06 0.16 -0.05 -0.55 8.42 8.02 3lsqA1 LYS 282 HA 0.05 0.04 0.50 -0.75 4.32 4.15 3lsqA1 LYS 282 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 3lsqA1 LYS 282 HB3 0.03 0.05 0.03 -0.04 1.79 1.86 3lsqA1 LYS 282 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 3lsqA1 LYS 282 HG3 0.05 -0.09 0.02 -0.04 1.46 1.40 3lsqA1 LYS 282 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 3lsqA1 LYS 282 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 3lsqA1 LYS 282 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 3lsqA1 LYS 282 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 3lsqA1 GLU 283 H 0.01 0.05 -0.14 -0.55 8.60 7.98 3lsqA1 GLU 283 HA -0.01 0.21 0.84 -0.75 4.29 4.58 3lsqA1 GLU 283 HB2 -0.03 -0.07 0.04 -0.04 2.09 2.00 3lsqA1 GLU 283 HB3 -0.05 0.17 0.00 -0.04 1.99 2.07 3lsqA1 GLU 283 HG2 0.00 -0.12 -0.26 -0.04 2.34 1.92 3lsqA1 GLU 283 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3lsqA1 PRO 284 HA -0.15 0.07 0.64 -0.51 4.44 4.49 3lsqA1 PRO 284 HB2 -0.40 0.10 -0.11 -0.04 2.28 1.82 3lsqA1 PRO 284 HB3 -0.39 -0.10 0.05 -0.04 2.02 1.54 3lsqA1 PRO 284 HG2 -0.25 0.06 -0.07 -0.04 2.03 1.74 3lsqA1 PRO 284 HG3 -0.31 -0.00 -0.01 -0.04 2.03 1.66 3lsqA1 PRO 284 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 3lsqA1 PRO 284 HD3 0.02 0.11 0.12 -0.04 3.65 3.87 3lsqA1 LEU 285 H -0.22 0.55 0.37 -0.55 8.37 8.53 3lsqA1 LEU 285 HA -0.26 0.14 0.84 -0.75 4.35 4.32 3lsqA1 LEU 285 HB2 -0.10 -0.12 0.22 -0.04 1.64 1.61 3lsqA1 LEU 285 HB3 -0.23 0.04 0.06 -0.04 1.64 1.47 3lsqA1 LEU 285 HG -0.30 -0.00 0.08 -0.04 1.64 1.38 3lsqA1 LEU 285 HD13 -0.28 -0.00 -0.00 -0.04 0.93 0.60 3lsqA1 LEU 285 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.76 3lsqA1 LYS 286 H -0.40 0.29 0.15 -0.55 8.42 7.90 3lsqA1 LYS 286 HA -0.25 0.24 1.04 -0.75 4.32 4.60 3lsqA1 LYS 286 HB2 -0.50 0.16 0.11 -0.04 1.87 1.60 3lsqA1 LYS 286 HB3 -1.12 -0.03 -0.06 -0.04 1.79 0.54 3lsqA1 LYS 286 HG2 -0.43 -0.03 -0.26 -0.04 1.46 0.70 3lsqA1 LYS 286 HG3 -0.37 0.07 -0.31 -0.04 1.46 0.81 3lsqA1 LYS 286 HD2 -0.95 -0.03 -0.13 -0.04 1.69 0.54 3lsqA1 LYS 286 HD3 -0.38 -0.08 -0.11 -0.04 1.68 1.07 3lsqA1 LYS 286 HE2 -0.25 -0.04 -0.05 -0.04 2.99 2.61 3lsqA1 LYS 286 HE3 -0.44 0.14 -0.17 -0.04 2.99 2.48 3lsqA1 TYR 287 H 0.23 0.71 0.36 -0.55 8.29 9.04 3lsqA1 TYR 287 HA 0.18 0.30 1.08 -0.75 4.56 5.36 3lsqA1 TYR 287 HB2 0.09 -0.11 0.04 -0.04 3.06 3.03 3lsqA1 TYR 287 HB3 0.08 0.05 -0.11 -0.04 2.98 2.95 3lsqA1 TYR 287 HD2 0.24 0.09 -0.14 -0.04 7.15 7.30 3lsqA1 TYR 287 HE2 0.27 0.00 -0.10 -0.04 6.85 6.97 3lsqA1 ALA 288 H 0.30 0.68 -0.10 -0.55 8.40 8.74 3lsqA1 ALA 288 HA 0.07 0.25 0.86 -0.75 4.34 4.77 3lsqA1 ALA 288 HB3 0.07 -0.02 -0.09 -0.04 1.41 1.34 3lsqA1 GLY 289 H 0.09 0.44 0.11 -0.55 8.43 8.52 3lsqA1 GLY 289 HA2 0.14 0.28 0.61 -0.51 4.01 4.52 3lsqA1 GLY 289 HA3 0.02 -0.12 0.29 -0.51 4.01 3.69 3lsqA1 MET 290 H 0.15 0.74 0.46 -0.55 8.47 9.27 3lsqA1 MET 290 HA 0.05 0.21 1.13 -0.75 4.52 5.15 3lsqA1 MET 290 HB2 0.10 0.00 0.02 -0.04 2.15 2.23 3lsqA1 MET 290 HB3 0.21 0.00 0.19 -0.04 2.03 2.39 3lsqA1 MET 290 HG2 0.17 -0.02 -0.22 -0.04 2.63 2.52 3lsqA1 MET 290 HG3 0.07 -0.01 0.05 -0.04 2.56 2.63 3lsqA1 MET 290 HE3 0.13 -0.01 -0.03 -0.04 2.10 2.15 3lsqA1 SER 291 H -0.03 0.52 0.34 -0.55 8.46 8.75 3lsqA1 SER 291 HA 0.12 0.10 0.48 -0.75 4.49 4.43 3lsqA1 SER 291 HB2 -0.69 0.09 0.16 -0.04 3.95 3.47 3lsqA1 SER 291 HB3 -0.05 0.13 -0.08 -0.04 3.93 3.88 3lsqA1 THR 292 H -0.84 0.18 0.18 -0.55 8.28 7.25 3lsqA1 THR 292 HA -0.41 0.09 0.79 -0.75 4.39 4.11 3lsqA1 THR 292 HB -0.51 0.01 0.07 -0.04 4.32 3.84 3lsqA1 THR 292 HG23 -0.69 0.01 -0.12 -0.04 1.22 0.39 3lsqA1 CYS 293 H -0.84 0.78 0.32 -0.55 8.50 8.22 3lsqA1 CYS 293 HA -0.45 0.21 0.75 -0.75 4.58 4.34 3lsqA1 CYS 293 HB2 -1.70 -0.00 0.02 -0.04 2.97 1.25 3lsqA1 CYS 293 HB3 -0.52 0.22 -0.16 -0.04 2.97 2.47 3lsqA1 PHE 294 H -0.00 0.61 0.36 -0.55 8.34 8.75 3lsqA1 PHE 294 HA -0.01 0.50 1.15 -0.75 4.62 5.50 3lsqA1 PHE 294 HB2 0.09 -0.01 0.03 -0.04 3.15 3.21 3lsqA1 PHE 294 HB3 0.13 -0.01 -0.02 -0.04 3.06 3.12 3lsqA1 PHE 294 HD2 -0.13 0.12 -0.05 -0.04 7.28 7.17 3lsqA1 PHE 294 HE2 -0.17 0.01 -0.07 -0.04 7.38 7.10 3lsqA1 PHE 294 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.20 3lsqA1 ARG 295 H 0.39 0.65 0.36 -0.55 8.46 9.30 3lsqA1 ARG 295 HA 0.15 0.28 1.06 -0.75 4.34 5.08 3lsqA1 ARG 295 HB2 0.33 0.11 0.15 -0.04 1.90 2.44 3lsqA1 ARG 295 HB3 0.17 -0.12 0.07 -0.04 1.80 1.87 3lsqA1 ARG 295 HG2 0.14 0.04 0.00 -0.04 1.67 1.81 3lsqA1 ARG 295 HG3 0.27 -0.01 -0.25 -0.04 1.67 1.64 3lsqA1 ARG 295 HD2 0.21 0.02 -0.03 -0.04 3.22 3.38 3lsqA1 ARG 295 HD3 0.11 -0.05 -0.00 -0.04 3.22 3.23 3lsqA1 LYS 296 H -0.10 0.66 0.19 -0.55 8.42 8.62 3lsqA1 LYS 296 HA -0.32 0.07 0.46 -0.75 4.32 3.79 3lsqA1 LYS 296 HB2 -0.17 -0.03 -0.26 -0.04 1.87 1.37 3lsqA1 LYS 296 HB3 -0.18 -0.01 -0.15 -0.04 1.79 1.41 3lsqA1 LYS 296 HG2 -1.33 -0.02 -0.13 -0.04 1.46 -0.07 3lsqA1 LYS 296 HG3 -0.72 -0.02 -0.59 -0.04 1.46 0.09 3lsqA1 LYS 296 HD2 -0.20 -0.04 -0.11 -0.04 1.69 1.30 3lsqA1 LYS 296 HD3 -0.24 -0.01 -0.13 -0.04 1.68 1.26 3lsqA1 LYS 296 HE2 -0.09 -0.05 -0.40 -0.04 2.99 2.40 3lsqA1 LYS 296 HE3 -0.09 -0.07 -0.33 -0.04 2.99 2.46 3lsqA1 GLU 297 H 0.07 0.00 -0.15 -0.55 8.60 7.98 3lsqA1 GLU 297 HA 0.05 -0.04 0.25 -0.75 4.29 3.80 3lsqA1 GLU 297 HB2 0.13 0.15 -0.11 -0.04 2.09 2.22 3lsqA1 GLU 297 HB3 0.04 -0.04 0.13 -0.04 1.99 2.09 3lsqA1 GLU 297 HG2 0.15 0.01 -0.27 -0.04 2.34 2.19 3lsqA1 GLU 297 HG3 -0.01 0.01 -0.26 -0.04 2.34 2.04 3lsqA1 ALA 298 H 0.01 0.44 -0.14 -0.55 8.40 8.17 3lsqA1 ALA 298 HA 0.03 0.18 0.50 -0.75 4.34 4.29 3lsqA1 ALA 298 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 3lsqA1 LEU 306 HA 0.03 0.06 0.17 -0.75 4.35 3.85 3lsqA1 LEU 306 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 3lsqA1 LEU 306 HB3 -0.01 -0.15 0.16 -0.04 1.64 1.60 3lsqA1 LEU 306 HG 0.02 0.17 0.06 -0.04 1.64 1.85 3lsqA1 LEU 306 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3lsqA1 LEU 306 HD23 0.02 -0.04 0.09 -0.04 0.89 0.91 3lsqA1 GLY 307 H 0.02 0.08 0.09 -0.55 8.43 8.07 3lsqA1 GLY 307 HA2 0.04 0.02 0.28 -0.51 4.01 3.83 3lsqA1 GLY 307 HA3 0.12 -0.04 0.39 -0.51 4.01 3.96 3lsqA1 ILE 308 H 0.07 0.08 0.07 -0.55 8.25 7.92 3lsqA1 ILE 308 HA -0.22 0.33 0.73 -0.75 4.18 4.26 3lsqA1 ILE 308 HB -0.52 0.02 0.08 -0.04 1.89 1.43 3lsqA1 ILE 308 HG12 -0.03 -0.07 -0.01 -0.04 1.49 1.33 3lsqA1 ILE 308 HG13 -0.10 0.08 -0.15 -0.04 1.21 1.00 3lsqA1 ILE 308 HG23 -0.39 -0.00 -0.21 -0.04 0.93 0.28 3lsqA1 ILE 308 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.71 3lsqA1 PHE 309 H 0.13 0.37 -0.29 -0.55 8.34 8.00 3lsqA1 PHE 309 HA -0.20 0.00 0.24 -0.75 4.62 3.90 3lsqA1 PHE 309 HB2 -0.29 -0.08 0.07 -0.04 3.15 2.80 3lsqA1 PHE 309 HB3 -0.10 0.11 0.06 -0.04 3.06 3.10 3lsqA1 PHE 309 HD2 -0.22 -0.00 -0.11 -0.04 7.28 6.92 3lsqA1 PHE 309 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 3lsqA1 PHE 309 HZ -0.14 0.07 -0.14 -0.04 7.32 7.08 3lsqA1 ARG 310 H 0.04 0.21 -0.19 -0.55 8.46 7.97 3lsqA1 ARG 310 HA -0.22 0.14 0.82 -0.75 4.34 4.32 3lsqA1 ARG 310 HB2 0.09 -0.06 -0.14 -0.04 1.90 1.75 3lsqA1 ARG 310 HB3 0.00 0.01 -0.00 -0.04 1.80 1.76 3lsqA1 ARG 310 HG2 -0.06 0.07 -0.20 -0.04 1.67 1.43 3lsqA1 ARG 310 HG3 -0.09 -0.00 -0.05 -0.04 1.67 1.49 3lsqA1 ARG 310 HD2 0.01 -0.01 -0.45 -0.04 3.22 2.73 3lsqA1 ARG 310 HD3 -0.01 0.03 -0.12 -0.04 3.22 3.08 3lsqA1 VAL 311 H -0.16 0.24 0.02 -0.55 8.24 7.79 3lsqA1 VAL 311 HA -0.10 0.23 0.84 -0.75 4.13 4.35 3lsqA1 VAL 311 HB 0.25 -0.05 0.10 -0.04 2.12 2.38 3lsqA1 VAL 311 HG13 -0.17 -0.03 -0.27 -0.04 0.97 0.46 3lsqA1 VAL 311 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 3lsqA1 HIS 312 H 0.11 0.32 0.20 -0.55 8.41 8.50 3lsqA1 HIS 312 HA 0.26 0.25 0.64 -0.75 4.63 5.02 3lsqA1 HIS 312 HB2 0.22 -0.02 0.11 -0.04 3.26 3.53 3lsqA1 HIS 312 HB3 0.38 -0.08 0.08 -0.04 3.20 3.54 3lsqA1 HIS 312 HD2 0.16 0.17 -0.03 -0.04 6.97 7.22 3lsqA1 HIS 312 HE1 0.09 0.21 -0.04 -0.04 7.75 7.96 3lsqA1 GLN 313 H 0.33 0.13 -0.05 -0.55 8.47 8.33 3lsqA1 GLN 313 HA -0.30 0.44 1.04 -0.75 4.36 4.78 3lsqA1 GLN 313 HB2 0.07 0.03 -0.08 -0.04 2.15 2.13 3lsqA1 GLN 313 HB3 0.06 -0.04 0.14 -0.04 2.02 2.14 3lsqA1 GLN 313 HG2 -0.15 -0.07 -0.25 -0.04 2.40 1.89 3lsqA1 GLN 313 HG3 -0.44 0.03 -0.04 -0.04 2.39 1.89 3lsqA1 GLN 313 HE21 -0.07 0.01 -0.00 -0.04 6.97 6.86 3lsqA1 GLN 313 HE22 -0.09 -0.06 -0.05 -0.04 7.69 7.45 3lsqA1 PHE 314 H -0.74 0.63 0.35 -0.55 8.34 8.02 3lsqA1 PHE 314 HA -0.01 0.04 0.71 -0.75 4.62 4.62 3lsqA1 PHE 314 HB2 -0.09 -0.11 0.07 -0.04 3.15 2.98 3lsqA1 PHE 314 HB3 -0.05 0.14 -0.13 -0.04 3.06 2.98 3lsqA1 PHE 314 HD2 -0.08 -0.00 -0.46 -0.04 7.28 6.69 3lsqA1 PHE 314 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.21 3lsqA1 PHE 314 HZ -0.06 0.03 -0.07 -0.04 7.32 7.19 3lsqA1 ASP 315 H 0.07 0.10 0.23 -0.55 8.40 8.25 3lsqA1 ASP 315 HA -0.12 0.25 0.92 -0.75 4.63 4.92 3lsqA1 ASP 315 HB2 0.03 -0.11 0.14 -0.04 2.71 2.74 3lsqA1 ASP 315 HB3 0.01 0.08 0.04 -0.04 2.70 2.78 3lsqA1 LYS 316 H -0.06 0.66 0.44 -0.55 8.42 8.90 3lsqA1 LYS 316 HA 0.01 0.21 1.02 -0.75 4.32 4.80 3lsqA1 LYS 316 HB2 0.13 0.05 -0.26 -0.04 1.87 1.74 3lsqA1 LYS 316 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.65 3lsqA1 LYS 316 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.42 3lsqA1 LYS 316 HG3 0.04 -0.04 0.14 -0.04 1.46 1.57 3lsqA1 LYS 316 HD2 0.03 -0.10 -0.07 -0.04 1.69 1.51 3lsqA1 LYS 316 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.49 3lsqA1 LYS 316 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 3lsqA1 LYS 316 HE3 0.38 0.07 -0.03 -0.04 2.99 3.36 3lsqA1 ILE 317 H -0.07 0.65 0.40 -0.55 8.25 8.68 3lsqA1 ILE 317 HA -0.03 0.47 1.15 -0.75 4.18 5.01 3lsqA1 ILE 317 HB -0.17 -0.12 0.22 -0.04 1.89 1.79 3lsqA1 ILE 317 HG12 -0.06 0.06 0.00 -0.04 1.49 1.46 3lsqA1 ILE 317 HG13 -0.02 0.08 0.07 -0.04 1.21 1.30 3lsqA1 ILE 317 HG23 -0.11 0.02 -0.21 -0.04 0.93 0.59 3lsqA1 ILE 317 HD13 -0.04 -0.07 -0.12 -0.04 0.88 0.61 3lsqA1 GLU 318 H -0.02 0.70 0.32 -0.55 8.60 9.05 3lsqA1 GLU 318 HA -0.05 0.00 0.95 -0.75 4.29 4.43 3lsqA1 GLU 318 HB2 -0.01 0.00 -0.12 -0.04 2.09 1.92 3lsqA1 GLU 318 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 3lsqA1 GLU 318 HG2 0.08 -0.14 -0.14 -0.04 2.34 2.10 3lsqA1 GLU 318 HG3 0.07 0.29 -0.10 -0.04 2.34 2.56 3lsqA1 GLN 319 H -0.03 0.99 0.42 -0.55 8.47 9.31 3lsqA1 GLN 319 HA 0.03 0.27 0.92 -0.75 4.36 4.82 3lsqA1 GLN 319 HB2 0.01 -0.08 0.11 -0.04 2.15 2.15 3lsqA1 GLN 319 HB3 0.18 0.03 -0.05 -0.04 2.02 2.13 3lsqA1 GLN 319 HG2 -0.47 0.05 -0.09 -0.04 2.40 1.85 3lsqA1 GLN 319 HG3 -0.17 -0.06 -0.18 -0.04 2.39 1.94 3lsqA1 GLN 319 HE21 -0.03 0.25 -0.02 -0.04 6.97 7.13 3lsqA1 GLN 319 HE22 -0.09 0.07 -0.30 -0.04 7.69 7.33 3lsqA1 PHE 320 H 0.34 0.71 0.32 -0.55 8.34 9.16 3lsqA1 PHE 320 HA 0.02 0.22 0.93 -0.75 4.62 5.03 3lsqA1 PHE 320 HB2 -0.00 -0.11 -0.13 -0.04 3.15 2.86 3lsqA1 PHE 320 HB3 0.12 -0.01 0.05 -0.04 3.06 3.18 3lsqA1 PHE 320 HD2 0.02 -0.08 -0.19 -0.04 7.28 6.99 3lsqA1 PHE 320 HE2 -0.12 -0.00 -0.13 -0.04 7.38 7.09 3lsqA1 PHE 320 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.10 3lsqA1 VAL 321 H -0.49 0.53 0.28 -0.55 8.24 8.01 3lsqA1 VAL 321 HA -0.11 0.43 1.15 -0.75 4.13 4.85 3lsqA1 VAL 321 HB -0.23 -0.14 0.06 -0.04 2.12 1.77 3lsqA1 VAL 321 HG13 -0.42 0.00 -0.25 -0.04 0.97 0.26 3lsqA1 VAL 321 HG23 -0.14 -0.00 -0.21 -0.04 0.95 0.56 3lsqA1 VAL 322 H -0.12 0.71 0.33 -0.55 8.24 8.61 3lsqA1 VAL 322 HA -0.13 0.29 1.06 -0.75 4.13 4.59 3lsqA1 VAL 322 HB -0.14 -0.07 0.21 -0.04 2.12 2.07 3lsqA1 VAL 322 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 3lsqA1 VAL 322 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 3lsqA1 CYS 323 H -0.10 0.74 0.28 -0.55 8.50 8.87 3lsqA1 CYS 323 HA -0.12 0.17 0.85 -0.75 4.58 4.73 3lsqA1 CYS 323 HB2 -0.01 -0.02 0.08 -0.04 2.97 2.98 3lsqA1 CYS 323 HB3 -0.22 0.04 -0.23 -0.04 2.97 2.51 3lsqA1 SER 324 H -0.07 0.22 0.12 -0.55 8.46 8.18 3lsqA1 SER 324 HA -0.62 0.14 0.47 -0.75 4.49 3.72 3lsqA1 SER 324 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 3lsqA1 SER 324 HB3 -0.10 0.05 0.12 -0.04 3.93 3.97 3lsqA1 PRO 325 HA -1.27 0.04 0.58 -0.51 4.44 3.28 3lsqA1 PRO 325 HB2 -0.30 -0.06 0.08 -0.04 2.28 1.96 3lsqA1 PRO 325 HB3 -0.39 0.28 0.12 -0.04 2.02 1.99 3lsqA1 PRO 325 HG2 -0.42 -0.03 -0.06 -0.04 2.03 1.49 3lsqA1 PRO 325 HG3 -0.29 0.10 -0.04 -0.04 2.03 1.76 3lsqA1 PRO 325 HD2 -2.01 0.04 0.16 -0.04 3.68 1.83 3lsqA1 PRO 325 HD3 -0.77 0.20 0.12 -0.04 3.65 3.16 3lsqA1 ARG 326 H -0.32 0.08 -0.40 -0.55 8.46 7.27 3lsqA1 ARG 326 HA -0.09 0.17 0.68 -0.75 4.34 4.35 3lsqA1 ARG 326 HB2 -0.07 0.02 0.00 -0.04 1.90 1.81 3lsqA1 ARG 326 HB3 -0.02 0.03 -0.00 -0.04 1.80 1.77 3lsqA1 ARG 326 HG2 -0.02 0.04 -0.06 -0.04 1.67 1.59 3lsqA1 ARG 326 HG3 -0.15 -0.06 -0.15 -0.04 1.67 1.27 3lsqA1 ARG 326 HD2 0.12 -0.00 -0.02 -0.04 3.22 3.27 3lsqA1 ARG 326 HD3 0.06 0.02 -0.02 -0.04 3.22 3.24 3lsqA1 GLN 327 H 0.00 0.20 0.17 -0.55 8.47 8.29 3lsqA1 GLN 327 HA 0.03 0.07 0.31 -0.75 4.36 4.01 3lsqA1 GLN 327 HB2 0.00 0.12 -0.12 -0.04 2.15 2.11 3lsqA1 GLN 327 HB3 0.02 0.05 0.17 -0.04 2.02 2.21 3lsqA1 GLN 327 HG2 0.01 -0.09 -0.10 -0.04 2.40 2.18 3lsqA1 GLN 327 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 3lsqA1 GLN 327 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 3lsqA1 GLN 327 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3lsqA1 GLU 328 H 0.07 0.11 -0.39 -0.55 8.60 7.85 3lsqA1 GLU 328 HA 0.29 -0.01 0.21 -0.75 4.29 4.02 3lsqA1 GLU 328 HB2 0.15 0.20 -0.24 -0.04 2.09 2.16 3lsqA1 GLU 328 HB3 0.41 -0.07 0.17 -0.04 1.99 2.46 3lsqA1 GLU 328 HG2 0.31 0.01 0.03 -0.04 2.34 2.64 3lsqA1 GLU 328 HG3 0.13 -0.02 -0.12 -0.04 2.34 2.28 3lsqA1 GLU 329 H -0.01 0.47 -0.40 -0.55 8.60 8.12 3lsqA1 GLU 329 HA -0.06 0.09 0.32 -0.75 4.29 3.89 3lsqA1 GLU 329 HB2 -0.04 0.11 0.07 -0.04 2.09 2.19 3lsqA1 GLU 329 HB3 -0.05 0.10 0.05 -0.04 1.99 2.05 3lsqA1 GLU 329 HG2 0.02 -0.08 -0.18 -0.04 2.34 2.06 3lsqA1 GLU 329 HG3 -0.15 -0.00 0.05 -0.04 2.34 2.20 3lsqA1 SER 330 H -0.03 0.13 -0.31 -0.55 8.46 7.71 3lsqA1 SER 330 HA -0.01 0.09 0.22 -0.75 4.49 4.03 3lsqA1 SER 330 HB2 -0.33 -0.02 -0.02 -0.04 3.95 3.53 3lsqA1 SER 330 HB3 0.03 0.09 -0.01 -0.04 3.93 4.00 3lsqA1 TRP 331 H -0.08 0.27 -0.35 -0.55 7.97 7.26 3lsqA1 TRP 331 HA -0.05 0.00 0.40 -0.75 4.62 4.22 3lsqA1 TRP 331 HB2 -0.00 0.21 0.09 -0.04 3.23 3.48 3lsqA1 TRP 331 HB3 -0.06 0.01 0.03 -0.04 3.23 3.16 3lsqA1 TRP 331 HD1 0.06 -0.01 0.05 -0.04 7.22 7.28 3lsqA1 TRP 331 HE1 0.09 0.03 -0.01 -0.04 10.20 10.27 3lsqA1 TRP 331 HE3 -0.27 0.01 0.01 -0.04 7.59 7.30 3lsqA1 TRP 331 HZ2 0.02 0.08 -0.03 -0.04 7.44 7.47 3lsqA1 TRP 331 HZ3 -0.30 -0.00 -0.05 -0.04 7.13 6.73 3lsqA1 TRP 331 HH2 -0.07 0.04 -0.19 -0.04 7.19 6.93 3lsqA1 ARG 332 H 0.02 0.38 -0.21 -0.55 8.46 8.10 3lsqA1 ARG 332 HA 0.02 0.04 0.52 -0.75 4.34 4.17 3lsqA1 ARG 332 HB2 -0.04 0.01 0.10 -0.04 1.90 1.93 3lsqA1 ARG 332 HB3 -0.25 0.18 0.19 -0.04 1.80 1.89 3lsqA1 ARG 332 HG2 -0.21 0.00 -0.13 -0.04 1.67 1.29 3lsqA1 ARG 332 HG3 -0.06 -0.04 0.04 -0.04 1.67 1.57 3lsqA1 ARG 332 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.11 3lsqA1 ARG 332 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 3lsqA1 HIS 333 H -0.18 0.39 -0.17 -0.55 8.41 7.91 3lsqA1 HIS 333 HA -0.02 0.07 0.26 -0.75 4.63 4.18 3lsqA1 HIS 333 HB2 -0.12 0.04 0.03 -0.04 3.26 3.18 3lsqA1 HIS 333 HB3 -0.08 -0.03 -0.05 -0.04 3.20 3.00 3lsqA1 HIS 333 HD2 -0.10 -0.09 -0.26 -0.04 6.97 6.47 3lsqA1 HIS 333 HE1 -0.07 0.06 -0.03 -0.04 7.75 7.66 3lsqA1 LEU 334 H -0.02 0.47 -0.19 -0.55 8.37 8.08 3lsqA1 LEU 334 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 3lsqA1 LEU 334 HB2 -0.13 -0.03 0.03 -0.04 1.64 1.47 3lsqA1 LEU 334 HB3 0.12 0.15 0.08 -0.04 1.64 1.95 3lsqA1 LEU 334 HG 0.35 0.02 -0.33 -0.04 1.64 1.64 3lsqA1 LEU 334 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.68 3lsqA1 LEU 334 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 3lsqA1 GLU 335 H 0.10 0.44 -0.26 -0.55 8.60 8.33 3lsqA1 GLU 335 HA 0.05 -0.01 0.43 -0.75 4.29 4.01 3lsqA1 GLU 335 HB2 0.05 0.16 0.13 -0.04 2.09 2.38 3lsqA1 GLU 335 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 3lsqA1 GLU 335 HG2 0.15 0.19 0.09 -0.04 2.34 2.73 3lsqA1 GLU 335 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 3lsqA1 ASP 336 H 0.04 0.46 -0.15 -0.55 8.40 8.21 3lsqA1 ASP 336 HA 0.04 0.03 0.45 -0.75 4.63 4.39 3lsqA1 ASP 336 HB2 0.10 0.08 0.12 -0.04 2.71 2.97 3lsqA1 ASP 336 HB3 0.08 -0.00 -0.03 -0.04 2.70 2.71 3lsqA1 MET 337 H 0.07 0.60 -0.19 -0.55 8.47 8.40 3lsqA1 MET 337 HA 0.09 0.06 0.34 -0.75 4.52 4.25 3lsqA1 MET 337 HB2 0.05 0.06 0.06 -0.04 2.15 2.28 3lsqA1 MET 337 HB3 0.04 -0.07 -0.11 -0.04 2.03 1.84 3lsqA1 MET 337 HG2 0.13 -0.03 -0.13 -0.04 2.63 2.57 3lsqA1 MET 337 HG3 0.09 0.14 -0.04 -0.04 2.56 2.69 3lsqA1 MET 337 HE3 -0.03 0.01 -0.38 -0.04 2.10 1.66 3lsqA1 ILE 338 H 0.03 0.61 -0.05 -0.55 8.25 8.29 3lsqA1 ILE 338 HA -0.02 0.02 0.51 -0.75 4.18 3.94 3lsqA1 ILE 338 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 3lsqA1 ILE 338 HG12 -0.33 -0.01 -0.09 -0.04 1.49 1.01 3lsqA1 ILE 338 HG13 -0.16 -0.00 -0.16 -0.04 1.21 0.85 3lsqA1 ILE 338 HG23 -0.33 0.05 0.01 -0.04 0.93 0.61 3lsqA1 ILE 338 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 3lsqA1 THR 339 H -0.02 0.50 -0.29 -0.55 8.28 7.93 3lsqA1 THR 339 HA -0.01 -0.03 0.38 -0.75 4.39 3.97 3lsqA1 THR 339 HB 0.02 0.13 0.16 -0.04 4.32 4.59 3lsqA1 THR 339 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 3lsqA1 THR 340 H 0.05 0.64 -0.15 -0.55 8.28 8.27 3lsqA1 THR 340 HA 0.14 0.01 0.45 -0.75 4.39 4.23 3lsqA1 THR 340 HB 0.06 0.10 0.14 -0.04 4.32 4.58 3lsqA1 THR 340 HG23 0.11 -0.02 -0.14 -0.04 1.22 1.13 3lsqA1 SER 341 H -0.00 0.50 -0.16 -0.55 8.46 8.26 3lsqA1 SER 341 HA -0.06 0.04 0.49 -0.75 4.49 4.21 3lsqA1 SER 341 HB2 -0.07 0.05 0.12 -0.04 3.95 4.02 3lsqA1 SER 341 HB3 -0.09 -0.08 0.00 -0.04 3.93 3.73 3lsqA1 GLU 342 H -0.06 0.63 -0.14 -0.55 8.60 8.48 3lsqA1 GLU 342 HA -0.35 -0.01 0.45 -0.75 4.29 3.63 3lsqA1 GLU 342 HB2 -0.01 0.17 0.14 -0.04 2.09 2.35 3lsqA1 GLU 342 HB3 0.06 -0.05 -0.07 -0.04 1.99 1.88 3lsqA1 GLU 342 HG2 -0.20 -0.07 -0.08 -0.04 2.34 1.95 3lsqA1 GLU 342 HG3 -0.11 0.17 -0.04 -0.04 2.34 2.33 3lsqA1 GLU 343 H 0.06 0.63 -0.13 -0.55 8.60 8.62 3lsqA1 GLU 343 HA 0.03 -0.03 0.31 -0.75 4.29 3.85 3lsqA1 GLU 343 HB2 0.26 0.15 0.14 -0.04 2.09 2.59 3lsqA1 GLU 343 HB3 0.26 -0.04 -0.00 -0.04 1.99 2.16 3lsqA1 GLU 343 HG2 0.06 -0.07 0.00 -0.04 2.34 2.29 3lsqA1 GLU 343 HG3 0.06 0.14 0.05 -0.04 2.34 2.55 3lsqA1 PHE 344 H 0.13 0.47 -0.29 -0.55 8.34 8.10 3lsqA1 PHE 344 HA -0.67 0.01 0.46 -0.75 4.62 3.67 3lsqA1 PHE 344 HB2 -0.75 0.04 0.09 -0.04 3.15 2.49 3lsqA1 PHE 344 HB3 -0.30 0.18 0.17 -0.04 3.06 3.07 3lsqA1 PHE 344 HD2 -1.01 0.03 -0.10 -0.04 7.28 6.16 3lsqA1 PHE 344 HE2 -0.32 -0.04 -0.12 -0.04 7.38 6.86 3lsqA1 PHE 344 HZ -0.06 -0.03 -0.08 -0.04 7.32 7.11 3lsqA1 ASN 345 H -0.00 0.57 -0.08 -0.55 8.53 8.47 3lsqA1 ASN 345 HA -0.11 -0.00 0.51 -0.75 4.76 4.40 3lsqA1 ASN 345 HB2 -0.19 0.09 0.13 -0.04 2.88 2.87 3lsqA1 ASN 345 HB3 0.11 0.05 -0.02 -0.04 2.79 2.89 3lsqA1 ASN 345 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.94 3lsqA1 ASN 345 HD22 -0.06 0.44 0.06 -0.04 7.74 8.14 3lsqA1 LYS 346 H -0.10 0.74 -0.09 -0.55 8.42 8.41 3lsqA1 LYS 346 HA -0.37 0.01 0.53 -0.75 4.32 3.74 3lsqA1 LYS 346 HB2 -0.14 0.11 0.11 -0.04 1.87 1.91 3lsqA1 LYS 346 HB3 -0.23 -0.05 -0.04 -0.04 1.79 1.43 3lsqA1 LYS 346 HG2 -2.14 -0.06 -0.03 -0.04 1.46 -0.81 3lsqA1 LYS 346 HG3 -0.36 0.15 -0.06 -0.04 1.46 1.14 3lsqA1 LYS 346 HD2 -0.15 0.01 -0.07 -0.04 1.69 1.44 3lsqA1 LYS 346 HD3 -0.34 -0.04 -0.04 -0.04 1.68 1.22 3lsqA1 LYS 346 HE2 -0.17 -0.03 -0.09 -0.04 2.99 2.66 3lsqA1 LYS 346 HE3 -0.04 -0.01 -0.19 -0.04 2.99 2.71 3lsqA1 SER 347 H -0.06 0.55 -0.23 -0.55 8.46 8.17 3lsqA1 SER 347 HA 0.03 -0.00 0.42 -0.75 4.49 4.18 3lsqA1 SER 347 HB2 0.12 -0.10 0.06 -0.04 3.95 3.98 3lsqA1 SER 347 HB3 0.14 0.09 0.14 -0.04 3.93 4.26 3lsqA1 LEU 348 H -0.18 0.36 -0.28 -0.55 8.37 7.72 3lsqA1 LEU 348 HA -0.14 -0.01 0.66 -0.75 4.35 4.10 3lsqA1 LEU 348 HB2 -0.13 0.07 0.07 -0.04 1.64 1.61 3lsqA1 LEU 348 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.51 3lsqA1 LEU 348 HG -0.65 0.19 -0.02 -0.04 1.64 1.11 3lsqA1 LEU 348 HD13 -0.31 -0.03 -0.06 -0.04 0.93 0.49 3lsqA1 LEU 348 HD23 -0.33 -0.02 -0.08 -0.04 0.89 0.43 3lsqA1 GLY 349 H 0.09 0.32 -0.52 -0.55 8.43 7.78 3lsqA1 GLY 349 HA2 0.29 0.02 0.26 -0.51 4.01 4.07 3lsqA1 GLY 349 HA3 0.21 -0.01 0.39 -0.51 4.01 4.09 3lsqA1 LEU 350 H 0.24 0.50 -0.04 -0.55 8.37 8.52 3lsqA1 LEU 350 HA 0.15 0.19 0.60 -0.75 4.35 4.54 3lsqA1 LEU 350 HB2 0.18 -0.08 0.05 -0.04 1.64 1.76 3lsqA1 LEU 350 HB3 0.13 0.02 -0.01 -0.04 1.64 1.74 3lsqA1 LEU 350 HG 0.10 0.01 -0.25 -0.04 1.64 1.45 3lsqA1 LEU 350 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 3lsqA1 LEU 350 HD23 0.12 0.02 -0.20 -0.04 0.89 0.79 3lsqA1 PRO 351 HA 0.14 0.18 0.56 -0.51 4.44 4.81 3lsqA1 PRO 351 HB2 0.08 -0.02 -0.17 -0.04 2.28 2.13 3lsqA1 PRO 351 HB3 -0.08 -0.19 0.04 -0.04 2.02 1.76 3lsqA1 PRO 351 HG2 0.25 0.04 0.15 -0.04 2.03 2.43 3lsqA1 PRO 351 HG3 0.12 0.07 0.12 -0.04 2.03 2.30 3lsqA1 PRO 351 HD2 0.08 0.09 0.31 -0.04 3.68 4.12 3lsqA1 PRO 351 HD3 0.05 0.27 0.27 -0.04 3.65 4.19 3lsqA1 TYR 352 H -0.04 0.56 0.37 -0.55 8.29 8.63 3lsqA1 TYR 352 HA 0.41 0.07 0.70 -0.75 4.56 4.99 3lsqA1 TYR 352 HB2 0.21 0.01 -0.19 -0.04 3.06 3.05 3lsqA1 TYR 352 HB3 0.23 0.09 -0.39 -0.04 2.98 2.87 3lsqA1 TYR 352 HD2 0.17 0.16 -0.46 -0.04 7.15 6.98 3lsqA1 TYR 352 HE2 -0.11 -0.01 -0.21 -0.04 6.85 6.48 3lsqA1 ARG 353 H 0.39 0.61 0.31 -0.55 8.46 9.21 3lsqA1 ARG 353 HA 0.16 0.19 0.74 -0.75 4.34 4.67 3lsqA1 ARG 353 HB2 -0.10 0.06 0.14 -0.04 1.90 1.96 3lsqA1 ARG 353 HB3 -0.17 0.00 0.09 -0.04 1.80 1.68 3lsqA1 ARG 353 HG2 -0.41 0.08 0.08 -0.04 1.67 1.38 3lsqA1 ARG 353 HG3 -0.14 -0.08 -0.16 -0.04 1.67 1.25 3lsqA1 ARG 353 HD2 -0.41 0.01 -0.08 -0.04 3.22 2.70 3lsqA1 ARG 353 HD3 -1.54 0.02 -0.05 -0.04 3.22 1.60 3lsqA1 VAL 354 H 0.13 0.63 0.33 -0.55 8.24 8.78 3lsqA1 VAL 354 HA 0.09 0.30 1.08 -0.75 4.13 4.85 3lsqA1 VAL 354 HB 0.06 -0.07 0.17 -0.04 2.12 2.24 3lsqA1 VAL 354 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 3lsqA1 VAL 354 HG23 0.10 -0.00 -0.13 -0.04 0.95 0.87 3lsqA1 VAL 355 H 0.09 0.70 0.35 -0.55 8.24 8.83 3lsqA1 VAL 355 HA 0.07 0.23 1.22 -0.75 4.13 4.90 3lsqA1 VAL 355 HB 0.03 0.06 -0.15 -0.04 2.12 2.01 3lsqA1 VAL 355 HG13 -0.03 -0.00 -0.27 -0.04 0.97 0.63 3lsqA1 VAL 355 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 3lsqA1 ASN 356 H 0.09 0.83 0.37 -0.55 8.53 9.27 3lsqA1 ASN 356 HA 0.03 0.13 0.88 -0.75 4.76 5.04 3lsqA1 ASN 356 HB2 0.16 -0.03 0.09 -0.04 2.88 3.05 3lsqA1 ASN 356 HB3 0.05 -0.02 0.26 -0.04 2.79 3.04 3lsqA1 ASN 356 HD21 -0.00 0.14 -0.11 -0.04 7.03 7.02 3lsqA1 ASN 356 HD22 0.05 -0.04 0.02 -0.04 7.74 7.73 3lsqA1 ILE 357 H -0.03 0.60 0.34 -0.55 8.25 8.61 3lsqA1 ILE 357 HA 0.01 -0.05 0.29 -0.75 4.18 3.68 3lsqA1 ILE 357 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 3lsqA1 ILE 357 HG12 0.01 0.10 -0.09 -0.04 1.49 1.47 3lsqA1 ILE 357 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 3lsqA1 ILE 357 HG23 -0.00 0.05 -0.24 -0.04 0.93 0.69 3lsqA1 ILE 357 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.71 3lsqA1 CYS 358 H 0.01 -0.02 0.06 -0.55 8.50 8.00 3lsqA1 CYS 358 HA 0.02 0.25 0.28 -0.75 4.58 4.37 3lsqA1 CYS 358 HB2 0.04 -0.01 -0.07 -0.04 2.97 2.90 3lsqA1 CYS 358 HB3 0.02 0.22 -0.34 -0.04 2.97 2.83 3lsqA1 SER 359 H 0.07 0.54 0.35 -0.55 8.46 8.88 3lsqA1 SER 359 HA 0.03 0.03 0.34 -0.75 4.49 4.14 3lsqA1 SER 359 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 3lsqA1 SER 359 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 3lsqA1 GLY 360 H 0.13 0.42 0.08 -0.55 8.43 8.51 3lsqA1 GLY 360 HA2 0.14 0.29 0.46 -0.51 4.01 4.38 3lsqA1 GLY 360 HA3 0.01 -0.09 0.42 -0.51 4.01 3.83 3lsqA1 ALA 361 H 0.02 0.21 -0.47 -0.55 8.40 7.61 3lsqA1 ALA 361 HA -0.00 0.15 0.65 -0.75 4.34 4.39 3lsqA1 ALA 361 HB3 -0.00 -0.05 -0.05 -0.04 1.41 1.26 3lsqA1 LEU 362 H 0.01 0.33 -0.17 -0.55 8.37 7.99 3lsqA1 LEU 362 HA -0.02 -0.15 0.36 -0.75 4.35 3.78 3lsqA1 LEU 362 HB2 -0.01 0.19 0.06 -0.04 1.64 1.85 3lsqA1 LEU 362 HB3 -0.04 0.13 -0.13 -0.04 1.64 1.55 3lsqA1 LEU 362 HG -0.01 0.20 -0.15 -0.04 1.64 1.64 3lsqA1 LEU 362 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.73 3lsqA1 LEU 362 HD23 -0.03 -0.09 -0.12 -0.04 0.89 0.60 3lsqA1 ASN 363 H -0.04 -0.03 0.13 -0.55 8.53 8.04 3lsqA1 ASN 363 HA -0.03 0.18 0.56 -0.75 4.76 4.72 3lsqA1 ASN 363 HB2 -0.05 -0.11 0.09 -0.04 2.88 2.76 3lsqA1 ASN 363 HB3 -0.03 0.08 0.11 -0.04 2.79 2.91 3lsqA1 ASN 363 HD21 -0.08 0.02 -0.09 -0.04 7.03 6.84 3lsqA1 ASN 363 HD22 -0.08 -0.05 -0.08 -0.04 7.74 7.49 3lsqA1 ASN 364 H -0.06 0.11 0.12 -0.55 8.53 8.15 3lsqA1 ASN 364 HA -0.13 0.17 0.25 -0.75 4.76 4.30 3lsqA1 ASN 364 HB2 -0.03 -0.10 0.11 -0.04 2.88 2.82 3lsqA1 ASN 364 HB3 -0.05 0.08 -0.05 -0.04 2.79 2.73 3lsqA1 ASN 364 HD21 0.05 0.13 0.00 -0.04 7.03 7.17 3lsqA1 ASN 364 HD22 0.10 -0.00 0.00 -0.04 7.74 7.80 3lsqA1 ALA 365 H -0.26 -0.00 -0.24 -0.55 8.40 7.34 3lsqA1 ALA 365 HA -1.57 0.09 0.26 -0.75 4.34 2.37 3lsqA1 ALA 365 HB3 -0.11 -0.01 -0.05 -0.04 1.41 1.19 3lsqA1 ALA 366 H -0.19 0.16 -0.37 -0.55 8.40 7.45 3lsqA1 ALA 366 HA -0.13 0.03 0.41 -0.75 4.34 3.90 3lsqA1 ALA 366 HB3 -0.08 0.01 -0.09 -0.04 1.41 1.21 3lsqA1 ALA 367 H -0.05 0.53 0.41 -0.55 8.40 8.74 3lsqA1 ALA 367 HA 0.05 0.26 0.56 -0.75 4.34 4.46 3lsqA1 ALA 367 HB3 0.23 -0.03 0.07 -0.04 1.41 1.65 3lsqA1 LYS 368 H 0.03 0.26 0.20 -0.55 8.42 8.36 3lsqA1 LYS 368 HA 0.00 0.20 0.41 -0.75 4.32 4.18 3lsqA1 LYS 368 HB2 0.17 0.07 -0.02 -0.04 1.87 2.05 3lsqA1 LYS 368 HB3 0.33 -0.12 -0.01 -0.04 1.79 1.95 3lsqA1 LYS 368 HG2 -0.36 -0.03 -0.21 -0.04 1.46 0.82 3lsqA1 LYS 368 HG3 -0.16 0.09 0.04 -0.04 1.46 1.38 3lsqA1 LYS 368 HD2 -0.21 -0.05 -0.08 -0.04 1.69 1.31 3lsqA1 LYS 368 HD3 -0.14 -0.06 -0.08 -0.04 1.68 1.37 3lsqA1 LYS 368 HE2 -0.93 -0.03 -0.12 -0.04 2.99 1.87 3lsqA1 LYS 368 HE3 -0.33 0.08 -0.10 -0.04 2.99 2.60 3lsqA1 LYS 369 H -0.13 0.33 0.18 -0.55 8.42 8.25 3lsqA1 LYS 369 HA -0.08 0.28 1.01 -0.75 4.32 4.77 3lsqA1 LYS 369 HB2 -0.05 -0.03 -0.16 -0.04 1.87 1.59 3lsqA1 LYS 369 HB3 -0.04 0.00 0.07 -0.04 1.79 1.78 3lsqA1 LYS 369 HG2 -0.00 0.02 -0.29 -0.04 1.46 1.14 3lsqA1 LYS 369 HG3 -0.02 -0.00 -0.13 -0.04 1.46 1.27 3lsqA1 LYS 369 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.56 3lsqA1 LYS 369 HD3 -0.00 -0.00 -0.12 -0.04 1.68 1.51 3lsqA1 LYS 369 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.79 3lsqA1 LYS 369 HE3 -0.04 -0.03 -0.09 -0.04 2.99 2.80 3lsqA1 TYR 370 H 0.03 0.61 0.37 -0.55 8.29 8.75 3lsqA1 TYR 370 HA 0.02 0.35 1.08 -0.75 4.56 5.25 3lsqA1 TYR 370 HB2 0.00 -0.07 0.18 -0.04 3.06 3.13 3lsqA1 TYR 370 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 3lsqA1 TYR 370 HD2 0.02 0.05 -0.12 -0.04 7.15 7.06 3lsqA1 TYR 370 HE2 0.04 0.00 -0.14 -0.04 6.85 6.71 3lsqA1 ASP 371 H 0.12 0.55 0.30 -0.55 8.40 8.82 3lsqA1 ASP 371 HA 0.06 0.24 1.12 -0.75 4.63 5.29 3lsqA1 ASP 371 HB2 0.06 -0.03 0.09 -0.04 2.71 2.79 3lsqA1 ASP 371 HB3 0.06 -0.00 -0.07 -0.04 2.70 2.65 3lsqA1 LEU 372 H 0.03 0.53 0.23 -0.55 8.37 8.62 3lsqA1 LEU 372 HA 0.05 0.27 1.05 -0.75 4.35 4.97 3lsqA1 LEU 372 HB2 -0.10 -0.01 0.00 -0.04 1.64 1.50 3lsqA1 LEU 372 HB3 -0.06 -0.08 0.16 -0.04 1.64 1.62 3lsqA1 LEU 372 HG -0.28 0.08 -0.15 -0.04 1.64 1.25 3lsqA1 LEU 372 HD13 -0.72 0.02 -0.19 -0.04 0.93 -0.01 3lsqA1 LEU 372 HD23 -0.07 -0.01 -0.31 -0.04 0.89 0.46 3lsqA1 GLU 373 H 0.16 0.80 0.23 -0.55 8.60 9.24 3lsqA1 GLU 373 HA 0.22 0.08 0.70 -0.75 4.29 4.53 3lsqA1 GLU 373 HB2 0.16 0.02 0.07 -0.04 2.09 2.30 3lsqA1 GLU 373 HB3 0.30 -0.05 -0.30 -0.04 1.99 1.89 3lsqA1 GLU 373 HG2 0.12 -0.06 -0.29 -0.04 2.34 2.06 3lsqA1 GLU 373 HG3 0.09 0.01 -0.30 -0.04 2.34 2.10 3lsqA1 ALA 374 H 0.33 0.34 0.23 -0.55 8.40 8.76 3lsqA1 ALA 374 HA 0.45 0.14 0.62 -0.75 4.34 4.80 3lsqA1 ALA 374 HB3 0.25 0.02 0.05 -0.04 1.41 1.69 3lsqA1 TRP 375 H 0.43 0.68 0.16 -0.55 7.97 8.69 3lsqA1 TRP 375 HA -0.16 0.10 0.72 -0.75 4.62 4.53 3lsqA1 TRP 375 HB2 -0.18 -0.05 -0.08 -0.04 3.23 2.88 3lsqA1 TRP 375 HB3 -0.04 0.02 0.01 -0.04 3.23 3.17 3lsqA1 TRP 375 HD1 -0.11 0.01 -0.13 -0.04 7.22 6.95 3lsqA1 TRP 375 HE1 -0.10 0.66 -0.22 -0.04 10.20 10.50 3lsqA1 TRP 375 HE3 -1.95 -0.09 -0.30 -0.04 7.59 5.20 3lsqA1 TRP 375 HZ2 -0.10 0.08 -0.20 -0.04 7.44 7.18 3lsqA1 TRP 375 HZ3 -0.43 -0.09 -0.26 -0.04 7.13 6.31 3lsqA1 TRP 375 HH2 -0.12 0.04 -0.18 -0.04 7.19 6.89 3lsqA1 PHE 376 H -0.44 0.80 0.25 -0.55 8.34 8.40 3lsqA1 PHE 376 HA -0.30 0.20 0.82 -0.75 4.62 4.58 3lsqA1 PHE 376 HB2 -0.45 0.10 0.21 -0.04 3.15 2.98 3lsqA1 PHE 376 HB3 -0.30 -0.23 0.10 -0.04 3.06 2.59 3lsqA1 PHE 376 HD2 -0.10 0.02 -0.13 -0.04 7.28 7.03 3lsqA1 PHE 376 HE2 -0.05 -0.03 -0.17 -0.04 7.38 7.09 3lsqA1 PHE 376 HZ 0.22 0.09 -0.05 -0.04 7.32 7.54 3lsqA1 PRO 377 HA -0.41 0.26 0.28 -0.51 4.44 4.06 3lsqA1 PRO 377 HB2 0.01 -0.09 -0.45 -0.04 2.28 1.71 3lsqA1 PRO 377 HB3 0.14 0.10 -0.24 -0.04 2.02 1.98 3lsqA1 PRO 377 HG2 -0.09 0.00 -0.16 -0.04 2.03 1.75 3lsqA1 PRO 377 HG3 -0.05 0.13 -0.12 -0.04 2.03 1.94 3lsqA1 PRO 377 HD2 -0.25 -0.01 0.18 -0.04 3.68 3.56 3lsqA1 PRO 377 HD3 -0.22 0.41 0.08 -0.04 3.65 3.87 3lsqA1 ALA 378 H -0.12 0.04 -0.18 -0.55 8.40 7.60 3lsqA1 ALA 378 HA -0.05 0.38 0.50 -0.75 4.34 4.42 3lsqA1 ALA 378 HB3 -0.04 -0.05 -0.40 -0.04 1.41 0.88 3lsqA1 SER 379 H -0.11 -0.07 -0.14 -0.55 8.46 7.60 3lsqA1 SER 379 HA -0.13 0.05 0.37 -0.75 4.49 4.03 3lsqA1 SER 379 HB2 -0.19 0.05 0.03 -0.04 3.95 3.79 3lsqA1 SER 379 HB3 -0.21 0.05 -0.00 -0.04 3.93 3.72 3lsqA1 GLY 380 H -0.43 0.23 -0.37 -0.55 8.43 7.31 3lsqA1 GLY 380 HA2 -0.61 0.08 0.21 -0.51 4.01 3.17 3lsqA1 GLY 380 HA3 -0.16 0.05 0.47 -0.51 4.01 3.85 3lsqA1 ALA 381 H -0.91 0.30 0.09 -0.55 8.40 7.32 3lsqA1 ALA 381 HA -0.11 0.14 0.73 -0.75 4.34 4.35 3lsqA1 ALA 381 HB3 -0.19 0.03 -0.17 -0.04 1.41 1.04 3lsqA1 PHE 382 H 0.29 0.17 0.11 -0.55 8.34 8.36 3lsqA1 PHE 382 HA 0.30 0.37 0.70 -0.75 4.62 5.23 3lsqA1 PHE 382 HB2 0.18 -0.02 0.09 -0.04 3.15 3.36 3lsqA1 PHE 382 HB3 0.19 -0.04 -0.12 -0.04 3.06 3.05 3lsqA1 PHE 382 HD2 0.31 0.09 -0.15 -0.04 7.28 7.48 3lsqA1 PHE 382 HE2 0.08 -0.02 -0.13 -0.04 7.38 7.28 3lsqA1 PHE 382 HZ -0.18 -0.00 -0.07 -0.04 7.32 7.03 3lsqA1 ARG 383 H 0.32 0.69 0.13 -0.55 8.46 9.05 3lsqA1 ARG 383 HA 0.02 0.00 0.80 -0.75 4.34 4.41 3lsqA1 ARG 383 HB2 -0.27 -0.00 -0.02 -0.04 1.90 1.56 3lsqA1 ARG 383 HB3 -0.29 0.00 -0.05 -0.04 1.80 1.42 3lsqA1 ARG 383 HG2 -0.38 0.00 -0.53 -0.04 1.67 0.72 3lsqA1 ARG 383 HG3 -1.05 0.02 -0.24 -0.04 1.67 0.36 3lsqA1 ARG 383 HD2 -1.97 -0.03 -0.08 -0.04 3.22 1.10 3lsqA1 ARG 383 HD3 -0.84 0.02 -0.06 -0.04 3.22 2.30 3lsqA1 GLU 384 H 0.13 0.18 0.07 -0.55 8.60 8.43 3lsqA1 GLU 384 HA 0.14 0.08 0.47 -0.75 4.29 4.23 3lsqA1 GLU 384 HB2 0.08 0.00 0.06 -0.04 2.09 2.19 3lsqA1 GLU 384 HB3 0.08 0.02 0.08 -0.04 1.99 2.13 3lsqA1 GLU 384 HG2 0.03 -0.05 -0.36 -0.04 2.34 1.92 3lsqA1 GLU 384 HG3 0.05 0.04 -0.06 -0.04 2.34 2.33 3lsqA1 LEU 385 H 0.12 0.60 0.55 -0.55 8.37 9.10 3lsqA1 LEU 385 HA 0.04 0.16 0.96 -0.75 4.35 4.76 3lsqA1 LEU 385 HB2 0.09 0.08 0.13 -0.04 1.64 1.89 3lsqA1 LEU 385 HB3 0.06 -0.06 0.05 -0.04 1.64 1.65 3lsqA1 LEU 385 HG 0.27 -0.04 0.03 -0.04 1.64 1.87 3lsqA1 LEU 385 HD13 0.11 0.00 -0.02 -0.04 0.93 0.99 3lsqA1 LEU 385 HD23 0.29 0.01 -0.16 -0.04 0.89 0.99 3lsqA1 VAL 386 H 0.03 0.35 0.30 -0.55 8.24 8.37 3lsqA1 VAL 386 HA -0.03 0.09 0.83 -0.75 4.13 4.27 3lsqA1 VAL 386 HB -0.03 -0.08 0.11 -0.04 2.12 2.08 3lsqA1 VAL 386 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.72 3lsqA1 VAL 386 HG23 -0.05 -0.00 -0.30 -0.04 0.95 0.55 3lsqA1 SER 387 H -0.01 0.16 0.26 -0.55 8.46 8.32 3lsqA1 SER 387 HA 0.03 0.32 0.70 -0.75 4.49 4.79 3lsqA1 SER 387 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 3lsqA1 SER 387 HB3 0.01 0.02 0.11 -0.04 3.93 4.04 3lsqA1 CYS 388 H 0.06 0.80 0.39 -0.55 8.50 9.19 3lsqA1 CYS 388 HA -0.00 0.20 1.10 -0.75 4.58 5.13 3lsqA1 CYS 388 HB2 0.14 -0.03 0.15 -0.04 2.97 3.19 3lsqA1 CYS 388 HB3 0.06 0.02 -0.03 -0.04 2.97 2.98 3lsqA1 SER 389 H -0.05 0.78 0.42 -0.55 8.46 9.07 3lsqA1 SER 389 HA -0.07 0.28 1.10 -0.75 4.49 5.05 3lsqA1 SER 389 HB2 -0.07 0.01 0.12 -0.04 3.95 3.96 3lsqA1 SER 389 HB3 -0.10 -0.01 -0.12 -0.04 3.93 3.66 3lsqA1 ASN 390 H -0.15 0.42 0.28 -0.55 8.53 8.54 3lsqA1 ASN 390 HA -0.31 0.15 0.99 -0.75 4.76 4.83 3lsqA1 ASN 390 HB2 -0.58 0.04 0.10 -0.04 2.88 2.40 3lsqA1 ASN 390 HB3 -0.71 -0.01 0.21 -0.04 2.79 2.23 3lsqA1 ASN 390 HD21 -1.70 -0.10 -0.18 -0.04 7.03 5.01 3lsqA1 ASN 390 HD22 -3.35 0.05 -0.17 -0.04 7.74 4.23 3lsqA1 CYS 391 H -0.24 0.50 0.27 -0.55 8.50 8.48 3lsqA1 CYS 391 HA -0.15 0.26 0.99 -0.75 4.58 4.92 3lsqA1 CYS 391 HB2 -0.11 0.11 0.06 -0.04 2.97 2.98 3lsqA1 CYS 391 HB3 -0.05 -0.05 0.14 -0.04 2.97 2.96 3lsqA1 THR 392 H -0.40 0.01 -0.20 -0.55 8.28 7.14 3lsqA1 THR 392 HA -0.83 -0.02 0.38 -0.75 4.39 3.17 3lsqA1 THR 392 HB -0.90 0.04 0.20 -0.04 4.32 3.63 3lsqA1 THR 392 HG23 -0.28 0.01 -0.02 -0.04 1.22 0.89 3lsqA1 ASP 393 H -0.18 0.12 0.27 -0.55 8.40 8.06 3lsqA1 ASP 393 HA 0.01 0.27 0.88 -0.75 4.63 5.03 3lsqA1 ASP 393 HB2 0.02 -0.04 0.20 -0.04 2.71 2.85 3lsqA1 ASP 393 HB3 0.20 0.12 0.02 -0.04 2.70 3.00 3lsqA1 TYR 394 H 0.06 0.70 0.03 -0.55 8.29 8.53 3lsqA1 TYR 394 HA -0.07 0.02 0.33 -0.75 4.56 4.09 3lsqA1 TYR 394 HB2 -0.07 0.16 0.22 -0.04 3.06 3.33 3lsqA1 TYR 394 HB3 -0.06 -0.09 0.11 -0.04 2.98 2.90 3lsqA1 TYR 394 HD2 -0.03 -0.07 -0.16 -0.04 7.15 6.86 3lsqA1 TYR 394 HE2 -0.00 0.06 -0.25 -0.04 6.85 6.62 3lsqA1 GLN 395 H 0.10 0.14 -0.05 -0.55 8.47 8.11 3lsqA1 GLN 395 HA 0.04 0.23 0.57 -0.75 4.36 4.44 3lsqA1 GLN 395 HB2 0.08 -0.04 0.00 -0.04 2.15 2.14 3lsqA1 GLN 395 HB3 0.09 0.07 -0.07 -0.04 2.02 2.07 3lsqA1 GLN 395 HG2 0.10 0.10 -0.03 -0.04 2.40 2.53 3lsqA1 GLN 395 HG3 0.14 -0.04 -0.06 -0.04 2.39 2.40 3lsqA1 GLN 395 HE21 -0.01 -0.06 -0.12 -0.04 6.97 6.74 3lsqA1 GLN 395 HE22 0.04 0.02 -0.09 -0.04 7.69 7.63 3lsqA1 SER 396 H 0.02 0.09 -0.26 -0.55 8.46 7.76 3lsqA1 SER 396 HA 0.08 0.09 0.19 -0.75 4.49 4.09 3lsqA1 SER 396 HB2 0.14 0.06 0.09 -0.04 3.95 4.19 3lsqA1 SER 396 HB3 0.08 -0.04 -0.05 -0.04 3.93 3.88 3lsqA1 GLN 397 H -0.18 0.50 -0.20 -0.55 8.47 8.05 3lsqA1 GLN 397 HA -0.84 0.01 0.48 -0.75 4.36 3.26 3lsqA1 GLN 397 HB2 -0.69 -0.05 0.15 -0.04 2.15 1.52 3lsqA1 GLN 397 HB3 -0.38 0.17 0.13 -0.04 2.02 1.90 3lsqA1 GLN 397 HG2 -1.25 -0.01 0.08 -0.04 2.40 1.17 3lsqA1 GLN 397 HG3 -0.52 -0.16 0.05 -0.04 2.39 1.72 3lsqA1 GLN 397 HE21 -0.16 0.05 -0.03 -0.04 6.97 6.80 3lsqA1 GLN 397 HE22 -0.18 -0.05 0.03 -0.04 7.69 7.44 3lsqA1 SER 398 H -0.17 0.26 -0.31 -0.55 8.46 7.71 3lsqA1 SER 398 HA -0.13 0.02 0.55 -0.75 4.49 4.18 3lsqA1 SER 398 HB2 -0.17 -0.02 0.23 -0.04 3.95 3.96 3lsqA1 SER 398 HB3 -0.06 0.10 0.26 -0.04 3.93 4.19 3lsqA1 VAL 399 H -0.01 0.48 -0.11 -0.55 8.24 8.05 3lsqA1 VAL 399 HA 0.03 0.16 0.81 -0.75 4.13 4.37 3lsqA1 VAL 399 HB 0.07 -0.09 0.04 -0.04 2.12 2.10 3lsqA1 VAL 399 HG13 0.05 0.02 -0.23 -0.04 0.97 0.77 3lsqA1 VAL 399 HG23 0.10 0.05 -0.22 -0.04 0.95 0.83 3lsqA1 ASN 400 H -0.00 0.20 -0.50 -0.55 8.53 7.68 3lsqA1 ASN 400 HA 0.19 -0.01 0.31 -0.75 4.76 4.50 3lsqA1 ASN 400 HB2 0.06 0.04 -0.14 -0.04 2.88 2.81 3lsqA1 ASN 400 HB3 0.07 0.06 0.26 -0.04 2.79 3.13 3lsqA1 ASN 400 HD21 0.08 -0.06 0.04 -0.04 7.03 7.06 3lsqA1 ASN 400 HD22 0.07 0.01 0.10 -0.04 7.74 7.88 3lsqA1 CYS 401 H 0.16 0.60 0.03 -0.55 8.50 8.74 3lsqA1 CYS 401 HA 0.12 0.32 0.87 -0.75 4.58 5.13 3lsqA1 CYS 401 HB2 0.19 0.12 -0.05 -0.04 2.97 3.20 3lsqA1 CYS 401 HB3 0.18 -0.20 0.17 -0.04 2.97 3.07 3lsqA1 ARG 402 H -0.11 0.74 0.13 -0.55 8.46 8.67 3lsqA1 ARG 402 HA -0.41 0.07 0.53 -0.75 4.34 3.78 3lsqA1 ARG 402 HB2 -1.18 0.02 0.10 -0.04 1.90 0.80 3lsqA1 ARG 402 HB3 -1.92 0.04 -0.03 -0.04 1.80 -0.15 3lsqA1 ARG 402 HG2 -0.38 0.04 -0.14 -0.04 1.67 1.14 3lsqA1 ARG 402 HG3 -1.03 -0.04 -0.03 -0.04 1.67 0.53 3lsqA1 ARG 402 HD2 -1.34 0.06 -0.09 -0.04 3.22 1.81 3lsqA1 ARG 402 HD3 -0.72 -0.07 -0.08 -0.04 3.22 2.31 3lsqA1 TYR 403 H -0.36 0.75 0.11 -0.55 8.29 8.24 3lsqA1 TYR 403 HA 0.03 0.29 0.83 -0.75 4.56 4.97 3lsqA1 TYR 403 HB2 0.01 -0.03 -0.39 -0.04 3.06 2.61 3lsqA1 TYR 403 HB3 -0.07 -0.09 -0.43 -0.04 2.98 2.36 3lsqA1 TYR 403 HD2 0.04 0.00 -0.27 -0.04 7.15 6.89 3lsqA1 TYR 403 HE2 0.03 -0.09 -0.10 -0.04 6.85 6.66 3lsqA1 GLY 404 H -0.51 0.46 0.19 -0.55 8.43 8.03 3lsqA1 GLY 404 HA2 -0.38 0.15 0.35 -0.51 4.01 3.61 3lsqA1 GLY 404 HA3 0.01 0.06 0.38 -0.51 4.01 3.94 3lsqA1 PRO 405 HA 0.12 0.12 0.81 -0.51 4.44 4.97 3lsqA1 PRO 405 HB2 0.06 0.12 0.03 -0.04 2.28 2.45 3lsqA1 PRO 405 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 3lsqA1 PRO 405 HG2 0.06 0.00 0.05 -0.04 2.03 2.09 3lsqA1 PRO 405 HG3 0.04 0.02 0.05 -0.04 2.03 2.09 3lsqA1 PRO 405 HD2 0.09 0.11 0.23 -0.04 3.68 4.06 3lsqA1 PRO 405 HD3 0.04 0.07 0.20 -0.04 3.65 3.91 3lsqA1 ASN 406 H 0.07 0.07 0.14 -0.55 8.53 8.26 3lsqA1 ASN 406 HA 0.44 0.13 0.56 -0.75 4.76 5.14 3lsqA1 ASN 406 HB2 0.14 -0.11 0.06 -0.04 2.88 2.93 3lsqA1 ASN 406 HB3 0.08 0.06 0.06 -0.04 2.79 2.94 3lsqA1 ASN 406 HD21 -0.20 -0.00 0.04 -0.04 7.03 6.83 3lsqA1 ASN 406 HD22 -0.45 0.04 0.04 -0.04 7.74 7.33 3lsqA1 LEU 407 H 0.16 0.10 0.09 -0.55 8.37 8.17 3lsqA1 LEU 407 HA 0.07 0.18 0.31 -0.75 4.35 4.16 3lsqA1 LEU 407 HB2 0.08 -0.11 0.02 -0.04 1.64 1.60 3lsqA1 LEU 407 HB3 0.06 0.06 -0.04 -0.04 1.64 1.68 3lsqA1 LEU 407 HG 0.08 -0.06 -0.04 -0.04 1.64 1.58 3lsqA1 LEU 407 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 3lsqA1 LEU 407 HD23 0.05 -0.01 -0.44 -0.04 0.89 0.45 3lsqA1 ARG 408 H 0.07 -0.08 -0.33 -0.55 8.46 7.57 3lsqA1 ARG 408 HA 0.03 0.08 0.41 -0.75 4.34 4.11 3lsqA1 ARG 408 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 3lsqA1 ARG 408 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 3lsqA1 ARG 408 HG2 0.00 0.01 -0.05 -0.04 1.67 1.59 3lsqA1 ARG 408 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 3lsqA1 ARG 408 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3lsqA1 ARG 408 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 3lsqA1 GLY 409 H 0.01 0.12 0.05 -0.55 8.43 8.07 3lsqA1 GLY 409 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 3lsqA1 GLY 409 HA3 -0.00 0.04 0.28 -0.51 4.01 3.81 3lsqA1 THR 410 H 0.01 0.54 0.21 -0.55 8.28 8.50 3lsqA1 THR 410 HA 0.01 -0.01 0.66 -0.75 4.39 4.30 3lsqA1 THR 410 HB 0.03 -0.19 0.00 -0.04 4.32 4.12 3lsqA1 THR 410 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 3lsqA1 ALA 411 H 0.02 0.11 0.18 -0.55 8.40 8.16 3lsqA1 ALA 411 HA 0.02 0.17 0.38 -0.75 4.34 4.16 3lsqA1 ALA 411 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 3lsqA1 ALA 412 H 0.02 -0.03 -0.24 -0.55 8.40 7.61 3lsqA1 ALA 412 HA 0.03 0.08 0.32 -0.75 4.34 4.01 3lsqA1 ALA 412 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 3lsqA1 GLN 413 H 0.04 0.16 -0.29 -0.55 8.47 7.83 3lsqA1 GLN 413 HA 0.05 -0.06 0.50 -0.75 4.36 4.09 3lsqA1 GLN 413 HB2 0.06 -0.10 -0.07 -0.04 2.15 2.00 3lsqA1 GLN 413 HB3 0.06 0.20 -0.10 -0.04 2.02 2.13 3lsqA1 GLN 413 HG2 0.09 0.02 -0.35 -0.04 2.40 2.12 3lsqA1 GLN 413 HG3 0.05 -0.03 -0.34 -0.04 2.39 2.04 3lsqA1 GLN 413 HE21 0.07 -0.15 0.10 -0.04 6.97 6.95 3lsqA1 GLN 413 HE22 0.10 0.67 0.18 -0.04 7.69 8.60 3lsqA1 ASN 414 H 0.04 0.01 0.25 -0.55 8.53 8.29 3lsqA1 ASN 414 HA 0.04 0.24 0.84 -0.75 4.76 5.13 3lsqA1 ASN 414 HB2 0.04 -0.06 0.12 -0.04 2.88 2.94 3lsqA1 ASN 414 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 3lsqA1 ASN 414 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 3lsqA1 ASN 414 HD22 0.03 -0.04 0.02 -0.04 7.74 7.70 3lsqA1 VAL 415 H 0.04 0.00 0.15 -0.55 8.24 7.89 3lsqA1 VAL 415 HA 0.05 0.14 0.68 -0.75 4.13 4.24 3lsqA1 VAL 415 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 3lsqA1 VAL 415 HG13 0.04 -0.02 0.00 -0.04 0.97 0.96 3lsqA1 VAL 415 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 3lsqA1 LYS 416 H 0.03 0.11 0.14 -0.55 8.42 8.15 3lsqA1 LYS 416 HA -0.13 0.13 0.74 -0.75 4.32 4.31 3lsqA1 LYS 416 HB2 0.03 -0.08 0.15 -0.04 1.87 1.93 3lsqA1 LYS 416 HB3 -0.42 0.10 -0.01 -0.04 1.79 1.41 3lsqA1 LYS 416 HG2 -0.06 0.02 0.03 -0.04 1.46 1.42 3lsqA1 LYS 416 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 3lsqA1 LYS 416 HD2 0.09 -0.05 0.04 -0.04 1.69 1.73 3lsqA1 LYS 416 HD3 0.03 0.05 0.01 -0.04 1.68 1.72 3lsqA1 LYS 416 HE2 0.06 0.03 0.01 -0.04 2.99 3.04 3lsqA1 LYS 416 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 3lsqA1 GLU 417 H -0.18 0.29 0.18 -0.55 8.60 8.34 3lsqA1 GLU 417 HA -0.02 0.11 0.92 -0.75 4.29 4.55 3lsqA1 GLU 417 HB2 0.04 0.30 0.08 -0.04 2.09 2.47 3lsqA1 GLU 417 HB3 0.06 -0.04 -0.02 -0.04 1.99 1.95 3lsqA1 GLU 417 HG2 0.04 -0.04 -0.07 -0.04 2.34 2.23 3lsqA1 GLU 417 HG3 0.03 0.08 -0.11 -0.04 2.34 2.30 3lsqA1 TYR 418 H 0.11 0.22 0.20 -0.55 8.29 8.26 3lsqA1 TYR 418 HA -0.05 0.15 0.85 -0.75 4.56 4.76 3lsqA1 TYR 418 HB2 0.02 -0.09 0.04 -0.04 3.06 2.99 3lsqA1 TYR 418 HB3 0.01 0.08 -0.05 -0.04 2.98 2.98 3lsqA1 TYR 418 HD2 -0.04 0.04 -0.25 -0.04 7.15 6.86 3lsqA1 TYR 418 HE2 -0.06 0.00 -0.06 -0.04 6.85 6.69 3lsqA1 CYS 419 H 0.18 0.57 0.09 -0.55 8.50 8.79 3lsqA1 CYS 419 HA -0.01 0.02 0.44 -0.75 4.58 4.27 3lsqA1 CYS 419 HB2 0.15 -0.00 -0.00 -0.04 2.97 3.07 3lsqA1 CYS 419 HB3 0.05 0.07 0.06 -0.04 2.97 3.10 3lsqA1 HIS 420 H -0.03 0.62 0.18 -0.55 8.41 8.63 3lsqA1 HIS 420 HA -0.08 0.30 0.60 -0.75 4.63 4.69 3lsqA1 HIS 420 HB2 -0.14 0.07 -0.06 -0.04 3.26 3.08 3lsqA1 HIS 420 HB3 -0.19 -0.08 -0.00 -0.04 3.20 2.88 3lsqA1 HIS 420 HD2 -0.03 0.25 -0.38 -0.04 6.97 6.77 3lsqA1 HIS 420 HE1 0.03 -0.00 0.05 -0.04 7.75 7.79 3lsqA1 MET 421 H -0.12 0.52 0.21 -0.55 8.47 8.54 3lsqA1 MET 421 HA -0.24 0.43 1.05 -0.75 4.52 5.00 3lsqA1 MET 421 HB2 -0.08 -0.10 0.05 -0.04 2.15 1.99 3lsqA1 MET 421 HB3 -0.28 0.03 -0.00 -0.04 2.03 1.74 3lsqA1 MET 421 HG2 -0.01 0.09 -0.01 -0.04 2.63 2.67 3lsqA1 MET 421 HG3 0.02 -0.04 -0.44 -0.04 2.56 2.05 3lsqA1 MET 421 HE3 0.10 0.03 -0.10 -0.04 2.10 2.10 3lsqA1 LEU 422 H -0.49 0.67 0.41 -0.55 8.37 8.42 3lsqA1 LEU 422 HA -0.28 0.04 1.01 -0.75 4.35 4.36 3lsqA1 LEU 422 HB2 -0.22 -0.03 0.03 -0.04 1.64 1.38 3lsqA1 LEU 422 HB3 -0.19 0.14 0.15 -0.04 1.64 1.70 3lsqA1 LEU 422 HG -0.29 -0.08 -0.12 -0.04 1.64 1.10 3lsqA1 LEU 422 HD13 -0.17 -0.00 -0.20 -0.04 0.93 0.52 3lsqA1 LEU 422 HD23 -0.21 0.04 -0.07 -0.04 0.89 0.61 3lsqA1 ASN 423 H -0.18 0.47 0.39 -0.55 8.53 8.66 3lsqA1 ASN 423 HA -0.15 0.32 0.70 -0.75 4.76 4.88 3lsqA1 ASN 423 HB2 0.06 -0.03 0.16 -0.04 2.88 3.02 3lsqA1 ASN 423 HB3 -0.13 0.06 0.02 -0.04 2.79 2.69 3lsqA1 ASN 423 HD21 -0.01 -0.01 -0.12 -0.04 7.03 6.84 3lsqA1 ASN 423 HD22 0.00 0.01 -0.25 -0.04 7.74 7.47 3lsqA1 GLY 424 H -0.00 0.54 0.35 -0.55 8.43 8.77 3lsqA1 GLY 424 HA2 -0.02 0.34 1.03 -0.51 4.01 4.86 3lsqA1 GLY 424 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 3lsqA1 THR 425 H -0.03 0.44 0.33 -0.55 8.28 8.48 3lsqA1 THR 425 HA -0.05 -0.03 0.66 -0.75 4.39 4.20 3lsqA1 THR 425 HB -0.06 -0.00 0.09 -0.04 4.32 4.31 3lsqA1 THR 425 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 3lsqA1 LEU 426 H -0.15 0.54 0.47 -0.55 8.37 8.67 3lsqA1 LEU 426 HA -0.27 0.17 0.86 -0.75 4.35 4.35 3lsqA1 LEU 426 HB2 -0.27 -0.05 -0.09 -0.04 1.64 1.20 3lsqA1 LEU 426 HB3 -0.33 -0.01 0.03 -0.04 1.64 1.29 3lsqA1 LEU 426 HG -0.33 0.02 -0.11 -0.04 1.64 1.19 3lsqA1 LEU 426 HD13 -1.11 -0.00 -0.19 -0.04 0.93 -0.41 3lsqA1 LEU 426 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 3lsqA1 CYS 427 H -0.24 0.38 0.27 -0.55 8.50 8.37 3lsqA1 CYS 427 HA -0.15 0.17 0.66 -0.75 4.58 4.51 3lsqA1 CYS 427 HB2 -0.67 0.11 -0.18 -0.04 2.97 2.20 3lsqA1 CYS 427 HB3 -0.22 -0.06 0.08 -0.04 2.97 2.73 3lsqA1 ALA 428 H -0.06 0.32 0.09 -0.55 8.40 8.20 3lsqA1 ALA 428 HA -0.01 0.15 0.92 -0.75 4.34 4.65 3lsqA1 ALA 428 HB3 -0.15 0.03 0.19 -0.04 1.41 1.44 3lsqA1 ILE 429 H 0.02 0.66 0.21 -0.55 8.25 8.60 3lsqA1 ILE 429 HA 0.01 0.06 0.07 -0.75 4.18 3.56 3lsqA1 ILE 429 HB 0.04 -0.01 0.21 -0.04 1.89 2.08 3lsqA1 ILE 429 HG12 0.01 0.09 -0.15 -0.04 1.49 1.39 3lsqA1 ILE 429 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.09 3lsqA1 ILE 429 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 3lsqA1 ILE 429 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 3lsqA1 THR 430 H -0.04 0.16 0.01 -0.55 8.28 7.87 3lsqA1 THR 430 HA -0.04 0.04 0.32 -0.75 4.39 3.96 3lsqA1 THR 430 HB -0.18 0.05 0.06 -0.04 4.32 4.22 3lsqA1 THR 430 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 3lsqA1 ARG 431 H -0.23 0.11 -0.17 -0.55 8.46 7.62 3lsqA1 ARG 431 HA -0.23 0.04 0.43 -0.75 4.34 3.82 3lsqA1 ARG 431 HB2 -0.21 0.06 0.17 -0.04 1.90 1.87 3lsqA1 ARG 431 HB3 -0.21 0.02 0.05 -0.04 1.80 1.62 3lsqA1 ARG 431 HG2 -1.41 0.12 0.14 -0.04 1.67 0.48 3lsqA1 ARG 431 HG3 -0.60 -0.09 0.10 -0.04 1.67 1.05 3lsqA1 ARG 431 HD2 -0.36 -0.05 0.08 -0.04 3.22 2.85 3lsqA1 ARG 431 HD3 -0.60 0.15 0.10 -0.04 3.22 2.82 3lsqA1 THR 432 H -0.03 0.59 -0.05 -0.55 8.28 8.24 3lsqA1 THR 432 HA 0.06 0.03 0.56 -0.75 4.39 4.28 3lsqA1 THR 432 HB 0.04 0.07 0.07 -0.04 4.32 4.45 3lsqA1 THR 432 HG23 0.07 0.00 -0.09 -0.04 1.22 1.16 3lsqA1 MET 433 H -0.00 0.54 -0.16 -0.55 8.47 8.30 3lsqA1 MET 433 HA 0.00 0.04 0.37 -0.75 4.52 4.17 3lsqA1 MET 433 HB2 -0.00 0.11 0.17 -0.04 2.15 2.39 3lsqA1 MET 433 HB3 0.02 -0.08 -0.01 -0.04 2.03 1.92 3lsqA1 MET 433 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.50 3lsqA1 MET 433 HG3 0.01 0.16 0.02 -0.04 2.56 2.72 3lsqA1 MET 433 HE3 0.03 -0.02 -0.01 -0.04 2.10 2.06 3lsqA1 CYS 434 H 0.03 0.57 -0.17 -0.55 8.50 8.37 3lsqA1 CYS 434 HA 0.08 -0.06 0.42 -0.75 4.58 4.26 3lsqA1 CYS 434 HB2 0.21 0.27 0.17 -0.04 2.97 3.58 3lsqA1 CYS 434 HB3 -0.26 -0.12 0.01 -0.04 2.97 2.56 3lsqA1 CYS 435 H 0.04 0.48 -0.20 -0.55 8.50 8.27 3lsqA1 CYS 435 HA -0.91 -0.03 0.45 -0.75 4.58 3.33 3lsqA1 CYS 435 HB2 -0.15 0.04 0.10 -0.04 2.97 2.92 3lsqA1 CYS 435 HB3 -0.09 0.09 0.11 -0.04 2.97 3.03 3lsqA1 ILE 436 H -0.02 0.61 -0.08 -0.55 8.25 8.21 3lsqA1 ILE 436 HA 0.13 0.09 0.48 -0.75 4.18 4.12 3lsqA1 ILE 436 HB -0.02 0.06 0.17 -0.04 1.89 2.06 3lsqA1 ILE 436 HG12 -0.09 0.05 0.04 -0.04 1.49 1.45 3lsqA1 ILE 436 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 3lsqA1 ILE 436 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.63 3lsqA1 ILE 436 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 3lsqA1 CYS 437 H 0.03 0.55 -0.18 -0.55 8.50 8.35 3lsqA1 CYS 437 HA 0.07 0.02 0.27 -0.75 4.58 4.18 3lsqA1 CYS 437 HB2 0.10 0.09 0.19 -0.04 2.97 3.31 3lsqA1 CYS 437 HB3 0.11 -0.10 -0.03 -0.04 2.97 2.91 3lsqA1 GLU 438 H 0.00 0.43 -0.13 -0.55 8.60 8.36 3lsqA1 GLU 438 HA 0.03 0.07 0.41 -0.75 4.29 4.05 3lsqA1 GLU 438 HB2 -0.16 0.18 0.22 -0.04 2.09 2.28 3lsqA1 GLU 438 HB3 -0.06 -0.16 0.09 -0.04 1.99 1.82 3lsqA1 GLU 438 HG2 0.09 0.02 0.01 -0.04 2.34 2.42 3lsqA1 GLU 438 HG3 0.18 0.22 0.15 -0.04 2.34 2.84 3lsqA1 ASN 439 H -0.04 0.48 -0.11 -0.55 8.53 8.32 3lsqA1 ASN 439 HA -0.09 0.01 0.46 -0.75 4.76 4.39 3lsqA1 ASN 439 HB2 0.02 0.10 0.17 -0.04 2.88 3.12 3lsqA1 ASN 439 HB3 -0.21 0.02 0.06 -0.04 2.79 2.62 3lsqA1 ASN 439 HD21 -0.17 0.23 0.20 -0.04 7.03 7.24 3lsqA1 ASN 439 HD22 -0.18 0.22 0.12 -0.04 7.74 7.86 3lsqA1 TYR 440 H 0.14 0.50 -0.12 -0.55 8.29 8.26 3lsqA1 TYR 440 HA -0.02 0.16 0.92 -0.75 4.56 4.86 3lsqA1 TYR 440 HB2 -0.03 0.15 0.10 -0.04 3.06 3.24 3lsqA1 TYR 440 HB3 -0.04 -0.06 0.21 -0.04 2.98 3.06 3lsqA1 TYR 440 HD2 -0.03 -0.04 -0.02 -0.04 7.15 7.01 3lsqA1 TYR 440 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.76 3lsqA1 GLN 441 H 0.04 0.23 -0.16 -0.55 8.47 8.04 3lsqA1 GLN 441 HA 0.02 0.10 0.72 -0.75 4.36 4.45 3lsqA1 GLN 441 HB2 0.13 -0.02 0.14 -0.04 2.15 2.36 3lsqA1 GLN 441 HB3 0.09 0.20 0.21 -0.04 2.02 2.48 3lsqA1 GLN 441 HG2 0.02 0.19 0.11 -0.04 2.40 2.68 3lsqA1 GLN 441 HG3 0.05 -0.10 -0.16 -0.04 2.39 2.13 3lsqA1 GLN 441 HE21 0.02 0.27 0.12 -0.04 6.97 7.34 3lsqA1 GLN 441 HE22 0.01 0.51 0.28 -0.04 7.69 8.45 3lsqA1 THR 442 H -0.04 0.66 0.43 -0.55 8.28 8.78 3lsqA1 THR 442 HA 0.02 0.20 0.64 -0.75 4.39 4.50 3lsqA1 THR 442 HB -0.00 -0.10 0.23 -0.04 4.32 4.41 3lsqA1 THR 442 HG23 -0.01 0.07 -0.13 -0.04 1.22 1.11 3lsqA1 GLU 443 H 0.04 0.17 0.17 -0.55 8.60 8.43 3lsqA1 GLU 443 HA 0.16 0.10 0.53 -0.75 4.29 4.32 3lsqA1 GLU 443 HB2 0.04 -0.02 0.13 -0.04 2.09 2.21 3lsqA1 GLU 443 HB3 0.07 0.04 0.04 -0.04 1.99 2.11 3lsqA1 GLU 443 HG2 0.06 0.02 0.07 -0.04 2.34 2.45 3lsqA1 GLU 443 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 3lsqA1 GLU 444 H -0.03 0.01 -0.25 -0.55 8.60 7.78 3lsqA1 GLU 444 HA 0.04 0.22 0.59 -0.75 4.29 4.39 3lsqA1 GLU 444 HB2 -0.07 -0.00 -0.05 -0.04 2.09 1.92 3lsqA1 GLU 444 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 3lsqA1 GLU 444 HG2 0.01 0.06 -0.09 -0.04 2.34 2.28 3lsqA1 GLU 444 HG3 -0.00 -0.08 -0.04 -0.04 2.34 2.17 3lsqA1 GLY 445 H -0.45 0.25 -0.18 -0.55 8.43 7.51 3lsqA1 GLY 445 HA2 -1.72 0.01 0.42 -0.51 4.01 2.20 3lsqA1 GLY 445 HA3 -0.51 0.23 0.34 -0.51 4.01 3.57 3lsqA1 VAL 446 H -0.23 0.65 0.21 -0.55 8.24 8.33 3lsqA1 VAL 446 HA -0.05 0.24 0.86 -0.75 4.13 4.43 3lsqA1 VAL 446 HB -0.05 -0.10 0.07 -0.04 2.12 2.01 3lsqA1 VAL 446 HG13 0.02 0.05 -0.26 -0.04 0.97 0.73 3lsqA1 VAL 446 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.75 3lsqA1 VAL 447 H 0.03 0.62 0.14 -0.55 8.24 8.49 3lsqA1 VAL 447 HA -0.02 0.06 0.73 -0.75 4.13 4.14 3lsqA1 VAL 447 HB 0.19 0.10 0.16 -0.04 2.12 2.52 3lsqA1 VAL 447 HG13 0.07 0.02 -0.09 -0.04 0.97 0.92 3lsqA1 VAL 447 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.89 3lsqA1 ILE 448 H -0.06 0.60 0.10 -0.55 8.25 8.33 3lsqA1 ILE 448 HA -0.20 0.09 0.59 -0.75 4.18 3.90 3lsqA1 ILE 448 HB -0.08 0.08 0.00 -0.04 1.89 1.85 3lsqA1 ILE 448 HG12 -0.06 -0.11 -0.45 -0.04 1.49 0.83 3lsqA1 ILE 448 HG13 -0.05 0.04 -0.27 -0.04 1.21 0.89 3lsqA1 ILE 448 HG23 -0.11 0.03 -0.22 -0.04 0.93 0.59 3lsqA1 ILE 448 HD13 -0.07 -0.01 -0.21 -0.04 0.88 0.55 3lsqA1 PRO 449 HA -0.37 0.06 0.50 -0.51 4.44 4.12 3lsqA1 PRO 449 HB2 -0.31 -0.16 0.04 -0.04 2.28 1.81 3lsqA1 PRO 449 HB3 -0.33 0.19 0.13 -0.04 2.02 1.96 3lsqA1 PRO 449 HG2 -0.39 -0.03 0.08 -0.04 2.03 1.64 3lsqA1 PRO 449 HG3 -1.25 0.17 0.10 -0.04 2.03 1.01 3lsqA1 PRO 449 HD2 -0.32 -0.01 0.16 -0.04 3.68 3.47 3lsqA1 PRO 449 HD3 -0.62 0.34 0.21 -0.04 3.65 3.54 3lsqA1 ASP 450 H -0.05 0.17 0.18 -0.55 8.40 8.15 3lsqA1 ASP 450 HA -0.05 0.10 0.35 -0.75 4.63 4.27 3lsqA1 ASP 450 HB2 -0.02 0.00 0.15 -0.04 2.71 2.80 3lsqA1 ASP 450 HB3 -0.02 -0.00 0.03 -0.04 2.70 2.67 3lsqA1 VAL 451 H -0.13 0.18 -0.18 -0.55 8.24 7.56 3lsqA1 VAL 451 HA -0.07 0.04 0.16 -0.75 4.13 3.50 3lsqA1 VAL 451 HB -0.41 -0.02 -0.00 -0.04 2.12 1.65 3lsqA1 VAL 451 HG13 -0.03 0.00 0.03 -0.04 0.97 0.93 3lsqA1 VAL 451 HG23 -0.55 0.00 -0.23 -0.04 0.95 0.13 3lsqA1 LEU 452 H -0.21 0.40 -0.45 -0.55 8.37 7.56 3lsqA1 LEU 452 HA -0.11 0.09 0.64 -0.75 4.35 4.22 3lsqA1 LEU 452 HB2 -0.17 0.18 -0.04 -0.04 1.64 1.58 3lsqA1 LEU 452 HB3 -0.09 -0.08 -0.06 -0.04 1.64 1.37 3lsqA1 LEU 452 HG -0.36 -0.02 -0.12 -0.04 1.64 1.10 3lsqA1 LEU 452 HD13 -0.16 -0.00 -0.05 -0.04 0.93 0.68 3lsqA1 LEU 452 HD23 -0.32 -0.00 -0.20 -0.04 0.89 0.33 3lsqA1 ARG 453 H -0.06 0.50 -0.21 -0.55 8.46 8.14 3lsqA1 ARG 453 HA -0.02 0.07 0.14 -0.75 4.34 3.77 3lsqA1 ARG 453 HB2 -0.03 0.10 0.06 -0.04 1.90 1.99 3lsqA1 ARG 453 HB3 -0.03 -0.11 -0.20 -0.04 1.80 1.43 3lsqA1 ARG 453 HG2 -0.05 0.27 -0.08 -0.04 1.67 1.77 3lsqA1 ARG 453 HG3 -0.07 0.10 -0.17 -0.04 1.67 1.50 3lsqA1 ARG 453 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 3lsqA1 ARG 453 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.98 3lsqA1 PRO 454 HA -0.06 0.01 0.37 -0.51 4.44 4.25 3lsqA1 PRO 454 HB2 -0.25 0.06 -0.10 -0.04 2.28 1.94 3lsqA1 PRO 454 HB3 -0.11 -0.01 0.05 -0.04 2.02 1.92 3lsqA1 PRO 454 HG2 -0.02 0.08 -0.01 -0.04 2.03 2.03 3lsqA1 PRO 454 HG3 -0.03 0.00 -0.01 -0.04 2.03 1.95 3lsqA1 PRO 454 HD2 0.06 0.29 -0.40 -0.04 3.68 3.59 3lsqA1 PRO 454 HD3 -0.02 0.23 0.03 -0.04 3.65 3.85 3lsqA1 TYR 455 H 0.17 0.41 -0.49 -0.55 8.29 7.83 3lsqA1 TYR 455 HA 0.02 0.10 0.78 -0.75 4.56 4.70 3lsqA1 TYR 455 HB2 -0.01 0.15 0.12 -0.04 3.06 3.28 3lsqA1 TYR 455 HB3 0.04 -0.09 0.22 -0.04 2.98 3.12 3lsqA1 TYR 455 HD2 0.02 0.06 0.03 -0.04 7.15 7.21 3lsqA1 TYR 455 HE2 0.14 0.03 -0.09 -0.04 6.85 6.89 3lsqA1 MET 456 H 0.04 0.46 -0.36 -0.55 8.47 8.07 3lsqA1 MET 456 HA 0.04 0.11 0.40 -0.75 4.52 4.31 3lsqA1 MET 456 HB2 0.01 -0.10 0.08 -0.04 2.15 2.11 3lsqA1 MET 456 HB3 0.04 0.13 -0.03 -0.04 2.03 2.12 3lsqA1 MET 456 HG2 0.02 0.20 -0.18 -0.04 2.63 2.63 3lsqA1 MET 456 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 3lsqA1 MET 456 HE3 -0.01 -0.04 -0.08 -0.04 2.10 1.93 3lsqA1 MET 457 H -0.00 0.23 -0.13 -0.55 8.47 8.02 3lsqA1 MET 457 HA -0.01 0.05 0.29 -0.75 4.52 4.09 3lsqA1 MET 457 HB2 -0.00 0.10 -0.23 -0.04 2.15 1.98 3lsqA1 MET 457 HB3 -0.00 -0.00 0.15 -0.04 2.03 2.13 3lsqA1 MET 457 HG2 -0.00 0.03 0.00 -0.04 2.63 2.62 3lsqA1 MET 457 HG3 0.01 -0.04 -0.16 -0.04 2.56 2.33 3lsqA1 MET 457 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 3lsqA1 GLY 458 H -0.01 0.47 -0.42 -0.55 8.43 7.92 3lsqA1 GLY 458 HA2 -0.02 -0.05 0.02 -0.51 4.01 3.46 3lsqA1 GLY 458 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 3lsqA1 ILE 459 H -0.01 0.54 -0.13 -0.55 8.25 8.10 3lsqA1 ILE 459 HA -0.02 -0.01 0.35 -0.75 4.18 3.75 3lsqA1 ILE 459 HB -0.02 0.06 0.10 -0.04 1.89 1.99 3lsqA1 ILE 459 HG12 -0.01 -0.05 0.00 -0.04 1.49 1.39 3lsqA1 ILE 459 HG13 -0.01 0.12 -0.06 -0.04 1.21 1.22 3lsqA1 ILE 459 HG23 -0.02 -0.05 -0.18 -0.04 0.93 0.64 3lsqA1 ILE 459 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 3lsqA1 GLU 460 H -0.02 0.09 0.24 -0.55 8.60 8.36 3lsqA1 GLU 460 HA -0.03 0.19 0.58 -0.75 4.29 4.28 3lsqA1 GLU 460 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 3lsqA1 GLU 460 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 3lsqA1 GLU 460 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 3lsqA1 GLU 460 HG3 -0.02 0.15 0.07 -0.04 2.34 2.50 3lsqA1 MET 461 H -0.03 0.16 0.05 -0.55 8.47 8.10 3lsqA1 MET 461 HA -0.05 0.24 0.77 -0.75 4.52 4.73 3lsqA1 MET 461 HB2 -0.04 0.03 -0.36 -0.04 2.15 1.75 3lsqA1 MET 461 HB3 -0.04 -0.05 -0.13 -0.04 2.03 1.76 3lsqA1 MET 461 HG2 -0.11 0.11 -0.44 -0.04 2.63 2.15 3lsqA1 MET 461 HG3 -0.07 0.02 -0.49 -0.04 2.56 1.97 3lsqA1 MET 461 HE3 -0.03 0.00 -0.14 -0.04 2.10 1.89 3lsqA1 ILE 462 H -0.07 0.64 0.21 -0.55 8.25 8.48 3lsqA1 ILE 462 HA -0.04 0.14 0.90 -0.75 4.18 4.44 3lsqA1 ILE 462 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 3lsqA1 ILE 462 HG12 -0.05 0.18 0.09 -0.04 1.49 1.68 3lsqA1 ILE 462 HG13 -0.05 -0.07 -0.02 -0.04 1.21 1.04 3lsqA1 ILE 462 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 3lsqA1 ILE 462 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 3lsqA1 ARG 463 H -0.03 0.14 0.14 -0.55 8.46 8.15 3lsqA1 ARG 463 HA -0.21 0.16 0.50 -0.75 4.34 4.05 3lsqA1 ARG 463 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 3lsqA1 ARG 463 HB3 -0.03 0.20 0.05 -0.04 1.80 1.99 3lsqA1 ARG 463 HG2 -0.08 0.03 -0.20 -0.04 1.67 1.38 3lsqA1 ARG 463 HG3 -0.05 -0.07 -0.28 -0.04 1.67 1.22 3lsqA1 ARG 463 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3lsqA1 ARG 463 HD3 -0.01 0.07 -0.02 -0.04 3.22 3.22 3lsqA1 PHE 464 H -0.25 0.55 0.29 -0.55 8.34 8.38 3lsqA1 PHE 464 HA 0.01 -0.01 0.48 -0.75 4.62 4.35 3lsqA1 PHE 464 HB2 0.01 0.10 0.02 -0.04 3.15 3.23 3lsqA1 PHE 464 HB3 0.01 -0.09 0.00 -0.04 3.06 2.94 3lsqA1 PHE 464 HD2 0.01 0.09 -0.23 -0.04 7.28 7.10 3lsqA1 PHE 464 HE2 0.01 0.05 -0.08 -0.04 7.38 7.32 3lsqA1 PHE 464 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3lsqA1 GLU 465 H 0.17 0.53 0.35 -0.55 8.60 9.11 3lsqA1 GLU 465 HA 0.07 0.04 0.44 -0.75 4.29 4.09 3lsqA1 GLU 465 HB2 0.07 0.15 0.03 -0.04 2.09 2.30 3lsqA1 GLU 465 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 3lsqA1 GLU 465 HG2 0.04 -0.05 0.07 -0.04 2.34 2.36 3lsqA1 GLU 465 HG3 0.05 0.09 0.03 -0.04 2.34 2.47 3lsqA1 ASN 466 H 0.08 0.06 -0.21 -0.55 8.53 7.92 3lsqA1 ASN 466 HA 0.03 0.08 0.09 -0.75 4.76 4.21 3lsqA1 ASN 466 HB2 0.01 -0.00 0.06 -0.04 2.88 2.90 3lsqA1 ASN 466 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 3lsqA1 ASN 466 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 3lsqA1 ASN 466 HD22 -0.05 0.00 0.02 -0.04 7.74 7.68