============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 22 1.000 2.481 -23.785 -16.620 -99.200 -91.000 HIS 26 0.900 1.606 -29.452 -15.853 -99.200 -91.000 TYR 40 0.840 -0.049 -18.440 14.088 -99.200 -91.000 TYR 51 0.840 7.365 -8.701 -9.708 -99.200 -91.000 PHE 64 1.000 17.927 -7.031 -12.112 -99.200 -91.000 PHE 67 1.000 20.084 -11.713 -20.021 -99.200 -91.000 PHE 91 1.000 10.587 0.713 -18.501 -99.200 -91.000 TRP 92 1.040 14.093 -3.013 -24.932 -99.200 -91.000 TRP6 92 1.020 12.941 -1.427 -26.279 -99.200 -91.000 TRP 107 1.040 11.628 5.714 -28.521 -99.200 -91.000 TRP6 107 1.020 10.319 4.570 -26.929 -99.200 -91.000 TRP 112 1.040 11.389 6.838 -19.315 -99.200 -91.000 TRP6 112 1.020 12.932 5.428 -18.251 -99.200 -91.000 HIS 121 0.900 -2.185 18.760 -8.752 -99.200 -91.000 PHE 129 1.000 4.347 17.756 1.398 -99.200 -91.000 HIS 134 0.900 11.921 9.977 6.048 -99.200 -91.000 PHE 152 1.000 -6.258 1.529 -15.370 -99.200 -91.000 TYR 156 0.840 -12.677 1.096 -14.101 -99.200 -91.000 TYR 165 0.840 -9.015 -2.722 -17.405 -99.200 -91.000 TRP 166 1.040 -1.882 -4.050 -23.313 -99.200 -91.000 TRP6 166 1.020 -0.164 -2.923 -24.514 -99.200 -91.000 PHE 168 1.000 -6.212 3.694 -22.317 -99.200 -91.000 TYR 170 0.840 4.132 2.141 -23.166 -99.200 -91.000 TYR 188 0.840 19.725 16.531 -2.188 -99.200 -91.000 TYR 192 0.840 18.050 17.403 2.648 -99.200 -91.000 TRP 207 1.040 14.877 8.748 -15.596 -99.200 -91.000 TRP6 207 1.020 15.115 7.067 -13.958 -99.200 -91.000 HIS 209 0.900 24.623 14.321 -17.131 -99.200 -91.000 PHE 211 1.000 17.282 11.740 -9.189 -99.200 -91.000 TYR 217 0.840 25.199 15.888 -5.118 -99.200 -91.000 PHE 222 1.000 26.044 11.585 -6.790 -99.200 -91.000 TYR 229 0.840 21.046 3.982 -4.886 -99.200 -91.000 HIS 233 0.900 19.826 0.293 -4.674 -99.200 -91.000 HIS 236 0.900 16.336 -8.638 -4.271 -99.200 -91.000 HIS 244 0.900 2.442 -9.315 -1.580 -99.200 -91.000 HIS 247 0.900 1.164 -8.850 -8.281 -99.200 -91.000 TYR 257 0.840 0.697 9.063 -12.117 -99.200 -91.000 PHE 260 1.000 6.828 4.426 -7.291 -99.200 -91.000 HIS 272 0.900 11.229 -3.211 1.077 -99.200 -91.000 TRP 282 1.040 23.921 0.176 14.318 -99.200 -91.000 TRP6 282 1.020 25.754 -1.118 13.583 -99.200 -91.000 TYR 302 0.840 27.567 0.692 18.246 -99.200 -91.000 TRP 304 1.040 27.550 -9.959 21.187 -99.200 -91.000 TRP6 304 1.020 25.698 -11.439 21.095 -99.200 -91.000 TYR 316 0.840 25.823 -7.086 8.025 -99.200 -91.000 HIS 318 0.900 16.633 -10.729 1.035 -99.200 -91.000 TYR 328 0.840 28.281 -5.941 1.456 -99.200 -91.000 PHE 334 1.000 31.175 3.399 -8.017 -99.200 -91.000 HIS 338 0.900 34.916 4.159 -9.266 -99.200 -91.000 PHE 345 1.000 35.466 0.183 0.859 -99.200 -91.000 TYR 352 0.840 31.379 -9.404 3.767 -99.200 -91.000 TRP 369 1.040 25.924 -15.144 4.657 -99.200 -91.000 TRP6 369 1.020 28.195 -15.096 5.255 -99.200 -91.000 HIS 375 0.900 29.677 -1.468 0.216 -99.200 -91.000 TYR 382 0.840 34.668 9.216 -2.171 -99.200 -91.000 TYR 383 0.840 31.317 9.645 -5.597 -99.200 -91.000 TYR 390 0.840 16.711 12.843 -1.528 -99.200 -91.000 TYR 391 0.840 22.156 8.429 2.213 -99.200 -91.000 PHE 395 1.000 15.847 0.012 -2.128 -99.200 -91.000 TRP 409 1.040 5.158 -7.733 -19.394 -99.200 -91.000 TRP6 409 1.020 4.369 -9.041 -21.208 -99.200 -91.000 PHE 415 1.000 -0.590 -12.196 -13.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1al6A1 SER 3 HA -0.04 -0.02 0.15 -0.75 4.49 3.83 1al6A1 SER 3 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 1al6A1 SER 3 HB3 -0.05 -0.04 -0.11 -0.04 3.93 3.68 1al6A1 THR 4 H -0.15 0.16 0.09 -0.55 8.28 7.83 1al6A1 THR 4 HA -0.24 0.11 0.79 -0.75 4.39 4.29 1al6A1 THR 4 HB -0.55 0.03 0.12 -0.04 4.32 3.88 1al6A1 THR 4 HG23 -0.51 -0.03 -0.06 -0.04 1.22 0.57 1al6A1 ASN 5 H -0.31 0.20 0.01 -0.55 8.53 7.89 1al6A1 ASN 5 HA -0.88 0.12 0.52 -0.75 4.76 3.77 1al6A1 ASN 5 HB2 -0.14 0.24 -0.18 -0.04 2.88 2.75 1al6A1 ASN 5 HB3 -0.13 -0.03 0.08 -0.04 2.79 2.66 1al6A1 ASN 5 HD21 0.08 0.02 -0.01 -0.04 7.03 7.08 1al6A1 ASN 5 HD22 0.02 0.09 -0.02 -0.04 7.74 7.79 1al6A1 LEU 6 H -0.77 0.25 0.08 -0.55 8.37 7.38 1al6A1 LEU 6 HA -0.35 0.08 0.43 -0.75 4.35 3.75 1al6A1 LEU 6 HB2 0.06 0.03 0.11 -0.04 1.64 1.81 1al6A1 LEU 6 HB3 0.40 0.02 0.09 -0.04 1.64 2.11 1al6A1 LEU 6 HG -0.06 0.02 -0.12 -0.04 1.64 1.44 1al6A1 LEU 6 HD13 -1.20 -0.00 0.04 -0.04 0.93 -0.27 1al6A1 LEU 6 HD23 0.20 0.02 -0.03 -0.04 0.89 1.04 1al6A1 LYS 7 H -0.05 0.11 -0.19 -0.55 8.42 7.74 1al6A1 LYS 7 HA -0.37 0.11 0.42 -0.75 4.32 3.73 1al6A1 LYS 7 HB2 -0.36 -0.01 0.08 -0.04 1.87 1.55 1al6A1 LYS 7 HB3 -0.15 0.05 -0.03 -0.04 1.79 1.62 1al6A1 LYS 7 HG2 -0.16 0.01 0.03 -0.04 1.46 1.30 1al6A1 LYS 7 HG3 -1.00 0.01 0.05 -0.04 1.46 0.47 1al6A1 LYS 7 HD2 -0.18 -0.00 -0.00 -0.04 1.69 1.46 1al6A1 LYS 7 HD3 -0.20 0.02 -0.03 -0.04 1.68 1.42 1al6A1 LYS 7 HE2 -0.58 -0.02 0.03 -0.04 2.99 2.37 1al6A1 LYS 7 HE3 -0.46 0.05 0.09 -0.04 2.99 2.63 1al6A1 ASP 8 H -0.11 0.19 -0.25 -0.55 8.40 7.68 1al6A1 ASP 8 HA -0.04 0.09 0.49 -0.75 4.63 4.42 1al6A1 ASP 8 HB2 -0.08 0.11 0.10 -0.04 2.71 2.80 1al6A1 ASP 8 HB3 -0.05 0.02 0.02 -0.04 2.70 2.65 1al6A1 VAL 9 H -0.13 0.26 -0.13 -0.55 8.24 7.68 1al6A1 VAL 9 HA -0.07 0.07 0.47 -0.75 4.13 3.85 1al6A1 VAL 9 HB -0.23 0.04 0.21 -0.04 2.12 2.10 1al6A1 VAL 9 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.75 1al6A1 VAL 9 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1al6A1 LEU 10 H -0.23 0.65 -0.02 -0.55 8.37 8.23 1al6A1 LEU 10 HA -0.32 0.04 0.43 -0.75 4.35 3.75 1al6A1 LEU 10 HB2 -0.33 0.10 0.15 -0.04 1.64 1.53 1al6A1 LEU 10 HB3 -0.99 -0.02 -0.04 -0.04 1.64 0.55 1al6A1 LEU 10 HG -0.33 -0.02 0.03 -0.04 1.64 1.28 1al6A1 LEU 10 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.63 1al6A1 LEU 10 HD23 -0.67 0.02 0.02 -0.04 0.89 0.21 1al6A1 ALA 11 H -0.13 0.35 -0.37 -0.55 8.40 7.70 1al6A1 ALA 11 HA -0.14 0.00 0.39 -0.75 4.34 3.83 1al6A1 ALA 11 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 1al6A1 SER 12 H -0.11 0.36 -0.41 -0.55 8.46 7.77 1al6A1 SER 12 HA -0.04 0.09 0.61 -0.75 4.49 4.40 1al6A1 SER 12 HB2 -0.05 0.14 0.18 -0.04 3.95 4.18 1al6A1 SER 12 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 1al6A1 LEU 13 H -0.11 0.38 0.03 -0.55 8.37 8.13 1al6A1 LEU 13 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 1al6A1 LEU 13 HB2 -0.07 0.13 0.23 -0.04 1.64 1.89 1al6A1 LEU 13 HB3 0.14 0.02 0.11 -0.04 1.64 1.87 1al6A1 LEU 13 HG 0.03 -0.05 0.07 -0.04 1.64 1.64 1al6A1 LEU 13 HD13 0.04 0.04 0.04 -0.04 0.93 1.01 1al6A1 LEU 13 HD23 0.18 0.01 0.03 -0.04 0.89 1.07 1al6A1 ILE 14 H -0.28 0.71 -0.02 -0.55 8.25 8.11 1al6A1 ILE 14 HA 0.02 -0.05 0.24 -0.75 4.18 3.64 1al6A1 ILE 14 HB -0.52 0.10 0.10 -0.04 1.89 1.54 1al6A1 ILE 14 HG12 -1.04 -0.05 0.01 -0.04 1.49 0.37 1al6A1 ILE 14 HG13 -1.09 -0.01 0.06 -0.04 1.21 0.13 1al6A1 ILE 14 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 1al6A1 ILE 14 HD13 -2.30 -0.01 -0.09 -0.04 0.88 -1.56 1al6A1 PRO 15 HA -0.01 0.05 0.45 -0.51 4.44 4.42 1al6A1 PRO 15 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1al6A1 PRO 15 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1al6A1 PRO 15 HG2 -0.02 0.09 0.11 -0.04 2.03 2.16 1al6A1 PRO 15 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1al6A1 PRO 15 HD2 -0.08 0.21 -0.57 -0.04 3.68 3.20 1al6A1 PRO 15 HD3 -0.13 0.08 0.05 -0.04 3.65 3.61 1al6A1 LYS 16 H -0.00 0.42 -0.21 -0.55 8.42 8.07 1al6A1 LYS 16 HA 0.01 0.03 0.61 -0.75 4.32 4.21 1al6A1 LYS 16 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 1al6A1 LYS 16 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 1al6A1 LYS 16 HG2 -0.00 0.13 0.19 -0.04 1.46 1.74 1al6A1 LYS 16 HG3 -0.00 -0.06 0.11 -0.04 1.46 1.47 1al6A1 LYS 16 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.57 1al6A1 LYS 16 HD3 -0.01 0.13 0.06 -0.04 1.68 1.82 1al6A1 LYS 16 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1al6A1 LYS 16 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1al6A1 GLU 17 H 0.05 0.53 -0.02 -0.55 8.60 8.62 1al6A1 GLU 17 HA -0.02 0.00 0.44 -0.75 4.29 3.97 1al6A1 GLU 17 HB2 0.18 0.12 0.09 -0.04 2.09 2.43 1al6A1 GLU 17 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.86 1al6A1 GLU 17 HG2 0.01 0.10 0.03 -0.04 2.34 2.45 1al6A1 GLU 17 HG3 -0.36 0.00 -0.02 -0.04 2.34 1.92 1al6A1 GLN 18 H 0.05 0.61 -0.09 -0.55 8.47 8.49 1al6A1 GLN 18 HA 0.07 0.05 0.41 -0.75 4.36 4.14 1al6A1 GLN 18 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 1al6A1 GLN 18 HB3 0.05 -0.04 -0.02 -0.04 2.02 1.97 1al6A1 GLN 18 HG2 0.05 0.04 0.04 -0.04 2.40 2.48 1al6A1 GLN 18 HG3 0.03 0.17 0.05 -0.04 2.39 2.60 1al6A1 GLN 18 HE21 0.03 -0.09 0.03 -0.04 6.97 6.90 1al6A1 GLN 18 HE22 0.02 0.33 0.09 -0.04 7.69 8.09 1al6A1 ALA 19 H 0.03 0.45 -0.22 -0.55 8.40 8.11 1al6A1 ALA 19 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 1al6A1 ALA 19 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 1al6A1 ARG 20 H 0.02 0.58 -0.13 -0.55 8.46 8.38 1al6A1 ARG 20 HA 0.03 -0.04 0.46 -0.75 4.34 4.04 1al6A1 ARG 20 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 1al6A1 ARG 20 HB3 -0.00 0.25 0.20 -0.04 1.80 2.21 1al6A1 ARG 20 HG2 -0.03 0.08 0.00 -0.04 1.67 1.69 1al6A1 ARG 20 HG3 -0.03 -0.06 -0.21 -0.04 1.67 1.32 1al6A1 ARG 20 HD2 -0.09 -0.04 -0.03 -0.04 3.22 3.02 1al6A1 ARG 20 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.10 1al6A1 ILE 21 H 0.07 0.69 -0.12 -0.55 8.25 8.33 1al6A1 ILE 21 HA 0.20 0.02 0.56 -0.75 4.18 4.20 1al6A1 ILE 21 HB 0.12 0.15 0.14 -0.04 1.89 2.26 1al6A1 ILE 21 HG12 0.15 -0.06 0.00 -0.04 1.49 1.54 1al6A1 ILE 21 HG13 0.06 -0.03 -0.01 -0.04 1.21 1.19 1al6A1 ILE 21 HG23 0.18 -0.01 -0.12 -0.04 0.93 0.93 1al6A1 ILE 21 HD13 0.12 -0.00 -0.06 -0.04 0.88 0.90 1al6A1 LYS 22 H 0.08 0.60 -0.14 -0.55 8.42 8.41 1al6A1 LYS 22 HA 0.07 0.02 0.44 -0.75 4.32 4.09 1al6A1 LYS 22 HB2 0.05 0.00 0.11 -0.04 1.87 2.00 1al6A1 LYS 22 HB3 0.05 0.14 0.28 -0.04 1.79 2.22 1al6A1 LYS 22 HG2 0.04 -0.01 -0.11 -0.04 1.46 1.34 1al6A1 LYS 22 HG3 0.04 -0.06 -0.18 -0.04 1.46 1.21 1al6A1 LYS 22 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 1al6A1 LYS 22 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 1al6A1 LYS 22 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1al6A1 LYS 22 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1al6A1 THR 23 H 0.08 0.65 0.00 -0.55 8.28 8.46 1al6A1 THR 23 HA 0.06 0.02 0.47 -0.75 4.39 4.18 1al6A1 THR 23 HB 0.09 0.08 0.07 -0.04 4.32 4.52 1al6A1 THR 23 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.17 1al6A1 PHE 24 H 0.24 0.51 -0.23 -0.55 8.34 8.31 1al6A1 PHE 24 HA 0.08 -0.01 0.50 -0.75 4.62 4.44 1al6A1 PHE 24 HB2 0.02 0.05 0.16 -0.04 3.15 3.34 1al6A1 PHE 24 HB3 0.03 0.16 0.21 -0.04 3.06 3.42 1al6A1 PHE 24 HD2 0.06 -0.00 0.02 -0.04 7.28 7.32 1al6A1 PHE 24 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.15 1al6A1 PHE 24 HZ -0.08 0.00 -0.06 -0.04 7.32 7.14 1al6A1 ARG 25 H 0.07 0.68 -0.14 -0.55 8.46 8.53 1al6A1 ARG 25 HA -0.31 -0.02 0.43 -0.75 4.34 3.69 1al6A1 ARG 25 HB2 -0.00 0.14 0.11 -0.04 1.90 2.11 1al6A1 ARG 25 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.68 1al6A1 ARG 25 HG2 -0.14 -0.06 0.01 -0.04 1.67 1.45 1al6A1 ARG 25 HG3 0.01 0.16 0.08 -0.04 1.67 1.88 1al6A1 ARG 25 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 1al6A1 ARG 25 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1al6A1 GLN 26 H 0.01 0.34 -0.43 -0.55 8.47 7.85 1al6A1 GLN 26 HA -0.02 0.00 0.45 -0.75 4.36 4.03 1al6A1 GLN 26 HB2 0.02 0.22 0.29 -0.04 2.15 2.65 1al6A1 GLN 26 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.93 1al6A1 GLN 26 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 1al6A1 GLN 26 HG3 0.02 0.21 -0.02 -0.04 2.39 2.56 1al6A1 GLN 26 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1al6A1 GLN 26 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1al6A1 GLN 27 H 0.00 0.44 -0.13 -0.55 8.47 8.24 1al6A1 GLN 27 HA -0.12 0.10 0.62 -0.75 4.36 4.21 1al6A1 GLN 27 HB2 0.10 0.08 0.15 -0.04 2.15 2.43 1al6A1 GLN 27 HB3 -0.22 -0.05 0.01 -0.04 2.02 1.72 1al6A1 GLN 27 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.29 1al6A1 GLN 27 HG3 -0.03 -0.02 -0.06 -0.04 2.39 2.24 1al6A1 GLN 27 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.94 1al6A1 GLN 27 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.67 1al6A1 HIS 28 H -0.14 0.60 0.04 -0.55 8.41 8.36 1al6A1 HIS 28 HA -0.10 0.17 1.02 -0.75 4.63 4.97 1al6A1 HIS 28 HB2 -0.57 0.11 0.04 -0.04 3.26 2.80 1al6A1 HIS 28 HB3 -0.21 -0.04 0.12 -0.04 3.20 3.03 1al6A1 HIS 28 HD2 0.22 0.00 -0.07 -0.04 6.97 7.08 1al6A1 HIS 28 HE1 0.04 -0.04 -0.01 -0.04 7.75 7.70 1al6A1 GLY 29 H -0.14 0.55 0.03 -0.55 8.43 8.32 1al6A1 GLY 29 HA2 -0.15 -0.00 0.38 -0.51 4.01 3.72 1al6A1 GLY 29 HA3 -0.09 0.11 0.37 -0.51 4.01 3.88 1al6A1 ASN 30 H -0.06 0.08 -0.44 -0.55 8.53 7.56 1al6A1 ASN 30 HA -0.03 0.21 0.79 -0.75 4.76 4.97 1al6A1 ASN 30 HB2 -0.02 -0.04 0.12 -0.04 2.88 2.89 1al6A1 ASN 30 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.70 1al6A1 ASN 30 HD21 -0.05 0.02 -0.08 -0.04 7.03 6.88 1al6A1 ASN 30 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.54 1al6A1 THR 31 H -0.02 0.63 -0.28 -0.55 8.28 8.07 1al6A1 THR 31 HA 0.02 -0.02 0.58 -0.75 4.39 4.22 1al6A1 THR 31 HB 0.06 0.11 0.12 -0.04 4.32 4.58 1al6A1 THR 31 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 1al6A1 ALA 32 H 0.01 0.08 0.21 -0.55 8.40 8.15 1al6A1 ALA 32 HA -0.01 0.14 0.73 -0.75 4.34 4.45 1al6A1 ALA 32 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1al6A1 VAL 33 H -0.01 0.18 0.22 -0.55 8.24 8.08 1al6A1 VAL 33 HA -0.00 0.17 0.80 -0.75 4.13 4.35 1al6A1 VAL 33 HB -0.00 -0.05 0.12 -0.04 2.12 2.15 1al6A1 VAL 33 HG13 0.00 0.05 -0.15 -0.04 0.97 0.83 1al6A1 VAL 33 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1al6A1 GLY 34 H -0.01 0.18 0.10 -0.55 8.43 8.16 1al6A1 GLY 34 HA2 -0.01 0.05 0.39 -0.51 4.01 3.94 1al6A1 GLY 34 HA3 -0.01 0.09 0.41 -0.51 4.01 4.00 1al6A1 GLN 35 H -0.00 0.21 0.19 -0.55 8.47 8.32 1al6A1 GLN 35 HA -0.00 0.21 0.90 -0.75 4.36 4.70 1al6A1 GLN 35 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 1al6A1 GLN 35 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1al6A1 GLN 35 HG2 -0.00 0.13 -0.20 -0.04 2.40 2.28 1al6A1 GLN 35 HG3 -0.00 -0.02 -0.14 -0.04 2.39 2.19 1al6A1 GLN 35 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1al6A1 GLN 35 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1al6A1 ILE 36 H -0.00 0.22 0.15 -0.55 8.25 8.06 1al6A1 ILE 36 HA -0.00 0.19 0.96 -0.75 4.18 4.57 1al6A1 ILE 36 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 1al6A1 ILE 36 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.35 1al6A1 ILE 36 HG13 -0.01 -0.05 -0.22 -0.04 1.21 0.89 1al6A1 ILE 36 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 1al6A1 ILE 36 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1al6A1 THR 37 H 0.01 0.17 0.12 -0.55 8.28 8.03 1al6A1 THR 37 HA 0.01 0.33 1.00 -0.75 4.39 4.98 1al6A1 THR 37 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 1al6A1 THR 37 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 1al6A1 VAL 38 H 0.04 0.24 0.15 -0.55 8.24 8.12 1al6A1 VAL 38 HA 0.05 0.11 0.32 -0.75 4.13 3.86 1al6A1 VAL 38 HB 0.08 -0.02 0.13 -0.04 2.12 2.27 1al6A1 VAL 38 HG13 0.25 0.01 -0.15 -0.04 0.97 1.05 1al6A1 VAL 38 HG23 0.06 0.03 0.04 -0.04 0.95 1.03 1al6A1 ASP 39 H 0.06 0.11 -0.14 -0.55 8.40 7.88 1al6A1 ASP 39 HA 0.15 0.11 0.42 -0.75 4.63 4.54 1al6A1 ASP 39 HB2 0.04 -0.02 0.04 -0.04 2.71 2.72 1al6A1 ASP 39 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 1al6A1 MET 40 H 0.03 0.16 -0.39 -0.55 8.47 7.72 1al6A1 MET 40 HA 0.02 0.18 0.43 -0.75 4.52 4.40 1al6A1 MET 40 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1al6A1 MET 40 HB3 -0.00 0.01 -0.12 -0.04 2.03 1.88 1al6A1 MET 40 HG2 0.01 0.30 -0.02 -0.04 2.63 2.87 1al6A1 MET 40 HG3 0.01 -0.17 0.02 -0.04 2.56 2.38 1al6A1 MET 40 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1al6A1 SER 41 H 0.00 0.38 -0.15 -0.55 8.46 8.14 1al6A1 SER 41 HA -0.05 0.06 0.45 -0.75 4.49 4.19 1al6A1 SER 41 HB2 -0.12 0.09 0.10 -0.04 3.95 3.98 1al6A1 SER 41 HB3 -0.20 -0.01 -0.04 -0.04 3.93 3.64 1al6A1 TYR 42 H 0.09 0.41 -0.14 -0.55 8.29 8.10 1al6A1 TYR 42 HA -0.00 0.07 0.59 -0.75 4.56 4.46 1al6A1 TYR 42 HB2 -0.00 0.04 0.12 -0.04 3.06 3.18 1al6A1 TYR 42 HB3 -0.00 0.00 0.00 -0.04 2.98 2.94 1al6A1 TYR 42 HD2 -0.00 0.07 -0.00 -0.04 7.15 7.18 1al6A1 TYR 42 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.76 1al6A1 GLY 43 H 0.07 0.16 -0.58 -0.55 8.43 7.54 1al6A1 GLY 43 HA2 0.05 0.13 0.53 -0.51 4.01 4.22 1al6A1 GLY 43 HA3 0.04 0.06 0.37 -0.51 4.01 3.98 1al6A1 GLY 44 H 0.01 0.25 -0.41 -0.55 8.43 7.74 1al6A1 GLY 44 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 1al6A1 GLY 44 HA3 -0.00 0.03 0.37 -0.51 4.01 3.90 1al6A1 MET 45 H -0.00 0.34 -0.09 -0.55 8.47 8.16 1al6A1 MET 45 HA -0.01 0.04 0.18 -0.75 4.52 3.97 1al6A1 MET 45 HB2 -0.01 0.19 0.07 -0.04 2.15 2.36 1al6A1 MET 45 HB3 -0.02 -0.06 0.14 -0.04 2.03 2.05 1al6A1 MET 45 HG2 -0.01 -0.00 -0.06 -0.04 2.63 2.52 1al6A1 MET 45 HG3 0.00 -0.07 -0.30 -0.04 2.56 2.15 1al6A1 MET 45 HE3 0.04 -0.00 -0.07 -0.04 2.10 2.03 1al6A1 ARG 46 H 0.00 0.29 -0.48 -0.55 8.46 7.72 1al6A1 ARG 46 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1al6A1 ARG 46 HB2 -0.00 0.23 0.16 -0.04 1.90 2.24 1al6A1 ARG 46 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 1al6A1 ARG 46 HG2 0.00 -0.01 0.06 -0.04 1.67 1.67 1al6A1 ARG 46 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.65 1al6A1 ARG 46 HD2 -0.01 0.29 0.19 -0.04 3.22 3.65 1al6A1 ARG 46 HD3 -0.02 -0.06 0.09 -0.04 3.22 3.19 1al6A1 GLY 47 H -0.01 0.12 0.22 -0.55 8.43 8.22 1al6A1 GLY 47 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1al6A1 GLY 47 HA3 -0.00 0.07 0.44 -0.51 4.01 4.00 1al6A1 MET 48 H -0.02 0.70 -0.23 -0.55 8.47 8.37 1al6A1 MET 48 HA -0.02 0.14 0.78 -0.75 4.52 4.67 1al6A1 MET 48 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 1al6A1 MET 48 HB3 -0.03 0.01 -0.21 -0.04 2.03 1.76 1al6A1 MET 48 HG2 -0.01 0.04 -0.10 -0.04 2.63 2.51 1al6A1 MET 48 HG3 -0.01 0.02 -0.26 -0.04 2.56 2.27 1al6A1 MET 48 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.94 1al6A1 LYS 49 H -0.02 0.19 0.09 -0.55 8.42 8.12 1al6A1 LYS 49 HA -0.04 0.01 0.56 -0.75 4.32 4.09 1al6A1 LYS 49 HB2 -0.02 0.01 0.16 -0.04 1.87 1.97 1al6A1 LYS 49 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 1al6A1 LYS 49 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.38 1al6A1 LYS 49 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 1al6A1 LYS 49 HD2 -0.02 0.07 0.03 -0.04 1.69 1.73 1al6A1 LYS 49 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1al6A1 LYS 49 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.96 1al6A1 LYS 49 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1al6A1 GLY 50 H -0.08 0.10 0.19 -0.55 8.43 8.10 1al6A1 GLY 50 HA2 -0.05 0.26 0.97 -0.51 4.01 4.69 1al6A1 GLY 50 HA3 -0.07 0.01 0.18 -0.51 4.01 3.62 1al6A1 LEU 51 H -0.10 0.10 0.12 -0.55 8.37 7.95 1al6A1 LEU 51 HA -0.08 0.33 1.04 -0.75 4.35 4.89 1al6A1 LEU 51 HB2 -0.18 -0.13 -0.29 -0.04 1.64 1.00 1al6A1 LEU 51 HB3 -0.22 0.09 -0.04 -0.04 1.64 1.44 1al6A1 LEU 51 HG -0.23 -0.15 -0.51 -0.04 1.64 0.71 1al6A1 LEU 51 HD13 -0.47 -0.01 -0.22 -0.04 0.93 0.19 1al6A1 LEU 51 HD23 -0.23 0.04 -0.09 -0.04 0.89 0.57 1al6A1 ILE 52 H -0.09 0.26 0.11 -0.55 8.25 7.98 1al6A1 ILE 52 HA 0.01 0.15 0.81 -0.75 4.18 4.40 1al6A1 ILE 52 HB -0.28 0.04 0.10 -0.04 1.89 1.71 1al6A1 ILE 52 HG12 -0.07 -0.02 -0.20 -0.04 1.49 1.15 1al6A1 ILE 52 HG13 -0.06 0.06 -0.05 -0.04 1.21 1.11 1al6A1 ILE 52 HG23 0.16 -0.01 -0.21 -0.04 0.93 0.83 1al6A1 ILE 52 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 1al6A1 TYR 53 H 0.12 0.32 0.04 -0.55 8.29 8.21 1al6A1 TYR 53 HA 0.12 0.11 0.64 -0.75 4.56 4.68 1al6A1 TYR 53 HB2 -0.10 0.09 -0.30 -0.04 3.06 2.71 1al6A1 TYR 53 HB3 -0.04 -0.05 0.10 -0.04 2.98 2.95 1al6A1 TYR 53 HD2 -0.02 0.11 -0.06 -0.04 7.15 7.13 1al6A1 TYR 53 HE2 0.13 0.01 -0.12 -0.04 6.85 6.83 1al6A1 GLU 54 H -0.16 0.18 0.07 -0.55 8.60 8.15 1al6A1 GLU 54 HA -0.07 0.20 0.62 -0.75 4.29 4.29 1al6A1 GLU 54 HB2 -0.40 0.04 -0.03 -0.04 2.09 1.67 1al6A1 GLU 54 HB3 -0.33 0.07 -0.00 -0.04 1.99 1.68 1al6A1 GLU 54 HG2 -0.01 -0.12 -0.08 -0.04 2.34 2.09 1al6A1 GLU 54 HG3 -0.25 0.07 -0.05 -0.04 2.34 2.07 1al6A1 THR 55 H -0.30 -0.00 -0.06 -0.55 8.28 7.38 1al6A1 THR 55 HA -0.07 0.26 0.49 -0.75 4.39 4.31 1al6A1 THR 55 HB 0.08 -0.01 0.00 -0.04 4.32 4.34 1al6A1 THR 55 HG23 -0.08 0.07 -0.07 -0.04 1.22 1.10 1al6A1 SER 56 H 0.21 0.19 -0.14 -0.55 8.46 8.18 1al6A1 SER 56 HA 0.09 0.12 0.75 -0.75 4.49 4.70 1al6A1 SER 56 HB2 0.04 0.10 0.01 -0.04 3.95 4.06 1al6A1 SER 56 HB3 0.40 0.11 -0.10 -0.04 3.93 4.29 1al6A1 VAL 57 H -0.05 0.59 0.29 -0.55 8.24 8.51 1al6A1 VAL 57 HA -0.03 0.13 0.95 -0.75 4.13 4.42 1al6A1 VAL 57 HB -0.07 -0.03 0.04 -0.04 2.12 2.03 1al6A1 VAL 57 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 1al6A1 VAL 57 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 1al6A1 LEU 58 H -0.11 0.17 0.08 -0.55 8.37 7.96 1al6A1 LEU 58 HA -0.20 0.16 0.82 -0.75 4.35 4.37 1al6A1 LEU 58 HB2 -0.41 -0.05 -0.20 -0.04 1.64 0.94 1al6A1 LEU 58 HB3 -0.18 0.01 -0.00 -0.04 1.64 1.43 1al6A1 LEU 58 HG -0.15 0.09 -0.49 -0.04 1.64 1.04 1al6A1 LEU 58 HD13 -0.34 -0.01 -0.27 -0.04 0.93 0.27 1al6A1 LEU 58 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.56 1al6A1 ASP 59 H -0.12 0.63 0.09 -0.55 8.40 8.45 1al6A1 ASP 59 HA -0.06 0.27 0.83 -0.75 4.63 4.91 1al6A1 ASP 59 HB2 -0.07 0.11 0.03 -0.04 2.71 2.74 1al6A1 ASP 59 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.73 1al6A1 PRO 60 HA -0.03 0.01 0.20 -0.51 4.44 4.12 1al6A1 PRO 60 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1al6A1 PRO 60 HB3 0.01 0.41 0.10 -0.04 2.02 2.51 1al6A1 PRO 60 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1al6A1 PRO 60 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 1al6A1 PRO 60 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 1al6A1 PRO 60 HD3 -0.04 0.28 0.18 -0.04 3.65 4.04 1al6A1 ASP 61 H -0.04 0.04 -0.24 -0.55 8.40 7.61 1al6A1 ASP 61 HA -0.04 0.19 0.84 -0.75 4.63 4.87 1al6A1 ASP 61 HB2 -0.04 -0.02 -0.01 -0.04 2.71 2.60 1al6A1 ASP 61 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.64 1al6A1 GLU 62 H -0.06 -0.04 -0.07 -0.55 8.60 7.88 1al6A1 GLU 62 HA -0.06 0.22 0.72 -0.75 4.29 4.42 1al6A1 GLU 62 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.00 1al6A1 GLU 62 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 1al6A1 GLU 62 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.28 1al6A1 GLU 62 HG3 -0.05 0.06 0.00 -0.04 2.34 2.31 1al6A1 GLY 63 H -0.08 0.46 -0.08 -0.55 8.43 8.18 1al6A1 GLY 63 HA2 -0.09 -0.00 0.32 -0.51 4.01 3.73 1al6A1 GLY 63 HA3 -0.07 0.15 0.84 -0.51 4.01 4.42 1al6A1 ILE 64 H -0.09 0.05 0.19 -0.55 8.25 7.86 1al6A1 ILE 64 HA -0.24 0.10 0.56 -0.75 4.18 3.84 1al6A1 ILE 64 HB -0.16 -0.07 0.09 -0.04 1.89 1.72 1al6A1 ILE 64 HG12 -0.39 0.14 -0.13 -0.04 1.49 1.07 1al6A1 ILE 64 HG13 -0.56 0.10 -0.33 -0.04 1.21 0.39 1al6A1 ILE 64 HG23 -0.28 0.01 0.01 -0.04 0.93 0.63 1al6A1 ILE 64 HD13 -0.29 -0.05 -0.31 -0.04 0.88 0.20 1al6A1 ARG 65 H -0.23 0.48 0.28 -0.55 8.46 8.43 1al6A1 ARG 65 HA -0.21 0.29 0.68 -0.75 4.34 4.35 1al6A1 ARG 65 HB2 -0.11 0.02 0.01 -0.04 1.90 1.78 1al6A1 ARG 65 HB3 -0.08 -0.12 -0.35 -0.04 1.80 1.20 1al6A1 ARG 65 HG2 -0.07 -0.04 -0.45 -0.04 1.67 1.07 1al6A1 ARG 65 HG3 -0.11 0.03 -0.50 -0.04 1.67 1.05 1al6A1 ARG 65 HD2 -0.09 -0.02 -0.13 -0.04 3.22 2.94 1al6A1 ARG 65 HD3 -0.09 0.14 -0.17 -0.04 3.22 3.05 1al6A1 PHE 66 H 0.05 0.80 0.17 -0.55 8.34 8.80 1al6A1 PHE 66 HA 0.07 0.14 0.94 -0.75 4.62 5.02 1al6A1 PHE 66 HB2 0.16 0.03 0.17 -0.04 3.15 3.48 1al6A1 PHE 66 HB3 0.13 0.07 -0.01 -0.04 3.06 3.21 1al6A1 PHE 66 HD2 0.11 0.03 -0.10 -0.04 7.28 7.28 1al6A1 PHE 66 HE2 0.10 0.00 -0.07 -0.04 7.38 7.38 1al6A1 PHE 66 HZ 0.08 0.08 -0.00 -0.04 7.32 7.44 1al6A1 ARG 67 H 0.12 0.43 0.18 -0.55 8.46 8.64 1al6A1 ARG 67 HA -0.01 0.11 0.28 -0.75 4.34 3.96 1al6A1 ARG 67 HB2 0.23 0.04 -0.13 -0.04 1.90 2.00 1al6A1 ARG 67 HB3 0.07 0.05 0.23 -0.04 1.80 2.10 1al6A1 ARG 67 HG2 0.08 0.04 0.06 -0.04 1.67 1.81 1al6A1 ARG 67 HG3 0.05 0.23 0.01 -0.04 1.67 1.92 1al6A1 ARG 67 HD2 -0.08 -0.05 0.05 -0.04 3.22 3.10 1al6A1 ARG 67 HD3 -0.08 0.09 0.10 -0.04 3.22 3.29 1al6A1 GLY 68 H -0.06 0.02 -0.47 -0.55 8.43 7.37 1al6A1 GLY 68 HA2 -0.17 -0.04 0.20 -0.51 4.01 3.48 1al6A1 GLY 68 HA3 -0.35 0.20 0.48 -0.51 4.01 3.82 1al6A1 PHE 69 H 0.11 0.64 -0.51 -0.55 8.34 8.03 1al6A1 PHE 69 HA 0.02 0.23 1.13 -0.75 4.62 5.25 1al6A1 PHE 69 HB2 0.13 0.04 0.02 -0.04 3.15 3.30 1al6A1 PHE 69 HB3 0.07 -0.08 -0.06 -0.04 3.06 2.95 1al6A1 PHE 69 HD2 0.06 0.07 -0.03 -0.04 7.28 7.33 1al6A1 PHE 69 HE2 0.03 0.03 -0.04 -0.04 7.38 7.35 1al6A1 PHE 69 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.27 1al6A1 SER 70 H 0.14 0.15 0.17 -0.55 8.46 8.37 1al6A1 SER 70 HA -0.02 0.29 0.60 -0.75 4.49 4.61 1al6A1 SER 70 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 1al6A1 SER 70 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 1al6A1 ILE 71 H 0.01 0.22 0.20 -0.55 8.25 8.13 1al6A1 ILE 71 HA 0.19 0.08 0.39 -0.75 4.18 4.08 1al6A1 ILE 71 HB 0.03 0.02 0.15 -0.04 1.89 2.05 1al6A1 ILE 71 HG12 0.28 0.04 0.02 -0.04 1.49 1.79 1al6A1 ILE 71 HG13 -0.02 0.06 0.11 -0.04 1.21 1.32 1al6A1 ILE 71 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 1al6A1 ILE 71 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.89 1al6A1 PRO 72 HA 0.03 0.10 0.38 -0.51 4.44 4.44 1al6A1 PRO 72 HB2 0.03 0.05 -0.05 -0.04 2.28 2.27 1al6A1 PRO 72 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1al6A1 PRO 72 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1al6A1 PRO 72 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1al6A1 PRO 72 HD2 0.02 0.01 0.09 -0.04 3.68 3.76 1al6A1 PRO 72 HD3 0.02 0.12 0.12 -0.04 3.65 3.86 1al6A1 GLU 73 H 0.08 0.07 -0.43 -0.55 8.60 7.77 1al6A1 GLU 73 HA 0.05 0.07 0.41 -0.75 4.29 4.07 1al6A1 GLU 73 HB2 0.20 0.06 0.13 -0.04 2.09 2.44 1al6A1 GLU 73 HB3 0.20 0.05 0.01 -0.04 1.99 2.21 1al6A1 GLU 73 HG2 0.12 0.06 0.03 -0.04 2.34 2.51 1al6A1 GLU 73 HG3 0.08 -0.06 0.01 -0.04 2.34 2.33 1al6A1 CYS 74 H 0.11 0.61 -0.09 -0.55 8.50 8.58 1al6A1 CYS 74 HA -0.05 -0.01 0.34 -0.75 4.58 4.11 1al6A1 CYS 74 HB2 0.14 0.10 0.12 -0.04 2.97 3.29 1al6A1 CYS 74 HB3 0.05 -0.05 -0.05 -0.04 2.97 2.88 1al6A1 GLN 75 H 0.05 0.58 -0.14 -0.55 8.47 8.41 1al6A1 GLN 75 HA 0.03 -0.03 0.31 -0.75 4.36 3.92 1al6A1 GLN 75 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1al6A1 GLN 75 HB3 0.02 0.08 0.04 -0.04 2.02 2.12 1al6A1 GLN 75 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 1al6A1 GLN 75 HG3 0.03 0.01 0.10 -0.04 2.39 2.50 1al6A1 GLN 75 HE21 0.06 -0.05 -0.02 -0.04 6.97 6.92 1al6A1 GLN 75 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 1al6A1 LYS 76 H 0.01 0.37 -0.35 -0.55 8.42 7.90 1al6A1 LYS 76 HA -0.00 0.07 0.55 -0.75 4.32 4.18 1al6A1 LYS 76 HB2 0.00 0.00 0.07 -0.04 1.87 1.90 1al6A1 LYS 76 HB3 0.01 0.09 0.20 -0.04 1.79 2.04 1al6A1 LYS 76 HG2 -0.00 -0.05 -0.07 -0.04 1.46 1.30 1al6A1 LYS 76 HG3 -0.01 0.03 -0.15 -0.04 1.46 1.28 1al6A1 LYS 76 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1al6A1 LYS 76 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1al6A1 LYS 76 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1al6A1 LYS 76 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 1al6A1 LEU 77 H -0.05 0.48 0.02 -0.55 8.37 8.27 1al6A1 LEU 77 HA -0.06 0.14 0.70 -0.75 4.35 4.38 1al6A1 LEU 77 HB2 -0.23 -0.04 -0.03 -0.04 1.64 1.30 1al6A1 LEU 77 HB3 -0.18 -0.08 -0.04 -0.04 1.64 1.31 1al6A1 LEU 77 HG -0.08 0.08 -0.02 -0.04 1.64 1.58 1al6A1 LEU 77 HD13 -0.29 -0.04 -0.08 -0.04 0.93 0.48 1al6A1 LEU 77 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.73 1al6A1 LEU 78 H -0.05 0.66 0.06 -0.55 8.37 8.49 1al6A1 LEU 78 HA -0.07 0.09 0.60 -0.75 4.35 4.22 1al6A1 LEU 78 HB2 -0.01 0.07 0.01 -0.04 1.64 1.66 1al6A1 LEU 78 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.48 1al6A1 LEU 78 HG -0.07 0.00 0.04 -0.04 1.64 1.57 1al6A1 LEU 78 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1al6A1 LEU 78 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.65 1al6A1 PRO 79 HA -0.03 0.12 0.43 -0.51 4.44 4.44 1al6A1 PRO 79 HB2 -0.04 -0.11 -0.02 -0.04 2.28 2.07 1al6A1 PRO 79 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1al6A1 PRO 79 HG2 -0.10 -0.09 -0.12 -0.04 2.03 1.68 1al6A1 PRO 79 HG3 -0.09 0.05 -0.10 -0.04 2.03 1.85 1al6A1 PRO 79 HD2 -0.06 -0.04 0.21 -0.04 3.68 3.75 1al6A1 PRO 79 HD3 -0.08 0.40 0.22 -0.04 3.65 4.15 1al6A1 LYS 80 H -0.01 0.14 0.13 -0.55 8.42 8.13 1al6A1 LYS 80 HA 0.01 0.13 0.79 -0.75 4.32 4.50 1al6A1 LYS 80 HB2 0.00 0.01 -0.08 -0.04 1.87 1.76 1al6A1 LYS 80 HB3 0.01 -0.13 -0.20 -0.04 1.79 1.43 1al6A1 LYS 80 HG2 0.01 -0.11 -0.83 -0.04 1.46 0.50 1al6A1 LYS 80 HG3 0.01 -0.01 -0.61 -0.04 1.46 0.81 1al6A1 LYS 80 HD2 -0.00 -0.11 -0.09 -0.04 1.69 1.44 1al6A1 LYS 80 HD3 0.00 -0.01 -0.13 -0.04 1.68 1.50 1al6A1 LYS 80 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1al6A1 LYS 80 HE3 0.00 -0.13 -0.14 -0.04 2.99 2.68 1al6A1 ALA 81 H 0.02 0.17 0.09 -0.55 8.40 8.13 1al6A1 ALA 81 HA 0.02 0.06 0.51 -0.75 4.34 4.18 1al6A1 ALA 81 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1al6A1 GLY 82 H 0.02 0.11 0.16 -0.55 8.43 8.17 1al6A1 GLY 82 HA2 0.01 0.07 0.49 -0.51 4.01 4.06 1al6A1 GLY 82 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 1al6A1 GLY 83 H 0.01 0.18 0.23 -0.55 8.43 8.30 1al6A1 GLY 83 HA2 0.01 0.02 0.36 -0.51 4.01 3.88 1al6A1 GLY 83 HA3 0.01 0.08 0.58 -0.51 4.01 4.17 1al6A1 GLY 84 H 0.01 0.55 -0.56 -0.55 8.43 7.87 1al6A1 GLY 84 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1al6A1 GLY 84 HA3 0.01 -0.12 0.24 -0.51 4.01 3.62 1al6A1 GLU 85 H 0.02 -0.11 0.21 -0.55 8.60 8.18 1al6A1 GLU 85 HA 0.02 0.25 0.86 -0.75 4.29 4.66 1al6A1 GLU 85 HB2 0.04 -0.08 0.05 -0.04 2.09 2.06 1al6A1 GLU 85 HB3 0.05 0.02 -0.11 -0.04 1.99 1.90 1al6A1 GLU 85 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1al6A1 GLU 85 HG3 0.02 0.03 -0.11 -0.04 2.34 2.24 1al6A1 GLU 86 H 0.03 -0.16 0.17 -0.55 8.60 8.10 1al6A1 GLU 86 HA 0.05 0.29 0.88 -0.75 4.29 4.75 1al6A1 GLU 86 HB2 0.03 -0.09 0.06 -0.04 2.09 2.04 1al6A1 GLU 86 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 1al6A1 GLU 86 HG2 0.10 -0.17 -0.01 -0.04 2.34 2.23 1al6A1 GLU 86 HG3 0.13 0.10 -0.06 -0.04 2.34 2.46 1al6A1 PRO 87 HA 0.02 0.21 0.23 -0.51 4.44 4.39 1al6A1 PRO 87 HB2 0.03 -0.04 -0.21 -0.04 2.28 2.01 1al6A1 PRO 87 HB3 0.01 0.21 -0.07 -0.04 2.02 2.13 1al6A1 PRO 87 HG2 0.04 -0.04 -0.04 -0.04 2.03 1.95 1al6A1 PRO 87 HG3 0.03 0.04 -0.07 -0.04 2.03 1.99 1al6A1 PRO 87 HD2 0.04 -0.01 0.12 -0.04 3.68 3.79 1al6A1 PRO 87 HD3 0.04 0.26 0.22 -0.04 3.65 4.13 1al6A1 LEU 88 H 0.03 0.60 0.21 -0.55 8.37 8.67 1al6A1 LEU 88 HA 0.09 0.12 0.64 -0.75 4.35 4.45 1al6A1 LEU 88 HB2 0.03 0.09 0.15 -0.04 1.64 1.87 1al6A1 LEU 88 HB3 0.08 -0.21 0.08 -0.04 1.64 1.54 1al6A1 LEU 88 HG 0.03 0.10 -0.04 -0.04 1.64 1.69 1al6A1 LEU 88 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1al6A1 LEU 88 HD23 0.08 -0.02 0.00 -0.04 0.89 0.90 1al6A1 PRO 89 HA 0.13 0.13 0.39 -0.51 4.44 4.58 1al6A1 PRO 89 HB2 0.29 0.04 -0.11 -0.04 2.28 2.46 1al6A1 PRO 89 HB3 0.27 0.15 -0.12 -0.04 2.02 2.28 1al6A1 PRO 89 HG2 0.66 -0.09 0.06 -0.04 2.03 2.62 1al6A1 PRO 89 HG3 0.38 0.11 0.06 -0.04 2.03 2.54 1al6A1 PRO 89 HD2 0.23 -0.08 0.28 -0.04 3.68 4.06 1al6A1 PRO 89 HD3 0.16 0.40 0.32 -0.04 3.65 4.49 1al6A1 GLU 90 H 0.13 0.06 -0.29 -0.55 8.60 7.95 1al6A1 GLU 90 HA -0.13 0.11 0.39 -0.75 4.29 3.90 1al6A1 GLU 90 HB2 -0.05 -0.03 0.02 -0.04 2.09 1.99 1al6A1 GLU 90 HB3 -0.22 0.06 -0.06 -0.04 1.99 1.73 1al6A1 GLU 90 HG2 -0.36 0.05 -0.04 -0.04 2.34 1.95 1al6A1 GLU 90 HG3 -0.66 0.08 -0.02 -0.04 2.34 1.70 1al6A1 GLY 91 H 0.05 0.25 -0.25 -0.55 8.43 7.93 1al6A1 GLY 91 HA2 0.08 0.01 0.48 -0.51 4.01 4.07 1al6A1 GLY 91 HA3 0.02 0.15 0.30 -0.51 4.01 3.96 1al6A1 LEU 92 H 0.09 0.26 -0.21 -0.55 8.37 7.97 1al6A1 LEU 92 HA 0.02 0.06 0.42 -0.75 4.35 4.10 1al6A1 LEU 92 HB2 -0.02 0.00 0.06 -0.04 1.64 1.63 1al6A1 LEU 92 HB3 0.06 0.14 0.15 -0.04 1.64 1.96 1al6A1 LEU 92 HG -0.12 -0.05 -0.23 -0.04 1.64 1.21 1al6A1 LEU 92 HD13 -0.50 -0.01 -0.02 -0.04 0.93 0.36 1al6A1 LEU 92 HD23 -0.21 -0.02 0.05 -0.04 0.89 0.67 1al6A1 PHE 93 H 0.29 0.46 -0.26 -0.55 8.34 8.28 1al6A1 PHE 93 HA 0.09 0.03 0.34 -0.75 4.62 4.33 1al6A1 PHE 93 HB2 0.24 0.02 0.11 -0.04 3.15 3.48 1al6A1 PHE 93 HB3 0.15 0.16 0.20 -0.04 3.06 3.52 1al6A1 PHE 93 HD2 0.12 0.01 -0.02 -0.04 7.28 7.35 1al6A1 PHE 93 HE2 0.10 -0.01 -0.05 -0.04 7.38 7.38 1al6A1 PHE 93 HZ 0.05 -0.00 -0.09 -0.04 7.32 7.24 1al6A1 TRP 94 H 0.41 0.42 -0.14 -0.55 7.97 8.11 1al6A1 TRP 94 HA -0.03 -0.04 0.37 -0.75 4.62 4.16 1al6A1 TRP 94 HB2 0.06 -0.03 0.14 -0.04 3.23 3.36 1al6A1 TRP 94 HB3 0.02 0.18 0.20 -0.04 3.23 3.58 1al6A1 TRP 94 HD1 -0.00 0.45 -0.30 -0.04 7.22 7.33 1al6A1 TRP 94 HE1 -0.01 0.04 -0.16 -0.04 10.20 10.02 1al6A1 TRP 94 HE3 0.16 0.04 -0.01 -0.04 7.59 7.73 1al6A1 TRP 94 HZ2 -0.07 0.05 -0.03 -0.04 7.44 7.35 1al6A1 TRP 94 HZ3 -0.02 -0.04 -0.01 -0.04 7.13 7.01 1al6A1 TRP 94 HH2 -0.24 -0.07 -0.07 -0.04 7.19 6.77 1al6A1 LEU 95 H 0.24 0.53 -0.22 -0.55 8.37 8.37 1al6A1 LEU 95 HA 0.22 0.17 0.25 -0.75 4.35 4.24 1al6A1 LEU 95 HB2 0.12 -0.02 0.00 -0.04 1.64 1.70 1al6A1 LEU 95 HB3 0.09 0.10 0.15 -0.04 1.64 1.94 1al6A1 LEU 95 HG 0.17 -0.01 -0.44 -0.04 1.64 1.32 1al6A1 LEU 95 HD13 0.27 -0.03 -0.33 -0.04 0.93 0.80 1al6A1 LEU 95 HD23 0.15 0.01 -0.10 -0.04 0.89 0.91 1al6A1 LEU 96 H -0.01 0.54 -0.18 -0.55 8.37 8.18 1al6A1 LEU 96 HA 0.03 0.04 0.28 -0.75 4.35 3.96 1al6A1 LEU 96 HB2 -0.10 0.07 0.08 -0.04 1.64 1.65 1al6A1 LEU 96 HB3 0.01 -0.12 -0.03 -0.04 1.64 1.46 1al6A1 LEU 96 HG -0.01 0.31 -0.02 -0.04 1.64 1.88 1al6A1 LEU 96 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.71 1al6A1 LEU 96 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.83 1al6A1 VAL 97 H -0.26 0.52 -0.13 -0.55 8.24 7.83 1al6A1 VAL 97 HA 0.09 0.05 0.58 -0.75 4.13 4.09 1al6A1 VAL 97 HB -0.52 0.10 0.16 -0.04 2.12 1.82 1al6A1 VAL 97 HG13 -0.23 -0.03 -0.19 -0.04 0.97 0.49 1al6A1 VAL 97 HG23 -0.61 -0.02 0.05 -0.04 0.95 0.33 1al6A1 THR 98 H -0.23 0.65 0.04 -0.55 8.28 8.19 1al6A1 THR 98 HA 0.00 0.16 0.84 -0.75 4.39 4.64 1al6A1 THR 98 HB -0.08 -0.04 0.04 -0.04 4.32 4.20 1al6A1 THR 98 HG23 -0.83 -0.02 -0.02 -0.04 1.22 0.31 1al6A1 GLY 99 H -0.00 0.62 -0.01 -0.55 8.43 8.49 1al6A1 GLY 99 HA2 0.04 0.07 0.36 -0.51 4.01 3.96 1al6A1 GLY 99 HA3 -0.02 0.07 0.57 -0.51 4.01 4.12 1al6A1 GLN 100 H 0.13 0.02 -0.36 -0.55 8.47 7.71 1al6A1 GLN 100 HA 0.17 0.25 1.01 -0.75 4.36 5.04 1al6A1 GLN 100 HB2 0.32 -0.09 -0.15 -0.04 2.15 2.19 1al6A1 GLN 100 HB3 0.18 0.05 -0.11 -0.04 2.02 2.09 1al6A1 GLN 100 HG2 0.09 0.01 -0.09 -0.04 2.40 2.37 1al6A1 GLN 100 HG3 0.09 0.13 -0.30 -0.04 2.39 2.27 1al6A1 GLN 100 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.91 1al6A1 GLN 100 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 1al6A1 ILE 101 H 0.10 0.14 0.10 -0.55 8.25 8.04 1al6A1 ILE 101 HA 0.03 0.09 0.47 -0.75 4.18 4.01 1al6A1 ILE 101 HB -0.05 -0.05 0.09 -0.04 1.89 1.84 1al6A1 ILE 101 HG12 -0.25 -0.00 -0.07 -0.04 1.49 1.13 1al6A1 ILE 101 HG13 -0.17 -0.01 0.02 -0.04 1.21 1.02 1al6A1 ILE 101 HG23 -0.12 0.04 -0.11 -0.04 0.93 0.70 1al6A1 ILE 101 HD13 -0.55 0.00 -0.10 -0.04 0.88 0.19 1al6A1 PRO 102 HA -0.46 0.10 0.51 -0.51 4.44 4.08 1al6A1 PRO 102 HB2 -0.62 0.02 -0.00 -0.04 2.28 1.63 1al6A1 PRO 102 HB3 -1.61 -0.01 0.07 -0.04 2.02 0.43 1al6A1 PRO 102 HG2 -0.14 -0.03 0.07 -0.04 2.03 1.90 1al6A1 PRO 102 HG3 0.03 0.04 0.19 -0.04 2.03 2.24 1al6A1 PRO 102 HD2 -0.06 0.10 0.19 -0.04 3.68 3.87 1al6A1 PRO 102 HD3 0.11 0.22 0.27 -0.04 3.65 4.21 1al6A1 THR 103 H -0.43 0.02 0.19 -0.55 8.28 7.52 1al6A1 THR 103 HA -0.15 0.32 0.70 -0.75 4.39 4.51 1al6A1 THR 103 HB -0.12 0.06 0.20 -0.04 4.32 4.41 1al6A1 THR 103 HG23 -0.13 0.06 0.05 -0.04 1.22 1.16 1al6A1 PRO 104 HA -0.10 0.11 0.46 -0.51 4.44 4.40 1al6A1 PRO 104 HB2 -0.06 0.03 0.02 -0.04 2.28 2.23 1al6A1 PRO 104 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 1al6A1 PRO 104 HG2 -0.05 0.07 0.11 -0.04 2.03 2.12 1al6A1 PRO 104 HG3 -0.06 0.13 0.10 -0.04 2.03 2.16 1al6A1 PRO 104 HD2 -0.09 0.11 0.28 -0.04 3.68 3.93 1al6A1 PRO 104 HD3 -0.09 0.33 0.20 -0.04 3.65 4.04 1al6A1 GLU 105 H -0.11 0.16 -0.17 -0.55 8.60 7.93 1al6A1 GLU 105 HA -0.05 0.14 0.43 -0.75 4.29 4.05 1al6A1 GLU 105 HB2 -0.11 -0.04 0.05 -0.04 2.09 1.96 1al6A1 GLU 105 HB3 -0.07 0.06 -0.05 -0.04 1.99 1.88 1al6A1 GLU 105 HG2 -0.05 0.07 0.01 -0.04 2.34 2.33 1al6A1 GLU 105 HG3 -0.04 0.04 0.02 -0.04 2.34 2.32 1al6A1 GLN 106 H -0.27 0.06 -0.31 -0.55 8.47 7.41 1al6A1 GLN 106 HA -0.27 0.08 0.46 -0.75 4.36 3.87 1al6A1 GLN 106 HB2 -0.77 0.01 0.18 -0.04 2.15 1.54 1al6A1 GLN 106 HB3 -1.71 0.04 0.03 -0.04 2.02 0.34 1al6A1 GLN 106 HG2 -0.58 0.01 0.03 -0.04 2.40 1.82 1al6A1 GLN 106 HG3 -0.37 -0.04 0.01 -0.04 2.39 1.96 1al6A1 GLN 106 HE21 -0.01 0.10 -0.00 -0.04 6.97 7.01 1al6A1 GLN 106 HE22 -0.09 0.00 -0.00 -0.04 7.69 7.56 1al6A1 VAL 107 H -0.23 0.53 -0.22 -0.55 8.24 7.77 1al6A1 VAL 107 HA -0.10 0.00 0.33 -0.75 4.13 3.61 1al6A1 VAL 107 HB -0.10 0.11 0.16 -0.04 2.12 2.25 1al6A1 VAL 107 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 1al6A1 VAL 107 HG23 -0.13 0.05 -0.04 -0.04 0.95 0.79 1al6A1 SER 108 H -0.05 0.68 -0.13 -0.55 8.46 8.41 1al6A1 SER 108 HA -0.04 -0.02 0.44 -0.75 4.49 4.11 1al6A1 SER 108 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 1al6A1 SER 108 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.94 1al6A1 TRP 109 H 0.15 0.36 -0.50 -0.55 7.97 7.43 1al6A1 TRP 109 HA -0.06 0.07 0.53 -0.75 4.62 4.41 1al6A1 TRP 109 HB2 -0.05 0.03 0.13 -0.04 3.23 3.30 1al6A1 TRP 109 HB3 -0.05 0.15 0.18 -0.04 3.23 3.47 1al6A1 TRP 109 HD1 0.00 0.02 0.07 -0.04 7.22 7.27 1al6A1 TRP 109 HE1 0.04 0.05 0.06 -0.04 10.20 10.30 1al6A1 TRP 109 HE3 0.17 0.11 -0.14 -0.04 7.59 7.69 1al6A1 TRP 109 HZ2 0.11 0.06 0.04 -0.04 7.44 7.61 1al6A1 TRP 109 HZ3 0.23 0.04 -0.01 -0.04 7.13 7.35 1al6A1 TRP 109 HH2 0.25 -0.01 0.03 -0.04 7.19 7.42 1al6A1 VAL 110 H 0.10 0.43 -0.09 -0.55 8.24 8.13 1al6A1 VAL 110 HA -0.70 0.02 0.47 -0.75 4.13 3.17 1al6A1 VAL 110 HB -0.34 0.05 0.14 -0.04 2.12 1.93 1al6A1 VAL 110 HG13 -1.62 -0.01 -0.05 -0.04 0.97 -0.74 1al6A1 VAL 110 HG23 0.44 0.05 0.04 -0.04 0.95 1.44 1al6A1 SER 111 H -0.26 0.50 -0.16 -0.55 8.46 7.99 1al6A1 SER 111 HA -0.22 -0.08 0.40 -0.75 4.49 3.84 1al6A1 SER 111 HB2 -0.07 0.18 0.05 -0.04 3.95 4.07 1al6A1 SER 111 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 1al6A1 LYS 112 H -0.23 0.47 -0.20 -0.55 8.42 7.91 1al6A1 LYS 112 HA -0.09 0.14 0.51 -0.75 4.32 4.13 1al6A1 LYS 112 HB2 -0.19 0.07 0.23 -0.04 1.87 1.94 1al6A1 LYS 112 HB3 -0.16 -0.04 -0.00 -0.04 1.79 1.54 1al6A1 LYS 112 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 1al6A1 LYS 112 HG3 -0.05 0.10 0.08 -0.04 1.46 1.55 1al6A1 LYS 112 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1al6A1 LYS 112 HD3 -0.01 0.00 0.02 -0.04 1.68 1.64 1al6A1 LYS 112 HE2 -0.05 0.03 0.08 -0.04 2.99 3.00 1al6A1 LYS 112 HE3 0.04 -0.03 0.01 -0.04 2.99 2.98 1al6A1 GLU 113 H -0.66 0.66 -0.06 -0.55 8.60 8.00 1al6A1 GLU 113 HA -0.34 0.01 0.43 -0.75 4.29 3.64 1al6A1 GLU 113 HB2 -1.55 0.14 0.18 -0.04 2.09 0.83 1al6A1 GLU 113 HB3 -0.79 0.04 0.12 -0.04 1.99 1.32 1al6A1 GLU 113 HG2 -0.64 -0.09 0.01 -0.04 2.34 1.58 1al6A1 GLU 113 HG3 -0.22 0.00 -0.06 -0.04 2.34 2.02 1al6A1 TRP 114 H -0.35 0.66 -0.07 -0.55 7.97 7.67 1al6A1 TRP 114 HA -0.18 0.05 0.49 -0.75 4.62 4.23 1al6A1 TRP 114 HB2 -0.15 -0.01 0.09 -0.04 3.23 3.12 1al6A1 TRP 114 HB3 -0.07 0.00 0.02 -0.04 3.23 3.14 1al6A1 TRP 114 HD1 -0.32 0.02 -0.11 -0.04 7.22 6.76 1al6A1 TRP 114 HE1 -0.55 -0.05 0.00 -0.04 10.20 9.57 1al6A1 TRP 114 HE3 -1.14 -0.06 -0.04 -0.04 7.59 6.31 1al6A1 TRP 114 HZ2 -1.95 0.01 -0.03 -0.04 7.44 5.43 1al6A1 TRP 114 HZ3 -1.09 -0.13 -0.11 -0.04 7.13 5.76 1al6A1 TRP 114 HH2 -0.71 0.01 -0.05 -0.04 7.19 6.40 1al6A1 ALA 115 H 0.04 0.46 -0.26 -0.55 8.40 8.10 1al6A1 ALA 115 HA 0.11 -0.00 0.43 -0.75 4.34 4.13 1al6A1 ALA 115 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1al6A1 LYS 116 H -0.03 0.69 -0.05 -0.55 8.42 8.49 1al6A1 LYS 116 HA 0.00 -0.02 0.31 -0.75 4.32 3.85 1al6A1 LYS 116 HB2 -0.02 0.03 -0.08 -0.04 1.87 1.75 1al6A1 LYS 116 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 1al6A1 LYS 116 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.36 1al6A1 LYS 116 HG3 -0.12 0.12 0.06 -0.04 1.46 1.48 1al6A1 LYS 116 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.60 1al6A1 LYS 116 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1al6A1 LYS 116 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.84 1al6A1 LYS 116 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 1al6A1 ARG 117 H 0.03 0.43 -0.23 -0.55 8.46 8.14 1al6A1 ARG 117 HA 0.02 0.10 0.70 -0.75 4.34 4.40 1al6A1 ARG 117 HB2 0.03 0.08 0.06 -0.04 1.90 2.02 1al6A1 ARG 117 HB3 0.01 -0.10 0.11 -0.04 1.80 1.78 1al6A1 ARG 117 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.57 1al6A1 ARG 117 HG3 -0.00 0.09 0.01 -0.04 1.67 1.73 1al6A1 ARG 117 HD2 0.05 0.05 -0.19 -0.04 3.22 3.09 1al6A1 ARG 117 HD3 -0.00 -0.08 -0.24 -0.04 3.22 2.86 1al6A1 ALA 118 H 0.04 0.35 -0.43 -0.55 8.40 7.81 1al6A1 ALA 118 HA 0.02 -0.03 0.30 -0.75 4.34 3.87 1al6A1 ALA 118 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1al6A1 ALA 119 H 0.02 0.27 0.21 -0.55 8.40 8.35 1al6A1 ALA 119 HA 0.01 0.02 0.45 -0.75 4.34 4.06 1al6A1 ALA 119 HB3 0.02 0.04 -0.06 -0.04 1.41 1.36 1al6A1 LEU 120 H 0.00 0.18 0.13 -0.55 8.37 8.14 1al6A1 LEU 120 HA -0.01 0.26 1.07 -0.75 4.35 4.92 1al6A1 LEU 120 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 1al6A1 LEU 120 HB3 -0.04 0.04 -0.06 -0.04 1.64 1.54 1al6A1 LEU 120 HG -0.00 -0.04 -0.17 -0.04 1.64 1.39 1al6A1 LEU 120 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.70 1al6A1 LEU 120 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.82 1al6A1 PRO 121 HA 0.01 0.15 0.55 -0.51 4.44 4.65 1al6A1 PRO 121 HB2 0.14 -0.13 0.04 -0.04 2.28 2.29 1al6A1 PRO 121 HB3 0.08 0.12 0.11 -0.04 2.02 2.28 1al6A1 PRO 121 HG2 -0.28 -0.04 0.10 -0.04 2.03 1.77 1al6A1 PRO 121 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1al6A1 PRO 121 HD2 -0.07 0.09 0.27 -0.04 3.68 3.93 1al6A1 PRO 121 HD3 -0.02 0.30 0.18 -0.04 3.65 4.07 1al6A1 SER 122 H 0.04 0.21 0.19 -0.55 8.46 8.35 1al6A1 SER 122 HA -0.02 0.12 0.35 -0.75 4.49 4.18 1al6A1 SER 122 HB2 0.01 0.04 -0.03 -0.04 3.95 3.94 1al6A1 SER 122 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1al6A1 HIS 123 H 0.19 0.11 -0.13 -0.55 8.41 8.03 1al6A1 HIS 123 HA -0.04 0.11 0.44 -0.75 4.63 4.39 1al6A1 HIS 123 HB2 -0.03 0.05 0.05 -0.04 3.26 3.29 1al6A1 HIS 123 HB3 -0.03 0.01 0.08 -0.04 3.20 3.22 1al6A1 HIS 123 HD2 -0.03 -0.00 -0.10 -0.04 6.97 6.79 1al6A1 HIS 123 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.67 1al6A1 VAL 124 H -0.47 0.19 -0.41 -0.55 8.24 7.01 1al6A1 VAL 124 HA -0.23 0.10 0.54 -0.75 4.13 3.78 1al6A1 VAL 124 HB -0.25 0.11 0.09 -0.04 2.12 2.04 1al6A1 VAL 124 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.77 1al6A1 VAL 124 HG23 -0.53 -0.01 -0.11 -0.04 0.95 0.26 1al6A1 VAL 125 H -0.10 0.34 -0.10 -0.55 8.24 7.83 1al6A1 VAL 125 HA -0.05 0.04 0.35 -0.75 4.13 3.71 1al6A1 VAL 125 HB -0.04 0.02 0.11 -0.04 2.12 2.17 1al6A1 VAL 125 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1al6A1 VAL 125 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1al6A1 THR 126 H -0.06 0.64 -0.23 -0.55 8.28 8.08 1al6A1 THR 126 HA -0.06 0.04 0.39 -0.75 4.39 4.00 1al6A1 THR 126 HB -0.03 0.08 0.13 -0.04 4.32 4.46 1al6A1 THR 126 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.98 1al6A1 MET 127 H -0.14 0.43 -0.22 -0.55 8.47 7.99 1al6A1 MET 127 HA -0.29 0.01 0.38 -0.75 4.52 3.86 1al6A1 MET 127 HB2 -0.15 0.07 0.13 -0.04 2.15 2.16 1al6A1 MET 127 HB3 -0.23 0.07 0.12 -0.04 2.03 1.95 1al6A1 MET 127 HG2 -0.98 0.00 -0.19 -0.04 2.63 1.42 1al6A1 MET 127 HG3 -0.29 -0.03 -0.01 -0.04 2.56 2.19 1al6A1 MET 127 HE3 -0.06 0.03 -0.01 -0.04 2.10 2.01 1al6A1 LEU 128 H -0.19 0.48 -0.20 -0.55 8.37 7.91 1al6A1 LEU 128 HA -0.19 0.00 0.40 -0.75 4.35 3.81 1al6A1 LEU 128 HB2 -0.04 0.09 0.15 -0.04 1.64 1.80 1al6A1 LEU 128 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 1al6A1 LEU 128 HG -0.03 0.03 0.03 -0.04 1.64 1.63 1al6A1 LEU 128 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1al6A1 LEU 128 HD23 0.26 -0.01 -0.06 -0.04 0.89 1.04 1al6A1 ASP 129 H -0.09 0.55 -0.13 -0.55 8.40 8.19 1al6A1 ASP 129 HA -0.02 0.03 0.36 -0.75 4.63 4.26 1al6A1 ASP 129 HB2 -0.05 0.07 0.12 -0.04 2.71 2.80 1al6A1 ASP 129 HB3 -0.03 -0.06 0.07 -0.04 2.70 2.64 1al6A1 ASN 130 H -0.17 0.29 -0.55 -0.55 8.53 7.56 1al6A1 ASN 130 HA -0.02 0.20 1.02 -0.75 4.76 5.21 1al6A1 ASN 130 HB2 -0.12 0.02 0.06 -0.04 2.88 2.79 1al6A1 ASN 130 HB3 -0.03 -0.11 0.11 -0.04 2.79 2.72 1al6A1 ASN 130 HD21 -0.04 -0.11 -0.05 -0.04 7.03 6.78 1al6A1 ASN 130 HD22 -0.07 -0.01 -0.11 -0.04 7.74 7.50 1al6A1 PHE 131 H -0.02 0.37 -0.20 -0.55 8.34 7.93 1al6A1 PHE 131 HA 0.00 -0.04 0.44 -0.75 4.62 4.27 1al6A1 PHE 131 HB2 -0.01 0.24 0.15 -0.04 3.15 3.49 1al6A1 PHE 131 HB3 -0.00 0.02 -0.05 -0.04 3.06 2.99 1al6A1 PHE 131 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 1al6A1 PHE 131 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 1al6A1 PHE 131 HZ 0.02 -0.09 -0.08 -0.04 7.32 7.13 1al6A1 PRO 132 HA 0.05 0.16 0.52 -0.51 4.44 4.65 1al6A1 PRO 132 HB2 0.02 -0.20 0.00 -0.04 2.28 2.06 1al6A1 PRO 132 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1al6A1 PRO 132 HG2 0.02 -0.04 0.03 -0.04 2.03 1.99 1al6A1 PRO 132 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1al6A1 PRO 132 HD2 0.06 0.04 0.19 -0.04 3.68 3.92 1al6A1 PRO 132 HD3 0.25 0.17 0.25 -0.04 3.65 4.28 1al6A1 THR 133 H 0.00 0.15 0.17 -0.55 8.28 8.05 1al6A1 THR 133 HA -0.04 0.21 0.42 -0.75 4.39 4.22 1al6A1 THR 133 HB -0.06 0.03 0.15 -0.04 4.32 4.40 1al6A1 THR 133 HG23 -0.04 0.03 0.08 -0.04 1.22 1.25 1al6A1 ASN 134 H -0.00 0.03 -0.36 -0.55 8.53 7.64 1al6A1 ASN 134 HA -0.00 0.20 0.72 -0.75 4.76 4.93 1al6A1 ASN 134 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1al6A1 ASN 134 HB3 0.00 -0.01 0.01 -0.04 2.79 2.76 1al6A1 ASN 134 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1al6A1 ASN 134 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1al6A1 LEU 135 H -0.04 0.45 -0.52 -0.55 8.37 7.72 1al6A1 LEU 135 HA -0.04 0.04 0.73 -0.75 4.35 4.32 1al6A1 LEU 135 HB2 -0.10 -0.05 0.03 -0.04 1.64 1.48 1al6A1 LEU 135 HB3 -0.19 0.21 0.10 -0.04 1.64 1.72 1al6A1 LEU 135 HG -0.27 0.01 -0.23 -0.04 1.64 1.11 1al6A1 LEU 135 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.77 1al6A1 LEU 135 HD23 -0.76 0.01 -0.07 -0.04 0.89 0.03 1al6A1 HIS 136 H 0.08 0.12 0.10 -0.55 8.41 8.16 1al6A1 HIS 136 HA -0.00 0.17 0.32 -0.75 4.63 4.36 1al6A1 HIS 136 HB2 -0.02 0.11 0.14 -0.04 3.26 3.46 1al6A1 HIS 136 HB3 -0.04 -0.14 0.09 -0.04 3.20 3.07 1al6A1 HIS 136 HD2 0.01 0.05 0.06 -0.04 6.97 7.05 1al6A1 HIS 136 HE1 0.02 -0.05 0.09 -0.04 7.75 7.77 1al6A1 PRO 137 HA 0.01 0.16 0.36 -0.51 4.44 4.47 1al6A1 PRO 137 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 1al6A1 PRO 137 HB3 0.18 0.06 0.08 -0.04 2.02 2.29 1al6A1 PRO 137 HG2 -0.02 0.04 -0.22 -0.04 2.03 1.78 1al6A1 PRO 137 HG3 0.05 0.13 -0.00 -0.04 2.03 2.17 1al6A1 PRO 137 HD2 -1.39 0.10 0.21 -0.04 3.68 2.56 1al6A1 PRO 137 HD3 -0.30 0.24 0.15 -0.04 3.65 3.69 1al6A1 MET 138 H 0.65 0.17 -0.17 -0.55 8.47 8.57 1al6A1 MET 138 HA 0.05 0.06 0.37 -0.75 4.52 4.24 1al6A1 MET 138 HB2 0.06 0.02 0.02 -0.04 2.15 2.20 1al6A1 MET 138 HB3 -0.01 0.07 -0.08 -0.04 2.03 1.97 1al6A1 MET 138 HG2 0.18 -0.02 -0.04 -0.04 2.63 2.71 1al6A1 MET 138 HG3 0.02 0.04 -0.08 -0.04 2.56 2.50 1al6A1 MET 138 HE3 -0.09 -0.00 -0.10 -0.04 2.10 1.87 1al6A1 SER 139 H 0.11 0.16 -0.35 -0.55 8.46 7.84 1al6A1 SER 139 HA -0.03 0.05 0.45 -0.75 4.49 4.20 1al6A1 SER 139 HB2 -0.07 0.15 -0.00 -0.04 3.95 3.99 1al6A1 SER 139 HB3 -0.09 0.01 -0.03 -0.04 3.93 3.78 1al6A1 GLN 140 H -0.09 0.59 -0.19 -0.55 8.47 8.24 1al6A1 GLN 140 HA -0.43 0.03 0.40 -0.75 4.36 3.61 1al6A1 GLN 140 HB2 0.00 0.07 0.07 -0.04 2.15 2.26 1al6A1 GLN 140 HB3 0.09 -0.01 -0.02 -0.04 2.02 2.04 1al6A1 GLN 140 HG2 -0.76 -0.09 -0.08 -0.04 2.40 1.44 1al6A1 GLN 140 HG3 -0.19 0.21 -0.27 -0.04 2.39 2.10 1al6A1 GLN 140 HE21 -0.02 0.00 -0.10 -0.04 6.97 6.81 1al6A1 GLN 140 HE22 -0.10 0.39 -0.01 -0.04 7.69 7.93 1al6A1 LEU 141 H 0.03 0.48 -0.29 -0.55 8.37 8.04 1al6A1 LEU 141 HA 0.10 0.04 0.34 -0.75 4.35 4.07 1al6A1 LEU 141 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 1al6A1 LEU 141 HB3 0.03 0.04 0.16 -0.04 1.64 1.83 1al6A1 LEU 141 HG 0.08 -0.02 -0.27 -0.04 1.64 1.39 1al6A1 LEU 141 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.92 1al6A1 LEU 141 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.82 1al6A1 SER 142 H 0.01 0.62 -0.08 -0.55 8.46 8.47 1al6A1 SER 142 HA 0.02 -0.04 0.31 -0.75 4.49 4.02 1al6A1 SER 142 HB2 -0.04 0.02 0.06 -0.04 3.95 3.94 1al6A1 SER 142 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 1al6A1 ALA 143 H 0.05 0.61 -0.21 -0.55 8.40 8.30 1al6A1 ALA 143 HA 0.09 -0.02 0.39 -0.75 4.34 4.04 1al6A1 ALA 143 HB3 0.21 0.02 0.05 -0.04 1.41 1.65 1al6A1 ALA 144 H 0.18 0.64 -0.20 -0.55 8.40 8.46 1al6A1 ALA 144 HA 0.09 -0.01 0.43 -0.75 4.34 4.09 1al6A1 ALA 144 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 1al6A1 ILE 145 H 0.12 0.59 -0.10 -0.55 8.25 8.31 1al6A1 ILE 145 HA 0.19 0.01 0.39 -0.75 4.18 4.02 1al6A1 ILE 145 HB 0.15 0.08 0.10 -0.04 1.89 2.19 1al6A1 ILE 145 HG12 0.25 -0.04 -0.03 -0.04 1.49 1.62 1al6A1 ILE 145 HG13 0.17 0.04 -0.00 -0.04 1.21 1.38 1al6A1 ILE 145 HG23 0.33 -0.03 -0.15 -0.04 0.93 1.04 1al6A1 ILE 145 HD13 0.31 -0.01 -0.18 -0.04 0.88 0.95 1al6A1 THR 146 H 0.11 0.66 -0.12 -0.55 8.28 8.38 1al6A1 THR 146 HA 0.11 -0.07 0.41 -0.75 4.39 4.10 1al6A1 THR 146 HB 0.08 0.16 0.15 -0.04 4.32 4.67 1al6A1 THR 146 HG23 0.06 -0.03 -0.12 -0.04 1.22 1.09 1al6A1 ALA 147 H 0.08 0.71 -0.14 -0.55 8.40 8.51 1al6A1 ALA 147 HA 0.09 -0.02 0.35 -0.75 4.34 4.01 1al6A1 ALA 147 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 1al6A1 LEU 148 H 0.04 0.41 -0.50 -0.55 8.37 7.78 1al6A1 LEU 148 HA -0.06 0.03 0.56 -0.75 4.35 4.13 1al6A1 LEU 148 HB2 0.09 0.21 0.11 -0.04 1.64 2.01 1al6A1 LEU 148 HB3 -0.33 -0.11 0.04 -0.04 1.64 1.20 1al6A1 LEU 148 HG -0.00 0.18 0.01 -0.04 1.64 1.78 1al6A1 LEU 148 HD13 0.17 -0.02 -0.04 -0.04 0.93 0.99 1al6A1 LEU 148 HD23 -0.06 -0.02 0.07 -0.04 0.89 0.84 1al6A1 ASN 149 H -0.04 0.63 -0.30 -0.55 8.53 8.27 1al6A1 ASN 149 HA -0.42 -0.05 0.50 -0.75 4.76 4.03 1al6A1 ASN 149 HB2 0.07 -0.25 0.18 -0.04 2.88 2.84 1al6A1 ASN 149 HB3 0.05 0.25 0.18 -0.04 2.79 3.23 1al6A1 ASN 149 HD21 0.02 0.07 -0.01 -0.04 7.03 7.08 1al6A1 ASN 149 HD22 0.06 -0.17 0.09 -0.04 7.74 7.68 1al6A1 SER 150 H -0.03 0.29 -0.61 -0.55 8.46 7.57 1al6A1 SER 150 HA -0.05 0.05 0.34 -0.75 4.49 4.08 1al6A1 SER 150 HB2 -0.10 -0.02 0.08 -0.04 3.95 3.88 1al6A1 SER 150 HB3 -0.08 0.02 0.08 -0.04 3.93 3.91 1al6A1 GLU 151 H -0.19 0.62 -0.32 -0.55 8.60 8.17 1al6A1 GLU 151 HA -0.03 0.18 0.76 -0.75 4.29 4.44 1al6A1 GLU 151 HB2 -0.21 0.01 -0.02 -0.04 2.09 1.83 1al6A1 GLU 151 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.03 1al6A1 GLU 151 HG2 -0.07 0.09 0.11 -0.04 2.34 2.43 1al6A1 GLU 151 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1al6A1 SER 152 H -0.11 0.55 -0.29 -0.55 8.46 8.07 1al6A1 SER 152 HA 0.15 0.00 0.45 -0.75 4.49 4.35 1al6A1 SER 152 HB2 0.15 -0.01 0.21 -0.04 3.95 4.25 1al6A1 SER 152 HB3 0.07 0.20 0.23 -0.04 3.93 4.39 1al6A1 ASN 153 H 0.22 0.11 0.29 -0.55 8.53 8.61 1al6A1 ASN 153 HA 0.10 0.22 0.65 -0.75 4.76 4.97 1al6A1 ASN 153 HB2 0.26 -0.04 0.17 -0.04 2.88 3.23 1al6A1 ASN 153 HB3 0.25 0.03 0.13 -0.04 2.79 3.16 1al6A1 ASN 153 HD21 0.09 0.09 0.06 -0.04 7.03 7.23 1al6A1 ASN 153 HD22 0.10 -0.10 -0.33 -0.04 7.74 7.37 1al6A1 PHE 154 H 0.34 0.05 0.06 -0.55 8.34 8.23 1al6A1 PHE 154 HA 0.07 0.12 0.47 -0.75 4.62 4.52 1al6A1 PHE 154 HB2 0.15 0.02 -0.12 -0.04 3.15 3.15 1al6A1 PHE 154 HB3 0.09 -0.10 0.10 -0.04 3.06 3.11 1al6A1 PHE 154 HD2 0.07 -0.09 -0.12 -0.04 7.28 7.10 1al6A1 PHE 154 HE2 -0.20 0.19 -0.03 -0.04 7.38 7.30 1al6A1 PHE 154 HZ -0.65 0.08 -0.02 -0.04 7.32 6.68 1al6A1 ALA 155 H 0.19 0.00 -0.22 -0.55 8.40 7.82 1al6A1 ALA 155 HA -0.05 0.12 0.37 -0.75 4.34 4.04 1al6A1 ALA 155 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1al6A1 ARG 156 H -0.02 0.23 -0.49 -0.55 8.46 7.63 1al6A1 ARG 156 HA -0.06 0.06 0.39 -0.75 4.34 3.97 1al6A1 ARG 156 HB2 -0.02 0.12 0.10 -0.04 1.90 2.06 1al6A1 ARG 156 HB3 -0.03 0.03 0.17 -0.04 1.80 1.93 1al6A1 ARG 156 HG2 -0.06 -0.02 -0.16 -0.04 1.67 1.38 1al6A1 ARG 156 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 1al6A1 ARG 156 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1al6A1 ARG 156 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1al6A1 ALA 157 H -0.27 0.58 -0.03 -0.55 8.40 8.13 1al6A1 ALA 157 HA -0.34 0.04 0.46 -0.75 4.34 3.75 1al6A1 ALA 157 HB3 -1.04 -0.01 0.10 -0.04 1.41 0.42 1al6A1 TYR 158 H -0.42 0.61 -0.18 -0.55 8.29 7.75 1al6A1 TYR 158 HA -0.29 0.01 0.43 -0.75 4.56 3.95 1al6A1 TYR 158 HB2 -0.86 -0.01 0.10 -0.04 3.06 2.24 1al6A1 TYR 158 HB3 -0.34 0.08 0.13 -0.04 2.98 2.81 1al6A1 TYR 158 HD2 -0.23 -0.01 -0.15 -0.04 7.15 6.72 1al6A1 TYR 158 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1al6A1 ALA 159 H -0.04 0.53 -0.11 -0.55 8.40 8.22 1al6A1 ALA 159 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1al6A1 ALA 159 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1al6A1 GLU 160 H -0.17 0.27 -0.53 -0.55 8.60 7.62 1al6A1 GLU 160 HA -0.10 0.08 0.61 -0.75 4.29 4.14 1al6A1 GLU 160 HB2 -0.15 0.07 0.15 -0.04 2.09 2.13 1al6A1 GLU 160 HB3 -0.12 -0.08 0.05 -0.04 1.99 1.80 1al6A1 GLU 160 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.22 1al6A1 GLU 160 HG3 -0.07 0.03 0.06 -0.04 2.34 2.32 1al6A1 GLY 161 H -0.28 0.46 -0.22 -0.55 8.43 7.84 1al6A1 GLY 161 HA2 -0.26 0.04 0.28 -0.51 4.01 3.56 1al6A1 GLY 161 HA3 -0.14 0.09 0.67 -0.51 4.01 4.11 1al6A1 ILE 162 H -0.23 0.33 0.02 -0.55 8.25 7.82 1al6A1 ILE 162 HA -0.10 -0.02 0.28 -0.75 4.18 3.58 1al6A1 ILE 162 HB -0.29 0.09 0.01 -0.04 1.89 1.65 1al6A1 ILE 162 HG12 -0.09 -0.05 -0.09 -0.04 1.49 1.21 1al6A1 ILE 162 HG13 0.01 0.07 -0.07 -0.04 1.21 1.18 1al6A1 ILE 162 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.54 1al6A1 ILE 162 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.83 1al6A1 ASN 163 H -0.05 0.05 0.17 -0.55 8.53 8.15 1al6A1 ASN 163 HA -0.08 0.14 0.55 -0.75 4.76 4.61 1al6A1 ASN 163 HB2 -0.04 0.08 0.16 -0.04 2.88 3.04 1al6A1 ASN 163 HB3 -0.05 -0.08 0.11 -0.04 2.79 2.73 1al6A1 ASN 163 HD21 -0.03 0.02 0.04 -0.04 7.03 7.02 1al6A1 ASN 163 HD22 -0.03 0.04 0.05 -0.04 7.74 7.77 1al6A1 ARG 164 H -0.18 0.19 0.20 -0.55 8.46 8.12 1al6A1 ARG 164 HA -1.60 0.08 0.22 -0.75 4.34 2.29 1al6A1 ARG 164 HB2 -0.40 0.06 0.05 -0.04 1.90 1.58 1al6A1 ARG 164 HB3 -0.25 0.06 0.14 -0.04 1.80 1.71 1al6A1 ARG 164 HG2 -0.08 0.00 0.13 -0.04 1.67 1.68 1al6A1 ARG 164 HG3 -0.12 -0.12 0.06 -0.04 1.67 1.45 1al6A1 ARG 164 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1al6A1 ARG 164 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.21 1al6A1 THR 165 H -0.13 0.04 -0.29 -0.55 8.28 7.35 1al6A1 THR 165 HA -0.02 0.17 0.43 -0.75 4.39 4.22 1al6A1 THR 165 HB 0.05 0.05 0.14 -0.04 4.32 4.52 1al6A1 THR 165 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 1al6A1 LYS 166 H -0.08 0.59 -0.36 -0.55 8.42 8.02 1al6A1 LYS 166 HA -0.09 0.19 0.83 -0.75 4.32 4.50 1al6A1 LYS 166 HB2 0.10 0.13 0.01 -0.04 1.87 2.07 1al6A1 LYS 166 HB3 0.15 -0.10 0.10 -0.04 1.79 1.90 1al6A1 LYS 166 HG2 -0.04 0.04 -0.06 -0.04 1.46 1.36 1al6A1 LYS 166 HG3 0.00 -0.03 -0.11 -0.04 1.46 1.28 1al6A1 LYS 166 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1al6A1 LYS 166 HD3 0.10 -0.01 0.00 -0.04 1.68 1.73 1al6A1 LYS 166 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 1al6A1 LYS 166 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1al6A1 TYR 167 H 0.04 0.60 -0.20 -0.55 8.29 8.19 1al6A1 TYR 167 HA 0.42 -0.01 0.39 -0.75 4.56 4.60 1al6A1 TYR 167 HB2 0.24 0.15 0.10 -0.04 3.06 3.50 1al6A1 TYR 167 HB3 0.34 -0.06 -0.02 -0.04 2.98 3.20 1al6A1 TYR 167 HD2 0.20 -0.04 -0.03 -0.04 7.15 7.24 1al6A1 TYR 167 HE2 0.12 0.05 -0.07 -0.04 6.85 6.90 1al6A1 TRP 168 H 0.35 0.32 -0.31 -0.55 7.97 7.77 1al6A1 TRP 168 HA 0.06 0.02 0.30 -0.75 4.62 4.24 1al6A1 TRP 168 HB2 -0.15 0.02 0.07 -0.04 3.23 3.13 1al6A1 TRP 168 HB3 -0.06 0.08 -0.07 -0.04 3.23 3.14 1al6A1 TRP 168 HD1 -0.04 0.18 0.03 -0.04 7.22 7.35 1al6A1 TRP 168 HE1 -0.09 0.06 0.03 -0.04 10.20 10.16 1al6A1 TRP 168 HE3 -0.18 -0.08 -0.20 -0.04 7.59 7.09 1al6A1 TRP 168 HZ2 -0.16 0.03 -0.01 -0.04 7.44 7.26 1al6A1 TRP 168 HZ3 -0.44 -0.07 -0.02 -0.04 7.13 6.56 1al6A1 TRP 168 HH2 -0.28 0.10 0.01 -0.04 7.19 6.99 1al6A1 GLU 169 H -0.86 0.36 -0.45 -0.55 8.60 7.11 1al6A1 GLU 169 HA -1.19 0.04 0.53 -0.75 4.29 2.93 1al6A1 GLU 169 HB2 -0.91 0.10 0.09 -0.04 2.09 1.33 1al6A1 GLU 169 HB3 -0.91 -0.04 0.05 -0.04 1.99 1.04 1al6A1 GLU 169 HG2 -2.73 -0.02 0.01 -0.04 2.34 -0.44 1al6A1 GLU 169 HG3 -1.40 0.04 0.07 -0.04 2.34 1.01 1al6A1 PHE 170 H 0.12 0.44 -0.04 -0.55 8.34 8.31 1al6A1 PHE 170 HA 0.07 0.05 0.61 -0.75 4.62 4.60 1al6A1 PHE 170 HB2 0.37 0.12 0.11 -0.04 3.15 3.71 1al6A1 PHE 170 HB3 0.18 -0.16 -0.13 -0.04 3.06 2.91 1al6A1 PHE 170 HD2 0.05 0.07 0.00 -0.04 7.28 7.35 1al6A1 PHE 170 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.28 1al6A1 PHE 170 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22 1al6A1 VAL 171 H 0.25 0.63 -0.06 -0.55 8.24 8.51 1al6A1 VAL 171 HA 0.06 -0.07 0.48 -0.75 4.13 3.85 1al6A1 VAL 171 HB 0.12 0.11 0.11 -0.04 2.12 2.43 1al6A1 VAL 171 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1al6A1 VAL 171 HG23 -0.25 0.04 -0.03 -0.04 0.95 0.66 1al6A1 TYR 172 H 0.21 0.65 -0.21 -0.55 8.29 8.39 1al6A1 TYR 172 HA 0.09 0.02 0.45 -0.75 4.56 4.37 1al6A1 TYR 172 HB2 0.23 0.05 0.13 -0.04 3.06 3.42 1al6A1 TYR 172 HB3 -0.04 0.22 0.20 -0.04 2.98 3.31 1al6A1 TYR 172 HD2 0.06 0.07 -0.09 -0.04 7.15 7.15 1al6A1 TYR 172 HE2 0.15 0.00 -0.06 -0.04 6.85 6.90 1al6A1 GLU 173 H 0.15 0.34 -0.23 -0.55 8.60 8.31 1al6A1 GLU 173 HA -0.02 0.05 0.47 -0.75 4.29 4.03 1al6A1 GLU 173 HB2 0.12 0.00 0.18 -0.04 2.09 2.35 1al6A1 GLU 173 HB3 0.08 -0.00 0.04 -0.04 1.99 2.07 1al6A1 GLU 173 HG2 0.07 0.26 0.17 -0.04 2.34 2.80 1al6A1 GLU 173 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1al6A1 ASP 174 H 0.10 0.52 0.02 -0.55 8.40 8.50 1al6A1 ASP 174 HA 0.09 0.06 0.53 -0.75 4.63 4.57 1al6A1 ASP 174 HB2 0.07 0.16 0.22 -0.04 2.71 3.11 1al6A1 ASP 174 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.64 1al6A1 ALA 175 H -0.07 0.68 -0.21 -0.55 8.40 8.25 1al6A1 ALA 175 HA -0.23 -0.03 0.43 -0.75 4.34 3.76 1al6A1 ALA 175 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1al6A1 MET 176 H -0.25 0.63 -0.05 -0.55 8.47 8.25 1al6A1 MET 176 HA -0.22 0.00 0.49 -0.75 4.52 4.04 1al6A1 MET 176 HB2 -0.19 0.11 0.16 -0.04 2.15 2.19 1al6A1 MET 176 HB3 -0.03 -0.04 0.02 -0.04 2.03 1.94 1al6A1 MET 176 HG2 -0.56 0.14 0.11 -0.04 2.63 2.28 1al6A1 MET 176 HG3 -0.82 -0.07 0.01 -0.04 2.56 1.65 1al6A1 MET 176 HE3 0.06 -0.02 -0.01 -0.04 2.10 2.09 1al6A1 ASP 177 H -0.11 0.55 -0.14 -0.55 8.40 8.16 1al6A1 ASP 177 HA -0.05 0.09 0.44 -0.75 4.63 4.35 1al6A1 ASP 177 HB2 0.03 -0.01 0.26 -0.04 2.71 2.96 1al6A1 ASP 177 HB3 0.11 -0.02 0.03 -0.04 2.70 2.77 1al6A1 LEU 178 H -0.26 0.66 -0.13 -0.55 8.37 8.09 1al6A1 LEU 178 HA -0.16 0.02 0.41 -0.75 4.35 3.87 1al6A1 LEU 178 HB2 -0.93 -0.08 0.05 -0.04 1.64 0.65 1al6A1 LEU 178 HB3 -0.48 0.13 0.17 -0.04 1.64 1.42 1al6A1 LEU 178 HG -0.55 0.03 -0.18 -0.04 1.64 0.89 1al6A1 LEU 178 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.69 1al6A1 LEU 178 HD23 -0.51 -0.04 -0.12 -0.04 0.89 0.19 1al6A1 ILE 179 H -0.47 0.61 -0.12 -0.55 8.25 7.72 1al6A1 ILE 179 HA -0.49 -0.01 0.30 -0.75 4.18 3.23 1al6A1 ILE 179 HB -1.27 0.10 0.10 -0.04 1.89 0.78 1al6A1 ILE 179 HG12 -0.70 -0.06 -0.09 -0.04 1.49 0.60 1al6A1 ILE 179 HG13 -0.55 -0.00 0.01 -0.04 1.21 0.63 1al6A1 ILE 179 HG23 -2.35 -0.02 -0.14 -0.04 0.93 -1.63 1al6A1 ILE 179 HD13 -0.70 -0.00 -0.11 -0.04 0.88 0.03 1al6A1 ALA 180 H -0.43 0.43 -0.36 -0.55 8.40 7.49 1al6A1 ALA 180 HA -0.08 -0.05 0.44 -0.75 4.34 3.89 1al6A1 ALA 180 HB3 -0.04 0.07 0.02 -0.04 1.41 1.43 1al6A1 LYS 181 H -0.10 0.44 -0.19 -0.55 8.42 8.02 1al6A1 LYS 181 HA -0.02 0.05 0.57 -0.75 4.32 4.17 1al6A1 LYS 181 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1al6A1 LYS 181 HB3 0.02 -0.13 0.04 -0.04 1.79 1.68 1al6A1 LYS 181 HG2 0.02 -0.06 0.12 -0.04 1.46 1.50 1al6A1 LYS 181 HG3 0.01 0.19 0.10 -0.04 1.46 1.72 1al6A1 LYS 181 HD2 0.16 -0.09 -0.03 -0.04 1.69 1.69 1al6A1 LYS 181 HD3 0.07 -0.03 0.09 -0.04 1.68 1.77 1al6A1 LYS 181 HE2 0.08 0.05 0.02 -0.04 2.99 3.09 1al6A1 LYS 181 HE3 0.18 -0.13 -0.02 -0.04 2.99 2.98 1al6A1 LEU 182 H -0.11 0.50 -0.23 -0.55 8.37 7.99 1al6A1 LEU 182 HA -0.05 -0.06 0.30 -0.75 4.35 3.79 1al6A1 LEU 182 HB2 -0.07 0.21 0.14 -0.04 1.64 1.87 1al6A1 LEU 182 HB3 -0.11 -0.10 -0.07 -0.04 1.64 1.31 1al6A1 LEU 182 HG -0.16 0.14 0.03 -0.04 1.64 1.61 1al6A1 LEU 182 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.45 1al6A1 LEU 182 HD23 0.12 -0.04 -0.05 -0.04 0.89 0.89 1al6A1 PRO 183 HA -0.89 -0.00 0.47 -0.51 4.44 3.51 1al6A1 PRO 183 HB2 -0.44 0.08 -0.09 -0.04 2.28 1.79 1al6A1 PRO 183 HB3 -1.54 -0.04 0.05 -0.04 2.02 0.45 1al6A1 PRO 183 HG2 -0.54 0.09 0.00 -0.04 2.03 1.54 1al6A1 PRO 183 HG3 -1.31 -0.04 -0.01 -0.04 2.03 0.64 1al6A1 PRO 183 HD2 -0.08 0.37 -0.39 -0.04 3.68 3.53 1al6A1 PRO 183 HD3 -0.06 0.20 0.04 -0.04 3.65 3.79 1al6A1 CYS 184 H -0.10 0.37 -0.33 -0.55 8.50 7.88 1al6A1 CYS 184 HA 0.01 0.07 0.36 -0.75 4.58 4.27 1al6A1 CYS 184 HB2 -0.01 0.13 0.06 -0.04 2.97 3.11 1al6A1 CYS 184 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.82 1al6A1 VAL 185 H -0.01 0.54 -0.11 -0.55 8.24 8.11 1al6A1 VAL 185 HA 0.05 0.04 0.45 -0.75 4.13 3.92 1al6A1 VAL 185 HB 0.04 0.09 0.09 -0.04 2.12 2.29 1al6A1 VAL 185 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.82 1al6A1 VAL 185 HG23 0.04 0.02 -0.07 -0.04 0.95 0.89 1al6A1 ALA 186 H 0.01 0.79 -0.01 -0.55 8.40 8.65 1al6A1 ALA 186 HA 0.19 -0.02 0.41 -0.75 4.34 4.18 1al6A1 ALA 186 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 1al6A1 ALA 187 H 0.19 0.70 -0.29 -0.55 8.40 8.44 1al6A1 ALA 187 HA 0.30 -0.01 0.46 -0.75 4.34 4.33 1al6A1 ALA 187 HB3 0.23 0.05 -0.06 -0.04 1.41 1.58 1al6A1 LYS 188 H 0.12 0.54 -0.26 -0.55 8.42 8.26 1al6A1 LYS 188 HA 0.08 0.02 0.46 -0.75 4.32 4.12 1al6A1 LYS 188 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 1al6A1 LYS 188 HB3 0.07 0.06 0.11 -0.04 1.79 2.00 1al6A1 LYS 188 HG2 0.04 -0.01 -0.11 -0.04 1.46 1.34 1al6A1 LYS 188 HG3 0.04 -0.04 0.07 -0.04 1.46 1.48 1al6A1 LYS 188 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1al6A1 LYS 188 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1al6A1 LYS 188 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1al6A1 LYS 188 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.98 1al6A1 ILE 189 H 0.18 0.48 -0.31 -0.55 8.25 8.05 1al6A1 ILE 189 HA 0.10 0.07 0.38 -0.75 4.18 3.98 1al6A1 ILE 189 HB 0.33 0.13 0.14 -0.04 1.89 2.44 1al6A1 ILE 189 HG12 0.17 -0.00 -0.05 -0.04 1.49 1.57 1al6A1 ILE 189 HG13 0.15 0.15 0.01 -0.04 1.21 1.48 1al6A1 ILE 189 HG23 0.16 -0.02 -0.08 -0.04 0.93 0.95 1al6A1 ILE 189 HD13 0.14 -0.02 -0.16 -0.04 0.88 0.81 1al6A1 TYR 190 H 0.31 0.45 -0.17 -0.55 8.29 8.32 1al6A1 TYR 190 HA -0.12 -0.05 0.34 -0.75 4.56 3.98 1al6A1 TYR 190 HB2 -0.27 0.00 0.10 -0.04 3.06 2.86 1al6A1 TYR 190 HB3 -0.03 0.18 0.13 -0.04 2.98 3.22 1al6A1 TYR 190 HD2 -0.95 0.03 -0.10 -0.04 7.15 6.10 1al6A1 TYR 190 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.64 1al6A1 ARG 191 H 0.14 0.58 -0.17 -0.55 8.46 8.46 1al6A1 ARG 191 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1al6A1 ARG 191 HB2 0.05 0.04 0.03 -0.04 1.90 1.98 1al6A1 ARG 191 HB3 0.02 0.01 -0.17 -0.04 1.80 1.62 1al6A1 ARG 191 HG2 0.18 -0.06 -0.03 -0.04 1.67 1.71 1al6A1 ARG 191 HG3 0.09 0.02 -0.09 -0.04 1.67 1.66 1al6A1 ARG 191 HD2 0.03 -0.14 -0.41 -0.04 3.22 2.66 1al6A1 ARG 191 HD3 0.05 -0.04 -0.13 -0.04 3.22 3.06 1al6A1 ASN 192 H -0.02 0.59 -0.21 -0.55 8.53 8.34 1al6A1 ASN 192 HA -0.05 -0.03 0.32 -0.75 4.76 4.25 1al6A1 ASN 192 HB2 -0.01 0.07 0.11 -0.04 2.88 3.00 1al6A1 ASN 192 HB3 -0.03 0.02 -0.06 -0.04 2.79 2.68 1al6A1 ASN 192 HD21 0.01 -0.11 -0.16 -0.04 7.03 6.73 1al6A1 ASN 192 HD22 0.03 0.06 -0.32 -0.04 7.74 7.47 1al6A1 LEU 193 H -0.29 0.47 -0.26 -0.55 8.37 7.75 1al6A1 LEU 193 HA -0.30 0.08 0.57 -0.75 4.35 3.95 1al6A1 LEU 193 HB2 -0.68 0.25 0.15 -0.04 1.64 1.32 1al6A1 LEU 193 HB3 -2.11 -0.08 -0.10 -0.04 1.64 -0.69 1al6A1 LEU 193 HG -0.45 -0.06 0.02 -0.04 1.64 1.12 1al6A1 LEU 193 HD13 -0.16 0.02 -0.02 -0.04 0.93 0.73 1al6A1 LEU 193 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1al6A1 TYR 194 H -0.48 0.67 0.03 -0.55 8.29 7.96 1al6A1 TYR 194 HA -0.17 0.20 1.10 -0.75 4.56 4.95 1al6A1 TYR 194 HB2 -0.72 0.10 0.02 -0.04 3.06 2.41 1al6A1 TYR 194 HB3 -0.32 -0.08 0.14 -0.04 2.98 2.68 1al6A1 TYR 194 HD2 -0.85 0.08 -0.01 -0.04 7.15 6.33 1al6A1 TYR 194 HE2 -0.14 -0.04 -0.05 -0.04 6.85 6.59 1al6A1 ARG 195 H -0.11 0.60 -0.06 -0.55 8.46 8.34 1al6A1 ARG 195 HA -0.03 0.17 0.83 -0.75 4.34 4.55 1al6A1 ARG 195 HB2 -0.00 -0.05 0.13 -0.04 1.90 1.93 1al6A1 ARG 195 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.86 1al6A1 ARG 195 HG2 -0.06 -0.12 -0.71 -0.04 1.67 0.74 1al6A1 ARG 195 HG3 0.07 0.03 -0.12 -0.04 1.67 1.60 1al6A1 ARG 195 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.12 1al6A1 ARG 195 HD3 -0.03 0.10 0.06 -0.04 3.22 3.31 1al6A1 ALA 196 H -0.05 0.09 -0.20 -0.55 8.40 7.70 1al6A1 ALA 196 HA -0.04 0.06 0.37 -0.75 4.34 3.98 1al6A1 ALA 196 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1al6A1 GLY 197 H -0.02 0.15 0.19 -0.55 8.43 8.21 1al6A1 GLY 197 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 1al6A1 GLY 197 HA3 -0.01 0.11 0.70 -0.51 4.01 4.29 1al6A1 SER 198 H -0.01 0.44 -0.03 -0.55 8.46 8.31 1al6A1 SER 198 HA -0.01 0.12 0.84 -0.75 4.49 4.68 1al6A1 SER 198 HB2 -0.01 -0.07 0.15 -0.04 3.95 3.98 1al6A1 SER 198 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.87 1al6A1 SER 199 H 0.00 0.21 0.17 -0.55 8.46 8.29 1al6A1 SER 199 HA 0.01 0.17 0.84 -0.75 4.49 4.76 1al6A1 SER 199 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 1al6A1 SER 199 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 1al6A1 ILE 200 H 0.03 0.12 0.13 -0.55 8.25 7.98 1al6A1 ILE 200 HA 0.04 0.29 0.45 -0.75 4.18 4.21 1al6A1 ILE 200 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 1al6A1 ILE 200 HG12 0.03 -0.10 0.10 -0.04 1.49 1.47 1al6A1 ILE 200 HG13 0.03 0.26 -0.12 -0.04 1.21 1.34 1al6A1 ILE 200 HG23 0.07 0.02 -0.16 -0.04 0.93 0.82 1al6A1 ILE 200 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 1al6A1 GLY 201 H 0.02 -0.08 -0.21 -0.55 8.43 7.61 1al6A1 GLY 201 HA2 0.01 -0.04 0.23 -0.51 4.01 3.70 1al6A1 GLY 201 HA3 0.01 0.19 0.50 -0.51 4.01 4.20 1al6A1 ALA 202 H 0.01 0.13 0.14 -0.55 8.40 8.13 1al6A1 ALA 202 HA 0.01 0.23 0.99 -0.75 4.34 4.81 1al6A1 ALA 202 HB3 0.01 0.00 0.02 -0.04 1.41 1.39 1al6A1 ILE 203 H 0.01 0.15 0.14 -0.55 8.25 8.01 1al6A1 ILE 203 HA 0.01 0.08 0.52 -0.75 4.18 4.03 1al6A1 ILE 203 HB 0.02 0.05 0.14 -0.04 1.89 2.06 1al6A1 ILE 203 HG12 0.05 0.04 -0.01 -0.04 1.49 1.52 1al6A1 ILE 203 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 1al6A1 ILE 203 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 1al6A1 ILE 203 HD13 0.02 0.02 -0.05 -0.04 0.88 0.82 1al6A1 ASP 204 H -0.01 0.19 0.14 -0.55 8.40 8.18 1al6A1 ASP 204 HA -0.01 0.17 0.83 -0.75 4.63 4.87 1al6A1 ASP 204 HB2 -0.05 0.14 0.06 -0.04 2.71 2.82 1al6A1 ASP 204 HB3 -0.07 -0.05 0.20 -0.04 2.70 2.74 1al6A1 SER 205 H -0.00 0.26 0.07 -0.55 8.46 8.24 1al6A1 SER 205 HA 0.01 0.11 0.33 -0.75 4.49 4.19 1al6A1 SER 205 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 1al6A1 SER 205 HB3 -0.00 0.07 0.08 -0.04 3.93 4.03 1al6A1 LYS 206 H -0.02 -0.06 -0.71 -0.55 8.42 7.08 1al6A1 LYS 206 HA -0.01 0.21 0.78 -0.75 4.32 4.55 1al6A1 LYS 206 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.78 1al6A1 LYS 206 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1al6A1 LYS 206 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.26 1al6A1 LYS 206 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1al6A1 LYS 206 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1al6A1 LYS 206 HD3 -0.00 0.07 0.07 -0.04 1.68 1.77 1al6A1 LYS 206 HE2 -0.00 -0.07 -0.41 -0.04 2.99 2.46 1al6A1 LYS 206 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.84 1al6A1 LEU 207 H -0.02 0.51 -0.07 -0.55 8.37 8.25 1al6A1 LEU 207 HA 0.01 0.17 0.93 -0.75 4.35 4.71 1al6A1 LEU 207 HB2 -0.06 0.06 -0.02 -0.04 1.64 1.58 1al6A1 LEU 207 HB3 -0.12 -0.11 0.08 -0.04 1.64 1.44 1al6A1 LEU 207 HG -0.12 -0.08 -0.02 -0.04 1.64 1.38 1al6A1 LEU 207 HD13 -0.56 0.01 -0.07 -0.04 0.93 0.27 1al6A1 LEU 207 HD23 -0.16 0.03 -0.15 -0.04 0.89 0.57 1al6A1 ASP 208 H 0.11 0.08 0.17 -0.55 8.40 8.21 1al6A1 ASP 208 HA 0.12 0.19 0.59 -0.75 4.63 4.78 1al6A1 ASP 208 HB2 0.17 -0.10 0.16 -0.04 2.71 2.91 1al6A1 ASP 208 HB3 0.10 0.11 0.12 -0.04 2.70 2.99 1al6A1 TRP 209 H 0.42 0.13 0.18 -0.55 7.97 8.15 1al6A1 TRP 209 HA 0.12 0.19 0.36 -0.75 4.62 4.53 1al6A1 TRP 209 HB2 0.35 0.05 0.15 -0.04 3.23 3.74 1al6A1 TRP 209 HB3 0.24 -0.14 0.12 -0.04 3.23 3.41 1al6A1 TRP 209 HD1 0.14 0.05 -0.02 -0.04 7.22 7.34 1al6A1 TRP 209 HE1 -0.38 0.34 0.03 -0.04 10.20 10.16 1al6A1 TRP 209 HE3 0.16 -0.15 -0.08 -0.04 7.59 7.48 1al6A1 TRP 209 HZ2 -0.46 0.12 0.03 -0.04 7.44 7.08 1al6A1 TRP 209 HZ3 0.03 0.00 -0.08 -0.04 7.13 7.05 1al6A1 TRP 209 HH2 -0.18 0.13 -0.11 -0.04 7.19 6.99 1al6A1 SER 210 H 0.37 0.05 -0.08 -0.55 8.46 8.25 1al6A1 SER 210 HA -0.05 0.13 0.41 -0.75 4.49 4.22 1al6A1 SER 210 HB2 0.11 -0.07 0.04 -0.04 3.95 3.99 1al6A1 SER 210 HB3 -0.01 0.09 -0.08 -0.04 3.93 3.88 1al6A1 HIS 211 H 0.20 0.03 -0.34 -0.55 8.41 7.76 1al6A1 HIS 211 HA -0.01 0.07 0.46 -0.75 4.63 4.39 1al6A1 HIS 211 HB2 0.03 -0.09 0.09 -0.04 3.26 3.25 1al6A1 HIS 211 HB3 0.04 0.09 0.10 -0.04 3.20 3.39 1al6A1 HIS 211 HD2 0.02 -0.05 0.03 -0.04 6.97 6.93 1al6A1 HIS 211 HE1 0.02 0.07 -0.01 -0.04 7.75 7.78 1al6A1 ASN 212 H 0.12 0.58 -0.09 -0.55 8.53 8.59 1al6A1 ASN 212 HA 0.01 0.04 0.46 -0.75 4.76 4.51 1al6A1 ASN 212 HB2 0.06 0.07 0.07 -0.04 2.88 3.04 1al6A1 ASN 212 HB3 0.03 0.03 -0.09 -0.04 2.79 2.71 1al6A1 ASN 212 HD21 0.03 0.34 0.03 -0.04 7.03 7.40 1al6A1 ASN 212 HD22 0.10 0.02 -0.12 -0.04 7.74 7.70 1al6A1 PHE 213 H 0.05 0.41 -0.34 -0.55 8.34 7.91 1al6A1 PHE 213 HA -0.15 0.05 0.40 -0.75 4.62 4.17 1al6A1 PHE 213 HB2 -0.54 0.07 0.10 -0.04 3.15 2.74 1al6A1 PHE 213 HB3 -0.30 0.08 0.17 -0.04 3.06 2.96 1al6A1 PHE 213 HD2 -0.28 0.00 0.01 -0.04 7.28 6.97 1al6A1 PHE 213 HE2 -0.13 -0.00 -0.08 -0.04 7.38 7.13 1al6A1 PHE 213 HZ -0.01 -0.04 -0.14 -0.04 7.32 7.09 1al6A1 THR 214 H -0.00 0.59 -0.01 -0.55 8.28 8.31 1al6A1 THR 214 HA -0.17 0.00 0.40 -0.75 4.39 3.87 1al6A1 THR 214 HB 0.13 -0.02 -0.01 -0.04 4.32 4.37 1al6A1 THR 214 HG23 -0.30 0.04 -0.02 -0.04 1.22 0.90 1al6A1 ASN 215 H 0.11 0.48 -0.27 -0.55 8.53 8.31 1al6A1 ASN 215 HA 0.08 0.05 0.49 -0.75 4.76 4.62 1al6A1 ASN 215 HB2 0.06 0.16 0.21 -0.04 2.88 3.27 1al6A1 ASN 215 HB3 0.03 0.03 -0.06 -0.04 2.79 2.76 1al6A1 ASN 215 HD21 -0.14 -0.09 -0.02 -0.04 7.03 6.74 1al6A1 ASN 215 HD22 -0.06 0.00 0.01 -0.04 7.74 7.65 1al6A1 MET 216 H 0.07 0.51 -0.11 -0.55 8.47 8.39 1al6A1 MET 216 HA 0.05 0.28 0.57 -0.75 4.52 4.66 1al6A1 MET 216 HB2 0.16 0.02 0.08 -0.04 2.15 2.37 1al6A1 MET 216 HB3 0.10 -0.12 -0.01 -0.04 2.03 1.96 1al6A1 MET 216 HG2 0.05 0.26 -0.11 -0.04 2.63 2.78 1al6A1 MET 216 HG3 0.06 0.13 -0.02 -0.04 2.56 2.68 1al6A1 MET 216 HE3 0.04 0.02 -0.33 -0.04 2.10 1.78 1al6A1 LEU 217 H -0.02 0.33 -0.32 -0.55 8.37 7.81 1al6A1 LEU 217 HA -0.04 0.03 0.49 -0.75 4.35 4.07 1al6A1 LEU 217 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 1al6A1 LEU 217 HB3 -0.16 -0.07 -0.01 -0.04 1.64 1.36 1al6A1 LEU 217 HG -0.45 0.20 -0.02 -0.04 1.64 1.33 1al6A1 LEU 217 HD13 -0.94 -0.05 -0.13 -0.04 0.93 -0.24 1al6A1 LEU 217 HD23 -0.40 -0.01 -0.06 -0.04 0.89 0.37 1al6A1 GLY 218 H 0.02 0.27 -0.46 -0.55 8.43 7.71 1al6A1 GLY 218 HA2 -0.05 0.08 0.23 -0.51 4.01 3.76 1al6A1 GLY 218 HA3 -0.13 0.07 0.52 -0.51 4.01 3.96 1al6A1 TYR 219 H 0.13 0.58 0.11 -0.55 8.29 8.55 1al6A1 TYR 219 HA -0.10 0.16 0.80 -0.75 4.56 4.66 1al6A1 TYR 219 HB2 0.04 -0.01 0.02 -0.04 3.06 3.08 1al6A1 TYR 219 HB3 -0.15 -0.11 -0.09 -0.04 2.98 2.59 1al6A1 TYR 219 HD2 -0.33 -0.04 -0.15 -0.04 7.15 6.58 1al6A1 TYR 219 HE2 -0.37 0.05 -0.14 -0.04 6.85 6.35 1al6A1 THR 220 H 0.00 0.10 0.19 -0.55 8.28 8.02 1al6A1 THR 220 HA 0.05 0.27 0.88 -0.75 4.39 4.85 1al6A1 THR 220 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 1al6A1 THR 220 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.09 1al6A1 ASP 221 H 0.07 0.06 0.10 -0.55 8.40 8.08 1al6A1 ASP 221 HA 0.05 0.14 0.45 -0.75 4.63 4.52 1al6A1 ASP 221 HB2 0.10 0.11 0.18 -0.04 2.71 3.06 1al6A1 ASP 221 HB3 0.11 -0.08 0.12 -0.04 2.70 2.81 1al6A1 PRO 222 HA -0.07 0.13 0.44 -0.51 4.44 4.43 1al6A1 PRO 222 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1al6A1 PRO 222 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1al6A1 PRO 222 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1al6A1 PRO 222 HG3 0.01 0.10 0.12 -0.04 2.03 2.21 1al6A1 PRO 222 HD2 0.04 0.06 0.27 -0.04 3.68 4.00 1al6A1 PRO 222 HD3 0.02 0.31 0.26 -0.04 3.65 4.21 1al6A1 GLN 223 H 0.01 0.20 -0.12 -0.55 8.47 8.01 1al6A1 GLN 223 HA -0.09 0.11 0.48 -0.75 4.36 4.11 1al6A1 GLN 223 HB2 0.10 0.02 0.08 -0.04 2.15 2.31 1al6A1 GLN 223 HB3 0.03 0.05 -0.11 -0.04 2.02 1.95 1al6A1 GLN 223 HG2 -0.02 0.06 0.03 -0.04 2.40 2.43 1al6A1 GLN 223 HG3 -0.42 0.06 0.01 -0.04 2.39 2.00 1al6A1 GLN 223 HE21 -0.12 -0.04 0.01 -0.04 6.97 6.79 1al6A1 GLN 223 HE22 -0.87 0.05 0.00 -0.04 7.69 6.83 1al6A1 PHE 224 H -0.08 0.20 -0.50 -0.55 8.34 7.41 1al6A1 PHE 224 HA -0.83 0.09 0.50 -0.75 4.62 3.63 1al6A1 PHE 224 HB2 -0.42 -0.00 0.05 -0.04 3.15 2.73 1al6A1 PHE 224 HB3 -0.22 0.23 -0.01 -0.04 3.06 3.01 1al6A1 PHE 224 HD2 -0.42 0.03 -0.09 -0.04 7.28 6.76 1al6A1 PHE 224 HE2 -0.48 0.01 -0.05 -0.04 7.38 6.82 1al6A1 PHE 224 HZ -0.66 -0.01 -0.07 -0.04 7.32 6.54 1al6A1 THR 225 H -0.13 0.34 -0.29 -0.55 8.28 7.65 1al6A1 THR 225 HA -0.31 0.06 0.31 -0.75 4.39 3.69 1al6A1 THR 225 HB -0.20 0.13 0.07 -0.04 4.32 4.29 1al6A1 THR 225 HG23 -0.29 -0.02 -0.10 -0.04 1.22 0.76 1al6A1 GLU 226 H -0.16 0.38 -0.28 -0.55 8.60 7.98 1al6A1 GLU 226 HA -0.07 -0.02 0.44 -0.75 4.29 3.89 1al6A1 GLU 226 HB2 -0.05 0.12 0.18 -0.04 2.09 2.30 1al6A1 GLU 226 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 1al6A1 GLU 226 HG2 -0.06 0.04 0.04 -0.04 2.34 2.32 1al6A1 GLU 226 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 1al6A1 LEU 227 H -0.29 0.57 -0.18 -0.55 8.37 7.93 1al6A1 LEU 227 HA -0.57 0.02 0.38 -0.75 4.35 3.42 1al6A1 LEU 227 HB2 -0.49 0.04 0.09 -0.04 1.64 1.24 1al6A1 LEU 227 HB3 -0.62 0.11 0.16 -0.04 1.64 1.25 1al6A1 LEU 227 HG -0.40 -0.04 -0.35 -0.04 1.64 0.80 1al6A1 LEU 227 HD13 -0.65 -0.02 0.01 -0.04 0.93 0.23 1al6A1 LEU 227 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 1al6A1 MET 228 H -0.57 0.60 -0.32 -0.55 8.47 7.64 1al6A1 MET 228 HA -0.38 -0.02 0.36 -0.75 4.52 3.73 1al6A1 MET 228 HB2 -0.88 0.06 0.05 -0.04 2.15 1.34 1al6A1 MET 228 HB3 -0.41 0.09 0.09 -0.04 2.03 1.76 1al6A1 MET 228 HG2 -0.29 0.04 -0.03 -0.04 2.63 2.31 1al6A1 MET 228 HG3 -0.16 -0.08 -0.17 -0.04 2.56 2.10 1al6A1 MET 228 HE3 -0.80 0.01 -0.07 -0.04 2.10 1.19 1al6A1 ARG 229 H -0.14 0.54 -0.14 -0.55 8.46 8.17 1al6A1 ARG 229 HA 0.07 -0.10 0.46 -0.75 4.34 4.02 1al6A1 ARG 229 HB2 -0.02 0.10 0.11 -0.04 1.90 2.05 1al6A1 ARG 229 HB3 0.04 0.23 -0.13 -0.04 1.80 1.90 1al6A1 ARG 229 HG2 0.07 -0.19 0.05 -0.04 1.67 1.56 1al6A1 ARG 229 HG3 -0.03 0.14 0.06 -0.04 1.67 1.80 1al6A1 ARG 229 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1al6A1 ARG 229 HD3 0.02 0.06 -0.06 -0.04 3.22 3.20 1al6A1 LEU 230 H -0.07 0.49 -0.28 -0.55 8.37 7.97 1al6A1 LEU 230 HA 0.02 0.07 0.47 -0.75 4.35 4.16 1al6A1 LEU 230 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.69 1al6A1 LEU 230 HB3 -0.16 0.12 0.18 -0.04 1.64 1.74 1al6A1 LEU 230 HG -0.06 -0.07 -0.23 -0.04 1.64 1.24 1al6A1 LEU 230 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1al6A1 LEU 230 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 1al6A1 TYR 231 H 0.00 0.74 -0.01 -0.55 8.29 8.48 1al6A1 TYR 231 HA 0.03 -0.03 0.29 -0.75 4.56 4.10 1al6A1 TYR 231 HB2 -0.23 0.09 0.07 -0.04 3.06 2.95 1al6A1 TYR 231 HB3 -0.17 0.08 0.13 -0.04 2.98 2.98 1al6A1 TYR 231 HD2 -0.18 0.05 -0.31 -0.04 7.15 6.66 1al6A1 TYR 231 HE2 -0.37 -0.02 -0.30 -0.04 6.85 6.12 1al6A1 LEU 232 H 0.17 0.75 -0.11 -0.55 8.37 8.63 1al6A1 LEU 232 HA 0.29 -0.01 0.42 -0.75 4.35 4.30 1al6A1 LEU 232 HB2 0.21 0.12 0.13 -0.04 1.64 2.05 1al6A1 LEU 232 HB3 0.40 -0.07 0.02 -0.04 1.64 1.95 1al6A1 LEU 232 HG 0.08 0.05 0.03 -0.04 1.64 1.75 1al6A1 LEU 232 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1al6A1 LEU 232 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 1al6A1 THR 233 H 0.12 0.43 -0.43 -0.55 8.28 7.85 1al6A1 THR 233 HA 0.08 0.02 0.59 -0.75 4.39 4.33 1al6A1 THR 233 HB 0.05 0.11 0.17 -0.04 4.32 4.61 1al6A1 THR 233 HG23 -0.01 -0.04 -0.19 -0.04 1.22 0.94 1al6A1 ILE 234 H 0.05 0.70 0.02 -0.55 8.25 8.47 1al6A1 ILE 234 HA 0.13 0.08 0.42 -0.75 4.18 4.06 1al6A1 ILE 234 HB -0.06 -0.13 0.12 -0.04 1.89 1.78 1al6A1 ILE 234 HG12 -0.08 0.23 -0.00 -0.04 1.49 1.60 1al6A1 ILE 234 HG13 -0.40 0.00 -0.19 -0.04 1.21 0.58 1al6A1 ILE 234 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 1al6A1 ILE 234 HD13 -0.21 -0.05 -0.04 -0.04 0.88 0.53 1al6A1 HIS 235 H 0.11 0.42 -0.37 -0.55 8.41 8.03 1al6A1 HIS 235 HA -0.13 0.08 0.72 -0.75 4.63 4.55 1al6A1 HIS 235 HB2 -0.13 0.14 0.03 -0.04 3.26 3.26 1al6A1 HIS 235 HB3 -0.28 -0.06 0.09 -0.04 3.20 2.91 1al6A1 HIS 235 HD2 -2.54 -0.06 -0.02 -0.04 6.97 4.30 1al6A1 HIS 235 HE1 -1.07 -0.02 -0.06 -0.04 7.75 6.56 1al6A1 SER 236 H 0.14 0.36 -0.51 -0.55 8.46 7.90 1al6A1 SER 236 HA 0.22 0.14 -0.06 -0.75 4.49 4.05 1al6A1 SER 236 HB2 0.09 -0.16 -0.03 -0.04 3.95 3.81 1al6A1 SER 236 HB3 0.08 0.18 0.17 -0.04 3.93 4.32 1al6A1 ASP 237 H 0.38 0.31 -0.18 -0.55 8.40 8.36 1al6A1 ASP 237 HA 0.33 0.09 0.61 -0.75 4.63 4.91 1al6A1 ASP 237 HB2 0.29 0.03 -0.37 -0.04 2.71 2.62 1al6A1 ASP 237 HB3 0.54 -0.01 -0.20 -0.04 2.70 2.98 1al6A1 HIS 238 H 0.27 0.27 -0.02 -0.55 8.41 8.38 1al6A1 HIS 238 HA 0.10 0.12 0.62 -0.75 4.63 4.72 1al6A1 HIS 238 HB2 0.20 0.06 -0.38 -0.04 3.26 3.10 1al6A1 HIS 238 HB3 0.15 -0.06 0.12 -0.04 3.20 3.36 1al6A1 HIS 238 HD2 -0.01 0.16 0.09 -0.04 6.97 7.17 1al6A1 HIS 238 HE1 -0.18 -0.03 0.02 -0.04 7.75 7.52 1al6A1 GLU 239 H 0.12 0.10 -0.17 -0.55 8.60 8.11 1al6A1 GLU 239 HA 0.06 0.23 0.20 -0.75 4.29 4.04 1al6A1 GLU 239 HB2 -0.06 0.13 0.22 -0.04 2.09 2.34 1al6A1 GLU 239 HB3 -0.10 -0.11 -0.21 -0.04 1.99 1.54 1al6A1 GLU 239 HG2 -0.17 0.06 -0.13 -0.04 2.34 2.06 1al6A1 GLU 239 HG3 -0.15 -0.16 0.06 -0.04 2.34 2.05 1al6A1 GLY 240 H -0.36 0.21 0.13 -0.55 8.43 7.87 1al6A1 GLY 240 HA2 -1.35 0.12 0.46 -0.51 4.01 2.73 1al6A1 GLY 240 HA3 -0.88 0.10 0.20 -0.51 4.01 2.92 1al6A1 GLY 241 H -0.22 0.07 -0.06 -0.55 8.43 7.67 1al6A1 GLY 241 HA2 -0.26 0.21 0.56 -0.51 4.01 4.01 1al6A1 GLY 241 HA3 -0.16 0.04 0.29 -0.51 4.01 3.67 1al6A1 ASN 242 H -0.09 0.10 -0.32 -0.55 8.53 7.67 1al6A1 ASN 242 HA -0.11 0.15 0.56 -0.75 4.76 4.61 1al6A1 ASN 242 HB2 -0.05 -0.05 0.11 -0.04 2.88 2.85 1al6A1 ASN 242 HB3 0.08 0.11 0.08 -0.04 2.79 3.02 1al6A1 ASN 242 HD21 0.11 -0.06 -0.08 -0.04 7.03 6.96 1al6A1 ASN 242 HD22 0.09 0.44 -0.07 -0.04 7.74 8.16 1al6A1 VAL 243 H -0.44 0.15 0.13 -0.55 8.24 7.53 1al6A1 VAL 243 HA -0.05 0.18 0.26 -0.75 4.13 3.76 1al6A1 VAL 243 HB -0.48 -0.08 0.08 -0.04 2.12 1.60 1al6A1 VAL 243 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1al6A1 VAL 243 HG23 -0.16 0.03 0.05 -0.04 0.95 0.82 1al6A1 SER 244 H 0.35 0.05 -0.13 -0.55 8.46 8.19 1al6A1 SER 244 HA 0.07 0.15 0.55 -0.75 4.49 4.51 1al6A1 SER 244 HB2 0.02 0.06 -0.01 -0.04 3.95 3.98 1al6A1 SER 244 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1al6A1 ALA 245 H 0.13 0.04 -0.24 -0.55 8.40 7.79 1al6A1 ALA 245 HA 0.18 0.03 0.33 -0.75 4.34 4.13 1al6A1 ALA 245 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 1al6A1 HIS 246 H 0.11 0.65 -0.21 -0.55 8.41 8.41 1al6A1 HIS 246 HA 0.02 0.05 0.45 -0.75 4.63 4.39 1al6A1 HIS 246 HB2 -0.07 0.07 -0.01 -0.04 3.26 3.21 1al6A1 HIS 246 HB3 -0.03 -0.01 -0.05 -0.04 3.20 3.08 1al6A1 HIS 246 HD2 0.12 -0.10 0.10 -0.04 6.97 7.04 1al6A1 HIS 246 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 1al6A1 THR 247 H 0.06 0.53 -0.28 -0.55 8.28 8.04 1al6A1 THR 247 HA -0.07 0.01 0.40 -0.75 4.39 3.97 1al6A1 THR 247 HB 0.01 0.06 0.18 -0.04 4.32 4.53 1al6A1 THR 247 HG23 -0.02 0.02 -0.27 -0.04 1.22 0.91 1al6A1 SER 248 H 0.12 0.54 -0.08 -0.55 8.46 8.50 1al6A1 SER 248 HA 0.10 0.06 0.39 -0.75 4.49 4.28 1al6A1 SER 248 HB2 0.18 -0.08 -0.07 -0.04 3.95 3.94 1al6A1 SER 248 HB3 0.16 -0.02 0.06 -0.04 3.93 4.09 1al6A1 HIS 249 H 0.31 0.52 -0.27 -0.55 8.41 8.43 1al6A1 HIS 249 HA 0.18 -0.01 0.36 -0.75 4.63 4.41 1al6A1 HIS 249 HB2 0.27 0.03 0.11 -0.04 3.26 3.63 1al6A1 HIS 249 HB3 0.27 0.14 0.19 -0.04 3.20 3.76 1al6A1 HIS 249 HD2 0.19 0.01 -0.13 -0.04 6.97 7.00 1al6A1 HIS 249 HE1 0.43 0.04 0.04 -0.04 7.75 8.21 1al6A1 LEU 250 H 0.26 0.71 0.02 -0.55 8.37 8.81 1al6A1 LEU 250 HA 0.10 0.01 0.51 -0.75 4.35 4.23 1al6A1 LEU 250 HB2 0.05 0.00 0.11 -0.04 1.64 1.75 1al6A1 LEU 250 HB3 -0.01 0.05 0.20 -0.04 1.64 1.85 1al6A1 LEU 250 HG -0.00 -0.02 -0.24 -0.04 1.64 1.34 1al6A1 LEU 250 HD13 0.05 -0.02 0.04 -0.04 0.93 0.95 1al6A1 LEU 250 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1al6A1 VAL 251 H 0.04 0.66 -0.08 -0.55 8.24 8.32 1al6A1 VAL 251 HA 0.01 0.03 0.44 -0.75 4.13 3.85 1al6A1 VAL 251 HB 0.03 0.11 0.13 -0.04 2.12 2.35 1al6A1 VAL 251 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 1al6A1 VAL 251 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 1al6A1 GLY 252 H 0.03 0.74 -0.10 -0.55 8.43 8.56 1al6A1 GLY 252 HA2 -0.04 0.07 0.38 -0.51 4.01 3.92 1al6A1 GLY 252 HA3 -0.02 0.04 0.31 -0.51 4.01 3.82 1al6A1 SER 253 H -0.03 0.46 -0.45 -0.55 8.46 7.89 1al6A1 SER 253 HA -0.01 0.06 0.30 -0.75 4.49 4.09 1al6A1 SER 253 HB2 0.01 0.13 -0.03 -0.04 3.95 4.02 1al6A1 SER 253 HB3 -0.09 0.13 0.13 -0.04 3.93 4.07 1al6A1 ALA 254 H -0.01 0.41 -0.50 -0.55 8.40 7.75 1al6A1 ALA 254 HA 0.01 0.14 0.78 -0.75 4.34 4.51 1al6A1 ALA 254 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1al6A1 LEU 255 H -0.04 0.61 -0.31 -0.55 8.37 8.08 1al6A1 LEU 255 HA -0.10 0.12 0.28 -0.75 4.35 3.89 1al6A1 LEU 255 HB2 -0.16 0.17 0.07 -0.04 1.64 1.68 1al6A1 LEU 255 HB3 -0.10 -0.12 0.14 -0.04 1.64 1.52 1al6A1 LEU 255 HG 0.02 0.04 -0.44 -0.04 1.64 1.22 1al6A1 LEU 255 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 1al6A1 LEU 255 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1al6A1 SER 256 H -0.04 0.18 -0.21 -0.55 8.46 7.85 1al6A1 SER 256 HA 0.00 0.03 0.50 -0.75 4.49 4.27 1al6A1 SER 256 HB2 0.00 0.08 -0.12 -0.04 3.95 3.87 1al6A1 SER 256 HB3 0.02 -0.14 -0.04 -0.04 3.93 3.74 1al6A1 ASP 257 H 0.09 0.06 0.14 -0.55 8.40 8.15 1al6A1 ASP 257 HA -0.04 0.23 0.39 -0.75 4.63 4.46 1al6A1 ASP 257 HB2 0.27 -0.07 0.20 -0.04 2.71 3.07 1al6A1 ASP 257 HB3 0.30 0.09 0.14 -0.04 2.70 3.18 1al6A1 PRO 258 HA -0.01 0.16 0.41 -0.51 4.44 4.49 1al6A1 PRO 258 HB2 -0.21 0.04 -0.08 -0.04 2.28 1.99 1al6A1 PRO 258 HB3 -0.09 0.09 0.06 -0.04 2.02 2.05 1al6A1 PRO 258 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 1al6A1 PRO 258 HG3 -0.12 0.13 0.08 -0.04 2.03 2.09 1al6A1 PRO 258 HD2 0.14 -0.03 0.23 -0.04 3.68 3.98 1al6A1 PRO 258 HD3 -0.17 0.22 0.19 -0.04 3.65 3.86 1al6A1 TYR 259 H 0.27 0.06 -0.26 -0.55 8.29 7.81 1al6A1 TYR 259 HA 0.10 0.12 0.41 -0.75 4.56 4.44 1al6A1 TYR 259 HB2 0.06 -0.10 0.08 -0.04 3.06 3.06 1al6A1 TYR 259 HB3 0.07 0.30 -0.04 -0.04 2.98 3.27 1al6A1 TYR 259 HD2 0.05 -0.03 0.02 -0.04 7.15 7.15 1al6A1 TYR 259 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 1al6A1 LEU 260 H 0.19 0.05 -0.16 -0.55 8.37 7.90 1al6A1 LEU 260 HA 0.11 0.08 0.34 -0.75 4.35 4.12 1al6A1 LEU 260 HB2 0.07 0.08 0.00 -0.04 1.64 1.75 1al6A1 LEU 260 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 1al6A1 LEU 260 HG 0.11 -0.11 0.09 -0.04 1.64 1.69 1al6A1 LEU 260 HD13 0.04 -0.00 0.04 -0.04 0.93 0.98 1al6A1 LEU 260 HD23 0.07 0.02 0.02 -0.04 0.89 0.96 1al6A1 SER 261 H 0.08 0.56 -0.26 -0.55 8.46 8.29 1al6A1 SER 261 HA 0.05 0.05 0.43 -0.75 4.49 4.27 1al6A1 SER 261 HB2 0.08 -0.01 -0.06 -0.04 3.95 3.92 1al6A1 SER 261 HB3 0.05 0.04 0.05 -0.04 3.93 4.03 1al6A1 PHE 262 H 0.20 0.65 -0.25 -0.55 8.34 8.38 1al6A1 PHE 262 HA 0.03 0.02 0.41 -0.75 4.62 4.32 1al6A1 PHE 262 HB2 -0.04 0.06 0.10 -0.04 3.15 3.23 1al6A1 PHE 262 HB3 -0.02 0.08 0.10 -0.04 3.06 3.19 1al6A1 PHE 262 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 1al6A1 PHE 262 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.19 1al6A1 PHE 262 HZ 0.03 0.26 -0.09 -0.04 7.32 7.48 1al6A1 ALA 263 H 0.12 0.54 -0.21 -0.55 8.40 8.30 1al6A1 ALA 263 HA -0.12 -0.00 0.40 -0.75 4.34 3.87 1al6A1 ALA 263 HB3 0.06 0.03 0.03 -0.04 1.41 1.50 1al6A1 ALA 264 H -0.00 0.57 -0.20 -0.55 8.40 8.23 1al6A1 ALA 264 HA -0.03 0.02 0.44 -0.75 4.34 4.01 1al6A1 ALA 264 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 1al6A1 ALA 265 H -0.09 0.42 -0.47 -0.55 8.40 7.71 1al6A1 ALA 265 HA -0.04 0.02 0.43 -0.75 4.34 4.00 1al6A1 ALA 265 HB3 -0.10 0.04 0.10 -0.04 1.41 1.41 1al6A1 MET 266 H -0.32 0.49 -0.27 -0.55 8.47 7.83 1al6A1 MET 266 HA -0.24 -0.05 0.44 -0.75 4.52 3.91 1al6A1 MET 266 HB2 -0.20 0.17 0.11 -0.04 2.15 2.18 1al6A1 MET 266 HB3 -0.16 -0.07 0.01 -0.04 2.03 1.77 1al6A1 MET 266 HG2 -1.02 0.28 0.02 -0.04 2.63 1.86 1al6A1 MET 266 HG3 -0.32 -0.03 -0.08 -0.04 2.56 2.09 1al6A1 MET 266 HE3 -0.47 0.04 -0.13 -0.04 2.10 1.50 1al6A1 ASN 267 H -0.10 0.44 -0.36 -0.55 8.53 7.96 1al6A1 ASN 267 HA -0.07 0.02 0.46 -0.75 4.76 4.41 1al6A1 ASN 267 HB2 -0.05 0.16 0.11 -0.04 2.88 3.07 1al6A1 ASN 267 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.66 1al6A1 ASN 267 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1al6A1 ASN 267 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 1al6A1 GLY 268 H -0.06 0.39 -0.39 -0.55 8.43 7.82 1al6A1 GLY 268 HA2 -0.01 0.09 0.55 -0.51 4.01 4.13 1al6A1 GLY 268 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 1al6A1 LEU 269 H -0.10 0.61 0.02 -0.55 8.37 8.35 1al6A1 LEU 269 HA -0.45 -0.16 0.45 -0.75 4.35 3.44 1al6A1 LEU 269 HB2 -0.26 0.09 0.11 -0.04 1.64 1.54 1al6A1 LEU 269 HB3 -0.22 0.14 0.04 -0.04 1.64 1.56 1al6A1 LEU 269 HG -0.48 -0.07 -0.00 -0.04 1.64 1.04 1al6A1 LEU 269 HD13 -1.30 -0.05 0.08 -0.04 0.93 -0.38 1al6A1 LEU 269 HD23 -0.29 0.02 -0.14 -0.04 0.89 0.44 1al6A1 ALA 270 H -0.10 0.42 -0.58 -0.55 8.40 7.60 1al6A1 ALA 270 HA -0.10 -0.04 0.44 -0.75 4.34 3.89 1al6A1 ALA 270 HB3 -0.11 0.04 0.03 -0.04 1.41 1.34 1al6A1 GLY 271 H -0.03 0.43 -0.54 -0.55 8.43 7.75 1al6A1 GLY 271 HA2 -0.03 0.19 0.57 -0.51 4.01 4.23 1al6A1 GLY 271 HA3 -0.00 0.05 0.30 -0.51 4.01 3.84 1al6A1 PRO 272 HA 0.01 0.00 0.26 -0.51 4.44 4.20 1al6A1 PRO 272 HB2 0.00 0.07 -0.03 -0.04 2.28 2.28 1al6A1 PRO 272 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1al6A1 PRO 272 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1al6A1 PRO 272 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1al6A1 PRO 272 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 1al6A1 PRO 272 HD3 -0.04 0.30 0.24 -0.04 3.65 4.11 1al6A1 LEU 273 H 0.01 0.11 -0.27 -0.55 8.37 7.67 1al6A1 LEU 273 HA 0.01 0.16 0.56 -0.75 4.35 4.32 1al6A1 LEU 273 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1al6A1 LEU 273 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 1al6A1 LEU 273 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 1al6A1 LEU 273 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1al6A1 LEU 273 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1al6A1 HIS 274 H 0.07 0.28 -0.53 -0.55 8.41 7.69 1al6A1 HIS 274 HA -0.04 0.17 0.86 -0.75 4.63 4.86 1al6A1 HIS 274 HB2 -0.06 0.01 -0.01 -0.04 3.26 3.16 1al6A1 HIS 274 HB3 -0.09 0.13 0.25 -0.04 3.20 3.45 1al6A1 HIS 274 HD2 -0.09 0.13 -0.33 -0.04 6.97 6.63 1al6A1 HIS 274 HE1 -0.01 0.04 0.01 -0.04 7.75 7.74 1al6A1 GLY 275 H -0.51 0.19 0.28 -0.55 8.43 7.84 1al6A1 GLY 275 HA2 -0.21 -0.02 0.36 -0.51 4.01 3.63 1al6A1 GLY 275 HA3 -0.61 0.05 0.43 -0.51 4.01 3.37 1al6A1 LEU 276 H -0.05 0.49 -0.22 -0.55 8.37 8.04 1al6A1 LEU 276 HA 0.05 -0.04 0.37 -0.75 4.35 3.98 1al6A1 LEU 276 HB2 -0.04 0.14 -0.44 -0.04 1.64 1.26 1al6A1 LEU 276 HB3 0.01 -0.04 -0.35 -0.04 1.64 1.21 1al6A1 LEU 276 HG 0.05 -0.16 0.09 -0.04 1.64 1.58 1al6A1 LEU 276 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1al6A1 LEU 276 HD23 -0.05 0.06 -0.02 -0.04 0.89 0.85 1al6A1 ALA 277 H 0.07 0.48 -0.53 -0.55 8.40 7.87 1al6A1 ALA 277 HA 0.07 0.04 0.39 -0.75 4.34 4.09 1al6A1 ALA 277 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1al6A1 ASN 278 H 0.20 0.49 -0.29 -0.55 8.53 8.38 1al6A1 ASN 278 HA 0.21 0.16 0.52 -0.75 4.76 4.90 1al6A1 ASN 278 HB2 0.26 -0.09 0.10 -0.04 2.88 3.10 1al6A1 ASN 278 HB3 0.26 -0.05 0.10 -0.04 2.79 3.06 1al6A1 ASN 278 HD21 0.36 0.07 -0.26 -0.04 7.03 7.17 1al6A1 ASN 278 HD22 0.24 -0.04 -0.06 -0.04 7.74 7.83 1al6A1 GLN 279 H 0.18 0.34 -0.22 -0.55 8.47 8.22 1al6A1 GLN 279 HA 0.14 0.07 0.54 -0.75 4.36 4.37 1al6A1 GLN 279 HB2 0.13 -0.04 0.15 -0.04 2.15 2.35 1al6A1 GLN 279 HB3 0.13 0.20 0.23 -0.04 2.02 2.54 1al6A1 GLN 279 HG2 0.09 -0.01 -0.46 -0.04 2.40 1.98 1al6A1 GLN 279 HG3 0.04 -0.04 -0.22 -0.04 2.39 2.13 1al6A1 GLN 279 HE21 0.11 0.02 0.00 -0.04 6.97 7.05 1al6A1 GLN 279 HE22 0.09 0.00 -0.07 -0.04 7.69 7.67 1al6A1 GLU 280 H 0.12 0.54 0.04 -0.55 8.60 8.75 1al6A1 GLU 280 HA 0.12 0.02 0.33 -0.75 4.29 4.00 1al6A1 GLU 280 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 1al6A1 GLU 280 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 1al6A1 GLU 280 HG2 0.07 0.08 -0.03 -0.04 2.34 2.42 1al6A1 GLU 280 HG3 0.04 0.02 -0.05 -0.04 2.34 2.31 1al6A1 VAL 281 H 0.16 0.59 -0.31 -0.55 8.24 8.13 1al6A1 VAL 281 HA 0.19 0.08 0.43 -0.75 4.13 4.08 1al6A1 VAL 281 HB 0.19 0.08 0.08 -0.04 2.12 2.43 1al6A1 VAL 281 HG13 0.22 0.00 -0.15 -0.04 0.97 1.01 1al6A1 VAL 281 HG23 0.10 0.10 -0.30 -0.04 0.95 0.81 1al6A1 LEU 282 H 0.21 0.31 -0.23 -0.55 8.37 8.12 1al6A1 LEU 282 HA 0.20 0.04 0.50 -0.75 4.35 4.34 1al6A1 LEU 282 HB2 0.23 0.11 0.21 -0.04 1.64 2.15 1al6A1 LEU 282 HB3 0.09 0.01 0.03 -0.04 1.64 1.72 1al6A1 LEU 282 HG 0.27 0.02 -0.01 -0.04 1.64 1.88 1al6A1 LEU 282 HD13 0.14 -0.00 0.04 -0.04 0.93 1.07 1al6A1 LEU 282 HD23 0.29 -0.00 -0.16 -0.04 0.89 0.98 1al6A1 LEU 283 H 0.15 0.51 -0.08 -0.55 8.37 8.40 1al6A1 LEU 283 HA 0.09 0.02 0.41 -0.75 4.35 4.12 1al6A1 LEU 283 HB2 0.15 0.08 0.11 -0.04 1.64 1.94 1al6A1 LEU 283 HB3 0.11 0.00 0.01 -0.04 1.64 1.72 1al6A1 LEU 283 HG 0.07 0.07 0.01 -0.04 1.64 1.74 1al6A1 LEU 283 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.88 1al6A1 LEU 283 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1al6A1 TRP 284 H 0.37 0.54 -0.25 -0.55 7.97 8.09 1al6A1 TRP 284 HA 0.12 0.01 0.47 -0.75 4.62 4.47 1al6A1 TRP 284 HB2 0.09 0.11 0.19 -0.04 3.23 3.59 1al6A1 TRP 284 HB3 0.11 0.10 0.20 -0.04 3.23 3.60 1al6A1 TRP 284 HD1 0.09 -0.01 0.04 -0.04 7.22 7.30 1al6A1 TRP 284 HE1 0.02 0.03 -0.01 -0.04 10.20 10.20 1al6A1 TRP 284 HE3 0.10 0.06 -0.09 -0.04 7.59 7.63 1al6A1 TRP 284 HZ2 0.12 0.02 -0.06 -0.04 7.44 7.48 1al6A1 TRP 284 HZ3 0.06 -0.02 -0.04 -0.04 7.13 7.09 1al6A1 TRP 284 HH2 0.05 -0.03 -0.04 -0.04 7.19 7.13 1al6A1 LEU 285 H 0.31 0.58 -0.13 -0.55 8.37 8.59 1al6A1 LEU 285 HA -0.13 0.02 0.50 -0.75 4.35 3.99 1al6A1 LEU 285 HB2 0.14 0.08 0.18 -0.04 1.64 2.01 1al6A1 LEU 285 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 1al6A1 LEU 285 HG 0.38 0.27 0.09 -0.04 1.64 2.34 1al6A1 LEU 285 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 1al6A1 LEU 285 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 1al6A1 SER 286 H 0.06 0.60 -0.14 -0.55 8.46 8.44 1al6A1 SER 286 HA -0.02 -0.01 0.48 -0.75 4.49 4.19 1al6A1 SER 286 HB2 0.03 0.09 0.14 -0.04 3.95 4.16 1al6A1 SER 286 HB3 0.01 -0.04 0.06 -0.04 3.93 3.91 1al6A1 GLN 287 H -0.03 0.54 -0.13 -0.55 8.47 8.31 1al6A1 GLN 287 HA -0.02 0.04 0.45 -0.75 4.36 4.08 1al6A1 GLN 287 HB2 0.00 0.16 0.18 -0.04 2.15 2.45 1al6A1 GLN 287 HB3 0.03 0.02 -0.15 -0.04 2.02 1.88 1al6A1 GLN 287 HG2 0.06 -0.00 -0.00 -0.04 2.40 2.42 1al6A1 GLN 287 HG3 0.03 -0.03 0.06 -0.04 2.39 2.40 1al6A1 GLN 287 HE21 0.12 -0.04 -0.05 -0.04 6.97 6.96 1al6A1 GLN 287 HE22 0.09 0.01 -0.02 -0.04 7.69 7.73 1al6A1 LEU 288 H -0.34 0.45 -0.28 -0.55 8.37 7.65 1al6A1 LEU 288 HA -1.08 0.02 0.50 -0.75 4.35 3.04 1al6A1 LEU 288 HB2 -0.93 0.22 0.21 -0.04 1.64 1.09 1al6A1 LEU 288 HB3 -0.45 0.07 0.21 -0.04 1.64 1.43 1al6A1 LEU 288 HG -1.58 -0.03 0.01 -0.04 1.64 -0.00 1al6A1 LEU 288 HD13 -0.74 -0.00 -0.04 -0.04 0.93 0.11 1al6A1 LEU 288 HD23 -0.35 -0.03 -0.29 -0.04 0.89 0.17 1al6A1 GLN 289 H -0.22 0.73 0.02 -0.55 8.47 8.45 1al6A1 GLN 289 HA -0.14 -0.04 0.29 -0.75 4.36 3.72 1al6A1 GLN 289 HB2 -0.08 0.15 0.12 -0.04 2.15 2.31 1al6A1 GLN 289 HB3 -0.06 -0.07 -0.03 -0.04 2.02 1.82 1al6A1 GLN 289 HG2 -0.08 -0.02 0.02 -0.04 2.40 2.29 1al6A1 GLN 289 HG3 -0.08 0.11 0.05 -0.04 2.39 2.43 1al6A1 GLN 289 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1al6A1 GLN 289 HE22 -0.02 0.08 -0.01 -0.04 7.69 7.69 1al6A1 LYS 290 H -0.11 0.28 -0.69 -0.55 8.42 7.35 1al6A1 LYS 290 HA -0.04 0.04 0.64 -0.75 4.32 4.21 1al6A1 LYS 290 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.81 1al6A1 LYS 290 HB3 -0.04 0.23 0.25 -0.04 1.79 2.19 1al6A1 LYS 290 HG2 -0.02 0.07 -0.12 -0.04 1.46 1.36 1al6A1 LYS 290 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1al6A1 LYS 290 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1al6A1 LYS 290 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1al6A1 LYS 290 HE2 -0.01 0.13 -0.03 -0.04 2.99 3.04 1al6A1 LYS 290 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1al6A1 ASP 291 H -0.09 0.67 -0.01 -0.55 8.40 8.43 1al6A1 ASP 291 HA -0.01 -0.01 0.39 -0.75 4.63 4.24 1al6A1 ASP 291 HB2 -0.04 0.14 0.29 -0.04 2.71 3.05 1al6A1 ASP 291 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.62 1al6A1 LEU 292 H -0.15 0.67 0.07 -0.55 8.37 8.41 1al6A1 LEU 292 HA -0.04 0.13 0.68 -0.75 4.35 4.37 1al6A1 LEU 292 HB2 -0.14 -0.02 -0.16 -0.04 1.64 1.28 1al6A1 LEU 292 HB3 -0.06 -0.09 -0.01 -0.04 1.64 1.43 1al6A1 LEU 292 HG -0.22 0.11 0.05 -0.04 1.64 1.53 1al6A1 LEU 292 HD13 -0.12 -0.04 -0.15 -0.04 0.93 0.58 1al6A1 LEU 292 HD23 0.02 0.00 -0.20 -0.04 0.89 0.66 1al6A1 GLY 293 H -0.09 0.13 -0.27 -0.55 8.43 7.66 1al6A1 GLY 293 HA2 -0.05 0.21 0.45 -0.51 4.01 4.12 1al6A1 GLY 293 HA3 -0.04 0.08 0.39 -0.51 4.01 3.93 1al6A1 ALA 294 H -0.04 0.18 0.13 -0.55 8.40 8.12 1al6A1 ALA 294 HA -0.03 -0.03 0.40 -0.75 4.34 3.92 1al6A1 ALA 294 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1al6A1 ASP 295 H -0.02 0.22 0.14 -0.55 8.40 8.19 1al6A1 ASP 295 HA -0.02 0.17 1.18 -0.75 4.63 5.21 1al6A1 ASP 295 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.61 1al6A1 ASP 295 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 1al6A1 ALA 296 H -0.04 0.16 -0.07 -0.55 8.40 7.90 1al6A1 ALA 296 HA -0.03 0.17 0.66 -0.75 4.34 4.39 1al6A1 ALA 296 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.23 1al6A1 SER 297 H -0.01 0.12 0.17 -0.55 8.46 8.20 1al6A1 SER 297 HA 0.00 0.20 0.67 -0.75 4.49 4.60 1al6A1 SER 297 HB2 0.01 0.02 0.16 -0.04 3.95 4.09 1al6A1 SER 297 HB3 0.00 0.15 0.14 -0.04 3.93 4.18 1al6A1 ASP 298 H 0.01 0.22 0.17 -0.55 8.40 8.25 1al6A1 ASP 298 HA 0.02 0.14 0.38 -0.75 4.63 4.41 1al6A1 ASP 298 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 1al6A1 ASP 298 HB3 0.03 0.06 -0.00 -0.04 2.70 2.74 1al6A1 GLU 299 H 0.03 0.10 -0.12 -0.55 8.60 8.06 1al6A1 GLU 299 HA 0.06 0.12 0.41 -0.75 4.29 4.12 1al6A1 GLU 299 HB2 0.04 0.07 -0.02 -0.04 2.09 2.13 1al6A1 GLU 299 HB3 0.04 0.06 0.08 -0.04 1.99 2.12 1al6A1 GLU 299 HG2 0.02 -0.06 0.02 -0.04 2.34 2.29 1al6A1 GLU 299 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1al6A1 LYS 300 H 0.03 0.05 -0.35 -0.55 8.42 7.59 1al6A1 LYS 300 HA 0.06 0.09 0.46 -0.75 4.32 4.18 1al6A1 LYS 300 HB2 0.00 -0.01 0.12 -0.04 1.87 1.95 1al6A1 LYS 300 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 1al6A1 LYS 300 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 1al6A1 LYS 300 HG3 0.01 -0.06 0.06 -0.04 1.46 1.42 1al6A1 LYS 300 HD2 0.00 0.05 0.03 -0.04 1.69 1.74 1al6A1 LYS 300 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1al6A1 LYS 300 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1al6A1 LYS 300 HE3 0.01 0.06 0.00 -0.04 2.99 3.03 1al6A1 LEU 301 H 0.03 0.51 -0.15 -0.55 8.37 8.21 1al6A1 LEU 301 HA 0.02 0.02 0.33 -0.75 4.35 3.97 1al6A1 LEU 301 HB2 0.04 0.12 0.12 -0.04 1.64 1.88 1al6A1 LEU 301 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 1al6A1 LEU 301 HG -0.01 0.16 -0.15 -0.04 1.64 1.61 1al6A1 LEU 301 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 1al6A1 LEU 301 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.67 1al6A1 ARG 302 H 0.08 0.63 -0.14 -0.55 8.46 8.47 1al6A1 ARG 302 HA 0.08 0.00 0.29 -0.75 4.34 3.96 1al6A1 ARG 302 HB2 0.13 0.14 0.17 -0.04 1.90 2.30 1al6A1 ARG 302 HB3 0.26 -0.02 -0.09 -0.04 1.80 1.92 1al6A1 ARG 302 HG2 0.09 -0.02 0.01 -0.04 1.67 1.71 1al6A1 ARG 302 HG3 0.08 0.05 -0.01 -0.04 1.67 1.75 1al6A1 ARG 302 HD2 0.09 -0.03 -0.04 -0.04 3.22 3.20 1al6A1 ARG 302 HD3 0.15 0.00 -0.01 -0.04 3.22 3.31 1al6A1 ASP 303 H 0.14 0.50 -0.23 -0.55 8.40 8.26 1al6A1 ASP 303 HA 0.22 -0.01 0.37 -0.75 4.63 4.46 1al6A1 ASP 303 HB2 0.11 0.26 0.24 -0.04 2.71 3.29 1al6A1 ASP 303 HB3 0.11 -0.04 -0.05 -0.04 2.70 2.68 1al6A1 TYR 304 H 0.22 0.59 -0.15 -0.55 8.29 8.39 1al6A1 TYR 304 HA 0.03 0.00 0.42 -0.75 4.56 4.27 1al6A1 TYR 304 HB2 -0.05 0.03 0.09 -0.04 3.06 3.09 1al6A1 TYR 304 HB3 -0.05 0.09 0.13 -0.04 2.98 3.10 1al6A1 TYR 304 HD2 -0.18 0.02 -0.12 -0.04 7.15 6.83 1al6A1 TYR 304 HE2 -1.08 0.02 -0.06 -0.04 6.85 5.69 1al6A1 ILE 305 H 0.20 0.62 -0.12 -0.55 8.25 8.40 1al6A1 ILE 305 HA 0.30 0.00 0.48 -0.75 4.18 4.21 1al6A1 ILE 305 HB -0.08 0.11 0.16 -0.04 1.89 2.04 1al6A1 ILE 305 HG12 0.33 -0.05 0.01 -0.04 1.49 1.74 1al6A1 ILE 305 HG13 0.36 0.02 0.04 -0.04 1.21 1.59 1al6A1 ILE 305 HG23 -0.27 -0.02 -0.08 -0.04 0.93 0.52 1al6A1 ILE 305 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 1al6A1 TRP 306 H 0.17 0.67 -0.08 -0.55 7.97 8.18 1al6A1 TRP 306 HA 0.01 -0.01 0.36 -0.75 4.62 4.23 1al6A1 TRP 306 HB2 0.01 0.11 0.14 -0.04 3.23 3.45 1al6A1 TRP 306 HB3 -0.00 -0.04 -0.05 -0.04 3.23 3.11 1al6A1 TRP 306 HD1 0.01 0.01 -0.11 -0.04 7.22 7.09 1al6A1 TRP 306 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 1al6A1 TRP 306 HE3 -0.01 -0.05 0.02 -0.04 7.59 7.52 1al6A1 TRP 306 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.33 1al6A1 TRP 306 HZ3 -0.02 0.02 -0.03 -0.04 7.13 7.06 1al6A1 TRP 306 HH2 -0.02 0.06 -0.09 -0.04 7.19 7.10 1al6A1 ASN 307 H 0.13 0.59 -0.16 -0.55 8.53 8.54 1al6A1 ASN 307 HA 0.08 0.00 0.41 -0.75 4.76 4.50 1al6A1 ASN 307 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1al6A1 ASN 307 HB3 -0.15 0.13 0.13 -0.04 2.79 2.86 1al6A1 ASN 307 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 1al6A1 ASN 307 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1al6A1 THR 308 H -0.01 0.43 -0.27 -0.55 8.28 7.88 1al6A1 THR 308 HA 0.03 -0.00 0.36 -0.75 4.39 4.02 1al6A1 THR 308 HB 0.10 0.18 0.13 -0.04 4.32 4.69 1al6A1 THR 308 HG23 0.04 -0.01 -0.34 -0.04 1.22 0.87 1al6A1 LEU 309 H 0.00 0.51 -0.05 -0.55 8.37 8.29 1al6A1 LEU 309 HA -0.02 0.16 0.51 -0.75 4.35 4.25 1al6A1 LEU 309 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1al6A1 LEU 309 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1al6A1 LEU 309 HG -0.20 0.12 0.04 -0.04 1.64 1.56 1al6A1 LEU 309 HD13 -0.73 -0.03 -0.10 -0.04 0.93 0.03 1al6A1 LEU 309 HD23 -0.16 0.01 0.01 -0.04 0.89 0.71 1al6A1 ASN 310 H 0.15 0.74 -0.18 -0.55 8.53 8.70 1al6A1 ASN 310 HA 0.12 0.03 0.46 -0.75 4.76 4.62 1al6A1 ASN 310 HB2 0.11 0.08 0.11 -0.04 2.88 3.14 1al6A1 ASN 310 HB3 0.07 -0.08 0.08 -0.04 2.79 2.81 1al6A1 ASN 310 HD21 0.05 -0.08 -0.06 -0.04 7.03 6.90 1al6A1 ASN 310 HD22 0.11 -0.04 -0.14 -0.04 7.74 7.64 1al6A1 SER 311 H 0.05 0.38 -0.53 -0.55 8.46 7.81 1al6A1 SER 311 HA 0.03 0.07 0.61 -0.75 4.49 4.44 1al6A1 SER 311 HB2 0.03 0.07 0.09 -0.04 3.95 4.09 1al6A1 SER 311 HB3 0.02 -0.10 0.13 -0.04 3.93 3.94 1al6A1 GLY 312 H 0.03 0.38 -0.42 -0.55 8.43 7.88 1al6A1 GLY 312 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1al6A1 GLY 312 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 1al6A1 ARG 313 H 0.01 0.40 0.01 -0.55 8.46 8.33 1al6A1 ARG 313 HA -0.00 0.13 0.89 -0.75 4.34 4.60 1al6A1 ARG 313 HB2 0.02 0.04 -0.15 -0.04 1.90 1.78 1al6A1 ARG 313 HB3 0.02 -0.09 0.04 -0.04 1.80 1.73 1al6A1 ARG 313 HG2 0.02 0.00 -0.20 -0.04 1.67 1.46 1al6A1 ARG 313 HG3 0.02 0.03 -0.46 -0.04 1.67 1.22 1al6A1 ARG 313 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1al6A1 ARG 313 HD3 0.07 -0.06 -0.04 -0.04 3.22 3.14 1al6A1 VAL 314 H -0.04 0.07 0.08 -0.55 8.24 7.80 1al6A1 VAL 314 HA -0.08 0.22 0.74 -0.75 4.13 4.26 1al6A1 VAL 314 HB -0.08 0.05 -0.02 -0.04 2.12 2.03 1al6A1 VAL 314 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 1al6A1 VAL 314 HG23 -0.06 -0.03 -0.20 -0.04 0.95 0.62 1al6A1 VAL 315 H -0.18 0.17 0.07 -0.55 8.24 7.75 1al6A1 VAL 315 HA -0.62 0.17 0.70 -0.75 4.13 3.63 1al6A1 VAL 315 HB -0.29 -0.03 0.13 -0.04 2.12 1.89 1al6A1 VAL 315 HG13 -0.71 0.02 -0.10 -0.04 0.97 0.13 1al6A1 VAL 315 HG23 -0.26 0.01 -0.03 -0.04 0.95 0.63 1al6A1 PRO 316 HA -0.09 0.06 0.43 -0.51 4.44 4.33 1al6A1 PRO 316 HB2 -0.01 0.01 -0.15 -0.04 2.28 2.08 1al6A1 PRO 316 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.93 1al6A1 PRO 316 HG2 -0.19 0.00 -0.03 -0.04 2.03 1.77 1al6A1 PRO 316 HG3 -0.10 0.07 -0.09 -0.04 2.03 1.87 1al6A1 PRO 316 HD2 -1.50 0.06 0.19 -0.04 3.68 2.38 1al6A1 PRO 316 HD3 -0.53 0.37 0.17 -0.04 3.65 3.61 1al6A1 GLY 317 H 0.01 0.16 0.12 -0.55 8.43 8.17 1al6A1 GLY 317 HA2 0.02 -0.17 0.22 -0.51 4.01 3.56 1al6A1 GLY 317 HA3 0.03 0.16 0.38 -0.51 4.01 4.06 1al6A1 TYR 318 H 0.08 0.31 -0.19 -0.55 8.29 7.94 1al6A1 TYR 318 HA -0.04 0.08 0.85 -0.75 4.56 4.69 1al6A1 TYR 318 HB2 -0.15 0.06 -0.12 -0.04 3.06 2.81 1al6A1 TYR 318 HB3 -0.11 0.08 -0.18 -0.04 2.98 2.72 1al6A1 TYR 318 HD2 -0.11 0.18 -0.40 -0.04 7.15 6.78 1al6A1 TYR 318 HE2 0.05 0.02 -0.04 -0.04 6.85 6.83 1al6A1 GLY 319 H 0.07 0.66 0.05 -0.55 8.43 8.67 1al6A1 GLY 319 HA2 0.06 0.38 0.42 -0.51 4.01 4.37 1al6A1 GLY 319 HA3 0.04 0.07 0.61 -0.51 4.01 4.22 1al6A1 HIS 320 H 0.09 0.30 0.18 -0.55 8.41 8.43 1al6A1 HIS 320 HA 0.03 0.06 0.49 -0.75 4.63 4.46 1al6A1 HIS 320 HB2 0.05 0.14 -0.34 -0.04 3.26 3.07 1al6A1 HIS 320 HB3 0.06 0.16 -0.07 -0.04 3.20 3.31 1al6A1 HIS 320 HD2 0.05 0.06 0.10 -0.04 6.97 7.14 1al6A1 HIS 320 HE1 0.12 0.08 0.03 -0.04 7.75 7.94 1al6A1 ALA 321 H -0.57 0.10 0.16 -0.55 8.40 7.54 1al6A1 ALA 321 HA -0.03 0.18 0.57 -0.75 4.34 4.30 1al6A1 ALA 321 HB3 -0.12 0.01 0.13 -0.04 1.41 1.38 1al6A1 VAL 322 H 0.63 -0.19 -0.14 -0.55 8.24 8.00 1al6A1 VAL 322 HA 0.08 0.32 1.03 -0.75 4.13 4.81 1al6A1 VAL 322 HB 0.21 -0.13 -0.01 -0.04 2.12 2.15 1al6A1 VAL 322 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1al6A1 VAL 322 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 1al6A1 LEU 323 H 0.42 -0.17 0.03 -0.55 8.37 8.10 1al6A1 LEU 323 HA -0.02 0.10 0.49 -0.75 4.35 4.17 1al6A1 LEU 323 HB2 -0.29 -0.11 0.06 -0.04 1.64 1.26 1al6A1 LEU 323 HB3 -0.06 0.18 -0.02 -0.04 1.64 1.70 1al6A1 LEU 323 HG -0.27 -0.09 -0.01 -0.04 1.64 1.23 1al6A1 LEU 323 HD13 -0.37 -0.02 0.05 -0.04 0.93 0.54 1al6A1 LEU 323 HD23 -0.09 0.05 -0.05 -0.04 0.89 0.76 1al6A1 ARG 324 H 0.03 0.62 0.36 -0.55 8.46 8.92 1al6A1 ARG 324 HA 0.17 0.16 0.81 -0.75 4.34 4.71 1al6A1 ARG 324 HB2 0.05 -0.03 -0.04 -0.04 1.90 1.84 1al6A1 ARG 324 HB3 0.11 -0.01 0.13 -0.04 1.80 1.99 1al6A1 ARG 324 HG2 0.05 0.12 -0.20 -0.04 1.67 1.60 1al6A1 ARG 324 HG3 0.05 -0.05 -0.05 -0.04 1.67 1.57 1al6A1 ARG 324 HD2 0.09 0.03 -0.07 -0.04 3.22 3.22 1al6A1 ARG 324 HD3 0.10 0.27 -0.13 -0.04 3.22 3.42 1al6A1 LYS 325 H 0.03 0.14 0.15 -0.55 8.42 8.18 1al6A1 LYS 325 HA -0.41 0.19 0.75 -0.75 4.32 4.09 1al6A1 LYS 325 HB2 -0.15 0.12 -0.04 -0.04 1.87 1.75 1al6A1 LYS 325 HB3 -0.36 -0.08 0.15 -0.04 1.79 1.46 1al6A1 LYS 325 HG2 -0.03 -0.11 -0.75 -0.04 1.46 0.53 1al6A1 LYS 325 HG3 -0.08 0.04 0.05 -0.04 1.46 1.42 1al6A1 LYS 325 HD2 -0.21 -0.03 0.05 -0.04 1.69 1.46 1al6A1 LYS 325 HD3 -0.12 0.10 0.08 -0.04 1.68 1.69 1al6A1 LYS 325 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.82 1al6A1 LYS 325 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.88 1al6A1 THR 326 H -0.67 0.14 0.11 -0.55 8.28 7.31 1al6A1 THR 326 HA -0.01 0.10 0.32 -0.75 4.39 4.04 1al6A1 THR 326 HB -0.18 -0.00 0.09 -0.04 4.32 4.19 1al6A1 THR 326 HG23 -0.09 0.01 -0.15 -0.04 1.22 0.96 1al6A1 ASP 327 H -0.07 0.49 0.24 -0.55 8.40 8.52 1al6A1 ASP 327 HA -0.06 0.13 0.52 -0.75 4.63 4.46 1al6A1 ASP 327 HB2 -0.07 0.21 0.29 -0.04 2.71 3.10 1al6A1 ASP 327 HB3 -0.02 -0.09 0.13 -0.04 2.70 2.68 1al6A1 PRO 328 HA -0.02 0.11 0.43 -0.51 4.44 4.45 1al6A1 PRO 328 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 1al6A1 PRO 328 HB3 -0.03 0.11 0.18 -0.04 2.02 2.23 1al6A1 PRO 328 HG2 -0.04 -0.14 0.24 -0.04 2.03 2.04 1al6A1 PRO 328 HG3 -0.05 0.40 0.19 -0.04 2.03 2.53 1al6A1 PRO 328 HD2 -0.04 -0.05 0.30 -0.04 3.68 3.84 1al6A1 PRO 328 HD3 -0.06 0.42 0.19 -0.04 3.65 4.16 1al6A1 ARG 329 H -0.05 0.09 -0.25 -0.55 8.46 7.70 1al6A1 ARG 329 HA -0.08 0.12 0.46 -0.75 4.34 4.09 1al6A1 ARG 329 HB2 -0.15 -0.12 0.06 -0.04 1.90 1.64 1al6A1 ARG 329 HB3 -0.25 0.05 0.01 -0.04 1.80 1.57 1al6A1 ARG 329 HG2 -0.10 0.10 0.07 -0.04 1.67 1.71 1al6A1 ARG 329 HG3 -0.06 -0.10 0.08 -0.04 1.67 1.55 1al6A1 ARG 329 HD2 -0.32 0.11 0.04 -0.04 3.22 3.01 1al6A1 ARG 329 HD3 -0.06 0.10 0.09 -0.04 3.22 3.30 1al6A1 TYR 330 H 0.05 0.27 -0.36 -0.55 8.29 7.71 1al6A1 TYR 330 HA -0.08 0.04 0.41 -0.75 4.56 4.17 1al6A1 TYR 330 HB2 -0.10 -0.09 -0.27 -0.04 3.06 2.56 1al6A1 TYR 330 HB3 -0.11 0.24 0.03 -0.04 2.98 3.10 1al6A1 TYR 330 HD2 -0.11 -0.00 -0.18 -0.04 7.15 6.82 1al6A1 TYR 330 HE2 -0.40 0.04 -0.15 -0.04 6.85 6.30 1al6A1 THR 331 H 0.07 0.41 -0.10 -0.55 8.28 8.11 1al6A1 THR 331 HA -0.06 0.03 0.36 -0.75 4.39 3.97 1al6A1 THR 331 HB -0.01 0.09 0.16 -0.04 4.32 4.52 1al6A1 THR 331 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1al6A1 CYS 332 H -0.07 0.61 -0.23 -0.55 8.50 8.27 1al6A1 CYS 332 HA -0.05 0.03 0.43 -0.75 4.58 4.24 1al6A1 CYS 332 HB2 -0.03 -0.02 0.08 -0.04 2.97 2.97 1al6A1 CYS 332 HB3 -0.07 0.05 0.14 -0.04 2.97 3.05 1al6A1 GLN 333 H -0.24 0.40 -0.35 -0.55 8.47 7.74 1al6A1 GLN 333 HA -0.18 0.03 0.47 -0.75 4.36 3.93 1al6A1 GLN 333 HB2 -0.49 0.08 0.14 -0.04 2.15 1.84 1al6A1 GLN 333 HB3 -0.43 0.00 -0.03 -0.04 2.02 1.53 1al6A1 GLN 333 HG2 -0.18 -0.04 -0.03 -0.04 2.40 2.11 1al6A1 GLN 333 HG3 -0.19 0.11 0.02 -0.04 2.39 2.30 1al6A1 GLN 333 HE21 -0.05 0.07 -0.02 -0.04 6.97 6.93 1al6A1 GLN 333 HE22 -0.12 0.12 -0.07 -0.04 7.69 7.58 1al6A1 ARG 334 H -0.58 0.58 -0.11 -0.55 8.46 7.79 1al6A1 ARG 334 HA -0.37 -0.01 0.37 -0.75 4.34 3.56 1al6A1 ARG 334 HB2 -0.38 0.01 0.07 -0.04 1.90 1.56 1al6A1 ARG 334 HB3 -0.14 0.14 0.18 -0.04 1.80 1.94 1al6A1 ARG 334 HG2 0.11 -0.01 -0.18 -0.04 1.67 1.56 1al6A1 ARG 334 HG3 0.32 -0.02 -0.00 -0.04 1.67 1.92 1al6A1 ARG 334 HD2 0.21 -0.01 -0.04 -0.04 3.22 3.34 1al6A1 ARG 334 HD3 0.11 -0.01 -0.02 -0.04 3.22 3.26 1al6A1 GLU 335 H -0.11 0.68 -0.12 -0.55 8.60 8.50 1al6A1 GLU 335 HA -0.05 0.01 0.39 -0.75 4.29 3.88 1al6A1 GLU 335 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 1al6A1 GLU 335 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 1al6A1 GLU 335 HG2 -0.02 0.16 0.13 -0.04 2.34 2.57 1al6A1 GLU 335 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1al6A1 PHE 336 H 0.03 0.44 -0.34 -0.55 8.34 7.92 1al6A1 PHE 336 HA -0.02 0.02 0.37 -0.75 4.62 4.23 1al6A1 PHE 336 HB2 -0.04 0.03 0.11 -0.04 3.15 3.20 1al6A1 PHE 336 HB3 -0.10 0.13 0.16 -0.04 3.06 3.21 1al6A1 PHE 336 HD2 0.03 0.03 -0.22 -0.04 7.28 7.08 1al6A1 PHE 336 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.23 1al6A1 PHE 336 HZ -0.28 0.05 -0.03 -0.04 7.32 7.02 1al6A1 ALA 337 H -0.08 0.62 -0.00 -0.55 8.40 8.39 1al6A1 ALA 337 HA -0.18 -0.06 0.39 -0.75 4.34 3.74 1al6A1 ALA 337 HB3 -0.86 0.03 0.03 -0.04 1.41 0.58 1al6A1 LEU 338 H -0.21 0.75 -0.12 -0.55 8.37 8.24 1al6A1 LEU 338 HA -0.08 -0.02 0.37 -0.75 4.35 3.86 1al6A1 LEU 338 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 1al6A1 LEU 338 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1al6A1 LEU 338 HG 0.15 0.08 -0.00 -0.04 1.64 1.83 1al6A1 LEU 338 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 1al6A1 LEU 338 HD23 0.28 -0.01 -0.00 -0.04 0.89 1.11 1al6A1 LYS 339 H -0.29 0.37 -0.40 -0.55 8.42 7.55 1al6A1 LYS 339 HA -0.27 0.08 0.62 -0.75 4.32 3.99 1al6A1 LYS 339 HB2 -0.88 0.04 0.10 -0.04 1.87 1.09 1al6A1 LYS 339 HB3 -0.57 -0.08 0.07 -0.04 1.79 1.17 1al6A1 LYS 339 HG2 -0.23 0.30 0.07 -0.04 1.46 1.56 1al6A1 LYS 339 HG3 -0.22 -0.08 0.00 -0.04 1.46 1.12 1al6A1 LYS 339 HD2 -0.14 -0.05 -0.05 -0.04 1.69 1.42 1al6A1 LYS 339 HD3 -0.18 -0.03 -0.47 -0.04 1.68 0.97 1al6A1 LYS 339 HE2 -0.09 0.15 0.05 -0.04 2.99 3.06 1al6A1 LYS 339 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.80 1al6A1 HIS 340 H -0.40 0.37 -0.02 -0.55 8.41 7.82 1al6A1 HIS 340 HA -0.17 0.23 1.12 -0.75 4.63 5.06 1al6A1 HIS 340 HB2 -0.29 0.01 -0.01 -0.04 3.26 2.93 1al6A1 HIS 340 HB3 -0.05 -0.08 0.02 -0.04 3.20 3.04 1al6A1 HIS 340 HD2 -0.13 0.01 -0.02 -0.04 6.97 6.79 1al6A1 HIS 340 HE1 -0.56 -0.03 -0.04 -0.04 7.75 7.08 1al6A1 LEU 341 H -0.28 0.68 0.13 -0.55 8.37 8.35 1al6A1 LEU 341 HA -0.26 0.11 0.59 -0.75 4.35 4.04 1al6A1 LEU 341 HB2 -0.92 -0.13 0.22 -0.04 1.64 0.77 1al6A1 LEU 341 HB3 -1.62 0.11 -0.01 -0.04 1.64 0.08 1al6A1 LEU 341 HG -0.42 0.11 0.09 -0.04 1.64 1.38 1al6A1 LEU 341 HD13 -0.32 -0.03 0.04 -0.04 0.93 0.58 1al6A1 LEU 341 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.53 1al6A1 PRO 342 HA 0.13 0.05 0.28 -0.51 4.44 4.39 1al6A1 PRO 342 HB2 0.07 -0.03 -0.06 -0.04 2.28 2.22 1al6A1 PRO 342 HB3 0.05 0.09 0.14 -0.04 2.02 2.26 1al6A1 PRO 342 HG2 -0.02 -0.04 -0.02 -0.04 2.03 1.92 1al6A1 PRO 342 HG3 -0.07 0.35 -0.01 -0.04 2.03 2.26 1al6A1 PRO 342 HD2 -0.05 0.04 -0.13 -0.04 3.68 3.50 1al6A1 PRO 342 HD3 -0.14 0.09 -0.45 -0.04 3.65 3.11 1al6A1 SER 343 H 0.04 0.08 -0.41 -0.55 8.46 7.62 1al6A1 SER 343 HA 0.11 0.29 0.93 -0.75 4.49 5.06 1al6A1 SER 343 HB2 0.06 -0.00 -0.01 -0.04 3.95 3.96 1al6A1 SER 343 HB3 0.06 -0.01 0.11 -0.04 3.93 4.05 1al6A1 ASP 344 H 0.12 0.43 -0.24 -0.55 8.40 8.16 1al6A1 ASP 344 HA 0.13 0.16 0.61 -0.75 4.63 4.78 1al6A1 ASP 344 HB2 0.10 0.07 0.15 -0.04 2.71 2.99 1al6A1 ASP 344 HB3 0.12 0.09 0.19 -0.04 2.70 3.06 1al6A1 PRO 345 HA 0.04 0.14 0.44 -0.51 4.44 4.54 1al6A1 PRO 345 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1al6A1 PRO 345 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 1al6A1 PRO 345 HG2 0.05 0.02 0.11 -0.04 2.03 2.16 1al6A1 PRO 345 HG3 0.04 0.09 0.11 -0.04 2.03 2.24 1al6A1 PRO 345 HD2 0.10 0.04 0.27 -0.04 3.68 4.05 1al6A1 PRO 345 HD3 0.08 0.31 0.33 -0.04 3.65 4.33 1al6A1 MET 346 H 0.10 0.15 -0.13 -0.55 8.47 8.05 1al6A1 MET 346 HA 0.06 0.14 0.53 -0.75 4.52 4.50 1al6A1 MET 346 HB2 0.10 0.04 0.09 -0.04 2.15 2.33 1al6A1 MET 346 HB3 0.14 0.03 0.00 -0.04 2.03 2.16 1al6A1 MET 346 HG2 0.12 -0.03 -0.04 -0.04 2.63 2.64 1al6A1 MET 346 HG3 0.07 0.01 0.07 -0.04 2.56 2.68 1al6A1 MET 346 HE3 0.05 0.01 -0.07 -0.04 2.10 2.04 1al6A1 PHE 347 H 0.22 0.09 -0.30 -0.55 8.34 7.80 1al6A1 PHE 347 HA 0.02 0.01 0.34 -0.75 4.62 4.23 1al6A1 PHE 347 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 1al6A1 PHE 347 HB3 0.01 0.22 0.11 -0.04 3.06 3.36 1al6A1 PHE 347 HD2 0.04 0.06 -0.03 -0.04 7.28 7.30 1al6A1 PHE 347 HE2 0.13 0.01 -0.05 -0.04 7.38 7.43 1al6A1 PHE 347 HZ 0.07 -0.00 -0.07 -0.04 7.32 7.28 1al6A1 LYS 348 H 0.01 0.64 -0.18 -0.55 8.42 8.34 1al6A1 LYS 348 HA -0.44 0.02 0.39 -0.75 4.32 3.54 1al6A1 LYS 348 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 1al6A1 LYS 348 HB3 -0.08 -0.05 0.03 -0.04 1.79 1.65 1al6A1 LYS 348 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1al6A1 LYS 348 HG3 -0.04 0.04 -0.03 -0.04 1.46 1.39 1al6A1 LYS 348 HD2 0.08 -0.04 -0.65 -0.04 1.69 1.04 1al6A1 LYS 348 HD3 0.02 -0.11 -0.25 -0.04 1.68 1.31 1al6A1 LYS 348 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1al6A1 LYS 348 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1al6A1 LEU 349 H -0.02 0.38 -0.40 -0.55 8.37 7.78 1al6A1 LEU 349 HA -0.02 0.01 0.47 -0.75 4.35 4.06 1al6A1 LEU 349 HB2 -0.01 0.11 0.18 -0.04 1.64 1.88 1al6A1 LEU 349 HB3 0.03 0.14 0.23 -0.04 1.64 1.99 1al6A1 LEU 349 HG 0.04 -0.02 -0.14 -0.04 1.64 1.47 1al6A1 LEU 349 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 1al6A1 LEU 349 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.81 1al6A1 VAL 350 H 0.00 0.60 -0.09 -0.55 8.24 8.20 1al6A1 VAL 350 HA 0.11 -0.00 0.42 -0.75 4.13 3.90 1al6A1 VAL 350 HB -0.01 0.11 0.22 -0.04 2.12 2.40 1al6A1 VAL 350 HG13 -0.22 -0.02 -0.09 -0.04 0.97 0.60 1al6A1 VAL 350 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 1al6A1 ALA 351 H -0.21 0.70 -0.14 -0.55 8.40 8.20 1al6A1 ALA 351 HA 0.12 -0.02 0.42 -0.75 4.34 4.11 1al6A1 ALA 351 HB3 -0.29 0.03 0.06 -0.04 1.41 1.16 1al6A1 GLN 352 H -0.02 0.51 -0.23 -0.55 8.47 8.19 1al6A1 GLN 352 HA 0.04 0.00 0.45 -0.75 4.36 4.10 1al6A1 GLN 352 HB2 -0.01 0.15 0.17 -0.04 2.15 2.42 1al6A1 GLN 352 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1al6A1 GLN 352 HG2 0.02 -0.09 -0.05 -0.04 2.40 2.25 1al6A1 GLN 352 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 1al6A1 GLN 352 HE21 -0.00 0.44 -0.11 -0.04 6.97 7.26 1al6A1 GLN 352 HE22 0.01 -0.16 -0.13 -0.04 7.69 7.36 1al6A1 LEU 353 H 0.12 0.61 -0.18 -0.55 8.37 8.37 1al6A1 LEU 353 HA 0.11 -0.03 0.37 -0.75 4.35 4.04 1al6A1 LEU 353 HB2 0.25 0.17 0.14 -0.04 1.64 2.16 1al6A1 LEU 353 HB3 0.18 -0.09 0.05 -0.04 1.64 1.75 1al6A1 LEU 353 HG 0.13 0.17 0.05 -0.04 1.64 1.95 1al6A1 LEU 353 HD13 0.33 -0.01 -0.04 -0.04 0.93 1.17 1al6A1 LEU 353 HD23 0.19 -0.03 -0.01 -0.04 0.89 1.00 1al6A1 TYR 354 H 0.33 0.42 -0.36 -0.55 8.29 8.13 1al6A1 TYR 354 HA 0.28 -0.01 0.41 -0.75 4.56 4.49 1al6A1 TYR 354 HB2 0.30 0.04 0.13 -0.04 3.06 3.50 1al6A1 TYR 354 HB3 0.18 0.20 0.12 -0.04 2.98 3.44 1al6A1 TYR 354 HD2 0.26 0.02 0.08 -0.04 7.15 7.46 1al6A1 TYR 354 HE2 0.29 -0.03 0.02 -0.04 6.85 7.09 1al6A1 LYS 355 H 0.13 0.35 -0.32 -0.55 8.42 8.03 1al6A1 LYS 355 HA -0.06 0.07 0.63 -0.75 4.32 4.20 1al6A1 LYS 355 HB2 0.03 0.18 0.11 -0.04 1.87 2.15 1al6A1 LYS 355 HB3 0.01 -0.08 0.09 -0.04 1.79 1.76 1al6A1 LYS 355 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1al6A1 LYS 355 HG3 0.03 0.09 0.05 -0.04 1.46 1.60 1al6A1 LYS 355 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1al6A1 LYS 355 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1al6A1 LYS 355 HE2 0.02 0.03 -0.05 -0.04 2.99 2.96 1al6A1 LYS 355 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1al6A1 ILE 356 H 0.07 0.36 -0.35 -0.55 8.25 7.77 1al6A1 ILE 356 HA -0.01 0.20 1.11 -0.75 4.18 4.73 1al6A1 ILE 356 HB 0.03 0.02 0.11 -0.04 1.89 2.01 1al6A1 ILE 356 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.35 1al6A1 ILE 356 HG13 0.03 0.04 -0.27 -0.04 1.21 0.97 1al6A1 ILE 356 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 1al6A1 ILE 356 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1al6A1 VAL 357 H -0.04 0.72 0.27 -0.55 8.24 8.64 1al6A1 VAL 357 HA -0.23 -0.03 0.37 -0.75 4.13 3.49 1al6A1 VAL 357 HB -0.76 0.09 0.08 -0.04 2.12 1.49 1al6A1 VAL 357 HG13 -0.91 0.00 -0.14 -0.04 0.97 -0.12 1al6A1 VAL 357 HG23 -0.19 0.00 0.06 -0.04 0.95 0.78 1al6A1 PRO 358 HA -0.28 0.20 0.43 -0.51 4.44 4.28 1al6A1 PRO 358 HB2 -0.26 0.01 -0.04 -0.04 2.28 1.95 1al6A1 PRO 358 HB3 -0.72 -0.01 -0.05 -0.04 2.02 1.20 1al6A1 PRO 358 HG2 0.24 0.20 0.10 -0.04 2.03 2.53 1al6A1 PRO 358 HG3 0.37 -0.01 0.11 -0.04 2.03 2.46 1al6A1 PRO 358 HD2 0.03 0.13 -0.28 -0.04 3.68 3.53 1al6A1 PRO 358 HD3 0.09 0.05 0.13 -0.04 3.65 3.87 1al6A1 ASN 359 H -0.12 0.26 -0.42 -0.55 8.53 7.70 1al6A1 ASN 359 HA -0.12 0.03 0.37 -0.75 4.76 4.29 1al6A1 ASN 359 HB2 -0.04 0.13 0.11 -0.04 2.88 3.04 1al6A1 ASN 359 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 1al6A1 ASN 359 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 1al6A1 ASN 359 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.58 1al6A1 VAL 360 H -0.16 0.50 -0.07 -0.55 8.24 7.97 1al6A1 VAL 360 HA -0.09 0.03 0.52 -0.75 4.13 3.84 1al6A1 VAL 360 HB -0.35 0.07 0.13 -0.04 2.12 1.94 1al6A1 VAL 360 HG13 -1.10 -0.02 -0.15 -0.04 0.97 -0.34 1al6A1 VAL 360 HG23 -0.12 0.02 0.02 -0.04 0.95 0.83 1al6A1 LEU 361 H -0.27 0.72 -0.08 -0.55 8.37 8.18 1al6A1 LEU 361 HA -0.27 -0.03 0.38 -0.75 4.35 3.68 1al6A1 LEU 361 HB2 -0.25 0.18 0.14 -0.04 1.64 1.67 1al6A1 LEU 361 HB3 -0.19 -0.09 -0.05 -0.04 1.64 1.27 1al6A1 LEU 361 HG -0.31 0.09 0.01 -0.04 1.64 1.38 1al6A1 LEU 361 HD13 -0.14 0.03 -0.08 -0.04 0.93 0.70 1al6A1 LEU 361 HD23 -0.23 -0.03 -0.01 -0.04 0.89 0.57 1al6A1 LEU 362 H -0.18 0.54 -0.23 -0.55 8.37 7.95 1al6A1 LEU 362 HA -0.11 0.04 0.38 -0.75 4.35 3.91 1al6A1 LEU 362 HB2 -0.12 0.06 0.21 -0.04 1.64 1.75 1al6A1 LEU 362 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1al6A1 LEU 362 HG -0.24 -0.00 -0.00 -0.04 1.64 1.35 1al6A1 LEU 362 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.58 1al6A1 LEU 362 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1al6A1 GLU 363 H -0.03 0.56 -0.13 -0.55 8.60 8.45 1al6A1 GLU 363 HA 0.07 -0.01 0.38 -0.75 4.29 3.97 1al6A1 GLU 363 HB2 0.12 -0.09 0.10 -0.04 2.09 2.18 1al6A1 GLU 363 HB3 0.11 0.18 0.24 -0.04 1.99 2.47 1al6A1 GLU 363 HG2 0.74 0.08 -0.03 -0.04 2.34 3.09 1al6A1 GLU 363 HG3 0.36 -0.03 -0.12 -0.04 2.34 2.50 1al6A1 GLN 364 H -0.02 0.60 -0.16 -0.55 8.47 8.34 1al6A1 GLN 364 HA 0.38 -0.01 0.33 -0.75 4.36 4.31 1al6A1 GLN 364 HB2 -0.27 -0.01 0.07 -0.04 2.15 1.90 1al6A1 GLN 364 HB3 -0.10 0.01 0.11 -0.04 2.02 1.99 1al6A1 GLN 364 HG2 0.07 0.01 -0.07 -0.04 2.40 2.37 1al6A1 GLN 364 HG3 0.24 -0.00 0.04 -0.04 2.39 2.63 1al6A1 GLN 364 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 1al6A1 GLN 364 HE22 0.10 0.03 -0.03 -0.04 7.69 7.75 1al6A1 GLY 365 H -0.01 0.42 -0.41 -0.55 8.43 7.88 1al6A1 GLY 365 HA2 -0.01 0.06 0.28 -0.51 4.01 3.84 1al6A1 GLY 365 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 1al6A1 LYS 366 H -0.03 0.01 -0.20 -0.55 8.42 7.66 1al6A1 LYS 366 HA -0.01 0.25 1.02 -0.75 4.32 4.83 1al6A1 LYS 366 HB2 -0.02 -0.01 0.00 -0.04 1.87 1.80 1al6A1 LYS 366 HB3 -0.02 -0.06 -0.09 -0.04 1.79 1.58 1al6A1 LYS 366 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1al6A1 LYS 366 HG3 0.01 0.10 -0.14 -0.04 1.46 1.39 1al6A1 LYS 366 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1al6A1 LYS 366 HD3 0.01 0.02 -0.05 -0.04 1.68 1.63 1al6A1 LYS 366 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1al6A1 LYS 366 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1al6A1 ALA 367 H -0.06 0.04 0.03 -0.55 8.40 7.86 1al6A1 ALA 367 HA -0.03 0.00 0.37 -0.75 4.34 3.93 1al6A1 ALA 367 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.22 1al6A1 LYS 368 H -0.01 0.07 0.17 -0.55 8.42 8.09 1al6A1 LYS 368 HA -0.00 0.16 0.49 -0.75 4.32 4.22 1al6A1 LYS 368 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 1al6A1 LYS 368 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1al6A1 LYS 368 HG2 0.00 0.11 0.03 -0.04 1.46 1.56 1al6A1 LYS 368 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1al6A1 LYS 368 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1al6A1 LYS 368 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1al6A1 LYS 368 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 1al6A1 LYS 368 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1al6A1 ASN 369 H 0.01 0.01 -0.05 -0.55 8.53 7.96 1al6A1 ASN 369 HA 0.06 0.30 0.86 -0.75 4.76 5.22 1al6A1 ASN 369 HB2 0.13 0.28 0.03 -0.04 2.88 3.27 1al6A1 ASN 369 HB3 0.10 -0.24 0.18 -0.04 2.79 2.79 1al6A1 ASN 369 HD21 0.19 0.03 -0.40 -0.04 7.03 6.80 1al6A1 ASN 369 HD22 0.20 -0.07 -0.36 -0.04 7.74 7.47 1al6A1 PRO 370 HA -0.18 0.10 0.45 -0.51 4.44 4.30 1al6A1 PRO 370 HB2 -0.65 -0.05 0.04 -0.04 2.28 1.58 1al6A1 PRO 370 HB3 -0.35 0.06 -0.05 -0.04 2.02 1.65 1al6A1 PRO 370 HG2 -1.67 -0.03 -0.10 -0.04 2.03 0.19 1al6A1 PRO 370 HG3 -0.48 0.08 -0.04 -0.04 2.03 1.55 1al6A1 PRO 370 HD2 -0.34 0.10 0.12 -0.04 3.68 3.52 1al6A1 PRO 370 HD3 -0.18 0.36 -0.11 -0.04 3.65 3.68 1al6A1 TRP 371 H -0.11 0.05 -0.48 -0.55 7.97 6.89 1al6A1 TRP 371 HA 0.13 0.17 0.59 -0.75 4.62 4.75 1al6A1 TRP 371 HB2 -0.02 0.02 -0.42 -0.04 3.23 2.78 1al6A1 TRP 371 HB3 -0.02 -0.02 -0.08 -0.04 3.23 3.07 1al6A1 TRP 371 HD1 0.02 0.05 -0.42 -0.04 7.22 6.83 1al6A1 TRP 371 HE1 0.02 0.14 0.06 -0.04 10.20 10.38 1al6A1 TRP 371 HE3 0.23 0.04 0.03 -0.04 7.59 7.85 1al6A1 TRP 371 HZ2 0.02 0.03 -0.00 -0.04 7.44 7.44 1al6A1 TRP 371 HZ3 0.01 0.06 -0.00 -0.04 7.13 7.15 1al6A1 TRP 371 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1al6A1 PRO 372 HA -0.88 0.20 0.68 -0.51 4.44 3.93 1al6A1 PRO 372 HB2 -1.15 -0.00 -0.08 -0.04 2.28 1.01 1al6A1 PRO 372 HB3 -1.37 0.09 0.12 -0.04 2.02 0.82 1al6A1 PRO 372 HG2 -1.48 -0.07 0.03 -0.04 2.03 0.47 1al6A1 PRO 372 HG3 -1.13 0.09 0.06 -0.04 2.03 1.00 1al6A1 PRO 372 HD2 0.23 0.00 0.20 -0.04 3.68 4.07 1al6A1 PRO 372 HD3 0.35 0.22 0.20 -0.04 3.65 4.37 1al6A1 ASN 373 H -0.29 0.69 0.29 -0.55 8.53 8.68 1al6A1 ASN 373 HA -0.06 0.10 0.86 -0.75 4.76 4.91 1al6A1 ASN 373 HB2 0.10 -0.17 0.16 -0.04 2.88 2.93 1al6A1 ASN 373 HB3 0.10 0.29 -0.04 -0.04 2.79 3.09 1al6A1 ASN 373 HD21 0.04 -0.15 -0.24 -0.04 7.03 6.64 1al6A1 ASN 373 HD22 0.07 0.65 -0.27 -0.04 7.74 8.14 1al6A1 VAL 374 H -0.03 0.17 0.13 -0.55 8.24 7.97 1al6A1 VAL 374 HA 0.01 0.06 0.24 -0.75 4.13 3.69 1al6A1 VAL 374 HB -0.19 -0.03 0.10 -0.04 2.12 1.95 1al6A1 VAL 374 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.89 1al6A1 VAL 374 HG23 -0.48 0.03 -0.12 -0.04 0.95 0.35 1al6A1 ASP 375 H 0.08 0.11 -0.33 -0.55 8.40 7.71 1al6A1 ASP 375 HA 0.14 0.02 0.36 -0.75 4.63 4.39 1al6A1 ASP 375 HB2 0.12 0.04 -0.09 -0.04 2.71 2.74 1al6A1 ASP 375 HB3 0.17 0.01 -0.26 -0.04 2.70 2.57 1al6A1 ALA 376 H 0.07 0.50 -0.27 -0.55 8.40 8.16 1al6A1 ALA 376 HA 0.12 0.11 0.51 -0.75 4.34 4.33 1al6A1 ALA 376 HB3 -0.05 0.07 0.14 -0.04 1.41 1.53 1al6A1 HIS 377 H 0.23 0.37 -0.23 -0.55 8.41 8.24 1al6A1 HIS 377 HA 0.10 0.27 1.04 -0.75 4.63 5.28 1al6A1 HIS 377 HB2 -0.15 -0.02 -0.03 -0.04 3.26 3.02 1al6A1 HIS 377 HB3 -0.13 0.01 -0.07 -0.04 3.20 2.98 1al6A1 HIS 377 HD2 -1.72 0.00 -0.10 -0.04 6.97 5.11 1al6A1 HIS 377 HE1 0.05 0.00 -0.07 -0.04 7.75 7.69 1al6A1 SER 378 H 0.14 0.21 -0.01 -0.55 8.46 8.26 1al6A1 SER 378 HA 0.09 0.16 0.66 -0.75 4.49 4.64 1al6A1 SER 378 HB2 0.12 0.01 0.01 -0.04 3.95 4.05 1al6A1 SER 378 HB3 0.03 0.06 0.03 -0.04 3.93 4.01 1al6A1 GLY 379 H 0.15 0.26 -0.00 -0.55 8.43 8.29 1al6A1 GLY 379 HA2 -0.32 0.04 0.30 -0.51 4.01 3.52 1al6A1 GLY 379 HA3 0.26 0.14 0.28 -0.51 4.01 4.18 1al6A1 VAL 380 H 0.15 0.16 -0.49 -0.55 8.24 7.50 1al6A1 VAL 380 HA 0.16 0.05 0.36 -0.75 4.13 3.94 1al6A1 VAL 380 HB 0.12 0.08 -0.05 -0.04 2.12 2.23 1al6A1 VAL 380 HG13 0.19 -0.00 -0.24 -0.04 0.97 0.88 1al6A1 VAL 380 HG23 0.13 0.00 -0.11 -0.04 0.95 0.94 1al6A1 LEU 381 H 0.13 0.33 -0.31 -0.55 8.37 7.97 1al6A1 LEU 381 HA 0.13 0.08 0.50 -0.75 4.35 4.31 1al6A1 LEU 381 HB2 0.04 0.05 0.07 -0.04 1.64 1.77 1al6A1 LEU 381 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1al6A1 LEU 381 HG 0.14 0.21 0.16 -0.04 1.64 2.11 1al6A1 LEU 381 HD13 -0.15 -0.03 0.02 -0.04 0.93 0.73 1al6A1 LEU 381 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 1al6A1 LEU 382 H 0.01 0.31 -0.16 -0.55 8.37 7.99 1al6A1 LEU 382 HA 0.18 0.02 0.41 -0.75 4.35 4.21 1al6A1 LEU 382 HB2 -0.44 0.09 0.11 -0.04 1.64 1.35 1al6A1 LEU 382 HB3 -0.20 0.01 -0.02 -0.04 1.64 1.38 1al6A1 LEU 382 HG -0.12 0.07 0.00 -0.04 1.64 1.55 1al6A1 LEU 382 HD13 -0.64 -0.03 -0.11 -0.04 0.93 0.10 1al6A1 LEU 382 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.54 1al6A1 GLN 383 H 0.12 0.63 -0.09 -0.55 8.47 8.58 1al6A1 GLN 383 HA 0.14 0.07 0.13 -0.75 4.36 3.94 1al6A1 GLN 383 HB2 0.19 -0.02 0.04 -0.04 2.15 2.33 1al6A1 GLN 383 HB3 0.17 0.09 0.13 -0.04 2.02 2.37 1al6A1 GLN 383 HG2 0.08 -0.02 -0.23 -0.04 2.40 2.20 1al6A1 GLN 383 HG3 0.11 -0.03 -0.05 -0.04 2.39 2.37 1al6A1 GLN 383 HE21 0.17 -0.11 -0.02 -0.04 6.97 6.97 1al6A1 GLN 383 HE22 0.09 0.03 -0.12 -0.04 7.69 7.65 1al6A1 TYR 384 H 0.19 0.33 -0.48 -0.55 8.29 7.79 1al6A1 TYR 384 HA -0.07 -0.00 0.34 -0.75 4.56 4.07 1al6A1 TYR 384 HB2 -0.07 -0.02 0.15 -0.04 3.06 3.08 1al6A1 TYR 384 HB3 -0.22 0.25 0.13 -0.04 2.98 3.10 1al6A1 TYR 384 HD2 -0.96 -0.03 -0.06 -0.04 7.15 6.06 1al6A1 TYR 384 HE2 -0.23 -0.03 -0.00 -0.04 6.85 6.55 1al6A1 TYR 385 H 0.11 0.34 -0.39 -0.55 8.29 7.79 1al6A1 TYR 385 HA -0.20 0.13 0.68 -0.75 4.56 4.42 1al6A1 TYR 385 HB2 -0.16 0.07 0.07 -0.04 3.06 3.00 1al6A1 TYR 385 HB3 -0.36 -0.09 0.15 -0.04 2.98 2.63 1al6A1 TYR 385 HD2 0.16 0.10 0.01 -0.04 7.15 7.38 1al6A1 TYR 385 HE2 0.28 -0.02 -0.08 -0.04 6.85 6.98 1al6A1 GLY 386 H -0.05 0.51 -0.44 -0.55 8.43 7.91 1al6A1 GLY 386 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1al6A1 GLY 386 HA3 0.04 0.15 0.68 -0.51 4.01 4.36 1al6A1 MET 387 H -0.06 0.38 -0.17 -0.55 8.47 8.07 1al6A1 MET 387 HA 0.15 0.14 0.77 -0.75 4.52 4.82 1al6A1 MET 387 HB2 -0.42 0.06 -0.05 -0.04 2.15 1.70 1al6A1 MET 387 HB3 -0.06 -0.01 0.03 -0.04 2.03 1.94 1al6A1 MET 387 HG2 0.35 -0.09 -0.21 -0.04 2.63 2.64 1al6A1 MET 387 HG3 0.19 0.06 -0.04 -0.04 2.56 2.73 1al6A1 MET 387 HE3 -0.45 0.02 -0.08 -0.04 2.10 1.56 1al6A1 THR 388 H 0.06 0.43 0.01 -0.55 8.28 8.23 1al6A1 THR 388 HA 0.14 0.13 0.60 -0.75 4.39 4.50 1al6A1 THR 388 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 1al6A1 THR 388 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1al6A1 GLU 389 H -0.01 0.12 -0.24 -0.55 8.60 7.93 1al6A1 GLU 389 HA -0.24 0.15 0.63 -0.75 4.29 4.07 1al6A1 GLU 389 HB2 -0.36 -0.01 0.13 -0.04 2.09 1.81 1al6A1 GLU 389 HB3 -0.73 -0.02 0.05 -0.04 1.99 1.24 1al6A1 GLU 389 HG2 -2.04 0.11 0.01 -0.04 2.34 0.38 1al6A1 GLU 389 HG3 -0.52 0.03 -0.04 -0.04 2.34 1.77 1al6A1 MET 390 H -0.25 0.42 0.18 -0.55 8.47 8.28 1al6A1 MET 390 HA -1.70 0.06 0.26 -0.75 4.52 2.39 1al6A1 MET 390 HB2 -0.33 -0.02 0.15 -0.04 2.15 1.92 1al6A1 MET 390 HB3 -0.31 0.09 0.08 -0.04 2.03 1.85 1al6A1 MET 390 HG2 -0.12 -0.08 0.02 -0.04 2.63 2.40 1al6A1 MET 390 HG3 -0.05 0.02 -0.05 -0.04 2.56 2.44 1al6A1 MET 390 HE3 0.03 -0.01 -0.18 -0.04 2.10 1.89 1al6A1 ASN 391 H -0.12 0.18 -0.20 -0.55 8.53 7.85 1al6A1 ASN 391 HA 0.03 0.08 0.54 -0.75 4.76 4.66 1al6A1 ASN 391 HB2 -0.01 0.06 0.02 -0.04 2.88 2.90 1al6A1 ASN 391 HB3 -0.27 -0.01 0.10 -0.04 2.79 2.57 1al6A1 ASN 391 HD21 0.05 0.04 0.01 -0.04 7.03 7.08 1al6A1 ASN 391 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1al6A1 TYR 392 H 0.06 0.46 -0.41 -0.55 8.29 7.85 1al6A1 TYR 392 HA 0.12 0.12 0.77 -0.75 4.56 4.81 1al6A1 TYR 392 HB2 0.27 0.02 0.00 -0.04 3.06 3.32 1al6A1 TYR 392 HB3 0.22 0.19 0.02 -0.04 2.98 3.37 1al6A1 TYR 392 HD2 0.28 0.02 -0.13 -0.04 7.15 7.29 1al6A1 TYR 392 HE2 0.13 0.04 -0.06 -0.04 6.85 6.92 1al6A1 TYR 393 H 0.13 0.35 -0.20 -0.55 8.29 8.02 1al6A1 TYR 393 HA 0.09 0.06 0.27 -0.75 4.56 4.22 1al6A1 TYR 393 HB2 0.13 0.07 -0.00 -0.04 3.06 3.23 1al6A1 TYR 393 HB3 0.15 -0.06 -0.11 -0.04 2.98 2.92 1al6A1 TYR 393 HD2 0.16 -0.00 -0.12 -0.04 7.15 7.15 1al6A1 TYR 393 HE2 0.10 -0.00 -0.18 -0.04 6.85 6.72 1al6A1 THR 394 H 0.19 0.19 -0.37 -0.55 8.28 7.75 1al6A1 THR 394 HA 0.23 0.07 0.44 -0.75 4.39 4.37 1al6A1 THR 394 HB 0.10 0.04 -0.07 -0.04 4.32 4.35 1al6A1 THR 394 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.97 1al6A1 VAL 395 H -0.10 0.36 -0.36 -0.55 8.24 7.59 1al6A1 VAL 395 HA -0.04 0.02 0.33 -0.75 4.13 3.69 1al6A1 VAL 395 HB -0.95 0.22 0.10 -0.04 2.12 1.45 1al6A1 VAL 395 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.67 1al6A1 VAL 395 HG23 -0.19 -0.00 -0.07 -0.04 0.95 0.65 1al6A1 LEU 396 H -0.09 0.32 -0.24 -0.55 8.37 7.82 1al6A1 LEU 396 HA 0.05 0.04 0.34 -0.75 4.35 4.03 1al6A1 LEU 396 HB2 -0.19 0.15 0.06 -0.04 1.64 1.61 1al6A1 LEU 396 HB3 -0.54 -0.03 -0.07 -0.04 1.64 0.96 1al6A1 LEU 396 HG -0.01 0.04 -0.02 -0.04 1.64 1.60 1al6A1 LEU 396 HD13 -0.39 -0.00 -0.06 -0.04 0.93 0.43 1al6A1 LEU 396 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 1al6A1 PHE 397 H 0.25 0.32 -0.27 -0.55 8.34 8.09 1al6A1 PHE 397 HA 0.08 0.03 0.41 -0.75 4.62 4.39 1al6A1 PHE 397 HB2 0.06 0.00 0.12 -0.04 3.15 3.29 1al6A1 PHE 397 HB3 0.03 0.12 0.09 -0.04 3.06 3.26 1al6A1 PHE 397 HD2 0.10 0.01 0.02 -0.04 7.28 7.37 1al6A1 PHE 397 HE2 0.11 0.04 -0.01 -0.04 7.38 7.48 1al6A1 PHE 397 HZ 0.06 -0.04 -0.03 -0.04 7.32 7.27 1al6A1 GLY 398 H 0.17 0.59 -0.18 -0.55 8.43 8.46 1al6A1 GLY 398 HA2 0.12 -0.05 0.31 -0.51 4.01 3.89 1al6A1 GLY 398 HA3 0.10 0.05 0.25 -0.51 4.01 3.90 1al6A1 VAL 399 H 0.15 0.52 -0.20 -0.55 8.24 8.16 1al6A1 VAL 399 HA 0.13 0.01 0.33 -0.75 4.13 3.84 1al6A1 VAL 399 HB 0.06 0.09 0.10 -0.04 2.12 2.33 1al6A1 VAL 399 HG13 -0.23 -0.01 -0.15 -0.04 0.97 0.53 1al6A1 VAL 399 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 1al6A1 SER 400 H 0.25 0.48 -0.20 -0.55 8.46 8.45 1al6A1 SER 400 HA 0.31 0.01 0.42 -0.75 4.49 4.46 1al6A1 SER 400 HB2 0.27 -0.02 0.07 -0.04 3.95 4.24 1al6A1 SER 400 HB3 0.32 0.13 0.03 -0.04 3.93 4.36 1al6A1 ARG 401 H 0.35 0.62 -0.13 -0.55 8.46 8.75 1al6A1 ARG 401 HA 0.30 0.21 0.44 -0.75 4.34 4.54 1al6A1 ARG 401 HB2 0.39 0.07 0.06 -0.04 1.90 2.38 1al6A1 ARG 401 HB3 0.27 0.05 0.04 -0.04 1.80 2.12 1al6A1 ARG 401 HG2 0.15 -0.13 -0.05 -0.04 1.67 1.60 1al6A1 ARG 401 HG3 0.26 -0.05 -0.08 -0.04 1.67 1.76 1al6A1 ARG 401 HD2 0.25 -0.17 -0.02 -0.04 3.22 3.24 1al6A1 ARG 401 HD3 0.29 0.11 0.15 -0.04 3.22 3.72 1al6A1 ALA 402 H 0.25 0.42 -0.53 -0.55 8.40 7.99 1al6A1 ALA 402 HA 0.04 -0.05 0.39 -0.75 4.34 3.96 1al6A1 ALA 402 HB3 -0.34 0.04 0.05 -0.04 1.41 1.12 1al6A1 LEU 403 H 0.09 0.57 -0.20 -0.55 8.37 8.29 1al6A1 LEU 403 HA 0.07 -0.02 0.34 -0.75 4.35 3.99 1al6A1 LEU 403 HB2 0.14 0.14 0.18 -0.04 1.64 2.07 1al6A1 LEU 403 HB3 0.23 -0.09 0.01 -0.04 1.64 1.75 1al6A1 LEU 403 HG -0.01 0.13 0.14 -0.04 1.64 1.86 1al6A1 LEU 403 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 1al6A1 LEU 403 HD23 -0.58 -0.04 -0.03 -0.04 0.89 0.21 1al6A1 GLY 404 H 0.20 0.54 -0.02 -0.55 8.43 8.61 1al6A1 GLY 404 HA2 0.19 0.01 0.41 -0.51 4.01 4.10 1al6A1 GLY 404 HA3 0.26 0.09 0.30 -0.51 4.01 4.15 1al6A1 VAL 405 H 0.25 0.63 0.04 -0.55 8.24 8.61 1al6A1 VAL 405 HA 0.33 0.03 0.49 -0.75 4.13 4.22 1al6A1 VAL 405 HB 0.28 -0.02 0.06 -0.04 2.12 2.41 1al6A1 VAL 405 HG13 0.28 0.04 -0.01 -0.04 0.97 1.25 1al6A1 VAL 405 HG23 0.32 0.05 -0.08 -0.04 0.95 1.19 1al6A1 LEU 406 H 0.12 0.66 -0.21 -0.55 8.37 8.40 1al6A1 LEU 406 HA 0.07 0.05 0.68 -0.75 4.35 4.40 1al6A1 LEU 406 HB2 0.01 0.18 0.07 -0.04 1.64 1.87 1al6A1 LEU 406 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.55 1al6A1 LEU 406 HG -0.08 0.00 0.04 -0.04 1.64 1.57 1al6A1 LEU 406 HD13 -0.41 -0.00 -0.00 -0.04 0.93 0.47 1al6A1 LEU 406 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 1al6A1 ALA 407 H 0.16 0.42 -0.24 -0.55 8.40 8.20 1al6A1 ALA 407 HA 0.05 0.02 0.50 -0.75 4.34 4.15 1al6A1 ALA 407 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 1al6A1 GLN 408 H 0.07 0.48 -0.15 -0.55 8.47 8.32 1al6A1 GLN 408 HA 0.05 0.04 0.47 -0.75 4.36 4.16 1al6A1 GLN 408 HB2 -0.61 -0.12 0.09 -0.04 2.15 1.47 1al6A1 GLN 408 HB3 -0.07 0.13 0.10 -0.04 2.02 2.13 1al6A1 GLN 408 HG2 -0.43 0.02 -0.02 -0.04 2.40 1.93 1al6A1 GLN 408 HG3 0.10 0.06 -0.32 -0.04 2.39 2.19 1al6A1 GLN 408 HE21 0.09 0.04 -0.06 -0.04 6.97 7.00 1al6A1 GLN 408 HE22 0.24 0.10 -0.01 -0.04 7.69 7.98 1al6A1 LEU 409 H 0.11 0.48 -0.25 -0.55 8.37 8.16 1al6A1 LEU 409 HA 0.09 0.03 0.41 -0.75 4.35 4.12 1al6A1 LEU 409 HB2 0.10 0.17 0.15 -0.04 1.64 2.01 1al6A1 LEU 409 HB3 0.05 0.05 0.12 -0.04 1.64 1.82 1al6A1 LEU 409 HG -0.03 -0.05 -0.11 -0.04 1.64 1.41 1al6A1 LEU 409 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 1al6A1 LEU 409 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1al6A1 ILE 410 H 0.05 0.45 -0.35 -0.55 8.25 7.85 1al6A1 ILE 410 HA 0.05 -0.04 0.37 -0.75 4.18 3.81 1al6A1 ILE 410 HB -0.09 0.22 0.16 -0.04 1.89 2.14 1al6A1 ILE 410 HG12 0.16 -0.10 -0.10 -0.04 1.49 1.41 1al6A1 ILE 410 HG13 0.07 0.08 0.00 -0.04 1.21 1.32 1al6A1 ILE 410 HG23 -0.19 -0.01 -0.11 -0.04 0.93 0.57 1al6A1 ILE 410 HD13 0.15 -0.01 0.02 -0.04 0.88 1.00 1al6A1 TRP 411 H 0.11 0.36 -0.13 -0.55 7.97 7.77 1al6A1 TRP 411 HA -0.18 0.00 0.52 -0.75 4.62 4.21 1al6A1 TRP 411 HB2 -0.15 0.06 0.21 -0.04 3.23 3.30 1al6A1 TRP 411 HB3 -0.20 -0.05 0.01 -0.04 3.23 2.95 1al6A1 TRP 411 HD1 -0.15 0.13 0.06 -0.04 7.22 7.22 1al6A1 TRP 411 HE1 -0.20 0.55 0.23 -0.04 10.20 10.74 1al6A1 TRP 411 HE3 -0.22 -0.05 0.03 -0.04 7.59 7.31 1al6A1 TRP 411 HZ2 -0.22 0.07 0.05 -0.04 7.44 7.31 1al6A1 TRP 411 HZ3 -0.21 0.00 -0.05 -0.04 7.13 6.83 1al6A1 TRP 411 HH2 -0.21 -0.04 -0.18 -0.04 7.19 6.71 1al6A1 SER 412 H 0.05 0.65 -0.08 -0.55 8.46 8.54 1al6A1 SER 412 HA -0.69 0.00 0.38 -0.75 4.49 3.42 1al6A1 SER 412 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 1al6A1 SER 412 HB3 0.07 0.04 -0.01 -0.04 3.93 3.99 1al6A1 ARG 413 H 0.00 0.44 -0.18 -0.55 8.46 8.17 1al6A1 ARG 413 HA 0.11 0.14 0.52 -0.75 4.34 4.36 1al6A1 ARG 413 HB2 0.13 0.06 0.08 -0.04 1.90 2.13 1al6A1 ARG 413 HB3 0.26 -0.13 -0.04 -0.04 1.80 1.85 1al6A1 ARG 413 HG2 -0.02 0.10 0.01 -0.04 1.67 1.72 1al6A1 ARG 413 HG3 -0.10 -0.11 -0.05 -0.04 1.67 1.36 1al6A1 ARG 413 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.08 1al6A1 ARG 413 HD3 0.18 -0.05 -0.01 -0.04 3.22 3.30 1al6A1 ALA 414 H -0.03 0.55 -0.05 -0.55 8.40 8.32 1al6A1 ALA 414 HA 0.06 -0.04 0.46 -0.75 4.34 4.08 1al6A1 ALA 414 HB3 -0.52 -0.01 0.11 -0.04 1.41 0.96 1al6A1 LEU 415 H -0.12 0.61 -0.17 -0.55 8.37 8.14 1al6A1 LEU 415 HA 0.03 0.07 0.57 -0.75 4.35 4.26 1al6A1 LEU 415 HB2 -0.66 0.04 0.06 -0.04 1.64 1.05 1al6A1 LEU 415 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 1al6A1 LEU 415 HG 0.19 0.03 0.01 -0.04 1.64 1.83 1al6A1 LEU 415 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1al6A1 LEU 415 HD23 0.15 0.00 -0.13 -0.04 0.89 0.87 1al6A1 GLY 416 H 0.02 0.26 -0.61 -0.55 8.43 7.56 1al6A1 GLY 416 HA2 0.13 0.01 0.28 -0.51 4.01 3.92 1al6A1 GLY 416 HA3 0.12 -0.01 0.45 -0.51 4.01 4.06 1al6A1 PHE 417 H 0.03 0.42 -0.04 -0.55 8.34 8.21 1al6A1 PHE 417 HA 0.08 0.03 0.38 -0.75 4.62 4.36 1al6A1 PHE 417 HB2 0.06 -0.05 0.09 -0.04 3.15 3.20 1al6A1 PHE 417 HB3 0.06 0.07 0.01 -0.04 3.06 3.16 1al6A1 PHE 417 HD2 0.15 0.04 -0.08 -0.04 7.28 7.35 1al6A1 PHE 417 HE2 0.13 -0.00 -0.06 -0.04 7.38 7.40 1al6A1 PHE 417 HZ 0.07 -0.08 -0.09 -0.04 7.32 7.18 1al6A1 PRO 418 HA 0.13 0.14 0.68 -0.51 4.44 4.87 1al6A1 PRO 418 HB2 0.07 0.02 0.08 -0.04 2.28 2.41 1al6A1 PRO 418 HB3 0.09 0.00 0.13 -0.04 2.02 2.20 1al6A1 PRO 418 HG2 0.05 0.07 -0.05 -0.04 2.03 2.05 1al6A1 PRO 418 HG3 0.06 -0.00 0.07 -0.04 2.03 2.11 1al6A1 PRO 418 HD2 0.06 0.01 0.15 -0.04 3.68 3.86 1al6A1 PRO 418 HD3 0.14 0.14 0.22 -0.04 3.65 4.11 1al6A1 LEU 419 H 0.07 0.04 0.14 -0.55 8.37 8.08 1al6A1 LEU 419 HA 0.04 0.13 0.29 -0.75 4.35 4.06 1al6A1 LEU 419 HB2 0.05 0.01 0.12 -0.04 1.64 1.78 1al6A1 LEU 419 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1al6A1 LEU 419 HG 0.03 0.13 -0.40 -0.04 1.64 1.37 1al6A1 LEU 419 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1al6A1 LEU 419 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 1al6A1 GLU 420 H 0.04 0.12 0.16 -0.55 8.60 8.38 1al6A1 GLU 420 HA 0.06 0.11 0.59 -0.75 4.29 4.30 1al6A1 GLU 420 HB2 0.12 0.04 0.11 -0.04 2.09 2.32 1al6A1 GLU 420 HB3 0.09 -0.04 0.18 -0.04 1.99 2.18 1al6A1 GLU 420 HG2 0.11 -0.01 -0.23 -0.04 2.34 2.17 1al6A1 GLU 420 HG3 0.12 0.03 -0.00 -0.04 2.34 2.45 1al6A1 ARG 421 H 0.04 0.18 -0.04 -0.55 8.46 8.10 1al6A1 ARG 421 HA 0.03 0.12 0.69 -0.75 4.34 4.43 1al6A1 ARG 421 HB2 0.03 -0.01 -0.58 -0.04 1.90 1.30 1al6A1 ARG 421 HB3 0.02 -0.02 0.07 -0.04 1.80 1.82 1al6A1 ARG 421 HG2 0.02 0.03 0.02 -0.04 1.67 1.69 1al6A1 ARG 421 HG3 0.02 -0.06 -0.05 -0.04 1.67 1.53 1al6A1 ARG 421 HD2 0.01 -0.05 -0.15 -0.04 3.22 2.99 1al6A1 ARG 421 HD3 0.01 0.18 -0.10 -0.04 3.22 3.28 1al6A1 PRO 422 HA 0.01 0.11 0.59 -0.51 4.44 4.65 1al6A1 PRO 422 HB2 0.01 0.10 -0.03 -0.04 2.28 2.31 1al6A1 PRO 422 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1al6A1 PRO 422 HG2 0.02 0.01 -0.08 -0.04 2.03 1.95 1al6A1 PRO 422 HG3 0.05 0.03 -0.03 -0.04 2.03 2.05 1al6A1 PRO 422 HD2 0.03 0.11 0.08 -0.04 3.68 3.85 1al6A1 PRO 422 HD3 0.05 0.09 -0.11 -0.04 3.65 3.64 1al6A1 LYS 423 H -0.00 0.11 0.14 -0.55 8.42 8.12 1al6A1 LYS 423 HA -0.00 0.13 0.72 -0.75 4.32 4.42 1al6A1 LYS 423 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1al6A1 LYS 423 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.78 1al6A1 LYS 423 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.33 1al6A1 LYS 423 HG3 -0.01 0.23 -0.12 -0.04 1.46 1.52 1al6A1 LYS 423 HD2 -0.00 -0.02 0.09 -0.04 1.69 1.71 1al6A1 LYS 423 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1al6A1 LYS 423 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1al6A1 LYS 423 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1al6A1 SER 424 H -0.01 0.14 0.14 -0.55 8.46 8.18 1al6A1 SER 424 HA -0.03 0.29 1.09 -0.75 4.49 5.09 1al6A1 SER 424 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 1al6A1 SER 424 HB3 -0.02 0.05 -0.02 -0.04 3.93 3.90 1al6A1 MET 425 H -0.05 0.29 0.17 -0.55 8.47 8.33 1al6A1 MET 425 HA -0.03 0.13 0.81 -0.75 4.52 4.69 1al6A1 MET 425 HB2 -0.05 0.04 -0.26 -0.04 2.15 1.84 1al6A1 MET 425 HB3 -0.08 -0.00 -0.16 -0.04 2.03 1.75 1al6A1 MET 425 HG2 -0.03 -0.02 -0.11 -0.04 2.63 2.43 1al6A1 MET 425 HG3 -0.02 -0.15 0.05 -0.04 2.56 2.39 1al6A1 MET 425 HE3 -0.01 0.02 0.03 -0.04 2.10 2.10 1al6A1 SER 426 H -0.02 0.11 0.15 -0.55 8.46 8.16 1al6A1 SER 426 HA -0.02 0.27 0.81 -0.75 4.49 4.80 1al6A1 SER 426 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 1al6A1 SER 426 HB3 -0.00 0.14 0.08 -0.04 3.93 4.11 1al6A1 THR 427 H 0.03 0.23 0.16 -0.55 8.28 8.16 1al6A1 THR 427 HA 0.10 0.13 0.41 -0.75 4.39 4.28 1al6A1 THR 427 HB 0.07 -0.02 0.15 -0.04 4.32 4.48 1al6A1 THR 427 HG23 0.10 0.02 -0.11 -0.04 1.22 1.19 1al6A1 ALA 428 H 0.03 0.10 -0.10 -0.55 8.40 7.88 1al6A1 ALA 428 HA 0.03 0.12 0.44 -0.75 4.34 4.17 1al6A1 ALA 428 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1al6A1 GLY 429 H 0.01 0.00 -0.23 -0.55 8.43 7.67 1al6A1 GLY 429 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 1al6A1 GLY 429 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 1al6A1 LEU 430 H 0.01 0.58 -0.20 -0.55 8.37 8.21 1al6A1 LEU 430 HA 0.01 0.06 0.38 -0.75 4.35 4.04 1al6A1 LEU 430 HB2 -0.01 0.07 0.02 -0.04 1.64 1.67 1al6A1 LEU 430 HB3 0.05 0.07 0.06 -0.04 1.64 1.79 1al6A1 LEU 430 HG 0.05 -0.03 -0.11 -0.04 1.64 1.51 1al6A1 LEU 430 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1al6A1 LEU 430 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1al6A1 GLU 431 H 0.04 0.57 -0.14 -0.55 8.60 8.52 1al6A1 GLU 431 HA 0.03 -0.07 0.43 -0.75 4.29 3.93 1al6A1 GLU 431 HB2 0.03 0.09 0.20 -0.04 2.09 2.36 1al6A1 GLU 431 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1al6A1 GLU 431 HG2 0.03 -0.16 0.11 -0.04 2.34 2.28 1al6A1 GLU 431 HG3 0.06 0.12 0.07 -0.04 2.34 2.55 1al6A1 LYS 432 H 0.02 0.52 -0.18 -0.55 8.42 8.22 1al6A1 LYS 432 HA 0.01 0.04 0.23 -0.75 4.32 3.84 1al6A1 LYS 432 HB2 0.01 -0.05 0.05 -0.04 1.87 1.83 1al6A1 LYS 432 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 1al6A1 LYS 432 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.34 1al6A1 LYS 432 HG3 0.01 0.11 -1.11 -0.04 1.46 0.42 1al6A1 LYS 432 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 1al6A1 LYS 432 HD3 0.01 0.01 -0.08 -0.04 1.68 1.57 1al6A1 LYS 432 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1al6A1 LYS 432 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1al6A1 LEU 433 H 0.01 0.57 -0.13 -0.55 8.37 8.27 1al6A1 LEU 433 HA 0.01 -0.02 0.37 -0.75 4.35 3.95 1al6A1 LEU 433 HB2 0.00 0.00 0.12 -0.04 1.64 1.72 1al6A1 LEU 433 HB3 0.01 0.10 0.06 -0.04 1.64 1.77 1al6A1 LEU 433 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 1al6A1 LEU 433 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1al6A1 LEU 433 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 1al6A1 SER 434 H 0.01 0.27 -0.58 -0.55 8.46 7.62 1al6A1 SER 434 HA 0.01 0.19 1.05 -0.75 4.49 4.98 1al6A1 SER 434 HB2 0.02 -0.16 0.15 -0.04 3.95 3.92 1al6A1 SER 434 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 1al6A1 ALA 435 H 0.01 0.73 0.28 -0.55 8.40 8.88 1al6A1 ALA 435 HA 0.01 0.01 0.35 -0.75 4.34 3.95 1al6A1 ALA 435 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 1al6A1 GLY 436 H 0.01 0.02 0.14 -0.55 8.43 8.06 1al6A1 GLY 436 HA2 0.02 -0.09 0.42 -0.51 4.01 3.85 1al6A1 GLY 436 HA3 0.01 0.18 0.74 -0.51 4.01 4.43 1al6A1 GLY 437 H 0.01 0.19 0.05 -0.55 8.43 8.14 1al6A1 GLY 437 HA2 0.00 0.27 0.63 -0.51 4.01 4.41 1al6A1 GLY 437 HA3 -0.00 0.04 0.13 -0.51 4.01 3.67