============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 6 0.840 -18.819 -11.252 12.535 -99.200 -91.000 TRP 24 1.040 -16.154 -0.450 6.204 -99.200 -91.000 TRP6 24 1.020 -16.786 -1.719 8.105 -99.200 -91.000 TYR 26 0.840 -5.683 -3.691 5.075 -99.200 -91.000 PHE 36 1.000 -6.384 -12.517 -6.438 -99.200 -91.000 TRP 38 1.040 -5.953 -9.346 0.167 -99.200 -91.000 TRP6 38 1.020 -3.951 -9.219 1.417 -99.200 -91.000 PHE 60 1.000 -13.047 -7.496 -13.936 -99.200 -91.000 HIS 91 0.900 -12.620 -19.081 -6.270 -99.200 -91.000 PHE 104 1.000 -9.801 5.875 5.970 -99.200 -91.000 TYR 121 0.840 -8.501 14.070 8.673 -99.200 -91.000 HIS 123 0.900 -12.987 11.752 12.327 -99.200 -91.000 HIS 125 0.900 -4.610 6.484 14.390 -99.200 -91.000 TRP 148 1.040 -7.419 -10.892 41.187 -99.200 -91.000 TRP6 148 1.020 -7.750 -9.420 43.010 -99.200 -91.000 TRP 154 1.040 -11.725 -7.025 45.852 -99.200 -91.000 TRP6 154 1.020 -10.658 -5.247 47.006 -99.200 -91.000 HIS 155 0.900 -20.148 -6.335 47.477 -99.200 -91.000 PHE 158 1.000 -21.719 0.818 38.562 -99.200 -91.000 PHE 174 1.000 -10.184 19.980 33.246 -99.200 -91.000 TYR 178 0.840 -24.931 20.658 39.437 -99.200 -91.000 PHE 179 1.000 -28.870 22.601 37.065 -99.200 -91.000 TYR 182 0.840 -19.524 29.075 39.988 -99.200 -91.000 TYR 184 0.840 -13.673 22.302 42.672 -99.200 -91.000 TYR 192 0.840 -17.817 11.370 46.496 -99.200 -91.000 PHE 198 1.000 -16.450 3.442 57.161 -99.200 -91.000 TRP 204 1.040 -14.917 -3.616 41.473 -99.200 -91.000 TRP6 204 1.020 -15.111 -3.044 39.157 -99.200 -91.000 PHE 210 1.000 -13.603 13.983 33.616 -99.200 -91.000 HIS 220 0.900 1.240 13.679 33.806 -99.200 -91.000 PHE 224 1.000 -6.538 9.226 35.247 -99.200 -91.000 TRP 225 1.040 -12.091 5.752 30.522 -99.200 -91.000 TRP6 225 1.020 -14.236 5.233 31.404 -99.200 -91.000 HIS 226 0.900 -8.030 7.085 39.318 -99.200 -91.000 TRP 233 1.040 -12.591 -5.065 57.958 -99.200 -91.000 TRP6 233 1.020 -13.213 -4.089 60.021 -99.200 -91.000 TRP 237 1.040 2.769 -2.994 55.628 -99.200 -91.000 TRP6 237 1.020 4.530 -1.872 54.500 -99.200 -91.000 TYR 249 0.840 -7.137 -13.091 36.121 -99.200 -91.000 PHE 265 1.000 0.423 -1.936 19.236 -99.200 -91.000 PHE 279 1.000 3.783 -7.135 40.484 -99.200 -91.000 TYR 284 0.840 11.557 9.285 48.923 -99.200 -91.000 TRP 300 1.040 14.428 10.546 52.781 -99.200 -91.000 TRP6 300 1.020 12.772 11.805 53.926 -99.200 -91.000 PHE 316 1.000 13.474 -2.327 40.786 -99.200 -91.000 PHE 320 1.000 10.310 -0.345 40.061 -99.200 -91.000 PHE 321 1.000 3.655 -3.254 44.920 -99.200 -91.000 TYR 323 0.840 8.620 -0.139 51.416 -99.200 -91.000 TYR 325 0.840 6.690 7.405 47.206 -99.200 -91.000 HIS 328 0.900 4.687 17.779 55.676 -99.200 -91.000 PHE 332 1.000 -7.165 15.313 51.688 -99.200 -91.000 TYR 333 0.840 -5.449 10.555 49.754 -99.200 -91.000 TYR 355 0.840 6.379 2.497 28.702 -99.200 -91.000 TYR 368 0.840 -12.924 14.870 63.632 -99.200 -91.000 TYR 385 0.840 -11.817 18.295 51.331 -99.200 -91.000 TRP 387 1.040 -18.117 14.538 51.756 -99.200 -91.000 TRP6 387 1.020 -17.278 12.489 50.903 -99.200 -91.000 TYR 388 0.840 -11.826 11.619 53.276 -99.200 -91.000 TYR 394 0.840 -21.267 10.056 62.830 -99.200 -91.000 HIS 399 0.900 -10.398 3.810 55.508 -99.200 -91.000 PHE 402 1.000 -5.248 -0.979 43.890 -99.200 -91.000 TRP 412 1.040 5.335 -2.086 31.052 -99.200 -91.000 TRP6 412 1.020 4.335 -3.842 32.300 -99.200 -91.000 HIS 418 0.900 1.347 11.438 24.422 -99.200 -91.000 TRP 421 1.040 -0.081 7.379 20.014 -99.200 -91.000 TRP6 421 1.020 -1.231 8.572 18.302 -99.200 -91.000 PHE 425 1.000 -13.071 9.263 19.074 -99.200 -91.000 TYR 433 0.840 -13.501 18.271 15.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x55A1 MET 1 HA -0.01 -0.09 0.17 -0.75 4.52 3.83 1x55A1 MET 1 HB2 0.00 -0.02 -0.00 -0.04 2.15 2.09 1x55A1 MET 1 HB3 0.00 -0.04 -0.07 -0.04 2.03 1.89 1x55A1 MET 1 HG2 -0.02 0.15 -0.53 -0.04 2.63 2.19 1x55A1 MET 1 HG3 -0.02 -0.04 -0.04 -0.04 2.56 2.42 1x55A1 MET 1 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 1x55A1 ILE 2 H -0.02 0.07 0.04 -0.55 8.25 7.79 1x55A1 ILE 2 HA -0.02 0.07 0.75 -0.75 4.18 4.22 1x55A1 ILE 2 HB -0.02 -0.01 0.07 -0.04 1.89 1.88 1x55A1 ILE 2 HG12 -0.04 0.08 -0.18 -0.04 1.49 1.31 1x55A1 ILE 2 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.16 1x55A1 ILE 2 HG23 -0.03 -0.01 0.04 -0.04 0.93 0.88 1x55A1 ILE 2 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.76 1x55A1 GLU 3 H -0.02 0.10 0.12 -0.55 8.60 8.25 1x55A1 GLU 3 HA -0.03 0.03 0.25 -0.75 4.29 3.79 1x55A1 GLU 3 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1x55A1 GLU 3 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1x55A1 GLU 3 HG2 -0.00 0.03 0.10 -0.04 2.34 2.42 1x55A1 GLU 3 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1x55A1 LYS 4 H -0.10 0.09 0.17 -0.55 8.42 8.03 1x55A1 LYS 4 HA -0.12 0.26 0.94 -0.75 4.32 4.65 1x55A1 LYS 4 HB2 -0.27 0.05 0.07 -0.04 1.87 1.69 1x55A1 LYS 4 HB3 -0.18 0.03 -0.03 -0.04 1.79 1.56 1x55A1 LYS 4 HG2 -0.22 0.00 0.04 -0.04 1.46 1.23 1x55A1 LYS 4 HG3 -0.60 -0.07 -0.16 -0.04 1.46 0.60 1x55A1 LYS 4 HD2 -0.27 0.03 0.01 -0.04 1.69 1.41 1x55A1 LYS 4 HD3 -0.39 -0.03 -0.02 -0.04 1.68 1.20 1x55A1 LYS 4 HE2 -1.57 -0.14 -0.18 -0.04 2.99 1.06 1x55A1 LYS 4 HE3 -0.46 0.14 -0.10 -0.04 2.99 2.53 1x55A1 VAL 5 H -0.14 0.76 0.30 -0.55 8.24 8.61 1x55A1 VAL 5 HA -0.03 0.11 0.79 -0.75 4.13 4.24 1x55A1 VAL 5 HB -0.06 -0.04 -0.01 -0.04 2.12 1.96 1x55A1 VAL 5 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.78 1x55A1 VAL 5 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1x55A1 TYR 6 H 0.17 0.16 0.05 -0.55 8.29 8.12 1x55A1 TYR 6 HA -0.01 0.13 0.63 -0.75 4.56 4.56 1x55A1 TYR 6 HB2 -0.01 0.03 0.04 -0.04 3.06 3.08 1x55A1 TYR 6 HB3 -0.01 -0.12 0.03 -0.04 2.98 2.84 1x55A1 TYR 6 HD2 0.01 -0.06 0.04 -0.04 7.15 7.10 1x55A1 TYR 6 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1x55A1 CYS 7 H 0.10 0.10 0.08 -0.55 8.50 8.23 1x55A1 CYS 7 HA -0.02 0.12 0.16 -0.75 4.58 4.09 1x55A1 CYS 7 HB2 0.02 -0.15 -0.15 -0.04 2.97 2.65 1x55A1 CYS 7 HB3 -0.04 0.06 -0.48 -0.04 2.97 2.47 1x55A1 GLN 8 H 0.06 -0.03 -0.38 -0.55 8.47 7.58 1x55A1 GLN 8 HA -0.03 0.15 0.28 -0.75 4.36 4.01 1x55A1 GLN 8 HB2 -0.02 0.05 0.06 -0.04 2.15 2.20 1x55A1 GLN 8 HB3 -0.01 0.18 0.03 -0.04 2.02 2.17 1x55A1 GLN 8 HG2 0.04 -0.20 -0.10 -0.04 2.40 2.09 1x55A1 GLN 8 HG3 0.00 0.06 -0.34 -0.04 2.39 2.08 1x55A1 GLN 8 HE21 -0.09 0.03 -0.03 -0.04 6.97 6.84 1x55A1 GLN 8 HE22 -0.07 -0.03 -0.07 -0.04 7.69 7.48 1x55A1 GLU 9 H 0.05 0.28 -0.60 -0.55 8.60 7.79 1x55A1 GLU 9 HA 0.01 0.11 0.47 -0.75 4.29 4.12 1x55A1 GLU 9 HB2 0.05 0.11 0.00 -0.04 2.09 2.22 1x55A1 GLU 9 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1x55A1 GLU 9 HG2 0.04 0.05 -0.04 -0.04 2.34 2.35 1x55A1 GLU 9 HG3 0.07 -0.10 -0.12 -0.04 2.34 2.15 1x55A1 VAL 10 H -0.02 0.42 -0.42 -0.55 8.24 7.68 1x55A1 VAL 10 HA -0.03 -0.02 0.40 -0.75 4.13 3.72 1x55A1 VAL 10 HB -0.06 0.15 0.09 -0.04 2.12 2.26 1x55A1 VAL 10 HG13 -0.06 -0.03 -0.33 -0.04 0.97 0.51 1x55A1 VAL 10 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1x55A1 LYS 11 H -0.03 0.20 0.19 -0.55 8.42 8.22 1x55A1 LYS 11 HA -0.04 0.34 0.72 -0.75 4.32 4.58 1x55A1 LYS 11 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.81 1x55A1 LYS 11 HB3 -0.02 -0.11 0.00 -0.04 1.79 1.62 1x55A1 LYS 11 HG2 -0.03 0.06 -0.10 -0.04 1.46 1.35 1x55A1 LYS 11 HG3 -0.03 0.05 -0.66 -0.04 1.46 0.79 1x55A1 LYS 11 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1x55A1 LYS 11 HD3 -0.02 -0.09 -0.03 -0.04 1.68 1.50 1x55A1 LYS 11 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1x55A1 LYS 11 HE3 -0.02 0.34 0.02 -0.04 2.99 3.29 1x55A1 PRO 12 HA -0.04 0.03 0.34 -0.51 4.44 4.26 1x55A1 PRO 12 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1x55A1 PRO 12 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.07 1x55A1 PRO 12 HG2 -0.02 0.01 0.09 -0.04 2.03 2.06 1x55A1 PRO 12 HG3 -0.03 0.17 0.09 -0.04 2.03 2.22 1x55A1 PRO 12 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1x55A1 PRO 12 HD3 -0.04 0.45 0.16 -0.04 3.65 4.19 1x55A1 GLU 13 H -0.02 0.13 -0.35 -0.55 8.60 7.81 1x55A1 GLU 13 HA -0.02 0.08 0.45 -0.75 4.29 4.05 1x55A1 GLU 13 HB2 -0.02 0.04 0.03 -0.04 2.09 2.10 1x55A1 GLU 13 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.01 1x55A1 GLU 13 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1x55A1 GLU 13 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 1x55A1 LEU 14 H -0.03 0.64 -0.32 -0.55 8.37 8.11 1x55A1 LEU 14 HA -0.02 0.17 0.74 -0.75 4.35 4.47 1x55A1 LEU 14 HB2 -0.03 0.08 0.06 -0.04 1.64 1.70 1x55A1 LEU 14 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.60 1x55A1 LEU 14 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 1x55A1 LEU 14 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1x55A1 LEU 14 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1x55A1 ASP 15 H -0.03 0.35 -0.38 -0.55 8.40 7.78 1x55A1 ASP 15 HA -0.06 -0.06 0.14 -0.75 4.63 3.90 1x55A1 ASP 15 HB2 -0.04 0.18 0.23 -0.04 2.71 3.04 1x55A1 ASP 15 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 1x55A1 GLY 16 H -0.07 0.74 0.36 -0.55 8.43 8.91 1x55A1 GLY 16 HA2 -0.05 -0.05 0.38 -0.51 4.01 3.78 1x55A1 GLY 16 HA3 -0.03 0.05 0.50 -0.51 4.01 4.01 1x55A1 LYS 17 H -0.04 0.56 -0.01 -0.55 8.42 8.38 1x55A1 LYS 17 HA -0.02 0.10 0.85 -0.75 4.32 4.49 1x55A1 LYS 17 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 1x55A1 LYS 17 HB3 -0.02 0.02 0.07 -0.04 1.79 1.81 1x55A1 LYS 17 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.18 1x55A1 LYS 17 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.40 1x55A1 LYS 17 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 1x55A1 LYS 17 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 1x55A1 LYS 17 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1x55A1 LYS 17 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1x55A1 LYS 18 H -0.02 0.12 0.20 -0.55 8.42 8.17 1x55A1 LYS 18 HA -0.02 0.23 0.79 -0.75 4.32 4.56 1x55A1 LYS 18 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.92 1x55A1 LYS 18 HB3 -0.02 0.01 0.01 -0.04 1.79 1.76 1x55A1 LYS 18 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.38 1x55A1 LYS 18 HG3 -0.01 0.01 0.08 -0.04 1.46 1.49 1x55A1 LYS 18 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1x55A1 LYS 18 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1x55A1 LYS 18 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1x55A1 LYS 18 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1x55A1 VAL 19 H -0.03 0.69 0.41 -0.55 8.24 8.77 1x55A1 VAL 19 HA -0.03 0.18 0.71 -0.75 4.13 4.23 1x55A1 VAL 19 HB -0.04 -0.04 -0.05 -0.04 2.12 1.95 1x55A1 VAL 19 HG13 -0.03 0.03 -0.29 -0.04 0.97 0.63 1x55A1 VAL 19 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.64 1x55A1 ARG 20 H -0.05 0.21 0.09 -0.55 8.46 8.15 1x55A1 ARG 20 HA -0.05 0.26 0.97 -0.75 4.34 4.76 1x55A1 ARG 20 HB2 -0.05 -0.03 -0.01 -0.04 1.90 1.77 1x55A1 ARG 20 HB3 -0.07 0.07 0.23 -0.04 1.80 1.99 1x55A1 ARG 20 HG2 -0.09 -0.02 -0.21 -0.04 1.67 1.32 1x55A1 ARG 20 HG3 -0.06 -0.01 -0.10 -0.04 1.67 1.45 1x55A1 ARG 20 HD2 -0.04 -0.07 -0.08 -0.04 3.22 2.99 1x55A1 ARG 20 HD3 -0.05 0.16 -0.10 -0.04 3.22 3.18 1x55A1 LEU 21 H -0.07 0.64 0.23 -0.55 8.37 8.63 1x55A1 LEU 21 HA -0.12 0.24 0.86 -0.75 4.35 4.58 1x55A1 LEU 21 HB2 -0.07 -0.07 -0.01 -0.04 1.64 1.44 1x55A1 LEU 21 HB3 -0.08 0.00 -0.06 -0.04 1.64 1.47 1x55A1 LEU 21 HG -0.05 0.01 -0.14 -0.04 1.64 1.42 1x55A1 LEU 21 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1x55A1 LEU 21 HD23 -0.06 0.00 -0.22 -0.04 0.89 0.57 1x55A1 ALA 22 H -0.18 0.28 0.15 -0.55 8.40 8.10 1x55A1 ALA 22 HA -0.22 0.25 0.88 -0.75 4.34 4.51 1x55A1 ALA 22 HB3 -0.21 0.00 0.02 -0.04 1.41 1.18 1x55A1 GLY 23 H -0.42 0.63 0.32 -0.55 8.43 8.42 1x55A1 GLY 23 HA2 -1.10 0.01 0.46 -0.51 4.01 2.87 1x55A1 GLY 23 HA3 -0.19 0.15 0.55 -0.51 4.01 4.01 1x55A1 TRP 24 H 0.26 0.63 0.37 -0.55 7.97 8.68 1x55A1 TRP 24 HA -0.01 0.39 0.97 -0.75 4.62 5.22 1x55A1 TRP 24 HB2 -0.00 -0.01 0.06 -0.04 3.23 3.24 1x55A1 TRP 24 HB3 -0.05 -0.01 -0.05 -0.04 3.23 3.08 1x55A1 TRP 24 HD1 -0.04 0.31 -0.16 -0.04 7.22 7.29 1x55A1 TRP 24 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1x55A1 TRP 24 HE3 0.01 0.16 0.09 -0.04 7.59 7.81 1x55A1 TRP 24 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 1x55A1 TRP 24 HZ3 0.03 -0.11 0.07 -0.04 7.13 7.08 1x55A1 TRP 24 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 1x55A1 VAL 25 H 0.14 0.57 0.20 -0.55 8.24 8.60 1x55A1 VAL 25 HA 0.15 0.07 0.57 -0.75 4.13 4.16 1x55A1 VAL 25 HB 0.06 0.05 0.14 -0.04 2.12 2.32 1x55A1 VAL 25 HG13 0.05 0.03 -0.36 -0.04 0.97 0.65 1x55A1 VAL 25 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1x55A1 TYR 26 H 0.30 0.84 0.55 -0.55 8.29 9.44 1x55A1 TYR 26 HA 0.07 0.12 0.88 -0.75 4.56 4.88 1x55A1 TYR 26 HB2 0.17 -0.04 0.03 -0.04 3.06 3.17 1x55A1 TYR 26 HB3 0.30 -0.05 0.03 -0.04 2.98 3.21 1x55A1 TYR 26 HD2 0.24 -0.01 -0.06 -0.04 7.15 7.28 1x55A1 TYR 26 HE2 0.13 -0.00 0.02 -0.04 6.85 6.95 1x55A1 THR 27 H 0.24 0.31 0.34 -0.55 8.28 8.62 1x55A1 THR 27 HA -0.10 0.16 0.52 -0.75 4.39 4.21 1x55A1 THR 27 HB -0.24 0.01 0.07 -0.04 4.32 4.12 1x55A1 THR 27 HG23 -0.13 0.01 -0.17 -0.04 1.22 0.88 1x55A1 ASN 28 H -0.10 0.27 0.11 -0.55 8.53 8.27 1x55A1 ASN 28 HA -0.01 0.20 0.94 -0.75 4.76 5.14 1x55A1 ASN 28 HB2 -0.01 0.05 -0.10 -0.04 2.88 2.77 1x55A1 ASN 28 HB3 -0.05 -0.04 0.17 -0.04 2.79 2.83 1x55A1 ASN 28 HD21 -0.06 0.21 0.09 -0.04 7.03 7.24 1x55A1 ASN 28 HD22 -0.03 0.50 0.12 -0.04 7.74 8.28 1x55A1 MET 29 H -0.02 0.68 0.29 -0.55 8.47 8.87 1x55A1 MET 29 HA -0.09 0.15 0.84 -0.75 4.52 4.66 1x55A1 MET 29 HB2 -0.15 0.07 0.01 -0.04 2.15 2.05 1x55A1 MET 29 HB3 -0.17 0.02 -0.07 -0.04 2.03 1.78 1x55A1 MET 29 HG2 -0.12 0.07 0.07 -0.04 2.63 2.60 1x55A1 MET 29 HG3 -0.18 -0.03 -0.16 -0.04 2.56 2.15 1x55A1 MET 29 HE3 -0.44 -0.01 -0.10 -0.04 2.10 1.51 1x55A1 ARG 30 H -0.08 0.17 0.15 -0.55 8.46 8.14 1x55A1 ARG 30 HA -0.05 0.21 0.86 -0.75 4.34 4.61 1x55A1 ARG 30 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.88 1x55A1 ARG 30 HB3 -0.06 -0.05 0.16 -0.04 1.80 1.81 1x55A1 ARG 30 HG2 -0.03 0.09 -0.26 -0.04 1.67 1.43 1x55A1 ARG 30 HG3 0.03 0.03 -0.17 -0.04 1.67 1.52 1x55A1 ARG 30 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 1x55A1 ARG 30 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1x55A1 VAL 31 H -0.18 0.66 0.19 -0.55 8.24 8.36 1x55A1 VAL 31 HA -0.24 0.12 0.80 -0.75 4.13 4.05 1x55A1 VAL 31 HB -1.40 -0.04 0.04 -0.04 2.12 0.68 1x55A1 VAL 31 HG13 -0.43 -0.01 -0.13 -0.04 0.97 0.36 1x55A1 VAL 31 HG23 -0.65 0.03 -0.23 -0.04 0.95 0.05 1x55A1 GLY 32 H -0.10 0.16 0.07 -0.55 8.43 8.01 1x55A1 GLY 32 HA2 -0.03 0.06 0.31 -0.51 4.01 3.83 1x55A1 GLY 32 HA3 -0.03 -0.00 0.62 -0.51 4.01 4.08 1x55A1 LYS 33 H 0.01 0.10 0.19 -0.55 8.42 8.16 1x55A1 LYS 33 HA 0.05 0.18 0.64 -0.75 4.32 4.43 1x55A1 LYS 33 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1x55A1 LYS 33 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.86 1x55A1 LYS 33 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1x55A1 LYS 33 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1x55A1 LYS 33 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.62 1x55A1 LYS 33 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1x55A1 LYS 33 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1x55A1 LYS 33 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1x55A1 LYS 34 H 0.05 0.45 -0.22 -0.55 8.42 8.14 1x55A1 LYS 34 HA 0.28 0.13 0.79 -0.75 4.32 4.76 1x55A1 LYS 34 HB2 0.25 0.12 0.04 -0.04 1.87 2.24 1x55A1 LYS 34 HB3 0.29 0.03 -0.06 -0.04 1.79 2.01 1x55A1 LYS 34 HG2 0.08 -0.07 -0.09 -0.04 1.46 1.34 1x55A1 LYS 34 HG3 0.07 -0.14 -0.13 -0.04 1.46 1.22 1x55A1 LYS 34 HD2 0.16 0.04 -0.05 -0.04 1.69 1.80 1x55A1 LYS 34 HD3 0.08 0.01 -0.12 -0.04 1.68 1.61 1x55A1 LYS 34 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1x55A1 LYS 34 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 1x55A1 ILE 35 H 0.32 0.59 0.33 -0.55 8.25 8.93 1x55A1 ILE 35 HA 0.08 0.18 0.94 -0.75 4.18 4.63 1x55A1 ILE 35 HB -0.00 -0.03 0.16 -0.04 1.89 1.97 1x55A1 ILE 35 HG12 -0.16 0.03 -0.13 -0.04 1.49 1.19 1x55A1 ILE 35 HG13 -0.19 -0.06 -0.20 -0.04 1.21 0.72 1x55A1 ILE 35 HG23 -0.02 0.00 -0.32 -0.04 0.93 0.55 1x55A1 ILE 35 HD13 -0.73 0.00 -0.15 -0.04 0.88 -0.05 1x55A1 PHE 36 H 0.23 0.85 0.29 -0.55 8.34 9.15 1x55A1 PHE 36 HA 0.09 0.17 0.87 -0.75 4.62 5.01 1x55A1 PHE 36 HB2 -0.00 0.12 0.18 -0.04 3.15 3.41 1x55A1 PHE 36 HB3 0.13 -0.03 -0.07 -0.04 3.06 3.05 1x55A1 PHE 36 HD2 0.13 -0.06 -0.39 -0.04 7.28 6.92 1x55A1 PHE 36 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.27 1x55A1 PHE 36 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 1x55A1 LEU 37 H 0.14 0.69 0.30 -0.55 8.37 8.96 1x55A1 LEU 37 HA 0.13 0.30 1.15 -0.75 4.35 5.17 1x55A1 LEU 37 HB2 0.09 -0.05 0.15 -0.04 1.64 1.78 1x55A1 LEU 37 HB3 0.10 0.02 -0.05 -0.04 1.64 1.67 1x55A1 LEU 37 HG 0.05 -0.04 -0.12 -0.04 1.64 1.48 1x55A1 LEU 37 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1x55A1 LEU 37 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 1x55A1 TRP 38 H 0.30 0.57 0.28 -0.55 7.97 8.58 1x55A1 TRP 38 HA 0.05 0.23 0.86 -0.75 4.62 5.01 1x55A1 TRP 38 HB2 0.18 -0.09 0.19 -0.04 3.23 3.47 1x55A1 TRP 38 HB3 0.13 0.02 -0.08 -0.04 3.23 3.25 1x55A1 TRP 38 HD1 0.08 -0.06 -0.38 -0.04 7.22 6.82 1x55A1 TRP 38 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.20 1x55A1 TRP 38 HE3 0.22 -0.01 -0.09 -0.04 7.59 7.67 1x55A1 TRP 38 HZ2 0.09 0.02 -0.04 -0.04 7.44 7.47 1x55A1 TRP 38 HZ3 0.10 0.02 -0.05 -0.04 7.13 7.17 1x55A1 TRP 38 HH2 0.06 0.02 -0.03 -0.04 7.19 7.19 1x55A1 ILE 39 H 0.11 0.65 0.35 -0.55 8.25 8.81 1x55A1 ILE 39 HA 0.15 0.18 0.72 -0.75 4.18 4.48 1x55A1 ILE 39 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1x55A1 ILE 39 HG12 0.07 0.13 -0.13 -0.04 1.49 1.52 1x55A1 ILE 39 HG13 0.01 -0.05 -0.16 -0.04 1.21 0.97 1x55A1 ILE 39 HG23 -0.01 -0.00 -0.34 -0.04 0.93 0.54 1x55A1 ILE 39 HD13 0.05 0.00 -0.32 -0.04 0.88 0.58 1x55A1 ARG 40 H 0.22 0.75 0.39 -0.55 8.46 9.27 1x55A1 ARG 40 HA 0.04 0.29 1.18 -0.75 4.34 5.10 1x55A1 ARG 40 HB2 0.03 0.10 0.13 -0.04 1.90 2.11 1x55A1 ARG 40 HB3 0.09 -0.09 0.06 -0.04 1.80 1.83 1x55A1 ARG 40 HG2 0.30 0.07 -0.01 -0.04 1.67 1.99 1x55A1 ARG 40 HG3 0.34 -0.11 -0.05 -0.04 1.67 1.80 1x55A1 ARG 40 HD2 0.07 0.08 -0.04 -0.04 3.22 3.30 1x55A1 ARG 40 HD3 0.25 -0.02 -0.01 -0.04 3.22 3.40 1x55A1 ASP 41 H 0.09 0.48 0.39 -0.55 8.40 8.82 1x55A1 ASP 41 HA 0.44 0.20 0.46 -0.75 4.63 4.98 1x55A1 ASP 41 HB2 0.23 0.00 0.36 -0.04 2.71 3.26 1x55A1 ASP 41 HB3 0.09 0.20 0.20 -0.04 2.70 3.16 1x55A1 SER 42 H 0.26 0.17 0.20 -0.55 8.46 8.54 1x55A1 SER 42 HA 0.07 0.20 0.44 -0.75 4.49 4.45 1x55A1 SER 42 HB2 0.06 0.07 0.13 -0.04 3.95 4.17 1x55A1 SER 42 HB3 0.14 0.03 0.15 -0.04 3.93 4.21 1x55A1 THR 43 H 0.12 -0.12 -0.32 -0.55 8.28 7.41 1x55A1 THR 43 HA 0.00 0.32 0.89 -0.75 4.39 4.84 1x55A1 THR 43 HB -0.00 0.09 0.09 -0.04 4.32 4.46 1x55A1 THR 43 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1x55A1 GLY 44 H 0.02 0.18 0.04 -0.55 8.43 8.14 1x55A1 GLY 44 HA2 -0.07 0.11 0.21 -0.51 4.01 3.76 1x55A1 GLY 44 HA3 -0.06 0.15 0.61 -0.51 4.01 4.21 1x55A1 ILE 45 H -0.16 0.28 0.14 -0.55 8.25 7.97 1x55A1 ILE 45 HA -0.10 0.36 1.01 -0.75 4.18 4.70 1x55A1 ILE 45 HB -0.33 -0.00 0.04 -0.04 1.89 1.55 1x55A1 ILE 45 HG12 -0.25 0.04 -0.15 -0.04 1.49 1.08 1x55A1 ILE 45 HG13 -0.22 -0.14 -0.46 -0.04 1.21 0.35 1x55A1 ILE 45 HG23 -0.15 -0.01 -0.25 -0.04 0.93 0.48 1x55A1 ILE 45 HD13 -0.70 0.01 -0.06 -0.04 0.88 0.09 1x55A1 VAL 46 H -0.10 0.56 0.33 -0.55 8.24 8.48 1x55A1 VAL 46 HA -0.24 0.29 0.99 -0.75 4.13 4.42 1x55A1 VAL 46 HB -0.07 -0.06 0.04 -0.04 2.12 2.00 1x55A1 VAL 46 HG13 -0.08 -0.00 -0.30 -0.04 0.97 0.55 1x55A1 VAL 46 HG23 -0.08 -0.00 -0.14 -0.04 0.95 0.68 1x55A1 GLN 47 H -0.25 0.32 0.20 -0.55 8.47 8.19 1x55A1 GLN 47 HA 0.03 0.10 0.62 -0.75 4.36 4.35 1x55A1 GLN 47 HB2 -0.25 0.03 0.09 -0.04 2.15 1.97 1x55A1 GLN 47 HB3 -0.14 0.03 0.22 -0.04 2.02 2.09 1x55A1 GLN 47 HG2 -0.26 -0.07 -0.24 -0.04 2.40 1.79 1x55A1 GLN 47 HG3 0.06 0.02 -0.16 -0.04 2.39 2.28 1x55A1 GLN 47 HE21 0.20 0.03 -0.13 -0.04 6.97 7.03 1x55A1 GLN 47 HE22 -0.11 -0.04 -0.11 -0.04 7.69 7.39 1x55A1 ALA 48 H 0.09 0.76 0.37 -0.55 8.40 9.08 1x55A1 ALA 48 HA -0.02 0.15 0.99 -0.75 4.34 4.70 1x55A1 ALA 48 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1x55A1 VAL 49 H -0.04 0.80 0.35 -0.55 8.24 8.80 1x55A1 VAL 49 HA -0.13 0.20 0.79 -0.75 4.13 4.24 1x55A1 VAL 49 HB -0.19 -0.01 0.13 -0.04 2.12 2.01 1x55A1 VAL 49 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.61 1x55A1 VAL 49 HG23 -0.67 0.01 -0.17 -0.04 0.95 0.07 1x55A1 VAL 50 H 0.13 0.84 0.36 -0.55 8.24 9.02 1x55A1 VAL 50 HA 0.08 0.14 0.85 -0.75 4.13 4.44 1x55A1 VAL 50 HB 0.12 0.01 0.21 -0.04 2.12 2.41 1x55A1 VAL 50 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 1x55A1 VAL 50 HG23 0.05 0.03 -0.18 -0.04 0.95 0.82 1x55A1 ALA 51 H 0.06 0.30 0.17 -0.55 8.40 8.39 1x55A1 ALA 51 HA 0.07 0.18 0.91 -0.75 4.34 4.75 1x55A1 ALA 51 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 1x55A1 LYS 52 H -0.52 0.30 0.16 -0.55 8.42 7.81 1x55A1 LYS 52 HA -0.41 0.10 0.29 -0.75 4.32 3.55 1x55A1 LYS 52 HB2 -1.87 0.13 0.13 -0.04 1.87 0.21 1x55A1 LYS 52 HB3 -0.52 -0.00 0.07 -0.04 1.79 1.30 1x55A1 LYS 52 HG2 -0.25 -0.03 -0.19 -0.04 1.46 0.94 1x55A1 LYS 52 HG3 -0.36 -0.01 -0.11 -0.04 1.46 0.94 1x55A1 LYS 52 HD2 -0.55 0.08 -0.01 -0.04 1.69 1.16 1x55A1 LYS 52 HD3 -0.23 0.01 -0.03 -0.04 1.68 1.39 1x55A1 LYS 52 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1x55A1 LYS 52 HE3 0.12 0.00 -0.01 -0.04 2.99 3.05 1x55A1 ASN 53 H -0.17 0.10 -0.17 -0.55 8.53 7.75 1x55A1 ASN 53 HA -0.08 0.11 0.39 -0.75 4.76 4.42 1x55A1 ASN 53 HB2 -0.05 0.06 0.12 -0.04 2.88 2.97 1x55A1 ASN 53 HB3 -0.09 -0.01 0.06 -0.04 2.79 2.71 1x55A1 ASN 53 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1x55A1 ASN 53 HD22 -0.04 0.02 0.00 -0.04 7.74 7.67 1x55A1 VAL 54 H -0.05 0.19 -0.56 -0.55 8.24 7.27 1x55A1 VAL 54 HA -0.01 0.17 0.83 -0.75 4.13 4.36 1x55A1 VAL 54 HB 0.00 -0.01 0.18 -0.04 2.12 2.26 1x55A1 VAL 54 HG13 0.02 0.03 -0.01 -0.04 0.97 0.96 1x55A1 VAL 54 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.79 1x55A1 VAL 55 H 0.01 0.40 0.16 -0.55 8.24 8.26 1x55A1 VAL 55 HA 0.02 0.27 0.66 -0.75 4.13 4.33 1x55A1 VAL 55 HB 0.06 -0.08 0.02 -0.04 2.12 2.08 1x55A1 VAL 55 HG13 0.05 0.02 -0.20 -0.04 0.97 0.81 1x55A1 VAL 55 HG23 0.15 0.07 -0.22 -0.04 0.95 0.91 1x55A1 GLY 56 H -0.01 0.38 -0.06 -0.55 8.43 8.19 1x55A1 GLY 56 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1x55A1 GLY 56 HA3 0.01 0.11 0.55 -0.51 4.01 4.17 1x55A1 GLU 57 H 0.01 0.18 0.17 -0.55 8.60 8.42 1x55A1 GLU 57 HA 0.09 0.08 0.21 -0.75 4.29 3.90 1x55A1 GLU 57 HB2 0.03 0.00 0.14 -0.04 2.09 2.22 1x55A1 GLU 57 HB3 0.05 0.05 0.01 -0.04 1.99 2.06 1x55A1 GLU 57 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 1x55A1 GLU 57 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1x55A1 GLU 58 H 0.04 0.11 -0.06 -0.55 8.60 8.14 1x55A1 GLU 58 HA 0.04 0.10 0.36 -0.75 4.29 4.03 1x55A1 GLU 58 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 1x55A1 GLU 58 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 1x55A1 GLU 58 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 1x55A1 GLU 58 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 1x55A1 THR 59 H 0.06 0.19 -0.18 -0.55 8.28 7.80 1x55A1 THR 59 HA 0.03 0.07 0.45 -0.75 4.39 4.19 1x55A1 THR 59 HB 0.07 0.16 -0.04 -0.04 4.32 4.47 1x55A1 THR 59 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1x55A1 PHE 60 H 0.20 0.52 -0.27 -0.55 8.34 8.24 1x55A1 PHE 60 HA 0.01 0.02 0.32 -0.75 4.62 4.21 1x55A1 PHE 60 HB2 0.01 0.09 -0.00 -0.04 3.15 3.20 1x55A1 PHE 60 HB3 0.00 0.05 0.05 -0.04 3.06 3.12 1x55A1 PHE 60 HD2 0.01 0.00 -0.21 -0.04 7.28 7.04 1x55A1 PHE 60 HE2 0.02 0.09 0.04 -0.04 7.38 7.48 1x55A1 PHE 60 HZ 0.01 0.20 -0.01 -0.04 7.32 7.48 1x55A1 GLU 61 H 0.13 0.62 -0.14 -0.55 8.60 8.66 1x55A1 GLU 61 HA -0.05 0.02 0.43 -0.75 4.29 3.94 1x55A1 GLU 61 HB2 0.04 0.11 0.14 -0.04 2.09 2.34 1x55A1 GLU 61 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1x55A1 GLU 61 HG2 0.11 0.12 0.09 -0.04 2.34 2.62 1x55A1 GLU 61 HG3 0.05 -0.05 0.00 -0.04 2.34 2.30 1x55A1 LYS 62 H 0.01 0.43 -0.22 -0.55 8.42 8.08 1x55A1 LYS 62 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1x55A1 LYS 62 HB2 0.00 0.10 0.16 -0.04 1.87 2.09 1x55A1 LYS 62 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.64 1x55A1 LYS 62 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1x55A1 LYS 62 HG3 0.01 0.19 0.06 -0.04 1.46 1.68 1x55A1 LYS 62 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1x55A1 LYS 62 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1x55A1 LYS 62 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.79 1x55A1 LYS 62 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1x55A1 ALA 63 H -0.06 0.53 -0.23 -0.55 8.40 8.09 1x55A1 ALA 63 HA -0.05 0.00 0.33 -0.75 4.34 3.87 1x55A1 ALA 63 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 1x55A1 LYS 64 H -0.19 0.35 -0.34 -0.55 8.42 7.68 1x55A1 LYS 64 HA -0.16 -0.00 0.36 -0.75 4.32 3.76 1x55A1 LYS 64 HB2 -0.12 0.22 0.10 -0.04 1.87 2.03 1x55A1 LYS 64 HB3 -0.10 -0.05 -0.03 -0.04 1.79 1.56 1x55A1 LYS 64 HG2 -0.25 -0.05 -0.01 -0.04 1.46 1.10 1x55A1 LYS 64 HG3 -0.49 0.13 0.01 -0.04 1.46 1.07 1x55A1 LYS 64 HD2 -0.08 0.01 0.00 -0.04 1.69 1.57 1x55A1 LYS 64 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.51 1x55A1 LYS 64 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.80 1x55A1 LYS 64 HE3 -0.28 -0.01 -0.14 -0.04 2.99 2.51 1x55A1 LYS 65 H -0.06 0.34 -0.48 -0.55 8.42 7.67 1x55A1 LYS 65 HA -0.03 0.11 0.48 -0.75 4.32 4.11 1x55A1 LYS 65 HB2 -0.02 0.12 0.08 -0.04 1.87 2.01 1x55A1 LYS 65 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.74 1x55A1 LYS 65 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 1x55A1 LYS 65 HG3 -0.03 0.14 -0.02 -0.04 1.46 1.51 1x55A1 LYS 65 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1x55A1 LYS 65 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1x55A1 LYS 65 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.01 1x55A1 LYS 65 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 1x55A1 LEU 66 H -0.04 0.37 -0.47 -0.55 8.37 7.68 1x55A1 LEU 66 HA -0.01 -0.07 0.48 -0.75 4.35 4.00 1x55A1 LEU 66 HB2 -0.01 0.07 0.14 -0.04 1.64 1.79 1x55A1 LEU 66 HB3 0.00 -0.02 0.02 -0.04 1.64 1.59 1x55A1 LEU 66 HG -0.03 0.16 0.03 -0.04 1.64 1.75 1x55A1 LEU 66 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1x55A1 LEU 66 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.69 1x55A1 GLY 67 H 0.00 0.23 0.36 -0.55 8.43 8.48 1x55A1 GLY 67 HA2 -0.02 0.09 0.73 -0.51 4.01 4.30 1x55A1 GLY 67 HA3 -0.00 0.06 0.51 -0.51 4.01 4.08 1x55A1 ARG 68 H -0.02 0.10 0.10 -0.55 8.46 8.08 1x55A1 ARG 68 HA -0.04 0.17 0.30 -0.75 4.34 4.02 1x55A1 ARG 68 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.86 1x55A1 ARG 68 HB3 -0.11 0.07 0.04 -0.04 1.80 1.76 1x55A1 ARG 68 HG2 -0.14 0.26 -0.00 -0.04 1.67 1.75 1x55A1 ARG 68 HG3 -0.07 -0.10 0.08 -0.04 1.67 1.54 1x55A1 ARG 68 HD2 -0.17 0.07 0.08 -0.04 3.22 3.16 1x55A1 ARG 68 HD3 -0.12 -0.07 0.09 -0.04 3.22 3.08 1x55A1 GLU 69 H -0.03 0.74 0.30 -0.55 8.60 9.07 1x55A1 GLU 69 HA 0.02 0.01 0.30 -0.75 4.29 3.87 1x55A1 GLU 69 HB2 -0.40 0.10 0.09 -0.04 2.09 1.84 1x55A1 GLU 69 HB3 -0.33 -0.04 0.15 -0.04 1.99 1.74 1x55A1 GLU 69 HG2 -0.85 -0.02 -0.23 -0.04 2.34 1.20 1x55A1 GLU 69 HG3 -2.56 -0.02 -0.06 -0.04 2.34 -0.34 1x55A1 SER 70 H 0.04 0.48 -0.25 -0.55 8.46 8.18 1x55A1 SER 70 HA 0.07 0.17 0.63 -0.75 4.49 4.60 1x55A1 SER 70 HB2 0.03 -0.05 0.11 -0.04 3.95 4.00 1x55A1 SER 70 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 1x55A1 SER 71 H 0.06 0.41 0.39 -0.55 8.46 8.78 1x55A1 SER 71 HA -0.35 0.29 0.93 -0.75 4.49 4.60 1x55A1 SER 71 HB2 -0.27 0.01 0.10 -0.04 3.95 3.75 1x55A1 SER 71 HB3 0.04 0.08 0.13 -0.04 3.93 4.14 1x55A1 VAL 72 H -0.34 0.77 0.43 -0.55 8.24 8.55 1x55A1 VAL 72 HA -0.11 0.12 1.13 -0.75 4.13 4.52 1x55A1 VAL 72 HB -0.07 0.03 -0.17 -0.04 2.12 1.87 1x55A1 VAL 72 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.51 1x55A1 VAL 72 HG23 -0.08 0.00 -0.24 -0.04 0.95 0.59 1x55A1 ILE 73 H -0.09 0.72 0.36 -0.55 8.25 8.69 1x55A1 ILE 73 HA -0.13 0.28 0.97 -0.75 4.18 4.55 1x55A1 ILE 73 HB -0.07 -0.11 0.14 -0.04 1.89 1.82 1x55A1 ILE 73 HG12 -0.10 -0.05 -0.11 -0.04 1.49 1.19 1x55A1 ILE 73 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.06 1x55A1 ILE 73 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 1x55A1 ILE 73 HD13 -0.16 0.06 -0.00 -0.04 0.88 0.74 1x55A1 VAL 74 H -0.08 0.69 0.17 -0.55 8.24 8.47 1x55A1 VAL 74 HA -0.03 0.25 1.04 -0.75 4.13 4.63 1x55A1 VAL 74 HB -0.05 -0.07 0.01 -0.04 2.12 1.98 1x55A1 VAL 74 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 1x55A1 VAL 74 HG23 -0.03 -0.00 -0.30 -0.04 0.95 0.57 1x55A1 GLU 75 H -0.02 0.52 0.30 -0.55 8.60 8.85 1x55A1 GLU 75 HA -0.03 0.39 1.29 -0.75 4.29 5.19 1x55A1 GLU 75 HB2 -0.02 -0.09 0.14 -0.04 2.09 2.08 1x55A1 GLU 75 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1x55A1 GLU 75 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1x55A1 GLU 75 HG3 -0.03 -0.07 -0.21 -0.04 2.34 1.98 1x55A1 GLY 76 H -0.02 0.65 0.37 -0.55 8.43 8.89 1x55A1 GLY 76 HA2 0.01 0.03 0.56 -0.51 4.01 4.10 1x55A1 GLY 76 HA3 0.01 0.07 0.19 -0.51 4.01 3.77 1x55A1 ILE 77 H 0.02 0.49 0.24 -0.55 8.25 8.45 1x55A1 ILE 77 HA -0.03 0.34 0.86 -0.75 4.18 4.59 1x55A1 ILE 77 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 1x55A1 ILE 77 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 1x55A1 ILE 77 HG13 -0.02 0.05 -0.24 -0.04 1.21 0.95 1x55A1 ILE 77 HG23 -0.06 0.03 -0.23 -0.04 0.93 0.62 1x55A1 ILE 77 HD13 0.00 -0.06 -0.11 -0.04 0.88 0.68 1x55A1 VAL 78 H -0.06 0.70 0.26 -0.55 8.24 8.59 1x55A1 VAL 78 HA -0.09 0.18 0.58 -0.75 4.13 4.04 1x55A1 VAL 78 HB -0.06 0.13 -0.06 -0.04 2.12 2.09 1x55A1 VAL 78 HG13 -0.06 -0.01 -0.39 -0.04 0.97 0.47 1x55A1 VAL 78 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1x55A1 LYS 79 H -0.16 0.77 0.32 -0.55 8.42 8.80 1x55A1 LYS 79 HA -0.15 0.05 0.83 -0.75 4.32 4.30 1x55A1 LYS 79 HB2 -0.56 0.03 -0.05 -0.04 1.87 1.25 1x55A1 LYS 79 HB3 -0.52 -0.03 0.05 -0.04 1.79 1.24 1x55A1 LYS 79 HG2 -0.10 0.22 -0.28 -0.04 1.46 1.26 1x55A1 LYS 79 HG3 -0.15 -0.02 0.00 -0.04 1.46 1.26 1x55A1 LYS 79 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 1x55A1 LYS 79 HD3 0.03 -0.06 -0.12 -0.04 1.68 1.49 1x55A1 LYS 79 HE2 0.03 0.06 -0.20 -0.04 2.99 2.84 1x55A1 LYS 79 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 1x55A1 ALA 80 H -0.07 0.12 0.14 -0.55 8.40 8.05 1x55A1 ALA 80 HA -0.04 0.20 0.78 -0.75 4.34 4.52 1x55A1 ALA 80 HB3 -0.03 0.05 0.20 -0.04 1.41 1.58 1x55A1 ASP 81 H -0.02 0.69 0.02 -0.55 8.40 8.54 1x55A1 ASP 81 HA 0.01 0.05 0.55 -0.75 4.63 4.48 1x55A1 ASP 81 HB2 0.02 0.15 -0.31 -0.04 2.71 2.52 1x55A1 ASP 81 HB3 0.02 -0.04 -0.05 -0.04 2.70 2.58 1x55A1 GLU 82 H 0.01 0.18 0.10 -0.55 8.60 8.34 1x55A1 GLU 82 HA 0.00 0.11 0.36 -0.75 4.29 4.01 1x55A1 GLU 82 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1x55A1 GLU 82 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1x55A1 GLU 82 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1x55A1 GLU 82 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1x55A1 ARG 83 H 0.04 -0.06 -0.52 -0.55 8.46 7.37 1x55A1 ARG 83 HA 0.05 0.16 0.57 -0.75 4.34 4.37 1x55A1 ARG 83 HB2 0.06 -0.03 -0.01 -0.04 1.90 1.88 1x55A1 ARG 83 HB3 0.08 -0.04 -0.05 -0.04 1.80 1.75 1x55A1 ARG 83 HG2 0.11 -0.03 -0.07 -0.04 1.67 1.63 1x55A1 ARG 83 HG3 0.14 0.02 -0.22 -0.04 1.67 1.56 1x55A1 ARG 83 HD2 0.07 0.06 0.09 -0.04 3.22 3.40 1x55A1 ARG 83 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.21 1x55A1 ALA 84 H 0.03 0.25 -0.22 -0.55 8.40 7.91 1x55A1 ALA 84 HA 0.07 0.10 0.47 -0.75 4.34 4.23 1x55A1 ALA 84 HB3 -0.02 0.00 -0.15 -0.04 1.41 1.20 1x55A1 PRO 85 HA -0.12 0.03 0.54 -0.51 4.44 4.37 1x55A1 PRO 85 HB2 -0.44 0.06 0.12 -0.04 2.28 1.98 1x55A1 PRO 85 HB3 -0.45 0.05 0.09 -0.04 2.02 1.66 1x55A1 PRO 85 HG2 -1.11 -0.02 0.03 -0.04 2.03 0.88 1x55A1 PRO 85 HG3 -0.35 0.07 0.07 -0.04 2.03 1.78 1x55A1 PRO 85 HD2 -0.16 0.03 0.19 -0.04 3.68 3.70 1x55A1 PRO 85 HD3 0.07 0.16 0.19 -0.04 3.65 4.03 1x55A1 GLY 86 H -0.09 0.13 0.23 -0.55 8.43 8.15 1x55A1 GLY 86 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 1x55A1 GLY 86 HA3 -0.09 0.20 0.57 -0.51 4.01 4.18 1x55A1 GLY 87 H -0.05 0.49 -0.29 -0.55 8.43 8.04 1x55A1 GLY 87 HA2 -0.02 0.14 0.21 -0.51 4.01 3.84 1x55A1 GLY 87 HA3 -0.03 -0.03 0.41 -0.51 4.01 3.85 1x55A1 ALA 88 H -0.06 0.41 -0.46 -0.55 8.40 7.74 1x55A1 ALA 88 HA -0.05 0.09 0.69 -0.75 4.34 4.32 1x55A1 ALA 88 HB3 -0.06 0.03 -0.48 -0.04 1.41 0.87 1x55A1 GLU 89 H -0.06 0.54 0.25 -0.55 8.60 8.79 1x55A1 GLU 89 HA -0.08 0.24 0.95 -0.75 4.29 4.64 1x55A1 GLU 89 HB2 -0.07 0.09 0.06 -0.04 2.09 2.13 1x55A1 GLU 89 HB3 -0.06 -0.07 -0.08 -0.04 1.99 1.75 1x55A1 GLU 89 HG2 -0.00 0.09 -0.00 -0.04 2.34 2.38 1x55A1 GLU 89 HG3 0.11 -0.04 -0.31 -0.04 2.34 2.07 1x55A1 VAL 90 H -0.03 0.69 0.34 -0.55 8.24 8.70 1x55A1 VAL 90 HA -0.03 0.24 0.83 -0.75 4.13 4.41 1x55A1 VAL 90 HB -0.02 -0.04 -0.01 -0.04 2.12 2.01 1x55A1 VAL 90 HG13 -0.01 -0.01 -0.52 -0.04 0.97 0.39 1x55A1 VAL 90 HG23 -0.04 0.01 -0.32 -0.04 0.95 0.56 1x55A1 HIS 91 H 0.04 0.83 0.21 -0.55 8.41 8.94 1x55A1 HIS 91 HA -0.03 0.09 0.91 -0.75 4.63 4.85 1x55A1 HIS 91 HB2 -0.02 0.03 0.21 -0.04 3.26 3.44 1x55A1 HIS 91 HB3 -0.01 0.02 0.05 -0.04 3.20 3.21 1x55A1 HIS 91 HD2 -0.06 -0.05 -0.48 -0.04 6.97 6.33 1x55A1 HIS 91 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1x55A1 VAL 92 H 0.03 0.65 0.26 -0.55 8.24 8.64 1x55A1 VAL 92 HA 0.02 0.03 0.26 -0.75 4.13 3.69 1x55A1 VAL 92 HB 0.04 -0.03 0.04 -0.04 2.12 2.13 1x55A1 VAL 92 HG13 0.02 0.02 -0.32 -0.04 0.97 0.65 1x55A1 VAL 92 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 1x55A1 GLU 93 H 0.01 0.61 0.59 -0.55 8.60 9.26 1x55A1 GLU 93 HA 0.02 0.13 0.86 -0.75 4.29 4.55 1x55A1 GLU 93 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1x55A1 GLU 93 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1x55A1 GLU 93 HG2 0.03 0.06 -0.10 -0.04 2.34 2.28 1x55A1 GLU 93 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 1x55A1 LYS 94 H 0.00 0.53 0.35 -0.55 8.42 8.75 1x55A1 LYS 94 HA 0.01 0.17 0.88 -0.75 4.32 4.62 1x55A1 LYS 94 HB2 -0.00 0.04 -0.17 -0.04 1.87 1.70 1x55A1 LYS 94 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 1x55A1 LYS 94 HG2 -0.00 0.02 0.01 -0.04 1.46 1.44 1x55A1 LYS 94 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.38 1x55A1 LYS 94 HD2 -0.02 -0.03 -0.16 -0.04 1.69 1.44 1x55A1 LYS 94 HD3 -0.02 -0.04 -0.51 -0.04 1.68 1.08 1x55A1 LYS 94 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.86 1x55A1 LYS 94 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.79 1x55A1 LEU 95 H 0.01 0.26 0.12 -0.55 8.37 8.21 1x55A1 LEU 95 HA -0.01 0.25 1.00 -0.75 4.35 4.84 1x55A1 LEU 95 HB2 0.01 -0.01 -0.13 -0.04 1.64 1.47 1x55A1 LEU 95 HB3 0.01 -0.04 0.07 -0.04 1.64 1.65 1x55A1 LEU 95 HG -0.01 -0.05 -0.35 -0.04 1.64 1.20 1x55A1 LEU 95 HD13 -0.02 0.04 -0.12 -0.04 0.93 0.79 1x55A1 LEU 95 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1x55A1 GLU 96 H -0.03 0.83 0.27 -0.55 8.60 9.12 1x55A1 GLU 96 HA -0.02 0.15 0.94 -0.75 4.29 4.61 1x55A1 GLU 96 HB2 -0.03 -0.00 0.01 -0.04 2.09 2.03 1x55A1 GLU 96 HB3 -0.04 -0.05 0.17 -0.04 1.99 2.03 1x55A1 GLU 96 HG2 -0.03 0.02 -0.49 -0.04 2.34 1.79 1x55A1 GLU 96 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.27 1x55A1 VAL 97 H -0.02 0.19 0.03 -0.55 8.24 7.90 1x55A1 VAL 97 HA -0.03 0.15 0.72 -0.75 4.13 4.21 1x55A1 VAL 97 HB -0.01 -0.01 0.08 -0.04 2.12 2.15 1x55A1 VAL 97 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.66 1x55A1 VAL 97 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1x55A1 ILE 98 H -0.05 0.52 0.27 -0.55 8.25 8.43 1x55A1 ILE 98 HA -0.02 0.08 0.67 -0.75 4.18 4.15 1x55A1 ILE 98 HB -0.06 -0.01 0.03 -0.04 1.89 1.80 1x55A1 ILE 98 HG12 -0.05 -0.01 -0.09 -0.04 1.49 1.29 1x55A1 ILE 98 HG13 -0.08 -0.01 -0.15 -0.04 1.21 0.93 1x55A1 ILE 98 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1x55A1 ILE 98 HD13 -0.14 -0.00 -0.15 -0.04 0.88 0.55 1x55A1 GLN 99 H -0.00 0.33 0.22 -0.55 8.47 8.47 1x55A1 GLN 99 HA 0.02 0.14 0.56 -0.75 4.36 4.33 1x55A1 GLN 99 HB2 0.05 0.07 -0.04 -0.04 2.15 2.18 1x55A1 GLN 99 HB3 0.07 -0.07 0.12 -0.04 2.02 2.10 1x55A1 GLN 99 HG2 0.06 0.09 -0.33 -0.04 2.40 2.18 1x55A1 GLN 99 HG3 0.05 -0.00 0.05 -0.04 2.39 2.44 1x55A1 GLN 99 HE21 0.07 -0.03 -0.00 -0.04 6.97 6.96 1x55A1 GLN 99 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 1x55A1 ALA 100 H 0.02 0.15 0.05 -0.55 8.40 8.07 1x55A1 ALA 100 HA 0.02 0.06 0.64 -0.75 4.34 4.31 1x55A1 ALA 100 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1x55A1 VAL 101 H 0.03 0.24 0.24 -0.55 8.24 8.19 1x55A1 VAL 101 HA 0.05 0.12 0.80 -0.75 4.13 4.34 1x55A1 VAL 101 HB 0.04 0.08 -0.24 -0.04 2.12 1.96 1x55A1 VAL 101 HG13 0.10 -0.03 -0.13 -0.04 0.97 0.87 1x55A1 VAL 101 HG23 0.08 0.04 -0.34 -0.04 0.95 0.69 1x55A1 SER 102 H 0.04 0.04 0.16 -0.55 8.46 8.15 1x55A1 SER 102 HA 0.02 0.19 0.97 -0.75 4.49 4.91 1x55A1 SER 102 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1x55A1 SER 102 HB3 0.01 0.10 -0.09 -0.04 3.93 3.91 1x55A1 GLU 103 H 0.06 -0.03 0.06 -0.55 8.60 8.14 1x55A1 GLU 103 HA 0.02 0.29 0.90 -0.75 4.29 4.75 1x55A1 GLU 103 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1x55A1 GLU 103 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1x55A1 GLU 103 HG2 0.01 0.13 -0.18 -0.04 2.34 2.25 1x55A1 GLU 103 HG3 0.02 -0.16 -0.32 -0.04 2.34 1.84 1x55A1 PHE 104 H 0.17 0.14 -0.16 -0.55 8.34 7.95 1x55A1 PHE 104 HA -0.06 0.06 0.46 -0.75 4.62 4.33 1x55A1 PHE 104 HB2 -0.02 0.11 0.01 -0.04 3.15 3.21 1x55A1 PHE 104 HB3 -0.05 0.03 0.04 -0.04 3.06 3.04 1x55A1 PHE 104 HD2 -0.05 0.07 -0.03 -0.04 7.28 7.23 1x55A1 PHE 104 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.26 1x55A1 PHE 104 HZ -0.08 0.13 -0.02 -0.04 7.32 7.32 1x55A1 PRO 105 HA -0.28 0.11 0.37 -0.51 4.44 4.13 1x55A1 PRO 105 HB2 -1.01 -0.01 0.03 -0.04 2.28 1.25 1x55A1 PRO 105 HB3 -0.47 0.02 0.10 -0.04 2.02 1.62 1x55A1 PRO 105 HG2 -0.88 0.00 0.01 -0.04 2.03 1.12 1x55A1 PRO 105 HG3 -0.49 0.01 0.07 -0.04 2.03 1.59 1x55A1 PRO 105 HD2 -0.86 0.05 0.19 -0.04 3.68 3.01 1x55A1 PRO 105 HD3 -0.20 0.19 0.27 -0.04 3.65 3.87 1x55A1 ILE 106 H -1.03 0.08 -0.34 -0.55 8.25 6.41 1x55A1 ILE 106 HA -0.24 0.14 0.81 -0.75 4.18 4.14 1x55A1 ILE 106 HB -0.14 -0.00 -0.04 -0.04 1.89 1.67 1x55A1 ILE 106 HG12 -0.79 -0.09 -0.12 -0.04 1.49 0.45 1x55A1 ILE 106 HG13 -0.14 0.03 -0.28 -0.04 1.21 0.78 1x55A1 ILE 106 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 1x55A1 ILE 106 HD13 -0.16 0.03 -0.10 -0.04 0.88 0.61 1x55A1 PRO 107 HA -0.03 0.08 0.35 -0.51 4.44 4.33 1x55A1 PRO 107 HB2 -0.04 0.08 -0.33 -0.04 2.28 1.95 1x55A1 PRO 107 HB3 -0.04 -0.00 -0.01 -0.04 2.02 1.93 1x55A1 PRO 107 HG2 -0.06 0.01 -0.08 -0.04 2.03 1.87 1x55A1 PRO 107 HG3 -0.06 0.06 -0.03 -0.04 2.03 1.96 1x55A1 PRO 107 HD2 -0.09 0.05 0.14 -0.04 3.68 3.74 1x55A1 PRO 107 HD3 -0.13 0.29 0.18 -0.04 3.65 3.95 1x55A1 GLU 108 H -0.03 0.10 0.09 -0.55 8.60 8.22 1x55A1 GLU 108 HA -0.05 0.12 0.34 -0.75 4.29 3.94 1x55A1 GLU 108 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.99 1x55A1 GLU 108 HB3 -0.13 0.05 0.12 -0.04 1.99 1.98 1x55A1 GLU 108 HG2 -0.05 0.04 0.12 -0.04 2.34 2.41 1x55A1 GLU 108 HG3 -0.05 -0.04 0.12 -0.04 2.34 2.33 1x55A1 ASN 109 H -0.03 0.06 -0.21 -0.55 8.53 7.80 1x55A1 ASN 109 HA -0.00 0.24 0.78 -0.75 4.76 5.02 1x55A1 ASN 109 HB2 -0.01 0.07 0.05 -0.04 2.88 2.94 1x55A1 ASN 109 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.80 1x55A1 ASN 109 HD21 -0.03 0.06 -0.12 -0.04 7.03 6.89 1x55A1 ASN 109 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.64 1x55A1 PRO 110 HA -0.05 0.08 0.40 -0.51 4.44 4.36 1x55A1 PRO 110 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1x55A1 PRO 110 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1x55A1 PRO 110 HG2 0.09 -0.04 0.06 -0.04 2.03 2.10 1x55A1 PRO 110 HG3 0.09 0.14 0.02 -0.04 2.03 2.24 1x55A1 PRO 110 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 1x55A1 PRO 110 HD3 0.03 0.44 -0.23 -0.04 3.65 3.85 1x55A1 GLU 111 H -0.06 0.11 -0.34 -0.55 8.60 7.77 1x55A1 GLU 111 HA -0.10 0.15 0.40 -0.75 4.29 3.99 1x55A1 GLU 111 HB2 -0.08 0.03 0.14 -0.04 2.09 2.14 1x55A1 GLU 111 HB3 -0.10 -0.01 0.06 -0.04 1.99 1.89 1x55A1 GLU 111 HG2 -0.05 -0.06 -0.10 -0.04 2.34 2.09 1x55A1 GLU 111 HG3 -0.04 0.02 -0.08 -0.04 2.34 2.19 1x55A1 GLN 112 H -0.04 0.46 -0.59 -0.55 8.47 7.76 1x55A1 GLN 112 HA -0.03 0.13 0.81 -0.75 4.36 4.52 1x55A1 GLN 112 HB2 -0.03 0.17 0.09 -0.04 2.15 2.34 1x55A1 GLN 112 HB3 -0.03 -0.06 0.10 -0.04 2.02 1.99 1x55A1 GLN 112 HG2 -0.02 0.01 0.05 -0.04 2.40 2.40 1x55A1 GLN 112 HG3 -0.03 -0.03 -0.08 -0.04 2.39 2.21 1x55A1 GLN 112 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 1x55A1 GLN 112 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 1x55A1 ALA 113 H -0.05 0.58 -0.02 -0.55 8.40 8.36 1x55A1 ALA 113 HA -0.02 0.08 0.85 -0.75 4.34 4.50 1x55A1 ALA 113 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 1x55A1 SER 114 H 0.00 0.10 0.15 -0.55 8.46 8.17 1x55A1 SER 114 HA 0.03 0.19 0.59 -0.75 4.49 4.55 1x55A1 SER 114 HB2 0.03 0.12 0.16 -0.04 3.95 4.21 1x55A1 SER 114 HB3 0.03 -0.06 0.19 -0.04 3.93 4.05 1x55A1 PRO 115 HA 0.21 0.11 0.43 -0.51 4.44 4.69 1x55A1 PRO 115 HB2 0.30 0.03 -0.03 -0.04 2.28 2.54 1x55A1 PRO 115 HB3 0.46 0.09 0.10 -0.04 2.02 2.62 1x55A1 PRO 115 HG2 0.11 -0.04 0.09 -0.04 2.03 2.16 1x55A1 PRO 115 HG3 0.16 0.10 0.09 -0.04 2.03 2.33 1x55A1 PRO 115 HD2 0.06 0.05 0.29 -0.04 3.68 4.04 1x55A1 PRO 115 HD3 0.07 0.28 0.21 -0.04 3.65 4.17 1x55A1 GLU 116 H 0.08 0.09 -0.35 -0.55 8.60 7.87 1x55A1 GLU 116 HA 0.05 0.12 0.42 -0.75 4.29 4.13 1x55A1 GLU 116 HB2 0.04 -0.01 0.02 -0.04 2.09 2.11 1x55A1 GLU 116 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 1x55A1 GLU 116 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 1x55A1 GLU 116 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1x55A1 LEU 117 H 0.06 0.16 -0.19 -0.55 8.37 7.86 1x55A1 LEU 117 HA 0.12 0.06 0.51 -0.75 4.35 4.29 1x55A1 LEU 117 HB2 0.06 -0.08 0.14 -0.04 1.64 1.72 1x55A1 LEU 117 HB3 0.03 0.13 0.12 -0.04 1.64 1.89 1x55A1 LEU 117 HG 0.22 -0.04 0.04 -0.04 1.64 1.83 1x55A1 LEU 117 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 1x55A1 LEU 117 HD23 -0.06 0.06 -0.13 -0.04 0.89 0.71 1x55A1 LEU 118 H 0.04 0.38 -0.17 -0.55 8.37 8.07 1x55A1 LEU 118 HA -0.06 0.04 0.35 -0.75 4.35 3.92 1x55A1 LEU 118 HB2 0.08 0.09 0.06 -0.04 1.64 1.83 1x55A1 LEU 118 HB3 -0.72 -0.00 -0.03 -0.04 1.64 0.84 1x55A1 LEU 118 HG -0.12 0.07 -0.07 -0.04 1.64 1.48 1x55A1 LEU 118 HD13 -0.42 0.02 -0.12 -0.04 0.93 0.37 1x55A1 LEU 118 HD23 -0.28 0.01 0.02 -0.04 0.89 0.60 1x55A1 LEU 119 H 0.14 0.48 -0.21 -0.55 8.37 8.24 1x55A1 LEU 119 HA 0.12 0.07 0.52 -0.75 4.35 4.31 1x55A1 LEU 119 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 1x55A1 LEU 119 HB3 -0.00 0.01 0.01 -0.04 1.64 1.61 1x55A1 LEU 119 HG 0.06 0.09 0.01 -0.04 1.64 1.76 1x55A1 LEU 119 HD13 -0.24 -0.04 -0.11 -0.04 0.93 0.50 1x55A1 LEU 119 HD23 -0.33 -0.00 -0.08 -0.04 0.89 0.44 1x55A1 ASP 120 H 0.07 0.51 -0.14 -0.55 8.40 8.29 1x55A1 ASP 120 HA 0.04 0.03 0.46 -0.75 4.63 4.41 1x55A1 ASP 120 HB2 0.02 0.12 0.24 -0.04 2.71 3.04 1x55A1 ASP 120 HB3 -0.27 -0.08 0.03 -0.04 2.70 2.34 1x55A1 TYR 121 H 0.17 0.49 -0.39 -0.55 8.29 8.01 1x55A1 TYR 121 HA 0.19 0.12 0.84 -0.75 4.56 4.96 1x55A1 TYR 121 HB2 -0.08 0.13 0.08 -0.04 3.06 3.14 1x55A1 TYR 121 HB3 -0.21 -0.16 0.18 -0.04 2.98 2.74 1x55A1 TYR 121 HD2 -0.03 0.07 0.01 -0.04 7.15 7.16 1x55A1 TYR 121 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.81 1x55A1 ARG 122 H 0.20 0.49 -0.36 -0.55 8.46 8.25 1x55A1 ARG 122 HA 0.18 0.12 0.37 -0.75 4.34 4.25 1x55A1 ARG 122 HB2 0.11 0.09 0.23 -0.04 1.90 2.29 1x55A1 ARG 122 HB3 0.17 -0.03 0.13 -0.04 1.80 2.03 1x55A1 ARG 122 HG2 -0.18 0.00 0.09 -0.04 1.67 1.54 1x55A1 ARG 122 HG3 -0.60 -0.03 -0.08 -0.04 1.67 0.92 1x55A1 ARG 122 HD2 0.12 -0.17 0.11 -0.04 3.22 3.24 1x55A1 ARG 122 HD3 0.22 -0.06 -0.01 -0.04 3.22 3.34 1x55A1 HIS 123 H 0.62 0.12 -0.22 -0.55 8.41 8.38 1x55A1 HIS 123 HA 0.29 0.10 0.41 -0.75 4.63 4.68 1x55A1 HIS 123 HB2 0.21 0.01 0.05 -0.04 3.26 3.50 1x55A1 HIS 123 HB3 0.34 -0.01 0.09 -0.04 3.20 3.57 1x55A1 HIS 123 HD2 0.12 -0.00 -0.08 -0.04 6.97 6.96 1x55A1 HIS 123 HE1 0.06 0.11 0.10 -0.04 7.75 7.98 1x55A1 LEU 124 H -0.27 0.50 -0.29 -0.55 8.37 7.76 1x55A1 LEU 124 HA 0.04 0.11 0.72 -0.75 4.35 4.46 1x55A1 LEU 124 HB2 -0.25 0.12 0.11 -0.04 1.64 1.58 1x55A1 LEU 124 HB3 -0.20 -0.04 0.04 -0.04 1.64 1.39 1x55A1 LEU 124 HG -0.97 -0.07 -0.06 -0.04 1.64 0.51 1x55A1 LEU 124 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.76 1x55A1 LEU 124 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 1x55A1 HIS 125 H 0.09 0.58 0.11 -0.55 8.41 8.65 1x55A1 HIS 125 HA 0.01 -0.02 0.39 -0.75 4.63 4.25 1x55A1 HIS 125 HB2 0.04 0.06 0.07 -0.04 3.26 3.39 1x55A1 HIS 125 HB3 0.03 0.15 0.14 -0.04 3.20 3.48 1x55A1 HIS 125 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.96 1x55A1 HIS 125 HE1 -0.34 -0.00 -0.07 -0.04 7.75 7.29 1x55A1 ILE 126 H -0.03 0.44 -0.27 -0.55 8.25 7.83 1x55A1 ILE 126 HA -0.20 0.01 0.21 -0.75 4.18 3.44 1x55A1 ILE 126 HB -0.10 -0.06 0.02 -0.04 1.89 1.70 1x55A1 ILE 126 HG12 -0.06 0.12 0.02 -0.04 1.49 1.53 1x55A1 ILE 126 HG13 -0.01 -0.00 -0.15 -0.04 1.21 1.00 1x55A1 ILE 126 HG23 -0.29 0.05 0.06 -0.04 0.93 0.70 1x55A1 ILE 126 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 1x55A1 ARG 127 H -0.01 0.35 -0.47 -0.55 8.46 7.78 1x55A1 ARG 127 HA -0.09 0.08 0.53 -0.75 4.34 4.11 1x55A1 ARG 127 HB2 -0.26 -0.08 0.09 -0.04 1.90 1.61 1x55A1 ARG 127 HB3 -0.13 -0.01 0.05 -0.04 1.80 1.68 1x55A1 ARG 127 HG2 0.07 0.42 0.08 -0.04 1.67 2.20 1x55A1 ARG 127 HG3 -0.08 -0.04 -0.30 -0.04 1.67 1.21 1x55A1 ARG 127 HD2 -0.33 -0.04 -0.02 -0.04 3.22 2.79 1x55A1 ARG 127 HD3 -0.49 -0.06 -0.02 -0.04 3.22 2.61 1x55A1 THR 128 H -0.03 0.42 -0.27 -0.55 8.28 7.86 1x55A1 THR 128 HA 0.05 0.12 0.48 -0.75 4.39 4.29 1x55A1 THR 128 HB 0.09 -0.01 0.14 -0.04 4.32 4.49 1x55A1 THR 128 HG23 0.18 0.03 0.03 -0.04 1.22 1.41 1x55A1 PRO 129 HA -0.00 0.11 0.24 -0.51 4.44 4.28 1x55A1 PRO 129 HB2 0.01 -0.01 0.15 -0.04 2.28 2.38 1x55A1 PRO 129 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1x55A1 PRO 129 HG2 0.13 0.05 0.11 -0.04 2.03 2.28 1x55A1 PRO 129 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 1x55A1 PRO 129 HD2 0.10 0.09 0.22 -0.04 3.68 4.04 1x55A1 PRO 129 HD3 0.15 0.16 0.27 -0.04 3.65 4.19 1x55A1 LYS 130 H -0.01 0.13 -0.02 -0.55 8.42 7.96 1x55A1 LYS 130 HA 0.02 0.10 0.39 -0.75 4.32 4.07 1x55A1 LYS 130 HB2 -0.06 -0.05 0.10 -0.04 1.87 1.82 1x55A1 LYS 130 HB3 0.01 0.06 -0.07 -0.04 1.79 1.74 1x55A1 LYS 130 HG2 -0.56 0.07 0.02 -0.04 1.46 0.95 1x55A1 LYS 130 HG3 -0.19 -0.05 0.04 -0.04 1.46 1.22 1x55A1 LYS 130 HD2 -0.25 0.00 0.03 -0.04 1.69 1.44 1x55A1 LYS 130 HD3 -0.18 -0.08 0.02 -0.04 1.68 1.40 1x55A1 LYS 130 HE2 -0.49 -0.04 -0.03 -0.04 2.99 2.39 1x55A1 LYS 130 HE3 -1.12 0.14 -0.05 -0.04 2.99 1.92 1x55A1 ALA 131 H -0.07 0.10 -0.24 -0.55 8.40 7.64 1x55A1 ALA 131 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1x55A1 ALA 131 HB3 -0.38 0.03 0.02 -0.04 1.41 1.04 1x55A1 SER 132 H -0.05 0.71 -0.10 -0.55 8.46 8.47 1x55A1 SER 132 HA -0.03 0.01 0.49 -0.75 4.49 4.20 1x55A1 SER 132 HB2 -0.04 0.18 -0.05 -0.04 3.95 4.00 1x55A1 SER 132 HB3 -0.01 0.04 0.00 -0.04 3.93 3.92 1x55A1 ALA 133 H 0.04 0.54 -0.24 -0.55 8.40 8.19 1x55A1 ALA 133 HA 0.03 -0.05 0.47 -0.75 4.34 4.04 1x55A1 ALA 133 HB3 0.19 0.05 0.12 -0.04 1.41 1.73 1x55A1 ILE 134 H 0.05 0.52 -0.15 -0.55 8.25 8.12 1x55A1 ILE 134 HA -0.18 -0.01 0.45 -0.75 4.18 3.68 1x55A1 ILE 134 HB -0.02 0.24 0.17 -0.04 1.89 2.24 1x55A1 ILE 134 HG12 -0.56 -0.06 -0.02 -0.04 1.49 0.81 1x55A1 ILE 134 HG13 0.05 0.20 0.10 -0.04 1.21 1.52 1x55A1 ILE 134 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 1x55A1 ILE 134 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 1x55A1 MET 135 H -0.03 0.46 -0.16 -0.55 8.47 8.20 1x55A1 MET 135 HA -0.04 -0.01 0.52 -0.75 4.52 4.24 1x55A1 MET 135 HB2 -0.03 0.16 0.14 -0.04 2.15 2.39 1x55A1 MET 135 HB3 -0.03 -0.11 0.06 -0.04 2.03 1.91 1x55A1 MET 135 HG2 -0.03 0.29 0.07 -0.04 2.63 2.91 1x55A1 MET 135 HG3 -0.03 -0.03 0.00 -0.04 2.56 2.45 1x55A1 MET 135 HE3 -0.00 0.03 -0.27 -0.04 2.10 1.82 1x55A1 LYS 136 H -0.02 0.52 -0.18 -0.55 8.42 8.18 1x55A1 LYS 136 HA -0.03 -0.01 0.49 -0.75 4.32 4.02 1x55A1 LYS 136 HB2 -0.02 0.13 0.17 -0.04 1.87 2.12 1x55A1 LYS 136 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.67 1x55A1 LYS 136 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 1x55A1 LYS 136 HG3 -0.01 0.26 0.06 -0.04 1.46 1.73 1x55A1 LYS 136 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1x55A1 LYS 136 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.58 1x55A1 LYS 136 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.88 1x55A1 LYS 136 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1x55A1 VAL 137 H -0.05 0.66 -0.05 -0.55 8.24 8.24 1x55A1 VAL 137 HA -0.06 0.00 0.57 -0.75 4.13 3.88 1x55A1 VAL 137 HB -0.12 0.15 0.17 -0.04 2.12 2.28 1x55A1 VAL 137 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.65 1x55A1 VAL 137 HG23 -0.08 0.03 -0.00 -0.04 0.95 0.86 1x55A1 LYS 138 H -0.06 0.63 -0.17 -0.55 8.42 8.26 1x55A1 LYS 138 HA -0.04 -0.03 0.36 -0.75 4.32 3.85 1x55A1 LYS 138 HB2 -0.05 0.15 0.13 -0.04 1.87 2.07 1x55A1 LYS 138 HB3 -0.06 0.09 0.17 -0.04 1.79 1.95 1x55A1 LYS 138 HG2 -0.08 -0.07 -0.11 -0.04 1.46 1.16 1x55A1 LYS 138 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.33 1x55A1 LYS 138 HD2 -0.01 0.23 0.05 -0.04 1.69 1.92 1x55A1 LYS 138 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.54 1x55A1 LYS 138 HE2 -0.14 -0.07 -0.02 -0.04 2.99 2.72 1x55A1 LYS 138 HE3 0.04 -0.13 -0.05 -0.04 2.99 2.80 1x55A1 GLU 139 H -0.05 0.66 -0.07 -0.55 8.60 8.59 1x55A1 GLU 139 HA -0.05 -0.03 0.34 -0.75 4.29 3.80 1x55A1 GLU 139 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 1x55A1 GLU 139 HB3 -0.04 0.05 0.13 -0.04 1.99 2.08 1x55A1 GLU 139 HG2 -0.03 0.19 0.22 -0.04 2.34 2.68 1x55A1 GLU 139 HG3 -0.02 -0.03 -0.18 -0.04 2.34 2.07 1x55A1 THR 140 H -0.04 0.43 -0.46 -0.55 8.28 7.67 1x55A1 THR 140 HA -0.02 0.00 0.45 -0.75 4.39 4.07 1x55A1 THR 140 HB -0.05 0.13 0.19 -0.04 4.32 4.55 1x55A1 THR 140 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 1x55A1 LEU 141 H -0.04 0.70 0.04 -0.55 8.37 8.52 1x55A1 LEU 141 HA -0.03 0.08 0.51 -0.75 4.35 4.15 1x55A1 LEU 141 HB2 -0.02 0.12 0.16 -0.04 1.64 1.85 1x55A1 LEU 141 HB3 -0.01 -0.10 -0.03 -0.04 1.64 1.46 1x55A1 LEU 141 HG -0.06 0.08 0.05 -0.04 1.64 1.66 1x55A1 LEU 141 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1x55A1 LEU 141 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1x55A1 ILE 142 H -0.02 0.53 -0.26 -0.55 8.25 7.95 1x55A1 ILE 142 HA -0.00 -0.01 0.46 -0.75 4.18 3.87 1x55A1 ILE 142 HB -0.02 0.13 0.12 -0.04 1.89 2.08 1x55A1 ILE 142 HG12 -0.00 0.14 0.03 -0.04 1.49 1.61 1x55A1 ILE 142 HG13 -0.03 -0.04 -0.03 -0.04 1.21 1.08 1x55A1 ILE 142 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1x55A1 ILE 142 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 1x55A1 MET 143 H 0.01 0.62 -0.07 -0.55 8.47 8.48 1x55A1 MET 143 HA 0.04 -0.02 0.40 -0.75 4.52 4.19 1x55A1 MET 143 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 1x55A1 MET 143 HB3 0.02 0.11 0.18 -0.04 2.03 2.30 1x55A1 MET 143 HG2 0.06 -0.06 -0.16 -0.04 2.63 2.44 1x55A1 MET 143 HG3 0.04 -0.04 0.03 -0.04 2.56 2.55 1x55A1 MET 143 HE3 0.03 0.00 -0.07 -0.04 2.10 2.02 1x55A1 ALA 144 H 0.03 0.68 -0.22 -0.55 8.40 8.35 1x55A1 ALA 144 HA 0.24 -0.02 0.42 -0.75 4.34 4.22 1x55A1 ALA 144 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 1x55A1 ALA 145 H 0.02 0.55 -0.18 -0.55 8.40 8.24 1x55A1 ALA 145 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 1x55A1 ALA 145 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 1x55A1 ARG 146 H -0.04 0.55 -0.19 -0.55 8.46 8.23 1x55A1 ARG 146 HA -0.32 -0.03 0.33 -0.75 4.34 3.56 1x55A1 ARG 146 HB2 0.05 0.14 0.14 -0.04 1.90 2.19 1x55A1 ARG 146 HB3 0.11 -0.05 0.03 -0.04 1.80 1.85 1x55A1 ARG 146 HG2 -0.15 -0.09 -0.03 -0.04 1.67 1.37 1x55A1 ARG 146 HG3 0.02 0.26 0.02 -0.04 1.67 1.94 1x55A1 ARG 146 HD2 0.18 0.01 -0.02 -0.04 3.22 3.35 1x55A1 ARG 146 HD3 0.44 -0.03 -0.02 -0.04 3.22 3.57 1x55A1 GLU 147 H 0.07 0.56 -0.15 -0.55 8.60 8.53 1x55A1 GLU 147 HA 0.01 -0.00 0.48 -0.75 4.29 4.03 1x55A1 GLU 147 HB2 0.23 0.19 0.19 -0.04 2.09 2.66 1x55A1 GLU 147 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 1x55A1 GLU 147 HG2 0.07 -0.06 0.03 -0.04 2.34 2.34 1x55A1 GLU 147 HG3 0.09 0.15 0.04 -0.04 2.34 2.59 1x55A1 TRP 148 H 0.09 0.53 -0.17 -0.55 7.97 7.88 1x55A1 TRP 148 HA -0.39 0.01 0.33 -0.75 4.62 3.81 1x55A1 TRP 148 HB2 -0.34 0.05 0.10 -0.04 3.23 3.00 1x55A1 TRP 148 HB3 -0.21 0.08 0.13 -0.04 3.23 3.19 1x55A1 TRP 148 HD1 -0.37 0.01 -0.01 -0.04 7.22 6.80 1x55A1 TRP 148 HE1 -0.03 -0.01 -0.11 -0.04 10.20 10.01 1x55A1 TRP 148 HE3 -0.37 0.07 -0.35 -0.04 7.59 6.90 1x55A1 TRP 148 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.38 1x55A1 TRP 148 HZ3 -0.74 -0.02 -0.12 -0.04 7.13 6.22 1x55A1 TRP 148 HH2 0.21 -0.04 -0.04 -0.04 7.19 7.28 1x55A1 LEU 149 H -0.02 0.66 -0.07 -0.55 8.37 8.39 1x55A1 LEU 149 HA -0.10 -0.01 0.30 -0.75 4.35 3.80 1x55A1 LEU 149 HB2 -0.54 0.06 0.06 -0.04 1.64 1.18 1x55A1 LEU 149 HB3 -0.54 -0.05 -0.11 -0.04 1.64 0.90 1x55A1 LEU 149 HG -0.24 0.10 0.01 -0.04 1.64 1.47 1x55A1 LEU 149 HD13 -1.68 -0.03 -0.21 -0.04 0.93 -1.03 1x55A1 LEU 149 HD23 -0.68 -0.02 -0.12 -0.04 0.89 0.03 1x55A1 LEU 150 H -0.04 0.58 -0.18 -0.55 8.37 8.18 1x55A1 LEU 150 HA 0.08 0.09 0.49 -0.75 4.35 4.25 1x55A1 LEU 150 HB2 0.07 0.04 0.15 -0.04 1.64 1.86 1x55A1 LEU 150 HB3 -0.01 0.07 0.17 -0.04 1.64 1.83 1x55A1 LEU 150 HG 0.01 -0.00 -0.10 -0.04 1.64 1.51 1x55A1 LEU 150 HD13 0.09 -0.00 0.06 -0.04 0.93 1.03 1x55A1 LEU 150 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1x55A1 LYS 151 H -0.17 0.54 -0.09 -0.55 8.42 8.14 1x55A1 LYS 151 HA -0.13 -0.01 0.31 -0.75 4.32 3.74 1x55A1 LYS 151 HB2 -0.19 -0.00 0.13 -0.04 1.87 1.77 1x55A1 LYS 151 HB3 -0.40 0.07 0.15 -0.04 1.79 1.56 1x55A1 LYS 151 HG2 -0.27 0.00 -0.17 -0.04 1.46 0.97 1x55A1 LYS 151 HG3 -0.15 -0.04 0.07 -0.04 1.46 1.30 1x55A1 LYS 151 HD2 -0.14 -0.01 0.00 -0.04 1.69 1.51 1x55A1 LYS 151 HD3 -0.22 -0.01 -0.03 -0.04 1.68 1.39 1x55A1 LYS 151 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.82 1x55A1 LYS 151 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.86 1x55A1 ASP 152 H -0.42 0.51 -0.26 -0.55 8.40 7.69 1x55A1 ASP 152 HA -0.28 0.07 0.57 -0.75 4.63 4.23 1x55A1 ASP 152 HB2 -1.45 0.00 0.05 -0.04 2.71 1.27 1x55A1 ASP 152 HB3 -0.41 -0.01 0.01 -0.04 2.70 2.26 1x55A1 GLY 153 H -0.05 0.40 -0.49 -0.55 8.43 7.74 1x55A1 GLY 153 HA2 -0.10 0.05 0.30 -0.51 4.01 3.75 1x55A1 GLY 153 HA3 -0.15 0.00 0.43 -0.51 4.01 3.78 1x55A1 TRP 154 H 0.36 0.54 0.07 -0.55 7.97 8.40 1x55A1 TRP 154 HA 0.07 0.17 0.70 -0.75 4.62 4.81 1x55A1 TRP 154 HB2 0.18 -0.06 -0.09 -0.04 3.23 3.21 1x55A1 TRP 154 HB3 0.41 -0.05 -0.21 -0.04 3.23 3.33 1x55A1 TRP 154 HD1 -0.16 0.09 -0.23 -0.04 7.22 6.88 1x55A1 TRP 154 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.05 1x55A1 TRP 154 HE3 0.21 0.06 -0.21 -0.04 7.59 7.60 1x55A1 TRP 154 HZ2 0.30 -0.04 -0.07 -0.04 7.44 7.59 1x55A1 TRP 154 HZ3 0.11 -0.01 -0.18 -0.04 7.13 7.01 1x55A1 TRP 154 HH2 0.19 -0.08 -0.12 -0.04 7.19 7.15 1x55A1 HIS 155 H 0.40 0.73 0.35 -0.55 8.41 9.34 1x55A1 HIS 155 HA 0.17 0.11 0.89 -0.75 4.63 5.05 1x55A1 HIS 155 HB2 0.06 0.03 0.21 -0.04 3.26 3.52 1x55A1 HIS 155 HB3 0.01 -0.01 -0.01 -0.04 3.20 3.15 1x55A1 HIS 155 HD2 0.00 0.25 0.25 -0.04 6.97 7.42 1x55A1 HIS 155 HE1 0.03 -0.06 0.02 -0.04 7.75 7.69 1x55A1 GLU 156 H 0.02 0.15 0.14 -0.55 8.60 8.36 1x55A1 GLU 156 HA -1.60 0.17 0.75 -0.75 4.29 2.86 1x55A1 GLU 156 HB2 -0.41 -0.01 0.07 -0.04 2.09 1.70 1x55A1 GLU 156 HB3 -0.31 -0.03 0.10 -0.04 1.99 1.71 1x55A1 GLU 156 HG2 -1.54 0.07 -0.12 -0.04 2.34 0.71 1x55A1 GLU 156 HG3 -2.40 -0.01 0.05 -0.04 2.34 -0.07 1x55A1 VAL 157 H -0.78 0.70 0.45 -0.55 8.24 8.06 1x55A1 VAL 157 HA -0.35 0.18 0.74 -0.75 4.13 3.95 1x55A1 VAL 157 HB -0.11 -0.09 0.04 -0.04 2.12 1.92 1x55A1 VAL 157 HG13 -0.09 0.02 -0.22 -0.04 0.97 0.64 1x55A1 VAL 157 HG23 -0.16 0.01 -0.15 -0.04 0.95 0.61 1x55A1 PHE 158 H -0.01 0.17 -0.03 -0.55 8.34 7.91 1x55A1 PHE 158 HA -0.09 0.19 0.88 -0.75 4.62 4.84 1x55A1 PHE 158 HB2 -0.07 -0.03 0.14 -0.04 3.15 3.15 1x55A1 PHE 158 HB3 -0.05 0.03 0.08 -0.04 3.06 3.08 1x55A1 PHE 158 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.16 1x55A1 PHE 158 HE2 -0.06 0.03 -0.06 -0.04 7.38 7.24 1x55A1 PHE 158 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 1x55A1 PRO 159 HA -0.10 0.09 0.38 -0.51 4.44 4.30 1x55A1 PRO 159 HB2 -0.05 0.07 -0.05 -0.04 2.28 2.21 1x55A1 PRO 159 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 1x55A1 PRO 159 HG2 -0.05 -0.04 -0.06 -0.04 2.03 1.84 1x55A1 PRO 159 HG3 -0.07 0.02 -0.16 -0.04 2.03 1.78 1x55A1 PRO 159 HD2 -0.05 0.10 0.08 -0.04 3.68 3.77 1x55A1 PRO 159 HD3 -0.20 0.40 -0.09 -0.04 3.65 3.73 1x55A1 PRO 160 HA -0.16 0.08 0.51 -0.51 4.44 4.35 1x55A1 PRO 160 HB2 -0.35 0.17 -0.04 -0.04 2.28 2.01 1x55A1 PRO 160 HB3 -0.34 0.04 0.11 -0.04 2.02 1.79 1x55A1 PRO 160 HG2 -1.42 -0.03 0.02 -0.04 2.03 0.56 1x55A1 PRO 160 HG3 -1.39 0.03 0.06 -0.04 2.03 0.69 1x55A1 PRO 160 HD2 -0.59 0.01 0.19 -0.04 3.68 3.24 1x55A1 PRO 160 HD3 -0.44 0.16 0.17 -0.04 3.65 3.51 1x55A1 ILE 161 H -0.09 0.06 0.21 -0.55 8.25 7.88 1x55A1 ILE 161 HA -0.00 0.18 0.91 -0.75 4.18 4.51 1x55A1 ILE 161 HB -0.03 -0.04 0.14 -0.04 1.89 1.91 1x55A1 ILE 161 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 1x55A1 ILE 161 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 1x55A1 ILE 161 HG23 0.03 0.01 0.00 -0.04 0.93 0.93 1x55A1 ILE 161 HD13 0.01 0.07 -0.10 -0.04 0.88 0.82 1x55A1 LEU 162 H -0.10 0.02 0.15 -0.55 8.37 7.90 1x55A1 LEU 162 HA -0.08 0.27 0.79 -0.75 4.35 4.57 1x55A1 LEU 162 HB2 -0.17 -0.04 0.17 -0.04 1.64 1.56 1x55A1 LEU 162 HB3 -0.28 0.03 0.02 -0.04 1.64 1.37 1x55A1 LEU 162 HG -0.07 -0.07 0.02 -0.04 1.64 1.47 1x55A1 LEU 162 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1x55A1 LEU 162 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.71 1x55A1 VAL 163 H -0.01 0.66 0.39 -0.55 8.24 8.73 1x55A1 VAL 163 HA -0.01 0.17 0.86 -0.75 4.13 4.40 1x55A1 VAL 163 HB 0.27 -0.19 0.11 -0.04 2.12 2.27 1x55A1 VAL 163 HG13 0.08 0.02 -0.44 -0.04 0.97 0.59 1x55A1 VAL 163 HG23 0.21 0.03 -0.20 -0.04 0.95 0.95 1x55A1 THR 164 H 0.10 0.12 0.16 -0.55 8.28 8.12 1x55A1 THR 164 HA -0.19 0.25 1.04 -0.75 4.39 4.74 1x55A1 THR 164 HB -0.10 0.00 0.20 -0.04 4.32 4.38 1x55A1 THR 164 HG23 -0.11 0.02 -0.06 -0.04 1.22 1.03 1x55A1 GLY 165 H 0.19 0.06 0.04 -0.55 8.43 8.18 1x55A1 GLY 165 HA2 -0.08 0.19 0.88 -0.51 4.01 4.49 1x55A1 GLY 165 HA3 -0.06 0.04 0.23 -0.51 4.01 3.71 1x55A1 ALA 166 H 0.23 0.19 0.07 -0.55 8.40 8.34 1x55A1 ALA 166 HA 0.11 0.14 0.74 -0.75 4.34 4.57 1x55A1 ALA 166 HB3 0.03 0.03 -0.09 -0.04 1.41 1.33 1x55A1 VAL 167 H 0.17 0.14 0.11 -0.55 8.24 8.11 1x55A1 VAL 167 HA 0.36 0.19 0.75 -0.75 4.13 4.68 1x55A1 VAL 167 HB 0.17 0.04 -0.05 -0.04 2.12 2.23 1x55A1 VAL 167 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 1x55A1 VAL 167 HG23 0.14 0.04 -0.03 -0.04 0.95 1.06 1x55A1 GLU 168 H 0.14 0.06 0.02 -0.55 8.60 8.28 1x55A1 GLU 168 HA 0.16 0.21 0.83 -0.75 4.29 4.73 1x55A1 GLU 168 HB2 0.12 0.05 0.06 -0.04 2.09 2.28 1x55A1 GLU 168 HB3 0.09 0.05 0.15 -0.04 1.99 2.23 1x55A1 GLU 168 HG2 0.19 -0.16 -0.35 -0.04 2.34 1.98 1x55A1 GLU 168 HG3 0.17 0.09 -0.10 -0.04 2.34 2.46 1x55A1 GLY 169 H 0.09 0.03 -0.34 -0.55 8.43 7.67 1x55A1 GLY 169 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 1x55A1 GLY 169 HA3 -0.00 0.18 0.44 -0.51 4.01 4.12 1x55A1 GLY 170 H -0.04 0.22 0.12 -0.55 8.43 8.18 1x55A1 GLY 170 HA2 -0.13 0.08 0.40 -0.51 4.01 3.85 1x55A1 GLY 170 HA3 -0.07 0.10 0.32 -0.51 4.01 3.86 1x55A1 ALA 171 H -0.06 0.04 -0.15 -0.55 8.40 7.68 1x55A1 ALA 171 HA -0.08 0.11 0.33 -0.75 4.34 3.95 1x55A1 ALA 171 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 1x55A1 THR 172 H -0.08 0.15 -0.40 -0.55 8.28 7.40 1x55A1 THR 172 HA -0.18 0.44 0.77 -0.75 4.39 4.66 1x55A1 THR 172 HB -0.06 -0.18 0.09 -0.04 4.32 4.14 1x55A1 THR 172 HG23 -0.06 -0.00 -0.21 -0.04 1.22 0.90 1x55A1 LEU 173 H -0.19 0.41 -0.28 -0.55 8.37 7.76 1x55A1 LEU 173 HA -0.14 0.15 0.79 -0.75 4.35 4.40 1x55A1 LEU 173 HB2 -0.33 0.13 0.12 -0.04 1.64 1.52 1x55A1 LEU 173 HB3 -0.54 0.04 -0.10 -0.04 1.64 1.00 1x55A1 LEU 173 HG -0.20 0.07 -0.02 -0.04 1.64 1.45 1x55A1 LEU 173 HD13 -0.76 -0.03 -0.07 -0.04 0.93 0.04 1x55A1 LEU 173 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.57 1x55A1 PHE 174 H 0.11 0.21 0.18 -0.55 8.34 8.29 1x55A1 PHE 174 HA 0.02 0.18 0.86 -0.75 4.62 4.92 1x55A1 PHE 174 HB2 -0.00 -0.07 0.12 -0.04 3.15 3.15 1x55A1 PHE 174 HB3 -0.00 0.05 -0.05 -0.04 3.06 3.02 1x55A1 PHE 174 HD2 0.09 0.01 -0.06 -0.04 7.28 7.27 1x55A1 PHE 174 HE2 0.11 0.07 -0.17 -0.04 7.38 7.34 1x55A1 PHE 174 HZ 0.08 0.02 -0.11 -0.04 7.32 7.27 1x55A1 LYS 175 H 0.20 0.23 0.15 -0.55 8.42 8.45 1x55A1 LYS 175 HA 0.38 0.30 1.00 -0.75 4.32 5.24 1x55A1 LYS 175 HB2 0.25 -0.01 -0.10 -0.04 1.87 1.97 1x55A1 LYS 175 HB3 0.15 -0.03 0.04 -0.04 1.79 1.92 1x55A1 LYS 175 HG2 0.21 -0.01 -0.11 -0.04 1.46 1.50 1x55A1 LYS 175 HG3 0.26 0.07 -0.01 -0.04 1.46 1.74 1x55A1 LYS 175 HD2 0.20 -0.01 -0.07 -0.04 1.69 1.77 1x55A1 LYS 175 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1x55A1 LYS 175 HE2 -0.48 -0.01 -0.08 -0.04 2.99 2.37 1x55A1 LYS 175 HE3 -0.07 0.00 -0.08 -0.04 2.99 2.80 1x55A1 LEU 176 H 0.17 0.69 0.33 -0.55 8.37 9.01 1x55A1 LEU 176 HA 0.13 0.13 0.73 -0.75 4.35 4.59 1x55A1 LEU 176 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1x55A1 LEU 176 HB3 0.04 0.03 -0.18 -0.04 1.64 1.49 1x55A1 LEU 176 HG 0.06 -0.11 -0.22 -0.04 1.64 1.33 1x55A1 LEU 176 HD13 0.02 0.06 -0.14 -0.04 0.93 0.83 1x55A1 LEU 176 HD23 0.01 0.01 -0.34 -0.04 0.89 0.52 1x55A1 LYS 177 H 0.06 0.13 0.15 -0.55 8.42 8.20 1x55A1 LYS 177 HA -0.35 0.16 0.72 -0.75 4.32 4.10 1x55A1 LYS 177 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.88 1x55A1 LYS 177 HB3 -0.09 -0.04 0.14 -0.04 1.79 1.77 1x55A1 LYS 177 HG2 -0.20 -0.08 -0.06 -0.04 1.46 1.08 1x55A1 LYS 177 HG3 -0.35 0.12 -0.00 -0.04 1.46 1.19 1x55A1 LYS 177 HD2 -0.21 -0.04 -0.00 -0.04 1.69 1.39 1x55A1 LYS 177 HD3 -0.10 -0.05 0.00 -0.04 1.68 1.49 1x55A1 LYS 177 HE2 -0.11 -0.08 -0.03 -0.04 2.99 2.73 1x55A1 LYS 177 HE3 -0.14 0.03 0.03 -0.04 2.99 2.87 1x55A1 TYR 178 H -0.18 0.82 0.10 -0.55 8.29 8.48 1x55A1 TYR 178 HA -0.22 0.11 0.71 -0.75 4.56 4.40 1x55A1 TYR 178 HB2 -0.06 0.03 -0.28 -0.04 3.06 2.72 1x55A1 TYR 178 HB3 -0.04 -0.05 -0.23 -0.04 2.98 2.62 1x55A1 TYR 178 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 1x55A1 TYR 178 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.82 1x55A1 PHE 179 H -0.64 0.17 -0.03 -0.55 8.34 7.30 1x55A1 PHE 179 HA -0.18 0.06 0.32 -0.75 4.62 4.07 1x55A1 PHE 179 HB2 -0.24 0.12 0.08 -0.04 3.15 3.06 1x55A1 PHE 179 HB3 -0.17 0.01 0.17 -0.04 3.06 3.04 1x55A1 PHE 179 HD2 -0.84 0.01 -0.15 -0.04 7.28 6.27 1x55A1 PHE 179 HE2 -0.44 0.02 -0.03 -0.04 7.38 6.89 1x55A1 PHE 179 HZ -0.20 0.02 -0.02 -0.04 7.32 7.09 1x55A1 ASP 180 H 0.10 0.12 0.22 -0.55 8.40 8.30 1x55A1 ASP 180 HA -0.03 0.14 0.61 -0.75 4.63 4.59 1x55A1 ASP 180 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 1x55A1 ASP 180 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1x55A1 LYS 181 H -0.01 0.48 -0.46 -0.55 8.42 7.88 1x55A1 LYS 181 HA 0.01 0.17 0.88 -0.75 4.32 4.63 1x55A1 LYS 181 HB2 0.18 0.08 -0.02 -0.04 1.87 2.07 1x55A1 LYS 181 HB3 0.06 -0.03 0.15 -0.04 1.79 1.93 1x55A1 LYS 181 HG2 0.05 0.06 -0.22 -0.04 1.46 1.32 1x55A1 LYS 181 HG3 0.11 -0.13 -0.15 -0.04 1.46 1.24 1x55A1 LYS 181 HD2 0.18 0.00 -0.04 -0.04 1.69 1.80 1x55A1 LYS 181 HD3 0.06 0.02 -0.01 -0.04 1.68 1.70 1x55A1 LYS 181 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1x55A1 LYS 181 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1x55A1 TYR 182 H 0.12 0.20 0.20 -0.55 8.29 8.26 1x55A1 TYR 182 HA 0.03 0.20 0.96 -0.75 4.56 4.99 1x55A1 TYR 182 HB2 -0.06 -0.05 0.05 -0.04 3.06 2.97 1x55A1 TYR 182 HB3 -0.04 0.06 0.03 -0.04 2.98 2.98 1x55A1 TYR 182 HD2 0.01 -0.01 -0.24 -0.04 7.15 6.87 1x55A1 TYR 182 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1x55A1 ALA 183 H 0.08 0.68 0.32 -0.55 8.40 8.94 1x55A1 ALA 183 HA -0.20 0.21 0.91 -0.75 4.34 4.51 1x55A1 ALA 183 HB3 -0.19 -0.01 -0.04 -0.04 1.41 1.14 1x55A1 TYR 184 H -0.04 0.70 0.39 -0.55 8.29 8.78 1x55A1 TYR 184 HA 0.05 0.33 1.06 -0.75 4.56 5.24 1x55A1 TYR 184 HB2 0.04 -0.08 -0.13 -0.04 3.06 2.85 1x55A1 TYR 184 HB3 0.06 0.08 -0.05 -0.04 2.98 3.03 1x55A1 TYR 184 HD2 0.05 0.02 -0.28 -0.04 7.15 6.89 1x55A1 TYR 184 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.64 1x55A1 LEU 185 H 0.17 0.40 0.17 -0.55 8.37 8.58 1x55A1 LEU 185 HA -0.05 0.16 0.87 -0.75 4.35 4.57 1x55A1 LEU 185 HB2 0.07 -0.05 0.11 -0.04 1.64 1.73 1x55A1 LEU 185 HB3 -0.57 0.07 -0.00 -0.04 1.64 1.09 1x55A1 LEU 185 HG -0.10 -0.03 -0.14 -0.04 1.64 1.33 1x55A1 LEU 185 HD13 -0.79 0.01 -0.07 -0.04 0.93 0.03 1x55A1 LEU 185 HD23 -0.34 0.01 -0.13 -0.04 0.89 0.39 1x55A1 SER 186 H 0.08 0.66 0.31 -0.55 8.46 8.97 1x55A1 SER 186 HA 0.17 -0.07 0.40 -0.75 4.49 4.24 1x55A1 SER 186 HB2 0.10 0.12 0.12 -0.04 3.95 4.24 1x55A1 SER 186 HB3 0.13 0.04 0.21 -0.04 3.93 4.27 1x55A1 GLN 187 H 0.16 0.07 0.29 -0.55 8.47 8.44 1x55A1 GLN 187 HA 0.16 0.26 0.82 -0.75 4.36 4.85 1x55A1 GLN 187 HB2 0.15 -0.22 0.14 -0.04 2.15 2.18 1x55A1 GLN 187 HB3 0.15 -0.00 0.09 -0.04 2.02 2.22 1x55A1 GLN 187 HG2 0.10 0.29 0.16 -0.04 2.40 2.90 1x55A1 GLN 187 HG3 0.11 0.10 0.16 -0.04 2.39 2.72 1x55A1 GLN 187 HE21 0.00 0.33 -0.29 -0.04 6.97 6.97 1x55A1 GLN 187 HE22 0.01 0.08 -0.19 -0.04 7.69 7.55 1x55A1 SER 188 H 0.14 0.21 -0.12 -0.55 8.46 8.15 1x55A1 SER 188 HA 0.13 0.14 0.47 -0.75 4.49 4.49 1x55A1 SER 188 HB2 0.32 0.25 -0.12 -0.04 3.95 4.37 1x55A1 SER 188 HB3 0.15 -0.12 -0.25 -0.04 3.93 3.68 1x55A1 ALA 189 H -0.10 0.25 0.03 -0.55 8.40 8.04 1x55A1 ALA 189 HA 0.16 0.22 0.60 -0.75 4.34 4.56 1x55A1 ALA 189 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1x55A1 GLN 190 H -0.01 0.10 -0.51 -0.55 8.47 7.51 1x55A1 GLN 190 HA -0.02 0.09 0.03 -0.75 4.36 3.71 1x55A1 GLN 190 HB2 -0.10 0.04 -0.06 -0.04 2.15 1.99 1x55A1 GLN 190 HB3 -0.14 -0.03 -0.05 -0.04 2.02 1.76 1x55A1 GLN 190 HG2 -0.17 0.00 -0.45 -0.04 2.40 1.75 1x55A1 GLN 190 HG3 -0.12 0.04 -0.15 -0.04 2.39 2.12 1x55A1 GLN 190 HE21 -2.20 -0.01 -0.16 -0.04 6.97 4.56 1x55A1 GLN 190 HE22 -0.53 0.02 -0.19 -0.04 7.69 6.95 1x55A1 LEU 191 H -0.00 0.14 -0.23 -0.55 8.37 7.74 1x55A1 LEU 191 HA 0.00 0.10 0.28 -0.75 4.35 3.97 1x55A1 LEU 191 HB2 -0.08 0.02 -0.01 -0.04 1.64 1.53 1x55A1 LEU 191 HB3 -0.49 0.03 0.00 -0.04 1.64 1.14 1x55A1 LEU 191 HG -0.11 -0.04 -0.04 -0.04 1.64 1.41 1x55A1 LEU 191 HD13 -0.28 0.02 -0.08 -0.04 0.93 0.55 1x55A1 LEU 191 HD23 -0.76 0.00 -0.08 -0.04 0.89 0.01 1x55A1 TYR 192 H 0.24 0.20 -0.26 -0.55 8.29 7.92 1x55A1 TYR 192 HA 0.30 0.07 0.55 -0.75 4.56 4.72 1x55A1 TYR 192 HB2 0.05 0.13 0.10 -0.04 3.06 3.30 1x55A1 TYR 192 HB3 0.01 0.01 0.03 -0.04 2.98 2.99 1x55A1 TYR 192 HD2 -0.10 0.02 0.01 -0.04 7.15 7.04 1x55A1 TYR 192 HE2 -0.36 0.00 -0.03 -0.04 6.85 6.42 1x55A1 LEU 193 H 0.16 0.42 -0.18 -0.55 8.37 8.22 1x55A1 LEU 193 HA 0.08 0.05 0.36 -0.75 4.35 4.09 1x55A1 LEU 193 HB2 0.05 0.08 -0.09 -0.04 1.64 1.65 1x55A1 LEU 193 HB3 0.06 0.01 -0.18 -0.04 1.64 1.49 1x55A1 LEU 193 HG 0.04 0.06 -0.29 -0.04 1.64 1.41 1x55A1 LEU 193 HD13 -0.02 0.00 -0.33 -0.04 0.93 0.55 1x55A1 LEU 193 HD23 -0.00 -0.00 -0.24 -0.04 0.89 0.60 1x55A1 GLU 194 H 0.14 0.52 -0.26 -0.55 8.60 8.45 1x55A1 GLU 194 HA -0.00 0.02 0.35 -0.75 4.29 3.90 1x55A1 GLU 194 HB2 0.27 0.16 0.08 -0.04 2.09 2.55 1x55A1 GLU 194 HB3 0.14 0.02 -0.04 -0.04 1.99 2.07 1x55A1 GLU 194 HG2 0.21 -0.03 -0.10 -0.04 2.34 2.38 1x55A1 GLU 194 HG3 0.11 0.11 -0.09 -0.04 2.34 2.44 1x55A1 ALA 195 H 0.28 0.26 -0.34 -0.55 8.40 8.05 1x55A1 ALA 195 HA 0.29 0.08 0.46 -0.75 4.34 4.42 1x55A1 ALA 195 HB3 0.32 0.02 0.08 -0.04 1.41 1.79 1x55A1 ALA 196 H 0.14 0.34 -0.30 -0.55 8.40 8.04 1x55A1 ALA 196 HA 0.07 0.02 0.30 -0.75 4.34 3.98 1x55A1 ALA 196 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1x55A1 ILE 197 H -0.02 0.46 -0.29 -0.55 8.25 7.86 1x55A1 ILE 197 HA -0.11 -0.04 0.25 -0.75 4.18 3.53 1x55A1 ILE 197 HB -0.39 -0.06 0.08 -0.04 1.89 1.49 1x55A1 ILE 197 HG12 -0.34 0.31 0.05 -0.04 1.49 1.47 1x55A1 ILE 197 HG13 -1.15 0.04 -0.20 -0.04 1.21 -0.14 1x55A1 ILE 197 HG23 -0.07 0.05 -0.26 -0.04 0.93 0.61 1x55A1 ILE 197 HD13 -0.79 -0.04 -0.10 -0.04 0.88 -0.10 1x55A1 PHE 198 H 0.10 0.36 -0.41 -0.55 8.34 7.84 1x55A1 PHE 198 HA -0.11 0.09 0.53 -0.75 4.62 4.37 1x55A1 PHE 198 HB2 -0.03 0.11 0.12 -0.04 3.15 3.30 1x55A1 PHE 198 HB3 -0.03 -0.01 0.11 -0.04 3.06 3.08 1x55A1 PHE 198 HD2 -0.08 0.09 0.09 -0.04 7.28 7.34 1x55A1 PHE 198 HE2 -0.19 0.12 0.00 -0.04 7.38 7.27 1x55A1 PHE 198 HZ -0.22 -0.05 0.05 -0.04 7.32 7.06 1x55A1 GLY 199 H 0.05 0.25 -0.22 -0.55 8.43 7.96 1x55A1 GLY 199 HA2 0.03 0.15 0.83 -0.51 4.01 4.51 1x55A1 GLY 199 HA3 0.01 -0.03 0.29 -0.51 4.01 3.76 1x55A1 LEU 200 H -0.05 0.33 0.06 -0.55 8.37 8.17 1x55A1 LEU 200 HA -0.14 0.25 0.91 -0.75 4.35 4.61 1x55A1 LEU 200 HB2 -0.06 0.02 -0.08 -0.04 1.64 1.48 1x55A1 LEU 200 HB3 -0.24 0.03 0.08 -0.04 1.64 1.47 1x55A1 LEU 200 HG -0.12 -0.09 -0.22 -0.04 1.64 1.17 1x55A1 LEU 200 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.71 1x55A1 LEU 200 HD23 -0.51 0.03 -0.03 -0.04 0.89 0.34 1x55A1 GLU 201 H -0.09 0.40 0.05 -0.55 8.60 8.41 1x55A1 GLU 201 HA -0.19 0.11 0.53 -0.75 4.29 3.99 1x55A1 GLU 201 HB2 0.03 0.14 -0.02 -0.04 2.09 2.19 1x55A1 GLU 201 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1x55A1 GLU 201 HG2 0.07 -0.00 0.01 -0.04 2.34 2.38 1x55A1 GLU 201 HG3 0.05 0.04 -0.22 -0.04 2.34 2.17 1x55A1 LYS 202 H 0.02 0.77 0.38 -0.55 8.42 9.03 1x55A1 LYS 202 HA -0.22 0.14 1.09 -0.75 4.32 4.59 1x55A1 LYS 202 HB2 -0.43 0.18 0.29 -0.04 1.87 1.87 1x55A1 LYS 202 HB3 -1.52 -0.05 0.09 -0.04 1.79 0.26 1x55A1 LYS 202 HG2 -0.88 -0.06 0.06 -0.04 1.46 0.55 1x55A1 LYS 202 HG3 -0.33 -0.08 -0.22 -0.04 1.46 0.80 1x55A1 LYS 202 HD2 -0.37 -0.07 -0.01 -0.04 1.69 1.19 1x55A1 LYS 202 HD3 -0.40 0.08 0.03 -0.04 1.68 1.34 1x55A1 LYS 202 HE2 -1.36 0.08 -0.23 -0.04 2.99 1.44 1x55A1 LYS 202 HE3 -1.91 -0.13 -0.06 -0.04 2.99 0.85 1x55A1 VAL 203 H 0.33 0.66 0.34 -0.55 8.24 9.02 1x55A1 VAL 203 HA 0.34 0.36 1.16 -0.75 4.13 5.24 1x55A1 VAL 203 HB 0.05 0.00 0.04 -0.04 2.12 2.17 1x55A1 VAL 203 HG13 0.06 -0.01 -0.42 -0.04 0.97 0.55 1x55A1 VAL 203 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 1x55A1 TRP 204 H -0.01 0.60 0.42 -0.55 7.97 8.44 1x55A1 TRP 204 HA -0.03 0.20 0.88 -0.75 4.62 4.92 1x55A1 TRP 204 HB2 -0.11 0.04 0.12 -0.04 3.23 3.24 1x55A1 TRP 204 HB3 -0.01 0.00 -0.20 -0.04 3.23 2.98 1x55A1 TRP 204 HD1 0.27 -0.02 -0.50 -0.04 7.22 6.93 1x55A1 TRP 204 HE1 0.09 0.08 -0.37 -0.04 10.20 9.96 1x55A1 TRP 204 HE3 -0.04 0.05 -0.32 -0.04 7.59 7.24 1x55A1 TRP 204 HZ2 0.05 0.03 -0.06 -0.04 7.44 7.42 1x55A1 TRP 204 HZ3 0.03 -0.03 -0.14 -0.04 7.13 6.95 1x55A1 TRP 204 HH2 0.05 0.01 -0.06 -0.04 7.19 7.16 1x55A1 SER 205 H 0.21 0.56 0.43 -0.55 8.46 9.12 1x55A1 SER 205 HA -0.52 0.19 0.75 -0.75 4.49 4.16 1x55A1 SER 205 HB2 -0.16 0.07 0.09 -0.04 3.95 3.91 1x55A1 SER 205 HB3 -0.23 0.06 -0.09 -0.04 3.93 3.63 1x55A1 LEU 206 H -0.01 0.30 0.19 -0.55 8.37 8.30 1x55A1 LEU 206 HA 0.26 0.29 0.91 -0.75 4.35 5.06 1x55A1 LEU 206 HB2 0.50 -0.00 0.04 -0.04 1.64 2.13 1x55A1 LEU 206 HB3 0.39 0.01 0.17 -0.04 1.64 2.18 1x55A1 LEU 206 HG 0.69 0.00 -0.23 -0.04 1.64 2.06 1x55A1 LEU 206 HD13 0.37 0.00 -0.20 -0.04 0.93 1.07 1x55A1 LEU 206 HD23 0.17 0.00 -0.05 -0.04 0.89 0.98 1x55A1 THR 207 H 0.10 0.48 0.25 -0.55 8.28 8.56 1x55A1 THR 207 HA -0.03 0.23 0.90 -0.75 4.39 4.73 1x55A1 THR 207 HB -0.12 0.15 0.02 -0.04 4.32 4.32 1x55A1 THR 207 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 1x55A1 PRO 208 HA -1.31 0.22 0.82 -0.51 4.44 3.66 1x55A1 PRO 208 HB2 -0.92 0.05 -0.01 -0.04 2.28 1.36 1x55A1 PRO 208 HB3 -1.29 -0.00 0.05 -0.04 2.02 0.74 1x55A1 PRO 208 HG2 -0.11 0.01 0.11 -0.04 2.03 2.00 1x55A1 PRO 208 HG3 -0.30 0.04 0.07 -0.04 2.03 1.80 1x55A1 PRO 208 HD2 -0.25 0.10 0.23 -0.04 3.68 3.72 1x55A1 PRO 208 HD3 -0.69 0.14 0.16 -0.04 3.65 3.22 1x55A1 SER 209 H -1.01 0.64 0.39 -0.55 8.46 7.93 1x55A1 SER 209 HA -0.27 0.28 0.75 -0.75 4.49 4.49 1x55A1 SER 209 HB2 -1.44 -0.07 -0.01 -0.04 3.95 2.38 1x55A1 SER 209 HB3 -0.27 0.19 -0.12 -0.04 3.93 3.68 1x55A1 PHE 210 H 0.13 0.51 0.28 -0.55 8.34 8.70 1x55A1 PHE 210 HA 0.11 0.28 0.89 -0.75 4.62 5.14 1x55A1 PHE 210 HB2 0.15 0.02 -0.09 -0.04 3.15 3.19 1x55A1 PHE 210 HB3 0.30 -0.01 -0.03 -0.04 3.06 3.28 1x55A1 PHE 210 HD2 -0.10 0.15 -0.07 -0.04 7.28 7.21 1x55A1 PHE 210 HE2 -0.14 0.04 -0.08 -0.04 7.38 7.15 1x55A1 PHE 210 HZ -0.15 -0.02 -0.07 -0.04 7.32 7.04 1x55A1 ARG 211 H 0.38 0.62 0.17 -0.55 8.46 9.08 1x55A1 ARG 211 HA 0.10 0.29 0.95 -0.75 4.34 4.93 1x55A1 ARG 211 HB2 0.19 0.10 0.19 -0.04 1.90 2.34 1x55A1 ARG 211 HB3 0.09 -0.06 0.02 -0.04 1.80 1.81 1x55A1 ARG 211 HG2 0.33 -0.07 -0.52 -0.04 1.67 1.37 1x55A1 ARG 211 HG3 0.29 -0.03 -0.09 -0.04 1.67 1.79 1x55A1 ARG 211 HD2 0.12 -0.06 0.00 -0.04 3.22 3.24 1x55A1 ARG 211 HD3 0.15 0.20 0.07 -0.04 3.22 3.60 1x55A1 ALA 212 H -0.31 0.66 -0.00 -0.55 8.40 8.20 1x55A1 ALA 212 HA -0.45 0.10 0.47 -0.75 4.34 3.71 1x55A1 ALA 212 HB3 -1.00 -0.03 -0.15 -0.04 1.41 0.19 1x55A1 GLU 213 H -0.01 0.59 -0.13 -0.55 8.60 8.51 1x55A1 GLU 213 HA -0.10 0.03 0.60 -0.75 4.29 4.06 1x55A1 GLU 213 HB2 -0.06 -0.02 -0.05 -0.04 2.09 1.92 1x55A1 GLU 213 HB3 -0.02 0.11 0.06 -0.04 1.99 2.10 1x55A1 GLU 213 HG2 -0.54 -0.02 -0.02 -0.04 2.34 1.72 1x55A1 GLU 213 HG3 -0.21 0.14 -0.14 -0.04 2.34 2.09 1x55A1 LYS 214 H -0.08 0.15 0.16 -0.55 8.42 8.10 1x55A1 LYS 214 HA -0.02 0.12 0.39 -0.75 4.32 4.05 1x55A1 LYS 214 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 1x55A1 LYS 214 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1x55A1 LYS 214 HG2 -0.03 0.01 0.01 -0.04 1.46 1.41 1x55A1 LYS 214 HG3 -0.06 0.10 0.01 -0.04 1.46 1.47 1x55A1 LYS 214 HD2 -0.04 0.02 0.04 -0.04 1.69 1.66 1x55A1 LYS 214 HD3 -0.06 0.03 0.08 -0.04 1.68 1.69 1x55A1 LYS 214 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1x55A1 LYS 214 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.88 1x55A1 SER 215 H -0.09 0.00 -0.10 -0.55 8.46 7.72 1x55A1 SER 215 HA -0.04 0.05 0.46 -0.75 4.49 4.22 1x55A1 SER 215 HB2 -0.09 0.00 0.08 -0.04 3.95 3.90 1x55A1 SER 215 HB3 -0.17 -0.02 0.07 -0.04 3.93 3.77 1x55A1 ARG 216 H -0.00 0.13 0.14 -0.55 8.46 8.18 1x55A1 ARG 216 HA 0.04 0.21 0.61 -0.75 4.34 4.45 1x55A1 ARG 216 HB2 0.03 -0.04 0.25 -0.04 1.90 2.10 1x55A1 ARG 216 HB3 0.06 0.01 0.14 -0.04 1.80 1.97 1x55A1 ARG 216 HG2 0.03 0.01 -0.00 -0.04 1.67 1.67 1x55A1 ARG 216 HG3 0.01 0.14 0.09 -0.04 1.67 1.88 1x55A1 ARG 216 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1x55A1 ARG 216 HD3 0.02 -0.03 0.03 -0.04 3.22 3.21 1x55A1 THR 217 H 0.06 0.30 0.03 -0.55 8.28 8.12 1x55A1 THR 217 HA 0.01 0.18 0.52 -0.75 4.39 4.34 1x55A1 THR 217 HB 0.03 0.00 0.13 -0.04 4.32 4.44 1x55A1 THR 217 HG23 0.04 0.06 -0.13 -0.04 1.22 1.15 1x55A1 ARG 218 H -0.13 0.18 0.17 -0.55 8.46 8.13 1x55A1 ARG 218 HA -1.33 0.16 0.77 -0.75 4.34 3.19 1x55A1 ARG 218 HB2 -0.34 0.07 0.31 -0.04 1.90 1.89 1x55A1 ARG 218 HB3 -0.20 0.04 0.18 -0.04 1.80 1.77 1x55A1 ARG 218 HG2 -0.13 -0.14 0.06 -0.04 1.67 1.42 1x55A1 ARG 218 HG3 -0.16 0.04 -0.16 -0.04 1.67 1.35 1x55A1 ARG 218 HD2 -0.08 0.13 0.01 -0.04 3.22 3.24 1x55A1 ARG 218 HD3 -0.04 0.02 0.09 -0.04 3.22 3.25 1x55A1 ARG 219 H -0.13 -0.03 -0.30 -0.55 8.46 7.45 1x55A1 ARG 219 HA -0.18 0.21 0.83 -0.75 4.34 4.45 1x55A1 ARG 219 HB2 -0.28 0.06 0.14 -0.04 1.90 1.78 1x55A1 ARG 219 HB3 -0.16 0.12 -0.04 -0.04 1.80 1.67 1x55A1 ARG 219 HG2 -0.10 -0.09 -0.01 -0.04 1.67 1.42 1x55A1 ARG 219 HG3 -0.38 0.00 -0.16 -0.04 1.67 1.10 1x55A1 ARG 219 HD2 -0.03 -0.12 -0.00 -0.04 3.22 3.03 1x55A1 ARG 219 HD3 -0.34 0.03 -0.02 -0.04 3.22 2.85 1x55A1 HIS 220 H -0.03 0.22 -0.15 -0.55 8.41 7.90 1x55A1 HIS 220 HA -0.10 0.19 1.01 -0.75 4.63 4.97 1x55A1 HIS 220 HB2 -0.03 -0.07 0.11 -0.04 3.26 3.23 1x55A1 HIS 220 HB3 -0.02 0.15 0.02 -0.04 3.20 3.30 1x55A1 HIS 220 HD2 -0.09 0.06 0.02 -0.04 6.97 6.91 1x55A1 HIS 220 HE1 -0.07 -0.07 -0.04 -0.04 7.75 7.53 1x55A1 LEU 221 H 0.03 0.16 0.13 -0.55 8.37 8.14 1x55A1 LEU 221 HA 0.11 0.24 0.71 -0.75 4.35 4.65 1x55A1 LEU 221 HB2 0.14 -0.05 -0.02 -0.04 1.64 1.66 1x55A1 LEU 221 HB3 0.12 0.09 0.29 -0.04 1.64 2.09 1x55A1 LEU 221 HG 0.06 -0.12 -0.38 -0.04 1.64 1.16 1x55A1 LEU 221 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 1x55A1 LEU 221 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1x55A1 THR 222 H 0.14 0.60 0.20 -0.55 8.28 8.67 1x55A1 THR 222 HA 0.23 0.36 0.95 -0.75 4.39 5.18 1x55A1 THR 222 HB 0.51 -0.05 0.03 -0.04 4.32 4.77 1x55A1 THR 222 HG23 0.19 -0.01 -0.09 -0.04 1.22 1.26 1x55A1 GLU 223 H 0.12 0.19 0.02 -0.55 8.60 8.38 1x55A1 GLU 223 HA -0.34 0.35 0.75 -0.75 4.29 4.30 1x55A1 GLU 223 HB2 -0.00 0.05 -0.05 -0.04 2.09 2.05 1x55A1 GLU 223 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 1x55A1 GLU 223 HG2 -0.25 -0.05 -0.21 -0.04 2.34 1.79 1x55A1 GLU 223 HG3 -0.76 0.02 -0.03 -0.04 2.34 1.53 1x55A1 PHE 224 H -0.56 0.65 0.32 -0.55 8.34 8.19 1x55A1 PHE 224 HA -0.00 0.13 0.70 -0.75 4.62 4.69 1x55A1 PHE 224 HB2 0.00 -0.12 0.13 -0.04 3.15 3.12 1x55A1 PHE 224 HB3 -0.04 0.03 -0.23 -0.04 3.06 2.79 1x55A1 PHE 224 HD2 -0.06 0.06 -0.24 -0.04 7.28 6.99 1x55A1 PHE 224 HE2 -0.35 0.02 -0.17 -0.04 7.38 6.84 1x55A1 PHE 224 HZ -0.59 0.01 -0.08 -0.04 7.32 6.62 1x55A1 TRP 225 H 0.44 0.08 0.21 -0.55 7.97 8.15 1x55A1 TRP 225 HA -0.08 0.27 0.83 -0.75 4.62 4.89 1x55A1 TRP 225 HB2 0.08 -0.07 0.16 -0.04 3.23 3.36 1x55A1 TRP 225 HB3 0.07 0.04 -0.04 -0.04 3.23 3.26 1x55A1 TRP 225 HD1 0.04 -0.04 -0.07 -0.04 7.22 7.11 1x55A1 TRP 225 HE1 0.03 0.03 -0.08 -0.04 10.20 10.13 1x55A1 TRP 225 HE3 0.06 -0.04 -0.29 -0.04 7.59 7.28 1x55A1 TRP 225 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 1x55A1 TRP 225 HZ3 0.07 0.17 -0.18 -0.04 7.13 7.15 1x55A1 TRP 225 HH2 0.06 0.02 -0.03 -0.04 7.19 7.20 1x55A1 HIS 226 H 0.11 0.59 0.31 -0.55 8.41 8.88 1x55A1 HIS 226 HA 0.25 0.25 0.77 -0.75 4.63 5.14 1x55A1 HIS 226 HB2 -0.56 0.01 -0.09 -0.04 3.26 2.58 1x55A1 HIS 226 HB3 -0.15 -0.03 0.14 -0.04 3.20 3.12 1x55A1 HIS 226 HD2 0.19 0.17 -0.10 -0.04 6.97 7.19 1x55A1 HIS 226 HE1 0.15 -0.02 0.01 -0.04 7.75 7.84 1x55A1 LEU 227 H 0.31 0.60 0.41 -0.55 8.37 9.14 1x55A1 LEU 227 HA 0.19 0.29 1.11 -0.75 4.35 5.18 1x55A1 LEU 227 HB2 0.17 -0.02 0.08 -0.04 1.64 1.83 1x55A1 LEU 227 HB3 0.14 -0.05 0.23 -0.04 1.64 1.92 1x55A1 LEU 227 HG -0.03 -0.01 -0.23 -0.04 1.64 1.33 1x55A1 LEU 227 HD13 0.06 0.04 -0.07 -0.04 0.93 0.92 1x55A1 LEU 227 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1x55A1 GLU 228 H 0.05 0.71 0.45 -0.55 8.60 9.27 1x55A1 GLU 228 HA -0.27 0.29 1.21 -0.75 4.29 4.76 1x55A1 GLU 228 HB2 -0.14 -0.04 0.07 -0.04 2.09 1.94 1x55A1 GLU 228 HB3 -0.19 0.03 0.02 -0.04 1.99 1.81 1x55A1 GLU 228 HG2 -0.53 0.02 -0.11 -0.04 2.34 1.68 1x55A1 GLU 228 HG3 -0.46 0.06 -0.47 -0.04 2.34 1.42 1x55A1 LEU 229 H -0.65 0.46 0.42 -0.55 8.37 8.06 1x55A1 LEU 229 HA -0.01 0.33 1.12 -0.75 4.35 5.03 1x55A1 LEU 229 HB2 -1.27 -0.10 0.09 -0.04 1.64 0.31 1x55A1 LEU 229 HB3 -0.31 0.05 -0.02 -0.04 1.64 1.31 1x55A1 LEU 229 HG -0.52 0.11 -0.02 -0.04 1.64 1.17 1x55A1 LEU 229 HD13 -0.43 -0.00 -0.36 -0.04 0.93 0.09 1x55A1 LEU 229 HD23 -1.01 -0.00 -0.12 -0.04 0.89 -0.28 1x55A1 GLU 230 H 0.31 0.77 0.35 -0.55 8.60 9.48 1x55A1 GLU 230 HA 0.15 0.14 0.74 -0.75 4.29 4.57 1x55A1 GLU 230 HB2 0.06 -0.08 -0.24 -0.04 2.09 1.78 1x55A1 GLU 230 HB3 0.09 0.02 -0.13 -0.04 1.99 1.93 1x55A1 GLU 230 HG2 0.06 -0.04 -0.36 -0.04 2.34 1.97 1x55A1 GLU 230 HG3 0.10 0.06 -0.15 -0.04 2.34 2.31 1x55A1 ALA 231 H 0.16 0.58 0.34 -0.55 8.40 8.93 1x55A1 ALA 231 HA -0.03 0.37 1.17 -0.75 4.34 5.09 1x55A1 ALA 231 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 1x55A1 ALA 232 H -0.26 0.61 0.35 -0.55 8.40 8.56 1x55A1 ALA 232 HA -0.46 0.07 0.71 -0.75 4.34 3.90 1x55A1 ALA 232 HB3 -1.04 0.01 0.14 -0.04 1.41 0.48 1x55A1 TRP 233 H -0.38 0.65 0.29 -0.55 7.97 7.99 1x55A1 TRP 233 HA 0.01 0.00 0.37 -0.75 4.62 4.25 1x55A1 TRP 233 HB2 -0.02 0.12 0.08 -0.04 3.23 3.37 1x55A1 TRP 233 HB3 -0.01 -0.08 0.09 -0.04 3.23 3.19 1x55A1 TRP 233 HD1 -0.08 0.11 -0.16 -0.04 7.22 7.05 1x55A1 TRP 233 HE1 -0.07 0.04 -0.04 -0.04 10.20 10.09 1x55A1 TRP 233 HE3 0.00 -0.04 0.09 -0.04 7.59 7.61 1x55A1 TRP 233 HZ2 -0.03 0.03 0.01 -0.04 7.44 7.41 1x55A1 TRP 233 HZ3 0.02 -0.01 0.07 -0.04 7.13 7.16 1x55A1 TRP 233 HH2 0.01 0.02 0.03 -0.04 7.19 7.21 1x55A1 MET 234 H 0.09 0.33 -0.72 -0.55 8.47 7.62 1x55A1 MET 234 HA 0.14 -0.00 0.36 -0.75 4.52 4.26 1x55A1 MET 234 HB2 0.12 0.10 0.05 -0.04 2.15 2.38 1x55A1 MET 234 HB3 0.12 -0.09 -0.13 -0.04 2.03 1.90 1x55A1 MET 234 HG2 0.14 -0.04 -0.08 -0.04 2.63 2.61 1x55A1 MET 234 HG3 0.12 0.23 -0.06 -0.04 2.56 2.81 1x55A1 MET 234 HE3 0.13 0.03 -0.05 -0.04 2.10 2.16 1x55A1 ASP 235 H 0.09 0.06 0.15 -0.55 8.40 8.15 1x55A1 ASP 235 HA -0.03 0.27 0.75 -0.75 4.63 4.86 1x55A1 ASP 235 HB2 -0.03 -0.11 0.22 -0.04 2.71 2.74 1x55A1 ASP 235 HB3 0.07 0.17 0.08 -0.04 2.70 2.98 1x55A1 LEU 236 H -0.36 0.20 0.14 -0.55 8.37 7.80 1x55A1 LEU 236 HA -0.30 0.12 0.26 -0.75 4.35 3.68 1x55A1 LEU 236 HB2 -0.49 0.05 0.12 -0.04 1.64 1.28 1x55A1 LEU 236 HB3 -1.34 -0.02 0.11 -0.04 1.64 0.35 1x55A1 LEU 236 HG -1.00 0.02 -0.38 -0.04 1.64 0.24 1x55A1 LEU 236 HD13 -0.26 0.04 -0.25 -0.04 0.93 0.42 1x55A1 LEU 236 HD23 -0.86 -0.02 -0.16 -0.04 0.89 -0.20 1x55A1 TRP 237 H -0.84 0.09 -0.15 -0.55 7.97 6.53 1x55A1 TRP 237 HA -0.16 0.10 0.29 -0.75 4.62 4.10 1x55A1 TRP 237 HB2 -0.05 0.03 -0.01 -0.04 3.23 3.16 1x55A1 TRP 237 HB3 -0.10 0.10 0.01 -0.04 3.23 3.19 1x55A1 TRP 237 HD1 -0.03 0.04 0.03 -0.04 7.22 7.21 1x55A1 TRP 237 HE1 -0.03 0.04 0.02 -0.04 10.20 10.19 1x55A1 TRP 237 HE3 -0.29 0.05 -0.09 -0.04 7.59 7.22 1x55A1 TRP 237 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1x55A1 TRP 237 HZ3 -0.99 0.03 -0.11 -0.04 7.13 6.02 1x55A1 TRP 237 HH2 -0.26 0.00 -0.06 -0.04 7.19 6.83 1x55A1 ASP 238 H 0.10 -0.02 -0.32 -0.55 8.40 7.62 1x55A1 ASP 238 HA 0.11 0.11 0.43 -0.75 4.63 4.52 1x55A1 ASP 238 HB2 0.09 0.13 0.07 -0.04 2.71 2.96 1x55A1 ASP 238 HB3 0.13 0.11 -0.06 -0.04 2.70 2.84 1x55A1 ILE 239 H -0.00 0.51 -0.25 -0.55 8.25 7.95 1x55A1 ILE 239 HA 0.18 0.07 0.30 -0.75 4.18 3.97 1x55A1 ILE 239 HB 0.10 0.06 -0.14 -0.04 1.89 1.86 1x55A1 ILE 239 HG12 0.35 -0.05 -0.28 -0.04 1.49 1.46 1x55A1 ILE 239 HG13 0.36 -0.05 -0.13 -0.04 1.21 1.35 1x55A1 ILE 239 HG23 -0.04 0.02 -0.20 -0.04 0.93 0.67 1x55A1 ILE 239 HD13 0.41 0.03 -0.19 -0.04 0.88 1.09 1x55A1 MET 240 H -0.14 0.43 -0.36 -0.55 8.47 7.85 1x55A1 MET 240 HA -0.34 0.00 0.32 -0.75 4.52 3.76 1x55A1 MET 240 HB2 -0.27 0.09 0.08 -0.04 2.15 2.01 1x55A1 MET 240 HB3 -0.98 -0.00 -0.06 -0.04 2.03 0.95 1x55A1 MET 240 HG2 -0.69 -0.02 -0.13 -0.04 2.63 1.74 1x55A1 MET 240 HG3 -0.34 0.06 -0.11 -0.04 2.56 2.13 1x55A1 MET 240 HE3 -0.37 0.01 -0.15 -0.04 2.10 1.55 1x55A1 LYS 241 H -0.04 0.45 -0.21 -0.55 8.42 8.07 1x55A1 LYS 241 HA -0.04 -0.00 0.38 -0.75 4.32 3.91 1x55A1 LYS 241 HB2 0.08 0.16 0.15 -0.04 1.87 2.22 1x55A1 LYS 241 HB3 0.07 -0.01 -0.02 -0.04 1.79 1.79 1x55A1 LYS 241 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1x55A1 LYS 241 HG3 0.03 0.10 0.06 -0.04 1.46 1.61 1x55A1 LYS 241 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.61 1x55A1 LYS 241 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 1x55A1 LYS 241 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1x55A1 LYS 241 HE3 0.08 0.03 -0.03 -0.04 2.99 3.03 1x55A1 VAL 242 H 0.09 0.42 -0.21 -0.55 8.24 7.99 1x55A1 VAL 242 HA 0.21 0.04 0.39 -0.75 4.13 4.02 1x55A1 VAL 242 HB 0.21 0.11 0.08 -0.04 2.12 2.48 1x55A1 VAL 242 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.93 1x55A1 VAL 242 HG23 0.53 0.05 -0.03 -0.04 0.95 1.46 1x55A1 GLU 243 H -0.20 0.58 -0.24 -0.55 8.60 8.19 1x55A1 GLU 243 HA -0.57 -0.02 0.27 -0.75 4.29 3.22 1x55A1 GLU 243 HB2 -0.07 0.16 0.10 -0.04 2.09 2.23 1x55A1 GLU 243 HB3 -0.24 -0.06 -0.11 -0.04 1.99 1.54 1x55A1 GLU 243 HG2 -2.30 -0.06 -0.11 -0.04 2.34 -0.17 1x55A1 GLU 243 HG3 -1.05 0.17 -0.07 -0.04 2.34 1.34 1x55A1 GLU 244 H -0.10 0.54 -0.13 -0.55 8.60 8.35 1x55A1 GLU 244 HA -0.67 0.02 0.34 -0.75 4.29 3.24 1x55A1 GLU 244 HB2 -1.54 -0.02 -0.00 -0.04 2.09 0.48 1x55A1 GLU 244 HB3 -0.40 -0.01 0.03 -0.04 1.99 1.58 1x55A1 GLU 244 HG2 -0.14 0.19 0.19 -0.04 2.34 2.54 1x55A1 GLU 244 HG3 -0.24 0.03 -0.08 -0.04 2.34 2.01 1x55A1 GLU 245 H -0.22 0.53 -0.19 -0.55 8.60 8.17 1x55A1 GLU 245 HA -0.10 0.04 0.42 -0.75 4.29 3.90 1x55A1 GLU 245 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1x55A1 GLU 245 HB3 0.34 -0.03 0.01 -0.04 1.99 2.27 1x55A1 GLU 245 HG2 0.01 0.16 0.08 -0.04 2.34 2.56 1x55A1 GLU 245 HG3 0.22 -0.05 -0.04 -0.04 2.34 2.43 1x55A1 LEU 246 H -0.76 0.64 -0.09 -0.55 8.37 7.61 1x55A1 LEU 246 HA -1.55 0.02 0.39 -0.75 4.35 2.45 1x55A1 LEU 246 HB2 -1.36 0.03 0.04 -0.04 1.64 0.30 1x55A1 LEU 246 HB3 -0.53 0.06 0.10 -0.04 1.64 1.23 1x55A1 LEU 246 HG -0.27 -0.02 -0.32 -0.04 1.64 0.99 1x55A1 LEU 246 HD13 -0.33 -0.02 0.01 -0.04 0.93 0.55 1x55A1 LEU 246 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 1x55A1 VAL 247 H -0.27 0.66 -0.07 -0.55 8.24 8.01 1x55A1 VAL 247 HA -0.05 -0.02 0.40 -0.75 4.13 3.71 1x55A1 VAL 247 HB 0.09 0.08 0.06 -0.04 2.12 2.32 1x55A1 VAL 247 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.91 1x55A1 VAL 247 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 1x55A1 SER 248 H -0.04 0.52 -0.24 -0.55 8.46 8.15 1x55A1 SER 248 HA 0.15 0.12 0.39 -0.75 4.49 4.40 1x55A1 SER 248 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 1x55A1 SER 248 HB3 0.11 0.02 0.11 -0.04 3.93 4.13 1x55A1 TYR 249 H 0.00 0.57 -0.14 -0.55 8.29 8.18 1x55A1 TYR 249 HA 0.04 -0.01 0.44 -0.75 4.56 4.29 1x55A1 TYR 249 HB2 0.13 0.04 0.13 -0.04 3.06 3.32 1x55A1 TYR 249 HB3 -0.13 0.07 0.15 -0.04 2.98 3.02 1x55A1 TYR 249 HD2 0.12 0.03 -0.13 -0.04 7.15 7.13 1x55A1 TYR 249 HE2 0.08 0.01 0.03 -0.04 6.85 6.94 1x55A1 MET 250 H 0.01 0.67 -0.09 -0.55 8.47 8.51 1x55A1 MET 250 HA -0.04 -0.06 0.39 -0.75 4.52 4.05 1x55A1 MET 250 HB2 -0.02 0.15 0.19 -0.04 2.15 2.44 1x55A1 MET 250 HB3 -0.02 -0.09 0.03 -0.04 2.03 1.91 1x55A1 MET 250 HG2 0.01 0.03 0.03 -0.04 2.63 2.66 1x55A1 MET 250 HG3 -0.02 0.14 0.01 -0.04 2.56 2.65 1x55A1 MET 250 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 1x55A1 VAL 251 H -0.01 0.65 -0.13 -0.55 8.24 8.20 1x55A1 VAL 251 HA -0.07 -0.05 0.37 -0.75 4.13 3.63 1x55A1 VAL 251 HB 0.06 0.18 0.20 -0.04 2.12 2.52 1x55A1 VAL 251 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.86 1x55A1 VAL 251 HG23 0.12 -0.01 0.03 -0.04 0.95 1.05 1x55A1 GLN 252 H -0.07 0.76 0.07 -0.55 8.47 8.68 1x55A1 GLN 252 HA -0.06 0.01 0.41 -0.75 4.36 3.97 1x55A1 GLN 252 HB2 -0.09 0.02 0.16 -0.04 2.15 2.19 1x55A1 GLN 252 HB3 -0.05 -0.10 0.05 -0.04 2.02 1.88 1x55A1 GLN 252 HG2 0.03 0.31 0.19 -0.04 2.40 2.88 1x55A1 GLN 252 HG3 0.03 -0.10 0.04 -0.04 2.39 2.32 1x55A1 GLN 252 HE21 0.03 0.07 0.07 -0.04 6.97 7.10 1x55A1 GLN 252 HE22 0.07 0.44 0.10 -0.04 7.69 8.26 1x55A1 ARG 253 H -0.37 0.75 -0.00 -0.55 8.46 8.29 1x55A1 ARG 253 HA -0.20 -0.02 0.51 -0.75 4.34 3.88 1x55A1 ARG 253 HB2 -0.92 0.05 0.13 -0.04 1.90 1.12 1x55A1 ARG 253 HB3 -0.31 0.11 0.10 -0.04 1.80 1.66 1x55A1 ARG 253 HG2 -0.08 -0.04 0.00 -0.04 1.67 1.51 1x55A1 ARG 253 HG3 -0.10 -0.03 -0.12 -0.04 1.67 1.39 1x55A1 ARG 253 HD2 -0.07 -0.04 0.07 -0.04 3.22 3.14 1x55A1 ARG 253 HD3 -0.12 0.01 0.03 -0.04 3.22 3.10 1x55A1 THR 254 H -0.13 0.55 -0.24 -0.55 8.28 7.91 1x55A1 THR 254 HA -0.08 -0.03 0.48 -0.75 4.39 4.00 1x55A1 THR 254 HB -0.10 0.13 0.14 -0.04 4.32 4.45 1x55A1 THR 254 HG23 -0.08 -0.03 -0.01 -0.04 1.22 1.05 1x55A1 LEU 255 H -0.10 0.75 -0.02 -0.55 8.37 8.46 1x55A1 LEU 255 HA -0.07 -0.02 0.43 -0.75 4.35 3.93 1x55A1 LEU 255 HB2 -0.07 0.17 0.21 -0.04 1.64 1.91 1x55A1 LEU 255 HB3 -0.05 -0.06 -0.07 -0.04 1.64 1.42 1x55A1 LEU 255 HG -0.10 0.06 -0.00 -0.04 1.64 1.55 1x55A1 LEU 255 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.62 1x55A1 LEU 255 HD23 -0.08 -0.03 -0.00 -0.04 0.89 0.74 1x55A1 GLU 256 H -0.07 0.51 -0.25 -0.55 8.60 8.25 1x55A1 GLU 256 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 1x55A1 GLU 256 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 1x55A1 GLU 256 HB3 -0.06 0.16 0.19 -0.04 1.99 2.24 1x55A1 GLU 256 HG2 -0.02 -0.01 -0.18 -0.04 2.34 2.09 1x55A1 GLU 256 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1x55A1 LEU 257 H -0.05 0.36 -0.21 -0.55 8.37 7.92 1x55A1 LEU 257 HA -0.03 0.10 0.58 -0.75 4.35 4.25 1x55A1 LEU 257 HB2 -0.04 0.08 0.13 -0.04 1.64 1.77 1x55A1 LEU 257 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.54 1x55A1 LEU 257 HG -0.04 0.08 0.02 -0.04 1.64 1.67 1x55A1 LEU 257 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.84 1x55A1 LEU 257 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1x55A1 ARG 258 H -0.05 0.69 -0.03 -0.55 8.46 8.52 1x55A1 ARG 258 HA -0.03 0.13 0.83 -0.75 4.34 4.52 1x55A1 ARG 258 HB2 -0.06 0.18 0.10 -0.04 1.90 2.09 1x55A1 ARG 258 HB3 -0.04 -0.13 0.16 -0.04 1.80 1.76 1x55A1 ARG 258 HG2 -0.04 -0.06 -0.22 -0.04 1.67 1.31 1x55A1 ARG 258 HG3 -0.05 0.00 -0.00 -0.04 1.67 1.58 1x55A1 ARG 258 HD2 -0.03 0.10 -0.22 -0.04 3.22 3.03 1x55A1 ARG 258 HD3 -0.03 -0.07 -0.12 -0.04 3.22 2.96 1x55A1 LYS 259 H -0.03 0.30 -0.23 -0.55 8.42 7.90 1x55A1 LYS 259 HA -0.04 0.07 0.41 -0.75 4.32 4.01 1x55A1 LYS 259 HB2 -0.03 0.31 0.14 -0.04 1.87 2.24 1x55A1 LYS 259 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.73 1x55A1 LYS 259 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 1x55A1 LYS 259 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.41 1x55A1 LYS 259 HD2 -0.03 0.07 0.01 -0.04 1.69 1.71 1x55A1 LYS 259 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1x55A1 LYS 259 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1x55A1 LYS 259 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1x55A1 LYS 260 H -0.02 0.14 -0.17 -0.55 8.42 7.82 1x55A1 LYS 260 HA -0.02 0.07 0.33 -0.75 4.32 3.95 1x55A1 LYS 260 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1x55A1 LYS 260 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.78 1x55A1 LYS 260 HG2 -0.02 0.02 -0.24 -0.04 1.46 1.18 1x55A1 LYS 260 HG3 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1x55A1 LYS 260 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1x55A1 LYS 260 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1x55A1 LYS 260 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1x55A1 LYS 260 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1x55A1 GLU 261 H -0.00 0.09 -0.21 -0.55 8.60 7.93 1x55A1 GLU 261 HA 0.06 0.03 0.45 -0.75 4.29 4.07 1x55A1 GLU 261 HB2 0.00 0.10 0.12 -0.04 2.09 2.27 1x55A1 GLU 261 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 1x55A1 GLU 261 HG2 0.01 0.05 0.09 -0.04 2.34 2.45 1x55A1 GLU 261 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 1x55A1 ILE 262 H -0.00 0.57 -0.14 -0.55 8.25 8.13 1x55A1 ILE 262 HA 0.04 0.04 0.26 -0.75 4.18 3.77 1x55A1 ILE 262 HB -0.04 0.05 0.12 -0.04 1.89 1.98 1x55A1 ILE 262 HG12 -0.12 -0.01 -0.07 -0.04 1.49 1.25 1x55A1 ILE 262 HG13 -0.06 0.05 -0.00 -0.04 1.21 1.15 1x55A1 ILE 262 HG23 -0.10 0.00 -0.06 -0.04 0.93 0.73 1x55A1 ILE 262 HD13 -0.10 -0.03 -0.21 -0.04 0.88 0.50 1x55A1 GLU 263 H 0.00 0.55 -0.19 -0.55 8.60 8.41 1x55A1 GLU 263 HA -0.01 0.14 0.45 -0.75 4.29 4.12 1x55A1 GLU 263 HB2 -0.02 0.09 0.12 -0.04 2.09 2.25 1x55A1 GLU 263 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1x55A1 GLU 263 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1x55A1 GLU 263 HG3 -0.02 0.05 0.03 -0.04 2.34 2.35 1x55A1 MET 264 H 0.02 0.39 -0.37 -0.55 8.47 7.96 1x55A1 MET 264 HA -0.14 0.00 0.62 -0.75 4.52 4.25 1x55A1 MET 264 HB2 -0.22 0.19 0.07 -0.04 2.15 2.14 1x55A1 MET 264 HB3 -0.42 -0.12 0.08 -0.04 2.03 1.52 1x55A1 MET 264 HG2 -0.10 -0.09 0.03 -0.04 2.63 2.43 1x55A1 MET 264 HG3 -0.04 0.24 0.10 -0.04 2.56 2.82 1x55A1 MET 264 HE3 -0.12 -0.03 -0.12 -0.04 2.10 1.79 1x55A1 PHE 265 H 0.12 0.46 -0.28 -0.55 8.34 8.09 1x55A1 PHE 265 HA -0.04 0.10 0.84 -0.75 4.62 4.77 1x55A1 PHE 265 HB2 -0.07 0.09 0.11 -0.04 3.15 3.23 1x55A1 PHE 265 HB3 -0.06 0.29 0.07 -0.04 3.06 3.33 1x55A1 PHE 265 HD2 -0.05 0.19 0.00 -0.04 7.28 7.38 1x55A1 PHE 265 HE2 -0.06 -0.08 -0.06 -0.04 7.38 7.14 1x55A1 PHE 265 HZ -0.06 0.11 -0.01 -0.04 7.32 7.32 1x55A1 ARG 266 H 0.04 0.29 0.11 -0.55 8.46 8.35 1x55A1 ARG 266 HA 0.02 0.14 0.95 -0.75 4.34 4.68 1x55A1 ARG 266 HB2 -0.03 0.08 -0.04 -0.04 1.90 1.87 1x55A1 ARG 266 HB3 -0.04 -0.16 -0.24 -0.04 1.80 1.32 1x55A1 ARG 266 HG2 -0.05 -0.05 -0.02 -0.04 1.67 1.51 1x55A1 ARG 266 HG3 -0.05 0.06 -0.29 -0.04 1.67 1.35 1x55A1 ARG 266 HD2 -0.19 0.04 0.03 -0.04 3.22 3.06 1x55A1 ARG 266 HD3 -0.14 -0.02 0.01 -0.04 3.22 3.03 1x55A1 ASP 267 H 0.00 0.17 0.12 -0.55 8.40 8.15 1x55A1 ASP 267 HA -0.01 0.18 0.73 -0.75 4.63 4.77 1x55A1 ASP 267 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1x55A1 ASP 267 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.68 1x55A1 ASP 268 H -0.01 0.18 -0.04 -0.55 8.40 7.98 1x55A1 ASP 268 HA -0.01 0.15 0.90 -0.75 4.63 4.91 1x55A1 ASP 268 HB2 0.01 0.06 -0.11 -0.04 2.71 2.63 1x55A1 ASP 268 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 1x55A1 LEU 269 H -0.02 0.22 0.09 -0.55 8.37 8.11 1x55A1 LEU 269 HA -0.08 0.26 0.72 -0.75 4.35 4.50 1x55A1 LEU 269 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 1x55A1 LEU 269 HB3 -0.06 -0.01 0.14 -0.04 1.64 1.67 1x55A1 LEU 269 HG -0.04 0.01 -0.18 -0.04 1.64 1.39 1x55A1 LEU 269 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 1x55A1 LEU 269 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.72 1x55A1 THR 270 H -0.00 0.08 -0.23 -0.55 8.28 7.57 1x55A1 THR 270 HA 0.01 0.06 0.25 -0.75 4.39 3.96 1x55A1 THR 270 HB 0.03 -0.01 0.08 -0.04 4.32 4.37 1x55A1 THR 270 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1x55A1 THR 271 H 0.05 0.11 -0.13 -0.55 8.28 7.76 1x55A1 THR 271 HA 0.12 0.32 0.43 -0.75 4.39 4.50 1x55A1 THR 271 HB 0.41 -0.00 -0.11 -0.04 4.32 4.58 1x55A1 THR 271 HG23 0.16 -0.00 -0.03 -0.04 1.22 1.31 1x55A1 LEU 272 H -0.06 0.14 -0.35 -0.55 8.37 7.56 1x55A1 LEU 272 HA -0.05 0.06 0.50 -0.75 4.35 4.10 1x55A1 LEU 272 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 1x55A1 LEU 272 HB3 -0.17 -0.00 0.01 -0.04 1.64 1.44 1x55A1 LEU 272 HG -0.39 -0.06 0.01 -0.04 1.64 1.16 1x55A1 LEU 272 HD13 -0.28 0.05 0.05 -0.04 0.93 0.70 1x55A1 LEU 272 HD23 -1.01 -0.00 -0.04 -0.04 0.89 -0.20 1x55A1 LYS 273 H -0.02 0.48 0.02 -0.55 8.42 8.35 1x55A1 LYS 273 HA 0.00 0.03 0.42 -0.75 4.32 4.03 1x55A1 LYS 273 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1x55A1 LYS 273 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 1x55A1 LYS 273 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1x55A1 LYS 273 HG3 -0.01 -0.09 -0.06 -0.04 1.46 1.26 1x55A1 LYS 273 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1x55A1 LYS 273 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1x55A1 LYS 273 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1x55A1 LYS 273 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1x55A1 ASN 274 H 0.05 0.49 -0.26 -0.55 8.53 8.26 1x55A1 ASN 274 HA 0.06 -0.00 0.38 -0.75 4.76 4.45 1x55A1 ASN 274 HB2 0.08 0.17 0.19 -0.04 2.88 3.27 1x55A1 ASN 274 HB3 0.06 -0.10 0.10 -0.04 2.79 2.81 1x55A1 ASN 274 HD21 0.04 -0.16 -0.04 -0.04 7.03 6.82 1x55A1 ASN 274 HD22 0.06 0.45 0.07 -0.04 7.74 8.28 1x55A1 THR 275 H 0.08 0.44 -0.74 -0.55 8.28 7.52 1x55A1 THR 275 HA 0.06 0.03 0.52 -0.75 4.39 4.24 1x55A1 THR 275 HB 0.13 0.14 0.27 -0.04 4.32 4.81 1x55A1 THR 275 HG23 0.15 -0.06 -0.07 -0.04 1.22 1.21 1x55A1 GLU 276 H 0.25 0.58 0.24 -0.55 8.60 9.12 1x55A1 GLU 276 HA 0.17 0.05 0.65 -0.75 4.29 4.41 1x55A1 GLU 276 HB2 0.12 0.02 -0.09 -0.04 2.09 2.11 1x55A1 GLU 276 HB3 0.11 0.02 -0.01 -0.04 1.99 2.06 1x55A1 GLU 276 HG2 0.10 0.09 -0.54 -0.04 2.34 1.94 1x55A1 GLU 276 HG3 0.08 -0.04 -0.11 -0.04 2.34 2.23 1x55A1 PRO 277 HA -0.01 -0.10 0.31 -0.51 4.44 4.12 1x55A1 PRO 277 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 1x55A1 PRO 277 HB3 -0.10 -0.07 0.04 -0.04 2.02 1.85 1x55A1 PRO 277 HG2 0.00 0.02 -0.01 -0.04 2.03 2.00 1x55A1 PRO 277 HG3 -0.17 0.07 -0.21 -0.04 2.03 1.67 1x55A1 PRO 277 HD2 0.07 0.10 0.13 -0.04 3.68 3.94 1x55A1 PRO 277 HD3 0.06 0.14 0.18 -0.04 3.65 4.00 1x55A1 PRO 278 HA 0.05 -0.08 0.39 -0.51 4.44 4.29 1x55A1 PRO 278 HB2 0.13 0.10 -0.09 -0.04 2.28 2.38 1x55A1 PRO 278 HB3 0.07 -0.04 0.06 -0.04 2.02 2.07 1x55A1 PRO 278 HG2 0.11 0.04 0.08 -0.04 2.03 2.22 1x55A1 PRO 278 HG3 0.08 -0.03 0.06 -0.04 2.03 2.09 1x55A1 PRO 278 HD2 0.09 0.15 0.36 -0.04 3.68 4.24 1x55A1 PRO 278 HD3 0.07 0.03 0.11 -0.04 3.65 3.82 1x55A1 PHE 279 H 0.15 -0.02 0.08 -0.55 8.34 8.00 1x55A1 PHE 279 HA 0.06 0.26 0.64 -0.75 4.62 4.84 1x55A1 PHE 279 HB2 0.15 -0.17 -0.02 -0.04 3.15 3.06 1x55A1 PHE 279 HB3 -0.11 0.19 0.01 -0.04 3.06 3.10 1x55A1 PHE 279 HD2 -0.37 0.03 -0.25 -0.04 7.28 6.65 1x55A1 PHE 279 HE2 -0.14 -0.03 -0.27 -0.04 7.38 6.90 1x55A1 PHE 279 HZ -0.07 -0.01 -0.15 -0.04 7.32 7.05 1x55A1 PRO 280 HA 0.22 0.03 0.46 -0.51 4.44 4.64 1x55A1 PRO 280 HB2 0.13 -0.05 -0.00 -0.04 2.28 2.32 1x55A1 PRO 280 HB3 0.31 0.02 0.06 -0.04 2.02 2.37 1x55A1 PRO 280 HG2 0.25 0.01 0.05 -0.04 2.03 2.30 1x55A1 PRO 280 HG3 0.19 0.06 0.09 -0.04 2.03 2.32 1x55A1 PRO 280 HD2 0.07 0.37 0.27 -0.04 3.68 4.35 1x55A1 PRO 280 HD3 0.17 0.26 0.27 -0.04 3.65 4.30 1x55A1 ARG 281 H 0.25 0.22 0.18 -0.55 8.46 8.55 1x55A1 ARG 281 HA 0.40 0.17 0.95 -0.75 4.34 5.12 1x55A1 ARG 281 HB2 0.26 -0.02 0.11 -0.04 1.90 2.21 1x55A1 ARG 281 HB3 0.44 -0.07 -0.07 -0.04 1.80 2.06 1x55A1 ARG 281 HG2 0.22 -0.07 -0.08 -0.04 1.67 1.69 1x55A1 ARG 281 HG3 0.44 0.21 -0.38 -0.04 1.67 1.90 1x55A1 ARG 281 HD2 0.13 0.07 -0.05 -0.04 3.22 3.34 1x55A1 ARG 281 HD3 0.06 -0.08 -0.06 -0.04 3.22 3.10 1x55A1 ILE 282 H 0.26 0.76 0.27 -0.55 8.25 8.99 1x55A1 ILE 282 HA 0.16 0.13 0.79 -0.75 4.18 4.51 1x55A1 ILE 282 HB 0.06 -0.08 0.06 -0.04 1.89 1.89 1x55A1 ILE 282 HG12 0.17 0.13 -0.01 -0.04 1.49 1.74 1x55A1 ILE 282 HG13 0.08 -0.10 -0.05 -0.04 1.21 1.10 1x55A1 ILE 282 HG23 0.23 0.01 -0.13 -0.04 0.93 1.00 1x55A1 ILE 282 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.90 1x55A1 SER 283 H -0.13 0.13 0.16 -0.55 8.46 8.07 1x55A1 SER 283 HA -1.21 0.20 0.79 -0.75 4.49 3.51 1x55A1 SER 283 HB2 -0.17 0.05 0.22 -0.04 3.95 4.01 1x55A1 SER 283 HB3 -0.27 0.10 0.15 -0.04 3.93 3.87 1x55A1 TYR 284 H -0.24 0.82 0.30 -0.55 8.29 8.63 1x55A1 TYR 284 HA -0.33 0.06 0.47 -0.75 4.56 4.00 1x55A1 TYR 284 HB2 -0.85 -0.01 -0.14 -0.04 3.06 2.01 1x55A1 TYR 284 HB3 -0.30 0.25 0.05 -0.04 2.98 2.93 1x55A1 TYR 284 HD2 -0.48 0.00 -0.13 -0.04 7.15 6.50 1x55A1 TYR 284 HE2 -1.00 -0.01 0.01 -0.04 6.85 5.81 1x55A1 ASP 285 H 0.09 0.13 -0.16 -0.55 8.40 7.91 1x55A1 ASP 285 HA 0.25 0.08 0.38 -0.75 4.63 4.59 1x55A1 ASP 285 HB2 0.10 -0.05 0.07 -0.04 2.71 2.79 1x55A1 ASP 285 HB3 0.15 0.06 -0.00 -0.04 2.70 2.87 1x55A1 GLU 286 H -0.03 0.03 -0.19 -0.55 8.60 7.86 1x55A1 GLU 286 HA -0.00 0.07 0.47 -0.75 4.29 4.08 1x55A1 GLU 286 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 1x55A1 GLU 286 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 1x55A1 GLU 286 HG2 0.02 0.06 0.05 -0.04 2.34 2.44 1x55A1 GLU 286 HG3 0.01 -0.13 0.10 -0.04 2.34 2.29 1x55A1 ALA 287 H -0.12 0.47 -0.25 -0.55 8.40 7.96 1x55A1 ALA 287 HA -0.03 0.05 0.32 -0.75 4.34 3.93 1x55A1 ALA 287 HB3 -0.18 0.03 0.04 -0.04 1.41 1.26 1x55A1 ILE 288 H -0.32 0.58 -0.15 -0.55 8.25 7.81 1x55A1 ILE 288 HA -0.17 -0.00 0.38 -0.75 4.18 3.64 1x55A1 ILE 288 HB -0.07 0.13 0.13 -0.04 1.89 2.04 1x55A1 ILE 288 HG12 -1.00 0.18 0.04 -0.04 1.49 0.66 1x55A1 ILE 288 HG13 -0.44 -0.13 -0.05 -0.04 1.21 0.55 1x55A1 ILE 288 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 1x55A1 ILE 288 HD13 -0.31 -0.00 -0.23 -0.04 0.88 0.30 1x55A1 ASP 289 H -0.04 0.44 -0.21 -0.55 8.40 8.04 1x55A1 ASP 289 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1x55A1 ASP 289 HB2 -0.01 0.08 0.22 -0.04 2.71 2.96 1x55A1 ASP 289 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 1x55A1 ILE 290 H -0.03 0.68 -0.03 -0.55 8.25 8.32 1x55A1 ILE 290 HA -0.03 0.02 0.46 -0.75 4.18 3.88 1x55A1 ILE 290 HB -0.02 0.06 0.15 -0.04 1.89 2.04 1x55A1 ILE 290 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.40 1x55A1 ILE 290 HG13 -0.02 0.03 0.05 -0.04 1.21 1.22 1x55A1 ILE 290 HG23 -0.05 0.00 -0.15 -0.04 0.93 0.70 1x55A1 ILE 290 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1x55A1 LEU 291 H -0.04 0.66 -0.08 -0.55 8.37 8.36 1x55A1 LEU 291 HA -0.02 0.01 0.35 -0.75 4.35 3.94 1x55A1 LEU 291 HB2 -0.06 0.09 0.14 -0.04 1.64 1.77 1x55A1 LEU 291 HB3 -0.03 -0.10 -0.03 -0.04 1.64 1.44 1x55A1 LEU 291 HG -0.03 0.16 0.04 -0.04 1.64 1.77 1x55A1 LEU 291 HD13 -0.06 -0.05 -0.14 -0.04 0.93 0.64 1x55A1 LEU 291 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1x55A1 GLN 292 H -0.03 0.70 -0.04 -0.55 8.47 8.55 1x55A1 GLN 292 HA -0.01 0.18 0.54 -0.75 4.36 4.32 1x55A1 GLN 292 HB2 -0.01 0.05 0.16 -0.04 2.15 2.32 1x55A1 GLN 292 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.96 1x55A1 GLN 292 HG2 0.00 0.02 0.16 -0.04 2.40 2.55 1x55A1 GLN 292 HG3 -0.01 0.01 0.12 -0.04 2.39 2.47 1x55A1 GLN 292 HE21 0.06 -0.19 0.08 -0.04 6.97 6.87 1x55A1 GLN 292 HE22 0.03 0.67 0.29 -0.04 7.69 8.64 1x55A1 SER 293 H -0.02 0.55 -0.20 -0.55 8.46 8.25 1x55A1 SER 293 HA -0.01 -0.01 0.48 -0.75 4.49 4.19 1x55A1 SER 293 HB2 -0.02 -0.10 0.12 -0.04 3.95 3.91 1x55A1 SER 293 HB3 -0.02 0.10 0.17 -0.04 3.93 4.13 1x55A1 LYS 294 H -0.02 0.39 -0.31 -0.55 8.42 7.92 1x55A1 LYS 294 HA -0.02 0.13 0.79 -0.75 4.32 4.47 1x55A1 LYS 294 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.88 1x55A1 LYS 294 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.82 1x55A1 LYS 294 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.30 1x55A1 LYS 294 HG3 -0.03 0.19 -0.04 -0.04 1.46 1.53 1x55A1 LYS 294 HD2 -0.05 -0.04 -0.13 -0.04 1.69 1.43 1x55A1 LYS 294 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.46 1x55A1 LYS 294 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1x55A1 LYS 294 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1x55A1 GLY 295 H -0.01 0.42 -0.42 -0.55 8.43 7.87 1x55A1 GLY 295 HA2 -0.01 0.03 0.25 -0.51 4.01 3.78 1x55A1 GLY 295 HA3 -0.01 0.05 0.41 -0.51 4.01 3.94 1x55A1 VAL 296 H -0.01 0.54 -0.06 -0.55 8.24 8.16 1x55A1 VAL 296 HA -0.01 0.06 0.62 -0.75 4.13 4.05 1x55A1 VAL 296 HB -0.01 -0.04 -0.10 -0.04 2.12 1.93 1x55A1 VAL 296 HG13 -0.01 -0.04 -0.22 -0.04 0.97 0.66 1x55A1 VAL 296 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 1x55A1 ASN 297 H -0.00 0.14 0.07 -0.55 8.53 8.19 1x55A1 ASN 297 HA 0.00 0.14 0.43 -0.75 4.76 4.59 1x55A1 ASN 297 HB2 0.00 0.07 0.09 -0.04 2.88 3.00 1x55A1 ASN 297 HB3 0.00 -0.04 0.20 -0.04 2.79 2.91 1x55A1 ASN 297 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1x55A1 ASN 297 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 1x55A1 VAL 298 H -0.00 0.58 0.03 -0.55 8.24 8.30 1x55A1 VAL 298 HA 0.01 0.13 0.84 -0.75 4.13 4.36 1x55A1 VAL 298 HB -0.02 -0.05 -0.21 -0.04 2.12 1.81 1x55A1 VAL 298 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.76 1x55A1 VAL 298 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1x55A1 GLU 299 H 0.03 0.17 0.12 -0.55 8.60 8.38 1x55A1 GLU 299 HA 0.08 0.21 0.92 -0.75 4.29 4.75 1x55A1 GLU 299 HB2 0.07 -0.04 -0.00 -0.04 2.09 2.08 1x55A1 GLU 299 HB3 0.12 0.11 -0.06 -0.04 1.99 2.12 1x55A1 GLU 299 HG2 0.05 0.10 -0.22 -0.04 2.34 2.23 1x55A1 GLU 299 HG3 0.04 0.00 -0.16 -0.04 2.34 2.19 1x55A1 TRP 300 H 0.28 0.16 0.11 -0.55 7.97 7.98 1x55A1 TRP 300 HA 0.16 0.01 0.46 -0.75 4.62 4.50 1x55A1 TRP 300 HB2 0.05 0.02 0.14 -0.04 3.23 3.41 1x55A1 TRP 300 HB3 0.07 0.03 0.10 -0.04 3.23 3.39 1x55A1 TRP 300 HD1 0.10 0.01 0.02 -0.04 7.22 7.30 1x55A1 TRP 300 HE1 0.20 -0.05 -0.03 -0.04 10.20 10.28 1x55A1 TRP 300 HE3 0.07 0.02 -0.49 -0.04 7.59 7.15 1x55A1 TRP 300 HZ2 -0.00 0.01 -0.09 -0.04 7.44 7.32 1x55A1 TRP 300 HZ3 0.03 0.02 -0.04 -0.04 7.13 7.10 1x55A1 TRP 300 HH2 -0.01 0.07 -0.05 -0.04 7.19 7.16 1x55A1 GLY 301 H -0.38 0.15 0.20 -0.55 8.43 7.86 1x55A1 GLY 301 HA2 -0.52 -0.05 0.33 -0.51 4.01 3.25 1x55A1 GLY 301 HA3 0.09 0.17 0.71 -0.51 4.01 4.47 1x55A1 ASP 302 H 0.04 0.52 -0.05 -0.55 8.40 8.36 1x55A1 ASP 302 HA 0.01 0.04 0.49 -0.75 4.63 4.42 1x55A1 ASP 302 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1x55A1 ASP 302 HB3 0.02 0.09 0.02 -0.04 2.70 2.78 1x55A1 ASP 303 H 0.01 0.11 0.16 -0.55 8.40 8.13 1x55A1 ASP 303 HA 0.05 0.09 0.58 -0.75 4.63 4.59 1x55A1 ASP 303 HB2 -0.00 0.06 0.13 -0.04 2.71 2.85 1x55A1 ASP 303 HB3 0.01 -0.06 0.06 -0.04 2.70 2.66 1x55A1 LEU 304 H 0.13 0.18 0.10 -0.55 8.37 8.23 1x55A1 LEU 304 HA 0.03 0.09 0.81 -0.75 4.35 4.53 1x55A1 LEU 304 HB2 0.15 -0.01 0.16 -0.04 1.64 1.90 1x55A1 LEU 304 HB3 0.05 -0.00 -0.00 -0.04 1.64 1.64 1x55A1 LEU 304 HG 0.24 0.03 -0.01 -0.04 1.64 1.85 1x55A1 LEU 304 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1x55A1 LEU 304 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.57 1x55A1 GLY 305 H 0.01 0.18 0.01 -0.55 8.43 8.09 1x55A1 GLY 305 HA2 0.01 0.21 0.61 -0.51 4.01 4.32 1x55A1 GLY 305 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1x55A1 ALA 306 H 0.00 0.18 0.13 -0.55 8.40 8.17 1x55A1 ALA 306 HA -0.03 0.12 0.36 -0.75 4.34 4.04 1x55A1 ALA 306 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1x55A1 ASP 307 H -0.01 0.04 -0.21 -0.55 8.40 7.68 1x55A1 ASP 307 HA -0.01 0.17 0.40 -0.75 4.63 4.43 1x55A1 ASP 307 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 1x55A1 ASP 307 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.73 1x55A1 GLU 308 H -0.00 0.03 -0.24 -0.55 8.60 7.84 1x55A1 GLU 308 HA 0.00 0.11 0.44 -0.75 4.29 4.08 1x55A1 GLU 308 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1x55A1 GLU 308 HB3 -0.00 0.04 -0.07 -0.04 1.99 1.92 1x55A1 GLU 308 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 1x55A1 GLU 308 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.30 1x55A1 GLU 309 H 0.01 0.53 -0.18 -0.55 8.60 8.41 1x55A1 GLU 309 HA 0.06 -0.00 0.35 -0.75 4.29 3.94 1x55A1 GLU 309 HB2 -0.02 0.16 0.03 -0.04 2.09 2.22 1x55A1 GLU 309 HB3 -0.02 -0.07 -0.04 -0.04 1.99 1.82 1x55A1 GLU 309 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.20 1x55A1 GLU 309 HG3 0.01 0.20 -0.18 -0.04 2.34 2.33 1x55A1 ARG 310 H -0.00 0.42 -0.37 -0.55 8.46 7.96 1x55A1 ARG 310 HA 0.01 0.02 0.23 -0.75 4.34 3.84 1x55A1 ARG 310 HB2 -0.03 0.11 0.10 -0.04 1.90 2.04 1x55A1 ARG 310 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 1x55A1 ARG 310 HG2 -0.00 -0.03 -0.23 -0.04 1.67 1.37 1x55A1 ARG 310 HG3 -0.03 0.03 0.06 -0.04 1.67 1.68 1x55A1 ARG 310 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.11 1x55A1 ARG 310 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 1x55A1 VAL 311 H 0.01 0.41 -0.17 -0.55 8.24 7.95 1x55A1 VAL 311 HA 0.01 0.04 0.38 -0.75 4.13 3.80 1x55A1 VAL 311 HB 0.00 0.03 0.13 -0.04 2.12 2.24 1x55A1 VAL 311 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1x55A1 VAL 311 HG23 -0.00 0.04 0.04 -0.04 0.95 0.98 1x55A1 LEU 312 H 0.05 0.55 -0.15 -0.55 8.37 8.27 1x55A1 LEU 312 HA 0.05 0.00 0.34 -0.75 4.35 3.99 1x55A1 LEU 312 HB2 0.09 0.04 0.06 -0.04 1.64 1.79 1x55A1 LEU 312 HB3 0.21 0.11 0.04 -0.04 1.64 1.97 1x55A1 LEU 312 HG 0.28 0.01 -0.15 -0.04 1.64 1.74 1x55A1 LEU 312 HD13 0.08 -0.00 0.00 -0.04 0.93 0.96 1x55A1 LEU 312 HD23 0.17 -0.03 -0.10 -0.04 0.89 0.89 1x55A1 THR 313 H 0.14 0.53 -0.34 -0.55 8.28 8.07 1x55A1 THR 313 HA 0.26 0.02 0.27 -0.75 4.39 4.19 1x55A1 THR 313 HB 0.18 -0.18 0.09 -0.04 4.32 4.37 1x55A1 THR 313 HG23 0.18 0.12 -0.10 -0.04 1.22 1.37 1x55A1 GLU 314 H 0.03 0.48 -0.47 -0.55 8.60 8.09 1x55A1 GLU 314 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 1x55A1 GLU 314 HB2 -0.04 0.14 0.09 -0.04 2.09 2.24 1x55A1 GLU 314 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.93 1x55A1 GLU 314 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1x55A1 GLU 314 HG3 0.01 0.12 0.13 -0.04 2.34 2.56 1x55A1 GLU 315 H -0.16 0.39 -0.47 -0.55 8.60 7.82 1x55A1 GLU 315 HA -0.29 0.11 0.54 -0.75 4.29 3.89 1x55A1 GLU 315 HB2 -0.79 0.08 0.03 -0.04 2.09 1.37 1x55A1 GLU 315 HB3 -0.63 -0.07 0.12 -0.04 1.99 1.37 1x55A1 GLU 315 HG2 -0.16 0.07 -0.03 -0.04 2.34 2.18 1x55A1 GLU 315 HG3 -0.21 -0.07 -0.02 -0.04 2.34 2.00 1x55A1 PHE 316 H -0.11 0.55 -0.26 -0.55 8.34 7.97 1x55A1 PHE 316 HA -0.16 0.12 0.91 -0.75 4.62 4.74 1x55A1 PHE 316 HB2 -0.37 0.01 0.02 -0.04 3.15 2.76 1x55A1 PHE 316 HB3 -0.21 0.07 0.02 -0.04 3.06 2.90 1x55A1 PHE 316 HD2 -0.62 0.04 -0.08 -0.04 7.28 6.57 1x55A1 PHE 316 HE2 -0.35 -0.04 -0.12 -0.04 7.38 6.83 1x55A1 PHE 316 HZ -0.22 -0.09 -0.14 -0.04 7.32 6.83 1x55A1 ASP 317 H 0.10 0.17 0.12 -0.55 8.40 8.24 1x55A1 ASP 317 HA 0.08 0.17 0.90 -0.75 4.63 5.02 1x55A1 ASP 317 HB2 0.05 -0.05 0.13 -0.04 2.71 2.80 1x55A1 ASP 317 HB3 0.02 0.02 -0.09 -0.04 2.70 2.61 1x55A1 ARG 318 H 0.09 0.27 0.03 -0.55 8.46 8.29 1x55A1 ARG 318 HA 0.03 0.13 0.37 -0.75 4.34 4.11 1x55A1 ARG 318 HB2 -0.14 0.06 0.05 -0.04 1.90 1.83 1x55A1 ARG 318 HB3 0.02 0.08 -0.04 -0.04 1.80 1.83 1x55A1 ARG 318 HG2 0.03 -0.28 -0.07 -0.04 1.67 1.32 1x55A1 ARG 318 HG3 -0.15 0.22 -0.06 -0.04 1.67 1.64 1x55A1 ARG 318 HD2 0.10 -0.03 0.06 -0.04 3.22 3.30 1x55A1 ARG 318 HD3 0.07 0.29 0.09 -0.04 3.22 3.63 1x55A1 PRO 319 HA -0.56 0.26 0.63 -0.51 4.44 4.26 1x55A1 PRO 319 HB2 -1.46 -0.03 -0.06 -0.04 2.28 0.69 1x55A1 PRO 319 HB3 -0.73 -0.03 -0.04 -0.04 2.02 1.19 1x55A1 PRO 319 HG2 -0.47 0.03 -0.01 -0.04 2.03 1.55 1x55A1 PRO 319 HG3 -1.09 0.01 0.02 -0.04 2.03 0.93 1x55A1 PRO 319 HD2 -0.64 0.13 0.14 -0.04 3.68 3.27 1x55A1 PRO 319 HD3 -0.14 0.20 0.14 -0.04 3.65 3.81 1x55A1 PHE 320 H -0.75 0.46 0.32 -0.55 8.34 7.81 1x55A1 PHE 320 HA -0.30 0.19 0.73 -0.75 4.62 4.49 1x55A1 PHE 320 HB2 -0.58 0.02 -0.04 -0.04 3.15 2.50 1x55A1 PHE 320 HB3 -0.57 0.08 -0.19 -0.04 3.06 2.34 1x55A1 PHE 320 HD2 -0.53 0.15 -0.24 -0.04 7.28 6.62 1x55A1 PHE 320 HE2 -0.20 -0.04 -0.27 -0.04 7.38 6.84 1x55A1 PHE 320 HZ -0.09 -0.03 -0.29 -0.04 7.32 6.87 1x55A1 PHE 321 H 0.24 0.72 0.32 -0.55 8.34 9.07 1x55A1 PHE 321 HA -0.09 0.28 1.04 -0.75 4.62 5.10 1x55A1 PHE 321 HB2 0.19 -0.03 0.14 -0.04 3.15 3.40 1x55A1 PHE 321 HB3 0.16 -0.05 -0.08 -0.04 3.06 3.05 1x55A1 PHE 321 HD2 0.07 0.10 -0.21 -0.04 7.28 7.20 1x55A1 PHE 321 HE2 -0.09 -0.03 -0.13 -0.04 7.38 7.08 1x55A1 PHE 321 HZ -0.18 0.03 -0.05 -0.04 7.32 7.08 1x55A1 VAL 322 H 0.16 0.58 0.37 -0.55 8.24 8.80 1x55A1 VAL 322 HA 0.08 0.44 0.81 -0.75 4.13 4.70 1x55A1 VAL 322 HB 0.18 -0.07 0.13 -0.04 2.12 2.32 1x55A1 VAL 322 HG13 -0.24 -0.01 -0.20 -0.04 0.97 0.47 1x55A1 VAL 322 HG23 0.08 0.02 -0.16 -0.04 0.95 0.85 1x55A1 TYR 323 H -0.30 0.40 0.29 -0.55 8.29 8.13 1x55A1 TYR 323 HA 0.18 0.30 1.17 -0.75 4.56 5.47 1x55A1 TYR 323 HB2 0.05 -0.01 0.09 -0.04 3.06 3.15 1x55A1 TYR 323 HB3 0.11 0.01 -0.15 -0.04 2.98 2.91 1x55A1 TYR 323 HD2 0.26 0.03 -0.27 -0.04 7.15 7.13 1x55A1 TYR 323 HE2 0.20 0.04 -0.26 -0.04 6.85 6.79 1x55A1 GLY 324 H 0.25 0.50 0.42 -0.55 8.43 9.05 1x55A1 GLY 324 HA2 0.17 0.26 0.52 -0.51 4.01 4.45 1x55A1 GLY 324 HA3 0.21 -0.03 0.52 -0.51 4.01 4.21 1x55A1 TYR 325 H 0.25 0.10 0.15 -0.55 8.29 8.24 1x55A1 TYR 325 HA -0.58 0.08 0.48 -0.75 4.56 3.78 1x55A1 TYR 325 HB2 -0.17 -0.05 -0.01 -0.04 3.06 2.79 1x55A1 TYR 325 HB3 -0.34 0.15 -0.07 -0.04 2.98 2.68 1x55A1 TYR 325 HD2 -0.10 0.01 -0.07 -0.04 7.15 6.95 1x55A1 TYR 325 HE2 0.06 0.09 -0.05 -0.04 6.85 6.92 1x55A1 PRO 326 HA -0.09 0.20 0.57 -0.51 4.44 4.60 1x55A1 PRO 326 HB2 -0.39 -0.02 0.03 -0.04 2.28 1.85 1x55A1 PRO 326 HB3 -0.50 0.07 0.11 -0.04 2.02 1.67 1x55A1 PRO 326 HG2 -1.22 0.03 0.05 -0.04 2.03 0.84 1x55A1 PRO 326 HG3 -2.29 0.03 0.09 -0.04 2.03 -0.18 1x55A1 PRO 326 HD2 -0.92 0.12 0.13 -0.04 3.68 2.97 1x55A1 PRO 326 HD3 -2.36 0.11 0.21 -0.04 3.65 1.56 1x55A1 LYS 327 H 0.01 0.77 0.34 -0.55 8.42 8.99 1x55A1 LYS 327 HA -0.15 0.01 0.21 -0.75 4.32 3.64 1x55A1 LYS 327 HB2 -0.08 0.04 -0.29 -0.04 1.87 1.50 1x55A1 LYS 327 HB3 -0.15 0.00 0.07 -0.04 1.79 1.67 1x55A1 LYS 327 HG2 -0.67 -0.00 -0.23 -0.04 1.46 0.51 1x55A1 LYS 327 HG3 -0.23 -0.01 -0.10 -0.04 1.46 1.08 1x55A1 LYS 327 HD2 -0.07 0.11 -0.02 -0.04 1.69 1.66 1x55A1 LYS 327 HD3 -0.11 -0.02 -0.02 -0.04 1.68 1.49 1x55A1 LYS 327 HE2 -0.19 -0.01 -0.06 -0.04 2.99 2.69 1x55A1 LYS 327 HE3 -0.11 0.00 -0.04 -0.04 2.99 2.80 1x55A1 HIS 328 H 0.01 0.07 -0.24 -0.55 8.41 7.70 1x55A1 HIS 328 HA -0.04 0.24 0.37 -0.75 4.63 4.45 1x55A1 HIS 328 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.25 1x55A1 HIS 328 HB3 -0.02 0.03 0.12 -0.04 3.20 3.30 1x55A1 HIS 328 HD2 0.04 -0.02 0.02 -0.04 6.97 6.97 1x55A1 HIS 328 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.67 1x55A1 ILE 329 H -0.09 0.26 -0.39 -0.55 8.25 7.48 1x55A1 ILE 329 HA -0.04 0.20 0.81 -0.75 4.18 4.39 1x55A1 ILE 329 HB -0.06 -0.09 0.14 -0.04 1.89 1.84 1x55A1 ILE 329 HG12 -0.19 -0.04 -0.08 -0.04 1.49 1.14 1x55A1 ILE 329 HG13 -0.13 0.06 -0.20 -0.04 1.21 0.90 1x55A1 ILE 329 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.76 1x55A1 ILE 329 HD13 -0.11 -0.03 -0.19 -0.04 0.88 0.51 1x55A1 LYS 330 H -0.13 0.44 -0.18 -0.55 8.42 8.00 1x55A1 LYS 330 HA -0.17 0.10 0.85 -0.75 4.32 4.34 1x55A1 LYS 330 HB2 -0.18 0.18 -0.04 -0.04 1.87 1.79 1x55A1 LYS 330 HB3 -0.22 -0.11 -0.01 -0.04 1.79 1.41 1x55A1 LYS 330 HG2 -0.15 0.13 -0.37 -0.04 1.46 1.03 1x55A1 LYS 330 HG3 -0.12 -0.11 -0.19 -0.04 1.46 0.99 1x55A1 LYS 330 HD2 -0.25 0.20 -0.03 -0.04 1.69 1.57 1x55A1 LYS 330 HD3 -0.45 -0.06 -0.12 -0.04 1.68 1.00 1x55A1 LYS 330 HE2 -0.46 -0.09 -0.08 -0.04 2.99 2.32 1x55A1 LYS 330 HE3 -0.25 -0.02 -0.03 -0.04 2.99 2.65 1x55A1 ALA 331 H -0.29 0.05 0.07 -0.55 8.40 7.68 1x55A1 ALA 331 HA -0.17 0.08 0.22 -0.75 4.34 3.71 1x55A1 ALA 331 HB3 -0.73 0.01 0.06 -0.04 1.41 0.71 1x55A1 PHE 332 H 0.13 0.13 0.11 -0.55 8.34 8.15 1x55A1 PHE 332 HA -0.18 0.17 0.30 -0.75 4.62 4.16 1x55A1 PHE 332 HB2 -0.14 0.04 -0.09 -0.04 3.15 2.91 1x55A1 PHE 332 HB3 -0.15 0.02 0.07 -0.04 3.06 2.96 1x55A1 PHE 332 HD2 -0.11 -0.01 -0.13 -0.04 7.28 7.00 1x55A1 PHE 332 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 1x55A1 PHE 332 HZ -0.30 -0.03 -0.03 -0.04 7.32 6.92 1x55A1 TYR 333 H -1.40 0.02 -0.39 -0.55 8.29 5.97 1x55A1 TYR 333 HA -0.37 0.16 0.57 -0.75 4.56 4.18 1x55A1 TYR 333 HB2 -0.22 0.00 0.05 -0.04 3.06 2.85 1x55A1 TYR 333 HB3 -1.07 -0.00 -0.01 -0.04 2.98 1.86 1x55A1 TYR 333 HD2 -0.62 0.02 -0.28 -0.04 7.15 6.23 1x55A1 TYR 333 HE2 -0.09 0.10 -0.11 -0.04 6.85 6.71 1x55A1 MET 334 H -0.45 0.40 -0.32 -0.55 8.47 7.56 1x55A1 MET 334 HA -0.02 0.18 0.56 -0.75 4.52 4.48 1x55A1 MET 334 HB2 -0.22 0.09 -0.07 -0.04 2.15 1.91 1x55A1 MET 334 HB3 -0.12 -0.01 -0.09 -0.04 2.03 1.77 1x55A1 MET 334 HG2 -0.11 0.01 -0.15 -0.04 2.63 2.33 1x55A1 MET 334 HG3 -0.74 -0.04 -0.09 -0.04 2.56 1.65 1x55A1 MET 334 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.88 1x55A1 LYS 335 H -0.07 0.56 0.16 -0.55 8.42 8.51 1x55A1 LYS 335 HA -0.06 0.00 0.36 -0.75 4.32 3.87 1x55A1 LYS 335 HB2 -0.08 0.10 -0.56 -0.04 1.87 1.28 1x55A1 LYS 335 HB3 -0.07 -0.10 -0.03 -0.04 1.79 1.55 1x55A1 LYS 335 HG2 -0.02 0.26 -0.11 -0.04 1.46 1.54 1x55A1 LYS 335 HG3 -0.03 -0.11 0.04 -0.04 1.46 1.32 1x55A1 LYS 335 HD2 -0.07 0.21 -0.00 -0.04 1.69 1.79 1x55A1 LYS 335 HD3 -0.04 -0.08 0.00 -0.04 1.68 1.52 1x55A1 LYS 335 HE2 -0.01 -0.12 0.06 -0.04 2.99 2.88 1x55A1 LYS 335 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 1x55A1 GLU 336 H -0.03 0.09 0.16 -0.55 8.60 8.27 1x55A1 GLU 336 HA -0.02 0.18 0.69 -0.75 4.29 4.39 1x55A1 GLU 336 HB2 0.00 -0.11 -0.01 -0.04 2.09 1.93 1x55A1 GLU 336 HB3 0.01 0.11 -0.03 -0.04 1.99 2.05 1x55A1 GLU 336 HG2 -0.03 0.14 0.07 -0.04 2.34 2.49 1x55A1 GLU 336 HG3 -0.03 -0.05 0.10 -0.04 2.34 2.32 1x55A1 ASP 337 H 0.04 0.66 0.08 -0.55 8.40 8.63 1x55A1 ASP 337 HA 0.08 0.06 0.54 -0.75 4.63 4.56 1x55A1 ASP 337 HB2 0.10 -0.03 -0.20 -0.04 2.71 2.55 1x55A1 ASP 337 HB3 0.09 0.33 0.05 -0.04 2.70 3.13 1x55A1 PRO 338 HA 0.04 0.11 0.26 -0.51 4.44 4.34 1x55A1 PRO 338 HB2 0.05 0.03 -0.05 -0.04 2.28 2.28 1x55A1 PRO 338 HB3 0.04 0.04 0.06 -0.04 2.02 2.13 1x55A1 PRO 338 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1x55A1 PRO 338 HG3 0.05 0.10 0.09 -0.04 2.03 2.22 1x55A1 PRO 338 HD2 0.11 -0.01 0.18 -0.04 3.68 3.91 1x55A1 PRO 338 HD3 0.07 0.21 0.31 -0.04 3.65 4.21 1x55A1 ASN 339 H 0.08 0.06 -0.19 -0.55 8.53 7.94 1x55A1 ASN 339 HA 0.04 0.13 0.51 -0.75 4.76 4.69 1x55A1 ASN 339 HB2 0.09 -0.06 -0.01 -0.04 2.88 2.87 1x55A1 ASN 339 HB3 0.06 0.03 -0.01 -0.04 2.79 2.83 1x55A1 ASN 339 HD21 0.04 0.02 -0.00 -0.04 7.03 7.05 1x55A1 ASN 339 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 1x55A1 ASP 340 H 0.07 0.13 -0.61 -0.55 8.40 7.44 1x55A1 ASP 340 HA 0.04 0.19 0.59 -0.75 4.63 4.69 1x55A1 ASP 340 HB2 0.05 0.13 -0.20 -0.04 2.71 2.66 1x55A1 ASP 340 HB3 0.10 -0.08 0.05 -0.04 2.70 2.73 1x55A1 PRO 341 HA 0.04 0.16 0.39 -0.51 4.44 4.52 1x55A1 PRO 341 HB2 0.04 0.01 -0.00 -0.04 2.28 2.28 1x55A1 PRO 341 HB3 0.03 0.00 0.10 -0.04 2.02 2.12 1x55A1 PRO 341 HG2 0.03 0.02 0.03 -0.04 2.03 2.07 1x55A1 PRO 341 HG3 0.03 0.10 0.03 -0.04 2.03 2.15 1x55A1 PRO 341 HD2 0.03 0.06 0.10 -0.04 3.68 3.83 1x55A1 PRO 341 HD3 0.03 0.23 -0.09 -0.04 3.65 3.78 1x55A1 ARG 342 H 0.07 0.05 -0.52 -0.55 8.46 7.51 1x55A1 ARG 342 HA 0.13 0.10 0.61 -0.75 4.34 4.43 1x55A1 ARG 342 HB2 0.09 0.00 -0.02 -0.04 1.90 1.94 1x55A1 ARG 342 HB3 0.25 -0.04 0.05 -0.04 1.80 2.02 1x55A1 ARG 342 HG2 0.07 0.03 0.03 -0.04 1.67 1.75 1x55A1 ARG 342 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 1x55A1 ARG 342 HD2 -0.17 -0.01 -0.00 -0.04 3.22 3.00 1x55A1 ARG 342 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12 1x55A1 LYS 343 H 0.11 0.53 -0.04 -0.55 8.42 8.46 1x55A1 LYS 343 HA 0.09 0.13 0.83 -0.75 4.32 4.61 1x55A1 LYS 343 HB2 0.14 0.02 0.05 -0.04 1.87 2.04 1x55A1 LYS 343 HB3 0.12 0.02 -0.08 -0.04 1.79 1.81 1x55A1 LYS 343 HG2 0.30 0.09 -0.25 -0.04 1.46 1.56 1x55A1 LYS 343 HG3 0.33 -0.13 -0.28 -0.04 1.46 1.34 1x55A1 LYS 343 HD2 0.18 -0.02 -0.01 -0.04 1.69 1.80 1x55A1 LYS 343 HD3 0.21 -0.02 0.01 -0.04 1.68 1.84 1x55A1 LYS 343 HE2 0.46 0.04 0.02 -0.04 2.99 3.46 1x55A1 LYS 343 HE3 0.30 -0.02 -0.04 -0.04 2.99 3.20 1x55A1 VAL 344 H 0.01 0.66 0.16 -0.55 8.24 8.52 1x55A1 VAL 344 HA -0.01 0.12 0.91 -0.75 4.13 4.40 1x55A1 VAL 344 HB -0.08 0.03 -0.19 -0.04 2.12 1.84 1x55A1 VAL 344 HG13 -0.11 0.01 -0.30 -0.04 0.97 0.53 1x55A1 VAL 344 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.66 1x55A1 LEU 345 H -0.04 0.86 0.11 -0.55 8.37 8.76 1x55A1 LEU 345 HA -0.06 0.03 0.65 -0.75 4.35 4.21 1x55A1 LEU 345 HB2 -0.10 0.10 0.23 -0.04 1.64 1.82 1x55A1 LEU 345 HB3 -0.25 -0.15 0.20 -0.04 1.64 1.39 1x55A1 LEU 345 HG 0.01 0.03 -0.23 -0.04 1.64 1.42 1x55A1 LEU 345 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1x55A1 LEU 345 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 1x55A1 ALA 346 H 0.04 0.36 0.26 -0.55 8.40 8.51 1x55A1 ALA 346 HA -0.04 0.19 1.11 -0.75 4.34 4.84 1x55A1 ALA 346 HB3 -0.03 0.00 -0.00 -0.04 1.41 1.34 1x55A1 SER 347 H 0.01 0.67 0.32 -0.55 8.46 8.92 1x55A1 SER 347 HA 0.32 0.21 0.80 -0.75 4.49 5.07 1x55A1 SER 347 HB2 0.23 0.11 -0.01 -0.04 3.95 4.24 1x55A1 SER 347 HB3 0.06 -0.10 -0.15 -0.04 3.93 3.70 1x55A1 ASP 348 H 0.29 0.56 0.40 -0.55 8.40 9.10 1x55A1 ASP 348 HA 0.02 0.23 1.06 -0.75 4.63 5.18 1x55A1 ASP 348 HB2 0.10 -0.06 0.15 -0.04 2.71 2.86 1x55A1 ASP 348 HB3 -0.06 0.06 0.08 -0.04 2.70 2.73 1x55A1 MET 349 H -0.07 0.43 0.29 -0.55 8.47 8.57 1x55A1 MET 349 HA -0.39 0.32 0.98 -0.75 4.52 4.67 1x55A1 MET 349 HB2 -0.26 -0.02 -0.05 -0.04 2.15 1.78 1x55A1 MET 349 HB3 -0.22 -0.13 0.12 -0.04 2.03 1.76 1x55A1 MET 349 HG2 -0.52 0.08 -0.30 -0.04 2.63 1.84 1x55A1 MET 349 HG3 -0.77 0.03 -0.21 -0.04 2.56 1.58 1x55A1 MET 349 HE3 -0.13 0.03 -0.28 -0.04 2.10 1.67 1x55A1 LEU 350 H -0.85 0.83 0.27 -0.55 8.37 8.08 1x55A1 LEU 350 HA -0.43 0.08 0.44 -0.75 4.35 3.68 1x55A1 LEU 350 HB2 -1.73 0.07 -0.02 -0.04 1.64 -0.07 1x55A1 LEU 350 HB3 -0.68 0.12 -0.16 -0.04 1.64 0.88 1x55A1 LEU 350 HG -0.25 -0.12 -0.17 -0.04 1.64 1.07 1x55A1 LEU 350 HD13 -0.24 -0.01 -0.37 -0.04 0.93 0.28 1x55A1 LEU 350 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 1x55A1 ALA 351 H -0.41 0.80 0.15 -0.55 8.40 8.39 1x55A1 ALA 351 HA -0.96 0.10 0.67 -0.75 4.34 3.40 1x55A1 ALA 351 HB3 -1.17 0.01 0.01 -0.04 1.41 0.22 1x55A1 PRO 352 HA 0.12 0.08 0.42 -0.51 4.44 4.55 1x55A1 PRO 352 HB2 0.13 0.03 0.03 -0.04 2.28 2.44 1x55A1 PRO 352 HB3 0.09 0.11 -0.17 -0.04 2.02 2.01 1x55A1 PRO 352 HG2 0.33 0.04 -0.21 -0.04 2.03 2.14 1x55A1 PRO 352 HG3 0.08 0.04 -0.32 -0.04 2.03 1.79 1x55A1 PRO 352 HD2 -1.74 0.09 0.02 -0.04 3.68 2.01 1x55A1 PRO 352 HD3 -0.58 0.16 -0.34 -0.04 3.65 2.85 1x55A1 GLU 353 H 0.15 0.29 0.09 -0.55 8.60 8.58 1x55A1 GLU 353 HA 0.16 0.05 0.29 -0.75 4.29 4.04 1x55A1 GLU 353 HB2 0.52 0.16 -0.19 -0.04 2.09 2.54 1x55A1 GLU 353 HB3 0.32 0.03 0.15 -0.04 1.99 2.45 1x55A1 GLU 353 HG2 0.18 0.01 0.01 -0.04 2.34 2.50 1x55A1 GLU 353 HG3 0.24 -0.06 -0.10 -0.04 2.34 2.38 1x55A1 GLY 354 H 0.11 0.06 -0.28 -0.55 8.43 7.76 1x55A1 GLY 354 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1x55A1 GLY 354 HA3 -0.04 0.12 0.44 -0.51 4.01 4.03 1x55A1 TYR 355 H 0.22 0.41 -0.61 -0.55 8.29 7.76 1x55A1 TYR 355 HA -0.01 0.03 0.21 -0.75 4.56 4.04 1x55A1 TYR 355 HB2 -0.13 0.14 -0.07 -0.04 3.06 2.95 1x55A1 TYR 355 HB3 -0.04 -0.04 -0.09 -0.04 2.98 2.77 1x55A1 TYR 355 HD2 0.15 0.03 -0.12 -0.04 7.15 7.17 1x55A1 TYR 355 HE2 0.12 -0.00 -0.11 -0.04 6.85 6.82 1x55A1 GLY 356 H -0.06 0.47 -0.06 -0.55 8.43 8.24 1x55A1 GLY 356 HA2 -0.13 0.00 0.21 -0.51 4.01 3.58 1x55A1 GLY 356 HA3 -0.08 0.04 0.42 -0.51 4.01 3.87 1x55A1 GLU 357 H -0.12 0.07 0.13 -0.55 8.60 8.14 1x55A1 GLU 357 HA -0.20 0.08 0.20 -0.75 4.29 3.62 1x55A1 GLU 357 HB2 -0.11 -0.05 0.08 -0.04 2.09 1.98 1x55A1 GLU 357 HB3 -0.12 0.00 0.13 -0.04 1.99 1.96 1x55A1 GLU 357 HG2 -0.11 -0.00 -0.48 -0.04 2.34 1.71 1x55A1 GLU 357 HG3 -0.10 0.06 -0.06 -0.04 2.34 2.20 1x55A1 ILE 358 H -0.20 0.64 0.46 -0.55 8.25 8.60 1x55A1 ILE 358 HA -0.09 0.18 0.99 -0.75 4.18 4.50 1x55A1 ILE 358 HB -0.05 -0.07 0.06 -0.04 1.89 1.78 1x55A1 ILE 358 HG12 -0.29 0.05 -0.12 -0.04 1.49 1.09 1x55A1 ILE 358 HG13 -0.16 -0.05 -0.10 -0.04 1.21 0.86 1x55A1 ILE 358 HG23 -0.10 0.04 -0.20 -0.04 0.93 0.64 1x55A1 ILE 358 HD13 -0.19 0.00 -0.12 -0.04 0.88 0.54 1x55A1 ILE 359 H -0.11 0.33 0.37 -0.55 8.25 8.28 1x55A1 ILE 359 HA 0.07 0.39 1.06 -0.75 4.18 4.95 1x55A1 ILE 359 HB -0.07 -0.12 0.11 -0.04 1.89 1.77 1x55A1 ILE 359 HG12 0.16 0.03 -0.06 -0.04 1.49 1.58 1x55A1 ILE 359 HG13 -0.01 -0.04 -0.35 -0.04 1.21 0.77 1x55A1 ILE 359 HG23 0.05 -0.00 -0.27 -0.04 0.93 0.67 1x55A1 ILE 359 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.55 1x55A1 GLY 360 H 0.11 0.51 0.33 -0.55 8.43 8.84 1x55A1 GLY 360 HA2 0.01 0.18 0.89 -0.51 4.01 4.57 1x55A1 GLY 360 HA3 0.02 0.01 0.44 -0.51 4.01 3.96 1x55A1 GLY 361 H 0.04 0.63 0.40 -0.55 8.43 8.96 1x55A1 GLY 361 HA2 0.15 0.08 0.85 -0.51 4.01 4.58 1x55A1 GLY 361 HA3 0.17 0.05 0.47 -0.51 4.01 4.19 1x55A1 SER 362 H 0.08 0.65 0.43 -0.55 8.46 9.07 1x55A1 SER 362 HA -0.05 -0.01 0.70 -0.75 4.49 4.38 1x55A1 SER 362 HB2 -0.03 0.11 0.20 -0.04 3.95 4.18 1x55A1 SER 362 HB3 0.04 -0.04 -0.24 -0.04 3.93 3.65 1x55A1 GLN 363 H -0.13 0.43 0.36 -0.55 8.47 8.58 1x55A1 GLN 363 HA -0.09 0.16 0.97 -0.75 4.36 4.64 1x55A1 GLN 363 HB2 -0.18 -0.23 0.19 -0.04 2.15 1.89 1x55A1 GLN 363 HB3 -0.13 -0.01 0.22 -0.04 2.02 2.06 1x55A1 GLN 363 HG2 -0.11 0.14 0.03 -0.04 2.40 2.42 1x55A1 GLN 363 HG3 -0.11 0.24 0.15 -0.04 2.39 2.62 1x55A1 GLN 363 HE21 0.01 -0.02 0.04 -0.04 6.97 6.95 1x55A1 GLN 363 HE22 -0.04 0.07 0.08 -0.04 7.69 7.76 1x55A1 ARG 364 H -0.25 0.75 0.43 -0.55 8.46 8.84 1x55A1 ARG 364 HA -0.04 0.16 0.71 -0.75 4.34 4.42 1x55A1 ARG 364 HB2 -0.75 0.03 -0.07 -0.04 1.90 1.08 1x55A1 ARG 364 HB3 -0.13 0.05 0.01 -0.04 1.80 1.69 1x55A1 ARG 364 HG2 -0.25 0.07 -0.20 -0.04 1.67 1.25 1x55A1 ARG 364 HG3 -0.01 -0.02 -0.14 -0.04 1.67 1.45 1x55A1 ARG 364 HD2 -0.03 0.00 -0.22 -0.04 3.22 2.93 1x55A1 ARG 364 HD3 -0.03 -0.07 -0.56 -0.04 3.22 2.53 1x55A1 GLU 365 H -0.06 0.69 0.19 -0.55 8.60 8.88 1x55A1 GLU 365 HA -0.07 -0.08 0.46 -0.75 4.29 3.85 1x55A1 GLU 365 HB2 -0.06 0.14 -0.20 -0.04 2.09 1.92 1x55A1 GLU 365 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 1x55A1 GLU 365 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.15 1x55A1 GLU 365 HG3 -0.05 0.03 -0.10 -0.04 2.34 2.18 1x55A1 ASP 366 H -0.05 0.04 0.23 -0.55 8.40 8.07 1x55A1 ASP 366 HA 0.00 0.28 0.83 -0.75 4.63 5.00 1x55A1 ASP 366 HB2 0.05 -0.00 -0.02 -0.04 2.71 2.69 1x55A1 ASP 366 HB3 -0.02 0.14 -0.03 -0.04 2.70 2.75 1x55A1 ASP 367 H -0.02 0.00 0.04 -0.55 8.40 7.88 1x55A1 ASP 367 HA 0.03 0.25 0.92 -0.75 4.63 5.08 1x55A1 ASP 367 HB2 0.01 0.09 0.08 -0.04 2.71 2.86 1x55A1 ASP 367 HB3 0.00 -0.06 0.15 -0.04 2.70 2.75 1x55A1 TYR 368 H 0.12 0.31 0.18 -0.55 8.29 8.36 1x55A1 TYR 368 HA -0.06 0.11 0.28 -0.75 4.56 4.14 1x55A1 TYR 368 HB2 -0.08 0.27 0.06 -0.04 3.06 3.27 1x55A1 TYR 368 HB3 -0.05 -0.07 0.16 -0.04 2.98 2.98 1x55A1 TYR 368 HD2 -0.07 0.06 -0.19 -0.04 7.15 6.91 1x55A1 TYR 368 HE2 -0.04 -0.00 -0.12 -0.04 6.85 6.65 1x55A1 ASP 369 H 0.15 0.13 -0.05 -0.55 8.40 8.08 1x55A1 ASP 369 HA 0.04 0.09 0.32 -0.75 4.63 4.33 1x55A1 ASP 369 HB2 0.06 -0.03 0.08 -0.04 2.71 2.77 1x55A1 ASP 369 HB3 0.05 0.05 0.00 -0.04 2.70 2.76 1x55A1 LYS 370 H -0.00 0.04 -0.29 -0.55 8.42 7.61 1x55A1 LYS 370 HA -0.02 0.07 0.34 -0.75 4.32 3.97 1x55A1 LYS 370 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 1x55A1 LYS 370 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 1x55A1 LYS 370 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 1x55A1 LYS 370 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 1x55A1 LYS 370 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1x55A1 LYS 370 HD3 -0.00 0.05 0.02 -0.04 1.68 1.71 1x55A1 LYS 370 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 1x55A1 LYS 370 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1x55A1 LEU 371 H -0.08 0.52 -0.16 -0.55 8.37 8.09 1x55A1 LEU 371 HA -0.03 0.09 0.43 -0.75 4.35 4.09 1x55A1 LEU 371 HB2 -0.08 0.01 -0.01 -0.04 1.64 1.52 1x55A1 LEU 371 HB3 -0.17 0.08 0.06 -0.04 1.64 1.57 1x55A1 LEU 371 HG -0.03 -0.05 -0.29 -0.04 1.64 1.23 1x55A1 LEU 371 HD13 0.15 -0.02 -0.02 -0.04 0.93 1.01 1x55A1 LEU 371 HD23 -0.19 0.01 -0.14 -0.04 0.89 0.53 1x55A1 LEU 372 H -0.29 0.66 -0.04 -0.55 8.37 8.15 1x55A1 LEU 372 HA -0.17 -0.02 0.45 -0.75 4.35 3.85 1x55A1 LEU 372 HB2 -0.54 0.01 0.09 -0.04 1.64 1.16 1x55A1 LEU 372 HB3 -0.22 0.09 0.14 -0.04 1.64 1.61 1x55A1 LEU 372 HG -0.06 0.01 -0.25 -0.04 1.64 1.30 1x55A1 LEU 372 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 1x55A1 LEU 372 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1x55A1 ASN 373 H -0.07 0.59 -0.16 -0.55 8.53 8.33 1x55A1 ASN 373 HA -0.03 -0.01 0.44 -0.75 4.76 4.41 1x55A1 ASN 373 HB2 -0.02 0.01 0.12 -0.04 2.88 2.95 1x55A1 ASN 373 HB3 -0.02 0.11 0.13 -0.04 2.79 2.98 1x55A1 ASN 373 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 1x55A1 ASN 373 HD22 0.01 0.06 -0.20 -0.04 7.74 7.57 1x55A1 ARG 374 H -0.02 0.51 -0.13 -0.55 8.46 8.26 1x55A1 ARG 374 HA 0.00 0.00 0.46 -0.75 4.34 4.06 1x55A1 ARG 374 HB2 0.03 0.09 0.21 -0.04 1.90 2.19 1x55A1 ARG 374 HB3 0.04 -0.04 0.07 -0.04 1.80 1.84 1x55A1 ARG 374 HG2 -0.02 0.05 0.08 -0.04 1.67 1.74 1x55A1 ARG 374 HG3 -0.03 0.05 0.03 -0.04 1.67 1.68 1x55A1 ARG 374 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1x55A1 ARG 374 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 1x55A1 ILE 375 H -0.03 0.62 -0.06 -0.55 8.25 8.22 1x55A1 ILE 375 HA -0.25 -0.04 0.43 -0.75 4.18 3.57 1x55A1 ILE 375 HB -0.11 0.16 0.15 -0.04 1.89 2.05 1x55A1 ILE 375 HG12 -0.52 -0.08 -0.06 -0.04 1.49 0.79 1x55A1 ILE 375 HG13 0.02 0.17 0.00 -0.04 1.21 1.36 1x55A1 ILE 375 HG23 -0.20 -0.01 -0.31 -0.04 0.93 0.36 1x55A1 ILE 375 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.62 1x55A1 LEU 376 H -0.06 0.54 -0.14 -0.55 8.37 8.17 1x55A1 LEU 376 HA -0.04 0.10 0.44 -0.75 4.35 4.09 1x55A1 LEU 376 HB2 -0.02 0.10 0.17 -0.04 1.64 1.85 1x55A1 LEU 376 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 1x55A1 LEU 376 HG -0.04 0.10 0.08 -0.04 1.64 1.74 1x55A1 LEU 376 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 1x55A1 LEU 376 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.87 1x55A1 GLU 377 H -0.02 0.61 -0.05 -0.55 8.60 8.60 1x55A1 GLU 377 HA -0.00 -0.00 0.46 -0.75 4.29 3.99 1x55A1 GLU 377 HB2 0.02 0.09 0.17 -0.04 2.09 2.33 1x55A1 GLU 377 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 1x55A1 GLU 377 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1x55A1 GLU 377 HG3 0.01 0.18 0.10 -0.04 2.34 2.58 1x55A1 GLU 378 H -0.04 0.44 -0.34 -0.55 8.60 8.11 1x55A1 GLU 378 HA -0.02 0.11 0.63 -0.75 4.29 4.26 1x55A1 GLU 378 HB2 -0.12 0.06 0.12 -0.04 2.09 2.11 1x55A1 GLU 378 HB3 -0.08 -0.12 0.14 -0.04 1.99 1.89 1x55A1 GLU 378 HG2 0.01 0.22 0.03 -0.04 2.34 2.56 1x55A1 GLU 378 HG3 0.02 -0.16 0.01 -0.04 2.34 2.16 1x55A1 GLY 379 H -0.04 0.42 -0.54 -0.55 8.43 7.73 1x55A1 GLY 379 HA2 -0.03 0.05 0.29 -0.51 4.01 3.82 1x55A1 GLY 379 HA3 -0.03 -0.01 0.45 -0.51 4.01 3.91 1x55A1 MET 380 H -0.09 0.52 -0.09 -0.55 8.47 8.26 1x55A1 MET 380 HA -0.02 0.09 0.75 -0.75 4.52 4.59 1x55A1 MET 380 HB2 -0.28 0.05 -0.03 -0.04 2.15 1.85 1x55A1 MET 380 HB3 -0.18 -0.09 -0.05 -0.04 2.03 1.67 1x55A1 MET 380 HG2 -0.20 -0.07 -0.08 -0.04 2.63 2.24 1x55A1 MET 380 HG3 -0.18 0.14 -0.30 -0.04 2.56 2.18 1x55A1 MET 380 HE3 -1.60 -0.01 -0.05 -0.04 2.10 0.39 1x55A1 ASP 381 H 0.08 0.14 0.10 -0.55 8.40 8.17 1x55A1 ASP 381 HA 0.03 0.24 0.67 -0.75 4.63 4.81 1x55A1 ASP 381 HB2 0.04 0.12 0.09 -0.04 2.71 2.91 1x55A1 ASP 381 HB3 0.07 -0.07 0.19 -0.04 2.70 2.85 1x55A1 PRO 382 HA 0.09 0.07 0.22 -0.51 4.44 4.32 1x55A1 PRO 382 HB2 0.04 0.02 -0.05 -0.04 2.28 2.25 1x55A1 PRO 382 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1x55A1 PRO 382 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 1x55A1 PRO 382 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1x55A1 PRO 382 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 1x55A1 PRO 382 HD3 0.01 0.46 0.32 -0.04 3.65 4.39 1x55A1 LYS 383 H 0.06 0.14 -0.36 -0.55 8.42 7.71 1x55A1 LYS 383 HA 0.07 0.07 0.46 -0.75 4.32 4.17 1x55A1 LYS 383 HB2 0.04 0.00 0.03 -0.04 1.87 1.90 1x55A1 LYS 383 HB3 0.04 0.05 0.00 -0.04 1.79 1.85 1x55A1 LYS 383 HG2 0.04 -0.02 0.02 -0.04 1.46 1.45 1x55A1 LYS 383 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1x55A1 LYS 383 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 1x55A1 LYS 383 HD3 0.06 -0.03 0.04 -0.04 1.68 1.70 1x55A1 LYS 383 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1x55A1 LYS 383 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.89 1x55A1 ASP 384 H 0.06 0.36 -0.20 -0.55 8.40 8.07 1x55A1 ASP 384 HA -0.04 0.09 0.45 -0.75 4.63 4.38 1x55A1 ASP 384 HB2 -0.16 0.11 0.07 -0.04 2.71 2.69 1x55A1 ASP 384 HB3 -0.36 0.04 0.10 -0.04 2.70 2.44 1x55A1 TYR 385 H 0.11 0.39 -0.60 -0.55 8.29 7.64 1x55A1 TYR 385 HA -0.29 0.13 0.81 -0.75 4.56 4.46 1x55A1 TYR 385 HB2 -0.08 0.07 -0.03 -0.04 3.06 2.98 1x55A1 TYR 385 HB3 -0.10 -0.07 0.10 -0.04 2.98 2.87 1x55A1 TYR 385 HD2 -0.20 0.06 -0.12 -0.04 7.15 6.86 1x55A1 TYR 385 HE2 -0.11 0.03 -0.05 -0.04 6.85 6.67 1x55A1 GLU 386 H 0.09 0.36 -0.11 -0.55 8.60 8.39 1x55A1 GLU 386 HA 0.08 0.05 0.37 -0.75 4.29 4.04 1x55A1 GLU 386 HB2 0.10 0.06 0.15 -0.04 2.09 2.35 1x55A1 GLU 386 HB3 0.15 0.02 0.10 -0.04 1.99 2.22 1x55A1 GLU 386 HG2 0.14 -0.02 -0.16 -0.04 2.34 2.25 1x55A1 GLU 386 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 1x55A1 TRP 387 H 0.30 0.16 -0.22 -0.55 7.97 7.66 1x55A1 TRP 387 HA 0.08 0.09 0.39 -0.75 4.62 4.43 1x55A1 TRP 387 HB2 0.05 0.06 0.01 -0.04 3.23 3.31 1x55A1 TRP 387 HB3 0.05 0.02 0.05 -0.04 3.23 3.31 1x55A1 TRP 387 HD1 -0.00 0.03 -0.06 -0.04 7.22 7.15 1x55A1 TRP 387 HE1 -0.11 0.06 0.01 -0.04 10.20 10.12 1x55A1 TRP 387 HE3 0.04 0.02 -0.28 -0.04 7.59 7.33 1x55A1 TRP 387 HZ2 -0.55 -0.04 -0.07 -0.04 7.44 6.73 1x55A1 TRP 387 HZ3 -0.05 0.11 -0.13 -0.04 7.13 7.02 1x55A1 TRP 387 HH2 -0.95 -0.18 -0.49 -0.04 7.19 5.53 1x55A1 TYR 388 H -0.81 0.11 -0.39 -0.55 8.29 6.65 1x55A1 TYR 388 HA -0.59 0.09 0.38 -0.75 4.56 3.69 1x55A1 TYR 388 HB2 -1.54 -0.07 0.05 -0.04 3.06 1.46 1x55A1 TYR 388 HB3 -0.44 0.14 0.10 -0.04 2.98 2.74 1x55A1 TYR 388 HD2 -0.29 0.04 -0.06 -0.04 7.15 6.80 1x55A1 TYR 388 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 1x55A1 LEU 389 H -0.07 0.57 -0.08 -0.55 8.37 8.24 1x55A1 LEU 389 HA -0.17 0.04 0.47 -0.75 4.35 3.94 1x55A1 LEU 389 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 1x55A1 LEU 389 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 1x55A1 LEU 389 HG -0.05 0.02 -0.06 -0.04 1.64 1.51 1x55A1 LEU 389 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1x55A1 LEU 389 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.31 1x55A1 ASP 390 H 0.06 0.53 -0.22 -0.55 8.40 8.22 1x55A1 ASP 390 HA -0.01 -0.02 0.39 -0.75 4.63 4.24 1x55A1 ASP 390 HB2 0.18 0.33 0.16 -0.04 2.71 3.34 1x55A1 ASP 390 HB3 0.28 -0.03 -0.01 -0.04 2.70 2.90 1x55A1 LEU 391 H -0.10 0.37 -0.56 -0.55 8.37 7.53 1x55A1 LEU 391 HA -0.33 0.08 0.35 -0.75 4.35 3.69 1x55A1 LEU 391 HB2 -0.22 0.13 0.01 -0.04 1.64 1.52 1x55A1 LEU 391 HB3 -0.19 0.01 0.04 -0.04 1.64 1.45 1x55A1 LEU 391 HG 0.01 0.13 0.08 -0.04 1.64 1.81 1x55A1 LEU 391 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 1x55A1 LEU 391 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1x55A1 ARG 392 H -0.08 0.55 -0.49 -0.55 8.46 7.88 1x55A1 ARG 392 HA -0.01 0.17 0.77 -0.75 4.34 4.51 1x55A1 ARG 392 HB2 0.05 0.17 0.05 -0.04 1.90 2.13 1x55A1 ARG 392 HB3 0.08 -0.23 0.04 -0.04 1.80 1.65 1x55A1 ARG 392 HG2 -0.06 -0.14 -0.52 -0.04 1.67 0.91 1x55A1 ARG 392 HG3 -0.01 0.10 -0.18 -0.04 1.67 1.55 1x55A1 ARG 392 HD2 -0.18 -0.10 -0.33 -0.04 3.22 2.57 1x55A1 ARG 392 HD3 -0.27 -0.03 -0.09 -0.04 3.22 2.79 1x55A1 ARG 393 H -0.17 0.48 -0.25 -0.55 8.46 7.96 1x55A1 ARG 393 HA -0.26 0.13 0.92 -0.75 4.34 4.38 1x55A1 ARG 393 HB2 -0.78 0.13 0.14 -0.04 1.90 1.35 1x55A1 ARG 393 HB3 -0.79 -0.04 0.02 -0.04 1.80 0.95 1x55A1 ARG 393 HG2 -0.53 -0.04 -0.08 -0.04 1.67 0.97 1x55A1 ARG 393 HG3 -0.07 0.14 -0.17 -0.04 1.67 1.53 1x55A1 ARG 393 HD2 -0.15 -0.04 -0.11 -0.04 3.22 2.88 1x55A1 ARG 393 HD3 -0.21 0.00 -0.05 -0.04 3.22 2.92 1x55A1 TYR 394 H -0.16 0.35 -0.01 -0.55 8.29 7.92 1x55A1 TYR 394 HA -0.06 0.17 0.87 -0.75 4.56 4.80 1x55A1 TYR 394 HB2 -0.15 0.06 0.16 -0.04 3.06 3.09 1x55A1 TYR 394 HB3 -0.08 0.01 0.15 -0.04 2.98 3.01 1x55A1 TYR 394 HD2 -0.05 0.06 -0.00 -0.04 7.15 7.11 1x55A1 TYR 394 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 1x55A1 GLY 395 H 0.00 0.14 -0.25 -0.55 8.43 7.77 1x55A1 GLY 395 HA2 0.08 0.00 0.27 -0.51 4.01 3.84 1x55A1 GLY 395 HA3 0.09 0.15 0.64 -0.51 4.01 4.38 1x55A1 SER 396 H 0.02 -0.07 -0.12 -0.55 8.46 7.75 1x55A1 SER 396 HA 0.19 0.20 0.46 -0.75 4.49 4.58 1x55A1 SER 396 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 1x55A1 SER 396 HB3 0.05 -0.10 0.10 -0.04 3.93 3.94 1x55A1 VAL 397 H 0.16 0.25 0.25 -0.55 8.24 8.36 1x55A1 VAL 397 HA 0.05 0.13 0.66 -0.75 4.13 4.21 1x55A1 VAL 397 HB -0.62 -0.02 0.18 -0.04 2.12 1.61 1x55A1 VAL 397 HG13 -0.25 0.07 -0.08 -0.04 0.97 0.67 1x55A1 VAL 397 HG23 -0.73 0.01 -0.03 -0.04 0.95 0.16 1x55A1 PRO 398 HA 0.00 0.04 0.56 -0.51 4.44 4.52 1x55A1 PRO 398 HB2 0.07 0.07 -0.18 -0.04 2.28 2.21 1x55A1 PRO 398 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 1x55A1 PRO 398 HG2 0.24 0.06 0.11 -0.04 2.03 2.40 1x55A1 PRO 398 HG3 0.14 0.02 0.09 -0.04 2.03 2.24 1x55A1 PRO 398 HD2 0.17 0.13 0.27 -0.04 3.68 4.21 1x55A1 PRO 398 HD3 0.12 0.13 0.13 -0.04 3.65 3.99 1x55A1 HIS 399 H -0.21 0.23 0.31 -0.55 8.41 8.18 1x55A1 HIS 399 HA -0.08 0.18 0.54 -0.75 4.63 4.52 1x55A1 HIS 399 HB2 -0.14 0.03 -0.02 -0.04 3.26 3.09 1x55A1 HIS 399 HB3 -0.29 0.04 -0.02 -0.04 3.20 2.89 1x55A1 HIS 399 HD2 -0.04 -0.06 -0.21 -0.04 6.97 6.61 1x55A1 HIS 399 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 1x55A1 SER 400 H 0.10 0.52 0.37 -0.55 8.46 8.90 1x55A1 SER 400 HA -0.03 0.10 1.01 -0.75 4.49 4.82 1x55A1 SER 400 HB2 0.06 -0.00 -0.20 -0.04 3.95 3.77 1x55A1 SER 400 HB3 0.01 -0.02 -0.15 -0.04 3.93 3.74 1x55A1 GLY 401 H 0.08 0.59 0.39 -0.55 8.43 8.95 1x55A1 GLY 401 HA2 0.20 0.06 0.49 -0.51 4.01 4.25 1x55A1 GLY 401 HA3 0.07 0.12 0.55 -0.51 4.01 4.24 1x55A1 PHE 402 H -0.19 0.62 0.44 -0.55 8.34 8.65 1x55A1 PHE 402 HA 0.04 0.12 0.91 -0.75 4.62 4.94 1x55A1 PHE 402 HB2 0.04 0.03 -0.10 -0.04 3.15 3.08 1x55A1 PHE 402 HB3 0.03 0.00 -0.27 -0.04 3.06 2.78 1x55A1 PHE 402 HD2 0.02 -0.03 -0.31 -0.04 7.28 6.91 1x55A1 PHE 402 HE2 -0.10 0.03 -0.15 -0.04 7.38 7.12 1x55A1 PHE 402 HZ -0.29 0.06 -0.17 -0.04 7.32 6.88 1x55A1 GLY 403 H 0.28 0.67 0.38 -0.55 8.43 9.21 1x55A1 GLY 403 HA2 0.07 0.27 0.89 -0.51 4.01 4.73 1x55A1 GLY 403 HA3 0.44 -0.04 0.37 -0.51 4.01 4.27 1x55A1 LEU 404 H 0.26 0.79 0.36 -0.55 8.37 9.24 1x55A1 LEU 404 HA 0.17 0.27 1.03 -0.75 4.35 5.07 1x55A1 LEU 404 HB2 0.23 -0.02 0.04 -0.04 1.64 1.85 1x55A1 LEU 404 HB3 0.19 0.04 0.22 -0.04 1.64 2.04 1x55A1 LEU 404 HG 0.13 -0.08 -0.50 -0.04 1.64 1.15 1x55A1 LEU 404 HD13 0.05 0.05 -0.05 -0.04 0.93 0.95 1x55A1 LEU 404 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 1x55A1 GLY 405 H 0.05 0.68 0.31 -0.55 8.43 8.92 1x55A1 GLY 405 HA2 0.22 0.17 0.91 -0.51 4.01 4.80 1x55A1 GLY 405 HA3 -0.08 0.03 0.42 -0.51 4.01 3.87 1x55A1 VAL 406 H 0.29 0.71 0.36 -0.55 8.24 9.05 1x55A1 VAL 406 HA 0.12 0.07 0.29 -0.75 4.13 3.85 1x55A1 VAL 406 HB 0.27 -0.05 0.18 -0.04 2.12 2.47 1x55A1 VAL 406 HG13 0.07 0.02 -0.07 -0.04 0.97 0.95 1x55A1 VAL 406 HG23 0.21 0.04 -0.05 -0.04 0.95 1.11 1x55A1 GLU 407 H 0.19 0.08 0.02 -0.55 8.60 8.34 1x55A1 GLU 407 HA 0.08 0.15 0.42 -0.75 4.29 4.19 1x55A1 GLU 407 HB2 0.09 -0.06 0.03 -0.04 2.09 2.11 1x55A1 GLU 407 HB3 0.08 0.11 -0.06 -0.04 1.99 2.08 1x55A1 GLU 407 HG2 0.16 0.06 -0.12 -0.04 2.34 2.40 1x55A1 GLU 407 HG3 0.14 0.22 -0.16 -0.04 2.34 2.49 1x55A1 ARG 408 H 0.01 0.04 -0.29 -0.55 8.46 7.67 1x55A1 ARG 408 HA 0.02 0.06 0.44 -0.75 4.34 4.11 1x55A1 ARG 408 HB2 -0.05 0.07 0.22 -0.04 1.90 2.11 1x55A1 ARG 408 HB3 -0.04 0.11 0.08 -0.04 1.80 1.91 1x55A1 ARG 408 HG2 -0.12 -0.05 0.05 -0.04 1.67 1.51 1x55A1 ARG 408 HG3 -0.22 -0.11 0.09 -0.04 1.67 1.38 1x55A1 ARG 408 HD2 -0.17 0.17 0.16 -0.04 3.22 3.35 1x55A1 ARG 408 HD3 -0.13 0.02 0.08 -0.04 3.22 3.15 1x55A1 LEU 409 H 0.05 0.45 -0.15 -0.55 8.37 8.18 1x55A1 LEU 409 HA 0.15 0.02 0.46 -0.75 4.35 4.23 1x55A1 LEU 409 HB2 0.07 -0.03 0.07 -0.04 1.64 1.71 1x55A1 LEU 409 HB3 0.07 0.13 0.16 -0.04 1.64 1.95 1x55A1 LEU 409 HG 0.07 0.01 -0.27 -0.04 1.64 1.41 1x55A1 LEU 409 HD13 0.27 -0.01 0.00 -0.04 0.93 1.15 1x55A1 LEU 409 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1x55A1 VAL 410 H 0.03 0.62 0.03 -0.55 8.24 8.38 1x55A1 VAL 410 HA -0.08 0.01 0.42 -0.75 4.13 3.74 1x55A1 VAL 410 HB 0.01 0.04 0.14 -0.04 2.12 2.27 1x55A1 VAL 410 HG13 -0.09 0.00 -0.08 -0.04 0.97 0.76 1x55A1 VAL 410 HG23 -0.01 0.08 0.02 -0.04 0.95 1.01 1x55A1 ALA 411 H 0.04 0.57 -0.25 -0.55 8.40 8.20 1x55A1 ALA 411 HA 0.02 -0.04 0.26 -0.75 4.34 3.83 1x55A1 ALA 411 HB3 0.18 0.03 -0.00 -0.04 1.41 1.58 1x55A1 TRP 412 H 0.06 0.42 -0.20 -0.55 7.97 7.70 1x55A1 TRP 412 HA -1.38 0.07 0.54 -0.75 4.62 3.09 1x55A1 TRP 412 HB2 -0.35 -0.02 0.04 -0.04 3.23 2.86 1x55A1 TRP 412 HB3 -0.23 0.06 0.14 -0.04 3.23 3.16 1x55A1 TRP 412 HD1 -0.46 0.05 -0.05 -0.04 7.22 6.71 1x55A1 TRP 412 HE1 -0.06 -0.07 -0.23 -0.04 10.20 9.80 1x55A1 TRP 412 HE3 -0.14 0.02 -0.02 -0.04 7.59 7.42 1x55A1 TRP 412 HZ2 -0.09 -0.03 -0.26 -0.04 7.44 7.03 1x55A1 TRP 412 HZ3 -0.12 -0.01 -0.05 -0.04 7.13 6.91 1x55A1 TRP 412 HH2 -0.13 0.10 -0.07 -0.04 7.19 7.04 1x55A1 VAL 413 H -0.21 0.62 -0.00 -0.55 8.24 8.10 1x55A1 VAL 413 HA -1.01 -0.03 0.35 -0.75 4.13 2.69 1x55A1 VAL 413 HB -0.24 0.06 0.12 -0.04 2.12 2.01 1x55A1 VAL 413 HG13 -0.28 -0.02 -0.10 -0.04 0.97 0.53 1x55A1 VAL 413 HG23 -0.29 0.00 0.01 -0.04 0.95 0.63 1x55A1 LEU 414 H -0.29 0.45 -0.44 -0.55 8.37 7.54 1x55A1 LEU 414 HA -0.21 0.18 0.71 -0.75 4.35 4.27 1x55A1 LEU 414 HB2 -0.39 0.02 -0.04 -0.04 1.64 1.20 1x55A1 LEU 414 HB3 -0.87 -0.03 0.06 -0.04 1.64 0.76 1x55A1 LEU 414 HG -0.31 -0.02 -0.14 -0.04 1.64 1.13 1x55A1 LEU 414 HD13 -0.64 -0.02 -0.07 -0.04 0.93 0.17 1x55A1 LEU 414 HD23 -0.24 0.03 -0.18 -0.04 0.89 0.46 1x55A1 LYS 415 H -0.31 0.41 -0.35 -0.55 8.42 7.61 1x55A1 LYS 415 HA -0.04 0.05 0.36 -0.75 4.32 3.94 1x55A1 LYS 415 HB2 0.03 0.11 -0.23 -0.04 1.87 1.75 1x55A1 LYS 415 HB3 0.13 -0.09 0.25 -0.04 1.79 2.04 1x55A1 LYS 415 HG2 0.15 0.01 0.08 -0.04 1.46 1.66 1x55A1 LYS 415 HG3 -0.09 0.07 0.01 -0.04 1.46 1.40 1x55A1 LYS 415 HD2 0.03 -0.07 0.06 -0.04 1.69 1.66 1x55A1 LYS 415 HD3 0.09 0.00 0.08 -0.04 1.68 1.81 1x55A1 LYS 415 HE2 0.18 0.02 0.04 -0.04 2.99 3.18 1x55A1 LYS 415 HE3 0.16 0.00 0.03 -0.04 2.99 3.14 1x55A1 LEU 416 H 0.06 0.43 -0.05 -0.55 8.37 8.26 1x55A1 LEU 416 HA 0.20 0.10 0.52 -0.75 4.35 4.41 1x55A1 LEU 416 HB2 0.20 -0.07 -0.02 -0.04 1.64 1.71 1x55A1 LEU 416 HB3 0.33 -0.09 0.03 -0.04 1.64 1.87 1x55A1 LEU 416 HG -0.07 0.07 -0.15 -0.04 1.64 1.45 1x55A1 LEU 416 HD13 0.08 -0.04 -0.21 -0.04 0.93 0.72 1x55A1 LEU 416 HD23 -0.10 0.05 -0.12 -0.04 0.89 0.68 1x55A1 ASP 417 H 0.29 0.12 0.18 -0.55 8.40 8.45 1x55A1 ASP 417 HA 0.18 0.19 0.56 -0.75 4.63 4.80 1x55A1 ASP 417 HB2 0.17 -0.03 0.14 -0.04 2.71 2.96 1x55A1 ASP 417 HB3 0.17 0.08 0.12 -0.04 2.70 3.04 1x55A1 HIS 418 H 0.45 0.19 -0.21 -0.55 8.41 8.30 1x55A1 HIS 418 HA 0.07 0.19 0.63 -0.75 4.63 4.77 1x55A1 HIS 418 HB2 0.15 0.09 -0.24 -0.04 3.26 3.23 1x55A1 HIS 418 HB3 -0.21 -0.10 -0.03 -0.04 3.20 2.82 1x55A1 HIS 418 HD2 0.00 0.04 -0.00 -0.04 6.97 6.96 1x55A1 HIS 418 HE1 -0.07 0.15 0.03 -0.04 7.75 7.81 1x55A1 ILE 419 H -0.12 0.58 0.14 -0.55 8.25 8.31 1x55A1 ILE 419 HA 0.11 0.10 0.37 -0.75 4.18 4.00 1x55A1 ILE 419 HB -0.04 0.24 0.05 -0.04 1.89 2.09 1x55A1 ILE 419 HG12 0.04 -0.06 -0.23 -0.04 1.49 1.20 1x55A1 ILE 419 HG13 0.03 0.06 -0.30 -0.04 1.21 0.96 1x55A1 ILE 419 HG23 -0.01 -0.04 -0.45 -0.04 0.93 0.40 1x55A1 ILE 419 HD13 -0.10 -0.03 -0.27 -0.04 0.88 0.44 1x55A1 ARG 420 H 0.52 0.09 -0.33 -0.55 8.46 8.18 1x55A1 ARG 420 HA -0.06 0.03 0.25 -0.75 4.34 3.81 1x55A1 ARG 420 HB2 -0.44 0.05 -0.01 -0.04 1.90 1.45 1x55A1 ARG 420 HB3 -0.39 0.01 0.01 -0.04 1.80 1.39 1x55A1 ARG 420 HG2 -1.13 -0.11 -0.09 -0.04 1.67 0.30 1x55A1 ARG 420 HG3 -1.84 0.09 -0.23 -0.04 1.67 -0.35 1x55A1 ARG 420 HD2 -0.85 0.03 -0.09 -0.04 3.22 2.27 1x55A1 ARG 420 HD3 -1.29 0.00 -0.06 -0.04 3.22 1.84 1x55A1 TRP 421 H -0.12 0.28 -0.42 -0.55 7.97 7.16 1x55A1 TRP 421 HA 0.05 0.14 0.25 -0.75 4.62 4.30 1x55A1 TRP 421 HB2 0.07 0.05 0.01 -0.04 3.23 3.31 1x55A1 TRP 421 HB3 0.07 0.02 0.06 -0.04 3.23 3.35 1x55A1 TRP 421 HD1 0.14 -0.06 0.07 -0.04 7.22 7.33 1x55A1 TRP 421 HE1 0.09 -0.02 -0.04 -0.04 10.20 10.19 1x55A1 TRP 421 HE3 0.14 0.10 -0.07 -0.04 7.59 7.72 1x55A1 TRP 421 HZ2 -0.00 -0.05 -0.01 -0.04 7.44 7.33 1x55A1 TRP 421 HZ3 0.11 0.03 -0.15 -0.04 7.13 7.09 1x55A1 TRP 421 HH2 -0.05 0.04 0.02 -0.04 7.19 7.16 1x55A1 ALA 422 H 0.13 0.42 -0.45 -0.55 8.40 7.96 1x55A1 ALA 422 HA 0.06 0.14 0.56 -0.75 4.34 4.35 1x55A1 ALA 422 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 1x55A1 ALA 423 H 0.07 0.45 -0.28 -0.55 8.40 8.10 1x55A1 ALA 423 HA 0.11 0.05 0.80 -0.75 4.34 4.55 1x55A1 ALA 423 HB3 0.11 -0.00 -0.05 -0.04 1.41 1.43 1x55A1 LEU 424 H 0.10 0.06 0.02 -0.55 8.37 8.00 1x55A1 LEU 424 HA -0.06 0.13 0.30 -0.75 4.35 3.97 1x55A1 LEU 424 HB2 0.06 -0.02 0.07 -0.04 1.64 1.72 1x55A1 LEU 424 HB3 0.25 -0.06 0.06 -0.04 1.64 1.84 1x55A1 LEU 424 HG -0.00 0.04 -0.15 -0.04 1.64 1.49 1x55A1 LEU 424 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1x55A1 LEU 424 HD23 0.27 -0.01 -0.05 -0.04 0.89 1.06 1x55A1 PHE 425 H 0.26 0.03 -0.25 -0.55 8.34 7.82 1x55A1 PHE 425 HA 0.06 0.20 0.60 -0.75 4.62 4.74 1x55A1 PHE 425 HB2 0.06 -0.12 0.05 -0.04 3.15 3.10 1x55A1 PHE 425 HB3 0.03 0.18 -0.04 -0.04 3.06 3.19 1x55A1 PHE 425 HD2 0.03 -0.00 -0.16 -0.04 7.28 7.11 1x55A1 PHE 425 HE2 0.07 -0.10 -0.08 -0.04 7.38 7.22 1x55A1 PHE 425 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.33 1x55A1 PRO 426 HA 0.08 -0.06 0.33 -0.51 4.44 4.28 1x55A1 PRO 426 HB2 -0.09 -0.05 -0.15 -0.04 2.28 1.95 1x55A1 PRO 426 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 1x55A1 PRO 426 HG2 -0.11 -0.03 -0.04 -0.04 2.03 1.82 1x55A1 PRO 426 HG3 -0.19 0.11 -0.05 -0.04 2.03 1.86 1x55A1 PRO 426 HD2 -0.03 0.10 0.03 -0.04 3.68 3.74 1x55A1 PRO 426 HD3 -0.02 0.47 -0.29 -0.04 3.65 3.77 1x55A1 ARG 427 H 0.08 0.13 0.21 -0.55 8.46 8.33 1x55A1 ARG 427 HA 0.07 0.40 0.93 -0.75 4.34 4.98 1x55A1 ARG 427 HB2 0.09 -0.17 0.18 -0.04 1.90 1.96 1x55A1 ARG 427 HB3 0.08 0.04 0.05 -0.04 1.80 1.93 1x55A1 ARG 427 HG2 0.11 0.10 -0.21 -0.04 1.67 1.63 1x55A1 ARG 427 HG3 0.09 -0.08 -0.03 -0.04 1.67 1.60 1x55A1 ARG 427 HD2 0.06 -0.06 0.07 -0.04 3.22 3.24 1x55A1 ARG 427 HD3 0.08 0.21 0.02 -0.04 3.22 3.48 1x55A1 THR 428 H 0.05 0.48 0.26 -0.55 8.28 8.52 1x55A1 THR 428 HA 0.09 0.11 0.60 -0.75 4.39 4.43 1x55A1 THR 428 HB 0.05 0.06 0.14 -0.04 4.32 4.52 1x55A1 THR 428 HG23 0.01 0.01 -0.17 -0.04 1.22 1.04 1x55A1 PRO 429 HA 0.10 0.09 0.32 -0.51 4.44 4.44 1x55A1 PRO 429 HB2 0.04 -0.01 0.05 -0.04 2.28 2.31 1x55A1 PRO 429 HB3 0.05 0.02 0.07 -0.04 2.02 2.11 1x55A1 PRO 429 HG2 0.03 0.13 -0.02 -0.04 2.03 2.13 1x55A1 PRO 429 HG3 0.06 0.20 0.05 -0.04 2.03 2.30 1x55A1 PRO 429 HD2 0.05 0.06 0.14 -0.04 3.68 3.89 1x55A1 PRO 429 HD3 0.08 0.14 0.14 -0.04 3.65 3.96 1x55A1 ALA 430 H 0.03 0.06 -0.28 -0.55 8.40 7.66 1x55A1 ALA 430 HA 0.03 0.23 0.86 -0.75 4.34 4.72 1x55A1 ALA 430 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1x55A1 ARG 431 H 0.05 0.58 -0.28 -0.55 8.46 8.25 1x55A1 ARG 431 HA 0.05 0.15 0.99 -0.75 4.34 4.78 1x55A1 ARG 431 HB2 0.01 -0.20 0.08 -0.04 1.90 1.75 1x55A1 ARG 431 HB3 0.03 0.18 -0.06 -0.04 1.80 1.91 1x55A1 ARG 431 HG2 0.00 -0.09 -0.41 -0.04 1.67 1.13 1x55A1 ARG 431 HG3 -0.04 -0.04 -0.12 -0.04 1.67 1.43 1x55A1 ARG 431 HD2 0.02 0.11 -0.06 -0.04 3.22 3.26 1x55A1 ARG 431 HD3 0.04 0.07 0.02 -0.04 3.22 3.30 1x55A1 LEU 432 H 0.09 0.12 0.19 -0.55 8.37 8.22 1x55A1 LEU 432 HA 0.07 0.19 0.81 -0.75 4.35 4.66 1x55A1 LEU 432 HB2 0.06 0.00 -0.15 -0.04 1.64 1.51 1x55A1 LEU 432 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.64 1x55A1 LEU 432 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 1x55A1 LEU 432 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1x55A1 LEU 432 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 1x55A1 TYR 433 H 0.15 0.18 0.15 -0.55 8.29 8.22 1x55A1 TYR 433 HA 0.01 -0.00 0.82 -0.75 4.56 4.63 1x55A1 TYR 433 HB2 -0.01 0.01 -0.19 -0.04 3.06 2.84 1x55A1 TYR 433 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 1x55A1 TYR 433 HD2 -0.03 0.05 -0.16 -0.04 7.15 6.96 1x55A1 TYR 433 HE2 -0.08 0.03 0.01 -0.04 6.85 6.77 1x55A1 PRO 434 HA -1.68 0.08 0.18 -0.51 4.44 2.51 1x55A1 PRO 434 HB2 -0.00 0.03 0.08 -0.04 2.28 2.35 1x55A1 PRO 434 HB3 -0.60 0.03 0.08 -0.04 2.02 1.48 1x55A1 PRO 434 HG2 0.29 -0.26 0.10 -0.04 2.03 2.12 1x55A1 PRO 434 HG3 -0.23 0.11 0.11 -0.04 2.03 1.98 1x55A1 PRO 434 HD2 0.13 0.15 0.39 -0.04 3.68 4.31 1x55A1 PRO 434 HD3 0.11 0.25 0.16 -0.04 3.65 4.13