============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 16 1.000 -4.823 8.705 -15.359 -99.200 -91.000 PHE 17 1.000 -4.493 17.053 -11.267 -99.200 -91.000 TYR 18 0.840 -9.943 12.343 -8.613 -99.200 -91.000 PHE 22 1.000 -10.288 -2.419 -11.903 -99.200 -91.000 TYR 25 0.840 -12.018 -5.637 -18.306 -99.200 -91.000 TYR 32 0.840 -13.134 7.421 -8.161 -99.200 -91.000 PHE 34 1.000 -5.749 9.072 -6.212 -99.200 -91.000 TRP 49 1.040 0.331 12.888 7.924 -99.200 -91.000 TRP6 49 1.020 1.090 10.942 9.022 -99.200 -91.000 HIS 52 0.900 2.841 19.648 10.295 -99.200 -91.000 PHE 53 1.000 0.661 15.450 11.760 -99.200 -91.000 HIS 78 0.900 -13.772 -2.942 13.748 -99.200 -91.000 PHE 82 1.000 -16.153 -1.130 9.601 -99.200 -91.000 PHE 85 1.000 -29.095 -1.075 10.854 -99.200 -91.000 PHE 96 1.000 -31.816 1.527 -3.733 -99.200 -91.000 HIS 100 0.900 -28.538 8.529 0.208 -99.200 -91.000 HIS 105 0.900 -40.145 8.237 1.738 -99.200 -91.000 TYR 133 0.840 -34.307 6.449 15.270 -99.200 -91.000 PHE 142 1.000 -36.193 2.120 5.572 -99.200 -91.000 TYR 145 0.840 -41.715 8.739 9.303 -99.200 -91.000 PHE 162 1.000 -22.923 -5.349 2.913 -99.200 -91.000 PHE 166 1.000 -14.040 -4.849 -0.003 -99.200 -91.000 PHE 169 1.000 -13.316 -18.433 3.729 -99.200 -91.000 TYR 179 0.840 -13.876 -10.641 8.288 -99.200 -91.000 PHE 189 1.000 -5.196 0.370 19.276 -99.200 -91.000 PHE 192 1.000 1.205 -0.616 24.738 -99.200 -91.000 PHE 198 1.000 12.621 0.755 17.977 -99.200 -91.000 PHE 205 1.000 4.527 3.634 22.733 -99.200 -91.000 PHE 214 1.000 -8.049 -2.807 1.022 -99.200 -91.000 PHE 230 1.000 -10.617 3.788 3.323 -99.200 -91.000 HIS 237 0.900 1.460 11.158 22.075 -99.200 -91.000 PHE 238 1.000 -0.473 3.511 22.180 -99.200 -91.000 HIS 246 0.900 3.024 17.142 23.016 -99.200 -91.000 PHE 249 1.000 -1.886 23.590 24.168 -99.200 -91.000 HIS 256 0.900 -6.455 33.701 17.414 -99.200 -91.000 TYR 258 0.840 -13.978 29.982 11.905 -99.200 -91.000 TYR 260 0.840 -20.968 22.967 14.850 -99.200 -91.000 TYR 292 0.840 2.061 19.105 19.810 -99.200 -91.000 PHE 293 1.000 -0.638 14.231 18.868 -99.200 -91.000 TYR 298 0.840 -5.520 26.086 11.542 -99.200 -91.000 TYR 300 0.840 -0.705 17.160 6.519 -99.200 -91.000 PHE 313 1.000 -9.227 21.222 13.861 -99.200 -91.000 HIS 316 0.900 -17.173 12.296 16.828 -99.200 -91.000 TRP 324 1.040 -12.484 18.005 20.361 -99.200 -91.000 TRP6 324 1.020 -13.584 20.057 19.980 -99.200 -91.000 TYR 332 0.840 -19.183 15.556 -3.233 -99.200 -91.000 TRP 334 1.040 -19.619 22.589 7.140 -99.200 -91.000 TRP6 334 1.020 -17.531 23.660 7.397 -99.200 -91.000 TYR 346 0.840 -6.740 2.476 24.162 -99.200 -91.000 HIS 351 0.900 -6.802 -6.292 19.866 -99.200 -91.000 PHE 356 1.000 -3.160 -3.381 31.273 -99.200 -91.000 TYR 361 0.840 7.471 6.283 42.474 -99.200 -91.000 PHE 374 1.000 -3.367 13.266 10.175 -99.200 -91.000 TYR 381 0.840 -13.455 16.335 -4.296 -99.200 -91.000 PHE 384 1.000 -7.242 16.991 -6.370 -99.200 -91.000 HIS 386 0.900 -11.322 24.043 0.931 -99.200 -91.000 PHE 388 1.000 -11.313 24.270 -11.294 -99.200 -91.000 HIS 389 0.900 -8.789 29.843 -6.884 -99.200 -91.000 PHE 397 1.000 -5.124 30.031 -10.932 -99.200 -91.000 PHE 398 1.000 -6.793 21.809 -9.722 -99.200 -91.000 PHE 400 1.000 -2.975 21.477 -6.639 -99.200 -91.000 PHE 407 1.000 5.990 19.419 -12.879 -99.200 -91.000 PHE 420 1.000 17.782 28.420 -26.707 -99.200 -91.000 PHE 423 1.000 22.951 29.417 -21.558 -99.200 -91.000 HIS 434 0.900 20.219 25.724 -5.443 -99.200 -91.000 HIS 438 0.900 14.370 20.230 -12.177 -99.200 -91.000 TYR 451 0.840 5.394 29.853 -18.336 -99.200 -91.000 PHE 461 1.000 7.311 29.644 -7.236 -99.200 -91.000 PHE 467 1.000 15.732 31.879 -30.364 -99.200 -91.000 HIS 475 0.900 24.805 33.542 -21.212 -99.200 -91.000 TRP 509 1.040 5.737 37.489 -7.757 -99.200 -91.000 TRP6 509 1.020 7.191 36.175 -9.071 -99.200 -91.000 TYR 516 0.840 16.511 38.970 -8.096 -99.200 -91.000 PHE 519 1.000 11.192 39.732 -19.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmeA1 ASP 63 HA -0.05 -0.09 0.18 -0.75 4.63 3.93 2pmeA1 ILE 64 H -0.07 0.03 0.07 -0.55 8.25 7.74 2pmeA1 ILE 64 HA -0.09 0.15 0.49 -0.75 4.18 3.98 2pmeA1 VAL 65 H -0.06 0.13 0.11 -0.55 8.24 7.86 2pmeA1 VAL 65 HA -0.03 0.20 0.44 -0.75 4.13 3.99 2pmeA1 VAL 65 HB -0.05 0.29 -0.17 -0.04 2.12 2.15 2pmeA1 VAL 65 HG13 -0.08 -0.08 -0.17 -0.04 0.97 0.60 2pmeA1 VAL 65 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 2pmeA1 ASP 66 H 0.00 0.29 0.06 -0.55 8.40 8.21 2pmeA1 ASP 66 HA -0.06 0.13 0.77 -0.75 4.63 4.72 2pmeA1 ASP 66 HB2 0.00 0.13 0.09 -0.04 2.71 2.89 2pmeA1 ASP 66 HB3 0.03 0.04 0.22 -0.04 2.70 2.95 2pmeA1 ARG 67 H -0.09 0.35 0.13 -0.55 8.46 8.29 2pmeA1 ARG 67 HA -0.19 0.11 0.23 -0.75 4.34 3.73 2pmeA1 ARG 67 HB2 -0.00 0.02 0.05 -0.04 1.90 1.93 2pmeA1 ARG 67 HB3 -0.09 0.08 0.09 -0.04 1.80 1.84 2pmeA1 ARG 67 HG2 -0.09 0.03 0.02 -0.04 1.67 1.59 2pmeA1 ARG 67 HG3 -0.05 0.01 -0.45 -0.04 1.67 1.14 2pmeA1 ARG 67 HD2 -0.05 0.03 -0.07 -0.04 3.22 3.09 2pmeA1 ARG 67 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.13 2pmeA1 ALA 68 H -0.08 0.10 -0.19 -0.55 8.40 7.68 2pmeA1 ALA 68 HA -0.06 0.10 0.44 -0.75 4.34 4.07 2pmeA1 ALA 68 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 2pmeA1 LYS 69 H -0.10 0.12 -0.16 -0.55 8.42 7.73 2pmeA1 LYS 69 HA -0.05 0.08 0.51 -0.75 4.32 4.11 2pmeA1 LYS 69 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 2pmeA1 LYS 69 HB3 0.14 0.08 -0.08 -0.04 1.79 1.89 2pmeA1 LYS 69 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 2pmeA1 LYS 69 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 2pmeA1 LYS 69 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.70 2pmeA1 LYS 69 HD3 0.12 0.06 -0.05 -0.04 1.68 1.77 2pmeA1 LYS 69 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2pmeA1 LYS 69 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2pmeA1 MET 70 H -0.51 0.43 -0.13 -0.55 8.47 7.71 2pmeA1 MET 70 HA -1.28 0.09 0.35 -0.75 4.52 2.92 2pmeA1 MET 70 HB2 -1.01 0.08 0.03 -0.04 2.15 1.20 2pmeA1 MET 70 HB3 -0.40 -0.01 0.06 -0.04 2.03 1.63 2pmeA1 MET 70 HG2 -0.32 -0.07 -0.06 -0.04 2.63 2.14 2pmeA1 MET 70 HG3 -0.79 0.09 -0.00 -0.04 2.56 1.81 2pmeA1 MET 70 HE3 -0.17 -0.03 -0.09 -0.04 2.10 1.77 2pmeA1 GLU 71 H -0.19 0.69 -0.16 -0.55 8.60 8.39 2pmeA1 GLU 71 HA -0.15 0.01 0.44 -0.75 4.29 3.84 2pmeA1 GLU 71 HB2 -0.06 0.09 0.16 -0.04 2.09 2.24 2pmeA1 GLU 71 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.86 2pmeA1 GLU 71 HG2 0.07 -0.07 0.01 -0.04 2.34 2.31 2pmeA1 GLU 71 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 2pmeA1 ASP 72 H -0.10 0.49 -0.18 -0.55 8.40 8.06 2pmeA1 ASP 72 HA -0.04 0.01 0.50 -0.75 4.63 4.35 2pmeA1 ASP 72 HB2 -0.03 0.08 0.17 -0.04 2.71 2.88 2pmeA1 ASP 72 HB3 -0.02 0.10 0.14 -0.04 2.70 2.87 2pmeA1 THR 73 H -0.07 0.56 -0.17 -0.55 8.28 8.05 2pmeA1 THR 73 HA 0.08 0.03 0.50 -0.75 4.39 4.24 2pmeA1 THR 73 HB 0.03 0.11 0.16 -0.04 4.32 4.59 2pmeA1 THR 73 HG23 0.24 -0.00 -0.13 -0.04 1.22 1.28 2pmeA1 LEU 74 H -0.12 0.67 0.02 -0.55 8.37 8.39 2pmeA1 LEU 74 HA -0.09 0.02 0.39 -0.75 4.35 3.91 2pmeA1 LEU 74 HB2 -0.35 0.08 0.17 -0.04 1.64 1.50 2pmeA1 LEU 74 HB3 -0.61 -0.12 0.09 -0.04 1.64 0.95 2pmeA1 LEU 74 HG -0.29 0.26 0.12 -0.04 1.64 1.68 2pmeA1 LEU 74 HD13 -0.20 -0.04 -0.10 -0.04 0.93 0.55 2pmeA1 LEU 74 HD23 -1.49 -0.01 0.01 -0.04 0.89 -0.64 2pmeA1 LYS 75 H -0.07 0.38 -0.52 -0.55 8.42 7.66 2pmeA1 LYS 75 HA -0.02 0.07 0.60 -0.75 4.32 4.22 2pmeA1 LYS 75 HB2 -0.08 0.03 0.14 -0.04 1.87 1.92 2pmeA1 LYS 75 HB3 -0.03 0.11 0.20 -0.04 1.79 2.02 2pmeA1 LYS 75 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 2pmeA1 LYS 75 HG3 -0.01 -0.09 0.08 -0.04 1.46 1.40 2pmeA1 LYS 75 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.63 2pmeA1 LYS 75 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2pmeA1 LYS 75 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2pmeA1 LYS 75 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 2pmeA1 ARG 76 H 0.04 0.62 0.07 -0.55 8.46 8.64 2pmeA1 ARG 76 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2pmeA1 ARG 76 HB2 0.03 0.16 0.21 -0.04 1.90 2.26 2pmeA1 ARG 76 HB3 0.07 0.02 0.12 -0.04 1.80 1.97 2pmeA1 ARG 76 HG2 0.04 -0.01 0.00 -0.04 1.67 1.66 2pmeA1 ARG 76 HG3 0.02 -0.05 0.09 -0.04 1.67 1.70 2pmeA1 ARG 76 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 2pmeA1 ARG 76 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2pmeA1 ARG 77 H 0.17 0.57 -0.18 -0.55 8.46 8.47 2pmeA1 ARG 77 HA 0.11 0.14 0.75 -0.75 4.34 4.58 2pmeA1 ARG 77 HB2 0.38 0.16 -0.00 -0.04 1.90 2.40 2pmeA1 ARG 77 HB3 0.09 -0.06 0.03 -0.04 1.80 1.82 2pmeA1 ARG 77 HG2 0.18 -0.01 -0.07 -0.04 1.67 1.72 2pmeA1 ARG 77 HG3 0.21 0.01 -0.09 -0.04 1.67 1.76 2pmeA1 ARG 77 HD2 0.08 -0.04 0.04 -0.04 3.22 3.26 2pmeA1 ARG 77 HD3 0.09 0.11 -0.08 -0.04 3.22 3.30 2pmeA1 PHE 78 H 0.21 0.21 -0.70 -0.55 8.34 7.51 2pmeA1 PHE 78 HA -0.01 0.08 0.30 -0.75 4.62 4.24 2pmeA1 PHE 78 HB2 -0.00 0.09 -0.18 -0.04 3.15 3.01 2pmeA1 PHE 78 HB3 -0.02 0.05 -0.02 -0.04 3.06 3.03 2pmeA1 PHE 78 HD2 -0.01 0.06 -0.04 -0.04 7.28 7.24 2pmeA1 PHE 78 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 2pmeA1 PHE 78 HZ 0.00 -0.04 -0.16 -0.04 7.32 7.08 2pmeA1 PHE 79 H 0.30 0.66 0.11 -0.55 8.34 8.87 2pmeA1 PHE 79 HA -0.02 -0.12 0.73 -0.75 4.62 4.45 2pmeA1 PHE 79 HB2 -0.21 0.04 0.24 -0.04 3.15 3.17 2pmeA1 PHE 79 HB3 0.08 -0.02 0.02 -0.04 3.06 3.10 2pmeA1 PHE 79 HD2 0.05 0.00 -0.04 -0.04 7.28 7.25 2pmeA1 PHE 79 HE2 0.09 0.07 -0.07 -0.04 7.38 7.44 2pmeA1 PHE 79 HZ 0.16 0.07 0.06 -0.04 7.32 7.58 2pmeA1 TYR 80 H -0.15 0.39 0.14 -0.55 8.29 8.13 2pmeA1 TYR 80 HA -0.27 0.25 0.64 -0.75 4.56 4.43 2pmeA1 TYR 80 HB2 -0.80 -0.03 -0.13 -0.04 3.06 2.06 2pmeA1 TYR 80 HB3 -0.76 0.07 -0.16 -0.04 2.98 2.08 2pmeA1 TYR 80 HD2 -0.23 -0.00 -0.27 -0.04 7.15 6.61 2pmeA1 TYR 80 HE2 -0.40 -0.01 -0.08 -0.04 6.85 6.31 2pmeA1 ASP 81 H 0.18 0.60 0.27 -0.55 8.40 8.90 2pmeA1 ASP 81 HA 0.11 0.14 0.75 -0.75 4.63 4.88 2pmeA1 ASP 81 HB2 0.29 0.05 -0.20 -0.04 2.71 2.81 2pmeA1 ASP 81 HB3 0.23 0.00 -0.04 -0.04 2.70 2.85 2pmeA1 GLN 82 H 0.12 0.15 0.14 -0.55 8.47 8.34 2pmeA1 GLN 82 HA -0.24 0.12 0.55 -0.75 4.36 4.04 2pmeA1 GLN 82 HB2 0.03 -0.02 0.13 -0.04 2.15 2.25 2pmeA1 GLN 82 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2pmeA1 GLN 82 HG2 -0.03 0.12 -0.18 -0.04 2.40 2.27 2pmeA1 GLN 82 HG3 -0.19 0.08 0.04 -0.04 2.39 2.29 2pmeA1 GLN 82 HE21 0.01 0.11 -0.09 -0.04 6.97 6.96 2pmeA1 GLN 82 HE22 -0.03 -0.00 -0.40 -0.04 7.69 7.22 2pmeA1 ALA 83 H -0.18 0.47 0.28 -0.55 8.40 8.42 2pmeA1 ALA 83 HA -0.19 0.01 0.42 -0.75 4.34 3.82 2pmeA1 ALA 83 HB3 -0.34 0.01 -0.13 -0.04 1.41 0.91 2pmeA1 PHE 84 H -0.42 0.14 0.15 -0.55 8.34 7.66 2pmeA1 PHE 84 HA 0.08 0.02 0.33 -0.75 4.62 4.30 2pmeA1 PHE 84 HB2 0.02 0.10 0.01 -0.04 3.15 3.24 2pmeA1 PHE 84 HB3 0.03 0.01 0.10 -0.04 3.06 3.16 2pmeA1 PHE 84 HD2 -0.06 0.02 -0.15 -0.04 7.28 7.05 2pmeA1 PHE 84 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 2pmeA1 PHE 84 HZ -0.03 0.04 -0.05 -0.04 7.32 7.24 2pmeA1 ALA 85 H 0.05 0.17 -0.08 -0.55 8.40 7.99 2pmeA1 ALA 85 HA 0.07 0.15 0.20 -0.75 4.34 4.00 2pmeA1 ALA 85 HB3 0.01 0.06 0.03 -0.04 1.41 1.47 2pmeA1 ILE 86 H 0.11 0.05 -0.18 -0.55 8.25 7.69 2pmeA1 ILE 86 HA -0.00 0.16 0.44 -0.75 4.18 4.02 2pmeA1 ILE 86 HB -0.06 0.05 0.11 -0.04 1.89 1.95 2pmeA1 ILE 86 HG12 0.18 -0.12 -0.02 -0.04 1.49 1.48 2pmeA1 ILE 86 HG13 0.18 0.07 -0.28 -0.04 1.21 1.14 2pmeA1 ILE 86 HG23 0.00 0.00 0.00 -0.04 0.93 0.90 2pmeA1 ILE 86 HD13 0.10 0.01 -0.03 -0.04 0.88 0.92 2pmeA1 TYR 87 H 0.26 0.26 -0.63 -0.55 8.29 7.63 2pmeA1 TYR 87 HA 0.02 0.21 0.85 -0.75 4.56 4.89 2pmeA1 TYR 87 HB2 0.11 -0.03 0.05 -0.04 3.06 3.15 2pmeA1 TYR 87 HB3 0.00 0.03 0.14 -0.04 2.98 3.12 2pmeA1 TYR 87 HD2 0.05 -0.06 -0.06 -0.04 7.15 7.03 2pmeA1 TYR 87 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 2pmeA1 GLY 88 H 0.08 0.34 -0.28 -0.55 8.43 8.02 2pmeA1 GLY 88 HA2 0.04 -0.02 0.34 -0.51 4.01 3.85 2pmeA1 GLY 88 HA3 0.05 0.16 0.77 -0.51 4.01 4.48 2pmeA1 GLY 89 H 0.15 0.18 -0.28 -0.55 8.43 7.93 2pmeA1 GLY 89 HA2 0.13 0.21 0.16 -0.51 4.01 4.01 2pmeA1 GLY 89 HA3 0.05 0.04 0.42 -0.51 4.01 4.01 2pmeA1 VAL 90 H 0.15 0.32 0.09 -0.55 8.24 8.25 2pmeA1 VAL 90 HA 0.03 0.20 0.91 -0.75 4.13 4.51 2pmeA1 VAL 90 HB 0.19 -0.09 0.03 -0.04 2.12 2.21 2pmeA1 VAL 90 HG13 0.04 0.05 -0.09 -0.04 0.97 0.93 2pmeA1 VAL 90 HG23 -0.05 0.00 -0.13 -0.04 0.95 0.73 2pmeA1 SER 91 H 0.02 0.18 0.14 -0.55 8.46 8.25 2pmeA1 SER 91 HA -0.04 0.02 0.55 -0.75 4.49 4.26 2pmeA1 SER 91 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 2pmeA1 SER 91 HB3 0.02 0.24 0.12 -0.04 3.93 4.27 2pmeA1 GLY 92 H -0.03 0.15 0.19 -0.55 8.43 8.19 2pmeA1 GLY 92 HA2 0.13 0.14 0.42 -0.51 4.01 4.20 2pmeA1 GLY 92 HA3 0.10 0.13 0.58 -0.51 4.01 4.31 2pmeA1 LEU 93 H -0.13 0.37 -0.25 -0.55 8.37 7.80 2pmeA1 LEU 93 HA 0.10 0.15 1.00 -0.75 4.35 4.84 2pmeA1 LEU 93 HB2 0.08 0.04 -0.00 -0.04 1.64 1.72 2pmeA1 LEU 93 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.68 2pmeA1 LEU 93 HG 0.11 0.11 -0.33 -0.04 1.64 1.49 2pmeA1 LEU 93 HD13 0.19 -0.00 -0.09 -0.04 0.93 0.99 2pmeA1 LEU 93 HD23 0.15 0.04 -0.09 -0.04 0.89 0.95 2pmeA1 TYR 94 H 0.16 0.29 0.20 -0.55 8.29 8.39 2pmeA1 TYR 94 HA 0.01 0.11 1.01 -0.75 4.56 4.93 2pmeA1 TYR 94 HB2 -0.08 0.00 -0.08 -0.04 3.06 2.87 2pmeA1 TYR 94 HB3 -0.13 0.03 -0.14 -0.04 2.98 2.70 2pmeA1 TYR 94 HD2 0.06 0.02 -0.52 -0.04 7.15 6.67 2pmeA1 TYR 94 HE2 0.05 0.06 -0.22 -0.04 6.85 6.70 2pmeA1 ASP 95 H 0.11 0.75 0.25 -0.55 8.40 8.97 2pmeA1 ASP 95 HA 0.09 0.16 0.96 -0.75 4.63 5.09 2pmeA1 ASP 95 HB2 0.14 0.00 0.04 -0.04 2.71 2.85 2pmeA1 ASP 95 HB3 0.12 0.10 -0.07 -0.04 2.70 2.81 2pmeA1 PHE 96 H 0.30 0.17 0.13 -0.55 8.34 8.38 2pmeA1 PHE 96 HA -0.02 0.16 0.93 -0.75 4.62 4.94 2pmeA1 PHE 96 HB2 -0.03 -0.05 0.12 -0.04 3.15 3.15 2pmeA1 PHE 96 HB3 -0.04 0.07 -0.06 -0.04 3.06 2.98 2pmeA1 PHE 96 HD2 0.07 0.05 -0.03 -0.04 7.28 7.32 2pmeA1 PHE 96 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.30 2pmeA1 PHE 96 HZ -0.15 -0.04 -0.03 -0.04 7.32 7.05 2pmeA1 GLY 97 H -0.49 0.46 -0.01 -0.55 8.43 7.84 2pmeA1 GLY 97 HA2 -0.67 0.08 0.57 -0.51 4.01 3.48 2pmeA1 GLY 97 HA3 -1.55 0.24 0.38 -0.51 4.01 2.57 2pmeA1 PRO 98 HA -0.05 0.04 0.36 -0.51 4.44 4.29 2pmeA1 PRO 98 HB2 -0.02 0.05 0.10 -0.04 2.28 2.38 2pmeA1 PRO 98 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2pmeA1 PRO 98 HG2 0.08 0.06 0.11 -0.04 2.03 2.25 2pmeA1 PRO 98 HG3 0.04 0.02 0.12 -0.04 2.03 2.18 2pmeA1 PRO 98 HD2 0.01 0.21 0.25 -0.04 3.68 4.11 2pmeA1 PRO 98 HD3 0.01 0.10 0.24 -0.04 3.65 3.95 2pmeA1 VAL 99 H -0.18 0.25 -0.13 -0.55 8.24 7.63 2pmeA1 VAL 99 HA -0.12 0.08 0.52 -0.75 4.13 3.86 2pmeA1 VAL 99 HB -0.74 0.04 0.01 -0.04 2.12 1.39 2pmeA1 VAL 99 HG13 -0.62 0.00 -0.02 -0.04 0.97 0.30 2pmeA1 VAL 99 HG23 -0.16 0.00 0.03 -0.04 0.95 0.79 2pmeA1 GLY 100 H -0.20 0.22 0.10 -0.55 8.43 8.01 2pmeA1 GLY 100 HA2 0.28 0.01 0.49 -0.51 4.01 4.28 2pmeA1 GLY 100 HA3 0.28 0.29 0.47 -0.51 4.01 4.53 2pmeA1 CYS 101 H -0.03 0.83 -0.20 -0.55 8.50 8.55 2pmeA1 CYS 101 HA -0.07 -0.05 0.40 -0.75 4.58 4.11 2pmeA1 CYS 101 HB2 -0.04 0.11 0.00 -0.04 2.97 3.01 2pmeA1 CYS 101 HB3 -0.03 -0.04 -0.07 -0.04 2.97 2.79 2pmeA1 ALA 102 H -0.03 0.47 -0.12 -0.55 8.40 8.17 2pmeA1 ALA 102 HA -0.01 -0.02 0.50 -0.75 4.34 4.05 2pmeA1 ALA 102 HB3 0.02 0.08 0.19 -0.04 1.41 1.66 2pmeA1 LEU 103 H -0.04 0.57 -0.00 -0.55 8.37 8.35 2pmeA1 LEU 103 HA -0.14 0.28 0.39 -0.75 4.35 4.13 2pmeA1 LEU 103 HB2 -0.02 0.08 0.18 -0.04 1.64 1.84 2pmeA1 LEU 103 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 2pmeA1 LEU 103 HG -0.48 0.21 0.05 -0.04 1.64 1.38 2pmeA1 LEU 103 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 2pmeA1 LEU 103 HD23 -0.35 -0.04 -0.09 -0.04 0.89 0.37 2pmeA1 LYS 104 H -0.07 0.52 -0.26 -0.55 8.42 8.06 2pmeA1 LYS 104 HA -0.15 -0.02 0.39 -0.75 4.32 3.79 2pmeA1 LYS 104 HB2 -0.28 0.05 0.09 -0.04 1.87 1.69 2pmeA1 LYS 104 HB3 -0.17 0.08 0.20 -0.04 1.79 1.86 2pmeA1 LYS 104 HG2 -0.20 -0.01 -0.23 -0.04 1.46 0.99 2pmeA1 LYS 104 HG3 -0.27 -0.07 -0.02 -0.04 1.46 1.06 2pmeA1 LYS 104 HD2 -0.88 -0.02 -0.04 -0.04 1.69 0.71 2pmeA1 LYS 104 HD3 -0.38 0.02 -0.03 -0.04 1.68 1.25 2pmeA1 LYS 104 HE2 -0.23 0.02 -0.06 -0.04 2.99 2.68 2pmeA1 LYS 104 HE3 -0.30 -0.06 -0.06 -0.04 2.99 2.53 2pmeA1 ASN 105 H -0.07 0.74 0.07 -0.55 8.53 8.72 2pmeA1 ASN 105 HA -0.05 -0.08 0.47 -0.75 4.76 4.34 2pmeA1 ASN 105 HB2 -0.02 0.18 0.18 -0.04 2.88 3.18 2pmeA1 ASN 105 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.70 2pmeA1 ASN 105 HD21 -0.03 -0.12 -0.04 -0.04 7.03 6.80 2pmeA1 ASN 105 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 2pmeA1 ASN 106 H -0.04 0.66 -0.20 -0.55 8.53 8.40 2pmeA1 ASN 106 HA 0.01 -0.05 0.45 -0.75 4.76 4.42 2pmeA1 ASN 106 HB2 -0.07 0.20 0.20 -0.04 2.88 3.17 2pmeA1 ASN 106 HB3 -0.03 0.03 0.07 -0.04 2.79 2.82 2pmeA1 ASN 106 HD21 0.02 0.12 -0.17 -0.04 7.03 6.95 2pmeA1 ASN 106 HD22 -0.05 0.22 -0.66 -0.04 7.74 7.20 2pmeA1 ILE 107 H -0.06 0.69 0.01 -0.55 8.25 8.34 2pmeA1 ILE 107 HA 0.02 0.03 0.42 -0.75 4.18 3.89 2pmeA1 ILE 107 HB -0.07 0.15 0.22 -0.04 1.89 2.15 2pmeA1 ILE 107 HG12 -0.13 0.32 0.18 -0.04 1.49 1.81 2pmeA1 ILE 107 HG13 -0.16 -0.12 -0.02 -0.04 1.21 0.87 2pmeA1 ILE 107 HG23 0.04 -0.05 -0.14 -0.04 0.93 0.74 2pmeA1 ILE 107 HD13 -0.16 -0.03 -0.03 -0.04 0.88 0.62 2pmeA1 ILE 108 H -0.01 0.63 -0.18 -0.55 8.25 8.14 2pmeA1 ILE 108 HA 0.07 -0.05 0.34 -0.75 4.18 3.78 2pmeA1 ILE 108 HB -0.01 0.14 0.16 -0.04 1.89 2.14 2pmeA1 ILE 108 HG12 -0.14 -0.11 -0.03 -0.04 1.49 1.17 2pmeA1 ILE 108 HG13 -0.09 0.38 0.05 -0.04 1.21 1.51 2pmeA1 ILE 108 HG23 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2pmeA1 ILE 108 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.60 2pmeA1 GLN 109 H 0.06 0.83 0.04 -0.55 8.47 8.85 2pmeA1 GLN 109 HA 0.10 -0.07 0.51 -0.75 4.36 4.14 2pmeA1 GLN 109 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 2pmeA1 GLN 109 HB3 0.05 0.15 0.12 -0.04 2.02 2.30 2pmeA1 GLN 109 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 2pmeA1 GLN 109 HG3 0.05 -0.02 -0.03 -0.04 2.39 2.35 2pmeA1 GLN 109 HE21 0.05 -0.03 0.02 -0.04 6.97 6.96 2pmeA1 GLN 109 HE22 0.04 0.01 0.02 -0.04 7.69 7.73 2pmeA1 THR 110 H 0.12 0.77 -0.09 -0.55 8.28 8.53 2pmeA1 THR 110 HA 0.10 -0.01 0.45 -0.75 4.39 4.18 2pmeA1 THR 110 HB 0.24 0.11 0.10 -0.04 4.32 4.73 2pmeA1 THR 110 HG23 0.07 -0.04 -0.07 -0.04 1.22 1.14 2pmeA1 TRP 111 H 0.38 0.49 -0.26 -0.55 7.97 8.04 2pmeA1 TRP 111 HA -0.16 -0.01 0.40 -0.75 4.62 4.09 2pmeA1 TRP 111 HB2 -0.07 0.13 0.11 -0.04 3.23 3.35 2pmeA1 TRP 111 HB3 -0.10 0.13 0.18 -0.04 3.23 3.41 2pmeA1 TRP 111 HD1 -1.70 0.03 -0.05 -0.04 7.22 5.46 2pmeA1 TRP 111 HE1 -3.86 -0.02 -0.08 -0.04 10.20 6.20 2pmeA1 TRP 111 HE3 -0.10 0.09 -0.19 -0.04 7.59 7.35 2pmeA1 TRP 111 HZ2 -0.72 0.06 -0.21 -0.04 7.44 6.53 2pmeA1 TRP 111 HZ3 -0.08 -0.02 -0.12 -0.04 7.13 6.87 2pmeA1 TRP 111 HH2 -0.15 0.08 -0.20 -0.04 7.19 6.87 2pmeA1 ARG 112 H 0.32 0.78 0.06 -0.55 8.46 9.06 2pmeA1 ARG 112 HA 0.14 -0.12 0.40 -0.75 4.34 4.01 2pmeA1 ARG 112 HB2 0.12 0.21 0.26 -0.04 1.90 2.45 2pmeA1 ARG 112 HB3 0.08 -0.04 0.00 -0.04 1.80 1.80 2pmeA1 ARG 112 HG2 0.25 -0.10 0.06 -0.04 1.67 1.83 2pmeA1 ARG 112 HG3 0.18 0.12 0.02 -0.04 1.67 1.95 2pmeA1 ARG 112 HD2 0.07 0.02 0.00 -0.04 3.22 3.28 2pmeA1 ARG 112 HD3 0.08 -0.01 0.00 -0.04 3.22 3.25 2pmeA1 GLN 113 H 0.05 0.67 -0.15 -0.55 8.47 8.50 2pmeA1 GLN 113 HA -0.02 -0.08 0.41 -0.75 4.36 3.92 2pmeA1 GLN 113 HB2 0.05 0.20 0.19 -0.04 2.15 2.55 2pmeA1 GLN 113 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.95 2pmeA1 GLN 113 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 2pmeA1 GLN 113 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 2pmeA1 GLN 113 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2pmeA1 GLN 113 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 2pmeA1 HIS 114 H -0.05 0.56 -0.15 -0.55 8.41 8.22 2pmeA1 HIS 114 HA -0.29 -0.00 0.22 -0.75 4.63 3.81 2pmeA1 HIS 114 HB2 -0.18 0.21 0.14 -0.04 3.26 3.40 2pmeA1 HIS 114 HB3 -0.96 -0.04 0.07 -0.04 3.20 2.23 2pmeA1 HIS 114 HD2 -1.50 -0.06 -0.12 -0.04 6.97 5.25 2pmeA1 HIS 114 HE1 -0.10 -0.02 -0.07 -0.04 7.75 7.52 2pmeA1 PHE 115 H -0.43 0.48 -0.14 -0.55 8.34 7.70 2pmeA1 PHE 115 HA -0.28 0.18 0.87 -0.75 4.62 4.63 2pmeA1 PHE 115 HB2 -1.45 0.01 0.04 -0.04 3.15 1.71 2pmeA1 PHE 115 HB3 -0.47 -0.04 -0.09 -0.04 3.06 2.41 2pmeA1 PHE 115 HD2 -1.18 0.04 -0.06 -0.04 7.28 6.04 2pmeA1 PHE 115 HE2 -0.42 -0.04 -0.13 -0.04 7.38 6.75 2pmeA1 PHE 115 HZ 0.39 -0.02 -0.22 -0.04 7.32 7.43 2pmeA1 ILE 116 H -0.28 0.27 0.13 -0.55 8.25 7.82 2pmeA1 ILE 116 HA 0.00 -0.04 0.29 -0.75 4.18 3.68 2pmeA1 ILE 116 HB -0.01 0.19 0.19 -0.04 1.89 2.21 2pmeA1 ILE 116 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.40 2pmeA1 ILE 116 HG13 -0.14 -0.02 0.04 -0.04 1.21 1.06 2pmeA1 ILE 116 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 2pmeA1 ILE 116 HD13 0.22 -0.01 -0.03 -0.04 0.88 1.01 2pmeA1 GLN 117 H -0.06 0.48 -0.04 -0.55 8.47 8.31 2pmeA1 GLN 117 HA 0.01 0.04 0.42 -0.75 4.36 4.07 2pmeA1 GLN 117 HB2 -0.04 0.30 0.15 -0.04 2.15 2.52 2pmeA1 GLN 117 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2pmeA1 GLN 117 HG2 -0.01 0.01 -0.08 -0.04 2.40 2.28 2pmeA1 GLN 117 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.29 2pmeA1 GLN 117 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.91 2pmeA1 GLN 117 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2pmeA1 GLU 118 H -0.10 0.27 -0.32 -0.55 8.60 7.90 2pmeA1 GLU 118 HA -0.05 0.02 0.37 -0.75 4.29 3.88 2pmeA1 GLU 118 HB2 -0.21 0.10 0.08 -0.04 2.09 2.02 2pmeA1 GLU 118 HB3 -0.18 0.09 0.04 -0.04 1.99 1.90 2pmeA1 GLU 118 HG2 -0.21 -0.01 0.02 -0.04 2.34 2.11 2pmeA1 GLU 118 HG3 -0.05 -0.07 -0.01 -0.04 2.34 2.17 2pmeA1 GLU 119 H 0.01 0.40 -0.37 -0.55 8.60 8.10 2pmeA1 GLU 119 HA 0.09 0.16 0.81 -0.75 4.29 4.60 2pmeA1 GLU 119 HB2 0.15 0.21 0.03 -0.04 2.09 2.45 2pmeA1 GLU 119 HB3 0.22 -0.07 -0.02 -0.04 1.99 2.09 2pmeA1 GLU 119 HG2 0.29 -0.09 -0.06 -0.04 2.34 2.44 2pmeA1 GLU 119 HG3 0.23 -0.03 -0.01 -0.04 2.34 2.49 2pmeA1 GLN 120 H 0.04 0.25 -0.32 -0.55 8.47 7.89 2pmeA1 GLN 120 HA 0.06 0.05 0.38 -0.75 4.36 4.09 2pmeA1 GLN 120 HB2 0.07 0.09 -0.10 -0.04 2.15 2.17 2pmeA1 GLN 120 HB3 0.07 -0.05 0.20 -0.04 2.02 2.20 2pmeA1 GLN 120 HG2 0.04 0.06 -0.14 -0.04 2.40 2.31 2pmeA1 GLN 120 HG3 0.04 -0.07 -0.02 -0.04 2.39 2.30 2pmeA1 GLN 120 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 2pmeA1 GLN 120 HE22 0.04 -0.03 0.03 -0.04 7.69 7.69 2pmeA1 ILE 121 H 0.08 0.39 0.05 -0.55 8.25 8.22 2pmeA1 ILE 121 HA 0.15 0.16 0.51 -0.75 4.18 4.25 2pmeA1 ILE 121 HB 0.08 -0.11 -0.06 -0.04 1.89 1.76 2pmeA1 ILE 121 HG12 0.19 0.04 -0.23 -0.04 1.49 1.45 2pmeA1 ILE 121 HG13 0.11 0.11 -0.17 -0.04 1.21 1.21 2pmeA1 ILE 121 HG23 0.12 -0.03 -0.48 -0.04 0.93 0.51 2pmeA1 ILE 121 HD13 0.12 -0.05 -0.33 -0.04 0.88 0.58 2pmeA1 LEU 122 H 0.16 0.71 0.38 -0.55 8.37 9.06 2pmeA1 LEU 122 HA 0.06 0.11 0.79 -0.75 4.35 4.56 2pmeA1 LEU 122 HB2 0.12 -0.06 0.28 -0.04 1.64 1.94 2pmeA1 LEU 122 HB3 -0.06 0.01 0.08 -0.04 1.64 1.62 2pmeA1 LEU 122 HG 0.21 0.09 0.15 -0.04 1.64 2.04 2pmeA1 LEU 122 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 2pmeA1 LEU 122 HD23 0.23 0.01 -0.07 -0.04 0.89 1.02 2pmeA1 GLU 123 H 0.03 0.20 0.17 -0.55 8.60 8.44 2pmeA1 GLU 123 HA 0.05 0.10 0.56 -0.75 4.29 4.25 2pmeA1 GLU 123 HB2 0.06 0.02 0.07 -0.04 2.09 2.19 2pmeA1 GLU 123 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2pmeA1 GLU 123 HG2 0.03 0.06 0.01 -0.04 2.34 2.39 2pmeA1 GLU 123 HG3 0.08 -0.06 -0.04 -0.04 2.34 2.28 2pmeA1 ILE 124 H 0.01 0.50 0.43 -0.55 8.25 8.64 2pmeA1 ILE 124 HA -0.04 0.13 0.75 -0.75 4.18 4.26 2pmeA1 ILE 124 HB -0.02 0.11 -0.19 -0.04 1.89 1.75 2pmeA1 ILE 124 HG12 -0.03 -0.10 -0.17 -0.04 1.49 1.15 2pmeA1 ILE 124 HG13 -0.05 0.03 0.04 -0.04 1.21 1.20 2pmeA1 ILE 124 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.78 2pmeA1 ILE 124 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 2pmeA1 ASP 125 H -0.03 0.21 0.04 -0.55 8.40 8.07 2pmeA1 ASP 125 HA -0.02 0.16 0.95 -0.75 4.63 4.96 2pmeA1 ASP 125 HB2 -0.02 -0.00 -0.07 -0.04 2.71 2.58 2pmeA1 ASP 125 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.82 2pmeA1 CYS 126 H -0.02 0.12 -0.04 -0.55 8.50 8.01 2pmeA1 CYS 126 HA -0.02 0.15 0.66 -0.75 4.58 4.62 2pmeA1 CYS 126 HB2 -0.02 0.01 -0.00 -0.04 2.97 2.91 2pmeA1 CYS 126 HB3 -0.02 -0.01 0.13 -0.04 2.97 3.03 2pmeA1 THR 127 H -0.01 0.11 0.14 -0.55 8.28 7.97 2pmeA1 THR 127 HA -0.01 0.13 0.61 -0.75 4.39 4.38 2pmeA1 THR 127 HB -0.01 -0.13 0.14 -0.04 4.32 4.29 2pmeA1 THR 127 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2pmeA1 MET 128 H 0.01 0.09 0.19 -0.55 8.47 8.21 2pmeA1 MET 128 HA 0.04 0.17 0.70 -0.75 4.52 4.68 2pmeA1 MET 128 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 2pmeA1 MET 128 HB3 0.20 0.03 0.11 -0.04 2.03 2.32 2pmeA1 MET 128 HG2 0.07 0.14 0.03 -0.04 2.63 2.82 2pmeA1 MET 128 HG3 0.04 -0.05 0.10 -0.04 2.56 2.61 2pmeA1 MET 128 HE3 0.01 -0.02 0.07 -0.04 2.10 2.11 2pmeA1 LEU 129 H -0.02 -0.01 0.05 -0.55 8.37 7.85 2pmeA1 LEU 129 HA -0.04 0.19 0.63 -0.75 4.35 4.37 2pmeA1 LEU 129 HB2 -0.03 -0.07 0.15 -0.04 1.64 1.64 2pmeA1 LEU 129 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.52 2pmeA1 LEU 129 HG -0.06 0.02 -0.10 -0.04 1.64 1.46 2pmeA1 LEU 129 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 2pmeA1 LEU 129 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 2pmeA1 THR 130 H -0.00 0.74 0.36 -0.55 8.28 8.83 2pmeA1 THR 130 HA -0.00 0.20 0.91 -0.75 4.39 4.75 2pmeA1 THR 130 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 2pmeA1 THR 130 HG23 -0.00 0.04 -0.26 -0.04 1.22 0.96 2pmeA1 PRO 131 HA -0.05 0.17 0.63 -0.51 4.44 4.67 2pmeA1 PRO 131 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 2pmeA1 PRO 131 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2pmeA1 PRO 131 HG2 0.02 -0.08 0.08 -0.04 2.03 2.00 2pmeA1 PRO 131 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 2pmeA1 PRO 131 HD2 0.01 0.10 0.23 -0.04 3.68 3.97 2pmeA1 PRO 131 HD3 -0.00 0.20 0.11 -0.04 3.65 3.91 2pmeA1 GLU 132 H -0.04 0.56 0.30 -0.55 8.60 8.87 2pmeA1 GLU 132 HA 0.27 -0.00 0.25 -0.75 4.29 4.05 2pmeA1 GLU 132 HB2 -0.05 0.02 -0.06 -0.04 2.09 1.97 2pmeA1 GLU 132 HB3 -0.01 0.09 0.12 -0.04 1.99 2.16 2pmeA1 GLU 132 HG2 0.07 0.02 -0.25 -0.04 2.34 2.13 2pmeA1 GLU 132 HG3 0.21 -0.09 -0.09 -0.04 2.34 2.33 2pmeA1 PRO 133 HA 0.04 0.08 0.39 -0.51 4.44 4.43 2pmeA1 PRO 133 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 2pmeA1 PRO 133 HB3 0.03 0.09 0.05 -0.04 2.02 2.14 2pmeA1 PRO 133 HG2 0.02 0.08 0.05 -0.04 2.03 2.13 2pmeA1 PRO 133 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2pmeA1 PRO 133 HD2 0.02 -0.01 -0.18 -0.04 3.68 3.46 2pmeA1 PRO 133 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2pmeA1 VAL 134 H 0.06 0.22 -0.29 -0.55 8.24 7.67 2pmeA1 VAL 134 HA 0.13 0.12 0.40 -0.75 4.13 4.03 2pmeA1 VAL 134 HB 0.06 0.12 0.06 -0.04 2.12 2.32 2pmeA1 VAL 134 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 2pmeA1 VAL 134 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 2pmeA1 LEU 135 H 0.07 0.38 -0.18 -0.55 8.37 8.09 2pmeA1 LEU 135 HA 0.01 0.04 0.36 -0.75 4.35 4.01 2pmeA1 LEU 135 HB2 0.05 0.11 -0.03 -0.04 1.64 1.73 2pmeA1 LEU 135 HB3 -0.12 -0.10 0.03 -0.04 1.64 1.41 2pmeA1 LEU 135 HG 0.02 0.05 -0.10 -0.04 1.64 1.57 2pmeA1 LEU 135 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 2pmeA1 LEU 135 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 2pmeA1 LYS 136 H 0.04 0.36 -0.63 -0.55 8.42 7.64 2pmeA1 LYS 136 HA 0.01 -0.04 0.75 -0.75 4.32 4.30 2pmeA1 LYS 136 HB2 0.04 0.04 -0.00 -0.04 1.87 1.91 2pmeA1 LYS 136 HB3 0.02 0.12 0.09 -0.04 1.79 1.98 2pmeA1 LYS 136 HG2 0.00 0.04 -0.15 -0.04 1.46 1.31 2pmeA1 LYS 136 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 2pmeA1 LYS 136 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 2pmeA1 LYS 136 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 2pmeA1 LYS 136 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2pmeA1 LYS 136 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2pmeA1 THR 137 H -0.00 0.56 0.05 -0.55 8.28 8.34 2pmeA1 THR 137 HA -0.08 0.04 0.39 -0.75 4.39 3.99 2pmeA1 THR 137 HB -0.17 0.09 0.05 -0.04 4.32 4.24 2pmeA1 THR 137 HG23 -0.33 -0.01 -0.20 -0.04 1.22 0.63 2pmeA1 SER 138 H 0.01 -0.02 -0.84 -0.55 8.46 7.07 2pmeA1 SER 138 HA 0.02 0.06 0.44 -0.75 4.49 4.26 2pmeA1 SER 138 HB2 0.09 0.10 0.07 -0.04 3.95 4.17 2pmeA1 SER 138 HB3 0.32 -0.10 0.04 -0.04 3.93 4.15 2pmeA1 GLY 139 H 0.07 0.11 -0.03 -0.55 8.43 8.03 2pmeA1 GLY 139 HA2 -0.02 0.14 0.17 -0.51 4.01 3.78 2pmeA1 GLY 139 HA3 -0.05 0.18 0.71 -0.51 4.01 4.34 2pmeA1 HIS 140 H 0.11 0.34 0.23 -0.55 8.41 8.55 2pmeA1 HIS 140 HA -0.00 0.01 -0.05 -0.75 4.63 3.83 2pmeA1 HIS 140 HB2 -0.16 0.14 0.15 -0.04 3.26 3.35 2pmeA1 HIS 140 HB3 -0.27 -0.02 0.07 -0.04 3.20 2.93 2pmeA1 HIS 140 HD2 -1.40 0.01 0.01 -0.04 6.97 5.54 2pmeA1 HIS 140 HE1 -0.02 0.02 -0.13 -0.04 7.75 7.58 2pmeA1 VAL 141 H -0.03 0.21 -0.27 -0.55 8.24 7.61 2pmeA1 VAL 141 HA -0.12 0.08 0.79 -0.75 4.13 4.12 2pmeA1 VAL 141 HB -0.02 0.05 0.13 -0.04 2.12 2.24 2pmeA1 VAL 141 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 2pmeA1 VAL 141 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 2pmeA1 ASP 142 H -0.05 0.21 -0.12 -0.55 8.40 7.89 2pmeA1 ASP 142 HA -0.09 -0.08 0.16 -0.75 4.63 3.87 2pmeA1 ASP 142 HB2 -0.04 0.12 -0.42 -0.04 2.71 2.33 2pmeA1 ASP 142 HB3 -0.04 0.05 0.22 -0.04 2.70 2.89 2pmeA1 LYS 143 H -0.05 0.16 -0.17 -0.55 8.42 7.81 2pmeA1 LYS 143 HA -0.06 0.17 0.27 -0.75 4.32 3.94 2pmeA1 LYS 143 HB2 -0.09 0.24 0.02 -0.04 1.87 2.00 2pmeA1 LYS 143 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.75 2pmeA1 LYS 143 HG2 -0.03 0.01 0.18 -0.04 1.46 1.58 2pmeA1 LYS 143 HG3 -0.04 0.05 -0.08 -0.04 1.46 1.35 2pmeA1 LYS 143 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 2pmeA1 LYS 143 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2pmeA1 LYS 143 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2pmeA1 LYS 143 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2pmeA1 PHE 144 H 0.01 -0.07 -0.04 -0.55 8.34 7.69 2pmeA1 PHE 144 HA -0.12 0.24 0.70 -0.75 4.62 4.68 2pmeA1 PHE 144 HB2 -0.36 0.05 -0.10 -0.04 3.15 2.71 2pmeA1 PHE 144 HB3 -0.11 0.10 0.19 -0.04 3.06 3.21 2pmeA1 PHE 144 HD2 -0.01 0.00 0.10 -0.04 7.28 7.33 2pmeA1 PHE 144 HE2 0.04 0.01 -0.10 -0.04 7.38 7.29 2pmeA1 PHE 144 HZ 0.10 0.10 0.03 -0.04 7.32 7.51 2pmeA1 ALA 145 H -0.19 0.27 -0.25 -0.55 8.40 7.68 2pmeA1 ALA 145 HA -0.30 0.15 0.91 -0.75 4.34 4.34 2pmeA1 ALA 145 HB3 -0.20 -0.03 -0.31 -0.04 1.41 0.83 2pmeA1 ASP 146 H -0.15 0.69 0.26 -0.55 8.40 8.66 2pmeA1 ASP 146 HA -0.22 0.23 0.85 -0.75 4.63 4.73 2pmeA1 ASP 146 HB2 -0.01 0.07 0.04 -0.04 2.71 2.77 2pmeA1 ASP 146 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 2pmeA1 PHE 147 H 0.12 0.09 0.15 -0.55 8.34 8.14 2pmeA1 PHE 147 HA 0.04 0.38 0.87 -0.75 4.62 5.16 2pmeA1 PHE 147 HB2 0.05 -0.17 0.13 -0.04 3.15 3.12 2pmeA1 PHE 147 HB3 -0.00 0.07 -0.10 -0.04 3.06 2.99 2pmeA1 PHE 147 HD2 0.03 -0.00 -0.29 -0.04 7.28 6.98 2pmeA1 PHE 147 HE2 0.03 0.04 -0.13 -0.04 7.38 7.28 2pmeA1 PHE 147 HZ 0.03 -0.06 -0.17 -0.04 7.32 7.08 2pmeA1 MET 148 H 0.13 0.65 0.35 -0.55 8.47 9.05 2pmeA1 MET 148 HA 0.05 0.30 1.08 -0.75 4.52 5.21 2pmeA1 MET 148 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 2pmeA1 MET 148 HB3 -0.06 -0.01 -0.11 -0.04 2.03 1.81 2pmeA1 MET 148 HG2 -0.13 0.05 -0.07 -0.04 2.63 2.44 2pmeA1 MET 148 HG3 -0.23 -0.03 -0.14 -0.04 2.56 2.13 2pmeA1 MET 148 HE3 -0.30 -0.00 -0.06 -0.04 2.10 1.70 2pmeA1 VAL 149 H 0.07 0.49 0.21 -0.55 8.24 8.46 2pmeA1 VAL 149 HA -0.08 0.25 0.81 -0.75 4.13 4.36 2pmeA1 VAL 149 HB -0.09 0.08 -0.10 -0.04 2.12 1.96 2pmeA1 VAL 149 HG13 -0.66 0.02 -0.14 -0.04 0.97 0.15 2pmeA1 VAL 149 HG23 0.15 -0.02 -0.10 -0.04 0.95 0.93 2pmeA1 LYS 150 H -0.02 0.20 0.01 -0.55 8.42 8.06 2pmeA1 LYS 150 HA 0.04 0.27 0.85 -0.75 4.32 4.73 2pmeA1 LYS 150 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 2pmeA1 LYS 150 HB3 0.00 0.15 -0.06 -0.04 1.79 1.83 2pmeA1 LYS 150 HG2 -0.05 0.09 -0.05 -0.04 1.46 1.41 2pmeA1 LYS 150 HG3 -0.04 -0.11 -0.14 -0.04 1.46 1.13 2pmeA1 LYS 150 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 2pmeA1 LYS 150 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 2pmeA1 LYS 150 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2pmeA1 LYS 150 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2pmeA1 ASP 151 H 0.08 0.60 0.04 -0.55 8.40 8.56 2pmeA1 ASP 151 HA 0.06 0.16 0.61 -0.75 4.63 4.71 2pmeA1 ASP 151 HB2 0.18 0.11 -0.04 -0.04 2.71 2.92 2pmeA1 ASP 151 HB3 0.08 -0.10 -0.35 -0.04 2.70 2.29 2pmeA1 VAL 152 H 0.03 0.48 0.12 -0.55 8.24 8.32 2pmeA1 VAL 152 HA 0.01 0.07 -0.01 -0.75 4.13 3.45 2pmeA1 VAL 152 HB 0.01 0.01 0.01 -0.04 2.12 2.11 2pmeA1 VAL 152 HG13 0.00 0.03 -0.30 -0.04 0.97 0.67 2pmeA1 VAL 152 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2pmeA1 LYS 153 H 0.02 -0.05 -0.34 -0.55 8.42 7.49 2pmeA1 LYS 153 HA 0.01 0.27 0.67 -0.75 4.32 4.52 2pmeA1 LYS 153 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 2pmeA1 LYS 153 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2pmeA1 LYS 153 HG2 0.01 0.04 0.17 -0.04 1.46 1.64 2pmeA1 LYS 153 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 2pmeA1 LYS 153 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2pmeA1 LYS 153 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2pmeA1 LYS 153 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2pmeA1 LYS 153 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2pmeA1 ASN 154 H 0.02 0.09 0.04 -0.55 8.53 8.14 2pmeA1 ASN 154 HA 0.01 0.18 0.56 -0.75 4.76 4.76 2pmeA1 ASN 154 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 2pmeA1 ASN 154 HB3 0.03 0.01 0.25 -0.04 2.79 3.03 2pmeA1 ASN 154 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 2pmeA1 ASN 154 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2pmeA1 GLY 155 H 0.02 0.40 -0.86 -0.55 8.43 7.44 2pmeA1 GLY 155 HA2 -0.00 0.07 0.32 -0.51 4.01 3.88 2pmeA1 GLY 155 HA3 -0.01 -0.00 -0.01 -0.51 4.01 3.48 2pmeA1 GLU 156 H 0.01 0.45 0.44 -0.55 8.60 8.95 2pmeA1 GLU 156 HA -0.12 -0.03 0.24 -0.75 4.29 3.63 2pmeA1 GLU 156 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 2pmeA1 GLU 156 HB3 0.08 -0.04 0.06 -0.04 1.99 2.04 2pmeA1 GLU 156 HG2 -0.75 0.14 -0.05 -0.04 2.34 1.64 2pmeA1 GLU 156 HG3 -0.23 -0.03 0.11 -0.04 2.34 2.15 2pmeA1 CYS 157 H -0.28 0.11 0.16 -0.55 8.50 7.94 2pmeA1 CYS 157 HA -0.08 0.25 0.92 -0.75 4.58 4.91 2pmeA1 CYS 157 HB2 -0.23 -0.00 0.04 -0.04 2.97 2.73 2pmeA1 CYS 157 HB3 -0.20 -0.03 -0.03 -0.04 2.97 2.68 2pmeA1 PHE 158 H 0.09 0.35 0.25 -0.55 8.34 8.48 2pmeA1 PHE 158 HA 0.02 0.15 0.83 -0.75 4.62 4.87 2pmeA1 PHE 158 HB2 0.05 0.07 -0.02 -0.04 3.15 3.21 2pmeA1 PHE 158 HB3 0.09 -0.03 0.01 -0.04 3.06 3.09 2pmeA1 PHE 158 HD2 0.05 0.06 -0.09 -0.04 7.28 7.26 2pmeA1 PHE 158 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.29 2pmeA1 PHE 158 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2pmeA1 ARG 159 H 0.23 0.17 0.16 -0.55 8.46 8.47 2pmeA1 ARG 159 HA 0.13 0.30 0.84 -0.75 4.34 4.85 2pmeA1 ARG 159 HB2 0.09 0.02 0.15 -0.04 1.90 2.12 2pmeA1 ARG 159 HB3 0.18 -0.10 0.16 -0.04 1.80 2.00 2pmeA1 ARG 159 HG2 0.13 -0.14 0.04 -0.04 1.67 1.66 2pmeA1 ARG 159 HG3 0.09 0.10 0.08 -0.04 1.67 1.90 2pmeA1 ARG 159 HD2 0.03 -0.02 0.01 -0.04 3.22 3.19 2pmeA1 ARG 159 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 2pmeA1 ALA 160 H 0.19 0.80 0.32 -0.55 8.40 9.16 2pmeA1 ALA 160 HA 0.33 0.07 0.21 -0.75 4.34 4.19 2pmeA1 ALA 160 HB3 0.16 0.02 -0.08 -0.04 1.41 1.47 2pmeA1 ASP 161 H 0.21 0.10 -0.02 -0.55 8.40 8.14 2pmeA1 ASP 161 HA 0.14 0.13 0.44 -0.75 4.63 4.58 2pmeA1 ASP 161 HB2 0.15 -0.09 0.06 -0.04 2.71 2.78 2pmeA1 ASP 161 HB3 0.12 0.07 -0.06 -0.04 2.70 2.78 2pmeA1 HIS 162 H 0.23 0.08 -0.39 -0.55 8.41 7.78 2pmeA1 HIS 162 HA 0.05 0.10 0.33 -0.75 4.63 4.35 2pmeA1 HIS 162 HB2 0.07 -0.03 0.05 -0.04 3.26 3.31 2pmeA1 HIS 162 HB3 0.10 0.04 0.12 -0.04 3.20 3.43 2pmeA1 HIS 162 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2pmeA1 HIS 162 HE1 0.08 0.03 -0.03 -0.04 7.75 7.78 2pmeA1 LEU 163 H 0.16 0.56 0.04 -0.55 8.37 8.59 2pmeA1 LEU 163 HA -0.12 0.04 0.43 -0.75 4.35 3.94 2pmeA1 LEU 163 HB2 0.19 0.05 0.04 -0.04 1.64 1.87 2pmeA1 LEU 163 HB3 0.02 0.06 -0.15 -0.04 1.64 1.53 2pmeA1 LEU 163 HG 0.06 -0.07 -0.04 -0.04 1.64 1.54 2pmeA1 LEU 163 HD13 -0.17 0.01 -0.20 -0.04 0.93 0.53 2pmeA1 LEU 163 HD23 -0.22 0.01 -0.03 -0.04 0.89 0.60 2pmeA1 LEU 164 H -0.01 0.49 -0.28 -0.55 8.37 8.03 2pmeA1 LEU 164 HA -0.36 0.04 0.33 -0.75 4.35 3.61 2pmeA1 LEU 164 HB2 -0.31 0.04 0.07 -0.04 1.64 1.39 2pmeA1 LEU 164 HB3 -0.07 0.08 0.13 -0.04 1.64 1.74 2pmeA1 LEU 164 HG -0.23 -0.02 -0.22 -0.04 1.64 1.13 2pmeA1 LEU 164 HD13 -0.58 -0.01 -0.09 -0.04 0.93 0.22 2pmeA1 LEU 164 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.67 2pmeA1 LYS 165 H -0.05 0.54 -0.05 -0.55 8.42 8.31 2pmeA1 LYS 165 HA -0.07 0.01 0.42 -0.75 4.32 3.92 2pmeA1 LYS 165 HB2 0.01 0.16 0.20 -0.04 1.87 2.19 2pmeA1 LYS 165 HB3 -0.03 0.02 0.12 -0.04 1.79 1.86 2pmeA1 LYS 165 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2pmeA1 LYS 165 HG3 0.00 -0.00 0.09 -0.04 1.46 1.50 2pmeA1 LYS 165 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 2pmeA1 LYS 165 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 2pmeA1 LYS 165 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 2pmeA1 LYS 165 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2pmeA1 ALA 166 H -0.18 0.61 -0.19 -0.55 8.40 8.10 2pmeA1 ALA 166 HA -0.10 -0.01 0.41 -0.75 4.34 3.88 2pmeA1 ALA 166 HB3 -0.23 0.01 0.10 -0.04 1.41 1.24 2pmeA1 HIS 167 H -0.05 0.66 -0.05 -0.55 8.41 8.42 2pmeA1 HIS 167 HA -0.11 -0.01 0.44 -0.75 4.63 4.19 2pmeA1 HIS 167 HB2 -0.18 0.09 0.13 -0.04 3.26 3.26 2pmeA1 HIS 167 HB3 -0.23 0.05 0.13 -0.04 3.20 3.10 2pmeA1 HIS 167 HD2 -0.10 -0.03 -0.17 -0.04 6.97 6.63 2pmeA1 HIS 167 HE1 -0.05 0.01 0.10 -0.04 7.75 7.77 2pmeA1 LEU 168 H -0.09 0.66 -0.09 -0.55 8.37 8.30 2pmeA1 LEU 168 HA -0.11 0.01 0.43 -0.75 4.35 3.92 2pmeA1 LEU 168 HB2 -0.12 0.11 0.16 -0.04 1.64 1.74 2pmeA1 LEU 168 HB3 -0.14 -0.06 -0.01 -0.04 1.64 1.39 2pmeA1 LEU 168 HG -0.29 0.19 0.02 -0.04 1.64 1.53 2pmeA1 LEU 168 HD13 -0.29 -0.02 -0.02 -0.04 0.93 0.55 2pmeA1 LEU 168 HD23 -0.60 -0.02 -0.04 -0.04 0.89 0.18 2pmeA1 GLN 169 H -0.08 0.61 -0.08 -0.55 8.47 8.37 2pmeA1 GLN 169 HA -0.05 -0.02 0.38 -0.75 4.36 3.92 2pmeA1 GLN 169 HB2 -0.06 0.12 0.16 -0.04 2.15 2.34 2pmeA1 GLN 169 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 2pmeA1 GLN 169 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 2pmeA1 GLN 169 HG3 -0.04 0.16 0.11 -0.04 2.39 2.57 2pmeA1 GLN 169 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2pmeA1 GLN 169 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 2pmeA1 LYS 170 H -0.12 0.47 -0.37 -0.55 8.42 7.84 2pmeA1 LYS 170 HA -0.08 0.01 0.48 -0.75 4.32 3.98 2pmeA1 LYS 170 HB2 -0.14 0.09 0.14 -0.04 1.87 1.92 2pmeA1 LYS 170 HB3 -0.26 0.10 0.23 -0.04 1.79 1.82 2pmeA1 LYS 170 HG2 -0.13 -0.02 -0.14 -0.04 1.46 1.13 2pmeA1 LYS 170 HG3 -0.09 -0.05 0.02 -0.04 1.46 1.30 2pmeA1 LYS 170 HD2 -0.08 -0.05 -0.00 -0.04 1.69 1.51 2pmeA1 LYS 170 HD3 -0.10 0.00 0.00 -0.04 1.68 1.54 2pmeA1 LYS 170 HE2 -0.33 0.06 0.06 -0.04 2.99 2.74 2pmeA1 LYS 170 HE3 -0.18 -0.03 -0.00 -0.04 2.99 2.74 2pmeA1 LEU 171 H -0.21 0.62 0.13 -0.55 8.37 8.36 2pmeA1 LEU 171 HA -0.09 -0.03 0.40 -0.75 4.35 3.87 2pmeA1 LEU 171 HB2 -0.06 0.09 0.13 -0.04 1.64 1.75 2pmeA1 LEU 171 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.55 2pmeA1 LEU 171 HG -0.40 0.13 0.12 -0.04 1.64 1.45 2pmeA1 LEU 171 HD13 0.15 0.01 0.00 -0.04 0.93 1.05 2pmeA1 LEU 171 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.76 2pmeA1 MET 172 H -0.06 0.44 -0.56 -0.55 8.47 7.74 2pmeA1 MET 172 HA -0.02 -0.03 0.40 -0.75 4.52 4.12 2pmeA1 MET 172 HB2 -0.04 0.36 0.07 -0.04 2.15 2.49 2pmeA1 MET 172 HB3 -0.03 0.03 0.02 -0.04 2.03 2.01 2pmeA1 MET 172 HG2 -0.01 -0.04 0.00 -0.04 2.63 2.55 2pmeA1 MET 172 HG3 -0.01 -0.09 0.01 -0.04 2.56 2.43 2pmeA1 MET 172 HE3 -0.04 0.02 -0.26 -0.04 2.10 1.77 2pmeA1 SER 173 H -0.04 0.53 -0.08 -0.55 8.46 8.33 2pmeA1 SER 173 HA -0.02 0.07 0.60 -0.75 4.49 4.39 2pmeA1 SER 173 HB2 -0.02 -0.11 0.21 -0.04 3.95 3.98 2pmeA1 SER 173 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 2pmeA1 ASP 174 H -0.03 0.28 -0.79 -0.55 8.40 7.32 2pmeA1 ASP 174 HA -0.02 0.06 0.85 -0.75 4.63 4.76 2pmeA1 ASP 174 HB2 -0.04 0.08 0.06 -0.04 2.71 2.77 2pmeA1 ASP 174 HB3 -0.03 0.17 0.13 -0.04 2.70 2.94 2pmeA1 LYS 175 H -0.01 0.16 0.10 -0.55 8.42 8.11 2pmeA1 LYS 175 HA -0.01 0.18 0.31 -0.75 4.32 4.05 2pmeA1 LYS 175 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 2pmeA1 LYS 175 HB3 -0.01 -0.01 0.20 -0.04 1.79 1.93 2pmeA1 LYS 175 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 2pmeA1 LYS 175 HG3 -0.01 0.10 0.04 -0.04 1.46 1.54 2pmeA1 LYS 175 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2pmeA1 LYS 175 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 2pmeA1 LYS 175 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2pmeA1 LYS 175 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.98 2pmeA1 LYS 176 H -0.01 0.12 -0.69 -0.55 8.42 7.28 2pmeA1 LYS 176 HA -0.01 0.20 0.79 -0.75 4.32 4.55 2pmeA1 LYS 176 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.98 2pmeA1 LYS 176 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.73 2pmeA1 LYS 176 HG2 -0.01 -0.07 -0.09 -0.04 1.46 1.25 2pmeA1 LYS 176 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.36 2pmeA1 LYS 176 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2pmeA1 LYS 176 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2pmeA1 LYS 176 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2pmeA1 LYS 176 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2pmeA1 CYS 177 H -0.01 0.35 0.01 -0.55 8.50 8.30 2pmeA1 CYS 177 HA -0.00 0.08 0.85 -0.75 4.58 4.76 2pmeA1 CYS 177 HB2 -0.01 0.05 0.12 -0.04 2.97 3.10 2pmeA1 CYS 177 HB3 -0.00 0.20 0.18 -0.04 2.97 3.30 2pmeA1 SER 178 H 0.00 0.10 0.17 -0.55 8.46 8.19 2pmeA1 SER 178 HA 0.00 0.18 0.49 -0.75 4.49 4.40 2pmeA1 SER 178 HB2 0.00 -0.08 0.16 -0.04 3.95 3.99 2pmeA1 SER 178 HB3 0.00 0.14 0.13 -0.04 3.93 4.16 2pmeA1 VAL 179 H 0.00 0.19 0.21 -0.55 8.24 8.09 2pmeA1 VAL 179 HA 0.01 0.19 0.54 -0.75 4.13 4.12 2pmeA1 VAL 179 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 2pmeA1 VAL 179 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 2pmeA1 VAL 179 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 2pmeA1 GLU 180 H 0.01 0.07 -0.06 -0.55 8.60 8.07 2pmeA1 GLU 180 HA 0.01 0.13 0.42 -0.75 4.29 4.10 2pmeA1 GLU 180 HB2 0.01 -0.00 0.03 -0.04 2.09 2.08 2pmeA1 GLU 180 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 2pmeA1 GLU 180 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2pmeA1 GLU 180 HG3 0.00 -0.05 0.07 -0.04 2.34 2.33 2pmeA1 LYS 181 H 0.01 0.02 -0.37 -0.55 8.42 7.53 2pmeA1 LYS 181 HA 0.03 0.10 0.60 -0.75 4.32 4.30 2pmeA1 LYS 181 HB2 0.01 -0.12 0.16 -0.04 1.87 1.88 2pmeA1 LYS 181 HB3 0.03 0.15 -0.03 -0.04 1.79 1.89 2pmeA1 LYS 181 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 2pmeA1 LYS 181 HG3 0.02 0.04 0.05 -0.04 1.46 1.54 2pmeA1 LYS 181 HD2 0.10 0.05 -0.04 -0.04 1.69 1.75 2pmeA1 LYS 181 HD3 0.07 -0.06 0.08 -0.04 1.68 1.73 2pmeA1 LYS 181 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 2pmeA1 LYS 181 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 2pmeA1 LYS 182 H 0.01 0.51 -0.07 -0.55 8.42 8.31 2pmeA1 LYS 182 HA 0.01 0.05 0.37 -0.75 4.32 4.00 2pmeA1 LYS 182 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 2pmeA1 LYS 182 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 2pmeA1 LYS 182 HG2 -0.00 0.06 0.08 -0.04 1.46 1.56 2pmeA1 LYS 182 HG3 0.00 0.04 0.08 -0.04 1.46 1.54 2pmeA1 LYS 182 HD2 0.00 -0.13 0.00 -0.04 1.69 1.52 2pmeA1 LYS 182 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2pmeA1 LYS 182 HE2 -0.00 0.16 0.03 -0.04 2.99 3.13 2pmeA1 LYS 182 HE3 -0.00 0.04 -0.10 -0.04 2.99 2.89 2pmeA1 SER 183 H 0.02 0.33 -0.44 -0.55 8.46 7.82 2pmeA1 SER 183 HA 0.02 0.06 0.47 -0.75 4.49 4.27 2pmeA1 SER 183 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2pmeA1 SER 183 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 2pmeA1 GLU 184 H 0.03 0.46 -0.09 -0.55 8.60 8.45 2pmeA1 GLU 184 HA 0.05 0.02 0.53 -0.75 4.29 4.13 2pmeA1 GLU 184 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 2pmeA1 GLU 184 HB3 0.06 0.07 0.29 -0.04 1.99 2.37 2pmeA1 GLU 184 HG2 0.17 0.03 -0.32 -0.04 2.34 2.17 2pmeA1 GLU 184 HG3 0.08 -0.04 -0.01 -0.04 2.34 2.33 2pmeA1 MET 185 H 0.05 0.73 -0.12 -0.55 8.47 8.58 2pmeA1 MET 185 HA 0.01 0.04 0.35 -0.75 4.52 4.17 2pmeA1 MET 185 HB2 0.01 0.11 0.06 -0.04 2.15 2.29 2pmeA1 MET 185 HB3 -0.05 -0.04 -0.04 -0.04 2.03 1.86 2pmeA1 MET 185 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.53 2pmeA1 MET 185 HG3 0.13 0.01 -0.04 -0.04 2.56 2.62 2pmeA1 MET 185 HE3 0.17 -0.00 -0.04 -0.04 2.10 2.18 2pmeA1 GLU 186 H 0.01 0.48 -0.16 -0.55 8.60 8.39 2pmeA1 GLU 186 HA 0.00 0.02 0.60 -0.75 4.29 4.16 2pmeA1 GLU 186 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2pmeA1 GLU 186 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2pmeA1 GLU 186 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 2pmeA1 GLU 186 HG3 0.00 0.18 0.11 -0.04 2.34 2.59 2pmeA1 SER 187 H 0.03 0.51 -0.19 -0.55 8.46 8.26 2pmeA1 SER 187 HA 0.03 0.01 0.43 -0.75 4.49 4.21 2pmeA1 SER 187 HB2 0.03 0.02 0.16 -0.04 3.95 4.12 2pmeA1 SER 187 HB3 0.05 0.27 0.18 -0.04 3.93 4.39 2pmeA1 VAL 188 H 0.04 0.14 -0.96 -0.55 8.24 6.90 2pmeA1 VAL 188 HA 0.19 0.10 0.56 -0.75 4.13 4.23 2pmeA1 VAL 188 HB -0.04 0.22 0.16 -0.04 2.12 2.42 2pmeA1 VAL 188 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.64 2pmeA1 VAL 188 HG23 0.09 0.06 -0.05 -0.04 0.95 1.00 2pmeA1 LEU 189 H 0.01 0.46 0.15 -0.55 8.37 8.44 2pmeA1 LEU 189 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 2pmeA1 LEU 189 HB2 0.00 0.07 0.17 -0.04 1.64 1.84 2pmeA1 LEU 189 HB3 0.01 -0.04 0.10 -0.04 1.64 1.66 2pmeA1 LEU 189 HG -0.05 0.20 0.08 -0.04 1.64 1.83 2pmeA1 LEU 189 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2pmeA1 LEU 189 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.83 2pmeA1 ALA 190 H 0.03 0.41 -0.53 -0.55 8.40 7.77 2pmeA1 ALA 190 HA 0.00 0.08 0.57 -0.75 4.34 4.24 2pmeA1 ALA 190 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 2pmeA1 GLN 191 H 0.03 0.39 -0.51 -0.55 8.47 7.83 2pmeA1 GLN 191 HA -0.15 0.18 0.72 -0.75 4.36 4.36 2pmeA1 GLN 191 HB2 -0.23 0.10 0.02 -0.04 2.15 2.00 2pmeA1 GLN 191 HB3 -0.58 -0.10 0.10 -0.04 2.02 1.40 2pmeA1 GLN 191 HG2 -0.11 0.03 -0.10 -0.04 2.40 2.17 2pmeA1 GLN 191 HG3 -0.04 0.03 -0.41 -0.04 2.39 1.93 2pmeA1 GLN 191 HE21 0.02 -0.09 -0.01 -0.04 6.97 6.84 2pmeA1 GLN 191 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2pmeA1 LEU 192 H 0.03 0.26 -0.12 -0.55 8.37 8.00 2pmeA1 LEU 192 HA 0.31 0.06 0.38 -0.75 4.35 4.33 2pmeA1 LEU 192 HB2 0.05 0.04 0.16 -0.04 1.64 1.85 2pmeA1 LEU 192 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 2pmeA1 LEU 192 HG 0.08 0.07 0.17 -0.04 1.64 1.91 2pmeA1 LEU 192 HD13 0.03 0.01 0.09 -0.04 0.93 1.03 2pmeA1 LEU 192 HD23 0.07 -0.02 0.01 -0.04 0.89 0.92 2pmeA1 ASP 193 H 0.00 0.15 -0.21 -0.55 8.40 7.80 2pmeA1 ASP 193 HA 0.07 0.09 0.47 -0.75 4.63 4.51 2pmeA1 ASP 193 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 2pmeA1 ASP 193 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 2pmeA1 ASN 194 H -0.09 0.28 -0.65 -0.55 8.53 7.52 2pmeA1 ASN 194 HA -0.03 0.14 0.76 -0.75 4.76 4.87 2pmeA1 ASN 194 HB2 -0.29 0.14 -0.02 -0.04 2.88 2.67 2pmeA1 ASN 194 HB3 -0.15 -0.07 0.05 -0.04 2.79 2.58 2pmeA1 ASN 194 HD21 -0.07 0.02 -0.09 -0.04 7.03 6.85 2pmeA1 ASN 194 HD22 -0.13 0.01 -0.05 -0.04 7.74 7.53 2pmeA1 TYR 195 H -0.04 0.21 0.16 -0.55 8.29 8.07 2pmeA1 TYR 195 HA 0.01 -0.00 0.52 -0.75 4.56 4.33 2pmeA1 TYR 195 HB2 -0.02 0.06 0.14 -0.04 3.06 3.20 2pmeA1 TYR 195 HB3 -0.03 -0.10 -0.11 -0.04 2.98 2.69 2pmeA1 TYR 195 HD2 0.00 -0.05 0.01 -0.04 7.15 7.07 2pmeA1 TYR 195 HE2 -0.00 0.05 -0.11 -0.04 6.85 6.75 2pmeA1 GLY 196 H 0.13 0.03 0.17 -0.55 8.43 8.22 2pmeA1 GLY 196 HA2 0.14 0.23 0.49 -0.51 4.01 4.36 2pmeA1 GLY 196 HA3 0.08 -0.03 0.39 -0.51 4.01 3.93 2pmeA1 GLN 197 H 0.12 0.18 0.15 -0.55 8.47 8.37 2pmeA1 GLN 197 HA -0.21 0.17 0.38 -0.75 4.36 3.94 2pmeA1 GLN 197 HB2 0.22 0.04 0.14 -0.04 2.15 2.52 2pmeA1 GLN 197 HB3 0.08 -0.08 0.17 -0.04 2.02 2.14 2pmeA1 GLN 197 HG2 0.16 0.13 0.06 -0.04 2.40 2.72 2pmeA1 GLN 197 HG3 0.15 -0.03 0.05 -0.04 2.39 2.52 2pmeA1 GLN 197 HE21 -0.01 -0.08 -0.09 -0.04 6.97 6.75 2pmeA1 GLN 197 HE22 0.01 0.59 0.06 -0.04 7.69 8.31 2pmeA1 GLN 198 H 0.02 0.10 0.02 -0.55 8.47 8.06 2pmeA1 GLN 198 HA -0.02 0.15 0.48 -0.75 4.36 4.21 2pmeA1 GLN 198 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 2pmeA1 GLN 198 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 2pmeA1 GLN 198 HG2 0.01 0.04 -0.02 -0.04 2.40 2.38 2pmeA1 GLN 198 HG3 -0.00 0.00 -0.22 -0.04 2.39 2.13 2pmeA1 GLN 198 HE21 -0.01 0.03 0.00 -0.04 6.97 6.96 2pmeA1 GLN 198 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2pmeA1 GLU 199 H 0.01 0.01 -0.25 -0.55 8.60 7.83 2pmeA1 GLU 199 HA -0.00 0.09 0.34 -0.75 4.29 3.97 2pmeA1 GLU 199 HB2 0.07 -0.03 0.11 -0.04 2.09 2.20 2pmeA1 GLU 199 HB3 0.13 -0.03 0.06 -0.04 1.99 2.10 2pmeA1 GLU 199 HG2 0.12 0.06 -0.04 -0.04 2.34 2.44 2pmeA1 GLU 199 HG3 0.08 0.01 0.06 -0.04 2.34 2.44 2pmeA1 LEU 200 H -0.09 0.46 -0.41 -0.55 8.37 7.78 2pmeA1 LEU 200 HA -0.19 0.08 0.53 -0.75 4.35 4.01 2pmeA1 LEU 200 HB2 -0.16 0.13 -0.04 -0.04 1.64 1.53 2pmeA1 LEU 200 HB3 -0.36 0.08 0.00 -0.04 1.64 1.32 2pmeA1 LEU 200 HG -0.04 -0.03 0.03 -0.04 1.64 1.56 2pmeA1 LEU 200 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.71 2pmeA1 LEU 200 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 2pmeA1 ALA 201 H -0.09 0.31 -0.24 -0.55 8.40 7.83 2pmeA1 ALA 201 HA -0.07 0.05 0.50 -0.75 4.34 4.07 2pmeA1 ALA 201 HB3 -0.06 0.05 0.17 -0.04 1.41 1.52 2pmeA1 ASP 202 H -0.03 0.45 -0.15 -0.55 8.40 8.12 2pmeA1 ASP 202 HA -0.00 0.03 0.46 -0.75 4.63 4.37 2pmeA1 ASP 202 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 2pmeA1 ASP 202 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.63 2pmeA1 LEU 203 H -0.03 0.26 -0.45 -0.55 8.37 7.61 2pmeA1 LEU 203 HA 0.07 0.04 0.39 -0.75 4.35 4.09 2pmeA1 LEU 203 HB2 -0.09 0.20 0.10 -0.04 1.64 1.81 2pmeA1 LEU 203 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 2pmeA1 LEU 203 HG -0.25 0.19 0.11 -0.04 1.64 1.65 2pmeA1 LEU 203 HD13 -0.90 -0.02 -0.01 -0.04 0.93 -0.05 2pmeA1 LEU 203 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 2pmeA1 PHE 204 H 0.23 0.35 -0.29 -0.55 8.34 8.08 2pmeA1 PHE 204 HA -0.06 0.04 0.43 -0.75 4.62 4.27 2pmeA1 PHE 204 HB2 -0.07 0.17 0.18 -0.04 3.15 3.39 2pmeA1 PHE 204 HB3 -0.07 0.02 -0.04 -0.04 3.06 2.94 2pmeA1 PHE 204 HD2 -0.10 0.16 -0.02 -0.04 7.28 7.28 2pmeA1 PHE 204 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.11 2pmeA1 PHE 204 HZ -0.03 -0.08 -0.02 -0.04 7.32 7.15 2pmeA1 VAL 205 H 0.08 0.30 -0.21 -0.55 8.24 7.87 2pmeA1 VAL 205 HA 0.02 0.08 0.59 -0.75 4.13 4.07 2pmeA1 VAL 205 HB -0.00 0.08 0.15 -0.04 2.12 2.31 2pmeA1 VAL 205 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.87 2pmeA1 VAL 205 HG23 0.02 0.05 0.06 -0.04 0.95 1.04 2pmeA1 ASN 206 H -0.02 0.65 0.00 -0.55 8.53 8.61 2pmeA1 ASN 206 HA -0.13 0.02 0.37 -0.75 4.76 4.27 2pmeA1 ASN 206 HB2 -0.13 0.06 0.08 -0.04 2.88 2.85 2pmeA1 ASN 206 HB3 -0.31 -0.05 0.10 -0.04 2.79 2.49 2pmeA1 ASN 206 HD21 -0.05 -0.07 -0.01 -0.04 7.03 6.85 2pmeA1 ASN 206 HD22 -0.08 -0.01 -0.06 -0.04 7.74 7.55 2pmeA1 TYR 207 H 0.01 0.12 -0.82 -0.55 8.29 7.05 2pmeA1 TYR 207 HA -0.04 0.15 0.79 -0.75 4.56 4.70 2pmeA1 TYR 207 HB2 -0.20 0.15 -0.00 -0.04 3.06 2.97 2pmeA1 TYR 207 HB3 -0.07 -0.06 0.05 -0.04 2.98 2.86 2pmeA1 TYR 207 HD2 -0.07 0.15 -0.01 -0.04 7.15 7.18 2pmeA1 TYR 207 HE2 -0.06 -0.06 -0.06 -0.04 6.85 6.64 2pmeA1 ASN 208 H -0.02 0.27 -0.21 -0.55 8.53 8.02 2pmeA1 ASN 208 HA -0.02 0.02 0.39 -0.75 4.76 4.40 2pmeA1 ASN 208 HB2 -0.00 -0.03 -0.20 -0.04 2.88 2.61 2pmeA1 ASN 208 HB3 0.04 0.06 0.07 -0.04 2.79 2.92 2pmeA1 ASN 208 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 2pmeA1 ASN 208 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 2pmeA1 VAL 209 H -0.15 0.44 0.05 -0.55 8.24 8.02 2pmeA1 VAL 209 HA -0.74 0.13 0.65 -0.75 4.13 3.42 2pmeA1 VAL 209 HB -0.29 -0.06 0.06 -0.04 2.12 1.78 2pmeA1 VAL 209 HG13 -0.36 -0.01 -0.18 -0.04 0.97 0.37 2pmeA1 VAL 209 HG23 -0.85 -0.00 -0.11 -0.04 0.95 -0.05 2pmeA1 LYS 210 H -0.09 0.27 0.22 -0.55 8.42 8.27 2pmeA1 LYS 210 HA -0.00 0.05 0.67 -0.75 4.32 4.27 2pmeA1 LYS 210 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 2pmeA1 LYS 210 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.70 2pmeA1 LYS 210 HG2 -0.00 0.04 -0.22 -0.04 1.46 1.24 2pmeA1 LYS 210 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 2pmeA1 LYS 210 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 2pmeA1 LYS 210 HD3 0.01 -0.08 -0.17 -0.04 1.68 1.40 2pmeA1 LYS 210 HE2 0.01 -0.07 -0.15 -0.04 2.99 2.73 2pmeA1 LYS 210 HE3 0.00 -0.04 -0.22 -0.04 2.99 2.69 2pmeA1 SER 211 H -0.03 0.27 0.10 -0.55 8.46 8.26 2pmeA1 SER 211 HA -0.32 0.01 0.30 -0.75 4.49 3.73 2pmeA1 SER 211 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2pmeA1 SER 211 HB3 -0.02 -0.15 -0.02 -0.04 3.93 3.70 2pmeA1 PRO 212 HA -0.06 0.22 0.77 -0.51 4.44 4.86 2pmeA1 PRO 212 HB2 -0.04 -0.00 -0.04 -0.04 2.28 2.15 2pmeA1 PRO 212 HB3 -0.12 0.07 0.04 -0.04 2.02 1.96 2pmeA1 PRO 212 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 2pmeA1 PRO 212 HG3 -0.52 0.03 0.01 -0.04 2.03 1.50 2pmeA1 PRO 212 HD2 -0.13 -0.21 0.24 -0.04 3.68 3.54 2pmeA1 PRO 212 HD3 -0.87 0.10 0.16 -0.04 3.65 3.01 2pmeA1 ILE 213 H -0.01 0.12 0.07 -0.55 8.25 7.88 2pmeA1 ILE 213 HA 0.03 0.13 0.78 -0.75 4.18 4.36 2pmeA1 ILE 213 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 2pmeA1 ILE 213 HG12 0.17 -0.06 0.09 -0.04 1.49 1.66 2pmeA1 ILE 213 HG13 0.09 0.08 -0.09 -0.04 1.21 1.25 2pmeA1 ILE 213 HG23 0.09 0.00 -0.02 -0.04 0.93 0.96 2pmeA1 ILE 213 HD13 0.13 0.00 -0.00 -0.04 0.88 0.97 2pmeA1 THR 214 H 0.02 0.07 0.03 -0.55 8.28 7.85 2pmeA1 THR 214 HA 0.01 -0.02 0.11 -0.75 4.39 3.74 2pmeA1 THR 214 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 2pmeA1 THR 214 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 2pmeA1 GLY 215 H 0.00 0.05 -0.21 -0.55 8.43 7.73 2pmeA1 GLY 215 HA2 -0.01 -0.00 0.10 -0.51 4.01 3.59 2pmeA1 GLY 215 HA3 0.00 0.02 0.19 -0.51 4.01 3.71 2pmeA1 ASN 216 H 0.01 0.10 0.25 -0.55 8.53 8.35 2pmeA1 ASN 216 HA 0.01 0.12 0.06 -0.75 4.76 4.19 2pmeA1 ASN 216 HB2 0.03 -0.01 0.12 -0.04 2.88 2.99 2pmeA1 ASN 216 HB3 0.02 -0.14 0.20 -0.04 2.79 2.83 2pmeA1 ASN 216 HD21 0.02 0.01 0.03 -0.04 7.03 7.06 2pmeA1 ASN 216 HD22 0.03 -0.15 0.03 -0.04 7.74 7.61 2pmeA1 ASP 217 H 0.01 0.07 0.11 -0.55 8.40 8.05 2pmeA1 ASP 217 HA 0.01 0.19 0.53 -0.75 4.63 4.61 2pmeA1 ASP 217 HB2 0.01 -0.08 0.06 -0.04 2.71 2.66 2pmeA1 ASP 217 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 2pmeA1 LEU 218 H 0.02 0.29 0.20 -0.55 8.37 8.33 2pmeA1 LEU 218 HA 0.02 0.16 0.95 -0.75 4.35 4.73 2pmeA1 LEU 218 HB2 0.06 0.09 0.03 -0.04 1.64 1.78 2pmeA1 LEU 218 HB3 -0.03 0.07 -0.13 -0.04 1.64 1.51 2pmeA1 LEU 218 HG 0.02 -0.13 -0.24 -0.04 1.64 1.24 2pmeA1 LEU 218 HD13 0.13 0.04 -0.42 -0.04 0.93 0.63 2pmeA1 LEU 218 HD23 0.03 0.01 -0.27 -0.04 0.89 0.61 2pmeA1 SER 219 H -0.01 0.78 0.22 -0.55 8.46 8.90 2pmeA1 SER 219 HA -0.03 0.05 0.50 -0.75 4.49 4.25 2pmeA1 SER 219 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 2pmeA1 SER 219 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 2pmeA1 PRO 220 HA -0.14 0.10 0.46 -0.51 4.44 4.34 2pmeA1 PRO 220 HB2 -0.04 -0.01 0.01 -0.04 2.28 2.20 2pmeA1 PRO 220 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 2pmeA1 PRO 220 HG2 -0.02 0.00 0.08 -0.04 2.03 2.05 2pmeA1 PRO 220 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2pmeA1 PRO 220 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 2pmeA1 PRO 220 HD3 -0.03 0.14 0.23 -0.04 3.65 3.94 2pmeA1 PRO 221 HA -0.10 0.33 0.53 -0.51 4.44 4.68 2pmeA1 PRO 221 HB2 -0.20 -0.05 -0.08 -0.04 2.28 1.91 2pmeA1 PRO 221 HB3 -0.36 -0.03 -0.05 -0.04 2.02 1.54 2pmeA1 PRO 221 HG2 -0.23 0.03 0.09 -0.04 2.03 1.88 2pmeA1 PRO 221 HG3 -0.39 0.05 -0.09 -0.04 2.03 1.56 2pmeA1 PRO 221 HD2 -0.19 0.02 0.25 -0.04 3.68 3.71 2pmeA1 PRO 221 HD3 -0.53 0.19 0.18 -0.04 3.65 3.46 2pmeA1 VAL 222 H 0.06 0.44 0.38 -0.55 8.24 8.57 2pmeA1 VAL 222 HA 0.15 0.15 0.95 -0.75 4.13 4.62 2pmeA1 VAL 222 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 2pmeA1 VAL 222 HG13 0.03 0.05 -0.08 -0.04 0.97 0.94 2pmeA1 VAL 222 HG23 0.05 0.01 -0.00 -0.04 0.95 0.96 2pmeA1 SER 223 H 0.10 0.13 0.14 -0.55 8.46 8.28 2pmeA1 SER 223 HA -0.24 0.13 0.48 -0.75 4.49 4.11 2pmeA1 SER 223 HB2 -0.06 -0.01 0.05 -0.04 3.95 3.89 2pmeA1 SER 223 HB3 -0.04 -0.01 0.11 -0.04 3.93 3.96 2pmeA1 PHE 224 H -0.03 1.09 0.40 -0.55 8.34 9.25 2pmeA1 PHE 224 HA -0.06 0.14 1.00 -0.75 4.62 4.94 2pmeA1 PHE 224 HB2 -0.04 -0.01 -0.04 -0.04 3.15 3.02 2pmeA1 PHE 224 HB3 -0.07 -0.02 0.09 -0.04 3.06 3.02 2pmeA1 PHE 224 HD2 -0.06 -0.10 -0.05 -0.04 7.28 7.03 2pmeA1 PHE 224 HE2 -0.07 0.07 -0.05 -0.04 7.38 7.29 2pmeA1 PHE 224 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.14 2pmeA1 ASN 225 H -0.34 0.17 0.13 -0.55 8.53 7.95 2pmeA1 ASN 225 HA -0.28 -0.02 0.51 -0.75 4.76 4.22 2pmeA1 ASN 225 HB2 -0.18 0.01 0.15 -0.04 2.88 2.81 2pmeA1 ASN 225 HB3 -0.28 0.09 0.13 -0.04 2.79 2.69 2pmeA1 ASN 225 HD21 -0.32 0.07 0.04 -0.04 7.03 6.78 2pmeA1 ASN 225 HD22 -0.17 0.07 0.02 -0.04 7.74 7.62 2pmeA1 LEU 226 H -0.21 0.40 0.39 -0.55 8.37 8.41 2pmeA1 LEU 226 HA -0.35 0.28 0.62 -0.75 4.35 4.15 2pmeA1 LEU 226 HB2 -0.60 0.12 0.14 -0.04 1.64 1.26 2pmeA1 LEU 226 HB3 -0.13 -0.11 0.08 -0.04 1.64 1.44 2pmeA1 LEU 226 HG -0.35 -0.05 0.01 -0.04 1.64 1.21 2pmeA1 LEU 226 HD13 -0.52 -0.00 -0.17 -0.04 0.93 0.19 2pmeA1 LEU 226 HD23 -0.04 0.00 -0.19 -0.04 0.89 0.63 2pmeA1 MET 227 H -0.10 0.01 -0.19 -0.55 8.47 7.65 2pmeA1 MET 227 HA 0.09 0.19 0.77 -0.75 4.52 4.81 2pmeA1 MET 227 HB2 -0.25 -0.05 0.03 -0.04 2.15 1.83 2pmeA1 MET 227 HB3 -0.06 0.03 -0.09 -0.04 2.03 1.87 2pmeA1 MET 227 HG2 -0.09 0.12 0.04 -0.04 2.63 2.65 2pmeA1 MET 227 HG3 0.08 -0.02 0.03 -0.04 2.56 2.61 2pmeA1 MET 227 HE3 -0.38 -0.01 0.01 -0.04 2.10 1.68 2pmeA1 PHE 228 H 0.26 0.20 0.15 -0.55 8.34 8.40 2pmeA1 PHE 228 HA 0.05 0.12 0.65 -0.75 4.62 4.68 2pmeA1 PHE 228 HB2 -0.06 -0.09 0.20 -0.04 3.15 3.16 2pmeA1 PHE 228 HB3 -0.05 0.07 -0.02 -0.04 3.06 3.01 2pmeA1 PHE 228 HD2 0.07 0.03 -0.02 -0.04 7.28 7.32 2pmeA1 PHE 228 HE2 0.14 0.05 -0.12 -0.04 7.38 7.41 2pmeA1 PHE 228 HZ 0.13 0.01 -0.07 -0.04 7.32 7.35 2pmeA1 LYS 229 H 0.11 0.18 0.20 -0.55 8.42 8.36 2pmeA1 LYS 229 HA -0.10 0.14 0.63 -0.75 4.32 4.24 2pmeA1 LYS 229 HB2 0.04 -0.03 0.14 -0.04 1.87 1.97 2pmeA1 LYS 229 HB3 -0.14 0.03 0.05 -0.04 1.79 1.69 2pmeA1 LYS 229 HG2 0.37 -0.02 -0.02 -0.04 1.46 1.75 2pmeA1 LYS 229 HG3 0.13 0.10 0.06 -0.04 1.46 1.71 2pmeA1 LYS 229 HD2 0.06 -0.00 0.03 -0.04 1.69 1.74 2pmeA1 LYS 229 HD3 0.03 0.00 0.01 -0.04 1.68 1.67 2pmeA1 LYS 229 HE2 0.17 -0.03 -0.01 -0.04 2.99 3.08 2pmeA1 LYS 229 HE3 0.05 0.02 0.03 -0.04 2.99 3.04 2pmeA1 THR 230 H -0.40 0.75 0.41 -0.55 8.28 8.49 2pmeA1 THR 230 HA -0.02 0.12 0.45 -0.75 4.39 4.18 2pmeA1 THR 230 HB -0.06 0.10 -0.18 -0.04 4.32 4.14 2pmeA1 THR 230 HG23 -0.13 -0.01 -0.39 -0.04 1.22 0.65 2pmeA1 PHE 231 H 0.07 0.24 0.11 -0.55 8.34 8.21 2pmeA1 PHE 231 HA -0.09 0.11 0.99 -0.75 4.62 4.88 2pmeA1 PHE 231 HB2 -0.05 -0.04 0.03 -0.04 3.15 3.05 2pmeA1 PHE 231 HB3 -0.05 0.05 -0.18 -0.04 3.06 2.84 2pmeA1 PHE 231 HD2 -0.05 -0.03 -0.26 -0.04 7.28 6.90 2pmeA1 PHE 231 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 2pmeA1 PHE 231 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 2pmeA1 ILE 232 H 0.01 0.55 0.16 -0.55 8.25 8.42 2pmeA1 ILE 232 HA 0.01 0.06 0.70 -0.75 4.18 4.19 2pmeA1 ILE 232 HB -0.01 0.06 0.09 -0.04 1.89 1.98 2pmeA1 ILE 232 HG12 -0.05 -0.01 -0.22 -0.04 1.49 1.17 2pmeA1 ILE 232 HG13 -0.08 -0.02 -0.17 -0.04 1.21 0.89 2pmeA1 ILE 232 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2pmeA1 ILE 232 HD13 -0.05 0.00 -0.25 -0.04 0.88 0.54 2pmeA1 GLY 233 H 0.02 0.13 0.16 -0.55 8.43 8.19 2pmeA1 GLY 233 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 2pmeA1 GLY 233 HA3 0.01 0.16 0.57 -0.51 4.01 4.24 2pmeA1 PRO 234 HA -0.02 0.06 0.39 -0.51 4.44 4.36 2pmeA1 PRO 234 HB2 -0.01 0.01 0.22 -0.04 2.28 2.46 2pmeA1 PRO 234 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2pmeA1 PRO 234 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2pmeA1 PRO 234 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 2pmeA1 PRO 234 HD2 0.00 0.14 0.16 -0.04 3.68 3.95 2pmeA1 PRO 234 HD3 0.00 0.09 0.21 -0.04 3.65 3.91 2pmeA1 GLY 235 H -0.03 0.33 0.29 -0.55 8.43 8.47 2pmeA1 GLY 235 HA2 -0.17 0.03 0.30 -0.51 4.01 3.66 2pmeA1 GLY 235 HA3 -0.11 -0.02 0.17 -0.51 4.01 3.55 2pmeA1 GLY 236 H 0.01 0.06 -0.62 -0.55 8.43 7.34 2pmeA1 GLY 236 HA2 -0.03 0.14 0.18 -0.51 4.01 3.79 2pmeA1 GLY 236 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 2pmeA1 ASN 237 H 0.03 0.15 0.06 -0.55 8.53 8.22 2pmeA1 ASN 237 HA 0.07 0.18 0.50 -0.75 4.76 4.76 2pmeA1 ASN 237 HB2 0.02 -0.01 0.15 -0.04 2.88 3.01 2pmeA1 ASN 237 HB3 0.03 0.02 0.23 -0.04 2.79 3.02 2pmeA1 ASN 237 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 2pmeA1 ASN 237 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2pmeA1 MET 238 H 0.12 0.20 -0.70 -0.55 8.47 7.55 2pmeA1 MET 238 HA 0.01 0.18 0.66 -0.75 4.52 4.61 2pmeA1 MET 238 HB2 0.02 0.01 -0.09 -0.04 2.15 2.05 2pmeA1 MET 238 HB3 0.03 0.13 0.12 -0.04 2.03 2.28 2pmeA1 MET 238 HG2 -0.02 -0.09 -0.05 -0.04 2.63 2.43 2pmeA1 MET 238 HG3 -0.01 0.02 0.04 -0.04 2.56 2.58 2pmeA1 MET 238 HE3 0.00 0.05 -0.04 -0.04 2.10 2.07 2pmeA1 PRO 239 HA -0.65 0.13 0.83 -0.51 4.44 4.25 2pmeA1 PRO 239 HB2 -0.54 0.04 0.05 -0.04 2.28 1.78 2pmeA1 PRO 239 HB3 -0.62 0.07 0.12 -0.04 2.02 1.55 2pmeA1 PRO 239 HG2 -0.13 -0.06 0.08 -0.04 2.03 1.88 2pmeA1 PRO 239 HG3 -0.05 0.06 0.04 -0.04 2.03 2.05 2pmeA1 PRO 239 HD2 -0.03 0.11 0.08 -0.04 3.68 3.80 2pmeA1 PRO 239 HD3 0.05 0.14 -0.10 -0.04 3.65 3.70 2pmeA1 GLY 240 H -0.59 0.72 0.31 -0.55 8.43 8.32 2pmeA1 GLY 240 HA2 -0.29 0.01 0.82 -0.51 4.01 4.04 2pmeA1 GLY 240 HA3 -0.21 0.00 0.18 -0.51 4.01 3.47 2pmeA1 TYR 241 H -0.01 0.82 0.32 -0.55 8.29 8.87 2pmeA1 TYR 241 HA -0.06 0.35 0.91 -0.75 4.56 5.01 2pmeA1 TYR 241 HB2 -0.05 -0.04 -0.13 -0.04 3.06 2.80 2pmeA1 TYR 241 HB3 -0.02 0.01 -0.02 -0.04 2.98 2.91 2pmeA1 TYR 241 HD2 -0.05 0.03 -0.39 -0.04 7.15 6.70 2pmeA1 TYR 241 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.61 2pmeA1 LEU 242 H 0.13 0.32 0.20 -0.55 8.37 8.47 2pmeA1 LEU 242 HA -0.06 0.19 0.84 -0.75 4.35 4.57 2pmeA1 LEU 242 HB2 -0.05 -0.08 0.18 -0.04 1.64 1.66 2pmeA1 LEU 242 HB3 -0.40 0.06 -0.01 -0.04 1.64 1.25 2pmeA1 LEU 242 HG -0.48 -0.03 -0.07 -0.04 1.64 1.03 2pmeA1 LEU 242 HD13 -0.15 -0.00 -0.20 -0.04 0.93 0.53 2pmeA1 LEU 242 HD23 -1.36 -0.00 -0.05 -0.04 0.89 -0.57 2pmeA1 ARG 243 H 0.05 0.65 0.31 -0.55 8.46 8.92 2pmeA1 ARG 243 HA -0.03 -0.02 0.32 -0.75 4.34 3.87 2pmeA1 ARG 243 HB2 -0.03 0.10 0.13 -0.04 1.90 2.06 2pmeA1 ARG 243 HB3 0.00 0.07 0.18 -0.04 1.80 2.01 2pmeA1 ARG 243 HG2 0.11 -0.07 0.23 -0.04 1.67 1.90 2pmeA1 ARG 243 HG3 0.04 -0.09 0.02 -0.04 1.67 1.60 2pmeA1 ARG 243 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2pmeA1 ARG 243 HD3 0.00 0.17 0.01 -0.04 3.22 3.36 2pmeA1 PRO 244 HA 0.09 0.42 0.79 -0.51 4.44 5.22 2pmeA1 PRO 244 HB2 -0.58 -0.01 0.03 -0.04 2.28 1.68 2pmeA1 PRO 244 HB3 -0.38 0.06 0.17 -0.04 2.02 1.83 2pmeA1 PRO 244 HG2 -0.56 -0.06 0.07 -0.04 2.03 1.44 2pmeA1 PRO 244 HG3 -0.74 0.02 0.07 -0.04 2.03 1.34 2pmeA1 PRO 244 HD2 -0.21 0.03 0.24 -0.04 3.68 3.70 2pmeA1 PRO 244 HD3 -0.18 0.16 0.14 -0.04 3.65 3.73 2pmeA1 GLU 245 H -0.13 0.17 0.05 -0.55 8.60 8.15 2pmeA1 GLU 245 HA 0.03 0.23 0.65 -0.75 4.29 4.45 2pmeA1 GLU 245 HB2 -0.07 -0.02 -0.04 -0.04 2.09 1.92 2pmeA1 GLU 245 HB3 -0.00 -0.20 0.07 -0.04 1.99 1.81 2pmeA1 GLU 245 HG2 0.08 0.07 -0.02 -0.04 2.34 2.44 2pmeA1 GLU 245 HG3 0.01 0.05 -0.46 -0.04 2.34 1.90 2pmeA1 THR 246 H -0.02 0.17 0.07 -0.55 8.28 7.95 2pmeA1 THR 246 HA -0.05 0.25 0.59 -0.75 4.39 4.43 2pmeA1 THR 246 HB -0.05 -0.02 -0.04 -0.04 4.32 4.17 2pmeA1 THR 246 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.03 2pmeA1 ALA 247 H -0.06 0.07 -0.09 -0.55 8.40 7.76 2pmeA1 ALA 247 HA -0.23 0.14 0.19 -0.75 4.34 3.68 2pmeA1 ALA 247 HB3 -0.20 0.04 -0.04 -0.04 1.41 1.17 2pmeA1 GLN 248 H -0.05 0.12 -0.43 -0.55 8.47 7.56 2pmeA1 GLN 248 HA 0.23 0.08 0.17 -0.75 4.36 4.08 2pmeA1 GLN 248 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.04 2pmeA1 GLN 248 HB3 0.00 0.08 -0.14 -0.04 2.02 1.92 2pmeA1 GLN 248 HG2 0.07 0.02 -0.11 -0.04 2.40 2.34 2pmeA1 GLN 248 HG3 0.16 0.05 -0.06 -0.04 2.39 2.50 2pmeA1 GLN 248 HE21 0.19 0.03 -0.11 -0.04 6.97 7.05 2pmeA1 GLN 248 HE22 0.01 -0.05 -0.09 -0.04 7.69 7.52 2pmeA1 GLY 249 H -0.05 0.21 -0.29 -0.55 8.43 7.75 2pmeA1 GLY 249 HA2 -0.02 0.07 0.38 -0.51 4.01 3.92 2pmeA1 GLY 249 HA3 -0.03 0.07 0.21 -0.51 4.01 3.74 2pmeA1 ILE 250 H -0.11 0.22 -0.39 -0.55 8.25 7.42 2pmeA1 ILE 250 HA 0.03 0.07 0.35 -0.75 4.18 3.87 2pmeA1 ILE 250 HB -0.26 0.14 0.02 -0.04 1.89 1.75 2pmeA1 ILE 250 HG12 -0.00 0.03 -0.20 -0.04 1.49 1.28 2pmeA1 ILE 250 HG13 -0.08 0.01 -0.12 -0.04 1.21 0.98 2pmeA1 ILE 250 HG23 0.16 0.01 -0.15 -0.04 0.93 0.91 2pmeA1 ILE 250 HD13 -0.05 -0.01 -0.34 -0.04 0.88 0.43 2pmeA1 PHE 251 H -0.15 0.34 -0.19 -0.55 8.34 7.79 2pmeA1 PHE 251 HA 0.22 0.06 0.43 -0.75 4.62 4.57 2pmeA1 PHE 251 HB2 -0.04 0.12 0.09 -0.04 3.15 3.28 2pmeA1 PHE 251 HB3 0.03 0.05 -0.04 -0.04 3.06 3.05 2pmeA1 PHE 251 HD2 0.28 0.02 -0.13 -0.04 7.28 7.41 2pmeA1 PHE 251 HE2 0.20 0.00 -0.14 -0.04 7.38 7.40 2pmeA1 PHE 251 HZ -0.00 0.01 -0.11 -0.04 7.32 7.18 2pmeA1 LEU 252 H 0.04 0.48 -0.16 -0.55 8.37 8.18 2pmeA1 LEU 252 HA -0.05 0.09 0.40 -0.75 4.35 4.03 2pmeA1 LEU 252 HB2 -0.02 0.08 0.11 -0.04 1.64 1.77 2pmeA1 LEU 252 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 2pmeA1 LEU 252 HG -0.17 0.17 0.03 -0.04 1.64 1.63 2pmeA1 LEU 252 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.73 2pmeA1 LEU 252 HD23 -0.20 -0.00 0.00 -0.04 0.89 0.65 2pmeA1 ASN 253 H 0.08 0.32 -0.62 -0.55 8.53 7.76 2pmeA1 ASN 253 HA 0.03 0.11 0.86 -0.75 4.76 5.00 2pmeA1 ASN 253 HB2 0.03 0.10 0.07 -0.04 2.88 3.04 2pmeA1 ASN 253 HB3 -0.00 -0.11 0.16 -0.04 2.79 2.79 2pmeA1 ASN 253 HD21 -0.01 -0.16 -0.05 -0.04 7.03 6.78 2pmeA1 ASN 253 HD22 0.01 1.11 0.17 -0.04 7.74 8.99 2pmeA1 PHE 254 H 0.22 0.52 -0.36 -0.55 8.34 8.17 2pmeA1 PHE 254 HA 0.04 0.07 0.35 -0.75 4.62 4.33 2pmeA1 PHE 254 HB2 0.04 0.11 0.19 -0.04 3.15 3.45 2pmeA1 PHE 254 HB3 -0.02 -0.03 0.13 -0.04 3.06 3.10 2pmeA1 PHE 254 HD2 -0.38 -0.05 -0.17 -0.04 7.28 6.64 2pmeA1 PHE 254 HE2 -0.48 0.03 -0.20 -0.04 7.38 6.69 2pmeA1 PHE 254 HZ 0.03 0.00 -0.10 -0.04 7.32 7.21 2pmeA1 LYS 255 H 0.14 0.19 -0.18 -0.55 8.42 8.01 2pmeA1 LYS 255 HA 0.01 0.11 0.36 -0.75 4.32 4.05 2pmeA1 LYS 255 HB2 0.03 -0.02 0.05 -0.04 1.87 1.90 2pmeA1 LYS 255 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 2pmeA1 LYS 255 HG2 0.10 0.01 -0.06 -0.04 1.46 1.47 2pmeA1 LYS 255 HG3 0.12 -0.01 -0.03 -0.04 1.46 1.50 2pmeA1 LYS 255 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2pmeA1 LYS 255 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 2pmeA1 LYS 255 HE2 0.02 -0.01 -0.20 -0.04 2.99 2.77 2pmeA1 LYS 255 HE3 0.02 0.01 -0.20 -0.04 2.99 2.78 2pmeA1 ARG 256 H -0.02 0.14 -0.20 -0.55 8.46 7.83 2pmeA1 ARG 256 HA -0.03 0.04 0.40 -0.75 4.34 3.99 2pmeA1 ARG 256 HB2 -0.04 0.11 0.06 -0.04 1.90 2.00 2pmeA1 ARG 256 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.78 2pmeA1 ARG 256 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.64 2pmeA1 ARG 256 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.66 2pmeA1 ARG 256 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 2pmeA1 ARG 256 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2pmeA1 LEU 257 H -0.12 0.57 -0.18 -0.55 8.37 8.10 2pmeA1 LEU 257 HA -0.12 0.02 0.42 -0.75 4.35 3.91 2pmeA1 LEU 257 HB2 -0.10 0.15 0.10 -0.04 1.64 1.76 2pmeA1 LEU 257 HB3 -0.12 -0.01 -0.07 -0.04 1.64 1.40 2pmeA1 LEU 257 HG -0.01 -0.01 -0.00 -0.04 1.64 1.58 2pmeA1 LEU 257 HD13 -0.07 0.03 -0.04 -0.04 0.93 0.80 2pmeA1 LEU 257 HD23 0.16 0.00 -0.10 -0.04 0.89 0.91 2pmeA1 LEU 258 H -0.44 0.52 -0.21 -0.55 8.37 7.68 2pmeA1 LEU 258 HA -0.87 0.10 0.47 -0.75 4.35 3.30 2pmeA1 LEU 258 HB2 -0.80 0.08 0.08 -0.04 1.64 0.95 2pmeA1 LEU 258 HB3 -0.31 0.07 0.15 -0.04 1.64 1.52 2pmeA1 LEU 258 HG -0.16 -0.10 -0.19 -0.04 1.64 1.15 2pmeA1 LEU 258 HD13 -0.17 0.02 -0.10 -0.04 0.93 0.63 2pmeA1 LEU 258 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 2pmeA1 GLU 259 H -0.16 0.50 -0.10 -0.55 8.60 8.29 2pmeA1 GLU 259 HA -0.09 0.02 0.42 -0.75 4.29 3.88 2pmeA1 GLU 259 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 2pmeA1 GLU 259 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 2pmeA1 GLU 259 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.23 2pmeA1 GLU 259 HG3 -0.06 0.18 0.10 -0.04 2.34 2.52 2pmeA1 PHE 260 H -0.00 0.38 -0.34 -0.55 8.34 7.83 2pmeA1 PHE 260 HA -0.09 0.01 0.52 -0.75 4.62 4.30 2pmeA1 PHE 260 HB2 -0.10 0.08 0.14 -0.04 3.15 3.22 2pmeA1 PHE 260 HB3 -0.15 0.14 0.10 -0.04 3.06 3.11 2pmeA1 PHE 260 HD2 -0.06 0.02 -0.05 -0.04 7.28 7.16 2pmeA1 PHE 260 HE2 -0.02 -0.02 0.02 -0.04 7.38 7.32 2pmeA1 PHE 260 HZ -0.01 -0.03 0.03 -0.04 7.32 7.26 2pmeA1 ASN 261 H -0.18 0.32 -0.44 -0.55 8.53 7.69 2pmeA1 ASN 261 HA -0.11 0.15 0.78 -0.75 4.76 4.83 2pmeA1 ASN 261 HB2 -0.29 0.09 0.12 -0.04 2.88 2.76 2pmeA1 ASN 261 HB3 -0.31 0.02 0.16 -0.04 2.79 2.62 2pmeA1 ASN 261 HD21 0.05 -0.00 0.09 -0.04 7.03 7.13 2pmeA1 ASN 261 HD22 0.02 0.03 0.08 -0.04 7.74 7.83 2pmeA1 GLN 262 H -0.15 0.36 -0.66 -0.55 8.47 7.48 2pmeA1 GLN 262 HA -0.09 0.06 0.30 -0.75 4.36 3.87 2pmeA1 GLN 262 HB2 -0.07 0.14 -0.13 -0.04 2.15 2.05 2pmeA1 GLN 262 HB3 -0.06 -0.07 0.18 -0.04 2.02 2.03 2pmeA1 GLN 262 HG2 -0.10 -0.01 0.03 -0.04 2.40 2.27 2pmeA1 GLN 262 HG3 -0.14 0.06 -0.16 -0.04 2.39 2.12 2pmeA1 GLN 262 HE21 -0.07 -0.05 0.00 -0.04 6.97 6.82 2pmeA1 GLN 262 HE22 -0.10 0.02 0.00 -0.04 7.69 7.57 2pmeA1 GLY 263 H -0.14 0.51 -0.44 -0.55 8.43 7.81 2pmeA1 GLY 263 HA2 -0.10 -0.01 0.17 -0.51 4.01 3.55 2pmeA1 GLY 263 HA3 -0.05 -0.02 0.40 -0.51 4.01 3.82 2pmeA1 LYS 264 H -0.06 0.45 -0.19 -0.55 8.42 8.07 2pmeA1 LYS 264 HA 0.02 0.09 0.72 -0.75 4.32 4.40 2pmeA1 LYS 264 HB2 0.03 -0.11 0.06 -0.04 1.87 1.81 2pmeA1 LYS 264 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2pmeA1 LYS 264 HG2 -0.03 0.10 0.10 -0.04 1.46 1.58 2pmeA1 LYS 264 HG3 -0.01 0.05 0.11 -0.04 1.46 1.57 2pmeA1 LYS 264 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 2pmeA1 LYS 264 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2pmeA1 LYS 264 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.90 2pmeA1 LYS 264 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.92 2pmeA1 LEU 265 H 0.07 0.03 0.15 -0.55 8.37 8.07 2pmeA1 LEU 265 HA 0.16 0.08 -0.06 -0.75 4.35 3.78 2pmeA1 LEU 265 HB2 0.09 0.03 0.17 -0.04 1.64 1.90 2pmeA1 LEU 265 HB3 0.12 -0.10 0.04 -0.04 1.64 1.66 2pmeA1 LEU 265 HG 0.07 -0.01 0.19 -0.04 1.64 1.85 2pmeA1 LEU 265 HD13 0.07 -0.03 0.07 -0.04 0.93 1.00 2pmeA1 LEU 265 HD23 0.08 0.01 -0.00 -0.04 0.89 0.94 2pmeA1 PRO 266 HA 0.08 0.47 1.03 -0.51 4.44 5.52 2pmeA1 PRO 266 HB2 0.07 0.01 0.06 -0.04 2.28 2.37 2pmeA1 PRO 266 HB3 0.11 -0.07 0.18 -0.04 2.02 2.19 2pmeA1 PRO 266 HG2 0.05 0.05 0.16 -0.04 2.03 2.25 2pmeA1 PRO 266 HG3 0.05 -0.01 0.14 -0.04 2.03 2.17 2pmeA1 PRO 266 HD2 0.08 0.10 0.12 -0.04 3.68 3.94 2pmeA1 PRO 266 HD3 0.08 -0.02 0.25 -0.04 3.65 3.92 2pmeA1 PHE 267 H -0.13 0.42 0.36 -0.55 8.34 8.44 2pmeA1 PHE 267 HA -0.01 0.12 0.55 -0.75 4.62 4.53 2pmeA1 PHE 267 HB2 0.04 0.01 0.14 -0.04 3.15 3.30 2pmeA1 PHE 267 HB3 0.01 0.13 -0.20 -0.04 3.06 2.96 2pmeA1 PHE 267 HD2 0.04 0.11 -0.22 -0.04 7.28 7.17 2pmeA1 PHE 267 HE2 -0.20 -0.02 -0.12 -0.04 7.38 7.00 2pmeA1 PHE 267 HZ -0.93 -0.02 -0.08 -0.04 7.32 6.25 2pmeA1 ALA 268 H 0.20 0.30 0.23 -0.55 8.40 8.59 2pmeA1 ALA 268 HA -0.12 0.34 1.18 -0.75 4.34 4.99 2pmeA1 ALA 268 HB3 0.20 -0.01 -0.08 -0.04 1.41 1.48 2pmeA1 ALA 269 H 0.05 0.52 0.30 -0.55 8.40 8.73 2pmeA1 ALA 269 HA 0.15 0.23 1.01 -0.75 4.34 4.97 2pmeA1 ALA 269 HB3 0.22 0.01 0.05 -0.04 1.41 1.65 2pmeA1 ALA 270 H 0.09 0.53 0.12 -0.55 8.40 8.59 2pmeA1 ALA 270 HA 0.09 0.24 0.98 -0.75 4.34 4.89 2pmeA1 ALA 270 HB3 0.23 -0.01 -0.07 -0.04 1.41 1.51 2pmeA1 GLN 271 H 0.06 0.49 0.26 -0.55 8.47 8.73 2pmeA1 GLN 271 HA 0.01 0.13 0.67 -0.75 4.36 4.43 2pmeA1 GLN 271 HB2 -0.01 0.08 -0.09 -0.04 2.15 2.09 2pmeA1 GLN 271 HB3 -0.03 -0.12 -0.02 -0.04 2.02 1.81 2pmeA1 GLN 271 HG2 -0.05 -0.07 -0.30 -0.04 2.40 1.94 2pmeA1 GLN 271 HG3 -0.03 0.24 0.20 -0.04 2.39 2.77 2pmeA1 GLN 271 HE21 -0.04 -0.10 -0.10 -0.04 6.97 6.69 2pmeA1 GLN 271 HE22 -0.04 0.03 -0.14 -0.04 7.69 7.51 2pmeA1 ILE 272 H -0.03 0.25 0.20 -0.55 8.25 8.12 2pmeA1 ILE 272 HA -0.20 0.31 1.22 -0.75 4.18 4.75 2pmeA1 ILE 272 HB -0.06 -0.01 0.19 -0.04 1.89 1.97 2pmeA1 ILE 272 HG12 -0.46 0.02 -0.02 -0.04 1.49 0.99 2pmeA1 ILE 272 HG13 0.00 -0.11 -0.15 -0.04 1.21 0.90 2pmeA1 ILE 272 HG23 -0.19 0.01 -0.07 -0.04 0.93 0.64 2pmeA1 ILE 272 HD13 0.14 0.01 -0.01 -0.04 0.88 0.98 2pmeA1 GLY 273 H -0.14 0.62 0.38 -0.55 8.43 8.74 2pmeA1 GLY 273 HA2 -0.10 0.07 0.47 -0.51 4.01 3.94 2pmeA1 GLY 273 HA3 -0.08 0.07 0.36 -0.51 4.01 3.85 2pmeA1 ASN 274 H -0.12 0.16 0.17 -0.55 8.53 8.19 2pmeA1 ASN 274 HA -0.30 0.24 1.03 -0.75 4.76 4.97 2pmeA1 ASN 274 HB2 -0.19 -0.05 0.12 -0.04 2.88 2.71 2pmeA1 ASN 274 HB3 -0.66 0.08 -0.03 -0.04 2.79 2.14 2pmeA1 ASN 274 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.80 2pmeA1 ASN 274 HD22 -0.15 0.01 -0.07 -0.04 7.74 7.49 2pmeA1 SER 275 H -0.68 0.51 0.36 -0.55 8.46 8.10 2pmeA1 SER 275 HA -0.25 0.24 0.74 -0.75 4.49 4.46 2pmeA1 SER 275 HB2 -0.25 -0.06 -0.06 -0.04 3.95 3.53 2pmeA1 SER 275 HB3 -0.12 0.23 -0.23 -0.04 3.93 3.78 2pmeA1 PHE 276 H 0.05 0.62 0.29 -0.55 8.34 8.75 2pmeA1 PHE 276 HA -0.20 0.27 1.14 -0.75 4.62 5.08 2pmeA1 PHE 276 HB2 0.15 0.02 0.02 -0.04 3.15 3.29 2pmeA1 PHE 276 HB3 0.27 0.00 0.04 -0.04 3.06 3.33 2pmeA1 PHE 276 HD2 -0.16 0.11 -0.10 -0.04 7.28 7.10 2pmeA1 PHE 276 HE2 -0.13 -0.01 -0.09 -0.04 7.38 7.11 2pmeA1 PHE 276 HZ -0.11 -0.04 -0.08 -0.04 7.32 7.06 2pmeA1 ARG 277 H 0.44 0.58 0.28 -0.55 8.46 9.21 2pmeA1 ARG 277 HA 0.32 0.22 0.85 -0.75 4.34 4.98 2pmeA1 ARG 277 HB2 0.48 0.05 0.17 -0.04 1.90 2.56 2pmeA1 ARG 277 HB3 0.22 -0.06 0.02 -0.04 1.80 1.94 2pmeA1 ARG 277 HG2 0.61 0.04 0.08 -0.04 1.67 2.35 2pmeA1 ARG 277 HG3 0.66 0.00 -0.35 -0.04 1.67 1.94 2pmeA1 ARG 277 HD2 0.35 -0.00 -0.04 -0.04 3.22 3.49 2pmeA1 ARG 277 HD3 0.14 -0.02 -0.04 -0.04 3.22 3.27 2pmeA1 ASN 278 H -0.15 0.81 0.20 -0.55 8.53 8.84 2pmeA1 ASN 278 HA -0.16 0.03 0.44 -0.75 4.76 4.31 2pmeA1 ASN 278 HB2 -1.45 -0.08 -0.11 -0.04 2.88 1.21 2pmeA1 ASN 278 HB3 -0.39 -0.00 0.06 -0.04 2.79 2.42 2pmeA1 ASN 278 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 2pmeA1 ASN 278 HD22 -0.20 0.04 -0.05 -0.04 7.74 7.49 2pmeA1 GLU 279 H 0.13 0.47 0.30 -0.55 8.60 8.95 2pmeA1 GLU 279 HA 0.06 -0.03 0.29 -0.75 4.29 3.85 2pmeA1 GLU 279 HB2 0.09 0.01 -0.12 -0.04 2.09 2.03 2pmeA1 GLU 279 HB3 0.04 -0.15 -0.12 -0.04 1.99 1.72 2pmeA1 GLU 279 HG2 0.13 0.32 -0.02 -0.04 2.34 2.72 2pmeA1 GLU 279 HG3 0.07 -0.05 -0.27 -0.04 2.34 2.05 2pmeA1 ILE 280 H 0.04 -0.00 0.05 -0.55 8.25 7.78 2pmeA1 ILE 280 HA -0.05 0.19 0.39 -0.75 4.18 3.96 2pmeA1 ILE 280 HB -0.02 -0.15 0.07 -0.04 1.89 1.75 2pmeA1 ILE 280 HG12 -0.37 0.05 -0.10 -0.04 1.49 1.02 2pmeA1 ILE 280 HG13 0.10 0.07 -0.06 -0.04 1.21 1.28 2pmeA1 ILE 280 HG23 -0.14 0.01 -0.33 -0.04 0.93 0.42 2pmeA1 ILE 280 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.70 2pmeA1 SER 281 H -0.02 -0.00 -0.10 -0.55 8.46 7.80 2pmeA1 SER 281 HA -0.03 0.28 0.75 -0.75 4.49 4.74 2pmeA1 SER 281 HB2 -0.11 0.11 -0.12 -0.04 3.95 3.78 2pmeA1 SER 281 HB3 -0.02 -0.12 0.14 -0.04 3.93 3.88 2pmeA1 PRO 282 HA -0.01 0.00 0.50 -0.51 4.44 4.42 2pmeA1 PRO 282 HB2 0.05 0.11 0.01 -0.04 2.28 2.40 2pmeA1 PRO 282 HB3 0.04 0.01 -0.10 -0.04 2.02 1.92 2pmeA1 PRO 282 HG2 0.05 -0.11 -0.22 -0.04 2.03 1.70 2pmeA1 PRO 282 HG3 0.07 0.10 -0.22 -0.04 2.03 1.94 2pmeA1 PRO 282 HD2 0.02 0.17 -0.07 -0.04 3.68 3.75 2pmeA1 PRO 282 HD3 0.03 0.14 -0.63 -0.04 3.65 3.15 2pmeA1 ARG 283 H -0.01 0.16 0.08 -0.55 8.46 8.14 2pmeA1 ARG 283 HA 0.06 0.11 0.69 -0.75 4.34 4.44 2pmeA1 ARG 283 HB2 0.03 0.03 0.08 -0.04 1.90 2.01 2pmeA1 ARG 283 HB3 0.05 -0.01 0.18 -0.04 1.80 1.98 2pmeA1 ARG 283 HG2 0.04 0.01 -0.00 -0.04 1.67 1.68 2pmeA1 ARG 283 HG3 0.02 0.02 -0.72 -0.04 1.67 0.96 2pmeA1 ARG 283 HD2 0.05 0.00 -0.06 -0.04 3.22 3.17 2pmeA1 ARG 283 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 2pmeA1 SER 284 H 0.02 0.20 -0.03 -0.55 8.46 8.11 2pmeA1 SER 284 HA 0.11 0.20 0.64 -0.75 4.49 4.70 2pmeA1 SER 284 HB2 -0.39 0.00 0.16 -0.04 3.95 3.69 2pmeA1 SER 284 HB3 0.00 0.14 -0.10 -0.04 3.93 3.94 2pmeA1 GLY 285 H 0.08 0.13 0.00 -0.55 8.43 8.09 2pmeA1 GLY 285 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 2pmeA1 GLY 285 HA3 -0.19 0.06 0.33 -0.51 4.01 3.70 2pmeA1 LEU 286 H -0.51 0.17 0.08 -0.55 8.37 7.56 2pmeA1 LEU 286 HA -0.26 0.11 0.21 -0.75 4.35 3.65 2pmeA1 LEU 286 HB2 -0.42 0.03 -0.03 -0.04 1.64 1.18 2pmeA1 LEU 286 HB3 -0.23 -0.02 -0.04 -0.04 1.64 1.30 2pmeA1 LEU 286 HG -0.94 -0.06 -0.06 -0.04 1.64 0.55 2pmeA1 LEU 286 HD13 -0.72 0.01 -0.05 -0.04 0.93 0.14 2pmeA1 LEU 286 HD23 -0.57 -0.00 -0.14 -0.04 0.89 0.15 2pmeA1 ILE 287 H -0.45 0.24 -0.49 -0.55 8.25 7.00 2pmeA1 ILE 287 HA -0.27 0.04 0.35 -0.75 4.18 3.55 2pmeA1 ILE 287 HB -0.46 0.02 0.05 -0.04 1.89 1.45 2pmeA1 ILE 287 HG12 -0.92 0.03 0.06 -0.04 1.49 0.61 2pmeA1 ILE 287 HG13 -1.23 -0.01 -0.00 -0.04 1.21 -0.08 2pmeA1 ILE 287 HG23 -0.25 -0.00 -0.14 -0.04 0.93 0.50 2pmeA1 ILE 287 HD13 -0.31 -0.01 -0.10 -0.04 0.88 0.42 2pmeA1 ARG 288 H -0.17 0.12 -0.28 -0.55 8.46 7.59 2pmeA1 ARG 288 HA -0.10 0.22 0.87 -0.75 4.34 4.58 2pmeA1 ARG 288 HB2 -0.06 -0.15 0.08 -0.04 1.90 1.73 2pmeA1 ARG 288 HB3 -0.04 0.02 -0.03 -0.04 1.80 1.71 2pmeA1 ARG 288 HG2 -0.09 0.09 -0.10 -0.04 1.67 1.54 2pmeA1 ARG 288 HG3 -0.13 -0.04 -0.24 -0.04 1.67 1.22 2pmeA1 ARG 288 HD2 -0.08 -0.07 -0.05 -0.04 3.22 2.98 2pmeA1 ARG 288 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.03 2pmeA1 VAL 289 H -0.02 0.26 0.01 -0.55 8.24 7.94 2pmeA1 VAL 289 HA 0.14 0.12 1.00 -0.75 4.13 4.64 2pmeA1 VAL 289 HB 0.23 0.07 0.09 -0.04 2.12 2.47 2pmeA1 VAL 289 HG13 0.18 -0.04 -0.28 -0.04 0.97 0.78 2pmeA1 VAL 289 HG23 0.15 0.00 -0.18 -0.04 0.95 0.88 2pmeA1 ARG 290 H 0.21 0.57 0.35 -0.55 8.46 9.04 2pmeA1 ARG 290 HA 0.34 0.40 0.92 -0.75 4.34 5.24 2pmeA1 ARG 290 HB2 0.25 0.01 0.06 -0.04 1.90 2.19 2pmeA1 ARG 290 HB3 0.50 -0.06 0.02 -0.04 1.80 2.22 2pmeA1 ARG 290 HG2 0.25 -0.12 0.21 -0.04 1.67 1.98 2pmeA1 ARG 290 HG3 0.18 -0.10 -0.03 -0.04 1.67 1.68 2pmeA1 ARG 290 HD2 0.16 0.17 0.08 -0.04 3.22 3.59 2pmeA1 ARG 290 HD3 0.30 -0.07 -0.00 -0.04 3.22 3.41 2pmeA1 GLU 291 H 0.20 0.23 0.16 -0.55 8.60 8.65 2pmeA1 GLU 291 HA -0.34 0.28 0.97 -0.75 4.29 4.44 2pmeA1 GLU 291 HB2 0.12 0.01 -0.04 -0.04 2.09 2.14 2pmeA1 GLU 291 HB3 0.08 -0.06 0.17 -0.04 1.99 2.13 2pmeA1 GLU 291 HG2 -0.14 -0.03 -0.22 -0.04 2.34 1.92 2pmeA1 GLU 291 HG3 -0.57 0.07 -0.01 -0.04 2.34 1.78 2pmeA1 PHE 292 H -0.88 0.62 0.27 -0.55 8.34 7.80 2pmeA1 PHE 292 HA -0.05 0.11 0.89 -0.75 4.62 4.82 2pmeA1 PHE 292 HB2 -0.07 -0.05 0.01 -0.04 3.15 3.00 2pmeA1 PHE 292 HB3 -0.02 0.05 -0.18 -0.04 3.06 2.87 2pmeA1 PHE 292 HD2 -0.04 -0.05 -0.43 -0.04 7.28 6.73 2pmeA1 PHE 292 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.24 2pmeA1 PHE 292 HZ 0.07 0.11 -0.20 -0.04 7.32 7.25 2pmeA1 THR 293 H 0.02 0.10 0.19 -0.55 8.28 8.05 2pmeA1 THR 293 HA -0.14 0.22 0.86 -0.75 4.39 4.58 2pmeA1 THR 293 HB -0.14 -0.07 0.09 -0.04 4.32 4.17 2pmeA1 THR 293 HG23 -0.16 0.01 -0.12 -0.04 1.22 0.91 2pmeA1 MET 294 H -0.12 0.93 0.49 -0.55 8.47 9.23 2pmeA1 MET 294 HA -0.07 0.22 1.15 -0.75 4.52 5.06 2pmeA1 MET 294 HB2 -0.02 0.02 0.03 -0.04 2.15 2.14 2pmeA1 MET 294 HB3 -0.01 -0.05 -0.04 -0.04 2.03 1.89 2pmeA1 MET 294 HG2 0.30 -0.03 -0.48 -0.04 2.63 2.38 2pmeA1 MET 294 HG3 0.36 0.02 -0.15 -0.04 2.56 2.74 2pmeA1 MET 294 HE3 0.11 -0.01 -0.08 -0.04 2.10 2.09 2pmeA1 ALA 295 H -0.18 0.58 0.35 -0.55 8.40 8.60 2pmeA1 ALA 295 HA -0.44 0.27 1.09 -0.75 4.34 4.50 2pmeA1 ALA 295 HB3 -1.61 -0.00 0.09 -0.04 1.41 -0.15 2pmeA1 GLU 296 H -0.11 0.56 0.28 -0.55 8.60 8.79 2pmeA1 GLU 296 HA 0.06 0.22 0.98 -0.75 4.29 4.79 2pmeA1 GLU 296 HB2 -0.05 0.04 0.02 -0.04 2.09 2.07 2pmeA1 GLU 296 HB3 -0.05 0.05 -0.14 -0.04 1.99 1.81 2pmeA1 GLU 296 HG2 -0.02 -0.00 -0.16 -0.04 2.34 2.11 2pmeA1 GLU 296 HG3 -0.04 -0.26 -0.07 -0.04 2.34 1.93 2pmeA1 ILE 297 H 0.03 0.38 0.20 -0.55 8.25 8.31 2pmeA1 ILE 297 HA 0.06 0.24 0.89 -0.75 4.18 4.62 2pmeA1 ILE 297 HB 0.01 0.05 0.15 -0.04 1.89 2.06 2pmeA1 ILE 297 HG12 0.20 0.01 -0.08 -0.04 1.49 1.57 2pmeA1 ILE 297 HG13 0.43 -0.02 -0.48 -0.04 1.21 1.09 2pmeA1 ILE 297 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.63 2pmeA1 ILE 297 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.52 2pmeA1 GLU 298 H -0.06 0.89 0.29 -0.55 8.60 9.17 2pmeA1 GLU 298 HA -0.33 0.18 0.94 -0.75 4.29 4.32 2pmeA1 GLU 298 HB2 -0.10 0.00 0.17 -0.04 2.09 2.12 2pmeA1 GLU 298 HB3 -0.61 0.03 -0.03 -0.04 1.99 1.33 2pmeA1 GLU 298 HG2 -0.20 -0.06 -0.34 -0.04 2.34 1.70 2pmeA1 GLU 298 HG3 -0.41 -0.01 -0.11 -0.04 2.34 1.78 2pmeA1 HIS 299 H -0.30 0.60 0.17 -0.55 8.41 8.33 2pmeA1 HIS 299 HA -0.20 0.20 0.97 -0.75 4.63 4.85 2pmeA1 HIS 299 HB2 -0.17 -0.02 0.02 -0.04 3.26 3.04 2pmeA1 HIS 299 HB3 -0.25 -0.05 0.23 -0.04 3.20 3.08 2pmeA1 HIS 299 HD2 0.11 -0.10 -0.47 -0.04 6.97 6.46 2pmeA1 HIS 299 HE1 0.24 0.03 -0.11 -0.04 7.75 7.86 2pmeA1 PHE 300 H -0.38 0.74 0.43 -0.55 8.34 8.57 2pmeA1 PHE 300 HA 0.01 0.31 0.89 -0.75 4.62 5.08 2pmeA1 PHE 300 HB2 -0.48 0.03 0.21 -0.04 3.15 2.87 2pmeA1 PHE 300 HB3 0.10 0.02 0.04 -0.04 3.06 3.19 2pmeA1 PHE 300 HD2 -0.45 0.14 -0.04 -0.04 7.28 6.89 2pmeA1 PHE 300 HE2 0.25 -0.05 -0.08 -0.04 7.38 7.46 2pmeA1 PHE 300 HZ 0.32 -0.07 -0.17 -0.04 7.32 7.36 2pmeA1 VAL 301 H 0.22 0.70 0.30 -0.55 8.24 8.90 2pmeA1 VAL 301 HA 0.16 0.19 0.94 -0.75 4.13 4.67 2pmeA1 VAL 301 HB 0.15 0.05 -0.19 -0.04 2.12 2.08 2pmeA1 VAL 301 HG13 0.31 -0.01 -0.19 -0.04 0.97 1.04 2pmeA1 VAL 301 HG23 0.16 -0.02 -0.17 -0.04 0.95 0.89 2pmeA1 ASP 302 H 0.13 0.19 0.05 -0.55 8.40 8.22 2pmeA1 ASP 302 HA 0.13 0.20 0.68 -0.75 4.63 4.89 2pmeA1 ASP 302 HB2 0.12 0.10 0.07 -0.04 2.71 2.96 2pmeA1 ASP 302 HB3 0.09 -0.04 0.14 -0.04 2.70 2.85 2pmeA1 PRO 303 HA 0.07 0.04 0.30 -0.51 4.44 4.35 2pmeA1 PRO 303 HB2 0.05 0.02 0.00 -0.04 2.28 2.31 2pmeA1 PRO 303 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 2pmeA1 PRO 303 HG2 0.08 0.12 0.13 -0.04 2.03 2.32 2pmeA1 PRO 303 HG3 0.10 0.03 0.16 -0.04 2.03 2.29 2pmeA1 PRO 303 HD2 0.10 0.05 0.19 -0.04 3.68 3.98 2pmeA1 PRO 303 HD3 0.13 0.29 0.42 -0.04 3.65 4.45 2pmeA1 SER 304 H 0.06 0.07 -0.36 -0.55 8.46 7.68 2pmeA1 SER 304 HA 0.02 0.10 0.43 -0.75 4.49 4.29 2pmeA1 SER 304 HB2 0.04 -0.02 -0.01 -0.04 3.95 3.91 2pmeA1 SER 304 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 2pmeA1 GLU 305 H 0.06 0.24 -0.37 -0.55 8.60 7.98 2pmeA1 GLU 305 HA 0.02 0.17 0.85 -0.75 4.29 4.58 2pmeA1 GLU 305 HB2 0.04 -0.03 -0.07 -0.04 2.09 1.99 2pmeA1 GLU 305 HB3 0.05 -0.02 0.22 -0.04 1.99 2.20 2pmeA1 GLU 305 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 2pmeA1 GLU 305 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2pmeA1 LYS 306 H 0.03 0.27 -0.21 -0.55 8.42 7.95 2pmeA1 LYS 306 HA 0.06 0.16 0.77 -0.75 4.32 4.56 2pmeA1 LYS 306 HB2 0.05 0.13 -0.07 -0.04 1.87 1.94 2pmeA1 LYS 306 HB3 0.03 0.02 0.17 -0.04 1.79 1.96 2pmeA1 LYS 306 HG2 0.04 -0.21 -0.05 -0.04 1.46 1.20 2pmeA1 LYS 306 HG3 0.08 0.03 -0.11 -0.04 1.46 1.42 2pmeA1 LYS 306 HD2 0.07 0.07 -0.09 -0.04 1.69 1.70 2pmeA1 LYS 306 HD3 0.04 0.02 -0.02 -0.04 1.68 1.67 2pmeA1 LYS 306 HE2 0.05 -0.17 -0.09 -0.04 2.99 2.75 2pmeA1 LYS 306 HE3 0.08 0.05 -0.15 -0.04 2.99 2.93 2pmeA1 ASP 307 H 0.02 0.42 -0.17 -0.55 8.40 8.12 2pmeA1 ASP 307 HA -0.03 -0.11 0.68 -0.75 4.63 4.42 2pmeA1 ASP 307 HB2 -0.03 0.09 -0.19 -0.04 2.71 2.54 2pmeA1 ASP 307 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.65 2pmeA1 HIS 308 H 0.04 -0.03 -0.04 -0.55 8.41 7.84 2pmeA1 HIS 308 HA -0.08 0.26 0.55 -0.75 4.63 4.61 2pmeA1 HIS 308 HB2 -0.11 -0.08 -0.03 -0.04 3.26 3.00 2pmeA1 HIS 308 HB3 -0.14 -0.06 -0.02 -0.04 3.20 2.94 2pmeA1 HIS 308 HD2 -0.26 0.00 -0.03 -0.04 6.97 6.63 2pmeA1 HIS 308 HE1 -0.67 0.11 -0.05 -0.04 7.75 7.11 2pmeA1 PRO 309 HA -0.01 0.09 0.39 -0.51 4.44 4.40 2pmeA1 PRO 309 HB2 -0.09 0.06 -0.01 -0.04 2.28 2.20 2pmeA1 PRO 309 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2pmeA1 PRO 309 HG2 -0.16 0.09 0.11 -0.04 2.03 2.03 2pmeA1 PRO 309 HG3 -0.10 0.10 0.13 -0.04 2.03 2.12 2pmeA1 PRO 309 HD2 -0.70 0.10 0.21 -0.04 3.68 3.25 2pmeA1 PRO 309 HD3 -0.31 0.25 0.38 -0.04 3.65 3.93 2pmeA1 LYS 310 H 0.17 0.11 -0.32 -0.55 8.42 7.83 2pmeA1 LYS 310 HA 0.00 0.22 0.70 -0.75 4.32 4.48 2pmeA1 LYS 310 HB2 -0.41 0.00 -0.02 -0.04 1.87 1.40 2pmeA1 LYS 310 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 2pmeA1 LYS 310 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 2pmeA1 LYS 310 HG3 -0.07 -0.07 -0.08 -0.04 1.46 1.20 2pmeA1 LYS 310 HD2 0.00 0.07 -0.01 -0.04 1.69 1.71 2pmeA1 LYS 310 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 2pmeA1 LYS 310 HE2 0.08 -0.07 -0.01 -0.04 2.99 2.95 2pmeA1 LYS 310 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2pmeA1 PHE 311 H 0.16 0.39 -0.41 -0.55 8.34 7.93 2pmeA1 PHE 311 HA 0.14 0.08 0.33 -0.75 4.62 4.41 2pmeA1 PHE 311 HB2 -0.01 -0.00 0.06 -0.04 3.15 3.16 2pmeA1 PHE 311 HB3 -0.01 0.09 0.05 -0.04 3.06 3.15 2pmeA1 PHE 311 HD2 -0.00 0.06 -0.11 -0.04 7.28 7.19 2pmeA1 PHE 311 HE2 -0.07 -0.01 -0.16 -0.04 7.38 7.09 2pmeA1 PHE 311 HZ -0.10 0.10 -0.24 -0.04 7.32 7.03 2pmeA1 GLN 312 H 0.09 0.24 -0.26 -0.55 8.47 8.00 2pmeA1 GLN 312 HA -0.07 -0.00 0.34 -0.75 4.36 3.88 2pmeA1 GLN 312 HB2 0.01 0.09 0.00 -0.04 2.15 2.21 2pmeA1 GLN 312 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2pmeA1 GLN 312 HG2 0.06 -0.02 0.02 -0.04 2.40 2.43 2pmeA1 GLN 312 HG3 0.09 -0.03 0.03 -0.04 2.39 2.44 2pmeA1 GLN 312 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 2pmeA1 GLN 312 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.66 2pmeA1 ASN 313 H -0.03 0.37 -0.61 -0.55 8.53 7.72 2pmeA1 ASN 313 HA -0.05 0.09 0.47 -0.75 4.76 4.52 2pmeA1 ASN 313 HB2 0.04 0.15 0.04 -0.04 2.88 3.08 2pmeA1 ASN 313 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 2pmeA1 ASN 313 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2pmeA1 ASN 313 HD22 0.04 0.05 0.04 -0.04 7.74 7.82 2pmeA1 VAL 314 H -0.28 0.45 -0.25 -0.55 8.24 7.61 2pmeA1 VAL 314 HA -0.17 0.24 0.93 -0.75 4.13 4.38 2pmeA1 VAL 314 HB -0.41 0.01 -0.00 -0.04 2.12 1.68 2pmeA1 VAL 314 HG13 -0.21 -0.02 0.02 -0.04 0.97 0.72 2pmeA1 VAL 314 HG23 -0.21 0.05 -0.20 -0.04 0.95 0.54 2pmeA1 ALA 315 H -0.46 0.24 0.04 -0.55 8.40 7.68 2pmeA1 ALA 315 HA -0.53 0.00 0.22 -0.75 4.34 3.28 2pmeA1 ALA 315 HB3 -0.29 0.02 0.05 -0.04 1.41 1.14 2pmeA1 ASP 316 H -0.18 0.17 -0.55 -0.55 8.40 7.29 2pmeA1 ASP 316 HA -0.16 0.05 0.47 -0.75 4.63 4.23 2pmeA1 ASP 316 HB2 -0.08 0.00 0.00 -0.04 2.71 2.60 2pmeA1 ASP 316 HB3 -0.07 0.08 -0.06 -0.04 2.70 2.60 2pmeA1 LEU 317 H -0.21 0.46 -0.22 -0.55 8.37 7.86 2pmeA1 LEU 317 HA -0.09 0.07 0.45 -0.75 4.35 4.03 2pmeA1 LEU 317 HB2 -0.22 0.05 0.14 -0.04 1.64 1.57 2pmeA1 LEU 317 HB3 -0.28 0.02 -0.06 -0.04 1.64 1.28 2pmeA1 LEU 317 HG -0.08 -0.00 0.08 -0.04 1.64 1.59 2pmeA1 LEU 317 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 2pmeA1 LEU 317 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 2pmeA1 HIS 318 H -0.00 0.21 0.19 -0.55 8.41 8.26 2pmeA1 HIS 318 HA -0.15 0.18 0.86 -0.75 4.63 4.77 2pmeA1 HIS 318 HB2 -0.07 0.02 0.15 -0.04 3.26 3.32 2pmeA1 HIS 318 HB3 -0.12 -0.03 -0.09 -0.04 3.20 2.92 2pmeA1 HIS 318 HD2 -0.08 -0.07 -0.16 -0.04 6.97 6.62 2pmeA1 HIS 318 HE1 -0.03 0.01 0.00 -0.04 7.75 7.69 2pmeA1 LEU 319 H -0.14 0.58 0.24 -0.55 8.37 8.50 2pmeA1 LEU 319 HA -0.05 0.18 0.79 -0.75 4.35 4.52 2pmeA1 LEU 319 HB2 0.11 0.05 -0.07 -0.04 1.64 1.68 2pmeA1 LEU 319 HB3 -0.63 0.09 -0.12 -0.04 1.64 0.95 2pmeA1 LEU 319 HG -0.26 0.02 -0.09 -0.04 1.64 1.27 2pmeA1 LEU 319 HD13 -0.32 -0.01 -0.21 -0.04 0.93 0.35 2pmeA1 LEU 319 HD23 -0.45 -0.01 -0.21 -0.04 0.89 0.18 2pmeA1 TYR 320 H 0.38 0.31 0.17 -0.55 8.29 8.61 2pmeA1 TYR 320 HA 0.10 0.02 0.29 -0.75 4.56 4.23 2pmeA1 TYR 320 HB2 0.13 0.19 0.27 -0.04 3.06 3.62 2pmeA1 TYR 320 HB3 0.07 -0.07 -0.13 -0.04 2.98 2.81 2pmeA1 TYR 320 HD2 0.11 0.05 -0.07 -0.04 7.15 7.20 2pmeA1 TYR 320 HE2 0.09 0.03 -0.04 -0.04 6.85 6.88 2pmeA1 LEU 321 H 0.17 0.66 0.28 -0.55 8.37 8.93 2pmeA1 LEU 321 HA 0.42 0.20 1.00 -0.75 4.35 5.21 2pmeA1 LEU 321 HB2 0.15 0.07 0.19 -0.04 1.64 2.01 2pmeA1 LEU 321 HB3 0.35 -0.06 0.01 -0.04 1.64 1.90 2pmeA1 LEU 321 HG -0.00 0.17 -0.12 -0.04 1.64 1.64 2pmeA1 LEU 321 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 2pmeA1 LEU 321 HD23 -0.23 0.01 -0.11 -0.04 0.89 0.51 2pmeA1 TYR 322 H 0.51 0.85 0.21 -0.55 8.29 9.31 2pmeA1 TYR 322 HA 0.07 0.16 0.89 -0.75 4.56 4.93 2pmeA1 TYR 322 HB2 -0.03 -0.06 -0.18 -0.04 3.06 2.74 2pmeA1 TYR 322 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.96 2pmeA1 TYR 322 HD2 -0.07 -0.03 -0.13 -0.04 7.15 6.87 2pmeA1 TYR 322 HE2 -0.07 0.12 -0.18 -0.04 6.85 6.68 2pmeA1 SER 323 H 0.07 0.17 -0.02 -0.55 8.46 8.13 2pmeA1 SER 323 HA -0.37 0.12 0.43 -0.75 4.49 3.91 2pmeA1 SER 323 HB2 -0.03 -0.04 0.21 -0.04 3.95 4.06 2pmeA1 SER 323 HB3 0.22 0.11 0.11 -0.04 3.93 4.33 2pmeA1 ALA 324 H -0.27 0.17 0.23 -0.55 8.40 7.99 2pmeA1 ALA 324 HA -0.24 0.21 0.52 -0.75 4.34 4.08 2pmeA1 ALA 324 HB3 -0.17 0.06 0.05 -0.04 1.41 1.32 2pmeA1 LYS 325 H -0.10 0.08 -0.04 -0.55 8.42 7.81 2pmeA1 LYS 325 HA -0.07 0.13 0.45 -0.75 4.32 4.08 2pmeA1 LYS 325 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.83 2pmeA1 LYS 325 HB3 -0.03 0.06 -0.00 -0.04 1.79 1.78 2pmeA1 LYS 325 HG2 -0.04 0.04 0.02 -0.04 1.46 1.45 2pmeA1 LYS 325 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.39 2pmeA1 LYS 325 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2pmeA1 LYS 325 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2pmeA1 LYS 325 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 2pmeA1 LYS 325 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2pmeA1 ALA 326 H -0.12 0.03 -0.30 -0.55 8.40 7.47 2pmeA1 ALA 326 HA -0.05 0.05 0.45 -0.75 4.34 4.03 2pmeA1 ALA 326 HB3 -0.11 0.07 -0.04 -0.04 1.41 1.29 2pmeA1 GLN 327 H -0.32 0.31 -0.36 -0.55 8.47 7.56 2pmeA1 GLN 327 HA -0.21 0.10 0.40 -0.75 4.36 3.89 2pmeA1 GLN 327 HB2 -0.22 0.11 0.15 -0.04 2.15 2.14 2pmeA1 GLN 327 HB3 -0.15 -0.03 0.02 -0.04 2.02 1.82 2pmeA1 GLN 327 HG2 -0.95 -0.06 -0.05 -0.04 2.40 1.30 2pmeA1 GLN 327 HG3 -0.81 0.34 0.01 -0.04 2.39 1.88 2pmeA1 GLN 327 HE21 -0.18 0.13 -0.05 -0.04 6.97 6.83 2pmeA1 GLN 327 HE22 -0.40 0.10 -0.33 -0.04 7.69 7.03 2pmeA1 VAL 328 H -0.11 0.39 -0.17 -0.55 8.24 7.80 2pmeA1 VAL 328 HA -0.04 0.08 0.51 -0.75 4.13 3.92 2pmeA1 VAL 328 HB -0.06 0.02 0.18 -0.04 2.12 2.22 2pmeA1 VAL 328 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2pmeA1 VAL 328 HG23 -0.06 0.03 0.03 -0.04 0.95 0.90 2pmeA1 SER 329 H -0.05 0.43 -0.18 -0.55 8.46 8.12 2pmeA1 SER 329 HA -0.01 0.05 0.44 -0.75 4.49 4.22 2pmeA1 SER 329 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 2pmeA1 SER 329 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 2pmeA1 GLY 330 H -0.02 0.21 -0.70 -0.55 8.43 7.37 2pmeA1 GLY 330 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 2pmeA1 GLY 330 HA3 0.02 0.00 0.48 -0.51 4.01 4.00 2pmeA1 GLN 331 H 0.01 0.44 -0.06 -0.55 8.47 8.31 2pmeA1 GLN 331 HA 0.06 0.09 0.65 -0.75 4.36 4.40 2pmeA1 GLN 331 HB2 0.02 -0.07 0.08 -0.04 2.15 2.14 2pmeA1 GLN 331 HB3 0.06 -0.01 0.06 -0.04 2.02 2.10 2pmeA1 GLN 331 HG2 0.03 0.02 -0.04 -0.04 2.40 2.37 2pmeA1 GLN 331 HG3 0.02 0.02 -0.12 -0.04 2.39 2.26 2pmeA1 GLN 331 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 2pmeA1 GLN 331 HE22 0.02 0.04 -0.03 -0.04 7.69 7.67 2pmeA1 SER 332 H 0.09 0.05 0.09 -0.55 8.46 8.14 2pmeA1 SER 332 HA 0.15 0.15 0.52 -0.75 4.49 4.56 2pmeA1 SER 332 HB2 0.08 0.03 0.06 -0.04 3.95 4.08 2pmeA1 SER 332 HB3 0.05 -0.08 0.15 -0.04 3.93 4.00 2pmeA1 ALA 333 H -0.05 0.08 0.08 -0.55 8.40 7.96 2pmeA1 ALA 333 HA 0.28 0.09 0.40 -0.75 4.34 4.35 2pmeA1 ALA 333 HB3 -0.11 -0.01 -0.05 -0.04 1.41 1.20 2pmeA1 ARG 334 H 0.25 0.33 0.08 -0.55 8.46 8.56 2pmeA1 ARG 334 HA 0.14 0.12 0.92 -0.75 4.34 4.76 2pmeA1 ARG 334 HB2 0.11 0.07 -0.14 -0.04 1.90 1.90 2pmeA1 ARG 334 HB3 0.13 0.05 0.19 -0.04 1.80 2.13 2pmeA1 ARG 334 HG2 0.05 0.04 -0.25 -0.04 1.67 1.46 2pmeA1 ARG 334 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 2pmeA1 ARG 334 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 2pmeA1 ARG 334 HD3 0.08 -0.05 0.01 -0.04 3.22 3.22 2pmeA1 LYS 335 H -0.07 0.16 0.08 -0.55 8.42 8.03 2pmeA1 LYS 335 HA -0.30 0.08 0.32 -0.75 4.32 3.68 2pmeA1 LYS 335 HB2 -1.51 0.03 -0.03 -0.04 1.87 0.31 2pmeA1 LYS 335 HB3 -0.36 0.01 0.04 -0.04 1.79 1.45 2pmeA1 LYS 335 HG2 -0.12 -0.00 -0.45 -0.04 1.46 0.85 2pmeA1 LYS 335 HG3 -0.27 -0.07 -0.27 -0.04 1.46 0.81 2pmeA1 LYS 335 HD2 -0.21 0.01 -0.09 -0.04 1.69 1.36 2pmeA1 LYS 335 HD3 -0.16 -0.01 -0.13 -0.04 1.68 1.34 2pmeA1 LYS 335 HE2 -0.14 0.06 -0.21 -0.04 2.99 2.66 2pmeA1 LYS 335 HE3 -0.53 0.01 -0.09 -0.04 2.99 2.33 2pmeA1 MET 336 H -0.10 0.27 0.16 -0.55 8.47 8.26 2pmeA1 MET 336 HA 0.00 0.05 0.76 -0.75 4.52 4.58 2pmeA1 MET 336 HB2 -0.00 0.15 -0.50 -0.04 2.15 1.76 2pmeA1 MET 336 HB3 -0.04 0.01 -0.03 -0.04 2.03 1.93 2pmeA1 MET 336 HG2 -0.04 0.03 -0.13 -0.04 2.63 2.45 2pmeA1 MET 336 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.53 2pmeA1 MET 336 HE3 0.00 -0.02 -0.17 -0.04 2.10 1.88 2pmeA1 ARG 337 H -0.03 0.12 0.16 -0.55 8.46 8.15 2pmeA1 ARG 337 HA -0.46 0.33 0.70 -0.75 4.34 4.15 2pmeA1 ARG 337 HB2 -0.22 0.03 0.13 -0.04 1.90 1.80 2pmeA1 ARG 337 HB3 -0.14 -0.19 0.13 -0.04 1.80 1.57 2pmeA1 ARG 337 HG2 -0.30 0.09 0.07 -0.04 1.67 1.49 2pmeA1 ARG 337 HG3 -0.79 0.17 -0.09 -0.04 1.67 0.91 2pmeA1 ARG 337 HD2 -0.14 0.06 0.02 -0.04 3.22 3.12 2pmeA1 ARG 337 HD3 -0.08 -0.01 0.02 -0.04 3.22 3.11 2pmeA1 LEU 338 H -0.27 0.77 0.30 -0.55 8.37 8.62 2pmeA1 LEU 338 HA -0.15 0.02 0.25 -0.75 4.35 3.72 2pmeA1 LEU 338 HB2 -0.24 0.10 0.10 -0.04 1.64 1.56 2pmeA1 LEU 338 HB3 -0.24 0.02 0.11 -0.04 1.64 1.49 2pmeA1 LEU 338 HG 0.08 -0.10 -0.22 -0.04 1.64 1.36 2pmeA1 LEU 338 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.62 2pmeA1 LEU 338 HD23 -0.27 0.03 -0.21 -0.04 0.89 0.40 2pmeA1 GLY 339 H -0.12 0.70 0.11 -0.55 8.43 8.57 2pmeA1 GLY 339 HA2 0.22 0.01 0.44 -0.51 4.01 4.17 2pmeA1 GLY 339 HA3 0.02 0.08 0.30 -0.51 4.01 3.89 2pmeA1 ASP 340 H -0.05 0.15 -0.26 -0.55 8.40 7.68 2pmeA1 ASP 340 HA -0.01 0.03 0.40 -0.75 4.63 4.30 2pmeA1 ASP 340 HB2 -0.04 0.16 0.12 -0.04 2.71 2.90 2pmeA1 ASP 340 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 2pmeA1 ALA 341 H -0.05 0.55 -0.22 -0.55 8.40 8.12 2pmeA1 ALA 341 HA -0.03 -0.01 0.36 -0.75 4.34 3.90 2pmeA1 ALA 341 HB3 -0.12 0.06 -0.01 -0.04 1.41 1.30 2pmeA1 VAL 342 H -0.01 0.50 -0.16 -0.55 8.24 8.01 2pmeA1 VAL 342 HA -0.07 0.17 0.49 -0.75 4.13 3.96 2pmeA1 VAL 342 HB -0.07 0.08 0.04 -0.04 2.12 2.13 2pmeA1 VAL 342 HG13 -0.21 0.00 -0.16 -0.04 0.97 0.57 2pmeA1 VAL 342 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.73 2pmeA1 GLU 343 H -0.01 0.47 -0.10 -0.55 8.60 8.41 2pmeA1 GLU 343 HA -0.02 0.00 0.47 -0.75 4.29 3.99 2pmeA1 GLU 343 HB2 -0.01 0.17 0.28 -0.04 2.09 2.49 2pmeA1 GLU 343 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 2pmeA1 GLU 343 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2pmeA1 GLU 343 HG3 0.01 0.29 -0.05 -0.04 2.34 2.55 2pmeA1 GLN 344 H -0.01 0.68 -0.06 -0.55 8.47 8.53 2pmeA1 GLN 344 HA 0.00 0.06 0.28 -0.75 4.36 3.95 2pmeA1 GLN 344 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 2pmeA1 GLN 344 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 2pmeA1 GLN 344 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 2pmeA1 GLN 344 HG3 -0.00 0.21 0.10 -0.04 2.39 2.66 2pmeA1 GLN 344 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2pmeA1 GLN 344 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2pmeA1 GLY 345 H -0.01 0.23 -0.57 -0.55 8.43 7.54 2pmeA1 GLY 345 HA2 0.00 0.15 0.19 -0.51 4.01 3.85 2pmeA1 GLY 345 HA3 0.01 0.08 0.41 -0.51 4.01 4.01 2pmeA1 VAL 346 H 0.03 0.22 -0.17 -0.55 8.24 7.77 2pmeA1 VAL 346 HA 0.13 0.05 0.49 -0.75 4.13 4.05 2pmeA1 VAL 346 HB 0.07 0.03 0.04 -0.04 2.12 2.22 2pmeA1 VAL 346 HG13 -0.00 0.04 -0.11 -0.04 0.97 0.85 2pmeA1 VAL 346 HG23 0.26 -0.02 0.04 -0.04 0.95 1.19 2pmeA1 ILE 347 H -0.02 0.35 -0.30 -0.55 8.25 7.74 2pmeA1 ILE 347 HA 0.05 0.13 0.75 -0.75 4.18 4.35 2pmeA1 ILE 347 HB -0.16 -0.01 -0.20 -0.04 1.89 1.48 2pmeA1 ILE 347 HG12 -0.99 0.07 -0.15 -0.04 1.49 0.38 2pmeA1 ILE 347 HG13 -0.36 -0.05 -0.41 -0.04 1.21 0.35 2pmeA1 ILE 347 HG23 -0.23 -0.02 -0.20 -0.04 0.93 0.44 2pmeA1 ILE 347 HD13 -0.51 -0.00 -0.13 -0.04 0.88 0.20 2pmeA1 ASN 348 H 0.10 0.11 0.01 -0.55 8.53 8.20 2pmeA1 ASN 348 HA 0.02 0.16 0.22 -0.75 4.76 4.41 2pmeA1 ASN 348 HB2 0.08 0.05 0.10 -0.04 2.88 3.06 2pmeA1 ASN 348 HB3 0.06 -0.12 0.11 -0.04 2.79 2.79 2pmeA1 ASN 348 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2pmeA1 ASN 348 HD22 0.02 0.07 0.09 -0.04 7.74 7.87 2pmeA1 ASN 349 H -0.04 0.04 -0.05 -0.55 8.53 7.93 2pmeA1 ASN 349 HA -0.10 0.35 0.88 -0.75 4.76 5.13 2pmeA1 ASN 349 HB2 -0.04 0.00 0.17 -0.04 2.88 2.96 2pmeA1 ASN 349 HB3 -0.02 0.20 -0.11 -0.04 2.79 2.82 2pmeA1 ASN 349 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 2pmeA1 ASN 349 HD22 0.02 0.11 -0.12 -0.04 7.74 7.71 2pmeA1 THR 350 H -0.19 0.31 0.20 -0.55 8.28 8.05 2pmeA1 THR 350 HA -0.68 0.15 0.44 -0.75 4.39 3.54 2pmeA1 THR 350 HB -0.90 0.02 0.09 -0.04 4.32 3.49 2pmeA1 THR 350 HG23 -0.58 0.06 0.04 -0.04 1.22 0.69 2pmeA1 VAL 351 H -0.03 0.19 -0.13 -0.55 8.24 7.72 2pmeA1 VAL 351 HA 0.10 0.09 0.41 -0.75 4.13 3.98 2pmeA1 VAL 351 HB 0.08 -0.01 -0.06 -0.04 2.12 2.09 2pmeA1 VAL 351 HG13 0.17 0.04 -0.19 -0.04 0.97 0.96 2pmeA1 VAL 351 HG23 0.09 0.03 -0.21 -0.04 0.95 0.82 2pmeA1 LEU 352 H 0.03 0.07 -0.30 -0.55 8.37 7.63 2pmeA1 LEU 352 HA 0.13 0.10 0.38 -0.75 4.35 4.20 2pmeA1 LEU 352 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 2pmeA1 LEU 352 HB3 -0.04 0.08 -0.03 -0.04 1.64 1.60 2pmeA1 LEU 352 HG 0.08 0.01 -0.04 -0.04 1.64 1.64 2pmeA1 LEU 352 HD13 0.15 0.02 -0.03 -0.04 0.93 1.03 2pmeA1 LEU 352 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2pmeA1 GLY 353 H -0.05 0.40 -0.22 -0.55 8.43 8.01 2pmeA1 GLY 353 HA2 -0.12 0.02 0.26 -0.51 4.01 3.66 2pmeA1 GLY 353 HA3 0.08 0.08 0.22 -0.51 4.01 3.88 2pmeA1 TYR 354 H 0.20 0.63 -0.28 -0.55 8.29 8.29 2pmeA1 TYR 354 HA -0.05 0.01 0.34 -0.75 4.56 4.10 2pmeA1 TYR 354 HB2 -0.10 -0.04 0.07 -0.04 3.06 2.95 2pmeA1 TYR 354 HB3 -0.49 0.11 0.13 -0.04 2.98 2.70 2pmeA1 TYR 354 HD2 -0.93 -0.02 -0.15 -0.04 7.15 6.02 2pmeA1 TYR 354 HE2 -0.39 0.11 -0.12 -0.04 6.85 6.41 2pmeA1 PHE 355 H 0.08 0.40 -0.14 -0.55 8.34 8.12 2pmeA1 PHE 355 HA -0.12 0.05 0.35 -0.75 4.62 4.15 2pmeA1 PHE 355 HB2 -0.00 0.08 0.07 -0.04 3.15 3.26 2pmeA1 PHE 355 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.99 2pmeA1 PHE 355 HD2 0.06 0.09 -0.00 -0.04 7.28 7.39 2pmeA1 PHE 355 HE2 -0.20 -0.00 -0.07 -0.04 7.38 7.06 2pmeA1 PHE 355 HZ 0.01 0.03 -0.07 -0.04 7.32 7.24 2pmeA1 ILE 356 H 0.02 0.46 -0.27 -0.55 8.25 7.92 2pmeA1 ILE 356 HA -0.01 0.00 0.37 -0.75 4.18 3.79 2pmeA1 ILE 356 HB -0.28 0.15 0.08 -0.04 1.89 1.80 2pmeA1 ILE 356 HG12 -0.09 -0.03 -0.05 -0.04 1.49 1.28 2pmeA1 ILE 356 HG13 -0.10 0.31 -0.02 -0.04 1.21 1.35 2pmeA1 ILE 356 HG23 -1.03 -0.01 -0.19 -0.04 0.93 -0.35 2pmeA1 ILE 356 HD13 -0.63 -0.03 -0.16 -0.04 0.88 0.02 2pmeA1 GLY 357 H -0.16 0.58 -0.17 -0.55 8.43 8.13 2pmeA1 GLY 357 HA2 -0.09 -0.00 0.41 -0.51 4.01 3.81 2pmeA1 GLY 357 HA3 -0.18 0.06 0.29 -0.51 4.01 3.66 2pmeA1 ARG 358 H -0.23 0.61 -0.07 -0.55 8.46 8.22 2pmeA1 ARG 358 HA -0.07 0.04 0.45 -0.75 4.34 4.01 2pmeA1 ARG 358 HB2 -0.09 -0.00 0.14 -0.04 1.90 1.91 2pmeA1 ARG 358 HB3 -0.03 0.00 -0.06 -0.04 1.80 1.67 2pmeA1 ARG 358 HG2 -0.89 -0.02 -0.04 -0.04 1.67 0.68 2pmeA1 ARG 358 HG3 -1.33 -0.07 -0.13 -0.04 1.67 0.09 2pmeA1 ARG 358 HD2 -0.43 -0.01 -0.04 -0.04 3.22 2.70 2pmeA1 ARG 358 HD3 -0.62 0.07 -0.02 -0.04 3.22 2.62 2pmeA1 ILE 359 H 0.30 0.87 -0.11 -0.55 8.25 8.76 2pmeA1 ILE 359 HA 0.81 0.00 0.41 -0.75 4.18 4.65 2pmeA1 ILE 359 HB 0.44 0.13 0.15 -0.04 1.89 2.57 2pmeA1 ILE 359 HG12 0.37 -0.06 -0.06 -0.04 1.49 1.70 2pmeA1 ILE 359 HG13 0.41 0.27 0.01 -0.04 1.21 1.86 2pmeA1 ILE 359 HG23 0.40 -0.03 -0.17 -0.04 0.93 1.09 2pmeA1 ILE 359 HD13 0.10 -0.05 -0.17 -0.04 0.88 0.72 2pmeA1 TYR 360 H 0.46 0.65 -0.10 -0.55 8.29 8.75 2pmeA1 TYR 360 HA 0.39 -0.03 0.33 -0.75 4.56 4.50 2pmeA1 TYR 360 HB2 0.44 -0.02 0.05 -0.04 3.06 3.49 2pmeA1 TYR 360 HB3 0.12 0.12 0.15 -0.04 2.98 3.33 2pmeA1 TYR 360 HD2 0.26 0.02 -0.10 -0.04 7.15 7.28 2pmeA1 TYR 360 HE2 0.15 0.00 0.02 -0.04 6.85 6.98 2pmeA1 LEU 361 H 0.28 0.56 -0.25 -0.55 8.37 8.42 2pmeA1 LEU 361 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 2pmeA1 LEU 361 HB2 0.25 0.14 0.18 -0.04 1.64 2.16 2pmeA1 LEU 361 HB3 0.16 -0.03 -0.01 -0.04 1.64 1.72 2pmeA1 LEU 361 HG 0.18 0.13 0.07 -0.04 1.64 1.98 2pmeA1 LEU 361 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2pmeA1 LEU 361 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 2pmeA1 TYR 362 H 0.26 0.57 -0.14 -0.55 8.29 8.43 2pmeA1 TYR 362 HA -0.61 0.03 0.38 -0.75 4.56 3.60 2pmeA1 TYR 362 HB2 -0.08 0.02 0.09 -0.04 3.06 3.04 2pmeA1 TYR 362 HB3 0.37 0.07 0.19 -0.04 2.98 3.57 2pmeA1 TYR 362 HD2 0.04 0.01 -0.09 -0.04 7.15 7.07 2pmeA1 TYR 362 HE2 0.20 -0.03 -0.21 -0.04 6.85 6.76 2pmeA1 LEU 363 H 0.18 0.68 -0.06 -0.55 8.37 8.62 2pmeA1 LEU 363 HA -0.19 -0.02 0.25 -0.75 4.35 3.64 2pmeA1 LEU 363 HB2 0.02 0.10 0.05 -0.04 1.64 1.78 2pmeA1 LEU 363 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.49 2pmeA1 LEU 363 HG 0.37 0.20 -0.00 -0.04 1.64 2.16 2pmeA1 LEU 363 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.83 2pmeA1 LEU 363 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.98 2pmeA1 THR 364 H -0.22 0.56 -0.16 -0.55 8.28 7.91 2pmeA1 THR 364 HA -0.12 0.25 0.51 -0.75 4.39 4.28 2pmeA1 THR 364 HB -0.14 -0.06 0.05 -0.04 4.32 4.13 2pmeA1 THR 364 HG23 -0.52 0.01 0.04 -0.04 1.22 0.71 2pmeA1 LYS 365 H -0.19 0.47 -0.25 -0.55 8.42 7.89 2pmeA1 LYS 365 HA -0.08 0.01 0.50 -0.75 4.32 3.99 2pmeA1 LYS 365 HB2 -0.13 0.02 0.13 -0.04 1.87 1.85 2pmeA1 LYS 365 HB3 -0.27 0.17 0.17 -0.04 1.79 1.83 2pmeA1 LYS 365 HG2 -0.09 -0.01 -0.14 -0.04 1.46 1.18 2pmeA1 LYS 365 HG3 -0.05 -0.06 0.05 -0.04 1.46 1.36 2pmeA1 LYS 365 HD2 -0.13 0.01 -0.04 -0.04 1.69 1.50 2pmeA1 LYS 365 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 2pmeA1 LYS 365 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 2pmeA1 LYS 365 HE3 -0.12 0.08 -0.05 -0.04 2.99 2.86 2pmeA1 VAL 366 H -0.29 0.33 -0.22 -0.55 8.24 7.51 2pmeA1 VAL 366 HA -0.17 0.05 0.39 -0.75 4.13 3.65 2pmeA1 VAL 366 HB -0.29 0.05 0.06 -0.04 2.12 1.89 2pmeA1 VAL 366 HG13 -0.18 -0.03 -0.08 -0.04 0.97 0.64 2pmeA1 VAL 366 HG23 -0.73 0.06 -0.04 -0.04 0.95 0.19 2pmeA1 GLY 367 H -0.10 0.20 -0.31 -0.55 8.43 7.67 2pmeA1 GLY 367 HA2 0.01 0.06 0.17 -0.51 4.01 3.73 2pmeA1 GLY 367 HA3 0.02 0.16 0.85 -0.51 4.01 4.53 2pmeA1 ILE 368 H -0.07 0.35 0.12 -0.55 8.25 8.10 2pmeA1 ILE 368 HA 0.05 0.08 0.53 -0.75 4.18 4.09 2pmeA1 ILE 368 HB -0.04 -0.01 -0.17 -0.04 1.89 1.63 2pmeA1 ILE 368 HG12 -0.20 -0.01 -0.22 -0.04 1.49 1.01 2pmeA1 ILE 368 HG13 -0.12 0.05 -0.09 -0.04 1.21 1.01 2pmeA1 ILE 368 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.66 2pmeA1 ILE 368 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.67 2pmeA1 SER 369 H 0.52 0.14 0.15 -0.55 8.46 8.73 2pmeA1 SER 369 HA 0.07 0.19 0.50 -0.75 4.49 4.50 2pmeA1 SER 369 HB2 -0.16 -0.03 0.16 -0.04 3.95 3.88 2pmeA1 SER 369 HB3 -0.02 -0.12 0.05 -0.04 3.93 3.80 2pmeA1 PRO 370 HA 0.24 0.10 0.39 -0.51 4.44 4.66 2pmeA1 PRO 370 HB2 0.24 -0.01 0.03 -0.04 2.28 2.51 2pmeA1 PRO 370 HB3 0.39 0.04 0.15 -0.04 2.02 2.56 2pmeA1 PRO 370 HG2 0.13 0.02 0.11 -0.04 2.03 2.25 2pmeA1 PRO 370 HG3 0.06 0.12 0.14 -0.04 2.03 2.31 2pmeA1 PRO 370 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 2pmeA1 PRO 370 HD3 0.06 0.30 0.32 -0.04 3.65 4.29 2pmeA1 ASP 371 H 0.10 0.15 -0.21 -0.55 8.40 7.89 2pmeA1 ASP 371 HA 0.10 0.14 0.66 -0.75 4.63 4.78 2pmeA1 ASP 371 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 2pmeA1 ASP 371 HB3 0.03 0.01 0.13 -0.04 2.70 2.84 2pmeA1 LYS 372 H 0.07 0.40 -0.44 -0.55 8.42 7.89 2pmeA1 LYS 372 HA 0.03 0.14 0.73 -0.75 4.32 4.46 2pmeA1 LYS 372 HB2 -0.18 0.09 0.12 -0.04 1.87 1.85 2pmeA1 LYS 372 HB3 -0.22 -0.08 0.29 -0.04 1.79 1.73 2pmeA1 LYS 372 HG2 -0.22 0.02 -0.01 -0.04 1.46 1.21 2pmeA1 LYS 372 HG3 -0.18 -0.11 -0.30 -0.04 1.46 0.84 2pmeA1 LYS 372 HD2 -0.87 -0.01 0.05 -0.04 1.69 0.82 2pmeA1 LYS 372 HD3 -0.54 0.07 0.06 -0.04 1.68 1.23 2pmeA1 LYS 372 HE2 -0.20 -0.02 -0.00 -0.04 2.99 2.72 2pmeA1 LYS 372 HE3 -0.19 -0.05 -0.01 -0.04 2.99 2.69 2pmeA1 LEU 373 H 0.20 0.30 -0.25 -0.55 8.37 8.08 2pmeA1 LEU 373 HA 0.28 0.26 1.08 -0.75 4.35 5.21 2pmeA1 LEU 373 HB2 0.17 0.13 -0.17 -0.04 1.64 1.73 2pmeA1 LEU 373 HB3 0.28 -0.01 0.12 -0.04 1.64 1.99 2pmeA1 LEU 373 HG 0.05 0.01 -0.07 -0.04 1.64 1.60 2pmeA1 LEU 373 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 2pmeA1 LEU 373 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.60 2pmeA1 ARG 374 H 0.16 0.75 0.35 -0.55 8.46 9.17 2pmeA1 ARG 374 HA 0.22 0.19 0.89 -0.75 4.34 4.89 2pmeA1 ARG 374 HB2 -0.06 -0.03 -0.10 -0.04 1.90 1.66 2pmeA1 ARG 374 HB3 -0.26 0.01 -0.27 -0.04 1.80 1.24 2pmeA1 ARG 374 HG2 -0.42 0.05 -0.12 -0.04 1.67 1.14 2pmeA1 ARG 374 HG3 -0.21 -0.05 -0.36 -0.04 1.67 1.01 2pmeA1 ARG 374 HD2 -0.80 -0.02 -0.19 -0.04 3.22 2.17 2pmeA1 ARG 374 HD3 -2.00 0.01 -0.18 -0.04 3.22 1.02 2pmeA1 PHE 375 H 0.42 0.75 0.27 -0.55 8.34 9.22 2pmeA1 PHE 375 HA 0.25 0.22 1.03 -0.75 4.62 5.37 2pmeA1 PHE 375 HB2 0.22 0.03 0.14 -0.04 3.15 3.50 2pmeA1 PHE 375 HB3 0.43 -0.04 -0.10 -0.04 3.06 3.31 2pmeA1 PHE 375 HD2 0.18 0.03 -0.19 -0.04 7.28 7.26 2pmeA1 PHE 375 HE2 0.25 -0.01 -0.08 -0.04 7.38 7.51 2pmeA1 PHE 375 HZ 0.28 -0.02 -0.07 -0.04 7.32 7.47 2pmeA1 ARG 376 H 0.23 0.75 0.28 -0.55 8.46 9.17 2pmeA1 ARG 376 HA 0.19 0.21 0.94 -0.75 4.34 4.92 2pmeA1 ARG 376 HB2 0.13 -0.04 -0.06 -0.04 1.90 1.89 2pmeA1 ARG 376 HB3 0.10 0.00 0.06 -0.04 1.80 1.93 2pmeA1 ARG 376 HG2 0.04 -0.03 -0.45 -0.04 1.67 1.19 2pmeA1 ARG 376 HG3 0.19 0.12 -0.02 -0.04 1.67 1.93 2pmeA1 ARG 376 HD2 0.14 0.01 -0.10 -0.04 3.22 3.23 2pmeA1 ARG 376 HD3 0.07 -0.05 -0.13 -0.04 3.22 3.07 2pmeA1 GLN 377 H -0.35 0.59 0.26 -0.55 8.47 8.42 2pmeA1 GLN 377 HA -0.64 0.21 1.06 -0.75 4.36 4.23 2pmeA1 GLN 377 HB2 -3.17 -0.02 0.06 -0.04 2.15 -1.03 2pmeA1 GLN 377 HB3 -1.14 -0.16 0.24 -0.04 2.02 0.92 2pmeA1 GLN 377 HG2 -0.57 0.27 -0.08 -0.04 2.40 1.97 2pmeA1 GLN 377 HG3 -1.00 0.11 0.14 -0.04 2.39 1.60 2pmeA1 GLN 377 HE21 -0.01 0.03 0.08 -0.04 6.97 7.03 2pmeA1 GLN 377 HE22 -0.23 -0.01 0.06 -0.04 7.69 7.46 2pmeA1 HIS 378 H -0.62 0.15 0.19 -0.55 8.41 7.58 2pmeA1 HIS 378 HA -0.14 0.16 0.46 -0.75 4.63 4.36 2pmeA1 HIS 378 HB2 -0.08 -0.06 0.02 -0.04 3.26 3.10 2pmeA1 HIS 378 HB3 -0.07 0.05 0.10 -0.04 3.20 3.24 2pmeA1 HIS 378 HD2 -0.09 0.02 -0.06 -0.04 6.97 6.80 2pmeA1 HIS 378 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 2pmeA1 MET 379 H 0.02 0.20 0.12 -0.55 8.47 8.26 2pmeA1 MET 379 HA -0.08 0.12 0.99 -0.75 4.52 4.80 2pmeA1 MET 379 HB2 -0.06 0.05 0.00 -0.04 2.15 2.10 2pmeA1 MET 379 HB3 -0.10 -0.00 -0.06 -0.04 2.03 1.82 2pmeA1 MET 379 HG2 -0.05 -0.11 0.12 -0.04 2.63 2.55 2pmeA1 MET 379 HG3 -0.04 0.06 0.11 -0.04 2.56 2.65 2pmeA1 MET 379 HE3 -0.04 0.02 -0.04 -0.04 2.10 2.00 2pmeA1 GLU 380 H -0.04 0.18 0.12 -0.55 8.60 8.31 2pmeA1 GLU 380 HA -0.02 0.07 0.27 -0.75 4.29 3.86 2pmeA1 GLU 380 HB2 -0.03 0.10 -0.29 -0.04 2.09 1.83 2pmeA1 GLU 380 HB3 -0.02 0.04 0.18 -0.04 1.99 2.15 2pmeA1 GLU 380 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2pmeA1 GLU 380 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.15 2pmeA1 ASN 381 H 0.02 -0.10 -0.44 -0.55 8.53 7.46 2pmeA1 ASN 381 HA -0.00 0.31 0.76 -0.75 4.76 5.07 2pmeA1 ALA 387 HA 0.01 -0.06 0.23 -0.75 4.34 3.77 2pmeA1 ALA 387 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 2pmeA1 CYS 388 H -0.00 0.34 0.24 -0.55 8.50 8.53 2pmeA1 CYS 388 HA 0.02 -0.01 0.61 -0.75 4.58 4.44 2pmeA1 CYS 388 HB2 0.01 0.08 -0.04 -0.04 2.97 2.98 2pmeA1 CYS 388 HB3 0.03 0.10 -0.00 -0.04 2.97 3.06 2pmeA1 ASP 389 H 0.01 0.42 0.25 -0.55 8.40 8.53 2pmeA1 ASP 389 HA -0.08 0.16 0.94 -0.75 4.63 4.90 2pmeA1 ASP 389 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 2pmeA1 ASP 389 HB3 0.07 -0.07 0.27 -0.04 2.70 2.93 2pmeA1 CYS 390 H -0.29 0.26 0.18 -0.55 8.50 8.10 2pmeA1 CYS 390 HA -0.00 0.11 1.11 -0.75 4.58 5.04 2pmeA1 CYS 390 HB2 -0.96 -0.08 0.07 -0.04 2.97 1.96 2pmeA1 CYS 390 HB3 -0.09 0.08 -0.03 -0.04 2.97 2.88 2pmeA1 TRP 391 H 0.23 0.78 0.37 -0.55 7.97 8.79 2pmeA1 TRP 391 HA 0.03 0.20 0.88 -0.75 4.62 4.98 2pmeA1 TRP 391 HB2 0.05 -0.05 0.08 -0.04 3.23 3.27 2pmeA1 TRP 391 HB3 0.16 0.00 -0.13 -0.04 3.23 3.22 2pmeA1 TRP 391 HD1 -0.02 -0.04 -0.31 -0.04 7.22 6.81 2pmeA1 TRP 391 HE1 -0.02 -0.03 -0.03 -0.04 10.20 10.07 2pmeA1 TRP 391 HE3 0.18 -0.01 -0.44 -0.04 7.59 7.27 2pmeA1 TRP 391 HZ2 -0.01 0.43 0.10 -0.04 7.44 7.91 2pmeA1 TRP 391 HZ3 0.11 0.04 -0.06 -0.04 7.13 7.18 2pmeA1 TRP 391 HH2 0.02 -0.07 -0.08 -0.04 7.19 7.01 2pmeA1 ASP 392 H 0.23 0.97 0.34 -0.55 8.40 9.39 2pmeA1 ASP 392 HA 0.19 0.07 1.13 -0.75 4.63 5.27 2pmeA1 ASP 392 HB2 0.16 0.04 0.12 -0.04 2.71 3.00 2pmeA1 ASP 392 HB3 0.09 0.01 -0.05 -0.04 2.70 2.72 2pmeA1 ALA 393 H 0.10 0.77 0.47 -0.55 8.40 9.18 2pmeA1 ALA 393 HA -0.37 0.15 0.83 -0.75 4.34 4.20 2pmeA1 ALA 393 HB3 -0.11 -0.03 0.15 -0.04 1.41 1.38 2pmeA1 GLU 394 H -0.08 0.93 0.52 -0.55 8.60 9.42 2pmeA1 GLU 394 HA 0.10 0.26 1.15 -0.75 4.29 5.05 2pmeA1 GLU 394 HB2 0.07 -0.02 -0.01 -0.04 2.09 2.09 2pmeA1 GLU 394 HB3 0.33 -0.03 -0.14 -0.04 1.99 2.11 2pmeA1 GLU 394 HG2 0.09 -0.02 -0.46 -0.04 2.34 1.91 2pmeA1 GLU 394 HG3 0.07 0.05 -0.37 -0.04 2.34 2.05 2pmeA1 SER 395 H 0.19 0.43 0.35 -0.55 8.46 8.88 2pmeA1 SER 395 HA 0.28 0.41 1.14 -0.75 4.49 5.56 2pmeA1 SER 395 HB2 0.02 0.11 0.03 -0.04 3.95 4.06 2pmeA1 SER 395 HB3 0.04 -0.03 -0.08 -0.04 3.93 3.82 2pmeA1 LYS 396 H -0.35 0.59 0.27 -0.55 8.42 8.37 2pmeA1 LYS 396 HA -0.99 0.03 0.48 -0.75 4.32 3.09 2pmeA1 LYS 396 HB2 -2.55 -0.02 0.05 -0.04 1.87 -0.70 2pmeA1 LYS 396 HB3 -0.69 0.03 0.19 -0.04 1.79 1.28 2pmeA1 LYS 396 HG2 -0.52 0.04 -0.18 -0.04 1.46 0.75 2pmeA1 LYS 396 HG3 -1.16 -0.08 -0.07 -0.04 1.46 0.10 2pmeA1 LYS 396 HD2 -0.48 -0.02 -0.03 -0.04 1.69 1.12 2pmeA1 LYS 396 HD3 -0.35 0.04 -0.02 -0.04 1.68 1.31 2pmeA1 LYS 396 HE2 -0.21 0.00 -0.06 -0.04 2.99 2.68 2pmeA1 LYS 396 HE3 -0.22 -0.04 -0.04 -0.04 2.99 2.65 2pmeA1 THR 397 H -0.22 0.60 0.27 -0.55 8.28 8.37 2pmeA1 THR 397 HA 0.00 0.29 0.89 -0.75 4.39 4.81 2pmeA1 THR 397 HB 0.23 -0.13 0.16 -0.04 4.32 4.54 2pmeA1 THR 397 HG23 0.06 0.07 -0.23 -0.04 1.22 1.08 2pmeA1 SER 398 H 0.05 0.20 0.14 -0.55 8.46 8.31 2pmeA1 SER 398 HA -0.11 0.12 0.57 -0.75 4.49 4.31 2pmeA1 SER 398 HB2 -0.20 0.03 0.18 -0.04 3.95 3.92 2pmeA1 SER 398 HB3 -0.10 0.02 0.16 -0.04 3.93 3.97 2pmeA1 TYR 399 H 0.18 0.01 -0.40 -0.55 8.29 7.52 2pmeA1 TYR 399 HA -0.00 0.19 0.76 -0.75 4.56 4.76 2pmeA1 TYR 399 HB2 -0.00 0.02 -0.07 -0.04 3.06 2.97 2pmeA1 TYR 399 HB3 -0.01 0.02 0.06 -0.04 2.98 3.02 2pmeA1 TYR 399 HD2 0.05 -0.00 -0.01 -0.04 7.15 7.14 2pmeA1 TYR 399 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 2pmeA1 GLY 400 H -0.03 0.39 -0.34 -0.55 8.43 7.90 2pmeA1 GLY 400 HA2 -0.15 0.08 0.29 -0.51 4.01 3.72 2pmeA1 GLY 400 HA3 0.03 0.18 0.72 -0.51 4.01 4.43 2pmeA1 TRP 401 H 0.20 0.15 0.10 -0.55 7.97 7.88 2pmeA1 TRP 401 HA 0.02 0.26 0.56 -0.75 4.62 4.70 2pmeA1 TRP 401 HB2 -0.01 -0.00 0.10 -0.04 3.23 3.28 2pmeA1 TRP 401 HB3 -0.01 0.00 -0.13 -0.04 3.23 3.05 2pmeA1 TRP 401 HD1 -0.04 0.01 0.00 -0.04 7.22 7.15 2pmeA1 TRP 401 HE1 -0.08 0.02 -0.05 -0.04 10.20 10.05 2pmeA1 TRP 401 HE3 -0.02 -0.03 -0.54 -0.04 7.59 6.96 2pmeA1 TRP 401 HZ2 -0.13 0.03 -0.08 -0.04 7.44 7.22 2pmeA1 TRP 401 HZ3 -0.03 0.14 -0.36 -0.04 7.13 6.83 2pmeA1 TRP 401 HH2 -0.13 0.04 -0.31 -0.04 7.19 6.75 2pmeA1 ILE 402 H 0.15 0.53 0.33 -0.55 8.25 8.71 2pmeA1 ILE 402 HA 0.08 0.19 0.91 -0.75 4.18 4.61 2pmeA1 ILE 402 HB -0.01 0.02 -0.04 -0.04 1.89 1.82 2pmeA1 ILE 402 HG12 0.04 0.19 0.08 -0.04 1.49 1.76 2pmeA1 ILE 402 HG13 0.03 -0.10 -0.13 -0.04 1.21 0.98 2pmeA1 ILE 402 HG23 0.03 0.02 -0.31 -0.04 0.93 0.62 2pmeA1 ILE 402 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 2pmeA1 GLU 403 H 0.01 0.16 0.09 -0.55 8.60 8.32 2pmeA1 GLU 403 HA 0.04 0.20 0.66 -0.75 4.29 4.43 2pmeA1 GLU 403 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 2pmeA1 GLU 403 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.05 2pmeA1 GLU 403 HG2 -0.02 -0.02 -0.46 -0.04 2.34 1.81 2pmeA1 GLU 403 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 2pmeA1 ILE 404 H 0.01 0.56 0.38 -0.55 8.25 8.65 2pmeA1 ILE 404 HA -0.03 0.14 0.92 -0.75 4.18 4.45 2pmeA1 ILE 404 HB 0.01 -0.06 -0.02 -0.04 1.89 1.77 2pmeA1 ILE 404 HG12 0.01 0.18 0.04 -0.04 1.49 1.68 2pmeA1 ILE 404 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.08 2pmeA1 ILE 404 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 2pmeA1 ILE 404 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2pmeA1 VAL 405 H -0.02 0.38 0.25 -0.55 8.24 8.31 2pmeA1 VAL 405 HA -0.15 0.31 1.02 -0.75 4.13 4.56 2pmeA1 VAL 405 HB -0.04 -0.06 0.14 -0.04 2.12 2.11 2pmeA1 VAL 405 HG13 -0.67 0.00 -0.29 -0.04 0.97 -0.03 2pmeA1 VAL 405 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 2pmeA1 GLY 406 H -0.11 0.59 0.27 -0.55 8.43 8.64 2pmeA1 GLY 406 HA2 0.06 0.08 0.95 -0.51 4.01 4.59 2pmeA1 GLY 406 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 2pmeA1 CYS 407 H 0.12 0.59 0.33 -0.55 8.50 8.99 2pmeA1 CYS 407 HA -0.03 0.17 0.88 -0.75 4.58 4.85 2pmeA1 CYS 407 HB2 0.05 -0.03 -0.04 -0.04 2.97 2.92 2pmeA1 CYS 407 HB3 0.18 0.16 0.19 -0.04 2.97 3.46 2pmeA1 ALA 408 H -0.02 0.25 -0.00 -0.55 8.40 8.08 2pmeA1 ALA 408 HA 0.04 0.11 1.06 -0.75 4.34 4.80 2pmeA1 ALA 408 HB3 0.02 0.03 -0.11 -0.04 1.41 1.30 2pmeA1 ASP 409 H 0.05 0.75 0.31 -0.55 8.40 8.97 2pmeA1 ASP 409 HA -0.01 0.18 0.96 -0.75 4.63 5.00 2pmeA1 ASP 409 HB2 0.07 -0.07 0.13 -0.04 2.71 2.80 2pmeA1 ASP 409 HB3 0.06 -0.00 0.25 -0.04 2.70 2.97 2pmeA1 ARG 410 H -0.04 0.48 0.26 -0.55 8.46 8.60 2pmeA1 ARG 410 HA 0.04 0.12 1.00 -0.75 4.34 4.74 2pmeA1 ARG 410 HB2 -0.09 0.04 -0.20 -0.04 1.90 1.61 2pmeA1 ARG 410 HB3 -0.21 -0.04 -0.08 -0.04 1.80 1.43 2pmeA1 ARG 410 HG2 0.14 0.06 -0.21 -0.04 1.67 1.62 2pmeA1 ARG 410 HG3 0.05 0.09 0.02 -0.04 1.67 1.79 2pmeA1 ARG 410 HD2 0.01 -0.03 -0.18 -0.04 3.22 2.98 2pmeA1 ARG 410 HD3 0.06 -0.10 -0.10 -0.04 3.22 3.04 2pmeA1 SER 411 H 0.10 0.19 0.18 -0.55 8.46 8.39 2pmeA1 SER 411 HA 0.19 0.14 0.92 -0.75 4.49 4.99 2pmeA1 SER 411 HB2 0.08 -0.00 0.16 -0.04 3.95 4.15 2pmeA1 SER 411 HB3 0.09 0.05 0.04 -0.04 3.93 4.06 2pmeA1 CYS 412 H 0.11 0.15 0.16 -0.55 8.50 8.37 2pmeA1 CYS 412 HA -0.01 0.16 0.92 -0.75 4.58 4.90 2pmeA1 CYS 412 HB2 0.04 0.02 0.23 -0.04 2.97 3.22 2pmeA1 CYS 412 HB3 -0.00 0.05 0.05 -0.04 2.97 3.03 2pmeA1 TYR 413 H -0.40 0.17 0.06 -0.55 8.29 7.57 2pmeA1 TYR 413 HA -0.04 0.30 0.83 -0.75 4.56 4.89 2pmeA1 TYR 413 HB2 -0.11 -0.22 0.13 -0.04 3.06 2.82 2pmeA1 TYR 413 HB3 -0.01 0.09 -0.19 -0.04 2.98 2.83 2pmeA1 TYR 413 HD2 -0.33 -0.14 -0.43 -0.04 7.15 6.21 2pmeA1 TYR 413 HE2 0.06 0.13 -0.00 -0.04 6.85 7.00 2pmeA1 ASP 414 H 0.03 0.17 0.09 -0.55 8.40 8.14 2pmeA1 ASP 414 HA -0.13 0.20 0.32 -0.75 4.63 4.26 2pmeA1 ASP 414 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 2pmeA1 ASP 414 HB3 0.03 0.05 0.09 -0.04 2.70 2.84 2pmeA1 LEU 415 H -0.58 0.05 -0.39 -0.55 8.37 6.90 2pmeA1 LEU 415 HA -0.18 0.15 0.54 -0.75 4.35 4.11 2pmeA1 LEU 415 HB2 -0.36 -0.07 0.04 -0.04 1.64 1.20 2pmeA1 LEU 415 HB3 -0.74 -0.02 0.03 -0.04 1.64 0.88 2pmeA1 LEU 415 HG -0.28 0.18 0.09 -0.04 1.64 1.59 2pmeA1 LEU 415 HD13 -0.25 -0.01 0.01 -0.04 0.93 0.63 2pmeA1 LEU 415 HD23 -0.67 0.04 -0.18 -0.04 0.89 0.04 2pmeA1 SER 416 H -0.48 0.15 -0.08 -0.55 8.46 7.51 2pmeA1 SER 416 HA -0.32 0.17 0.46 -0.75 4.49 4.04 2pmeA1 SER 416 HB2 -0.08 0.00 0.06 -0.04 3.95 3.89 2pmeA1 SER 416 HB3 -0.21 0.02 0.07 -0.04 3.93 3.76 2pmeA1 CYS 417 H -0.21 0.08 -0.69 -0.55 8.50 7.13 2pmeA1 CYS 417 HA -0.13 0.07 0.60 -0.75 4.58 4.37 2pmeA1 CYS 417 HB2 -0.31 0.15 0.08 -0.04 2.97 2.85 2pmeA1 CYS 417 HB3 -0.22 0.10 0.04 -0.04 2.97 2.86 2pmeA1 HIS 418 H -0.11 0.31 -0.19 -0.55 8.41 7.88 2pmeA1 HIS 418 HA -0.04 0.03 0.22 -0.75 4.63 4.09 2pmeA1 HIS 418 HB2 -0.07 0.23 -0.05 -0.04 3.26 3.33 2pmeA1 HIS 418 HB3 -0.02 -0.04 -0.10 -0.04 3.20 3.00 2pmeA1 HIS 418 HD2 0.01 -0.04 -0.03 -0.04 6.97 6.87 2pmeA1 HIS 418 HE1 0.08 -0.15 -0.10 -0.04 7.75 7.53 2pmeA1 ALA 419 H -0.09 0.06 -0.08 -0.55 8.40 7.74 2pmeA1 ALA 419 HA -0.05 0.18 -1.15 -0.75 4.34 2.56 2pmeA1 ALA 419 HB3 -0.20 -0.00 -0.16 -0.04 1.41 1.01 2pmeA1 ARG 420 H -0.06 0.19 -0.40 -0.55 8.46 7.64 2pmeA1 ARG 420 HA -0.01 0.16 0.69 -0.75 4.34 4.42 2pmeA1 ARG 420 HB2 -0.04 0.09 0.14 -0.04 1.90 2.05 2pmeA1 ARG 420 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.73 2pmeA1 ARG 420 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.52 2pmeA1 ARG 420 HG3 -0.01 0.07 -0.15 -0.04 1.67 1.54 2pmeA1 ARG 420 HD2 -0.02 0.04 0.00 -0.04 3.22 3.20 2pmeA1 ARG 420 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 2pmeA1 LYS 505 HA -0.03 0.00 0.22 -0.75 4.32 3.77 2pmeA1 ARG 506 H -0.26 0.18 0.10 -0.55 8.46 7.93 2pmeA1 ARG 506 HA -0.29 0.14 0.60 -0.75 4.34 4.03 2pmeA1 PHE 507 H 0.12 0.08 0.10 -0.55 8.34 8.08 2pmeA1 PHE 507 HA -0.02 0.28 0.90 -0.75 4.62 5.03 2pmeA1 PHE 507 HB2 0.03 -0.06 -0.06 -0.04 3.15 3.01 2pmeA1 PHE 507 HB3 0.03 -0.04 -0.06 -0.04 3.06 2.95 2pmeA1 PHE 507 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 2pmeA1 PHE 507 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.20 2pmeA1 PHE 507 HZ -0.07 0.01 -0.08 -0.04 7.32 7.13 2pmeA1 GLN 508 H 0.31 0.48 0.26 -0.55 8.47 8.97 2pmeA1 GLN 508 HA 0.19 0.16 0.99 -0.75 4.36 4.94 2pmeA1 GLN 508 HB2 0.22 -0.05 0.15 -0.04 2.15 2.43 2pmeA1 GLN 508 HB3 0.16 0.12 -0.03 -0.04 2.02 2.23 2pmeA1 GLN 508 HG2 0.29 0.05 -0.17 -0.04 2.40 2.53 2pmeA1 GLN 508 HG3 0.50 -0.04 -0.21 -0.04 2.39 2.59 2pmeA1 GLN 508 HE21 0.53 0.12 -0.04 -0.04 6.97 7.54 2pmeA1 GLN 508 HE22 0.46 -0.06 -0.09 -0.04 7.69 7.96 2pmeA1 LYS 509 H 0.10 0.18 0.13 -0.55 8.42 8.27 2pmeA1 LYS 509 HA 0.07 0.15 0.66 -0.75 4.32 4.44 2pmeA1 LYS 509 HB2 0.04 0.01 0.02 -0.04 1.87 1.89 2pmeA1 LYS 509 HB3 0.06 -0.04 0.01 -0.04 1.79 1.77 2pmeA1 LYS 509 HG2 0.05 -0.01 0.13 -0.04 1.46 1.60 2pmeA1 LYS 509 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 2pmeA1 LYS 509 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2pmeA1 LYS 509 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 2pmeA1 LYS 509 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2pmeA1 LYS 509 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2pmeA1 THR 510 H 0.06 0.04 0.25 -0.55 8.28 8.07 2pmeA1 THR 510 HA 0.05 0.32 0.85 -0.75 4.39 4.85 2pmeA1 THR 510 HB 0.09 0.15 0.07 -0.04 4.32 4.59 2pmeA1 THR 510 HG23 0.12 -0.10 -0.06 -0.04 1.22 1.13 2pmeA1 LEU 511 H 0.01 0.17 0.18 -0.55 8.37 8.18 2pmeA1 LEU 511 HA -0.08 0.19 0.58 -0.75 4.35 4.28 2pmeA1 LEU 511 HB2 -0.28 -0.03 0.10 -0.04 1.64 1.40 2pmeA1 LEU 511 HB3 -0.27 0.03 0.10 -0.04 1.64 1.46 2pmeA1 LEU 511 HG -0.04 -0.01 0.08 -0.04 1.64 1.63 2pmeA1 LEU 511 HD13 -0.07 0.01 0.04 -0.04 0.93 0.86 2pmeA1 LEU 511 HD23 -0.06 0.03 0.01 -0.04 0.89 0.82 2pmeA1 TYR 512 H 0.12 0.03 -0.15 -0.55 8.29 7.73 2pmeA1 TYR 512 HA 0.00 0.22 0.69 -0.75 4.56 4.73 2pmeA1 TYR 512 HB2 0.01 -0.04 0.02 -0.04 3.06 3.01 2pmeA1 TYR 512 HB3 0.00 0.06 0.14 -0.04 2.98 3.14 2pmeA1 TYR 512 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 2pmeA1 TYR 512 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 2pmeA1 VAL 513 H 0.03 0.25 -0.73 -0.55 8.24 7.25 2pmeA1 VAL 513 HA 0.03 0.06 0.24 -0.75 4.13 3.70 2pmeA1 VAL 513 HB 0.04 0.12 0.06 -0.04 2.12 2.31 2pmeA1 VAL 513 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 2pmeA1 VAL 513 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2pmeA1 GLU 514 H 0.05 -0.01 -0.03 -0.55 8.60 8.07 2pmeA1 GLU 514 HA 0.02 0.19 0.81 -0.75 4.29 4.55 2pmeA1 GLU 514 HB2 0.05 0.15 -0.25 -0.04 2.09 2.01 2pmeA1 GLU 514 HB3 0.07 -0.15 -0.05 -0.04 1.99 1.83 2pmeA1 GLU 514 HG2 0.01 0.07 -0.46 -0.04 2.34 1.92 2pmeA1 GLU 514 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 2pmeA1 GLU 515 H -0.03 0.18 0.07 -0.55 8.60 8.28 2pmeA1 GLU 515 HA 0.02 0.10 0.51 -0.75 4.29 4.17 2pmeA1 GLU 515 HB2 -0.16 0.00 0.13 -0.04 2.09 2.01 2pmeA1 GLU 515 HB3 -0.22 0.03 -0.07 -0.04 1.99 1.68 2pmeA1 GLU 515 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 2pmeA1 GLU 515 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2pmeA1 VAL 516 H 0.09 0.57 0.26 -0.55 8.24 8.61 2pmeA1 VAL 516 HA 0.01 0.13 0.95 -0.75 4.13 4.47 2pmeA1 VAL 516 HB 0.13 0.12 0.18 -0.04 2.12 2.51 2pmeA1 VAL 516 HG13 0.11 -0.03 -0.20 -0.04 0.97 0.81 2pmeA1 VAL 516 HG23 0.06 0.03 -0.15 -0.04 0.95 0.86 2pmeA1 VAL 517 H 0.04 0.17 0.13 -0.55 8.24 8.02 2pmeA1 VAL 517 HA 0.45 0.17 0.79 -0.75 4.13 4.79 2pmeA1 VAL 517 HB 0.12 -0.03 0.19 -0.04 2.12 2.35 2pmeA1 VAL 517 HG13 0.18 0.04 -0.02 -0.04 0.97 1.13 2pmeA1 VAL 517 HG23 -0.09 -0.00 0.01 -0.04 0.95 0.83 2pmeA1 PRO 518 HA 0.21 0.03 0.52 -0.51 4.44 4.69 2pmeA1 PRO 518 HB2 0.39 0.03 -0.01 -0.04 2.28 2.65 2pmeA1 PRO 518 HB3 0.29 -0.01 -0.09 -0.04 2.02 2.16 2pmeA1 PRO 518 HG2 0.31 -0.01 0.06 -0.04 2.03 2.35 2pmeA1 PRO 518 HG3 0.41 0.07 0.02 -0.04 2.03 2.49 2pmeA1 PRO 518 HD2 0.04 0.06 0.26 -0.04 3.68 4.00 2pmeA1 PRO 518 HD3 0.24 0.31 0.30 -0.04 3.65 4.46 2pmeA1 ASN 519 H 0.19 0.28 0.37 -0.55 8.53 8.82 2pmeA1 ASN 519 HA 0.29 0.22 0.85 -0.75 4.76 5.37 2pmeA1 ASN 519 HB2 0.13 -0.08 0.05 -0.04 2.88 2.94 2pmeA1 ASN 519 HB3 0.10 -0.03 0.08 -0.04 2.79 2.89 2pmeA1 ASN 519 HD21 0.08 -0.01 0.02 -0.04 7.03 7.07 2pmeA1 ASN 519 HD22 0.08 -0.06 -0.04 -0.04 7.74 7.68 2pmeA1 VAL 520 H -0.08 0.62 0.36 -0.55 8.24 8.59 2pmeA1 VAL 520 HA -0.16 0.41 1.05 -0.75 4.13 4.67 2pmeA1 VAL 520 HB -0.33 0.09 -0.27 -0.04 2.12 1.56 2pmeA1 VAL 520 HG13 -0.86 -0.02 -0.04 -0.04 0.97 0.02 2pmeA1 VAL 520 HG23 -0.65 -0.01 -0.31 -0.04 0.95 -0.06 2pmeA1 ILE 521 H -0.12 0.66 0.29 -0.55 8.25 8.53 2pmeA1 ILE 521 HA -0.10 0.31 1.08 -0.75 4.18 4.71 2pmeA1 ILE 521 HB -0.15 0.04 0.14 -0.04 1.89 1.88 2pmeA1 ILE 521 HG12 0.07 -0.09 -0.22 -0.04 1.49 1.21 2pmeA1 ILE 521 HG13 0.01 0.00 -0.04 -0.04 1.21 1.13 2pmeA1 ILE 521 HG23 -0.21 -0.01 -0.20 -0.04 0.93 0.47 2pmeA1 ILE 521 HD13 0.07 -0.03 -0.25 -0.04 0.88 0.64 2pmeA1 GLU 522 H -0.12 0.58 0.24 -0.55 8.60 8.75 2pmeA1 GLU 522 HA -0.20 0.52 1.17 -0.75 4.29 5.03 2pmeA1 GLU 522 HB2 -0.09 -0.06 0.07 -0.04 2.09 1.98 2pmeA1 GLU 522 HB3 -0.16 -0.02 -0.03 -0.04 1.99 1.74 2pmeA1 GLU 522 HG2 -0.10 0.20 0.07 -0.04 2.34 2.48 2pmeA1 GLU 522 HG3 -0.04 -0.10 0.18 -0.04 2.34 2.34 2pmeA1 PRO 523 HA -0.15 0.17 0.78 -0.51 4.44 4.74 2pmeA1 PRO 523 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2pmeA1 PRO 523 HB3 -0.15 0.00 -0.03 -0.04 2.02 1.81 2pmeA1 PRO 523 HG2 -0.33 0.04 0.01 -0.04 2.03 1.72 2pmeA1 PRO 523 HG3 -0.37 -0.04 -0.06 -0.04 2.03 1.52 2pmeA1 PRO 523 HD2 -0.20 0.12 0.27 -0.04 3.68 3.83 2pmeA1 PRO 523 HD3 -0.39 0.29 -0.21 -0.04 3.65 3.31 2pmeA1 SER 524 H -0.16 0.86 0.38 -0.55 8.46 9.00 2pmeA1 SER 524 HA 0.03 0.21 1.07 -0.75 4.49 5.05 2pmeA1 SER 524 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.83 2pmeA1 SER 524 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.84 2pmeA1 PHE 525 H 0.22 0.74 0.31 -0.55 8.34 9.06 2pmeA1 PHE 525 HA -0.03 0.16 0.93 -0.75 4.62 4.92 2pmeA1 PHE 525 HB2 -0.43 -0.06 0.25 -0.04 3.15 2.87 2pmeA1 PHE 525 HB3 -0.13 0.02 -0.01 -0.04 3.06 2.90 2pmeA1 PHE 525 HD2 0.10 0.22 0.00 -0.04 7.28 7.56 2pmeA1 PHE 525 HE2 0.10 0.04 -0.11 -0.04 7.38 7.38 2pmeA1 PHE 525 HZ -0.69 -0.00 -0.12 -0.04 7.32 6.46 2pmeA1 GLY 526 H -0.00 0.73 0.37 -0.55 8.43 8.98 2pmeA1 GLY 526 HA2 -0.03 0.11 0.88 -0.51 4.01 4.45 2pmeA1 GLY 526 HA3 -0.07 0.07 0.45 -0.51 4.01 3.95 2pmeA1 LEU 527 H -0.05 0.53 0.32 -0.55 8.37 8.62 2pmeA1 LEU 527 HA -0.04 0.07 0.02 -0.75 4.35 3.65 2pmeA1 LEU 527 HB2 -0.13 0.04 0.06 -0.04 1.64 1.57 2pmeA1 LEU 527 HB3 -0.13 0.04 -0.00 -0.04 1.64 1.50 2pmeA1 LEU 527 HG -0.18 0.07 -0.01 -0.04 1.64 1.48 2pmeA1 LEU 527 HD13 -0.27 -0.00 -0.21 -0.04 0.93 0.40 2pmeA1 LEU 527 HD23 -0.26 -0.00 -0.14 -0.04 0.89 0.45 2pmeA1 GLY 528 H -0.04 0.14 0.01 -0.55 8.43 8.00 2pmeA1 GLY 528 HA2 -0.02 0.11 0.55 -0.51 4.01 4.14 2pmeA1 GLY 528 HA3 -0.00 0.09 0.32 -0.51 4.01 3.92 2pmeA1 ARG 529 H -0.07 0.15 -0.15 -0.55 8.46 7.84 2pmeA1 ARG 529 HA -0.04 0.03 0.40 -0.75 4.34 3.98 2pmeA1 ARG 529 HB2 -0.06 0.15 0.19 -0.04 1.90 2.13 2pmeA1 ARG 529 HB3 -0.05 -0.01 -0.05 -0.04 1.80 1.65 2pmeA1 ARG 529 HG2 -0.14 -0.05 -0.00 -0.04 1.67 1.44 2pmeA1 ARG 529 HG3 -0.13 -0.04 0.08 -0.04 1.67 1.53 2pmeA1 ARG 529 HD2 -0.11 0.04 0.13 -0.04 3.22 3.24 2pmeA1 ARG 529 HD3 -0.09 -0.04 -0.02 -0.04 3.22 3.02 2pmeA1 ILE 530 H -0.03 0.56 0.00 -0.55 8.25 8.23 2pmeA1 ILE 530 HA -0.05 0.02 0.38 -0.75 4.18 3.79 2pmeA1 ILE 530 HB -0.01 0.04 0.04 -0.04 1.89 1.92 2pmeA1 ILE 530 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.44 2pmeA1 ILE 530 HG13 0.05 0.22 0.03 -0.04 1.21 1.47 2pmeA1 ILE 530 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 2pmeA1 ILE 530 HD13 0.31 -0.02 -0.17 -0.04 0.88 0.96 2pmeA1 MET 531 H -0.11 0.44 -0.38 -0.55 8.47 7.86 2pmeA1 MET 531 HA -0.36 0.09 0.30 -0.75 4.52 3.80 2pmeA1 MET 531 HB2 -0.17 0.26 0.20 -0.04 2.15 2.40 2pmeA1 MET 531 HB3 -0.16 0.01 0.08 -0.04 2.03 1.92 2pmeA1 MET 531 HG2 -0.72 -0.05 -0.06 -0.04 2.63 1.76 2pmeA1 MET 531 HG3 -0.34 0.06 -0.01 -0.04 2.56 2.23 2pmeA1 MET 531 HE3 -0.24 0.01 -0.05 -0.04 2.10 1.78 2pmeA1 TYR 532 H -0.02 0.52 -0.17 -0.55 8.29 8.07 2pmeA1 TYR 532 HA 0.17 0.01 0.44 -0.75 4.56 4.44 2pmeA1 TYR 532 HB2 -0.06 0.02 0.07 -0.04 3.06 3.05 2pmeA1 TYR 532 HB3 -0.08 0.08 0.07 -0.04 2.98 3.02 2pmeA1 TYR 532 HD2 0.11 0.05 -0.11 -0.04 7.15 7.16 2pmeA1 TYR 532 HE2 0.22 -0.04 -0.05 -0.04 6.85 6.95 2pmeA1 THR 533 H -0.07 0.65 -0.25 -0.55 8.28 8.05 2pmeA1 THR 533 HA -0.23 -0.04 0.41 -0.75 4.39 3.77 2pmeA1 THR 533 HB -0.21 0.19 0.06 -0.04 4.32 4.31 2pmeA1 THR 533 HG23 -0.54 -0.02 -0.10 -0.04 1.22 0.52 2pmeA1 VAL 534 H -0.27 0.44 -0.30 -0.55 8.24 7.56 2pmeA1 VAL 534 HA -0.12 0.08 0.24 -0.75 4.13 3.58 2pmeA1 VAL 534 HB -0.35 0.10 0.05 -0.04 2.12 1.88 2pmeA1 VAL 534 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 2pmeA1 VAL 534 HG23 -0.18 0.10 -0.14 -0.04 0.95 0.68 2pmeA1 PHE 535 H -0.38 0.43 -0.19 -0.55 8.34 7.65 2pmeA1 PHE 535 HA 0.03 0.05 0.37 -0.75 4.62 4.32 2pmeA1 PHE 535 HB2 -0.36 0.15 0.18 -0.04 3.15 3.08 2pmeA1 PHE 535 HB3 -0.10 -0.10 -0.01 -0.04 3.06 2.81 2pmeA1 PHE 535 HD2 -0.14 -0.05 -0.02 -0.04 7.28 7.03 2pmeA1 PHE 535 HE2 -0.08 -0.02 -0.09 -0.04 7.38 7.15 2pmeA1 PHE 535 HZ 0.20 -0.03 -0.06 -0.04 7.32 7.39 2pmeA1 GLU 536 H -0.15 0.45 -0.29 -0.55 8.60 8.06 2pmeA1 GLU 536 HA -0.05 -0.01 0.40 -0.75 4.29 3.87 2pmeA1 GLU 536 HB2 -0.14 0.14 0.15 -0.04 2.09 2.20 2pmeA1 GLU 536 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 2pmeA1 GLU 536 HG2 -0.21 -0.05 -0.02 -0.04 2.34 2.01 2pmeA1 GLU 536 HG3 -0.73 0.09 0.01 -0.04 2.34 1.67 2pmeA1 HIS 537 H 0.05 0.47 -0.15 -0.55 8.41 8.24 2pmeA1 HIS 537 HA -0.08 0.09 0.66 -0.75 4.63 4.55 2pmeA1 HIS 537 HB2 -0.05 0.16 0.13 -0.04 3.26 3.47 2pmeA1 HIS 537 HB3 -0.04 -0.06 0.26 -0.04 3.20 3.31 2pmeA1 HIS 537 HD2 -0.09 -0.14 -0.24 -0.04 6.97 6.46 2pmeA1 HIS 537 HE1 -0.05 0.04 0.02 -0.04 7.75 7.71 2pmeA1 THR 538 H -0.01 0.01 -0.54 -0.55 8.28 7.19 2pmeA1 THR 538 HA -0.21 0.17 0.86 -0.75 4.39 4.46 2pmeA1 THR 538 HB 0.05 0.54 0.06 -0.04 4.32 4.94 2pmeA1 THR 538 HG23 -0.39 -0.11 -0.23 -0.04 1.22 0.45 2pmeA1 PHE 539 H -0.05 0.17 0.07 -0.55 8.34 7.98 2pmeA1 PHE 539 HA -0.94 0.06 0.60 -0.75 4.62 3.59 2pmeA1 PHE 539 HB2 -0.25 0.13 0.18 -0.04 3.15 3.18 2pmeA1 PHE 539 HB3 -0.30 -0.05 0.18 -0.04 3.06 2.86 2pmeA1 PHE 539 HD2 -0.91 0.00 -0.09 -0.04 7.28 6.24 2pmeA1 PHE 539 HE2 -0.28 -0.04 -0.10 -0.04 7.38 6.91 2pmeA1 PHE 539 HZ -0.18 -0.03 -0.22 -0.04 7.32 6.85 2pmeA1 HIS 540 H -1.30 0.61 0.44 -0.55 8.41 7.62 2pmeA1 HIS 540 HA -0.48 0.12 0.85 -0.75 4.63 4.37 2pmeA1 HIS 540 HB2 -1.62 0.04 0.03 -0.04 3.26 1.66 2pmeA1 HIS 540 HB3 -0.38 -0.04 0.03 -0.04 3.20 2.76 2pmeA1 HIS 540 HD2 -0.54 -0.04 -0.04 -0.04 6.97 6.30 2pmeA1 HIS 540 HE1 -0.11 -0.02 -0.07 -0.04 7.75 7.51 2pmeA1 VAL 541 H -0.15 0.20 0.17 -0.55 8.24 7.91 2pmeA1 VAL 541 HA -0.22 0.22 1.08 -0.75 4.13 4.46 2pmeA1 VAL 541 HB -0.06 -0.03 0.10 -0.04 2.12 2.08 2pmeA1 VAL 541 HG13 -0.04 0.09 -0.05 -0.04 0.97 0.92 2pmeA1 VAL 541 HG23 -0.11 -0.02 -0.11 -0.04 0.95 0.67 2pmeA1 ARG 542 H -0.01 0.41 0.11 -0.55 8.46 8.42 2pmeA1 ARG 542 HA 0.04 0.17 0.45 -0.75 4.34 4.25 2pmeA1 ARG 542 HB2 -0.00 -0.01 -0.00 -0.04 1.90 1.84 2pmeA1 ARG 542 HB3 -0.04 -0.16 0.05 -0.04 1.80 1.62 2pmeA1 ARG 542 HG2 -0.15 0.00 -0.04 -0.04 1.67 1.44 2pmeA1 ARG 542 HG3 0.17 0.04 -0.22 -0.04 1.67 1.63 2pmeA1 ARG 542 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 2pmeA1 ARG 542 HD3 -0.11 -0.08 -0.06 -0.04 3.22 2.93 2pmeA1 GLU 543 H -0.03 0.17 0.14 -0.55 8.60 8.33 2pmeA1 GLU 543 HA -0.02 0.11 0.41 -0.75 4.29 4.03 2pmeA1 GLU 543 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.12 2pmeA1 GLU 543 HB3 -0.03 -0.01 -0.06 -0.04 1.99 1.85 2pmeA1 GLU 543 HG2 -0.02 0.03 0.09 -0.04 2.34 2.39 2pmeA1 GLU 543 HG3 -0.03 0.04 0.08 -0.04 2.34 2.38 2pmeA1 GLY 544 H -0.02 -0.00 -0.44 -0.55 8.43 7.42 2pmeA1 GLY 544 HA2 -0.02 -0.01 0.12 -0.51 4.01 3.60 2pmeA1 GLY 544 HA3 -0.01 0.02 0.24 -0.51 4.01 3.74 2pmeA1 GLN 547 HA -0.01 -0.03 0.23 -0.75 4.36 3.79 2pmeA1 ARG 548 H -0.01 0.02 0.18 -0.55 8.46 8.10 2pmeA1 ARG 548 HA 0.00 0.21 0.82 -0.75 4.34 4.62 2pmeA1 ARG 548 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.82 2pmeA1 ARG 548 HB3 0.00 0.06 0.10 -0.04 1.80 1.93 2pmeA1 ARG 548 HG2 0.01 0.05 -0.02 -0.04 1.67 1.68 2pmeA1 ARG 548 HG3 0.00 0.03 -0.10 -0.04 1.67 1.56 2pmeA1 ARG 548 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2pmeA1 ARG 548 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2pmeA1 THR 549 H -0.00 0.26 0.23 -0.55 8.28 8.22 2pmeA1 THR 549 HA -0.21 0.21 1.07 -0.75 4.39 4.71 2pmeA1 THR 549 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 2pmeA1 THR 549 HG23 -0.29 0.00 -0.17 -0.04 1.22 0.72 2pmeA1 PHE 550 H -0.50 0.63 0.30 -0.55 8.34 8.22 2pmeA1 PHE 550 HA -0.16 0.19 0.37 -0.75 4.62 4.26 2pmeA1 PHE 550 HB2 -0.10 0.12 0.02 -0.04 3.15 3.14 2pmeA1 PHE 550 HB3 -0.12 -0.07 -0.30 -0.04 3.06 2.52 2pmeA1 PHE 550 HD2 -0.15 0.01 -0.36 -0.04 7.28 6.75 2pmeA1 PHE 550 HE2 -0.10 -0.05 -0.22 -0.04 7.38 6.96 2pmeA1 PHE 550 HZ -0.18 -0.03 -0.09 -0.04 7.32 6.99 2pmeA1 PHE 551 H 0.06 0.42 0.17 -0.55 8.34 8.43 2pmeA1 PHE 551 HA -0.59 0.21 0.82 -0.75 4.62 4.31 2pmeA1 PHE 551 HB2 -0.38 0.02 -0.03 -0.04 3.15 2.72 2pmeA1 PHE 551 HB3 -1.84 -0.00 -0.11 -0.04 3.06 1.07 2pmeA1 PHE 551 HD2 -0.19 0.18 -0.10 -0.04 7.28 7.13 2pmeA1 PHE 551 HE2 -0.10 0.05 0.03 -0.04 7.38 7.31 2pmeA1 PHE 551 HZ -0.34 -0.08 0.00 -0.04 7.32 6.87 2pmeA1 SER 552 H -0.35 0.59 0.13 -0.55 8.46 8.28 2pmeA1 SER 552 HA 0.07 0.12 0.67 -0.75 4.49 4.59 2pmeA1 SER 552 HB2 0.10 -0.07 0.14 -0.04 3.95 4.08 2pmeA1 SER 552 HB3 0.19 -0.05 0.03 -0.04 3.93 4.07 2pmeA1 PHE 553 H -0.18 0.24 -0.44 -0.55 8.34 7.41 2pmeA1 PHE 553 HA 0.00 0.11 0.42 -0.75 4.62 4.41 2pmeA1 PHE 553 HB2 0.00 0.11 0.07 -0.04 3.15 3.29 2pmeA1 PHE 553 HB3 -0.02 0.05 -0.05 -0.04 3.06 3.00 2pmeA1 PHE 553 HD2 0.01 0.12 0.01 -0.04 7.28 7.38 2pmeA1 PHE 553 HE2 -0.06 0.02 -0.21 -0.04 7.38 7.10 2pmeA1 PHE 553 HZ -0.64 -0.10 -0.09 -0.04 7.32 6.46 2pmeA1 PRO 554 HA 0.04 0.06 0.65 -0.51 4.44 4.67 2pmeA1 PRO 554 HB2 0.01 -0.09 0.05 -0.04 2.28 2.21 2pmeA1 PRO 554 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 2pmeA1 PRO 554 HG2 -0.00 0.17 -0.35 -0.04 2.03 1.80 2pmeA1 PRO 554 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 2pmeA1 PRO 554 HD2 0.11 0.14 0.18 -0.04 3.68 4.07 2pmeA1 PRO 554 HD3 0.14 0.18 0.23 -0.04 3.65 4.16 2pmeA1 ALA 555 H 0.03 0.21 0.22 -0.55 8.40 8.32 2pmeA1 ALA 555 HA 0.01 0.07 0.37 -0.75 4.34 4.03 2pmeA1 ALA 555 HB3 0.10 0.05 0.19 -0.04 1.41 1.71 2pmeA1 VAL 556 H 0.04 0.07 -0.42 -0.55 8.24 7.38 2pmeA1 VAL 556 HA 0.05 0.09 0.43 -0.75 4.13 3.94 2pmeA1 VAL 556 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2pmeA1 VAL 556 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2pmeA1 VAL 556 HG23 0.03 -0.02 0.06 -0.04 0.95 0.98 2pmeA1 VAL 557 H 0.00 0.31 -0.40 -0.55 8.24 7.61 2pmeA1 VAL 557 HA -0.06 0.11 0.79 -0.75 4.13 4.22 2pmeA1 VAL 557 HB -0.06 0.08 0.02 -0.04 2.12 2.12 2pmeA1 VAL 557 HG13 -0.26 -0.00 -0.10 -0.04 0.97 0.57 2pmeA1 VAL 557 HG23 -0.09 -0.04 -0.19 -0.04 0.95 0.60 2pmeA1 ALA 558 H -0.00 0.28 0.01 -0.55 8.40 8.14 2pmeA1 ALA 558 HA -0.13 0.05 0.37 -0.75 4.34 3.87 2pmeA1 ALA 558 HB3 0.03 0.02 -0.04 -0.04 1.41 1.39 2pmeA1 PRO 559 HA -0.03 -0.03 0.20 -0.51 4.44 4.07 2pmeA1 PRO 559 HB2 -0.38 -0.09 0.04 -0.04 2.28 1.81 2pmeA1 PRO 559 HB3 -0.02 -0.07 0.09 -0.04 2.02 1.98 2pmeA1 PRO 559 HG2 -0.06 0.19 0.09 -0.04 2.03 2.21 2pmeA1 PRO 559 HG3 -0.07 -0.03 0.14 -0.04 2.03 2.03 2pmeA1 PRO 559 HD2 0.02 0.20 0.10 -0.04 3.68 3.96 2pmeA1 PRO 559 HD3 -0.24 0.10 0.20 -0.04 3.65 3.67 2pmeA1 PHE 560 H -0.51 0.19 -0.17 -0.55 8.34 7.30 2pmeA1 PHE 560 HA 0.03 0.18 0.36 -0.75 4.62 4.45 2pmeA1 PHE 560 HB2 0.05 -0.04 -0.39 -0.04 3.15 2.73 2pmeA1 PHE 560 HB3 0.01 0.07 -0.07 -0.04 3.06 3.03 2pmeA1 PHE 560 HD2 0.04 0.17 -0.29 -0.04 7.28 7.16 2pmeA1 PHE 560 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.25 2pmeA1 PHE 560 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.18 2pmeA1 LYS 561 H 0.23 0.14 0.11 -0.55 8.42 8.35 2pmeA1 LYS 561 HA 0.09 0.03 0.35 -0.75 4.32 4.04 2pmeA1 LYS 561 HB2 0.21 0.04 0.13 -0.04 1.87 2.21 2pmeA1 LYS 561 HB3 0.27 -0.05 0.06 -0.04 1.79 2.02 2pmeA1 LYS 561 HG2 0.12 0.25 0.14 -0.04 1.46 1.93 2pmeA1 LYS 561 HG3 0.13 -0.04 0.11 -0.04 1.46 1.63 2pmeA1 LYS 561 HD2 0.15 -0.16 0.13 -0.04 1.69 1.76 2pmeA1 LYS 561 HD3 0.17 -0.04 0.03 -0.04 1.68 1.80 2pmeA1 LYS 561 HE2 0.10 0.14 -0.06 -0.04 2.99 3.13 2pmeA1 LYS 561 HE3 0.09 -0.01 0.06 -0.04 2.99 3.09 2pmeA1 CYS 562 H 0.34 0.53 0.10 -0.55 8.50 8.92 2pmeA1 CYS 562 HA 0.28 0.26 0.87 -0.75 4.58 5.23 2pmeA1 CYS 562 HB2 0.23 0.03 -0.27 -0.04 2.97 2.92 2pmeA1 CYS 562 HB3 0.22 0.02 -0.13 -0.04 2.97 3.04 2pmeA1 SER 563 H 0.23 0.23 0.03 -0.55 8.46 8.41 2pmeA1 SER 563 HA 0.22 0.12 0.85 -0.75 4.49 4.94 2pmeA1 SER 563 HB2 0.39 0.07 -0.12 -0.04 3.95 4.25 2pmeA1 SER 563 HB3 0.21 0.02 0.12 -0.04 3.93 4.24 2pmeA1 VAL 564 H 0.09 0.22 0.11 -0.55 8.24 8.11 2pmeA1 VAL 564 HA 0.05 0.24 0.83 -0.75 4.13 4.51 2pmeA1 VAL 564 HB 0.02 0.03 0.05 -0.04 2.12 2.19 2pmeA1 VAL 564 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2pmeA1 VAL 564 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 2pmeA1 LEU 565 H -0.00 0.62 0.38 -0.55 8.37 8.82 2pmeA1 LEU 565 HA -0.09 0.33 1.06 -0.75 4.35 4.90 2pmeA1 LEU 565 HB2 -0.11 -0.15 0.15 -0.04 1.64 1.49 2pmeA1 LEU 565 HB3 -0.16 0.02 -0.05 -0.04 1.64 1.41 2pmeA1 LEU 565 HG -0.39 0.05 -0.25 -0.04 1.64 1.01 2pmeA1 LEU 565 HD13 -0.80 -0.02 -0.13 -0.04 0.93 -0.06 2pmeA1 LEU 565 HD23 -0.18 0.07 -0.28 -0.04 0.89 0.47 2pmeA1 PRO 566 HA -0.17 0.13 0.92 -0.51 4.44 4.81 2pmeA1 PRO 566 HB2 -0.24 0.22 -0.03 -0.04 2.28 2.18 2pmeA1 PRO 566 HB3 -0.05 -0.06 0.07 -0.04 2.02 1.94 2pmeA1 PRO 566 HG2 -0.09 0.08 0.06 -0.04 2.03 2.04 2pmeA1 PRO 566 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.96 2pmeA1 PRO 566 HD2 -0.07 0.34 0.30 -0.04 3.68 4.21 2pmeA1 PRO 566 HD3 -0.04 0.08 -0.06 -0.04 3.65 3.59 2pmeA1 LEU 567 H -0.42 0.41 0.27 -0.55 8.37 8.09 2pmeA1 LEU 567 HA -0.20 0.09 0.46 -0.75 4.35 3.95 2pmeA1 LEU 567 HB2 -0.67 -0.09 0.24 -0.04 1.64 1.08 2pmeA1 LEU 567 HB3 -0.29 -0.02 0.03 -0.04 1.64 1.31 2pmeA1 LEU 567 HG -0.18 0.12 0.03 -0.04 1.64 1.57 2pmeA1 LEU 567 HD13 -0.08 -0.05 0.08 -0.04 0.93 0.85 2pmeA1 LEU 567 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2pmeA1 SER 568 H -0.99 0.05 0.02 -0.55 8.46 7.00 2pmeA1 SER 568 HA -0.19 0.16 0.77 -0.75 4.49 4.48 2pmeA1 SER 568 HB2 -0.79 0.04 0.06 -0.04 3.95 3.21 2pmeA1 SER 568 HB3 -0.09 -0.19 0.07 -0.04 3.93 3.67 2pmeA1 GLN 569 H -0.08 0.17 0.16 -0.55 8.47 8.17 2pmeA1 GLN 569 HA -0.06 0.18 0.56 -0.75 4.36 4.29 2pmeA1 GLN 569 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.03 2pmeA1 GLN 569 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2pmeA1 GLN 569 HG2 -0.04 0.11 0.03 -0.04 2.40 2.47 2pmeA1 GLN 569 HG3 -0.05 -0.03 0.11 -0.04 2.39 2.38 2pmeA1 GLN 569 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2pmeA1 GLN 569 HE22 -0.02 0.09 -0.01 -0.04 7.69 7.71 2pmeA1 ASN 570 H -0.04 -0.13 -0.35 -0.55 8.53 7.47 2pmeA1 ASN 570 HA 0.07 0.09 0.20 -0.75 4.76 4.37 2pmeA1 ASN 570 HB2 0.11 0.06 0.08 -0.04 2.88 3.09 2pmeA1 ASN 570 HB3 0.13 -0.03 0.03 -0.04 2.79 2.88 2pmeA1 ASN 570 HD21 0.15 0.00 0.04 -0.04 7.03 7.18 2pmeA1 ASN 570 HD22 0.12 0.09 0.05 -0.04 7.74 7.97 2pmeA1 GLN 571 H 0.11 0.11 0.14 -0.55 8.47 8.28 2pmeA1 GLN 571 HA 0.09 0.19 0.35 -0.75 4.36 4.24 2pmeA1 GLN 571 HB2 0.06 0.06 -0.00 -0.04 2.15 2.23 2pmeA1 GLN 571 HB3 0.06 0.09 0.11 -0.04 2.02 2.23 2pmeA1 GLN 571 HG2 0.10 -0.17 0.20 -0.04 2.40 2.49 2pmeA1 GLN 571 HG3 0.06 0.08 0.08 -0.04 2.39 2.57 2pmeA1 GLN 571 HE21 0.04 0.04 0.03 -0.04 6.97 7.04 2pmeA1 GLN 571 HE22 0.04 0.04 0.04 -0.04 7.69 7.77 2pmeA1 GLU 572 H 0.12 0.12 0.07 -0.55 8.60 8.36 2pmeA1 GLU 572 HA 0.05 0.08 0.24 -0.75 4.29 3.91 2pmeA1 GLU 572 HB2 -0.03 0.00 -0.06 -0.04 2.09 1.96 2pmeA1 GLU 572 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 2pmeA1 GLU 572 HG2 0.05 0.07 0.06 -0.04 2.34 2.49 2pmeA1 GLU 572 HG3 0.09 -0.15 0.14 -0.04 2.34 2.38 2pmeA1 PHE 573 H 0.30 -0.02 -1.51 -0.55 8.34 6.55 2pmeA1 PHE 573 HA 0.16 0.06 0.60 -0.75 4.62 4.69 2pmeA1 PHE 573 HB2 0.02 0.34 -0.08 -0.04 3.15 3.39 2pmeA1 PHE 573 HB3 0.00 0.00 -0.07 -0.04 3.06 2.96 2pmeA1 PHE 573 HD2 -0.03 -0.03 -0.13 -0.04 7.28 7.05 2pmeA1 PHE 573 HE2 -0.09 0.06 -0.21 -0.04 7.38 7.10 2pmeA1 PHE 573 HZ -0.64 -0.13 -0.26 -0.04 7.32 6.25 2pmeA1 MET 574 H 0.17 0.85 0.33 -0.55 8.47 9.27 2pmeA1 MET 574 HA 0.10 -0.00 0.42 -0.75 4.52 4.29 2pmeA1 MET 574 HB2 0.05 0.03 0.12 -0.04 2.15 2.31 2pmeA1 MET 574 HB3 0.04 -0.05 0.06 -0.04 2.03 2.04 2pmeA1 MET 574 HG2 0.08 0.05 0.14 -0.04 2.63 2.86 2pmeA1 MET 574 HG3 0.04 -0.04 0.04 -0.04 2.56 2.57 2pmeA1 MET 574 HE3 0.03 -0.02 0.02 -0.04 2.10 2.08 2pmeA1 PRO 575 HA -0.06 0.06 0.49 -0.51 4.44 4.41 2pmeA1 PRO 575 HB2 -0.29 0.10 -0.08 -0.04 2.28 1.98 2pmeA1 PRO 575 HB3 -0.15 0.02 0.04 -0.04 2.02 1.88 2pmeA1 PRO 575 HG2 -0.04 0.05 -0.05 -0.04 2.03 1.96 2pmeA1 PRO 575 HG3 -0.03 0.00 -0.05 -0.04 2.03 1.91 2pmeA1 PRO 575 HD2 0.08 0.17 -0.79 -0.04 3.68 3.11 2pmeA1 PRO 575 HD3 0.05 0.19 -0.01 -0.04 3.65 3.85 2pmeA1 PHE 576 H 0.15 0.31 -0.30 -0.55 8.34 7.95 2pmeA1 PHE 576 HA -0.07 0.09 0.60 -0.75 4.62 4.49 2pmeA1 PHE 576 HB2 -0.04 0.10 0.18 -0.04 3.15 3.35 2pmeA1 PHE 576 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.87 2pmeA1 PHE 576 HD2 -0.17 0.06 0.05 -0.04 7.28 7.18 2pmeA1 PHE 576 HE2 -0.38 -0.02 0.03 -0.04 7.38 6.96 2pmeA1 PHE 576 HZ -1.37 0.08 0.06 -0.04 7.32 6.05 2pmeA1 VAL 577 H 0.19 0.78 0.12 -0.55 8.24 8.78 2pmeA1 VAL 577 HA 0.08 0.00 0.42 -0.75 4.13 3.87 2pmeA1 VAL 577 HB 0.08 0.04 0.12 -0.04 2.12 2.32 2pmeA1 VAL 577 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 2pmeA1 VAL 577 HG23 0.11 0.02 -0.03 -0.04 0.95 1.01 2pmeA1 LYS 578 H 0.04 0.74 -0.20 -0.55 8.42 8.44 2pmeA1 LYS 578 HA 0.02 -0.00 0.34 -0.75 4.32 3.92 2pmeA1 LYS 578 HB2 0.01 0.27 0.16 -0.04 1.87 2.27 2pmeA1 LYS 578 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 2pmeA1 LYS 578 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.31 2pmeA1 LYS 578 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2pmeA1 LYS 578 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2pmeA1 LYS 578 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2pmeA1 LYS 578 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2pmeA1 LYS 578 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2pmeA1 GLU 579 H -0.04 0.47 -0.21 -0.55 8.60 8.27 2pmeA1 GLU 579 HA -0.03 0.00 0.40 -0.75 4.29 3.92 2pmeA1 GLU 579 HB2 -0.09 0.01 0.14 -0.04 2.09 2.10 2pmeA1 GLU 579 HB3 -0.09 0.11 0.16 -0.04 1.99 2.14 2pmeA1 GLU 579 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.19 2pmeA1 GLU 579 HG3 -0.03 0.00 -0.24 -0.04 2.34 2.04 2pmeA1 LEU 580 H 0.01 0.51 -0.32 -0.55 8.37 8.01 2pmeA1 LEU 580 HA -0.03 0.04 0.43 -0.75 4.35 4.03 2pmeA1 LEU 580 HB2 0.03 0.23 0.13 -0.04 1.64 1.98 2pmeA1 LEU 580 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 2pmeA1 LEU 580 HG -0.00 0.03 -0.01 -0.04 1.64 1.62 2pmeA1 LEU 580 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.76 2pmeA1 LEU 580 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 2pmeA1 SER 581 H -0.02 0.59 -0.12 -0.55 8.46 8.36 2pmeA1 SER 581 HA -0.41 -0.01 0.36 -0.75 4.49 3.68 2pmeA1 SER 581 HB2 0.06 0.05 0.11 -0.04 3.95 4.14 2pmeA1 SER 581 HB3 0.06 0.13 0.14 -0.04 3.93 4.22 2pmeA1 GLU 582 H 0.01 0.48 -0.18 -0.55 8.60 8.36 2pmeA1 GLU 582 HA 0.06 0.02 0.36 -0.75 4.29 3.98 2pmeA1 GLU 582 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 2pmeA1 GLU 582 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2pmeA1 GLU 582 HG2 0.03 -0.04 0.00 -0.04 2.34 2.29 2pmeA1 GLU 582 HG3 0.02 0.27 0.08 -0.04 2.34 2.67 2pmeA1 ALA 583 H -0.00 0.55 -0.15 -0.55 8.40 8.26 2pmeA1 ALA 583 HA 0.11 0.02 0.47 -0.75 4.34 4.19 2pmeA1 ALA 583 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 2pmeA1 LEU 584 H -0.08 0.64 -0.14 -0.55 8.37 8.24 2pmeA1 LEU 584 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 2pmeA1 LEU 584 HB2 -0.46 0.16 0.18 -0.04 1.64 1.48 2pmeA1 LEU 584 HB3 -0.19 0.14 -0.06 -0.04 1.64 1.49 2pmeA1 LEU 584 HG -0.04 0.02 -0.12 -0.04 1.64 1.45 2pmeA1 LEU 584 HD13 -0.11 -0.00 -0.07 -0.04 0.93 0.71 2pmeA1 LEU 584 HD23 -0.33 -0.02 -0.20 -0.04 0.89 0.30 2pmeA1 THR 585 H 0.11 0.56 -0.11 -0.55 8.28 8.29 2pmeA1 THR 585 HA 0.17 0.03 0.35 -0.75 4.39 4.19 2pmeA1 THR 585 HB 0.10 0.08 0.09 -0.04 4.32 4.55 2pmeA1 THR 585 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.19 2pmeA1 ARG 586 H 0.10 0.53 -0.22 -0.55 8.46 8.32 2pmeA1 ARG 586 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2pmeA1 ARG 586 HB2 0.07 0.21 0.23 -0.04 1.90 2.37 2pmeA1 ARG 586 HB3 0.01 0.02 -0.00 -0.04 1.80 1.79 2pmeA1 ARG 586 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 2pmeA1 ARG 586 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.66 2pmeA1 ARG 586 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 2pmeA1 ARG 586 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2pmeA1 HIS 587 H 0.22 0.33 -0.54 -0.55 8.41 7.87 2pmeA1 HIS 587 HA 0.02 0.08 0.70 -0.75 4.63 4.68 2pmeA1 HIS 587 HB2 0.02 0.08 0.13 -0.04 3.26 3.46 2pmeA1 HIS 587 HB3 0.03 -0.06 0.09 -0.04 3.20 3.22 2pmeA1 HIS 587 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.86 2pmeA1 HIS 587 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.60 2pmeA1 GLY 588 H 0.10 0.34 -0.45 -0.55 8.43 7.88 2pmeA1 GLY 588 HA2 0.08 0.02 0.27 -0.51 4.01 3.87 2pmeA1 GLY 588 HA3 0.07 0.01 0.37 -0.51 4.01 3.96 2pmeA1 VAL 589 H 0.15 0.57 -0.14 -0.55 8.24 8.27 2pmeA1 VAL 589 HA 0.14 0.17 0.84 -0.75 4.13 4.52 2pmeA1 VAL 589 HB 0.12 -0.08 0.01 -0.04 2.12 2.13 2pmeA1 VAL 589 HG13 0.16 0.00 -0.24 -0.04 0.97 0.86 2pmeA1 VAL 589 HG23 0.11 0.03 -0.20 -0.04 0.95 0.84 2pmeA1 SER 590 H 0.14 0.23 0.13 -0.55 8.46 8.42 2pmeA1 SER 590 HA 0.07 0.05 0.45 -0.75 4.49 4.31 2pmeA1 SER 590 HB2 0.21 -0.36 0.19 -0.04 3.95 3.94 2pmeA1 SER 590 HB3 0.11 0.10 0.15 -0.04 3.93 4.24 2pmeA1 HIS 591 H -0.24 0.26 0.26 -0.55 8.41 8.14 2pmeA1 HIS 591 HA 0.18 0.34 0.65 -0.75 4.63 5.05 2pmeA1 HIS 591 HB2 0.05 -0.13 -0.09 -0.04 3.26 3.06 2pmeA1 HIS 591 HB3 0.09 0.05 -0.26 -0.04 3.20 3.04 2pmeA1 HIS 591 HD2 -0.02 -0.10 -0.23 -0.04 6.97 6.57 2pmeA1 HIS 591 HE1 0.02 -0.00 0.03 -0.04 7.75 7.76 2pmeA1 LYS 592 H 0.03 0.37 0.20 -0.55 8.42 8.46 2pmeA1 LYS 592 HA -0.26 0.08 0.61 -0.75 4.32 3.99 2pmeA1 LYS 592 HB2 -0.92 0.10 -0.05 -0.04 1.87 0.96 2pmeA1 LYS 592 HB3 -1.17 0.01 -0.01 -0.04 1.79 0.58 2pmeA1 LYS 592 HG2 -0.18 -0.04 -0.37 -0.04 1.46 0.83 2pmeA1 LYS 592 HG3 -0.21 0.00 -0.04 -0.04 1.46 1.16 2pmeA1 LYS 592 HD2 -0.37 0.02 -0.03 -0.04 1.69 1.27 2pmeA1 LYS 592 HD3 -0.25 -0.01 -0.08 -0.04 1.68 1.30 2pmeA1 LYS 592 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.80 2pmeA1 LYS 592 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 2pmeA1 VAL 593 H -0.05 0.15 0.10 -0.55 8.24 7.90 2pmeA1 VAL 593 HA 0.02 0.07 0.71 -0.75 4.13 4.18 2pmeA1 VAL 593 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2pmeA1 VAL 593 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 2pmeA1 VAL 593 HG23 0.06 -0.01 -0.00 -0.04 0.95 0.96 2pmeA1 ASP 594 H -0.01 0.56 0.34 -0.55 8.40 8.74 2pmeA1 ASP 594 HA -0.01 0.03 0.61 -0.75 4.63 4.50 2pmeA1 ASP 594 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 2pmeA1 ASP 594 HB3 -0.06 0.09 0.16 -0.04 2.70 2.85 2pmeA1 ASP 595 H -0.02 0.13 0.12 -0.55 8.40 8.08 2pmeA1 ASP 595 HA -0.04 0.25 0.84 -0.75 4.63 4.93 2pmeA1 ASP 595 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 2pmeA1 ASP 595 HB3 -0.02 0.04 -0.15 -0.04 2.70 2.53 2pmeA1 SER 596 H -0.03 0.07 -0.08 -0.55 8.46 7.88 2pmeA1 SER 596 HA -0.01 0.14 0.57 -0.75 4.49 4.44 2pmeA1 SER 596 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 2pmeA1 SER 596 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2pmeA1 SER 597 H -0.01 0.15 0.13 -0.55 8.46 8.19 2pmeA1 SER 597 HA -0.02 0.17 0.83 -0.75 4.49 4.72 2pmeA1 SER 597 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2pmeA1 SER 597 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2pmeA1 GLY 598 H -0.01 0.31 0.18 -0.55 8.43 8.35 2pmeA1 GLY 598 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 2pmeA1 GLY 598 HA3 -0.00 0.16 0.62 -0.51 4.01 4.28 2pmeA1 SER 599 H 0.01 0.13 0.12 -0.55 8.46 8.17 2pmeA1 SER 599 HA 0.01 0.13 0.50 -0.75 4.49 4.38 2pmeA1 SER 599 HB2 0.02 0.11 0.13 -0.04 3.95 4.17 2pmeA1 SER 599 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 2pmeA1 ILE 600 H 0.02 0.17 0.18 -0.55 8.25 8.07 2pmeA1 ILE 600 HA -0.03 0.18 0.37 -0.75 4.18 3.95 2pmeA1 ILE 600 HB 0.02 0.06 0.09 -0.04 1.89 2.03 2pmeA1 ILE 600 HG12 0.26 0.02 -0.34 -0.04 1.49 1.38 2pmeA1 ILE 600 HG13 0.03 0.03 -0.03 -0.04 1.21 1.21 2pmeA1 ILE 600 HG23 0.08 -0.01 0.08 -0.04 0.93 1.04 2pmeA1 ILE 600 HD13 0.17 0.01 -0.07 -0.04 0.88 0.95 2pmeA1 GLY 601 H 0.07 0.08 -0.10 -0.55 8.43 7.93 2pmeA1 GLY 601 HA2 0.16 0.15 0.41 -0.51 4.01 4.23 2pmeA1 GLY 601 HA3 0.07 0.08 0.25 -0.51 4.01 3.90 2pmeA1 ARG 602 H 0.04 0.02 -0.44 -0.55 8.46 7.52 2pmeA1 ARG 602 HA 0.04 0.13 0.49 -0.75 4.34 4.25 2pmeA1 ARG 602 HB2 0.02 0.03 0.05 -0.04 1.90 1.95 2pmeA1 ARG 602 HB3 0.02 0.08 0.02 -0.04 1.80 1.87 2pmeA1 ARG 602 HG2 0.02 0.10 -0.01 -0.04 1.67 1.74 2pmeA1 ARG 602 HG3 0.02 -0.12 -0.01 -0.04 1.67 1.52 2pmeA1 ARG 602 HD2 0.01 -0.23 0.09 -0.04 3.22 3.05 2pmeA1 ARG 602 HD3 0.01 0.10 0.03 -0.04 3.22 3.32 2pmeA1 ARG 603 H 0.01 0.35 -0.35 -0.55 8.46 7.91 2pmeA1 ARG 603 HA -0.01 0.08 0.51 -0.75 4.34 4.16 2pmeA1 ARG 603 HB2 -0.12 0.10 0.06 -0.04 1.90 1.89 2pmeA1 ARG 603 HB3 -0.13 -0.03 -0.08 -0.04 1.80 1.53 2pmeA1 ARG 603 HG2 -0.03 -0.07 -0.30 -0.04 1.67 1.23 2pmeA1 ARG 603 HG3 -0.04 0.19 -0.38 -0.04 1.67 1.40 2pmeA1 ARG 603 HD2 -0.07 -0.12 -0.14 -0.04 3.22 2.84 2pmeA1 ARG 603 HD3 -0.05 0.20 -0.26 -0.04 3.22 3.07 2pmeA1 TYR 604 H 0.09 0.42 -0.13 -0.55 8.29 8.12 2pmeA1 TYR 604 HA 0.02 0.07 0.48 -0.75 4.56 4.39 2pmeA1 TYR 604 HB2 0.00 0.02 0.12 -0.04 3.06 3.16 2pmeA1 TYR 604 HB3 -0.02 0.06 -0.07 -0.04 2.98 2.91 2pmeA1 TYR 604 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.02 2pmeA1 TYR 604 HE2 0.04 -0.03 -0.10 -0.04 6.85 6.72 2pmeA1 ALA 605 H 0.10 0.27 -0.39 -0.55 8.40 7.84 2pmeA1 ALA 605 HA 0.05 0.09 0.49 -0.75 4.34 4.22 2pmeA1 ALA 605 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2pmeA1 ARG 606 H 0.06 0.22 -0.49 -0.55 8.46 7.69 2pmeA1 ARG 606 HA 0.07 0.08 0.52 -0.75 4.34 4.26 2pmeA1 ARG 606 HB2 0.04 0.18 0.14 -0.04 1.90 2.22 2pmeA1 ARG 606 HB3 0.06 -0.03 -0.00 -0.04 1.80 1.79 2pmeA1 ARG 606 HG2 0.05 -0.02 0.02 -0.04 1.67 1.67 2pmeA1 ARG 606 HG3 0.03 0.30 0.12 -0.04 1.67 2.08 2pmeA1 ARG 606 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2pmeA1 ARG 606 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 2pmeA1 THR 607 H 0.08 0.33 -0.14 -0.55 8.28 8.01 2pmeA1 THR 607 HA 0.09 0.04 0.41 -0.75 4.39 4.18 2pmeA1 THR 607 HB 0.10 0.02 -0.02 -0.04 4.32 4.39 2pmeA1 THR 607 HG23 0.07 0.04 -0.00 -0.04 1.22 1.28 2pmeA1 ASP 608 H 0.10 0.41 -0.29 -0.55 8.40 8.08 2pmeA1 ASP 608 HA 0.09 0.13 0.50 -0.75 4.63 4.59 2pmeA1 ASP 608 HB2 0.06 0.06 0.16 -0.04 2.71 2.95 2pmeA1 ASP 608 HB3 0.08 -0.04 0.03 -0.04 2.70 2.73 2pmeA1 GLU 609 H 0.12 0.29 -0.31 -0.55 8.60 8.15 2pmeA1 GLU 609 HA 0.11 0.09 0.31 -0.75 4.29 4.05 2pmeA1 GLU 609 HB2 0.10 0.16 0.25 -0.04 2.09 2.57 2pmeA1 GLU 609 HB3 0.16 0.08 0.10 -0.04 1.99 2.29 2pmeA1 GLU 609 HG2 0.22 -0.04 -0.05 -0.04 2.34 2.42 2pmeA1 GLU 609 HG3 0.10 -0.03 0.05 -0.04 2.34 2.42 2pmeA1 ILE 610 H 0.19 0.26 -0.37 -0.55 8.25 7.77 2pmeA1 ILE 610 HA 0.69 0.13 0.76 -0.75 4.18 5.00 2pmeA1 ILE 610 HB 0.04 -0.05 0.13 -0.04 1.89 1.97 2pmeA1 ILE 610 HG12 0.09 0.11 0.09 -0.04 1.49 1.74 2pmeA1 ILE 610 HG13 -0.01 0.05 -0.16 -0.04 1.21 1.04 2pmeA1 ILE 610 HG23 0.11 -0.00 -0.05 -0.04 0.93 0.95 2pmeA1 ILE 610 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.82 2pmeA1 GLY 611 H 0.23 0.26 -0.40 -0.55 8.43 7.97 2pmeA1 GLY 611 HA2 0.17 0.24 0.40 -0.51 4.01 4.31 2pmeA1 GLY 611 HA3 0.43 -0.03 0.37 -0.51 4.01 4.27 2pmeA1 VAL 612 H 0.02 0.46 0.04 -0.55 8.24 8.21 2pmeA1 VAL 612 HA -0.18 0.12 0.47 -0.75 4.13 3.79 2pmeA1 VAL 612 HB -0.00 -0.09 -0.07 -0.04 2.12 1.91 2pmeA1 VAL 612 HG13 0.01 0.05 -0.32 -0.04 0.97 0.67 2pmeA1 VAL 612 HG23 -0.48 -0.01 -0.04 -0.04 0.95 0.38 2pmeA1 ALA 613 H -0.10 0.22 0.22 -0.55 8.40 8.20 2pmeA1 ALA 613 HA -0.28 0.03 0.28 -0.75 4.34 3.62 2pmeA1 ALA 613 HB3 -0.47 0.03 0.18 -0.04 1.41 1.11 2pmeA1 PHE 614 H 0.03 0.59 0.25 -0.55 8.34 8.66 2pmeA1 PHE 614 HA -0.02 0.24 1.06 -0.75 4.62 5.15 2pmeA1 PHE 614 HB2 0.08 -0.00 0.03 -0.04 3.15 3.22 2pmeA1 PHE 614 HB3 0.07 -0.09 0.12 -0.04 3.06 3.12 2pmeA1 PHE 614 HD2 -0.00 0.06 0.02 -0.04 7.28 7.32 2pmeA1 PHE 614 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 2pmeA1 PHE 614 HZ 0.09 0.11 -0.10 -0.04 7.32 7.39 2pmeA1 GLY 615 H 0.25 0.41 0.28 -0.55 8.43 8.83 2pmeA1 GLY 615 HA2 0.27 0.09 0.84 -0.51 4.01 4.70 2pmeA1 GLY 615 HA3 0.46 0.03 0.27 -0.51 4.01 4.26 2pmeA1 VAL 616 H 0.17 0.54 0.14 -0.55 8.24 8.54 2pmeA1 VAL 616 HA 0.10 0.43 1.09 -0.75 4.13 5.00 2pmeA1 VAL 616 HB 0.05 -0.07 0.04 -0.04 2.12 2.10 2pmeA1 VAL 616 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 2pmeA1 VAL 616 HG23 0.04 -0.00 -0.26 -0.04 0.95 0.68 2pmeA1 THR 617 H 0.11 0.52 0.24 -0.55 8.28 8.60 2pmeA1 THR 617 HA 0.03 0.08 1.03 -0.75 4.39 4.78 2pmeA1 THR 617 HB 0.12 0.02 0.04 -0.04 4.32 4.47 2pmeA1 THR 617 HG23 0.22 -0.00 0.02 -0.04 1.22 1.42 2pmeA1 ILE 618 H -0.02 0.95 0.32 -0.55 8.25 8.95 2pmeA1 ILE 618 HA -0.01 0.11 0.99 -0.75 4.18 4.51 2pmeA1 ILE 618 HB 0.04 -0.02 0.15 -0.04 1.89 2.02 2pmeA1 ILE 618 HG12 0.01 0.03 -0.15 -0.04 1.49 1.33 2pmeA1 ILE 618 HG13 0.02 0.00 -0.31 -0.04 1.21 0.88 2pmeA1 ILE 618 HG23 0.17 -0.01 -0.11 -0.04 0.93 0.95 2pmeA1 ILE 618 HD13 0.08 0.00 -0.17 -0.04 0.88 0.75 2pmeA1 ASP 619 H -0.01 0.19 0.17 -0.55 8.40 8.21 2pmeA1 ASP 619 HA -0.14 0.17 0.91 -0.75 4.63 4.81 2pmeA1 ASP 619 HB2 0.09 -0.18 0.24 -0.04 2.71 2.81 2pmeA1 ASP 619 HB3 0.02 0.11 0.06 -0.04 2.70 2.85 2pmeA1 PHE 620 H 0.15 0.19 0.20 -0.55 8.34 8.33 2pmeA1 PHE 620 HA 0.28 0.11 0.39 -0.75 4.62 4.65 2pmeA1 PHE 620 HB2 0.09 0.02 0.16 -0.04 3.15 3.38 2pmeA1 PHE 620 HB3 0.09 0.04 0.06 -0.04 3.06 3.21 2pmeA1 PHE 620 HD2 0.17 0.01 0.07 -0.04 7.28 7.49 2pmeA1 PHE 620 HE2 0.15 0.02 0.01 -0.04 7.38 7.51 2pmeA1 PHE 620 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2pmeA1 ASP 621 H 0.16 0.09 -0.07 -0.55 8.40 8.04 2pmeA1 ASP 621 HA 0.06 -0.07 0.49 -0.75 4.63 4.35 2pmeA1 ASP 621 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 2pmeA1 ASP 621 HB3 0.04 0.12 0.04 -0.04 2.70 2.86 2pmeA1 THR 622 H -0.01 0.03 -0.47 -0.55 8.28 7.28 2pmeA1 THR 622 HA -0.09 0.17 0.41 -0.75 4.39 4.12 2pmeA1 THR 622 HB -0.18 0.10 0.02 -0.04 4.32 4.23 2pmeA1 THR 622 HG23 -0.24 -0.01 -0.22 -0.04 1.22 0.72 2pmeA1 VAL 623 H -0.24 0.10 -0.31 -0.55 8.24 7.23 2pmeA1 VAL 623 HA -0.85 0.15 0.62 -0.75 4.13 3.31 2pmeA1 VAL 623 HB -0.44 -0.06 0.11 -0.04 2.12 1.69 2pmeA1 VAL 623 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 2pmeA1 VAL 623 HG23 -1.29 -0.01 -0.12 -0.04 0.95 -0.51 2pmeA1 ASN 624 H -0.02 0.46 0.13 -0.55 8.53 8.55 2pmeA1 ASN 624 HA 0.04 0.07 0.42 -0.75 4.76 4.54 2pmeA1 ASN 624 HB2 0.04 -0.11 0.15 -0.04 2.88 2.92 2pmeA1 ASN 624 HB3 0.02 -0.02 0.00 -0.04 2.79 2.76 2pmeA1 ASN 624 HD21 0.10 -0.06 0.02 -0.04 7.03 7.05 2pmeA1 ASN 624 HD22 0.08 -0.04 -0.02 -0.04 7.74 7.72 2pmeA1 LYS 625 H 0.01 -0.04 0.09 -0.55 8.42 7.92 2pmeA1 LYS 625 HA -0.03 -0.04 0.36 -0.75 4.32 3.85 2pmeA1 LYS 625 HB2 0.01 -0.04 0.21 -0.04 1.87 2.01 2pmeA1 LYS 625 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 2pmeA1 LYS 625 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2pmeA1 LYS 625 HG3 0.02 -0.08 0.05 -0.04 1.46 1.41 2pmeA1 LYS 625 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 2pmeA1 LYS 625 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2pmeA1 LYS 625 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2pmeA1 LYS 625 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2pmeA1 THR 626 H -0.07 -0.03 0.15 -0.55 8.28 7.78 2pmeA1 THR 626 HA -0.25 0.27 -0.28 -0.75 4.39 3.37 2pmeA1 THR 626 HB -0.06 -0.03 0.08 -0.04 4.32 4.26 2pmeA1 THR 626 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 2pmeA1 PRO 627 HA -0.13 0.09 0.85 -0.51 4.44 4.74 2pmeA1 PRO 627 HB2 -0.03 0.00 0.05 -0.04 2.28 2.27 2pmeA1 PRO 627 HB3 -0.04 0.01 0.10 -0.04 2.02 2.06 2pmeA1 PRO 627 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2pmeA1 PRO 627 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 2pmeA1 PRO 627 HD2 -0.08 0.13 -0.18 -0.04 3.68 3.51 2pmeA1 PRO 627 HD3 -0.07 -0.04 0.13 -0.04 3.65 3.64 2pmeA1 HIS 628 H -0.07 0.11 0.04 -0.55 8.41 7.95 2pmeA1 HIS 628 HA -0.04 0.26 0.16 -0.75 4.63 4.25 2pmeA1 HIS 628 HB2 0.15 -0.19 0.20 -0.04 3.26 3.39 2pmeA1 HIS 628 HB3 0.01 0.05 0.06 -0.04 3.20 3.28 2pmeA1 HIS 628 HD2 0.13 -0.13 0.10 -0.04 6.97 7.02 2pmeA1 HIS 628 HE1 0.16 0.14 0.05 -0.04 7.75 8.06 2pmeA1 THR 629 H -0.02 0.32 0.24 -0.55 8.28 8.28 2pmeA1 THR 629 HA -0.01 0.00 1.04 -0.75 4.39 4.67 2pmeA1 THR 629 HB -0.05 0.03 -0.26 -0.04 4.32 4.00 2pmeA1 THR 629 HG23 0.00 0.06 -0.26 -0.04 1.22 0.98 2pmeA1 ALA 630 H -0.07 0.60 0.30 -0.55 8.40 8.68 2pmeA1 ALA 630 HA -0.11 0.10 0.93 -0.75 4.34 4.51 2pmeA1 ALA 630 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.31 2pmeA1 THR 631 H -0.12 0.36 0.28 -0.55 8.28 8.24 2pmeA1 THR 631 HA -0.21 0.33 1.15 -0.75 4.39 4.90 2pmeA1 THR 631 HB -0.78 0.01 -0.02 -0.04 4.32 3.49 2pmeA1 THR 631 HG23 -0.14 -0.05 0.12 -0.04 1.22 1.10 2pmeA1 LEU 632 H -0.01 0.48 0.27 -0.55 8.37 8.56 2pmeA1 LEU 632 HA 0.09 0.35 1.13 -0.75 4.35 5.16 2pmeA1 LEU 632 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.49 2pmeA1 LEU 632 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 2pmeA1 LEU 632 HG 0.44 0.02 -0.37 -0.04 1.64 1.69 2pmeA1 LEU 632 HD13 0.07 0.06 -0.05 -0.04 0.93 0.97 2pmeA1 LEU 632 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2pmeA1 ARG 633 H 0.10 0.70 0.37 -0.55 8.46 9.08 2pmeA1 ARG 633 HA 0.06 0.27 0.99 -0.75 4.34 4.91 2pmeA1 ARG 633 HB2 -0.26 -0.11 -0.10 -0.04 1.90 1.40 2pmeA1 ARG 633 HB3 -0.35 -0.04 -0.06 -0.04 1.80 1.31 2pmeA1 ARG 633 HG2 -0.28 0.13 -0.16 -0.04 1.67 1.32 2pmeA1 ARG 633 HG3 -0.19 0.00 -0.23 -0.04 1.67 1.21 2pmeA1 ARG 633 HD2 -0.39 0.02 -0.08 -0.04 3.22 2.74 2pmeA1 ARG 633 HD3 -1.19 -0.13 -0.13 -0.04 3.22 1.73 2pmeA1 ASP 634 H -0.41 0.56 0.17 -0.55 8.40 8.17 2pmeA1 ASP 634 HA -0.33 0.23 0.91 -0.75 4.63 4.69 2pmeA1 ASP 634 HB2 -2.95 0.05 0.03 -0.04 2.71 -0.20 2pmeA1 ASP 634 HB3 -1.13 -0.13 0.11 -0.04 2.70 1.51 2pmeA1 ARG 635 H -0.33 0.43 0.27 -0.55 8.46 8.27 2pmeA1 ARG 635 HA -0.24 0.05 0.31 -0.75 4.34 3.72 2pmeA1 ARG 635 HB2 -0.20 0.37 0.21 -0.04 1.90 2.24 2pmeA1 ARG 635 HB3 -0.20 -0.14 0.18 -0.04 1.80 1.60 2pmeA1 ARG 635 HG2 -0.16 -0.12 -0.13 -0.04 1.67 1.22 2pmeA1 ARG 635 HG3 -0.03 0.14 -0.05 -0.04 1.67 1.69 2pmeA1 ARG 635 HD2 0.10 -0.15 -0.16 -0.04 3.22 2.97 2pmeA1 ARG 635 HD3 0.31 0.05 -0.14 -0.04 3.22 3.39 2pmeA1 ASP 636 H -0.25 0.07 0.01 -0.55 8.40 7.68 2pmeA1 ASP 636 HA -0.29 0.15 0.29 -0.75 4.63 4.03 2pmeA1 ASP 636 HB2 -0.16 -0.16 0.15 -0.04 2.71 2.50 2pmeA1 ASP 636 HB3 -0.08 0.03 -0.01 -0.04 2.70 2.60 2pmeA1 SER 637 H -0.31 0.02 -0.05 -0.55 8.46 7.57 2pmeA1 SER 637 HA -0.15 0.12 0.37 -0.75 4.49 4.08 2pmeA1 SER 637 HB2 -0.06 0.02 0.06 -0.04 3.95 3.93 2pmeA1 SER 637 HB3 -0.14 0.01 0.09 -0.04 3.93 3.85 2pmeA1 MET 638 H -0.34 0.18 -0.49 -0.55 8.47 7.27 2pmeA1 MET 638 HA -0.26 0.26 0.28 -0.75 4.52 4.04 2pmeA1 MET 638 HB2 -0.24 0.11 -0.43 -0.04 2.15 1.55 2pmeA1 MET 638 HB3 -0.14 0.00 0.23 -0.04 2.03 2.08 2pmeA1 MET 638 HG2 -0.14 -0.13 0.09 -0.04 2.63 2.41 2pmeA1 MET 638 HG3 -0.22 0.08 0.03 -0.04 2.56 2.41 2pmeA1 MET 638 HE3 -0.09 -0.02 -0.04 -0.04 2.10 1.90 2pmeA1 ARG 639 H -0.16 -0.11 -0.47 -0.55 8.46 7.17 2pmeA1 ARG 639 HA 0.06 0.11 0.51 -0.75 4.34 4.26 2pmeA1 ARG 639 HB2 0.38 -0.08 -0.01 -0.04 1.90 2.15 2pmeA1 ARG 639 HB3 0.29 0.04 0.07 -0.04 1.80 2.16 2pmeA1 ARG 639 HG2 0.08 0.02 -0.01 -0.04 1.67 1.72 2pmeA1 ARG 639 HG3 0.01 0.11 -0.15 -0.04 1.67 1.60 2pmeA1 ARG 639 HD2 0.09 0.03 -0.01 -0.04 3.22 3.29 2pmeA1 ARG 639 HD3 0.21 -0.08 -0.02 -0.04 3.22 3.29 2pmeA1 GLN 640 H 0.20 0.22 0.28 -0.55 8.47 8.62 2pmeA1 GLN 640 HA 0.35 0.35 1.10 -0.75 4.36 5.40 2pmeA1 GLN 640 HB2 0.26 0.10 -0.05 -0.04 2.15 2.42 2pmeA1 GLN 640 HB3 0.17 -0.02 -0.09 -0.04 2.02 2.04 2pmeA1 GLN 640 HG2 -0.01 0.07 -0.40 -0.04 2.40 2.02 2pmeA1 GLN 640 HG3 0.06 0.01 -0.12 -0.04 2.39 2.31 2pmeA1 GLN 640 HE21 0.05 -0.09 -0.11 -0.04 6.97 6.78 2pmeA1 GLN 640 HE22 -0.00 0.06 -0.06 -0.04 7.69 7.64 2pmeA1 ILE 641 H 0.19 0.48 0.32 -0.55 8.25 8.69 2pmeA1 ILE 641 HA 0.13 0.14 0.81 -0.75 4.18 4.51 2pmeA1 ILE 641 HB -0.03 0.15 -0.08 -0.04 1.89 1.89 2pmeA1 ILE 641 HG12 -0.12 0.03 -0.08 -0.04 1.49 1.28 2pmeA1 ILE 641 HG13 -0.04 -0.21 -0.12 -0.04 1.21 0.79 2pmeA1 ILE 641 HG23 -0.20 -0.02 -0.31 -0.04 0.93 0.36 2pmeA1 ILE 641 HD13 -0.28 0.00 -0.23 -0.04 0.88 0.34 2pmeA1 ARG 642 H 0.04 0.73 0.12 -0.55 8.46 8.80 2pmeA1 ARG 642 HA -0.20 0.18 0.95 -0.75 4.34 4.51 2pmeA1 ARG 642 HB2 -0.13 -0.05 -0.20 -0.04 1.90 1.47 2pmeA1 ARG 642 HB3 0.06 0.04 0.04 -0.04 1.80 1.91 2pmeA1 ARG 642 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.43 2pmeA1 ARG 642 HG3 -0.10 0.02 -0.29 -0.04 1.67 1.26 2pmeA1 ARG 642 HD2 -0.43 0.06 -0.53 -0.04 3.22 2.28 2pmeA1 ARG 642 HD3 -1.13 -0.04 -0.20 -0.04 3.22 1.81 2pmeA1 ALA 643 H -0.13 0.70 0.28 -0.55 8.40 8.70 2pmeA1 ALA 643 HA -0.02 0.17 0.80 -0.75 4.34 4.54 2pmeA1 ALA 643 HB3 -0.39 0.01 -0.09 -0.04 1.41 0.90 2pmeA1 GLU 644 H -0.01 0.16 0.15 -0.55 8.60 8.35 2pmeA1 GLU 644 HA 0.01 0.26 0.61 -0.75 4.29 4.42 2pmeA1 GLU 644 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 2pmeA1 GLU 644 HB3 0.02 -0.04 0.18 -0.04 1.99 2.11 2pmeA1 GLU 644 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2pmeA1 GLU 644 HG3 0.03 -0.53 -0.10 -0.04 2.34 1.70 2pmeA1 ILE 645 H 0.04 0.63 0.38 -0.55 8.25 8.75 2pmeA1 ILE 645 HA -0.02 0.06 0.30 -0.75 4.18 3.76 2pmeA1 ILE 645 HB 0.04 0.02 -0.01 -0.04 1.89 1.90 2pmeA1 ILE 645 HG12 0.05 0.01 -0.02 -0.04 1.49 1.49 2pmeA1 ILE 645 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 2pmeA1 ILE 645 HG23 0.17 0.04 -0.08 -0.04 0.93 1.01 2pmeA1 ILE 645 HD13 0.12 0.00 -0.11 -0.04 0.88 0.85 2pmeA1 SER 646 H 0.03 0.07 -0.32 -0.55 8.46 7.69 2pmeA1 SER 646 HA -0.00 0.18 0.60 -0.75 4.49 4.52 2pmeA1 SER 646 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 2pmeA1 SER 646 HB3 0.03 0.00 0.04 -0.04 3.93 3.97 2pmeA1 GLU 647 H -0.02 0.26 -0.22 -0.55 8.60 8.07 2pmeA1 GLU 647 HA -0.02 0.14 0.61 -0.75 4.29 4.26 2pmeA1 GLU 647 HB2 -0.05 0.09 0.09 -0.04 2.09 2.18 2pmeA1 GLU 647 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.94 2pmeA1 GLU 647 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 2pmeA1 GLU 647 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.19 2pmeA1 LEU 648 H -0.09 0.21 -0.37 -0.55 8.37 7.57 2pmeA1 LEU 648 HA -0.17 -0.01 0.14 -0.75 4.35 3.55 2pmeA1 LEU 648 HB2 -0.08 0.17 -0.01 -0.04 1.64 1.67 2pmeA1 LEU 648 HB3 -0.09 -0.03 -0.16 -0.04 1.64 1.32 2pmeA1 LEU 648 HG -0.13 0.16 -0.26 -0.04 1.64 1.38 2pmeA1 LEU 648 HD13 -0.06 0.01 -0.20 -0.04 0.93 0.64 2pmeA1 LEU 648 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.50 2pmeA1 PRO 649 HA -0.21 0.06 0.34 -0.51 4.44 4.12 2pmeA1 PRO 649 HB2 -0.82 0.07 -0.14 -0.04 2.28 1.35 2pmeA1 PRO 649 HB3 -0.39 0.07 -0.25 -0.04 2.02 1.41 2pmeA1 PRO 649 HG2 -0.12 0.08 -0.03 -0.04 2.03 1.92 2pmeA1 PRO 649 HG3 -0.13 0.03 -0.03 -0.04 2.03 1.86 2pmeA1 PRO 649 HD2 -0.13 0.21 -0.59 -0.04 3.68 3.13 2pmeA1 PRO 649 HD3 -0.10 0.21 -0.07 -0.04 3.65 3.65 2pmeA1 SER 650 H -0.23 0.28 -0.41 -0.55 8.46 7.55 2pmeA1 SER 650 HA -0.07 0.11 0.39 -0.75 4.49 4.17 2pmeA1 SER 650 HB2 -0.03 0.14 0.12 -0.04 3.95 4.13 2pmeA1 SER 650 HB3 0.04 -0.03 0.00 -0.04 3.93 3.90 2pmeA1 ILE 651 H -0.11 0.37 -0.08 -0.55 8.25 7.88 2pmeA1 ILE 651 HA -0.03 0.05 0.39 -0.75 4.18 3.83 2pmeA1 ILE 651 HB -0.10 -0.02 -0.02 -0.04 1.89 1.70 2pmeA1 ILE 651 HG12 -0.19 0.05 0.02 -0.04 1.49 1.34 2pmeA1 ILE 651 HG13 -0.18 0.06 -0.20 -0.04 1.21 0.85 2pmeA1 ILE 651 HG23 -0.05 0.03 -0.04 -0.04 0.93 0.82 2pmeA1 ILE 651 HD13 -0.43 -0.02 -0.14 -0.04 0.88 0.25 2pmeA1 VAL 652 H -0.14 0.55 -0.24 -0.55 8.24 7.86 2pmeA1 VAL 652 HA -0.31 0.04 0.45 -0.75 4.13 3.55 2pmeA1 VAL 652 HB -0.09 0.10 0.01 -0.04 2.12 2.10 2pmeA1 VAL 652 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.70 2pmeA1 VAL 652 HG23 -0.13 0.01 -0.10 -0.04 0.95 0.69 2pmeA1 GLN 653 H -0.05 0.43 -0.26 -0.55 8.47 8.04 2pmeA1 GLN 653 HA 0.07 0.07 0.46 -0.75 4.36 4.19 2pmeA1 GLN 653 HB2 0.08 0.10 0.15 -0.04 2.15 2.44 2pmeA1 GLN 653 HB3 0.07 0.10 0.19 -0.04 2.02 2.34 2pmeA1 GLN 653 HG2 0.08 -0.10 -0.16 -0.04 2.40 2.18 2pmeA1 GLN 653 HG3 0.11 0.12 0.04 -0.04 2.39 2.61 2pmeA1 GLN 653 HE21 0.05 -0.08 0.02 -0.04 6.97 6.92 2pmeA1 GLN 653 HE22 0.08 0.04 0.02 -0.04 7.69 7.79 2pmeA1 ASP 654 H 0.00 0.46 -0.14 -0.55 8.40 8.18 2pmeA1 ASP 654 HA 0.05 -0.01 0.42 -0.75 4.63 4.33 2pmeA1 ASP 654 HB2 0.01 0.08 0.10 -0.04 2.71 2.85 2pmeA1 ASP 654 HB3 0.03 -0.15 0.00 -0.04 2.70 2.55 2pmeA1 LEU 655 H -0.05 0.40 -0.34 -0.55 8.37 7.84 2pmeA1 LEU 655 HA 0.09 0.15 0.51 -0.75 4.35 4.34 2pmeA1 LEU 655 HB2 -0.40 0.05 0.17 -0.04 1.64 1.42 2pmeA1 LEU 655 HB3 -0.27 -0.06 -0.04 -0.04 1.64 1.23 2pmeA1 LEU 655 HG -0.05 0.07 -0.07 -0.04 1.64 1.55 2pmeA1 LEU 655 HD13 -0.21 -0.04 -0.14 -0.04 0.93 0.50 2pmeA1 LEU 655 HD23 0.25 0.01 -0.23 -0.04 0.89 0.87 2pmeA1 ALA 656 H 0.09 0.38 -0.27 -0.55 8.40 8.05 2pmeA1 ALA 656 HA 0.31 -0.07 0.48 -0.75 4.34 4.31 2pmeA1 ALA 656 HB3 0.17 0.01 0.10 -0.04 1.41 1.66 2pmeA1 ASN 657 H 0.09 0.36 -0.14 -0.55 8.53 8.30 2pmeA1 ASN 657 HA 0.08 0.11 0.68 -0.75 4.76 4.87 2pmeA1 ASN 657 HB2 0.06 -0.06 0.10 -0.04 2.88 2.94 2pmeA1 ASN 657 HB3 0.06 -0.14 0.17 -0.04 2.79 2.84 2pmeA1 ASN 657 HD21 0.06 0.02 -0.02 -0.04 7.03 7.05 2pmeA1 ASN 657 HD22 0.05 -0.09 -0.01 -0.04 7.74 7.65 2pmeA1 GLY 658 H 0.06 0.09 0.10 -0.55 8.43 8.13 2pmeA1 GLY 658 HA2 0.07 0.20 0.54 -0.51 4.01 4.31 2pmeA1 GLY 658 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 2pmeA1 ASN 659 H 0.06 0.21 -0.59 -0.55 8.53 7.67 2pmeA1 ASN 659 HA 0.04 0.02 0.33 -0.75 4.76 4.39 2pmeA1 ASN 659 HB2 0.04 0.04 0.16 -0.04 2.88 3.09 2pmeA1 ASN 659 HB3 0.04 -0.05 -0.00 -0.04 2.79 2.73 2pmeA1 ASN 659 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2pmeA1 ASN 659 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 2pmeA1 ILE 660 H 0.05 0.39 -0.02 -0.55 8.25 8.12 2pmeA1 ILE 660 HA 0.04 0.16 0.90 -0.75 4.18 4.53 2pmeA1 ILE 660 HB 0.03 -0.09 0.05 -0.04 1.89 1.84 2pmeA1 ILE 660 HG12 0.04 0.02 -0.31 -0.04 1.49 1.19 2pmeA1 ILE 660 HG13 0.04 0.07 -0.48 -0.04 1.21 0.80 2pmeA1 ILE 660 HG23 0.03 0.00 -0.17 -0.04 0.93 0.74 2pmeA1 ILE 660 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 2pmeA1 THR 661 H 0.05 0.04 0.12 -0.55 8.28 7.94 2pmeA1 THR 661 HA 0.15 0.39 0.86 -0.75 4.39 5.03 2pmeA1 THR 661 HB 0.14 -0.08 0.18 -0.04 4.32 4.52 2pmeA1 THR 661 HG23 0.08 0.07 -0.07 -0.04 1.22 1.26 2pmeA1 TRP 662 H 0.34 0.25 0.17 -0.55 7.97 8.19 2pmeA1 TRP 662 HA 0.04 0.14 0.48 -0.75 4.62 4.54 2pmeA1 TRP 662 HB2 0.11 0.11 0.13 -0.04 3.23 3.54 2pmeA1 TRP 662 HB3 0.06 -0.01 0.11 -0.04 3.23 3.34 2pmeA1 TRP 662 HD1 0.03 0.01 -0.15 -0.04 7.22 7.07 2pmeA1 TRP 662 HE1 0.02 -0.00 -0.12 -0.04 10.20 10.06 2pmeA1 TRP 662 HE3 0.04 0.04 -0.05 -0.04 7.59 7.59 2pmeA1 TRP 662 HZ2 0.02 0.01 -0.44 -0.04 7.44 6.98 2pmeA1 TRP 662 HZ3 -0.05 0.03 -0.21 -0.04 7.13 6.85 2pmeA1 TRP 662 HH2 0.00 0.27 -0.22 -0.04 7.19 7.19 2pmeA1 ALA 663 H 0.17 0.12 -0.10 -0.55 8.40 8.05 2pmeA1 ALA 663 HA -0.01 0.11 0.39 -0.75 4.34 4.07 2pmeA1 ALA 663 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 2pmeA1 ASP 664 H 0.00 0.10 -0.51 -0.55 8.40 7.45 2pmeA1 ASP 664 HA -0.05 0.11 0.53 -0.75 4.63 4.46 2pmeA1 ASP 664 HB2 -0.00 0.20 0.09 -0.04 2.71 2.96 2pmeA1 ASP 664 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 2pmeA1 VAL 665 H -0.16 0.31 -0.15 -0.55 8.24 7.70 2pmeA1 VAL 665 HA -0.00 0.03 0.34 -0.75 4.13 3.74 2pmeA1 VAL 665 HB -0.79 0.10 0.13 -0.04 2.12 1.53 2pmeA1 VAL 665 HG13 -0.47 -0.00 -0.20 -0.04 0.97 0.26 2pmeA1 VAL 665 HG23 -0.09 0.04 -0.06 -0.04 0.95 0.81 2pmeA1 GLU 666 H -0.47 0.46 -0.17 -0.55 8.60 7.87 2pmeA1 GLU 666 HA -0.22 0.15 0.42 -0.75 4.29 3.89 2pmeA1 GLU 666 HB2 -0.19 0.03 0.04 -0.04 2.09 1.94 2pmeA1 GLU 666 HB3 -0.11 -0.02 -0.01 -0.04 1.99 1.81 2pmeA1 GLU 666 HG2 -0.43 0.01 -0.08 -0.04 2.34 1.80 2pmeA1 GLU 666 HG3 -0.92 0.11 -0.03 -0.04 2.34 1.46 2pmeA1 ALA 667 H -0.13 0.21 -0.44 -0.55 8.40 7.49 2pmeA1 ALA 667 HA -0.07 -0.01 0.42 -0.75 4.34 3.93 2pmeA1 ALA 667 HB3 -0.07 0.02 0.13 -0.04 1.41 1.46 2pmeA1 ARG 668 H -0.14 0.37 -0.23 -0.55 8.46 7.91 2pmeA1 ARG 668 HA -0.24 0.08 0.59 -0.75 4.34 4.02 2pmeA1 ARG 668 HB2 -0.36 0.04 0.06 -0.04 1.90 1.61 2pmeA1 ARG 668 HB3 -0.70 -0.08 0.02 -0.04 1.80 1.00 2pmeA1 ARG 668 HG2 -0.17 -0.07 -0.03 -0.04 1.67 1.36 2pmeA1 ARG 668 HG3 -0.17 -0.02 -0.07 -0.04 1.67 1.38 2pmeA1 ARG 668 HD2 -0.11 0.18 0.09 -0.04 3.22 3.34 2pmeA1 ARG 668 HD3 -0.07 -0.07 -0.13 -0.04 3.22 2.91 2pmeA1 TYR 669 H -0.07 0.46 -0.10 -0.55 8.29 8.03 2pmeA1 TYR 669 HA -0.06 0.16 1.00 -0.75 4.56 4.91 2pmeA1 TYR 669 HB2 -0.16 0.05 -0.01 -0.04 3.06 2.90 2pmeA1 TYR 669 HB3 -0.08 0.07 -0.02 -0.04 2.98 2.90 2pmeA1 TYR 669 HD2 -0.11 0.10 0.05 -0.04 7.15 7.15 2pmeA1 TYR 669 HE2 -0.06 -0.06 -0.04 -0.04 6.85 6.65 2pmeA1 PRO 670 HA 0.03 0.01 0.46 -0.51 4.44 4.43 2pmeA1 PRO 670 HB2 0.09 0.08 0.06 -0.04 2.28 2.47 2pmeA1 PRO 670 HB3 0.04 -0.02 0.15 -0.04 2.02 2.15 2pmeA1 PRO 670 HG2 0.09 0.13 0.25 -0.04 2.03 2.45 2pmeA1 PRO 670 HG3 0.07 -0.04 0.14 -0.04 2.03 2.16 2pmeA1 PRO 670 HD2 0.20 0.12 0.33 -0.04 3.68 4.29 2pmeA1 PRO 670 HD3 0.05 0.12 0.25 -0.04 3.65 4.03 2pmeA1 LEU 671 H 0.04 0.05 0.24 -0.55 8.37 8.15 2pmeA1 LEU 671 HA 0.08 0.17 0.65 -0.75 4.35 4.50 2pmeA1 LEU 671 HB2 0.03 -0.07 0.13 -0.04 1.64 1.70 2pmeA1 LEU 671 HB3 0.06 -0.02 0.11 -0.04 1.64 1.74 2pmeA1 LEU 671 HG 0.04 0.02 0.10 -0.04 1.64 1.76 2pmeA1 LEU 671 HD13 -0.01 0.02 0.08 -0.04 0.93 0.98 2pmeA1 LEU 671 HD23 0.03 -0.02 0.03 -0.04 0.89 0.88 2pmeA1 PHE 672 H 0.18 0.55 0.25 -0.55 8.34 8.78 2pmeA1 PHE 672 HA 0.03 0.09 0.74 -0.75 4.62 4.72 2pmeA1 PHE 672 HB2 0.03 0.02 -0.62 -0.04 3.15 2.54 2pmeA1 PHE 672 HB3 0.05 -0.05 -0.41 -0.04 3.06 2.60 2pmeA1 PHE 672 HD2 0.03 0.03 -0.24 -0.04 7.28 7.06 2pmeA1 PHE 672 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 2pmeA1 PHE 672 HZ 0.03 -0.09 -0.05 -0.04 7.32 7.17 2pmeA1 GLU 673 H -0.66 0.23 0.11 -0.55 8.60 7.74 2pmeA1 GLU 673 HA -0.02 0.18 0.95 -0.75 4.29 4.64 2pmeA1 GLY 674 H -0.01 0.16 0.04 -0.55 8.43 8.08 2pmeA1 GLY 674 HA2 0.02 0.05 0.17 -0.51 4.01 3.74 2pmeA1 GLY 674 HA3 -0.02 0.07 0.13 -0.51 4.01 3.67