============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 5 1.040 11.577 -49.424 42.537 -99.200 -91.000 TRP6 5 1.020 11.815 -47.073 42.309 -99.200 -91.000 PHE 6 1.000 9.159 -43.865 36.563 -99.200 -91.000 HIS 7 0.900 4.815 -50.307 37.112 -99.200 -91.000 PHE 28 1.000 7.902 -49.736 46.654 -99.200 -91.000 HIS 52 0.900 -3.370 -43.483 43.723 -99.200 -91.000 TYR 61 0.840 14.160 -29.475 47.361 -99.200 -91.000 TYR 62 0.840 13.329 -36.549 41.984 -99.200 -91.000 TYR 65 0.840 0.938 -33.107 50.509 -99.200 -91.000 PHE 70 1.000 13.838 -38.883 50.592 -99.200 -91.000 TYR 79 0.840 14.745 -41.797 54.919 -99.200 -91.000 TYR 80 0.840 10.189 -42.117 52.887 -99.200 -91.000 HIS 83 0.900 15.702 -44.933 57.389 -99.200 -91.000 HIS 84 0.900 9.364 -51.096 56.863 -99.200 -91.000 TYR 99 0.840 5.787 -57.574 50.548 -99.200 -91.000 TRP 111 1.040 18.129 -54.257 27.400 -99.200 -91.000 TRP6 111 1.020 15.870 -54.944 27.239 -99.200 -91.000 PHE 112 1.000 11.250 -52.345 23.112 -99.200 -91.000 HIS 113 0.900 17.576 -49.836 19.989 -99.200 -91.000 HIS 115 0.900 11.489 -47.350 16.180 -99.200 -91.000 HIS 131 0.900 32.416 -60.163 21.621 -99.200 -91.000 PHE 134 1.000 22.178 -56.431 25.144 -99.200 -91.000 HIS 142 0.900 7.442 -65.215 12.386 -99.200 -91.000 PHE 146 1.000 8.882 -57.617 21.511 -99.200 -91.000 HIS 163 0.900 19.496 -60.024 12.899 -99.200 -91.000 TYR 173 0.840 7.516 -61.249 26.169 -99.200 -91.000 PHE 181 1.000 13.623 -66.223 30.483 -99.200 -91.000 HIS 190 0.900 18.141 -67.528 31.675 -99.200 -91.000 TYR 191 0.840 18.398 -66.909 27.255 -99.200 -91.000 PHE 231 1.000 15.060 -32.319 23.718 -99.200 -91.000 TRP 232 1.040 8.591 -37.844 29.746 -99.200 -91.000 TRP6 232 1.020 7.475 -39.908 29.379 -99.200 -91.000 PHE 235 1.000 14.772 -36.448 33.133 -99.200 -91.000 TYR 247 0.840 28.193 -45.397 43.366 -99.200 -91.000 TYR 263 0.840 17.234 -28.654 50.945 -99.200 -91.000 PHE 269 1.000 26.848 -40.707 45.318 -99.200 -91.000 HIS 271 0.900 32.261 -42.797 44.947 -99.200 -91.000 HIS 277 0.900 42.559 -33.765 53.975 -99.200 -91.000 TYR 281 0.840 29.442 -33.730 55.934 -99.200 -91.000 TYR 293 0.840 33.303 -28.618 36.293 -99.200 -91.000 PHE 307 1.000 31.850 -21.770 49.789 -99.200 -91.000 TRP 308 1.040 34.659 -18.061 52.937 -99.200 -91.000 TRP6 308 1.020 35.326 -17.375 50.772 -99.200 -91.000 PHE 312 1.000 44.337 -21.339 52.608 -99.200 -91.000 TYR 336 0.840 29.591 -17.771 49.479 -99.200 -91.000 TRP 337 1.040 28.978 -11.808 49.093 -99.200 -91.000 TRP6 337 1.020 27.377 -13.524 48.796 -99.200 -91.000 TYR 341 0.840 34.900 -0.543 47.602 -99.200 -91.000 TYR 346 0.840 33.358 -14.853 56.137 -99.200 -91.000 HIS 360 0.900 19.668 -7.639 32.947 -99.200 -91.000 TYR 362 0.840 28.421 -11.807 34.957 -99.200 -91.000 TRP 382 1.040 39.298 -13.835 40.060 -99.200 -91.000 TRP6 382 1.020 39.289 -11.524 39.554 -99.200 -91.000 TYR 384 0.840 33.164 -14.837 36.976 -99.200 -91.000 HIS 385 0.900 24.866 -13.880 43.792 -99.200 -91.000 PHE 386 1.000 22.837 -16.553 35.381 -99.200 -91.000 TRP 389 1.040 17.869 -21.205 37.054 -99.200 -91.000 TRP6 389 1.020 19.778 -22.425 36.385 -99.200 -91.000 HIS 392 0.900 7.229 -19.982 38.165 -99.200 -91.000 PHE 404 1.000 27.734 -16.976 35.176 -99.200 -91.000 HIS 409 0.900 37.018 -22.348 29.391 -99.200 -91.000 HIS 410 0.900 37.357 -17.383 27.349 -99.200 -91.000 HIS 424 0.900 27.027 -21.484 46.108 -99.200 -91.000 PHE 435 1.000 28.318 -23.166 35.180 -99.200 -91.000 TYR 477 0.840 18.167 -35.266 28.982 -99.200 -91.000 TYR 481 0.840 20.316 -33.325 23.846 -99.200 -91.000 HIS 486 0.900 22.987 -19.148 21.433 -99.200 -91.000 TYR 487 0.840 30.662 -23.212 22.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2shpA1 LYS 2 HA 0.44 -0.07 0.18 -0.75 4.32 4.12 2shpA1 LYS 2 HB2 0.48 -0.09 0.16 -0.04 1.87 2.38 2shpA1 LYS 2 HB3 0.68 -0.05 -0.02 -0.04 1.79 2.36 2shpA1 LYS 2 HG2 0.13 0.06 0.04 -0.04 1.46 1.64 2shpA1 LYS 2 HG3 0.08 0.01 0.01 -0.04 1.46 1.52 2shpA1 LYS 2 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 2shpA1 LYS 2 HD3 0.16 -0.01 0.00 -0.04 1.68 1.79 2shpA1 LYS 2 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 2shpA1 LYS 2 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 2shpA1 SER 3 H 0.19 0.13 0.07 -0.55 8.46 8.30 2shpA1 SER 3 HA -0.03 0.19 0.10 -0.75 4.49 3.99 2shpA1 SER 3 HB2 -0.04 0.07 0.18 -0.04 3.95 4.11 2shpA1 SER 3 HB3 0.02 0.10 0.10 -0.04 3.93 4.10 2shpA1 ARG 4 H -0.34 0.45 -0.50 -0.55 8.46 7.52 2shpA1 ARG 4 HA -1.92 -0.06 0.21 -0.75 4.34 1.82 2shpA1 ARG 4 HB2 -0.36 0.31 0.08 -0.04 1.90 1.89 2shpA1 ARG 4 HB3 -0.50 -0.06 0.18 -0.04 1.80 1.38 2shpA1 ARG 4 HG2 -0.29 0.08 0.01 -0.04 1.67 1.42 2shpA1 ARG 4 HG3 -0.27 0.20 -0.01 -0.04 1.67 1.54 2shpA1 ARG 4 HD2 -0.59 -0.07 -0.05 -0.04 3.22 2.48 2shpA1 ARG 4 HD3 -0.23 -0.05 -0.07 -0.04 3.22 2.83 2shpA1 ARG 5 H -0.37 0.12 -1.03 -0.55 8.46 6.63 2shpA1 ARG 5 HA -0.24 0.18 0.43 -0.75 4.34 3.95 2shpA1 ARG 5 HB2 -0.07 -0.06 -0.02 -0.04 1.90 1.71 2shpA1 ARG 5 HB3 -0.09 -0.09 0.04 -0.04 1.80 1.62 2shpA1 ARG 5 HG2 -0.11 0.13 0.03 -0.04 1.67 1.69 2shpA1 ARG 5 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.60 2shpA1 ARG 5 HD2 -0.13 0.06 0.05 -0.04 3.22 3.15 2shpA1 ARG 5 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2shpA1 TRP 6 H -0.65 -0.01 -0.39 -0.55 7.97 6.38 2shpA1 TRP 6 HE1 0.09 0.02 -0.15 -0.04 10.20 10.12 2shpA1 TRP 6 HA 0.06 0.38 0.39 -0.75 4.62 4.69 2shpA1 TRP 6 HB2 0.01 -0.04 -0.05 -0.04 3.23 3.11 2shpA1 TRP 6 HB3 -0.20 -0.00 -0.09 -0.04 3.23 2.90 2shpA1 TRP 6 HD1 0.02 0.05 -0.10 -0.04 7.22 7.15 2shpA1 TRP 6 HE3 0.28 -0.05 -0.46 -0.04 7.59 7.32 2shpA1 TRP 6 HZ2 0.02 0.10 -0.07 -0.04 7.44 7.45 2shpA1 TRP 6 HZ3 0.14 -0.04 -0.19 -0.04 7.13 7.00 2shpA1 TRP 6 HH2 -0.04 -0.14 -0.43 -0.04 7.19 6.54 2shpA1 PHE 7 H -0.44 0.34 -0.55 -0.55 8.34 7.14 2shpA1 PHE 7 HA 0.24 0.20 0.88 -0.75 4.62 5.19 2shpA1 PHE 7 HB2 -0.42 -0.16 0.00 -0.04 3.15 2.53 2shpA1 PHE 7 HB3 -0.37 0.20 0.14 -0.04 3.06 2.98 2shpA1 PHE 7 HD2 0.02 -0.03 -0.21 -0.04 7.28 7.01 2shpA1 PHE 7 HE2 0.03 -0.05 -0.25 -0.04 7.38 7.07 2shpA1 PHE 7 HZ 0.14 -0.02 -0.09 -0.04 7.32 7.30 2shpA1 HIS 8 H -0.25 0.76 0.31 -0.55 8.41 8.68 2shpA1 HIS 8 HA -0.21 0.17 0.85 -0.75 4.63 4.68 2shpA1 HIS 8 HB2 -0.15 -0.01 0.13 -0.04 3.26 3.19 2shpA1 HIS 8 HB3 -0.11 -0.10 -0.06 -0.04 3.20 2.89 2shpA1 HIS 8 HD2 0.00 0.17 -0.32 -0.04 6.97 6.78 2shpA1 HIS 8 HE1 -0.01 0.06 -0.20 -0.04 7.75 7.56 2shpA1 PRO 9 HA -0.16 0.07 0.16 -0.51 4.44 4.00 2shpA1 PRO 9 HB2 0.05 0.02 -0.07 -0.04 2.28 2.23 2shpA1 PRO 9 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 2shpA1 PRO 9 HG2 -0.04 -0.06 0.06 -0.04 2.03 1.95 2shpA1 PRO 9 HG3 -0.07 0.02 0.02 -0.04 2.03 1.95 2shpA1 PRO 9 HD2 -0.16 0.07 0.25 -0.04 3.68 3.79 2shpA1 PRO 9 HD3 -0.14 0.35 0.07 -0.04 3.65 3.90 2shpA1 ASN 10 H 0.03 0.09 -0.16 -0.55 8.53 7.95 2shpA1 ASN 10 HD21 0.04 -0.03 0.04 -0.04 7.03 7.04 2shpA1 ASN 10 HD22 0.05 0.02 0.18 -0.04 7.74 7.95 2shpA1 ASN 10 HA 0.12 0.21 0.79 -0.75 4.76 5.13 2shpA1 ASN 10 HB2 0.08 -0.02 0.05 -0.04 2.88 2.95 2shpA1 ASN 10 HB3 0.19 0.07 0.03 -0.04 2.79 3.04 2shpA1 ILE 11 H 0.04 0.38 0.00 -0.55 8.25 8.12 2shpA1 ILE 11 HA 0.03 0.04 0.75 -0.75 4.18 4.24 2shpA1 ILE 11 HB 0.05 0.00 -0.35 -0.04 1.89 1.55 2shpA1 ILE 11 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.40 2shpA1 ILE 11 HG13 0.02 -0.02 0.02 -0.04 1.21 1.20 2shpA1 ILE 11 HG23 -0.04 0.06 -0.09 -0.04 0.93 0.82 2shpA1 ILE 11 HD13 -0.07 0.02 -0.18 -0.04 0.88 0.60 2shpA1 THR 12 H 0.01 0.10 0.12 -0.55 8.28 7.96 2shpA1 THR 12 HA -0.01 0.23 0.73 -0.75 4.39 4.58 2shpA1 THR 12 HB -0.00 -0.40 0.00 -0.04 4.32 3.88 2shpA1 THR 12 HG23 -0.02 0.01 0.13 -0.04 1.22 1.30 2shpA1 GLY 13 H -0.04 0.21 0.13 -0.55 8.43 8.18 2shpA1 GLY 13 HA2 -0.07 0.17 0.44 -0.51 4.01 4.05 2shpA1 GLY 13 HA3 -0.12 0.10 0.31 -0.51 4.01 3.79 2shpA1 VAL 14 H -0.02 0.10 -0.07 -0.55 8.24 7.70 2shpA1 VAL 14 HA 0.02 0.14 0.31 -0.75 4.13 3.85 2shpA1 VAL 14 HB 0.00 0.01 -0.00 -0.04 2.12 2.08 2shpA1 VAL 14 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 2shpA1 VAL 14 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 2shpA1 GLU 15 H 0.00 -0.00 -0.20 -0.55 8.60 7.85 2shpA1 GLU 15 HA 0.01 0.08 0.40 -0.75 4.29 4.02 2shpA1 GLU 15 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 2shpA1 GLU 15 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 2shpA1 GLU 15 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2shpA1 GLU 15 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2shpA1 ALA 16 H 0.00 0.48 -0.39 -0.55 8.40 7.94 2shpA1 ALA 16 HA -0.05 0.03 0.22 -0.75 4.34 3.78 2shpA1 ALA 16 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 2shpA1 GLU 17 H 0.07 0.50 -0.16 -0.55 8.60 8.46 2shpA1 GLU 17 HA 0.04 0.03 0.39 -0.75 4.29 4.01 2shpA1 GLU 17 HB2 0.07 0.05 0.14 -0.04 2.09 2.30 2shpA1 GLU 17 HB3 0.05 -0.01 -0.12 -0.04 1.99 1.87 2shpA1 GLU 17 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.34 2shpA1 GLU 17 HG3 0.30 0.02 -0.05 -0.04 2.34 2.57 2shpA1 ASN 18 H 0.03 0.61 -0.08 -0.55 8.53 8.54 2shpA1 ASN 18 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2shpA1 ASN 18 HD22 0.02 0.09 0.02 -0.04 7.74 7.83 2shpA1 ASN 18 HA 0.01 0.01 0.51 -0.75 4.76 4.53 2shpA1 ASN 18 HB2 0.01 0.15 0.23 -0.04 2.88 3.23 2shpA1 ASN 18 HB3 0.01 0.00 0.06 -0.04 2.79 2.82 2shpA1 LEU 19 H 0.01 0.71 -0.06 -0.55 8.37 8.49 2shpA1 LEU 19 HA 0.01 -0.04 0.20 -0.75 4.35 3.77 2shpA1 LEU 19 HB2 -0.01 0.12 0.09 -0.04 1.64 1.80 2shpA1 LEU 19 HB3 -0.03 0.08 0.01 -0.04 1.64 1.66 2shpA1 LEU 19 HG 0.03 0.04 -0.07 -0.04 1.64 1.61 2shpA1 LEU 19 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 2shpA1 LEU 19 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2shpA1 LEU 20 H -0.00 0.55 -0.29 -0.55 8.37 8.08 2shpA1 LEU 20 HA 0.01 0.02 0.28 -0.75 4.35 3.90 2shpA1 LEU 20 HB2 0.00 0.08 0.05 -0.04 1.64 1.73 2shpA1 LEU 20 HB3 0.01 -0.06 -0.15 -0.04 1.64 1.40 2shpA1 LEU 20 HG -0.01 0.06 -0.09 -0.04 1.64 1.56 2shpA1 LEU 20 HD13 0.01 0.01 -0.35 -0.04 0.93 0.56 2shpA1 LEU 20 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.62 2shpA1 LEU 21 H 0.01 0.58 -0.14 -0.55 8.37 8.27 2shpA1 LEU 21 HA 0.01 0.04 0.39 -0.75 4.35 4.03 2shpA1 LEU 21 HB2 0.01 0.06 0.18 -0.04 1.64 1.84 2shpA1 LEU 21 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.54 2shpA1 LEU 21 HG 0.01 0.05 -0.01 -0.04 1.64 1.64 2shpA1 LEU 21 HD13 0.01 -0.05 -0.07 -0.04 0.93 0.78 2shpA1 LEU 21 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.72 2shpA1 THR 22 H 0.01 0.61 -0.01 -0.55 8.28 8.34 2shpA1 THR 22 HA 0.00 0.13 0.70 -0.75 4.39 4.47 2shpA1 THR 22 HB 0.00 -0.04 0.00 -0.04 4.32 4.25 2shpA1 THR 22 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 2shpA1 ARG 23 H 0.01 0.42 -0.01 -0.55 8.46 8.32 2shpA1 ARG 23 HA -0.00 0.15 0.88 -0.75 4.34 4.61 2shpA1 ARG 23 HB2 0.02 0.16 0.09 -0.04 1.90 2.12 2shpA1 ARG 23 HB3 0.01 -0.06 0.14 -0.04 1.80 1.84 2shpA1 ARG 23 HG2 0.01 -0.09 -0.12 -0.04 1.67 1.43 2shpA1 ARG 23 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 2shpA1 ARG 23 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2shpA1 ARG 23 HD3 0.01 0.11 -0.14 -0.04 3.22 3.15 2shpA1 GLY 24 H 0.00 0.17 -0.32 -0.55 8.43 7.73 2shpA1 GLY 24 HA2 -0.01 0.12 0.96 -0.51 4.01 4.57 2shpA1 GLY 24 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 2shpA1 VAL 25 H 0.01 0.10 0.16 -0.55 8.24 7.97 2shpA1 VAL 25 HA 0.01 0.21 0.75 -0.75 4.13 4.35 2shpA1 VAL 25 HB 0.00 -0.09 0.15 -0.04 2.12 2.14 2shpA1 VAL 25 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.73 2shpA1 VAL 25 HG23 -0.16 0.03 -0.08 -0.04 0.95 0.69 2shpA1 ASP 26 H 0.05 0.11 0.12 -0.55 8.40 8.14 2shpA1 ASP 26 HA 0.06 0.05 0.42 -0.75 4.63 4.41 2shpA1 ASP 26 HB2 0.06 0.05 0.16 -0.04 2.71 2.94 2shpA1 ASP 26 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 2shpA1 GLY 27 H 0.07 0.72 0.38 -0.55 8.43 9.05 2shpA1 GLY 27 HA2 0.05 0.23 0.48 -0.51 4.01 4.25 2shpA1 GLY 27 HA3 0.04 0.09 0.73 -0.51 4.01 4.36 2shpA1 SER 28 H 0.18 0.39 -0.10 -0.55 8.46 8.39 2shpA1 SER 28 HA 0.20 0.32 0.93 -0.75 4.49 5.18 2shpA1 SER 28 HB2 0.08 0.05 0.21 -0.04 3.95 4.25 2shpA1 SER 28 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 2shpA1 PHE 29 H -0.12 0.47 0.34 -0.55 8.34 8.48 2shpA1 PHE 29 HA 0.02 0.30 0.85 -0.75 4.62 5.04 2shpA1 PHE 29 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.07 2shpA1 PHE 29 HB3 -0.02 0.02 -0.27 -0.04 3.06 2.75 2shpA1 PHE 29 HD2 -0.05 0.02 -0.31 -0.04 7.28 6.91 2shpA1 PHE 29 HE2 -0.52 0.02 -0.36 -0.04 7.38 6.48 2shpA1 PHE 29 HZ -0.43 0.03 -0.18 -0.04 7.32 6.70 2shpA1 LEU 30 H 0.19 0.63 0.34 -0.55 8.37 8.98 2shpA1 LEU 30 HA 0.27 0.12 0.41 -0.75 4.35 4.40 2shpA1 LEU 30 HB2 -0.09 0.15 0.21 -0.04 1.64 1.87 2shpA1 LEU 30 HB3 -0.05 0.11 0.17 -0.04 1.64 1.83 2shpA1 LEU 30 HG -0.01 -0.00 0.05 -0.04 1.64 1.63 2shpA1 LEU 30 HD13 -0.16 -0.04 -0.23 -0.04 0.93 0.46 2shpA1 LEU 30 HD23 -0.31 -0.00 -0.08 -0.04 0.89 0.46 2shpA1 ALA 31 H 0.52 0.73 0.24 -0.55 8.40 9.34 2shpA1 ALA 31 HA 0.28 0.26 1.05 -0.75 4.34 5.19 2shpA1 ALA 31 HB3 0.69 -0.03 -0.04 -0.04 1.41 1.99 2shpA1 ARG 32 H 0.22 0.59 0.31 -0.55 8.46 9.02 2shpA1 ARG 32 HA -0.31 0.22 0.78 -0.75 4.34 4.29 2shpA1 ARG 32 HB2 -0.00 0.16 0.01 -0.04 1.90 2.03 2shpA1 ARG 32 HB3 -0.05 0.02 -0.13 -0.04 1.80 1.60 2shpA1 ARG 32 HG2 0.09 0.11 -0.03 -0.04 1.67 1.81 2shpA1 ARG 32 HG3 0.08 -0.13 -0.15 -0.04 1.67 1.42 2shpA1 ARG 32 HD2 -0.00 0.06 -0.22 -0.04 3.22 3.02 2shpA1 ARG 32 HD3 0.06 -0.03 -0.17 -0.04 3.22 3.04 2shpA1 PRO 33 HA 0.30 0.06 0.90 -0.51 4.44 5.20 2shpA1 PRO 33 HB2 0.34 0.04 0.10 -0.04 2.28 2.72 2shpA1 PRO 33 HB3 0.56 -0.04 0.14 -0.04 2.02 2.65 2shpA1 PRO 33 HG2 0.24 0.02 0.18 -0.04 2.03 2.43 2shpA1 PRO 33 HG3 0.56 0.09 0.17 -0.04 2.03 2.82 2shpA1 PRO 33 HD2 -0.06 0.23 0.26 -0.04 3.68 4.06 2shpA1 PRO 33 HD3 -0.29 0.06 0.05 -0.04 3.65 3.43 2shpA1 SER 34 H 0.16 0.62 0.37 -0.55 8.46 9.07 2shpA1 SER 34 HA 0.05 0.04 0.48 -0.75 4.49 4.31 2shpA1 SER 34 HB2 0.04 -0.04 -0.07 -0.04 3.95 3.84 2shpA1 SER 34 HB3 0.10 0.08 -0.29 -0.04 3.93 3.77 2shpA1 LYS 35 H 0.00 0.14 0.07 -0.55 8.42 8.08 2shpA1 LYS 35 HA -0.01 0.23 0.74 -0.75 4.32 4.53 2shpA1 LYS 35 HB2 -0.02 0.03 0.04 -0.04 1.87 1.88 2shpA1 LYS 35 HB3 -0.03 -0.02 0.20 -0.04 1.79 1.90 2shpA1 LYS 35 HG2 -0.07 0.07 0.01 -0.04 1.46 1.43 2shpA1 LYS 35 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 2shpA1 LYS 35 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2shpA1 LYS 35 HD3 -0.03 -0.02 -0.12 -0.04 1.68 1.47 2shpA1 LYS 35 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.86 2shpA1 LYS 35 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 2shpA1 SER 36 H 0.00 0.10 -0.12 -0.55 8.46 7.89 2shpA1 SER 36 HA -0.01 0.19 0.61 -0.75 4.49 4.52 2shpA1 SER 36 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 2shpA1 SER 36 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 2shpA1 ASN 37 H 0.01 0.10 -0.19 -0.55 8.53 7.90 2shpA1 ASN 37 HD21 0.01 -0.04 0.05 -0.04 7.03 7.01 2shpA1 ASN 37 HD22 0.01 0.11 0.12 -0.04 7.74 7.94 2shpA1 ASN 37 HA 0.00 0.12 0.57 -0.75 4.76 4.70 2shpA1 ASN 37 HB2 0.02 0.17 -0.64 -0.04 2.88 2.39 2shpA1 ASN 37 HB3 0.04 -0.10 -0.18 -0.04 2.79 2.50 2shpA1 PRO 38 HA 0.05 0.18 0.81 -0.51 4.44 4.97 2shpA1 PRO 38 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 2shpA1 PRO 38 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2shpA1 PRO 38 HG2 -0.04 0.06 0.09 -0.04 2.03 2.09 2shpA1 PRO 38 HG3 -0.07 0.08 0.05 -0.04 2.03 2.05 2shpA1 PRO 38 HD2 -0.00 0.11 0.24 -0.04 3.68 3.99 2shpA1 PRO 38 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88 2shpA1 GLY 39 H 0.15 0.18 0.18 -0.55 8.43 8.40 2shpA1 GLY 39 HA2 0.15 -0.05 0.46 -0.51 4.01 4.06 2shpA1 GLY 39 HA3 0.08 0.20 0.86 -0.51 4.01 4.65 2shpA1 ASP 40 H 0.10 0.17 -0.47 -0.55 8.40 7.65 2shpA1 ASP 40 HA 0.14 0.17 0.97 -0.75 4.63 5.16 2shpA1 ASP 40 HB2 0.08 0.11 0.08 -0.04 2.71 2.94 2shpA1 ASP 40 HB3 0.10 0.04 0.01 -0.04 2.70 2.82 2shpA1 LEU 41 H 0.20 0.70 0.40 -0.55 8.37 9.13 2shpA1 LEU 41 HA 0.23 0.10 1.09 -0.75 4.35 5.02 2shpA1 LEU 41 HB2 0.24 -0.05 0.05 -0.04 1.64 1.85 2shpA1 LEU 41 HB3 0.30 0.08 0.08 -0.04 1.64 2.06 2shpA1 LEU 41 HG 0.28 -0.03 -0.08 -0.04 1.64 1.77 2shpA1 LEU 41 HD13 0.36 0.00 -0.22 -0.04 0.93 1.04 2shpA1 LEU 41 HD23 0.39 -0.01 -0.05 -0.04 0.89 1.18 2shpA1 THR 42 H 0.19 0.82 0.30 -0.55 8.28 9.04 2shpA1 THR 42 HA 0.12 0.24 0.68 -0.75 4.39 4.68 2shpA1 THR 42 HB 0.10 -0.01 -0.02 -0.04 4.32 4.35 2shpA1 THR 42 HG23 0.13 0.01 -0.31 -0.04 1.22 1.00 2shpA1 LEU 43 H 0.11 0.71 0.17 -0.55 8.37 8.82 2shpA1 LEU 43 HA 0.15 0.23 1.00 -0.75 4.35 4.98 2shpA1 LEU 43 HB2 0.06 -0.05 0.01 -0.04 1.64 1.62 2shpA1 LEU 43 HB3 0.03 -0.01 0.16 -0.04 1.64 1.77 2shpA1 LEU 43 HG -0.02 0.01 -0.26 -0.04 1.64 1.33 2shpA1 LEU 43 HD13 0.03 0.05 -0.14 -0.04 0.93 0.83 2shpA1 LEU 43 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 2shpA1 SER 44 H 0.14 0.68 0.21 -0.55 8.46 8.95 2shpA1 SER 44 HA 0.02 0.22 1.04 -0.75 4.49 5.02 2shpA1 SER 44 HB2 0.08 0.00 0.08 -0.04 3.95 4.08 2shpA1 SER 44 HB3 0.04 0.03 -0.13 -0.04 3.93 3.83 2shpA1 VAL 45 H -0.07 0.71 0.32 -0.55 8.24 8.65 2shpA1 VAL 45 HA 0.09 0.29 1.06 -0.75 4.13 4.81 2shpA1 VAL 45 HB -0.03 -0.09 -0.06 -0.04 2.12 1.90 2shpA1 VAL 45 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 2shpA1 VAL 45 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.57 2shpA1 ARG 46 H 0.06 0.76 0.32 -0.55 8.46 9.05 2shpA1 ARG 46 HA -0.01 0.24 1.08 -0.75 4.34 4.90 2shpA1 ARG 46 HB2 0.02 -0.00 -0.06 -0.04 1.90 1.82 2shpA1 ARG 46 HB3 0.05 0.04 0.19 -0.04 1.80 2.04 2shpA1 ARG 46 HG2 0.02 -0.21 -0.26 -0.04 1.67 1.18 2shpA1 ARG 46 HG3 0.00 0.06 -0.34 -0.04 1.67 1.35 2shpA1 ARG 46 HD2 0.01 0.10 -0.44 -0.04 3.22 2.85 2shpA1 ARG 46 HD3 0.03 0.16 -0.50 -0.04 3.22 2.87 2shpA1 ARG 47 H -0.01 0.82 0.32 -0.55 8.46 9.03 2shpA1 ARG 47 HA 0.01 -0.03 0.44 -0.75 4.34 4.01 2shpA1 ARG 47 HB2 -0.01 0.03 -0.05 -0.04 1.90 1.83 2shpA1 ARG 47 HB3 -0.01 0.01 0.20 -0.04 1.80 1.96 2shpA1 ARG 47 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.56 2shpA1 ARG 47 HG3 -0.01 0.05 -0.51 -0.04 1.67 1.15 2shpA1 ARG 47 HD2 -0.04 -0.03 -0.10 -0.04 3.22 3.02 2shpA1 ARG 47 HD3 -0.03 0.10 -0.01 -0.04 3.22 3.23 2shpA1 ASN 48 H 0.01 0.15 0.13 -0.55 8.53 8.27 2shpA1 ASN 48 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 2shpA1 ASN 48 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 2shpA1 ASN 48 HA 0.00 0.04 0.39 -0.75 4.76 4.45 2shpA1 ASN 48 HB2 -0.00 0.12 -0.03 -0.04 2.88 2.93 2shpA1 ASN 48 HB3 0.00 0.03 0.25 -0.04 2.79 3.03 2shpA1 GLY 49 H 0.01 0.01 -0.21 -0.55 8.43 7.69 2shpA1 GLY 49 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 2shpA1 GLY 49 HA3 0.00 0.05 0.17 -0.51 4.01 3.72 2shpA1 ALA 50 H -0.00 0.41 -0.76 -0.55 8.40 7.50 2shpA1 ALA 50 HA -0.01 0.16 0.91 -0.75 4.34 4.65 2shpA1 ALA 50 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2shpA1 VAL 51 H -0.03 0.14 0.12 -0.55 8.24 7.93 2shpA1 VAL 51 HA -0.08 0.27 1.08 -0.75 4.13 4.65 2shpA1 VAL 51 HB -0.07 -0.07 0.06 -0.04 2.12 2.00 2shpA1 VAL 51 HG13 -0.27 -0.01 -0.35 -0.04 0.97 0.30 2shpA1 VAL 51 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 2shpA1 THR 52 H -0.13 0.78 0.33 -0.55 8.28 8.71 2shpA1 THR 52 HA -0.18 0.16 0.95 -0.75 4.39 4.58 2shpA1 THR 52 HB -0.06 0.01 -0.04 -0.04 4.32 4.20 2shpA1 THR 52 HG23 -0.06 0.04 -0.04 -0.04 1.22 1.12 2shpA1 HIS 53 H -0.04 0.18 0.14 -0.55 8.41 8.15 2shpA1 HIS 53 HA 0.01 0.26 1.00 -0.75 4.63 5.16 2shpA1 HIS 53 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.26 2shpA1 HIS 53 HB3 0.01 -0.02 -0.13 -0.04 3.20 3.02 2shpA1 HIS 53 HD2 -0.00 0.02 -0.04 -0.04 6.97 6.90 2shpA1 HIS 53 HE1 0.00 0.02 -0.14 -0.04 7.75 7.59 2shpA1 ILE 54 H 0.07 0.74 0.22 -0.55 8.25 8.73 2shpA1 ILE 54 HA 0.03 0.13 0.78 -0.75 4.18 4.36 2shpA1 ILE 54 HB 0.03 -0.07 0.09 -0.04 1.89 1.89 2shpA1 ILE 54 HG12 0.00 0.06 -0.15 -0.04 1.49 1.36 2shpA1 ILE 54 HG13 -0.01 -0.08 -0.18 -0.04 1.21 0.91 2shpA1 ILE 54 HG23 0.07 0.04 -0.06 -0.04 0.93 0.93 2shpA1 ILE 54 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.62 2shpA1 LYS 55 H 0.01 0.17 0.22 -0.55 8.42 8.27 2shpA1 LYS 55 HA 0.09 0.17 0.62 -0.75 4.32 4.45 2shpA1 LYS 55 HB2 -0.02 0.02 0.11 -0.04 1.87 1.93 2shpA1 LYS 55 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 2shpA1 LYS 55 HG2 0.07 -0.01 -0.03 -0.04 1.46 1.44 2shpA1 LYS 55 HG3 0.13 -0.03 -0.24 -0.04 1.46 1.27 2shpA1 LYS 55 HD2 0.10 0.08 -0.00 -0.04 1.69 1.82 2shpA1 LYS 55 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 2shpA1 LYS 55 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 2shpA1 LYS 55 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2shpA1 ILE 56 H 0.14 0.69 0.28 -0.55 8.25 8.81 2shpA1 ILE 56 HA 0.19 0.26 0.79 -0.75 4.18 4.66 2shpA1 ILE 56 HB 0.21 -0.09 0.06 -0.04 1.89 2.04 2shpA1 ILE 56 HG12 0.15 0.02 -0.13 -0.04 1.49 1.49 2shpA1 ILE 56 HG13 0.13 0.01 -0.56 -0.04 1.21 0.75 2shpA1 ILE 56 HG23 0.30 -0.01 -0.34 -0.04 0.93 0.84 2shpA1 ILE 56 HD13 0.11 -0.01 -0.18 -0.04 0.88 0.76 2shpA1 GLN 57 H 0.17 0.57 0.19 -0.55 8.47 8.86 2shpA1 GLN 57 HE21 0.10 0.02 -0.02 -0.04 6.97 7.03 2shpA1 GLN 57 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 2shpA1 GLN 57 HA 0.12 0.13 0.83 -0.75 4.36 4.68 2shpA1 GLN 57 HB2 0.12 0.05 0.14 -0.04 2.15 2.42 2shpA1 GLN 57 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.00 2shpA1 GLN 57 HG2 0.09 0.02 -0.06 -0.04 2.40 2.41 2shpA1 GLN 57 HG3 0.12 -0.05 -0.13 -0.04 2.39 2.29 2shpA1 ASN 58 H 0.04 0.38 0.11 -0.55 8.53 8.52 2shpA1 ASN 58 HD21 -0.58 -0.02 -0.28 -0.04 7.03 6.11 2shpA1 ASN 58 HD22 -2.16 0.04 -0.20 -0.04 7.74 5.37 2shpA1 ASN 58 HA -0.14 0.23 0.54 -0.75 4.76 4.64 2shpA1 ASN 58 HB2 -0.42 0.04 -0.01 -0.04 2.88 2.45 2shpA1 ASN 58 HB3 -0.17 0.07 0.17 -0.04 2.79 2.82 2shpA1 THR 59 H -0.16 0.20 0.10 -0.55 8.28 7.88 2shpA1 THR 59 HA -0.03 0.26 0.94 -0.75 4.39 4.80 2shpA1 THR 59 HB -0.02 0.06 0.22 -0.04 4.32 4.53 2shpA1 THR 59 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 2shpA1 GLY 60 H -0.21 0.04 -0.06 -0.55 8.43 7.66 2shpA1 GLY 60 HA2 -0.11 -0.03 0.15 -0.51 4.01 3.51 2shpA1 GLY 60 HA3 -0.10 0.34 0.95 -0.51 4.01 4.70 2shpA1 ASP 61 H -0.39 0.03 0.10 -0.55 8.40 7.59 2shpA1 ASP 61 HA -0.28 0.06 0.97 -0.75 4.63 4.62 2shpA1 ASP 61 HB2 -0.98 0.07 0.05 -0.04 2.71 1.81 2shpA1 ASP 61 HB3 -0.45 -0.04 0.06 -0.04 2.70 2.23 2shpA1 TYR 62 H -0.63 0.04 0.19 -0.55 8.29 7.33 2shpA1 TYR 62 HA -0.11 0.18 0.25 -0.75 4.56 4.13 2shpA1 TYR 62 HB2 -0.12 0.12 -0.03 -0.04 3.06 2.99 2shpA1 TYR 62 HB3 -0.24 0.14 0.12 -0.04 2.98 2.96 2shpA1 TYR 62 HD2 -0.37 0.07 -0.49 -0.04 7.15 6.32 2shpA1 TYR 62 HE2 -0.23 0.02 -0.11 -0.04 6.85 6.49 2shpA1 TYR 63 H 0.35 0.71 0.21 -0.55 8.29 9.01 2shpA1 TYR 63 HA 0.15 0.19 0.80 -0.75 4.56 4.94 2shpA1 TYR 63 HB2 0.20 0.04 0.04 -0.04 3.06 3.30 2shpA1 TYR 63 HB3 0.17 -0.00 -0.11 -0.04 2.98 2.99 2shpA1 TYR 63 HD2 0.12 0.10 -0.26 -0.04 7.15 7.07 2shpA1 TYR 63 HE2 0.09 0.13 -0.05 -0.04 6.85 6.97 2shpA1 ASP 64 H 0.23 0.82 0.28 -0.55 8.40 9.19 2shpA1 ASP 64 HA 0.17 0.14 0.82 -0.75 4.63 5.01 2shpA1 ASP 64 HB2 0.30 -0.03 -0.03 -0.04 2.71 2.91 2shpA1 ASP 64 HB3 0.17 -0.09 0.21 -0.04 2.70 2.95 2shpA1 LEU 65 H 0.24 0.42 0.01 -0.55 8.37 8.48 2shpA1 LEU 65 HA 0.19 0.06 0.58 -0.75 4.35 4.42 2shpA1 LEU 65 HB2 0.28 -0.04 0.02 -0.04 1.64 1.86 2shpA1 LEU 65 HB3 0.28 0.06 0.02 -0.04 1.64 1.96 2shpA1 LEU 65 HG 0.11 -0.02 -0.09 -0.04 1.64 1.59 2shpA1 LEU 65 HD13 0.04 0.01 -0.36 -0.04 0.93 0.58 2shpA1 LEU 65 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 2shpA1 TYR 66 H 0.23 0.67 0.36 -0.55 8.29 9.00 2shpA1 TYR 66 HA 0.06 -0.02 0.44 -0.75 4.56 4.29 2shpA1 TYR 66 HB2 0.06 0.01 0.21 -0.04 3.06 3.30 2shpA1 TYR 66 HB3 0.04 -0.05 0.23 -0.04 2.98 3.16 2shpA1 TYR 66 HD2 0.04 0.03 -0.12 -0.04 7.15 7.05 2shpA1 TYR 66 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 2shpA1 GLY 67 H -0.33 0.11 0.24 -0.55 8.43 7.91 2shpA1 GLY 67 HA2 -0.11 -0.04 0.40 -0.51 4.01 3.74 2shpA1 GLY 67 HA3 0.03 0.16 0.62 -0.51 4.01 4.31 2shpA1 GLY 68 H 0.04 0.39 -0.39 -0.55 8.43 7.92 2shpA1 GLY 68 HA2 0.11 0.21 0.82 -0.51 4.01 4.64 2shpA1 GLY 68 HA3 0.16 -0.03 0.22 -0.51 4.01 3.85 2shpA1 GLU 69 H 0.36 0.10 0.09 -0.55 8.60 8.61 2shpA1 GLU 69 HA -0.07 0.19 0.78 -0.75 4.29 4.44 2shpA1 GLU 69 HB2 -0.19 0.02 0.07 -0.04 2.09 1.95 2shpA1 GLU 69 HB3 -0.53 0.00 0.11 -0.04 1.99 1.53 2shpA1 GLU 69 HG2 -0.16 -0.03 0.03 -0.04 2.34 2.14 2shpA1 GLU 69 HG3 -0.03 0.03 -0.16 -0.04 2.34 2.13 2shpA1 LYS 70 H -0.34 0.10 0.17 -0.55 8.42 7.80 2shpA1 LYS 70 HA -0.05 0.29 1.02 -0.75 4.32 4.82 2shpA1 LYS 70 HB2 -0.47 -0.06 0.09 -0.04 1.87 1.38 2shpA1 LYS 70 HB3 -0.69 0.00 -0.07 -0.04 1.79 0.99 2shpA1 LYS 70 HG2 -0.25 -0.01 -0.05 -0.04 1.46 1.10 2shpA1 LYS 70 HG3 -0.20 -0.00 -0.07 -0.04 1.46 1.15 2shpA1 LYS 70 HD2 -0.55 -0.01 -0.01 -0.04 1.69 1.08 2shpA1 LYS 70 HD3 -1.21 -0.04 -0.07 -0.04 1.68 0.31 2shpA1 LYS 70 HE2 -0.10 0.02 0.01 -0.04 2.99 2.88 2shpA1 LYS 70 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 2shpA1 PHE 71 H 0.18 0.68 0.31 -0.55 8.34 8.95 2shpA1 PHE 71 HA -0.06 0.25 0.81 -0.75 4.62 4.87 2shpA1 PHE 71 HB2 0.04 -0.03 -0.07 -0.04 3.15 3.05 2shpA1 PHE 71 HB3 -0.03 -0.05 -0.08 -0.04 3.06 2.86 2shpA1 PHE 71 HD2 -0.08 0.03 -0.21 -0.04 7.28 6.99 2shpA1 PHE 71 HE2 -0.42 0.04 -0.09 -0.04 7.38 6.87 2shpA1 PHE 71 HZ -0.98 0.01 -0.08 -0.04 7.32 6.23 2shpA1 ALA 72 H 0.15 0.28 0.11 -0.55 8.40 8.39 2shpA1 ALA 72 HA 0.16 0.08 0.39 -0.75 4.34 4.21 2shpA1 ALA 72 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 2shpA1 THR 73 H 0.14 0.11 -0.01 -0.55 8.28 7.97 2shpA1 THR 73 HA -0.01 0.27 0.53 -0.75 4.39 4.42 2shpA1 THR 73 HB -0.03 0.01 0.15 -0.04 4.32 4.41 2shpA1 THR 73 HG23 0.09 0.08 -0.16 -0.04 1.22 1.19 2shpA1 LEU 74 H -0.40 0.27 0.08 -0.55 8.37 7.78 2shpA1 LEU 74 HA -0.28 0.10 0.40 -0.75 4.35 3.82 2shpA1 LEU 74 HB2 -0.27 0.04 0.10 -0.04 1.64 1.47 2shpA1 LEU 74 HB3 0.18 0.07 -0.09 -0.04 1.64 1.76 2shpA1 LEU 74 HG -0.16 0.02 -0.06 -0.04 1.64 1.40 2shpA1 LEU 74 HD13 0.28 0.02 -0.12 -0.04 0.93 1.06 2shpA1 LEU 74 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 2shpA1 ALA 75 H 0.04 0.11 -0.14 -0.55 8.40 7.86 2shpA1 ALA 75 HA 0.39 0.09 0.38 -0.75 4.34 4.46 2shpA1 ALA 75 HB3 0.13 0.06 -0.04 -0.04 1.41 1.52 2shpA1 GLU 76 H 0.03 0.01 -0.33 -0.55 8.60 7.76 2shpA1 GLU 76 HA 0.04 0.15 0.37 -0.75 4.29 4.10 2shpA1 GLU 76 HB2 0.09 -0.16 0.09 -0.04 2.09 2.07 2shpA1 GLU 76 HB3 0.14 0.10 0.03 -0.04 1.99 2.21 2shpA1 GLU 76 HG2 0.11 0.11 -0.03 -0.04 2.34 2.49 2shpA1 GLU 76 HG3 0.09 -0.05 -0.04 -0.04 2.34 2.30 2shpA1 LEU 77 H -0.17 0.35 -0.33 -0.55 8.37 7.68 2shpA1 LEU 77 HA -1.62 0.06 0.43 -0.75 4.35 2.47 2shpA1 LEU 77 HB2 -0.46 -0.01 0.02 -0.04 1.64 1.15 2shpA1 LEU 77 HB3 -0.31 0.12 0.13 -0.04 1.64 1.54 2shpA1 LEU 77 HG -0.71 0.00 -0.10 -0.04 1.64 0.79 2shpA1 LEU 77 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.79 2shpA1 LEU 77 HD23 -0.15 0.01 -0.32 -0.04 0.89 0.39 2shpA1 VAL 78 H -0.29 0.59 -0.07 -0.55 8.24 7.92 2shpA1 VAL 78 HA -0.37 0.00 0.34 -0.75 4.13 3.35 2shpA1 VAL 78 HB -0.50 0.08 0.11 -0.04 2.12 1.76 2shpA1 VAL 78 HG13 -0.76 -0.00 -0.20 -0.04 0.97 -0.03 2shpA1 VAL 78 HG23 -1.02 0.01 -0.07 -0.04 0.95 -0.17 2shpA1 GLN 79 H -0.12 0.66 -0.15 -0.55 8.47 8.31 2shpA1 GLN 79 HE21 0.04 0.06 -0.01 -0.04 6.97 7.01 2shpA1 GLN 79 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2shpA1 GLN 79 HA -0.06 0.04 0.32 -0.75 4.36 3.90 2shpA1 GLN 79 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 2shpA1 GLN 79 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2shpA1 GLN 79 HG2 0.03 0.01 -0.27 -0.04 2.40 2.13 2shpA1 GLN 79 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 2shpA1 TYR 80 H -0.07 0.39 -0.35 -0.55 8.29 7.71 2shpA1 TYR 80 HA -0.09 0.03 0.31 -0.75 4.56 4.06 2shpA1 TYR 80 HB2 -0.12 0.08 0.13 -0.04 3.06 3.11 2shpA1 TYR 80 HB3 -0.66 0.13 0.19 -0.04 2.98 2.61 2shpA1 TYR 80 HD2 -0.97 0.01 -0.09 -0.04 7.15 6.06 2shpA1 TYR 80 HE2 -0.35 -0.01 -0.07 -0.04 6.85 6.38 2shpA1 TYR 81 H -0.23 0.49 -0.10 -0.55 8.29 7.90 2shpA1 TYR 81 HA -0.18 0.08 0.34 -0.75 4.56 4.05 2shpA1 TYR 81 HB2 -0.27 0.06 0.07 -0.04 3.06 2.88 2shpA1 TYR 81 HB3 -0.19 -0.06 0.04 -0.04 2.98 2.74 2shpA1 TYR 81 HD2 -0.13 0.04 -0.07 -0.04 7.15 6.95 2shpA1 TYR 81 HE2 0.04 -0.01 -0.13 -0.04 6.85 6.71 2shpA1 MET 82 H -0.16 0.55 -0.26 -0.55 8.47 8.06 2shpA1 MET 82 HA -0.23 0.19 0.57 -0.75 4.52 4.29 2shpA1 MET 82 HB2 -0.11 0.08 0.10 -0.04 2.15 2.19 2shpA1 MET 82 HB3 -0.08 -0.04 0.10 -0.04 2.03 1.97 2shpA1 MET 82 HG2 -0.14 0.11 -0.09 -0.04 2.63 2.47 2shpA1 MET 82 HG3 -0.27 0.09 -0.04 -0.04 2.56 2.30 2shpA1 MET 82 HE3 0.16 -0.03 -0.14 -0.04 2.10 2.05 2shpA1 GLU 83 H -0.16 0.40 -0.43 -0.55 8.60 7.87 2shpA1 GLU 83 HA -0.25 0.14 0.90 -0.75 4.29 4.33 2shpA1 GLU 83 HB2 -0.05 0.08 0.07 -0.04 2.09 2.16 2shpA1 GLU 83 HB3 -0.19 -0.10 0.18 -0.04 1.99 1.84 2shpA1 GLU 83 HG2 -0.08 -0.02 -0.11 -0.04 2.34 2.09 2shpA1 GLU 83 HG3 -0.07 0.16 -0.08 -0.04 2.34 2.31 2shpA1 HIS 84 H -0.28 0.28 -0.39 -0.55 8.41 7.48 2shpA1 HIS 84 HA -0.21 0.12 0.70 -0.75 4.63 4.49 2shpA1 HIS 84 HB2 -0.67 0.04 0.02 -0.04 3.26 2.62 2shpA1 HIS 84 HB3 -0.30 -0.10 0.13 -0.04 3.20 2.88 2shpA1 HIS 84 HD2 -0.18 -0.06 0.02 -0.04 6.97 6.70 2shpA1 HIS 84 HE1 -0.17 -0.06 -0.03 -0.04 7.75 7.45 2shpA1 HIS 85 H -0.19 0.15 -0.04 -0.55 8.41 7.79 2shpA1 HIS 85 HA -0.00 0.07 0.57 -0.75 4.63 4.50 2shpA1 HIS 85 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 2shpA1 HIS 85 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.16 2shpA1 HIS 85 HD2 -0.06 -0.14 0.07 -0.04 6.97 6.79 2shpA1 HIS 85 HE1 -0.08 0.02 0.06 -0.04 7.75 7.70 2shpA1 GLY 86 H 0.11 0.17 0.16 -0.55 8.43 8.32 2shpA1 GLY 86 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 2shpA1 GLY 86 HA3 0.05 0.15 0.53 -0.51 4.01 4.23 2shpA1 GLN 87 H 0.11 0.27 -0.47 -0.55 8.47 7.83 2shpA1 GLN 87 HE21 0.12 -0.05 -0.02 -0.04 6.97 6.98 2shpA1 GLN 87 HE22 0.12 0.03 -0.04 -0.04 7.69 7.75 2shpA1 GLN 87 HA 0.12 0.12 0.62 -0.75 4.36 4.46 2shpA1 GLN 87 HB2 0.26 0.26 0.11 -0.04 2.15 2.74 2shpA1 GLN 87 HB3 0.33 -0.10 -0.02 -0.04 2.02 2.20 2shpA1 GLN 87 HG2 0.11 -0.02 -0.22 -0.04 2.40 2.23 2shpA1 GLN 87 HG3 0.13 0.05 -0.05 -0.04 2.39 2.48 2shpA1 LEU 88 H 0.08 0.09 0.07 -0.55 8.37 8.06 2shpA1 LEU 88 HA -0.15 0.10 0.73 -0.75 4.35 4.27 2shpA1 LEU 88 HB2 -0.70 -0.03 0.08 -0.04 1.64 0.95 2shpA1 LEU 88 HB3 -0.18 0.23 0.23 -0.04 1.64 1.88 2shpA1 LEU 88 HG -0.20 -0.03 -0.25 -0.04 1.64 1.12 2shpA1 LEU 88 HD13 -0.47 0.00 -0.08 -0.04 0.93 0.34 2shpA1 LEU 88 HD23 -0.39 -0.01 -0.17 -0.04 0.89 0.28 2shpA1 LYS 89 H -0.03 0.27 0.13 -0.55 8.42 8.25 2shpA1 LYS 89 HA -0.01 0.33 0.50 -0.75 4.32 4.39 2shpA1 LYS 89 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 2shpA1 LYS 89 HB3 0.02 -0.23 -0.53 -0.04 1.79 1.01 2shpA1 LYS 89 HG2 0.02 0.22 -0.43 -0.04 1.46 1.23 2shpA1 LYS 89 HG3 0.03 0.15 -0.41 -0.04 1.46 1.20 2shpA1 LYS 89 HD2 0.03 0.05 -0.00 -0.04 1.69 1.72 2shpA1 LYS 89 HD3 0.02 -0.39 0.03 -0.04 1.68 1.30 2shpA1 LYS 89 HE2 0.05 0.12 0.04 -0.04 2.99 3.15 2shpA1 LYS 89 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 2shpA1 GLU 90 H 0.00 0.40 -0.12 -0.55 8.60 8.34 2shpA1 GLU 90 HA 0.02 0.11 0.31 -0.75 4.29 3.97 2shpA1 GLU 90 HB2 -0.00 0.16 -0.01 -0.04 2.09 2.20 2shpA1 GLU 90 HB3 0.01 -0.30 0.16 -0.04 1.99 1.82 2shpA1 GLU 90 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 2shpA1 GLU 90 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 2shpA1 LYS 91 H 0.02 0.15 0.02 -0.55 8.42 8.06 2shpA1 LYS 91 HA 0.05 0.13 0.73 -0.75 4.32 4.48 2shpA1 LYS 91 HB2 0.02 -0.00 0.23 -0.04 1.87 2.08 2shpA1 LYS 91 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 2shpA1 LYS 91 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 2shpA1 LYS 91 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.32 2shpA1 LYS 91 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2shpA1 LYS 91 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2shpA1 LYS 91 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2shpA1 LYS 91 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2shpA1 ASN 92 H 0.04 0.35 -0.05 -0.55 8.53 8.32 2shpA1 ASN 92 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2shpA1 ASN 92 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2shpA1 ASN 92 HA 0.02 0.02 0.32 -0.75 4.76 4.36 2shpA1 ASN 92 HB2 0.02 -0.02 -0.05 -0.04 2.88 2.79 2shpA1 ASN 92 HB3 0.02 0.16 0.13 -0.04 2.79 3.06 2shpA1 GLY 93 H 0.02 0.18 -0.05 -0.55 8.43 8.03 2shpA1 GLY 93 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 2shpA1 GLY 93 HA3 0.01 0.08 0.08 -0.51 4.01 3.67 2shpA1 ASP 94 H 0.01 0.88 -0.00 -0.55 8.40 8.74 2shpA1 ASP 94 HA 0.00 0.03 0.33 -0.75 4.63 4.24 2shpA1 ASP 94 HB2 0.01 -0.19 -0.09 -0.04 2.71 2.40 2shpA1 ASP 94 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 2shpA1 VAL 95 H 0.00 0.11 0.24 -0.55 8.24 8.04 2shpA1 VAL 95 HA 0.00 0.28 0.41 -0.75 4.13 4.06 2shpA1 VAL 95 HB 0.01 -0.09 0.06 -0.04 2.12 2.06 2shpA1 VAL 95 HG13 0.02 0.07 0.09 -0.04 0.97 1.11 2shpA1 VAL 95 HG23 -0.01 -0.03 0.09 -0.04 0.95 0.96 2shpA1 ILE 96 H -0.03 0.66 0.40 -0.55 8.25 8.74 2shpA1 ILE 96 HA -0.03 0.05 0.60 -0.75 4.18 4.05 2shpA1 ILE 96 HB -0.09 0.02 -0.08 -0.04 1.89 1.70 2shpA1 ILE 96 HG12 -0.03 -0.04 -0.08 -0.04 1.49 1.30 2shpA1 ILE 96 HG13 -0.03 0.13 -0.20 -0.04 1.21 1.08 2shpA1 ILE 96 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2shpA1 ILE 96 HD13 -0.04 -0.02 -0.27 -0.04 0.88 0.52 2shpA1 GLU 97 H -0.02 0.15 0.01 -0.55 8.60 8.18 2shpA1 GLU 97 HA 0.07 0.16 0.89 -0.75 4.29 4.66 2shpA1 GLU 97 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 2shpA1 GLU 97 HB3 -0.08 0.07 -0.12 -0.04 1.99 1.82 2shpA1 GLU 97 HG2 -0.07 0.01 -0.02 -0.04 2.34 2.22 2shpA1 GLU 97 HG3 -0.04 -0.03 -0.23 -0.04 2.34 2.00 2shpA1 LEU 98 H 0.01 0.25 0.02 -0.55 8.37 8.10 2shpA1 LEU 98 HA -0.09 0.13 0.72 -0.75 4.35 4.36 2shpA1 LEU 98 HB2 -0.29 0.07 -0.07 -0.04 1.64 1.31 2shpA1 LEU 98 HB3 -0.94 0.00 -0.11 -0.04 1.64 0.55 2shpA1 LEU 98 HG -0.29 0.02 -0.18 -0.04 1.64 1.15 2shpA1 LEU 98 HD13 -0.64 -0.02 -0.13 -0.04 0.93 0.11 2shpA1 LEU 98 HD23 -0.44 0.01 -0.28 -0.04 0.89 0.13 2shpA1 LYS 99 H 0.11 0.51 0.15 -0.55 8.42 8.65 2shpA1 LYS 99 HA -0.06 0.20 0.90 -0.75 4.32 4.60 2shpA1 LYS 99 HB2 -0.40 0.04 0.18 -0.04 1.87 1.65 2shpA1 LYS 99 HB3 -1.26 -0.01 -0.05 -0.04 1.79 0.43 2shpA1 LYS 99 HG2 -0.25 0.03 -0.05 -0.04 1.46 1.14 2shpA1 LYS 99 HG3 -0.13 -0.11 -0.30 -0.04 1.46 0.88 2shpA1 LYS 99 HD2 -0.11 -0.05 -0.06 -0.04 1.69 1.43 2shpA1 LYS 99 HD3 -0.29 0.07 -0.01 -0.04 1.68 1.41 2shpA1 LYS 99 HE2 -0.22 -0.05 -0.05 -0.04 2.99 2.63 2shpA1 LYS 99 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.80 2shpA1 TYR 100 H 0.15 0.67 0.23 -0.55 8.29 8.79 2shpA1 TYR 100 HA 0.06 0.24 0.85 -0.75 4.56 4.95 2shpA1 TYR 100 HB2 0.02 -0.09 0.03 -0.04 3.06 2.98 2shpA1 TYR 100 HB3 0.01 0.04 -0.07 -0.04 2.98 2.92 2shpA1 TYR 100 HD2 0.04 0.02 -0.22 -0.04 7.15 6.94 2shpA1 TYR 100 HE2 0.02 0.07 -0.03 -0.04 6.85 6.87 2shpA1 PRO 101 HA -1.07 0.12 0.50 -0.51 4.44 3.48 2shpA1 PRO 101 HB2 0.09 -0.04 0.02 -0.04 2.28 2.31 2shpA1 PRO 101 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.89 2shpA1 PRO 101 HG2 0.14 0.02 0.04 -0.04 2.03 2.19 2shpA1 PRO 101 HG3 0.07 0.05 -0.04 -0.04 2.03 2.07 2shpA1 PRO 101 HD2 0.10 0.08 0.19 -0.04 3.68 4.01 2shpA1 PRO 101 HD3 0.13 0.35 0.16 -0.04 3.65 4.25 2shpA1 LEU 102 H -0.25 0.62 0.39 -0.55 8.37 8.59 2shpA1 LEU 102 HA 0.02 0.06 0.63 -0.75 4.35 4.31 2shpA1 LEU 102 HB2 -0.02 -0.04 0.09 -0.04 1.64 1.63 2shpA1 LEU 102 HB3 0.03 -0.00 0.13 -0.04 1.64 1.76 2shpA1 LEU 102 HG 0.01 -0.06 -0.22 -0.04 1.64 1.33 2shpA1 LEU 102 HD13 0.08 0.02 -0.19 -0.04 0.93 0.80 2shpA1 LEU 102 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 2shpA1 ASN 103 H 0.05 0.20 0.09 -0.55 8.53 8.32 2shpA1 ASN 103 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.99 2shpA1 ASN 103 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 2shpA1 ASN 103 HA 0.02 0.10 0.03 -0.75 4.76 4.17 2shpA1 ASN 103 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 2shpA1 ASN 103 HB3 -0.03 0.04 -0.05 -0.04 2.79 2.71 2shpA1 CYS 104 H -0.21 0.33 0.22 -0.55 8.50 8.29 2shpA1 CYS 104 HA -0.32 0.08 0.83 -0.75 4.58 4.41 2shpA1 CYS 104 HB2 -0.99 0.20 -0.02 -0.04 2.97 2.13 2shpA1 CYS 104 HB3 -0.35 0.03 0.15 -0.04 2.97 2.77 2shpA1 ALA 105 H -0.08 0.19 0.16 -0.55 8.40 8.12 2shpA1 ALA 105 HA -0.06 0.11 0.65 -0.75 4.34 4.29 2shpA1 ALA 105 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2shpA1 ASP 106 H -0.13 0.05 -0.06 -0.55 8.40 7.72 2shpA1 ASP 106 HA -0.15 0.11 0.46 -0.75 4.63 4.29 2shpA1 ASP 106 HB2 -0.08 0.02 0.14 -0.04 2.71 2.75 2shpA1 ASP 106 HB3 -0.13 0.03 0.10 -0.04 2.70 2.65 2shpA1 PRO 107 HA -0.37 0.19 0.61 -0.51 4.44 4.36 2shpA1 PRO 107 HB2 -0.86 0.03 0.04 -0.04 2.28 1.45 2shpA1 PRO 107 HB3 -0.32 -0.06 0.07 -0.04 2.02 1.67 2shpA1 PRO 107 HG2 -1.56 0.06 -0.03 -0.04 2.03 0.45 2shpA1 PRO 107 HG3 -0.90 0.01 0.04 -0.04 2.03 1.15 2shpA1 PRO 107 HD2 -0.33 0.07 0.23 -0.04 3.68 3.61 2shpA1 PRO 107 HD3 -0.33 0.28 0.28 -0.04 3.65 3.84 2shpA1 THR 108 H -0.23 0.06 -0.37 -0.55 8.28 7.19 2shpA1 THR 108 HA 0.17 0.09 0.06 -0.75 4.39 3.96 2shpA1 THR 108 HB 0.03 0.08 -0.07 -0.04 4.32 4.32 2shpA1 THR 108 HG23 0.08 0.00 0.00 -0.04 1.22 1.27 2shpA1 SER 109 H -0.16 0.04 -0.25 -0.55 8.46 7.54 2shpA1 SER 109 HA -0.15 0.21 0.57 -0.75 4.49 4.37 2shpA1 SER 109 HB2 -0.17 0.04 -0.04 -0.04 3.95 3.74 2shpA1 SER 109 HB3 -0.20 0.04 -0.02 -0.04 3.93 3.71 2shpA1 GLU 110 H -0.33 0.49 -0.48 -0.55 8.60 7.74 2shpA1 GLU 110 HA -0.51 0.12 0.81 -0.75 4.29 3.96 2shpA1 GLU 110 HB2 -1.34 0.05 0.13 -0.04 2.09 0.88 2shpA1 GLU 110 HB3 -2.27 -0.12 0.04 -0.04 1.99 -0.40 2shpA1 GLU 110 HG2 -0.54 -0.03 -0.07 -0.04 2.34 1.65 2shpA1 GLU 110 HG3 -1.04 -0.12 0.06 -0.04 2.34 1.20 2shpA1 ARG 111 H -0.44 0.18 0.14 -0.55 8.46 7.79 2shpA1 ARG 111 HA -0.14 0.12 0.23 -0.75 4.34 3.80 2shpA1 ARG 111 HB2 -0.14 -0.02 0.14 -0.04 1.90 1.83 2shpA1 ARG 111 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.62 2shpA1 ARG 111 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.55 2shpA1 ARG 111 HG3 -0.09 0.01 -0.02 -0.04 1.67 1.54 2shpA1 ARG 111 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 2shpA1 ARG 111 HD3 -0.08 0.01 0.02 -0.04 3.22 3.13 2shpA1 TRP 112 H -0.78 -0.02 -0.26 -0.55 7.97 6.36 2shpA1 TRP 112 HE1 0.06 0.06 -0.05 -0.04 10.20 10.23 2shpA1 TRP 112 HA -0.27 0.24 0.78 -0.75 4.62 4.61 2shpA1 TRP 112 HB2 -0.16 -0.13 -0.06 -0.04 3.23 2.84 2shpA1 TRP 112 HB3 -0.73 0.06 -0.03 -0.04 3.23 2.49 2shpA1 TRP 112 HD1 0.06 0.08 -0.06 -0.04 7.22 7.25 2shpA1 TRP 112 HE3 0.12 -0.04 -0.44 -0.04 7.59 7.20 2shpA1 TRP 112 HZ2 -0.06 -0.00 -0.04 -0.04 7.44 7.30 2shpA1 TRP 112 HZ3 -0.05 -0.06 -0.10 -0.04 7.13 6.88 2shpA1 TRP 112 HH2 -0.18 -0.16 -0.23 -0.04 7.19 6.58 2shpA1 PHE 113 H -0.27 0.29 -0.30 -0.55 8.34 7.50 2shpA1 PHE 113 HA 0.21 0.05 0.77 -0.75 4.62 4.90 2shpA1 PHE 113 HB2 -0.31 -0.14 0.05 -0.04 3.15 2.71 2shpA1 PHE 113 HB3 -0.27 0.26 0.09 -0.04 3.06 3.09 2shpA1 PHE 113 HD2 0.11 0.07 -0.17 -0.04 7.28 7.25 2shpA1 PHE 113 HE2 0.29 -0.02 -0.17 -0.04 7.38 7.45 2shpA1 PHE 113 HZ 0.31 -0.04 -0.09 -0.04 7.32 7.47 2shpA1 HIS 114 H -0.37 0.51 0.41 -0.55 8.41 8.42 2shpA1 HIS 114 HA -0.20 0.25 0.90 -0.75 4.63 4.83 2shpA1 HIS 114 HB2 -0.09 -0.11 0.11 -0.04 3.26 3.13 2shpA1 HIS 114 HB3 -0.04 0.04 0.02 -0.04 3.20 3.18 2shpA1 HIS 114 HD2 -0.03 -0.10 -0.09 -0.04 6.97 6.70 2shpA1 HIS 114 HE1 -0.04 0.23 -0.03 -0.04 7.75 7.87 2shpA1 GLY 115 H -0.50 0.17 0.36 -0.55 8.43 7.91 2shpA1 GLY 115 HA2 -0.03 -0.36 0.50 -0.51 4.01 3.61 2shpA1 GLY 115 HA3 -0.14 0.13 0.56 -0.51 4.01 4.06 2shpA1 HIS 116 H 0.12 0.08 0.15 -0.55 8.41 8.21 2shpA1 HIS 116 HA -0.01 -0.02 0.26 -0.75 4.63 4.11 2shpA1 HIS 116 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.33 2shpA1 HIS 116 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 2shpA1 HIS 116 HD2 -0.01 -0.05 0.05 -0.04 6.97 6.90 2shpA1 HIS 116 HE1 -0.09 0.01 -0.05 -0.04 7.75 7.58 2shpA1 LEU 117 H -0.04 0.02 -0.37 -0.55 8.37 7.43 2shpA1 LEU 117 HA -0.20 0.13 0.88 -0.75 4.35 4.40 2shpA1 LEU 117 HB2 -0.17 0.25 -0.22 -0.04 1.64 1.47 2shpA1 LEU 117 HB3 -0.02 -0.16 -0.05 -0.04 1.64 1.38 2shpA1 LEU 117 HG 0.02 -0.03 -0.22 -0.04 1.64 1.36 2shpA1 LEU 117 HD13 -0.06 -0.06 -0.07 -0.04 0.93 0.70 2shpA1 LEU 117 HD23 0.15 0.01 -0.11 -0.04 0.89 0.91 2shpA1 SER 118 H -0.07 0.17 0.14 -0.55 8.46 8.16 2shpA1 SER 118 HA -0.02 0.19 0.66 -0.75 4.49 4.56 2shpA1 SER 118 HB2 -0.03 0.07 0.11 -0.04 3.95 4.06 2shpA1 SER 118 HB3 -0.04 0.14 0.11 -0.04 3.93 4.10 2shpA1 GLY 119 H -0.02 0.19 0.16 -0.55 8.43 8.21 2shpA1 GLY 119 HA2 0.10 0.15 0.22 -0.51 4.01 3.97 2shpA1 GLY 119 HA3 -0.07 0.10 0.30 -0.51 4.01 3.83 2shpA1 LYS 120 H -0.01 0.05 -0.12 -0.55 8.42 7.79 2shpA1 LYS 120 HA 0.03 0.19 0.47 -0.75 4.32 4.27 2shpA1 LYS 120 HB2 0.00 0.09 0.03 -0.04 1.87 1.95 2shpA1 LYS 120 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 2shpA1 LYS 120 HG2 -0.01 -0.23 0.04 -0.04 1.46 1.22 2shpA1 LYS 120 HG3 -0.01 0.09 -0.09 -0.04 1.46 1.40 2shpA1 LYS 120 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 2shpA1 LYS 120 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2shpA1 LYS 120 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2shpA1 LYS 120 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2shpA1 GLU 121 H 0.00 -0.03 -0.33 -0.55 8.60 7.70 2shpA1 GLU 121 HA 0.00 0.13 0.47 -0.75 4.29 4.14 2shpA1 GLU 121 HB2 -0.02 -0.15 0.13 -0.04 2.09 2.00 2shpA1 GLU 121 HB3 -0.03 0.11 0.02 -0.04 1.99 2.05 2shpA1 GLU 121 HG2 -0.04 0.08 0.03 -0.04 2.34 2.37 2shpA1 GLU 121 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 2shpA1 ALA 122 H 0.04 0.60 -0.14 -0.55 8.40 8.36 2shpA1 ALA 122 HA 0.05 0.05 0.25 -0.75 4.34 3.94 2shpA1 ALA 122 HB3 0.09 0.03 -0.05 -0.04 1.41 1.44 2shpA1 GLU 123 H 0.09 0.27 -0.53 -0.55 8.60 7.89 2shpA1 GLU 123 HA 0.04 0.04 0.25 -0.75 4.29 3.86 2shpA1 GLU 123 HB2 0.06 0.08 0.11 -0.04 2.09 2.31 2shpA1 GLU 123 HB3 0.05 0.00 -0.09 -0.04 1.99 1.91 2shpA1 GLU 123 HG2 0.14 -0.03 -0.07 -0.04 2.34 2.34 2shpA1 GLU 123 HG3 0.24 0.26 0.03 -0.04 2.34 2.83 2shpA1 LYS 124 H 0.03 0.46 -0.19 -0.55 8.42 8.16 2shpA1 LYS 124 HA 0.01 0.03 0.41 -0.75 4.32 4.02 2shpA1 LYS 124 HB2 0.01 0.07 0.29 -0.04 1.87 2.20 2shpA1 LYS 124 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 2shpA1 LYS 124 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 2shpA1 LYS 124 HG3 0.00 -0.07 0.01 -0.04 1.46 1.37 2shpA1 LYS 124 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2shpA1 LYS 124 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2shpA1 LYS 124 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2shpA1 LYS 124 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2shpA1 LEU 125 H 0.02 0.61 -0.11 -0.55 8.37 8.34 2shpA1 LEU 125 HA 0.01 0.01 0.20 -0.75 4.35 3.81 2shpA1 LEU 125 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 2shpA1 LEU 125 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 2shpA1 LEU 125 HG 0.00 0.05 0.04 -0.04 1.64 1.69 2shpA1 LEU 125 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2shpA1 LEU 125 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2shpA1 LEU 126 H 0.02 0.61 -0.15 -0.55 8.37 8.31 2shpA1 LEU 126 HA 0.02 -0.02 0.33 -0.75 4.35 3.93 2shpA1 LEU 126 HB2 0.01 0.08 0.04 -0.04 1.64 1.73 2shpA1 LEU 126 HB3 0.01 -0.01 -0.10 -0.04 1.64 1.50 2shpA1 LEU 126 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 2shpA1 LEU 126 HD13 -0.04 -0.01 -0.33 -0.04 0.93 0.51 2shpA1 LEU 126 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 2shpA1 THR 127 H 0.02 0.59 -0.29 -0.55 8.28 8.04 2shpA1 THR 127 HA 0.02 0.08 0.46 -0.75 4.39 4.19 2shpA1 THR 127 HB 0.01 0.05 0.11 -0.04 4.32 4.46 2shpA1 THR 127 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2shpA1 GLU 128 H 0.01 0.44 -0.11 -0.55 8.60 8.39 2shpA1 GLU 128 HA 0.01 0.01 0.38 -0.75 4.29 3.93 2shpA1 GLU 128 HB2 0.01 0.06 0.01 -0.04 2.09 2.13 2shpA1 GLU 128 HB3 0.01 -0.01 -0.10 -0.04 1.99 1.85 2shpA1 GLU 128 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2shpA1 GLU 128 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 2shpA1 LYS 129 H 0.01 0.64 0.13 -0.55 8.42 8.64 2shpA1 LYS 129 HA 0.01 0.17 0.88 -0.75 4.32 4.62 2shpA1 LYS 129 HB2 0.01 0.04 0.05 -0.04 1.87 1.94 2shpA1 LYS 129 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 2shpA1 LYS 129 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2shpA1 LYS 129 HG3 0.01 -0.08 -0.22 -0.04 1.46 1.12 2shpA1 LYS 129 HD2 0.00 0.11 0.03 -0.04 1.69 1.78 2shpA1 LYS 129 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 2shpA1 LYS 129 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.85 2shpA1 LYS 129 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2shpA1 GLY 130 H 0.02 0.18 -0.17 -0.55 8.43 7.90 2shpA1 GLY 130 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 2shpA1 GLY 130 HA3 0.02 0.06 0.39 -0.51 4.01 3.97 2shpA1 LYS 131 H 0.03 0.10 0.18 -0.55 8.42 8.18 2shpA1 LYS 131 HA 0.05 0.19 0.44 -0.75 4.32 4.24 2shpA1 LYS 131 HB2 0.03 -0.00 0.00 -0.04 1.87 1.87 2shpA1 LYS 131 HB3 0.06 -0.01 0.09 -0.04 1.79 1.90 2shpA1 LYS 131 HG2 0.04 -0.11 0.10 -0.04 1.46 1.45 2shpA1 LYS 131 HG3 0.03 0.26 0.09 -0.04 1.46 1.80 2shpA1 LYS 131 HD2 0.03 0.03 -0.06 -0.04 1.69 1.64 2shpA1 LYS 131 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 2shpA1 LYS 131 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2shpA1 LYS 131 HE3 0.02 -0.08 0.02 -0.04 2.99 2.91 2shpA1 HIS 132 H 0.13 0.09 0.03 -0.55 8.41 8.11 2shpA1 HIS 132 HA 0.02 0.11 0.31 -0.75 4.63 4.32 2shpA1 HIS 132 HB2 0.01 -0.04 -0.08 -0.04 3.26 3.11 2shpA1 HIS 132 HB3 0.01 -0.03 0.09 -0.04 3.20 3.24 2shpA1 HIS 132 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 2shpA1 HIS 132 HE1 -0.00 0.02 0.18 -0.04 7.75 7.90 2shpA1 GLY 133 H -0.12 0.83 0.50 -0.55 8.43 9.09 2shpA1 GLY 133 HA2 -0.23 0.40 0.54 -0.51 4.01 4.20 2shpA1 GLY 133 HA3 -0.25 -0.00 0.55 -0.51 4.01 3.80 2shpA1 SER 134 H 0.01 0.49 -0.30 -0.55 8.46 8.11 2shpA1 SER 134 HA 0.06 0.37 0.68 -0.75 4.49 4.85 2shpA1 SER 134 HB2 0.03 0.04 0.24 -0.04 3.95 4.21 2shpA1 SER 134 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2shpA1 PHE 135 H -0.12 0.43 0.36 -0.55 8.34 8.46 2shpA1 PHE 135 HA -0.05 0.25 0.88 -0.75 4.62 4.94 2shpA1 PHE 135 HB2 -0.09 -0.03 0.11 -0.04 3.15 3.09 2shpA1 PHE 135 HB3 -0.08 0.09 -0.21 -0.04 3.06 2.81 2shpA1 PHE 135 HD2 -0.11 0.11 -0.14 -0.04 7.28 7.10 2shpA1 PHE 135 HE2 -0.42 -0.01 -0.41 -0.04 7.38 6.50 2shpA1 PHE 135 HZ -0.05 -0.00 -0.20 -0.04 7.32 7.03 2shpA1 LEU 136 H 0.13 0.52 0.36 -0.55 8.37 8.83 2shpA1 LEU 136 HA -0.10 0.11 0.51 -0.75 4.35 4.11 2shpA1 LEU 136 HB2 -0.62 0.11 0.14 -0.04 1.64 1.24 2shpA1 LEU 136 HB3 -0.21 0.11 0.05 -0.04 1.64 1.55 2shpA1 LEU 136 HG -0.03 -0.05 0.00 -0.04 1.64 1.52 2shpA1 LEU 136 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.51 2shpA1 LEU 136 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73 2shpA1 VAL 137 H 0.12 0.79 0.29 -0.55 8.24 8.88 2shpA1 VAL 137 HA 0.14 0.41 1.24 -0.75 4.13 5.17 2shpA1 VAL 137 HB 0.62 -0.06 0.06 -0.04 2.12 2.69 2shpA1 VAL 137 HG13 0.29 -0.02 -0.12 -0.04 0.97 1.08 2shpA1 VAL 137 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 2shpA1 ARG 138 H 0.18 0.72 0.40 -0.55 8.46 9.20 2shpA1 ARG 138 HA 0.02 -0.09 1.03 -0.75 4.34 4.55 2shpA1 ARG 138 HB2 0.04 0.16 0.09 -0.04 1.90 2.15 2shpA1 ARG 138 HB3 0.03 0.06 -0.01 -0.04 1.80 1.85 2shpA1 ARG 138 HG2 0.08 0.05 -0.09 -0.04 1.67 1.66 2shpA1 ARG 138 HG3 0.11 -0.08 -0.04 -0.04 1.67 1.62 2shpA1 ARG 138 HD2 0.05 0.01 -0.28 -0.04 3.22 2.96 2shpA1 ARG 138 HD3 0.11 -0.01 -0.20 -0.04 3.22 3.08 2shpA1 GLU 139 H 0.05 -0.02 0.21 -0.55 8.60 8.29 2shpA1 GLU 139 HA -0.39 0.21 0.81 -0.75 4.29 4.17 2shpA1 GLU 139 HB2 -0.02 -0.11 0.10 -0.04 2.09 2.02 2shpA1 GLU 139 HB3 -0.16 0.14 0.04 -0.04 1.99 1.97 2shpA1 GLU 139 HG2 -0.01 0.13 0.06 -0.04 2.34 2.49 2shpA1 GLU 139 HG3 0.22 -0.10 0.14 -0.04 2.34 2.56 2shpA1 SER 140 H -0.24 0.73 0.21 -0.55 8.46 8.60 2shpA1 SER 140 HA -0.01 0.01 0.49 -0.75 4.49 4.23 2shpA1 SER 140 HB2 0.05 0.05 -0.28 -0.04 3.95 3.73 2shpA1 SER 140 HB3 -0.01 0.18 -0.03 -0.04 3.93 4.03 2shpA1 GLN 141 H -0.03 0.13 0.12 -0.55 8.47 8.14 2shpA1 GLN 141 HE21 -0.03 0.02 -0.20 -0.04 6.97 6.72 2shpA1 GLN 141 HE22 -0.02 -0.00 -0.31 -0.04 7.69 7.31 2shpA1 GLN 141 HA -0.04 0.15 0.43 -0.75 4.36 4.15 2shpA1 GLN 141 HB2 -0.05 -0.07 0.01 -0.04 2.15 2.00 2shpA1 GLN 141 HB3 -0.04 0.06 0.02 -0.04 2.02 2.02 2shpA1 GLN 141 HG2 -0.03 0.06 -0.17 -0.04 2.40 2.22 2shpA1 GLN 141 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.34 2shpA1 SER 142 H -0.09 -0.08 -0.09 -0.55 8.46 7.66 2shpA1 SER 142 HA -0.20 0.12 0.54 -0.75 4.49 4.20 2shpA1 SER 142 HB2 -0.20 -0.03 0.10 -0.04 3.95 3.79 2shpA1 SER 142 HB3 -0.35 -0.16 0.12 -0.04 3.93 3.49 2shpA1 HIS 143 H -0.27 0.03 -0.09 -0.55 8.41 7.54 2shpA1 HIS 143 HA -0.01 0.24 0.57 -0.75 4.63 4.68 2shpA1 HIS 143 HB2 0.00 -0.05 0.08 -0.04 3.26 3.25 2shpA1 HIS 143 HB3 0.00 0.07 0.03 -0.04 3.20 3.26 2shpA1 HIS 143 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 2shpA1 HIS 143 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 2shpA1 PRO 144 HA -0.02 0.14 0.23 -0.51 4.44 4.28 2shpA1 PRO 144 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2shpA1 PRO 144 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2shpA1 PRO 144 HG2 0.02 -0.01 0.18 -0.04 2.03 2.18 2shpA1 PRO 144 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 2shpA1 PRO 144 HD2 0.05 0.01 0.21 -0.04 3.68 3.91 2shpA1 PRO 144 HD3 -0.00 0.43 0.33 -0.04 3.65 4.37 2shpA1 GLY 145 H -0.08 0.23 0.24 -0.55 8.43 8.26 2shpA1 GLY 145 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 2shpA1 GLY 145 HA3 0.04 0.19 0.83 -0.51 4.01 4.56 2shpA1 ASP 146 H 0.01 0.40 0.11 -0.55 8.40 8.38 2shpA1 ASP 146 HA 0.19 0.06 0.71 -0.75 4.63 4.84 2shpA1 ASP 146 HB2 0.11 0.13 0.20 -0.04 2.71 3.10 2shpA1 ASP 146 HB3 0.12 0.11 0.21 -0.04 2.70 3.10 2shpA1 PHE 147 H 0.29 0.76 0.42 -0.55 8.34 9.25 2shpA1 PHE 147 HA 0.14 0.08 1.04 -0.75 4.62 5.12 2shpA1 PHE 147 HB2 0.13 -0.02 0.04 -0.04 3.15 3.26 2shpA1 PHE 147 HB3 0.14 0.02 0.09 -0.04 3.06 3.26 2shpA1 PHE 147 HD2 0.29 0.02 -0.23 -0.04 7.28 7.31 2shpA1 PHE 147 HE2 0.44 0.01 -0.06 -0.04 7.38 7.73 2shpA1 PHE 147 HZ 0.17 -0.02 -0.04 -0.04 7.32 7.39 2shpA1 VAL 148 H 0.28 0.72 0.31 -0.55 8.24 8.99 2shpA1 VAL 148 HA 0.14 0.24 0.83 -0.75 4.13 4.58 2shpA1 VAL 148 HB 0.14 -0.04 -0.05 -0.04 2.12 2.13 2shpA1 VAL 148 HG13 0.16 0.01 -0.24 -0.04 0.97 0.87 2shpA1 VAL 148 HG23 0.09 -0.01 -0.33 -0.04 0.95 0.66 2shpA1 LEU 149 H 0.07 0.66 0.18 -0.55 8.37 8.73 2shpA1 LEU 149 HA 0.05 0.31 1.07 -0.75 4.35 5.03 2shpA1 LEU 149 HB2 -0.05 -0.04 0.03 -0.04 1.64 1.54 2shpA1 LEU 149 HB3 -0.04 0.01 0.20 -0.04 1.64 1.76 2shpA1 LEU 149 HG -0.07 0.01 -0.28 -0.04 1.64 1.27 2shpA1 LEU 149 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 2shpA1 LEU 149 HD23 -0.20 0.00 -0.08 -0.04 0.89 0.57 2shpA1 SER 150 H 0.02 0.65 0.26 -0.55 8.46 8.85 2shpA1 SER 150 HA -0.21 0.33 1.13 -0.75 4.49 4.99 2shpA1 SER 150 HB2 -0.07 -0.01 0.03 -0.04 3.95 3.87 2shpA1 SER 150 HB3 -0.33 0.03 -0.09 -0.04 3.93 3.50 2shpA1 VAL 151 H -0.14 0.69 0.31 -0.55 8.24 8.56 2shpA1 VAL 151 HA 0.04 0.31 1.15 -0.75 4.13 4.86 2shpA1 VAL 151 HB -0.04 -0.12 -0.08 -0.04 2.12 1.84 2shpA1 VAL 151 HG13 -0.01 0.04 -0.36 -0.04 0.97 0.60 2shpA1 VAL 151 HG23 -0.06 0.01 -0.35 -0.04 0.95 0.51 2shpA1 ARG 152 H 0.03 0.80 0.27 -0.55 8.46 9.01 2shpA1 ARG 152 HA 0.02 0.20 0.83 -0.75 4.34 4.63 2shpA1 ARG 152 HB2 0.02 -0.04 0.12 -0.04 1.90 1.96 2shpA1 ARG 152 HB3 0.05 0.10 0.04 -0.04 1.80 1.94 2shpA1 ARG 152 HG2 0.03 0.13 -0.10 -0.04 1.67 1.69 2shpA1 ARG 152 HG3 0.02 -0.03 -0.19 -0.04 1.67 1.43 2shpA1 ARG 152 HD2 0.05 -0.12 -0.55 -0.04 3.22 2.56 2shpA1 ARG 152 HD3 0.05 0.07 -0.38 -0.04 3.22 2.92 2shpA1 THR 153 H 0.05 0.60 0.35 -0.55 8.28 8.73 2shpA1 THR 153 HA 0.39 0.09 0.98 -0.75 4.39 5.10 2shpA1 THR 153 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 2shpA1 THR 153 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 2shpA1 GLY 154 H -0.07 0.22 0.21 -0.55 8.43 8.25 2shpA1 GLY 154 HA2 -0.02 0.28 0.80 -0.51 4.01 4.56 2shpA1 GLY 154 HA3 0.03 0.04 -0.09 -0.51 4.01 3.47 2shpA1 ASP 155 H -0.03 0.32 -0.46 -0.55 8.40 7.68 2shpA1 ASP 155 HA -0.04 -0.08 0.38 -0.75 4.63 4.14 2shpA1 ASP 155 HB2 -0.05 -0.05 0.21 -0.04 2.71 2.77 2shpA1 ASP 155 HB3 -0.12 0.14 0.34 -0.04 2.70 3.02 2shpA1 ASN 161 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 2shpA1 ASN 161 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2shpA1 ASN 161 HA 0.01 -0.01 0.18 -0.75 4.76 4.18 2shpA1 ASN 161 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 2shpA1 ASN 161 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 2shpA1 ASP 162 H 0.01 0.15 0.03 -0.55 8.40 8.05 2shpA1 ASP 162 HA 0.01 0.09 0.72 -0.75 4.63 4.70 2shpA1 ASP 162 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 2shpA1 ASP 162 HB3 0.03 0.05 0.20 -0.04 2.70 2.93 2shpA1 GLY 163 H -0.01 0.33 0.08 -0.55 8.43 8.28 2shpA1 GLY 163 HA2 -0.00 0.04 0.00 -0.51 4.01 3.54 2shpA1 GLY 163 HA3 -0.02 0.15 0.34 -0.51 4.01 3.98 2shpA1 LYS 164 H 0.01 0.26 0.30 -0.55 8.42 8.43 2shpA1 LYS 164 HA 0.02 0.09 0.27 -0.75 4.32 3.95 2shpA1 LYS 164 HB2 0.01 -0.16 0.12 -0.04 1.87 1.80 2shpA1 LYS 164 HB3 0.01 0.08 0.00 -0.04 1.79 1.84 2shpA1 LYS 164 HG2 0.01 0.07 0.15 -0.04 1.46 1.65 2shpA1 LYS 164 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2shpA1 LYS 164 HD2 0.01 0.11 0.03 -0.04 1.69 1.81 2shpA1 LYS 164 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2shpA1 LYS 164 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2shpA1 LYS 164 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 2shpA1 SER 165 H 0.00 0.02 -0.01 -0.55 8.46 7.93 2shpA1 SER 165 HA 0.00 -0.07 0.41 -0.75 4.49 4.07 2shpA1 SER 165 HB2 0.00 0.31 0.34 -0.04 3.95 4.56 2shpA1 SER 165 HB3 0.00 -0.08 0.17 -0.04 3.93 3.98 2shpA1 LYS 166 H 0.02 0.74 0.46 -0.55 8.42 9.09 2shpA1 LYS 166 HA 0.02 0.10 0.84 -0.75 4.32 4.53 2shpA1 LYS 166 HB2 0.01 -0.03 -0.28 -0.04 1.87 1.54 2shpA1 LYS 166 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 2shpA1 LYS 166 HG2 0.02 0.07 -0.25 -0.04 1.46 1.26 2shpA1 LYS 166 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.38 2shpA1 LYS 166 HD2 0.02 -0.03 -0.21 -0.04 1.69 1.42 2shpA1 LYS 166 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.52 2shpA1 LYS 166 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 2shpA1 LYS 166 HE3 0.02 0.04 -0.08 -0.04 2.99 2.93 2shpA1 VAL 167 H 0.03 0.16 0.17 -0.55 8.24 8.05 2shpA1 VAL 167 HA -0.02 0.36 0.95 -0.75 4.13 4.67 2shpA1 VAL 167 HB 0.03 -0.06 0.03 -0.04 2.12 2.07 2shpA1 VAL 167 HG13 -0.21 -0.03 -0.33 -0.04 0.97 0.37 2shpA1 VAL 167 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2shpA1 THR 168 H -0.07 0.74 0.29 -0.55 8.28 8.69 2shpA1 THR 168 HA 0.05 0.15 0.91 -0.75 4.39 4.75 2shpA1 THR 168 HB -0.03 0.03 0.04 -0.04 4.32 4.32 2shpA1 THR 168 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2shpA1 HIS 169 H 0.17 0.20 0.16 -0.55 8.41 8.39 2shpA1 HIS 169 HA 0.01 0.34 1.03 -0.75 4.63 5.26 2shpA1 HIS 169 HB2 0.02 -0.03 0.09 -0.04 3.26 3.31 2shpA1 HIS 169 HB3 0.02 -0.03 -0.07 -0.04 3.20 3.07 2shpA1 HIS 169 HD2 0.01 0.02 -0.15 -0.04 6.97 6.81 2shpA1 HIS 169 HE1 0.01 0.15 -0.03 -0.04 7.75 7.84 2shpA1 VAL 170 H 0.04 0.82 0.22 -0.55 8.24 8.78 2shpA1 VAL 170 HA 0.02 0.13 0.95 -0.75 4.13 4.48 2shpA1 VAL 170 HB -0.05 -0.02 0.18 -0.04 2.12 2.19 2shpA1 VAL 170 HG13 -0.09 0.04 -0.08 -0.04 0.97 0.81 2shpA1 VAL 170 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 2shpA1 MET 171 H 0.04 0.17 0.11 -0.55 8.47 8.23 2shpA1 MET 171 HA 0.09 0.05 0.55 -0.75 4.52 4.45 2shpA1 MET 171 HB2 0.03 0.02 0.04 -0.04 2.15 2.20 2shpA1 MET 171 HB3 0.05 0.00 -0.00 -0.04 2.03 2.04 2shpA1 MET 171 HG2 0.05 0.00 0.10 -0.04 2.63 2.74 2shpA1 MET 171 HG3 0.03 0.03 0.04 -0.04 2.56 2.62 2shpA1 MET 171 HE3 0.10 -0.00 -0.00 -0.04 2.10 2.16 2shpA1 ILE 172 H 0.13 0.70 0.37 -0.55 8.25 8.90 2shpA1 ILE 172 HA 0.10 0.26 0.83 -0.75 4.18 4.62 2shpA1 ILE 172 HB 0.26 -0.13 0.02 -0.04 1.89 2.00 2shpA1 ILE 172 HG12 0.04 0.02 -0.11 -0.04 1.49 1.39 2shpA1 ILE 172 HG13 0.05 0.11 -0.38 -0.04 1.21 0.95 2shpA1 ILE 172 HG23 0.23 -0.01 -0.16 -0.04 0.93 0.95 2shpA1 ILE 172 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.62 2shpA1 ARG 173 H 0.11 0.63 0.26 -0.55 8.46 8.91 2shpA1 ARG 173 HA 0.09 0.06 0.76 -0.75 4.34 4.49 2shpA1 ARG 173 HB2 0.02 0.00 0.05 -0.04 1.90 1.93 2shpA1 ARG 173 HB3 0.04 -0.03 0.05 -0.04 1.80 1.81 2shpA1 ARG 173 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.50 2shpA1 ARG 173 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 2shpA1 ARG 173 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.08 2shpA1 ARG 173 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.08 2shpA1 CYS 174 H 0.09 0.15 0.09 -0.55 8.50 8.29 2shpA1 CYS 174 HA -0.14 0.41 0.97 -0.75 4.58 5.06 2shpA1 CYS 174 HB2 0.36 0.02 -0.04 -0.04 2.97 3.27 2shpA1 CYS 174 HB3 0.16 0.01 0.03 -0.04 2.97 3.13 2shpA1 GLN 175 H -0.13 0.73 0.12 -0.55 8.47 8.64 2shpA1 GLN 175 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 2shpA1 GLN 175 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.57 2shpA1 GLN 175 HA -0.04 0.13 0.89 -0.75 4.36 4.59 2shpA1 GLN 175 HB2 -0.05 0.04 -0.06 -0.04 2.15 2.04 2shpA1 GLN 175 HB3 -0.03 0.01 0.00 -0.04 2.02 1.96 2shpA1 GLN 175 HG2 -0.02 0.04 -0.35 -0.04 2.40 2.03 2shpA1 GLN 175 HG3 -0.03 -0.01 -0.29 -0.04 2.39 2.02 2shpA1 GLU 176 H -0.04 0.17 0.10 -0.55 8.60 8.28 2shpA1 GLU 176 HA -0.03 0.04 0.32 -0.75 4.29 3.86 2shpA1 GLU 176 HB2 -0.05 0.04 -0.22 -0.04 2.09 1.82 2shpA1 GLU 176 HB3 -0.04 0.06 0.20 -0.04 1.99 2.17 2shpA1 GLU 176 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 2shpA1 GLU 176 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.25 2shpA1 LEU 177 H -0.08 0.04 -0.34 -0.55 8.37 7.44 2shpA1 LEU 177 HA -0.15 -0.02 0.16 -0.75 4.35 3.58 2shpA1 LEU 177 HB2 -0.02 -0.10 -0.29 -0.04 1.64 1.19 2shpA1 LEU 177 HB3 -0.03 0.13 0.05 -0.04 1.64 1.76 2shpA1 LEU 177 HG 0.03 0.05 0.11 -0.04 1.64 1.78 2shpA1 LEU 177 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2shpA1 LEU 177 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2shpA1 LYS 178 H -0.21 0.45 -0.53 -0.55 8.42 7.57 2shpA1 LYS 178 HA -0.19 0.24 0.73 -0.75 4.32 4.35 2shpA1 LYS 178 HB2 -0.10 0.10 -0.06 -0.04 1.87 1.76 2shpA1 LYS 178 HB3 -0.08 -0.11 -0.19 -0.04 1.79 1.38 2shpA1 LYS 178 HG2 -0.02 -0.05 -0.30 -0.04 1.46 1.06 2shpA1 LYS 178 HG3 -0.05 0.10 -0.23 -0.04 1.46 1.24 2shpA1 LYS 178 HD2 -0.05 0.00 -0.09 -0.04 1.69 1.51 2shpA1 LYS 178 HD3 -0.07 -0.06 -0.15 -0.04 1.68 1.36 2shpA1 LYS 178 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2shpA1 LYS 178 HE3 -0.04 -0.02 -0.13 -0.04 2.99 2.77 2shpA1 TYR 179 H 0.11 0.70 0.24 -0.55 8.29 8.80 2shpA1 TYR 179 HA 0.09 0.43 1.12 -0.75 4.56 5.45 2shpA1 TYR 179 HB2 0.14 -0.08 -0.07 -0.04 3.06 3.01 2shpA1 TYR 179 HB3 0.10 0.01 -0.06 -0.04 2.98 2.99 2shpA1 TYR 179 HD2 0.10 0.07 -0.29 -0.04 7.15 6.99 2shpA1 TYR 179 HE2 0.12 0.15 -0.15 -0.04 6.85 6.93 2shpA1 ASP 180 H 0.17 0.56 0.36 -0.55 8.40 8.94 2shpA1 ASP 180 HA 0.27 0.21 0.73 -0.75 4.63 5.08 2shpA1 ASP 180 HB2 0.05 0.06 0.00 -0.04 2.71 2.78 2shpA1 ASP 180 HB3 0.01 0.10 -0.17 -0.04 2.70 2.60 2shpA1 VAL 181 H 0.15 0.31 0.17 -0.55 8.24 8.31 2shpA1 VAL 181 HA 0.03 0.31 0.90 -0.75 4.13 4.61 2shpA1 VAL 181 HB -0.12 0.03 0.25 -0.04 2.12 2.24 2shpA1 VAL 181 HG13 -0.20 0.01 -0.03 -0.04 0.97 0.72 2shpA1 VAL 181 HG23 -0.07 0.01 0.07 -0.04 0.95 0.91 2shpA1 GLY 182 H 0.04 0.11 -0.43 -0.55 8.43 7.59 2shpA1 GLY 182 HA2 0.00 -0.01 0.29 -0.51 4.01 3.77 2shpA1 GLY 182 HA3 0.00 0.24 0.84 -0.51 4.01 4.58 2shpA1 GLY 183 H 0.03 0.19 -0.14 -0.55 8.43 7.97 2shpA1 GLY 183 HA2 -0.00 0.07 0.23 -0.51 4.01 3.80 2shpA1 GLY 183 HA3 0.01 0.09 0.40 -0.51 4.01 4.01 2shpA1 GLY 184 H -0.01 0.13 0.10 -0.55 8.43 8.10 2shpA1 GLY 184 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2shpA1 GLY 184 HA3 0.03 0.10 0.54 -0.51 4.01 4.16 2shpA1 GLU 185 H -0.08 0.13 0.19 -0.55 8.60 8.29 2shpA1 GLU 185 HA -0.26 0.08 0.52 -0.75 4.29 3.88 2shpA1 GLU 185 HB2 -0.31 0.00 0.10 -0.04 2.09 1.84 2shpA1 GLU 185 HB3 -0.78 0.01 0.05 -0.04 1.99 1.23 2shpA1 GLU 185 HG2 -1.08 0.02 -0.25 -0.04 2.34 0.99 2shpA1 GLU 185 HG3 -0.38 -0.01 0.04 -0.04 2.34 1.95 2shpA1 ARG 186 H -0.35 0.16 0.13 -0.55 8.46 7.85 2shpA1 ARG 186 HA -0.23 0.29 0.90 -0.75 4.34 4.55 2shpA1 ARG 186 HB2 -0.15 -0.02 0.10 -0.04 1.90 1.79 2shpA1 ARG 186 HB3 -0.11 0.02 -0.12 -0.04 1.80 1.55 2shpA1 ARG 186 HG2 -0.07 -0.02 -0.25 -0.04 1.67 1.30 2shpA1 ARG 186 HG3 -0.11 0.05 -0.29 -0.04 1.67 1.27 2shpA1 ARG 186 HD2 -0.06 -0.03 -0.13 -0.04 3.22 2.96 2shpA1 ARG 186 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.02 2shpA1 PHE 187 H -0.01 0.77 0.28 -0.55 8.34 8.82 2shpA1 PHE 187 HA -0.00 0.15 0.74 -0.75 4.62 4.76 2shpA1 PHE 187 HB2 0.08 0.02 0.05 -0.04 3.15 3.26 2shpA1 PHE 187 HB3 0.01 -0.11 0.06 -0.04 3.06 2.99 2shpA1 PHE 187 HD2 -0.01 0.06 -0.05 -0.04 7.28 7.25 2shpA1 PHE 187 HE2 -0.18 0.01 -0.03 -0.04 7.38 7.14 2shpA1 PHE 187 HZ -1.05 0.02 -0.03 -0.04 7.32 6.22 2shpA1 ASP 188 H 0.16 0.18 0.21 -0.55 8.40 8.39 2shpA1 ASP 188 HA 0.10 0.22 0.49 -0.75 4.63 4.69 2shpA1 ASP 188 HB2 0.08 -0.05 0.09 -0.04 2.71 2.79 2shpA1 ASP 188 HB3 0.07 0.05 0.12 -0.04 2.70 2.89 2shpA1 SER 189 H 0.22 0.05 -0.24 -0.55 8.46 7.94 2shpA1 SER 189 HA 0.09 0.25 0.72 -0.75 4.49 4.79 2shpA1 SER 189 HB2 -0.04 0.17 0.14 -0.04 3.95 4.18 2shpA1 SER 189 HB3 0.04 0.12 -0.21 -0.04 3.93 3.84 2shpA1 LEU 190 H -0.47 0.31 0.11 -0.55 8.37 7.78 2shpA1 LEU 190 HA -0.39 0.08 0.36 -0.75 4.35 3.65 2shpA1 LEU 190 HB2 -0.27 0.04 0.13 -0.04 1.64 1.50 2shpA1 LEU 190 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.45 2shpA1 LEU 190 HG -1.17 0.04 0.02 -0.04 1.64 0.49 2shpA1 LEU 190 HD13 -0.98 0.01 -0.04 -0.04 0.93 -0.12 2shpA1 LEU 190 HD23 -0.69 0.01 -0.07 -0.04 0.89 0.10 2shpA1 THR 191 H 0.01 0.20 -0.18 -0.55 8.28 7.76 2shpA1 THR 191 HA 0.28 0.08 0.29 -0.75 4.39 4.29 2shpA1 THR 191 HB 0.04 0.01 -0.00 -0.04 4.32 4.33 2shpA1 THR 191 HG23 0.17 0.02 -0.07 -0.04 1.22 1.29 2shpA1 ASP 192 H -0.04 0.09 -0.38 -0.55 8.40 7.53 2shpA1 ASP 192 HA -0.07 0.10 0.39 -0.75 4.63 4.30 2shpA1 ASP 192 HB2 0.08 -0.03 0.16 -0.04 2.71 2.88 2shpA1 ASP 192 HB3 0.11 0.03 0.07 -0.04 2.70 2.87 2shpA1 LEU 193 H -0.25 0.43 -0.15 -0.55 8.37 7.86 2shpA1 LEU 193 HA -1.60 0.02 0.27 -0.75 4.35 2.29 2shpA1 LEU 193 HB2 -0.12 -0.00 0.06 -0.04 1.64 1.53 2shpA1 LEU 193 HB3 -0.25 0.11 0.13 -0.04 1.64 1.58 2shpA1 LEU 193 HG 0.04 -0.00 -0.02 -0.04 1.64 1.61 2shpA1 LEU 193 HD13 0.20 -0.01 -0.23 -0.04 0.93 0.85 2shpA1 LEU 193 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.62 2shpA1 VAL 194 H -0.38 0.62 -0.14 -0.55 8.24 7.79 2shpA1 VAL 194 HA -0.38 0.02 0.19 -0.75 4.13 3.21 2shpA1 VAL 194 HB -0.64 0.05 0.08 -0.04 2.12 1.57 2shpA1 VAL 194 HG13 -0.84 0.00 -0.20 -0.04 0.97 -0.11 2shpA1 VAL 194 HG23 -1.28 0.02 -0.07 -0.04 0.95 -0.42 2shpA1 GLU 195 H -0.21 0.66 -0.09 -0.55 8.60 8.41 2shpA1 GLU 195 HA -0.12 0.07 0.48 -0.75 4.29 3.97 2shpA1 GLU 195 HB2 -0.09 0.06 0.19 -0.04 2.09 2.22 2shpA1 GLU 195 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.90 2shpA1 GLU 195 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 2shpA1 GLU 195 HG3 0.01 -0.04 0.00 -0.04 2.34 2.26 2shpA1 HIS 196 H -0.25 0.59 -0.16 -0.55 8.41 8.05 2shpA1 HIS 196 HA -0.22 0.01 0.32 -0.75 4.63 3.98 2shpA1 HIS 196 HB2 -0.36 -0.03 0.08 -0.04 3.26 2.92 2shpA1 HIS 196 HB3 -0.88 0.14 0.14 -0.04 3.20 2.56 2shpA1 HIS 196 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.91 2shpA1 HIS 196 HE1 -0.26 -0.00 -0.02 -0.04 7.75 7.42 2shpA1 TYR 197 H -0.22 0.50 -0.08 -0.55 8.29 7.93 2shpA1 TYR 197 HA -0.18 0.23 0.64 -0.75 4.56 4.50 2shpA1 TYR 197 HB2 -0.23 0.04 0.06 -0.04 3.06 2.89 2shpA1 TYR 197 HB3 -0.16 -0.07 0.10 -0.04 2.98 2.81 2shpA1 TYR 197 HD2 -0.10 0.17 0.04 -0.04 7.15 7.23 2shpA1 TYR 197 HE2 0.18 -0.05 0.02 -0.04 6.85 6.96 2shpA1 LYS 198 H -0.21 0.44 -0.25 -0.55 8.42 7.85 2shpA1 LYS 198 HA -0.21 0.05 0.73 -0.75 4.32 4.13 2shpA1 LYS 198 HB2 -0.15 0.09 0.25 -0.04 1.87 2.02 2shpA1 LYS 198 HB3 -0.11 -0.03 0.03 -0.04 1.79 1.63 2shpA1 LYS 198 HG2 -0.30 0.16 0.08 -0.04 1.46 1.35 2shpA1 LYS 198 HG3 -0.36 0.09 -0.00 -0.04 1.46 1.15 2shpA1 LYS 198 HD2 0.02 -0.13 -0.12 -0.04 1.69 1.42 2shpA1 LYS 198 HD3 -0.04 -0.09 -0.06 -0.04 1.68 1.45 2shpA1 LYS 198 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2shpA1 LYS 198 HE3 0.01 0.25 0.02 -0.04 2.99 3.23 2shpA1 LYS 199 H -0.19 0.40 -0.12 -0.55 8.42 7.96 2shpA1 LYS 199 HA -0.10 0.12 0.68 -0.75 4.32 4.27 2shpA1 LYS 199 HB2 -0.21 0.04 0.07 -0.04 1.87 1.72 2shpA1 LYS 199 HB3 -0.11 -0.07 0.05 -0.04 1.79 1.62 2shpA1 LYS 199 HG2 -0.08 -0.00 -0.04 -0.04 1.46 1.29 2shpA1 LYS 199 HG3 -0.12 0.22 0.06 -0.04 1.46 1.58 2shpA1 LYS 199 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 2shpA1 LYS 199 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2shpA1 LYS 199 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2shpA1 LYS 199 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2shpA1 ASN 200 H -0.29 0.38 -0.16 -0.55 8.53 7.92 2shpA1 ASN 200 HD21 -0.14 -0.08 -0.11 -0.04 7.03 6.66 2shpA1 ASN 200 HD22 -0.12 0.10 -0.04 -0.04 7.74 7.64 2shpA1 ASN 200 HA -0.11 0.18 0.85 -0.75 4.76 4.92 2shpA1 ASN 200 HB2 -0.51 0.01 0.20 -0.04 2.88 2.54 2shpA1 ASN 200 HB3 -0.14 -0.07 0.06 -0.04 2.79 2.60 2shpA1 PRO 201 HA 0.00 0.16 0.29 -0.51 4.44 4.39 2shpA1 PRO 201 HB2 -0.02 -0.08 -0.10 -0.04 2.28 2.03 2shpA1 PRO 201 HB3 -0.05 0.03 -0.25 -0.04 2.02 1.72 2shpA1 PRO 201 HG2 -0.04 -0.04 -0.06 -0.04 2.03 1.85 2shpA1 PRO 201 HG3 -0.07 0.17 -0.11 -0.04 2.03 1.99 2shpA1 PRO 201 HD2 -0.04 0.01 -0.00 -0.04 3.68 3.61 2shpA1 PRO 201 HD3 -0.07 0.31 -0.64 -0.04 3.65 3.21 2shpA1 MET 202 H 0.05 0.15 0.22 -0.55 8.47 8.34 2shpA1 MET 202 HA 0.05 0.02 0.59 -0.75 4.52 4.43 2shpA1 MET 202 HB2 -0.10 -0.01 0.12 -0.04 2.15 2.12 2shpA1 MET 202 HB3 -0.08 -0.01 -0.01 -0.04 2.03 1.90 2shpA1 MET 202 HG2 -0.23 -0.00 0.10 -0.04 2.63 2.45 2shpA1 MET 202 HG3 -0.27 0.07 0.16 -0.04 2.56 2.48 2shpA1 MET 202 HE3 -0.36 0.01 -0.00 -0.04 2.10 1.71 2shpA1 VAL 203 H 0.02 0.13 0.17 -0.55 8.24 8.00 2shpA1 VAL 203 HA 0.00 0.23 1.03 -0.75 4.13 4.63 2shpA1 VAL 203 HB 0.01 -0.08 0.04 -0.04 2.12 2.05 2shpA1 VAL 203 HG13 0.01 0.04 -0.21 -0.04 0.97 0.76 2shpA1 VAL 203 HG23 0.01 0.03 -0.09 -0.04 0.95 0.87 2shpA1 GLU 204 H 0.00 0.85 0.15 -0.55 8.60 9.05 2shpA1 GLU 204 HA -0.00 0.07 0.54 -0.75 4.29 4.14 2shpA1 GLU 204 HB2 0.00 -0.15 0.05 -0.04 2.09 1.95 2shpA1 GLU 204 HB3 0.00 0.08 -0.14 -0.04 1.99 1.89 2shpA1 GLU 204 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 2shpA1 GLU 204 HG3 -0.00 0.11 -0.06 -0.04 2.34 2.35 2shpA1 THR 205 H 0.00 0.19 0.09 -0.55 8.28 8.01 2shpA1 THR 205 HA 0.00 0.08 0.63 -0.75 4.39 4.34 2shpA1 THR 205 HB 0.00 0.04 0.15 -0.04 4.32 4.47 2shpA1 THR 205 HG23 0.00 0.01 0.14 -0.04 1.22 1.33 2shpA1 LEU 206 H 0.00 0.40 0.29 -0.55 8.37 8.52 2shpA1 LEU 206 HA 0.00 0.01 0.11 -0.75 4.35 3.73 2shpA1 LEU 206 HB2 0.00 0.46 0.71 -0.04 1.64 2.77 2shpA1 LEU 206 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.49 2shpA1 LEU 206 HG 0.00 -0.03 0.03 -0.04 1.64 1.61 2shpA1 LEU 206 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2shpA1 LEU 206 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2shpA1 GLY 207 H 0.00 0.55 0.08 -0.55 8.43 8.52 2shpA1 GLY 207 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2shpA1 GLY 207 HA3 0.00 0.21 0.81 -0.51 4.01 4.53 2shpA1 THR 208 H 0.00 0.07 -0.08 -0.55 8.28 7.72 2shpA1 THR 208 HA 0.01 0.06 0.29 -0.75 4.39 3.99 2shpA1 THR 208 HB 0.01 -0.07 0.05 -0.04 4.32 4.26 2shpA1 THR 208 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 2shpA1 VAL 209 H 0.02 0.14 0.21 -0.55 8.24 8.06 2shpA1 VAL 209 HA 0.01 0.19 0.93 -0.75 4.13 4.50 2shpA1 VAL 209 HB 0.04 -0.05 0.20 -0.04 2.12 2.26 2shpA1 VAL 209 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 2shpA1 VAL 209 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 2shpA1 LEU 210 H -0.01 0.69 0.16 -0.55 8.37 8.67 2shpA1 LEU 210 HA -0.01 0.04 0.33 -0.75 4.35 3.96 2shpA1 LEU 210 HB2 -0.06 0.05 0.17 -0.04 1.64 1.76 2shpA1 LEU 210 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.51 2shpA1 LEU 210 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 2shpA1 LEU 210 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 2shpA1 LEU 210 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2shpA1 GLN 211 H -0.01 0.47 0.25 -0.55 8.47 8.63 2shpA1 GLN 211 HE21 0.06 -0.03 0.01 -0.04 6.97 6.98 2shpA1 GLN 211 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 2shpA1 GLN 211 HA -0.09 0.08 0.42 -0.75 4.36 4.01 2shpA1 GLN 211 HB2 -0.14 -0.04 0.18 -0.04 2.15 2.10 2shpA1 GLN 211 HB3 -0.12 0.03 -0.08 -0.04 2.02 1.81 2shpA1 GLN 211 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.33 2shpA1 GLN 211 HG3 0.02 0.03 -0.05 -0.04 2.39 2.34 2shpA1 LEU 212 H -0.20 0.26 0.16 -0.55 8.37 8.05 2shpA1 LEU 212 HA -0.28 0.19 0.75 -0.75 4.35 4.26 2shpA1 LEU 212 HB2 -0.54 0.03 0.17 -0.04 1.64 1.26 2shpA1 LEU 212 HB3 -1.77 -0.07 -0.04 -0.04 1.64 -0.27 2shpA1 LEU 212 HG -0.33 0.17 -0.04 -0.04 1.64 1.40 2shpA1 LEU 212 HD13 -0.58 -0.03 -0.20 -0.04 0.93 0.07 2shpA1 LEU 212 HD23 -0.46 -0.02 -0.24 -0.04 0.89 0.13 2shpA1 LYS 213 H 0.01 0.55 0.17 -0.55 8.42 8.59 2shpA1 LYS 213 HA 0.01 0.11 0.61 -0.75 4.32 4.29 2shpA1 LYS 213 HB2 -0.03 0.01 0.15 -0.04 1.87 1.96 2shpA1 LYS 213 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.70 2shpA1 LYS 213 HG2 -0.04 0.00 -0.04 -0.04 1.46 1.35 2shpA1 LYS 213 HG3 -0.13 -0.04 -0.10 -0.04 1.46 1.15 2shpA1 LYS 213 HD2 -0.09 0.15 -0.04 -0.04 1.69 1.67 2shpA1 LYS 213 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2shpA1 LYS 213 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.78 2shpA1 LYS 213 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 2shpA1 GLN 214 H 0.19 0.38 0.03 -0.55 8.47 8.53 2shpA1 GLN 214 HE21 0.00 0.38 -0.12 -0.04 6.97 7.19 2shpA1 GLN 214 HE22 0.02 -0.13 -0.18 -0.04 7.69 7.36 2shpA1 GLN 214 HA 0.15 0.17 0.77 -0.75 4.36 4.71 2shpA1 GLN 214 HB2 0.03 0.03 0.03 -0.04 2.15 2.20 2shpA1 GLN 214 HB3 0.05 0.02 -0.25 -0.04 2.02 1.80 2shpA1 GLN 214 HG2 0.02 -0.04 -0.17 -0.04 2.40 2.17 2shpA1 GLN 214 HG3 0.02 -0.00 -0.09 -0.04 2.39 2.27 2shpA1 PRO 215 HA -0.78 0.11 0.60 -0.51 4.44 3.86 2shpA1 PRO 215 HB2 -0.08 0.10 -0.25 -0.04 2.28 2.01 2shpA1 PRO 215 HB3 -0.15 -0.02 -0.26 -0.04 2.02 1.55 2shpA1 PRO 215 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.95 2shpA1 PRO 215 HG3 0.11 -0.01 -0.05 -0.04 2.03 2.04 2shpA1 PRO 215 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 2shpA1 PRO 215 HD3 0.11 0.19 0.14 -0.04 3.65 4.04 2shpA1 LEU 216 H -0.21 0.60 0.35 -0.55 8.37 8.56 2shpA1 LEU 216 HA -0.01 -0.01 0.54 -0.75 4.35 4.11 2shpA1 LEU 216 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 2shpA1 LEU 216 HB3 0.13 0.00 0.09 -0.04 1.64 1.82 2shpA1 LEU 216 HG 0.07 0.09 -0.47 -0.04 1.64 1.29 2shpA1 LEU 216 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.73 2shpA1 LEU 216 HD23 0.18 -0.03 -0.16 -0.04 0.89 0.83 2shpA1 ASN 217 H 0.01 0.16 0.12 -0.55 8.53 8.27 2shpA1 ASN 217 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.89 2shpA1 ASN 217 HD22 0.01 0.12 -0.00 -0.04 7.74 7.83 2shpA1 ASN 217 HA 0.01 0.03 0.45 -0.75 4.76 4.49 2shpA1 ASN 217 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2shpA1 ASN 217 HB3 0.01 0.07 0.13 -0.04 2.79 2.96 2shpA1 THR 218 H -0.00 0.18 0.17 -0.55 8.28 8.08 2shpA1 THR 218 HA -0.03 0.28 0.97 -0.75 4.39 4.86 2shpA1 THR 218 HB -0.12 -0.03 0.14 -0.04 4.32 4.27 2shpA1 THR 218 HG23 -0.24 0.05 -0.21 -0.04 1.22 0.79 2shpA1 THR 219 H 0.01 -0.03 -0.03 -0.55 8.28 7.68 2shpA1 THR 219 HA 0.04 0.31 1.00 -0.75 4.39 4.98 2shpA1 THR 219 HB 0.10 -0.08 0.04 -0.04 4.32 4.34 2shpA1 THR 219 HG23 0.04 0.02 -0.12 -0.04 1.22 1.11 2shpA1 ARG 220 H 0.02 -0.11 0.03 -0.55 8.46 7.85 2shpA1 ARG 220 HA 0.03 0.12 0.67 -0.75 4.34 4.41 2shpA1 ARG 220 HB2 0.02 -0.06 0.04 -0.04 1.90 1.85 2shpA1 ARG 220 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 2shpA1 ARG 220 HG2 0.01 0.03 -0.29 -0.04 1.67 1.39 2shpA1 ARG 220 HG3 0.01 -0.00 -0.17 -0.04 1.67 1.47 2shpA1 ARG 220 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 2shpA1 ARG 220 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2shpA1 ILE 221 H 0.03 0.59 0.39 -0.55 8.25 8.71 2shpA1 ILE 221 HA 0.02 0.20 0.66 -0.75 4.18 4.31 2shpA1 ILE 221 HB 0.03 -0.02 0.04 -0.04 1.89 1.90 2shpA1 ILE 221 HG12 0.07 0.05 0.02 -0.04 1.49 1.59 2shpA1 ILE 221 HG13 0.04 -0.07 -0.43 -0.04 1.21 0.71 2shpA1 ILE 221 HG23 0.04 0.04 -0.19 -0.04 0.93 0.78 2shpA1 ILE 221 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 2shpA1 ASN 222 H 0.01 0.13 0.08 -0.55 8.53 8.21 2shpA1 ASN 222 HD21 0.00 0.21 0.06 -0.04 7.03 7.26 2shpA1 ASN 222 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 2shpA1 ASN 222 HA 0.01 0.29 0.78 -0.75 4.76 5.09 2shpA1 ASN 222 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 2shpA1 ASN 222 HB3 0.01 -0.12 0.10 -0.04 2.79 2.74 2shpA1 ALA 223 H 0.01 0.91 0.20 -0.55 8.40 8.97 2shpA1 ALA 223 HA 0.02 -0.04 0.31 -0.75 4.34 3.89 2shpA1 ALA 223 HB3 0.01 0.06 0.04 -0.04 1.41 1.47 2shpA1 ALA 224 H 0.01 0.51 0.04 -0.55 8.40 8.40 2shpA1 ALA 224 HA 0.00 0.06 0.37 -0.75 4.34 4.02 2shpA1 ALA 224 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2shpA1 GLU 225 H 0.01 0.51 -0.69 -0.55 8.60 7.89 2shpA1 GLU 225 HA 0.01 0.17 0.86 -0.75 4.29 4.57 2shpA1 GLU 225 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 2shpA1 GLU 225 HB3 0.01 -0.08 0.13 -0.04 1.99 2.00 2shpA1 GLU 225 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 2shpA1 GLU 225 HG3 0.00 0.05 -0.05 -0.04 2.34 2.31 2shpA1 ILE 226 H 0.03 0.71 -0.12 -0.55 8.25 8.33 2shpA1 ILE 226 HA 0.07 0.01 0.13 -0.75 4.18 3.64 2shpA1 ILE 226 HB 0.07 0.10 0.11 -0.04 1.89 2.13 2shpA1 ILE 226 HG12 0.18 -0.07 -0.13 -0.04 1.49 1.42 2shpA1 ILE 226 HG13 0.26 -0.03 0.02 -0.04 1.21 1.42 2shpA1 ILE 226 HG23 0.06 0.05 -0.06 -0.04 0.93 0.93 2shpA1 ILE 226 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 2shpA1 GLU 227 H 0.03 0.24 -0.33 -0.55 8.60 7.99 2shpA1 GLU 227 HA 0.04 0.04 0.31 -0.75 4.29 3.93 2shpA1 GLU 227 HB2 0.02 0.06 0.06 -0.04 2.09 2.18 2shpA1 GLU 227 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 2shpA1 GLU 227 HG2 0.01 -0.00 -0.19 -0.04 2.34 2.11 2shpA1 GLU 227 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2shpA1 SER 228 H 0.01 0.36 -0.17 -0.55 8.46 8.11 2shpA1 SER 228 HA -0.01 0.04 0.43 -0.75 4.49 4.19 2shpA1 SER 228 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.04 2shpA1 SER 228 HB3 -0.01 0.09 0.16 -0.04 3.93 4.14 2shpA1 ARG 229 H -0.01 0.44 -0.12 -0.55 8.46 8.21 2shpA1 ARG 229 HA -0.08 0.04 0.34 -0.75 4.34 3.88 2shpA1 ARG 229 HB2 0.00 0.00 0.00 -0.04 1.90 1.86 2shpA1 ARG 229 HB3 0.02 0.14 0.09 -0.04 1.80 2.01 2shpA1 ARG 229 HG2 0.05 -0.03 -0.10 -0.04 1.67 1.55 2shpA1 ARG 229 HG3 -0.22 -0.05 -0.27 -0.04 1.67 1.08 2shpA1 ARG 229 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2shpA1 ARG 229 HD3 0.03 0.06 -0.06 -0.04 3.22 3.22 2shpA1 VAL 230 H -0.03 0.70 -0.14 -0.55 8.24 8.21 2shpA1 VAL 230 HA -0.27 -0.01 0.42 -0.75 4.13 3.51 2shpA1 VAL 230 HB 0.04 0.10 0.13 -0.04 2.12 2.35 2shpA1 VAL 230 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.97 2shpA1 VAL 230 HG23 0.15 0.05 -0.05 -0.04 0.95 1.05 2shpA1 ARG 231 H -0.04 0.56 -0.17 -0.55 8.46 8.26 2shpA1 ARG 231 HA -0.02 -0.03 0.32 -0.75 4.34 3.85 2shpA1 ARG 231 HB2 -0.02 0.17 0.22 -0.04 1.90 2.24 2shpA1 ARG 231 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 2shpA1 ARG 231 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2shpA1 ARG 231 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 2shpA1 ARG 231 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2shpA1 ARG 231 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 2shpA1 GLU 232 H -0.09 0.59 -0.10 -0.55 8.60 8.46 2shpA1 GLU 232 HA -0.07 0.01 0.34 -0.75 4.29 3.81 2shpA1 GLU 232 HB2 -0.12 0.14 0.17 -0.04 2.09 2.24 2shpA1 GLU 232 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.86 2shpA1 GLU 232 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.23 2shpA1 GLU 232 HG3 -0.05 0.15 0.05 -0.04 2.34 2.45 2shpA1 LEU 233 H -0.30 0.49 -0.28 -0.55 8.37 7.74 2shpA1 LEU 233 HA -0.29 0.09 0.37 -0.75 4.35 3.77 2shpA1 LEU 233 HB2 -1.13 0.10 0.08 -0.04 1.64 0.64 2shpA1 LEU 233 HB3 -1.63 -0.21 -0.07 -0.04 1.64 -0.31 2shpA1 LEU 233 HG -0.37 0.07 -0.06 -0.04 1.64 1.24 2shpA1 LEU 233 HD13 -0.74 -0.02 -0.09 -0.04 0.93 0.03 2shpA1 LEU 233 HD23 -0.24 -0.03 -0.18 -0.04 0.89 0.40 2shpA1 SER 234 H -0.17 0.46 -0.30 -0.55 8.46 7.89 2shpA1 SER 234 HA 0.18 -0.06 0.46 -0.75 4.49 4.32 2shpA1 SER 234 HB2 0.02 0.11 0.08 -0.04 3.95 4.11 2shpA1 SER 234 HB3 0.09 -0.10 -0.01 -0.04 3.93 3.87 2shpA1 LYS 235 H -0.03 0.41 -0.24 -0.55 8.42 8.01 2shpA1 LYS 235 HA 0.02 0.16 0.68 -0.75 4.32 4.43 2shpA1 GLY 246 HA2 0.16 -0.17 0.24 -0.51 4.01 3.74 2shpA1 GLY 246 HA3 0.02 0.10 0.34 -0.51 4.01 3.95 2shpA1 PHE 247 H 0.08 0.72 0.23 -0.55 8.34 8.82 2shpA1 PHE 247 HA 0.12 0.08 0.60 -0.75 4.62 4.67 2shpA1 PHE 247 HB2 0.11 0.05 0.14 -0.04 3.15 3.41 2shpA1 PHE 247 HB3 0.19 -0.09 -0.06 -0.04 3.06 3.06 2shpA1 PHE 247 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 2shpA1 PHE 247 HE2 -0.44 0.01 -0.03 -0.04 7.38 6.88 2shpA1 PHE 247 HZ -0.16 -0.03 -0.00 -0.04 7.32 7.09 2shpA1 TRP 248 H 0.45 0.25 -0.10 -0.55 7.97 8.03 2shpA1 TRP 248 HE1 0.18 -0.03 0.03 -0.04 10.20 10.34 2shpA1 TRP 248 HA 0.17 0.02 0.40 -0.75 4.62 4.46 2shpA1 TRP 248 HB2 0.11 0.02 0.11 -0.04 3.23 3.42 2shpA1 TRP 248 HB3 0.09 0.05 0.08 -0.04 3.23 3.41 2shpA1 TRP 248 HD1 0.13 -0.07 0.05 -0.04 7.22 7.29 2shpA1 TRP 248 HE3 0.06 0.01 -0.10 -0.04 7.59 7.52 2shpA1 TRP 248 HZ2 0.15 0.03 0.06 -0.04 7.44 7.64 2shpA1 TRP 248 HZ3 0.05 0.00 -0.07 -0.04 7.13 7.07 2shpA1 TRP 248 HH2 0.06 0.25 0.01 -0.04 7.19 7.47 2shpA1 GLU 249 H 0.24 0.17 -0.26 -0.55 8.60 8.21 2shpA1 GLU 249 HA -0.35 0.03 0.36 -0.75 4.29 3.57 2shpA1 GLU 249 HB2 0.06 0.14 0.14 -0.04 2.09 2.39 2shpA1 GLU 249 HB3 -0.03 0.09 -0.07 -0.04 1.99 1.94 2shpA1 GLU 249 HG2 0.08 0.08 -0.00 -0.04 2.34 2.45 2shpA1 GLU 249 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 2shpA1 GLU 250 H 0.04 0.47 -0.13 -0.55 8.60 8.43 2shpA1 GLU 250 HA -0.03 0.09 0.45 -0.75 4.29 4.04 2shpA1 GLU 250 HB2 0.07 0.13 0.13 -0.04 2.09 2.38 2shpA1 GLU 250 HB3 0.28 0.02 0.06 -0.04 1.99 2.32 2shpA1 GLU 250 HG2 0.22 -0.08 0.00 -0.04 2.34 2.44 2shpA1 GLU 250 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 2shpA1 PHE 251 H -0.00 0.46 -0.27 -0.55 8.34 7.97 2shpA1 PHE 251 HA -0.71 0.05 0.49 -0.75 4.62 3.70 2shpA1 PHE 251 HB2 -0.47 0.05 0.09 -0.04 3.15 2.77 2shpA1 PHE 251 HB3 -0.31 0.12 0.15 -0.04 3.06 2.98 2shpA1 PHE 251 HD2 -0.46 0.03 -0.05 -0.04 7.28 6.76 2shpA1 PHE 251 HE2 0.00 0.04 -0.17 -0.04 7.38 7.21 2shpA1 PHE 251 HZ 0.02 0.19 -0.31 -0.04 7.32 7.18 2shpA1 GLU 252 H -0.40 0.58 -0.03 -0.55 8.60 8.20 2shpA1 GLU 252 HA -0.57 -0.02 0.46 -0.75 4.29 3.41 2shpA1 GLU 252 HB2 -0.59 0.11 0.13 -0.04 2.09 1.71 2shpA1 GLU 252 HB3 -0.37 -0.04 0.03 -0.04 1.99 1.58 2shpA1 GLU 252 HG2 -1.04 0.12 0.10 -0.04 2.34 1.48 2shpA1 GLU 252 HG3 -1.79 -0.01 -0.00 -0.04 2.34 0.49 2shpA1 THR 253 H -0.28 0.51 -0.20 -0.55 8.28 7.76 2shpA1 THR 253 HA -0.22 0.16 0.51 -0.75 4.39 4.09 2shpA1 THR 253 HB -0.13 0.03 0.08 -0.04 4.32 4.25 2shpA1 THR 253 HG23 -0.14 0.04 -0.19 -0.04 1.22 0.89 2shpA1 LEU 254 H -0.24 0.36 -0.27 -0.55 8.37 7.68 2shpA1 LEU 254 HA -0.13 0.07 0.54 -0.75 4.35 4.08 2shpA1 LEU 254 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.59 2shpA1 LEU 254 HB3 -0.29 0.12 0.20 -0.04 1.64 1.63 2shpA1 LEU 254 HG -0.14 0.01 -0.31 -0.04 1.64 1.16 2shpA1 LEU 254 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2shpA1 LEU 254 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.89 2shpA1 GLN 255 H -0.50 0.56 -0.11 -0.55 8.47 7.87 2shpA1 GLN 255 HE21 0.03 0.07 -0.01 -0.04 6.97 7.01 2shpA1 GLN 255 HE22 -0.18 -0.08 -0.01 -0.04 7.69 7.38 2shpA1 GLN 255 HA -0.33 0.02 0.36 -0.75 4.36 3.65 2shpA1 GLN 255 HB2 -0.55 0.13 0.20 -0.04 2.15 1.88 2shpA1 GLN 255 HB3 -0.49 -0.12 0.04 -0.04 2.02 1.41 2shpA1 GLN 255 HG2 -1.35 0.37 0.00 -0.04 2.40 1.39 2shpA1 GLN 255 HG3 -0.87 -0.10 -0.05 -0.04 2.39 1.33 2shpA1 GLN 256 H -0.32 0.60 -0.16 -0.55 8.47 8.04 2shpA1 GLN 256 HE21 0.02 0.11 0.04 -0.04 6.97 7.09 2shpA1 GLN 256 HE22 -0.17 -0.05 -0.04 -0.04 7.69 7.39 2shpA1 GLN 256 HA -0.30 -0.07 0.23 -0.75 4.36 3.46 2shpA1 GLN 256 HB2 -0.24 0.16 0.17 -0.04 2.15 2.20 2shpA1 GLN 256 HB3 -0.21 0.09 0.03 -0.04 2.02 1.90 2shpA1 GLN 256 HG2 -0.20 0.00 -0.03 -0.04 2.40 2.13 2shpA1 GLN 256 HG3 -0.23 -0.03 0.08 -0.04 2.39 2.17 2shpA1 GLN 257 H -0.18 0.39 -0.74 -0.55 8.47 7.39 2shpA1 GLN 257 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.80 2shpA1 GLN 257 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.62 2shpA1 GLN 257 HA -0.10 0.09 0.55 -0.75 4.36 4.15 2shpA1 GLN 257 HB2 -0.09 0.20 0.07 -0.04 2.15 2.30 2shpA1 GLN 257 HB3 -0.06 -0.05 0.12 -0.04 2.02 1.99 2shpA1 GLN 257 HG2 -0.07 -0.06 0.01 -0.04 2.40 2.23 2shpA1 GLN 257 HG3 -0.12 0.08 -0.01 -0.04 2.39 2.30 2shpA1 GLU 258 H -0.14 0.68 -0.13 -0.55 8.60 8.46 2shpA1 GLU 258 HA -0.05 0.14 0.42 -0.75 4.29 4.05 2shpA1 GLU 258 HB2 -0.02 -0.10 0.11 -0.04 2.09 2.03 2shpA1 GLU 258 HB3 -0.08 0.11 0.16 -0.04 1.99 2.13 2shpA1 GLU 258 HG2 -0.15 0.37 0.10 -0.04 2.34 2.62 2shpA1 GLU 258 HG3 -0.04 -0.05 -0.23 -0.04 2.34 1.98 2shpA1 CYS 259 H -0.09 0.25 -0.30 -0.55 8.50 7.81 2shpA1 CYS 259 HA 0.02 0.02 0.43 -0.75 4.58 4.28 2shpA1 CYS 259 HB2 0.00 -0.02 -0.19 -0.04 2.97 2.72 2shpA1 CYS 259 HB3 -0.04 0.06 0.22 -0.04 2.97 3.18 2shpA1 LYS 260 H -0.06 0.33 -0.54 -0.55 8.42 7.59 2shpA1 LYS 260 HA -0.07 0.08 0.49 -0.75 4.32 4.07 2shpA1 LYS 260 HB2 -0.05 0.16 -0.03 -0.04 1.87 1.91 2shpA1 LYS 260 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.77 2shpA1 LYS 260 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 2shpA1 LYS 260 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 2shpA1 LYS 260 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 2shpA1 LYS 260 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2shpA1 LYS 260 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2shpA1 LYS 260 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2shpA1 LEU 261 H -0.13 0.45 -0.53 -0.55 8.37 7.61 2shpA1 LEU 261 HA -0.89 0.24 0.88 -0.75 4.35 3.82 2shpA1 LEU 261 HB2 -0.03 -0.02 0.13 -0.04 1.64 1.68 2shpA1 LEU 261 HB3 -0.05 0.06 0.17 -0.04 1.64 1.77 2shpA1 LEU 261 HG -0.06 -0.03 -0.17 -0.04 1.64 1.35 2shpA1 LEU 261 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2shpA1 LEU 261 HD23 0.05 0.04 -0.13 -0.04 0.89 0.80 2shpA1 LEU 262 H -0.29 0.26 -0.40 -0.55 8.37 7.39 2shpA1 LEU 262 HA -0.02 0.06 0.43 -0.75 4.35 4.07 2shpA1 LEU 262 HB2 -0.05 0.08 0.11 -0.04 1.64 1.73 2shpA1 LEU 262 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 2shpA1 LEU 262 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 2shpA1 LEU 262 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 2shpA1 LEU 262 HD23 0.06 -0.06 -0.22 -0.04 0.89 0.64 2shpA1 TYR 263 H -0.47 0.55 -0.15 -0.55 8.29 7.67 2shpA1 TYR 263 HA -0.11 0.08 0.42 -0.75 4.56 4.19 2shpA1 TYR 263 HB2 -0.99 0.01 0.01 -0.04 3.06 2.06 2shpA1 TYR 263 HB3 -0.22 -0.12 0.13 -0.04 2.98 2.73 2shpA1 TYR 263 HD2 -0.78 -0.02 -0.03 -0.04 7.15 6.28 2shpA1 TYR 263 HE2 -0.13 0.02 0.07 -0.04 6.85 6.77 2shpA1 SER 264 H 0.15 0.10 0.18 -0.55 8.46 8.34 2shpA1 SER 264 HA 0.14 0.15 0.39 -0.75 4.49 4.42 2shpA1 SER 264 HB2 0.10 -0.04 0.13 -0.04 3.95 4.09 2shpA1 SER 264 HB3 0.09 0.11 0.15 -0.04 3.93 4.23 2shpA1 ARG 265 H 0.15 0.25 0.08 -0.55 8.46 8.38 2shpA1 ARG 265 HA 0.20 0.13 0.74 -0.75 4.34 4.65 2shpA1 ARG 265 HB2 0.14 0.02 0.05 -0.04 1.90 2.07 2shpA1 ARG 265 HB3 0.13 0.02 0.03 -0.04 1.80 1.93 2shpA1 ARG 265 HG2 0.15 0.04 -0.59 -0.04 1.67 1.23 2shpA1 ARG 265 HG3 0.46 0.03 -0.57 -0.04 1.67 1.55 2shpA1 ARG 265 HD2 0.39 0.02 -0.14 -0.04 3.22 3.44 2shpA1 ARG 265 HD3 0.24 0.05 -0.10 -0.04 3.22 3.37 2shpA1 LYS 266 H 0.11 0.13 -0.09 -0.55 8.42 8.01 2shpA1 LYS 266 HA 0.05 0.14 0.34 -0.75 4.32 4.10 2shpA1 LYS 266 HB2 0.06 -0.02 0.13 -0.04 1.87 2.00 2shpA1 LYS 266 HB3 0.04 0.06 -0.05 -0.04 1.79 1.79 2shpA1 LYS 266 HG2 0.04 0.05 0.02 -0.04 1.46 1.53 2shpA1 LYS 266 HG3 0.04 0.05 0.03 -0.04 1.46 1.54 2shpA1 LYS 266 HD2 0.08 -0.09 -0.01 -0.04 1.69 1.63 2shpA1 LYS 266 HD3 0.07 -0.03 0.05 -0.04 1.68 1.73 2shpA1 LYS 266 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 2shpA1 LYS 266 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 2shpA1 GLU 267 H 0.08 0.11 -0.07 -0.55 8.60 8.18 2shpA1 GLU 267 HA -0.01 0.04 0.32 -0.75 4.29 3.88 2shpA1 GLU 267 HB2 0.16 0.04 0.04 -0.04 2.09 2.30 2shpA1 GLU 267 HB3 0.12 0.05 -0.01 -0.04 1.99 2.10 2shpA1 GLU 267 HG2 0.08 -0.08 0.07 -0.04 2.34 2.36 2shpA1 GLU 267 HG3 0.10 0.12 0.01 -0.04 2.34 2.53 2shpA1 GLY 268 H 0.09 0.11 -0.37 -0.55 8.43 7.72 2shpA1 GLY 268 HA2 -0.49 0.05 0.21 -0.51 4.01 3.27 2shpA1 GLY 268 HA3 0.07 0.06 0.22 -0.51 4.01 3.85 2shpA1 GLN 269 H -0.02 0.24 -0.58 -0.55 8.47 7.56 2shpA1 GLN 269 HE21 0.11 -0.05 -0.06 -0.04 6.97 6.92 2shpA1 GLN 269 HE22 0.09 0.02 -0.04 -0.04 7.69 7.73 2shpA1 GLN 269 HA -0.03 0.15 0.68 -0.75 4.36 4.41 2shpA1 GLN 269 HB2 0.02 0.09 0.17 -0.04 2.15 2.40 2shpA1 GLN 269 HB3 0.02 -0.10 0.02 -0.04 2.02 1.92 2shpA1 GLN 269 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 2shpA1 GLN 269 HG3 0.03 0.05 -0.06 -0.04 2.39 2.37 2shpA1 ARG 270 H -0.11 0.39 -0.22 -0.55 8.46 7.97 2shpA1 ARG 270 HA -0.04 0.03 0.39 -0.75 4.34 3.96 2shpA1 ARG 270 HB2 -0.14 0.16 0.10 -0.04 1.90 1.98 2shpA1 ARG 270 HB3 -0.06 -0.17 0.04 -0.04 1.80 1.57 2shpA1 ARG 270 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 2shpA1 ARG 270 HG3 -0.04 0.19 0.03 -0.04 1.67 1.81 2shpA1 ARG 270 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2shpA1 ARG 270 HD3 -0.05 0.04 0.05 -0.04 3.22 3.23 2shpA1 GLN 271 H -0.04 0.15 0.19 -0.55 8.47 8.22 2shpA1 GLN 271 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 2shpA1 GLN 271 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.61 2shpA1 GLN 271 HA -0.04 0.15 0.27 -0.75 4.36 3.99 2shpA1 GLN 271 HB2 -0.02 0.06 0.17 -0.04 2.15 2.31 2shpA1 GLN 271 HB3 -0.03 -0.05 0.17 -0.04 2.02 2.08 2shpA1 GLN 271 HG2 -0.02 0.01 0.01 -0.04 2.40 2.37 2shpA1 GLN 271 HG3 -0.02 0.01 -0.18 -0.04 2.39 2.15 2shpA1 GLU 272 H -0.05 0.07 -0.11 -0.55 8.60 7.96 2shpA1 GLU 272 HA -0.04 0.09 0.35 -0.75 4.29 3.94 2shpA1 GLU 272 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 2shpA1 GLU 272 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 2shpA1 GLU 272 HG2 -0.02 0.05 0.03 -0.04 2.34 2.37 2shpA1 GLU 272 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2shpA1 ASN 273 H -0.13 0.34 -0.67 -0.55 8.53 7.52 2shpA1 ASN 273 HD21 -0.18 -0.10 -0.09 -0.04 7.03 6.61 2shpA1 ASN 273 HD22 -0.40 0.58 0.04 -0.04 7.74 7.93 2shpA1 ASN 273 HA -0.15 0.12 0.58 -0.75 4.76 4.56 2shpA1 ASN 273 HB2 -0.42 0.21 -0.06 -0.04 2.88 2.58 2shpA1 ASN 273 HB3 -1.03 -0.03 -0.04 -0.04 2.79 1.66 2shpA1 LYS 274 H -0.10 0.29 -0.16 -0.55 8.42 7.90 2shpA1 LYS 274 HA -0.08 0.20 0.29 -0.75 4.32 3.97 2shpA1 LYS 274 HB2 -0.05 0.03 0.16 -0.04 1.87 1.96 2shpA1 LYS 274 HB3 -0.05 -0.05 -0.01 -0.04 1.79 1.63 2shpA1 LYS 274 HG2 -0.05 0.07 -0.01 -0.04 1.46 1.42 2shpA1 LYS 274 HG3 -0.06 0.11 -0.13 -0.04 1.46 1.34 2shpA1 LYS 274 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2shpA1 LYS 274 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2shpA1 LYS 274 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 2shpA1 LYS 274 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 2shpA1 ASN 275 H -0.05 0.16 -0.19 -0.55 8.53 7.91 2shpA1 ASN 275 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2shpA1 ASN 275 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 2shpA1 ASN 275 HA -0.05 0.21 0.53 -0.75 4.76 4.69 2shpA1 ASN 275 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.89 2shpA1 ASN 275 HB3 -0.04 -0.01 0.05 -0.04 2.79 2.75 2shpA1 LYS 276 H -0.02 0.29 -0.59 -0.55 8.42 7.55 2shpA1 LYS 276 HA 0.02 0.04 0.69 -0.75 4.32 4.31 2shpA1 LYS 276 HB2 0.18 0.20 0.03 -0.04 1.87 2.23 2shpA1 LYS 276 HB3 0.18 -0.09 0.10 -0.04 1.79 1.94 2shpA1 LYS 276 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.45 2shpA1 LYS 276 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 2shpA1 LYS 276 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.69 2shpA1 LYS 276 HD3 0.23 0.07 -0.02 -0.04 1.68 1.92 2shpA1 LYS 276 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 2shpA1 LYS 276 HE3 0.02 0.10 0.04 -0.04 2.99 3.11 2shpA1 ASN 277 H -0.01 0.36 -0.29 -0.55 8.53 8.04 2shpA1 ASN 277 HD21 -0.06 0.07 -0.00 -0.04 7.03 6.99 2shpA1 ASN 277 HD22 -0.05 0.03 0.12 -0.04 7.74 7.80 2shpA1 ASN 277 HA 0.02 0.07 0.85 -0.75 4.76 4.95 2shpA1 ASN 277 HB2 -0.04 0.11 -0.00 -0.04 2.88 2.91 2shpA1 ASN 277 HB3 -0.00 0.06 -0.13 -0.04 2.79 2.67 2shpA1 ARG 278 H -0.07 0.19 0.13 -0.55 8.46 8.15 2shpA1 ARG 278 HA -0.26 0.07 0.33 -0.75 4.34 3.73 2shpA1 ARG 278 HB2 -0.15 0.10 0.07 -0.04 1.90 1.88 2shpA1 ARG 278 HB3 -0.20 -0.04 0.04 -0.04 1.80 1.56 2shpA1 ARG 278 HG2 -1.16 -0.07 -0.14 -0.04 1.67 0.25 2shpA1 ARG 278 HG3 -0.36 -0.02 0.01 -0.04 1.67 1.27 2shpA1 ARG 278 HD2 -0.04 0.16 -0.01 -0.04 3.22 3.29 2shpA1 ARG 278 HD3 0.05 -0.19 -0.11 -0.04 3.22 2.93 2shpA1 TYR 279 H -0.06 0.17 -0.12 -0.55 8.29 7.73 2shpA1 TYR 279 HA -0.17 0.14 0.74 -0.75 4.56 4.53 2shpA1 TYR 279 HB2 -0.16 0.01 0.12 -0.04 3.06 2.99 2shpA1 TYR 279 HB3 -0.29 -0.02 0.06 -0.04 2.98 2.69 2shpA1 TYR 279 HD2 -0.21 0.01 -0.01 -0.04 7.15 6.90 2shpA1 TYR 279 HE2 -0.08 -0.03 -0.15 -0.04 6.85 6.54 2shpA1 LYS 280 H -0.12 0.21 -0.01 -0.55 8.42 7.95 2shpA1 LYS 280 HA -0.09 0.21 0.37 -0.75 4.32 4.05 2shpA1 LYS 280 HB2 -0.13 0.06 -0.00 -0.04 1.87 1.75 2shpA1 LYS 280 HB3 -0.10 0.06 0.11 -0.04 1.79 1.81 2shpA1 LYS 280 HG2 -0.26 -0.13 0.07 -0.04 1.46 1.11 2shpA1 LYS 280 HG3 -0.17 0.04 0.03 -0.04 1.46 1.32 2shpA1 LYS 280 HD2 -0.11 0.05 0.06 -0.04 1.69 1.65 2shpA1 LYS 280 HD3 -0.12 0.08 0.13 -0.04 1.68 1.72 2shpA1 LYS 280 HE2 -0.08 0.10 0.12 -0.04 2.99 3.09 2shpA1 LYS 280 HE3 -0.11 -0.15 0.14 -0.04 2.99 2.83 2shpA1 ASN 281 H -0.26 0.02 -0.34 -0.55 8.53 7.40 2shpA1 ASN 281 HD21 -0.56 0.01 -0.11 -0.04 7.03 6.33 2shpA1 ASN 281 HD22 -0.36 0.07 -0.09 -0.04 7.74 7.32 2shpA1 ASN 281 HA -0.18 0.25 0.62 -0.75 4.76 4.69 2shpA1 ASN 281 HB2 -0.87 0.27 0.05 -0.04 2.88 2.29 2shpA1 ASN 281 HB3 -0.50 -0.05 0.10 -0.04 2.79 2.29 2shpA1 ILE 282 H -0.08 0.52 -0.35 -0.55 8.25 7.79 2shpA1 ILE 282 HA -0.03 0.05 0.98 -0.75 4.18 4.42 2shpA1 ILE 282 HB 0.05 -0.01 0.17 -0.04 1.89 2.06 2shpA1 ILE 282 HG12 -0.03 -0.09 -0.16 -0.04 1.49 1.16 2shpA1 ILE 282 HG13 -0.16 0.05 -0.32 -0.04 1.21 0.73 2shpA1 ILE 282 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 2shpA1 ILE 282 HD13 -0.19 -0.02 -0.20 -0.04 0.88 0.44 2shpA1 LEU 283 H -0.02 0.15 0.02 -0.55 8.37 7.98 2shpA1 LEU 283 HA 0.04 0.22 0.84 -0.75 4.35 4.69 2shpA1 LEU 283 HB2 0.05 -0.06 -0.10 -0.04 1.64 1.49 2shpA1 LEU 283 HB3 0.08 0.01 0.00 -0.04 1.64 1.69 2shpA1 LEU 283 HG -0.01 -0.18 -0.55 -0.04 1.64 0.86 2shpA1 LEU 283 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 2shpA1 LEU 283 HD23 0.02 0.10 -0.16 -0.04 0.89 0.81 2shpA1 PRO 284 HA -0.17 0.05 0.63 -0.51 4.44 4.45 2shpA1 PRO 284 HB2 -0.03 0.16 0.00 -0.04 2.28 2.37 2shpA1 PRO 284 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.90 2shpA1 PRO 284 HG2 0.14 -0.06 0.08 -0.04 2.03 2.15 2shpA1 PRO 284 HG3 -0.10 0.10 0.20 -0.04 2.03 2.19 2shpA1 PRO 284 HD2 0.18 0.08 0.22 -0.04 3.68 4.11 2shpA1 PRO 284 HD3 0.05 0.14 0.18 -0.04 3.65 3.98 2shpA1 PHE 285 H -0.31 0.14 0.11 -0.55 8.34 7.73 2shpA1 PHE 285 HA 0.12 0.17 0.53 -0.75 4.62 4.68 2shpA1 PHE 285 HB2 -0.13 0.08 0.03 -0.04 3.15 3.09 2shpA1 PHE 285 HB3 0.13 -0.09 -0.02 -0.04 3.06 3.03 2shpA1 PHE 285 HD2 0.13 0.09 -0.36 -0.04 7.28 7.09 2shpA1 PHE 285 HE2 0.16 0.08 -0.22 -0.04 7.38 7.36 2shpA1 PHE 285 HZ 0.09 0.06 0.03 -0.04 7.32 7.46 2shpA1 ASP 286 H 0.28 0.65 0.37 -0.55 8.40 9.15 2shpA1 ASP 286 HA 0.12 0.07 0.36 -0.75 4.63 4.43 2shpA1 ASP 286 HB2 0.14 0.02 0.16 -0.04 2.71 2.99 2shpA1 ASP 286 HB3 0.10 0.06 0.08 -0.04 2.70 2.89 2shpA1 HIS 287 H 0.26 0.08 -0.13 -0.55 8.41 8.08 2shpA1 HIS 287 HA 0.02 0.10 0.19 -0.75 4.63 4.19 2shpA1 HIS 287 HB2 -0.07 0.05 0.14 -0.04 3.26 3.34 2shpA1 HIS 287 HB3 -0.07 -0.09 0.11 -0.04 3.20 3.10 2shpA1 HIS 287 HD2 -0.16 -0.14 0.04 -0.04 6.97 6.66 2shpA1 HIS 287 HE1 -0.22 0.13 0.07 -0.04 7.75 7.68 2shpA1 THR 288 H -0.16 0.08 -0.38 -0.55 8.28 7.27 2shpA1 THR 288 HA -0.07 0.24 1.05 -0.75 4.39 4.85 2shpA1 THR 288 HB -0.06 0.05 0.30 -0.04 4.32 4.57 2shpA1 THR 288 HG23 -0.33 -0.03 -0.01 -0.04 1.22 0.81 2shpA1 ARG 289 H -0.00 0.23 0.00 -0.55 8.46 8.14 2shpA1 ARG 289 HA -0.05 0.12 0.66 -0.75 4.34 4.32 2shpA1 ARG 289 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 2shpA1 ARG 289 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 2shpA1 ARG 289 HG2 0.04 0.31 0.14 -0.04 1.67 2.12 2shpA1 ARG 289 HG3 0.00 -0.04 -0.27 -0.04 1.67 1.33 2shpA1 ARG 289 HD2 0.11 -0.16 -0.00 -0.04 3.22 3.13 2shpA1 ARG 289 HD3 0.07 -0.03 0.03 -0.04 3.22 3.25 2shpA1 VAL 290 H -0.10 0.63 0.35 -0.55 8.24 8.57 2shpA1 VAL 290 HA -0.05 0.11 0.80 -0.75 4.13 4.23 2shpA1 VAL 290 HB -0.13 -0.05 0.06 -0.04 2.12 1.96 2shpA1 VAL 290 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.63 2shpA1 VAL 290 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.61 2shpA1 VAL 291 H -0.06 0.20 0.11 -0.55 8.24 7.94 2shpA1 VAL 291 HA -0.11 0.27 0.81 -0.75 4.13 4.34 2shpA1 VAL 291 HB -0.11 -0.03 0.10 -0.04 2.12 2.04 2shpA1 VAL 291 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.59 2shpA1 VAL 291 HG23 0.01 0.04 -0.07 -0.04 0.95 0.88 2shpA1 LEU 292 H -0.15 0.62 0.15 -0.55 8.37 8.44 2shpA1 LEU 292 HA -0.18 0.07 0.41 -0.75 4.35 3.90 2shpA1 LEU 292 HB2 -0.06 0.04 0.04 -0.04 1.64 1.61 2shpA1 LEU 292 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.43 2shpA1 LEU 292 HG -0.11 0.09 -0.29 -0.04 1.64 1.29 2shpA1 LEU 292 HD13 -0.05 -0.00 -0.19 -0.04 0.93 0.65 2shpA1 LEU 292 HD23 -0.08 -0.00 -0.30 -0.04 0.89 0.47 2shpA1 HIS 293 H -0.10 0.21 0.14 -0.55 8.41 8.11 2shpA1 HIS 293 HA 0.02 0.16 0.71 -0.75 4.63 4.77 2shpA1 HIS 293 HB2 0.03 0.02 0.03 -0.04 3.26 3.30 2shpA1 HIS 293 HB3 0.02 -0.03 0.15 -0.04 3.20 3.30 2shpA1 HIS 293 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 2shpA1 HIS 293 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2shpA1 ASP 294 H 0.03 0.10 -0.49 -0.55 8.40 7.49 2shpA1 ASP 294 HA 0.07 0.16 0.35 -0.75 4.63 4.45 2shpA1 SER 302 HA 0.02 -0.06 0.26 -0.75 4.49 3.96 2shpA1 SER 302 HB2 0.02 0.00 0.10 -0.04 3.95 4.04 2shpA1 SER 302 HB3 0.04 0.00 -0.05 -0.04 3.93 3.88 2shpA1 ASP 303 H 0.05 0.04 0.10 -0.55 8.40 8.03 2shpA1 ASP 303 HA -0.02 0.36 0.34 -0.75 4.63 4.55 2shpA1 ASP 303 HB2 -0.05 0.03 0.10 -0.04 2.71 2.74 2shpA1 ASP 303 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 2shpA1 TYR 304 H 0.11 0.19 -0.14 -0.55 8.29 7.90 2shpA1 TYR 304 HA -0.03 0.25 0.76 -0.75 4.56 4.78 2shpA1 TYR 304 HB2 -0.02 -0.07 -0.12 -0.04 3.06 2.81 2shpA1 TYR 304 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.88 2shpA1 TYR 304 HD2 -0.02 -0.03 -0.22 -0.04 7.15 6.84 2shpA1 TYR 304 HE2 -0.02 -0.02 -0.20 -0.04 6.85 6.57 2shpA1 ILE 305 H -0.66 0.40 0.24 -0.55 8.25 7.68 2shpA1 ILE 305 HA -0.33 0.07 0.44 -0.75 4.18 3.60 2shpA1 ILE 305 HB -0.15 0.07 -0.11 -0.04 1.89 1.65 2shpA1 ILE 305 HG12 -0.16 0.04 -0.28 -0.04 1.49 1.04 2shpA1 ILE 305 HG13 -0.13 -0.05 0.06 -0.04 1.21 1.05 2shpA1 ILE 305 HG23 -0.20 0.02 -0.09 -0.04 0.93 0.62 2shpA1 ILE 305 HD13 -0.08 -0.02 -0.22 -0.04 0.88 0.51 2shpA1 ASN 306 H -0.25 0.20 0.07 -0.55 8.53 8.00 2shpA1 ASN 306 HD21 0.03 0.44 0.23 -0.04 7.03 7.69 2shpA1 ASN 306 HD22 0.08 -0.06 0.14 -0.04 7.74 7.86 2shpA1 ASN 306 HA -0.25 0.10 0.81 -0.75 4.76 4.66 2shpA1 ASN 306 HB2 0.04 0.08 0.17 -0.04 2.88 3.12 2shpA1 ASN 306 HB3 -0.05 -0.05 0.30 -0.04 2.79 2.95 2shpA1 ALA 307 H -0.22 0.52 0.24 -0.55 8.40 8.40 2shpA1 ALA 307 HA -0.08 0.23 0.68 -0.75 4.34 4.42 2shpA1 ALA 307 HB3 -0.11 0.01 -0.13 -0.04 1.41 1.13 2shpA1 ASN 308 H -0.05 0.61 0.30 -0.55 8.53 8.84 2shpA1 ASN 308 HD21 -0.04 -0.26 0.02 -0.04 7.03 6.71 2shpA1 ASN 308 HD22 -0.03 0.08 -0.27 -0.04 7.74 7.48 2shpA1 ASN 308 HA -0.05 0.21 1.00 -0.75 4.76 5.16 2shpA1 ASN 308 HB2 -0.04 -0.10 0.02 -0.04 2.88 2.72 2shpA1 ASN 308 HB3 -0.03 0.29 -0.01 -0.04 2.79 3.00 2shpA1 ILE 309 H -0.02 0.63 0.25 -0.55 8.25 8.55 2shpA1 ILE 309 HA 0.01 0.13 0.85 -0.75 4.18 4.42 2shpA1 ILE 309 HB -0.00 0.04 0.22 -0.04 1.89 2.11 2shpA1 ILE 309 HG12 -0.02 0.01 0.04 -0.04 1.49 1.48 2shpA1 ILE 309 HG13 -0.00 -0.00 0.05 -0.04 1.21 1.21 2shpA1 ILE 309 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2shpA1 ILE 309 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 2shpA1 ILE 310 H 0.09 0.67 0.25 -0.55 8.25 8.70 2shpA1 ILE 310 HA 0.07 0.20 0.91 -0.75 4.18 4.61 2shpA1 ILE 310 HB 0.21 -0.10 0.15 -0.04 1.89 2.11 2shpA1 ILE 310 HG12 0.06 0.02 -0.23 -0.04 1.49 1.30 2shpA1 ILE 310 HG13 0.03 -0.09 -0.10 -0.04 1.21 1.01 2shpA1 ILE 310 HG23 0.04 0.00 -0.12 -0.04 0.93 0.82 2shpA1 ILE 310 HD13 0.03 0.07 -0.19 -0.04 0.88 0.75 2shpA1 MET 311 H 0.06 0.26 -0.03 -0.55 8.47 8.21 2shpA1 MET 311 HA 0.07 0.20 0.87 -0.75 4.52 4.91 2shpA1 MET 311 HB2 0.04 0.01 0.13 -0.04 2.15 2.29 2shpA1 MET 311 HB3 0.04 -0.02 0.02 -0.04 2.03 2.02 2shpA1 MET 311 HG2 0.02 -0.01 -0.02 -0.04 2.63 2.58 2shpA1 MET 311 HG3 0.02 -0.02 0.01 -0.04 2.56 2.53 2shpA1 MET 311 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 2shpA1 PRO 312 HA 0.06 0.08 0.29 -0.51 4.44 4.35 2shpA1 PRO 312 HB2 0.05 0.06 -0.42 -0.04 2.28 1.93 2shpA1 PRO 312 HB3 0.07 -0.05 -0.05 -0.04 2.02 1.94 2shpA1 PRO 312 HG2 0.13 0.24 -0.07 -0.04 2.03 2.29 2shpA1 PRO 312 HG3 0.27 -0.07 -0.09 -0.04 2.03 2.10 2shpA1 PRO 312 HD2 0.05 0.17 0.26 -0.04 3.68 4.13 2shpA1 PRO 312 HD3 0.14 0.21 0.21 -0.04 3.65 4.17 2shpA1 LYS 324 HA -0.02 -0.05 0.18 -0.75 4.32 3.68 2shpA1 LYS 324 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2shpA1 LYS 324 HB3 -0.02 -0.04 -0.05 -0.04 1.79 1.63 2shpA1 LYS 324 HG2 -0.02 0.02 0.01 -0.04 1.46 1.42 2shpA1 LYS 324 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2shpA1 LYS 324 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2shpA1 LYS 324 HD3 -0.03 0.05 -0.10 -0.04 1.68 1.56 2shpA1 LYS 324 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2shpA1 LYS 324 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.93 2shpA1 LYS 325 H -0.04 0.06 0.06 -0.55 8.42 7.95 2shpA1 LYS 325 HA -0.14 0.11 0.78 -0.75 4.32 4.31 2shpA1 LYS 325 HB2 -0.09 -0.02 0.11 -0.04 1.87 1.83 2shpA1 LYS 325 HB3 -0.11 -0.04 0.09 -0.04 1.79 1.69 2shpA1 LYS 325 HG2 -0.53 0.16 -0.09 -0.04 1.46 0.96 2shpA1 LYS 325 HG3 -0.21 0.02 0.04 -0.04 1.46 1.28 2shpA1 LYS 325 HD2 -0.11 -0.03 -0.10 -0.04 1.69 1.41 2shpA1 LYS 325 HD3 -0.24 -0.05 -0.07 -0.04 1.68 1.28 2shpA1 LYS 325 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.84 2shpA1 LYS 325 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2shpA1 SER 326 H -0.19 0.18 0.13 -0.55 8.46 8.03 2shpA1 SER 326 HA -0.14 0.24 0.74 -0.75 4.49 4.58 2shpA1 SER 326 HB2 -0.00 0.09 0.21 -0.04 3.95 4.20 2shpA1 SER 326 HB3 -0.03 0.01 0.07 -0.04 3.93 3.94 2shpA1 TYR 327 H 0.13 0.68 0.35 -0.55 8.29 8.90 2shpA1 TYR 327 HA 0.01 0.23 0.92 -0.75 4.56 4.96 2shpA1 TYR 327 HB2 0.02 -0.08 0.02 -0.04 3.06 2.98 2shpA1 TYR 327 HB3 0.04 0.06 0.05 -0.04 2.98 3.09 2shpA1 TYR 327 HD2 0.06 0.08 -0.06 -0.04 7.15 7.19 2shpA1 TYR 327 HE2 0.02 0.00 -0.15 -0.04 6.85 6.69 2shpA1 ILE 328 H 0.08 0.52 0.07 -0.55 8.25 8.37 2shpA1 ILE 328 HA 0.03 0.32 0.76 -0.75 4.18 4.53 2shpA1 ILE 328 HB -0.03 -0.08 0.05 -0.04 1.89 1.79 2shpA1 ILE 328 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.38 2shpA1 ILE 328 HG13 -0.02 -0.03 -0.26 -0.04 1.21 0.86 2shpA1 ILE 328 HG23 -0.06 -0.01 -0.29 -0.04 0.93 0.53 2shpA1 ILE 328 HD13 -0.09 0.00 -0.14 -0.04 0.88 0.62 2shpA1 ALA 329 H 0.03 0.62 0.16 -0.55 8.40 8.66 2shpA1 ALA 329 HA 0.05 0.21 0.99 -0.75 4.34 4.84 2shpA1 ALA 329 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 2shpA1 THR 330 H 0.06 0.61 0.40 -0.55 8.28 8.80 2shpA1 THR 330 HA -0.02 0.18 0.72 -0.75 4.39 4.52 2shpA1 THR 330 HB -0.03 -0.04 -0.21 -0.04 4.32 4.00 2shpA1 THR 330 HG23 0.09 0.05 -0.17 -0.04 1.22 1.16 2shpA1 GLN 331 H -0.03 0.36 0.19 -0.55 8.47 8.44 2shpA1 GLN 331 HE21 -0.04 0.20 0.14 -0.04 6.97 7.23 2shpA1 GLN 331 HE22 -0.07 -0.10 0.03 -0.04 7.69 7.52 2shpA1 GLN 331 HA 0.03 -0.11 0.43 -0.75 4.36 3.95 2shpA1 GLN 331 HB2 -0.00 0.13 0.20 -0.04 2.15 2.44 2shpA1 GLN 331 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2shpA1 GLN 331 HG2 -0.05 0.17 0.20 -0.04 2.40 2.68 2shpA1 GLN 331 HG3 -0.09 -0.00 -0.16 -0.04 2.39 2.10 2shpA1 GLY 332 H 0.01 0.42 0.23 -0.55 8.43 8.54 2shpA1 GLY 332 HA2 -0.38 -0.04 0.67 -0.51 4.01 3.76 2shpA1 GLY 332 HA3 -0.04 0.24 0.56 -0.51 4.01 4.26 2shpA1 CYS 333 H -0.48 0.10 0.13 -0.55 8.50 7.70 2shpA1 CYS 333 HA -0.24 0.06 0.47 -0.75 4.58 4.12 2shpA1 CYS 333 HB2 -0.20 0.05 0.05 -0.04 2.97 2.83 2shpA1 CYS 333 HB3 -0.18 0.05 -0.13 -0.04 2.97 2.67 2shpA1 LEU 334 H -0.11 0.16 0.14 -0.55 8.37 8.02 2shpA1 LEU 334 HA -0.07 0.19 0.67 -0.75 4.35 4.38 2shpA1 LEU 334 HB2 -0.06 -0.04 0.00 -0.04 1.64 1.50 2shpA1 LEU 334 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.59 2shpA1 LEU 334 HG -0.10 0.08 -0.13 -0.04 1.64 1.46 2shpA1 LEU 334 HD13 -0.08 0.03 -0.37 -0.04 0.93 0.48 2shpA1 LEU 334 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.69 2shpA1 GLN 335 H -0.04 0.24 0.07 -0.55 8.47 8.19 2shpA1 GLN 335 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2shpA1 GLN 335 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 2shpA1 GLN 335 HA -0.02 0.10 0.24 -0.75 4.36 3.93 2shpA1 GLN 335 HB2 -0.01 0.06 0.09 -0.04 2.15 2.24 2shpA1 GLN 335 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2shpA1 GLN 335 HG2 -0.03 0.04 0.08 -0.04 2.40 2.45 2shpA1 GLN 335 HG3 -0.03 -0.11 0.16 -0.04 2.39 2.37 2shpA1 ASN 336 H -0.02 0.07 -0.41 -0.55 8.53 7.62 2shpA1 ASN 336 HD21 -0.02 0.47 -0.08 -0.04 7.03 7.36 2shpA1 ASN 336 HD22 -0.00 -0.03 -0.13 -0.04 7.74 7.54 2shpA1 ASN 336 HA 0.01 0.16 0.35 -0.75 4.76 4.53 2shpA1 ASN 336 HB2 0.00 0.05 0.12 -0.04 2.88 3.01 2shpA1 ASN 336 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 2shpA1 THR 337 H -0.02 0.46 -0.36 -0.55 8.28 7.81 2shpA1 THR 337 HA 0.01 0.28 1.03 -0.75 4.39 4.96 2shpA1 THR 337 HB -0.03 0.01 0.19 -0.04 4.32 4.46 2shpA1 THR 337 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 2shpA1 VAL 338 H -0.00 0.32 -0.04 -0.55 8.24 7.97 2shpA1 VAL 338 HA -0.11 0.05 0.28 -0.75 4.13 3.59 2shpA1 VAL 338 HB 0.10 0.06 0.13 -0.04 2.12 2.37 2shpA1 VAL 338 HG13 0.09 0.01 -0.10 -0.04 0.97 0.92 2shpA1 VAL 338 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.86 2shpA1 ASN 339 H 0.10 0.14 -0.28 -0.55 8.53 7.95 2shpA1 ASN 339 HD21 0.24 0.00 0.00 -0.04 7.03 7.24 2shpA1 ASN 339 HD22 0.27 -0.10 -0.13 -0.04 7.74 7.74 2shpA1 ASN 339 HA 0.28 0.10 0.25 -0.75 4.76 4.63 2shpA1 ASN 339 HB2 0.09 0.04 -0.02 -0.04 2.88 2.94 2shpA1 ASN 339 HB3 0.11 0.05 -0.14 -0.04 2.79 2.76 2shpA1 ASP 340 H 0.06 0.08 -0.34 -0.55 8.40 7.66 2shpA1 ASP 340 HA 0.04 0.08 0.52 -0.75 4.63 4.51 2shpA1 ASP 340 HB2 0.01 0.04 0.19 -0.04 2.71 2.90 2shpA1 ASP 340 HB3 -0.02 0.05 0.04 -0.04 2.70 2.74 2shpA1 PHE 341 H 0.05 0.64 -0.09 -0.55 8.34 8.38 2shpA1 PHE 341 HA -0.26 0.04 0.33 -0.75 4.62 3.97 2shpA1 PHE 341 HB2 -0.39 -0.01 0.03 -0.04 3.15 2.75 2shpA1 PHE 341 HB3 -0.53 0.15 0.14 -0.04 3.06 2.79 2shpA1 PHE 341 HD2 -1.13 0.04 -0.15 -0.04 7.28 6.00 2shpA1 PHE 341 HE2 -0.85 0.02 -0.15 -0.04 7.38 6.36 2shpA1 PHE 341 HZ -0.42 -0.01 -0.15 -0.04 7.32 6.69 2shpA1 TRP 342 H 0.10 0.44 -0.14 -0.55 7.97 7.82 2shpA1 TRP 342 HE1 -0.45 0.44 0.10 -0.04 10.20 10.24 2shpA1 TRP 342 HA -0.04 0.04 0.45 -0.75 4.62 4.31 2shpA1 TRP 342 HB2 0.06 0.10 0.11 -0.04 3.23 3.45 2shpA1 TRP 342 HB3 0.08 -0.02 -0.03 -0.04 3.23 3.22 2shpA1 TRP 342 HD1 -0.29 0.02 -0.04 -0.04 7.22 6.87 2shpA1 TRP 342 HE3 0.10 -0.02 -0.04 -0.04 7.59 7.59 2shpA1 TRP 342 HZ2 0.40 0.01 -0.15 -0.04 7.44 7.65 2shpA1 TRP 342 HZ3 0.14 0.04 -0.13 -0.04 7.13 7.13 2shpA1 TRP 342 HH2 0.26 -0.03 -0.14 -0.04 7.19 7.23 2shpA1 ARG 343 H 0.16 0.45 -0.17 -0.55 8.46 8.34 2shpA1 ARG 343 HA 0.11 0.00 0.49 -0.75 4.34 4.20 2shpA1 ARG 343 HB2 0.03 0.18 0.18 -0.04 1.90 2.25 2shpA1 ARG 343 HB3 0.04 -0.06 -0.03 -0.04 1.80 1.71 2shpA1 ARG 343 HG2 0.04 -0.06 0.05 -0.04 1.67 1.65 2shpA1 ARG 343 HG3 0.08 0.19 0.10 -0.04 1.67 2.00 2shpA1 ARG 343 HD2 0.04 -0.08 -0.04 -0.04 3.22 3.10 2shpA1 ARG 343 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.13 2shpA1 MET 344 H -0.07 0.61 -0.24 -0.55 8.47 8.22 2shpA1 MET 344 HA -0.06 0.01 0.38 -0.75 4.52 4.09 2shpA1 MET 344 HB2 -0.17 0.01 -0.02 -0.04 2.15 1.93 2shpA1 MET 344 HB3 -0.36 0.18 0.13 -0.04 2.03 1.93 2shpA1 MET 344 HG2 -0.23 0.01 -0.39 -0.04 2.63 1.98 2shpA1 MET 344 HG3 -0.14 -0.03 -0.12 -0.04 2.56 2.24 2shpA1 MET 344 HE3 -0.45 -0.01 -0.11 -0.04 2.10 1.49 2shpA1 VAL 345 H -0.32 0.60 -0.03 -0.55 8.24 7.94 2shpA1 VAL 345 HA -0.16 0.00 0.34 -0.75 4.13 3.56 2shpA1 VAL 345 HB 0.05 0.01 0.11 -0.04 2.12 2.25 2shpA1 VAL 345 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.90 2shpA1 VAL 345 HG23 -0.88 0.04 -0.05 -0.04 0.95 0.02 2shpA1 PHE 346 H 0.25 0.55 -0.26 -0.55 8.34 8.32 2shpA1 PHE 346 HA 0.07 0.06 0.24 -0.75 4.62 4.23 2shpA1 PHE 346 HB2 0.12 0.01 0.04 -0.04 3.15 3.28 2shpA1 PHE 346 HB3 0.07 0.04 0.12 -0.04 3.06 3.24 2shpA1 PHE 346 HD2 0.05 -0.00 -0.22 -0.04 7.28 7.07 2shpA1 PHE 346 HE2 0.03 0.02 -0.07 -0.04 7.38 7.32 2shpA1 PHE 346 HZ 0.02 -0.04 0.02 -0.04 7.32 7.28 2shpA1 GLN 347 H 0.21 0.61 -0.06 -0.55 8.47 8.69 2shpA1 GLN 347 HE21 -0.11 0.42 0.02 -0.04 6.97 7.26 2shpA1 GLN 347 HE22 0.05 0.00 -0.08 -0.04 7.69 7.62 2shpA1 GLN 347 HA 0.12 -0.01 0.42 -0.75 4.36 4.14 2shpA1 GLN 347 HB2 0.14 -0.05 0.12 -0.04 2.15 2.32 2shpA1 GLN 347 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 2shpA1 GLN 347 HG2 0.07 0.06 -0.28 -0.04 2.40 2.22 2shpA1 GLN 347 HG3 0.13 -0.04 0.02 -0.04 2.39 2.47 2shpA1 GLU 348 H -0.01 0.60 -0.18 -0.55 8.60 8.46 2shpA1 GLU 348 HA -0.02 0.07 0.43 -0.75 4.29 4.01 2shpA1 GLU 348 HB2 -0.06 0.09 0.03 -0.04 2.09 2.11 2shpA1 GLU 348 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.94 2shpA1 GLU 348 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 2shpA1 GLU 348 HG3 -0.06 -0.09 -0.06 -0.04 2.34 2.10 2shpA1 ASN 349 H -0.09 0.28 -0.69 -0.55 8.53 7.48 2shpA1 ASN 349 HD21 -0.04 -0.06 0.02 -0.04 7.03 6.91 2shpA1 ASN 349 HD22 -0.04 0.02 0.06 -0.04 7.74 7.74 2shpA1 ASN 349 HA -0.13 0.09 0.27 -0.75 4.76 4.23 2shpA1 ASN 349 HB2 -0.09 0.02 -0.14 -0.04 2.88 2.62 2shpA1 ASN 349 HB3 -0.05 0.11 0.13 -0.04 2.79 2.93 2shpA1 SER 350 H -0.04 0.33 -0.18 -0.55 8.46 8.02 2shpA1 SER 350 HA -0.01 0.14 0.36 -0.75 4.49 4.23 2shpA1 SER 350 HB2 -0.05 -0.10 0.06 -0.04 3.95 3.82 2shpA1 SER 350 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.81 2shpA1 ARG 351 H 0.05 0.24 0.24 -0.55 8.46 8.43 2shpA1 ARG 351 HA 0.13 0.23 0.95 -0.75 4.34 4.90 2shpA1 ARG 351 HB2 0.14 -0.01 0.08 -0.04 1.90 2.06 2shpA1 ARG 351 HB3 0.20 0.07 0.21 -0.04 1.80 2.24 2shpA1 ARG 351 HG2 0.03 -0.01 0.10 -0.04 1.67 1.75 2shpA1 ARG 351 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 2shpA1 ARG 351 HD2 0.05 0.11 -0.43 -0.04 3.22 2.92 2shpA1 ARG 351 HD3 0.00 0.17 -0.20 -0.04 3.22 3.15 2shpA1 VAL 352 H 0.10 0.18 0.19 -0.55 8.24 8.16 2shpA1 VAL 352 HA 0.30 0.20 0.96 -0.75 4.13 4.84 2shpA1 VAL 352 HB 0.07 -0.00 0.12 -0.04 2.12 2.26 2shpA1 VAL 352 HG13 0.15 0.00 -0.07 -0.04 0.97 1.01 2shpA1 VAL 352 HG23 0.14 -0.00 -0.17 -0.04 0.95 0.87 2shpA1 ILE 353 H 0.25 0.67 0.34 -0.55 8.25 8.96 2shpA1 ILE 353 HA 0.12 0.30 0.99 -0.75 4.18 4.84 2shpA1 ILE 353 HB 0.21 -0.11 0.04 -0.04 1.89 1.98 2shpA1 ILE 353 HG12 0.10 0.06 -0.13 -0.04 1.49 1.48 2shpA1 ILE 353 HG13 0.16 -0.04 -0.43 -0.04 1.21 0.86 2shpA1 ILE 353 HG23 0.30 -0.02 -0.28 -0.04 0.93 0.89 2shpA1 ILE 353 HD13 0.24 -0.01 -0.19 -0.04 0.88 0.88 2shpA1 VAL 354 H 0.05 0.94 0.37 -0.55 8.24 9.05 2shpA1 VAL 354 HA 0.09 0.25 1.10 -0.75 4.13 4.81 2shpA1 VAL 354 HB -0.22 0.01 0.18 -0.04 2.12 2.05 2shpA1 VAL 354 HG13 -0.53 -0.03 -0.16 -0.04 0.97 0.21 2shpA1 VAL 354 HG23 -0.23 0.00 -0.12 -0.04 0.95 0.57 2shpA1 MET 355 H 0.06 0.68 0.32 -0.55 8.47 8.98 2shpA1 MET 355 HA -0.64 0.24 0.99 -0.75 4.52 4.35 2shpA1 MET 355 HB2 -0.22 0.02 -0.11 -0.04 2.15 1.79 2shpA1 MET 355 HB3 -0.17 -0.04 0.13 -0.04 2.03 1.90 2shpA1 MET 355 HG2 -0.25 0.08 -0.14 -0.04 2.63 2.27 2shpA1 MET 355 HG3 -0.24 0.01 -0.07 -0.04 2.56 2.22 2shpA1 MET 355 HE3 0.03 0.02 -0.25 -0.04 2.10 1.85 2shpA1 THR 356 H -0.23 0.61 0.28 -0.55 8.28 8.38 2shpA1 THR 356 HA 0.13 0.18 0.70 -0.75 4.39 4.64 2shpA1 THR 356 HB -0.11 -0.05 0.15 -0.04 4.32 4.27 2shpA1 THR 356 HG23 -0.11 0.02 -0.20 -0.04 1.22 0.89 2shpA1 THR 357 H 0.10 0.37 -0.24 -0.55 8.28 7.97 2shpA1 THR 357 HA 0.04 0.07 0.71 -0.75 4.39 4.46 2shpA1 THR 357 HB -0.07 -0.17 -0.37 -0.04 4.32 3.67 2shpA1 THR 357 HG23 0.07 0.06 -0.36 -0.04 1.22 0.94 2shpA1 LYS 358 H 0.10 0.10 0.06 -0.55 8.42 8.13 2shpA1 LYS 358 HA 0.30 0.14 0.70 -0.75 4.32 4.71 2shpA1 LYS 358 HB2 0.07 0.07 -0.02 -0.04 1.87 1.95 2shpA1 LYS 358 HB3 0.10 -0.08 0.17 -0.04 1.79 1.94 2shpA1 LYS 358 HG2 0.04 0.02 0.10 -0.04 1.46 1.58 2shpA1 LYS 358 HG3 0.07 0.01 0.08 -0.04 1.46 1.58 2shpA1 LYS 358 HD2 0.04 -0.03 0.11 -0.04 1.69 1.76 2shpA1 LYS 358 HD3 0.02 -0.05 0.09 -0.04 1.68 1.70 2shpA1 LYS 358 HE2 0.00 -0.10 0.05 -0.04 2.99 2.90 2shpA1 LYS 358 HE3 -0.02 0.08 0.08 -0.04 2.99 3.09 2shpA1 GLU 359 H 0.22 0.14 0.07 -0.55 8.60 8.48 2shpA1 GLU 359 HA 0.13 0.15 0.51 -0.75 4.29 4.32 2shpA1 GLU 359 HB2 0.10 -0.07 0.09 -0.04 2.09 2.17 2shpA1 GLU 359 HB3 0.04 0.06 0.03 -0.04 1.99 2.09 2shpA1 GLU 359 HG2 0.09 0.05 -0.15 -0.04 2.34 2.29 2shpA1 GLU 359 HG3 0.35 -0.01 -0.02 -0.04 2.34 2.61 2shpA1 VAL 360 H 0.07 0.12 -0.10 -0.55 8.24 7.78 2shpA1 VAL 360 HA 0.04 0.13 0.62 -0.75 4.13 4.17 2shpA1 VAL 360 HB 0.02 0.17 -0.35 -0.04 2.12 1.91 2shpA1 VAL 360 HG13 0.02 0.02 -0.27 -0.04 0.97 0.69 2shpA1 VAL 360 HG23 0.02 -0.05 -0.24 -0.04 0.95 0.64 2shpA1 GLU 361 H 0.03 0.66 0.12 -0.55 8.60 8.86 2shpA1 GLU 361 HA 0.02 0.10 0.57 -0.75 4.29 4.22 2shpA1 GLU 361 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 2shpA1 GLU 361 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 2shpA1 GLU 361 HG2 0.04 0.10 -0.01 -0.04 2.34 2.43 2shpA1 GLU 361 HG3 0.04 -0.05 -0.56 -0.04 2.34 1.73 2shpA1 ARG 362 H 0.01 0.19 0.10 -0.55 8.46 8.20 2shpA1 ARG 362 HA 0.00 0.06 0.35 -0.75 4.34 4.00 2shpA1 ARG 362 HB2 -0.00 0.15 -0.17 -0.04 1.90 1.84 2shpA1 ARG 362 HB3 0.00 0.03 0.21 -0.04 1.80 2.00 2shpA1 ARG 362 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.62 2shpA1 ARG 362 HG3 -0.05 0.03 -0.11 -0.04 1.67 1.50 2shpA1 ARG 362 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2shpA1 ARG 362 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2shpA1 GLY 363 H 0.01 0.04 -0.40 -0.55 8.43 7.53 2shpA1 GLY 363 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 2shpA1 GLY 363 HA3 0.01 0.12 0.26 -0.51 4.01 3.89 2shpA1 LYS 364 H 0.02 0.39 -0.69 -0.55 8.42 7.58 2shpA1 LYS 364 HA 0.01 0.14 0.76 -0.75 4.32 4.48 2shpA1 LYS 364 HB2 0.03 0.10 0.06 -0.04 1.87 2.02 2shpA1 LYS 364 HB3 0.04 0.04 -0.05 -0.04 1.79 1.78 2shpA1 LYS 364 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 2shpA1 LYS 364 HG3 0.03 0.06 -0.02 -0.04 1.46 1.48 2shpA1 LYS 364 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2shpA1 LYS 364 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2shpA1 LYS 364 HE2 0.05 0.05 -0.01 -0.04 2.99 3.04 2shpA1 LYS 364 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2shpA1 SER 365 H 0.00 0.15 0.15 -0.55 8.46 8.21 2shpA1 SER 365 HA 0.01 0.13 0.83 -0.75 4.49 4.71 2shpA1 SER 365 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2shpA1 SER 365 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 2shpA1 LYS 366 H 0.03 0.60 0.29 -0.55 8.42 8.79 2shpA1 LYS 366 HA 0.05 0.08 0.77 -0.75 4.32 4.46 2shpA1 LYS 366 HB2 0.06 0.31 -0.11 -0.04 1.87 2.08 2shpA1 LYS 366 HB3 0.04 -0.14 -0.05 -0.04 1.79 1.60 2shpA1 LYS 366 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.24 2shpA1 LYS 366 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.26 2shpA1 LYS 366 HD2 0.06 -0.13 -0.03 -0.04 1.69 1.54 2shpA1 LYS 366 HD3 0.07 0.12 -0.39 -0.04 1.68 1.44 2shpA1 LYS 366 HE2 0.02 0.09 -0.07 -0.04 2.99 2.99 2shpA1 LYS 366 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.83 2shpA1 CYS 367 H 0.04 0.46 0.16 -0.55 8.50 8.61 2shpA1 CYS 367 HA -0.01 0.17 0.49 -0.75 4.58 4.48 2shpA1 CYS 367 HB2 0.12 0.14 -0.27 -0.04 2.97 2.92 2shpA1 CYS 367 HB3 0.15 -0.07 -0.11 -0.04 2.97 2.89 2shpA1 VAL 368 H -0.04 0.63 0.07 -0.55 8.24 8.34 2shpA1 VAL 368 HA -0.06 0.09 0.80 -0.75 4.13 4.20 2shpA1 VAL 368 HB -0.07 0.02 -0.03 -0.04 2.12 2.00 2shpA1 VAL 368 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.84 2shpA1 VAL 368 HG23 -0.06 0.02 -0.52 -0.04 0.95 0.35 2shpA1 LYS 369 H -0.21 0.12 0.06 -0.55 8.42 7.84 2shpA1 LYS 369 HA -1.26 0.02 0.50 -0.75 4.32 2.83 2shpA1 LYS 369 HB2 -0.45 -0.01 0.12 -0.04 1.87 1.49 2shpA1 LYS 369 HB3 -0.42 0.01 0.13 -0.04 1.79 1.47 2shpA1 LYS 369 HG2 -1.11 0.18 -0.09 -0.04 1.46 0.40 2shpA1 LYS 369 HG3 -2.39 -0.03 0.00 -0.04 1.46 -0.99 2shpA1 LYS 369 HD2 -0.31 -0.04 -0.01 -0.04 1.69 1.29 2shpA1 LYS 369 HD3 -0.32 -0.03 -0.01 -0.04 1.68 1.28 2shpA1 LYS 369 HE2 -0.35 0.02 -0.12 -0.04 2.99 2.50 2shpA1 LYS 369 HE3 -0.11 -0.06 -0.06 -0.04 2.99 2.72 2shpA1 TYR 370 H -0.60 0.21 0.18 -0.55 8.29 7.53 2shpA1 TYR 370 HA -0.12 0.20 0.78 -0.75 4.56 4.66 2shpA1 TYR 370 HB2 -0.14 0.01 0.12 -0.04 3.06 3.01 2shpA1 TYR 370 HB3 -0.27 -0.01 -0.04 -0.04 2.98 2.62 2shpA1 TYR 370 HD2 -0.02 0.12 -0.07 -0.04 7.15 7.14 2shpA1 TYR 370 HE2 0.05 0.00 -0.12 -0.04 6.85 6.74 2shpA1 TRP 371 H -0.84 0.07 -0.25 -0.55 7.97 6.40 2shpA1 TRP 371 HE1 -0.01 -0.04 -0.11 -0.04 10.20 10.00 2shpA1 TRP 371 HA 0.25 0.24 0.79 -0.75 4.62 5.14 2shpA1 TRP 371 HB2 0.05 0.09 -0.09 -0.04 3.23 3.24 2shpA1 TRP 371 HB3 0.00 -0.01 -0.19 -0.04 3.23 2.99 2shpA1 TRP 371 HD1 -0.02 0.33 -0.27 -0.04 7.22 7.21 2shpA1 TRP 371 HE3 -1.71 0.03 -0.10 -0.04 7.59 5.76 2shpA1 TRP 371 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2shpA1 TRP 371 HZ3 -0.64 0.09 -0.06 -0.04 7.13 6.48 2shpA1 TRP 371 HH2 -0.19 0.02 -0.11 -0.04 7.19 6.87 2shpA1 PRO 372 HA 0.02 0.02 0.38 -0.51 4.44 4.35 2shpA1 PRO 372 HB2 0.06 0.12 -0.15 -0.04 2.28 2.26 2shpA1 PRO 372 HB3 0.01 -0.04 -0.21 -0.04 2.02 1.74 2shpA1 PRO 372 HG2 0.04 0.11 -0.24 -0.04 2.03 1.90 2shpA1 PRO 372 HG3 0.08 0.02 -0.06 -0.04 2.03 2.02 2shpA1 PRO 372 HD2 0.23 0.06 -0.05 -0.04 3.68 3.88 2shpA1 PRO 372 HD3 0.30 0.18 0.07 -0.04 3.65 4.15 2shpA1 ASP 373 H 0.01 0.07 0.08 -0.55 8.40 8.00 2shpA1 ASP 373 HA 0.10 0.06 0.54 -0.75 4.63 4.58 2shpA1 ASP 373 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 2shpA1 ASP 373 HB3 0.04 0.03 0.09 -0.04 2.70 2.81 2shpA1 GLU 374 H 0.02 0.06 0.09 -0.55 8.60 8.23 2shpA1 GLU 374 HA -0.18 0.04 0.30 -0.75 4.29 3.70 2shpA1 GLU 374 HB2 -0.15 -0.02 0.12 -0.04 2.09 1.99 2shpA1 GLU 374 HB3 -0.20 -0.00 0.11 -0.04 1.99 1.86 2shpA1 GLU 374 HG2 -1.98 0.12 -0.12 -0.04 2.34 0.31 2shpA1 GLU 374 HG3 -0.58 -0.05 -0.08 -0.04 2.34 1.59 2shpA1 TYR 375 H -0.21 0.54 0.18 -0.55 8.29 8.25 2shpA1 TYR 375 HA 0.00 0.12 0.37 -0.75 4.56 4.30 2shpA1 TYR 375 HB2 0.01 0.17 0.13 -0.04 3.06 3.33 2shpA1 TYR 375 HB3 0.00 -0.06 0.13 -0.04 2.98 3.01 2shpA1 TYR 375 HD2 0.01 0.08 -0.04 -0.04 7.15 7.16 2shpA1 TYR 375 HE2 0.01 0.01 0.03 -0.04 6.85 6.87 2shpA1 ALA 376 H 0.05 0.44 -0.53 -0.55 8.40 7.81 2shpA1 ALA 376 HA 0.04 0.07 0.44 -0.75 4.34 4.13 2shpA1 ALA 376 HB3 0.02 0.01 0.00 -0.04 1.41 1.39 2shpA1 LEU 377 H -0.02 0.16 0.19 -0.55 8.37 8.16 2shpA1 LEU 377 HA -0.04 0.26 0.97 -0.75 4.35 4.79 2shpA1 LEU 377 HB2 -0.02 0.04 -0.03 -0.04 1.64 1.58 2shpA1 LEU 377 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 2shpA1 LEU 377 HG -0.08 0.01 -0.26 -0.04 1.64 1.28 2shpA1 LEU 377 HD13 -0.05 0.03 -0.23 -0.04 0.93 0.63 2shpA1 LEU 377 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2shpA1 LYS 378 H -0.11 0.74 0.30 -0.55 8.42 8.79 2shpA1 LYS 378 HA -0.21 0.11 0.66 -0.75 4.32 4.14 2shpA1 LYS 378 HB2 -0.28 0.02 -0.01 -0.04 1.87 1.56 2shpA1 LYS 378 HB3 -0.83 0.07 -0.07 -0.04 1.79 0.92 2shpA1 LYS 378 HG2 -0.22 0.01 0.08 -0.04 1.46 1.29 2shpA1 LYS 378 HG3 -0.13 0.01 -0.28 -0.04 1.46 1.02 2shpA1 LYS 378 HD2 -0.05 -0.03 -0.21 -0.04 1.69 1.36 2shpA1 LYS 378 HD3 -0.23 0.04 -0.11 -0.04 1.68 1.34 2shpA1 LYS 378 HE2 -0.09 0.01 -0.04 -0.04 2.99 2.84 2shpA1 LYS 378 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 2shpA1 GLU 379 H -0.26 0.14 0.11 -0.55 8.60 8.05 2shpA1 GLU 379 HA -0.18 0.28 0.91 -0.75 4.29 4.55 2shpA1 GLU 379 HB2 -0.13 -0.08 0.14 -0.04 2.09 1.99 2shpA1 GLU 379 HB3 -0.09 0.21 -0.00 -0.04 1.99 2.06 2shpA1 GLU 379 HG2 -0.09 0.04 -0.07 -0.04 2.34 2.17 2shpA1 GLU 379 HG3 -0.11 -0.08 -0.15 -0.04 2.34 1.96 2shpA1 TYR 380 H -0.01 0.72 0.04 -0.55 8.29 8.49 2shpA1 TYR 380 HA 0.02 0.09 0.78 -0.75 4.56 4.70 2shpA1 TYR 380 HB2 0.00 0.03 0.10 -0.04 3.06 3.15 2shpA1 TYR 380 HB3 0.20 -0.07 -0.01 -0.04 2.98 3.05 2shpA1 TYR 380 HD2 -0.17 -0.02 -0.13 -0.04 7.15 6.79 2shpA1 TYR 380 HE2 -0.07 -0.01 -0.13 -0.04 6.85 6.59 2shpA1 GLY 381 H 0.05 0.17 -0.10 -0.55 8.43 8.01 2shpA1 GLY 381 HA2 0.03 0.05 0.31 -0.51 4.01 3.88 2shpA1 GLY 381 HA3 0.06 0.04 0.43 -0.51 4.01 4.04 2shpA1 VAL 382 H 0.01 0.17 0.21 -0.55 8.24 8.09 2shpA1 VAL 382 HA -0.04 0.10 0.50 -0.75 4.13 3.94 2shpA1 VAL 382 HB -0.07 0.02 0.19 -0.04 2.12 2.22 2shpA1 VAL 382 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.95 2shpA1 VAL 382 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2shpA1 MET 383 H 0.02 0.36 -0.44 -0.55 8.47 7.86 2shpA1 MET 383 HA -0.11 0.22 0.94 -0.75 4.52 4.80 2shpA1 MET 383 HB2 0.12 0.11 0.09 -0.04 2.15 2.43 2shpA1 MET 383 HB3 -0.00 0.02 -0.08 -0.04 2.03 1.93 2shpA1 MET 383 HG2 0.01 -0.08 -0.12 -0.04 2.63 2.40 2shpA1 MET 383 HG3 0.16 -0.01 -0.37 -0.04 2.56 2.30 2shpA1 MET 383 HE3 -0.37 -0.00 -0.06 -0.04 2.10 1.62 2shpA1 ARG 384 H -0.09 0.75 0.35 -0.55 8.46 8.91 2shpA1 ARG 384 HA -0.12 0.22 1.06 -0.75 4.34 4.76 2shpA1 ARG 384 HB2 -0.08 -0.04 -0.14 -0.04 1.90 1.60 2shpA1 ARG 384 HB3 -0.07 -0.02 0.02 -0.04 1.80 1.69 2shpA1 ARG 384 HG2 -0.08 0.01 -0.25 -0.04 1.67 1.31 2shpA1 ARG 384 HG3 -0.09 0.03 -0.11 -0.04 1.67 1.46 2shpA1 ARG 384 HD2 -0.04 -0.03 -0.15 -0.04 3.22 2.96 2shpA1 ARG 384 HD3 -0.05 -0.01 -0.14 -0.04 3.22 2.99 2shpA1 VAL 385 H -0.15 0.62 0.31 -0.55 8.24 8.48 2shpA1 VAL 385 HA -0.16 0.48 0.89 -0.75 4.13 4.59 2shpA1 VAL 385 HB -0.49 0.06 0.03 -0.04 2.12 1.68 2shpA1 VAL 385 HG13 -0.97 -0.01 -0.23 -0.04 0.97 -0.27 2shpA1 VAL 385 HG23 -0.15 -0.02 -0.22 -0.04 0.95 0.52 2shpA1 ARG 386 H -0.09 0.54 0.29 -0.55 8.46 8.66 2shpA1 ARG 386 HA -0.03 0.30 1.03 -0.75 4.34 4.89 2shpA1 ARG 386 HB2 -0.01 0.17 -0.00 -0.04 1.90 2.02 2shpA1 ARG 386 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 2shpA1 ARG 386 HG2 -0.04 -0.06 0.11 -0.04 1.67 1.63 2shpA1 ARG 386 HG3 -0.03 -0.02 -0.31 -0.04 1.67 1.28 2shpA1 ARG 386 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2shpA1 ARG 386 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2shpA1 ASN 387 H 0.01 0.58 0.05 -0.55 8.53 8.62 2shpA1 ASN 387 HD21 0.04 -0.10 -0.17 -0.04 7.03 6.76 2shpA1 ASN 387 HD22 0.22 0.54 -0.25 -0.04 7.74 8.20 2shpA1 ASN 387 HA -0.02 0.11 0.73 -0.75 4.76 4.82 2shpA1 ASN 387 HB2 0.10 0.10 -0.13 -0.04 2.88 2.90 2shpA1 ASN 387 HB3 0.00 0.07 -0.05 -0.04 2.79 2.77 2shpA1 VAL 388 H -0.09 0.65 0.23 -0.55 8.24 8.49 2shpA1 VAL 388 HA 0.00 0.05 0.49 -0.75 4.13 3.93 2shpA1 VAL 388 HB -0.13 0.12 0.15 -0.04 2.12 2.21 2shpA1 VAL 388 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 2shpA1 VAL 388 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.80 2shpA1 LYS 389 H -0.11 0.28 0.03 -0.55 8.42 8.07 2shpA1 LYS 389 HA -0.21 0.08 0.64 -0.75 4.32 4.09 2shpA1 LYS 389 HB2 0.02 0.09 -0.38 -0.04 1.87 1.57 2shpA1 LYS 389 HB3 0.00 -0.05 -0.05 -0.04 1.79 1.65 2shpA1 LYS 389 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.40 2shpA1 LYS 389 HG3 0.01 0.06 -0.11 -0.04 1.46 1.38 2shpA1 LYS 389 HD2 -0.02 -0.03 0.19 -0.04 1.69 1.79 2shpA1 LYS 389 HD3 0.15 0.04 0.06 -0.04 1.68 1.89 2shpA1 LYS 389 HE2 0.18 -0.02 0.05 -0.04 2.99 3.16 2shpA1 LYS 389 HE3 0.08 -0.02 0.02 -0.04 2.99 3.03 2shpA1 GLU 390 H -0.14 0.19 0.17 -0.55 8.60 8.27 2shpA1 GLU 390 HA -0.05 0.40 1.09 -0.75 4.29 4.97 2shpA1 GLU 390 HB2 -0.07 -0.03 0.12 -0.04 2.09 2.06 2shpA1 GLU 390 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.92 2shpA1 GLU 390 HG2 -0.07 0.06 -0.05 -0.04 2.34 2.24 2shpA1 GLU 390 HG3 -0.12 -0.09 -0.12 -0.04 2.34 1.97 2shpA1 SER 391 H -0.01 0.81 0.27 -0.55 8.46 8.99 2shpA1 SER 391 HA -0.01 0.16 0.94 -0.75 4.49 4.83 2shpA1 SER 391 HB2 0.04 -0.06 0.15 -0.04 3.95 4.03 2shpA1 SER 391 HB3 0.02 0.05 -0.00 -0.04 3.93 3.95 2shpA1 ALA 392 H -0.04 0.17 0.10 -0.55 8.40 8.09 2shpA1 ALA 392 HA -0.13 0.09 0.85 -0.75 4.34 4.40 2shpA1 ALA 392 HB3 -0.07 0.02 0.10 -0.04 1.41 1.43 2shpA1 ALA 393 H -0.35 0.63 0.42 -0.55 8.40 8.55 2shpA1 ALA 393 HA -0.15 0.19 0.61 -0.75 4.34 4.24 2shpA1 ALA 393 HB3 -0.59 -0.03 0.12 -0.04 1.41 0.87 2shpA1 HIS 394 H -0.02 0.13 0.14 -0.55 8.41 8.11 2shpA1 HIS 394 HA -0.10 0.17 0.42 -0.75 4.63 4.36 2shpA1 HIS 394 HB2 -0.05 0.04 0.09 -0.04 3.26 3.30 2shpA1 HIS 394 HB3 -0.05 -0.06 0.12 -0.04 3.20 3.16 2shpA1 HIS 394 HD2 -0.04 -0.05 -0.10 -0.04 6.97 6.73 2shpA1 HIS 394 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 2shpA1 ASP 395 H -0.09 0.04 -0.00 -0.55 8.40 7.80 2shpA1 ASP 395 HA -0.50 0.22 0.73 -0.75 4.63 4.32 2shpA1 ASP 395 HB2 0.05 0.03 0.02 -0.04 2.71 2.76 2shpA1 ASP 395 HB3 -0.70 -0.04 0.03 -0.04 2.70 1.95 2shpA1 TYR 396 H -0.28 0.10 -0.27 -0.55 8.29 7.29 2shpA1 TYR 396 HA -0.30 0.21 0.84 -0.75 4.56 4.55 2shpA1 TYR 396 HB2 0.12 0.09 -0.31 -0.04 3.06 2.92 2shpA1 TYR 396 HB3 -0.23 -0.04 -0.36 -0.04 2.98 2.30 2shpA1 TYR 396 HD2 0.20 -0.02 -0.36 -0.04 7.15 6.92 2shpA1 TYR 396 HE2 0.26 0.02 -0.12 -0.04 6.85 6.98 2shpA1 THR 397 H 0.07 0.70 0.26 -0.55 8.28 8.76 2shpA1 THR 397 HA -0.09 0.19 1.00 -0.75 4.39 4.73 2shpA1 THR 397 HB -0.10 0.01 0.12 -0.04 4.32 4.31 2shpA1 THR 397 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.90 2shpA1 LEU 398 H 0.02 0.70 0.27 -0.55 8.37 8.81 2shpA1 LEU 398 HA -0.04 0.30 1.07 -0.75 4.35 4.93 2shpA1 LEU 398 HB2 0.10 -0.01 0.02 -0.04 1.64 1.70 2shpA1 LEU 398 HB3 0.07 -0.01 0.19 -0.04 1.64 1.85 2shpA1 LEU 398 HG 0.11 -0.04 -0.44 -0.04 1.64 1.22 2shpA1 LEU 398 HD13 -0.53 0.03 -0.16 -0.04 0.93 0.23 2shpA1 LEU 398 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 2shpA1 ARG 399 H -0.08 0.72 0.29 -0.55 8.46 8.84 2shpA1 ARG 399 HA -0.06 0.26 1.20 -0.75 4.34 4.98 2shpA1 ARG 399 HB2 -0.17 -0.01 0.17 -0.04 1.90 1.84 2shpA1 ARG 399 HB3 -0.10 0.02 -0.02 -0.04 1.80 1.65 2shpA1 ARG 399 HG2 -0.11 -0.00 -0.20 -0.04 1.67 1.31 2shpA1 ARG 399 HG3 -0.23 0.03 -0.22 -0.04 1.67 1.21 2shpA1 ARG 399 HD2 -0.25 0.05 -0.11 -0.04 3.22 2.87 2shpA1 ARG 399 HD3 -0.09 -0.04 -0.10 -0.04 3.22 2.95 2shpA1 GLU 400 H -0.09 0.73 0.30 -0.55 8.60 9.00 2shpA1 GLU 400 HA -0.56 0.17 0.93 -0.75 4.29 4.07 2shpA1 GLU 400 HB2 -0.24 0.01 0.08 -0.04 2.09 1.90 2shpA1 GLU 400 HB3 -0.20 -0.12 0.26 -0.04 1.99 1.89 2shpA1 GLU 400 HG2 -0.52 0.00 -0.24 -0.04 2.34 1.55 2shpA1 GLU 400 HG3 -1.66 0.07 -0.03 -0.04 2.34 0.68 2shpA1 LEU 401 H -0.32 0.71 0.38 -0.55 8.37 8.60 2shpA1 LEU 401 HA -0.09 0.21 1.04 -0.75 4.35 4.75 2shpA1 LEU 401 HB2 0.08 0.06 0.14 -0.04 1.64 1.89 2shpA1 LEU 401 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2shpA1 LEU 401 HG 0.01 0.04 -0.21 -0.04 1.64 1.44 2shpA1 LEU 401 HD13 0.40 -0.01 -0.11 -0.04 0.93 1.16 2shpA1 LEU 401 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.74 2shpA1 LYS 402 H -0.10 0.63 0.37 -0.55 8.42 8.77 2shpA1 LYS 402 HA -0.09 0.29 1.08 -0.75 4.32 4.85 2shpA1 LYS 402 HB2 -0.06 -0.06 0.20 -0.04 1.87 1.90 2shpA1 LYS 402 HB3 -0.04 0.01 0.00 -0.04 1.79 1.72 2shpA1 LYS 402 HG2 -0.10 0.06 -0.06 -0.04 1.46 1.31 2shpA1 LYS 402 HG3 -0.13 -0.04 -0.18 -0.04 1.46 1.07 2shpA1 LYS 402 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 2shpA1 LYS 402 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.53 2shpA1 LYS 402 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.85 2shpA1 LYS 402 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.80 2shpA1 LEU 403 H -0.00 0.83 0.32 -0.55 8.37 8.97 2shpA1 LEU 403 HA -0.09 0.30 1.11 -0.75 4.35 4.91 2shpA1 LEU 403 HB2 -0.01 -0.07 -0.04 -0.04 1.64 1.47 2shpA1 LEU 403 HB3 0.13 0.10 0.10 -0.04 1.64 1.94 2shpA1 LEU 403 HG 0.37 0.02 -0.30 -0.04 1.64 1.69 2shpA1 LEU 403 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2shpA1 LEU 403 HD23 0.47 0.01 -0.13 -0.04 0.89 1.20 2shpA1 SER 404 H -0.02 0.66 0.36 -0.55 8.46 8.92 2shpA1 SER 404 HA 0.21 0.27 0.41 -0.75 4.49 4.62 2shpA1 SER 404 HB2 0.03 0.11 0.00 -0.04 3.95 4.06 2shpA1 SER 404 HB3 0.04 -0.06 -0.06 -0.04 3.93 3.81 2shpA1 LYS 405 H 0.03 0.19 0.06 -0.55 8.42 8.15 2shpA1 LYS 405 HA -0.26 0.18 0.95 -0.75 4.32 4.43 2shpA1 LYS 405 HB2 -0.39 0.02 0.13 -0.04 1.87 1.58 2shpA1 LYS 405 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.70 2shpA1 LYS 405 HG2 -0.16 0.07 0.02 -0.04 1.46 1.35 2shpA1 LYS 405 HG3 -0.36 0.02 0.07 -0.04 1.46 1.15 2shpA1 LYS 405 HD2 -0.64 0.02 -0.01 -0.04 1.69 1.02 2shpA1 LYS 405 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.53 2shpA1 LYS 405 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2shpA1 LYS 405 HE3 -0.16 -0.03 0.00 -0.04 2.99 2.76 2shpA1 VAL 406 H -0.10 0.66 0.25 -0.55 8.24 8.50 2shpA1 VAL 406 HA -0.05 -0.07 0.41 -0.75 4.13 3.67 2shpA1 VAL 406 HB -0.06 0.05 0.13 -0.04 2.12 2.21 2shpA1 VAL 406 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.78 2shpA1 VAL 406 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 2shpA1 GLY 407 H -0.03 0.09 0.10 -0.55 8.43 8.05 2shpA1 GLY 407 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.77 2shpA1 GLY 407 HA3 -0.02 0.16 0.41 -0.51 4.01 4.05 2shpA1 GLN 408 H -0.02 0.53 -0.54 -0.55 8.47 7.89 2shpA1 GLN 408 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2shpA1 GLN 408 HE22 -0.01 0.03 -0.10 -0.04 7.69 7.58 2shpA1 GLN 408 HA 0.01 0.15 0.96 -0.75 4.36 4.72 2shpA1 GLN 408 HB2 -0.00 0.05 0.01 -0.04 2.15 2.17 2shpA1 GLN 408 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 2shpA1 GLN 408 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 2shpA1 GLN 408 HG3 0.00 0.03 -0.29 -0.04 2.39 2.08 2shpA1 GLY 409 H 0.01 0.18 0.02 -0.55 8.43 8.08 2shpA1 GLY 409 HA2 0.02 0.04 0.66 -0.51 4.01 4.22 2shpA1 GLY 409 HA3 0.01 0.04 0.31 -0.51 4.01 3.87 2shpA1 ASN 410 H 0.03 0.10 0.19 -0.55 8.53 8.31 2shpA1 ASN 410 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 2shpA1 ASN 410 HD22 0.02 0.07 -0.06 -0.04 7.74 7.72 2shpA1 ASN 410 HA 0.03 0.04 0.39 -0.75 4.76 4.47 2shpA1 ASN 410 HB2 0.03 0.27 0.30 -0.04 2.88 3.43 2shpA1 ASN 410 HB3 0.02 0.02 0.22 -0.04 2.79 3.01 2shpA1 THR 411 H 0.07 0.17 -0.23 -0.55 8.28 7.73 2shpA1 THR 411 HA 0.10 0.25 0.60 -0.75 4.39 4.59 2shpA1 THR 411 HB 0.49 0.03 0.16 -0.04 4.32 4.96 2shpA1 THR 411 HG23 0.13 0.01 -0.09 -0.04 1.22 1.24 2shpA1 GLU 412 H 0.06 -0.16 0.10 -0.55 8.60 8.05 2shpA1 GLU 412 HA 0.09 0.35 0.68 -0.75 4.29 4.65 2shpA1 GLU 412 HB2 0.03 -0.15 0.14 -0.04 2.09 2.08 2shpA1 GLU 412 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2shpA1 GLU 412 HG2 0.01 0.09 -0.21 -0.04 2.34 2.18 2shpA1 GLU 412 HG3 0.01 0.00 -0.17 -0.04 2.34 2.14 2shpA1 ARG 413 H 0.06 0.70 0.42 -0.55 8.46 9.09 2shpA1 ARG 413 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2shpA1 ARG 413 HB2 0.02 0.01 0.12 -0.04 1.90 2.02 2shpA1 ARG 413 HB3 -0.01 0.08 -0.13 -0.04 1.80 1.70 2shpA1 ARG 413 HG2 0.04 -0.01 -0.41 -0.04 1.67 1.26 2shpA1 ARG 413 HG3 -0.01 0.09 -0.13 -0.04 1.67 1.58 2shpA1 ARG 413 HD2 0.09 -0.02 0.17 -0.04 3.22 3.42 2shpA1 ARG 413 HD3 0.06 -0.03 -0.10 -0.04 3.22 3.11 2shpA1 THR 414 H 0.01 0.12 0.14 -0.55 8.28 8.01 2shpA1 THR 414 HA -0.16 0.22 1.05 -0.75 4.39 4.75 2shpA1 THR 414 HB -0.01 0.02 0.11 -0.04 4.32 4.40 2shpA1 THR 414 HG23 -1.02 -0.00 -0.13 -0.04 1.22 0.03 2shpA1 VAL 415 H -0.16 0.75 0.37 -0.55 8.24 8.65 2shpA1 VAL 415 HA 0.11 0.32 0.85 -0.75 4.13 4.66 2shpA1 VAL 415 HB 0.24 -0.12 0.03 -0.04 2.12 2.23 2shpA1 VAL 415 HG13 0.25 -0.04 -0.37 -0.04 0.97 0.77 2shpA1 VAL 415 HG23 0.20 0.06 -0.19 -0.04 0.95 0.98 2shpA1 TRP 416 H 0.37 0.77 0.18 -0.55 7.97 8.74 2shpA1 TRP 416 HE1 0.04 0.04 -0.06 -0.04 10.20 10.18 2shpA1 TRP 416 HA -0.00 0.17 1.00 -0.75 4.62 5.03 2shpA1 TRP 416 HB2 0.15 0.04 0.28 -0.04 3.23 3.65 2shpA1 TRP 416 HB3 -0.08 -0.07 0.03 -0.04 3.23 3.06 2shpA1 TRP 416 HD1 0.07 0.35 0.05 -0.04 7.22 7.64 2shpA1 TRP 416 HE3 -0.10 -0.03 -0.12 -0.04 7.59 7.30 2shpA1 TRP 416 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.40 2shpA1 TRP 416 HZ3 -0.01 -0.04 -0.08 -0.04 7.13 6.95 2shpA1 TRP 416 HH2 0.02 -0.02 -0.05 -0.04 7.19 7.10 2shpA1 GLN 417 H 0.05 0.69 0.31 -0.55 8.47 8.98 2shpA1 GLN 417 HE21 -1.87 -0.05 -0.12 -0.04 6.97 4.90 2shpA1 GLN 417 HE22 -0.24 0.03 -0.16 -0.04 7.69 7.28 2shpA1 GLN 417 HA 0.17 0.19 0.97 -0.75 4.36 4.94 2shpA1 GLN 417 HB2 0.11 0.04 -0.01 -0.04 2.15 2.25 2shpA1 GLN 417 HB3 -0.11 -0.08 0.19 -0.04 2.02 1.99 2shpA1 GLN 417 HG2 -0.02 0.05 -0.33 -0.04 2.40 2.06 2shpA1 GLN 417 HG3 0.11 0.01 -0.14 -0.04 2.39 2.34 2shpA1 TYR 418 H 0.32 0.80 0.34 -0.55 8.29 9.21 2shpA1 TYR 418 HA 0.23 0.12 0.97 -0.75 4.56 5.12 2shpA1 TYR 418 HB2 0.02 0.11 0.30 -0.04 3.06 3.45 2shpA1 TYR 418 HB3 0.26 -0.08 0.04 -0.04 2.98 3.16 2shpA1 TYR 418 HD2 -0.08 0.06 -0.05 -0.04 7.15 7.04 2shpA1 TYR 418 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 2shpA1 HIS 419 H 0.24 0.78 0.27 -0.55 8.41 9.16 2shpA1 HIS 419 HA 0.02 0.14 0.90 -0.75 4.63 4.94 2shpA1 HIS 419 HB2 -0.29 -0.01 -0.02 -0.04 3.26 2.91 2shpA1 HIS 419 HB3 -0.12 -0.02 0.24 -0.04 3.20 3.26 2shpA1 HIS 419 HD2 -0.01 0.23 -0.28 -0.04 6.97 6.87 2shpA1 HIS 419 HE1 0.13 -0.12 -0.03 -0.04 7.75 7.68 2shpA1 PHE 420 H 0.27 0.55 0.29 -0.55 8.34 8.90 2shpA1 PHE 420 HA -0.18 0.01 0.64 -0.75 4.62 4.33 2shpA1 PHE 420 HB2 -0.72 0.01 0.07 -0.04 3.15 2.47 2shpA1 PHE 420 HB3 -0.11 -0.00 0.17 -0.04 3.06 3.08 2shpA1 PHE 420 HD2 -0.91 -0.01 -0.18 -0.04 7.28 6.14 2shpA1 PHE 420 HE2 -0.15 0.02 -0.21 -0.04 7.38 6.99 2shpA1 PHE 420 HZ -0.15 -0.05 -0.12 -0.04 7.32 6.96 2shpA1 ARG 421 H -0.59 0.67 0.44 -0.55 8.46 8.43 2shpA1 ARG 421 HA -0.13 0.17 0.44 -0.75 4.34 4.06 2shpA1 ARG 421 HB2 -0.34 0.07 -0.10 -0.04 1.90 1.49 2shpA1 ARG 421 HB3 -0.23 -0.03 -0.06 -0.04 1.80 1.44 2shpA1 ARG 421 HG2 -0.62 -0.02 -0.14 -0.04 1.67 0.85 2shpA1 ARG 421 HG3 -0.49 0.13 -0.08 -0.04 1.67 1.19 2shpA1 ARG 421 HD2 -0.21 -0.01 -0.08 -0.04 3.22 2.89 2shpA1 ARG 421 HD3 -0.26 -0.04 -0.06 -0.04 3.22 2.81 2shpA1 THR 422 H -0.74 0.16 0.08 -0.55 8.28 7.23 2shpA1 THR 422 HA -0.09 0.26 0.69 -0.75 4.39 4.49 2shpA1 THR 422 HB -0.13 -0.03 0.15 -0.04 4.32 4.27 2shpA1 THR 422 HG23 -0.38 0.01 -0.01 -0.04 1.22 0.80 2shpA1 TRP 423 H 0.38 0.10 -0.40 -0.55 7.97 7.50 2shpA1 TRP 423 HE1 -0.02 0.33 0.15 -0.04 10.20 10.62 2shpA1 TRP 423 HA 0.17 0.02 0.53 -0.75 4.62 4.58 2shpA1 TRP 423 HB2 0.20 -0.04 0.01 -0.04 3.23 3.36 2shpA1 TRP 423 HB3 0.08 0.01 0.03 -0.04 3.23 3.30 2shpA1 TRP 423 HD1 0.01 0.38 -0.12 -0.04 7.22 7.45 2shpA1 TRP 423 HE3 -0.16 0.01 0.01 -0.04 7.59 7.41 2shpA1 TRP 423 HZ2 -0.04 -0.06 0.01 -0.04 7.44 7.31 2shpA1 TRP 423 HZ3 -0.11 0.01 0.01 -0.04 7.13 7.00 2shpA1 TRP 423 HH2 -0.03 -0.02 0.06 -0.04 7.19 7.16 2shpA1 PRO 424 HA 0.12 0.05 0.51 -0.51 4.44 4.61 2shpA1 PRO 424 HB2 0.12 0.00 -0.07 -0.04 2.28 2.29 2shpA1 PRO 424 HB3 0.06 -0.01 0.06 -0.04 2.02 2.09 2shpA1 PRO 424 HG2 0.11 0.15 -0.51 -0.04 2.03 1.73 2shpA1 PRO 424 HG3 -0.04 0.08 -0.33 -0.04 2.03 1.70 2shpA1 PRO 424 HD2 -0.47 0.01 0.09 -0.04 3.68 3.26 2shpA1 PRO 424 HD3 -0.08 0.15 0.14 -0.04 3.65 3.81 2shpA1 ASP 425 H 0.06 0.11 0.11 -0.55 8.40 8.14 2shpA1 ASP 425 HA -0.01 0.12 0.43 -0.75 4.63 4.41 2shpA1 ASP 425 HB2 -0.20 -0.02 0.12 -0.04 2.71 2.57 2shpA1 ASP 425 HB3 -0.30 0.00 0.00 -0.04 2.70 2.37 2shpA1 HIS 426 H 0.09 0.05 -0.12 -0.55 8.41 7.88 2shpA1 HIS 426 HA 0.05 0.17 0.95 -0.75 4.63 5.05 2shpA1 HIS 426 HB2 0.03 -0.00 0.02 -0.04 3.26 3.28 2shpA1 HIS 426 HB3 0.03 0.01 0.03 -0.04 3.20 3.22 2shpA1 HIS 426 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 2shpA1 HIS 426 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2shpA1 GLY 427 H 0.13 0.20 0.10 -0.55 8.43 8.32 2shpA1 GLY 427 HA2 0.10 -0.06 0.31 -0.51 4.01 3.85 2shpA1 GLY 427 HA3 0.09 0.04 0.30 -0.51 4.01 3.93 2shpA1 VAL 428 H 0.01 0.16 0.17 -0.55 8.24 8.03 2shpA1 VAL 428 HA -0.14 0.24 0.88 -0.75 4.13 4.36 2shpA1 VAL 428 HB -0.30 0.06 0.09 -0.04 2.12 1.93 2shpA1 VAL 428 HG13 0.22 -0.04 -0.26 -0.04 0.97 0.85 2shpA1 VAL 428 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.78 2shpA1 PRO 429 HA -0.20 0.04 0.59 -0.51 4.44 4.35 2shpA1 PRO 429 HB2 -0.33 0.01 -0.03 -0.04 2.28 1.89 2shpA1 PRO 429 HB3 -0.19 -0.01 0.06 -0.04 2.02 1.84 2shpA1 PRO 429 HG2 -0.93 0.03 0.04 -0.04 2.03 1.14 2shpA1 PRO 429 HG3 -0.60 0.09 0.06 -0.04 2.03 1.53 2shpA1 PRO 429 HD2 -1.22 0.07 0.20 -0.04 3.68 2.69 2shpA1 PRO 429 HD3 -2.05 0.19 0.18 -0.04 3.65 1.93 2shpA1 SER 430 H -0.09 0.14 0.19 -0.55 8.46 8.15 2shpA1 SER 430 HA -0.09 0.26 0.86 -0.75 4.49 4.77 2shpA1 SER 430 HB2 -0.04 0.01 0.18 -0.04 3.95 4.05 2shpA1 SER 430 HB3 -0.05 0.08 0.06 -0.04 3.93 3.97 2shpA1 ASP 431 H -0.08 0.04 -0.11 -0.55 8.40 7.70 2shpA1 ASP 431 HA -0.09 0.34 0.97 -0.75 4.63 5.09 2shpA1 ASP 431 HB2 -0.03 0.11 -0.04 -0.04 2.71 2.71 2shpA1 ASP 431 HB3 -0.02 -0.04 0.15 -0.04 2.70 2.74 2shpA1 PRO 432 HA -0.15 0.05 0.07 -0.51 4.44 3.90 2shpA1 PRO 432 HB2 -0.75 0.07 -0.05 -0.04 2.28 1.51 2shpA1 PRO 432 HB3 -0.15 0.08 -0.03 -0.04 2.02 1.88 2shpA1 PRO 432 HG2 -0.35 0.09 0.02 -0.04 2.03 1.75 2shpA1 PRO 432 HG3 -0.13 0.09 -0.02 -0.04 2.03 1.92 2shpA1 PRO 432 HD2 -0.28 0.06 0.10 -0.04 3.68 3.52 2shpA1 PRO 432 HD3 -0.13 0.31 0.16 -0.04 3.65 3.95 2shpA1 GLY 433 H -0.25 0.10 -0.48 -0.55 8.43 7.26 2shpA1 GLY 433 HA2 0.02 0.15 0.30 -0.51 4.01 3.97 2shpA1 GLY 433 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 2shpA1 GLY 434 H 0.02 0.20 -0.06 -0.55 8.43 8.04 2shpA1 GLY 434 HA2 0.14 0.08 0.30 -0.51 4.01 4.02 2shpA1 GLY 434 HA3 0.13 0.05 0.29 -0.51 4.01 3.97 2shpA1 VAL 435 H 0.04 0.27 -0.22 -0.55 8.24 7.78 2shpA1 VAL 435 HA 0.09 0.03 0.42 -0.75 4.13 3.91 2shpA1 VAL 435 HB -0.06 0.09 0.01 -0.04 2.12 2.12 2shpA1 VAL 435 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.68 2shpA1 VAL 435 HG23 -0.15 0.02 -0.06 -0.04 0.95 0.72 2shpA1 LEU 436 H 0.05 0.55 -0.21 -0.55 8.37 8.22 2shpA1 LEU 436 HA 0.06 0.05 0.46 -0.75 4.35 4.16 2shpA1 LEU 436 HB2 0.15 0.16 0.14 -0.04 1.64 2.05 2shpA1 LEU 436 HB3 0.19 0.01 0.01 -0.04 1.64 1.81 2shpA1 LEU 436 HG 0.04 -0.11 -0.04 -0.04 1.64 1.49 2shpA1 LEU 436 HD13 0.25 0.05 -0.04 -0.04 0.93 1.15 2shpA1 LEU 436 HD23 0.05 0.00 -0.04 -0.04 0.89 0.87 2shpA1 ASP 437 H 0.14 0.59 -0.04 -0.55 8.40 8.54 2shpA1 ASP 437 HA 0.13 0.08 0.46 -0.75 4.63 4.55 2shpA1 ASP 437 HB2 0.18 0.01 0.18 -0.04 2.71 3.05 2shpA1 ASP 437 HB3 0.21 -0.04 -0.06 -0.04 2.70 2.77 2shpA1 PHE 438 H 0.31 0.59 -0.14 -0.55 8.34 8.54 2shpA1 PHE 438 HA -0.11 -0.01 0.41 -0.75 4.62 4.16 2shpA1 PHE 438 HB2 0.21 -0.05 0.07 -0.04 3.15 3.34 2shpA1 PHE 438 HB3 0.11 0.14 0.17 -0.04 3.06 3.44 2shpA1 PHE 438 HD2 -0.49 0.01 -0.09 -0.04 7.28 6.67 2shpA1 PHE 438 HE2 -0.20 -0.02 -0.15 -0.04 7.38 6.97 2shpA1 PHE 438 HZ -0.03 0.10 -0.04 -0.04 7.32 7.31 2shpA1 LEU 439 H 0.18 0.57 -0.17 -0.55 8.37 8.40 2shpA1 LEU 439 HA -0.07 -0.01 0.28 -0.75 4.35 3.80 2shpA1 LEU 439 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 2shpA1 LEU 439 HB3 -0.03 0.07 0.11 -0.04 1.64 1.75 2shpA1 LEU 439 HG -0.20 -0.03 -0.00 -0.04 1.64 1.37 2shpA1 LEU 439 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.37 2shpA1 LEU 439 HD23 -0.24 0.01 -0.19 -0.04 0.89 0.43 2shpA1 GLU 440 H 0.01 0.58 -0.21 -0.55 8.60 8.43 2shpA1 GLU 440 HA -0.05 0.03 0.40 -0.75 4.29 3.93 2shpA1 GLU 440 HB2 0.10 0.20 0.15 -0.04 2.09 2.50 2shpA1 GLU 440 HB3 0.12 0.03 0.06 -0.04 1.99 2.16 2shpA1 GLU 440 HG2 0.20 -0.02 -0.02 -0.04 2.34 2.46 2shpA1 GLU 440 HG3 0.40 -0.03 -0.04 -0.04 2.34 2.62 2shpA1 GLU 441 H -0.04 0.54 -0.19 -0.55 8.60 8.37 2shpA1 GLU 441 HA 0.04 0.03 0.52 -0.75 4.29 4.13 2shpA1 GLU 441 HB2 0.03 0.10 0.13 -0.04 2.09 2.31 2shpA1 GLU 441 HB3 -0.29 0.04 0.16 -0.04 1.99 1.86 2shpA1 GLU 441 HG2 0.26 -0.06 -0.03 -0.04 2.34 2.47 2shpA1 GLU 441 HG3 0.11 -0.01 -0.11 -0.04 2.34 2.30 2shpA1 VAL 442 H -0.57 0.62 -0.03 -0.55 8.24 7.72 2shpA1 VAL 442 HA -0.95 -0.01 0.26 -0.75 4.13 2.68 2shpA1 VAL 442 HB -0.42 0.13 0.15 -0.04 2.12 1.93 2shpA1 VAL 442 HG13 -0.22 -0.00 -0.10 -0.04 0.97 0.61 2shpA1 VAL 442 HG23 -1.47 0.01 0.01 -0.04 0.95 -0.54 2shpA1 HIS 443 H -0.16 0.54 -0.23 -0.55 8.41 8.02 2shpA1 HIS 443 HA -0.17 0.01 0.20 -0.75 4.63 3.91 2shpA1 HIS 443 HB2 -0.21 -0.00 0.06 -0.04 3.26 3.07 2shpA1 HIS 443 HB3 -0.33 0.11 0.14 -0.04 3.20 3.07 2shpA1 HIS 443 HD2 -0.90 0.01 -0.16 -0.04 6.97 5.87 2shpA1 HIS 443 HE1 -0.11 0.02 -0.02 -0.04 7.75 7.59 2shpA1 HIS 444 H -0.12 0.41 -0.29 -0.55 8.41 7.87 2shpA1 HIS 444 HA -0.20 0.04 0.50 -0.75 4.63 4.21 2shpA1 HIS 444 HB2 -0.06 0.08 0.21 -0.04 3.26 3.45 2shpA1 HIS 444 HB3 -0.07 -0.07 0.05 -0.04 3.20 3.08 2shpA1 HIS 444 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 2shpA1 HIS 444 HE1 0.07 -0.06 -0.01 -0.04 7.75 7.70 2shpA1 LYS 445 H -0.13 0.59 -0.10 -0.55 8.42 8.22 2shpA1 LYS 445 HA -0.20 0.00 0.44 -0.75 4.32 3.81 2shpA1 LYS 445 HB2 -0.11 -0.04 0.07 -0.04 1.87 1.75 2shpA1 LYS 445 HB3 -0.14 0.10 0.15 -0.04 1.79 1.87 2shpA1 LYS 445 HG2 -0.20 -0.07 -0.01 -0.04 1.46 1.14 2shpA1 LYS 445 HG3 -0.27 0.07 -0.17 -0.04 1.46 1.05 2shpA1 LYS 445 HD2 -1.47 0.01 -0.02 -0.04 1.69 0.16 2shpA1 LYS 445 HD3 -0.52 0.02 0.05 -0.04 1.68 1.18 2shpA1 LYS 445 HE2 -0.44 -0.00 -0.03 -0.04 2.99 2.47 2shpA1 LYS 445 HE3 -1.21 -0.05 -0.05 -0.04 2.99 1.65 2shpA1 GLN 446 H -0.18 0.50 -0.06 -0.55 8.47 8.19 2shpA1 GLN 446 HE21 -0.07 0.34 -0.17 -0.04 6.97 7.04 2shpA1 GLN 446 HE22 -0.10 -0.07 -0.06 -0.04 7.69 7.42 2shpA1 GLN 446 HA -0.07 0.01 0.32 -0.75 4.36 3.87 2shpA1 GLN 446 HB2 -0.10 -0.07 0.10 -0.04 2.15 2.03 2shpA1 GLN 446 HB3 -0.22 0.11 0.16 -0.04 2.02 2.03 2shpA1 GLN 446 HG2 -0.14 -0.05 -0.02 -0.04 2.40 2.14 2shpA1 GLN 446 HG3 -0.14 0.04 -0.28 -0.04 2.39 1.97 2shpA1 GLU 447 H -0.30 0.48 -0.16 -0.55 8.60 8.07 2shpA1 GLU 447 HA -0.14 0.05 0.36 -0.75 4.29 3.81 2shpA1 GLU 447 HB2 -0.49 0.08 0.13 -0.04 2.09 1.78 2shpA1 GLU 447 HB3 -0.16 0.04 0.10 -0.04 1.99 1.92 2shpA1 GLU 447 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2shpA1 GLU 447 HG3 -0.08 -0.02 0.05 -0.04 2.34 2.25 2shpA1 SER 448 H -0.10 0.43 -0.30 -0.55 8.46 7.94 2shpA1 SER 448 HA -0.03 0.02 0.53 -0.75 4.49 4.26 2shpA1 SER 448 HB2 -0.04 -0.14 0.14 -0.04 3.95 3.87 2shpA1 SER 448 HB3 -0.06 0.05 0.12 -0.04 3.93 4.01 2shpA1 ILE 449 H -0.05 0.43 -0.47 -0.55 8.25 7.62 2shpA1 ILE 449 HA 0.02 0.03 0.78 -0.75 4.18 4.26 2shpA1 ILE 449 HB 0.01 0.10 0.19 -0.04 1.89 2.15 2shpA1 ILE 449 HG12 0.09 -0.08 -0.06 -0.04 1.49 1.41 2shpA1 ILE 449 HG13 -0.03 0.16 -0.06 -0.04 1.21 1.24 2shpA1 ILE 449 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 2shpA1 ILE 449 HD13 0.12 -0.04 -0.06 -0.04 0.88 0.87 2shpA1 MET 450 H 0.01 0.15 0.17 -0.55 8.47 8.25 2shpA1 MET 450 HA -0.01 0.05 0.53 -0.75 4.52 4.33 2shpA1 MET 450 HB2 0.00 0.02 -0.03 -0.04 2.15 2.10 2shpA1 MET 450 HB3 0.00 -0.01 0.10 -0.04 2.03 2.09 2shpA1 MET 450 HG2 0.01 -0.03 0.08 -0.04 2.63 2.64 2shpA1 MET 450 HG3 0.01 0.07 0.15 -0.04 2.56 2.75 2shpA1 MET 450 HE3 0.04 0.03 0.15 -0.04 2.10 2.28 2shpA1 ASP 451 H -0.01 0.15 0.24 -0.55 8.40 8.23 2shpA1 ASP 451 HA -0.02 0.03 0.31 -0.75 4.63 4.20 2shpA1 ASP 451 HB2 -0.01 0.20 -0.00 -0.04 2.71 2.86 2shpA1 ASP 451 HB3 -0.02 -0.00 0.17 -0.04 2.70 2.81 2shpA1 ALA 452 H -0.01 0.21 -0.41 -0.55 8.40 7.65 2shpA1 ALA 452 HA 0.00 0.05 0.46 -0.75 4.34 4.10 2shpA1 ALA 452 HB3 -0.00 -0.04 0.12 -0.04 1.41 1.45 2shpA1 GLY 453 H -0.02 0.50 0.28 -0.55 8.43 8.64 2shpA1 GLY 453 HA2 -0.04 0.07 0.60 -0.51 4.01 4.12 2shpA1 GLY 453 HA3 -0.04 0.25 0.22 -0.51 4.01 3.94 2shpA1 PRO 454 HA -0.12 0.11 0.22 -0.51 4.44 4.14 2shpA1 PRO 454 HB2 -0.04 -0.08 -0.29 -0.04 2.28 1.84 2shpA1 PRO 454 HB3 -0.04 -0.03 -0.47 -0.04 2.02 1.44 2shpA1 PRO 454 HG2 -0.04 -0.01 -0.04 -0.04 2.03 1.91 2shpA1 PRO 454 HG3 -0.04 0.03 -0.01 -0.04 2.03 1.98 2shpA1 PRO 454 HD2 -0.04 0.14 0.05 -0.04 3.68 3.79 2shpA1 PRO 454 HD3 -0.04 0.18 0.21 -0.04 3.65 3.96 2shpA1 VAL 455 H -0.19 0.60 0.32 -0.55 8.24 8.42 2shpA1 VAL 455 HA -0.00 0.13 0.90 -0.75 4.13 4.41 2shpA1 VAL 455 HB -0.05 -0.02 0.19 -0.04 2.12 2.20 2shpA1 VAL 455 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.80 2shpA1 VAL 455 HG23 -0.10 0.02 0.07 -0.04 0.95 0.89 2shpA1 VAL 456 H 0.03 0.55 0.28 -0.55 8.24 8.55 2shpA1 VAL 456 HA 0.04 0.14 0.79 -0.75 4.13 4.34 2shpA1 VAL 456 HB 0.03 -0.03 0.18 -0.04 2.12 2.26 2shpA1 VAL 456 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.75 2shpA1 VAL 456 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.72 2shpA1 VAL 457 H 0.10 0.83 0.43 -0.55 8.24 9.05 2shpA1 VAL 457 HA -0.01 0.21 1.05 -0.75 4.13 4.63 2shpA1 VAL 457 HB 0.10 0.00 0.11 -0.04 2.12 2.29 2shpA1 VAL 457 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.80 2shpA1 VAL 457 HG23 0.21 0.04 -0.24 -0.04 0.95 0.92 2shpA1 HIS 458 H -0.16 0.65 0.35 -0.55 8.41 8.70 2shpA1 HIS 458 HA -0.02 0.10 0.46 -0.75 4.63 4.41 2shpA1 HIS 458 HB2 -0.03 0.08 -0.35 -0.04 3.26 2.92 2shpA1 HIS 458 HB3 0.01 0.05 -0.25 -0.04 3.20 2.97 2shpA1 HIS 458 HD2 0.06 0.01 -0.25 -0.04 6.97 6.75 2shpA1 HIS 458 HE1 0.09 -0.03 -0.11 -0.04 7.75 7.66 2shpA1 CYS 459 H 0.06 0.23 0.02 -0.55 8.50 8.26 2shpA1 CYS 459 HA -0.06 0.17 0.44 -0.75 4.58 4.38 2shpA1 CYS 459 HB2 -0.18 -0.04 0.19 -0.04 2.97 2.90 2shpA1 CYS 459 HB3 -0.22 0.12 0.03 -0.04 2.97 2.85 2shpA1 SER 460 H -0.05 0.02 0.13 -0.55 8.46 8.02 2shpA1 SER 460 HA 0.08 0.52 1.02 -0.75 4.49 5.35 2shpA1 SER 460 HB2 0.20 0.14 0.16 -0.04 3.95 4.41 2shpA1 SER 460 HB3 0.05 0.07 0.14 -0.04 3.93 4.14 2shpA1 ALA 461 H 0.09 0.05 0.19 -0.55 8.40 8.19 2shpA1 ALA 461 HA 0.25 0.23 0.56 -0.75 4.34 4.62 2shpA1 ALA 461 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 2shpA1 GLY 462 H 0.01 -0.14 -0.22 -0.55 8.43 7.54 2shpA1 GLY 462 HA2 0.01 -0.13 0.20 -0.51 4.01 3.58 2shpA1 GLY 462 HA3 0.02 0.34 0.14 -0.51 4.01 4.00 2shpA1 ILE 463 H -0.03 -0.15 -0.10 -0.55 8.25 7.43 2shpA1 ILE 463 HA -0.01 0.30 0.82 -0.75 4.18 4.53 2shpA1 ILE 463 HB 0.01 0.18 -0.33 -0.04 1.89 1.71 2shpA1 ILE 463 HG12 -0.01 -0.19 -0.11 -0.04 1.49 1.14 2shpA1 ILE 463 HG13 -0.02 -0.05 -0.10 -0.04 1.21 0.99 2shpA1 ILE 463 HG23 -0.02 0.03 -0.37 -0.04 0.93 0.53 2shpA1 ILE 463 HD13 0.04 0.04 -0.06 -0.04 0.88 0.86 2shpA1 GLY 464 H -0.08 -0.08 0.16 -0.55 8.43 7.89 2shpA1 GLY 464 HA2 -0.04 0.09 0.47 -0.51 4.01 4.02 2shpA1 GLY 464 HA3 -0.12 0.32 0.55 -0.51 4.01 4.25 2shpA1 ARG 465 H -0.27 0.16 0.18 -0.55 8.46 7.97 2shpA1 ARG 465 HA -0.29 0.11 0.51 -0.75 4.34 3.92 2shpA1 ARG 465 HB2 -0.54 -0.15 0.18 -0.04 1.90 1.35 2shpA1 ARG 465 HB3 -0.86 0.12 0.05 -0.04 1.80 1.08 2shpA1 ARG 465 HG2 -3.92 0.10 0.10 -0.04 1.67 -2.10 2shpA1 ARG 465 HG3 -1.08 -0.05 0.09 -0.04 1.67 0.59 2shpA1 ARG 465 HD2 -0.86 0.07 0.02 -0.04 3.22 2.40 2shpA1 ARG 465 HD3 -0.61 -0.19 0.08 -0.04 3.22 2.45 2shpA1 THR 466 H -0.14 -0.06 -0.30 -0.55 8.28 7.23 2shpA1 THR 466 HA 0.01 0.11 0.09 -0.75 4.39 3.84 2shpA1 THR 466 HB -0.02 -0.07 -0.65 -0.04 4.32 3.53 2shpA1 THR 466 HG23 0.02 0.06 -0.28 -0.04 1.22 0.97 2shpA1 GLY 467 H -0.01 0.07 -0.71 -0.55 8.43 7.24 2shpA1 GLY 467 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 2shpA1 GLY 467 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 2shpA1 THR 468 H 0.05 0.47 -0.21 -0.55 8.28 8.04 2shpA1 THR 468 HA 0.03 0.04 0.36 -0.75 4.39 4.06 2shpA1 THR 468 HB 0.27 0.09 0.21 -0.04 4.32 4.84 2shpA1 THR 468 HG23 0.12 0.00 -0.07 -0.04 1.22 1.23 2shpA1 PHE 469 H 0.23 0.59 -0.04 -0.55 8.34 8.57 2shpA1 PHE 469 HA 0.01 -0.01 0.34 -0.75 4.62 4.20 2shpA1 PHE 469 HB2 0.10 -0.03 0.05 -0.04 3.15 3.22 2shpA1 PHE 469 HB3 0.00 0.09 0.06 -0.04 3.06 3.17 2shpA1 PHE 469 HD2 0.02 0.01 -0.15 -0.04 7.28 7.13 2shpA1 PHE 469 HE2 0.07 0.02 -0.11 -0.04 7.38 7.32 2shpA1 PHE 469 HZ -0.14 0.04 -0.07 -0.04 7.32 7.11 2shpA1 ILE 470 H 0.07 0.47 -0.25 -0.55 8.25 7.99 2shpA1 ILE 470 HA -0.39 0.03 0.23 -0.75 4.18 3.28 2shpA1 ILE 470 HB -0.16 0.06 0.10 -0.04 1.89 1.84 2shpA1 ILE 470 HG12 -0.26 -0.00 -0.04 -0.04 1.49 1.14 2shpA1 ILE 470 HG13 0.07 0.04 0.04 -0.04 1.21 1.32 2shpA1 ILE 470 HG23 -0.78 0.01 -0.18 -0.04 0.93 -0.06 2shpA1 ILE 470 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 2shpA1 VAL 471 H -0.14 0.52 -0.26 -0.55 8.24 7.81 2shpA1 VAL 471 HA -0.15 0.06 0.24 -0.75 4.13 3.52 2shpA1 VAL 471 HB -0.08 0.04 0.12 -0.04 2.12 2.17 2shpA1 VAL 471 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.65 2shpA1 VAL 471 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.87 2shpA1 ILE 472 H -0.18 0.55 -0.06 -0.55 8.25 8.01 2shpA1 ILE 472 HA -0.20 -0.03 0.43 -0.75 4.18 3.63 2shpA1 ILE 472 HB -0.31 0.17 0.15 -0.04 1.89 1.85 2shpA1 ILE 472 HG12 -0.15 -0.04 0.08 -0.04 1.49 1.33 2shpA1 ILE 472 HG13 -0.13 0.12 0.09 -0.04 1.21 1.26 2shpA1 ILE 472 HG23 -0.23 -0.02 -0.18 -0.04 0.93 0.46 2shpA1 ILE 472 HD13 -0.11 -0.04 -0.15 -0.04 0.88 0.55 2shpA1 ASP 473 H -0.44 0.69 -0.17 -0.55 8.40 7.93 2shpA1 ASP 473 HA -0.32 -0.05 0.29 -0.75 4.63 3.80 2shpA1 ASP 473 HB2 -0.76 -0.01 0.02 -0.04 2.71 1.92 2shpA1 ASP 473 HB3 -0.25 0.15 0.03 -0.04 2.70 2.59 2shpA1 ILE 474 H -0.21 0.55 -0.26 -0.55 8.25 7.79 2shpA1 ILE 474 HA -0.00 0.08 0.45 -0.75 4.18 3.95 2shpA1 ILE 474 HB -0.11 0.09 0.16 -0.04 1.89 1.98 2shpA1 ILE 474 HG12 0.12 0.02 -0.06 -0.04 1.49 1.53 2shpA1 ILE 474 HG13 -0.20 0.12 -0.04 -0.04 1.21 1.05 2shpA1 ILE 474 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 2shpA1 ILE 474 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.57 2shpA1 LEU 475 H -0.15 0.61 -0.02 -0.55 8.37 8.27 2shpA1 LEU 475 HA -0.09 0.01 0.38 -0.75 4.35 3.90 2shpA1 LEU 475 HB2 -0.16 0.10 0.17 -0.04 1.64 1.70 2shpA1 LEU 475 HB3 -0.13 -0.08 0.00 -0.04 1.64 1.40 2shpA1 LEU 475 HG -0.13 0.21 0.05 -0.04 1.64 1.73 2shpA1 LEU 475 HD13 -0.20 -0.03 -0.10 -0.04 0.93 0.56 2shpA1 LEU 475 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 2shpA1 ILE 476 H -0.22 0.71 -0.06 -0.55 8.25 8.13 2shpA1 ILE 476 HA -0.31 -0.02 0.43 -0.75 4.18 3.52 2shpA1 ILE 476 HB -0.39 0.11 0.05 -0.04 1.89 1.62 2shpA1 ILE 476 HG12 -0.52 -0.04 -0.03 -0.04 1.49 0.86 2shpA1 ILE 476 HG13 -0.28 0.04 0.01 -0.04 1.21 0.94 2shpA1 ILE 476 HG23 -1.06 -0.01 -0.10 -0.04 0.93 -0.28 2shpA1 ILE 476 HD13 -0.33 -0.02 -0.15 -0.04 0.88 0.33 2shpA1 ASP 477 H -0.19 0.51 -0.33 -0.55 8.40 7.85 2shpA1 ASP 477 HA -0.21 -0.01 0.46 -0.75 4.63 4.12 2shpA1 ASP 477 HB2 -0.06 0.19 0.23 -0.04 2.71 3.03 2shpA1 ASP 477 HB3 -0.04 -0.04 -0.04 -0.04 2.70 2.54 2shpA1 ILE 478 H -0.09 0.47 -0.24 -0.55 8.25 7.84 2shpA1 ILE 478 HA -0.03 0.06 0.54 -0.75 4.18 3.99 2shpA1 ILE 478 HB -0.05 0.15 0.22 -0.04 1.89 2.17 2shpA1 ILE 478 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.45 2shpA1 ILE 478 HG13 -0.04 0.19 0.04 -0.04 1.21 1.36 2shpA1 ILE 478 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2shpA1 ILE 478 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 2shpA1 ILE 479 H -0.06 0.52 -0.04 -0.55 8.25 8.13 2shpA1 ILE 479 HA 0.01 0.10 0.30 -0.75 4.18 3.84 2shpA1 ILE 479 HB 0.03 0.08 0.12 -0.04 1.89 2.09 2shpA1 ILE 479 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 2shpA1 ILE 479 HG13 -0.01 0.04 -0.01 -0.04 1.21 1.19 2shpA1 ILE 479 HG23 0.16 -0.01 -0.26 -0.04 0.93 0.78 2shpA1 ILE 479 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 2shpA1 ARG 480 H -0.05 0.67 -0.11 -0.55 8.46 8.43 2shpA1 ARG 480 HA 0.07 -0.04 0.16 -0.75 4.34 3.78 2shpA1 ARG 480 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.86 2shpA1 ARG 480 HB3 -0.06 -0.00 0.09 -0.04 1.80 1.78 2shpA1 ARG 480 HG2 -0.19 0.04 0.22 -0.04 1.67 1.69 2shpA1 ARG 480 HG3 -0.09 0.10 -0.04 -0.04 1.67 1.59 2shpA1 ARG 480 HD2 -0.36 0.01 -0.02 -0.04 3.22 2.82 2shpA1 ARG 480 HD3 -0.30 -0.05 -0.03 -0.04 3.22 2.81 2shpA1 GLU 481 H -0.02 0.28 -0.60 -0.55 8.60 7.71 2shpA1 GLU 481 HA 0.00 0.11 0.67 -0.75 4.29 4.31 2shpA1 GLU 481 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 2shpA1 GLU 481 HB3 -0.01 0.04 0.15 -0.04 1.99 2.14 2shpA1 GLU 481 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 2shpA1 GLU 481 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2shpA1 LYS 482 H -0.00 0.66 0.16 -0.55 8.42 8.68 2shpA1 LYS 482 HA 0.00 0.09 0.67 -0.75 4.32 4.33 2shpA1 LYS 482 HB2 -0.00 0.18 0.16 -0.04 1.87 2.17 2shpA1 LYS 482 HB3 0.00 -0.13 0.19 -0.04 1.79 1.82 2shpA1 LYS 482 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 2shpA1 LYS 482 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.42 2shpA1 LYS 482 HD2 0.00 -0.06 0.06 -0.04 1.69 1.66 2shpA1 LYS 482 HD3 0.00 0.10 -0.06 -0.04 1.68 1.68 2shpA1 LYS 482 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2shpA1 LYS 482 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2shpA1 GLY 483 H 0.01 0.37 -0.32 -0.55 8.43 7.94 2shpA1 GLY 483 HA2 0.01 0.06 0.33 -0.51 4.01 3.89 2shpA1 GLY 483 HA3 0.00 0.03 0.52 -0.51 4.01 4.05 2shpA1 VAL 484 H -0.00 0.17 0.13 -0.55 8.24 7.99 2shpA1 VAL 484 HA 0.02 0.09 0.16 -0.75 4.13 3.65 2shpA1 VAL 484 HB -0.02 0.05 0.13 -0.04 2.12 2.25 2shpA1 VAL 484 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2shpA1 VAL 484 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.95 2shpA1 ASP 485 H 0.00 0.18 -0.57 -0.55 8.40 7.46 2shpA1 ASP 485 HA 0.00 0.03 0.52 -0.75 4.63 4.43 2shpA1 ASP 485 HB2 0.00 0.08 0.02 -0.04 2.71 2.77 2shpA1 ASP 485 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 2shpA1 CYS 486 H 0.00 0.31 -0.29 -0.55 8.50 7.97 2shpA1 CYS 486 HA 0.00 0.08 0.51 -0.75 4.58 4.42 2shpA1 CYS 486 HB2 -0.00 0.05 0.08 -0.04 2.97 3.06 2shpA1 CYS 486 HB3 0.00 0.11 0.04 -0.04 2.97 3.08 2shpA1 ASP 487 H 0.00 0.13 0.18 -0.55 8.40 8.17 2shpA1 ASP 487 HA 0.01 0.26 1.03 -0.75 4.63 5.18 2shpA1 ASP 487 HB2 0.00 -0.02 0.09 -0.04 2.71 2.74 2shpA1 ASP 487 HB3 0.01 0.01 -0.01 -0.04 2.70 2.66 2shpA1 ILE 488 H 0.00 0.64 0.28 -0.55 8.25 8.62 2shpA1 ILE 488 HA -0.02 0.20 0.51 -0.75 4.18 4.13 2shpA1 ILE 488 HB -0.06 -0.05 -0.02 -0.04 1.89 1.73 2shpA1 ILE 488 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.35 2shpA1 ILE 488 HG13 -0.01 -0.07 -0.12 -0.04 1.21 0.97 2shpA1 ILE 488 HG23 -0.03 0.03 -0.18 -0.04 0.93 0.71 2shpA1 ILE 488 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 2shpA1 ASP 489 H -0.02 0.28 -0.02 -0.55 8.40 8.08 2shpA1 ASP 489 HA 0.02 0.19 0.74 -0.75 4.63 4.82 2shpA1 ASP 489 HB2 0.01 0.08 -0.19 -0.04 2.71 2.57 2shpA1 ASP 489 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 2shpA1 VAL 490 H -0.02 0.26 -0.02 -0.55 8.24 7.91 2shpA1 VAL 490 HA -0.12 0.10 0.34 -0.75 4.13 3.69 2shpA1 VAL 490 HB -0.21 0.06 0.11 -0.04 2.12 2.03 2shpA1 VAL 490 HG13 -0.40 0.01 -0.14 -0.04 0.97 0.39 2shpA1 VAL 490 HG23 -0.69 0.01 -0.07 -0.04 0.95 0.16 2shpA1 PRO 491 HA 0.22 0.08 0.36 -0.51 4.44 4.60 2shpA1 PRO 491 HB2 0.08 0.03 -0.03 -0.04 2.28 2.33 2shpA1 PRO 491 HB3 0.12 0.11 0.05 -0.04 2.02 2.25 2shpA1 PRO 491 HG2 0.17 0.08 0.02 -0.04 2.03 2.26 2shpA1 PRO 491 HG3 0.42 0.07 0.01 -0.04 2.03 2.49 2shpA1 PRO 491 HD2 0.11 0.03 -0.03 -0.04 3.68 3.75 2shpA1 PRO 491 HD3 0.20 0.11 0.13 -0.04 3.65 4.05 2shpA1 LYS 492 H 0.05 0.06 -0.37 -0.55 8.42 7.61 2shpA1 LYS 492 HA 0.03 0.09 0.32 -0.75 4.32 4.00 2shpA1 LYS 492 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 2shpA1 LYS 492 HB3 0.02 0.06 -0.01 -0.04 1.79 1.82 2shpA1 LYS 492 HG2 0.02 0.06 -0.17 -0.04 1.46 1.33 2shpA1 LYS 492 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2shpA1 LYS 492 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 2shpA1 LYS 492 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.54 2shpA1 LYS 492 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.88 2shpA1 LYS 492 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 2shpA1 THR 493 H 0.01 0.45 -0.17 -0.55 8.28 8.02 2shpA1 THR 493 HA 0.01 0.10 0.46 -0.75 4.39 4.20 2shpA1 THR 493 HB -0.04 0.04 0.14 -0.04 4.32 4.43 2shpA1 THR 493 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.06 2shpA1 ILE 494 H 0.04 0.50 -0.13 -0.55 8.25 8.11 2shpA1 ILE 494 HA 0.04 0.02 0.40 -0.75 4.18 3.88 2shpA1 ILE 494 HB 0.13 0.06 0.17 -0.04 1.89 2.20 2shpA1 ILE 494 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 2shpA1 ILE 494 HG13 0.06 0.29 0.04 -0.04 1.21 1.56 2shpA1 ILE 494 HG23 0.12 -0.01 -0.07 -0.04 0.93 0.93 2shpA1 ILE 494 HD13 0.29 -0.03 -0.09 -0.04 0.88 1.01 2shpA1 GLN 495 H 0.05 0.62 -0.01 -0.55 8.47 8.59 2shpA1 GLN 495 HE21 -0.02 0.19 -0.11 -0.04 6.97 6.99 2shpA1 GLN 495 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 2shpA1 GLN 495 HA 0.05 -0.01 0.26 -0.75 4.36 3.90 2shpA1 GLN 495 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 2shpA1 GLN 495 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 2shpA1 GLN 495 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.29 2shpA1 GLN 495 HG3 0.04 0.03 -0.24 -0.04 2.39 2.18 2shpA1 MET 496 H 0.04 0.52 -0.27 -0.55 8.47 8.21 2shpA1 MET 496 HA 0.07 0.02 0.46 -0.75 4.52 4.32 2shpA1 MET 496 HB2 0.04 0.00 0.12 -0.04 2.15 2.27 2shpA1 MET 496 HB3 0.03 0.12 0.16 -0.04 2.03 2.30 2shpA1 MET 496 HG2 0.05 -0.04 0.07 -0.04 2.63 2.66 2shpA1 MET 496 HG3 0.03 -0.01 0.02 -0.04 2.56 2.56 2shpA1 MET 496 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 2shpA1 VAL 497 H 0.05 0.46 -0.19 -0.55 8.24 8.01 2shpA1 VAL 497 HA 0.06 0.09 0.51 -0.75 4.13 4.04 2shpA1 VAL 497 HB 0.02 0.11 0.21 -0.04 2.12 2.42 2shpA1 VAL 497 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.82 2shpA1 VAL 497 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2shpA1 ARG 498 H 0.08 0.72 0.02 -0.55 8.46 8.73 2shpA1 ARG 498 HA 0.12 0.15 0.42 -0.75 4.34 4.27 2shpA1 ARG 498 HB2 0.10 0.09 0.02 -0.04 1.90 2.07 2shpA1 ARG 498 HB3 0.11 -0.21 0.15 -0.04 1.80 1.81 2shpA1 ARG 498 HG2 0.07 -0.03 0.08 -0.04 1.67 1.75 2shpA1 ARG 498 HG3 0.07 0.01 -0.29 -0.04 1.67 1.41 2shpA1 ARG 498 HD2 0.08 -0.28 0.02 -0.04 3.22 3.00 2shpA1 ARG 498 HD3 0.08 0.69 -0.00 -0.04 3.22 3.95 2shpA1 SER 499 H 0.17 0.37 -0.55 -0.55 8.46 7.90 2shpA1 SER 499 HA 0.40 0.06 0.75 -0.75 4.49 4.94 2shpA1 SER 499 HB2 0.32 -0.09 0.13 -0.04 3.95 4.28 2shpA1 SER 499 HB3 0.18 0.06 0.08 -0.04 3.93 4.22 2shpA1 GLN 500 H 0.24 0.43 -0.27 -0.55 8.47 8.32 2shpA1 GLN 500 HE21 0.06 0.39 -0.01 -0.04 6.97 7.37 2shpA1 GLN 500 HE22 0.07 0.16 -0.03 -0.04 7.69 7.86 2shpA1 GLN 500 HA 0.22 0.11 0.89 -0.75 4.36 4.83 2shpA1 GLN 500 HB2 0.10 0.08 0.19 -0.04 2.15 2.47 2shpA1 GLN 500 HB3 0.07 0.09 0.21 -0.04 2.02 2.35 2shpA1 GLN 500 HG2 0.10 -0.02 -0.02 -0.04 2.40 2.43 2shpA1 GLN 500 HG3 0.12 0.14 -0.06 -0.04 2.39 2.56 2shpA1 ARG 501 H 0.16 0.35 0.11 -0.55 8.46 8.53 2shpA1 ARG 501 HA -0.46 -0.04 0.39 -0.75 4.34 3.47 2shpA1 ARG 501 HB2 -0.06 0.14 -0.15 -0.04 1.90 1.80 2shpA1 ARG 501 HB3 -0.03 -0.04 -0.07 -0.04 1.80 1.61 2shpA1 ARG 501 HG2 -0.11 0.06 -0.24 -0.04 1.67 1.34 2shpA1 ARG 501 HG3 -0.19 -0.09 0.01 -0.04 1.67 1.35 2shpA1 ARG 501 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 2shpA1 ARG 501 HD3 -0.04 0.07 -0.12 -0.04 3.22 3.10 2shpA1 SER 502 H -0.58 0.12 0.08 -0.55 8.46 7.53 2shpA1 SER 502 HA 0.01 0.14 0.28 -0.75 4.49 4.17 2shpA1 SER 502 HB2 -0.11 -0.03 0.07 -0.04 3.95 3.83 2shpA1 SER 502 HB3 0.01 -0.11 -0.02 -0.04 3.93 3.77 2shpA1 GLY 503 H 0.08 0.19 0.19 -0.55 8.43 8.34 2shpA1 GLY 503 HA2 0.10 0.02 0.27 -0.51 4.01 3.89 2shpA1 GLY 503 HA3 0.10 0.12 0.21 -0.51 4.01 3.93 2shpA1 MET 504 H 0.05 0.23 -0.27 -0.55 8.47 7.93 2shpA1 MET 504 HA 0.02 0.07 0.50 -0.75 4.52 4.36 2shpA1 MET 504 HB2 0.05 -0.00 -0.01 -0.04 2.15 2.15 2shpA1 MET 504 HB3 0.02 -0.06 -0.04 -0.04 2.03 1.91 2shpA1 MET 504 HG2 0.01 0.17 -0.21 -0.04 2.63 2.55 2shpA1 MET 504 HG3 0.02 0.07 -0.14 -0.04 2.56 2.47 2shpA1 MET 504 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.95 2shpA1 VAL 505 H 0.03 0.34 0.30 -0.55 8.24 8.36 2shpA1 VAL 505 HA 0.07 -0.12 0.42 -0.75 4.13 3.74 2shpA1 VAL 505 HB 0.16 0.23 0.31 -0.04 2.12 2.78 2shpA1 VAL 505 HG13 0.19 -0.04 -0.22 -0.04 0.97 0.86 2shpA1 VAL 505 HG23 0.07 -0.02 -0.36 -0.04 0.95 0.59 2shpA1 GLN 506 H 0.05 -0.03 0.12 -0.55 8.47 8.06 2shpA1 GLN 506 HE21 0.20 0.42 0.13 -0.04 6.97 7.67 2shpA1 GLN 506 HE22 0.07 0.56 -0.04 -0.04 7.69 8.23 2shpA1 GLN 506 HA 0.10 0.35 0.40 -0.75 4.36 4.45 2shpA1 GLN 506 HB2 -0.06 -0.02 0.03 -0.04 2.15 2.06 2shpA1 GLN 506 HB3 -0.14 -0.13 -0.27 -0.04 2.02 1.44 2shpA1 GLN 506 HG2 -0.01 0.13 -0.34 -0.04 2.40 2.14 2shpA1 GLN 506 HG3 -0.10 -0.10 -0.36 -0.04 2.39 1.78 2shpA1 THR 507 H 0.02 -0.01 0.07 -0.55 8.28 7.80 2shpA1 THR 507 HA 0.03 0.39 1.02 -0.75 4.39 5.07 2shpA1 THR 507 HB -0.05 -0.08 0.12 -0.04 4.32 4.27 2shpA1 THR 507 HG23 -0.06 0.05 -0.31 -0.04 1.22 0.86 2shpA1 GLU 508 H -0.24 0.23 0.15 -0.55 8.60 8.20 2shpA1 GLU 508 HA -1.07 0.18 0.51 -0.75 4.29 3.15 2shpA1 GLU 508 HB2 -0.21 0.06 0.15 -0.04 2.09 2.04 2shpA1 GLU 508 HB3 -0.07 0.01 0.10 -0.04 1.99 1.99 2shpA1 GLU 508 HG2 -0.23 0.01 0.02 -0.04 2.34 2.10 2shpA1 GLU 508 HG3 0.15 0.07 0.02 -0.04 2.34 2.54 2shpA1 ALA 509 H -0.10 0.11 -0.03 -0.55 8.40 7.84 2shpA1 ALA 509 HA -0.08 0.13 0.34 -0.75 4.34 3.98 2shpA1 ALA 509 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2shpA1 GLN 510 H -0.03 0.00 -0.38 -0.55 8.47 7.51 2shpA1 GLN 510 HE21 -0.06 0.29 0.12 -0.04 6.97 7.27 2shpA1 GLN 510 HE22 0.07 0.10 -0.02 -0.04 7.69 7.80 2shpA1 GLN 510 HA 0.03 0.11 0.48 -0.75 4.36 4.23 2shpA1 GLN 510 HB2 0.04 0.02 0.04 -0.04 2.15 2.20 2shpA1 GLN 510 HB3 0.08 0.07 -0.03 -0.04 2.02 2.11 2shpA1 GLN 510 HG2 0.24 0.09 -0.03 -0.04 2.40 2.66 2shpA1 GLN 510 HG3 0.10 -0.05 -0.06 -0.04 2.39 2.34 2shpA1 TYR 511 H -0.02 0.32 -0.29 -0.55 8.29 7.75 2shpA1 TYR 511 HA -0.00 0.07 0.41 -0.75 4.56 4.28 2shpA1 TYR 511 HB2 -0.24 0.11 0.09 -0.04 3.06 2.97 2shpA1 TYR 511 HB3 -0.28 0.06 0.21 -0.04 2.98 2.93 2shpA1 TYR 511 HD2 0.17 0.01 -0.09 -0.04 7.15 7.20 2shpA1 TYR 511 HE2 0.29 0.02 -0.10 -0.04 6.85 7.01 2shpA1 ARG 512 H -0.06 0.66 0.00 -0.55 8.46 8.51 2shpA1 ARG 512 HA -0.55 0.04 0.46 -0.75 4.34 3.53 2shpA1 ARG 512 HB2 -0.58 -0.01 0.08 -0.04 1.90 1.35 2shpA1 ARG 512 HB3 -0.27 0.08 0.10 -0.04 1.80 1.67 2shpA1 ARG 512 HG2 -0.36 -0.02 -0.20 -0.04 1.67 1.05 2shpA1 ARG 512 HG3 -1.36 -0.00 0.03 -0.04 1.67 0.30 2shpA1 ARG 512 HD2 -0.20 -0.01 -0.02 -0.04 3.22 2.95 2shpA1 ARG 512 HD3 -0.19 0.02 -0.02 -0.04 3.22 2.99 2shpA1 SER 513 H -0.12 0.40 -0.39 -0.55 8.46 7.79 2shpA1 SER 513 HA -0.11 -0.01 0.28 -0.75 4.49 3.90 2shpA1 SER 513 HB2 -0.12 -0.02 0.07 -0.04 3.95 3.84 2shpA1 SER 513 HB3 -0.07 0.19 0.20 -0.04 3.93 4.20 2shpA1 ILE 514 H -0.12 0.48 -0.32 -0.55 8.25 7.74 2shpA1 ILE 514 HA -0.13 0.01 0.42 -0.75 4.18 3.72 2shpA1 ILE 514 HB -0.29 0.20 0.14 -0.04 1.89 1.90 2shpA1 ILE 514 HG12 -0.10 -0.02 0.04 -0.04 1.49 1.37 2shpA1 ILE 514 HG13 -0.07 0.23 0.10 -0.04 1.21 1.42 2shpA1 ILE 514 HG23 -0.25 -0.02 -0.13 -0.04 0.93 0.49 2shpA1 ILE 514 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.72 2shpA1 TYR 515 H -0.06 0.37 -0.18 -0.55 8.29 7.87 2shpA1 TYR 515 HA -0.03 0.03 0.43 -0.75 4.56 4.24 2shpA1 TYR 515 HB2 -0.03 0.17 0.23 -0.04 3.06 3.39 2shpA1 TYR 515 HB3 0.16 -0.02 0.00 -0.04 2.98 3.09 2shpA1 TYR 515 HD2 -0.04 0.03 -0.02 -0.04 7.15 7.08 2shpA1 TYR 515 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.72 2shpA1 MET 516 H 0.04 0.63 -0.03 -0.55 8.47 8.57 2shpA1 MET 516 HA 0.08 -0.00 0.30 -0.75 4.52 4.14 2shpA1 MET 516 HB2 -0.04 0.10 0.08 -0.04 2.15 2.24 2shpA1 MET 516 HB3 -0.01 -0.04 -0.01 -0.04 2.03 1.93 2shpA1 MET 516 HG2 -0.07 0.22 -0.06 -0.04 2.63 2.67 2shpA1 MET 516 HG3 -0.06 -0.02 -0.07 -0.04 2.56 2.37 2shpA1 MET 516 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 2shpA1 ALA 517 H -0.03 0.64 -0.25 -0.55 8.40 8.21 2shpA1 ALA 517 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 2shpA1 ALA 517 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 2shpA1 VAL 518 H -0.03 0.53 -0.12 -0.55 8.24 8.07 2shpA1 VAL 518 HA 0.03 0.04 0.37 -0.75 4.13 3.81 2shpA1 VAL 518 HB -0.04 0.09 0.14 -0.04 2.12 2.26 2shpA1 VAL 518 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2shpA1 VAL 518 HG23 -0.14 0.03 0.02 -0.04 0.95 0.83 2shpA1 GLN 519 H 0.08 0.63 -0.23 -0.55 8.47 8.41 2shpA1 GLN 519 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 2shpA1 GLN 519 HE22 0.08 0.03 -0.03 -0.04 7.69 7.74 2shpA1 GLN 519 HA 0.07 -0.00 0.27 -0.75 4.36 3.94 2shpA1 GLN 519 HB2 0.12 0.02 -0.03 -0.04 2.15 2.23 2shpA1 GLN 519 HB3 0.10 0.09 0.14 -0.04 2.02 2.32 2shpA1 GLN 519 HG2 0.06 0.02 -0.21 -0.04 2.40 2.23 2shpA1 GLN 519 HG3 0.06 -0.08 -0.05 -0.04 2.39 2.27 2shpA1 HIS 520 H 0.15 0.64 -0.09 -0.55 8.41 8.56 2shpA1 HIS 520 HA 0.02 -0.01 0.21 -0.75 4.63 4.09 2shpA1 HIS 520 HB2 0.02 0.05 0.11 -0.04 3.26 3.41 2shpA1 HIS 520 HB3 0.04 0.08 0.09 -0.04 3.20 3.37 2shpA1 HIS 520 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 2shpA1 HIS 520 HE1 0.02 -0.01 -0.12 -0.04 7.75 7.60 2shpA1 TYR 521 H 0.22 0.58 -0.20 -0.55 8.29 8.33 2shpA1 TYR 521 HA -0.02 -0.00 0.29 -0.75 4.56 4.07 2shpA1 TYR 521 HB2 -0.01 -0.00 0.07 -0.04 3.06 3.08 2shpA1 TYR 521 HB3 -0.03 0.08 0.08 -0.04 2.98 3.07 2shpA1 TYR 521 HD2 -0.03 -0.02 -0.10 -0.04 7.15 6.96 2shpA1 TYR 521 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 2shpA1 ILE 522 H 0.09 0.62 -0.23 -0.55 8.25 8.18 2shpA1 ILE 522 HA -0.10 -0.00 0.39 -0.75 4.18 3.72 2shpA1 ILE 522 HB 0.02 0.12 0.21 -0.04 1.89 2.20 2shpA1 ILE 522 HG12 0.10 0.17 0.03 -0.04 1.49 1.75 2shpA1 ILE 522 HG13 0.04 -0.02 -0.07 -0.04 1.21 1.13 2shpA1 ILE 522 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2shpA1 ILE 522 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 2shpA1 GLU 523 H -0.08 0.67 -0.10 -0.55 8.60 8.55 2shpA1 GLU 523 HA -0.08 0.08 0.34 -0.75 4.29 3.87 2shpA1 GLU 523 HB2 -0.06 -0.07 0.11 -0.04 2.09 2.03 2shpA1 GLU 523 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 2shpA1 GLU 523 HG2 -0.22 0.19 -0.07 -0.04 2.34 2.20 2shpA1 GLU 523 HG3 -0.15 -0.05 -0.16 -0.04 2.34 1.94 2shpA1 THR 524 H -0.24 0.42 -0.66 -0.55 8.28 7.25 2shpA1 THR 524 HA -0.16 0.10 0.79 -0.75 4.39 4.37 2shpA1 THR 524 HB -0.14 -0.10 0.16 -0.04 4.32 4.20 2shpA1 THR 524 HG23 -0.50 0.04 -0.09 -0.04 1.22 0.64 2shpA1 LEU 525 H -0.17 0.48 -0.25 -0.55 8.37 7.89 2shpA1 LEU 525 HA -0.14 0.09 0.14 -0.75 4.35 3.68 2shpA1 LEU 525 HB2 -0.30 0.22 0.08 -0.04 1.64 1.59 2shpA1 LEU 525 HB3 -0.15 -0.09 0.13 -0.04 1.64 1.49 2shpA1 LEU 525 HG -0.14 -0.07 0.07 -0.04 1.64 1.46 2shpA1 LEU 525 HD13 -0.32 0.04 0.10 -0.04 0.93 0.71 2shpA1 LEU 525 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54