REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ww7_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPEAPRDXQA YVRKXXEWVL LSTFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 4.122 4.170 -0.080 0.000 0.288 3 I C 0.000 176.178 176.117 0.102 0.000 1.063 3 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 3 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 4 P HA 0.235 4.730 4.420 0.125 0.000 0.282 4 P C -0.856 176.644 177.300 0.334 0.000 1.287 4 P CA -1.043 62.171 63.100 0.189 0.000 0.792 4 P CB 1.106 32.895 31.700 0.147 0.000 1.163 5 E N -0.917 119.374 120.200 0.151 0.000 2.404 5 E HA -0.145 4.206 4.350 0.001 0.000 0.261 5 E C -0.263 176.252 176.600 -0.141 0.000 1.074 5 E CA 0.188 56.593 56.400 0.008 0.000 0.917 5 E CB 0.328 29.994 29.700 -0.055 0.000 0.965 5 E HN 0.153 8.572 8.360 0.098 0.000 0.433 6 A N 3.976 126.417 122.820 -0.633 0.000 2.346 6 A HA 0.147 3.763 4.320 -1.174 0.000 0.252 6 A C -2.233 175.015 177.584 -0.559 0.000 1.089 6 A CA -1.528 49.897 52.037 -1.020 0.000 0.797 6 A CB -0.492 17.703 19.000 -1.341 0.000 1.047 6 A HN -0.170 7.578 8.150 -0.669 0.000 0.494 7 P HA -0.095 4.198 4.420 -0.211 0.000 0.262 7 P C -1.015 176.166 177.300 -0.199 0.000 1.182 7 P CA 0.289 63.194 63.100 -0.325 0.000 0.761 7 P CB 0.568 32.098 31.700 -0.284 0.000 0.795 8 R N 3.043 123.479 120.500 -0.105 0.000 4.138 8 R HA -0.042 4.254 4.340 -0.075 0.000 0.206 8 R C -0.644 175.646 176.300 -0.017 0.000 1.667 8 R CA 0.057 56.118 56.100 -0.064 0.000 1.481 8 R CB -1.000 29.265 30.300 -0.058 0.000 1.388 8 R HN 0.383 8.599 8.270 -0.090 0.000 0.776 12 A N 1.068 123.820 122.820 -0.114 0.000 2.363 12 A HA 0.288 4.608 4.320 0.001 0.000 0.270 12 A C -1.667 175.784 177.584 -0.222 0.000 1.121 12 A CA -0.045 51.947 52.037 -0.075 0.000 0.800 12 A CB 0.823 19.798 19.000 -0.041 0.000 1.052 12 A HN 0.254 8.332 8.150 -0.121 0.000 0.493 13 Y N 0.488 120.775 120.300 -0.021 0.000 2.499 13 Y HA 0.488 5.283 4.550 0.164 -0.146 0.347 13 Y C -0.229 175.806 175.900 0.225 0.000 0.987 13 Y CA -1.464 56.691 58.100 0.091 0.000 1.044 13 Y CB 3.761 42.203 38.460 -0.029 0.000 1.245 13 Y HN -0.034 8.331 8.280 0.142 0.000 0.461 14 V N -2.347 117.874 119.914 0.511 0.000 3.113 14 V HA 0.623 5.020 4.120 0.463 0.000 0.316 14 V C -2.031 174.328 176.094 0.442 0.000 1.125 14 V CA -3.232 59.321 62.300 0.421 0.000 1.026 14 V CB 3.914 35.807 31.823 0.117 0.000 1.080 14 V HN 0.774 9.270 8.190 0.510 0.000 0.444 15 R N 1.885 122.459 120.500 0.123 0.000 2.254 15 R HA 0.713 5.057 4.340 -0.262 -0.161 0.318 15 R C -0.621 175.620 176.300 -0.097 0.000 1.031 15 R CA -0.815 55.199 56.100 -0.145 0.000 0.905 15 R CB 0.783 30.889 30.300 -0.324 0.000 1.050 15 R HN 0.298 8.621 8.270 0.089 0.000 0.456 20 W N 0.808 122.143 121.300 0.058 0.000 2.338 20 W HA 0.368 5.284 4.660 0.152 -0.165 0.307 20 W C -0.119 176.579 176.519 0.299 0.000 1.167 20 W CA -0.556 56.863 57.345 0.123 0.000 1.208 20 W CB 1.135 30.549 29.460 -0.076 0.000 1.228 20 W HN 0.299 8.588 8.180 0.182 0.000 0.499 21 V N 2.922 123.263 119.914 0.711 0.000 2.789 21 V HA 0.241 4.666 4.120 0.508 0.000 0.311 21 V C -1.215 175.148 176.094 0.449 0.000 1.073 21 V CA -1.871 60.765 62.300 0.561 0.000 0.921 21 V CB 3.500 35.603 31.823 0.466 0.000 1.009 21 V HN 0.641 9.260 8.190 0.714 0.000 0.426 22 L N 3.861 125.112 121.223 0.046 0.000 2.540 22 L HA -0.111 3.898 4.340 -0.785 -0.139 0.276 22 L C 1.856 178.736 176.870 0.016 0.000 1.212 22 L CA 1.021 55.668 54.840 -0.322 0.000 0.893 22 L CB -0.194 41.664 42.059 -0.334 0.000 1.138 22 L HN 0.291 8.560 8.230 0.065 0.000 0.491 23 L N 5.641 126.871 121.223 0.012 0.000 2.043 23 L HA -0.342 4.205 4.340 0.346 0.000 0.212 23 L C 1.144 178.094 176.870 0.132 0.000 1.075 23 L CA 3.281 58.222 54.840 0.169 0.000 0.752 23 L CB -0.066 42.029 42.059 0.059 0.000 0.891 23 L HN 0.338 8.492 8.230 -0.126 0.000 0.432 24 S N -3.763 111.926 115.700 -0.018 0.000 2.419 24 S HA -0.322 4.141 4.470 -0.011 0.000 0.235 24 S C 1.909 176.453 174.600 -0.093 0.000 1.019 24 S CA 2.808 60.981 58.200 -0.044 0.000 0.982 24 S CB -0.562 62.594 63.200 -0.075 0.000 0.789 24 S HN 0.404 8.661 8.310 -0.074 0.008 0.490 25 T N 1.711 116.135 114.554 -0.216 0.000 3.113 25 T HA -0.133 4.043 4.350 -0.289 0.000 0.263 25 T C 0.632 174.982 174.700 -0.582 0.000 1.143 25 T CA 2.096 63.940 62.100 -0.427 0.000 1.090 25 T CB -0.155 68.375 68.868 -0.563 0.000 0.922 25 T HN -0.368 7.716 8.240 -0.211 0.029 0.521 26 F N -1.295 118.651 119.950 -0.007 0.000 2.724 26 F HA 0.181 4.710 4.527 0.004 0.000 0.306 26 F C -0.287 175.512 175.800 -0.002 0.000 1.100 26 F CA 0.284 58.285 58.000 0.001 0.000 1.255 26 F CB 1.427 40.432 39.000 0.009 0.000 1.072 26 F HN -0.540 7.744 8.300 0.047 0.044 0.589 27 L N 0.000 121.293 121.223 0.117 0.000 0.000 27 L HA 0.000 4.392 4.340 0.087 0.000 0.000 27 L CA 0.000 54.886 54.840 0.076 0.000 0.000 27 L CB 0.000 42.093 42.059 0.057 0.000 0.000 27 L HN 0.000 8.272 8.230 0.071 0.000 0.000