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 1izl_1_W DATA FIRST_RESID 5 DATA SEQUENCE AYAIFDPLVD VLPVIPVLFL ALAFVWQ 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 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A C 0.000 177.584 177.584 -0.000 0.000 1.274 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 Y N -0.529 119.771 120.300 -0.000 0.000 3.389 6 Y HA 0.064 4.614 4.550 -0.000 0.000 0.213 6 Y C 1.473 177.373 175.900 -0.000 0.000 1.272 6 Y CA 1.289 59.389 58.100 -0.000 0.000 1.444 6 Y CB -2.527 35.933 38.460 -0.000 0.000 1.445 6 Y HN 2.157 10.437 8.280 -0.000 0.000 0.583 7 A N 0.034 122.854 122.820 -0.000 0.000 2.275 7 A HA 0.552 4.872 4.320 -0.000 0.000 0.212 7 A C 1.909 179.493 177.584 -0.000 0.000 1.201 7 A CA 0.977 53.014 52.037 -0.000 0.000 0.843 7 A CB -0.543 18.457 19.000 -0.000 0.000 0.873 7 A HN 2.310 10.460 8.150 -0.000 0.000 0.492 8 I N -2.154 118.416 120.570 -0.000 0.000 3.838 8 I HA 0.523 4.693 4.170 -0.000 0.000 0.320 8 I C 1.647 177.764 176.117 -0.000 0.000 1.429 8 I CA 0.559 61.859 61.300 -0.000 0.000 1.223 8 I CB -2.173 35.827 38.000 -0.000 0.000 1.147 8 I HN 0.502 8.712 8.210 -0.000 0.000 0.410 9 F N 0.075 120.025 119.950 -0.000 0.000 2.367 9 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 9 F C 2.066 177.866 175.800 -0.000 0.000 1.094 9 F CA 1.764 59.764 58.000 -0.000 0.000 1.409 9 F CB -1.227 37.773 39.000 -0.000 0.000 1.064 9 F HN 0.581 8.881 8.300 -0.000 0.000 0.528 10 D N 0.234 120.634 120.400 -0.000 0.000 2.277 10 D HA 0.251 4.891 4.640 -0.000 0.000 0.208 10 D C 0.394 176.694 176.300 -0.000 0.000 0.962 10 D CA 1.071 55.071 54.000 -0.000 0.000 0.865 10 D CB -2.098 38.702 40.800 -0.000 0.000 0.939 10 D HN 0.485 8.855 8.370 -0.000 0.000 0.510 11 P HA 0.607 5.027 4.420 -0.000 0.000 0.251 11 P C 1.378 178.678 177.300 -0.000 0.000 1.223 11 P CA 1.651 64.751 63.100 -0.000 0.000 0.796 11 P CB 0.012 31.712 31.700 -0.000 0.000 1.068 12 L N -2.532 118.691 121.223 -0.000 0.000 2.664 12 L HA 0.682 5.022 4.340 -0.000 0.000 0.233 12 L C 2.506 179.376 176.870 -0.000 0.000 1.113 12 L CA 1.477 56.317 54.840 -0.000 0.000 0.896 12 L CB -0.885 41.174 42.059 -0.000 0.000 1.163 12 L HN 0.204 8.434 8.230 -0.000 0.000 0.497 13 V N -0.745 119.169 119.914 -0.000 0.000 2.575 13 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 13 V C 2.121 178.215 176.094 -0.000 0.000 1.045 13 V CA 2.533 64.833 62.300 -0.000 0.000 1.065 13 V CB -0.813 31.010 31.823 -0.000 0.000 0.717 13 V HN 0.509 8.699 8.190 -0.000 0.000 0.467 14 D N -0.189 120.211 120.400 -0.000 0.000 2.137 14 D HA 0.169 4.809 4.640 -0.000 0.000 0.202 14 D C 2.093 178.393 176.300 -0.000 0.000 0.970 14 D CA 1.923 55.923 54.000 -0.000 0.000 0.837 14 D CB -0.333 40.467 40.800 -0.000 0.000 0.981 14 D HN 0.954 9.324 8.370 -0.000 0.000 0.475 15 V N 0.175 120.089 119.914 -0.000 0.000 3.141 15 V HA 0.372 4.492 4.120 -0.000 0.000 0.265 15 V C 2.934 179.028 176.094 -0.000 0.000 1.126 15 V CA 2.074 64.374 62.300 -0.000 0.000 1.141 15 V CB -1.004 30.819 31.823 -0.000 0.000 0.743 15 V HN 0.742 8.932 8.190 -0.000 0.000 0.492 16 L N -1.409 119.814 121.223 -0.000 0.000 2.465 16 L HA 0.378 4.718 4.340 -0.000 0.000 0.224 16 L C 0.663 177.533 176.870 -0.000 0.000 1.145 16 L CA 2.318 57.158 54.840 -0.000 0.000 0.834 16 L CB -1.596 40.463 42.059 -0.000 0.000 0.944 16 L HN 0.524 8.754 8.230 -0.000 0.000 0.451 17 P HA 0.620 5.040 4.420 -0.000 0.000 0.376 17 P C 1.086 178.386 177.300 -0.000 0.000 1.303 17 P CA 1.330 64.430 63.100 -0.000 0.000 1.436 17 P CB 0.741 32.441 31.700 -0.000 0.000 1.647 18 V N -0.541 119.373 119.914 -0.000 0.000 2.672 18 V HA 0.293 4.413 4.120 -0.000 0.000 0.242 18 V C 2.531 178.625 176.094 -0.000 0.000 1.059 18 V CA 2.170 64.470 62.300 -0.000 0.000 1.081 18 V CB -0.781 31.042 31.823 -0.000 0.000 0.752 18 V HN 0.268 8.458 8.190 -0.000 0.000 0.472 19 I N -0.124 120.446 120.570 -0.000 0.000 2.339 19 I HA 0.226 4.396 4.170 -0.000 0.000 0.245 19 I C -0.624 175.493 176.117 -0.000 0.000 1.096 19 I CA 0.524 61.824 61.300 -0.000 0.000 1.408 19 I CB -1.498 36.502 38.000 -0.000 0.000 1.092 19 I HN 0.434 8.644 8.210 -0.000 0.000 0.423 20 P HA 0.488 4.908 4.420 -0.000 0.000 0.268 20 P C 0.595 177.895 177.300 -0.000 0.000 1.204 20 P CA 1.934 65.034 63.100 -0.000 0.000 0.768 20 P CB 0.802 32.502 31.700 -0.000 0.000 0.842 21 V N 0.098 120.012 119.914 -0.000 0.000 3.191 21 V HA -0.304 3.816 4.120 -0.000 0.000 0.181 21 V C 1.042 177.136 176.094 -0.000 0.000 0.444 21 V CA 2.387 64.687 62.300 -0.000 0.000 1.114 21 V CB -2.724 29.099 31.823 -0.000 0.000 1.275 21 V HN 0.577 8.767 8.190 -0.000 0.000 1.153 22 L N -5.588 115.635 121.223 -0.000 0.000 3.128 22 L HA 0.899 5.239 4.340 -0.000 0.000 0.277 22 L C 1.954 178.824 176.870 -0.000 0.000 1.171 22 L CA 1.819 56.659 54.840 -0.000 0.000 1.008 22 L CB 0.000 42.059 42.059 -0.000 0.000 1.442 22 L HN 2.214 10.444 8.230 -0.000 0.000 0.584 23 F N -2.090 117.860 119.950 -0.000 0.000 3.106 23 F HA 0.619 5.146 4.527 -0.000 0.000 0.390 23 F C 1.428 177.228 175.800 -0.000 0.000 1.093 23 F CA 0.992 58.992 58.000 -0.000 0.000 0.996 23 F CB -0.027 38.973 39.000 -0.000 0.000 1.408 23 F HN 0.728 9.028 8.300 -0.000 0.000 0.528 24 L N -1.179 120.044 121.223 -0.000 0.000 2.693 24 L HA 0.847 5.187 4.340 -0.000 0.000 0.235 24 L C 1.370 178.240 176.870 -0.000 0.000 1.127 24 L CA 1.523 56.363 54.840 -0.000 0.000 0.914 24 L CB -0.225 41.834 42.059 -0.000 0.000 1.193 24 L HN 1.314 9.544 8.230 -0.000 0.000 0.502 25 A N -2.193 120.627 122.820 -0.000 0.000 2.377 25 A HA 0.539 4.859 4.320 -0.000 0.000 0.174 25 A C 1.858 179.442 177.584 -0.000 0.000 1.663 25 A CA 1.236 53.273 52.037 -0.000 0.000 1.219 25 A CB -0.330 18.670 19.000 -0.000 0.000 1.499 25 A HN 1.278 9.428 8.150 -0.000 0.000 0.481 26 L N -1.075 120.148 121.223 -0.000 0.000 2.270 26 L HA 0.601 4.941 4.340 -0.000 0.000 0.210 26 L C 2.454 179.324 176.870 -0.000 0.000 1.104 26 L CA 2.380 57.221 54.840 -0.000 0.000 0.804 26 L CB -1.647 40.412 42.059 -0.000 0.000 0.937 26 L HN 0.716 8.946 8.230 -0.000 0.000 0.450 27 A N -1.938 120.882 122.820 -0.000 0.000 1.963 27 A HA 0.369 4.689 4.320 -0.000 0.000 0.207 27 A C 2.436 180.020 177.584 -0.000 0.000 1.243 27 A CA 1.413 53.450 52.037 -0.000 0.000 0.728 27 A CB -0.746 18.254 19.000 -0.000 0.000 0.895 27 A HN 1.196 9.346 8.150 -0.000 0.000 0.467 28 F N -0.331 119.619 119.950 -0.000 0.000 2.206 28 F HA 0.367 4.894 4.527 -0.000 0.000 0.298 28 F C 2.021 177.820 175.800 -0.000 0.000 1.090 28 F CA 1.330 59.330 58.000 -0.000 0.000 1.323 28 F CB -1.353 37.647 39.000 -0.000 0.000 1.028 28 F HN 1.311 9.611 8.300 -0.000 0.000 0.492 29 V N -2.259 117.655 119.914 -0.000 0.000 5.820 29 V HA -0.198 3.922 4.120 -0.000 0.000 0.300 29 V C 1.068 177.162 176.094 -0.000 0.000 0.585 29 V CA 2.111 64.410 62.300 -0.000 0.000 0.629 29 V CB -3.029 28.794 31.823 -0.000 0.000 0.291 29 V HN 2.022 10.212 8.190 -0.000 0.000 0.887 30 W N -1.152 120.148 121.300 -0.000 0.000 2.651 30 W HA 0.674 5.334 4.660 -0.000 0.000 0.311 30 W C 1.647 178.166 176.519 -0.000 0.000 1.114 30 W CA 3.621 60.966 57.345 -0.000 0.000 1.490 30 W CB -0.817 28.643 29.460 -0.000 0.000 1.182 30 W HN 2.793 10.973 8.180 -0.000 0.000 0.495 31 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 31 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 31 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 31 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 31 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481