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 1ibo_5_A DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 1 G C 0.000 174.949 174.900 0.082 0.000 0.946 1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 2 L N 1.897 123.171 121.223 0.085 0.000 1.990 2 L HA -0.207 4.152 4.340 0.032 0.000 0.213 2 L C 1.017 177.942 176.870 0.092 0.000 1.072 2 L CA 2.185 57.067 54.840 0.070 0.000 0.755 2 L CB 0.102 42.200 42.059 0.066 0.000 0.889 2 L HN 0.265 8.540 8.230 0.075 0.000 0.432 3 F N -1.052 118.903 119.950 0.009 0.000 2.102 3 F HA -0.238 4.300 4.527 0.019 0.000 0.298 3 F C 1.612 177.426 175.800 0.023 0.000 1.105 3 F CA 3.239 61.248 58.000 0.015 0.000 1.239 3 F CB -0.913 38.092 39.000 0.009 0.000 0.991 3 F HN -0.001 8.481 8.300 0.303 0.000 0.474 4 G N -1.275 107.695 108.800 0.283 0.000 2.491 4 G HA2 -0.386 3.691 3.960 0.196 0.000 0.218 4 G HA3 -0.386 3.657 3.960 0.138 0.000 0.218 4 G C 0.852 175.812 174.900 0.099 0.000 1.180 4 G CA 2.132 47.334 45.100 0.170 0.000 0.774 4 G HN 0.128 8.607 8.290 0.314 0.000 0.562 5 A N 1.865 124.730 122.820 0.076 0.000 1.902 5 A HA -0.258 4.106 4.320 0.073 0.000 0.217 5 A C 2.145 179.772 177.584 0.073 0.000 1.181 5 A CA 2.781 54.854 52.037 0.060 0.000 0.623 5 A CB -0.671 18.346 19.000 0.029 0.000 0.818 5 A HN 0.188 8.322 8.150 0.082 0.065 0.443 6 I N -0.760 119.818 120.570 0.014 0.000 2.090 6 I HA -0.603 3.597 4.170 0.051 0.000 0.236 6 I C 1.844 178.027 176.117 0.110 0.000 1.064 6 I CA 3.909 65.220 61.300 0.019 0.000 1.324 6 I CB -0.040 37.862 38.000 -0.163 0.000 1.044 6 I HN 0.149 8.345 8.210 -0.023 0.000 0.399 7 A N -1.922 120.875 122.820 -0.038 0.000 1.978 7 A HA -0.312 3.953 4.320 -0.091 0.000 0.220 7 A C 2.076 179.673 177.584 0.023 0.000 1.170 7 A CA 2.994 55.010 52.037 -0.036 0.000 0.636 7 A CB -0.804 18.189 19.000 -0.012 0.000 0.810 7 A HN 0.336 8.310 8.150 -0.117 0.105 0.448 8 G N -2.209 106.636 108.800 0.074 0.000 2.433 8 G HA2 -0.252 3.734 3.960 0.044 0.000 0.216 8 G HA3 -0.252 3.762 3.960 0.090 0.000 0.216 8 G C 1.328 176.298 174.900 0.118 0.000 1.186 8 G CA 1.068 46.216 45.100 0.080 0.000 0.779 8 G HN 0.029 8.259 8.290 0.080 0.109 0.543 9 F N 3.681 123.645 119.950 0.022 0.000 2.192 9 F HA -0.336 4.231 4.527 0.066 0.000 0.301 9 F C 1.250 177.121 175.800 0.119 0.000 1.079 9 F CA 2.475 60.514 58.000 0.066 0.000 1.303 9 F CB 0.313 39.355 39.000 0.070 0.000 1.024 9 F HN 0.120 8.500 8.300 0.317 0.110 0.494 10 I N -1.121 119.403 120.570 -0.077 0.000 2.916 10 I HA -0.382 3.607 4.170 -0.302 0.000 0.267 10 I C 0.500 176.434 176.117 -0.304 0.000 1.263 10 I CA 2.275 63.396 61.300 -0.299 0.000 1.471 10 I CB -0.044 37.757 38.000 -0.331 0.000 1.089 10 I HN -0.285 7.832 8.210 0.086 0.144 0.468 11 E N -2.421 117.684 120.200 -0.158 0.000 2.526 11 E HA 0.024 4.304 4.350 -0.117 0.000 0.208 11 E C 0.022 176.591 176.600 -0.051 0.000 0.997 11 E CA 0.304 56.644 56.400 -0.100 0.000 0.961 11 E CB 0.867 30.524 29.700 -0.071 0.000 1.030 11 E HN -0.371 7.772 8.360 -0.102 0.156 0.483 12 N N -1.474 117.186 118.700 -0.067 0.000 2.441 12 N HA 0.070 4.804 4.740 -0.010 0.000 0.257 12 N C 0.589 176.075 175.510 -0.040 0.000 1.058 12 N CA 0.751 53.786 53.050 -0.025 0.000 0.853 12 N CB 2.400 40.901 38.487 0.023 0.000 1.694 12 N HN 0.028 8.151 8.380 -0.137 0.175 0.542 13 G N -2.805 105.913 108.800 -0.138 0.000 3.377 13 G HA2 0.139 4.089 3.960 -0.018 0.000 0.257 13 G HA3 0.139 4.192 3.960 0.155 0.000 0.257 13 G C -0.852 173.774 174.900 -0.456 0.000 1.038 13 G CA -0.487 44.547 45.100 -0.111 0.000 0.809 13 G HN -0.096 7.908 8.290 -0.282 0.117 0.526 14 W N 1.557 122.355 121.300 -0.836 0.000 2.124 14 W HA -0.165 3.591 4.660 -1.506 0.000 0.356 14 W C -1.246 175.077 176.519 -0.327 0.000 1.302 14 W CA 0.815 57.660 57.345 -0.832 0.000 1.293 14 W CB 0.856 29.996 29.460 -0.534 0.000 1.199 14 W HN -0.784 7.141 8.180 -0.325 0.060 0.606 15 E N 1.553 120.676 120.200 -1.794 0.000 2.649 15 E HA 0.067 3.914 4.350 -0.839 0.000 0.310 15 E C -1.732 173.924 176.600 -1.573 0.000 1.036 15 E CA -0.378 55.269 56.400 -1.254 0.000 0.772 15 E CB 0.422 29.772 29.700 -0.585 0.000 1.513 15 E HN 0.067 6.491 8.360 -3.225 0.000 0.384 16 G N 1.041 109.203 108.800 -1.064 0.000 4.111 16 G HA2 -0.164 3.643 3.960 -0.255 0.000 0.216 16 G HA3 -0.164 3.682 3.960 -0.190 0.000 0.216 16 G C -0.441 174.484 174.900 0.041 0.000 0.822 16 G CA 0.104 45.007 45.100 -0.328 0.000 0.845 16 G HN 0.061 7.805 8.290 -0.910 0.000 0.533 17 M N -0.622 119.104 119.600 0.211 0.000 2.356 17 M HA 0.305 4.881 4.480 0.161 0.000 0.262 17 M C -0.317 176.045 176.300 0.104 0.000 1.097 17 M CA -0.492 54.949 55.300 0.234 0.000 0.991 17 M CB 0.769 33.582 32.600 0.355 0.000 1.450 17 M HN -0.316 8.068 8.290 0.156 0.000 0.495 18 I N -0.908 119.669 120.570 0.012 0.000 3.712 18 I HA 0.074 4.255 4.170 0.018 0.000 0.342 18 I C -1.085 175.016 176.117 -0.027 0.000 1.487 18 I CA -0.998 60.295 61.300 -0.012 0.000 1.179 18 I CB -1.431 36.538 38.000 -0.052 0.000 1.403 18 I HN -0.450 7.665 8.210 -0.068 0.054 0.444 19 D N 2.647 123.041 120.400 -0.009 0.000 2.404 19 D HA 0.151 4.780 4.640 -0.019 0.000 0.267 19 D C -0.551 175.749 176.300 0.001 0.000 1.194 19 D CA -0.828 53.165 54.000 -0.012 0.000 0.910 19 D CB 0.178 40.968 40.800 -0.016 0.000 1.090 19 D HN -0.672 7.601 8.370 0.011 0.103 0.511 20 G N 0.000 108.800 108.800 -0.001 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.964 3.960 0.007 0.000 0.000 20 G CA 0.000 45.102 45.100 0.003 0.000 0.000 20 G HN 0.000 8.287 8.290 -0.005 0.000 0.000