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 1pg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGGRLcYcRR RFcVcVGR 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 R HA 0.000 4.342 4.340 0.004 0.000 0.208 1 R C 0.000 176.303 176.300 0.005 0.000 0.893 1 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1 R CB 0.000 30.303 30.300 0.005 0.000 0.687 2 G N -0.034 108.770 108.800 0.006 0.000 2.537 2 G HA2 0.079 4.042 3.960 0.005 0.000 0.297 2 G HA3 0.079 4.042 3.960 0.006 0.000 0.297 2 G C -1.064 173.843 174.900 0.010 0.000 1.310 2 G CA -0.259 44.845 45.100 0.007 0.000 1.027 2 G HN 0.133 8.427 8.290 0.006 0.000 0.505 3 G N -1.454 107.353 108.800 0.011 0.000 2.510 3 G HA2 -0.134 3.836 3.960 0.017 0.000 0.212 3 G HA3 -0.134 3.834 3.960 0.014 0.000 0.212 3 G C 0.338 175.251 174.900 0.022 0.000 1.151 3 G CA -0.234 44.875 45.100 0.016 0.000 0.817 3 G HN -0.064 8.231 8.290 0.009 0.000 0.534 4 R N 1.234 121.743 120.500 0.016 0.000 2.623 4 R HA 0.109 4.615 4.340 0.018 -0.155 0.271 4 R C -0.355 175.958 176.300 0.021 0.000 1.043 4 R CA -0.138 55.970 56.100 0.014 0.000 1.083 4 R CB -0.621 29.679 30.300 -0.000 0.000 0.974 4 R HN -0.376 7.901 8.270 0.011 0.000 0.436 5 L N -4.246 116.993 121.223 0.026 0.000 2.506 5 L HA 0.594 4.951 4.340 0.029 0.000 0.257 5 L C -2.685 174.148 176.870 -0.062 0.000 0.964 5 L CA -0.699 54.169 54.840 0.048 0.000 0.836 5 L CB 4.003 46.154 42.059 0.154 0.000 1.384 5 L HN 1.048 9.180 8.230 0.018 0.109 0.410 6 c N 1.978 120.513 118.600 -0.109 0.000 2.446 6 c HA 1.011 5.403 4.570 -0.671 -0.224 0.329 6 c C -0.796 173.117 174.090 -0.295 0.000 1.166 6 c CA -1.281 54.831 56.329 -0.362 0.000 1.341 6 c CB 1.356 43.735 42.510 -0.218 0.000 1.970 6 c HN 0.383 8.604 8.230 -0.015 0.000 0.452 7 Y N 3.231 123.448 120.300 -0.137 0.000 2.462 7 Y HA 0.402 4.883 4.550 -0.115 0.000 0.346 7 Y C -1.480 174.269 175.900 -0.251 0.000 0.976 7 Y CA -2.707 55.298 58.100 -0.158 0.000 1.044 7 Y CB 1.323 39.696 38.460 -0.145 0.000 1.230 7 Y HN 0.651 7.773 8.280 -1.774 0.094 0.455 8 c N 5.177 123.738 118.600 -0.064 0.000 2.289 8 c HA 0.236 4.842 4.570 -0.251 -0.187 0.340 8 c C -0.021 174.010 174.090 -0.098 0.000 1.152 8 c CA -0.484 55.767 56.329 -0.131 0.000 1.650 8 c CB -1.953 40.526 42.510 -0.052 0.000 2.203 8 c HN 0.738 8.969 8.230 0.001 0.000 0.511 9 R N 6.005 126.350 120.500 -0.259 0.000 2.205 9 R HA 0.182 4.525 4.340 0.005 0.000 0.342 9 R C 0.461 176.870 176.300 0.182 0.000 1.058 9 R CA -0.338 55.728 56.100 -0.056 0.000 0.904 9 R CB 0.327 30.570 30.300 -0.095 0.000 1.089 9 R HN 1.055 8.837 8.270 -0.658 0.093 0.471 10 R N 3.278 123.858 120.500 0.133 0.000 1.396 10 R HA -0.343 4.053 4.340 0.094 0.000 0.053 10 R C -0.272 176.120 176.300 0.153 0.000 0.951 10 R CA 3.041 59.226 56.100 0.142 0.000 1.960 10 R CB -0.790 29.609 30.300 0.166 0.000 0.309 10 R HN 0.807 9.124 8.270 0.079 0.000 0.719 11 R N -0.967 119.689 120.500 0.260 0.000 2.504 11 R HA 0.168 4.591 4.340 0.138 0.000 0.396 11 R C -1.689 174.810 176.300 0.330 0.000 0.896 11 R CA -0.405 55.822 56.100 0.213 0.000 1.152 11 R CB 1.497 31.880 30.300 0.139 0.000 1.681 11 R HN 0.363 8.817 8.270 0.432 0.075 0.537 12 F N -3.826 116.137 119.950 0.022 0.000 2.615 12 F HA 0.312 4.839 4.527 -0.001 0.000 0.312 12 F C -2.666 173.135 175.800 0.001 0.000 1.119 12 F CA -2.856 55.149 58.000 0.008 0.000 0.979 12 F CB 1.115 40.118 39.000 0.006 0.000 1.266 12 F HN -0.565 7.852 8.300 0.392 0.118 0.444 13 c N 4.750 123.258 118.600 -0.154 0.000 2.373 13 c HA 0.439 5.006 4.570 -0.377 -0.223 0.354 13 c C -0.165 173.692 174.090 -0.389 0.000 1.249 13 c CA 0.104 56.254 56.329 -0.298 0.000 1.784 13 c CB -1.306 41.111 42.510 -0.156 0.000 2.408 13 c HN 0.568 8.803 8.230 0.008 0.000 0.542 14 V N 7.695 127.190 119.914 -0.699 0.000 2.427 14 V HA 0.236 4.191 4.120 -0.275 0.000 0.286 14 V C -1.340 174.292 176.094 -0.770 0.000 1.034 14 V CA -1.293 60.638 62.300 -0.615 0.000 0.893 14 V CB 1.550 33.034 31.823 -0.565 0.000 0.982 14 V HN 1.227 8.790 8.190 -0.850 0.118 0.452 15 c N 7.612 125.981 118.600 -0.385 0.000 2.273 15 c HA 0.674 5.214 4.570 -0.377 -0.197 0.328 15 c C -0.743 173.247 174.090 -0.167 0.000 1.275 15 c CA -0.671 55.485 56.329 -0.289 0.000 1.704 15 c CB 0.220 42.638 42.510 -0.154 0.000 2.326 15 c HN 0.462 8.555 8.230 -0.229 0.000 0.517 16 V N 5.285 125.133 119.914 -0.111 0.000 3.167 16 V HA 0.493 4.620 4.120 0.011 0.000 0.310 16 V C -2.771 173.344 176.094 0.034 0.000 1.207 16 V CA -2.724 59.586 62.300 0.018 0.000 1.059 16 V CB 4.977 36.883 31.823 0.138 0.000 1.079 16 V HN 1.206 9.189 8.190 -0.146 0.119 0.446 17 G N 0.616 109.442 108.800 0.042 0.000 3.003 17 G HA2 0.302 4.282 3.960 0.032 0.000 0.293 17 G HA3 0.302 4.275 3.960 0.021 0.000 0.293 17 G C -1.703 173.219 174.900 0.037 0.000 1.553 17 G CA -0.784 44.335 45.100 0.033 0.000 1.078 17 G HN -0.029 8.289 8.290 0.047 0.000 0.550 18 R N 0.000 120.524 120.500 0.041 0.000 0.000 18 R HA 0.000 4.358 4.340 0.030 0.000 0.000 18 R CA 0.000 56.119 56.100 0.031 0.000 0.000 18 R CB 0.000 30.320 30.300 0.033 0.000 0.000 18 R HN 0.000 8.298 8.270 0.047 0.000 0.000