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 1vq7_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.064 176.117 -0.088 0.000 1.063 12 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 12 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 13 P HA 0.047 nan 4.420 nan 0.000 0.267 13 P C 0.814 178.015 177.300 -0.166 0.000 1.195 13 P CA 0.386 63.435 63.100 -0.085 0.000 0.773 13 P CB 0.872 32.518 31.700 -0.090 0.000 0.837 14 E N 1.212 121.397 120.200 -0.024 0.000 2.072 14 E HA -0.121 4.229 4.350 0.000 0.000 0.190 14 E C 1.774 178.361 176.600 -0.022 0.000 0.982 14 E CA 0.840 57.231 56.400 -0.016 0.000 0.803 14 E CB -0.343 29.390 29.700 0.055 0.000 0.755 14 E HN 0.706 nan 8.360 nan 0.000 0.453 15 W N 2.209 123.509 121.300 -0.000 0.000 2.364 15 W HA -0.126 4.534 4.660 -0.000 0.000 0.281 15 W C 1.117 177.636 176.519 -0.000 0.000 1.219 15 W CA 0.650 57.995 57.345 -0.000 0.000 1.220 15 W CB -0.465 28.994 29.460 -0.000 0.000 1.127 15 W HN -0.071 nan 8.180 nan 0.000 0.556 16 K N 0.654 120.447 120.400 -1.012 0.000 2.167 16 K HA -0.091 4.229 4.320 0.000 0.000 0.203 16 K C 2.333 178.694 176.600 -0.398 0.000 1.052 16 K CA 1.366 57.069 56.287 -0.973 0.000 0.956 16 K CB -0.172 31.700 32.500 -1.046 0.000 0.735 16 K HN 0.246 nan 8.250 nan 0.000 0.451 17 Q N 0.643 120.282 119.800 -0.268 0.000 2.096 17 Q HA -0.109 4.231 4.340 0.000 0.000 0.197 17 Q C 1.732 177.685 176.000 -0.078 0.000 0.964 17 Q CA 1.091 56.809 55.803 -0.141 0.000 0.838 17 Q CB 0.154 28.832 28.738 -0.100 0.000 0.906 17 Q HN 0.328 nan 8.270 nan 0.000 0.444 18 E N 0.625 120.800 120.200 -0.041 0.000 2.110 18 E HA -0.225 4.125 4.350 0.000 0.000 0.193 18 E C 1.788 178.398 176.600 0.017 0.000 0.988 18 E CA 1.028 57.434 56.400 0.010 0.000 0.804 18 E CB 0.097 29.831 29.700 0.057 0.000 0.745 18 E HN 0.231 nan 8.360 nan 0.000 0.458 19 E N 0.654 120.863 120.200 0.015 0.000 2.046 19 E HA -0.120 4.230 4.350 0.000 0.000 0.190 19 E C 2.004 178.601 176.600 -0.006 0.000 0.982 19 E CA 0.729 57.149 56.400 0.033 0.000 0.800 19 E CB -0.019 29.722 29.700 0.068 0.000 0.756 19 E HN -0.019 nan 8.360 nan 0.000 0.449 20 V N 1.745 121.630 119.914 -0.049 0.000 2.546 20 V HA -0.266 3.854 4.120 0.000 0.000 0.254 20 V C 1.558 177.636 176.094 -0.026 0.000 1.076 20 V CA 2.113 64.385 62.300 -0.046 0.000 1.087 20 V CB -0.504 31.276 31.823 -0.071 0.000 0.674 20 V HN 0.329 nan 8.190 nan 0.000 0.470 21 D N 0.113 120.502 120.400 -0.019 0.000 2.202 21 D HA 0.025 4.665 4.640 0.000 0.000 0.214 21 D C 2.300 178.601 176.300 0.001 0.000 0.967 21 D CA 1.375 55.369 54.000 -0.009 0.000 0.871 21 D CB -0.214 40.581 40.800 -0.008 0.000 1.020 21 D HN 0.393 nan 8.370 nan 0.000 0.474 22 A N 1.208 124.033 122.820 0.009 0.000 1.997 22 A HA -0.195 4.125 4.320 0.000 0.000 0.221 22 A C 2.299 179.891 177.584 0.014 0.000 1.172 22 A CA 1.153 53.200 52.037 0.016 0.000 0.645 22 A CB -0.759 18.258 19.000 0.029 0.000 0.813 22 A HN 0.215 nan 8.150 nan 0.000 0.454 23 I N -1.089 119.488 120.570 0.011 0.000 2.206 23 I HA -0.159 4.011 4.170 0.000 0.000 0.239 23 I C 2.300 178.420 176.117 0.004 0.000 1.078 23 I CA 0.947 62.252 61.300 0.009 0.000 1.367 23 I CB -0.501 37.503 38.000 0.007 0.000 1.078 23 I HN 0.125 nan 8.210 nan 0.000 0.413 24 V N 0.977 120.891 119.914 -0.001 0.000 2.439 24 V HA -0.340 3.780 4.120 0.000 0.000 0.253 24 V C 2.442 178.536 176.094 -0.000 0.000 1.074 24 V CA 2.030 64.328 62.300 -0.003 0.000 1.076 24 V CB -0.707 31.112 31.823 -0.007 0.000 0.664 24 V HN 0.463 nan 8.190 nan 0.000 0.461 25 E N -0.562 119.639 120.200 0.002 0.000 2.031 25 E HA -0.232 4.118 4.350 0.000 0.000 0.193 25 E C 2.312 178.914 176.600 0.004 0.000 0.994 25 E CA 1.639 58.041 56.400 0.003 0.000 0.800 25 E CB -0.133 29.570 29.700 0.005 0.000 0.752 25 E HN 0.538 nan 8.360 nan 0.000 0.447 26 M N 0.259 119.863 119.600 0.006 0.000 2.086 26 M HA -0.162 4.318 4.480 0.000 0.000 0.261 26 M C 2.326 178.629 176.300 0.004 0.000 1.067 26 M CA 1.211 56.514 55.300 0.006 0.000 1.116 26 M CB -0.259 32.346 32.600 0.008 0.000 1.348 26 M HN 0.197 nan 8.290 nan 0.000 0.407 27 I N 0.104 120.676 120.570 0.004 0.000 2.229 27 I HA -0.356 3.814 4.170 0.000 0.000 0.250 27 I C 2.138 178.255 176.117 0.001 0.000 1.096 27 I CA 1.639 62.940 61.300 0.002 0.000 1.358 27 I CB -0.532 37.468 38.000 0.001 0.000 1.047 27 I HN 0.407 nan 8.210 nan 0.000 0.422 28 E N 0.356 120.557 120.200 0.001 0.000 2.072 28 E HA -0.099 4.251 4.350 0.000 0.000 0.190 28 E C 1.298 177.899 176.600 0.001 0.000 0.982 28 E CA 1.121 57.522 56.400 0.001 0.000 0.803 28 E CB 0.102 29.802 29.700 0.000 0.000 0.755 28 E HN 0.548 nan 8.360 nan 0.000 0.453 64 N N 0.117 118.835 118.700 0.030 0.000 2.104 64 N HA -0.206 4.534 4.740 0.000 0.000 0.190 64 N C 1.371 176.887 175.510 0.010 0.000 1.024 64 N CA 2.052 55.113 53.050 0.018 0.000 0.853 64 N CB 0.009 38.505 38.487 0.015 0.000 1.008 64 N HN 0.644 nan 8.380 nan 0.000 0.424 65 T N 0.099 114.658 114.554 0.008 0.000 2.833 65 T HA -0.055 4.295 4.350 0.000 0.000 0.269 65 T C 1.882 176.572 174.700 -0.018 0.000 1.054 65 T CA 0.748 62.845 62.100 -0.005 0.000 1.135 65 T CB -0.433 68.431 68.868 -0.007 0.000 0.869 65 T HN 0.161 nan 8.240 nan 0.000 0.466 66 L N -0.120 121.094 121.223 -0.014 0.000 2.395 66 L HA 0.209 4.549 4.340 0.000 0.000 0.218 66 L C 2.472 179.333 176.870 -0.015 0.000 1.130 66 L CA 0.478 55.300 54.840 -0.029 0.000 0.826 66 L CB -0.421 41.624 42.059 -0.024 0.000 0.941 66 L HN 0.282 nan 8.230 nan 0.000 0.451 67 L N -0.794 120.428 121.223 -0.002 0.000 2.102 67 L HA -0.081 4.259 4.340 0.000 0.000 0.202 67 L C 2.397 179.264 176.870 -0.005 0.000 1.076 67 L CA 0.890 55.730 54.840 0.000 0.000 0.761 67 L CB -0.423 41.640 42.059 0.007 0.000 0.921 67 L HN 0.193 nan 8.230 nan 0.000 0.444 68 E N 0.172 120.369 120.200 -0.006 0.000 2.097 68 E HA -0.290 4.061 4.350 0.000 0.000 0.196 68 E C 2.178 178.771 176.600 -0.013 0.000 1.000 68 E CA 1.171 57.566 56.400 -0.008 0.000 0.804 68 E CB -0.097 29.599 29.700 -0.008 0.000 0.740 68 E HN 0.194 nan 8.360 nan 0.000 0.454 69 R N 1.120 121.609 120.500 -0.020 0.000 2.082 69 R HA -0.159 4.181 4.340 0.000 0.000 0.234 69 R C 2.137 178.423 176.300 -0.023 0.000 1.136 69 R CA 1.901 57.985 56.100 -0.027 0.000 0.935 69 R CB -0.841 29.434 30.300 -0.041 0.000 0.842 69 R HN 0.180 nan 8.270 nan 0.000 0.430 70 A N 0.447 123.255 122.820 -0.020 0.000 1.883 70 A HA -0.132 4.188 4.320 0.000 0.000 0.217 70 A C 2.316 179.893 177.584 -0.011 0.000 1.186 70 A CA 1.734 53.762 52.037 -0.015 0.000 0.624 70 A CB -0.767 18.226 19.000 -0.011 0.000 0.822 70 A HN 0.357 nan 8.150 nan 0.000 0.444 71 L N -0.328 120.890 121.223 -0.009 0.000 1.990 71 L HA -0.246 4.094 4.340 0.000 0.000 0.213 71 L C 1.975 178.840 176.870 -0.008 0.000 1.072 71 L CA 1.744 56.580 54.840 -0.006 0.000 0.755 71 L CB -0.929 41.127 42.059 -0.005 0.000 0.889 71 L HN 0.351 nan 8.230 nan 0.000 0.432 72 D N -0.016 120.378 120.400 -0.010 0.000 2.354 72 D HA -0.096 4.544 4.640 0.000 0.000 0.216 72 D C 0.468 176.762 176.300 -0.011 0.000 0.970 72 D CA 0.911 54.905 54.000 -0.010 0.000 0.905 72 D CB -0.080 40.712 40.800 -0.013 0.000 0.903 72 D HN 0.433 nan 8.370 nan 0.000 0.508 73 D N 0.000 120.393 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.014 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000