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 1p5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVGIGALFLG FLGAAGSTMG ARS 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 A HA 0.000 4.324 4.320 0.006 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 V N 1.674 121.593 119.914 0.009 0.000 2.581 2 V HA 0.259 4.376 4.120 -0.006 0.000 0.303 2 V C -0.496 175.602 176.094 0.006 0.000 1.041 2 V CA -0.680 61.621 62.300 0.003 0.000 0.907 2 V CB 2.515 34.340 31.823 0.004 0.000 0.994 2 V HN 0.487 8.686 8.190 0.016 0.000 0.442 3 G N 6.229 115.022 108.800 -0.011 0.000 2.635 3 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.289 3 G HA3 -0.025 3.912 3.960 -0.038 0.000 0.289 3 G C 0.353 175.253 174.900 -0.001 0.000 0.705 3 G CA 0.337 45.428 45.100 -0.014 0.000 2.034 3 G HN 0.459 8.734 8.290 -0.025 0.000 0.519 4 I N 4.672 125.273 120.570 0.052 0.000 2.162 4 I HA -0.317 3.977 4.170 0.207 0.000 0.238 4 I C 1.894 178.105 176.117 0.156 0.000 1.076 4 I CA 0.677 62.057 61.300 0.134 0.000 1.353 4 I CB -0.688 37.390 38.000 0.131 0.000 1.063 4 I HN -0.362 7.875 8.210 0.045 0.000 0.408 5 G N -1.034 107.825 108.800 0.098 0.000 2.448 5 G HA2 -0.276 3.752 3.960 0.112 0.000 0.219 5 G HA3 -0.276 3.722 3.960 0.063 0.000 0.219 5 G C 0.726 175.664 174.900 0.064 0.000 1.127 5 G CA 1.784 46.935 45.100 0.085 0.000 0.766 5 G HN 0.304 8.639 8.290 0.075 0.000 0.552 6 A N 1.514 124.350 122.820 0.027 0.000 1.898 6 A HA 0.040 4.377 4.320 0.028 0.000 0.214 6 A C 1.753 179.325 177.584 -0.019 0.000 1.183 6 A CA 2.230 54.268 52.037 0.003 0.000 0.622 6 A CB -0.408 18.572 19.000 -0.033 0.000 0.824 6 A HN -0.134 8.028 8.150 0.020 0.000 0.444 7 L N -1.385 119.765 121.223 -0.121 0.000 1.973 7 L HA -0.315 3.960 4.340 -0.108 0.000 0.208 7 L C 1.549 178.252 176.870 -0.278 0.000 1.073 7 L CA 3.312 57.998 54.840 -0.256 0.000 0.746 7 L CB -0.122 41.614 42.059 -0.539 0.000 0.891 7 L HN -0.260 7.895 8.230 -0.125 0.000 0.433 8 F N -3.441 116.556 119.950 0.078 0.000 2.053 8 F HA -0.475 4.086 4.527 0.056 0.000 0.292 8 F C 2.207 178.036 175.800 0.049 0.000 1.125 8 F CA 4.388 62.422 58.000 0.056 0.000 1.193 8 F CB -0.291 38.730 39.000 0.035 0.000 0.996 8 F HN -0.947 7.112 8.300 -0.401 0.000 0.470 9 L N -2.972 118.388 121.223 0.228 0.000 2.044 9 L HA -0.308 4.109 4.340 0.129 0.000 0.205 9 L C 2.606 179.534 176.870 0.096 0.000 1.075 9 L CA 2.764 57.686 54.840 0.137 0.000 0.747 9 L CB -0.648 41.478 42.059 0.112 0.000 0.903 9 L HN -0.314 8.070 8.230 0.257 0.000 0.435 10 G N -1.321 107.535 108.800 0.093 0.000 2.547 10 G HA2 -0.265 3.740 3.960 0.074 0.000 0.214 10 G HA3 -0.265 3.752 3.960 0.095 0.000 0.214 10 G C 0.803 175.777 174.900 0.123 0.000 1.254 10 G CA 1.871 47.027 45.100 0.093 0.000 0.817 10 G HN -0.134 8.212 8.290 0.093 0.000 0.551 11 F N 3.204 123.133 119.950 -0.035 0.000 2.113 11 F HA -0.242 4.266 4.527 -0.032 0.000 0.297 11 F C 1.538 177.319 175.800 -0.031 0.000 1.103 11 F CA 3.106 61.080 58.000 -0.044 0.000 1.248 11 F CB 0.447 39.401 39.000 -0.076 0.000 0.999 11 F HN 0.036 8.461 8.300 0.209 0.000 0.475 12 L N -2.552 118.655 121.223 -0.027 0.000 2.084 12 L HA -0.281 3.931 4.340 -0.212 0.000 0.202 12 L C 2.581 179.425 176.870 -0.044 0.000 1.074 12 L CA 2.327 57.116 54.840 -0.085 0.000 0.757 12 L CB -0.225 41.845 42.059 0.019 0.000 0.918 12 L HN 0.074 8.347 8.230 0.071 0.000 0.444 13 G N -1.454 107.361 108.800 0.026 0.000 2.701 13 G HA2 -0.344 3.636 3.960 0.034 0.000 0.215 13 G HA3 -0.344 3.814 3.960 0.061 -0.161 0.215 13 G C 0.553 175.457 174.900 0.005 0.000 1.297 13 G CA 1.768 46.889 45.100 0.035 0.000 0.807 13 G HN 0.157 8.384 8.290 0.069 0.105 0.608 14 A N 1.122 123.950 122.820 0.013 0.000 1.897 14 A HA -0.140 4.183 4.320 0.006 0.000 0.215 14 A C 0.861 178.433 177.584 -0.019 0.000 1.181 14 A CA 1.411 53.451 52.037 0.006 0.000 0.620 14 A CB 0.315 19.330 19.000 0.025 0.000 0.821 14 A HN -0.178 7.806 8.150 0.034 0.186 0.443 15 A N -1.639 121.153 122.820 -0.047 0.000 2.250 15 A HA 0.297 4.582 4.320 -0.057 0.000 0.222 15 A C -0.205 177.290 177.584 -0.149 0.000 1.768 15 A CA 0.042 52.024 52.037 -0.092 0.000 0.660 15 A CB 1.307 20.245 19.000 -0.105 0.000 1.318 15 A HN -0.148 7.979 8.150 -0.038 0.000 0.527 16 G N -1.794 106.835 108.800 -0.286 0.000 2.158 16 G HA2 -0.047 3.881 3.960 -0.218 0.000 0.238 16 G HA3 -0.047 3.794 3.960 -0.198 0.000 0.238 16 G C -2.241 172.363 174.900 -0.492 0.000 1.723 16 G CA 0.103 45.034 45.100 -0.283 0.000 0.911 16 G HN -0.056 7.982 8.290 -0.420 0.000 0.741 17 S N 0.674 116.126 115.700 -0.412 0.000 2.596 17 S HA 0.171 4.473 4.470 -0.280 0.000 0.270 17 S C -0.327 174.187 174.600 -0.143 0.000 1.155 17 S CA -0.809 57.191 58.200 -0.333 0.000 0.827 17 S CB 1.969 64.895 63.200 -0.456 0.000 1.130 17 S HN 0.033 8.165 8.310 -0.296 0.000 0.467 18 T N 4.731 119.243 114.554 -0.070 0.000 2.739 18 T HA 0.230 4.563 4.350 -0.029 0.000 0.298 18 T C -0.173 174.527 174.700 -0.000 0.000 0.929 18 T CA 0.454 62.538 62.100 -0.028 0.000 1.014 18 T CB 0.294 69.154 68.868 -0.013 0.000 0.914 18 T HN 0.315 8.518 8.240 -0.060 0.000 0.509 19 M N 6.952 126.558 119.600 0.009 0.000 2.098 19 M HA -0.131 4.374 4.480 0.041 0.000 0.262 19 M C -0.089 176.229 176.300 0.030 0.000 1.072 19 M CA 1.984 57.303 55.300 0.032 0.000 1.133 19 M CB 0.426 33.057 32.600 0.051 0.000 1.344 19 M HN 0.543 8.832 8.290 -0.001 0.000 0.414 20 G N -2.475 106.339 108.800 0.023 0.000 2.704 20 G HA2 -0.007 3.964 3.960 0.019 0.000 0.118 20 G HA3 -0.007 3.968 3.960 0.024 0.000 0.118 20 G C -2.263 172.646 174.900 0.014 0.000 1.197 20 G CA 0.217 45.329 45.100 0.020 0.000 1.152 20 G HN -0.054 8.247 8.290 0.019 0.000 0.571 21 A N -1.497 121.331 122.820 0.014 0.000 2.483 21 A HA 0.304 4.629 4.320 0.009 0.000 0.294 21 A C -0.693 176.898 177.584 0.011 0.000 1.077 21 A CA -0.137 51.906 52.037 0.010 0.000 0.633 21 A CB 0.610 19.615 19.000 0.008 0.000 1.318 21 A HN -0.233 7.927 8.150 0.017 0.000 0.455 22 R N -0.311 120.194 120.500 0.008 0.000 2.142 22 R HA 0.128 4.473 4.340 0.009 0.000 0.204 22 R C 0.261 176.565 176.300 0.007 0.000 1.059 22 R CA 1.348 57.453 56.100 0.008 0.000 1.055 22 R CB 0.145 30.449 30.300 0.006 0.000 0.976 22 R HN 0.776 9.050 8.270 0.007 0.000 0.483 23 S N 0.000 115.703 115.700 0.006 0.000 2.498 23 S HA 0.000 4.473 4.470 0.004 0.000 0.327 23 S CA 0.000 58.203 58.200 0.005 0.000 1.107 23 S CB 0.000 63.202 63.200 0.003 0.000 0.593 23 S HN 0.000 8.313 8.310 0.005 0.000 0.517