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 2jnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEAIPcSIPP cFAFNKPFVF 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 L HA 0.000 4.365 4.340 0.042 0.000 0.249 1 L C 0.000 176.924 176.870 0.090 0.000 1.165 1 L CA 0.000 54.868 54.840 0.046 0.000 0.813 1 L CB 0.000 42.085 42.059 0.044 0.000 0.961 2 E N 0.074 120.337 120.200 0.104 0.000 2.076 2 E HA -0.171 4.344 4.350 0.274 0.000 0.190 2 E C 2.115 178.821 176.600 0.177 0.000 0.979 2 E CA 1.384 57.894 56.400 0.182 0.000 0.807 2 E CB 0.010 29.794 29.700 0.140 0.000 0.761 2 E HN 0.185 8.590 8.360 0.075 0.000 0.454 3 A N -0.456 122.410 122.820 0.076 0.000 1.873 3 A HA -0.179 4.163 4.320 0.038 0.000 0.218 3 A C 0.024 177.565 177.584 -0.073 0.000 1.193 3 A CA 2.041 54.088 52.037 0.016 0.000 0.629 3 A CB 0.154 19.154 19.000 0.000 0.000 0.826 3 A HN -0.163 8.023 8.150 0.061 0.000 0.447 4 I N -3.141 117.383 120.570 -0.077 0.000 2.675 4 I HA 0.225 4.246 4.170 -0.248 0.000 0.284 4 I C -2.517 173.542 176.117 -0.096 0.000 1.285 4 I CA -2.461 58.754 61.300 -0.142 0.000 1.079 4 I CB 2.279 40.196 38.000 -0.138 0.000 1.318 4 I HN -0.658 7.535 8.210 -0.028 0.000 0.439 5 P HA 0.312 4.731 4.420 -0.003 0.000 0.249 5 P C -1.588 175.682 177.300 -0.051 0.000 1.593 5 P CA 0.086 63.166 63.100 -0.033 0.000 0.896 5 P CB -0.994 30.720 31.700 0.023 0.000 1.581 6 c N -2.586 115.965 118.600 -0.082 0.000 3.427 6 c HA 0.020 4.551 4.570 -0.065 0.000 0.116 6 c C -0.233 173.799 174.090 -0.097 0.000 2.712 6 c CA 0.267 56.540 56.329 -0.094 0.000 0.807 6 c CB 1.406 43.829 42.510 -0.146 0.000 1.572 6 c HN -0.747 7.346 8.230 -0.099 0.078 0.637 7 S N -1.066 114.554 115.700 -0.132 0.000 1.405 7 S HA -0.336 4.059 4.470 -0.126 0.000 0.247 7 S C 0.182 174.717 174.600 -0.110 0.000 0.689 7 S CA 2.304 60.437 58.200 -0.112 0.000 1.172 7 S CB -1.157 61.998 63.200 -0.076 0.000 1.331 7 S HN 0.381 8.586 8.310 -0.176 0.000 0.501 8 I N 0.443 120.957 120.570 -0.094 0.000 3.284 8 I HA 0.123 4.250 4.170 -0.072 0.000 0.231 8 I C -1.671 174.387 176.117 -0.098 0.000 1.041 8 I CA -0.491 60.762 61.300 -0.079 0.000 1.478 8 I CB -0.459 37.510 38.000 -0.052 0.000 1.340 8 I HN -0.123 7.950 8.210 -0.088 0.084 0.449 9 P HA 0.083 4.466 4.420 -0.062 0.000 0.270 9 P C -2.285 174.928 177.300 -0.144 0.000 1.227 9 P CA -1.269 61.776 63.100 -0.090 0.000 0.788 9 P CB -0.469 31.184 31.700 -0.078 0.000 0.926 10 P HA -0.087 4.165 4.420 -0.279 0.000 0.263 10 P C -1.517 175.576 177.300 -0.345 0.000 1.345 10 P CA 0.158 63.148 63.100 -0.183 0.000 1.119 10 P CB -0.997 30.749 31.700 0.077 0.000 1.363 11 c N 1.737 119.930 118.600 -0.679 0.000 2.562 11 c HA 0.053 4.456 4.570 -0.278 0.000 0.332 11 c C -1.255 172.243 174.090 -0.986 0.000 1.201 11 c CA -0.378 55.617 56.329 -0.558 0.000 1.803 11 c CB 3.131 45.439 42.510 -0.337 0.000 2.328 11 c HN -0.170 7.644 8.230 -0.693 0.000 0.500 12 F N 0.842 120.713 119.950 -0.131 0.000 2.577 12 F HA 0.112 4.562 4.527 -0.129 0.000 0.359 12 F C -0.146 175.521 175.800 -0.223 0.000 1.535 12 F CA 0.314 58.231 58.000 -0.138 0.000 1.093 12 F CB 1.301 40.243 39.000 -0.096 0.000 1.613 12 F HN 0.161 8.629 8.300 -0.034 -0.189 0.558 13 A N 1.720 124.363 122.820 -0.294 0.000 2.169 13 A HA -0.321 3.572 4.320 -0.710 0.000 0.222 13 A C -1.688 175.124 177.584 -1.288 0.000 0.622 13 A CA 1.080 52.650 52.037 -0.779 0.000 1.238 13 A CB -0.774 17.819 19.000 -0.679 0.000 1.378 13 A HN 0.354 8.323 8.150 -0.302 0.000 0.701 14 F N -1.451 118.519 119.950 0.033 0.000 2.548 14 F HA 0.119 4.657 4.527 0.019 0.000 0.379 14 F C -0.246 175.565 175.800 0.019 0.000 1.380 14 F CA -0.519 57.496 58.000 0.025 0.000 1.095 14 F CB 0.280 39.297 39.000 0.028 0.000 1.270 14 F HN -0.217 7.960 8.300 -0.116 0.053 0.509 15 N N 0.597 119.333 118.700 0.059 0.000 2.418 15 N HA -0.047 4.721 4.740 0.046 0.000 0.199 15 N C -0.357 175.110 175.510 -0.073 0.000 1.044 15 N CA 0.369 53.428 53.050 0.014 0.000 0.943 15 N CB 0.327 38.813 38.487 -0.002 0.000 1.154 15 N HN -0.279 8.093 8.380 -0.013 0.000 0.467 16 K N -0.640 119.672 120.400 -0.147 0.000 4.418 16 K HA -0.291 3.884 4.320 -0.241 0.000 0.285 16 K C -2.142 174.023 176.600 -0.725 0.000 0.874 16 K CA -0.035 56.084 56.287 -0.279 0.000 0.844 16 K CB -1.113 31.342 32.500 -0.074 0.000 1.691 16 K HN -0.234 7.939 8.250 -0.128 0.000 0.433 17 P HA -0.130 4.113 4.420 -0.294 0.000 0.267 17 P C -1.396 175.398 177.300 -0.843 0.000 1.201 17 P CA 0.218 63.022 63.100 -0.495 0.000 0.775 17 P CB 0.618 32.215 31.700 -0.171 0.000 0.854 18 F N 0.904 120.903 119.950 0.082 0.000 3.282 18 F HA 0.207 4.774 4.527 0.067 0.000 0.398 18 F C -0.762 175.088 175.800 0.082 0.000 1.205 18 F CA -0.083 57.960 58.000 0.071 0.000 1.273 18 F CB 1.085 40.116 39.000 0.052 0.000 2.153 18 F HN -0.220 8.055 8.300 -0.041 0.000 0.680 19 V N 3.760 123.799 119.914 0.208 0.000 3.087 19 V HA 0.312 4.403 4.120 0.094 0.085 0.306 19 V C -0.978 175.262 176.094 0.244 0.000 1.187 19 V CA 0.023 62.426 62.300 0.171 0.000 0.999 19 V CB 2.190 34.107 31.823 0.156 0.000 1.049 19 V HN 0.076 8.386 8.190 0.200 0.000 0.431 20 F N 0.000 119.943 119.950 -0.012 0.000 0.000 20 F HA 0.000 4.532 4.527 0.009 0.000 0.000 20 F CA 0.000 57.998 58.000 -0.003 0.000 0.000 20 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 20 F HN 0.000 8.393 8.300 0.155 0.000 0.000