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 1mpv_1_A DATA FIRST_RESID 23 DATA SEQUENCE cHWDLLVRHW Vc 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 23 c HA 0.000 4.658 4.570 0.147 0.000 0.325 23 c C 0.000 174.353 174.090 0.438 0.000 1.270 23 c CA 0.000 56.452 56.329 0.204 0.000 1.963 23 c CB 0.000 42.545 42.510 0.059 0.000 2.134 24 H N 0.249 119.540 119.070 0.369 0.000 2.492 24 H HA 0.385 5.242 4.556 0.501 0.000 0.345 24 H C -1.326 174.123 175.328 0.202 0.000 1.136 24 H CA -1.677 54.581 56.048 0.348 0.000 1.202 24 H CB 2.231 32.085 29.762 0.154 0.000 1.524 24 H HN 0.409 8.655 8.280 -0.056 0.000 0.506 25 W N 5.836 126.962 121.300 -0.289 0.000 2.485 25 W HA -0.013 4.123 4.660 -1.087 -0.129 0.315 25 W C -1.182 175.148 176.519 -0.315 0.000 1.304 25 W CA -0.174 56.706 57.345 -0.775 0.000 1.345 25 W CB 0.161 28.980 29.460 -1.070 0.000 1.368 25 W HN 0.558 8.879 8.180 0.234 0.000 0.497 26 D N 8.834 128.773 120.400 -0.768 0.000 2.422 26 D HA 0.091 4.567 4.640 -0.273 0.000 0.227 26 D C 0.324 176.087 176.300 -0.896 0.000 1.190 26 D CA -1.195 52.475 54.000 -0.550 0.000 0.905 26 D CB 0.419 41.026 40.800 -0.321 0.000 1.034 26 D HN 0.345 8.165 8.370 -0.918 0.000 0.507 27 L N 0.690 121.505 121.223 -0.679 0.000 2.362 27 L HA -0.131 3.819 4.340 -0.649 0.000 0.219 27 L C -0.507 176.221 176.870 -0.236 0.000 1.134 27 L CA 2.441 57.035 54.840 -0.410 0.000 0.807 27 L CB -0.386 41.697 42.059 0.040 0.000 0.927 27 L HN -0.227 7.771 8.230 -0.387 0.000 0.447 28 L N -1.924 119.176 121.223 -0.205 0.000 1.994 28 L HA -0.228 4.057 4.340 -0.091 0.000 0.208 28 L C 1.058 177.830 176.870 -0.163 0.000 1.071 28 L CA 2.425 57.186 54.840 -0.132 0.000 0.745 28 L CB -0.271 41.732 42.059 -0.093 0.000 0.892 28 L HN -0.832 7.214 8.230 -0.221 0.052 0.431 29 V N -3.124 116.652 119.914 -0.230 0.000 2.725 29 V HA -0.194 3.781 4.120 -0.242 0.000 0.247 29 V C -0.198 175.684 176.094 -0.354 0.000 1.058 29 V CA 0.865 62.978 62.300 -0.311 0.000 1.080 29 V CB 0.987 32.517 31.823 -0.488 0.000 0.713 29 V HN -0.381 8.003 8.190 -0.224 -0.328 0.465 30 R N -4.477 115.738 120.500 -0.474 0.000 3.025 30 R HA -0.329 3.390 4.340 -1.129 -0.056 0.266 30 R C -1.659 174.186 176.300 -0.758 0.000 1.060 30 R CA 0.492 56.203 56.100 -0.648 0.000 0.690 30 R CB -3.087 27.148 30.300 -0.108 0.000 1.322 30 R HN -0.039 7.923 8.270 -0.514 0.000 0.382 31 H N -6.811 111.502 119.070 -1.262 0.000 2.990 31 H HA 0.278 4.628 4.556 -0.343 0.000 0.336 31 H C -2.104 172.815 175.328 -0.682 0.000 1.306 31 H CA -2.539 53.100 56.048 -0.682 0.000 1.118 31 H CB 2.467 32.078 29.762 -0.252 0.000 1.856 31 H HN -0.114 7.541 8.280 -1.041 0.000 0.538 32 W N -0.330 120.906 121.300 -0.106 0.000 2.358 32 W HA 0.066 4.807 4.660 -0.096 -0.139 0.307 32 W C -0.078 176.158 176.519 -0.471 0.000 1.203 32 W CA -0.065 57.192 57.345 -0.148 0.000 1.279 32 W CB 0.551 30.049 29.460 0.063 0.000 1.264 32 W HN 0.260 8.623 8.180 0.306 0.000 0.474 33 V N 6.910 126.527 119.914 -0.495 0.000 2.334 33 V HA 0.171 4.011 4.120 -0.467 0.000 0.267 33 V C -0.927 174.972 176.094 -0.325 0.000 1.040 33 V CA -0.431 61.530 62.300 -0.564 0.000 0.866 33 V CB 0.181 31.551 31.823 -0.754 0.000 1.019 33 V HN 0.794 8.640 8.190 -0.574 0.000 0.468 34 c N 0.000 118.538 118.600 -0.103 0.000 2.653 34 c HA 0.000 4.690 4.570 0.056 -0.086 0.325 34 c CA 0.000 56.334 56.329 0.008 0.000 1.963 34 c CB 0.000 42.518 42.510 0.014 0.000 2.134 34 c HN 0.000 8.167 8.230 -0.105 0.000 0.568