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 1tmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcAEGFAPIP GEPHRcQLF 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 V HA 0.000 4.138 4.120 0.030 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.310 62.300 0.018 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 c N 0.179 118.772 118.600 -0.012 0.000 3.592 2 c HA 0.264 4.786 4.570 -0.079 0.000 0.297 2 c C -1.924 172.096 174.090 -0.117 0.000 5.433 2 c CA -0.506 55.789 56.329 -0.056 0.000 1.488 2 c CB 0.438 42.959 42.510 0.019 0.000 6.117 2 c HN 0.037 8.259 8.230 -0.014 0.000 0.441 3 A N 1.022 123.742 122.820 -0.167 0.000 2.423 3 A HA 0.330 4.558 4.320 -0.152 0.000 0.304 3 A C -1.856 175.734 177.584 0.010 0.000 1.104 3 A CA -0.390 51.530 52.037 -0.196 0.000 0.757 3 A CB 2.129 20.815 19.000 -0.524 0.000 1.313 3 A HN -0.037 8.045 8.150 -0.114 0.000 0.423 4 E N 0.873 121.062 120.200 -0.019 0.000 2.271 4 E HA -0.342 3.884 4.350 -0.207 0.000 0.255 4 E C 0.488 177.133 176.600 0.075 0.000 1.177 4 E CA 1.730 58.096 56.400 -0.056 0.000 0.946 4 E CB -0.799 28.867 29.700 -0.056 0.000 1.009 4 E HN 0.370 8.697 8.360 -0.055 0.000 0.451 5 G N 2.235 110.985 108.800 -0.084 0.000 2.155 5 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.130 5 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.130 5 G C -1.852 172.881 174.900 -0.279 0.000 1.027 5 G CA -0.227 44.839 45.100 -0.057 0.000 0.705 5 G HN -0.085 7.959 8.290 -0.409 0.000 0.496 6 F N -0.729 119.173 119.950 -0.080 0.000 2.706 6 F HA 0.105 4.838 4.527 0.129 -0.128 0.328 6 F C -2.201 173.691 175.800 0.155 0.000 1.123 6 F CA -1.544 56.493 58.000 0.062 0.000 0.978 6 F CB 3.356 42.353 39.000 -0.005 0.000 1.404 6 F HN -0.636 7.652 8.300 -0.019 0.000 0.497 7 A N -0.440 122.555 122.820 0.292 0.000 2.481 7 A HA 0.218 4.660 4.320 0.204 0.000 0.295 7 A C -3.115 174.551 177.584 0.137 0.000 0.986 7 A CA -0.634 51.536 52.037 0.222 0.000 0.617 7 A CB 0.251 19.418 19.000 0.278 0.000 1.364 7 A HN 0.134 8.471 8.150 0.312 0.000 0.452 8 P HA -0.077 4.376 4.420 0.056 0.000 0.273 8 P C -1.398 175.920 177.300 0.031 0.000 1.252 8 P CA -0.138 62.996 63.100 0.057 0.000 0.809 8 P CB 0.675 32.404 31.700 0.049 0.000 1.017 9 I N -1.534 119.033 120.570 -0.005 0.000 2.562 9 I HA 0.268 4.432 4.170 -0.011 0.000 0.301 9 I C -1.715 174.386 176.117 -0.027 0.000 1.003 9 I CA -2.925 58.359 61.300 -0.026 0.000 1.127 9 I CB 1.692 39.659 38.000 -0.055 0.000 1.304 9 I HN -0.114 8.088 8.210 -0.013 0.000 0.446 10 P HA -0.069 4.345 4.420 -0.010 0.000 0.263 10 P C -0.353 176.937 177.300 -0.016 0.000 1.276 10 P CA 0.729 63.819 63.100 -0.016 0.000 0.986 10 P CB -0.960 30.730 31.700 -0.016 0.000 1.105 11 G N 5.051 113.846 108.800 -0.008 0.000 2.217 11 G HA2 -0.298 3.669 3.960 0.013 0.000 0.246 11 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 11 G C -1.002 173.897 174.900 -0.001 0.000 0.990 11 G CA -0.114 44.986 45.100 0.002 0.000 0.627 11 G HN 0.259 8.547 8.290 -0.004 0.000 0.522 12 E N 0.211 120.380 120.200 -0.051 0.000 2.518 12 E HA 0.294 4.623 4.350 -0.034 0.000 0.240 12 E C -2.427 174.039 176.600 -0.223 0.000 0.996 12 E CA -3.501 52.800 56.400 -0.164 0.000 0.768 12 E CB 0.915 30.438 29.700 -0.295 0.000 1.329 12 E HN -0.625 7.609 8.360 -0.052 0.095 0.408 13 P HA 0.232 4.656 4.420 0.007 0.000 0.236 13 P C -1.516 175.872 177.300 0.147 0.000 1.709 13 P CA 0.009 63.146 63.100 0.063 0.000 0.942 13 P CB -0.488 31.273 31.700 0.102 0.000 1.615 14 H N -2.230 116.855 119.070 0.025 0.000 2.615 14 H HA 0.186 4.754 4.556 0.021 0.000 0.275 14 H C 0.103 175.447 175.328 0.028 0.000 0.981 14 H CA 0.236 56.297 56.048 0.023 0.000 1.252 14 H CB 0.633 30.405 29.762 0.016 0.000 1.447 14 H HN -0.047 7.797 8.280 -0.573 0.092 0.498 15 R N -1.248 119.235 120.500 -0.028 0.000 2.939 15 R HA 0.390 4.755 4.340 0.043 0.000 0.254 15 R C -1.516 174.802 176.300 0.031 0.000 1.123 15 R CA -1.446 54.660 56.100 0.010 0.000 1.020 15 R CB 0.633 30.933 30.300 -0.000 0.000 1.206 15 R HN -0.412 7.739 8.270 -0.199 0.000 0.491 16 c N -2.349 116.304 118.600 0.089 0.000 2.566 16 c HA 0.751 5.611 4.570 0.147 -0.201 0.401 16 c C -0.800 173.392 174.090 0.170 0.000 2.232 16 c CA -1.780 54.659 56.329 0.182 0.000 1.808 16 c CB 1.113 43.818 42.510 0.326 0.000 2.068 16 c HN 0.418 8.696 8.230 0.080 0.000 0.441 17 Q N -1.568 118.354 119.800 0.204 0.000 2.257 17 Q HA 0.136 4.512 4.340 0.060 0.000 0.423 17 Q C -1.973 173.880 176.000 -0.244 0.000 0.482 17 Q CA -0.194 55.627 55.803 0.031 0.000 1.035 17 Q CB 0.889 29.626 28.738 -0.002 0.000 0.805 17 Q HN 0.161 8.625 8.270 0.324 0.000 0.382 18 L N -0.893 120.174 121.223 -0.260 0.000 2.416 18 L HA 0.477 4.457 4.340 -0.791 -0.115 0.263 18 L C 0.309 177.071 176.870 -0.180 0.000 1.065 18 L CA -0.400 54.208 54.840 -0.387 0.000 0.798 18 L CB 0.971 42.897 42.059 -0.222 0.000 1.267 18 L HN -0.046 8.104 8.230 -0.133 0.000 0.467 19 F N 0.000 119.768 119.950 -0.304 0.000 2.286 19 F HA 0.000 4.460 4.527 -0.111 0.000 0.279 19 F CA 0.000 57.910 58.000 -0.150 0.000 1.383 19 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 19 F HN 0.000 8.237 8.300 -0.105 0.000 0.574