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 1vit_1_I DATA FIRST_RESID 51 DATA SEQUENCE HNDGDFEEIP EEYLQ 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 51 H HA 0.000 nan 4.556 nan 0.000 0.296 51 H C 0.000 175.347 175.328 0.032 0.000 0.993 51 H CA 0.000 56.065 56.048 0.028 0.000 1.023 51 H CB 0.000 29.776 29.762 0.024 0.000 1.292 52 N N 0.327 119.112 118.700 0.142 0.000 3.614 52 N HA 0.158 4.898 4.740 -0.000 0.000 0.341 52 N C -1.383 174.202 175.510 0.125 0.000 1.567 52 N CA -0.281 52.832 53.050 0.104 0.000 0.641 52 N CB 2.183 40.729 38.487 0.099 0.000 2.734 52 N HN -0.031 nan 8.380 nan 0.000 0.604 53 D N -1.074 119.399 120.400 0.121 0.000 2.970 53 D HA 0.498 5.138 4.640 -0.000 0.000 0.230 53 D C -1.415 174.957 176.300 0.119 0.000 1.276 53 D CA -0.200 53.896 54.000 0.161 0.000 0.910 53 D CB 1.613 42.496 40.800 0.138 0.000 1.590 53 D HN 0.579 nan 8.370 nan 0.000 0.551 54 G N 2.661 111.535 108.800 0.124 0.000 3.712 54 G HA2 0.345 4.304 3.960 -0.000 0.000 0.327 54 G HA3 0.345 4.304 3.960 -0.000 0.000 0.327 54 G C -0.757 174.140 174.900 -0.006 0.000 1.566 54 G CA -0.793 44.321 45.100 0.023 0.000 0.953 54 G HN 0.435 nan 8.290 nan 0.000 0.488 55 D N 0.620 121.066 120.400 0.076 0.000 2.994 55 D HA -0.187 4.452 4.640 -0.000 0.000 0.132 55 D C -0.220 176.097 176.300 0.029 0.000 0.958 55 D CA 1.490 55.562 54.000 0.120 0.000 0.548 55 D CB 0.479 41.319 40.800 0.066 0.000 0.979 55 D HN 0.185 nan 8.370 nan 0.000 0.428 56 F N 0.440 120.396 119.950 0.011 0.000 2.480 56 F HA 0.225 4.752 4.527 -0.000 0.000 0.329 56 F C 1.178 176.987 175.800 0.014 0.000 1.091 56 F CA -0.802 57.205 58.000 0.013 0.000 0.972 56 F CB 1.291 40.300 39.000 0.014 0.000 1.150 56 F HN 0.145 nan 8.300 nan 0.000 0.467 57 E N 2.090 122.386 120.200 0.161 0.000 2.374 57 E HA 0.059 4.409 4.350 -0.000 0.000 0.260 57 E C -0.247 176.420 176.600 0.111 0.000 1.101 57 E CA -0.559 55.901 56.400 0.100 0.000 0.907 57 E CB 0.643 30.377 29.700 0.055 0.000 1.014 57 E HN 0.653 nan 8.360 nan 0.000 0.427 58 E N 3.124 123.366 120.200 0.070 0.000 2.534 58 E HA -0.072 4.278 4.350 -0.000 0.000 0.264 58 E C -0.195 176.442 176.600 0.061 0.000 0.981 58 E CA 0.476 56.908 56.400 0.053 0.000 0.948 58 E CB 0.101 29.817 29.700 0.026 0.000 0.934 58 E HN 0.429 nan 8.360 nan 0.000 0.459 59 I N -1.357 119.244 120.570 0.051 0.000 2.730 59 I HA 0.439 4.609 4.170 -0.000 0.000 0.298 59 I C -2.694 173.375 176.117 -0.080 0.000 1.089 59 I CA -3.324 58.020 61.300 0.073 0.000 1.041 59 I CB 2.203 40.321 38.000 0.195 0.000 1.235 59 I HN 0.159 nan 8.210 nan 0.000 0.423 60 P HA 0.021 nan 4.420 nan 0.000 0.254 60 P C 0.003 176.817 177.300 -0.810 0.000 1.186 60 P CA 0.131 62.938 63.100 -0.489 0.000 0.868 60 P CB 0.206 31.609 31.700 -0.496 0.000 0.856 61 E N 1.639 121.603 120.200 -0.394 0.000 2.445 61 E HA -0.168 4.182 4.350 -0.000 0.000 0.204 61 E C -0.232 176.225 176.600 -0.238 0.000 1.194 61 E CA 0.491 56.725 56.400 -0.278 0.000 0.950 61 E CB -0.355 29.269 29.700 -0.126 0.000 0.976 61 E HN 0.456 nan 8.360 nan 0.000 0.519 62 E N -0.348 119.633 120.200 -0.364 0.000 2.394 62 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 62 E C -0.109 176.544 176.600 0.088 0.000 1.044 62 E CA 0.029 56.359 56.400 -0.117 0.000 0.939 62 E CB -0.157 29.500 29.700 -0.073 0.000 1.089 62 E HN 0.384 nan 8.360 nan 0.000 0.456 63 Y N -0.425 119.870 120.300 -0.007 0.000 2.559 63 Y HA 0.293 4.843 4.550 -0.000 0.000 0.279 63 Y C 1.546 177.438 175.900 -0.014 0.000 1.117 63 Y CA -0.284 57.809 58.100 -0.011 0.000 1.263 63 Y CB -0.169 38.284 38.460 -0.012 0.000 1.230 63 Y HN 0.011 nan 8.280 nan 0.000 0.528 64 L N -0.549 120.742 121.223 0.113 0.000 2.270 64 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 64 L C 0.776 177.660 176.870 0.023 0.000 1.104 64 L CA 0.720 55.589 54.840 0.049 0.000 0.804 64 L CB 0.029 42.097 42.059 0.015 0.000 0.937 64 L HN 0.137 nan 8.230 nan 0.000 0.450 65 Q N 0.000 119.808 119.800 0.013 0.000 0.000 65 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 65 Q CA 0.000 55.806 55.803 0.006 0.000 0.000 65 Q CB 0.000 28.732 28.738 -0.009 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000