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 1dxp_1_D DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LS 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 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G C 0.000 174.900 174.900 -0.000 0.000 0.946 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 222 S N 0.130 115.830 115.700 -0.000 0.000 2.584 222 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 222 S C 0.916 175.516 174.600 -0.000 0.000 1.311 222 S CA -0.524 57.676 58.200 -0.000 0.000 1.034 222 S CB 1.553 64.753 63.200 -0.000 0.000 0.939 222 S HN 0.670 8.980 8.310 -0.000 0.000 0.513 223 V N 3.602 123.516 119.914 -0.000 0.000 2.673 223 V HA 0.102 4.222 4.120 -0.000 0.000 0.303 223 V C 0.016 176.110 176.094 -0.000 0.000 1.046 223 V CA 0.022 62.322 62.300 -0.000 0.000 1.126 223 V CB 0.675 32.498 31.823 -0.000 0.000 0.934 223 V HN 0.615 8.805 8.190 -0.000 0.000 0.487 224 V N 6.326 126.240 119.914 -0.000 0.000 2.448 224 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 224 V C 0.036 176.130 176.094 -0.000 0.000 1.025 224 V CA -0.638 61.662 62.300 -0.000 0.000 0.859 224 V CB 1.649 33.472 31.823 -0.000 0.000 0.988 224 V HN 0.650 8.840 8.190 -0.000 0.000 0.431 225 I N 5.186 125.756 120.570 -0.000 0.000 2.578 225 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 225 I C 0.947 177.064 176.117 -0.000 0.000 1.126 225 I CA 0.403 61.703 61.300 -0.000 0.000 1.380 225 I CB 1.074 39.075 38.000 -0.000 0.000 1.408 225 I HN 0.652 8.862 8.210 -0.000 0.000 0.532 226 V N 3.383 123.297 119.914 -0.000 0.000 3.214 226 V HA 0.752 4.872 4.120 -0.000 0.000 0.330 226 V C 0.466 176.560 176.094 -0.000 0.000 1.403 226 V CA 0.376 62.676 62.300 -0.000 0.000 1.143 226 V CB -0.395 31.428 31.823 -0.000 0.000 1.098 226 V HN 0.892 9.082 8.190 -0.000 0.000 0.463 227 G N 0.579 109.379 108.800 -0.000 0.000 2.337 227 G HA2 0.501 4.461 3.960 -0.000 0.000 0.298 227 G HA3 0.501 4.461 3.960 -0.000 0.000 0.298 227 G C -1.441 173.459 174.900 -0.000 0.000 1.335 227 G CA -0.450 44.650 45.100 -0.000 0.000 0.875 227 G HN 0.799 9.089 8.290 -0.000 0.000 0.579 228 R N -0.704 119.796 120.500 -0.000 0.000 2.739 228 R HA 0.730 5.070 4.340 -0.000 0.000 0.271 228 R C -1.812 174.488 176.300 -0.000 0.000 1.010 228 R CA -0.976 55.124 56.100 -0.000 0.000 0.897 228 R CB 0.869 31.169 30.300 -0.000 0.000 1.236 228 R HN 0.685 8.955 8.270 -0.000 0.000 0.466 229 I N 2.461 123.031 120.570 -0.000 0.000 2.406 229 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 229 I C -0.007 176.110 176.117 -0.000 0.000 0.999 229 I CA -1.062 60.238 61.300 -0.000 0.000 1.124 229 I CB 1.845 39.844 38.000 -0.000 0.000 1.289 229 I HN 0.351 8.561 8.210 -0.000 0.000 0.441 230 I N 6.731 127.301 120.570 -0.000 0.000 2.321 230 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 230 I C -0.380 175.737 176.117 -0.000 0.000 0.998 230 I CA -0.697 60.603 61.300 -0.000 0.000 1.227 230 I CB 1.462 39.462 38.000 -0.000 0.000 1.368 230 I HN 0.276 8.486 8.210 -0.000 0.000 0.466 231 L N 6.291 127.514 121.223 -0.000 0.000 2.334 231 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 231 L C 0.360 177.230 176.870 -0.000 0.000 1.075 231 L CA 0.353 55.193 54.840 -0.000 0.000 0.804 231 L CB 1.458 43.517 42.059 -0.000 0.000 1.174 231 L HN 0.800 9.030 8.230 -0.000 0.000 0.438 232 S N 0.000 115.700 115.700 -0.000 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.517