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 2vt1_1_A DATA FIRST_RESID 237 DATA SEQUENCE IEILSEQTKS DIRNSKLVVM N 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 237 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 237 I C 0.000 176.117 176.117 -0.000 0.000 1.063 237 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 237 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 238 E N 5.624 125.824 120.200 -0.000 0.000 2.158 238 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 238 E C 0.277 176.877 176.600 -0.000 0.000 0.911 238 E CA -0.442 55.958 56.400 -0.000 0.000 0.767 238 E CB 1.353 31.053 29.700 -0.000 0.000 1.120 238 E HN 0.410 8.770 8.360 -0.000 0.000 0.405 239 I N 3.526 124.096 120.570 -0.000 0.000 2.731 239 I HA 0.081 4.251 4.170 -0.000 0.000 0.260 239 I C 0.637 176.754 176.117 -0.000 0.000 1.138 239 I CA 0.506 61.806 61.300 -0.000 0.000 1.461 239 I CB -0.449 37.551 38.000 -0.000 0.000 1.128 239 I HN 0.467 8.677 8.210 -0.000 0.000 0.438 240 L N 1.384 122.607 121.223 -0.000 0.000 2.325 240 L HA 0.283 4.623 4.340 -0.000 0.000 0.279 240 L C 0.822 177.692 176.870 -0.000 0.000 1.054 240 L CA -0.433 54.407 54.840 -0.000 0.000 0.804 240 L CB 1.565 43.624 42.059 -0.000 0.000 1.200 240 L HN 0.133 8.363 8.230 -0.000 0.000 0.436 241 S N 0.263 115.963 115.700 -0.000 0.000 2.624 241 S HA 0.069 4.539 4.470 -0.000 0.000 0.263 241 S C 0.832 175.432 174.600 -0.000 0.000 1.287 241 S CA -0.442 57.758 58.200 -0.000 0.000 0.990 241 S CB 1.515 64.715 63.200 -0.000 0.000 0.950 241 S HN 0.665 8.975 8.310 -0.000 0.000 0.561 242 E N 0.499 120.699 120.200 -0.000 0.000 2.118 242 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 242 E C 2.024 178.624 176.600 -0.000 0.000 0.992 242 E CA 1.683 58.083 56.400 -0.000 0.000 0.804 242 E CB -0.473 29.227 29.700 -0.000 0.000 0.741 242 E HN 0.788 9.148 8.360 -0.000 0.000 0.458 243 Q N -0.555 119.245 119.800 -0.000 0.000 2.119 243 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 243 Q C 1.993 177.993 176.000 -0.000 0.000 0.972 243 Q CA 2.186 57.989 55.803 -0.000 0.000 0.847 243 Q CB -0.571 28.167 28.738 -0.000 0.000 0.903 243 Q HN 0.275 8.545 8.270 -0.000 0.000 0.433 244 T N 0.429 114.983 114.554 -0.000 0.000 2.821 244 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 244 T C 1.475 176.175 174.700 -0.000 0.000 1.046 244 T CA 1.319 63.419 62.100 -0.000 0.000 1.139 244 T CB -0.078 68.790 68.868 -0.000 0.000 0.871 244 T HN 0.307 8.547 8.240 -0.000 0.000 0.454 245 K N 0.982 121.382 120.400 -0.000 0.000 2.057 245 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 245 K C 2.753 179.353 176.600 -0.000 0.000 1.049 245 K CA 1.356 57.643 56.287 -0.000 0.000 0.931 245 K CB -0.297 32.203 32.500 -0.000 0.000 0.714 245 K HN 0.200 8.450 8.250 -0.000 0.000 0.440 246 S N 1.272 116.972 115.700 -0.000 0.000 2.368 246 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 246 S C 1.447 176.047 174.600 -0.000 0.000 1.030 246 S CA 1.658 59.858 58.200 -0.000 0.000 0.999 246 S CB -0.262 62.938 63.200 -0.000 0.000 0.844 246 S HN 0.181 8.491 8.310 -0.000 0.000 0.459 247 D N 1.293 121.693 120.400 -0.000 0.000 2.123 247 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 247 D C 1.880 178.180 176.300 -0.000 0.000 0.992 247 D CA 1.259 55.259 54.000 -0.000 0.000 0.833 247 D CB -0.445 40.355 40.800 -0.000 0.000 0.954 247 D HN 0.485 8.855 8.370 -0.000 0.000 0.455 248 I N 0.567 121.137 120.570 -0.000 0.000 2.179 248 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 248 I C 2.468 178.585 176.117 -0.000 0.000 1.088 248 I CA 1.036 62.336 61.300 -0.000 0.000 1.357 248 I CB -0.180 37.820 38.000 -0.000 0.000 1.051 248 I HN -0.094 8.116 8.210 -0.000 0.000 0.409 249 R N 0.639 121.139 120.500 -0.000 0.000 2.152 249 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 249 R C 1.375 177.675 176.300 -0.000 0.000 1.117 249 R CA 0.947 57.047 56.100 -0.000 0.000 0.981 249 R CB -0.338 29.962 30.300 -0.000 0.000 0.870 249 R HN 0.470 8.740 8.270 -0.000 0.000 0.451 250 N N 0.305 119.005 118.700 -0.000 0.000 2.270 250 N HA 0.059 4.799 4.740 -0.000 0.000 0.198 250 N C -0.466 175.044 175.510 -0.000 0.000 1.117 250 N CA 0.138 53.188 53.050 -0.000 0.000 0.845 250 N CB 0.749 39.236 38.487 -0.000 0.000 0.980 250 N HN 0.003 8.383 8.380 -0.000 0.000 0.486 251 S N 0.132 115.832 115.700 -0.000 0.000 2.651 251 S HA 0.317 4.787 4.470 -0.000 0.000 0.291 251 S C 1.142 175.742 174.600 -0.000 0.000 1.141 251 S CA -0.587 57.613 58.200 -0.000 0.000 1.027 251 S CB 2.173 65.373 63.200 -0.000 0.000 1.043 251 S HN 0.006 8.316 8.310 -0.000 0.000 0.530 252 K N 0.364 120.764 120.400 -0.000 0.000 2.211 252 K HA 0.244 4.564 4.320 -0.000 0.000 0.201 252 K C 0.579 177.179 176.600 -0.000 0.000 1.052 252 K CA 0.730 57.017 56.287 -0.000 0.000 0.973 252 K CB -0.521 31.979 32.500 -0.000 0.000 0.766 252 K HN 0.687 8.937 8.250 -0.000 0.000 0.466 253 L N -4.023 117.200 121.223 -0.000 0.000 2.720 253 L HA 0.568 4.908 4.340 -0.000 0.000 0.261 253 L C -0.974 175.896 176.870 -0.000 0.000 1.046 253 L CA -1.231 53.609 54.840 -0.000 0.000 0.886 253 L CB 1.939 43.998 42.059 -0.000 0.000 1.493 253 L HN -0.402 7.828 8.230 -0.000 0.000 0.407 254 V N 1.551 121.465 119.914 -0.000 0.000 2.448 254 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 254 V C -0.115 175.979 176.094 -0.000 0.000 1.025 254 V CA -0.557 61.742 62.300 -0.000 0.000 0.859 254 V CB 1.868 33.691 31.823 -0.000 0.000 0.988 254 V HN 0.553 8.743 8.190 -0.000 0.000 0.431 255 V N 6.930 126.844 119.914 -0.000 0.000 2.465 255 V HA 0.552 4.672 4.120 -0.000 0.000 0.279 255 V C 0.122 176.216 176.094 -0.000 0.000 1.045 255 V CA -0.268 62.032 62.300 -0.000 0.000 0.938 255 V CB 1.227 33.050 31.823 -0.000 0.000 0.986 255 V HN 0.935 9.125 8.190 -0.000 0.000 0.467 256 M N 3.694 123.294 119.600 -0.000 0.000 2.644 256 M HA 0.671 5.151 4.480 -0.000 0.000 0.304 256 M C -0.554 175.746 176.300 -0.000 0.000 1.215 256 M CA -0.929 54.371 55.300 -0.000 0.000 0.871 256 M CB 1.929 34.529 32.600 -0.000 0.000 1.740 256 M HN 0.578 8.868 8.290 -0.000 0.000 0.464 257 N N 0.000 118.700 118.700 -0.000 0.000 1.763 257 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 257 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 257 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 257 N HN 0.000 8.380 8.380 -0.000 0.000 0.667