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 1rpq_1_Z DATA FIRST_RESID 1 DATA SEQUENCE VQcPHFcYEL DYELcPDVcY V 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 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 Q N 5.223 125.024 119.800 0.001 0.000 2.368 2 Q HA 0.551 4.891 4.340 0.000 0.000 0.237 2 Q C -0.481 175.514 176.000 -0.008 0.000 0.987 2 Q CA -0.179 55.636 55.803 0.020 0.000 0.896 2 Q CB 1.392 30.150 28.738 0.033 0.000 1.241 2 Q HN 0.798 9.068 8.270 -0.000 0.000 0.485 3 c N 1.411 120.001 118.600 -0.017 0.000 2.848 3 c HA 0.658 5.228 4.570 0.000 0.000 0.317 3 c C -2.220 171.777 174.090 -0.156 0.000 1.260 3 c CA -1.275 54.962 56.329 -0.153 0.000 1.656 3 c CB 1.440 43.733 42.510 -0.362 0.000 2.174 3 c HN 0.827 9.057 8.230 -0.000 0.000 0.479 4 P HA -0.016 4.404 4.420 -0.000 0.000 0.264 4 P C 0.292 177.490 177.300 -0.169 0.000 1.183 4 P CA 0.675 63.740 63.100 -0.057 0.000 0.763 4 P CB 0.288 32.059 31.700 0.119 0.000 0.807 5 H N 3.940 123.000 119.070 -0.016 0.000 2.426 5 H HA -0.197 4.359 4.556 0.000 0.000 0.298 5 H C 1.575 176.884 175.328 -0.031 0.000 1.107 5 H CA 1.910 57.979 56.048 0.034 0.000 1.298 5 H CB -0.814 29.018 29.762 0.117 0.000 1.377 5 H HN 0.490 8.770 8.280 -0.000 0.000 0.519 6 F N -0.801 119.006 119.950 -0.238 0.000 2.307 6 F HA -0.158 4.369 4.527 0.000 0.000 0.301 6 F C 2.163 177.802 175.800 -0.268 0.000 1.076 6 F CA 0.709 58.547 58.000 -0.271 0.000 1.383 6 F CB -1.426 37.490 39.000 -0.139 0.000 1.055 6 F HN 0.169 8.469 8.300 -0.000 0.000 0.526 7 c N 0.442 118.425 118.600 -1.030 0.000 2.436 7 c HA -0.183 4.387 4.570 0.000 0.000 0.277 7 c C 2.268 176.107 174.090 -0.418 0.000 1.241 7 c CA 0.958 56.754 56.329 -0.888 0.000 1.721 7 c CB -1.651 40.101 42.510 -1.264 0.000 2.043 7 c HN 0.604 8.834 8.230 -0.000 0.000 0.472 8 Y N 1.510 121.709 120.300 -0.169 0.000 2.470 8 Y HA 0.108 4.658 4.550 0.000 0.000 0.302 8 Y C 1.523 177.376 175.900 -0.079 0.000 1.194 8 Y CA 0.115 58.205 58.100 -0.017 0.000 1.271 8 Y CB -0.748 37.736 38.460 0.041 0.000 1.092 8 Y HN 0.581 8.861 8.280 -0.000 0.000 0.513 9 E N -0.123 120.016 120.200 -0.101 0.000 2.736 9 E HA 0.357 4.707 4.350 0.000 0.000 0.208 9 E C -0.548 176.058 176.600 0.011 0.000 0.996 9 E CA 0.038 56.381 56.400 -0.095 0.000 1.104 9 E CB 0.106 29.604 29.700 -0.337 0.000 1.111 9 E HN 0.365 8.725 8.360 -0.000 0.000 0.455 10 L N -0.299 120.955 121.223 0.053 0.000 2.397 10 L HA 0.342 4.682 4.340 0.000 0.000 0.251 10 L C 0.198 177.122 176.870 0.091 0.000 1.064 10 L CA -1.044 53.842 54.840 0.076 0.000 0.859 10 L CB 1.891 44.005 42.059 0.092 0.000 1.468 10 L HN -0.081 8.149 8.230 -0.000 0.000 0.411 11 D N -0.553 119.905 120.400 0.096 0.000 2.103 11 D HA -0.087 4.553 4.640 0.000 0.000 0.199 11 D C 0.122 176.505 176.300 0.137 0.000 0.978 11 D CA 1.466 55.521 54.000 0.091 0.000 0.829 11 D CB 0.177 41.016 40.800 0.065 0.000 0.981 11 D HN 0.166 8.536 8.370 -0.000 0.000 0.464 12 Y N 1.860 122.152 120.300 -0.013 0.000 2.299 12 Y HA 0.127 4.677 4.550 -0.000 0.000 0.335 12 Y C 0.351 176.210 175.900 -0.069 0.000 1.287 12 Y CA -0.832 57.244 58.100 -0.040 0.000 1.424 12 Y CB 0.539 38.987 38.460 -0.019 0.000 1.326 12 Y HN -0.169 8.111 8.280 -0.000 0.000 0.567 13 E N 5.313 125.334 120.200 -0.299 0.000 2.069 13 E HA 0.039 4.389 4.350 0.000 0.000 0.254 13 E C 0.691 176.912 176.600 -0.632 0.000 1.088 13 E CA -0.181 55.883 56.400 -0.560 0.000 1.017 13 E CB 0.448 29.672 29.700 -0.794 0.000 1.226 13 E HN 0.566 8.926 8.360 -0.000 0.000 0.458 14 L N 1.266 122.249 121.223 -0.400 0.000 1.971 14 L HA -0.185 4.155 4.340 0.000 0.000 0.215 14 L C 0.932 177.684 176.870 -0.197 0.000 1.072 14 L CA 1.663 56.315 54.840 -0.313 0.000 0.758 14 L CB -0.258 41.743 42.059 -0.097 0.000 0.889 14 L HN 0.427 8.657 8.230 -0.000 0.000 0.433 15 c N 0.217 118.738 118.600 -0.133 0.000 2.633 15 c HA 0.246 4.816 4.570 0.000 0.000 0.345 15 c C -1.748 172.339 174.090 -0.005 0.000 1.384 15 c CA -1.123 55.128 56.329 -0.129 0.000 2.418 15 c CB -0.539 41.770 42.510 -0.335 0.000 2.425 15 c HN 0.378 8.608 8.230 -0.000 0.000 0.705 16 P HA 0.128 4.548 4.420 -0.000 0.000 0.271 16 P C -0.201 177.154 177.300 0.092 0.000 1.216 16 P CA 0.284 63.391 63.100 0.011 0.000 0.776 16 P CB 0.400 32.091 31.700 -0.014 0.000 0.881 17 D N 0.699 121.175 120.400 0.128 0.000 2.411 17 D HA -0.147 4.493 4.640 0.000 0.000 0.226 17 D C 1.331 177.731 176.300 0.168 0.000 0.988 17 D CA 0.328 54.468 54.000 0.233 0.000 0.938 17 D CB -0.835 40.035 40.800 0.116 0.000 0.883 17 D HN 0.110 8.480 8.370 -0.000 0.000 0.525 18 V N -0.499 119.454 119.914 0.064 0.000 3.141 18 V HA -0.135 3.985 4.120 0.000 0.000 0.265 18 V C 1.519 177.600 176.094 -0.021 0.000 1.126 18 V CA 0.989 63.301 62.300 0.021 0.000 1.141 18 V CB -0.371 31.448 31.823 -0.006 0.000 0.743 18 V HN 0.525 8.715 8.190 -0.000 0.000 0.492 19 c N -0.068 118.464 118.600 -0.114 0.000 2.618 19 c HA 0.234 4.804 4.570 0.000 0.000 0.264 19 c C 0.585 174.492 174.090 -0.304 0.000 1.334 19 c CA -0.402 55.751 56.329 -0.293 0.000 1.731 19 c CB -1.426 40.684 42.510 -0.668 0.000 1.852 19 c HN 0.600 8.830 8.230 -0.000 0.000 0.566 20 Y N -0.112 120.248 120.300 0.101 0.000 2.555 20 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 20 Y C 0.494 176.416 175.900 0.036 0.000 0.984 20 Y CA -0.234 57.919 58.100 0.089 0.000 1.298 20 Y CB 0.071 38.572 38.460 0.068 0.000 1.094 20 Y HN -0.095 8.185 8.280 -0.000 0.000 0.500 21 V N 0.000 119.988 119.914 0.123 0.000 2.409 21 V HA 0.000 4.120 4.120 0.000 0.000 0.244 21 V CA 0.000 62.341 62.300 0.068 0.000 1.235 21 V CB 0.000 31.860 31.823 0.061 0.000 1.184 21 V HN 0.000 8.190 8.190 -0.000 0.000 0.556