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 1yri_1_A DATA FIRST_RESID 42 DATA SEQUENCE LSDEDFKAVF GMTRSAFANL PLWKQQHLKK EKGLF 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 42 L HA 0.000 4.435 4.340 0.158 0.000 0.249 42 L C 0.000 176.960 176.870 0.150 0.000 1.165 42 L CA 0.000 54.958 54.840 0.197 0.000 0.813 42 L CB 0.000 42.204 42.059 0.242 0.000 0.961 43 S N 1.251 117.016 115.700 0.109 0.000 2.589 43 S HA -0.056 4.450 4.470 0.060 0.000 0.265 43 S C 0.679 175.344 174.600 0.109 0.000 1.342 43 S CA -0.699 57.550 58.200 0.081 0.000 1.005 43 S CB 1.370 64.604 63.200 0.057 0.000 0.909 43 S HN 0.376 8.744 8.310 0.097 0.000 0.555 44 D N 2.925 123.364 120.400 0.064 0.000 2.117 44 D HA -0.272 4.403 4.640 0.058 0.000 0.197 44 D C 2.099 178.472 176.300 0.123 0.000 0.987 44 D CA 3.143 57.182 54.000 0.064 0.000 0.829 44 D CB -0.440 40.365 40.800 0.008 0.000 0.961 44 D HN 0.576 8.970 8.370 0.039 0.000 0.460 45 E N -0.818 119.433 120.200 0.085 0.000 2.077 45 E HA -0.259 4.139 4.350 0.081 0.000 0.193 45 E C 2.283 178.936 176.600 0.088 0.000 0.989 45 E CA 3.049 59.496 56.400 0.078 0.000 0.800 45 E CB -0.409 29.319 29.700 0.046 0.000 0.746 45 E HN 0.251 8.650 8.360 0.065 0.000 0.452 46 D N 0.190 120.643 120.400 0.088 0.000 2.144 46 D HA -0.238 4.414 4.640 0.020 0.000 0.199 46 D C 2.093 178.442 176.300 0.082 0.000 0.984 46 D CA 2.984 57.019 54.000 0.057 0.000 0.834 46 D CB -0.377 40.452 40.800 0.048 0.000 0.955 46 D HN -0.644 7.778 8.370 0.087 0.000 0.465 47 F N 0.821 120.795 119.950 0.040 0.000 2.095 47 F HA -0.447 4.192 4.527 0.186 0.000 0.298 47 F C 1.095 176.969 175.800 0.123 0.000 1.104 47 F CA 3.663 61.734 58.000 0.118 0.000 1.232 47 F CB 0.400 39.441 39.000 0.069 0.000 0.987 47 F HN -0.051 8.434 8.300 0.307 0.000 0.475 48 K N -0.413 120.185 120.400 0.329 0.000 2.057 48 K HA -0.358 4.373 4.320 0.291 -0.236 0.207 48 K C 2.382 179.014 176.600 0.055 0.000 1.049 48 K CA 3.073 59.490 56.287 0.216 0.000 0.931 48 K CB -0.046 32.560 32.500 0.177 0.000 0.714 48 K HN -0.488 7.970 8.250 0.347 0.000 0.440 49 A N -1.722 121.102 122.820 0.005 0.000 1.898 49 A HA -0.231 4.069 4.320 -0.033 0.000 0.216 49 A C 1.693 179.184 177.584 -0.155 0.000 1.181 49 A CA 2.661 54.665 52.037 -0.055 0.000 0.620 49 A CB -0.252 18.718 19.000 -0.051 0.000 0.819 49 A HN -0.657 7.513 8.150 0.032 0.000 0.442 50 V N -2.945 116.799 119.914 -0.283 0.000 2.379 50 V HA -0.294 3.576 4.120 -0.416 0.000 0.245 50 V C 1.762 177.442 176.094 -0.690 0.000 1.044 50 V CA 3.187 65.160 62.300 -0.546 0.000 1.036 50 V CB 0.210 31.550 31.823 -0.804 0.000 0.664 50 V HN -0.343 7.703 8.190 -0.240 0.000 0.453 51 F N -2.478 117.244 119.950 -0.380 0.000 2.749 51 F HA 0.145 4.530 4.527 -0.237 0.000 0.300 51 F C 0.779 176.511 175.800 -0.113 0.000 1.103 51 F CA 0.477 58.281 58.000 -0.326 0.000 1.342 51 F CB 0.678 39.230 39.000 -0.745 0.000 1.098 51 F HN -0.148 7.885 8.300 -0.445 0.000 0.586 52 G N -0.436 108.388 108.800 0.040 0.000 2.160 52 G HA2 -0.389 3.655 3.960 0.041 0.000 0.251 52 G HA3 -0.389 3.607 3.960 0.059 0.000 0.251 52 G C -1.146 173.831 174.900 0.128 0.000 1.008 52 G CA 0.439 45.580 45.100 0.068 0.000 0.724 52 G HN -0.397 7.878 8.290 -0.025 0.000 0.514 53 M N -6.602 113.112 119.600 0.189 0.000 2.833 53 M HA 0.331 4.914 4.480 0.171 0.000 0.270 53 M C -1.974 174.513 176.300 0.311 0.000 1.209 53 M CA -1.624 53.812 55.300 0.226 0.000 0.826 53 M CB 1.738 34.487 32.600 0.249 0.000 1.657 53 M HN -0.737 7.626 8.290 0.196 0.045 0.492 54 T N -2.956 111.745 114.554 0.244 0.000 2.813 54 T HA 0.200 4.690 4.350 0.234 0.000 0.297 54 T C 1.088 175.908 174.700 0.201 0.000 1.036 54 T CA -1.066 61.159 62.100 0.209 0.000 1.044 54 T CB 1.695 70.624 68.868 0.102 0.000 0.993 54 T HN 0.163 8.518 8.240 0.192 0.000 0.535 55 R N 0.574 121.019 120.500 -0.092 0.000 2.105 55 R HA -0.375 3.641 4.340 -0.540 0.000 0.239 55 R C 2.529 178.798 176.300 -0.052 0.000 1.135 55 R CA 4.236 60.128 56.100 -0.348 0.000 0.967 55 R CB -0.432 29.536 30.300 -0.554 0.000 0.861 55 R HN 0.602 8.801 8.270 -0.119 0.000 0.442 56 S N -2.284 113.409 115.700 -0.013 0.000 2.368 56 S HA -0.246 4.225 4.470 0.002 0.000 0.224 56 S C 1.062 175.702 174.600 0.067 0.000 1.029 56 S CA 2.873 61.084 58.200 0.018 0.000 0.988 56 S CB -0.368 62.839 63.200 0.011 0.000 0.838 56 S HN -0.172 8.108 8.310 -0.024 0.015 0.462 57 A N 0.727 123.613 122.820 0.110 0.000 1.877 57 A HA -0.218 4.154 4.320 0.086 0.000 0.216 57 A C 2.254 179.936 177.584 0.164 0.000 1.186 57 A CA 2.667 54.780 52.037 0.127 0.000 0.620 57 A CB -0.735 18.354 19.000 0.148 0.000 0.822 57 A HN -0.654 7.562 8.150 0.111 0.000 0.443 58 F N 0.507 120.503 119.950 0.076 0.000 2.202 58 F HA -0.356 4.214 4.527 0.071 0.000 0.301 58 F C 1.688 177.499 175.800 0.018 0.000 1.082 58 F CA 3.060 61.104 58.000 0.074 0.000 1.313 58 F CB 0.293 39.402 39.000 0.181 0.000 1.024 58 F HN -0.279 8.256 8.300 0.391 0.000 0.495 59 A N -3.181 119.729 122.820 0.150 0.000 2.125 59 A HA -0.231 4.119 4.320 0.049 0.000 0.219 59 A C 0.437 178.009 177.584 -0.020 0.000 1.156 59 A CA 1.931 53.995 52.037 0.046 0.000 0.671 59 A CB -0.574 18.446 19.000 0.035 0.000 0.794 59 A HN -0.399 7.836 8.150 0.188 0.028 0.459 60 N N -3.729 114.958 118.700 -0.021 0.000 2.412 60 N HA -0.004 4.721 4.740 -0.025 0.000 0.184 60 N C 0.143 175.614 175.510 -0.066 0.000 1.101 60 N CA 0.313 53.344 53.050 -0.031 0.000 0.881 60 N CB 0.501 38.984 38.487 -0.007 0.000 0.969 60 N HN -0.557 7.671 8.380 0.003 0.154 0.459 61 L N 0.894 122.033 121.223 -0.140 0.000 2.464 61 L HA 0.067 4.341 4.340 -0.110 0.000 0.264 61 L C -2.110 174.688 176.870 -0.120 0.000 1.199 61 L CA -1.456 53.283 54.840 -0.168 0.000 0.818 61 L CB -0.724 41.130 42.059 -0.342 0.000 1.102 61 L HN -0.706 7.261 8.230 -0.178 0.156 0.473 62 P HA -0.040 4.385 4.420 0.009 0.000 0.265 62 P C 0.305 177.597 177.300 -0.014 0.000 1.187 62 P CA 0.226 63.328 63.100 0.004 0.000 0.766 62 P CB 0.547 32.291 31.700 0.073 0.000 0.820 63 L N 0.925 122.135 121.223 -0.022 0.000 2.042 63 L HA -0.272 4.002 4.340 -0.109 0.000 0.210 63 L C 1.942 178.734 176.870 -0.130 0.000 1.076 63 L CA 3.831 58.605 54.840 -0.111 0.000 0.749 63 L CB -0.461 41.489 42.059 -0.182 0.000 0.893 63 L HN 0.310 8.539 8.230 -0.001 0.000 0.432 64 W N -3.415 117.879 121.300 -0.010 0.000 2.350 64 W HA -0.272 4.405 4.660 0.029 0.000 0.289 64 W C 2.241 178.772 176.519 0.020 0.000 1.215 64 W CA 2.573 59.923 57.345 0.009 0.000 1.236 64 W CB -1.097 28.360 29.460 -0.004 0.000 1.130 64 W HN -0.057 8.163 8.180 0.067 0.000 0.541 65 K N -0.402 120.113 120.400 0.192 0.000 2.057 65 K HA -0.325 4.097 4.320 0.171 0.000 0.206 65 K C 2.062 178.651 176.600 -0.018 0.000 1.050 65 K CA 2.583 58.925 56.287 0.091 0.000 0.935 65 K CB -0.527 31.970 32.500 -0.006 0.000 0.715 65 K HN -0.549 7.695 8.250 0.166 0.106 0.439 66 Q N -1.782 117.914 119.800 -0.173 0.000 2.020 66 Q HA -0.454 3.551 4.340 -0.557 0.000 0.202 66 Q C 2.429 178.505 176.000 0.127 0.000 0.982 66 Q CA 3.725 59.387 55.803 -0.234 0.000 0.838 66 Q CB -0.136 28.471 28.738 -0.219 0.000 0.899 66 Q HN 0.060 8.229 8.270 -0.168 0.000 0.423 67 Q N -0.347 119.519 119.800 0.109 0.000 2.020 67 Q HA -0.439 3.986 4.340 0.141 0.000 0.202 67 Q C 1.757 177.892 176.000 0.226 0.000 0.982 67 Q CA 3.486 59.372 55.803 0.139 0.000 0.838 67 Q CB -0.295 28.459 28.738 0.026 0.000 0.899 67 Q HN -0.356 7.950 8.270 0.050 -0.006 0.423 68 H N 0.980 120.155 119.070 0.175 0.000 2.319 68 H HA -0.306 4.357 4.556 0.177 0.000 0.297 68 H C 2.048 177.484 175.328 0.180 0.000 1.097 68 H CA 3.268 59.426 56.048 0.183 0.000 1.285 68 H CB 0.273 30.151 29.762 0.193 0.000 1.368 68 H HN -0.363 8.145 8.280 0.379 0.000 0.495 69 L N -2.305 118.971 121.223 0.089 0.000 2.093 69 L HA -0.297 4.000 4.340 -0.072 0.000 0.208 69 L C 2.236 179.257 176.870 0.252 0.000 1.085 69 L CA 2.878 57.787 54.840 0.115 0.000 0.755 69 L CB -0.243 42.001 42.059 0.307 0.000 0.904 69 L HN 0.486 8.818 8.230 0.192 0.014 0.435 70 K N -1.002 119.558 120.400 0.267 0.000 2.152 70 K HA -0.419 4.153 4.320 0.419 0.000 0.206 70 K C 2.228 178.904 176.600 0.128 0.000 1.048 70 K CA 3.747 60.192 56.287 0.262 0.000 0.933 70 K CB -0.336 32.295 32.500 0.220 0.000 0.721 70 K HN -0.493 7.913 8.250 0.260 0.000 0.447 71 K N -1.004 119.455 120.400 0.098 0.000 2.116 71 K HA -0.117 4.365 4.320 0.039 -0.138 0.203 71 K C 3.150 179.745 176.600 -0.009 0.000 1.052 71 K CA 3.132 59.454 56.287 0.057 0.000 0.952 71 K CB 0.091 32.673 32.500 0.136 0.000 0.729 71 K HN -0.167 8.103 8.250 0.130 0.059 0.446 72 E N -0.128 120.021 120.200 -0.086 0.000 2.204 72 E HA -0.220 4.084 4.350 -0.077 0.000 0.195 72 E C 1.386 177.937 176.600 -0.082 0.000 0.990 72 E CA 2.493 58.824 56.400 -0.115 0.000 0.821 72 E CB -0.200 29.364 29.700 -0.225 0.000 0.750 72 E HN 0.003 8.263 8.360 -0.130 0.023 0.477 73 K N -3.866 116.490 120.400 -0.074 0.000 2.444 73 K HA -0.002 4.229 4.320 -0.148 0.000 0.193 73 K C -0.193 176.323 176.600 -0.140 0.000 1.024 73 K CA -0.108 56.098 56.287 -0.136 0.000 1.077 73 K CB 0.243 32.604 32.500 -0.231 0.000 0.833 73 K HN -0.447 7.655 8.250 -0.030 0.131 0.517 74 G N -1.702 107.028 108.800 -0.117 0.000 2.143 74 G HA2 -0.395 3.489 3.960 -0.127 0.000 0.248 74 G HA3 -0.395 3.471 3.960 -0.156 0.000 0.248 74 G C -0.644 174.071 174.900 -0.308 0.000 0.991 74 G CA 0.745 45.748 45.100 -0.161 0.000 0.689 74 G HN -0.376 7.675 8.290 -0.085 0.188 0.522 75 L N -1.731 119.308 121.223 -0.307 0.000 2.304 75 L HA 0.603 4.341 4.340 -1.003 0.000 0.268 75 L C -1.558 175.197 176.870 -0.192 0.000 1.010 75 L CA -1.514 53.056 54.840 -0.452 0.000 0.813 75 L CB 2.360 44.376 42.059 -0.072 0.000 1.315 75 L HN -0.035 8.045 8.230 -0.169 0.049 0.445 76 F N 0.000 120.011 119.950 0.101 0.000 0.000 76 F HA 0.000 4.575 4.527 0.079 0.000 0.000 76 F CA 0.000 58.047 58.000 0.078 0.000 0.000 76 F CB 0.000 39.033 39.000 0.055 0.000 0.000 76 F HN 0.000 8.480 8.300 0.300 0.000 0.000