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 1ai0_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.538 4.527 0.018 0.000 0.279 1 F C 0.000 175.816 175.800 0.027 0.000 0.967 1 F CA 0.000 58.011 58.000 0.018 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 3.049 123.040 119.914 0.128 0.000 2.999 2 V HA -0.103 4.141 4.120 0.207 0.000 0.307 2 V C -0.670 175.523 176.094 0.165 0.000 1.084 2 V CA 0.847 63.237 62.300 0.150 0.000 1.155 2 V CB 0.739 32.601 31.823 0.065 0.000 0.975 2 V HN -0.405 7.776 8.190 -0.015 0.000 0.490 3 N N 4.256 123.059 118.700 0.172 0.000 2.488 3 N HA -0.110 4.703 4.740 0.122 0.000 0.320 3 N C 1.023 176.616 175.510 0.138 0.000 0.849 3 N CA 1.271 54.403 53.050 0.137 0.000 1.241 3 N CB 0.492 39.050 38.487 0.118 0.000 2.389 3 N HN -0.001 8.496 8.380 0.195 0.000 1.185 4 Q N 1.159 121.051 119.800 0.154 0.000 2.172 4 Q HA -0.149 4.259 4.340 0.114 0.000 0.200 4 Q C 1.862 177.960 176.000 0.162 0.000 0.964 4 Q CA 3.484 59.372 55.803 0.141 0.000 0.855 4 Q CB 0.201 29.021 28.738 0.136 0.000 0.918 4 Q HN 0.366 8.739 8.270 0.171 0.000 0.444 5 H N 0.001 119.127 119.070 0.094 0.000 2.389 5 H HA -0.162 4.442 4.556 0.079 0.000 0.299 5 H C 1.547 176.917 175.328 0.071 0.000 1.081 5 H CA 3.086 59.180 56.048 0.078 0.000 1.345 5 H CB -0.234 29.567 29.762 0.065 0.000 1.393 5 H HN 0.140 8.574 8.280 0.283 0.016 0.520 6 L N -3.377 117.932 121.223 0.143 0.000 2.341 6 L HA -0.057 4.308 4.340 0.042 0.000 0.214 6 L C 1.597 178.556 176.870 0.148 0.000 1.115 6 L CA 1.375 56.282 54.840 0.112 0.000 0.820 6 L CB -0.389 41.765 42.059 0.159 0.000 0.944 6 L HN -0.307 8.046 8.230 0.204 0.000 0.452 7 C N 0.123 119.497 119.300 0.124 0.000 2.450 7 C HA -0.240 4.310 4.460 0.151 0.000 0.279 7 C C 2.054 177.109 174.990 0.108 0.000 1.335 7 C CA 2.671 61.763 59.018 0.124 0.000 1.749 7 C CB -1.434 26.361 27.740 0.092 0.000 1.963 7 C HN -0.020 8.152 8.230 0.117 0.129 0.501 8 G N -1.804 107.032 108.800 0.059 0.000 2.572 8 G HA2 -0.121 3.922 3.960 0.138 0.000 0.216 8 G HA3 -0.121 3.867 3.960 0.047 0.000 0.216 8 G C 0.754 175.592 174.900 -0.102 0.000 1.133 8 G CA 1.618 46.742 45.100 0.041 0.000 0.791 8 G HN -0.016 8.299 8.290 0.043 0.000 0.538 9 S N 0.555 116.186 115.700 -0.114 0.000 2.501 9 S HA -0.088 4.244 4.470 -0.231 0.000 0.220 9 S C 1.048 175.549 174.600 -0.164 0.000 0.997 9 S CA 2.703 60.791 58.200 -0.187 0.000 0.919 9 S CB 0.120 63.190 63.200 -0.215 0.000 0.778 9 S HN -0.635 7.473 8.310 -0.066 0.162 0.523 10 H N 1.854 120.894 119.070 -0.050 0.000 2.535 10 H HA 0.032 4.573 4.556 -0.024 0.000 0.273 10 H C 1.494 176.807 175.328 -0.025 0.000 0.983 10 H CA 2.912 58.944 56.048 -0.027 0.000 1.238 10 H CB 0.440 30.195 29.762 -0.012 0.000 1.412 10 H HN -0.766 7.444 8.280 0.124 0.144 0.562 11 L N -2.503 118.765 121.223 0.074 0.000 2.200 11 L HA -0.082 4.288 4.340 0.050 0.000 0.200 11 L C 1.425 178.288 176.870 -0.012 0.000 1.072 11 L CA 2.229 57.099 54.840 0.051 0.000 0.787 11 L CB 0.184 42.314 42.059 0.118 0.000 0.957 11 L HN -0.773 7.446 8.230 0.055 0.044 0.459 12 V N -4.454 115.411 119.914 -0.082 0.000 2.278 12 V HA -0.505 3.554 4.120 -0.101 0.000 0.251 12 V C 1.500 177.603 176.094 0.014 0.000 1.062 12 V CA 3.155 65.391 62.300 -0.108 0.000 1.038 12 V CB -1.004 30.695 31.823 -0.207 0.000 0.646 12 V HN -0.663 7.451 8.190 -0.127 0.000 0.447 13 E N 0.317 120.538 120.200 0.034 0.000 2.077 13 E HA -0.340 4.289 4.350 0.465 0.000 0.193 13 E C 1.647 178.260 176.600 0.022 0.000 0.989 13 E CA 2.863 59.372 56.400 0.182 0.000 0.800 13 E CB -0.399 29.337 29.700 0.060 0.000 0.746 13 E HN -0.538 7.800 8.360 -0.034 0.002 0.452 14 A N -3.382 119.401 122.820 -0.061 0.000 2.359 14 A HA -0.015 4.178 4.320 -0.210 0.000 0.240 14 A C -0.623 176.831 177.584 -0.217 0.000 1.306 14 A CA 0.807 52.755 52.037 -0.148 0.000 0.898 14 A CB -1.010 17.950 19.000 -0.067 0.000 0.956 14 A HN -0.547 7.505 8.150 -0.022 0.085 0.497 15 L N -2.331 118.725 121.223 -0.278 0.000 2.614 15 L HA 0.094 4.260 4.340 -0.289 0.000 0.185 15 L C 0.938 177.443 176.870 -0.609 0.000 1.098 15 L CA 1.084 55.695 54.840 -0.383 0.000 0.852 15 L CB 1.362 43.202 42.059 -0.365 0.000 1.213 15 L HN -0.383 7.512 8.230 -0.206 0.211 0.491 16 Y N -2.198 117.606 120.300 -0.826 0.000 2.315 16 Y HA -0.374 3.632 4.550 -0.906 0.000 0.288 16 Y C 1.329 177.062 175.900 -0.277 0.000 1.154 16 Y CA 2.515 60.192 58.100 -0.704 0.000 1.229 16 Y CB -0.947 37.262 38.460 -0.417 0.000 0.980 16 Y HN -0.565 7.475 8.280 -0.401 0.000 0.540 17 L N -1.440 118.980 121.223 -1.339 0.000 2.056 17 L HA -0.318 3.526 4.340 -0.828 0.000 0.207 17 L C 2.053 178.672 176.870 -0.419 0.000 1.078 17 L CA 2.438 56.732 54.840 -0.910 0.000 0.749 17 L CB -0.176 41.388 42.059 -0.826 0.000 0.901 17 L HN -0.586 6.723 8.230 -1.488 0.029 0.433 18 V N -1.432 118.268 119.914 -0.357 0.000 2.282 18 V HA -0.512 3.502 4.120 -0.176 0.000 0.249 18 V C 2.160 178.164 176.094 -0.150 0.000 1.057 18 V CA 2.980 65.155 62.300 -0.210 0.000 1.032 18 V CB -0.728 30.985 31.823 -0.184 0.000 0.645 18 V HN -0.773 7.078 8.190 -0.426 0.083 0.447 19 C N -1.756 117.455 119.300 -0.148 0.000 2.386 19 C HA -0.344 4.094 4.460 -0.037 0.000 0.279 19 C C 0.452 175.421 174.990 -0.035 0.000 1.208 19 C CA 2.722 61.708 59.018 -0.054 0.000 1.747 19 C CB -0.551 27.197 27.740 0.012 0.000 2.046 19 C HN -0.595 7.506 8.230 -0.215 0.000 0.453 20 G N -2.212 106.564 108.800 -0.040 0.000 2.309 20 G HA2 -0.281 3.655 3.960 -0.040 0.000 0.183 20 G HA3 -0.281 3.668 3.960 -0.019 0.000 0.183 20 G C -0.857 174.063 174.900 0.032 0.000 1.063 20 G CA -0.189 44.900 45.100 -0.018 0.000 0.768 20 G HN -0.477 7.777 8.290 -0.061 0.000 0.490 21 E N -3.639 116.606 120.200 0.076 0.000 2.386 21 E HA -0.511 3.923 4.350 0.140 0.000 0.263 21 E C -0.722 175.934 176.600 0.093 0.000 1.080 21 E CA 0.575 57.035 56.400 0.101 0.000 0.761 21 E CB -0.399 29.343 29.700 0.071 0.000 1.311 21 E HN 0.093 8.506 8.360 0.089 0.000 0.396 22 R N -1.401 119.168 120.500 0.115 0.000 2.306 22 R HA 0.243 4.633 4.340 0.083 0.000 0.183 22 R C -0.963 175.420 176.300 0.139 0.000 0.937 22 R CA 0.651 56.813 56.100 0.105 0.000 1.118 22 R CB 1.793 32.145 30.300 0.086 0.000 1.224 22 R HN 0.327 8.682 8.270 0.142 0.000 0.597 23 G N -2.192 106.735 108.800 0.211 0.000 2.312 23 G HA2 -0.112 3.996 3.960 0.247 0.000 0.347 23 G HA3 -0.112 3.938 3.960 0.150 0.000 0.347 23 G C -2.279 172.816 174.900 0.324 0.000 1.564 23 G CA -0.449 44.790 45.100 0.231 0.000 0.981 23 G HN -0.321 8.108 8.290 0.233 0.000 0.678 24 F N -1.244 118.734 119.950 0.047 0.000 2.719 24 F HA 0.335 4.739 4.527 -0.205 0.000 0.309 24 F C -2.511 173.280 175.800 -0.016 0.000 1.138 24 F CA -1.305 56.629 58.000 -0.109 0.000 0.943 24 F CB 1.278 40.188 39.000 -0.150 0.000 1.304 24 F HN -0.317 7.896 8.300 -0.146 0.000 0.445 25 F N -0.827 119.147 119.950 0.040 0.000 2.508 25 F HA 0.398 4.773 4.527 -0.254 0.000 0.325 25 F C -1.702 174.200 175.800 0.170 0.000 1.090 25 F CA -1.236 56.732 58.000 -0.053 0.000 0.945 25 F CB 1.423 40.411 39.000 -0.019 0.000 1.156 25 F HN -0.218 7.242 8.300 -1.399 0.000 0.463 26 Y N 3.659 124.054 120.300 0.158 0.000 2.464 26 Y HA 0.190 4.857 4.550 0.194 0.000 0.326 26 Y C -1.096 174.900 175.900 0.160 0.000 0.969 26 Y CA -0.492 57.718 58.100 0.182 0.000 1.270 26 Y CB 0.457 39.028 38.460 0.185 0.000 1.103 26 Y HN 0.291 8.726 8.280 0.259 0.000 0.491 27 T N 9.135 123.611 114.554 -0.130 0.000 3.009 27 T HA 0.299 4.663 4.350 0.025 0.000 0.346 27 T C -2.460 172.135 174.700 -0.175 0.000 1.092 27 T CA -2.179 59.887 62.100 -0.057 0.000 1.080 27 T CB 0.498 69.388 68.868 0.036 0.000 1.037 27 T HN 0.118 8.241 8.240 -0.194 0.000 0.487 28 P HA 0.223 4.530 4.420 -0.189 0.000 0.280 28 P C -1.177 176.105 177.300 -0.030 0.000 1.300 28 P CA -0.495 62.535 63.100 -0.118 0.000 0.785 28 P CB 0.506 32.209 31.700 0.005 0.000 0.874 29 K N 2.412 122.793 120.400 -0.032 0.000 2.625 29 K HA 0.180 4.503 4.320 0.004 0.000 0.284 29 K C -0.841 175.753 176.600 -0.008 0.000 0.984 29 K CA -0.462 55.820 56.287 -0.008 0.000 0.865 29 K CB 2.083 34.580 32.500 -0.006 0.000 1.468 29 K HN 0.305 8.524 8.250 -0.052 0.000 0.407 30 T N 0.000 114.553 114.554 -0.002 0.000 3.816 30 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 30 T CB 0.000 68.868 68.868 0.000 0.000 0.612 30 T HN 0.000 8.241 8.240 0.002 0.000 0.658