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 1eq8_1_B DATA FIRST_RESID 1 DATA SEQUENCE EKMSTAISVL LAQAVFLLLT SQR 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 K N 0.738 121.138 120.400 -0.001 0.000 1.985 2 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 2 K C 2.376 178.975 176.600 -0.001 0.000 1.047 2 K CA 2.693 58.980 56.287 -0.001 0.000 0.932 2 K CB -0.429 32.070 32.500 -0.002 0.000 0.716 2 K HN -0.024 8.226 8.250 -0.001 0.000 0.439 3 M N -1.235 118.365 119.600 -0.001 0.000 2.358 3 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 3 M C 1.710 178.010 176.300 -0.000 0.000 1.064 3 M CA 1.760 57.060 55.300 -0.001 0.000 1.093 3 M CB -0.597 32.003 32.600 -0.001 0.000 1.401 3 M HN -0.239 8.050 8.290 -0.001 0.000 0.440 4 S N -1.576 114.124 115.700 0.000 0.000 2.387 4 S HA -0.184 4.287 4.470 0.001 0.000 0.226 4 S C 1.652 176.253 174.600 0.001 0.000 1.026 4 S CA 3.675 61.876 58.200 0.001 0.000 0.972 4 S CB -0.617 62.583 63.200 0.001 0.000 0.814 4 S HN 0.021 8.181 8.310 -0.000 0.150 0.477 5 T N -0.199 114.356 114.554 0.000 0.000 3.067 5 T HA -0.153 4.198 4.350 0.001 0.000 0.261 5 T C 1.596 176.296 174.700 -0.001 0.000 1.110 5 T CA 2.557 64.657 62.100 0.000 0.000 1.113 5 T CB -0.011 68.856 68.868 -0.001 0.000 0.917 5 T HN -0.112 8.033 8.240 -0.000 0.095 0.499 6 A N 1.479 124.298 122.820 -0.001 0.000 1.975 6 A HA -0.016 4.301 4.320 -0.004 0.000 0.215 6 A C 1.489 179.073 177.584 -0.001 0.000 1.170 6 A CA 2.522 54.558 52.037 -0.002 0.000 0.656 6 A CB -0.527 18.471 19.000 -0.003 0.000 0.821 6 A HN -0.240 7.754 8.150 -0.001 0.155 0.449 7 I N -4.327 116.243 120.570 0.001 0.000 2.406 7 I HA -0.415 3.756 4.170 0.002 0.000 0.249 7 I C 1.346 177.466 176.117 0.005 0.000 1.122 7 I CA 3.249 64.551 61.300 0.003 0.000 1.431 7 I CB -0.351 37.651 38.000 0.003 0.000 1.087 7 I HN -0.379 7.720 8.210 0.001 0.112 0.424 8 S N 0.418 116.121 115.700 0.005 0.000 2.383 8 S HA -0.297 4.179 4.470 0.009 0.000 0.227 8 S C 2.234 176.839 174.600 0.009 0.000 1.026 8 S CA 3.322 61.526 58.200 0.008 0.000 0.981 8 S CB -0.108 63.096 63.200 0.007 0.000 0.818 8 S HN -0.568 7.745 8.310 0.003 0.000 0.472 9 V N 2.486 122.402 119.914 0.005 0.000 2.295 9 V HA -0.522 3.601 4.120 0.005 0.000 0.246 9 V C 1.221 177.318 176.094 0.005 0.000 1.049 9 V CA 3.909 66.211 62.300 0.002 0.000 1.024 9 V CB -0.079 31.740 31.823 -0.006 0.000 0.648 9 V HN -0.626 7.552 8.190 0.003 0.013 0.447 10 L N -1.283 119.943 121.223 0.004 0.000 1.971 10 L HA -0.470 3.873 4.340 0.004 0.000 0.215 10 L C 2.390 179.270 176.870 0.016 0.000 1.072 10 L CA 3.167 58.011 54.840 0.007 0.000 0.758 10 L CB -0.615 41.447 42.059 0.005 0.000 0.889 10 L HN -0.754 7.477 8.230 0.002 0.000 0.433 11 L N -3.223 118.010 121.223 0.017 0.000 2.127 11 L HA -0.391 3.964 4.340 0.025 0.000 0.211 11 L C 2.292 179.183 176.870 0.036 0.000 1.089 11 L CA 2.189 57.043 54.840 0.024 0.000 0.757 11 L CB -2.226 39.845 42.059 0.019 0.000 0.899 11 L HN -0.635 7.603 8.230 0.013 0.000 0.434 12 A N -0.077 122.764 122.820 0.035 0.000 1.859 12 A HA -0.525 3.830 4.320 0.058 0.000 0.217 12 A C 2.173 179.808 177.584 0.084 0.000 1.198 12 A CA 3.446 55.514 52.037 0.052 0.000 0.629 12 A CB -0.819 18.203 19.000 0.037 0.000 0.830 12 A HN 0.144 8.176 8.150 0.024 0.133 0.446 13 Q N -2.108 117.728 119.800 0.060 0.000 2.181 13 Q HA -0.359 4.059 4.340 0.129 0.000 0.205 13 Q C 2.427 178.498 176.000 0.119 0.000 0.980 13 Q CA 2.526 58.380 55.803 0.084 0.000 0.862 13 Q CB -0.528 28.220 28.738 0.017 0.000 0.905 13 Q HN -0.288 8.000 8.270 0.030 0.000 0.429 14 A N -0.432 122.434 122.820 0.076 0.000 1.940 14 A HA -0.228 4.129 4.320 0.062 0.000 0.219 14 A C 2.432 180.058 177.584 0.070 0.000 1.176 14 A CA 2.978 55.053 52.037 0.062 0.000 0.631 14 A CB -0.761 18.262 19.000 0.038 0.000 0.814 14 A HN -0.298 7.764 8.150 0.056 0.122 0.446 15 V N -1.975 117.986 119.914 0.079 0.000 2.591 15 V HA -0.431 3.708 4.120 0.031 0.000 0.249 15 V C 1.173 177.308 176.094 0.069 0.000 1.053 15 V CA 3.382 65.717 62.300 0.059 0.000 1.068 15 V CB -0.018 31.835 31.823 0.050 0.000 0.689 15 V HN -0.376 7.740 8.190 0.083 0.124 0.462 16 F N 1.844 121.794 119.950 -0.000 0.000 2.046 16 F HA -0.461 4.066 4.527 -0.000 0.000 0.297 16 F C 1.399 177.199 175.800 -0.000 0.000 1.123 16 F CA 4.793 62.793 58.000 -0.000 0.000 1.199 16 F CB 0.350 39.350 39.000 -0.000 0.000 0.972 16 F HN -0.363 7.968 8.300 0.241 0.114 0.474 17 L N -4.233 117.108 121.223 0.197 0.000 2.263 17 L HA -0.365 4.041 4.340 0.110 0.000 0.216 17 L C 2.145 179.011 176.870 -0.006 0.000 1.111 17 L CA 2.460 57.357 54.840 0.094 0.000 0.773 17 L CB -0.878 41.241 42.059 0.099 0.000 0.906 17 L HN -0.172 8.223 8.230 0.275 0.000 0.439 18 L N 0.497 121.708 121.223 -0.020 0.000 2.005 18 L HA -0.223 4.103 4.340 -0.025 0.000 0.207 18 L C 1.580 178.398 176.870 -0.088 0.000 1.072 18 L CA 2.942 57.758 54.840 -0.040 0.000 0.744 18 L CB 0.051 42.097 42.059 -0.021 0.000 0.895 18 L HN -0.748 7.380 8.230 0.014 0.110 0.433 19 L N -4.641 116.488 121.223 -0.156 0.000 2.191 19 L HA -0.272 3.991 4.340 -0.128 0.000 0.212 19 L C 1.979 178.731 176.870 -0.197 0.000 1.103 19 L CA 3.014 57.740 54.840 -0.191 0.000 0.769 19 L CB -0.882 41.013 42.059 -0.274 0.000 0.908 19 L HN -0.377 7.751 8.230 -0.169 0.000 0.438 20 T N 1.296 115.721 114.554 -0.215 0.000 2.708 20 T HA -0.395 3.859 4.350 -0.160 0.000 0.266 20 T C 1.957 176.614 174.700 -0.071 0.000 1.037 20 T CA 4.368 66.385 62.100 -0.138 0.000 1.146 20 T CB -0.180 68.644 68.868 -0.073 0.000 0.865 20 T HN -0.095 7.873 8.240 -0.237 0.130 0.435 21 S N 0.858 116.527 115.700 -0.052 0.000 2.355 21 S HA -0.219 4.238 4.470 -0.022 0.000 0.222 21 S C 1.816 176.394 174.600 -0.037 0.000 1.031 21 S CA 2.611 60.792 58.200 -0.032 0.000 0.993 21 S CB 0.238 63.425 63.200 -0.020 0.000 0.859 21 S HN -0.428 7.849 8.310 -0.056 0.000 0.453 22 Q N -0.901 118.871 119.800 -0.048 0.000 2.488 22 Q HA -0.042 4.279 4.340 -0.033 0.000 0.211 22 Q C -0.278 175.692 176.000 -0.050 0.000 0.967 22 Q CA 0.639 56.416 55.803 -0.044 0.000 0.926 22 Q CB 0.485 29.196 28.738 -0.046 0.000 0.992 22 Q HN -0.447 7.789 8.270 -0.056 0.000 0.506 23 R N 0.000 120.463 120.500 -0.061 0.000 2.786 23 R HA 0.000 4.313 4.340 -0.045 0.000 0.208 23 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 23 R CB 0.000 30.252 30.300 -0.079 0.000 0.687 23 R HN 0.000 8.085 8.270 -0.068 0.144 0.535