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 1jav_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWASLWNWFN ITNWLWYIK 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 K HA 0.000 4.329 4.320 0.015 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1 K CB 0.000 32.346 32.500 -0.256 0.000 1.064 2 W N -1.734 119.605 121.300 0.065 0.000 2.848 2 W HA 0.052 4.760 4.660 0.079 0.000 0.241 2 W C -0.350 176.246 176.519 0.127 0.000 1.289 2 W CA -0.455 56.938 57.345 0.081 0.000 1.396 2 W CB -0.715 28.780 29.460 0.059 0.000 1.138 2 W HN 0.105 8.235 8.180 -0.084 0.000 0.677 3 A N 0.446 123.105 122.820 -0.270 0.000 2.264 3 A HA -0.151 4.098 4.320 -0.119 0.000 0.207 3 A C 0.032 177.732 177.584 0.193 0.000 1.196 3 A CA 1.578 53.549 52.037 -0.109 0.000 0.778 3 A CB -1.007 17.863 19.000 -0.218 0.000 0.779 3 A HN -0.102 7.677 8.150 -0.418 0.120 0.483 4 S N -3.032 112.768 115.700 0.166 0.000 2.552 4 S HA 0.138 4.851 4.470 0.055 -0.210 0.246 4 S C -0.062 174.668 174.600 0.217 0.000 1.019 4 S CA -0.499 57.777 58.200 0.128 0.000 1.045 4 S CB -0.473 62.779 63.200 0.086 0.000 0.784 4 S HN -0.442 7.846 8.310 0.172 0.125 0.453 5 L N -5.132 116.292 121.223 0.334 0.000 2.993 5 L HA 0.429 5.121 4.340 0.588 0.000 0.264 5 L C 0.482 177.619 176.870 0.445 0.000 1.154 5 L CA 0.602 55.727 54.840 0.475 0.000 0.972 5 L CB 0.719 43.044 42.059 0.443 0.000 1.373 5 L HN -0.569 7.799 8.230 0.377 0.089 0.564 6 W N -0.164 121.283 121.300 0.245 0.000 2.576 6 W HA -0.123 4.617 4.660 0.134 0.000 0.275 6 W C -0.091 176.539 176.519 0.184 0.000 1.241 6 W CA 2.162 59.604 57.345 0.163 0.000 1.328 6 W CB 0.568 30.096 29.460 0.115 0.000 1.092 6 W HN -0.695 7.745 8.180 0.434 0.000 0.586 7 N N -0.113 118.029 118.700 -0.929 0.000 2.348 7 N HA -0.421 3.417 4.740 -1.656 -0.091 0.185 7 N C 0.555 175.950 175.510 -0.192 0.000 1.019 7 N CA 2.105 54.586 53.050 -0.948 0.000 0.880 7 N CB -0.342 37.750 38.487 -0.659 0.000 0.965 7 N HN 0.025 7.898 8.380 -0.846 0.000 0.437 8 W N -2.969 118.255 121.300 -0.125 0.000 2.901 8 W HA 0.133 4.750 4.660 -0.073 0.000 0.281 8 W C -0.391 176.137 176.519 0.015 0.000 1.167 8 W CA -0.266 57.053 57.345 -0.045 0.000 1.506 8 W CB -0.185 29.253 29.460 -0.036 0.000 0.985 8 W HN -0.471 7.757 8.180 0.163 0.050 0.590 9 F N 3.971 123.411 119.950 -0.850 0.000 2.333 9 F HA -0.257 3.344 4.527 -1.544 0.000 0.300 9 F C 1.094 176.643 175.800 -0.417 0.000 1.083 9 F CA 2.820 60.287 58.000 -0.888 0.000 1.395 9 F CB 0.711 39.455 39.000 -0.427 0.000 1.056 9 F HN -0.737 7.339 8.300 -0.194 0.108 0.529 10 N N -2.071 116.648 118.700 0.032 0.000 2.373 10 N HA -0.069 4.759 4.740 0.146 0.000 0.181 10 N C 1.077 176.664 175.510 0.129 0.000 1.082 10 N CA 1.434 54.594 53.050 0.184 0.000 0.885 10 N CB 0.592 39.337 38.487 0.431 0.000 0.977 10 N HN -0.308 8.074 8.380 0.071 0.040 0.462 11 I N -0.191 120.300 120.570 -0.132 0.000 2.500 11 I HA -0.176 3.235 4.170 -1.266 0.000 0.252 11 I C 1.116 176.757 176.117 -0.793 0.000 1.142 11 I CA 2.851 63.732 61.300 -0.699 0.000 1.451 11 I CB 0.085 37.813 38.000 -0.454 0.000 1.093 11 I HN -0.511 7.428 8.210 -0.140 0.188 0.430 12 T N -0.836 113.395 114.554 -0.538 0.000 3.139 12 T HA -0.271 3.937 4.350 -0.236 0.000 0.267 12 T C 0.371 174.829 174.700 -0.402 0.000 1.164 12 T CA 2.849 64.632 62.100 -0.527 0.000 1.075 12 T CB -0.927 67.369 68.868 -0.952 0.000 0.904 12 T HN -0.253 7.635 8.240 -0.587 0.000 0.540 13 N N 0.589 119.125 118.700 -0.274 0.000 2.278 13 N HA -0.009 4.686 4.740 -0.076 0.000 0.181 13 N C 0.473 176.091 175.510 0.180 0.000 1.023 13 N CA 2.117 55.154 53.050 -0.022 0.000 0.862 13 N CB 0.646 39.202 38.487 0.115 0.000 1.003 13 N HN -0.489 7.474 8.380 -0.348 0.209 0.431 14 W N -2.648 118.737 121.300 0.143 0.000 2.640 14 W HA 0.308 5.100 4.660 0.221 0.000 0.271 14 W C 1.368 178.082 176.519 0.325 0.000 1.218 14 W CA -0.320 57.158 57.345 0.222 0.000 1.382 14 W CB -0.402 29.153 29.460 0.158 0.000 1.067 14 W HN -0.799 7.186 8.180 -0.326 0.000 0.590 15 L N -0.090 121.020 121.223 -0.189 0.000 2.079 15 L HA -0.281 4.072 4.340 0.022 0.000 0.210 15 L C 1.372 178.325 176.870 0.138 0.000 1.081 15 L CA 4.144 58.927 54.840 -0.095 0.000 0.752 15 L CB -0.900 40.964 42.059 -0.325 0.000 0.896 15 L HN 0.118 7.813 8.230 -0.892 0.000 0.433 16 W N -1.372 119.880 121.300 -0.079 0.000 2.392 16 W HA -0.347 4.284 4.660 -0.047 0.000 0.279 16 W C 0.857 177.408 176.519 0.053 0.000 1.225 16 W CA 2.574 59.905 57.345 -0.023 0.000 1.233 16 W CB 0.165 29.606 29.460 -0.030 0.000 1.122 16 W HN -0.178 8.193 8.180 0.342 0.014 0.561 17 Y N -2.030 118.384 120.300 0.190 0.000 2.420 17 Y HA -0.177 4.436 4.550 0.105 0.000 0.292 17 Y C 0.573 176.520 175.900 0.078 0.000 1.119 17 Y CA 2.284 60.462 58.100 0.130 0.000 1.229 17 Y CB 0.347 38.907 38.460 0.167 0.000 1.026 17 Y HN -0.483 7.906 8.280 0.465 0.170 0.554 18 I N -0.978 119.480 120.570 -0.185 0.000 2.286 18 I HA -0.350 3.485 4.170 -0.558 0.000 0.245 18 I C 1.215 177.188 176.117 -0.240 0.000 1.104 18 I CA 2.046 63.175 61.300 -0.285 0.000 1.397 18 I CB 0.398 38.385 38.000 -0.022 0.000 1.072 18 I HN -0.377 7.754 8.210 0.113 0.146 0.417 19 K N 0.000 120.279 120.400 -0.202 0.000 2.780 19 K HA 0.000 4.205 4.320 -0.192 0.000 0.191 19 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 19 K CB 0.000 32.298 32.500 -0.336 0.000 1.064 19 K HN 0.000 8.152 8.250 -0.164 0.000 0.543