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 2htg_1_A DATA FIRST_RESID 250 DATA SEQUENCE HINELLHILV FGESLLNDAV TVVLYKK 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 250 H HA 0.000 4.543 4.556 -0.021 0.000 0.296 250 H C 0.000 175.314 175.328 -0.024 0.000 0.993 250 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 250 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 251 I N -3.651 117.021 120.570 0.170 0.000 4.276 251 I HA 0.138 4.339 4.170 0.050 0.000 0.343 251 I C -1.433 174.701 176.117 0.029 0.000 1.345 251 I CA 0.394 61.734 61.300 0.066 0.000 1.156 251 I CB 0.228 38.248 38.000 0.033 0.000 1.682 251 I HN 0.227 8.602 8.210 0.275 0.000 0.615 252 N N 1.902 120.619 118.700 0.029 0.000 2.290 252 N HA -0.141 4.563 4.740 -0.061 0.000 0.179 252 N C 0.838 176.243 175.510 -0.176 0.000 1.016 252 N CA 2.595 55.603 53.050 -0.070 0.000 0.871 252 N CB 0.316 38.752 38.487 -0.086 0.000 0.987 252 N HN 0.249 8.690 8.380 0.102 0.000 0.431 253 E N -1.236 118.874 120.200 -0.149 0.000 2.479 253 E HA -0.021 4.128 4.350 -0.335 0.000 0.193 253 E C 0.515 177.072 176.600 -0.072 0.000 1.049 253 E CA 0.145 56.443 56.400 -0.170 0.000 0.870 253 E CB -1.075 28.560 29.700 -0.108 0.000 0.944 253 E HN 0.095 8.396 8.360 -0.098 0.000 0.492 254 L N -1.378 119.820 121.223 -0.042 0.000 2.456 254 L HA -0.286 4.066 4.340 0.020 0.000 0.225 254 L C 0.451 177.333 176.870 0.021 0.000 1.142 254 L CA 2.394 57.235 54.840 0.002 0.000 0.796 254 L CB -0.801 41.261 42.059 0.005 0.000 0.920 254 L HN 0.177 8.202 8.230 -0.046 0.178 0.446 255 L N -5.602 115.622 121.223 0.001 0.000 2.388 255 L HA 0.012 4.405 4.340 0.089 0.000 0.209 255 L C 1.664 178.692 176.870 0.265 0.000 1.061 255 L CA 2.122 57.018 54.840 0.094 0.000 0.834 255 L CB 0.180 42.279 42.059 0.066 0.000 1.029 255 L HN -0.565 7.507 8.230 -0.086 0.105 0.473 256 H N -0.274 118.823 119.070 0.045 0.000 2.283 256 H HA 0.016 4.640 4.556 0.114 0.000 0.323 256 H C 2.250 177.647 175.328 0.115 0.000 1.088 256 H CA 2.128 58.223 56.048 0.079 0.000 1.511 256 H CB 0.301 30.079 29.762 0.027 0.000 1.473 256 H HN -0.731 7.463 8.280 0.021 0.099 0.564 257 I N 0.124 120.809 120.570 0.192 0.000 2.462 257 I HA -0.445 3.788 4.170 0.106 0.000 0.259 257 I C 0.911 177.123 176.117 0.157 0.000 1.156 257 I CA 2.560 63.928 61.300 0.113 0.000 1.417 257 I CB -0.434 37.573 38.000 0.011 0.000 1.088 257 I HN -0.043 8.263 8.210 0.159 0.000 0.442 258 L N -1.447 119.859 121.223 0.138 0.000 1.973 258 L HA -0.196 4.196 4.340 0.086 0.000 0.208 258 L C 1.263 178.205 176.870 0.120 0.000 1.073 258 L CA 3.516 58.421 54.840 0.107 0.000 0.746 258 L CB -0.209 41.900 42.059 0.084 0.000 0.891 258 L HN -0.674 7.580 8.230 0.140 0.060 0.433 259 V N -4.205 115.790 119.914 0.136 0.000 2.788 259 V HA -0.208 3.950 4.120 0.064 0.000 0.251 259 V C 2.470 178.626 176.094 0.103 0.000 1.068 259 V CA 1.981 64.339 62.300 0.096 0.000 1.090 259 V CB -1.115 30.753 31.823 0.074 0.000 0.710 259 V HN -0.684 7.600 8.190 0.158 0.000 0.467 260 F N 3.852 123.816 119.950 0.023 0.000 2.304 260 F HA -0.350 4.175 4.527 -0.005 0.000 0.301 260 F C 0.051 175.855 175.800 0.006 0.000 1.052 260 F CA 2.688 60.694 58.000 0.010 0.000 1.389 260 F CB 0.098 39.110 39.000 0.020 0.000 1.081 260 F HN 0.561 8.923 8.300 0.331 0.136 0.538 261 G N -4.126 104.746 108.800 0.120 0.000 5.602 261 G HA2 0.146 4.092 3.960 -0.022 0.000 0.197 261 G HA3 0.146 4.171 3.960 0.108 0.000 0.197 261 G C -0.921 174.005 174.900 0.043 0.000 0.705 261 G CA -0.265 44.869 45.100 0.056 0.000 0.662 261 G HN -0.811 7.497 8.290 0.155 0.075 0.365 262 E N 1.371 121.590 120.200 0.033 0.000 1.998 262 E HA -0.352 4.089 4.350 0.039 -0.068 0.221 262 E C 1.131 177.739 176.600 0.013 0.000 1.018 262 E CA 2.516 58.932 56.400 0.026 0.000 0.891 262 E CB -0.466 29.244 29.700 0.016 0.000 0.807 262 E HN -0.206 8.052 8.360 0.028 0.120 0.523 263 S N -1.592 114.107 115.700 -0.002 0.000 2.486 263 S HA 0.018 4.486 4.470 -0.002 0.000 0.220 263 S C 1.123 175.715 174.600 -0.014 0.000 1.011 263 S CA 1.248 59.444 58.200 -0.008 0.000 0.921 263 S CB -0.137 63.054 63.200 -0.014 0.000 0.785 263 S HN 0.131 8.437 8.310 -0.008 0.000 0.517 264 L N -0.448 120.762 121.223 -0.022 0.000 2.351 264 L HA -0.190 4.129 4.340 -0.035 0.000 0.220 264 L C 1.272 178.134 176.870 -0.014 0.000 1.127 264 L CA 2.352 57.174 54.840 -0.031 0.000 0.786 264 L CB -1.177 40.847 42.059 -0.057 0.000 0.914 264 L HN 0.241 8.456 8.230 -0.025 0.000 0.443 265 L N -2.312 118.911 121.223 0.001 0.000 2.253 265 L HA -0.062 4.288 4.340 0.015 0.000 0.205 265 L C 0.900 177.775 176.870 0.008 0.000 1.078 265 L CA 2.010 56.858 54.840 0.014 0.000 0.805 265 L CB 0.289 42.365 42.059 0.029 0.000 0.963 265 L HN -0.480 7.675 8.230 0.003 0.077 0.459 266 N N -1.310 117.390 118.700 0.001 0.000 2.453 266 N HA -0.296 4.446 4.740 0.003 0.000 0.183 266 N C 1.708 177.206 175.510 -0.020 0.000 1.041 266 N CA 2.727 55.774 53.050 -0.005 0.000 0.900 266 N CB -0.416 38.066 38.487 -0.009 0.000 0.961 266 N HN -0.272 8.011 8.380 0.001 0.098 0.443 267 D N -1.314 119.073 120.400 -0.022 0.000 2.301 267 D HA 0.016 4.626 4.640 -0.049 0.000 0.206 267 D C 0.174 176.462 176.300 -0.021 0.000 0.979 267 D CA 2.778 56.758 54.000 -0.033 0.000 0.874 267 D CB 0.755 41.535 40.800 -0.033 0.000 0.968 267 D HN -0.363 7.946 8.370 -0.016 0.052 0.510 268 A N -1.231 121.585 122.820 -0.006 0.000 2.195 268 A HA 0.117 4.439 4.320 0.003 0.000 0.210 268 A C 1.485 179.081 177.584 0.019 0.000 1.165 268 A CA 1.888 53.928 52.037 0.006 0.000 0.806 268 A CB -0.124 18.881 19.000 0.009 0.000 0.847 268 A HN -0.808 7.221 8.150 -0.005 0.119 0.482 269 V N -2.671 117.255 119.914 0.020 0.000 3.052 269 V HA -0.166 3.979 4.120 0.041 0.000 0.254 269 V C 0.379 176.511 176.094 0.062 0.000 1.100 269 V CA 2.245 64.567 62.300 0.038 0.000 1.112 269 V CB 0.521 32.364 31.823 0.034 0.000 0.738 269 V HN -0.269 7.880 8.190 0.009 0.047 0.469 270 T N 1.397 115.972 114.554 0.036 0.000 2.904 270 T HA -0.074 4.385 4.350 0.180 0.000 0.243 270 T C 1.408 176.169 174.700 0.101 0.000 1.024 270 T CA 4.262 66.393 62.100 0.052 0.000 1.158 270 T CB -0.066 68.708 68.868 -0.156 0.000 0.867 270 T HN -0.634 7.574 8.240 0.004 0.035 0.429 271 V N 1.923 121.855 119.914 0.031 0.000 2.511 271 V HA -0.420 3.733 4.120 0.056 0.000 0.257 271 V C 1.463 177.603 176.094 0.075 0.000 1.088 271 V CA 4.428 66.757 62.300 0.048 0.000 1.098 271 V CB -0.523 31.310 31.823 0.017 0.000 0.674 271 V HN -0.555 7.630 8.190 -0.007 0.000 0.470 272 V N -2.960 116.998 119.914 0.074 0.000 2.992 272 V HA -0.190 3.962 4.120 0.052 0.000 0.250 272 V C 1.144 177.286 176.094 0.080 0.000 1.090 272 V CA 2.241 64.580 62.300 0.064 0.000 1.101 272 V CB -0.074 31.777 31.823 0.046 0.000 0.743 272 V HN -0.632 7.557 8.190 0.067 0.041 0.468 273 L N -0.414 120.888 121.223 0.130 0.000 2.298 273 L HA -0.137 4.238 4.340 0.059 0.000 0.209 273 L C 0.672 177.608 176.870 0.111 0.000 1.084 273 L CA 2.309 57.223 54.840 0.124 0.000 0.816 273 L CB 0.670 42.832 42.059 0.172 0.000 0.967 273 L HN -0.177 8.006 8.230 0.155 0.140 0.460 274 Y N -0.624 119.677 120.300 0.002 0.000 2.304 274 Y HA -0.189 4.362 4.550 0.002 0.000 0.265 274 Y C 1.410 177.311 175.900 0.001 0.000 1.074 274 Y CA 2.199 60.300 58.100 0.002 0.000 1.102 274 Y CB 0.123 38.584 38.460 0.001 0.000 1.037 274 Y HN 0.647 9.034 8.280 0.405 0.135 0.484 275 K N -2.067 118.454 120.400 0.203 0.000 2.280 275 K HA -0.185 4.187 4.320 0.088 0.000 0.202 275 K C -0.059 176.578 176.600 0.062 0.000 1.047 275 K CA 0.683 57.031 56.287 0.101 0.000 0.942 275 K CB -0.179 32.368 32.500 0.079 0.000 0.739 275 K HN 0.113 8.515 8.250 0.253 0.000 0.457 276 K N 0.000 120.440 120.400 0.066 0.000 2.780 276 K HA 0.000 4.441 4.320 0.043 -0.095 0.191 276 K CA 0.000 56.311 56.287 0.040 0.000 0.838 276 K CB 0.000 32.513 32.500 0.022 0.000 1.064 276 K HN 0.000 8.268 8.250 0.097 0.041 0.543