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 1s4t_1_A DATA FIRST_RESID 135 DATA SEQUENCE SRPLIHFGND YEDRYYRENM Y 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 135 S HA 0.000 4.566 4.470 0.161 0.000 0.327 135 S C 0.000 174.659 174.600 0.099 0.000 1.055 135 S CA 0.000 58.270 58.200 0.117 0.000 1.107 135 S CB 0.000 63.273 63.200 0.122 0.000 0.593 136 R N 1.110 121.655 120.500 0.076 0.000 2.574 136 R HA 0.472 4.803 4.340 -0.015 0.000 0.288 136 R C -2.633 173.520 176.300 -0.244 0.000 1.004 136 R CA -3.571 52.502 56.100 -0.045 0.000 0.895 136 R CB 2.449 32.737 30.300 -0.020 0.000 1.191 136 R HN 0.232 8.562 8.270 0.100 0.000 0.444 137 P HA 0.143 4.098 4.420 -0.775 0.000 0.276 137 P C -1.223 175.825 177.300 -0.420 0.000 1.235 137 P CA -0.544 62.303 63.100 -0.422 0.000 0.772 137 P CB 0.417 31.998 31.700 -0.198 0.000 0.871 138 L N 1.179 122.066 121.223 -0.559 0.000 3.483 138 L HA 0.147 4.328 4.340 -0.266 0.000 0.327 138 L C -0.206 176.524 176.870 -0.233 0.000 1.318 138 L CA -0.938 53.685 54.840 -0.362 0.000 0.979 138 L CB 0.737 42.560 42.059 -0.392 0.000 1.404 138 L HN 0.002 7.775 8.230 -0.761 0.000 0.615 139 I N 0.033 120.480 120.570 -0.204 0.000 3.258 139 I HA -0.288 3.797 4.170 -0.142 0.000 0.283 139 I C -0.346 175.749 176.117 -0.036 0.000 1.046 139 I CA 0.540 61.760 61.300 -0.133 0.000 2.198 139 I CB -1.160 36.770 38.000 -0.117 0.000 1.007 139 I HN -0.273 7.834 8.210 -0.172 0.000 0.391 140 H N 4.361 123.466 119.070 0.059 0.000 2.375 140 H HA 0.201 4.787 4.556 0.049 0.000 0.230 140 H C -1.057 174.424 175.328 0.254 0.000 1.511 140 H CA -3.026 53.074 56.048 0.087 0.000 1.215 140 H CB -1.185 28.569 29.762 -0.014 0.000 1.580 140 H HN 0.045 8.316 8.280 -0.016 0.000 0.537 141 F N 2.547 122.600 119.950 0.172 0.000 2.537 141 F HA -0.358 4.232 4.527 0.105 0.000 0.402 141 F C 0.851 176.706 175.800 0.091 0.000 1.005 141 F CA 0.411 58.476 58.000 0.107 0.000 1.203 141 F CB 0.141 39.181 39.000 0.067 0.000 0.955 141 F HN -0.300 8.293 8.300 0.570 0.048 0.547 142 G N 5.460 114.352 108.800 0.154 0.000 4.566 142 G HA2 0.197 4.391 3.960 0.187 0.000 0.276 142 G HA3 0.197 4.107 3.960 -0.084 0.000 0.276 142 G C -2.289 172.620 174.900 0.015 0.000 1.248 142 G CA 0.244 45.384 45.100 0.066 0.000 0.858 142 G HN 0.179 8.524 8.290 0.092 0.000 0.549 143 N N 1.255 119.960 118.700 0.009 0.000 2.028 143 N HA 0.022 4.763 4.740 0.002 0.000 0.230 143 N C -1.056 174.443 175.510 -0.018 0.000 1.354 143 N CA 0.201 53.261 53.050 0.016 0.000 0.855 143 N CB 2.031 40.548 38.487 0.051 0.000 1.111 143 N HN -0.581 7.782 8.380 -0.028 0.000 0.480 144 D N -1.039 119.195 120.400 -0.277 0.000 2.699 144 D HA -0.332 3.409 4.640 -1.641 -0.085 0.239 144 D C -1.038 175.149 176.300 -0.187 0.000 1.136 144 D CA 1.358 55.018 54.000 -0.566 0.000 0.668 144 D CB -1.336 39.361 40.800 -0.172 0.000 1.060 144 D HN -0.230 7.914 8.370 -0.377 0.000 0.429 145 Y N -6.684 113.505 120.300 -0.183 0.000 2.449 145 Y HA 0.078 4.622 4.550 -0.011 0.000 0.254 145 Y C 0.157 176.123 175.900 0.110 0.000 1.140 145 Y CA -0.100 57.989 58.100 -0.018 0.000 1.272 145 Y CB -0.044 38.413 38.460 -0.004 0.000 1.114 145 Y HN -0.204 7.973 8.280 -0.171 0.000 0.525 146 E N 0.543 120.441 120.200 -0.503 0.000 2.494 146 E HA -0.208 4.230 4.350 0.147 0.000 0.193 146 E C 1.261 178.016 176.600 0.259 0.000 1.074 146 E CA 0.903 57.252 56.400 -0.086 0.000 0.867 146 E CB -1.419 28.136 29.700 -0.241 0.000 0.924 146 E HN 0.043 7.941 8.360 -0.700 0.043 0.502 147 D N 0.667 121.129 120.400 0.102 0.000 2.133 147 D HA -0.298 4.438 4.640 0.160 0.000 0.195 147 D C 1.613 177.956 176.300 0.072 0.000 0.997 147 D CA 2.992 57.059 54.000 0.111 0.000 0.840 147 D CB 0.214 41.048 40.800 0.056 0.000 0.947 147 D HN -0.138 8.147 8.370 0.034 0.104 0.452 148 R N -1.460 118.989 120.500 -0.084 0.000 2.285 148 R HA -0.175 4.070 4.340 -0.159 0.000 0.213 148 R C 2.200 178.254 176.300 -0.409 0.000 1.068 148 R CA 1.740 57.655 56.100 -0.308 0.000 1.004 148 R CB -0.355 29.635 30.300 -0.516 0.000 0.873 148 R HN -0.015 8.195 8.270 -0.070 0.017 0.467 149 Y N -3.791 116.539 120.300 0.049 0.000 2.442 149 Y HA 0.036 4.524 4.550 -0.104 0.000 0.250 149 Y C 0.185 175.916 175.900 -0.281 0.000 1.113 149 Y CA 0.751 58.798 58.100 -0.089 0.000 1.273 149 Y CB 0.655 39.077 38.460 -0.063 0.000 1.138 149 Y HN 0.013 8.230 8.280 0.189 0.176 0.522 150 Y N -2.559 117.802 120.300 0.102 0.000 2.634 150 Y HA 0.195 4.775 4.550 0.050 0.000 0.292 150 Y C -0.965 174.945 175.900 0.017 0.000 0.996 150 Y CA -1.255 56.878 58.100 0.055 0.000 1.165 150 Y CB 0.263 38.759 38.460 0.059 0.000 1.194 150 Y HN -0.510 7.834 8.280 0.343 0.142 0.585 151 R N -1.009 119.539 120.500 0.079 0.000 4.394 151 R HA 0.121 4.577 4.340 0.052 -0.085 0.257 151 R C -0.116 176.182 176.300 -0.004 0.000 1.727 151 R CA -1.038 55.080 56.100 0.030 0.000 1.497 151 R CB -1.777 28.520 30.300 -0.005 0.000 1.406 151 R HN -0.029 8.257 8.270 0.027 0.000 0.745 152 E N 1.179 121.389 120.200 0.017 0.000 2.322 152 E HA -0.073 4.262 4.350 -0.025 0.000 0.195 152 E C -1.037 175.545 176.600 -0.031 0.000 1.198 152 E CA 0.440 56.835 56.400 -0.008 0.000 1.132 152 E CB -1.567 28.140 29.700 0.013 0.000 1.213 152 E HN -0.163 8.155 8.360 0.061 0.078 0.450 153 N N -3.815 114.851 118.700 -0.057 0.000 1.975 153 N HA -0.009 4.674 4.740 -0.095 0.000 0.220 153 N C -1.283 174.142 175.510 -0.141 0.000 1.413 153 N CA 0.278 53.278 53.050 -0.084 0.000 0.722 153 N CB 0.478 38.940 38.487 -0.042 0.000 1.151 153 N HN 0.061 8.278 8.380 -0.059 0.128 0.557 154 M N 0.071 119.569 119.600 -0.171 0.000 2.471 154 M HA 0.111 4.385 4.480 -0.343 0.000 0.284 154 M C -1.964 174.215 176.300 -0.202 0.000 1.203 154 M CA 0.176 55.348 55.300 -0.212 0.000 0.915 154 M CB 2.127 34.688 32.600 -0.066 0.000 1.734 154 M HN -0.514 7.694 8.290 -0.137 0.000 0.485 155 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 155 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 155 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 155 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 155 Y HN 0.000 7.999 8.280 -0.469 0.000 0.758