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 2iv6_1_A DATA FIRST_RESID 173 DATA SEQUENCE NNFVHNCVNI TIKQHTVTTT TKG 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 173 N HA 0.000 2.826 4.740 -3.190 0.000 0.220 173 N C 0.000 175.145 175.510 -0.609 0.000 1.280 173 N CA 0.000 52.337 53.050 -1.187 0.000 0.885 173 N CB 0.000 38.127 38.487 -0.600 0.000 1.341 174 N N -1.237 117.070 118.700 -0.655 0.000 1.823 174 N HA -0.500 3.989 4.740 -0.418 0.000 0.214 174 N C -0.645 174.697 175.510 -0.281 0.000 0.706 174 N CA 3.541 56.354 53.050 -0.396 0.000 4.239 174 N CB -0.922 37.365 38.487 -0.334 0.000 0.705 174 N HN 0.314 8.146 8.380 -0.913 0.000 0.239 175 F N -1.747 118.084 119.950 -0.198 0.000 2.012 175 F HA -0.237 4.243 4.527 -0.078 0.000 0.289 175 F C 2.640 178.405 175.800 -0.060 0.000 1.185 175 F CA 3.669 61.606 58.000 -0.105 0.000 1.149 175 F CB -0.016 38.929 39.000 -0.092 0.000 0.994 175 F HN -0.063 8.133 8.300 -0.040 0.080 0.481 176 V N -0.224 119.815 119.914 0.208 0.000 2.380 176 V HA -0.446 3.756 4.120 0.136 0.000 0.251 176 V C 1.873 178.088 176.094 0.201 0.000 1.063 176 V CA 3.663 66.065 62.300 0.170 0.000 1.055 176 V CB -0.693 31.226 31.823 0.161 0.000 0.657 176 V HN 0.050 8.363 8.190 0.206 0.000 0.455 177 H N -2.673 116.366 119.070 -0.051 0.000 2.489 177 H HA -0.335 4.190 4.556 -0.051 0.000 0.293 177 H C 2.140 177.406 175.328 -0.103 0.000 1.066 177 H CA 1.860 57.826 56.048 -0.137 0.000 1.305 177 H CB -0.356 29.145 29.762 -0.434 0.000 1.386 177 H HN 0.075 8.432 8.280 0.138 0.006 0.551 178 N N 1.449 120.180 118.700 0.051 0.000 2.037 178 N HA -0.371 4.372 4.740 0.005 0.000 0.196 178 N C 1.603 177.146 175.510 0.055 0.000 1.034 178 N CA 3.414 56.484 53.050 0.034 0.000 0.861 178 N CB -0.671 37.843 38.487 0.045 0.000 1.039 178 N HN 0.650 8.858 8.380 0.062 0.210 0.427 179 C N -1.395 117.943 119.300 0.062 0.000 2.396 179 C HA -0.276 4.211 4.460 0.044 0.000 0.277 179 C C 1.553 176.573 174.990 0.049 0.000 1.231 179 C CA 3.559 62.608 59.018 0.050 0.000 1.775 179 C CB -1.328 26.440 27.740 0.046 0.000 2.036 179 C HN -0.411 7.863 8.230 0.074 0.000 0.484 180 V N -2.286 117.664 119.914 0.061 0.000 2.788 180 V HA -0.205 3.943 4.120 0.047 0.000 0.251 180 V C 1.713 177.871 176.094 0.106 0.000 1.068 180 V CA 2.606 64.947 62.300 0.070 0.000 1.090 180 V CB -0.286 31.573 31.823 0.060 0.000 0.710 180 V HN -0.110 7.978 8.190 0.068 0.143 0.467 181 N N 1.967 120.741 118.700 0.124 0.000 2.043 181 N HA -0.309 4.569 4.740 0.231 0.000 0.193 181 N C 2.005 177.564 175.510 0.082 0.000 1.037 181 N CA 3.310 56.447 53.050 0.145 0.000 0.851 181 N CB -0.343 38.209 38.487 0.109 0.000 1.027 181 N HN 0.298 8.488 8.380 0.098 0.249 0.422 182 I N -3.077 117.527 120.570 0.057 0.000 2.290 182 I HA -0.470 3.720 4.170 0.034 0.000 0.253 182 I C 1.604 177.742 176.117 0.034 0.000 1.112 182 I CA 3.892 65.215 61.300 0.038 0.000 1.377 182 I CB -0.382 37.637 38.000 0.032 0.000 1.060 182 I HN 0.381 8.624 8.210 0.055 0.000 0.428 183 T N -0.410 114.168 114.554 0.039 0.000 2.939 183 T HA -0.138 4.225 4.350 0.021 0.000 0.254 183 T C 1.353 176.069 174.700 0.026 0.000 1.041 183 T CA 3.030 65.147 62.100 0.028 0.000 1.142 183 T CB 0.058 68.941 68.868 0.025 0.000 0.874 183 T HN -0.538 7.571 8.240 0.050 0.161 0.452 184 I N 0.472 121.067 120.570 0.040 0.000 2.179 184 I HA -0.374 3.797 4.170 0.002 0.000 0.242 184 I C 0.654 176.783 176.117 0.019 0.000 1.088 184 I CA 2.615 63.928 61.300 0.023 0.000 1.357 184 I CB 0.748 38.765 38.000 0.030 0.000 1.051 184 I HN -0.045 8.017 8.210 0.065 0.186 0.409 185 K N -4.926 115.495 120.400 0.036 0.000 3.338 185 K HA -0.374 3.963 4.320 0.029 0.000 0.292 185 K C -0.974 175.640 176.600 0.024 0.000 1.268 185 K CA 1.562 57.864 56.287 0.026 0.000 0.853 185 K CB -2.199 30.309 32.500 0.013 0.000 1.342 185 K HN 0.429 8.575 8.250 0.053 0.136 0.501 186 Q N -4.710 115.114 119.800 0.040 0.000 2.329 186 Q HA 0.006 4.361 4.340 0.026 0.000 0.194 186 Q C -1.467 174.585 176.000 0.086 0.000 0.721 186 Q CA 0.696 56.520 55.803 0.034 0.000 0.890 186 Q CB 2.449 31.185 28.738 -0.003 0.000 1.280 186 Q HN -0.556 7.897 8.270 0.067 -0.143 0.431 187 H N -0.263 118.813 119.070 0.010 0.000 3.144 187 H HA -0.245 4.324 4.556 0.023 0.000 0.336 187 H C 1.481 176.808 175.328 -0.001 0.000 1.065 187 H CA 2.896 58.956 56.048 0.021 0.000 1.338 187 H CB 0.124 29.915 29.762 0.049 0.000 1.251 187 H HN -0.208 8.105 8.280 0.136 0.048 0.602 188 T N 1.051 115.698 114.554 0.154 0.000 12.788 188 T HA -0.460 4.094 4.350 -0.100 -0.264 0.415 188 T C 0.153 174.848 174.700 -0.010 0.000 1.469 188 T CA 3.457 65.542 62.100 -0.025 0.000 2.411 188 T CB -0.997 67.829 68.868 -0.070 0.000 2.796 188 T HN 0.548 8.968 8.240 0.299 0.000 0.707 189 V N 0.091 120.017 119.914 0.020 0.000 2.244 189 V HA -0.413 3.697 4.120 -0.016 0.000 0.244 189 V C 1.174 177.277 176.094 0.014 0.000 1.042 189 V CA 4.020 66.323 62.300 0.006 0.000 1.006 189 V CB 0.206 32.035 31.823 0.009 0.000 0.641 189 V HN 0.045 8.173 8.190 0.046 0.088 0.446 190 T N -2.412 112.163 114.554 0.034 0.000 2.635 190 T HA -0.370 3.988 4.350 0.013 0.000 0.267 190 T C 1.537 176.255 174.700 0.030 0.000 1.040 190 T CA 4.777 66.894 62.100 0.027 0.000 1.156 190 T CB -0.102 68.780 68.868 0.024 0.000 0.863 190 T HN -0.167 8.103 8.240 0.049 0.000 0.430 191 T N -4.113 110.476 114.554 0.058 0.000 12.862 191 T HA -0.354 4.182 4.350 0.039 -0.163 0.413 191 T C 0.530 175.263 174.700 0.054 0.000 1.489 191 T CA 3.291 65.415 62.100 0.040 0.000 2.437 191 T CB -2.061 66.809 68.868 0.002 0.000 2.763 191 T HN 0.305 8.608 8.240 0.105 0.000 0.666 192 T N -0.219 114.357 114.554 0.037 0.000 2.770 192 T HA -0.050 4.319 4.350 0.032 0.000 0.263 192 T C 0.692 175.413 174.700 0.036 0.000 1.039 192 T CA 1.125 63.244 62.100 0.030 0.000 1.142 192 T CB 0.438 69.315 68.868 0.014 0.000 0.868 192 T HN 0.049 8.215 8.240 0.026 0.090 0.435 193 T N 0.822 115.387 114.554 0.019 0.000 0.543 193 T HA -0.477 3.841 4.350 -0.052 0.000 0.774 193 T C -0.564 174.123 174.700 -0.022 0.000 0.992 193 T CA 1.703 63.787 62.100 -0.027 0.000 4.076 193 T CB 0.305 69.141 68.868 -0.053 0.000 2.302 193 T HN -0.658 7.592 8.240 0.017 0.000 0.398 194 K N -3.563 116.811 120.400 -0.044 0.000 2.258 194 K HA -0.051 4.266 4.320 -0.004 0.000 0.195 194 K C -1.579 174.997 176.600 -0.039 0.000 2.681 194 K CA 0.072 56.345 56.287 -0.024 0.000 1.327 194 K CB 0.159 32.648 32.500 -0.017 0.000 2.938 194 K HN -0.012 8.184 8.250 -0.089 0.000 0.355 195 G N 0.000 108.766 108.800 -0.056 0.000 5.446 195 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 195 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 195 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 195 G HN 0.000 8.254 8.290 -0.060 0.000 0.925