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 1k18_1_A DATA FIRST_RESID 1 DATA SEQUENCE ICEEPTCRNR TRHLPLQFSR TGPLCPACMK A 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 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 1 I C 0.000 176.119 176.117 0.004 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 1 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 2 C N 3.214 122.517 119.300 0.004 0.000 2.773 2 C HA -0.138 4.330 4.460 0.013 0.000 0.442 2 C C -1.078 173.917 174.990 0.007 0.000 1.028 2 C CA 1.246 60.269 59.018 0.009 0.000 1.164 2 C CB -1.560 26.186 27.740 0.009 0.000 1.593 2 C HN -0.079 8.152 8.230 0.001 0.000 0.557 3 E N 3.912 124.116 120.200 0.007 0.000 2.167 3 E HA 0.070 4.423 4.350 0.005 0.000 0.284 3 E C 0.419 177.024 176.600 0.008 0.000 1.016 3 E CA -0.954 55.450 56.400 0.006 0.000 0.817 3 E CB 1.131 30.834 29.700 0.005 0.000 1.080 3 E HN -0.133 8.166 8.360 0.008 0.066 0.397 4 E N 6.340 126.544 120.200 0.007 0.000 2.515 4 E HA -0.100 4.338 4.350 0.011 -0.081 0.201 4 E C -0.966 175.639 176.600 0.007 0.000 1.071 4 E CA 1.468 57.873 56.400 0.008 0.000 0.880 4 E CB -1.777 27.926 29.700 0.006 0.000 0.828 4 E HN 0.682 9.046 8.360 0.006 0.000 0.540 5 P HA -0.098 4.324 4.420 0.005 0.000 0.222 5 P C 1.286 178.594 177.300 0.012 0.000 1.147 5 P CA 1.648 64.753 63.100 0.007 0.000 0.790 5 P CB -0.152 31.552 31.700 0.006 0.000 0.780 6 T N 1.814 116.378 114.554 0.017 0.000 2.701 6 T HA -0.243 4.128 4.350 0.034 0.000 0.263 6 T C 1.873 176.593 174.700 0.033 0.000 1.040 6 T CA 4.892 67.008 62.100 0.028 0.000 1.147 6 T CB -0.575 68.308 68.868 0.025 0.000 0.865 6 T HN 0.578 8.647 8.240 0.014 0.179 0.426 7 C N 0.627 119.942 119.300 0.025 0.000 2.398 7 C HA -0.433 4.047 4.460 0.033 0.000 0.282 7 C C 1.604 176.602 174.990 0.014 0.000 1.275 7 C CA 2.982 62.014 59.018 0.023 0.000 1.797 7 C CB -0.977 26.773 27.740 0.016 0.000 1.991 7 C HN 0.413 8.658 8.230 0.025 0.000 0.505 8 R N 0.330 120.834 120.500 0.007 0.000 2.070 8 R HA -0.438 3.897 4.340 -0.007 0.000 0.232 8 R C 1.915 178.204 176.300 -0.019 0.000 1.138 8 R CA 4.022 60.119 56.100 -0.005 0.000 0.936 8 R CB -0.402 29.895 30.300 -0.005 0.000 0.839 8 R HN -0.279 7.891 8.270 0.012 0.107 0.429 9 N N -0.928 117.766 118.700 -0.010 0.000 2.137 9 N HA -0.321 4.366 4.740 -0.088 0.000 0.190 9 N C 2.607 178.111 175.510 -0.009 0.000 1.017 9 N CA 3.367 56.403 53.050 -0.025 0.000 0.859 9 N CB -0.271 38.236 38.487 0.032 0.000 1.002 9 N HN -0.483 7.899 8.380 0.004 0.000 0.428 10 R N -2.822 117.723 120.500 0.075 0.000 2.193 10 R HA -0.057 4.465 4.340 0.148 -0.093 0.213 10 R C 2.521 178.856 176.300 0.058 0.000 1.055 10 R CA 2.865 59.034 56.100 0.115 0.000 0.995 10 R CB -0.244 30.135 30.300 0.132 0.000 0.893 10 R HN 0.498 8.617 8.270 0.058 0.186 0.459 11 T N 2.923 117.487 114.554 0.016 0.000 2.812 11 T HA -0.313 4.112 4.350 0.020 -0.063 0.264 11 T C 0.907 175.589 174.700 -0.029 0.000 1.042 11 T CA 3.950 66.052 62.100 0.002 0.000 1.140 11 T CB -0.147 68.720 68.868 -0.002 0.000 0.870 11 T HN -0.685 7.478 8.240 -0.005 0.074 0.445 12 R N 0.565 121.019 120.500 -0.077 0.000 2.134 12 R HA -0.375 3.892 4.340 -0.121 0.000 0.248 12 R C 1.156 177.288 176.300 -0.279 0.000 1.143 12 R CA 2.563 58.561 56.100 -0.170 0.000 0.957 12 R CB -0.310 29.872 30.300 -0.196 0.000 0.867 12 R HN -0.236 7.996 8.270 -0.063 0.000 0.441 13 H N -3.401 115.681 119.070 0.020 0.000 2.489 13 H HA -0.108 4.548 4.556 0.037 -0.078 0.293 13 H C 1.217 176.566 175.328 0.036 0.000 1.066 13 H CA 1.792 57.856 56.048 0.027 0.000 1.305 13 H CB -0.060 29.714 29.762 0.020 0.000 1.386 13 H HN -0.039 7.888 8.280 -0.380 0.124 0.551 14 L N -0.564 120.707 121.223 0.080 0.000 1.997 14 L HA -0.161 4.228 4.340 0.082 0.000 0.216 14 L C -1.282 175.618 176.870 0.050 0.000 1.074 14 L CA 3.282 58.157 54.840 0.059 0.000 0.763 14 L CB -1.310 40.772 42.059 0.038 0.000 0.890 14 L HN 0.034 8.034 8.230 0.044 0.256 0.434 15 P HA -0.119 4.322 4.420 0.034 0.000 0.269 15 P C -0.599 176.731 177.300 0.050 0.000 1.376 15 P CA 0.512 63.627 63.100 0.024 0.000 0.775 15 P CB -0.715 30.981 31.700 -0.006 0.000 1.345 16 L N -0.260 121.026 121.223 0.106 0.000 2.536 16 L HA 0.124 4.553 4.340 0.148 0.000 0.242 16 L C -1.126 175.859 176.870 0.192 0.000 1.280 16 L CA -1.435 53.514 54.840 0.182 0.000 1.221 16 L CB -1.104 41.134 42.059 0.299 0.000 1.449 16 L HN -0.217 7.888 8.230 0.091 0.179 0.405 17 Q N 2.003 121.879 119.800 0.127 0.000 3.184 17 Q HA -0.069 4.538 4.340 0.150 -0.177 0.288 17 Q C -0.196 175.878 176.000 0.124 0.000 1.412 17 Q CA -0.590 55.285 55.803 0.120 0.000 0.991 17 Q CB -1.962 26.812 28.738 0.061 0.000 1.688 17 Q HN 0.188 8.465 8.270 0.087 0.045 0.554 18 F N 1.878 121.840 119.950 0.021 0.000 2.091 18 F HA -0.289 4.245 4.527 0.012 0.000 0.299 18 F C 0.842 176.651 175.800 0.014 0.000 1.103 18 F CA 2.857 60.866 58.000 0.015 0.000 1.228 18 F CB 0.210 39.218 39.000 0.014 0.000 0.984 18 F HN -0.208 8.256 8.300 0.447 0.104 0.477 19 S N -1.663 114.164 115.700 0.212 0.000 2.549 19 S HA -0.107 4.419 4.470 0.093 0.000 0.279 19 S C -0.659 173.991 174.600 0.083 0.000 1.321 19 S CA 0.951 59.218 58.200 0.111 0.000 1.054 19 S CB 0.585 63.834 63.200 0.081 0.000 0.899 19 S HN -0.593 7.829 8.310 0.244 0.035 0.497 20 R N 5.685 126.221 120.500 0.060 0.000 2.423 20 R HA 0.124 4.488 4.340 0.040 0.000 0.293 20 R C -0.412 175.908 176.300 0.033 0.000 1.196 20 R CA -0.915 55.210 56.100 0.041 0.000 1.262 20 R CB -0.430 29.890 30.300 0.032 0.000 1.116 20 R HN 0.372 8.679 8.270 0.061 0.000 0.566 21 T N -0.162 114.412 114.554 0.032 0.000 3.970 21 T HA -0.292 4.342 4.350 0.026 -0.268 0.361 21 T C -1.094 173.619 174.700 0.022 0.000 0.758 21 T CA 0.696 62.811 62.100 0.025 0.000 1.940 21 T CB -1.353 67.526 68.868 0.018 0.000 1.821 21 T HN 0.121 8.381 8.240 0.033 0.000 0.818 22 G N -1.664 107.151 108.800 0.025 0.000 4.332 22 G HA2 0.168 4.132 3.960 0.008 0.000 0.321 22 G HA3 0.168 4.139 3.960 0.018 0.000 0.321 22 G C -2.656 172.242 174.900 -0.003 0.000 1.439 22 G CA -1.392 43.716 45.100 0.013 0.000 0.900 22 G HN -0.072 8.240 8.290 0.036 0.000 0.515 23 P HA 0.321 4.887 4.420 0.006 -0.143 0.195 23 P C -2.307 175.001 177.300 0.013 0.000 1.882 23 P CA -0.777 62.324 63.100 0.001 0.000 1.111 23 P CB -0.187 31.508 31.700 -0.008 0.000 1.795 24 L N -0.019 121.219 121.223 0.025 0.000 2.385 24 L HA 0.314 4.676 4.340 0.038 0.000 0.273 24 L C -1.585 175.304 176.870 0.032 0.000 0.990 24 L CA -0.813 54.050 54.840 0.038 0.000 0.821 24 L CB 3.495 45.591 42.059 0.062 0.000 1.279 24 L HN -0.474 7.796 8.230 0.026 -0.024 0.412 25 C N 4.240 123.557 119.300 0.028 0.000 2.521 25 C HA 0.445 4.972 4.460 0.023 -0.053 0.291 25 C C -2.098 172.902 174.990 0.016 0.000 1.074 25 C CA -3.406 55.627 59.018 0.024 0.000 1.495 25 C CB 1.941 29.701 27.740 0.034 0.000 1.862 25 C HN 0.141 8.353 8.230 0.036 0.040 0.418 26 P HA -0.054 4.373 4.420 0.011 0.000 0.262 26 P C -1.803 175.505 177.300 0.014 0.000 1.199 26 P CA 0.107 63.213 63.100 0.011 0.000 0.763 26 P CB 0.293 31.997 31.700 0.008 0.000 0.790 27 A N 3.120 125.948 122.820 0.013 0.000 2.959 27 A HA 0.225 4.550 4.320 0.008 0.000 0.280 27 A C -0.499 177.089 177.584 0.006 0.000 0.953 27 A CA -1.513 50.529 52.037 0.009 0.000 1.047 27 A CB -0.224 18.781 19.000 0.008 0.000 1.147 27 A HN 0.197 8.295 8.150 0.017 0.062 0.489 28 C N -0.860 118.444 119.300 0.007 0.000 2.677 28 C HA -0.149 4.417 4.460 0.001 -0.105 0.398 28 C C 0.944 175.934 174.990 -0.001 0.000 1.378 28 C CA -0.229 58.792 59.018 0.003 0.000 1.543 28 C CB -1.344 26.401 27.740 0.008 0.000 2.356 28 C HN -0.269 7.968 8.230 0.011 0.000 0.609 29 M N 8.513 128.110 119.600 -0.005 0.000 3.690 29 M HA -0.019 4.458 4.480 -0.005 0.000 0.209 29 M C -1.284 175.010 176.300 -0.010 0.000 1.403 29 M CA 0.256 55.552 55.300 -0.007 0.000 1.621 29 M CB -1.417 31.177 32.600 -0.009 0.000 1.056 29 M HN 0.470 8.756 8.290 -0.007 0.000 0.593 30 K N 0.550 120.946 120.400 -0.007 0.000 2.668 30 K HA 0.237 4.551 4.320 -0.010 0.000 0.246 30 K C -1.008 175.590 176.600 -0.004 0.000 0.976 30 K CA -0.478 55.804 56.287 -0.008 0.000 0.902 30 K CB 0.693 33.187 32.500 -0.009 0.000 1.172 30 K HN -0.578 7.581 8.250 -0.004 0.088 0.452 31 A N 0.000 122.817 122.820 -0.005 0.000 2.254 31 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 31 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 31 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 31 A HN 0.000 8.146 8.150 -0.006 0.000 0.486