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 1s5l_1_K DATA FIRST_RESID 1 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFLALAFVW QAAVGFR 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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.514 32.500 0.023 0.000 1.064 2 L N 5.455 126.684 121.223 0.009 0.000 3.122 2 L HA 0.395 4.735 4.340 0.000 0.000 0.274 2 L C -1.783 175.095 176.870 0.014 0.000 1.222 2 L CA -0.690 54.157 54.840 0.011 0.000 1.028 2 L CB 0.742 42.802 42.059 0.002 0.000 1.386 2 L HN 0.546 nan 8.230 nan 0.000 0.578 3 P HA 0.019 nan 4.420 nan 0.000 0.242 3 P C 0.671 178.065 177.300 0.156 0.000 1.197 3 P CA 0.272 63.380 63.100 0.015 0.000 0.765 3 P CB 0.351 32.044 31.700 -0.012 0.000 0.936 4 E N -1.490 118.783 120.200 0.122 0.000 3.296 4 E HA -0.388 3.962 4.350 0.000 0.000 0.422 4 E C 1.476 178.165 176.600 0.149 0.000 1.557 4 E CA 1.420 57.896 56.400 0.127 0.000 1.302 4 E CB -1.644 28.128 29.700 0.120 0.000 1.497 4 E HN 0.166 nan 8.360 nan 0.000 0.467 5 A N -0.310 122.592 122.820 0.136 0.000 2.019 5 A HA -0.153 4.167 4.320 0.000 0.000 0.219 5 A C 1.653 179.249 177.584 0.021 0.000 1.164 5 A CA 2.025 54.073 52.037 0.018 0.000 0.644 5 A CB -0.603 18.321 19.000 -0.128 0.000 0.805 5 A HN 0.468 nan 8.150 nan 0.000 0.449 6 Y N -0.475 119.837 120.300 0.019 0.000 2.561 6 Y HA 0.243 4.793 4.550 0.000 0.000 0.291 6 Y C 2.472 178.456 175.900 0.139 0.000 1.141 6 Y CA -0.327 57.791 58.100 0.030 0.000 1.303 6 Y CB -1.009 37.411 38.460 -0.067 0.000 1.015 6 Y HN 0.338 nan 8.280 nan 0.000 0.547 7 A N 1.666 124.643 122.820 0.262 0.000 1.670 7 A HA -0.405 3.915 4.320 0.000 0.000 0.312 7 A C 2.144 179.862 177.584 0.223 0.000 3.495 7 A CA 3.182 55.331 52.037 0.187 0.000 0.917 7 A CB -1.531 17.543 19.000 0.123 0.000 0.783 7 A HN 0.536 nan 8.150 nan 0.000 0.530 8 I N -2.462 118.255 120.570 0.244 0.000 2.271 8 I HA -0.353 3.817 4.170 0.000 0.000 0.252 8 I C 1.742 177.938 176.117 0.132 0.000 1.043 8 I CA 2.171 63.593 61.300 0.202 0.000 1.337 8 I CB -0.535 37.641 38.000 0.293 0.000 1.024 8 I HN 0.433 nan 8.210 nan 0.000 0.437 9 F N 0.398 120.388 119.950 0.067 0.000 2.660 9 F HA 0.060 4.587 4.527 0.000 0.000 0.302 9 F C 1.658 177.479 175.800 0.035 0.000 1.103 9 F CA -0.187 57.845 58.000 0.053 0.000 1.340 9 F CB -0.736 38.305 39.000 0.069 0.000 1.048 9 F HN 0.025 nan 8.300 nan 0.000 0.551 10 D N 1.574 122.071 120.400 0.163 0.000 2.160 10 D HA -0.203 4.437 4.640 0.000 0.000 0.189 10 D C -0.667 175.677 176.300 0.073 0.000 1.003 10 D CA 1.975 56.033 54.000 0.096 0.000 0.846 10 D CB -0.962 39.874 40.800 0.059 0.000 0.949 10 D HN 0.088 nan 8.370 nan 0.000 0.446 11 P HA -0.211 nan 4.420 nan 0.000 0.211 11 P C 1.777 179.100 177.300 0.038 0.000 0.906 11 P CA 1.425 64.535 63.100 0.017 0.000 1.017 11 P CB -0.232 31.452 31.700 -0.027 0.000 0.717 12 L N -1.365 119.885 121.223 0.044 0.000 2.103 12 L HA -0.229 4.111 4.340 0.000 0.000 0.215 12 L C 2.393 179.318 176.870 0.092 0.000 1.080 12 L CA 1.561 56.448 54.840 0.078 0.000 0.764 12 L CB -1.199 40.936 42.059 0.126 0.000 0.890 12 L HN -0.070 nan 8.230 nan 0.000 0.435 13 V N -0.415 119.566 119.914 0.113 0.000 2.343 13 V HA -0.276 3.844 4.120 0.000 0.000 0.247 13 V C 2.026 178.148 176.094 0.047 0.000 1.051 13 V CA 2.005 64.352 62.300 0.078 0.000 1.036 13 V CB -0.615 31.252 31.823 0.075 0.000 0.654 13 V HN 0.424 nan 8.190 nan 0.000 0.451 14 D N 0.343 120.769 120.400 0.044 0.000 2.097 14 D HA -0.118 4.522 4.640 0.000 0.000 0.195 14 D C 1.853 178.168 176.300 0.025 0.000 0.989 14 D CA 1.202 55.219 54.000 0.028 0.000 0.827 14 D CB -0.294 40.520 40.800 0.024 0.000 0.966 14 D HN 0.349 nan 8.370 nan 0.000 0.456 15 V N 0.942 120.874 119.914 0.029 0.000 3.623 15 V HA -0.005 4.115 4.120 0.000 0.000 0.271 15 V C 1.775 177.890 176.094 0.035 0.000 1.248 15 V CA 0.129 62.446 62.300 0.029 0.000 1.156 15 V CB -0.178 31.662 31.823 0.028 0.000 0.870 15 V HN 0.092 nan 8.190 nan 0.000 0.453 16 L N 2.558 123.803 121.223 0.037 0.000 1.921 16 L HA -0.021 4.319 4.340 0.000 0.000 0.219 16 L C -0.075 176.810 176.870 0.025 0.000 1.081 16 L CA 2.473 57.336 54.840 0.039 0.000 0.771 16 L CB -1.673 40.409 42.059 0.038 0.000 0.888 16 L HN 0.263 nan 8.230 nan 0.000 0.433 17 P HA -0.186 nan 4.420 nan 0.000 0.224 17 P C 1.565 178.859 177.300 -0.011 0.000 1.138 17 P CA 1.469 64.563 63.100 -0.009 0.000 0.780 17 P CB -0.286 31.406 31.700 -0.013 0.000 0.755 18 V N 1.114 121.034 119.914 0.010 0.000 2.535 18 V HA -0.192 3.928 4.120 0.000 0.000 0.246 18 V C 2.774 178.885 176.094 0.029 0.000 1.045 18 V CA 1.225 63.534 62.300 0.016 0.000 1.058 18 V CB -1.170 30.670 31.823 0.028 0.000 0.689 18 V HN 0.091 nan 8.190 nan 0.000 0.461 19 I N -0.234 120.372 120.570 0.059 0.000 2.231 19 I HA -0.267 3.903 4.170 0.000 0.000 0.251 19 I C -0.265 175.900 176.117 0.081 0.000 1.076 19 I CA 1.976 63.362 61.300 0.143 0.000 1.347 19 I CB -2.577 35.547 38.000 0.206 0.000 1.038 19 I HN 0.318 nan 8.210 nan 0.000 0.429 20 P HA -0.132 nan 4.420 nan 0.000 0.217 20 P C 2.151 179.366 177.300 -0.142 0.000 1.148 20 P CA 1.393 64.229 63.100 -0.441 0.000 0.828 20 P CB -0.034 31.488 31.700 -0.296 0.000 0.783 21 V N -0.702 119.213 119.914 0.002 0.000 2.323 21 V HA -0.181 3.939 4.120 0.000 0.000 0.244 21 V C 2.255 178.446 176.094 0.162 0.000 1.041 21 V CA 1.470 63.811 62.300 0.069 0.000 1.025 21 V CB -1.269 30.581 31.823 0.045 0.000 0.656 21 V HN 0.054 nan 8.190 nan 0.000 0.451 22 L N -1.203 120.139 121.223 0.198 0.000 2.447 22 L HA -0.152 4.188 4.340 0.000 0.000 0.225 22 L C 2.266 179.299 176.870 0.271 0.000 1.148 22 L CA 1.105 56.068 54.840 0.206 0.000 0.808 22 L CB -0.778 41.384 42.059 0.172 0.000 0.928 22 L HN 0.225 nan 8.230 nan 0.000 0.448 23 F N -0.318 119.653 119.950 0.035 0.000 2.186 23 F HA -0.165 4.362 4.527 0.000 0.000 0.299 23 F C 2.155 177.989 175.800 0.056 0.000 1.090 23 F CA 0.903 58.918 58.000 0.026 0.000 1.307 23 F CB -0.509 38.494 39.000 0.005 0.000 1.019 23 F HN 0.013 nan 8.300 nan 0.000 0.489 24 L N 0.246 121.645 121.223 0.294 0.000 2.046 24 L HA -0.092 4.248 4.340 0.000 0.000 0.208 24 L C 2.385 179.457 176.870 0.335 0.000 1.077 24 L CA 1.868 56.871 54.840 0.272 0.000 0.747 24 L CB -1.365 40.835 42.059 0.236 0.000 0.896 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 A N -0.315 122.651 122.820 0.243 0.000 1.851 25 A HA -0.216 4.104 4.320 0.000 0.000 0.216 25 A C 2.251 179.977 177.584 0.237 0.000 1.195 25 A CA 2.081 54.247 52.037 0.214 0.000 0.622 25 A CB -1.028 18.044 19.000 0.121 0.000 0.831 25 A HN 0.453 nan 8.150 nan 0.000 0.444 26 L N -0.809 120.496 121.223 0.136 0.000 2.021 26 L HA -0.331 4.009 4.340 0.000 0.000 0.215 26 L C 3.126 180.109 176.870 0.188 0.000 1.074 26 L CA 1.583 56.485 54.840 0.103 0.000 0.760 26 L CB -1.054 40.986 42.059 -0.032 0.000 0.889 26 L HN 0.525 nan 8.230 nan 0.000 0.433 27 A N 0.007 122.926 122.820 0.165 0.000 1.940 27 A HA -0.269 4.051 4.320 0.000 0.000 0.221 27 A C 1.972 179.695 177.584 0.233 0.000 1.190 27 A CA 2.130 54.256 52.037 0.148 0.000 0.647 27 A CB -0.858 18.175 19.000 0.055 0.000 0.821 27 A HN 0.372 nan 8.150 nan 0.000 0.457 28 F N -0.972 119.110 119.950 0.220 0.000 2.416 28 F HA -0.010 4.517 4.527 0.000 0.000 0.296 28 F C 2.291 178.209 175.800 0.196 0.000 1.099 28 F CA 1.026 59.173 58.000 0.247 0.000 1.427 28 F CB -0.176 38.945 39.000 0.202 0.000 1.079 28 F HN 0.022 nan 8.300 nan 0.000 0.536 29 V N -1.371 118.737 119.914 0.324 0.000 2.453 29 V HA -0.267 3.853 4.120 0.000 0.000 0.247 29 V C 2.053 178.253 176.094 0.178 0.000 1.048 29 V CA 1.359 63.770 62.300 0.185 0.000 1.049 29 V CB -0.833 31.078 31.823 0.146 0.000 0.672 29 V HN 0.539 nan 8.190 nan 0.000 0.457 30 W N 1.167 122.486 121.300 0.033 0.000 2.321 30 W HA -0.212 4.448 4.660 0.000 0.000 0.306 30 W C 2.459 178.983 176.519 0.008 0.000 1.217 30 W CA 1.901 59.249 57.345 0.005 0.000 1.257 30 W CB -0.267 29.191 29.460 -0.004 0.000 1.145 30 W HN 0.172 nan 8.180 nan 0.000 0.509 31 Q N 0.022 119.875 119.800 0.089 0.000 2.119 31 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 31 Q C 2.387 178.286 176.000 -0.169 0.000 0.972 31 Q CA 1.919 57.709 55.803 -0.021 0.000 0.847 31 Q CB -1.382 27.553 28.738 0.328 0.000 0.903 31 Q HN 0.417 nan 8.270 nan 0.000 0.433 32 A N 1.020 123.720 122.820 -0.199 0.000 1.902 32 A HA -0.051 4.269 4.320 0.000 0.000 0.217 32 A C 2.272 179.706 177.584 -0.249 0.000 1.181 32 A CA 1.801 53.617 52.037 -0.368 0.000 0.623 32 A CB -0.590 18.273 19.000 -0.230 0.000 0.818 32 A HN 0.342 nan 8.150 nan 0.000 0.443 33 A N -0.835 121.889 122.820 -0.159 0.000 2.067 33 A HA 0.151 4.471 4.320 0.000 0.000 0.219 33 A C 1.516 178.998 177.584 -0.171 0.000 1.158 33 A CA 1.506 53.465 52.037 -0.131 0.000 0.661 33 A CB -0.331 18.623 19.000 -0.076 0.000 0.801 33 A HN 0.473 nan 8.150 nan 0.000 0.452 34 V N -0.574 119.194 119.914 -0.243 0.000 3.249 34 V HA 0.347 4.467 4.120 0.000 0.000 0.338 34 V C 1.557 177.544 176.094 -0.177 0.000 1.363 34 V CA 0.428 62.575 62.300 -0.255 0.000 1.205 34 V CB -0.886 30.669 31.823 -0.448 0.000 1.164 34 V HN 0.868 nan 8.190 nan 0.000 0.458 35 G N 0.417 109.117 108.800 -0.167 0.000 2.212 35 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 35 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 35 G C 0.651 175.567 174.900 0.026 0.000 1.002 35 G CA 0.753 45.785 45.100 -0.112 0.000 0.729 35 G HN 0.622 nan 8.290 nan 0.000 0.517 36 F N -2.735 117.152 119.950 -0.104 0.000 2.656 36 F HA -0.229 4.298 4.527 0.000 0.000 0.381 36 F C 1.383 177.121 175.800 -0.103 0.000 0.603 36 F CA 1.332 59.280 58.000 -0.087 0.000 1.335 36 F CB -0.579 38.400 39.000 -0.034 0.000 1.836 36 F HN 0.572 nan 8.300 nan 0.000 0.290 37 R N 0.000 120.533 120.500 0.056 0.000 2.786 37 R HA 0.000 4.340 4.340 0.000 0.000 0.208 37 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 37 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 37 R HN 0.000 nan 8.270 nan 0.000 0.535