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 1w5c_1_F DATA FIRST_RESID 9 DATA SEQUENCE EPVSYPIFTV RWVAVHTLAV PTIFFLGAIA AMQFIQR 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.624 176.600 0.041 0.000 1.382 9 E CA 0.000 56.422 56.400 0.037 0.000 0.976 9 E CB 0.000 29.724 29.700 0.040 0.000 0.812 10 P HA 0.410 nan 4.420 nan 0.000 0.293 10 P C 0.843 178.158 177.300 0.026 0.000 1.304 10 P CA -0.249 62.872 63.100 0.035 0.000 0.767 10 P CB 1.134 32.858 31.700 0.039 0.000 1.247 11 V N -1.962 117.958 119.914 0.011 0.000 0.458 11 V HA -0.239 3.881 4.120 0.000 0.000 0.092 11 V C 0.664 176.737 176.094 -0.035 0.000 2.493 11 V CA 2.202 64.495 62.300 -0.012 0.000 3.690 11 V CB -1.652 30.174 31.823 0.005 0.000 0.966 11 V HN 0.604 nan 8.190 nan 0.000 1.014 12 S N 0.594 116.312 115.700 0.030 0.000 3.065 12 S HA 0.382 4.852 4.470 0.000 0.000 0.311 12 S C 0.040 174.743 174.600 0.172 0.000 1.204 12 S CA 0.501 58.772 58.200 0.118 0.000 1.040 12 S CB -0.484 62.790 63.200 0.122 0.000 1.436 12 S HN 0.657 nan 8.310 nan 0.000 0.532 13 Y N 0.234 120.526 120.300 -0.013 0.000 4.047 13 Y HA -0.289 4.261 4.550 0.000 0.000 0.213 13 Y C -1.059 174.799 175.900 -0.069 0.000 1.112 13 Y CA 0.090 58.169 58.100 -0.035 0.000 1.644 13 Y CB -2.178 36.273 38.460 -0.016 0.000 1.519 13 Y HN 0.528 nan 8.280 nan 0.000 0.624 14 P HA 0.077 nan 4.420 nan 0.000 0.199 14 P C 1.261 178.182 177.300 -0.631 0.000 1.169 14 P CA 1.839 64.861 63.100 -0.130 0.000 0.900 14 P CB 0.130 31.808 31.700 -0.036 0.000 0.733 15 I N -6.328 113.848 120.570 -0.657 0.000 5.226 15 I HA -0.241 3.929 4.170 0.000 0.000 0.296 15 I C 0.196 175.716 176.117 -0.996 0.000 1.747 15 I CA 0.027 60.799 61.300 -0.880 0.000 0.657 15 I CB -1.367 36.069 38.000 -0.939 0.000 3.410 15 I HN -0.071 nan 8.210 nan 0.000 0.757 16 F N 1.789 121.629 119.950 -0.184 0.000 2.641 16 F HA 0.206 4.733 4.527 0.000 0.000 0.302 16 F C 1.678 177.443 175.800 -0.058 0.000 1.098 16 F CA 0.310 58.221 58.000 -0.149 0.000 1.318 16 F CB -0.323 38.622 39.000 -0.093 0.000 1.035 16 F HN 0.034 nan 8.300 nan 0.000 0.551 17 T N -2.201 112.353 114.554 0.001 0.000 2.834 17 T HA 0.192 4.542 4.350 0.000 0.000 0.298 17 T C 1.353 176.162 174.700 0.182 0.000 0.966 17 T CA -0.397 61.762 62.100 0.098 0.000 1.141 17 T CB 1.633 70.553 68.868 0.086 0.000 0.905 17 T HN 0.006 nan 8.240 nan 0.000 0.535 18 V N 3.442 123.449 119.914 0.155 0.000 2.332 18 V HA -0.189 3.931 4.120 0.000 0.000 0.248 18 V C 2.965 179.166 176.094 0.178 0.000 1.055 18 V CA 2.186 64.585 62.300 0.165 0.000 1.038 18 V CB -0.938 30.951 31.823 0.110 0.000 0.651 18 V HN 1.009 nan 8.190 nan 0.000 0.450 19 R N -1.080 119.507 120.500 0.145 0.000 2.153 19 R HA -0.302 4.038 4.340 0.000 0.000 0.252 19 R C 2.147 178.553 176.300 0.175 0.000 1.158 19 R CA 2.670 58.844 56.100 0.123 0.000 0.975 19 R CB -0.496 29.864 30.300 0.099 0.000 0.871 19 R HN 0.694 nan 8.270 nan 0.000 0.450 20 W N 0.508 121.830 121.300 0.037 0.000 2.358 20 W HA -0.198 4.462 4.660 0.000 0.000 0.303 20 W C 1.781 178.366 176.519 0.110 0.000 1.208 20 W CA 1.606 58.996 57.345 0.074 0.000 1.274 20 W CB -0.370 29.078 29.460 -0.019 0.000 1.138 20 W HN -0.114 nan 8.180 nan 0.000 0.515 21 V N 1.901 122.054 119.914 0.398 0.000 2.220 21 V HA -0.406 3.715 4.120 0.000 0.000 0.250 21 V C 2.563 178.640 176.094 -0.028 0.000 1.056 21 V CA 2.834 65.248 62.300 0.191 0.000 1.016 21 V CB -2.012 29.950 31.823 0.232 0.000 0.639 21 V HN 0.392 nan 8.190 nan 0.000 0.446 22 A N -0.257 122.573 122.820 0.016 0.000 1.841 22 A HA -0.205 4.115 4.320 0.000 0.000 0.216 22 A C 2.340 179.874 177.584 -0.083 0.000 1.199 22 A CA 2.327 54.350 52.037 -0.025 0.000 0.621 22 A CB -1.085 17.913 19.000 -0.003 0.000 0.835 22 A HN 0.344 nan 8.150 nan 0.000 0.445 23 V N -0.364 119.499 119.914 -0.084 0.000 2.481 23 V HA -0.383 3.737 4.120 0.000 0.000 0.263 23 V C 2.265 178.168 176.094 -0.318 0.000 1.108 23 V CA 2.798 65.001 62.300 -0.162 0.000 1.113 23 V CB -1.117 30.628 31.823 -0.131 0.000 0.684 23 V HN 0.767 nan 8.190 nan 0.000 0.467 24 H N -0.668 118.154 119.070 -0.412 0.000 2.460 24 H HA 0.013 4.569 4.556 0.000 0.000 0.297 24 H C 2.403 177.569 175.328 -0.271 0.000 1.023 24 H CA 1.311 57.098 56.048 -0.435 0.000 1.321 24 H CB -0.369 28.913 29.762 -0.800 0.000 1.455 24 H HN 0.581 nan 8.280 nan 0.000 0.539 25 T N -0.817 113.668 114.554 -0.116 0.000 2.996 25 T HA -0.124 4.226 4.350 0.000 0.000 0.271 25 T C 1.802 176.473 174.700 -0.048 0.000 1.126 25 T CA 1.026 63.086 62.100 -0.067 0.000 1.103 25 T CB -0.260 68.581 68.868 -0.046 0.000 0.870 25 T HN 0.211 nan 8.240 nan 0.000 0.528 26 L N -0.165 121.014 121.223 -0.073 0.000 2.200 26 L HA 0.319 4.659 4.340 0.000 0.000 0.200 26 L C 3.170 180.008 176.870 -0.054 0.000 1.072 26 L CA 0.680 55.486 54.840 -0.058 0.000 0.787 26 L CB -0.727 41.288 42.059 -0.073 0.000 0.957 26 L HN 0.331 nan 8.230 nan 0.000 0.459 27 A N 0.406 123.158 122.820 -0.113 0.000 1.827 27 A HA -0.198 4.123 4.320 0.000 0.000 0.215 27 A C 2.210 179.779 177.584 -0.026 0.000 1.212 27 A CA 2.066 54.030 52.037 -0.122 0.000 0.624 27 A CB -1.146 17.675 19.000 -0.299 0.000 0.853 27 A HN 0.083 nan 8.150 nan 0.000 0.450 28 V N 0.979 120.882 119.914 -0.017 0.000 2.230 28 V HA -0.305 3.815 4.120 0.000 0.000 0.256 28 V C 0.177 176.338 176.094 0.113 0.000 1.064 28 V CA 3.088 65.416 62.300 0.046 0.000 1.050 28 V CB -2.082 29.755 31.823 0.023 0.000 0.666 28 V HN 0.425 nan 8.190 nan 0.000 0.457 29 P HA -0.214 nan 4.420 nan 0.000 0.216 29 P C 1.869 179.480 177.300 0.518 0.000 1.167 29 P CA 2.649 65.910 63.100 0.269 0.000 0.933 29 P CB -0.354 31.488 31.700 0.237 0.000 0.793 30 T N -0.239 114.496 114.554 0.303 0.000 2.592 30 T HA -0.209 4.141 4.350 0.000 0.000 0.267 30 T C 1.696 176.564 174.700 0.280 0.000 1.060 30 T CA 1.605 63.853 62.100 0.248 0.000 1.167 30 T CB -0.997 67.916 68.868 0.075 0.000 0.863 30 T HN -0.046 nan 8.240 nan 0.000 0.431 31 I N 0.648 121.332 120.570 0.188 0.000 2.194 31 I HA -0.137 4.033 4.170 0.000 0.000 0.246 31 I C 2.128 178.350 176.117 0.175 0.000 1.093 31 I CA 1.282 62.666 61.300 0.140 0.000 1.355 31 I CB -1.391 36.667 38.000 0.097 0.000 1.046 31 I HN 0.219 nan 8.210 nan 0.000 0.413 32 F N 1.236 121.223 119.950 0.062 0.000 2.161 32 F HA -0.264 4.263 4.527 0.000 0.000 0.300 32 F C 2.194 177.945 175.800 -0.082 0.000 1.089 32 F CA 1.676 59.643 58.000 -0.056 0.000 1.282 32 F CB -0.301 38.596 39.000 -0.171 0.000 1.010 32 F HN -0.090 nan 8.300 nan 0.000 0.485 33 F N -0.931 119.097 119.950 0.129 0.000 2.188 33 F HA 0.001 4.528 4.527 0.000 0.000 0.289 33 F C 2.031 177.811 175.800 -0.034 0.000 1.082 33 F CA 0.467 58.480 58.000 0.022 0.000 1.282 33 F CB -1.247 37.811 39.000 0.096 0.000 1.060 33 F HN -0.175 nan 8.300 nan 0.000 0.493 34 L N 0.626 121.983 121.223 0.224 0.000 2.302 34 L HA -0.212 4.128 4.340 0.000 0.000 0.218 34 L C 2.087 178.985 176.870 0.046 0.000 1.100 34 L CA 2.014 56.916 54.840 0.104 0.000 0.774 34 L CB -1.149 40.958 42.059 0.080 0.000 0.896 34 L HN 0.222 nan 8.230 nan 0.000 0.439 35 G N -2.882 105.917 108.800 -0.003 0.000 2.570 35 G HA2 0.062 4.022 3.960 0.000 0.000 0.209 35 G HA3 0.062 4.022 3.960 0.000 0.000 0.209 35 G C 1.578 176.422 174.900 -0.093 0.000 1.168 35 G CA 0.396 45.460 45.100 -0.060 0.000 0.831 35 G HN 0.484 nan 8.290 nan 0.000 0.564 36 A N 1.203 123.913 122.820 -0.183 0.000 1.915 36 A HA -0.160 4.160 4.320 0.000 0.000 0.220 36 A C 2.377 179.934 177.584 -0.045 0.000 1.198 36 A CA 1.818 53.737 52.037 -0.196 0.000 0.647 36 A CB -0.548 18.285 19.000 -0.279 0.000 0.825 36 A HN 0.393 nan 8.150 nan 0.000 0.456 37 I N -0.636 119.950 120.570 0.027 0.000 2.163 37 I HA -0.246 3.924 4.170 0.000 0.000 0.240 37 I C 2.916 179.068 176.117 0.058 0.000 1.081 37 I CA 1.071 62.405 61.300 0.056 0.000 1.353 37 I CB -0.526 37.519 38.000 0.074 0.000 1.054 37 I HN 0.361 nan 8.210 nan 0.000 0.407 38 A N 0.733 123.587 122.820 0.056 0.000 2.139 38 A HA -0.139 4.181 4.320 0.000 0.000 0.221 38 A C 2.390 180.064 177.584 0.149 0.000 1.159 38 A CA 1.821 53.916 52.037 0.096 0.000 0.662 38 A CB -0.610 18.434 19.000 0.073 0.000 0.796 38 A HN 0.495 nan 8.150 nan 0.000 0.463 39 A N -0.921 121.940 122.820 0.068 0.000 1.975 39 A HA 0.156 4.476 4.320 0.000 0.000 0.215 39 A C 2.099 179.749 177.584 0.109 0.000 1.170 39 A CA 1.196 53.260 52.037 0.045 0.000 0.656 39 A CB -0.338 18.634 19.000 -0.046 0.000 0.821 39 A HN 0.510 nan 8.150 nan 0.000 0.449 40 M N -0.729 118.924 119.600 0.089 0.000 2.288 40 M HA -0.098 4.382 4.480 0.000 0.000 0.266 40 M C 1.933 178.292 176.300 0.100 0.000 1.072 40 M CA 0.687 56.035 55.300 0.079 0.000 1.132 40 M CB -0.256 32.375 32.600 0.051 0.000 1.386 40 M HN 0.254 nan 8.290 nan 0.000 0.432 41 Q N 0.122 119.990 119.800 0.114 0.000 2.268 41 Q HA -0.141 4.199 4.340 0.000 0.000 0.210 41 Q C 1.507 177.483 176.000 -0.040 0.000 0.988 41 Q CA 1.631 57.456 55.803 0.035 0.000 0.883 41 Q CB -0.570 28.187 28.738 0.032 0.000 0.911 41 Q HN 0.500 nan 8.270 nan 0.000 0.430 42 F N 0.035 119.978 119.950 -0.011 0.000 2.797 42 F HA 0.145 4.672 4.527 0.000 0.000 0.302 42 F C 0.976 176.770 175.800 -0.010 0.000 1.130 42 F CA -0.246 57.748 58.000 -0.011 0.000 1.387 42 F CB 0.110 39.102 39.000 -0.014 0.000 1.107 42 F HN -0.078 nan 8.300 nan 0.000 0.577 43 I N 0.110 120.744 120.570 0.106 0.000 2.575 43 I HA -0.007 4.163 4.170 0.000 0.000 0.285 43 I C 1.113 177.245 176.117 0.025 0.000 1.085 43 I CA 0.031 61.370 61.300 0.065 0.000 1.403 43 I CB 1.092 39.120 38.000 0.047 0.000 1.409 43 I HN 0.017 nan 8.210 nan 0.000 0.557 44 Q N 3.972 123.788 119.800 0.027 0.000 2.389 44 Q HA 0.275 4.615 4.340 0.000 0.000 0.201 44 Q C 0.011 176.016 176.000 0.009 0.000 0.956 44 Q CA 1.084 56.894 55.803 0.011 0.000 0.871 44 Q CB 0.560 29.308 28.738 0.016 0.000 0.990 44 Q HN 0.561 nan 8.270 nan 0.000 0.554 45 R N 0.000 120.508 120.500 0.014 0.000 2.786 45 R HA 0.000 4.340 4.340 0.000 0.000 0.208 45 R CA 0.000 56.107 56.100 0.012 0.000 0.921 45 R CB 0.000 30.305 30.300 0.009 0.000 0.687 45 R HN 0.000 nan 8.270 nan 0.000 0.535