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 1cq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE FSGPPGLQGR LQRLLQASGN HAAGILTM 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 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 1 F C 0.000 175.798 175.800 -0.003 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 S N 1.083 116.861 115.700 0.130 0.000 2.690 2 S HA 0.524 5.043 4.470 0.083 0.000 0.285 2 S C 0.357 174.971 174.600 0.023 0.000 1.135 2 S CA 0.370 58.614 58.200 0.072 0.000 1.020 2 S CB 3.301 66.538 63.200 0.061 0.000 1.159 2 S HN 0.074 8.429 8.310 0.074 0.000 0.534 3 G N 0.280 109.090 108.800 0.016 0.000 2.632 3 G HA2 0.131 4.091 3.960 -0.001 0.000 0.220 3 G HA3 0.131 4.095 3.960 0.006 0.000 0.220 3 G C -2.060 172.835 174.900 -0.008 0.000 1.439 3 G CA 0.077 45.179 45.100 0.003 0.000 0.934 3 G HN 0.543 8.847 8.290 0.023 0.000 0.536 4 P HA 0.266 4.679 4.420 -0.012 0.000 0.275 4 P C -2.049 175.244 177.300 -0.011 0.000 1.276 4 P CA -1.811 61.284 63.100 -0.008 0.000 0.782 4 P CB 0.452 32.150 31.700 -0.003 0.000 0.851 5 P HA 0.170 4.576 4.420 -0.022 0.000 0.253 5 P C 0.084 177.373 177.300 -0.018 0.000 1.459 5 P CA -0.176 62.909 63.100 -0.026 0.000 0.908 5 P CB 0.502 32.175 31.700 -0.045 0.000 1.470 6 G N -0.073 108.720 108.800 -0.012 0.000 2.759 6 G HA2 -0.007 3.948 3.960 -0.009 0.000 0.197 6 G HA3 -0.007 3.948 3.960 -0.008 0.000 0.197 6 G C 0.459 175.357 174.900 -0.004 0.000 1.067 6 G CA -0.154 44.941 45.100 -0.008 0.000 0.742 6 G HN 0.049 8.210 8.290 -0.010 0.122 0.651 7 L N 2.483 123.705 121.223 -0.002 0.000 1.899 7 L HA -0.362 3.979 4.340 0.001 0.000 0.220 7 L C 1.275 178.146 176.870 0.003 0.000 1.091 7 L CA 3.406 58.247 54.840 0.001 0.000 0.781 7 L CB -0.036 42.025 42.059 0.002 0.000 0.886 7 L HN -0.699 7.530 8.230 -0.003 0.000 0.430 8 Q N -1.231 118.573 119.800 0.006 0.000 2.268 8 Q HA -0.434 3.911 4.340 0.008 0.000 0.210 8 Q C 2.666 178.670 176.000 0.006 0.000 0.988 8 Q CA 3.264 59.072 55.803 0.008 0.000 0.883 8 Q CB -0.484 28.262 28.738 0.014 0.000 0.911 8 Q HN 0.567 8.840 8.270 0.006 0.000 0.430 9 G N -1.793 107.009 108.800 0.003 0.000 2.496 9 G HA2 -0.297 3.664 3.960 0.002 0.000 0.214 9 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.214 9 G C 0.546 175.446 174.900 -0.000 0.000 1.234 9 G CA 0.957 46.057 45.100 -0.000 0.000 0.807 9 G HN 0.115 8.361 8.290 0.002 0.046 0.543 10 R N 2.571 123.071 120.500 -0.001 0.000 2.139 10 R HA -0.297 4.044 4.340 0.001 0.000 0.243 10 R C 2.388 178.690 176.300 0.003 0.000 1.145 10 R CA 2.810 58.910 56.100 0.001 0.000 0.976 10 R CB -0.098 30.202 30.300 0.000 0.000 0.866 10 R HN 0.238 8.357 8.270 -0.002 0.150 0.449 11 L N -0.260 120.965 121.223 0.004 0.000 1.950 11 L HA -0.388 3.956 4.340 0.005 0.000 0.210 11 L C 1.809 178.683 176.870 0.006 0.000 1.079 11 L CA 3.383 58.226 54.840 0.005 0.000 0.754 11 L CB -0.396 41.666 42.059 0.005 0.000 0.889 11 L HN 0.842 8.867 8.230 0.003 0.207 0.433 12 Q N -2.407 117.396 119.800 0.005 0.000 2.217 12 Q HA -0.434 3.909 4.340 0.004 0.000 0.209 12 Q C 2.970 178.971 176.000 0.002 0.000 0.988 12 Q CA 3.445 59.250 55.803 0.003 0.000 0.878 12 Q CB -0.368 28.372 28.738 0.003 0.000 0.909 12 Q HN 0.224 8.373 8.270 0.005 0.124 0.424 13 R N 0.231 120.732 120.500 0.002 0.000 2.060 13 R HA -0.282 4.058 4.340 -0.001 0.000 0.225 13 R C 2.328 178.634 176.300 0.009 0.000 1.155 13 R CA 3.604 59.706 56.100 0.003 0.000 0.930 13 R CB 0.107 30.408 30.300 0.001 0.000 0.829 13 R HN 0.510 8.644 8.270 0.002 0.137 0.433 14 L N -1.439 119.789 121.223 0.009 0.000 2.131 14 L HA -0.215 4.133 4.340 0.013 0.000 0.210 14 L C 2.271 179.150 176.870 0.014 0.000 1.092 14 L CA 3.184 58.030 54.840 0.011 0.000 0.759 14 L CB -0.689 41.375 42.059 0.008 0.000 0.903 14 L HN 0.303 8.398 8.230 0.006 0.138 0.435 15 L N -1.706 119.525 121.223 0.012 0.000 1.993 15 L HA -0.435 3.913 4.340 0.014 0.000 0.206 15 L C 2.140 179.023 176.870 0.020 0.000 1.074 15 L CA 3.096 57.944 54.840 0.014 0.000 0.746 15 L CB -0.715 41.351 42.059 0.011 0.000 0.896 15 L HN 0.775 8.867 8.230 0.010 0.144 0.435 16 Q N -1.483 118.327 119.800 0.017 0.000 2.061 16 Q HA -0.441 3.917 4.340 0.030 0.000 0.204 16 Q C 2.541 178.570 176.000 0.049 0.000 0.984 16 Q CA 3.178 58.996 55.803 0.024 0.000 0.846 16 Q CB -0.021 28.716 28.738 -0.002 0.000 0.902 16 Q HN 0.145 8.281 8.270 0.011 0.140 0.421 17 A N -1.392 121.452 122.820 0.040 0.000 1.873 17 A HA -0.285 4.087 4.320 0.087 0.000 0.215 17 A C 0.735 178.347 177.584 0.048 0.000 1.186 17 A CA 2.920 54.990 52.037 0.056 0.000 0.616 17 A CB -0.326 18.695 19.000 0.036 0.000 0.823 17 A HN 0.834 8.880 8.150 0.025 0.119 0.442 18 S N -4.240 111.479 115.700 0.032 0.000 2.602 18 S HA -0.008 4.477 4.470 0.025 0.000 0.246 18 S C -0.357 174.258 174.600 0.025 0.000 1.009 18 S CA -0.360 57.855 58.200 0.025 0.000 1.052 18 S CB -0.582 62.629 63.200 0.018 0.000 0.778 18 S HN -0.020 8.166 8.310 0.027 0.140 0.455 19 G N -0.582 108.238 108.800 0.034 0.000 5.310 19 G HA2 0.105 4.080 3.960 0.026 0.000 0.203 19 G HA3 0.105 4.116 3.960 0.026 -0.035 0.203 19 G C -1.445 173.484 174.900 0.047 0.000 0.800 19 G CA 0.188 45.307 45.100 0.032 0.000 0.754 19 G HN -0.441 7.672 8.290 0.045 0.204 0.308 20 N N 0.215 118.959 118.700 0.072 0.000 2.587 20 N HA -0.009 4.791 4.740 0.099 0.000 0.341 20 N C -0.603 175.025 175.510 0.197 0.000 0.585 20 N CA 1.274 54.398 53.050 0.124 0.000 1.401 20 N CB 0.944 39.499 38.487 0.114 0.000 1.700 20 N HN -0.316 8.106 8.380 0.070 0.000 1.698 21 H N 0.845 119.917 119.070 0.004 0.000 2.472 21 H HA 0.263 4.821 4.556 0.003 0.000 0.287 21 H C -0.244 175.086 175.328 0.003 0.000 1.112 21 H CA -0.736 55.314 56.048 0.003 0.000 1.021 21 H CB 0.952 30.716 29.762 0.004 0.000 1.635 21 H HN 0.407 8.716 8.280 0.234 0.112 0.559 22 A N -0.239 122.621 122.820 0.067 0.000 1.978 22 A HA -0.304 4.117 4.320 0.045 -0.074 0.220 22 A C 0.577 178.165 177.584 0.005 0.000 1.170 22 A CA 3.165 55.222 52.037 0.034 0.000 0.636 22 A CB -0.414 18.599 19.000 0.021 0.000 0.810 22 A HN 0.247 8.352 8.150 0.066 0.084 0.448 23 A N -2.335 120.467 122.820 -0.030 0.000 1.854 23 A HA -0.281 4.022 4.320 -0.028 0.000 0.214 23 A C 1.708 179.263 177.584 -0.049 0.000 1.192 23 A CA 2.826 54.835 52.037 -0.047 0.000 0.611 23 A CB -0.953 18.001 19.000 -0.077 0.000 0.832 23 A HN 0.201 8.300 8.150 -0.044 0.024 0.442 24 G N -3.588 105.157 108.800 -0.091 0.000 2.498 24 G HA2 -0.259 3.676 3.960 -0.041 0.000 0.219 24 G HA3 -0.259 3.673 3.960 -0.046 0.000 0.219 24 G C 1.098 176.018 174.900 0.032 0.000 1.119 24 G CA 1.695 46.772 45.100 -0.039 0.000 0.766 24 G HN 0.126 8.316 8.290 -0.167 0.000 0.552 25 I N 0.075 120.667 120.570 0.038 0.000 2.731 25 I HA -0.117 4.082 4.170 0.049 0.000 0.260 25 I C 0.968 177.097 176.117 0.021 0.000 1.138 25 I CA 1.030 62.355 61.300 0.042 0.000 1.461 25 I CB -0.174 37.857 38.000 0.051 0.000 1.128 25 I HN -0.098 7.948 8.210 0.024 0.179 0.438 26 L N -2.265 118.964 121.223 0.010 0.000 2.591 26 L HA -0.037 4.307 4.340 0.007 0.000 0.228 26 L C 0.584 177.454 176.870 0.000 0.000 1.133 26 L CA 1.656 56.499 54.840 0.004 0.000 0.880 26 L CB 1.142 43.201 42.059 0.000 0.000 1.033 26 L HN 0.227 8.247 8.230 0.007 0.214 0.450 27 T N -2.599 111.954 114.554 -0.001 0.000 3.941 27 T HA 0.051 4.400 4.350 -0.001 0.000 0.320 27 T C -0.754 173.946 174.700 -0.001 0.000 0.912 27 T CA -0.570 61.527 62.100 -0.004 0.000 0.989 27 T CB 0.779 69.639 68.868 -0.012 0.000 1.177 27 T HN -0.123 8.015 8.240 0.001 0.103 0.507 28 M N 0.000 119.606 119.600 0.009 0.000 2.572 28 M HA 0.000 4.503 4.480 0.024 -0.009 0.227 28 M CA 0.000 55.312 55.300 0.020 0.000 0.988 28 M CB 0.000 32.618 32.600 0.031 0.000 1.302 28 M HN 0.000 8.298 8.290 0.013 0.000 0.411