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 2om1_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 2 I N 0.213 120.723 120.570 -0.101 0.000 2.286 2 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 2 I C 2.387 178.410 176.117 -0.156 0.000 1.115 2 I CA 1.464 62.570 61.300 -0.324 0.000 1.392 2 I CB -0.042 37.441 38.000 -0.861 0.000 1.065 2 I HN 0.213 nan 8.210 nan 0.000 0.418 3 V N 0.887 120.737 119.914 -0.107 0.000 2.379 3 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 3 V C 2.308 178.383 176.094 -0.031 0.000 1.044 3 V CA 1.810 64.070 62.300 -0.067 0.000 1.036 3 V CB -0.644 31.146 31.823 -0.055 0.000 0.664 3 V HN 0.396 nan 8.190 nan 0.000 0.453 4 E N -0.053 120.139 120.200 -0.013 0.000 2.072 4 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 4 E C 2.200 178.810 176.600 0.015 0.000 0.985 4 E CA 1.206 57.609 56.400 0.004 0.000 0.801 4 E CB -0.316 29.392 29.700 0.014 0.000 0.750 4 E HN 0.615 nan 8.360 nan 0.000 0.452 5 Q N -0.749 119.069 119.800 0.030 0.000 2.079 5 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 5 Q C 1.046 177.068 176.000 0.036 0.000 0.974 5 Q CA 1.618 57.453 55.803 0.054 0.000 0.840 5 Q CB 0.071 28.880 28.738 0.119 0.000 0.898 5 Q HN 0.364 nan 8.270 nan 0.000 0.430 6 c N -1.552 117.053 118.600 0.010 0.000 3.392 6 c HA 0.282 4.852 4.570 -0.000 0.000 0.301 6 c C 1.813 175.896 174.090 -0.011 0.000 1.354 6 c CA -0.682 55.648 56.329 0.002 0.000 1.732 6 c CB -0.256 42.246 42.510 -0.013 0.000 2.269 6 c HN 0.588 nan 8.230 nan 0.000 0.673 7 C N 0.785 120.076 119.300 -0.015 0.000 2.926 7 C HA 0.075 4.535 4.460 -0.000 0.000 0.272 7 C C 2.411 177.397 174.990 -0.007 0.000 1.249 7 C CA 0.613 59.622 59.018 -0.015 0.000 1.691 7 C CB -1.316 26.410 27.740 -0.022 0.000 1.983 7 C HN 0.690 nan 8.230 nan 0.000 0.615 8 T N 0.755 115.308 114.554 -0.001 0.000 2.837 8 T HA 0.026 4.376 4.350 -0.000 0.000 0.248 8 T C 0.947 175.650 174.700 0.005 0.000 1.033 8 T CA 1.158 63.259 62.100 0.002 0.000 1.150 8 T CB -0.118 68.753 68.868 0.005 0.000 0.865 8 T HN 0.582 nan 8.240 nan 0.000 0.425 9 S N 0.548 116.253 115.700 0.009 0.000 2.607 9 S HA 0.653 5.123 4.470 -0.000 0.000 0.303 9 S C -0.360 174.248 174.600 0.013 0.000 1.086 9 S CA -1.041 57.165 58.200 0.011 0.000 0.995 9 S CB 0.880 64.089 63.200 0.015 0.000 1.084 9 S HN 0.312 nan 8.310 nan 0.000 0.507 10 I N 1.388 121.966 120.570 0.012 0.000 2.598 10 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 10 I C -0.072 176.058 176.117 0.022 0.000 1.140 10 I CA -0.394 60.913 61.300 0.012 0.000 1.420 10 I CB -0.068 37.937 38.000 0.008 0.000 1.387 10 I HN 0.565 nan 8.210 nan 0.000 0.553 11 c N 5.494 124.109 118.600 0.025 0.000 2.350 11 c HA 0.346 4.916 4.570 -0.000 0.000 0.348 11 c C 0.973 175.082 174.090 0.031 0.000 1.260 11 c CA -0.646 55.709 56.329 0.043 0.000 1.966 11 c CB 0.627 43.176 42.510 0.064 0.000 2.380 11 c HN 0.901 nan 8.230 nan 0.000 0.535 12 S N 3.290 119.015 115.700 0.041 0.000 2.608 12 S HA 0.270 4.740 4.470 -0.000 0.000 0.261 12 S C 1.070 175.659 174.600 -0.018 0.000 1.314 12 S CA -0.528 57.679 58.200 0.012 0.000 0.992 12 S CB 0.300 63.532 63.200 0.055 0.000 0.935 12 S HN 0.634 nan 8.310 nan 0.000 0.564 13 L N -0.103 121.048 121.223 -0.121 0.000 2.079 13 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 13 L C 2.288 179.081 176.870 -0.128 0.000 1.081 13 L CA 1.604 56.346 54.840 -0.162 0.000 0.752 13 L CB -0.858 41.038 42.059 -0.271 0.000 0.896 13 L HN 0.712 nan 8.230 nan 0.000 0.433 14 Y N 0.287 120.601 120.300 0.024 0.000 2.224 14 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 14 Y C 2.786 178.697 175.900 0.019 0.000 1.146 14 Y CA 1.071 59.181 58.100 0.017 0.000 1.182 14 Y CB -0.704 37.761 38.460 0.009 0.000 0.983 14 Y HN 0.235 nan 8.280 nan 0.000 0.524 15 Q N -0.313 119.589 119.800 0.170 0.000 2.079 15 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 15 Q C 2.247 178.329 176.000 0.137 0.000 0.974 15 Q CA 1.268 57.144 55.803 0.122 0.000 0.840 15 Q CB -0.326 28.480 28.738 0.113 0.000 0.898 15 Q HN 0.472 nan 8.270 nan 0.000 0.430 16 L N 0.706 122.020 121.223 0.152 0.000 2.191 16 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 16 L C 2.260 179.257 176.870 0.211 0.000 1.103 16 L CA 0.915 55.893 54.840 0.230 0.000 0.769 16 L CB -0.338 41.791 42.059 0.117 0.000 0.908 16 L HN 0.319 nan 8.230 nan 0.000 0.438 17 E N 0.306 120.575 120.200 0.114 0.000 2.333 17 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 17 E C 1.605 178.220 176.600 0.025 0.000 1.007 17 E CA 0.492 56.941 56.400 0.081 0.000 0.845 17 E CB 0.134 29.889 29.700 0.092 0.000 0.766 17 E HN 0.470 nan 8.360 nan 0.000 0.507 18 N N -0.184 118.481 118.700 -0.059 0.000 2.364 18 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 18 N C 0.625 175.915 175.510 -0.367 0.000 1.022 18 N CA 0.989 53.888 53.050 -0.253 0.000 0.883 18 N CB -0.132 38.106 38.487 -0.414 0.000 0.965 18 N HN 0.367 nan 8.380 nan 0.000 0.438 19 Y N -0.201 120.108 120.300 0.016 0.000 2.466 19 Y HA 0.210 4.760 4.550 0.000 0.000 0.272 19 Y C 1.056 176.962 175.900 0.009 0.000 1.169 19 Y CA -0.764 57.342 58.100 0.010 0.000 1.285 19 Y CB -0.251 38.214 38.460 0.007 0.000 1.078 19 Y HN -0.107 nan 8.280 nan 0.000 0.523 20 C N 1.460 120.822 119.300 0.103 0.000 2.689 20 C HA 0.049 4.509 4.460 -0.000 0.000 0.409 20 C C 1.037 176.054 174.990 0.045 0.000 1.293 20 C CA -0.882 58.177 59.018 0.068 0.000 2.136 20 C CB -0.558 27.211 27.740 0.047 0.000 2.719 20 C HN 0.508 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.501 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667