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 1plp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKVQYLTRS AIRRASTIEM PQQAC 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 M HA 0.000 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 D N 1.015 121.438 120.400 0.037 0.000 2.219 2 D HA -0.092 4.587 4.640 0.065 0.000 0.205 2 D C 1.073 177.427 176.300 0.090 0.000 0.970 2 D CA 2.639 56.675 54.000 0.060 0.000 0.851 2 D CB -0.766 40.063 40.800 0.048 0.000 0.943 2 D HN 0.295 8.680 8.370 0.026 0.000 0.488 3 K N -1.659 118.768 120.400 0.045 0.000 2.167 3 K HA -0.103 4.218 4.320 0.001 0.000 0.203 3 K C 1.611 178.256 176.600 0.076 0.000 1.052 3 K CA 2.527 58.828 56.287 0.024 0.000 0.956 3 K CB -0.499 31.982 32.500 -0.032 0.000 0.735 3 K HN -0.152 8.094 8.250 0.025 0.020 0.451 4 V N -0.046 119.905 119.914 0.062 0.000 2.591 4 V HA -0.222 3.934 4.120 0.061 0.000 0.249 4 V C 1.779 177.919 176.094 0.077 0.000 1.053 4 V CA 1.969 64.305 62.300 0.060 0.000 1.068 4 V CB -0.655 31.190 31.823 0.035 0.000 0.689 4 V HN -0.329 7.789 8.190 0.045 0.099 0.462 5 Q N -0.783 119.067 119.800 0.083 0.000 2.435 5 Q HA -0.197 4.170 4.340 0.045 0.000 0.207 5 Q C 2.484 178.537 176.000 0.088 0.000 0.956 5 Q CA 2.409 58.252 55.803 0.067 0.000 0.917 5 Q CB 0.112 28.880 28.738 0.050 0.000 0.997 5 Q HN 0.329 8.453 8.270 0.080 0.194 0.497 6 Y N 1.415 121.715 120.300 -0.000 0.000 2.243 6 Y HA -0.292 4.258 4.550 -0.000 0.000 0.293 6 Y C 1.121 177.021 175.900 -0.000 0.000 1.124 6 Y CA 3.549 61.649 58.100 -0.000 0.000 1.159 6 Y CB 0.025 38.485 38.460 -0.000 0.000 1.008 6 Y HN -0.728 7.537 8.280 0.252 0.167 0.527 7 L N -1.203 120.180 121.223 0.267 0.000 2.109 7 L HA -0.193 4.258 4.340 0.186 0.000 0.207 7 L C 2.642 179.540 176.870 0.047 0.000 1.086 7 L CA 2.493 57.430 54.840 0.163 0.000 0.760 7 L CB 0.117 42.264 42.059 0.147 0.000 0.910 7 L HN -0.598 7.794 8.230 0.269 0.000 0.437 8 T N 0.378 114.956 114.554 0.040 0.000 2.788 8 T HA -0.354 4.004 4.350 0.013 0.000 0.268 8 T C 1.563 176.252 174.700 -0.018 0.000 1.044 8 T CA 4.630 66.737 62.100 0.012 0.000 1.139 8 T CB -0.546 68.332 68.868 0.017 0.000 0.867 8 T HN -0.321 7.957 8.240 0.064 0.000 0.454 9 R N 0.461 120.933 120.500 -0.047 0.000 2.075 9 R HA -0.132 4.174 4.340 -0.056 0.000 0.226 9 R C 2.041 178.278 176.300 -0.105 0.000 1.114 9 R CA 3.411 59.461 56.100 -0.083 0.000 0.972 9 R CB 0.069 30.294 30.300 -0.124 0.000 0.869 9 R HN -0.613 7.532 8.270 -0.043 0.099 0.437 10 S N -0.344 115.274 115.700 -0.137 0.000 2.442 10 S HA -0.227 4.155 4.470 -0.147 0.000 0.236 10 S C 1.915 176.483 174.600 -0.053 0.000 1.007 10 S CA 3.265 61.394 58.200 -0.119 0.000 0.965 10 S CB -0.944 62.191 63.200 -0.108 0.000 0.773 10 S HN -0.214 7.929 8.310 -0.152 0.076 0.504 11 A N 2.248 125.047 122.820 -0.034 0.000 1.841 11 A HA -0.208 4.105 4.320 -0.011 0.000 0.214 11 A C 1.921 179.492 177.584 -0.022 0.000 1.195 11 A CA 2.832 54.859 52.037 -0.017 0.000 0.611 11 A CB -0.645 18.350 19.000 -0.007 0.000 0.835 11 A HN -0.386 7.588 8.150 -0.035 0.155 0.443 12 I N -4.409 116.146 120.570 -0.026 0.000 2.353 12 I HA -0.341 3.818 4.170 -0.018 0.000 0.248 12 I C 1.134 177.232 176.117 -0.031 0.000 1.119 12 I CA 2.447 63.733 61.300 -0.025 0.000 1.417 12 I CB -0.594 37.392 38.000 -0.023 0.000 1.078 12 I HN -0.860 7.333 8.210 -0.029 0.000 0.421 13 R N -1.023 119.450 120.500 -0.045 0.000 2.103 13 R HA -0.355 3.957 4.340 -0.045 0.000 0.242 13 R C 2.857 179.133 176.300 -0.039 0.000 1.142 13 R CA 3.001 59.070 56.100 -0.051 0.000 0.960 13 R CB 0.191 30.442 30.300 -0.081 0.000 0.858 13 R HN 0.340 8.455 8.270 -0.055 0.123 0.439 14 R N -2.864 117.615 120.500 -0.035 0.000 2.148 14 R HA -0.282 4.043 4.340 -0.024 0.000 0.223 14 R C 1.162 177.451 176.300 -0.017 0.000 1.088 14 R CA 2.885 58.970 56.100 -0.024 0.000 0.985 14 R CB 0.016 30.306 30.300 -0.018 0.000 0.880 14 R HN -0.418 7.724 8.270 -0.039 0.105 0.451 15 A N -4.097 118.713 122.820 -0.017 0.000 2.379 15 A HA 0.161 4.475 4.320 -0.011 0.000 0.236 15 A C -0.237 177.338 177.584 -0.014 0.000 1.272 15 A CA 0.022 52.052 52.037 -0.013 0.000 0.886 15 A CB -0.658 18.335 19.000 -0.011 0.000 0.962 15 A HN -0.833 7.160 8.150 -0.020 0.146 0.504 16 S N -1.569 114.120 115.700 -0.017 0.000 2.937 16 S HA 0.139 4.601 4.470 -0.014 0.000 0.252 16 S C -0.272 174.318 174.600 -0.017 0.000 1.022 16 S CA -0.131 58.059 58.200 -0.017 0.000 1.079 16 S CB 1.257 64.445 63.200 -0.020 0.000 1.035 16 S HN -0.614 7.480 8.310 -0.021 0.203 0.594 17 T N 2.328 116.873 114.554 -0.016 0.000 3.532 17 T HA 0.295 4.779 4.350 -0.014 -0.143 0.241 17 T C -0.740 173.954 174.700 -0.011 0.000 1.238 17 T CA -0.888 61.203 62.100 -0.015 0.000 1.405 17 T CB -0.152 68.705 68.868 -0.018 0.000 0.971 17 T HN -0.780 7.451 8.240 -0.015 0.000 0.640 18 I N 1.279 121.843 120.570 -0.009 0.000 3.534 18 I HA 0.146 4.312 4.170 -0.007 0.000 0.251 18 I C 1.050 177.163 176.117 -0.006 0.000 1.136 18 I CA 0.718 62.014 61.300 -0.007 0.000 1.475 18 I CB 0.361 38.357 38.000 -0.006 0.000 1.526 18 I HN -0.439 7.766 8.210 -0.010 0.000 0.454 19 E N 0.809 121.005 120.200 -0.006 0.000 2.008 19 E HA -0.150 4.197 4.350 -0.005 0.000 0.191 19 E C 0.123 176.720 176.600 -0.006 0.000 0.986 19 E CA 1.387 57.784 56.400 -0.006 0.000 0.807 19 E CB -0.112 29.584 29.700 -0.005 0.000 0.766 19 E HN 0.039 8.395 8.360 -0.007 0.000 0.450 20 M N 0.277 119.873 119.600 -0.007 0.000 2.342 20 M HA 0.411 4.887 4.480 -0.007 0.000 0.332 20 M C -2.208 174.086 176.300 -0.009 0.000 1.166 20 M CA -2.027 53.269 55.300 -0.008 0.000 1.086 20 M CB 0.622 33.217 32.600 -0.008 0.000 1.541 20 M HN -0.385 7.901 8.290 -0.008 0.000 0.462 21 P HA 0.141 4.556 4.420 -0.009 0.000 0.276 21 P C -1.055 176.238 177.300 -0.012 0.000 1.261 21 P CA -0.594 62.501 63.100 -0.009 0.000 0.800 21 P CB 0.591 32.287 31.700 -0.007 0.000 1.066 22 Q N -1.344 118.448 119.800 -0.013 0.000 2.743 22 Q HA 0.173 4.504 4.340 -0.016 0.000 0.219 22 Q C -2.508 173.481 176.000 -0.019 0.000 0.779 22 Q CA 0.433 56.226 55.803 -0.017 0.000 1.089 22 Q CB 1.305 30.030 28.738 -0.022 0.000 1.603 22 Q HN 0.119 8.382 8.270 -0.012 0.000 0.511 23 Q N 3.854 123.645 119.800 -0.016 0.000 2.786 23 Q HA 0.285 4.615 4.340 -0.017 0.000 0.240 23 Q C -0.395 175.598 176.000 -0.012 0.000 0.928 23 Q CA -0.481 55.314 55.803 -0.013 0.000 0.721 23 Q CB 1.072 29.805 28.738 -0.007 0.000 1.318 23 Q HN 0.443 8.705 8.270 -0.014 0.000 0.474 24 A N 4.011 126.820 122.820 -0.018 0.000 1.346 24 A HA -0.363 3.944 4.320 -0.022 0.000 0.342 24 A C -0.160 177.416 177.584 -0.012 0.000 1.689 24 A CA 1.919 53.948 52.037 -0.014 0.000 1.090 24 A CB -1.591 17.408 19.000 -0.000 0.000 1.472 24 A HN 0.580 8.713 8.150 -0.028 0.000 0.721 25 C N 0.000 119.296 119.300 -0.007 0.000 0.000 25 C HA 0.000 4.456 4.460 -0.007 0.000 0.000 25 C CA 0.000 59.015 59.018 -0.005 0.000 0.000 25 C CB 0.000 27.739 27.740 -0.001 0.000 0.000 25 C HN 0.000 8.209 8.230 -0.004 0.018 0.000