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 1ppt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPSQPTYPGD DAPVEDLIRF YDNLQQYLNV VTRHRY 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 4.046 3.960 0.144 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 P HA 0.411 nan 4.420 nan 0.000 0.269 2 P C 0.347 177.762 177.300 0.192 0.000 1.209 2 P CA -0.146 63.022 63.100 0.113 0.000 0.776 2 P CB 1.014 32.784 31.700 0.116 0.000 0.876 3 S N 0.817 116.580 115.700 0.105 0.000 2.603 3 S HA 0.100 4.657 4.470 0.144 0.000 0.268 3 S C 0.196 174.761 174.600 -0.059 0.000 1.317 3 S CA -0.853 57.390 58.200 0.073 0.000 1.012 3 S CB 0.644 63.862 63.200 0.030 0.000 0.926 3 S HN 0.617 nan 8.310 nan 0.000 0.539 4 Q N 1.529 121.197 119.800 -0.221 0.000 2.311 4 Q HA 0.218 4.644 4.340 0.144 0.000 0.272 4 Q C -2.204 173.602 176.000 -0.323 0.000 1.012 4 Q CA -1.504 53.875 55.803 -0.707 0.000 0.891 4 Q CB 0.145 28.548 28.738 -0.559 0.000 1.201 4 Q HN 0.474 nan 8.270 nan 0.000 0.391 5 P HA 0.057 nan 4.420 nan 0.000 0.272 5 P C -0.989 176.412 177.300 0.168 0.000 1.223 5 P CA -0.171 62.924 63.100 -0.007 0.000 0.784 5 P CB 0.712 32.424 31.700 0.021 0.000 0.923 6 T N 2.444 117.101 114.554 0.172 0.000 2.761 6 T HA 0.068 4.504 4.350 0.144 0.000 0.296 6 T C -0.201 174.566 174.700 0.112 0.000 0.934 6 T CA 0.175 62.352 62.100 0.128 0.000 1.091 6 T CB -0.482 68.416 68.868 0.050 0.000 0.896 6 T HN 0.186 nan 8.240 nan 0.000 0.515 7 Y N 7.855 128.029 120.300 -0.210 0.000 2.650 7 Y HA 0.181 4.814 4.550 0.139 0.000 0.331 7 Y C -1.130 174.503 175.900 -0.445 0.000 1.165 7 Y CA -2.371 55.280 58.100 -0.747 0.000 1.473 7 Y CB 0.744 38.896 38.460 -0.513 0.000 1.224 7 Y HN 0.494 nan 8.280 nan 0.000 0.533 8 P HA 0.161 nan 4.420 nan 0.000 0.242 8 P C -0.036 176.856 177.300 -0.679 0.000 1.197 8 P CA 1.233 63.975 63.100 -0.596 0.000 0.765 8 P CB 0.053 31.521 31.700 -0.386 0.000 0.936 9 G N 0.653 108.752 108.800 -1.168 0.000 2.640 9 G HA2 -0.133 3.914 3.960 0.144 0.000 0.686 9 G HA3 -0.133 3.914 3.960 0.144 0.000 0.686 9 G C -0.132 174.447 174.900 -0.534 0.000 1.229 9 G CA -0.318 44.440 45.100 -0.570 0.000 0.796 9 G HN -0.093 nan 8.290 nan 0.000 0.654 10 D N 0.109 120.440 120.400 -0.114 0.000 2.178 10 D HA -0.038 4.688 4.640 0.144 0.000 0.201 10 D C 1.423 177.695 176.300 -0.048 0.000 0.980 10 D CA 1.469 55.477 54.000 0.013 0.000 0.842 10 D CB 0.165 41.010 40.800 0.075 0.000 0.948 10 D HN 0.493 nan 8.370 nan 0.000 0.472 11 D N 0.220 120.574 120.400 -0.076 0.000 2.395 11 D HA 0.207 4.934 4.640 0.144 0.000 0.226 11 D C 0.245 176.495 176.300 -0.083 0.000 1.146 11 D CA -0.031 53.932 54.000 -0.061 0.000 0.830 11 D CB 0.203 40.976 40.800 -0.045 0.000 0.958 11 D HN 0.022 nan 8.370 nan 0.000 0.501 12 A N 2.125 124.867 122.820 -0.131 0.000 2.371 12 A HA 0.450 4.857 4.320 0.144 0.000 0.257 12 A C -2.079 175.461 177.584 -0.072 0.000 1.089 12 A CA -1.028 50.936 52.037 -0.122 0.000 0.794 12 A CB 0.178 19.058 19.000 -0.200 0.000 1.029 12 A HN -0.069 nan 8.150 nan 0.000 0.488 13 P HA 0.071 nan 4.420 nan 0.000 0.268 13 P C 1.037 178.327 177.300 -0.016 0.000 1.208 13 P CA -0.252 62.832 63.100 -0.027 0.000 0.777 13 P CB 0.349 32.037 31.700 -0.020 0.000 0.875 14 V N 1.763 121.673 119.914 -0.007 0.000 2.568 14 V HA -0.260 3.946 4.120 0.144 0.000 0.253 14 V C 2.426 178.530 176.094 0.015 0.000 1.072 14 V CA 2.457 64.760 62.300 0.004 0.000 1.084 14 V CB -1.502 30.321 31.823 -0.000 0.000 0.676 14 V HN 0.741 nan 8.190 nan 0.000 0.469 15 E N 0.100 120.308 120.200 0.013 0.000 2.152 15 E HA -0.227 4.209 4.350 0.144 0.000 0.192 15 E C 1.524 178.148 176.600 0.039 0.000 0.983 15 E CA 1.503 57.918 56.400 0.025 0.000 0.818 15 E CB -0.328 29.382 29.700 0.017 0.000 0.758 15 E HN 0.517 nan 8.360 nan 0.000 0.467 16 D N 0.950 121.364 120.400 0.024 0.000 2.183 16 D HA -0.049 4.677 4.640 0.144 0.000 0.203 16 D C 2.037 178.378 176.300 0.069 0.000 0.969 16 D CA 0.715 54.733 54.000 0.030 0.000 0.842 16 D CB -0.003 40.786 40.800 -0.019 0.000 0.957 16 D HN 0.269 nan 8.370 nan 0.000 0.484 17 L N 0.234 121.496 121.223 0.064 0.000 2.313 17 L HA 0.021 4.447 4.340 0.144 0.000 0.214 17 L C 2.294 179.300 176.870 0.228 0.000 1.119 17 L CA 0.299 55.231 54.840 0.152 0.000 0.809 17 L CB -0.014 42.104 42.059 0.097 0.000 0.933 17 L HN -0.010 nan 8.230 nan 0.000 0.449 18 I N -0.654 120.005 120.570 0.147 0.000 2.286 18 I HA -0.248 4.008 4.170 0.144 0.000 0.245 18 I C 2.735 178.980 176.117 0.213 0.000 1.104 18 I CA 1.023 62.422 61.300 0.165 0.000 1.397 18 I CB -0.202 37.849 38.000 0.085 0.000 1.072 18 I HN 0.178 nan 8.210 nan 0.000 0.417 19 R N 0.178 120.774 120.500 0.160 0.000 2.083 19 R HA -0.220 4.206 4.340 0.144 0.000 0.237 19 R C 2.379 178.784 176.300 0.176 0.000 1.137 19 R CA 1.965 58.148 56.100 0.139 0.000 0.951 19 R CB -0.465 29.899 30.300 0.107 0.000 0.851 19 R HN 0.281 nan 8.270 nan 0.000 0.434 20 F N 0.207 120.209 119.950 0.087 0.000 2.134 20 F HA -0.308 4.313 4.527 0.157 0.000 0.299 20 F C 2.212 178.093 175.800 0.135 0.000 1.097 20 F CA 1.553 59.609 58.000 0.094 0.000 1.264 20 F CB -0.402 38.660 39.000 0.103 0.000 1.001 20 F HN 0.046 nan 8.300 nan 0.000 0.479 21 Y N 1.568 121.868 120.300 0.001 0.000 2.114 21 Y HA -0.298 4.268 4.550 0.027 0.000 0.282 21 Y C 2.184 178.012 175.900 -0.120 0.000 1.165 21 Y CA 2.258 60.314 58.100 -0.073 0.000 1.148 21 Y CB -0.927 37.562 38.460 0.049 0.000 0.972 21 Y HN 0.097 nan 8.280 nan 0.000 0.504 22 D N -0.270 120.082 120.400 -0.079 0.000 2.144 22 D HA -0.173 4.553 4.640 0.144 0.000 0.199 22 D C 1.740 177.921 176.300 -0.198 0.000 0.984 22 D CA 1.645 55.542 54.000 -0.171 0.000 0.834 22 D CB -0.483 40.318 40.800 0.002 0.000 0.955 22 D HN 0.604 nan 8.370 nan 0.000 0.465 23 N N -0.044 118.552 118.700 -0.172 0.000 2.216 23 N HA -0.093 4.733 4.740 0.144 0.000 0.183 23 N C 1.732 177.103 175.510 -0.231 0.000 1.017 23 N CA 0.069 53.027 53.050 -0.153 0.000 0.861 23 N CB 0.085 38.512 38.487 -0.101 0.000 0.986 23 N HN -0.005 nan 8.380 nan 0.000 0.428 24 L N 1.838 122.798 121.223 -0.438 0.000 2.093 24 L HA -0.150 4.276 4.340 0.144 0.000 0.208 24 L C 2.375 179.130 176.870 -0.192 0.000 1.085 24 L CA 1.585 56.210 54.840 -0.359 0.000 0.755 24 L CB -0.682 41.020 42.059 -0.595 0.000 0.904 24 L HN 0.166 nan 8.230 nan 0.000 0.435 25 Q N -0.995 118.621 119.800 -0.307 0.000 2.030 25 Q HA -0.328 4.098 4.340 0.144 0.000 0.204 25 Q C 2.266 178.189 176.000 -0.128 0.000 0.986 25 Q CA 2.235 57.883 55.803 -0.257 0.000 0.843 25 Q CB -0.197 28.316 28.738 -0.376 0.000 0.904 25 Q HN 0.615 nan 8.270 nan 0.000 0.420 26 Q N -0.375 119.361 119.800 -0.106 0.000 2.014 26 Q HA -0.271 4.156 4.340 0.144 0.000 0.207 26 Q C 1.801 177.792 176.000 -0.014 0.000 0.993 26 Q CA 2.399 58.171 55.803 -0.052 0.000 0.850 26 Q CB -0.842 27.872 28.738 -0.040 0.000 0.916 26 Q HN 0.643 nan 8.270 nan 0.000 0.417 27 Y N -0.016 120.222 120.300 -0.103 0.000 2.097 27 Y HA -0.252 4.380 4.550 0.137 0.000 0.282 27 Y C 1.801 177.666 175.900 -0.059 0.000 1.152 27 Y CA 2.058 60.113 58.100 -0.075 0.000 1.136 27 Y CB -0.161 38.248 38.460 -0.083 0.000 0.975 27 Y HN 0.189 nan 8.280 nan 0.000 0.498 28 L N 0.202 121.376 121.223 -0.083 0.000 2.046 28 L HA -0.259 4.167 4.340 0.144 0.000 0.208 28 L C 2.143 178.943 176.870 -0.118 0.000 1.077 28 L CA 1.852 56.612 54.840 -0.134 0.000 0.747 28 L CB -0.803 41.234 42.059 -0.037 0.000 0.896 28 L HN 0.342 nan 8.230 nan 0.000 0.432 29 N N -0.487 118.170 118.700 -0.071 0.000 2.094 29 N HA -0.192 4.634 4.740 0.144 0.000 0.191 29 N C 1.827 177.300 175.510 -0.062 0.000 1.023 29 N CA 1.218 54.253 53.050 -0.026 0.000 0.857 29 N CB -0.061 38.403 38.487 -0.038 0.000 1.013 29 N HN 0.072 nan 8.380 nan 0.000 0.426 30 V N 0.583 120.421 119.914 -0.126 0.000 2.379 30 V HA -0.141 4.065 4.120 0.144 0.000 0.245 30 V C 2.192 178.187 176.094 -0.166 0.000 1.044 30 V CA 1.141 63.361 62.300 -0.133 0.000 1.036 30 V CB -0.200 31.544 31.823 -0.132 0.000 0.664 30 V HN 0.142 nan 8.190 nan 0.000 0.453 31 V N 0.858 120.600 119.914 -0.286 0.000 2.427 31 V HA -0.197 4.010 4.120 0.144 0.000 0.248 31 V C 2.546 178.559 176.094 -0.135 0.000 1.051 31 V CA 2.371 64.512 62.300 -0.265 0.000 1.048 31 V CB -0.876 30.669 31.823 -0.463 0.000 0.666 31 V HN 0.809 nan 8.190 nan 0.000 0.456 32 T N -2.256 112.241 114.554 -0.095 0.000 3.194 32 T HA 0.031 4.467 4.350 0.144 0.000 0.251 32 T C 0.896 175.613 174.700 0.028 0.000 1.132 32 T CA -0.137 61.945 62.100 -0.029 0.000 1.028 32 T CB -0.399 68.463 68.868 -0.010 0.000 0.976 32 T HN 0.570 nan 8.240 nan 0.000 0.535 33 R N 0.714 121.223 120.500 0.015 0.000 3.516 33 R HA -0.193 4.233 4.340 0.144 0.000 0.271 33 R C -0.304 176.086 176.300 0.150 0.000 1.098 33 R CA 0.955 57.081 56.100 0.044 0.000 0.732 33 R CB -2.807 27.515 30.300 0.037 0.000 1.152 33 R HN 0.723 nan 8.270 nan 0.000 0.455 34 H N 0.198 119.287 119.070 0.032 0.000 2.380 34 H HA 0.218 4.852 4.556 0.129 0.000 0.231 34 H C 0.346 175.735 175.328 0.103 0.000 1.415 34 H CA -0.655 55.489 56.048 0.160 0.000 1.433 34 H CB 0.316 30.164 29.762 0.142 0.000 1.544 34 H HN 0.178 nan 8.280 nan 0.000 0.503 35 R N 2.141 122.491 120.500 -0.251 0.000 2.328 35 R HA 0.034 4.460 4.340 0.144 0.000 0.206 35 R C -0.153 175.790 176.300 -0.594 0.000 0.990 35 R CA 0.140 56.028 56.100 -0.354 0.000 1.085 35 R CB -0.060 30.038 30.300 -0.338 0.000 0.998 35 R HN 0.352 nan 8.270 nan 0.000 0.484 36 Y N 0.000 120.050 120.300 -0.416 0.000 2.660 36 Y HA 0.000 4.628 4.550 0.130 0.000 0.201 36 Y CA 0.000 57.913 58.100 -0.312 0.000 1.940 36 Y CB 0.000 38.179 38.460 -0.468 0.000 1.050 36 Y HN 0.000 nan 8.280 nan 0.000 0.758