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 3a0b_1_y DATA FIRST_RESID 5001 DATA SEQUENCE IAQLTMIAMI GIAGPMIIFL LAVRRGNL 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 5001 I HA 0.000 nan 4.170 nan 0.000 0.288 5001 I C 0.000 176.118 176.117 0.002 0.000 1.063 5001 I CA 0.000 61.301 61.300 0.002 0.000 1.566 5001 I CB 0.000 38.001 38.000 0.001 0.000 1.214 5002 A N 3.602 126.423 122.820 0.002 0.000 2.291 5002 A HA 0.558 4.878 4.320 0.000 0.000 0.311 5002 A C 0.395 177.980 177.584 0.002 0.000 1.224 5002 A CA -0.307 51.731 52.037 0.002 0.000 0.821 5002 A CB 0.637 19.639 19.000 0.002 0.000 1.172 5002 A HN 0.345 nan 8.150 nan 0.000 0.494 5003 Q N 4.021 123.822 119.800 0.002 0.000 2.282 5003 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 5003 Q C 0.364 176.366 176.000 0.003 0.000 0.915 5003 Q CA 0.476 56.281 55.803 0.003 0.000 0.949 5003 Q CB -0.644 28.095 28.738 0.003 0.000 1.035 5003 Q HN 0.809 nan 8.270 nan 0.000 0.484 5004 L N 1.015 122.240 121.223 0.003 0.000 2.265 5004 L HA -0.140 4.200 4.340 0.000 0.000 0.215 5004 L C 2.328 179.201 176.870 0.004 0.000 1.117 5004 L CA 1.689 56.531 54.840 0.004 0.000 0.782 5004 L CB -0.954 41.107 42.059 0.003 0.000 0.914 5004 L HN 0.375 nan 8.230 nan 0.000 0.441 5005 T N -3.411 111.145 114.554 0.004 0.000 2.812 5005 T HA -0.137 4.213 4.350 0.000 0.000 0.264 5005 T C 1.933 176.636 174.700 0.006 0.000 1.042 5005 T CA 0.620 62.723 62.100 0.005 0.000 1.140 5005 T CB -0.077 68.794 68.868 0.005 0.000 0.870 5005 T HN 0.047 nan 8.240 nan 0.000 0.445 5006 M N 1.157 120.760 119.600 0.005 0.000 2.059 5006 M HA 0.114 4.594 4.480 0.000 0.000 0.259 5006 M C 2.535 178.838 176.300 0.006 0.000 1.072 5006 M CA 1.411 56.715 55.300 0.005 0.000 1.117 5006 M CB -1.119 31.483 32.600 0.004 0.000 1.320 5006 M HN 0.358 nan 8.290 nan 0.000 0.408 5007 I N 0.324 120.897 120.570 0.005 0.000 2.264 5007 I HA -0.258 3.912 4.170 0.000 0.000 0.248 5007 I C 2.283 178.404 176.117 0.007 0.000 1.111 5007 I CA 1.671 62.974 61.300 0.006 0.000 1.382 5007 I CB -0.150 37.853 38.000 0.005 0.000 1.060 5007 I HN 0.199 nan 8.210 nan 0.000 0.418 5008 A N 0.534 123.358 122.820 0.007 0.000 1.968 5008 A HA -0.132 4.188 4.320 0.000 0.000 0.217 5008 A C 2.333 179.924 177.584 0.011 0.000 1.169 5008 A CA 1.358 53.401 52.037 0.009 0.000 0.638 5008 A CB -0.461 18.544 19.000 0.008 0.000 0.812 5008 A HN 0.514 nan 8.150 nan 0.000 0.446 5009 M N -0.200 119.407 119.600 0.010 0.000 2.098 5009 M HA -0.033 4.447 4.480 0.000 0.000 0.262 5009 M C 2.296 178.603 176.300 0.012 0.000 1.072 5009 M CA 1.690 56.997 55.300 0.012 0.000 1.133 5009 M CB -0.429 32.177 32.600 0.010 0.000 1.344 5009 M HN 0.681 nan 8.290 nan 0.000 0.414 5010 I N -1.217 119.359 120.570 0.010 0.000 2.335 5010 I HA -0.123 4.047 4.170 0.000 0.000 0.251 5010 I C 1.898 178.022 176.117 0.012 0.000 1.129 5010 I CA 1.828 63.134 61.300 0.010 0.000 1.402 5010 I CB -1.126 36.879 38.000 0.008 0.000 1.069 5010 I HN 0.211 nan 8.210 nan 0.000 0.424 5011 G N 2.166 110.973 108.800 0.012 0.000 2.637 5011 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 5011 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 5011 G C 1.655 176.567 174.900 0.019 0.000 1.289 5011 G CA 0.912 46.020 45.100 0.014 0.000 0.816 5011 G HN 0.548 nan 8.290 nan 0.000 0.580 5012 I N 1.540 122.123 120.570 0.022 0.000 2.730 5012 I HA -0.197 3.973 4.170 0.000 0.000 0.266 5012 I C 2.655 178.796 176.117 0.040 0.000 1.228 5012 I CA 1.188 62.508 61.300 0.033 0.000 1.445 5012 I CB -0.053 37.968 38.000 0.035 0.000 1.102 5012 I HN 0.234 nan 8.210 nan 0.000 0.464 5013 A N 0.761 123.598 122.820 0.030 0.000 1.832 5013 A HA -0.071 4.249 4.320 0.000 0.000 0.214 5013 A C 2.345 179.947 177.584 0.030 0.000 1.200 5013 A CA 1.481 53.535 52.037 0.027 0.000 0.610 5013 A CB -1.566 17.445 19.000 0.018 0.000 0.842 5013 A HN 0.466 nan 8.150 nan 0.000 0.444 5014 G N -0.797 108.018 108.800 0.026 0.000 2.509 5014 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 5014 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 5014 G C -0.697 174.223 174.900 0.034 0.000 1.124 5014 G CA 1.114 46.229 45.100 0.025 0.000 0.776 5014 G HN 0.558 nan 8.290 nan 0.000 0.547 5015 P HA 0.206 nan 4.420 nan 0.000 0.252 5015 P C 1.548 178.902 177.300 0.089 0.000 1.211 5015 P CA 0.261 63.390 63.100 0.048 0.000 0.824 5015 P CB 0.498 32.217 31.700 0.032 0.000 1.077 5016 M N -0.764 118.898 119.600 0.104 0.000 2.371 5016 M HA 0.203 4.684 4.480 0.000 0.000 0.246 5016 M C 1.274 177.645 176.300 0.118 0.000 1.103 5016 M CA 0.377 55.784 55.300 0.179 0.000 1.010 5016 M CB -0.335 32.373 32.600 0.181 0.000 1.457 5016 M HN 0.020 nan 8.290 nan 0.000 0.486 5017 I N -2.877 117.737 120.570 0.073 0.000 3.427 5017 I HA 0.085 4.255 4.170 0.000 0.000 0.288 5017 I C 1.677 177.825 176.117 0.051 0.000 1.249 5017 I CA 1.104 62.426 61.300 0.037 0.000 1.421 5017 I CB -0.255 37.759 38.000 0.023 0.000 1.086 5017 I HN 0.115 nan 8.210 nan 0.000 0.448 5018 I N -0.337 120.284 120.570 0.085 0.000 3.228 5018 I HA -0.020 4.150 4.170 0.000 0.000 0.279 5018 I C 2.153 178.366 176.117 0.160 0.000 1.221 5018 I CA 0.479 61.833 61.300 0.089 0.000 1.458 5018 I CB 0.075 38.117 38.000 0.069 0.000 1.105 5018 I HN 0.386 nan 8.210 nan 0.000 0.445 5019 F N 1.690 121.640 119.950 -0.000 0.000 2.163 5019 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 5019 F C 2.154 177.954 175.800 -0.000 0.000 1.094 5019 F CA 1.161 59.161 58.000 -0.000 0.000 1.290 5019 F CB 0.180 39.180 39.000 -0.000 0.000 1.017 5019 F HN 0.066 nan 8.300 nan 0.000 0.483 5020 L N -0.737 120.425 121.223 -0.101 0.000 2.376 5020 L HA -0.059 4.281 4.340 0.000 0.000 0.219 5020 L C 1.548 178.374 176.870 -0.074 0.000 1.133 5020 L CA 1.207 55.911 54.840 -0.226 0.000 0.816 5020 L CB -0.918 41.026 42.059 -0.191 0.000 0.933 5020 L HN 0.135 nan 8.230 nan 0.000 0.449 5021 L N 0.072 121.297 121.223 0.004 0.000 2.375 5021 L HA 0.207 4.547 4.340 0.000 0.000 0.215 5021 L C 2.526 179.419 176.870 0.038 0.000 1.108 5021 L CA 1.363 56.214 54.840 0.017 0.000 0.830 5021 L CB -0.955 41.119 42.059 0.025 0.000 0.959 5021 L HN 0.520 nan 8.230 nan 0.000 0.457 5022 A N -1.352 121.516 122.820 0.079 0.000 1.997 5022 A HA -0.025 4.295 4.320 0.000 0.000 0.212 5022 A C 2.194 179.829 177.584 0.086 0.000 1.178 5022 A CA 0.785 52.875 52.037 0.088 0.000 0.698 5022 A CB -0.204 18.867 19.000 0.118 0.000 0.842 5022 A HN 0.121 nan 8.150 nan 0.000 0.458 5023 V N -0.447 119.524 119.914 0.095 0.000 2.951 5023 V HA 0.030 4.150 4.120 0.000 0.000 0.255 5023 V C 2.138 178.237 176.094 0.009 0.000 1.088 5023 V CA 1.183 63.522 62.300 0.066 0.000 1.109 5023 V CB -0.547 31.313 31.823 0.062 0.000 0.724 5023 V HN 0.499 nan 8.190 nan 0.000 0.471 5024 R N -0.167 120.328 120.500 -0.010 0.000 2.254 5024 R HA 0.212 4.552 4.340 0.000 0.000 0.195 5024 R C 0.621 176.921 176.300 -0.000 0.000 0.957 5024 R CA 0.007 56.097 56.100 -0.018 0.000 1.024 5024 R CB 0.092 30.373 30.300 -0.032 0.000 0.952 5024 R HN 0.482 nan 8.270 nan 0.000 0.484 5025 R N -0.578 119.930 120.500 0.014 0.000 1.141 5025 R HA -0.187 4.153 4.340 0.000 0.000 0.417 5025 R C -0.940 175.367 176.300 0.011 0.000 1.358 5025 R CA 0.836 56.947 56.100 0.018 0.000 1.340 5025 R CB -0.744 29.565 30.300 0.015 0.000 3.720 5025 R HN 0.456 nan 8.270 nan 0.000 0.490 5026 G N 3.390 112.198 108.800 0.013 0.000 4.034 5026 G HA2 0.141 4.101 3.960 0.000 0.000 0.243 5026 G HA3 0.141 4.101 3.960 0.000 0.000 0.243 5026 G C -0.610 174.296 174.900 0.010 0.000 3.856 5026 G CA -0.045 45.060 45.100 0.009 0.000 0.558 5026 G HN 0.841 nan 8.290 nan 0.000 0.231 5027 N N -0.219 118.487 118.700 0.010 0.000 2.726 5027 N HA -0.180 4.560 4.740 0.000 0.000 0.287 5027 N C 0.684 176.200 175.510 0.010 0.000 1.052 5027 N CA 0.703 53.758 53.050 0.009 0.000 0.805 5027 N CB -0.459 38.032 38.487 0.006 0.000 0.944 5027 N HN 0.572 nan 8.380 nan 0.000 0.574 5028 L N 0.000 121.231 121.223 0.013 0.000 2.949 5028 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5028 L CA 0.000 54.849 54.840 0.014 0.000 0.813 5028 L CB 0.000 42.071 42.059 0.019 0.000 0.961 5028 L HN 0.000 nan 8.230 nan 0.000 0.502