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 1htv_1_J DATA FIRST_RESID 1001 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYT 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 1001 F HA 0.000 nan 4.527 nan 0.000 0.279 1001 F C 0.000 175.786 175.800 -0.023 0.000 0.967 1001 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 1001 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 1002 V N 1.605 121.684 119.914 0.275 0.000 3.803 1002 V HA 0.015 4.135 4.120 -0.000 0.000 0.300 1002 V C 0.257 176.354 176.094 0.004 0.000 1.111 1002 V CA 0.277 62.651 62.300 0.122 0.000 1.189 1002 V CB 0.711 32.631 31.823 0.162 0.000 1.118 1002 V HN 0.904 nan 8.190 nan 0.000 0.486 1003 N N 3.026 121.718 118.700 -0.014 0.000 2.801 1003 N HA 0.270 5.010 4.740 -0.000 0.000 0.235 1003 N C -1.021 174.475 175.510 -0.023 0.000 1.069 1003 N CA -0.353 52.657 53.050 -0.066 0.000 0.946 1003 N CB 0.328 38.764 38.487 -0.084 0.000 1.212 1003 N HN 0.628 nan 8.380 nan 0.000 0.509 1004 Q N 1.274 121.094 119.800 0.035 0.000 2.522 1004 Q HA 0.181 4.521 4.340 -0.000 0.000 0.285 1004 Q C -1.312 174.702 176.000 0.023 0.000 0.982 1004 Q CA -0.582 55.222 55.803 0.001 0.000 0.805 1004 Q CB 1.365 30.138 28.738 0.058 0.000 1.457 1004 Q HN 0.605 nan 8.270 nan 0.000 0.394 1005 H N 0.547 119.667 119.070 0.083 0.000 2.732 1005 H HA 0.401 4.956 4.556 -0.000 0.000 0.351 1005 H C -0.279 175.086 175.328 0.060 0.000 1.090 1005 H CA 0.171 56.266 56.048 0.079 0.000 1.431 1005 H CB 0.679 30.471 29.762 0.049 0.000 1.447 1005 H HN 0.141 nan 8.280 nan 0.000 0.582 1006 L N 4.027 125.373 121.223 0.205 0.000 2.345 1006 L HA 0.365 4.705 4.340 -0.000 0.000 0.274 1006 L C -0.961 175.995 176.870 0.143 0.000 0.999 1006 L CA -0.393 54.516 54.840 0.115 0.000 0.849 1006 L CB 0.783 42.859 42.059 0.029 0.000 1.220 1006 L HN 0.656 nan 8.230 nan 0.000 0.422 1007 C N 1.797 121.190 119.300 0.156 0.000 2.707 1007 C HA 0.900 5.360 4.460 -0.000 0.000 0.313 1007 C C 1.116 176.200 174.990 0.156 0.000 1.209 1007 C CA -0.005 59.102 59.018 0.149 0.000 1.635 1007 C CB 1.178 28.984 27.740 0.111 0.000 2.206 1007 C HN 1.074 nan 8.230 nan 0.000 0.485 1008 G N 2.307 111.173 108.800 0.109 0.000 2.566 1008 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 1008 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 1008 G C 1.126 175.973 174.900 -0.089 0.000 1.225 1008 G CA 0.904 46.020 45.100 0.026 0.000 0.966 1008 G HN 1.639 nan 8.290 nan 0.000 0.560 1009 S N -0.552 115.014 115.700 -0.223 0.000 2.469 1009 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 1009 S C 1.699 176.114 174.600 -0.307 0.000 0.998 1009 S CA 1.916 59.935 58.200 -0.301 0.000 0.957 1009 S CB -0.430 62.572 63.200 -0.330 0.000 0.764 1009 S HN 0.722 nan 8.310 nan 0.000 0.514 1010 H N 0.612 119.642 119.070 -0.065 0.000 2.428 1010 H HA 0.134 4.691 4.556 0.001 0.000 0.296 1010 H C 2.091 177.366 175.328 -0.089 0.000 1.062 1010 H CA 1.301 57.310 56.048 -0.065 0.000 1.350 1010 H CB -0.353 29.386 29.762 -0.038 0.000 1.403 1010 H HN 0.391 nan 8.280 nan 0.000 0.533 1011 L N 0.736 121.977 121.223 0.029 0.000 2.109 1011 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 1011 L C 2.221 179.018 176.870 -0.123 0.000 1.086 1011 L CA 0.950 55.787 54.840 -0.005 0.000 0.760 1011 L CB -0.541 41.590 42.059 0.120 0.000 0.910 1011 L HN -0.081 nan 8.230 nan 0.000 0.437 1012 V N -0.135 119.645 119.914 -0.224 0.000 2.515 1012 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 1012 V C 2.590 178.531 176.094 -0.256 0.000 1.058 1012 V CA 1.600 63.691 62.300 -0.349 0.000 1.064 1012 V CB -0.578 31.012 31.823 -0.387 0.000 0.675 1012 V HN 0.547 nan 8.190 nan 0.000 0.461 1013 E N 1.211 121.319 120.200 -0.155 0.000 2.106 1013 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 1013 E C 2.095 178.661 176.600 -0.056 0.000 0.984 1013 E CA 1.590 57.956 56.400 -0.056 0.000 0.806 1013 E CB -0.429 29.253 29.700 -0.031 0.000 0.750 1013 E HN 0.480 nan 8.360 nan 0.000 0.458 1014 A N 0.474 123.216 122.820 -0.131 0.000 1.902 1014 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 1014 A C 2.070 179.517 177.584 -0.229 0.000 1.181 1014 A CA 1.374 53.300 52.037 -0.184 0.000 0.623 1014 A CB -0.646 18.206 19.000 -0.247 0.000 0.818 1014 A HN 0.346 nan 8.150 nan 0.000 0.443 1015 L N -1.731 119.282 121.223 -0.349 0.000 2.017 1015 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 1015 L C 2.366 178.942 176.870 -0.491 0.000 1.073 1015 L CA 1.918 56.408 54.840 -0.584 0.000 0.745 1015 L CB -1.611 39.747 42.059 -1.169 0.000 0.894 1015 L HN 0.615 nan 8.230 nan 0.000 0.432 1016 Y N -0.135 119.877 120.300 -0.480 0.000 2.165 1016 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 1016 Y C 2.366 178.240 175.900 -0.043 0.000 1.155 1016 Y CA 1.610 59.667 58.100 -0.071 0.000 1.164 1016 Y CB -0.272 38.188 38.460 0.001 0.000 0.978 1016 Y HN 0.111 nan 8.280 nan 0.000 0.513 1017 L N -1.412 119.720 121.223 -0.152 0.000 2.023 1017 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 1017 L C 2.563 179.327 176.870 -0.176 0.000 1.073 1017 L CA 1.266 55.983 54.840 -0.204 0.000 0.745 1017 L CB -0.964 41.034 42.059 -0.102 0.000 0.900 1017 L HN 0.173 nan 8.230 nan 0.000 0.435 1018 V N -0.793 119.036 119.914 -0.142 0.000 2.515 1018 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 1018 V C 2.171 178.216 176.094 -0.083 0.000 1.058 1018 V CA 1.903 64.142 62.300 -0.100 0.000 1.064 1018 V CB 0.102 31.873 31.823 -0.087 0.000 0.675 1018 V HN 0.614 nan 8.190 nan 0.000 0.461 1019 C N 0.223 119.473 119.300 -0.083 0.000 2.551 1019 C HA 0.553 5.013 4.460 -0.000 0.000 0.277 1019 C C 1.789 176.755 174.990 -0.039 0.000 1.349 1019 C CA -0.039 58.962 59.018 -0.028 0.000 1.750 1019 C CB -1.182 26.593 27.740 0.058 0.000 2.058 1019 C HN 0.893 nan 8.230 nan 0.000 0.518 1020 G N 2.213 110.946 108.800 -0.112 0.000 2.574 1020 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.282 1020 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.282 1020 G C 0.771 175.629 174.900 -0.070 0.000 1.257 1020 G CA 0.680 45.688 45.100 -0.153 0.000 0.956 1020 G HN 0.634 nan 8.290 nan 0.000 0.560 1021 E N 0.500 120.668 120.200 -0.053 0.000 2.333 1021 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 1021 E C 2.264 178.859 176.600 -0.008 0.000 1.007 1021 E CA 1.210 57.600 56.400 -0.017 0.000 0.845 1021 E CB -0.163 29.528 29.700 -0.014 0.000 0.766 1021 E HN 0.629 nan 8.360 nan 0.000 0.507 1022 R N 0.986 121.480 120.500 -0.010 0.000 2.148 1022 R HA 0.061 4.401 4.340 -0.000 0.000 0.227 1022 R C 1.153 177.439 176.300 -0.024 0.000 1.103 1022 R CA 0.651 56.747 56.100 -0.007 0.000 0.983 1022 R CB -0.337 29.959 30.300 -0.007 0.000 0.874 1022 R HN 0.310 nan 8.270 nan 0.000 0.451 1023 G N 0.282 109.071 108.800 -0.018 0.000 2.728 1023 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.294 1023 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.294 1023 G C -0.466 174.367 174.900 -0.111 0.000 1.342 1023 G CA -0.288 44.749 45.100 -0.105 0.000 0.866 1023 G HN 0.311 nan 8.290 nan 0.000 0.534 1024 F N -3.149 116.649 119.950 -0.254 0.000 2.877 1024 F HA 0.814 5.342 4.527 0.000 0.000 0.319 1024 F C -1.068 174.471 175.800 -0.436 0.000 1.174 1024 F CA -2.450 55.215 58.000 -0.558 0.000 0.903 1024 F CB 0.842 39.677 39.000 -0.274 0.000 1.357 1024 F HN 0.737 nan 8.300 nan 0.000 0.472 1025 F N 1.130 121.318 119.950 0.396 0.000 2.499 1025 F HA 0.426 4.953 4.527 0.000 0.000 0.333 1025 F C -1.179 174.862 175.800 0.402 0.000 1.138 1025 F CA -1.061 57.106 58.000 0.278 0.000 0.945 1025 F CB 1.265 40.351 39.000 0.144 0.000 1.181 1025 F HN 0.590 nan 8.300 nan 0.000 0.435 1026 Y N 4.377 124.932 120.300 0.426 0.000 2.650 1026 Y HA 0.511 5.061 4.550 -0.000 0.000 0.343 1026 Y C -0.017 176.006 175.900 0.205 0.000 1.078 1026 Y CA -0.627 57.648 58.100 0.293 0.000 1.356 1026 Y CB -0.053 38.583 38.460 0.293 0.000 1.204 1026 Y HN 0.777 nan 8.280 nan 0.000 0.508 1027 T N 0.000 114.532 114.554 -0.037 0.000 3.816 1027 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1027 T CA 0.000 62.047 62.100 -0.089 0.000 1.349 1027 T CB 0.000 68.889 68.868 0.035 0.000 0.612 1027 T HN 0.000 nan 8.240 nan 0.000 0.658