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 1n0w_1_B DATA FIRST_RESID 1519 DATA SEQUENCE PTLLGFHTAS GKKVKIAKES LDKVKNLFDE KEQ 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 1519 P HA 0.000 nan 4.420 nan 0.000 0.216 1519 P C 0.000 177.322 177.300 0.037 0.000 1.155 1519 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1519 P CB 0.000 31.711 31.700 0.018 0.000 0.726 1520 T N -3.227 111.365 114.554 0.063 0.000 2.964 1520 T HA 0.163 4.512 4.350 -0.000 0.000 0.249 1520 T C 1.640 176.451 174.700 0.185 0.000 1.000 1520 T CA 0.065 62.247 62.100 0.136 0.000 0.992 1520 T CB -0.277 68.703 68.868 0.188 0.000 1.087 1520 T HN 0.215 nan 8.240 nan 0.000 0.489 1521 L N 0.686 121.959 121.223 0.083 0.000 2.275 1521 L HA 0.251 4.591 4.340 -0.000 0.000 0.215 1521 L C 1.941 178.817 176.870 0.010 0.000 1.119 1521 L CA 0.978 55.841 54.840 0.039 0.000 0.790 1521 L CB -0.377 41.683 42.059 0.002 0.000 0.919 1521 L HN 0.280 nan 8.230 nan 0.000 0.443 1522 L N -1.111 120.115 121.223 0.006 0.000 2.640 1522 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 1522 L C 1.119 177.954 176.870 -0.059 0.000 1.123 1522 L CA -0.311 54.508 54.840 -0.033 0.000 0.900 1522 L CB -0.160 41.887 42.059 -0.020 0.000 1.146 1522 L HN 0.138 nan 8.230 nan 0.000 0.484 1523 G N -0.909 107.871 108.800 -0.033 0.000 2.938 1523 G HA2 0.535 4.495 3.960 -0.000 0.000 0.258 1523 G HA3 0.535 4.495 3.960 -0.000 0.000 0.258 1523 G C -1.156 173.680 174.900 -0.106 0.000 1.356 1523 G CA -0.473 44.603 45.100 -0.039 0.000 1.052 1523 G HN -0.171 nan 8.290 nan 0.000 0.550 1524 F N -0.863 119.062 119.950 -0.042 0.000 2.399 1524 F HA 0.592 5.119 4.527 -0.000 0.000 0.328 1524 F C 0.330 176.045 175.800 -0.141 0.000 1.084 1524 F CA -0.095 57.900 58.000 -0.009 0.000 1.053 1524 F CB 2.054 41.048 39.000 -0.009 0.000 1.209 1524 F HN 0.278 nan 8.300 nan 0.000 0.502 1525 H N -1.621 117.569 119.070 0.199 0.000 2.821 1525 H HA 0.392 4.948 4.556 -0.000 0.000 0.373 1525 H C -0.315 175.083 175.328 0.117 0.000 1.165 1525 H CA -0.903 55.215 56.048 0.116 0.000 1.154 1525 H CB 1.555 31.352 29.762 0.058 0.000 1.765 1525 H HN 0.618 nan 8.280 nan 0.000 0.549 1526 T N -1.198 113.473 114.554 0.194 0.000 2.766 1526 T HA 0.296 4.646 4.350 -0.000 0.000 0.295 1526 T C 1.463 176.236 174.700 0.122 0.000 1.024 1526 T CA -0.218 61.958 62.100 0.127 0.000 1.018 1526 T CB 0.923 69.840 68.868 0.081 0.000 1.002 1526 T HN 0.691 nan 8.240 nan 0.000 0.532 1527 A N 0.874 123.745 122.820 0.086 0.000 2.172 1527 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 1527 A C 2.323 179.936 177.584 0.048 0.000 1.154 1527 A CA 1.153 53.228 52.037 0.063 0.000 0.701 1527 A CB -1.088 17.941 19.000 0.049 0.000 0.789 1527 A HN 1.053 nan 8.150 nan 0.000 0.465 1528 S N -2.330 113.402 115.700 0.052 0.000 2.575 1528 S HA 0.405 4.875 4.470 -0.000 0.000 0.215 1528 S C 1.311 175.939 174.600 0.046 0.000 0.966 1528 S CA 0.820 59.044 58.200 0.040 0.000 0.911 1528 S CB -0.103 63.118 63.200 0.036 0.000 0.780 1528 S HN 1.764 nan 8.310 nan 0.000 0.514 1529 G N 1.142 109.982 108.800 0.068 0.000 2.157 1529 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 1529 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 1529 G C -0.188 174.807 174.900 0.158 0.000 0.982 1529 G CA -0.194 44.951 45.100 0.075 0.000 0.650 1529 G HN 0.557 nan 8.290 nan 0.000 0.527 1530 K N 0.558 121.047 120.400 0.148 0.000 2.258 1530 K HA 0.447 4.766 4.320 -0.000 0.000 0.284 1530 K C 0.453 177.125 176.600 0.121 0.000 1.051 1530 K CA -0.690 55.673 56.287 0.127 0.000 0.923 1530 K CB 1.255 33.796 32.500 0.068 0.000 1.046 1530 K HN 0.137 nan 8.250 nan 0.000 0.474 1531 K N 1.929 122.364 120.400 0.059 0.000 2.436 1531 K HA 0.014 4.334 4.320 -0.000 0.000 0.275 1531 K C -0.776 175.762 176.600 -0.103 0.000 0.999 1531 K CA -0.026 56.148 56.287 -0.189 0.000 0.980 1531 K CB 0.602 33.017 32.500 -0.142 0.000 0.919 1531 K HN 0.278 nan 8.250 nan 0.000 0.484 1532 V N 5.975 125.814 119.914 -0.124 0.000 2.364 1532 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 1532 V C -0.005 176.066 176.094 -0.039 0.000 1.036 1532 V CA -0.581 61.694 62.300 -0.042 0.000 0.880 1532 V CB 0.940 32.761 31.823 -0.002 0.000 0.991 1532 V HN 0.719 nan 8.190 nan 0.000 0.460 1533 K N 5.635 126.018 120.400 -0.028 0.000 2.205 1533 K HA 0.630 4.950 4.320 -0.000 0.000 0.279 1533 K C -0.815 175.775 176.600 -0.017 0.000 1.027 1533 K CA -0.272 56.003 56.287 -0.020 0.000 0.932 1533 K CB 1.423 33.913 32.500 -0.015 0.000 1.032 1533 K HN 0.530 nan 8.250 nan 0.000 0.466 1534 I N 2.314 122.878 120.570 -0.009 0.000 2.447 1534 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 1534 I C -0.064 176.051 176.117 -0.003 0.000 1.023 1534 I CA -0.924 60.371 61.300 -0.007 0.000 1.083 1534 I CB 1.896 39.898 38.000 0.003 0.000 1.245 1534 I HN 0.641 nan 8.210 nan 0.000 0.434 1535 A N 6.087 128.903 122.820 -0.007 0.000 2.477 1535 A HA 0.144 4.463 4.320 -0.000 0.000 0.246 1535 A C 1.453 179.036 177.584 -0.001 0.000 1.078 1535 A CA -0.236 51.798 52.037 -0.004 0.000 0.770 1535 A CB 0.271 19.267 19.000 -0.007 0.000 1.011 1535 A HN 0.963 nan 8.150 nan 0.000 0.494 1536 K N 1.629 122.029 120.400 0.001 0.000 2.152 1536 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 1536 K C 0.861 177.463 176.600 0.003 0.000 1.048 1536 K CA 2.051 58.340 56.287 0.004 0.000 0.933 1536 K CB -0.170 32.333 32.500 0.004 0.000 0.721 1536 K HN 0.643 nan 8.250 nan 0.000 0.447 1537 E N 1.381 121.581 120.200 -0.001 0.000 2.110 1537 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 1537 E C 2.080 178.676 176.600 -0.006 0.000 0.988 1537 E CA 1.499 57.897 56.400 -0.004 0.000 0.804 1537 E CB -0.134 29.563 29.700 -0.006 0.000 0.745 1537 E HN 0.308 nan 8.360 nan 0.000 0.458 1538 S N 0.370 116.066 115.700 -0.006 0.000 2.368 1538 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 1538 S C 1.903 176.501 174.600 -0.004 0.000 1.030 1538 S CA 0.853 59.047 58.200 -0.010 0.000 0.999 1538 S CB -0.237 62.955 63.200 -0.012 0.000 0.844 1538 S HN 0.165 nan 8.310 nan 0.000 0.459 1539 L N 0.992 122.218 121.223 0.005 0.000 2.093 1539 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 1539 L C 2.343 179.221 176.870 0.013 0.000 1.085 1539 L CA 1.305 56.155 54.840 0.017 0.000 0.755 1539 L CB -0.490 41.584 42.059 0.025 0.000 0.904 1539 L HN 0.244 nan 8.230 nan 0.000 0.435 1540 D N 0.180 120.584 120.400 0.006 0.000 2.144 1540 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 1540 D C 2.124 178.421 176.300 -0.005 0.000 0.978 1540 D CA 1.203 55.205 54.000 0.003 0.000 0.833 1540 D CB 0.172 40.973 40.800 0.001 0.000 0.961 1540 D HN 0.106 nan 8.370 nan 0.000 0.470 1541 K N -0.444 119.949 120.400 -0.012 0.000 2.147 1541 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 1541 K C 1.743 178.321 176.600 -0.037 0.000 1.049 1541 K CA 1.263 57.537 56.287 -0.023 0.000 0.936 1541 K CB 0.149 32.634 32.500 -0.025 0.000 0.722 1541 K HN 0.240 nan 8.250 nan 0.000 0.446 1542 V N -0.873 119.020 119.914 -0.035 0.000 3.542 1542 V HA 0.054 4.174 4.120 -0.000 0.000 0.296 1542 V C 1.650 177.717 176.094 -0.045 0.000 1.364 1542 V CA -0.045 62.216 62.300 -0.066 0.000 1.118 1542 V CB -0.224 31.560 31.823 -0.066 0.000 0.972 1542 V HN 0.188 nan 8.190 nan 0.000 0.430 1543 K N 1.233 121.627 120.400 -0.009 0.000 2.127 1543 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 1543 K C 1.182 177.794 176.600 0.020 0.000 1.047 1543 K CA 2.269 58.569 56.287 0.020 0.000 0.927 1543 K CB -0.534 31.976 32.500 0.016 0.000 0.716 1543 K HN 0.533 nan 8.250 nan 0.000 0.450 1544 N N 0.541 119.230 118.700 -0.019 0.000 2.203 1544 N HA 0.019 4.758 4.740 -0.000 0.000 0.207 1544 N C 1.301 176.764 175.510 -0.078 0.000 1.130 1544 N CA 0.006 53.044 53.050 -0.020 0.000 0.861 1544 N CB 0.415 38.891 38.487 -0.018 0.000 1.005 1544 N HN 0.104 nan 8.380 nan 0.000 0.507 1545 L N 0.195 121.305 121.223 -0.189 0.000 2.081 1545 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 1545 L C 0.930 177.528 176.870 -0.454 0.000 1.080 1545 L CA 1.803 56.407 54.840 -0.393 0.000 0.754 1545 L CB -0.443 41.221 42.059 -0.658 0.000 0.893 1545 L HN -0.040 nan 8.230 nan 0.000 0.433 1546 F N -0.754 119.199 119.950 0.004 0.000 2.732 1546 F HA 0.190 4.717 4.527 -0.000 0.000 0.303 1546 F C 0.726 176.529 175.800 0.005 0.000 1.110 1546 F CA -1.041 56.962 58.000 0.006 0.000 1.355 1546 F CB -0.671 38.334 39.000 0.008 0.000 1.081 1546 F HN -0.011 nan 8.300 nan 0.000 0.565 1547 D N 1.146 121.608 120.400 0.104 0.000 2.414 1547 D HA 0.034 4.674 4.640 -0.000 0.000 0.242 1547 D C 0.291 176.625 176.300 0.057 0.000 1.129 1547 D CA 0.364 54.408 54.000 0.073 0.000 0.885 1547 D CB 0.645 41.467 40.800 0.036 0.000 1.198 1547 D HN 0.353 nan 8.370 nan 0.000 0.437 1548 E N 1.436 121.667 120.200 0.052 0.000 3.312 1548 E HA 0.081 4.431 4.350 -0.000 0.000 0.215 1548 E C -0.295 176.320 176.600 0.026 0.000 1.160 1548 E CA -0.658 55.766 56.400 0.039 0.000 1.267 1548 E CB 0.672 30.398 29.700 0.044 0.000 1.361 1548 E HN 0.030 nan 8.360 nan 0.000 0.433 1549 K N 1.317 121.729 120.400 0.020 0.000 2.355 1549 K HA 0.134 4.453 4.320 -0.000 0.000 0.270 1549 K C 0.280 176.887 176.600 0.011 0.000 1.003 1549 K CA 0.056 56.351 56.287 0.014 0.000 0.957 1549 K CB 0.761 33.267 32.500 0.009 0.000 0.939 1549 K HN 0.345 nan 8.250 nan 0.000 0.482 1550 E N 2.259 122.464 120.200 0.009 0.000 2.384 1550 E HA -0.043 4.307 4.350 -0.000 0.000 0.266 1550 E C 0.233 176.836 176.600 0.005 0.000 1.012 1550 E CA 0.004 56.408 56.400 0.007 0.000 0.901 1550 E CB 0.675 30.379 29.700 0.007 0.000 0.967 1550 E HN 0.222 nan 8.360 nan 0.000 0.435 1551 Q N 0.000 119.802 119.800 0.004 0.000 2.315 1551 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1551 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1551 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 1551 Q HN 0.000 nan 8.270 nan 0.000 0.481