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 2rmi_1_A DATA FIRST_RESID 13 DATA SEQUENCE HLLREVLEXA RAEQLAQEAH KNRKLXEII 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 13 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 13 H C 0.000 175.327 175.328 -0.001 0.000 0.993 13 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 13 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 14 L N -2.898 118.431 121.223 0.177 0.000 3.412 14 L HA -0.506 3.878 4.340 0.073 0.000 0.253 14 L C 1.104 178.005 176.870 0.051 0.000 4.367 14 L CA 2.536 57.434 54.840 0.097 0.000 0.793 14 L CB -1.159 40.968 42.059 0.112 0.000 3.488 14 L HN 0.296 8.635 8.230 0.182 0.000 0.786 15 L N -1.904 119.340 121.223 0.034 0.000 2.013 15 L HA -0.275 4.073 4.340 0.013 0.000 0.212 15 L C 1.780 178.656 176.870 0.011 0.000 1.073 15 L CA 3.185 58.032 54.840 0.012 0.000 0.753 15 L CB -1.611 40.443 42.059 -0.008 0.000 0.890 15 L HN 0.211 8.395 8.230 0.036 0.068 0.432 16 R N -2.957 117.551 120.500 0.013 0.000 2.091 16 R HA -0.406 3.937 4.340 0.006 0.000 0.238 16 R C 1.803 178.112 176.300 0.015 0.000 1.136 16 R CA 3.074 59.181 56.100 0.012 0.000 0.959 16 R CB -0.992 29.317 30.300 0.015 0.000 0.856 16 R HN 0.307 8.583 8.270 0.016 0.004 0.437 17 E N -0.670 119.543 120.200 0.023 0.000 2.106 17 E HA -0.246 4.113 4.350 0.015 0.000 0.192 17 E C 1.601 178.209 176.600 0.013 0.000 0.984 17 E CA 2.636 59.047 56.400 0.018 0.000 0.806 17 E CB -0.396 29.318 29.700 0.023 0.000 0.750 17 E HN -0.702 7.588 8.360 0.032 0.089 0.458 18 V N -2.127 117.795 119.914 0.014 0.000 2.307 18 V HA -0.347 3.778 4.120 0.008 0.000 0.245 18 V C 2.176 178.274 176.094 0.006 0.000 1.045 18 V CA 3.923 66.228 62.300 0.009 0.000 1.024 18 V CB 0.592 32.421 31.823 0.010 0.000 0.651 18 V HN -0.021 8.079 8.190 0.018 0.101 0.449 19 L N -5.612 115.614 121.223 0.006 0.000 2.201 19 L HA -0.125 4.217 4.340 0.003 0.000 0.212 19 L C 0.794 177.666 176.870 0.004 0.000 1.105 19 L CA 2.581 57.423 54.840 0.003 0.000 0.775 19 L CB -0.931 41.129 42.059 0.002 0.000 0.913 19 L HN 0.335 8.458 8.230 0.007 0.111 0.440 23 R N -0.366 120.135 120.500 0.002 0.000 2.615 23 R HA 0.076 4.418 4.340 0.003 0.000 0.270 23 R C 0.989 177.290 176.300 0.002 0.000 1.081 23 R CA 0.651 56.753 56.100 0.002 0.000 1.154 23 R CB 0.900 31.201 30.300 0.003 0.000 1.063 23 R HN -0.373 7.776 8.270 0.002 0.121 0.519 24 A N 3.124 125.946 122.820 0.003 0.000 1.468 24 A HA -0.452 3.871 4.320 0.005 0.000 0.224 24 A C 1.857 179.442 177.584 0.002 0.000 0.358 24 A CA 2.674 54.713 52.037 0.003 0.000 1.097 24 A CB -1.937 17.064 19.000 0.002 0.000 1.465 24 A HN 0.604 8.756 8.150 0.004 0.000 0.719 25 E N 0.214 120.414 120.200 -0.001 0.000 2.023 25 E HA -0.454 3.891 4.350 -0.009 0.000 0.196 25 E C 1.999 178.596 176.600 -0.004 0.000 1.003 25 E CA 3.395 59.792 56.400 -0.006 0.000 0.809 25 E CB -0.003 29.692 29.700 -0.008 0.000 0.755 25 E HN 0.426 8.703 8.360 -0.001 0.083 0.449 26 Q N -2.044 117.756 119.800 -0.001 0.000 2.197 26 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 26 Q C 2.561 178.565 176.000 0.008 0.000 0.984 26 Q CA 2.859 58.663 55.803 0.002 0.000 0.869 26 Q CB -0.722 28.018 28.738 0.003 0.000 0.906 26 Q HN -0.316 7.953 8.270 -0.001 0.000 0.426 27 L N -0.913 120.316 121.223 0.009 0.000 2.200 27 L HA 0.007 4.358 4.340 0.018 0.000 0.200 27 L C 1.288 178.171 176.870 0.022 0.000 1.072 27 L CA 1.622 56.471 54.840 0.016 0.000 0.787 27 L CB -0.431 41.635 42.059 0.013 0.000 0.957 27 L HN -0.912 7.195 8.230 0.007 0.127 0.459 28 A N -0.578 122.251 122.820 0.016 0.000 1.948 28 A HA -0.392 3.945 4.320 0.029 0.000 0.220 28 A C 2.529 180.128 177.584 0.026 0.000 1.177 28 A CA 3.417 55.466 52.037 0.020 0.000 0.636 28 A CB -0.794 18.210 19.000 0.006 0.000 0.815 28 A HN 1.051 9.076 8.150 0.010 0.131 0.449 29 Q N -3.954 115.850 119.800 0.006 0.000 2.123 29 Q HA -0.204 4.098 4.340 -0.064 0.000 0.196 29 Q C 2.272 178.306 176.000 0.056 0.000 0.958 29 Q CA 2.353 58.148 55.803 -0.013 0.000 0.841 29 Q CB -0.075 28.639 28.738 -0.039 0.000 0.915 29 Q HN 0.437 8.589 8.270 0.001 0.118 0.455 30 E N 0.904 121.132 120.200 0.047 0.000 2.150 30 E HA -0.262 4.126 4.350 0.063 0.000 0.193 30 E C 1.989 178.629 176.600 0.067 0.000 0.985 30 E CA 2.667 59.100 56.400 0.055 0.000 0.814 30 E CB -0.196 29.523 29.700 0.031 0.000 0.752 30 E HN -0.577 7.627 8.360 0.028 0.173 0.466 31 A N -1.189 121.670 122.820 0.066 0.000 1.898 31 A HA -0.281 4.061 4.320 0.038 0.000 0.216 31 A C 1.522 179.155 177.584 0.081 0.000 1.181 31 A CA 3.446 55.517 52.037 0.058 0.000 0.620 31 A CB -1.077 17.951 19.000 0.046 0.000 0.819 31 A HN 1.056 9.109 8.150 0.058 0.132 0.442 32 H N -0.826 118.244 119.070 0.001 0.000 2.456 32 H HA -0.277 4.279 4.556 0.001 0.000 0.296 32 H C 1.092 176.420 175.328 0.001 0.000 1.079 32 H CA 3.426 59.475 56.048 0.001 0.000 1.322 32 H CB 0.290 30.053 29.762 0.001 0.000 1.388 32 H HN -0.408 7.993 8.280 0.201 0.000 0.538 33 K N -3.153 117.338 120.400 0.151 0.000 2.168 33 K HA -0.088 4.236 4.320 0.007 0.000 0.201 33 K C 1.596 178.201 176.600 0.008 0.000 1.049 33 K CA 1.618 57.951 56.287 0.076 0.000 0.974 33 K CB 0.072 32.648 32.500 0.127 0.000 0.792 33 K HN -0.602 7.596 8.250 0.184 0.162 0.463 34 N N 0.335 119.047 118.700 0.021 0.000 2.104 34 N HA -0.303 4.440 4.740 0.005 0.000 0.190 34 N C 1.534 177.037 175.510 -0.013 0.000 1.024 34 N CA 3.369 56.422 53.050 0.006 0.000 0.853 34 N CB 0.190 38.685 38.487 0.013 0.000 1.008 34 N HN 0.461 8.729 8.380 0.044 0.138 0.424 35 R N -3.455 117.031 120.500 -0.023 0.000 2.139 35 R HA -0.261 4.064 4.340 -0.024 0.000 0.243 35 R C 1.440 177.708 176.300 -0.054 0.000 1.145 35 R CA 2.321 58.399 56.100 -0.038 0.000 0.976 35 R CB 0.015 30.285 30.300 -0.049 0.000 0.866 35 R HN 0.128 8.275 8.270 -0.013 0.116 0.449 36 K N -1.570 118.786 120.400 -0.074 0.000 2.021 36 K HA -0.120 4.156 4.320 -0.073 0.000 0.205 36 K C 1.497 178.074 176.600 -0.039 0.000 1.047 36 K CA 1.748 57.993 56.287 -0.071 0.000 0.943 36 K CB 0.380 32.823 32.500 -0.095 0.000 0.725 36 K HN -0.576 7.479 8.250 -0.080 0.147 0.439 40 I N 0.743 121.307 120.570 -0.011 0.000 2.480 40 I HA -0.094 4.071 4.170 -0.008 0.000 0.251 40 I C 0.930 177.043 176.117 -0.006 0.000 1.124 40 I CA 1.517 62.812 61.300 -0.008 0.000 1.444 40 I CB 0.853 38.849 38.000 -0.007 0.000 1.098 40 I HN -0.488 7.614 8.210 -0.013 0.101 0.428 41 I N 0.000 120.566 120.570 -0.006 0.000 0.000 41 I HA 0.000 4.168 4.170 -0.004 0.000 0.000 41 I CA 0.000 61.297 61.300 -0.005 0.000 0.000 41 I CB 0.000 37.998 38.000 -0.003 0.000 0.000 41 I HN 0.000 8.091 8.210 -0.008 0.114 0.000