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 2cmy_1_B DATA FIRST_RESID 7 DATA SEQUENCE cKVMcYAQRX XSPELLRRcL DNc 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 7 c HA 0.000 nan 4.570 nan 0.000 0.325 7 c C 0.000 174.119 174.090 0.049 0.000 1.270 7 c CA 0.000 56.348 56.329 0.032 0.000 1.963 7 c CB 0.000 42.523 42.510 0.021 0.000 2.134 8 K N 1.562 122.005 120.400 0.072 0.000 2.057 8 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 8 K C 1.681 178.428 176.600 0.246 0.000 1.050 8 K CA 2.069 58.429 56.287 0.121 0.000 0.935 8 K CB -0.121 32.471 32.500 0.153 0.000 0.715 8 K HN 0.689 nan 8.250 nan 0.000 0.439 9 V N -0.208 119.823 119.914 0.195 0.000 2.343 9 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 9 V C 2.272 178.463 176.094 0.161 0.000 1.051 9 V CA 1.539 63.949 62.300 0.183 0.000 1.036 9 V CB -0.606 31.259 31.823 0.070 0.000 0.654 9 V HN 0.198 nan 8.190 nan 0.000 0.451 10 M N 0.203 119.863 119.600 0.100 0.000 2.229 10 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 10 M C 2.032 178.367 176.300 0.058 0.000 1.063 10 M CA 1.681 57.021 55.300 0.068 0.000 1.114 10 M CB -0.853 31.771 32.600 0.039 0.000 1.387 10 M HN 0.442 nan 8.290 nan 0.000 0.420 11 c N -0.817 117.810 118.600 0.046 0.000 2.429 11 c HA -0.162 4.408 4.570 -0.001 0.000 0.277 11 c C 2.379 176.436 174.090 -0.055 0.000 1.262 11 c CA 0.781 57.085 56.329 -0.042 0.000 1.733 11 c CB -1.325 41.107 42.510 -0.129 0.000 2.010 11 c HN 0.559 nan 8.230 nan 0.000 0.483 12 Y N 0.996 121.296 120.300 -0.000 0.000 2.439 12 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 12 Y C 2.517 178.417 175.900 -0.000 0.000 1.130 12 Y CA 1.117 59.218 58.100 -0.000 0.000 1.254 12 Y CB -0.525 37.935 38.460 -0.000 0.000 1.000 12 Y HN 0.288 nan 8.280 nan 0.000 0.554 13 A N -0.189 122.719 122.820 0.146 0.000 1.968 13 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 13 A C 1.129 178.743 177.584 0.050 0.000 1.169 13 A CA 0.261 52.348 52.037 0.084 0.000 0.638 13 A CB -0.547 18.489 19.000 0.062 0.000 0.812 13 A HN 0.378 nan 8.150 nan 0.000 0.446 14 Q N 0.539 120.359 119.800 0.033 0.000 2.269 14 Q HA 0.128 4.468 4.340 -0.001 0.000 0.300 14 Q C -0.155 175.853 176.000 0.013 0.000 1.070 14 Q CA 0.566 56.376 55.803 0.012 0.000 0.957 14 Q CB 0.423 29.157 28.738 -0.007 0.000 1.131 14 Q HN 0.480 nan 8.270 nan 0.000 0.377 19 P HA 0.297 nan 4.420 nan 0.000 0.270 19 P C 1.124 178.402 177.300 -0.036 0.000 1.223 19 P CA -0.455 62.631 63.100 -0.024 0.000 0.785 19 P CB 0.413 32.100 31.700 -0.022 0.000 0.923 20 E N 0.922 121.105 120.200 -0.029 0.000 2.077 20 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 20 E C 1.459 178.035 176.600 -0.040 0.000 0.989 20 E CA 1.031 57.412 56.400 -0.031 0.000 0.800 20 E CB -0.650 29.037 29.700 -0.022 0.000 0.746 20 E HN 0.334 nan 8.360 nan 0.000 0.452 21 L N 0.762 121.962 121.223 -0.039 0.000 2.042 21 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 21 L C 2.833 179.662 176.870 -0.068 0.000 1.076 21 L CA 1.142 55.956 54.840 -0.044 0.000 0.749 21 L CB -0.556 41.481 42.059 -0.036 0.000 0.893 21 L HN 0.332 nan 8.230 nan 0.000 0.432 22 L N -0.083 121.087 121.223 -0.088 0.000 2.017 22 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 22 L C 2.896 179.670 176.870 -0.159 0.000 1.073 22 L CA 1.582 56.332 54.840 -0.150 0.000 0.745 22 L CB -0.344 41.604 42.059 -0.184 0.000 0.894 22 L HN 0.295 nan 8.230 nan 0.000 0.432 23 R N 0.513 120.946 120.500 -0.112 0.000 2.073 23 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 23 R C 2.332 178.589 176.300 -0.071 0.000 1.134 23 R CA 1.628 57.674 56.100 -0.089 0.000 0.952 23 R CB -0.492 29.776 30.300 -0.055 0.000 0.850 23 R HN 0.325 nan 8.270 nan 0.000 0.433 24 R N -0.405 120.060 120.500 -0.058 0.000 2.097 24 R HA -0.213 4.127 4.340 -0.001 0.000 0.236 24 R C 2.559 178.829 176.300 -0.050 0.000 1.135 24 R CA 1.836 57.909 56.100 -0.045 0.000 0.934 24 R CB -1.390 28.888 30.300 -0.036 0.000 0.846 24 R HN 0.377 nan 8.270 nan 0.000 0.431 25 c N 1.342 119.904 118.600 -0.064 0.000 2.376 25 c HA -0.152 4.418 4.570 -0.001 0.000 0.275 25 c C 2.755 176.804 174.090 -0.069 0.000 1.200 25 c CA 0.978 57.268 56.329 -0.065 0.000 1.756 25 c CB -1.153 41.306 42.510 -0.085 0.000 2.050 25 c HN 0.435 nan 8.230 nan 0.000 0.460 26 L N 0.560 121.720 121.223 -0.105 0.000 1.990 26 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 26 L C 2.480 179.327 176.870 -0.040 0.000 1.072 26 L CA 2.307 57.093 54.840 -0.090 0.000 0.755 26 L CB -0.948 41.030 42.059 -0.134 0.000 0.889 26 L HN 0.383 nan 8.230 nan 0.000 0.432 27 D N -0.128 120.250 120.400 -0.037 0.000 2.123 27 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 27 D C 1.907 178.198 176.300 -0.015 0.000 0.992 27 D CA 1.226 55.214 54.000 -0.020 0.000 0.833 27 D CB -0.452 40.336 40.800 -0.020 0.000 0.954 27 D HN 0.293 nan 8.370 nan 0.000 0.455 28 N N 0.001 118.689 118.700 -0.020 0.000 2.309 28 N HA -0.072 4.667 4.740 -0.001 0.000 0.182 28 N C 0.732 176.237 175.510 -0.008 0.000 1.018 28 N CA 0.268 53.309 53.050 -0.014 0.000 0.876 28 N CB -0.445 38.032 38.487 -0.017 0.000 0.972 28 N HN 0.208 nan 8.380 nan 0.000 0.434 29 c N 0.000 118.595 118.600 -0.008 0.000 2.653 29 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 29 c CA 0.000 56.330 56.329 0.001 0.000 1.963 29 c CB 0.000 42.515 42.510 0.008 0.000 2.134 29 c HN 0.000 nan 8.230 nan 0.000 0.568