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 1jgn_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVKSNLNPNA KEFVPGVKYG NI 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 1 V HA 0.000 4.125 4.120 0.008 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 V N 2.864 122.784 119.914 0.010 0.000 2.304 2 V HA 0.195 4.320 4.120 0.008 0.000 0.262 2 V C -0.707 175.393 176.094 0.010 0.000 1.061 2 V CA -0.337 61.969 62.300 0.010 0.000 0.872 2 V CB -0.814 31.016 31.823 0.012 0.000 1.077 2 V HN 0.040 8.237 8.190 0.011 0.000 0.480 3 K N 6.305 126.709 120.400 0.008 0.000 2.201 3 K HA 0.190 4.515 4.320 0.008 0.000 0.278 3 K C -0.461 176.143 176.600 0.006 0.000 1.027 3 K CA -0.530 55.761 56.287 0.006 0.000 0.909 3 K CB 0.762 33.264 32.500 0.004 0.000 1.062 3 K HN 0.246 8.500 8.250 0.007 0.000 0.465 4 S N 2.657 118.360 115.700 0.006 0.000 2.686 4 S HA 0.151 4.624 4.470 0.005 0.000 0.270 4 S C 0.182 174.783 174.600 0.001 0.000 1.194 4 S CA -0.241 57.962 58.200 0.004 0.000 0.990 4 S CB 0.889 64.092 63.200 0.005 0.000 1.029 4 S HN 0.479 8.793 8.310 0.006 0.000 0.560 5 N N 0.967 119.667 118.700 -0.001 0.000 2.606 5 N HA 0.066 4.805 4.740 -0.003 0.000 0.208 5 N C 0.222 175.729 175.510 -0.005 0.000 1.046 5 N CA 0.850 53.898 53.050 -0.003 0.000 0.891 5 N CB 0.002 38.488 38.487 -0.002 0.000 1.344 5 N HN 0.389 8.768 8.380 -0.000 0.000 0.437 6 L N 1.003 122.223 121.223 -0.006 0.000 1.938 6 L HA -0.077 4.257 4.340 -0.010 0.000 0.212 6 L C 0.199 177.062 176.870 -0.013 0.000 1.085 6 L CA 1.447 56.281 54.840 -0.010 0.000 0.760 6 L CB 0.300 42.352 42.059 -0.011 0.000 0.888 6 L HN -0.062 8.165 8.230 -0.005 0.000 0.433 7 N N -2.537 116.155 118.700 -0.013 0.000 2.499 7 N HA 0.218 4.945 4.740 -0.022 0.000 0.281 7 N C -2.009 173.493 175.510 -0.012 0.000 1.098 7 N CA -1.378 51.662 53.050 -0.017 0.000 0.979 7 N CB 1.317 39.791 38.487 -0.020 0.000 1.121 7 N HN -0.077 8.297 8.380 -0.011 0.000 0.466 8 P HA 0.097 4.513 4.420 -0.008 0.000 0.245 8 P C -1.454 175.840 177.300 -0.010 0.000 1.212 8 P CA 0.147 63.240 63.100 -0.012 0.000 0.774 8 P CB 0.462 32.153 31.700 -0.016 0.000 0.999 9 N N -1.920 116.771 118.700 -0.014 0.000 2.660 9 N HA 0.016 4.758 4.740 0.002 0.000 0.316 9 N C -1.243 174.281 175.510 0.025 0.000 1.774 9 N CA -1.115 51.931 53.050 -0.006 0.000 0.946 9 N CB -0.990 37.471 38.487 -0.044 0.000 1.322 9 N HN -0.111 8.180 8.380 -0.019 0.078 0.492 10 A N 1.828 124.664 122.820 0.027 0.000 2.618 10 A HA -0.131 4.213 4.320 0.040 0.000 0.293 10 A C -0.651 176.974 177.584 0.068 0.000 1.413 10 A CA 0.751 52.813 52.037 0.040 0.000 1.074 10 A CB -0.794 18.221 19.000 0.025 0.000 1.087 10 A HN 0.089 8.248 8.150 0.016 0.000 0.553 11 K N 3.148 123.620 120.400 0.119 0.000 2.328 11 K HA 0.234 4.611 4.320 0.096 0.000 0.246 11 K C -0.191 176.473 176.600 0.107 0.000 0.955 11 K CA -1.253 55.120 56.287 0.144 0.000 0.817 11 K CB 1.302 33.963 32.500 0.268 0.000 1.208 11 K HN -0.331 8.001 8.250 0.138 0.000 0.432 12 E N 0.382 120.612 120.200 0.051 0.000 2.468 12 E HA -0.195 4.190 4.350 0.059 0.000 0.263 12 E C -0.056 176.556 176.600 0.019 0.000 1.192 12 E CA 0.108 56.529 56.400 0.036 0.000 1.016 12 E CB 0.692 30.400 29.700 0.013 0.000 0.980 12 E HN 0.225 8.614 8.360 0.047 0.000 0.467 13 F N 2.983 122.861 119.950 -0.119 0.000 2.404 13 F HA 0.073 4.481 4.527 -0.198 0.000 0.359 13 F C -0.635 175.040 175.800 -0.209 0.000 1.134 13 F CA -1.914 55.993 58.000 -0.156 0.000 1.160 13 F CB -0.184 38.776 39.000 -0.068 0.000 1.186 13 F HN 0.064 8.476 8.300 0.187 0.000 0.526 14 V N 7.807 127.747 119.914 0.042 0.000 2.257 14 V HA 0.458 4.492 4.120 -0.145 0.000 0.269 14 V C -1.565 174.497 176.094 -0.053 0.000 1.040 14 V CA -3.900 58.319 62.300 -0.133 0.000 0.813 14 V CB 0.261 31.928 31.823 -0.261 0.000 1.065 14 V HN -0.072 8.042 8.190 -0.128 0.000 0.457 15 P HA -0.154 4.303 4.420 0.062 0.000 0.286 15 P C 1.411 178.697 177.300 -0.023 0.000 1.278 15 P CA 0.464 63.495 63.100 -0.114 0.000 0.785 15 P CB 0.326 31.844 31.700 -0.304 0.000 1.269 16 G N -2.706 106.090 108.800 -0.006 0.000 2.640 16 G HA2 -0.255 3.705 3.960 0.001 0.000 0.226 16 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.226 16 G C -0.879 174.049 174.900 0.047 0.000 1.222 16 G CA 0.387 45.493 45.100 0.010 0.000 0.729 16 G HN 0.292 8.574 8.290 -0.013 0.000 0.516 17 V N -0.479 119.482 119.914 0.079 0.000 2.815 17 V HA 0.336 4.505 4.120 0.082 0.000 0.314 17 V C -0.783 175.407 176.094 0.160 0.000 1.064 17 V CA -1.762 60.602 62.300 0.107 0.000 0.952 17 V CB 2.053 33.946 31.823 0.116 0.000 1.020 17 V HN -0.449 7.689 8.190 0.078 0.098 0.439 18 K N 2.835 123.314 120.400 0.132 0.000 2.095 18 K HA -0.064 4.347 4.320 0.152 0.000 0.258 18 K C -0.951 175.750 176.600 0.168 0.000 1.120 18 K CA -0.440 55.927 56.287 0.134 0.000 1.026 18 K CB -2.014 30.532 32.500 0.076 0.000 1.256 18 K HN 0.281 8.591 8.250 0.100 0.000 0.360 19 Y N 5.603 125.932 120.300 0.048 0.000 2.544 19 Y HA -0.245 4.320 4.550 0.025 0.000 0.330 19 Y C 1.105 176.993 175.900 -0.020 0.000 1.136 19 Y CA 1.566 59.678 58.100 0.019 0.000 1.417 19 Y CB 0.235 38.712 38.460 0.027 0.000 1.229 19 Y HN -0.282 8.199 8.280 0.335 0.000 0.532 20 G N 5.402 114.040 108.800 -0.272 0.000 2.131 20 G HA2 -0.448 3.339 3.960 -0.287 0.000 0.223 20 G HA3 -0.448 3.416 3.960 -0.160 0.000 0.223 20 G C -0.782 174.054 174.900 -0.107 0.000 0.990 20 G CA -0.356 44.617 45.100 -0.211 0.000 0.671 20 G HN 0.345 8.383 8.290 -0.419 0.000 0.521 21 N N 0.775 119.431 118.700 -0.073 0.000 2.485 21 N HA 0.243 4.962 4.740 -0.034 0.000 0.280 21 N C -0.389 175.097 175.510 -0.041 0.000 1.205 21 N CA -0.906 52.122 53.050 -0.036 0.000 0.959 21 N CB 2.087 40.572 38.487 -0.003 0.000 1.206 21 N HN -0.559 7.738 8.380 -0.076 0.038 0.545 22 I N 0.000 120.554 120.570 -0.026 0.000 2.984 22 I HA 0.000 4.151 4.170 -0.031 0.000 0.288 22 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 22 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 22 I HN 0.000 8.198 8.210 -0.020 0.000 0.494