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 2pv6_1_A DATA FIRST_RESID 662 DATA SEQUENCE ELDKWASLWN WFNITNWLWY IK 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 662 E HA 0.000 4.395 4.350 0.074 0.000 0.291 662 E C 0.000 176.666 176.600 0.110 0.000 1.382 662 E CA 0.000 56.454 56.400 0.090 0.000 0.976 662 E CB 0.000 29.763 29.700 0.104 0.000 0.812 663 L N 2.058 123.366 121.223 0.142 0.000 2.751 663 L HA 0.146 4.534 4.340 0.081 0.000 0.261 663 L C -1.942 175.008 176.870 0.133 0.000 0.927 663 L CA -0.542 54.379 54.840 0.136 0.000 0.968 663 L CB 1.630 43.822 42.059 0.222 0.000 1.432 663 L HN -0.390 7.932 8.230 0.153 0.000 0.439 664 D N 3.148 123.581 120.400 0.055 0.000 2.328 664 D HA 0.019 4.715 4.640 0.093 0.000 0.226 664 D C 1.221 177.495 176.300 -0.044 0.000 1.066 664 D CA 0.490 54.514 54.000 0.040 0.000 0.861 664 D CB 0.481 41.291 40.800 0.017 0.000 0.912 664 D HN 0.225 8.611 8.370 0.028 0.000 0.521 665 K N -0.955 119.359 120.400 -0.144 0.000 2.167 665 K HA -0.161 3.965 4.320 -0.323 0.000 0.203 665 K C 1.526 177.815 176.600 -0.519 0.000 1.052 665 K CA 2.329 58.377 56.287 -0.399 0.000 0.956 665 K CB -0.072 32.076 32.500 -0.586 0.000 0.735 665 K HN -0.025 8.079 8.250 -0.091 0.091 0.451 666 W N -1.956 119.294 121.300 -0.084 0.000 2.539 666 W HA -0.086 4.325 4.660 -0.414 0.000 0.281 666 W C 1.102 177.524 176.519 -0.162 0.000 1.220 666 W CA 1.380 58.611 57.345 -0.189 0.000 1.332 666 W CB 0.577 30.101 29.460 0.105 0.000 1.095 666 W HN -0.789 7.388 8.180 0.026 0.019 0.571 667 A N -2.411 120.598 122.820 0.315 0.000 2.024 667 A HA -0.400 4.269 4.320 0.582 0.000 0.220 667 A C 1.853 179.540 177.584 0.171 0.000 1.164 667 A CA 2.740 54.978 52.037 0.337 0.000 0.643 667 A CB -1.044 18.103 19.000 0.244 0.000 0.806 667 A HN 0.109 8.444 8.150 0.309 0.000 0.451 668 S N -2.162 113.551 115.700 0.023 0.000 2.406 668 S HA -0.226 4.263 4.470 0.032 0.000 0.228 668 S C 1.863 176.430 174.600 -0.055 0.000 1.020 668 S CA 2.801 60.986 58.200 -0.025 0.000 0.965 668 S CB 0.056 63.189 63.200 -0.110 0.000 0.798 668 S HN -0.644 7.622 8.310 -0.020 0.032 0.488 669 L N 1.813 122.908 121.223 -0.214 0.000 2.034 669 L HA -0.247 3.882 4.340 -0.352 0.000 0.203 669 L C 1.772 178.727 176.870 0.141 0.000 1.074 669 L CA 2.392 57.038 54.840 -0.323 0.000 0.748 669 L CB 0.068 41.695 42.059 -0.719 0.000 0.905 669 L HN -0.665 7.277 8.230 -0.285 0.117 0.439 670 W N -3.524 117.968 121.300 0.320 0.000 2.321 670 W HA -0.521 4.434 4.660 0.491 0.000 0.285 670 W C 1.193 177.935 176.519 0.371 0.000 1.213 670 W CA 2.184 59.761 57.345 0.386 0.000 1.205 670 W CB -0.606 29.012 29.460 0.263 0.000 1.134 670 W HN -0.333 7.518 8.180 -0.548 0.000 0.549 671 N N -2.096 116.890 118.700 0.476 0.000 2.104 671 N HA -0.307 4.605 4.740 0.286 0.000 0.190 671 N C 1.751 177.474 175.510 0.354 0.000 1.024 671 N CA 2.844 56.092 53.050 0.330 0.000 0.853 671 N CB 0.459 39.083 38.487 0.228 0.000 1.008 671 N HN -0.785 7.793 8.380 0.385 0.033 0.424 672 W N -1.069 120.321 121.300 0.150 0.000 2.425 672 W HA -0.212 4.501 4.660 0.088 0.000 0.277 672 W C 1.076 177.743 176.519 0.247 0.000 1.231 672 W CA 0.910 58.338 57.345 0.138 0.000 1.248 672 W CB -0.661 28.850 29.460 0.085 0.000 1.117 672 W HN 0.030 8.450 8.180 0.588 0.113 0.568 673 F N 3.028 122.956 119.950 -0.036 0.000 2.833 673 F HA 0.092 4.198 4.527 -0.703 0.000 0.327 673 F C -0.897 174.867 175.800 -0.060 0.000 1.184 673 F CA -2.449 55.420 58.000 -0.219 0.000 1.328 673 F CB -2.225 36.992 39.000 0.362 0.000 1.440 673 F HN -0.307 8.384 8.300 0.896 0.147 0.569 674 N N 2.238 120.878 118.700 -0.100 0.000 2.520 674 N HA -0.303 4.458 4.740 0.036 0.000 0.185 674 N C 1.586 176.963 175.510 -0.222 0.000 1.068 674 N CA 1.906 54.909 53.050 -0.078 0.000 0.911 674 N CB -0.081 38.365 38.487 -0.068 0.000 0.961 674 N HN -0.391 7.818 8.380 -0.144 0.085 0.446 675 I N -5.539 114.722 120.570 -0.515 0.000 2.264 675 I HA -0.378 3.381 4.170 -0.686 0.000 0.248 675 I C 1.252 177.164 176.117 -0.342 0.000 1.111 675 I CA 2.870 63.698 61.300 -0.787 0.000 1.382 675 I CB -0.726 36.430 38.000 -1.407 0.000 1.060 675 I HN -0.178 7.589 8.210 -0.638 0.060 0.418 676 T N -2.538 111.881 114.554 -0.225 0.000 2.848 676 T HA -0.502 3.951 4.350 0.171 0.000 0.269 676 T C 1.261 176.000 174.700 0.065 0.000 1.081 676 T CA 3.140 65.275 62.100 0.059 0.000 1.125 676 T CB -0.755 68.164 68.868 0.085 0.000 0.848 676 T HN -0.350 7.647 8.240 -0.389 0.010 0.503 677 N N -0.180 118.541 118.700 0.035 0.000 2.142 677 N HA -0.115 4.699 4.740 0.123 0.000 0.186 677 N C 2.222 177.629 175.510 -0.172 0.000 1.023 677 N CA 2.572 55.667 53.050 0.076 0.000 0.852 677 N CB 0.574 39.138 38.487 0.127 0.000 0.998 677 N HN -0.529 7.686 8.380 -0.009 0.159 0.424 678 W N 0.041 120.943 121.300 -0.663 0.000 2.387 678 W HA -0.280 3.339 4.660 -1.735 0.000 0.272 678 W C 0.699 176.111 176.519 -1.844 0.000 1.224 678 W CA 2.075 58.573 57.345 -1.412 0.000 1.210 678 W CB -1.097 27.778 29.460 -0.975 0.000 1.125 678 W HN 0.593 8.669 8.180 0.016 0.114 0.572 679 L N 1.555 122.102 121.223 -1.126 0.000 2.551 679 L HA -0.333 3.208 4.340 -1.332 0.000 0.230 679 L C 1.706 178.359 176.870 -0.361 0.000 1.163 679 L CA 1.978 56.302 54.840 -0.859 0.000 0.826 679 L CB -1.573 40.378 42.059 -0.179 0.000 0.943 679 L HN -0.876 7.105 8.230 -0.220 0.117 0.452 680 W N -1.691 119.550 121.300 -0.098 0.000 2.538 680 W HA -0.295 4.371 4.660 0.009 0.000 0.254 680 W C 1.584 178.150 176.519 0.078 0.000 1.249 680 W CA 1.085 58.431 57.345 0.000 0.000 1.253 680 W CB -1.571 27.879 29.460 -0.017 0.000 1.130 680 W HN -0.116 7.326 8.180 -1.110 0.072 0.618 681 Y N -2.855 117.344 120.300 -0.168 0.000 2.632 681 Y HA 0.072 4.869 4.550 0.411 0.000 0.301 681 Y C 0.418 176.223 175.900 -0.157 0.000 1.172 681 Y CA -1.482 56.588 58.100 -0.050 0.000 1.328 681 Y CB -1.823 36.297 38.460 -0.567 0.000 1.016 681 Y HN -0.172 7.680 8.280 -0.607 0.063 0.529 682 I N 0.701 121.234 120.570 -0.062 0.000 2.406 682 I HA -0.153 3.682 4.170 -0.559 0.000 0.249 682 I C 0.031 176.080 176.117 -0.113 0.000 1.122 682 I CA 1.035 62.164 61.300 -0.285 0.000 1.431 682 I CB 0.705 38.606 38.000 -0.164 0.000 1.087 682 I HN -0.106 8.063 8.210 0.236 0.182 0.424 683 K N 0.000 120.401 120.400 0.002 0.000 2.780 683 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 683 K CA 0.000 56.293 56.287 0.010 0.000 0.838 683 K CB 0.000 32.521 32.500 0.035 0.000 1.064 683 K HN 0.000 8.292 8.250 0.071 0.000 0.543