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 2v51_1_F DATA FIRST_RESID 70 DATA SEQUENCE RKNVLQLKLQ QRRTREELVS QGIMPPLK 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 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R C 0.000 176.300 176.300 -0.000 0.000 0.893 70 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 70 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 71 K N 1.768 122.168 120.400 -0.000 0.000 2.715 71 K HA 0.123 4.443 4.320 -0.000 0.000 0.248 71 K C 0.574 177.174 176.600 -0.000 0.000 1.276 71 K CA 0.366 56.653 56.287 -0.000 0.000 1.209 71 K CB -0.903 31.597 32.500 -0.000 0.000 1.509 71 K HN 0.631 8.881 8.250 -0.000 0.000 0.261 72 N N -0.004 118.696 118.700 -0.000 0.000 2.270 72 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 72 N C 1.588 177.098 175.510 -0.000 0.000 1.016 72 N CA 1.326 54.376 53.050 -0.000 0.000 0.870 72 N CB 0.030 38.517 38.487 -0.000 0.000 0.979 72 N HN 0.346 8.726 8.380 -0.000 0.000 0.431 73 V N 2.311 122.225 119.914 -0.000 0.000 2.278 73 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 73 V C 2.439 178.533 176.094 -0.000 0.000 1.062 73 V CA 1.349 63.649 62.300 -0.000 0.000 1.038 73 V CB -0.667 31.156 31.823 -0.000 0.000 0.646 73 V HN 0.417 8.607 8.190 -0.000 0.000 0.447 74 L N -0.155 121.068 121.223 -0.000 0.000 2.156 74 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 74 L C 2.422 179.292 176.870 -0.000 0.000 1.095 74 L CA 2.056 56.896 54.840 -0.000 0.000 0.770 74 L CB -0.553 41.506 42.059 -0.000 0.000 0.914 74 L HN 0.485 8.715 8.230 -0.000 0.000 0.439 75 Q N -0.487 119.313 119.800 -0.000 0.000 2.245 75 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 75 Q C 2.379 178.379 176.000 -0.000 0.000 0.955 75 Q CA 1.401 57.205 55.803 -0.000 0.000 0.870 75 Q CB 0.169 28.907 28.738 -0.000 0.000 0.945 75 Q HN 0.555 8.825 8.270 -0.000 0.000 0.461 76 L N 0.233 121.456 121.223 -0.000 0.000 2.005 76 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 76 L C 2.339 179.209 176.870 -0.000 0.000 1.072 76 L CA 2.354 57.194 54.840 -0.000 0.000 0.744 76 L CB -1.465 40.594 42.059 -0.000 0.000 0.895 76 L HN 0.162 8.392 8.230 -0.000 0.000 0.433 77 K N -0.478 119.922 120.400 -0.000 0.000 2.074 77 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 77 K C 2.129 178.729 176.600 -0.000 0.000 1.048 77 K CA 1.542 57.829 56.287 -0.000 0.000 0.926 77 K CB -0.401 32.099 32.500 -0.000 0.000 0.713 77 K HN 0.607 8.857 8.250 -0.000 0.000 0.444 78 L N 0.616 121.839 121.223 -0.000 0.000 2.141 78 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 78 L C 2.375 179.245 176.870 -0.000 0.000 1.094 78 L CA 1.152 55.992 54.840 -0.000 0.000 0.763 78 L CB -0.196 41.863 42.059 -0.000 0.000 0.908 78 L HN 0.251 8.481 8.230 -0.000 0.000 0.437 79 Q N -0.409 119.391 119.800 -0.000 0.000 2.119 79 Q HA -0.197 4.144 4.340 -0.000 0.000 0.201 79 Q C 2.211 178.211 176.000 -0.000 0.000 0.972 79 Q CA 1.718 57.521 55.803 -0.000 0.000 0.847 79 Q CB -0.110 28.628 28.738 -0.000 0.000 0.903 79 Q HN 0.636 8.906 8.270 -0.000 0.000 0.433 80 Q N 1.709 121.509 119.800 -0.000 0.000 2.282 80 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 80 Q C 0.275 176.275 176.000 -0.000 0.000 0.915 80 Q CA 0.011 55.814 55.803 -0.000 0.000 0.949 80 Q CB -0.596 28.142 28.738 -0.000 0.000 1.035 80 Q HN 0.383 8.653 8.270 -0.000 0.000 0.484 81 R N -0.336 120.164 120.500 -0.000 0.000 2.428 81 R HA 0.606 4.946 4.340 -0.000 0.000 0.294 81 R C -0.496 175.804 176.300 -0.000 0.000 1.000 81 R CA -0.820 55.280 56.100 -0.000 0.000 0.960 81 R CB 1.357 31.657 30.300 -0.000 0.000 1.076 81 R HN 0.213 8.483 8.270 -0.000 0.000 0.475 82 R N 1.039 121.539 120.500 -0.000 0.000 2.784 82 R HA 0.048 4.388 4.340 -0.000 0.000 0.266 82 R C -0.074 176.226 176.300 -0.000 0.000 1.044 82 R CA 0.338 56.438 56.100 -0.000 0.000 1.151 82 R CB 0.471 30.771 30.300 -0.000 0.000 1.037 82 R HN 0.624 8.894 8.270 -0.000 0.000 0.478 83 T N 2.311 116.865 114.554 -0.000 0.000 2.926 83 T HA 0.042 4.392 4.350 -0.000 0.000 0.307 83 T C 1.499 176.199 174.700 -0.000 0.000 1.059 83 T CA -0.286 61.814 62.100 -0.000 0.000 1.122 83 T CB 0.779 69.647 68.868 -0.000 0.000 0.972 83 T HN 0.485 8.725 8.240 -0.000 0.000 0.545 84 R N 1.568 122.068 120.500 -0.000 0.000 2.112 84 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 84 R C 2.365 178.665 176.300 -0.000 0.000 1.137 84 R CA 2.029 58.129 56.100 -0.000 0.000 0.944 84 R CB -0.255 30.045 30.300 -0.000 0.000 0.857 84 R HN 0.758 9.028 8.270 -0.000 0.000 0.435 85 E N 0.471 120.671 120.200 -0.000 0.000 2.070 85 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 85 E C 2.002 178.602 176.600 -0.000 0.000 1.004 85 E CA 1.474 57.873 56.400 -0.000 0.000 0.805 85 E CB -0.159 29.541 29.700 -0.000 0.000 0.744 85 E HN 0.466 8.826 8.360 -0.000 0.000 0.451 86 E N 0.597 120.797 120.200 -0.000 0.000 2.097 86 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 86 E C 2.232 178.832 176.600 -0.000 0.000 1.000 86 E CA 1.065 57.465 56.400 -0.000 0.000 0.804 86 E CB -0.165 29.535 29.700 -0.000 0.000 0.740 86 E HN 0.302 8.662 8.360 -0.000 0.000 0.454 87 L N 0.299 121.522 121.223 -0.000 0.000 2.131 87 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 87 L C 2.495 179.365 176.870 -0.000 0.000 1.087 87 L CA 0.403 55.243 54.840 -0.000 0.000 0.767 87 L CB -0.431 41.628 42.059 -0.000 0.000 0.917 87 L HN 0.023 8.253 8.230 -0.000 0.000 0.441 88 V N 0.371 120.285 119.914 -0.000 0.000 2.332 88 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 88 V C 2.748 178.842 176.094 -0.000 0.000 1.055 88 V CA 2.271 64.571 62.300 -0.000 0.000 1.038 88 V CB -0.755 31.068 31.823 -0.000 0.000 0.651 88 V HN 0.648 8.838 8.190 -0.000 0.000 0.450 89 S N -0.994 114.706 115.700 -0.000 0.000 2.461 89 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 89 S C 1.800 176.400 174.600 -0.000 0.000 1.005 89 S CA 0.721 58.921 58.200 -0.000 0.000 0.942 89 S CB -0.302 62.898 63.200 -0.000 0.000 0.776 89 S HN 0.627 8.938 8.310 -0.000 0.000 0.514 90 Q N 0.639 120.439 119.800 -0.000 0.000 2.435 90 Q HA 0.128 4.468 4.340 -0.000 0.000 0.207 90 Q C 1.501 177.501 176.000 -0.000 0.000 0.956 90 Q CA 0.733 56.536 55.803 -0.000 0.000 0.917 90 Q CB -0.149 28.589 28.738 -0.000 0.000 0.997 90 Q HN 0.863 9.133 8.270 -0.000 0.000 0.497 91 G N 0.660 109.460 108.800 -0.000 0.000 2.157 91 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 91 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 91 G C 0.803 175.703 174.900 -0.000 0.000 0.979 91 G CA 0.458 45.558 45.100 -0.000 0.000 0.650 91 G HN 0.366 8.656 8.290 -0.000 0.000 0.529 92 I N -0.039 120.531 120.570 -0.000 0.000 2.235 92 I HA 0.149 4.319 4.170 -0.000 0.000 0.241 92 I C 1.826 177.943 176.117 -0.000 0.000 1.085 92 I CA 0.824 62.124 61.300 -0.000 0.000 1.378 92 I CB -0.173 37.827 38.000 -0.000 0.000 1.076 92 I HN 0.175 8.385 8.210 -0.000 0.000 0.415 93 M N 2.418 122.018 119.600 -0.000 0.000 2.249 93 M HA 0.289 4.769 4.480 -0.000 0.000 0.351 93 M C -2.237 174.063 176.300 -0.000 0.000 1.180 93 M CA -1.642 53.658 55.300 -0.000 0.000 1.127 93 M CB 0.710 33.310 32.600 -0.000 0.000 1.546 93 M HN -0.154 8.136 8.290 -0.000 0.000 0.461 94 P HA 0.282 4.702 4.420 -0.000 0.000 0.275 94 P C -2.710 174.590 177.300 -0.000 0.000 1.228 94 P CA -1.030 62.070 63.100 -0.000 0.000 0.786 94 P CB -0.552 31.148 31.700 -0.000 0.000 0.927 95 P HA 0.159 4.579 4.420 -0.000 0.000 0.278 95 P C -0.156 177.144 177.300 -0.000 0.000 1.238 95 P CA -0.288 62.812 63.100 -0.000 0.000 0.794 95 P CB 0.241 31.941 31.700 -0.000 0.000 0.955 96 L N 1.100 122.323 121.223 -0.000 0.000 2.534 96 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 96 L C 0.966 177.836 176.870 -0.000 0.000 1.178 96 L CA 0.063 54.903 54.840 -0.000 0.000 0.907 96 L CB -2.112 39.947 42.059 -0.000 0.000 1.164 96 L HN 0.757 8.987 8.230 -0.000 0.000 0.482 97 K N 0.000 120.400 120.400 -0.000 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 97 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 97 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 97 K HN 0.000 8.250 8.250 -0.000 0.000 0.543