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 2voy_1_E DATA FIRST_RESID 86 DATA SEQUENCE TAFVEPFVIL LILIANAIVG VWQERNAENA 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.644 174.700 -0.093 0.000 1.109 86 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 86 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 87 A N 0.802 123.507 122.820 -0.191 0.000 1.861 87 A HA 0.389 4.710 4.320 0.000 0.000 0.212 87 A C 0.863 178.308 177.584 -0.231 0.000 1.199 87 A CA 0.855 52.715 52.037 -0.295 0.000 0.613 87 A CB -0.572 18.098 19.000 -0.550 0.000 0.846 87 A HN 0.430 nan 8.150 nan 0.000 0.446 88 F N 0.315 120.225 119.950 -0.067 0.000 2.757 88 F HA 0.236 4.763 4.527 0.000 0.000 0.292 88 F C 1.369 177.111 175.800 -0.098 0.000 1.204 88 F CA -0.503 57.433 58.000 -0.107 0.000 1.417 88 F CB -0.448 38.384 39.000 -0.280 0.000 1.001 88 F HN -0.037 nan 8.300 nan 0.000 0.508 89 V N -0.861 119.122 119.914 0.115 0.000 2.398 89 V HA -0.122 3.998 4.120 0.000 0.000 0.236 89 V C 2.322 178.517 176.094 0.168 0.000 1.054 89 V CA 1.156 63.523 62.300 0.112 0.000 1.060 89 V CB -0.431 31.422 31.823 0.051 0.000 0.707 89 V HN 0.288 nan 8.190 nan 0.000 0.480 90 E N 0.923 121.195 120.200 0.121 0.000 2.035 90 E HA -0.249 4.101 4.350 0.000 0.000 0.204 90 E C -0.626 176.068 176.600 0.156 0.000 1.025 90 E CA 2.287 58.754 56.400 0.111 0.000 0.835 90 E CB -0.962 28.782 29.700 0.073 0.000 0.764 90 E HN 0.424 nan 8.360 nan 0.000 0.457 91 P HA -0.098 nan 4.420 nan 0.000 0.234 91 P C 0.139 177.602 177.300 0.271 0.000 1.162 91 P CA 1.009 64.245 63.100 0.227 0.000 0.759 91 P CB -0.024 31.851 31.700 0.291 0.000 0.813 92 F N -2.346 117.640 119.950 0.059 0.000 2.577 92 F HA 0.038 4.565 4.527 0.000 0.000 0.276 92 F C 2.140 177.955 175.800 0.025 0.000 1.032 92 F CA 0.376 58.400 58.000 0.038 0.000 1.297 92 F CB -0.643 38.386 39.000 0.049 0.000 1.061 92 F HN -0.392 nan 8.300 nan 0.000 0.680 93 V N 0.871 120.906 119.914 0.201 0.000 2.392 93 V HA -0.299 3.822 4.120 0.000 0.000 0.249 93 V C 2.188 178.312 176.094 0.050 0.000 1.059 93 V CA 1.874 64.238 62.300 0.107 0.000 1.051 93 V CB -0.544 31.331 31.823 0.087 0.000 0.658 93 V HN 0.248 nan 8.190 nan 0.000 0.455 94 I N -0.665 119.930 120.570 0.042 0.000 2.162 94 I HA -0.197 3.973 4.170 0.000 0.000 0.238 94 I C 2.334 178.435 176.117 -0.027 0.000 1.076 94 I CA 1.441 62.747 61.300 0.010 0.000 1.353 94 I CB -0.345 37.665 38.000 0.016 0.000 1.063 94 I HN 0.238 nan 8.210 nan 0.000 0.408 95 L N 0.854 122.039 121.223 -0.063 0.000 2.450 95 L HA -0.222 4.118 4.340 0.000 0.000 0.225 95 L C 2.236 179.017 176.870 -0.147 0.000 1.145 95 L CA 1.055 55.812 54.840 -0.138 0.000 0.801 95 L CB 0.015 41.917 42.059 -0.262 0.000 0.924 95 L HN 0.314 nan 8.230 nan 0.000 0.447 96 L N -0.976 120.189 121.223 -0.097 0.000 2.121 96 L HA -0.087 4.253 4.340 0.000 0.000 0.200 96 L C 2.324 179.170 176.870 -0.041 0.000 1.077 96 L CA 1.028 55.829 54.840 -0.066 0.000 0.766 96 L CB -0.130 41.924 42.059 -0.008 0.000 0.931 96 L HN 0.088 nan 8.230 nan 0.000 0.452 97 I N 0.237 120.793 120.570 -0.022 0.000 2.264 97 I HA -0.345 3.825 4.170 0.000 0.000 0.248 97 I C 2.419 178.522 176.117 -0.024 0.000 1.111 97 I CA 1.382 62.671 61.300 -0.018 0.000 1.382 97 I CB -0.263 37.732 38.000 -0.007 0.000 1.060 97 I HN 0.361 nan 8.210 nan 0.000 0.418 98 L N 0.244 121.449 121.223 -0.031 0.000 2.017 98 L HA -0.215 4.126 4.340 0.000 0.000 0.208 98 L C 2.439 179.289 176.870 -0.034 0.000 1.073 98 L CA 1.542 56.363 54.840 -0.031 0.000 0.745 98 L CB -0.428 41.608 42.059 -0.037 0.000 0.894 98 L HN 0.211 nan 8.230 nan 0.000 0.432 99 I N -0.502 120.039 120.570 -0.047 0.000 2.617 99 I HA -0.159 4.011 4.170 0.000 0.000 0.256 99 I C 2.714 178.810 176.117 -0.035 0.000 1.167 99 I CA 0.641 61.915 61.300 -0.044 0.000 1.469 99 I CB -0.381 37.581 38.000 -0.063 0.000 1.098 99 I HN 0.171 nan 8.210 nan 0.000 0.436 100 A N 1.290 124.089 122.820 -0.035 0.000 1.841 100 A HA -0.175 4.145 4.320 0.000 0.000 0.214 100 A C 1.595 179.160 177.584 -0.032 0.000 1.195 100 A CA 1.470 53.486 52.037 -0.034 0.000 0.611 100 A CB -0.955 18.026 19.000 -0.032 0.000 0.835 100 A HN 0.476 nan 8.150 nan 0.000 0.443 101 N N -0.004 118.681 118.700 -0.024 0.000 2.683 101 N HA 0.340 5.080 4.740 0.000 0.000 0.256 101 N C 0.434 175.941 175.510 -0.006 0.000 1.270 101 N CA 0.233 53.273 53.050 -0.016 0.000 0.954 101 N CB 0.121 38.601 38.487 -0.011 0.000 1.289 101 N HN 0.520 nan 8.380 nan 0.000 0.508 102 A N -0.539 122.277 122.820 -0.006 0.000 2.425 102 A HA 0.252 4.572 4.320 0.000 0.000 0.201 102 A C 1.523 179.118 177.584 0.019 0.000 1.431 102 A CA -0.182 51.859 52.037 0.006 0.000 1.066 102 A CB 0.338 19.335 19.000 -0.005 0.000 1.318 102 A HN 0.163 nan 8.150 nan 0.000 0.534 103 I N -0.244 120.330 120.570 0.006 0.000 2.556 103 I HA -0.034 4.136 4.170 0.000 0.000 0.251 103 I C 1.594 177.730 176.117 0.032 0.000 1.105 103 I CA 0.849 62.159 61.300 0.017 0.000 1.436 103 I CB -0.091 37.898 38.000 -0.019 0.000 1.139 103 I HN -0.005 nan 8.210 nan 0.000 0.438 104 V N 1.587 121.484 119.914 -0.028 0.000 3.541 104 V HA 0.010 4.130 4.120 0.000 0.000 0.272 104 V C 1.841 177.983 176.094 0.079 0.000 1.215 104 V CA 1.484 63.749 62.300 -0.059 0.000 1.176 104 V CB -1.077 30.671 31.823 -0.125 0.000 0.854 104 V HN 0.593 nan 8.190 nan 0.000 0.496 105 G N -0.946 107.911 108.800 0.095 0.000 2.834 105 G HA2 -0.006 3.954 3.960 0.000 0.000 0.198 105 G HA3 -0.006 3.954 3.960 0.000 0.000 0.198 105 G C 1.073 176.047 174.900 0.123 0.000 1.070 105 G CA 0.660 45.821 45.100 0.101 0.000 0.771 105 G HN 0.287 nan 8.290 nan 0.000 0.601 106 V N 0.975 120.960 119.914 0.118 0.000 3.563 106 V HA 0.302 4.422 4.120 0.000 0.000 0.299 106 V C -0.097 176.100 176.094 0.171 0.000 1.290 106 V CA -0.720 61.643 62.300 0.105 0.000 1.201 106 V CB -0.678 31.187 31.823 0.070 0.000 1.045 106 V HN 0.356 nan 8.190 nan 0.000 0.425 107 W N 1.041 122.338 121.300 -0.005 0.000 2.581 107 W HA 0.384 5.044 4.660 0.000 0.000 0.359 107 W C 0.683 177.200 176.519 -0.004 0.000 1.167 107 W CA -0.403 56.940 57.345 -0.004 0.000 1.517 107 W CB 0.617 30.075 29.460 -0.004 0.000 1.519 107 W HN 0.221 nan 8.180 nan 0.000 0.431 108 Q N 2.403 122.107 119.800 -0.161 0.000 2.155 108 Q HA 0.061 4.401 4.340 0.000 0.000 0.220 108 Q C 1.271 177.062 176.000 -0.348 0.000 0.819 108 Q CA 0.196 55.847 55.803 -0.254 0.000 1.032 108 Q CB 0.406 29.079 28.738 -0.109 0.000 1.151 108 Q HN 0.405 nan 8.270 nan 0.000 0.487 109 E N -0.610 119.281 120.200 -0.514 0.000 2.347 109 E HA -0.039 4.311 4.350 0.000 0.000 0.196 109 E C 1.281 177.611 176.600 -0.450 0.000 1.008 109 E CA 0.573 56.756 56.400 -0.362 0.000 0.852 109 E CB 0.278 29.878 29.700 -0.168 0.000 0.783 109 E HN 0.221 nan 8.360 nan 0.000 0.505 110 R N -0.142 119.890 120.500 -0.780 0.000 1.850 110 R HA 0.179 4.519 4.340 0.000 0.000 0.152 110 R C -0.361 175.691 176.300 -0.414 0.000 2.001 110 R CA -0.165 55.568 56.100 -0.611 0.000 1.578 110 R CB -0.025 29.710 30.300 -0.941 0.000 1.261 110 R HN -0.040 nan 8.270 nan 0.000 0.478 111 N N 0.589 119.025 118.700 -0.439 0.000 2.400 111 N HA 0.145 4.885 4.740 0.000 0.000 0.278 111 N C -0.620 174.772 175.510 -0.196 0.000 1.247 111 N CA 0.588 53.496 53.050 -0.236 0.000 0.970 111 N CB 1.399 39.787 38.487 -0.165 0.000 1.312 111 N HN 0.492 nan 8.380 nan 0.000 0.488 112 A N 1.941 124.671 122.820 -0.151 0.000 2.654 112 A HA 0.043 4.363 4.320 0.000 0.000 0.203 112 A C -0.184 177.351 177.584 -0.082 0.000 1.306 112 A CA -0.384 51.585 52.037 -0.113 0.000 1.041 112 A CB 0.011 18.933 19.000 -0.130 0.000 1.217 112 A HN 0.461 nan 8.150 nan 0.000 0.510 113 E N 1.881 122.033 120.200 -0.079 0.000 2.129 113 E HA 0.171 4.521 4.350 0.000 0.000 0.283 113 E C -0.613 175.960 176.600 -0.044 0.000 1.080 113 E CA -0.438 55.928 56.400 -0.057 0.000 0.867 113 E CB 0.770 30.437 29.700 -0.055 0.000 1.056 113 E HN 0.424 nan 8.360 nan 0.000 0.404 114 N N 2.208 120.886 118.700 -0.037 0.000 2.487 114 N HA 0.276 5.016 4.740 0.000 0.000 0.292 114 N C -0.610 174.886 175.510 -0.023 0.000 1.108 114 N CA -0.231 52.802 53.050 -0.028 0.000 0.956 114 N CB 1.434 39.905 38.487 -0.026 0.000 1.176 114 N HN 0.437 nan 8.380 nan 0.000 0.484 115 A N 0.000 122.808 122.820 -0.019 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 115 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486