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 3ms1_1_1 DATA FIRST_RESID 36 DATA SEQUENCE VPARIIcGcG NVIETYSTKP EIYVEVcSKc 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.060 176.094 -0.056 0.000 1.182 36 V CA 0.000 62.348 62.300 0.080 0.000 1.235 36 V CB 0.000 31.833 31.823 0.017 0.000 1.184 37 P HA 0.343 nan 4.420 nan 0.000 0.267 37 P C 0.145 177.270 177.300 -0.292 0.000 1.328 37 P CA 0.692 63.473 63.100 -0.531 0.000 0.990 37 P CB 0.708 32.158 31.700 -0.417 0.000 1.168 38 A N 5.720 128.393 122.820 -0.245 0.000 2.444 38 A HA 0.128 4.448 4.320 -0.000 0.000 0.287 38 A C 0.613 178.105 177.584 -0.153 0.000 1.195 38 A CA -0.419 51.529 52.037 -0.148 0.000 0.858 38 A CB -0.342 18.607 19.000 -0.086 0.000 1.117 38 A HN 0.391 nan 8.150 nan 0.000 0.521 39 R N 2.722 123.130 120.500 -0.152 0.000 2.248 39 R HA 0.225 4.565 4.340 -0.000 0.000 0.337 39 R C -0.997 175.218 176.300 -0.141 0.000 1.106 39 R CA -0.439 55.577 56.100 -0.140 0.000 0.959 39 R CB 0.268 30.487 30.300 -0.136 0.000 1.075 39 R HN 0.599 nan 8.270 nan 0.000 0.480 40 I N 4.505 125.012 120.570 -0.105 0.000 2.483 40 I HA -0.060 4.110 4.170 -0.000 0.000 0.291 40 I C 0.686 176.756 176.117 -0.078 0.000 1.112 40 I CA 0.363 61.611 61.300 -0.087 0.000 1.350 40 I CB 0.418 38.388 38.000 -0.050 0.000 1.419 40 I HN 0.481 nan 8.210 nan 0.000 0.523 41 I N 6.763 127.273 120.570 -0.100 0.000 3.257 41 I HA 0.074 4.244 4.170 -0.000 0.000 0.325 41 I C 0.342 176.470 176.117 0.019 0.000 1.287 41 I CA -0.427 60.842 61.300 -0.053 0.000 1.263 41 I CB -1.086 36.860 38.000 -0.090 0.000 1.550 41 I HN 0.549 nan 8.210 nan 0.000 0.505 42 c N 0.518 119.125 118.600 0.010 0.000 2.633 42 c HA 0.423 4.993 4.570 -0.000 0.000 0.415 42 c C 1.491 175.600 174.090 0.032 0.000 1.393 42 c CA -0.914 55.432 56.329 0.027 0.000 1.700 42 c CB -0.637 41.881 42.510 0.014 0.000 2.541 42 c HN 0.758 nan 8.230 nan 0.000 0.603 43 G N 2.695 111.521 108.800 0.042 0.000 2.924 43 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 43 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 43 G C 0.710 175.624 174.900 0.022 0.000 0.734 43 G CA 0.287 45.409 45.100 0.036 0.000 2.065 43 G HN 1.783 nan 8.290 nan 0.000 0.580 44 c N -1.074 117.536 118.600 0.017 0.000 4.210 44 c HA 0.580 5.150 4.570 -0.000 0.000 0.334 44 c C 1.054 175.149 174.090 0.008 0.000 2.231 44 c CA 0.014 56.350 56.329 0.011 0.000 1.540 44 c CB -0.144 42.372 42.510 0.010 0.000 2.780 44 c HN 1.676 nan 8.230 nan 0.000 0.536 45 G N 1.612 110.417 108.800 0.008 0.000 2.462 45 G HA2 0.028 3.988 3.960 -0.000 0.000 0.124 45 G HA3 0.028 3.988 3.960 -0.000 0.000 0.124 45 G C -0.843 174.058 174.900 0.001 0.000 1.062 45 G CA 0.241 45.344 45.100 0.004 0.000 0.764 45 G HN 0.967 nan 8.290 nan 0.000 0.485 46 N N -0.461 118.238 118.700 -0.001 0.000 2.537 46 N HA 0.468 5.208 4.740 -0.000 0.000 0.281 46 N C -1.254 174.248 175.510 -0.014 0.000 1.097 46 N CA -0.555 52.491 53.050 -0.007 0.000 0.964 46 N CB 2.130 40.614 38.487 -0.005 0.000 1.588 46 N HN 0.075 nan 8.380 nan 0.000 0.511 47 V N 4.667 124.568 119.914 -0.021 0.000 2.340 47 V HA 0.440 4.560 4.120 -0.000 0.000 0.277 47 V C -0.474 175.595 176.094 -0.041 0.000 1.017 47 V CA -0.501 61.778 62.300 -0.036 0.000 0.820 47 V CB 0.594 32.394 31.823 -0.038 0.000 1.028 47 V HN 0.497 nan 8.190 nan 0.000 0.436 48 I N 3.236 123.779 120.570 -0.046 0.000 2.385 48 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 48 I C 0.373 176.445 176.117 -0.075 0.000 0.988 48 I CA -0.460 60.812 61.300 -0.047 0.000 1.265 48 I CB 1.278 39.258 38.000 -0.032 0.000 1.388 48 I HN 0.394 nan 8.210 nan 0.000 0.480 49 E N 4.360 124.507 120.200 -0.087 0.000 2.069 49 E HA 0.250 4.600 4.350 -0.000 0.000 0.254 49 E C -0.013 176.473 176.600 -0.191 0.000 1.088 49 E CA -0.098 56.211 56.400 -0.151 0.000 1.017 49 E CB 0.163 29.773 29.700 -0.150 0.000 1.226 49 E HN 0.632 nan 8.360 nan 0.000 0.458 50 T N 0.526 114.984 114.554 -0.159 0.000 4.022 50 T HA 0.256 4.606 4.350 -0.000 0.000 0.347 50 T C -0.368 174.170 174.700 -0.271 0.000 1.227 50 T CA 0.072 62.120 62.100 -0.087 0.000 0.898 50 T CB 0.114 68.980 68.868 -0.004 0.000 2.033 50 T HN 0.234 nan 8.240 nan 0.000 0.525 51 Y N -0.252 120.038 120.300 -0.016 0.000 2.330 51 Y HA 0.574 5.124 4.550 -0.000 0.000 0.324 51 Y C 0.024 175.916 175.900 -0.014 0.000 1.093 51 Y CA -0.492 57.599 58.100 -0.015 0.000 1.103 51 Y CB 2.190 40.643 38.460 -0.011 0.000 1.183 51 Y HN 0.638 nan 8.280 nan 0.000 0.433 52 S N 0.754 116.512 115.700 0.096 0.000 2.643 52 S HA 0.393 4.863 4.470 -0.000 0.000 0.266 52 S C -1.091 173.526 174.600 0.028 0.000 1.130 52 S CA -0.564 57.670 58.200 0.056 0.000 0.817 52 S CB 0.611 63.828 63.200 0.027 0.000 1.107 52 S HN 0.714 nan 8.310 nan 0.000 0.471 53 T N 1.514 116.081 114.554 0.022 0.000 2.902 53 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 53 T C -0.657 174.040 174.700 -0.004 0.000 1.012 53 T CA 0.105 62.213 62.100 0.012 0.000 1.151 53 T CB -0.434 68.442 68.868 0.014 0.000 0.946 53 T HN 0.892 nan 8.240 nan 0.000 0.542 54 K N 2.559 122.953 120.400 -0.010 0.000 6.865 54 K HA -0.107 4.213 4.320 -0.000 0.000 0.761 54 K C -2.401 174.164 176.600 -0.059 0.000 2.274 54 K CA 0.399 56.670 56.287 -0.026 0.000 1.700 54 K CB -1.076 31.416 32.500 -0.015 0.000 1.937 54 K HN 0.387 nan 8.250 nan 0.000 0.307 55 P HA -0.167 nan 4.420 nan 0.000 0.217 55 P C -0.141 177.062 177.300 -0.162 0.000 1.150 55 P CA 1.041 64.073 63.100 -0.113 0.000 0.832 55 P CB 0.258 31.897 31.700 -0.102 0.000 0.787 56 E N 0.617 120.708 120.200 -0.182 0.000 2.323 56 E HA 0.026 4.376 4.350 -0.000 0.000 0.313 56 E C -0.030 176.295 176.600 -0.458 0.000 1.236 56 E CA 0.206 56.392 56.400 -0.355 0.000 1.333 56 E CB -0.677 28.858 29.700 -0.274 0.000 1.138 56 E HN 0.255 nan 8.360 nan 0.000 0.492 57 I N 2.473 122.837 120.570 -0.344 0.000 2.294 57 I HA 0.032 4.202 4.170 -0.000 0.000 0.295 57 I C 0.102 176.069 176.117 -0.251 0.000 1.098 57 I CA -0.572 60.596 61.300 -0.220 0.000 1.277 57 I CB -0.768 37.164 38.000 -0.114 0.000 1.434 57 I HN 0.127 nan 8.210 nan 0.000 0.498 58 Y N 5.781 126.076 120.300 -0.008 0.000 2.539 58 Y HA 0.323 4.873 4.550 0.000 0.000 0.352 58 Y C 0.708 176.605 175.900 -0.006 0.000 1.004 58 Y CA -0.178 57.918 58.100 -0.007 0.000 1.278 58 Y CB 0.555 39.012 38.460 -0.006 0.000 1.136 58 Y HN 0.293 nan 8.280 nan 0.000 0.528 59 V N 1.895 121.874 119.914 0.108 0.000 3.344 59 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 59 V C -0.374 175.756 176.094 0.060 0.000 1.286 59 V CA -1.024 61.315 62.300 0.066 0.000 1.028 59 V CB 2.191 34.031 31.823 0.028 0.000 1.223 59 V HN 0.616 nan 8.190 nan 0.000 0.478 60 E N -1.060 119.162 120.200 0.037 0.000 2.392 60 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 60 E C -0.655 175.956 176.600 0.019 0.000 1.088 60 E CA -0.459 55.959 56.400 0.029 0.000 0.850 60 E CB 1.429 31.146 29.700 0.029 0.000 1.267 60 E HN 1.155 nan 8.360 nan 0.000 0.438 61 V N -0.761 119.162 119.914 0.015 0.000 5.487 61 V HA -0.338 3.782 4.120 -0.000 0.000 0.302 61 V C 1.266 177.366 176.094 0.009 0.000 0.511 61 V CA 1.230 63.536 62.300 0.011 0.000 0.684 61 V CB -3.395 28.434 31.823 0.010 0.000 0.458 61 V HN 0.971 nan 8.190 nan 0.000 1.195 62 c N -0.393 118.212 118.600 0.008 0.000 2.825 62 c HA 0.540 5.110 4.570 -0.000 0.000 0.279 62 c C 2.532 176.625 174.090 0.004 0.000 1.910 62 c CA 0.258 56.591 56.329 0.006 0.000 1.960 62 c CB 0.168 42.680 42.510 0.003 0.000 1.951 62 c HN 1.140 nan 8.230 nan 0.000 0.587 63 S N -0.328 115.374 115.700 0.003 0.000 2.507 63 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 63 S C 1.521 176.123 174.600 0.002 0.000 0.988 63 S CA 1.303 59.504 58.200 0.003 0.000 0.944 63 S CB -0.596 62.605 63.200 0.002 0.000 0.762 63 S HN 0.815 nan 8.310 nan 0.000 0.526 64 K N 1.068 121.469 120.400 0.002 0.000 2.366 64 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 64 K C 0.519 177.121 176.600 0.003 0.000 1.044 64 K CA 0.835 57.124 56.287 0.002 0.000 0.973 64 K CB -0.261 32.239 32.500 0.001 0.000 0.767 64 K HN 0.785 nan 8.250 nan 0.000 0.475 65 c N 0.000 118.602 118.600 0.004 0.000 2.653 65 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 65 c CA 0.000 56.331 56.329 0.004 0.000 1.963 65 c CB 0.000 42.513 42.510 0.005 0.000 2.134 65 c HN 0.000 nan 8.230 nan 0.000 0.568