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 2vy4_2_A DATA FIRST_RESID 51 DATA SEQUENCE GSDEVVICPY DSNHHMPKSS LAKHMASCRL RKMGYTK 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 51 G C 0.000 174.905 174.900 0.008 0.000 0.946 51 G CA 0.000 45.105 45.100 0.008 0.000 0.502 52 S N -0.149 115.557 115.700 0.010 0.000 3.635 52 S HA -0.230 4.248 4.470 0.013 0.000 0.328 52 S C -0.671 173.932 174.600 0.005 0.000 1.135 52 S CA 0.541 58.747 58.200 0.010 0.000 0.942 52 S CB -0.189 63.019 63.200 0.012 0.000 0.930 52 S HN 0.288 8.604 8.310 0.011 0.000 0.512 53 D N -0.473 119.929 120.400 0.003 0.000 2.123 53 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 53 D C 0.455 176.754 176.300 -0.002 0.000 0.976 53 D CA 1.733 55.733 54.000 0.000 0.000 0.831 53 D CB 0.233 41.033 40.800 0.000 0.000 0.974 53 D HN -0.052 8.301 8.370 0.005 0.019 0.469 54 E N -1.984 118.216 120.200 -0.000 0.000 2.299 54 E HA 0.323 4.670 4.350 -0.005 0.000 0.265 54 E C -1.595 175.006 176.600 0.003 0.000 0.911 54 E CA -0.996 55.403 56.400 -0.002 0.000 0.789 54 E CB 2.920 32.618 29.700 -0.003 0.000 1.246 54 E HN -0.522 7.839 8.360 0.002 0.000 0.427 55 V N 1.803 121.720 119.914 0.004 0.000 2.409 55 V HA 0.566 4.705 4.120 0.031 0.000 0.290 55 V C -1.672 174.443 176.094 0.036 0.000 1.017 55 V CA -1.276 61.038 62.300 0.023 0.000 0.841 55 V CB 0.617 32.444 31.823 0.007 0.000 1.003 55 V HN 0.142 8.331 8.190 -0.002 0.000 0.426 56 V N 7.588 127.516 119.914 0.024 0.000 2.994 56 V HA 0.497 4.626 4.120 0.015 0.000 0.318 56 V C -2.104 173.978 176.094 -0.019 0.000 1.085 56 V CA -2.517 59.782 62.300 -0.003 0.000 0.998 56 V CB 4.102 35.897 31.823 -0.046 0.000 1.063 56 V HN 0.641 8.724 8.190 0.011 0.114 0.447 57 I N 4.855 125.395 120.570 -0.050 0.000 2.493 57 I HA 0.729 5.106 4.170 -0.146 -0.294 0.298 57 I C 0.059 176.056 176.117 -0.201 0.000 0.998 57 I CA -1.938 59.295 61.300 -0.112 0.000 1.137 57 I CB 2.324 40.291 38.000 -0.055 0.000 1.310 57 I HN 0.096 8.282 8.210 -0.040 0.000 0.445 58 C N 5.072 124.203 119.300 -0.281 0.000 2.405 58 C HA 0.549 4.770 4.460 -0.398 0.000 0.365 58 C C -0.352 174.490 174.990 -0.247 0.000 1.233 58 C CA -3.907 54.892 59.018 -0.365 0.000 2.230 58 C CB 0.583 27.997 27.740 -0.543 0.000 2.443 58 C HN 0.610 8.693 8.230 -0.245 0.000 0.556 59 P HA 0.058 4.402 4.420 -0.127 0.000 0.255 59 P C -1.486 175.718 177.300 -0.160 0.000 1.301 59 P CA 1.459 64.397 63.100 -0.270 0.000 0.817 59 P CB -0.327 31.192 31.700 -0.303 0.000 1.259 60 Y N -3.438 116.941 120.300 0.131 0.000 2.522 60 Y HA -0.069 4.549 4.550 0.112 0.000 0.277 60 Y C 0.272 176.217 175.900 0.074 0.000 1.104 60 Y CA 1.441 59.614 58.100 0.121 0.000 1.260 60 Y CB 0.725 39.280 38.460 0.157 0.000 1.151 60 Y HN -0.415 7.674 8.280 -0.139 0.108 0.539 61 D N -4.670 115.865 120.400 0.225 0.000 2.531 61 D HA 0.095 4.782 4.640 0.078 0.000 0.263 61 D C 1.193 177.519 176.300 0.043 0.000 1.057 61 D CA 0.676 54.745 54.000 0.116 0.000 0.909 61 D CB 2.549 43.424 40.800 0.126 0.000 1.236 61 D HN -0.670 7.834 8.370 0.224 0.000 0.494 62 S N -1.948 113.765 115.700 0.021 0.000 1.540 62 S HA -0.445 4.098 4.470 -0.039 -0.096 0.243 62 S C -1.206 173.342 174.600 -0.086 0.000 0.778 62 S CA 2.122 60.307 58.200 -0.025 0.000 1.286 62 S CB -1.394 61.807 63.200 0.003 0.000 1.546 62 S HN -0.091 8.242 8.310 0.038 0.000 0.513 63 N N 0.265 118.906 118.700 -0.098 0.000 2.455 63 N HA 0.075 4.685 4.740 -0.218 0.000 0.258 63 N C -1.402 173.926 175.510 -0.304 0.000 1.158 63 N CA 0.038 52.978 53.050 -0.183 0.000 0.893 63 N CB 0.827 39.261 38.487 -0.089 0.000 1.173 63 N HN -0.566 7.675 8.380 -0.059 0.104 0.503 64 H N -0.288 118.532 119.070 -0.418 0.000 2.505 64 H HA 0.259 4.669 4.556 -0.244 0.000 0.338 64 H C -2.109 172.923 175.328 -0.493 0.000 1.057 64 H CA -1.003 54.841 56.048 -0.340 0.000 1.202 64 H CB 2.873 32.553 29.762 -0.137 0.000 1.466 64 H HN -0.311 7.732 8.280 -0.217 0.107 0.499 65 H N 6.938 126.129 119.070 0.202 0.000 2.708 65 H HA 0.764 5.553 4.556 0.005 -0.230 0.320 65 H C -0.946 174.400 175.328 0.029 0.000 0.991 65 H CA -1.418 54.666 56.048 0.059 0.000 1.243 65 H CB 1.061 30.851 29.762 0.047 0.000 1.446 65 H HN 0.429 8.837 8.280 0.214 0.000 0.502 66 M N 0.534 120.156 119.600 0.037 0.000 2.575 66 M HA 0.594 5.100 4.480 0.042 0.000 0.284 66 M C -3.240 173.052 176.300 -0.014 0.000 1.253 66 M CA -3.366 51.931 55.300 -0.005 0.000 0.861 66 M CB 1.343 33.891 32.600 -0.086 0.000 1.733 66 M HN 0.574 8.859 8.290 -0.009 0.000 0.462 67 P HA 0.078 4.751 4.420 0.001 -0.252 0.264 67 P C 0.505 177.796 177.300 -0.015 0.000 1.183 67 P CA -0.522 62.577 63.100 -0.002 0.000 0.763 67 P CB 0.523 32.226 31.700 0.005 0.000 0.807 68 K N 4.189 124.580 120.400 -0.015 0.000 2.218 68 K HA -0.363 3.936 4.320 -0.035 0.000 0.205 68 K C 1.128 177.723 176.600 -0.008 0.000 1.046 68 K CA 3.066 59.342 56.287 -0.019 0.000 0.933 68 K CB -0.196 32.296 32.500 -0.014 0.000 0.728 68 K HN 0.317 8.561 8.250 -0.010 0.000 0.454 69 S N -3.249 112.451 115.700 -0.000 0.000 2.618 69 S HA 0.089 4.565 4.470 0.009 0.000 0.242 69 S C -0.301 174.307 174.600 0.013 0.000 0.972 69 S CA 1.248 59.453 58.200 0.007 0.000 1.004 69 S CB -0.937 62.267 63.200 0.006 0.000 0.778 69 S HN -0.237 8.031 8.310 -0.001 0.041 0.459 70 S N 0.441 116.150 115.700 0.014 0.000 2.960 70 S HA 0.141 4.627 4.470 0.028 0.000 0.256 70 S C -0.116 174.515 174.600 0.053 0.000 1.017 70 S CA -1.049 57.166 58.200 0.025 0.000 1.144 70 S CB 0.164 63.374 63.200 0.017 0.000 1.109 70 S HN 0.231 8.364 8.310 0.004 0.179 0.638 71 L N 2.731 123.990 121.223 0.059 0.000 2.012 71 L HA -0.317 4.104 4.340 0.135 0.000 0.210 71 L C 1.124 178.137 176.870 0.239 0.000 1.073 71 L CA 3.321 58.255 54.840 0.157 0.000 0.748 71 L CB -0.635 41.486 42.059 0.104 0.000 0.891 71 L HN -0.562 7.688 8.230 0.033 0.000 0.431 72 A N -1.506 121.383 122.820 0.116 0.000 1.917 72 A HA -0.396 3.964 4.320 0.067 0.000 0.219 72 A C 2.063 179.664 177.584 0.028 0.000 1.182 72 A CA 3.153 55.228 52.037 0.064 0.000 0.633 72 A CB -0.927 18.096 19.000 0.038 0.000 0.819 72 A HN 0.397 8.598 8.150 0.085 0.000 0.448 73 K N -2.653 117.771 120.400 0.040 0.000 2.147 73 K HA -0.354 3.969 4.320 0.003 0.000 0.205 73 K C 1.958 178.568 176.600 0.016 0.000 1.049 73 K CA 3.240 59.540 56.287 0.022 0.000 0.936 73 K CB -0.281 32.237 32.500 0.029 0.000 0.722 73 K HN -0.150 8.051 8.250 0.052 0.081 0.446 74 H N -0.239 118.804 119.070 -0.046 0.000 2.333 74 H HA -0.224 4.270 4.556 -0.103 0.000 0.302 74 H C 1.821 177.135 175.328 -0.023 0.000 1.075 74 H CA 3.208 59.197 56.048 -0.098 0.000 1.348 74 H CB 0.254 29.881 29.762 -0.225 0.000 1.393 74 H HN -0.398 7.830 8.280 0.159 0.148 0.509 75 M N -1.375 117.742 119.600 -0.805 0.000 2.149 75 M HA -0.480 3.472 4.480 -0.983 -0.061 0.261 75 M C 1.673 177.773 176.300 -0.334 0.000 1.064 75 M CA 3.590 58.488 55.300 -0.670 0.000 1.102 75 M CB -0.616 31.813 32.600 -0.284 0.000 1.369 75 M HN 0.434 8.419 8.290 -0.335 0.105 0.408 76 A N -2.161 120.544 122.820 -0.193 0.000 2.084 76 A HA -0.225 4.030 4.320 -0.109 0.000 0.221 76 A C 1.220 178.744 177.584 -0.099 0.000 1.161 76 A CA 2.621 54.590 52.037 -0.113 0.000 0.653 76 A CB -0.643 18.320 19.000 -0.061 0.000 0.802 76 A HN -0.164 7.874 8.150 -0.162 0.014 0.457 77 S N -3.526 112.110 115.700 -0.106 0.000 2.891 77 S HA 0.098 4.544 4.470 -0.040 0.000 0.247 77 S C 1.605 176.181 174.600 -0.040 0.000 1.063 77 S CA 1.514 59.688 58.200 -0.042 0.000 0.857 77 S CB 1.001 64.218 63.200 0.028 0.000 0.800 77 S HN -0.348 7.687 8.310 -0.157 0.182 0.540 78 C N 3.562 122.838 119.300 -0.039 0.000 2.432 78 C HA -0.212 4.336 4.460 0.147 0.000 0.277 78 C C 1.570 176.496 174.990 -0.107 0.000 1.249 78 C CA 3.865 62.914 59.018 0.052 0.000 1.725 78 C CB -1.371 26.518 27.740 0.248 0.000 2.028 78 C HN 1.005 9.064 8.230 -0.099 0.112 0.477 79 R N -0.689 119.628 120.500 -0.305 0.000 2.119 79 R HA -0.201 3.874 4.340 -0.441 0.000 0.222 79 R C 2.173 178.330 176.300 -0.239 0.000 1.088 79 R CA 2.680 58.543 56.100 -0.396 0.000 0.984 79 R CB -0.342 29.622 30.300 -0.561 0.000 0.884 79 R HN -0.356 7.549 8.270 -0.409 0.120 0.447 80 L N -1.640 119.479 121.223 -0.174 0.000 2.141 80 L HA -0.207 4.062 4.340 -0.118 0.000 0.209 80 L C 2.289 179.105 176.870 -0.090 0.000 1.094 80 L CA 2.758 57.528 54.840 -0.116 0.000 0.763 80 L CB -0.840 41.166 42.059 -0.088 0.000 0.908 80 L HN -0.375 7.665 8.230 -0.181 0.081 0.437 81 R N -1.097 119.354 120.500 -0.081 0.000 2.052 81 R HA -0.121 4.186 4.340 -0.055 0.000 0.224 81 R C 1.709 177.963 176.300 -0.075 0.000 1.149 81 R CA 1.539 57.602 56.100 -0.061 0.000 0.962 81 R CB 0.402 30.678 30.300 -0.040 0.000 0.856 81 R HN -0.263 7.940 8.270 -0.084 0.017 0.433 82 K N -3.151 117.197 120.400 -0.086 0.000 2.057 82 K HA -0.175 4.085 4.320 -0.101 0.000 0.207 82 K C 0.333 176.853 176.600 -0.133 0.000 1.049 82 K CA 0.419 56.641 56.287 -0.109 0.000 0.931 82 K CB 0.484 32.925 32.500 -0.099 0.000 0.714 82 K HN -0.368 7.836 8.250 -0.076 0.000 0.440 83 M N -4.537 114.973 119.600 -0.150 0.000 7.319 83 M HA -0.380 4.135 4.480 -0.162 -0.132 0.160 83 M C -0.569 175.654 176.300 -0.130 0.000 0.480 83 M CA 0.348 55.565 55.300 -0.139 0.000 1.311 83 M CB -0.592 31.952 32.600 -0.093 0.000 0.421 83 M HN -0.401 7.675 8.290 -0.167 0.113 0.192 84 G N -3.638 105.116 108.800 -0.077 0.000 2.474 84 G HA2 -0.125 3.841 3.960 0.010 0.000 0.233 84 G HA3 -0.125 3.839 3.960 0.007 0.000 0.233 84 G C -1.027 173.885 174.900 0.021 0.000 1.278 84 G CA -0.154 44.941 45.100 -0.009 0.000 0.861 84 G HN -0.141 8.105 8.290 -0.072 0.000 0.567 85 Y N 0.706 121.013 120.300 0.013 0.000 2.256 85 Y HA -0.254 4.312 4.550 0.027 0.000 0.288 85 Y C 0.508 176.415 175.900 0.013 0.000 1.155 85 Y CA 2.369 60.483 58.100 0.024 0.000 1.203 85 Y CB 0.441 38.925 38.460 0.039 0.000 0.980 85 Y HN 0.199 8.636 8.280 0.262 0.000 0.530 86 T N -0.613 114.043 114.554 0.171 0.000 2.794 86 T HA 0.158 4.571 4.350 0.105 0.000 0.280 86 T C -0.534 174.196 174.700 0.049 0.000 0.987 86 T CA -0.694 61.466 62.100 0.100 0.000 0.993 86 T CB 0.516 69.433 68.868 0.082 0.000 0.939 86 T HN -0.544 7.776 8.240 0.165 0.019 0.449 87 K N 0.000 120.419 120.400 0.032 0.000 2.780 87 K HA 0.000 4.322 4.320 0.004 0.000 0.191 87 K CA 0.000 56.295 56.287 0.013 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 87 K HN 0.000 8.273 8.250 0.039 0.000 0.543