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 1xdt_1_R DATA FIRST_RESID 107 DATA SEQUENCE PcLRKYKDFc IHGEcKYVKE LRAPScIcHP GYHGERcHGL S 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 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P C 0.000 177.250 177.300 -0.084 0.000 1.155 107 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 107 P CB 0.000 31.455 31.700 -0.409 0.000 0.726 108 c N 0.095 118.741 118.600 0.077 0.000 2.446 108 c HA 0.075 4.645 4.570 0.000 0.000 0.279 108 c C 2.386 176.522 174.090 0.077 0.000 1.366 108 c CA 0.519 56.946 56.329 0.164 0.000 1.763 108 c CB -1.022 41.596 42.510 0.179 0.000 1.929 108 c HN 0.300 nan 8.230 nan 0.000 0.509 109 L N 0.300 121.536 121.223 0.021 0.000 1.988 109 L HA -0.119 4.221 4.340 0.000 0.000 0.207 109 L C 2.632 179.488 176.870 -0.024 0.000 1.071 109 L CA 1.513 56.355 54.840 0.002 0.000 0.744 109 L CB -0.541 41.511 42.059 -0.011 0.000 0.893 109 L HN 0.261 nan 8.230 nan 0.000 0.433 110 R N 0.112 120.570 120.500 -0.070 0.000 2.027 110 R HA -0.013 4.327 4.340 0.000 0.000 0.191 110 R C 2.098 178.317 176.300 -0.135 0.000 1.221 110 R CA 0.753 56.794 56.100 -0.098 0.000 1.133 110 R CB -0.860 29.366 30.300 -0.123 0.000 0.770 110 R HN -0.007 nan 8.270 nan 0.000 0.515 111 K N -0.036 120.205 120.400 -0.265 0.000 2.015 111 K HA -0.168 4.152 4.320 0.000 0.000 0.216 111 K C 0.688 177.127 176.600 -0.268 0.000 1.052 111 K CA 1.742 57.802 56.287 -0.379 0.000 0.937 111 K CB -0.183 31.895 32.500 -0.702 0.000 0.719 111 K HN 0.214 nan 8.250 nan 0.000 0.446 112 Y N 0.907 121.203 120.300 -0.006 0.000 2.740 112 Y HA 0.199 4.749 4.550 0.000 0.000 0.356 112 Y C 0.396 176.350 175.900 0.090 0.000 1.101 112 Y CA -0.070 58.044 58.100 0.023 0.000 1.477 112 Y CB -0.958 37.505 38.460 0.005 0.000 1.296 112 Y HN -0.003 nan 8.280 nan 0.000 0.507 113 K N -0.280 120.213 120.400 0.155 0.000 2.270 113 K HA 0.320 4.640 4.320 0.000 0.000 0.276 113 K C 0.699 177.384 176.600 0.141 0.000 1.023 113 K CA 0.242 56.602 56.287 0.122 0.000 0.955 113 K CB -0.222 32.312 32.500 0.056 0.000 0.975 113 K HN 0.383 nan 8.250 nan 0.000 0.471 114 D N -0.691 119.776 120.400 0.111 0.000 2.978 114 D HA -0.207 4.433 4.640 0.000 0.000 0.205 114 D C 0.736 177.101 176.300 0.108 0.000 1.093 114 D CA 1.583 55.628 54.000 0.075 0.000 1.006 114 D CB -1.300 39.531 40.800 0.051 0.000 1.116 114 D HN 0.685 nan 8.370 nan 0.000 0.419 115 F N 1.358 121.331 119.950 0.038 0.000 2.026 115 F HA -0.079 4.448 4.527 0.000 0.000 0.296 115 F C 1.289 177.083 175.800 -0.009 0.000 1.133 115 F CA 1.239 59.257 58.000 0.030 0.000 1.188 115 F CB -0.267 38.767 39.000 0.056 0.000 0.968 115 F HN 0.128 nan 8.300 nan 0.000 0.476 116 c N 2.612 121.146 118.600 -0.111 0.000 2.648 116 c HA 0.179 4.749 4.570 0.000 0.000 0.415 116 c C 1.944 175.886 174.090 -0.248 0.000 1.366 116 c CA -0.710 55.462 56.329 -0.262 0.000 1.756 116 c CB -1.307 41.143 42.510 -0.100 0.000 2.549 116 c HN 0.452 nan 8.230 nan 0.000 0.597 117 I N 1.737 122.111 120.570 -0.326 0.000 2.883 117 I HA -0.018 4.152 4.170 0.000 0.000 0.230 117 I C 0.978 176.792 176.117 -0.504 0.000 1.052 117 I CA 0.764 61.841 61.300 -0.372 0.000 1.434 117 I CB -0.408 37.388 38.000 -0.340 0.000 1.269 117 I HN 0.677 nan 8.210 nan 0.000 0.436 118 H N 0.859 119.644 119.070 -0.475 0.000 2.638 118 H HA 0.473 5.029 4.556 0.000 0.000 0.293 118 H C 0.044 174.651 175.328 -1.201 0.000 1.316 118 H CA -0.119 55.454 56.048 -0.792 0.000 1.099 118 H CB -0.141 28.821 29.762 -1.332 0.000 1.515 118 H HN 0.372 nan 8.280 nan 0.000 0.505 119 G N -0.411 107.860 108.800 -0.881 0.000 2.623 119 G HA2 0.259 4.219 3.960 0.000 0.000 0.290 119 G HA3 0.259 4.219 3.960 0.000 0.000 0.290 119 G C -1.279 173.490 174.900 -0.220 0.000 1.437 119 G CA -0.879 43.773 45.100 -0.747 0.000 0.798 119 G HN 0.043 nan 8.290 nan 0.000 0.488 120 E N -0.272 119.923 120.200 -0.007 0.000 2.174 120 E HA 0.330 4.680 4.350 0.000 0.000 0.282 120 E C -0.189 176.450 176.600 0.064 0.000 0.992 120 E CA -0.427 56.023 56.400 0.083 0.000 0.803 120 E CB 1.815 31.592 29.700 0.130 0.000 1.090 120 E HN 0.519 nan 8.360 nan 0.000 0.396 121 c N 4.560 123.213 118.600 0.089 0.000 2.632 121 c HA 0.242 4.812 4.570 0.000 0.000 0.415 121 c C -0.354 173.813 174.090 0.128 0.000 1.332 121 c CA -0.189 56.217 56.329 0.129 0.000 1.874 121 c CB -0.781 41.833 42.510 0.174 0.000 2.596 121 c HN 0.363 nan 8.230 nan 0.000 0.590 122 K N 5.702 126.178 120.400 0.127 0.000 2.601 122 K HA 0.152 4.472 4.320 0.000 0.000 0.249 122 K C -1.133 175.550 176.600 0.138 0.000 0.966 122 K CA -0.333 56.029 56.287 0.124 0.000 0.827 122 K CB 1.326 33.873 32.500 0.080 0.000 1.178 122 K HN 0.814 nan 8.250 nan 0.000 0.437 123 Y N 2.368 122.710 120.300 0.070 0.000 2.465 123 Y HA 0.107 4.657 4.550 0.000 0.000 0.331 123 Y C -0.026 175.896 175.900 0.037 0.000 1.102 123 Y CA -0.124 58.015 58.100 0.065 0.000 1.358 123 Y CB 0.682 39.218 38.460 0.126 0.000 1.213 123 Y HN 0.238 nan 8.280 nan 0.000 0.525 124 V N 8.966 128.618 119.914 -0.437 0.000 2.304 124 V HA 0.055 4.175 4.120 0.000 0.000 0.262 124 V C 1.291 177.094 176.094 -0.486 0.000 1.061 124 V CA -0.489 61.624 62.300 -0.311 0.000 0.872 124 V CB 0.586 32.276 31.823 -0.221 0.000 1.077 124 V HN 0.932 nan 8.190 nan 0.000 0.480 125 K N 3.604 123.888 120.400 -0.193 0.000 2.034 125 K HA -0.272 4.048 4.320 0.000 0.000 0.214 125 K C 1.701 178.274 176.600 -0.044 0.000 1.051 125 K CA 2.480 58.775 56.287 0.012 0.000 0.931 125 K CB 0.164 32.753 32.500 0.148 0.000 0.715 125 K HN 0.694 nan 8.250 nan 0.000 0.446 126 E N 0.619 120.791 120.200 -0.047 0.000 2.086 126 E HA -0.187 4.163 4.350 0.000 0.000 0.200 126 E C 1.872 178.436 176.600 -0.059 0.000 1.012 126 E CA 1.901 58.279 56.400 -0.036 0.000 0.812 126 E CB -0.109 29.572 29.700 -0.032 0.000 0.743 126 E HN 0.411 nan 8.360 nan 0.000 0.453 127 L N -0.529 120.624 121.223 -0.116 0.000 2.567 127 L HA 0.242 4.582 4.340 0.000 0.000 0.225 127 L C 0.061 176.843 176.870 -0.146 0.000 1.119 127 L CA -0.187 54.583 54.840 -0.117 0.000 0.871 127 L CB -0.117 41.866 42.059 -0.127 0.000 1.036 127 L HN 0.015 nan 8.230 nan 0.000 0.459 128 R N 0.475 120.851 120.500 -0.206 0.000 3.205 128 R HA -0.130 4.210 4.340 0.000 0.000 0.249 128 R C -0.378 175.807 176.300 -0.191 0.000 0.937 128 R CA 0.445 56.465 56.100 -0.134 0.000 0.641 128 R CB -1.709 28.628 30.300 0.062 0.000 1.114 128 R HN 0.452 nan 8.270 nan 0.000 0.451 129 A N -0.082 122.406 122.820 -0.552 0.000 2.599 129 A HA 0.717 5.037 4.320 0.000 0.000 0.294 129 A C -2.691 174.552 177.584 -0.568 0.000 1.055 129 A CA -1.267 50.522 52.037 -0.414 0.000 0.683 129 A CB 1.755 20.587 19.000 -0.280 0.000 1.278 129 A HN 0.018 nan 8.150 nan 0.000 0.412 130 P HA 0.536 nan 4.420 nan 0.000 0.277 130 P C -0.231 176.952 177.300 -0.194 0.000 1.271 130 P CA -0.005 62.863 63.100 -0.388 0.000 0.795 130 P CB 1.440 32.688 31.700 -0.753 0.000 1.101 131 S N -1.559 114.131 115.700 -0.016 0.000 2.596 131 S HA 0.543 5.013 4.470 0.000 0.000 0.270 131 S C -1.406 173.257 174.600 0.104 0.000 1.155 131 S CA -0.661 57.568 58.200 0.049 0.000 0.827 131 S CB 0.481 63.679 63.200 -0.004 0.000 1.130 131 S HN 0.544 nan 8.310 nan 0.000 0.467 132 c N 2.637 121.281 118.600 0.074 0.000 2.346 132 c HA 0.554 5.124 4.570 0.000 0.000 0.326 132 c C -0.399 173.688 174.090 -0.007 0.000 1.224 132 c CA -0.847 55.493 56.329 0.018 0.000 1.408 132 c CB 0.089 42.561 42.510 -0.064 0.000 2.089 132 c HN 0.771 nan 8.230 nan 0.000 0.456 133 I N 2.795 123.367 120.570 0.004 0.000 2.294 133 I HA 0.120 4.290 4.170 0.000 0.000 0.295 133 I C 0.702 176.815 176.117 -0.006 0.000 1.098 133 I CA -0.223 61.090 61.300 0.021 0.000 1.277 133 I CB -0.416 37.617 38.000 0.054 0.000 1.434 133 I HN 0.654 nan 8.210 nan 0.000 0.498 134 c N 6.253 124.844 118.600 -0.016 0.000 2.596 134 c HA 0.050 4.620 4.570 0.000 0.000 0.414 134 c C 1.325 175.474 174.090 0.097 0.000 1.396 134 c CA -0.223 56.087 56.329 -0.031 0.000 1.698 134 c CB -1.201 41.328 42.510 0.031 0.000 2.572 134 c HN 0.643 nan 8.230 nan 0.000 0.604 135 H N 2.523 121.660 119.070 0.112 0.000 2.730 135 H HA 0.136 4.692 4.556 0.000 0.000 0.376 135 H C -1.971 173.493 175.328 0.228 0.000 1.299 135 H CA -1.153 54.982 56.048 0.145 0.000 1.447 135 H CB -0.151 29.676 29.762 0.109 0.000 1.493 135 H HN 0.432 nan 8.280 nan 0.000 0.619 136 P HA -0.113 nan 4.420 nan 0.000 0.258 136 P C 0.767 178.119 177.300 0.087 0.000 1.172 136 P CA 1.735 64.927 63.100 0.152 0.000 0.762 136 P CB 0.266 32.023 31.700 0.095 0.000 0.764 137 G N 1.604 110.394 108.800 -0.017 0.000 2.225 137 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 137 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 137 G C -0.077 174.634 174.900 -0.316 0.000 0.988 137 G CA -0.345 44.640 45.100 -0.192 0.000 0.625 137 G HN 0.438 nan 8.290 nan 0.000 0.527 138 Y N 1.079 121.360 120.300 -0.032 0.000 2.326 138 Y HA 0.659 5.209 4.550 0.000 0.000 0.324 138 Y C 0.956 176.837 175.900 -0.032 0.000 1.291 138 Y CA 0.278 58.326 58.100 -0.087 0.000 1.348 138 Y CB 1.133 39.501 38.460 -0.154 0.000 1.294 138 Y HN 0.638 nan 8.280 nan 0.000 0.525 139 H N -1.715 117.327 119.070 -0.046 0.000 2.990 139 H HA 0.828 5.384 4.556 0.000 0.000 0.343 139 H C -0.570 174.570 175.328 -0.313 0.000 1.270 139 H CA -1.266 54.708 56.048 -0.124 0.000 1.118 139 H CB 1.742 31.443 29.762 -0.102 0.000 1.861 139 H HN 0.912 nan 8.280 nan 0.000 0.544 140 G N 0.538 109.233 108.800 -0.175 0.000 2.525 140 G HA2 -0.095 3.865 3.960 0.000 0.000 0.685 140 G HA3 -0.095 3.865 3.960 0.000 0.000 0.685 140 G C -0.172 174.700 174.900 -0.046 0.000 1.285 140 G CA -0.179 44.779 45.100 -0.237 0.000 0.849 140 G HN 0.653 nan 8.290 nan 0.000 0.653 141 E N 0.071 120.326 120.200 0.091 0.000 2.118 141 E HA -0.086 4.264 4.350 0.000 0.000 0.195 141 E C 2.448 179.007 176.600 -0.069 0.000 0.992 141 E CA 1.625 58.066 56.400 0.068 0.000 0.804 141 E CB -0.026 29.757 29.700 0.139 0.000 0.741 141 E HN 0.536 nan 8.360 nan 0.000 0.458 142 R N -0.954 119.451 120.500 -0.159 0.000 2.468 142 R HA 0.244 4.584 4.340 0.000 0.000 0.280 142 R C -0.212 175.916 176.300 -0.286 0.000 0.963 142 R CA 0.141 55.973 56.100 -0.447 0.000 1.083 142 R CB 0.019 30.001 30.300 -0.530 0.000 1.200 142 R HN 0.051 nan 8.270 nan 0.000 0.541 143 c N 2.354 120.802 118.600 -0.253 0.000 3.899 143 c HA -0.129 4.441 4.570 0.000 0.000 0.297 143 c C 1.517 175.473 174.090 -0.223 0.000 1.371 143 c CA 0.909 57.070 56.329 -0.279 0.000 2.088 143 c CB -2.709 39.659 42.510 -0.237 0.000 1.346 143 c HN 0.739 nan 8.230 nan 0.000 0.658 144 H N -0.224 118.773 119.070 -0.121 0.000 2.384 144 H HA 0.389 4.945 4.556 0.000 0.000 0.300 144 H C 1.253 176.603 175.328 0.036 0.000 1.057 144 H CA 1.125 57.141 56.048 -0.052 0.000 1.370 144 H CB -0.116 29.581 29.762 -0.109 0.000 1.417 144 H HN 0.648 nan 8.280 nan 0.000 0.527 145 G N 0.618 109.134 108.800 -0.474 0.000 2.454 145 G HA2 0.496 4.456 3.960 0.000 0.000 0.329 145 G HA3 0.496 4.456 3.960 0.000 0.000 0.329 145 G C -1.401 173.366 174.900 -0.222 0.000 1.177 145 G CA -0.784 44.159 45.100 -0.262 0.000 0.951 145 G HN 0.284 nan 8.290 nan 0.000 0.485 146 L N 0.874 122.009 121.223 -0.147 0.000 2.360 146 L HA 0.840 5.180 4.340 0.000 0.000 0.271 146 L C 0.382 177.212 176.870 -0.066 0.000 1.057 146 L CA 0.387 55.015 54.840 -0.353 0.000 0.803 146 L CB 1.633 43.399 42.059 -0.489 0.000 1.207 146 L HN 0.901 nan 8.230 nan 0.000 0.445 147 S N 0.000 115.645 115.700 -0.092 0.000 0.000 147 S HA 0.000 4.470 4.470 0.000 0.000 0.000 147 S CA 0.000 58.166 58.200 -0.056 0.000 0.000 147 S CB 0.000 63.187 63.200 -0.021 0.000 0.000 147 S HN 0.000 nan 8.310 nan 0.000 0.000