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 3g1e_1_B DATA FIRST_RESID 102 DATA SEQUENCE NEKVELQELN DRFANLIDKV RFLEQQNKIL LAELEQL 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 102 N HA 0.000 nan 4.740 nan 0.000 0.220 102 N C 0.000 175.499 175.510 -0.019 0.000 1.280 102 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 102 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 103 E N 2.877 123.066 120.200 -0.019 0.000 2.110 103 E HA 0.316 4.666 4.350 -0.001 0.000 0.300 103 E C 0.633 177.218 176.600 -0.025 0.000 1.278 103 E CA 0.164 56.550 56.400 -0.024 0.000 1.365 103 E CB 0.341 30.028 29.700 -0.020 0.000 1.283 103 E HN 0.716 nan 8.360 nan 0.000 0.490 104 K N -0.118 120.265 120.400 -0.028 0.000 2.929 104 K HA 0.078 4.398 4.320 -0.001 0.000 0.188 104 K C 1.311 177.891 176.600 -0.032 0.000 1.654 104 K CA 0.080 56.350 56.287 -0.028 0.000 1.349 104 K CB 0.021 32.509 32.500 -0.020 0.000 1.879 104 K HN 0.085 nan 8.250 nan 0.000 0.626 105 V N 2.332 122.228 119.914 -0.030 0.000 2.725 105 V HA -0.055 4.064 4.120 -0.001 0.000 0.247 105 V C 2.111 178.181 176.094 -0.041 0.000 1.058 105 V CA 1.705 63.986 62.300 -0.031 0.000 1.080 105 V CB 0.476 32.285 31.823 -0.024 0.000 0.713 105 V HN 0.606 nan 8.190 nan 0.000 0.465 106 E N -0.023 120.152 120.200 -0.042 0.000 2.158 106 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 106 E C 1.608 178.162 176.600 -0.078 0.000 0.982 106 E CA 0.765 57.134 56.400 -0.052 0.000 0.823 106 E CB 0.033 29.709 29.700 -0.041 0.000 0.766 106 E HN 0.337 nan 8.360 nan 0.000 0.468 107 L N 0.581 121.758 121.223 -0.076 0.000 2.591 107 L HA -0.004 4.335 4.340 -0.001 0.000 0.228 107 L C 1.789 178.591 176.870 -0.113 0.000 1.133 107 L CA 0.856 55.634 54.840 -0.103 0.000 0.880 107 L CB 0.257 42.270 42.059 -0.076 0.000 1.033 107 L HN 0.014 nan 8.230 nan 0.000 0.450 108 Q N -0.920 118.826 119.800 -0.091 0.000 2.350 108 Q HA 0.049 4.389 4.340 -0.001 0.000 0.225 108 Q C 1.699 177.647 176.000 -0.087 0.000 0.878 108 Q CA 0.715 56.471 55.803 -0.078 0.000 0.935 108 Q CB 0.435 29.142 28.738 -0.050 0.000 1.099 108 Q HN 0.480 nan 8.270 nan 0.000 0.527 109 E N -0.032 120.112 120.200 -0.093 0.000 2.033 109 E HA -0.038 4.311 4.350 -0.001 0.000 0.189 109 E C 1.718 178.239 176.600 -0.132 0.000 0.979 109 E CA 0.864 57.213 56.400 -0.084 0.000 0.802 109 E CB 0.001 29.663 29.700 -0.064 0.000 0.763 109 E HN 0.285 nan 8.360 nan 0.000 0.449 110 L N 1.441 122.536 121.223 -0.214 0.000 2.079 110 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 110 L C 2.367 178.889 176.870 -0.581 0.000 1.081 110 L CA 1.047 55.644 54.840 -0.406 0.000 0.752 110 L CB -0.343 41.396 42.059 -0.532 0.000 0.896 110 L HN 0.192 nan 8.230 nan 0.000 0.433 111 N N 0.082 118.547 118.700 -0.392 0.000 2.069 111 N HA -0.230 4.510 4.740 -0.001 0.000 0.191 111 N C 1.462 176.926 175.510 -0.076 0.000 1.031 111 N CA 1.790 54.693 53.050 -0.245 0.000 0.852 111 N CB 0.004 38.411 38.487 -0.132 0.000 1.018 111 N HN 0.169 nan 8.380 nan 0.000 0.423 112 D N -0.532 119.832 120.400 -0.061 0.000 2.144 112 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 112 D C 1.948 178.271 176.300 0.038 0.000 0.984 112 D CA 0.694 54.691 54.000 -0.005 0.000 0.834 112 D CB -0.223 40.567 40.800 -0.015 0.000 0.955 112 D HN 0.246 nan 8.370 nan 0.000 0.465 113 R N 0.021 120.543 120.500 0.036 0.000 2.073 113 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 113 R C 2.001 178.465 176.300 0.273 0.000 1.134 113 R CA 1.068 57.242 56.100 0.122 0.000 0.952 113 R CB -0.803 29.567 30.300 0.116 0.000 0.850 113 R HN 0.050 nan 8.270 nan 0.000 0.433 114 F N 0.497 120.449 119.950 0.004 0.000 2.134 114 F HA 0.067 4.593 4.527 -0.001 0.000 0.299 114 F C 2.363 178.168 175.800 0.007 0.000 1.097 114 F CA 0.818 58.821 58.000 0.006 0.000 1.264 114 F CB -1.316 37.687 39.000 0.005 0.000 1.001 114 F HN 0.215 nan 8.300 nan 0.000 0.479 115 A N 0.444 123.389 122.820 0.208 0.000 1.877 115 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 115 A C 2.184 179.815 177.584 0.080 0.000 1.186 115 A CA 1.843 53.947 52.037 0.112 0.000 0.620 115 A CB -0.828 18.216 19.000 0.073 0.000 0.822 115 A HN 0.330 nan 8.150 nan 0.000 0.443 116 N N 0.191 118.937 118.700 0.076 0.000 2.166 116 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 116 N C 1.645 177.186 175.510 0.052 0.000 1.019 116 N CA 1.260 54.341 53.050 0.051 0.000 0.856 116 N CB -0.492 38.021 38.487 0.043 0.000 0.993 116 N HN 0.515 nan 8.380 nan 0.000 0.426 117 L N 0.604 121.867 121.223 0.066 0.000 2.093 117 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 117 L C 2.112 179.001 176.870 0.030 0.000 1.085 117 L CA 0.750 55.616 54.840 0.042 0.000 0.755 117 L CB -0.270 41.804 42.059 0.024 0.000 0.904 117 L HN 0.097 nan 8.230 nan 0.000 0.435 118 I N -0.451 120.139 120.570 0.034 0.000 2.353 118 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 118 I C 1.991 178.134 176.117 0.043 0.000 1.119 118 I CA 0.944 62.260 61.300 0.028 0.000 1.417 118 I CB -0.340 37.678 38.000 0.031 0.000 1.078 118 I HN 0.230 nan 8.210 nan 0.000 0.421 119 D N 1.004 121.433 120.400 0.048 0.000 2.117 119 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 119 D C 2.090 178.442 176.300 0.086 0.000 0.987 119 D CA 1.220 55.252 54.000 0.053 0.000 0.829 119 D CB -0.083 40.734 40.800 0.029 0.000 0.961 119 D HN 0.156 nan 8.370 nan 0.000 0.460 120 K N 0.366 120.813 120.400 0.079 0.000 2.057 120 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 120 K C 1.984 178.668 176.600 0.140 0.000 1.049 120 K CA 0.628 56.987 56.287 0.120 0.000 0.931 120 K CB -0.140 32.407 32.500 0.079 0.000 0.714 120 K HN -0.093 nan 8.250 nan 0.000 0.440 121 V N 1.394 121.355 119.914 0.079 0.000 2.343 121 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 121 V C 2.398 178.525 176.094 0.054 0.000 1.051 121 V CA 1.665 63.995 62.300 0.050 0.000 1.036 121 V CB -0.467 31.367 31.823 0.019 0.000 0.654 121 V HN 0.309 nan 8.190 nan 0.000 0.451 122 R N -0.583 119.962 120.500 0.074 0.000 2.070 122 R HA -0.144 4.196 4.340 -0.001 0.000 0.233 122 R C 2.151 178.512 176.300 0.101 0.000 1.137 122 R CA 1.798 57.941 56.100 0.072 0.000 0.945 122 R CB -1.386 28.961 30.300 0.078 0.000 0.845 122 R HN 0.538 nan 8.270 nan 0.000 0.430 123 F N 1.862 121.812 119.950 -0.000 0.000 2.091 123 F HA -0.182 4.345 4.527 0.000 0.000 0.299 123 F C 2.126 177.925 175.800 -0.001 0.000 1.103 123 F CA 1.474 59.474 58.000 0.000 0.000 1.228 123 F CB -0.485 38.516 39.000 0.001 0.000 0.984 123 F HN -0.099 nan 8.300 nan 0.000 0.477 124 L N -0.101 121.054 121.223 -0.114 0.000 2.093 124 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 124 L C 2.423 179.187 176.870 -0.177 0.000 1.085 124 L CA 1.509 56.215 54.840 -0.223 0.000 0.755 124 L CB -0.776 41.257 42.059 -0.042 0.000 0.904 124 L HN 0.196 nan 8.230 nan 0.000 0.435 125 E N -0.164 119.980 120.200 -0.093 0.000 2.077 125 E HA -0.296 4.054 4.350 -0.001 0.000 0.193 125 E C 2.131 178.674 176.600 -0.094 0.000 0.989 125 E CA 1.248 57.605 56.400 -0.072 0.000 0.800 125 E CB -0.078 29.601 29.700 -0.034 0.000 0.746 125 E HN 0.498 nan 8.360 nan 0.000 0.452 126 Q N 1.149 120.884 119.800 -0.108 0.000 2.079 126 Q HA -0.253 4.086 4.340 -0.001 0.000 0.200 126 Q C 2.281 178.187 176.000 -0.157 0.000 0.974 126 Q CA 1.571 57.312 55.803 -0.103 0.000 0.840 126 Q CB -0.008 28.690 28.738 -0.067 0.000 0.898 126 Q HN 0.241 nan 8.270 nan 0.000 0.430 127 Q N -0.127 119.501 119.800 -0.287 0.000 2.050 127 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 127 Q C 1.535 177.425 176.000 -0.184 0.000 0.980 127 Q CA 1.720 57.336 55.803 -0.312 0.000 0.840 127 Q CB 0.000 28.401 28.738 -0.563 0.000 0.898 127 Q HN 0.442 nan 8.270 nan 0.000 0.424 128 N N 0.568 119.173 118.700 -0.159 0.000 2.244 128 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 128 N C 1.400 176.865 175.510 -0.074 0.000 1.016 128 N CA 1.155 54.145 53.050 -0.100 0.000 0.866 128 N CB -0.054 38.384 38.487 -0.082 0.000 0.980 128 N HN 0.279 nan 8.380 nan 0.000 0.430 129 K N 0.461 120.816 120.400 -0.074 0.000 2.097 129 K HA 0.067 4.386 4.320 -0.001 0.000 0.205 129 K C 1.962 178.534 176.600 -0.048 0.000 1.050 129 K CA 0.611 56.867 56.287 -0.052 0.000 0.938 129 K CB 0.008 32.480 32.500 -0.046 0.000 0.718 129 K HN 0.154 nan 8.250 nan 0.000 0.442 130 I N 1.057 121.592 120.570 -0.059 0.000 2.252 130 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 130 I C 2.088 178.180 176.117 -0.043 0.000 1.102 130 I CA 1.135 62.406 61.300 -0.048 0.000 1.385 130 I CB -0.144 37.822 38.000 -0.057 0.000 1.064 130 I HN 0.117 nan 8.210 nan 0.000 0.414 131 L N -0.285 120.907 121.223 -0.052 0.000 2.046 131 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 131 L C 2.539 179.389 176.870 -0.032 0.000 1.077 131 L CA 0.928 55.743 54.840 -0.041 0.000 0.747 131 L CB -0.532 41.499 42.059 -0.048 0.000 0.896 131 L HN 0.261 nan 8.230 nan 0.000 0.432 132 L N 0.159 121.362 121.223 -0.034 0.000 2.046 132 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 132 L C 2.644 179.501 176.870 -0.022 0.000 1.077 132 L CA 1.944 56.769 54.840 -0.026 0.000 0.747 132 L CB -0.691 41.352 42.059 -0.027 0.000 0.896 132 L HN 0.157 nan 8.230 nan 0.000 0.432 133 A N -1.029 121.778 122.820 -0.023 0.000 1.902 133 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 133 A C 2.141 179.716 177.584 -0.016 0.000 1.181 133 A CA 1.592 53.618 52.037 -0.018 0.000 0.623 133 A CB -0.499 18.490 19.000 -0.018 0.000 0.818 133 A HN 0.497 nan 8.150 nan 0.000 0.443 134 E N 0.138 120.327 120.200 -0.017 0.000 2.077 134 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 134 E C 2.073 178.666 176.600 -0.012 0.000 0.989 134 E CA 0.962 57.353 56.400 -0.014 0.000 0.800 134 E CB -0.480 29.210 29.700 -0.015 0.000 0.746 134 E HN 0.681 nan 8.360 nan 0.000 0.452 135 L N 0.702 121.916 121.223 -0.014 0.000 2.083 135 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 135 L C 2.584 179.447 176.870 -0.011 0.000 1.083 135 L CA 1.206 56.038 54.840 -0.012 0.000 0.752 135 L CB -0.327 41.724 42.059 -0.014 0.000 0.899 135 L HN 0.092 nan 8.230 nan 0.000 0.433 136 E N -0.112 120.081 120.200 -0.011 0.000 2.077 136 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 136 E C 2.229 178.824 176.600 -0.008 0.000 0.989 136 E CA 1.246 57.640 56.400 -0.010 0.000 0.800 136 E CB 0.015 29.708 29.700 -0.011 0.000 0.746 136 E HN 0.274 nan 8.360 nan 0.000 0.452 137 Q N -0.283 119.512 119.800 -0.008 0.000 2.291 137 Q HA 0.031 4.370 4.340 -0.001 0.000 0.205 137 Q C 0.695 176.691 176.000 -0.006 0.000 0.970 137 Q CA 0.531 56.330 55.803 -0.007 0.000 0.876 137 Q CB 0.032 28.766 28.738 -0.007 0.000 0.935 137 Q HN 0.336 nan 8.270 nan 0.000 0.455 138 L N 0.000 121.219 121.223 -0.007 0.000 2.949 138 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 138 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 138 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502