============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 9 0.840 54.994 96.006 -44.643 -99.200 -91.000 PHE 28 1.000 80.991 85.354 -44.579 -99.200 -91.000 HIS 36 0.900 74.314 79.498 -45.868 -99.200 -91.000 HIS 37 0.900 77.745 83.328 -40.270 -99.200 -91.000 PHE 38 1.000 70.523 88.397 -41.847 -99.200 -91.000 HIS 42 0.900 74.118 89.953 -36.484 -99.200 -91.000 TYR 44 0.840 70.543 97.681 -38.183 -99.200 -91.000 PHE 49 1.000 54.322 104.796 -33.048 -99.200 -91.000 PHE 54 1.000 49.800 110.694 -30.747 -99.200 -91.000 PHE 58 1.000 45.393 109.939 -33.494 -99.200 -91.000 HIS 63 0.900 46.962 101.496 -27.935 -99.200 -91.000 TRP 83 1.040 55.061 88.230 -15.695 -99.200 -91.000 TRP6 83 1.020 56.773 88.496 -14.087 -99.200 -91.000 HIS 104 0.900 55.771 87.099 -42.757 -99.200 -91.000 TYR 109 0.840 62.477 91.960 -30.552 -99.200 -91.000 TRP 111 1.040 66.300 93.662 -39.659 -99.200 -91.000 TRP6 111 1.020 66.300 91.385 -40.266 -99.200 -91.000 PHE 125 1.000 64.822 74.102 -48.309 -99.200 -91.000 PHE 136 1.000 71.793 73.841 -35.803 -99.200 -91.000 PHE 138 1.000 73.585 65.090 -29.076 -99.200 -91.000 TRP 140 1.040 64.218 67.194 -33.944 -99.200 -91.000 TRP6 140 1.020 63.936 65.164 -35.135 -99.200 -91.000 PHE 150 1.000 66.104 73.708 -18.501 -99.200 -91.000 TYR 153 0.840 58.439 58.482 -27.709 -99.200 -91.000 TRP 158 1.040 65.683 59.470 -33.699 -99.200 -91.000 TRP6 158 1.020 63.595 60.336 -33.002 -99.200 -91.000 TRP 162 1.040 67.021 66.105 -39.939 -99.200 -91.000 TRP6 162 1.020 67.388 67.800 -38.326 -99.200 -91.000 TYR 182 0.840 55.436 80.569 -48.014 -99.200 -91.000 HIS 189 0.900 61.488 73.758 -38.411 -99.200 -91.000 PHE 191 1.000 69.707 75.344 -30.875 -99.200 -91.000 TYR 223 0.840 63.196 78.647 -28.823 -99.200 -91.000 HIS 227 0.900 74.994 74.203 -33.416 -99.200 -91.000 TRP 228 1.040 77.218 81.106 -34.618 -99.200 -91.000 TRP6 228 1.020 78.749 82.261 -36.003 -99.200 -91.000 TYR 234 0.840 72.886 93.014 -30.379 -99.200 -91.000 TYR 236 0.840 71.438 94.512 -25.573 -99.200 -91.000 TYR 242 0.840 53.078 79.449 -30.988 -99.200 -91.000 HIS 245 0.900 50.741 75.864 -34.928 -99.200 -91.000 HIS 246 0.900 49.732 85.100 -35.447 -99.200 -91.000 PHE 247 1.000 56.398 81.183 -33.230 -99.200 -91.000 PHE 273 1.000 58.114 85.257 -8.587 -99.200 -91.000 HIS 279 0.900 62.417 75.502 -26.031 -99.200 -91.000 PHE 280 1.000 65.682 71.707 -29.917 -99.200 -91.000 TYR 296 0.840 75.866 81.547 -25.854 -99.200 -91.000 TRP 307 1.040 51.777 84.717 -5.623 -99.200 -91.000 TRP6 307 1.020 53.239 84.069 -7.359 -99.200 -91.000 HIS 309 0.900 53.458 87.264 0.619 -99.200 -91.000 HIS 313 0.900 59.504 86.112 -3.181 -99.200 -91.000 TYR 335 0.840 51.804 103.479 -38.246 -99.200 -91.000 PHE 336 1.000 55.918 110.172 -33.128 -99.200 -91.000 HIS 341 0.900 49.087 115.685 -41.841 -99.200 -91.000 TYR 343 0.840 48.035 114.700 -31.729 -99.200 -91.000 TRP 346 1.040 41.464 113.161 -33.006 -99.200 -91.000 TRP6 346 1.020 40.034 111.348 -33.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkbD1 GLU 3003 HA 0.02 -0.05 0.15 -0.75 4.29 3.65 3dkbD1 GLU 3003 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.02 3dkbD1 GLU 3003 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 3dkbD1 GLU 3003 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 3dkbD1 GLU 3003 HG3 0.01 0.05 -0.38 -0.04 2.34 1.97 3dkbD1 GLN 3004 H 0.03 0.08 0.03 -0.55 8.47 8.06 3dkbD1 GLN 3004 HA 0.04 0.00 0.32 -0.75 4.36 3.97 3dkbD1 GLN 3004 HB2 0.01 0.01 0.17 -0.04 2.15 2.29 3dkbD1 GLN 3004 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 3dkbD1 GLN 3004 HG2 0.08 0.02 0.06 -0.04 2.40 2.52 3dkbD1 GLN 3004 HG3 0.05 -0.03 0.12 -0.04 2.39 2.48 3dkbD1 GLN 3004 HE21 0.20 -0.00 0.01 -0.04 6.97 7.14 3dkbD1 GLN 3004 HE22 0.10 -0.00 0.02 -0.04 7.69 7.77 3dkbD1 VAL 3005 H 0.02 0.12 0.26 -0.55 8.24 8.09 3dkbD1 VAL 3005 HA -0.01 0.08 0.54 -0.75 4.13 3.99 3dkbD1 VAL 3005 HB 0.01 0.16 0.13 -0.04 2.12 2.38 3dkbD1 VAL 3005 HG13 0.01 -0.02 0.17 -0.04 0.97 1.08 3dkbD1 VAL 3005 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.80 3dkbD1 LEU 3006 H -0.02 0.48 0.12 -0.55 8.37 8.40 3dkbD1 LEU 3006 HA -0.11 0.11 0.73 -0.75 4.35 4.32 3dkbD1 LEU 3006 HB2 -0.06 0.06 0.05 -0.04 1.64 1.65 3dkbD1 LEU 3006 HB3 0.00 0.04 0.00 -0.04 1.64 1.64 3dkbD1 LEU 3006 HG -0.08 -0.02 -0.25 -0.04 1.64 1.26 3dkbD1 LEU 3006 HD13 -0.28 -0.01 -0.13 -0.04 0.93 0.47 3dkbD1 LEU 3006 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.65 3dkbD1 PRO 3007 HA 0.01 -0.02 0.35 -0.51 4.44 4.27 3dkbD1 PRO 3007 HB2 0.10 0.06 -0.01 -0.04 2.28 2.39 3dkbD1 PRO 3007 HB3 -0.01 0.01 0.02 -0.04 2.02 2.01 3dkbD1 PRO 3007 HG2 -0.08 0.04 -0.03 -0.04 2.03 1.92 3dkbD1 PRO 3007 HG3 -0.10 0.01 -0.10 -0.04 2.03 1.79 3dkbD1 PRO 3007 HD2 -0.23 0.12 0.16 -0.04 3.68 3.70 3dkbD1 PRO 3007 HD3 -0.08 0.17 -0.02 -0.04 3.65 3.68 3dkbD1 GLN 3008 H -0.01 0.05 0.16 -0.55 8.47 8.12 3dkbD1 GLN 3008 HA 0.01 0.28 0.52 -0.75 4.36 4.41 3dkbD1 GLN 3008 HB2 -0.01 0.03 0.14 -0.04 2.15 2.26 3dkbD1 GLN 3008 HB3 -0.04 -0.13 0.11 -0.04 2.02 1.92 3dkbD1 GLN 3008 HG2 -0.03 -0.10 -0.04 -0.04 2.40 2.19 3dkbD1 GLN 3008 HG3 -0.02 0.32 0.22 -0.04 2.39 2.87 3dkbD1 GLN 3008 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 3dkbD1 GLN 3008 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 3dkbD1 ALA 3009 H -0.06 0.03 -0.18 -0.55 8.40 7.65 3dkbD1 ALA 3009 HA -0.11 0.30 0.84 -0.75 4.34 4.62 3dkbD1 ALA 3009 HB3 -0.32 -0.01 -0.01 -0.04 1.41 1.02 3dkbD1 LEU 3010 H -0.08 0.25 0.14 -0.55 8.37 8.13 3dkbD1 LEU 3010 HA 0.03 0.13 0.41 -0.75 4.35 4.16 3dkbD1 LEU 3010 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 3dkbD1 LEU 3010 HB3 0.08 -0.03 -0.09 -0.04 1.64 1.56 3dkbD1 LEU 3010 HG -0.26 0.03 0.00 -0.04 1.64 1.38 3dkbD1 LEU 3010 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.80 3dkbD1 LEU 3010 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3dkbD1 TYR 3011 H 0.05 0.13 -0.12 -0.55 8.29 7.80 3dkbD1 TYR 3011 HA 0.08 0.14 0.44 -0.75 4.56 4.46 3dkbD1 TYR 3011 HB2 0.05 -0.02 0.08 -0.04 3.06 3.13 3dkbD1 TYR 3011 HB3 0.06 0.26 0.09 -0.04 2.98 3.34 3dkbD1 TYR 3011 HD2 0.04 0.06 -0.18 -0.04 7.15 7.03 3dkbD1 TYR 3011 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 3dkbD1 LEU 3012 H -0.19 0.28 -0.47 -0.55 8.37 7.45 3dkbD1 LEU 3012 HA 0.06 0.07 0.48 -0.75 4.35 4.21 3dkbD1 LEU 3012 HB2 -0.07 0.15 0.06 -0.04 1.64 1.73 3dkbD1 LEU 3012 HB3 -0.04 0.05 0.05 -0.04 1.64 1.66 3dkbD1 LEU 3012 HG -0.61 -0.07 -0.03 -0.04 1.64 0.88 3dkbD1 LEU 3012 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.81 3dkbD1 LEU 3012 HD23 0.01 0.01 -0.04 -0.04 0.89 0.84 3dkbD1 SER 3013 H 0.13 0.32 -0.32 -0.55 8.46 8.04 3dkbD1 SER 3013 HA -0.04 0.10 0.37 -0.75 4.49 4.17 3dkbD1 SER 3013 HB2 -0.06 0.04 -0.07 -0.04 3.95 3.82 3dkbD1 SER 3013 HB3 0.09 0.03 0.10 -0.04 3.93 4.11 3dkbD1 ASN 3014 H 0.10 0.23 -0.85 -0.55 8.53 7.46 3dkbD1 ASN 3014 HA 0.04 0.11 0.47 -0.75 4.76 4.61 3dkbD1 ASN 3014 HB2 0.03 0.22 -0.05 -0.04 2.88 3.04 3dkbD1 ASN 3014 HB3 0.06 -0.01 0.01 -0.04 2.79 2.82 3dkbD1 ASN 3014 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 3dkbD1 ASN 3014 HD22 0.02 0.09 0.01 -0.04 7.74 7.83 3dkbD1 MET 3015 H 0.07 0.29 0.06 -0.55 8.47 8.34 3dkbD1 MET 3015 HA 0.15 0.17 0.50 -0.75 4.52 4.58 3dkbD1 MET 3015 HB2 0.06 0.02 0.09 -0.04 2.15 2.27 3dkbD1 MET 3015 HB3 0.09 0.01 0.09 -0.04 2.03 2.17 3dkbD1 MET 3015 HG2 0.21 0.01 0.06 -0.04 2.63 2.87 3dkbD1 MET 3015 HG3 0.08 0.13 0.14 -0.04 2.56 2.88 3dkbD1 MET 3015 HE3 0.13 -0.01 -0.00 -0.04 2.10 2.18 3dkbD1 ARG 3016 H 0.03 0.09 -0.29 -0.55 8.46 7.74 3dkbD1 ARG 3016 HA 0.01 0.12 0.45 -0.75 4.34 4.17 3dkbD1 ARG 3016 HB2 0.01 0.02 0.08 -0.04 1.90 1.98 3dkbD1 ARG 3016 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3dkbD1 ARG 3016 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 3dkbD1 ARG 3016 HG3 0.00 0.03 -0.00 -0.04 1.67 1.66 3dkbD1 ARG 3016 HD2 0.00 0.01 -0.16 -0.04 3.22 3.03 3dkbD1 ARG 3016 HD3 -0.00 -0.04 -0.44 -0.04 3.22 2.69 3dkbD1 LYS 3017 H 0.03 0.13 -0.12 -0.55 8.42 7.91 3dkbD1 LYS 3017 HA 0.00 0.09 0.42 -0.75 4.32 4.08 3dkbD1 LYS 3017 HB2 0.02 -0.02 0.08 -0.04 1.87 1.92 3dkbD1 LYS 3017 HB3 0.04 0.09 0.06 -0.04 1.79 1.94 3dkbD1 LYS 3017 HG2 0.02 -0.07 -0.17 -0.04 1.46 1.20 3dkbD1 LYS 3017 HG3 0.00 0.25 0.09 -0.04 1.46 1.76 3dkbD1 LYS 3017 HD2 0.04 -0.07 -0.33 -0.04 1.69 1.29 3dkbD1 LYS 3017 HD3 0.01 -0.15 -0.51 -0.04 1.68 1.00 3dkbD1 LYS 3017 HE2 0.01 0.06 -0.08 -0.04 2.99 2.94 3dkbD1 LYS 3017 HE3 0.02 -0.09 -0.05 -0.04 2.99 2.84 3dkbD1 ALA 3018 H 0.05 0.40 -0.24 -0.55 8.40 8.07 3dkbD1 ALA 3018 HA 0.01 0.03 0.38 -0.75 4.34 4.01 3dkbD1 ALA 3018 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 3dkbD1 VAL 3019 H -0.00 0.43 -0.35 -0.55 8.24 7.77 3dkbD1 VAL 3019 HA -0.04 -0.03 0.40 -0.75 4.13 3.70 3dkbD1 VAL 3019 HB -0.01 0.29 0.20 -0.04 2.12 2.55 3dkbD1 VAL 3019 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 3dkbD1 VAL 3019 HG23 -0.01 0.08 0.09 -0.04 0.95 1.07 3dkbD1 LYS 3020 H -0.02 0.34 -0.23 -0.55 8.42 7.96 3dkbD1 LYS 3020 HA -0.04 0.01 0.41 -0.75 4.32 3.94 3dkbD1 LYS 3020 HB2 -0.02 -0.02 0.22 -0.04 1.87 2.01 3dkbD1 LYS 3020 HB3 -0.03 0.13 0.20 -0.04 1.79 2.05 3dkbD1 LYS 3020 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.34 3dkbD1 LYS 3020 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 3dkbD1 LYS 3020 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3dkbD1 LYS 3020 HD3 -0.01 0.19 0.09 -0.04 1.68 1.90 3dkbD1 LYS 3020 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 3dkbD1 LYS 3020 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3dkbD1 ILE 3021 H -0.04 0.50 -0.06 -0.55 8.25 8.10 3dkbD1 ILE 3021 HA -0.11 0.04 0.47 -0.75 4.18 3.82 3dkbD1 ILE 3021 HB -0.04 0.05 0.19 -0.04 1.89 2.05 3dkbD1 ILE 3021 HG12 -0.05 -0.01 0.11 -0.04 1.49 1.49 3dkbD1 ILE 3021 HG13 -0.03 0.11 0.12 -0.04 1.21 1.37 3dkbD1 ILE 3021 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3dkbD1 ILE 3021 HD13 0.04 0.03 0.03 -0.04 0.88 0.93 3dkbD1 ARG 3022 H -0.08 0.65 -0.02 -0.55 8.46 8.46 3dkbD1 ARG 3022 HA -0.12 -0.05 0.35 -0.75 4.34 3.76 3dkbD1 ARG 3022 HB2 -0.07 0.13 0.03 -0.04 1.90 1.95 3dkbD1 ARG 3022 HB3 -0.07 -0.14 0.11 -0.04 1.80 1.67 3dkbD1 ARG 3022 HG2 -0.08 -0.08 0.09 -0.04 1.67 1.56 3dkbD1 ARG 3022 HG3 -0.09 0.31 0.00 -0.04 1.67 1.85 3dkbD1 ARG 3022 HD2 -0.08 -0.10 0.07 -0.04 3.22 3.07 3dkbD1 ARG 3022 HD3 -0.19 -0.05 -0.01 -0.04 3.22 2.93 3dkbD1 GLU 3023 H -0.08 0.30 -0.73 -0.55 8.60 7.54 3dkbD1 GLU 3023 HA -0.07 0.09 0.80 -0.75 4.29 4.35 3dkbD1 GLU 3023 HB2 -0.05 0.11 0.09 -0.04 2.09 2.20 3dkbD1 GLU 3023 HB3 -0.06 0.09 0.12 -0.04 1.99 2.11 3dkbD1 GLU 3023 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 3dkbD1 GLU 3023 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.23 3dkbD1 ARG 3024 H -0.11 0.45 0.08 -0.55 8.46 8.33 3dkbD1 ARG 3024 HA -0.09 0.04 0.46 -0.75 4.34 3.99 3dkbD1 ARG 3024 HB2 -0.13 0.08 0.16 -0.04 1.90 1.97 3dkbD1 ARG 3024 HB3 -0.08 -0.06 0.04 -0.04 1.80 1.65 3dkbD1 ARG 3024 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.56 3dkbD1 ARG 3024 HG3 -0.07 0.35 0.12 -0.04 1.67 2.03 3dkbD1 ARG 3024 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.10 3dkbD1 ARG 3024 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3dkbD1 THR 3025 H -0.19 0.38 -0.19 -0.55 8.28 7.73 3dkbD1 THR 3025 HA -0.17 -0.01 0.33 -0.75 4.39 3.78 3dkbD1 THR 3025 HB -0.19 0.12 0.03 -0.04 4.32 4.24 3dkbD1 THR 3025 HG23 0.02 -0.03 -0.23 -0.04 1.22 0.94 3dkbD1 PRO 3026 HA -0.17 0.05 0.46 -0.51 4.44 4.27 3dkbD1 PRO 3026 HB2 -0.10 0.05 -0.01 -0.04 2.28 2.18 3dkbD1 PRO 3026 HB3 -0.08 -0.04 0.08 -0.04 2.02 1.94 3dkbD1 PRO 3026 HG2 -0.10 0.13 0.03 -0.04 2.03 2.05 3dkbD1 PRO 3026 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 3dkbD1 PRO 3026 HD2 -0.12 0.09 -0.43 -0.04 3.68 3.19 3dkbD1 PRO 3026 HD3 -0.09 0.05 0.06 -0.04 3.65 3.63 3dkbD1 GLU 3027 H -0.14 0.29 -0.39 -0.55 8.60 7.80 3dkbD1 GLU 3027 HA -0.15 0.10 0.53 -0.75 4.29 4.02 3dkbD1 GLU 3027 HB2 -0.11 0.12 0.11 -0.04 2.09 2.16 3dkbD1 GLU 3027 HB3 -0.11 -0.05 0.11 -0.04 1.99 1.90 3dkbD1 GLU 3027 HG2 -0.10 -0.03 -0.01 -0.04 2.34 2.16 3dkbD1 GLU 3027 HG3 -0.09 0.13 0.06 -0.04 2.34 2.40 3dkbD1 ASP 3028 H -0.25 0.36 -0.39 -0.55 8.40 7.58 3dkbD1 ASP 3028 HA -0.18 0.09 0.64 -0.75 4.63 4.43 3dkbD1 ASP 3028 HB2 -0.13 0.15 0.09 -0.04 2.71 2.77 3dkbD1 ASP 3028 HB3 -0.28 0.11 0.10 -0.04 2.70 2.59 3dkbD1 ILE 3029 H -0.39 0.32 -0.41 -0.55 8.25 7.22 3dkbD1 ILE 3029 HA -0.55 0.11 0.75 -0.75 4.18 3.73 3dkbD1 ILE 3029 HB -0.33 0.16 0.12 -0.04 1.89 1.80 3dkbD1 ILE 3029 HG12 -0.91 0.01 -0.21 -0.04 1.49 0.33 3dkbD1 ILE 3029 HG13 -1.28 0.03 -0.12 -0.04 1.21 -0.21 3dkbD1 ILE 3029 HG23 -0.18 -0.03 -0.39 -0.04 0.93 0.29 3dkbD1 ILE 3029 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 3dkbD1 PHE 3030 H -0.12 0.84 0.38 -0.55 8.34 8.89 3dkbD1 PHE 3030 HA -0.15 0.03 0.64 -0.75 4.62 4.39 3dkbD1 PHE 3030 HB2 -0.23 0.06 0.13 -0.04 3.15 3.07 3dkbD1 PHE 3030 HB3 -0.64 -0.00 0.24 -0.04 3.06 2.61 3dkbD1 PHE 3030 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.18 3dkbD1 PHE 3030 HE2 0.05 -0.05 -0.01 -0.04 7.38 7.34 3dkbD1 PHE 3030 HZ 0.05 -0.04 0.00 -0.04 7.32 7.30 3dkbD1 LYS 3031 H -0.08 0.15 0.06 -0.55 8.42 8.00 3dkbD1 LYS 3031 HA 0.21 0.19 0.82 -0.75 4.32 4.79 3dkbD1 LYS 3031 HB2 -0.10 -0.05 0.17 -0.04 1.87 1.85 3dkbD1 LYS 3031 HB3 -0.46 0.01 0.07 -0.04 1.79 1.37 3dkbD1 LYS 3031 HG2 -0.42 -0.02 -0.13 -0.04 1.46 0.85 3dkbD1 LYS 3031 HG3 -0.22 0.12 -0.21 -0.04 1.46 1.11 3dkbD1 LYS 3031 HD2 -0.18 -0.04 -0.00 -0.04 1.69 1.43 3dkbD1 LYS 3031 HD3 -0.18 0.03 -0.01 -0.04 1.68 1.48 3dkbD1 LYS 3031 HE2 -0.17 0.10 0.05 -0.04 2.99 2.93 3dkbD1 LYS 3031 HE3 -0.11 -0.06 0.04 -0.04 2.99 2.82 3dkbD1 PRO 3032 HA 0.26 -0.06 0.45 -0.51 4.44 4.58 3dkbD1 PRO 3032 HB2 0.15 -0.19 0.09 -0.04 2.28 2.28 3dkbD1 PRO 3032 HB3 0.24 0.01 0.09 -0.04 2.02 2.32 3dkbD1 PRO 3032 HG2 0.24 0.30 -0.10 -0.04 2.03 2.43 3dkbD1 PRO 3032 HG3 0.32 0.05 -0.03 -0.04 2.03 2.33 3dkbD1 PRO 3032 HD2 0.38 0.37 -0.10 -0.04 3.68 4.29 3dkbD1 PRO 3032 HD3 0.64 -0.02 -0.27 -0.04 3.65 3.96 3dkbD1 THR 3033 H 0.14 0.11 0.23 -0.55 8.28 8.21 3dkbD1 THR 3033 HA 0.11 0.28 0.61 -0.75 4.39 4.64 3dkbD1 THR 3033 HB 0.07 -0.08 0.13 -0.04 4.32 4.40 3dkbD1 THR 3033 HG23 0.05 0.00 0.14 -0.04 1.22 1.38 3dkbD1 ASN 3034 H 0.09 -0.06 -0.70 -0.55 8.53 7.31 3dkbD1 ASN 3034 HA 0.04 0.08 0.46 -0.75 4.76 4.59 3dkbD1 ASN 3034 HB2 0.07 -0.03 0.09 -0.04 2.88 2.96 3dkbD1 ASN 3034 HB3 0.03 -0.17 0.15 -0.04 2.79 2.75 3dkbD1 ASN 3034 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 3dkbD1 ASN 3034 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 3dkbD1 GLY 3035 H 0.02 0.06 0.04 -0.55 8.43 8.00 3dkbD1 GLY 3035 HA2 -0.01 0.10 0.44 -0.51 4.01 4.04 3dkbD1 GLY 3035 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.77 3dkbD1 ILE 3036 H -0.03 -0.03 0.16 -0.55 8.25 7.80 3dkbD1 ILE 3036 HA -0.08 0.03 0.51 -0.75 4.18 3.88 3dkbD1 ILE 3036 HB -0.21 -0.07 0.15 -0.04 1.89 1.72 3dkbD1 ILE 3036 HG12 -0.76 0.03 0.05 -0.04 1.49 0.77 3dkbD1 ILE 3036 HG13 -0.14 0.15 0.08 -0.04 1.21 1.26 3dkbD1 ILE 3036 HG23 0.02 0.02 0.01 -0.04 0.93 0.94 3dkbD1 ILE 3036 HD13 -0.58 -0.00 0.10 -0.04 0.88 0.36 3dkbD1 ILE 3037 H 0.07 0.04 0.17 -0.55 8.25 7.98 3dkbD1 ILE 3037 HA -0.00 0.09 0.42 -0.75 4.18 3.93 3dkbD1 ILE 3037 HB 0.19 -0.02 0.11 -0.04 1.89 2.13 3dkbD1 ILE 3037 HG12 0.40 -0.09 -0.02 -0.04 1.49 1.74 3dkbD1 ILE 3037 HG13 0.50 0.25 -0.40 -0.04 1.21 1.52 3dkbD1 ILE 3037 HG23 0.32 -0.03 0.06 -0.04 0.93 1.24 3dkbD1 ILE 3037 HD13 0.41 -0.01 -0.24 -0.04 0.88 1.00 3dkbD1 HIS 3038 H -0.05 0.01 0.15 -0.55 8.41 7.97 3dkbD1 HIS 3038 HA 0.16 0.25 0.66 -0.75 4.63 4.94 3dkbD1 HIS 3038 HB2 0.12 -0.08 0.08 -0.04 3.26 3.34 3dkbD1 HIS 3038 HB3 0.06 0.03 0.01 -0.04 3.20 3.26 3dkbD1 HIS 3038 HD2 0.06 -0.07 -0.13 -0.04 6.97 6.78 3dkbD1 HIS 3038 HE1 0.06 0.12 -0.35 -0.04 7.75 7.53 3dkbD1 HIS 3039 H -0.14 0.47 0.41 -0.55 8.41 8.60 3dkbD1 HIS 3039 HA 0.29 0.23 0.82 -0.75 4.63 5.22 3dkbD1 HIS 3039 HB2 0.06 0.09 0.09 -0.04 3.26 3.47 3dkbD1 HIS 3039 HB3 0.30 0.04 -0.07 -0.04 3.20 3.43 3dkbD1 HIS 3039 HD2 0.08 0.14 -0.10 -0.04 6.97 7.04 3dkbD1 HIS 3039 HE1 0.08 -0.11 -0.00 -0.04 7.75 7.67 3dkbD1 PHE 3040 H 0.56 0.39 0.26 -0.55 8.34 9.00 3dkbD1 PHE 3040 HA 0.01 0.14 0.67 -0.75 4.62 4.69 3dkbD1 PHE 3040 HB2 0.20 0.16 0.14 -0.04 3.15 3.61 3dkbD1 PHE 3040 HB3 -0.28 -0.29 0.02 -0.04 3.06 2.47 3dkbD1 PHE 3040 HD2 0.05 -0.06 -0.04 -0.04 7.28 7.18 3dkbD1 PHE 3040 HE2 -0.09 -0.04 -0.10 -0.04 7.38 7.11 3dkbD1 PHE 3040 HZ -0.02 -0.11 -0.19 -0.04 7.32 6.96 3dkbD1 LYS 3041 H -0.10 0.36 0.38 -0.55 8.42 8.50 3dkbD1 LYS 3041 HA 0.11 0.20 0.74 -0.75 4.32 4.62 3dkbD1 LYS 3041 HB2 -0.05 -0.07 0.24 -0.04 1.87 1.94 3dkbD1 LYS 3041 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 3dkbD1 LYS 3041 HG2 0.27 -0.02 0.03 -0.04 1.46 1.70 3dkbD1 LYS 3041 HG3 0.07 0.09 0.03 -0.04 1.46 1.61 3dkbD1 LYS 3041 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.47 3dkbD1 LYS 3041 HD3 -0.10 0.06 -0.02 -0.04 1.68 1.59 3dkbD1 LYS 3041 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 3dkbD1 LYS 3041 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 3dkbD1 THR 3042 H -0.20 -0.17 0.21 -0.55 8.28 7.58 3dkbD1 THR 3042 HA -0.31 0.30 0.66 -0.75 4.39 4.29 3dkbD1 THR 3042 HB -0.19 0.00 0.01 -0.04 4.32 4.10 3dkbD1 THR 3042 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.08 3dkbD1 MET 3043 H -0.07 -0.01 0.18 -0.55 8.47 8.03 3dkbD1 MET 3043 HA -0.41 0.15 0.50 -0.75 4.52 4.01 3dkbD1 MET 3043 HB2 0.38 0.00 0.07 -0.04 2.15 2.56 3dkbD1 MET 3043 HB3 0.15 0.04 0.06 -0.04 2.03 2.24 3dkbD1 MET 3043 HG2 0.05 0.04 0.00 -0.04 2.63 2.68 3dkbD1 MET 3043 HG3 0.01 -0.06 0.09 -0.04 2.56 2.56 3dkbD1 MET 3043 HE3 -0.26 0.00 0.00 -0.04 2.10 1.80 3dkbD1 HIS 3044 H -0.36 0.05 -0.32 -0.55 8.41 7.23 3dkbD1 HIS 3044 HA -0.06 0.05 0.39 -0.75 4.63 4.25 3dkbD1 HIS 3044 HB2 -0.08 0.20 0.07 -0.04 3.26 3.41 3dkbD1 HIS 3044 HB3 -0.06 -0.14 0.09 -0.04 3.20 3.04 3dkbD1 HIS 3044 HD2 0.11 -0.07 -0.03 -0.04 6.97 6.93 3dkbD1 HIS 3044 HE1 -0.10 0.03 -0.14 -0.04 7.75 7.50 3dkbD1 ARG 3045 H -0.09 0.22 -0.60 -0.55 8.46 7.43 3dkbD1 ARG 3045 HA -0.93 0.15 0.53 -0.75 4.34 3.34 3dkbD1 ARG 3045 HB2 -0.23 -0.02 0.03 -0.04 1.90 1.64 3dkbD1 ARG 3045 HB3 -0.36 0.08 0.04 -0.04 1.80 1.52 3dkbD1 ARG 3045 HG2 -0.33 -0.04 0.09 -0.04 1.67 1.35 3dkbD1 ARG 3045 HG3 -1.62 0.00 0.10 -0.04 1.67 0.11 3dkbD1 ARG 3045 HD2 -0.11 -0.04 0.03 -0.04 3.22 3.06 3dkbD1 ARG 3045 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 3dkbD1 TYR 3046 H -0.00 0.32 -0.39 -0.55 8.29 7.67 3dkbD1 TYR 3046 HA 0.02 0.04 0.59 -0.75 4.56 4.46 3dkbD1 TYR 3046 HB2 0.31 0.14 0.12 -0.04 3.06 3.59 3dkbD1 TYR 3046 HB3 0.15 0.12 0.03 -0.04 2.98 3.25 3dkbD1 TYR 3046 HD2 0.21 0.03 -0.02 -0.04 7.15 7.34 3dkbD1 TYR 3046 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 3dkbD1 THR 3047 H 0.12 0.06 0.20 -0.55 8.28 8.12 3dkbD1 THR 3047 HA -0.11 0.19 0.78 -0.75 4.39 4.49 3dkbD1 THR 3047 HB -0.01 0.01 -0.14 -0.04 4.32 4.13 3dkbD1 THR 3047 HG23 -0.15 -0.02 -0.25 -0.04 1.22 0.76 3dkbD1 LEU 3048 H -0.29 0.60 0.30 -0.55 8.37 8.44 3dkbD1 LEU 3048 HA -0.09 0.04 1.07 -0.75 4.35 4.62 3dkbD1 LEU 3048 HB2 -0.06 -0.15 0.06 -0.04 1.64 1.46 3dkbD1 LEU 3048 HB3 -0.09 0.10 -0.16 -0.04 1.64 1.45 3dkbD1 LEU 3048 HG -0.18 0.20 -0.06 -0.04 1.64 1.56 3dkbD1 LEU 3048 HD13 -0.13 -0.00 -0.62 -0.04 0.93 0.13 3dkbD1 LEU 3048 HD23 -0.02 -0.06 -0.11 -0.04 0.89 0.66 3dkbD1 GLU 3049 H -0.08 0.17 0.20 -0.55 8.60 8.34 3dkbD1 GLU 3049 HA -0.16 0.23 0.88 -0.75 4.29 4.50 3dkbD1 GLU 3049 HB2 -0.07 -0.10 -0.01 -0.04 2.09 1.87 3dkbD1 GLU 3049 HB3 -0.09 0.15 -0.20 -0.04 1.99 1.80 3dkbD1 GLU 3049 HG2 -0.12 0.19 -0.25 -0.04 2.34 2.12 3dkbD1 GLU 3049 HG3 -0.09 -0.18 -0.21 -0.04 2.34 1.82 3dkbD1 MET 3050 H -0.16 0.49 0.15 -0.55 8.47 8.41 3dkbD1 MET 3050 HA -0.26 0.03 0.61 -0.75 4.52 4.14 3dkbD1 MET 3050 HB2 -0.24 0.09 0.02 -0.04 2.15 1.98 3dkbD1 MET 3050 HB3 -0.50 0.04 0.02 -0.04 2.03 1.55 3dkbD1 MET 3050 HG2 -0.20 0.04 -0.08 -0.04 2.63 2.34 3dkbD1 MET 3050 HG3 -0.27 0.01 -0.09 -0.04 2.56 2.17 3dkbD1 MET 3050 HE3 -0.60 0.00 -0.04 -0.04 2.10 1.42 3dkbD1 PHE 3051 H -1.08 0.10 0.14 -0.55 8.34 6.95 3dkbD1 PHE 3051 HA -0.16 0.10 0.63 -0.75 4.62 4.43 3dkbD1 PHE 3051 HB2 -0.36 0.06 0.03 -0.04 3.15 2.84 3dkbD1 PHE 3051 HB3 -0.36 0.04 0.06 -0.04 3.06 2.76 3dkbD1 PHE 3051 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.10 3dkbD1 PHE 3051 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 3dkbD1 PHE 3051 HZ -0.05 0.03 -0.09 -0.04 7.32 7.18 3dkbD1 ARG 3052 H 0.04 0.15 0.16 -0.55 8.46 8.25 3dkbD1 ARG 3052 HA 0.02 0.10 0.59 -0.75 4.34 4.30 3dkbD1 ARG 3052 HB2 0.03 0.02 0.20 -0.04 1.90 2.10 3dkbD1 ARG 3052 HB3 0.09 0.01 -0.02 -0.04 1.80 1.84 3dkbD1 ARG 3052 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 3dkbD1 ARG 3052 HG3 0.03 0.00 0.05 -0.04 1.67 1.71 3dkbD1 ARG 3052 HD2 -0.02 0.06 -0.07 -0.04 3.22 3.15 3dkbD1 ARG 3052 HD3 -0.01 -0.30 0.11 -0.04 3.22 2.98 3dkbD1 THR 3053 H 0.08 0.20 0.19 -0.55 8.28 8.21 3dkbD1 THR 3053 HA 0.18 0.25 0.87 -0.75 4.39 4.93 3dkbD1 THR 3053 HB -0.16 0.00 0.15 -0.04 4.32 4.27 3dkbD1 THR 3053 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 3dkbD1 CYS 3054 H 0.11 0.05 -0.03 -0.55 8.50 8.07 3dkbD1 CYS 3054 HA 0.09 0.15 0.43 -0.75 4.58 4.49 3dkbD1 CYS 3054 HB2 0.06 -0.08 0.08 -0.04 2.97 2.99 3dkbD1 CYS 3054 HB3 0.06 0.06 0.13 -0.04 2.97 3.18 3dkbD1 GLN 3055 H 0.27 0.03 -1.20 -0.55 8.47 7.01 3dkbD1 GLN 3055 HA 0.03 0.19 0.74 -0.75 4.36 4.56 3dkbD1 GLN 3055 HB2 -0.08 0.01 0.10 -0.04 2.15 2.14 3dkbD1 GLN 3055 HB3 0.05 -0.05 -0.08 -0.04 2.02 1.90 3dkbD1 GLN 3055 HG2 0.30 0.04 -0.19 -0.04 2.40 2.52 3dkbD1 GLN 3055 HG3 0.25 0.03 -0.25 -0.04 2.39 2.38 3dkbD1 GLN 3055 HE21 0.16 -0.05 0.02 -0.04 6.97 7.06 3dkbD1 GLN 3055 HE22 0.20 0.12 0.09 -0.04 7.69 8.05 3dkbD1 PHE 3056 H 0.28 0.43 -0.06 -0.55 8.34 8.44 3dkbD1 PHE 3056 HA -0.12 0.18 0.92 -0.75 4.62 4.85 3dkbD1 PHE 3056 HB2 -0.03 0.11 0.08 -0.04 3.15 3.27 3dkbD1 PHE 3056 HB3 -0.20 -0.07 0.04 -0.04 3.06 2.80 3dkbD1 PHE 3056 HD2 -0.73 -0.12 -0.09 -0.04 7.28 6.30 3dkbD1 PHE 3056 HE2 -0.35 0.10 -0.11 -0.04 7.38 6.98 3dkbD1 PHE 3056 HZ -0.26 -0.00 -0.11 -0.04 7.32 6.91 3dkbD1 CYS 3057 H 0.17 0.11 0.13 -0.55 8.50 8.37 3dkbD1 CYS 3057 HA 0.12 0.16 0.40 -0.75 4.58 4.51 3dkbD1 CYS 3057 HB2 0.25 -0.10 0.03 -0.04 2.97 3.11 3dkbD1 CYS 3057 HB3 0.20 0.11 0.13 -0.04 2.97 3.36 3dkbD1 PRO 3058 HA 0.05 0.10 0.45 -0.51 4.44 4.54 3dkbD1 PRO 3058 HB2 0.09 -0.03 0.14 -0.04 2.28 2.44 3dkbD1 PRO 3058 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 3dkbD1 PRO 3058 HG2 0.07 0.07 0.11 -0.04 2.03 2.24 3dkbD1 PRO 3058 HG3 0.07 0.11 0.11 -0.04 2.03 2.28 3dkbD1 PRO 3058 HD2 0.13 0.09 0.23 -0.04 3.68 4.08 3dkbD1 PRO 3058 HD3 0.10 0.20 0.24 -0.04 3.65 4.15 3dkbD1 GLN 3059 H 0.16 0.18 -0.03 -0.55 8.47 8.23 3dkbD1 GLN 3059 HA 0.09 0.08 0.34 -0.75 4.36 4.12 3dkbD1 GLN 3059 HB2 0.54 -0.03 0.04 -0.04 2.15 2.66 3dkbD1 GLN 3059 HB3 0.48 0.06 -0.02 -0.04 2.02 2.49 3dkbD1 GLN 3059 HG2 0.18 0.02 0.05 -0.04 2.40 2.61 3dkbD1 GLN 3059 HG3 0.22 -0.03 0.07 -0.04 2.39 2.61 3dkbD1 GLN 3059 HE21 0.12 0.03 0.01 -0.04 6.97 7.09 3dkbD1 GLN 3059 HE22 0.14 -0.01 0.02 -0.04 7.69 7.80 3dkbD1 PHE 3060 H -0.02 0.09 -0.58 -0.55 8.34 7.27 3dkbD1 PHE 3060 HA -0.75 0.10 0.55 -0.75 4.62 3.77 3dkbD1 PHE 3060 HB2 -1.28 -0.03 0.02 -0.04 3.15 1.81 3dkbD1 PHE 3060 HB3 -0.29 0.13 0.04 -0.04 3.06 2.90 3dkbD1 PHE 3060 HD2 -1.07 0.02 -0.19 -0.04 7.28 5.99 3dkbD1 PHE 3060 HE2 -0.27 0.04 -0.18 -0.04 7.38 6.93 3dkbD1 PHE 3060 HZ -0.04 0.06 -0.03 -0.04 7.32 7.27 3dkbD1 ARG 3061 H 0.03 0.71 0.05 -0.55 8.46 8.71 3dkbD1 ARG 3061 HA -0.18 -0.02 0.39 -0.75 4.34 3.78 3dkbD1 ARG 3061 HB2 0.01 0.16 -0.01 -0.04 1.90 2.02 3dkbD1 ARG 3061 HB3 -0.03 0.08 0.18 -0.04 1.80 1.99 3dkbD1 ARG 3061 HG2 -0.27 -0.02 -0.27 -0.04 1.67 1.07 3dkbD1 ARG 3061 HG3 -0.26 -0.11 -0.10 -0.04 1.67 1.16 3dkbD1 ARG 3061 HD2 0.05 0.01 -0.08 -0.04 3.22 3.15 3dkbD1 ARG 3061 HD3 0.03 0.00 -0.03 -0.04 3.22 3.19 3dkbD1 GLU 3062 H -0.12 0.52 -0.35 -0.55 8.60 8.10 3dkbD1 GLU 3062 HA -0.09 -0.01 0.38 -0.75 4.29 3.83 3dkbD1 GLU 3062 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.07 3dkbD1 GLU 3062 HB3 -0.05 0.16 0.02 -0.04 1.99 2.08 3dkbD1 GLU 3062 HG2 -0.02 0.02 -0.21 -0.04 2.34 2.09 3dkbD1 GLU 3062 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 3dkbD1 ILE 3063 H -0.30 0.28 -0.28 -0.55 8.25 7.40 3dkbD1 ILE 3063 HA -0.16 0.02 0.41 -0.75 4.18 3.69 3dkbD1 ILE 3063 HB -0.82 0.16 0.19 -0.04 1.89 1.38 3dkbD1 ILE 3063 HG12 -0.19 -0.05 0.09 -0.04 1.49 1.30 3dkbD1 ILE 3063 HG13 -0.38 0.31 0.33 -0.04 1.21 1.43 3dkbD1 ILE 3063 HG23 -0.33 -0.01 -0.10 -0.04 0.93 0.45 3dkbD1 ILE 3063 HD13 -0.77 -0.04 -0.00 -0.04 0.88 0.03 3dkbD1 ILE 3064 H -0.37 0.42 -0.18 -0.55 8.25 7.58 3dkbD1 ILE 3064 HA -0.08 0.08 0.45 -0.75 4.18 3.88 3dkbD1 ILE 3064 HB -0.24 0.09 0.15 -0.04 1.89 1.85 3dkbD1 ILE 3064 HG12 -0.22 -0.02 -0.01 -0.04 1.49 1.19 3dkbD1 ILE 3064 HG13 -0.50 0.20 0.05 -0.04 1.21 0.92 3dkbD1 ILE 3064 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.90 3dkbD1 ILE 3064 HD13 -0.20 -0.02 -0.04 -0.04 0.88 0.58 3dkbD1 HIS 3065 H -0.20 0.49 0.00 -0.55 8.41 8.16 3dkbD1 HIS 3065 HA -0.09 -0.06 0.36 -0.75 4.63 4.09 3dkbD1 HIS 3065 HB2 -0.06 0.08 0.14 -0.04 3.26 3.38 3dkbD1 HIS 3065 HB3 -0.05 -0.04 -0.05 -0.04 3.20 3.02 3dkbD1 HIS 3065 HD2 -0.10 -0.05 -0.04 -0.04 6.97 6.73 3dkbD1 HIS 3065 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 3dkbD1 LYS 3066 H 0.01 0.62 -0.22 -0.55 8.42 8.27 3dkbD1 LYS 3066 HA 0.00 -0.04 0.44 -0.75 4.32 3.97 3dkbD1 LYS 3066 HB2 -0.03 0.25 0.18 -0.04 1.87 2.23 3dkbD1 LYS 3066 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.74 3dkbD1 LYS 3066 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 3dkbD1 LYS 3066 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 3dkbD1 LYS 3066 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 3dkbD1 LYS 3066 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3dkbD1 LYS 3066 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3dkbD1 LYS 3066 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 3dkbD1 ALA 3067 H -0.02 0.28 -0.40 -0.55 8.40 7.72 3dkbD1 ALA 3067 HA -0.01 -0.00 0.53 -0.75 4.34 4.11 3dkbD1 ALA 3067 HB3 0.03 0.05 0.13 -0.04 1.41 1.57 3dkbD1 LEU 3068 H -0.03 0.43 0.13 -0.55 8.37 8.35 3dkbD1 LEU 3068 HA -0.08 0.30 0.73 -0.75 4.35 4.54 3dkbD1 LEU 3068 HB2 -0.13 0.00 0.04 -0.04 1.64 1.51 3dkbD1 LEU 3068 HB3 -0.19 -0.11 -0.03 -0.04 1.64 1.27 3dkbD1 LEU 3068 HG -0.18 0.12 -0.09 -0.04 1.64 1.44 3dkbD1 LEU 3068 HD13 -0.53 -0.03 -0.08 -0.04 0.93 0.25 3dkbD1 LEU 3068 HD23 -0.42 0.02 -0.29 -0.04 0.89 0.15 3dkbD1 ILE 3069 H -0.04 0.38 0.03 -0.55 8.25 8.07 3dkbD1 ILE 3069 HA -0.06 0.21 0.99 -0.75 4.18 4.57 3dkbD1 ILE 3069 HB -0.08 0.13 0.08 -0.04 1.89 1.99 3dkbD1 ILE 3069 HG12 -0.13 0.03 -0.16 -0.04 1.49 1.20 3dkbD1 ILE 3069 HG13 -0.09 -0.09 -0.08 -0.04 1.21 0.90 3dkbD1 ILE 3069 HG23 -0.09 0.00 -0.25 -0.04 0.93 0.55 3dkbD1 ILE 3069 HD13 -0.25 -0.02 -0.04 -0.04 0.88 0.52 3dkbD1 ASP 3070 H -0.03 0.64 0.12 -0.55 8.40 8.59 3dkbD1 ASP 3070 HA -0.01 0.12 0.57 -0.75 4.63 4.55 3dkbD1 ASP 3070 HB2 0.04 0.09 -0.14 -0.04 2.71 2.66 3dkbD1 ASP 3070 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 3dkbD1 ARG 3071 H -0.03 0.48 0.09 -0.55 8.46 8.46 3dkbD1 ARG 3071 HA -0.04 0.06 0.32 -0.75 4.34 3.92 3dkbD1 ARG 3071 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 3dkbD1 ARG 3071 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.76 3dkbD1 ARG 3071 HG2 -0.04 -0.03 -0.08 -0.04 1.67 1.48 3dkbD1 ARG 3071 HG3 -0.02 0.25 0.09 -0.04 1.67 1.95 3dkbD1 ARG 3071 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3dkbD1 ARG 3071 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 3dkbD1 ASN 3072 H -0.02 0.11 -0.21 -0.55 8.53 7.86 3dkbD1 ASN 3072 HA -0.02 0.12 0.42 -0.75 4.76 4.52 3dkbD1 ASN 3072 HB2 -0.04 0.02 -0.05 -0.04 2.88 2.77 3dkbD1 ASN 3072 HB3 -0.03 0.08 0.06 -0.04 2.79 2.86 3dkbD1 ASN 3072 HD21 -0.06 0.06 0.02 -0.04 7.03 7.01 3dkbD1 ASN 3072 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.63 3dkbD1 ILE 3073 H -0.01 0.13 -0.14 -0.55 8.25 7.68 3dkbD1 ILE 3073 HA -0.02 0.05 0.39 -0.75 4.18 3.85 3dkbD1 ILE 3073 HB 0.01 0.09 -0.05 -0.04 1.89 1.90 3dkbD1 ILE 3073 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 3dkbD1 ILE 3073 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.12 3dkbD1 ILE 3073 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 3dkbD1 ILE 3073 HD13 0.17 0.02 -0.18 -0.04 0.88 0.85 3dkbD1 GLN 3074 H -0.02 0.43 -0.27 -0.55 8.47 8.06 3dkbD1 GLN 3074 HA -0.02 0.04 0.34 -0.75 4.36 3.96 3dkbD1 GLN 3074 HB2 -0.04 0.06 0.13 -0.04 2.15 2.26 3dkbD1 GLN 3074 HB3 -0.05 0.03 -0.08 -0.04 2.02 1.88 3dkbD1 GLN 3074 HG2 -0.04 0.00 0.05 -0.04 2.40 2.37 3dkbD1 GLN 3074 HG3 -0.08 0.00 -0.05 -0.04 2.39 2.22 3dkbD1 GLN 3074 HE21 -0.05 0.09 -0.02 -0.04 6.97 6.96 3dkbD1 GLN 3074 HE22 -0.05 0.01 -0.08 -0.04 7.69 7.53 3dkbD1 ALA 3075 H -0.02 0.59 -0.10 -0.55 8.40 8.32 3dkbD1 ALA 3075 HA -0.01 0.03 0.37 -0.75 4.34 3.97 3dkbD1 ALA 3075 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3dkbD1 THR 3076 H -0.01 0.53 -0.13 -0.55 8.28 8.12 3dkbD1 THR 3076 HA -0.01 0.01 0.35 -0.75 4.39 3.99 3dkbD1 THR 3076 HB -0.02 0.01 0.13 -0.04 4.32 4.40 3dkbD1 THR 3076 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 3dkbD1 LEU 3077 H -0.00 0.68 -0.08 -0.55 8.37 8.42 3dkbD1 LEU 3077 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 3dkbD1 LEU 3077 HB2 0.01 0.15 0.03 -0.04 1.64 1.79 3dkbD1 LEU 3077 HB3 0.04 -0.04 -0.17 -0.04 1.64 1.43 3dkbD1 LEU 3077 HG 0.00 -0.03 -0.07 -0.04 1.64 1.51 3dkbD1 LEU 3077 HD13 0.04 0.04 -0.12 -0.04 0.93 0.84 3dkbD1 LEU 3077 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.61 3dkbD1 GLU 3078 H 0.01 0.53 -0.29 -0.55 8.60 8.30 3dkbD1 GLU 3078 HA 0.05 0.12 0.59 -0.75 4.29 4.30 3dkbD1 GLU 3078 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 3dkbD1 GLU 3078 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.91 3dkbD1 GLU 3078 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.19 3dkbD1 GLU 3078 HG3 -0.01 0.10 0.00 -0.04 2.34 2.39 3dkbD1 SER 3079 H 0.01 0.75 0.03 -0.55 8.46 8.71 3dkbD1 SER 3079 HA 0.01 0.02 0.40 -0.75 4.49 4.17 3dkbD1 SER 3079 HB2 0.00 0.08 0.14 -0.04 3.95 4.13 3dkbD1 SER 3079 HB3 0.00 -0.08 0.05 -0.04 3.93 3.86 3dkbD1 GLN 3080 H 0.02 0.32 -0.33 -0.55 8.47 7.93 3dkbD1 GLN 3080 HA 0.00 0.16 0.77 -0.75 4.36 4.53 3dkbD1 GLN 3080 HB2 -0.00 -0.04 0.21 -0.04 2.15 2.27 3dkbD1 GLN 3080 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 3dkbD1 GLN 3080 HG2 0.02 0.40 0.15 -0.04 2.40 2.92 3dkbD1 GLN 3080 HG3 0.02 0.00 -0.01 -0.04 2.39 2.37 3dkbD1 GLN 3080 HE21 -0.00 -0.11 -0.02 -0.04 6.97 6.80 3dkbD1 GLN 3080 HE22 0.00 0.26 -0.31 -0.04 7.69 7.60 3dkbD1 LYS 3081 H 0.04 0.45 -0.56 -0.55 8.42 7.80 3dkbD1 LYS 3081 HA 0.12 0.16 0.35 -0.75 4.32 4.20 3dkbD1 LYS 3081 HB2 -0.10 0.13 0.08 -0.04 1.87 1.94 3dkbD1 LYS 3081 HB3 -0.04 -0.07 0.20 -0.04 1.79 1.84 3dkbD1 LYS 3081 HG2 -0.00 -0.03 -0.30 -0.04 1.46 1.09 3dkbD1 LYS 3081 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 3dkbD1 LYS 3081 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.66 3dkbD1 LYS 3081 HD3 0.03 0.12 0.06 -0.04 1.68 1.84 3dkbD1 LYS 3081 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 3dkbD1 LYS 3081 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 3dkbD1 LYS 3082 H 0.09 0.33 -0.25 -0.55 8.42 8.04 3dkbD1 LYS 3082 HA 0.13 0.06 0.68 -0.75 4.32 4.43 3dkbD1 LYS 3082 HB2 0.04 -0.03 0.01 -0.04 1.87 1.86 3dkbD1 LYS 3082 HB3 0.08 0.01 0.02 -0.04 1.79 1.86 3dkbD1 LYS 3082 HG2 0.05 0.18 -0.01 -0.04 1.46 1.64 3dkbD1 LYS 3082 HG3 0.10 -0.07 0.10 -0.04 1.46 1.55 3dkbD1 LYS 3082 HD2 0.01 -0.02 0.05 -0.04 1.69 1.70 3dkbD1 LYS 3082 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 3dkbD1 LYS 3082 HE2 0.01 -0.09 0.00 -0.04 2.99 2.87 3dkbD1 LYS 3082 HE3 0.03 0.32 0.09 -0.04 2.99 3.39 3dkbD1 LEU 3083 H 0.18 0.33 0.03 -0.55 8.37 8.36 3dkbD1 LEU 3083 HA 0.08 0.17 0.87 -0.75 4.35 4.71 3dkbD1 LEU 3083 HB2 0.05 0.01 -0.23 -0.04 1.64 1.43 3dkbD1 LEU 3083 HB3 0.04 -0.03 -0.37 -0.04 1.64 1.23 3dkbD1 LEU 3083 HG -0.03 0.05 -0.23 -0.04 1.64 1.39 3dkbD1 LEU 3083 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3dkbD1 LEU 3083 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 3dkbD1 ASN 3084 H -0.15 0.18 0.11 -0.55 8.53 8.13 3dkbD1 ASN 3084 HA -0.26 0.10 0.31 -0.75 4.76 4.16 3dkbD1 ASN 3084 HB2 -0.04 0.08 -0.18 -0.04 2.88 2.69 3dkbD1 ASN 3084 HB3 -0.08 0.04 0.18 -0.04 2.79 2.89 3dkbD1 ASN 3084 HD21 -0.06 0.51 0.14 -0.04 7.03 7.58 3dkbD1 ASN 3084 HD22 -0.05 -0.02 -0.08 -0.04 7.74 7.55 3dkbD1 TRP 3085 H -0.37 0.01 -0.61 -0.55 7.97 6.46 3dkbD1 TRP 3085 HA -0.05 0.12 0.50 -0.75 4.62 4.44 3dkbD1 TRP 3085 HB2 -0.09 -0.03 0.02 -0.04 3.23 3.09 3dkbD1 TRP 3085 HB3 -0.05 0.04 0.01 -0.04 3.23 3.18 3dkbD1 TRP 3085 HD1 -0.02 -0.10 -0.67 -0.04 7.22 6.39 3dkbD1 TRP 3085 HE1 0.00 0.11 0.01 -0.04 10.20 10.27 3dkbD1 TRP 3085 HE3 -0.05 -0.00 -0.42 -0.04 7.59 7.07 3dkbD1 TRP 3085 HZ2 0.05 0.19 0.00 -0.04 7.44 7.64 3dkbD1 TRP 3085 HZ3 0.13 -0.04 -0.07 -0.04 7.13 7.10 3dkbD1 TRP 3085 HH2 0.16 -0.05 -0.09 -0.04 7.19 7.17 3dkbD1 CYS 3086 H -1.33 0.00 -0.14 -0.55 8.50 6.49 3dkbD1 CYS 3086 HA -0.02 0.03 0.48 -0.75 4.58 4.32 3dkbD1 CYS 3086 HB2 -1.91 0.04 0.05 -0.04 2.97 1.12 3dkbD1 CYS 3086 HB3 -0.83 0.07 0.08 -0.04 2.97 2.25 3dkbD1 ARG 3087 H 0.00 0.10 0.22 -0.55 8.46 8.23 3dkbD1 ARG 3087 HA -0.06 0.24 0.55 -0.75 4.34 4.32 3dkbD1 ARG 3087 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 3dkbD1 ARG 3087 HB3 -0.01 0.01 0.14 -0.04 1.80 1.89 3dkbD1 ARG 3087 HG2 0.04 0.07 0.19 -0.04 1.67 1.92 3dkbD1 ARG 3087 HG3 0.02 -0.07 0.09 -0.04 1.67 1.68 3dkbD1 ARG 3087 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 3dkbD1 ARG 3087 HD3 0.02 0.17 0.01 -0.04 3.22 3.37 3dkbD1 GLU 3088 H -0.07 -0.02 -0.18 -0.55 8.60 7.78 3dkbD1 GLU 3088 HA -0.03 0.19 0.73 -0.75 4.29 4.43 3dkbD1 GLU 3088 HB2 -0.04 0.00 -0.15 -0.04 2.09 1.87 3dkbD1 GLU 3088 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 3dkbD1 GLU 3088 HG2 0.01 -0.18 0.04 -0.04 2.34 2.16 3dkbD1 GLU 3088 HG3 0.02 0.18 -0.12 -0.04 2.34 2.38 3dkbD1 VAL 3089 H -0.13 0.12 -0.29 -0.55 8.24 7.38 3dkbD1 VAL 3089 HA -0.07 0.16 1.01 -0.75 4.13 4.48 3dkbD1 VAL 3089 HB -0.11 0.20 0.16 -0.04 2.12 2.33 3dkbD1 VAL 3089 HG13 -0.09 -0.06 -0.25 -0.04 0.97 0.53 3dkbD1 VAL 3089 HG23 -0.28 -0.04 -0.07 -0.04 0.95 0.52 3dkbD1 ARG 3090 H -0.06 0.58 0.16 -0.55 8.46 8.59 3dkbD1 ARG 3090 HA -0.06 0.01 0.30 -0.75 4.34 3.84 3dkbD1 ARG 3090 HB2 -0.05 -0.05 0.03 -0.04 1.90 1.79 3dkbD1 ARG 3090 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 3dkbD1 ARG 3090 HG2 -0.03 0.02 -0.48 -0.04 1.67 1.14 3dkbD1 ARG 3090 HG3 -0.03 0.01 -0.16 -0.04 1.67 1.45 3dkbD1 ARG 3090 HD2 -0.04 -0.11 -0.10 -0.04 3.22 2.93 3dkbD1 ARG 3090 HD3 -0.04 -0.15 -0.12 -0.04 3.22 2.87 3dkbD1 LYS 3091 H -0.06 0.05 0.13 -0.55 8.42 7.99 3dkbD1 LYS 3091 HA -0.09 0.13 0.61 -0.75 4.32 4.21 3dkbD1 LYS 3091 HB2 -0.06 0.04 0.08 -0.04 1.87 1.88 3dkbD1 LYS 3091 HB3 -0.06 -0.10 0.02 -0.04 1.79 1.61 3dkbD1 LYS 3091 HG2 -0.07 0.16 -0.06 -0.04 1.46 1.45 3dkbD1 LYS 3091 HG3 -0.07 0.04 0.06 -0.04 1.46 1.44 3dkbD1 LYS 3091 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.59 3dkbD1 LYS 3091 HD3 -0.06 -0.09 -0.08 -0.04 1.68 1.41 3dkbD1 LYS 3091 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.84 3dkbD1 LYS 3091 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 3dkbD1 LEU 3092 H -0.07 0.12 0.17 -0.55 8.37 8.04 3dkbD1 LEU 3092 HA -0.05 0.27 0.73 -0.75 4.35 4.54 3dkbD1 LEU 3092 HB2 -0.04 -0.13 0.00 -0.04 1.64 1.44 3dkbD1 LEU 3092 HB3 -0.00 0.01 -0.25 -0.04 1.64 1.36 3dkbD1 LEU 3092 HG -0.05 0.04 -0.17 -0.04 1.64 1.42 3dkbD1 LEU 3092 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.83 3dkbD1 LEU 3092 HD23 0.03 0.11 -0.23 -0.04 0.89 0.75 3dkbD1 VAL 3093 H -0.06 0.91 0.16 -0.55 8.24 8.70 3dkbD1 VAL 3093 HA -0.08 0.13 0.91 -0.75 4.13 4.34 3dkbD1 VAL 3093 HB -0.12 -0.01 -0.18 -0.04 2.12 1.77 3dkbD1 VAL 3093 HG13 -0.13 0.03 -0.11 -0.04 0.97 0.72 3dkbD1 VAL 3093 HG23 -0.13 -0.02 -0.24 -0.04 0.95 0.51 3dkbD1 ALA 3094 H -0.06 0.10 0.08 -0.55 8.40 7.98 3dkbD1 ALA 3094 HA -0.00 0.56 0.86 -0.75 4.34 5.00 3dkbD1 ALA 3094 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 3dkbD1 LEU 3095 H -0.01 0.41 0.29 -0.55 8.37 8.52 3dkbD1 LEU 3095 HA -0.05 0.20 0.76 -0.75 4.35 4.51 3dkbD1 LEU 3095 HB2 -0.01 -0.03 0.17 -0.04 1.64 1.73 3dkbD1 LEU 3095 HB3 -0.03 0.07 0.07 -0.04 1.64 1.71 3dkbD1 LEU 3095 HG -0.08 0.03 -0.06 -0.04 1.64 1.49 3dkbD1 LEU 3095 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3dkbD1 LEU 3095 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.63 3dkbD1 LYS 3096 H -0.02 0.67 0.33 -0.55 8.42 8.84 3dkbD1 LYS 3096 HA 0.06 -0.09 0.36 -0.75 4.32 3.90 3dkbD1 LYS 3096 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 3dkbD1 LYS 3096 HB3 0.02 -0.10 -0.02 -0.04 1.79 1.64 3dkbD1 LYS 3096 HG2 0.00 -0.18 -0.11 -0.04 1.46 1.14 3dkbD1 LYS 3096 HG3 -0.02 0.08 -0.42 -0.04 1.46 1.05 3dkbD1 LYS 3096 HD2 -0.02 0.40 0.11 -0.04 1.69 2.14 3dkbD1 LYS 3096 HD3 -0.01 -0.19 0.01 -0.04 1.68 1.46 3dkbD1 LYS 3096 HE2 -0.01 -0.23 0.01 -0.04 2.99 2.71 3dkbD1 LYS 3096 HE3 -0.02 0.24 -0.12 -0.04 2.99 3.05 3dkbD1 THR 3097 H 0.19 0.19 0.20 -0.55 8.28 8.31 3dkbD1 THR 3097 HA 0.06 0.07 0.76 -0.75 4.39 4.53 3dkbD1 THR 3097 HB 0.03 0.10 0.18 -0.04 4.32 4.59 3dkbD1 THR 3097 HG23 0.11 -0.03 -0.13 -0.04 1.22 1.12 3dkbD1 ASN 3098 H -0.03 0.11 0.09 -0.55 8.53 8.15 3dkbD1 ASN 3098 HA 0.09 0.09 0.41 -0.75 4.76 4.59 3dkbD1 ASN 3098 HB2 -0.26 0.00 0.15 -0.04 2.88 2.73 3dkbD1 ASN 3098 HB3 0.03 -0.12 0.03 -0.04 2.79 2.69 3dkbD1 ASN 3098 HD21 0.02 0.07 -0.01 -0.04 7.03 7.07 3dkbD1 ASN 3098 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 3dkbD1 GLY 3099 H 0.15 0.23 0.17 -0.55 8.43 8.43 3dkbD1 GLY 3099 HA2 0.31 0.05 0.82 -0.51 4.01 4.68 3dkbD1 GLY 3099 HA3 0.24 0.12 0.48 -0.51 4.01 4.33 3dkbD1 ASP 3100 H 0.23 0.26 -0.42 -0.55 8.40 7.92 3dkbD1 ASP 3100 HA 0.11 0.27 0.80 -0.75 4.63 5.05 3dkbD1 ASP 3100 HB2 0.16 0.02 0.21 -0.04 2.71 3.06 3dkbD1 ASP 3100 HB3 0.16 0.03 0.01 -0.04 2.70 2.86 3dkbD1 GLY 3101 H 0.15 0.08 -0.37 -0.55 8.43 7.74 3dkbD1 GLY 3101 HA2 0.09 0.04 0.20 -0.51 4.01 3.84 3dkbD1 GLY 3101 HA3 0.11 0.40 0.53 -0.51 4.01 4.53 3dkbD1 ASN 3102 H 0.11 -0.02 -0.34 -0.55 8.53 7.73 3dkbD1 ASN 3102 HA -0.15 0.29 0.73 -0.75 4.76 4.88 3dkbD1 ASN 3102 HB2 -0.29 0.20 -0.14 -0.04 2.88 2.61 3dkbD1 ASN 3102 HB3 -0.27 -0.04 -0.04 -0.04 2.79 2.40 3dkbD1 ASN 3102 HD21 -0.40 -0.09 0.07 -0.04 7.03 6.57 3dkbD1 ASN 3102 HD22 -0.62 0.05 -0.01 -0.04 7.74 7.12 3dkbD1 CYS 3103 H 0.10 0.11 -0.08 -0.55 8.50 8.08 3dkbD1 CYS 3103 HA 0.18 0.07 0.41 -0.75 4.58 4.48 3dkbD1 CYS 3103 HB2 -0.02 0.21 0.11 -0.04 2.97 3.24 3dkbD1 CYS 3103 HB3 0.18 0.22 0.20 -0.04 2.97 3.52 3dkbD1 LEU 3104 H -0.11 0.16 -0.37 -0.55 8.37 7.50 3dkbD1 LEU 3104 HA -0.52 0.12 0.37 -0.75 4.35 3.57 3dkbD1 LEU 3104 HB2 -0.79 0.04 -0.04 -0.04 1.64 0.82 3dkbD1 LEU 3104 HB3 -0.32 0.01 -0.03 -0.04 1.64 1.26 3dkbD1 LEU 3104 HG -0.36 0.02 -0.41 -0.04 1.64 0.84 3dkbD1 LEU 3104 HD13 -0.92 0.01 -0.07 -0.04 0.93 -0.09 3dkbD1 LEU 3104 HD23 -0.37 0.02 -0.21 -0.04 0.89 0.29 3dkbD1 MET 3105 H -0.22 0.22 -0.20 -0.55 8.47 7.72 3dkbD1 MET 3105 HA -0.14 0.16 0.48 -0.75 4.52 4.26 3dkbD1 MET 3105 HB2 -0.28 0.10 0.08 -0.04 2.15 2.01 3dkbD1 MET 3105 HB3 -0.12 -0.11 0.01 -0.04 2.03 1.77 3dkbD1 MET 3105 HG2 -0.21 -0.02 -0.01 -0.04 2.63 2.35 3dkbD1 MET 3105 HG3 -0.17 0.02 -0.07 -0.04 2.56 2.31 3dkbD1 MET 3105 HE3 -0.08 0.08 -0.18 -0.04 2.10 1.88 3dkbD1 HIS 3106 H -0.16 0.41 -0.08 -0.55 8.41 8.04 3dkbD1 HIS 3106 HA 0.02 -0.29 0.54 -0.75 4.63 4.15 3dkbD1 HIS 3106 HB2 0.02 0.11 0.13 -0.04 3.26 3.48 3dkbD1 HIS 3106 HB3 0.05 0.02 0.02 -0.04 3.20 3.24 3dkbD1 HIS 3106 HD2 0.06 0.18 -0.13 -0.04 6.97 7.04 3dkbD1 HIS 3106 HE1 0.01 0.15 -0.47 -0.04 7.75 7.38 3dkbD1 ALA 3107 H 0.05 0.61 -0.23 -0.55 8.40 8.29 3dkbD1 ALA 3107 HA 0.06 0.05 0.32 -0.75 4.34 4.01 3dkbD1 ALA 3107 HB3 0.05 0.04 -0.20 -0.04 1.41 1.26 3dkbD1 THR 3108 H -0.09 0.51 -0.20 -0.55 8.28 7.95 3dkbD1 THR 3108 HA -0.12 0.07 0.31 -0.75 4.39 3.88 3dkbD1 THR 3108 HB -0.13 -0.08 0.16 -0.04 4.32 4.22 3dkbD1 THR 3108 HG23 -0.22 0.01 -0.22 -0.04 1.22 0.74 3dkbD1 SER 3109 H -0.04 0.55 -0.20 -0.55 8.46 8.23 3dkbD1 SER 3109 HA -0.27 0.02 0.34 -0.75 4.49 3.82 3dkbD1 SER 3109 HB2 0.14 0.08 0.11 -0.04 3.95 4.24 3dkbD1 SER 3109 HB3 0.16 -0.01 0.15 -0.04 3.93 4.19 3dkbD1 GLN 3110 H 0.05 0.53 -0.21 -0.55 8.47 8.29 3dkbD1 GLN 3110 HA 0.08 -0.15 0.36 -0.75 4.36 3.90 3dkbD1 GLN 3110 HB2 0.06 0.16 0.15 -0.04 2.15 2.47 3dkbD1 GLN 3110 HB3 0.03 -0.05 -0.07 -0.04 2.02 1.89 3dkbD1 GLN 3110 HG2 0.12 -0.10 -0.43 -0.04 2.40 1.95 3dkbD1 GLN 3110 HG3 0.12 0.03 -0.13 -0.04 2.39 2.36 3dkbD1 GLN 3110 HE21 0.02 0.12 0.02 -0.04 6.97 7.09 3dkbD1 GLN 3110 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.61 3dkbD1 TYR 3111 H 0.03 0.48 -0.18 -0.55 8.29 8.07 3dkbD1 TYR 3111 HA -0.09 -0.05 0.36 -0.75 4.56 4.02 3dkbD1 TYR 3111 HB2 -0.11 0.01 0.14 -0.04 3.06 3.05 3dkbD1 TYR 3111 HB3 -0.21 0.13 0.15 -0.04 2.98 3.00 3dkbD1 TYR 3111 HD2 -0.09 0.00 -0.03 -0.04 7.15 6.99 3dkbD1 TYR 3111 HE2 -0.03 0.27 -0.01 -0.04 6.85 7.05 3dkbD1 MET 3112 H -0.36 0.30 -0.15 -0.55 8.47 7.72 3dkbD1 MET 3112 HA -0.23 0.10 0.58 -0.75 4.52 4.21 3dkbD1 MET 3112 HB2 -1.84 -0.10 0.02 -0.04 2.15 0.18 3dkbD1 MET 3112 HB3 -0.61 0.08 -0.01 -0.04 2.03 1.46 3dkbD1 MET 3112 HG2 -0.12 0.24 0.03 -0.04 2.63 2.74 3dkbD1 MET 3112 HG3 -0.29 -0.11 0.02 -0.04 2.56 2.15 3dkbD1 MET 3112 HE3 -0.72 -0.03 -0.11 -0.04 2.10 1.19 3dkbD1 TRP 3113 H -0.22 0.54 0.05 -0.55 7.97 7.79 3dkbD1 TRP 3113 HA -0.01 0.27 1.13 -0.75 4.62 5.27 3dkbD1 TRP 3113 HB2 0.01 0.05 0.08 -0.04 3.23 3.32 3dkbD1 TRP 3113 HB3 0.01 -0.09 0.06 -0.04 3.23 3.18 3dkbD1 TRP 3113 HD1 0.15 0.10 -0.16 -0.04 7.22 7.27 3dkbD1 TRP 3113 HE1 0.14 0.40 0.02 -0.04 10.20 10.72 3dkbD1 TRP 3113 HE3 -0.01 -0.04 -0.03 -0.04 7.59 7.48 3dkbD1 TRP 3113 HZ2 -0.48 -0.05 -0.32 -0.04 7.44 6.54 3dkbD1 TRP 3113 HZ3 -0.09 -0.14 -0.08 -0.04 7.13 6.78 3dkbD1 TRP 3113 HH2 -0.80 -0.01 -0.12 -0.04 7.19 6.22 3dkbD1 GLY 3114 H 0.09 0.39 0.20 -0.55 8.43 8.57 3dkbD1 GLY 3114 HA2 0.07 0.05 0.36 -0.51 4.01 3.98 3dkbD1 GLY 3114 HA3 0.11 0.06 0.71 -0.51 4.01 4.38 3dkbD1 VAL 3115 H 0.23 0.15 -0.40 -0.55 8.24 7.67 3dkbD1 VAL 3115 HA 0.09 0.06 0.80 -0.75 4.13 4.33 3dkbD1 VAL 3115 HB -0.09 -0.03 0.09 -0.04 2.12 2.05 3dkbD1 VAL 3115 HG13 0.04 0.04 -0.06 -0.04 0.97 0.94 3dkbD1 VAL 3115 HG23 0.19 0.01 -0.19 -0.04 0.95 0.91 3dkbD1 GLN 3116 H -0.10 0.07 0.15 -0.55 8.47 8.04 3dkbD1 GLN 3116 HA 0.18 0.31 0.75 -0.75 4.36 4.84 3dkbD1 GLN 3116 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 3dkbD1 GLN 3116 HB3 -0.04 -0.08 0.11 -0.04 2.02 1.96 3dkbD1 GLN 3116 HG2 0.08 0.14 -0.01 -0.04 2.40 2.58 3dkbD1 GLN 3116 HG3 0.22 -0.01 -0.04 -0.04 2.39 2.53 3dkbD1 GLN 3116 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 3dkbD1 GLN 3116 HE22 0.22 -0.01 0.01 -0.04 7.69 7.86 3dkbD1 ASP 3117 H 0.63 0.14 0.02 -0.55 8.40 8.65 3dkbD1 ASP 3117 HA 0.11 0.16 0.56 -0.75 4.63 4.70 3dkbD1 ASP 3117 HB2 -0.00 0.19 -0.17 -0.04 2.71 2.69 3dkbD1 ASP 3117 HB3 -0.22 0.06 0.10 -0.04 2.70 2.59 3dkbD1 THR 3118 H 0.06 0.56 -0.58 -0.55 8.28 7.77 3dkbD1 THR 3118 HA 0.15 0.09 0.35 -0.75 4.39 4.23 3dkbD1 THR 3118 HB -0.02 0.09 -0.02 -0.04 4.32 4.33 3dkbD1 THR 3118 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.14 3dkbD1 ASP 3119 H 0.00 0.06 -0.19 -0.55 8.40 7.73 3dkbD1 ASP 3119 HA -0.00 0.26 0.69 -0.75 4.63 4.83 3dkbD1 ASP 3119 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 3dkbD1 ASP 3119 HB3 -0.02 0.08 0.14 -0.04 2.70 2.85 3dkbD1 LEU 3120 H -0.02 0.32 -0.62 -0.55 8.37 7.51 3dkbD1 LEU 3120 HA -0.11 -0.04 0.27 -0.75 4.35 3.71 3dkbD1 LEU 3120 HB2 -0.07 0.20 -0.01 -0.04 1.64 1.72 3dkbD1 LEU 3120 HB3 -0.18 -0.05 0.11 -0.04 1.64 1.49 3dkbD1 LEU 3120 HG -0.04 0.05 -0.40 -0.04 1.64 1.21 3dkbD1 LEU 3120 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.77 3dkbD1 LEU 3120 HD23 -0.24 0.07 0.00 -0.04 0.89 0.68 3dkbD1 VAL 3121 H 0.00 0.00 -0.35 -0.55 8.24 7.34 3dkbD1 VAL 3121 HA 0.00 0.23 0.42 -0.75 4.13 4.03 3dkbD1 VAL 3121 HB 0.05 -0.09 0.01 -0.04 2.12 2.05 3dkbD1 VAL 3121 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 3dkbD1 VAL 3121 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.88 3dkbD1 LEU 3122 H 0.07 0.03 -0.08 -0.55 8.37 7.84 3dkbD1 LEU 3122 HA 0.16 0.19 0.41 -0.75 4.35 4.36 3dkbD1 LEU 3122 HB2 0.02 -0.12 0.05 -0.04 1.64 1.55 3dkbD1 LEU 3122 HB3 0.03 0.08 -0.05 -0.04 1.64 1.66 3dkbD1 LEU 3122 HG 0.28 -0.07 -0.02 -0.04 1.64 1.79 3dkbD1 LEU 3122 HD13 0.02 0.05 -0.04 -0.04 0.93 0.93 3dkbD1 LEU 3122 HD23 0.31 0.04 -0.11 -0.04 0.89 1.09 3dkbD1 ARG 3123 H -0.06 -0.02 -0.25 -0.55 8.46 7.57 3dkbD1 ARG 3123 HA -0.08 0.06 0.35 -0.75 4.34 3.91 3dkbD1 ARG 3123 HB2 -0.23 -0.14 0.08 -0.04 1.90 1.57 3dkbD1 ARG 3123 HB3 -0.19 0.06 0.03 -0.04 1.80 1.66 3dkbD1 ARG 3123 HG2 -0.38 -0.02 -0.05 -0.04 1.67 1.19 3dkbD1 ARG 3123 HG3 -0.18 0.09 -0.17 -0.04 1.67 1.37 3dkbD1 ARG 3123 HD2 -0.10 -0.01 0.16 -0.04 3.22 3.22 3dkbD1 ARG 3123 HD3 -0.18 -0.21 0.04 -0.04 3.22 2.83 3dkbD1 LYS 3124 H -0.01 0.25 -0.60 -0.55 8.42 7.51 3dkbD1 LYS 3124 HA 0.06 0.06 0.53 -0.75 4.32 4.22 3dkbD1 LYS 3124 HB2 0.00 0.29 0.26 -0.04 1.87 2.38 3dkbD1 LYS 3124 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 3dkbD1 LYS 3124 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 3dkbD1 LYS 3124 HG3 0.04 -0.07 0.06 -0.04 1.46 1.44 3dkbD1 LYS 3124 HD2 -0.05 -0.09 -0.01 -0.04 1.69 1.51 3dkbD1 LYS 3124 HD3 -0.05 0.14 0.07 -0.04 1.68 1.79 3dkbD1 LYS 3124 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3dkbD1 LYS 3124 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 3dkbD1 ALA 3125 H 0.08 0.44 -0.07 -0.55 8.40 8.30 3dkbD1 ALA 3125 HA 0.11 0.04 0.40 -0.75 4.34 4.14 3dkbD1 ALA 3125 HB3 0.16 0.03 0.05 -0.04 1.41 1.61 3dkbD1 LEU 3126 H 0.07 0.45 -0.31 -0.55 8.37 8.03 3dkbD1 LEU 3126 HA 0.04 0.02 0.33 -0.75 4.35 3.98 3dkbD1 LEU 3126 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 3dkbD1 LEU 3126 HB3 0.03 0.22 0.12 -0.04 1.64 1.98 3dkbD1 LEU 3126 HG 0.06 0.04 -0.28 -0.04 1.64 1.42 3dkbD1 LEU 3126 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 3dkbD1 LEU 3126 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3dkbD1 PHE 3127 H 0.20 0.43 -0.14 -0.55 8.34 8.28 3dkbD1 PHE 3127 HA -0.02 0.01 0.33 -0.75 4.62 4.19 3dkbD1 PHE 3127 HB2 -0.02 0.33 -0.03 -0.04 3.15 3.39 3dkbD1 PHE 3127 HB3 0.00 0.05 0.08 -0.04 3.06 3.15 3dkbD1 PHE 3127 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.07 3dkbD1 PHE 3127 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.31 3dkbD1 PHE 3127 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 3dkbD1 SER 3128 H 0.16 0.58 -0.28 -0.55 8.46 8.38 3dkbD1 SER 3128 HA 0.01 -0.01 0.38 -0.75 4.49 4.12 3dkbD1 SER 3128 HB2 0.27 0.11 0.12 -0.04 3.95 4.41 3dkbD1 SER 3128 HB3 0.23 -0.04 0.00 -0.04 3.93 4.08 3dkbD1 THR 3129 H 0.10 0.58 -0.20 -0.55 8.28 8.21 3dkbD1 THR 3129 HA -0.11 0.02 0.36 -0.75 4.39 3.90 3dkbD1 THR 3129 HB -0.01 0.12 0.15 -0.04 4.32 4.55 3dkbD1 THR 3129 HG23 0.03 -0.04 -0.06 -0.04 1.22 1.11 3dkbD1 LEU 3130 H -0.08 0.53 -0.16 -0.55 8.37 8.12 3dkbD1 LEU 3130 HA 0.01 -0.03 0.35 -0.75 4.35 3.93 3dkbD1 LEU 3130 HB2 -0.18 0.14 0.10 -0.04 1.64 1.66 3dkbD1 LEU 3130 HB3 -0.16 -0.09 0.08 -0.04 1.64 1.43 3dkbD1 LEU 3130 HG -0.13 0.11 -0.01 -0.04 1.64 1.57 3dkbD1 LEU 3130 HD13 -0.25 -0.04 -0.09 -0.04 0.93 0.51 3dkbD1 LEU 3130 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.66 3dkbD1 LYS 3131 H -0.15 0.22 -0.76 -0.55 8.42 7.18 3dkbD1 LYS 3131 HA -0.10 0.13 1.03 -0.75 4.32 4.62 3dkbD1 LYS 3131 HB2 -0.54 0.26 0.05 -0.04 1.87 1.60 3dkbD1 LYS 3131 HB3 -0.18 -0.03 -0.04 -0.04 1.79 1.50 3dkbD1 LYS 3131 HG2 -0.14 -0.04 0.07 -0.04 1.46 1.31 3dkbD1 LYS 3131 HG3 -0.48 -0.01 -0.08 -0.04 1.46 0.84 3dkbD1 LYS 3131 HD2 -0.34 -0.02 -0.06 -0.04 1.69 1.23 3dkbD1 LYS 3131 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.49 3dkbD1 LYS 3131 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3dkbD1 LYS 3131 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.97 3dkbD1 GLU 3132 H -0.04 0.75 0.17 -0.55 8.60 8.94 3dkbD1 GLU 3132 HA 0.01 0.15 0.92 -0.75 4.29 4.62 3dkbD1 GLU 3132 HB2 0.12 0.06 0.07 -0.04 2.09 2.31 3dkbD1 GLU 3132 HB3 0.07 -0.04 0.20 -0.04 1.99 2.18 3dkbD1 GLU 3132 HG2 0.04 -0.02 -0.06 -0.04 2.34 2.26 3dkbD1 GLU 3132 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3dkbD1 THR 3133 H -0.01 0.24 -0.22 -0.55 8.28 7.74 3dkbD1 THR 3133 HA -0.02 0.20 0.67 -0.75 4.39 4.48 3dkbD1 THR 3133 HB -0.02 0.45 0.10 -0.04 4.32 4.81 3dkbD1 THR 3133 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.12 3dkbD1 ASP 3134 H 0.02 0.44 0.16 -0.55 8.40 8.47 3dkbD1 ASP 3134 HA 0.03 0.12 0.79 -0.75 4.63 4.82 3dkbD1 ASP 3134 HB2 -0.01 0.12 0.14 -0.04 2.71 2.91 3dkbD1 ASP 3134 HB3 -0.01 -0.00 0.17 -0.04 2.70 2.82 3dkbD1 THR 3135 H 0.07 0.26 0.14 -0.55 8.28 8.19 3dkbD1 THR 3135 HA 0.33 0.21 0.86 -0.75 4.39 5.04 3dkbD1 THR 3135 HB 0.32 -0.15 0.17 -0.04 4.32 4.62 3dkbD1 THR 3135 HG23 0.32 0.07 -0.18 -0.04 1.22 1.39 3dkbD1 ARG 3136 H -0.01 0.20 -0.19 -0.55 8.46 7.91 3dkbD1 ARG 3136 HA -0.10 0.09 0.41 -0.75 4.34 3.99 3dkbD1 ARG 3136 HB2 -0.05 0.04 0.11 -0.04 1.90 1.95 3dkbD1 ARG 3136 HB3 -0.07 0.04 0.02 -0.04 1.80 1.75 3dkbD1 ARG 3136 HG2 -0.08 -0.01 -0.01 -0.04 1.67 1.53 3dkbD1 ARG 3136 HG3 -0.07 0.00 0.05 -0.04 1.67 1.61 3dkbD1 ARG 3136 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 3dkbD1 ARG 3136 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12 3dkbD1 ASN 3137 H -0.05 0.18 -0.15 -0.55 8.53 7.96 3dkbD1 ASN 3137 HA 0.04 0.09 0.43 -0.75 4.76 4.56 3dkbD1 ASN 3137 HB2 -0.17 0.03 0.07 -0.04 2.88 2.77 3dkbD1 ASN 3137 HB3 -0.07 0.07 -0.10 -0.04 2.79 2.65 3dkbD1 ASN 3137 HD21 -0.24 0.02 -0.02 -0.04 7.03 6.76 3dkbD1 ASN 3137 HD22 -0.58 0.04 -0.05 -0.04 7.74 7.11 3dkbD1 PHE 3138 H 0.04 0.07 -0.35 -0.55 8.34 7.55 3dkbD1 PHE 3138 HA 0.10 0.10 0.43 -0.75 4.62 4.49 3dkbD1 PHE 3138 HB2 0.13 0.04 0.10 -0.04 3.15 3.38 3dkbD1 PHE 3138 HB3 0.22 0.00 -0.06 -0.04 3.06 3.19 3dkbD1 PHE 3138 HD2 0.19 -0.00 -0.02 -0.04 7.28 7.41 3dkbD1 PHE 3138 HE2 -0.27 0.06 -0.08 -0.04 7.38 7.06 3dkbD1 PHE 3138 HZ -0.33 0.06 -0.01 -0.04 7.32 6.99 3dkbD1 LYS 3139 H -0.16 0.85 -0.02 -0.55 8.42 8.54 3dkbD1 LYS 3139 HA -1.01 -0.00 0.35 -0.75 4.32 2.90 3dkbD1 LYS 3139 HB2 -0.34 0.07 0.14 -0.04 1.87 1.70 3dkbD1 LYS 3139 HB3 -0.61 -0.08 0.00 -0.04 1.79 1.06 3dkbD1 LYS 3139 HG2 -2.67 -0.05 0.02 -0.04 1.46 -1.29 3dkbD1 LYS 3139 HG3 -0.68 0.33 0.07 -0.04 1.46 1.14 3dkbD1 LYS 3139 HD2 -0.32 -0.04 -0.07 -0.04 1.69 1.21 3dkbD1 LYS 3139 HD3 -0.60 -0.05 -0.03 -0.04 1.68 0.96 3dkbD1 LYS 3139 HE2 -0.31 0.04 -0.03 -0.04 2.99 2.65 3dkbD1 LYS 3139 HE3 -0.14 -0.07 -0.11 -0.04 2.99 2.63 3dkbD1 PHE 3140 H 0.04 0.49 -0.31 -0.55 8.34 8.01 3dkbD1 PHE 3140 HA -0.13 -0.01 0.41 -0.75 4.62 4.14 3dkbD1 PHE 3140 HB2 -0.09 0.02 0.11 -0.04 3.15 3.15 3dkbD1 PHE 3140 HB3 -0.08 0.11 0.20 -0.04 3.06 3.25 3dkbD1 PHE 3140 HD2 -0.06 0.02 0.01 -0.04 7.28 7.21 3dkbD1 PHE 3140 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 3dkbD1 PHE 3140 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 3dkbD1 ARG 3141 H -0.04 0.59 -0.01 -0.55 8.46 8.45 3dkbD1 ARG 3141 HA -0.57 -0.02 0.32 -0.75 4.34 3.31 3dkbD1 ARG 3141 HB2 -0.32 0.02 0.04 -0.04 1.90 1.60 3dkbD1 ARG 3141 HB3 -0.19 0.06 0.09 -0.04 1.80 1.72 3dkbD1 ARG 3141 HG2 0.07 -0.11 0.06 -0.04 1.67 1.64 3dkbD1 ARG 3141 HG3 0.10 0.62 0.25 -0.04 1.67 2.61 3dkbD1 ARG 3141 HD2 0.36 -0.08 -0.10 -0.04 3.22 3.36 3dkbD1 ARG 3141 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 3dkbD1 TRP 3142 H -0.04 0.47 -0.56 -0.55 7.97 7.29 3dkbD1 TRP 3142 HA -0.26 -0.02 0.46 -0.75 4.62 4.05 3dkbD1 TRP 3142 HB2 -0.02 0.03 0.05 -0.04 3.23 3.24 3dkbD1 TRP 3142 HB3 -0.11 0.16 0.17 -0.04 3.23 3.40 3dkbD1 TRP 3142 HD1 0.09 -0.08 0.01 -0.04 7.22 7.20 3dkbD1 TRP 3142 HE1 0.09 -0.04 -0.03 -0.04 10.20 10.17 3dkbD1 TRP 3142 HE3 -0.11 0.09 0.01 -0.04 7.59 7.53 3dkbD1 TRP 3142 HZ2 0.14 0.03 -0.10 -0.04 7.44 7.47 3dkbD1 TRP 3142 HZ3 0.14 -0.03 0.00 -0.04 7.13 7.19 3dkbD1 TRP 3142 HH2 0.37 -0.08 -0.19 -0.04 7.19 7.24 3dkbD1 GLN 3143 H -0.24 0.66 0.11 -0.55 8.47 8.44 3dkbD1 GLN 3143 HA -1.55 -0.03 0.41 -0.75 4.36 2.44 3dkbD1 GLN 3143 HB2 -0.36 0.08 0.14 -0.04 2.15 1.96 3dkbD1 GLN 3143 HB3 -0.83 -0.09 0.08 -0.04 2.02 1.14 3dkbD1 GLN 3143 HG2 -0.70 -0.13 0.07 -0.04 2.40 1.60 3dkbD1 GLN 3143 HG3 -0.20 0.68 0.25 -0.04 2.39 3.07 3dkbD1 GLN 3143 HE21 0.12 -0.02 -0.02 -0.04 6.97 7.02 3dkbD1 GLN 3143 HE22 -0.10 -0.07 0.02 -0.04 7.69 7.50 3dkbD1 LEU 3144 H -0.48 0.62 -0.18 -0.55 8.37 7.78 3dkbD1 LEU 3144 HA -0.23 0.02 0.35 -0.75 4.35 3.74 3dkbD1 LEU 3144 HB2 -0.73 -0.01 0.05 -0.04 1.64 0.90 3dkbD1 LEU 3144 HB3 -0.45 0.08 0.13 -0.04 1.64 1.36 3dkbD1 LEU 3144 HG -0.18 0.05 -0.17 -0.04 1.64 1.30 3dkbD1 LEU 3144 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 3dkbD1 LEU 3144 HD23 -0.26 -0.02 0.01 -0.04 0.89 0.58 3dkbD1 GLU 3145 H -0.13 0.54 -0.01 -0.55 8.60 8.45 3dkbD1 GLU 3145 HA -0.10 -0.10 0.40 -0.75 4.29 3.73 3dkbD1 GLU 3145 HB2 -0.00 -0.05 0.17 -0.04 2.09 2.17 3dkbD1 GLU 3145 HB3 0.26 0.15 0.16 -0.04 1.99 2.53 3dkbD1 GLU 3145 HG2 -0.09 0.04 -0.14 -0.04 2.34 2.11 3dkbD1 GLU 3145 HG3 -0.15 -0.02 0.13 -0.04 2.34 2.26 3dkbD1 SER 3146 H -0.35 0.34 -0.63 -0.55 8.46 7.27 3dkbD1 SER 3146 HA -0.15 0.01 0.52 -0.75 4.49 4.11 3dkbD1 SER 3146 HB2 -0.84 0.13 0.22 -0.04 3.95 3.41 3dkbD1 SER 3146 HB3 -0.31 -0.06 0.00 -0.04 3.93 3.53 3dkbD1 LEU 3147 H -0.11 0.50 0.05 -0.55 8.37 8.27 3dkbD1 LEU 3147 HA 0.20 -0.01 0.46 -0.75 4.35 4.25 3dkbD1 LEU 3147 HB2 -0.00 0.12 0.07 -0.04 1.64 1.78 3dkbD1 LEU 3147 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 3dkbD1 LEU 3147 HG 0.18 0.20 0.16 -0.04 1.64 2.14 3dkbD1 LEU 3147 HD13 0.22 -0.04 0.01 -0.04 0.93 1.08 3dkbD1 LEU 3147 HD23 0.41 -0.03 0.01 -0.04 0.89 1.24 3dkbD1 LYS 3148 H -0.06 -0.02 -0.94 -0.55 8.42 6.85 3dkbD1 LYS 3148 HA -0.06 -0.06 0.31 -0.75 4.32 3.75 3dkbD1 LYS 3148 HB2 0.01 0.26 0.35 -0.04 1.87 2.44 3dkbD1 LYS 3148 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 3dkbD1 LYS 3148 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 3dkbD1 LYS 3148 HG3 0.03 0.25 -0.43 -0.04 1.46 1.27 3dkbD1 LYS 3148 HD2 0.10 0.04 0.17 -0.04 1.69 1.95 3dkbD1 LYS 3148 HD3 0.03 -0.10 0.08 -0.04 1.68 1.65 3dkbD1 LYS 3148 HE2 0.16 0.07 0.19 -0.04 2.99 3.37 3dkbD1 LYS 3148 HE3 0.06 -0.10 -0.00 -0.04 2.99 2.91 3dkbD1 SER 3149 H -0.09 0.07 -0.09 -0.55 8.46 7.80 3dkbD1 SER 3149 HA -0.07 0.13 0.49 -0.75 4.49 4.28 3dkbD1 SER 3149 HB2 -0.06 0.17 -0.13 -0.04 3.95 3.88 3dkbD1 SER 3149 HB3 -0.09 -0.07 -0.05 -0.04 3.93 3.68 3dkbD1 GLN 3150 H -0.12 0.23 0.04 -0.55 8.47 8.07 3dkbD1 GLN 3150 HA -0.23 0.19 0.63 -0.75 4.36 4.20 3dkbD1 GLN 3150 HB2 -0.20 0.02 -0.22 -0.04 2.15 1.71 3dkbD1 GLN 3150 HB3 -0.24 -0.01 0.02 -0.04 2.02 1.75 3dkbD1 GLN 3150 HG2 -0.68 0.04 0.03 -0.04 2.40 1.75 3dkbD1 GLN 3150 HG3 -0.91 -0.21 0.17 -0.04 2.39 1.40 3dkbD1 GLN 3150 HE21 -0.08 -0.29 0.09 -0.04 6.97 6.65 3dkbD1 GLN 3150 HE22 -0.11 -0.02 0.02 -0.04 7.69 7.54 3dkbD1 GLU 3151 H -0.66 0.01 0.15 -0.55 8.60 7.55 3dkbD1 GLU 3151 HA -0.15 0.21 0.72 -0.75 4.29 4.31 3dkbD1 GLU 3151 HB2 -0.19 0.03 -0.18 -0.04 2.09 1.72 3dkbD1 GLU 3151 HB3 -0.28 0.05 -0.03 -0.04 1.99 1.70 3dkbD1 GLU 3151 HG2 -0.07 -0.03 0.23 -0.04 2.34 2.44 3dkbD1 GLU 3151 HG3 -0.08 0.02 0.07 -0.04 2.34 2.32 3dkbD1 PHE 3152 H -0.54 -0.03 0.05 -0.55 8.34 7.27 3dkbD1 PHE 3152 HA -0.04 0.23 0.72 -0.75 4.62 4.77 3dkbD1 PHE 3152 HB2 -0.05 0.06 0.16 -0.04 3.15 3.28 3dkbD1 PHE 3152 HB3 -0.03 0.09 0.03 -0.04 3.06 3.10 3dkbD1 PHE 3152 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.19 3dkbD1 PHE 3152 HE2 -0.10 0.11 0.06 -0.04 7.38 7.41 3dkbD1 PHE 3152 HZ -0.07 0.14 0.13 -0.04 7.32 7.48 3dkbD1 VAL 3153 H -0.00 0.17 -0.31 -0.55 8.24 7.55 3dkbD1 VAL 3153 HA 0.02 0.08 0.41 -0.75 4.13 3.89 3dkbD1 VAL 3153 HB 0.04 0.18 0.01 -0.04 2.12 2.31 3dkbD1 VAL 3153 HG13 -0.07 -0.06 -0.07 -0.04 0.97 0.74 3dkbD1 VAL 3153 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 3dkbD1 GLU 3154 H -0.00 0.19 -0.04 -0.55 8.60 8.20 3dkbD1 GLU 3154 HA -0.01 0.06 0.16 -0.75 4.29 3.75 3dkbD1 GLU 3154 HB2 -0.01 -0.03 -0.23 -0.04 2.09 1.78 3dkbD1 GLU 3154 HB3 -0.02 0.28 0.37 -0.04 1.99 2.57 3dkbD1 GLU 3154 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3dkbD1 GLU 3154 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 3dkbD1 TYR 3159 HA -0.14 -0.14 0.14 -0.75 4.56 3.67 3dkbD1 TYR 3159 HB2 -0.03 0.03 -0.04 -0.04 3.06 2.98 3dkbD1 TYR 3159 HB3 -0.07 -0.07 0.04 -0.04 2.98 2.83 3dkbD1 TYR 3159 HD2 -0.00 -0.05 0.02 -0.04 7.15 7.08 3dkbD1 TYR 3159 HE2 0.06 0.03 0.06 -0.04 6.85 6.95 3dkbD1 ASP 3160 H -0.04 -0.00 -0.07 -0.55 8.40 7.75 3dkbD1 ASP 3160 HA 0.00 0.14 0.45 -0.75 4.63 4.47 3dkbD1 ASP 3160 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 3dkbD1 ASP 3160 HB3 -0.02 0.25 -0.06 -0.04 2.70 2.83 3dkbD1 THR 3161 H -0.09 0.18 -0.10 -0.55 8.28 7.72 3dkbD1 THR 3161 HA -0.08 0.09 0.58 -0.75 4.39 4.22 3dkbD1 THR 3161 HB -0.03 0.01 0.14 -0.04 4.32 4.39 3dkbD1 THR 3161 HG23 -0.03 -0.00 0.05 -0.04 1.22 1.19 3dkbD1 ARG 3162 H -0.21 0.10 0.02 -0.55 8.46 7.82 3dkbD1 ARG 3162 HA -0.29 -0.09 0.44 -0.75 4.34 3.65 3dkbD1 ARG 3162 HB2 -0.08 0.02 -0.02 -0.04 1.90 1.78 3dkbD1 ARG 3162 HB3 -0.05 0.25 0.07 -0.04 1.80 2.03 3dkbD1 ARG 3162 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.68 3dkbD1 ARG 3162 HG3 -0.01 -0.02 -0.16 -0.04 1.67 1.44 3dkbD1 ARG 3162 HD2 -0.14 -0.12 0.15 -0.04 3.22 3.07 3dkbD1 ARG 3162 HD3 0.00 0.08 0.04 -0.04 3.22 3.31 3dkbD1 ASN 3163 H -0.28 -0.23 0.24 -0.55 8.53 7.71 3dkbD1 ASN 3163 HA 0.05 0.10 0.36 -0.75 4.76 4.52 3dkbD1 ASN 3163 HB2 -0.03 0.44 -0.05 -0.04 2.88 3.19 3dkbD1 ASN 3163 HB3 -0.06 -0.01 -0.21 -0.04 2.79 2.47 3dkbD1 ASN 3163 HD21 0.06 -0.00 0.07 -0.04 7.03 7.12 3dkbD1 ASN 3163 HD22 0.03 0.17 0.12 -0.04 7.74 8.02 3dkbD1 TRP 3164 H -0.06 -0.07 0.21 -0.55 7.97 7.51 3dkbD1 TRP 3164 HA 0.34 0.11 0.35 -0.75 4.62 4.67 3dkbD1 TRP 3164 HB2 0.14 -0.03 0.12 -0.04 3.23 3.42 3dkbD1 TRP 3164 HB3 0.31 0.09 0.00 -0.04 3.23 3.59 3dkbD1 TRP 3164 HD1 0.05 0.03 0.05 -0.04 7.22 7.31 3dkbD1 TRP 3164 HE1 -0.02 0.07 0.03 -0.04 10.20 10.24 3dkbD1 TRP 3164 HE3 0.28 -0.07 0.00 -0.04 7.59 7.77 3dkbD1 TRP 3164 HZ2 -0.07 0.09 0.03 -0.04 7.44 7.45 3dkbD1 TRP 3164 HZ3 -0.04 0.05 -0.05 -0.04 7.13 7.05 3dkbD1 TRP 3164 HH2 -0.05 0.11 -0.05 -0.04 7.19 7.16 3dkbD1 ASN 3165 H 0.32 -0.02 -0.54 -0.55 8.53 7.74 3dkbD1 ASN 3165 HA 0.27 0.06 0.31 -0.75 4.76 4.65 3dkbD1 ASN 3165 HB2 0.16 -0.00 0.04 -0.04 2.88 3.03 3dkbD1 ASN 3165 HB3 0.15 0.07 0.02 -0.04 2.79 2.99 3dkbD1 ASN 3165 HD21 0.10 0.02 -0.01 -0.04 7.03 7.10 3dkbD1 ASN 3165 HD22 0.10 0.06 0.00 -0.04 7.74 7.86 3dkbD1 ASP 3166 H 0.21 0.23 -0.04 -0.55 8.40 8.26 3dkbD1 ASP 3166 HA 0.15 0.07 0.44 -0.75 4.63 4.54 3dkbD1 ASP 3166 HB2 0.16 -0.01 0.18 -0.04 2.71 2.99 3dkbD1 ASP 3166 HB3 0.12 0.03 -0.02 -0.04 2.70 2.79 3dkbD1 GLU 3167 H 0.31 0.27 -0.01 -0.55 8.60 8.62 3dkbD1 GLU 3167 HA 0.26 0.04 0.31 -0.75 4.29 4.13 3dkbD1 GLU 3167 HB2 0.47 -0.01 0.02 -0.04 2.09 2.54 3dkbD1 GLU 3167 HB3 0.98 0.02 0.01 -0.04 1.99 2.96 3dkbD1 GLU 3167 HG2 0.76 -0.01 -0.07 -0.04 2.34 2.98 3dkbD1 GLU 3167 HG3 0.40 0.02 0.01 -0.04 2.34 2.73 3dkbD1 TRP 3168 H 0.49 0.55 -0.45 -0.55 7.97 8.01 3dkbD1 TRP 3168 HA -0.78 0.05 0.60 -0.75 4.62 3.74 3dkbD1 TRP 3168 HB2 -0.23 -0.06 0.06 -0.04 3.23 2.96 3dkbD1 TRP 3168 HB3 0.06 0.18 0.14 -0.04 3.23 3.57 3dkbD1 TRP 3168 HD1 -0.04 0.03 -0.08 -0.04 7.22 7.08 3dkbD1 TRP 3168 HE1 -0.08 0.09 -0.04 -0.04 10.20 10.12 3dkbD1 TRP 3168 HE3 -1.57 0.00 -0.02 -0.04 7.59 5.97 3dkbD1 TRP 3168 HZ2 -0.10 0.07 -0.03 -0.04 7.44 7.34 3dkbD1 TRP 3168 HZ3 -0.44 0.01 -0.14 -0.04 7.13 6.52 3dkbD1 TRP 3168 HH2 -0.15 -0.02 -0.16 -0.04 7.19 6.82 3dkbD1 ASP 3169 H 0.31 0.54 0.19 -0.55 8.40 8.89 3dkbD1 ASP 3169 HA -0.17 0.05 0.53 -0.75 4.63 4.29 3dkbD1 ASP 3169 HB2 0.13 0.08 0.18 -0.04 2.71 3.06 3dkbD1 ASP 3169 HB3 0.09 -0.02 0.16 -0.04 2.70 2.89 3dkbD1 ASN 3170 H -0.06 0.39 -0.70 -0.55 8.53 7.62 3dkbD1 ASN 3170 HA -0.02 0.06 0.57 -0.75 4.76 4.61 3dkbD1 ASN 3170 HB2 0.04 0.03 -0.04 -0.04 2.88 2.87 3dkbD1 ASN 3170 HB3 0.02 0.17 -0.05 -0.04 2.79 2.89 3dkbD1 ASN 3170 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 3dkbD1 ASN 3170 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.71 3dkbD1 LEU 3171 H -0.44 0.57 -0.14 -0.55 8.37 7.82 3dkbD1 LEU 3171 HA -0.13 0.04 0.58 -0.75 4.35 4.09 3dkbD1 LEU 3171 HB2 -1.21 0.30 0.23 -0.04 1.64 0.92 3dkbD1 LEU 3171 HB3 -0.81 -0.11 0.03 -0.04 1.64 0.72 3dkbD1 LEU 3171 HG -0.35 0.22 0.14 -0.04 1.64 1.61 3dkbD1 LEU 3171 HD13 -1.27 -0.04 0.01 -0.04 0.93 -0.40 3dkbD1 LEU 3171 HD23 -0.04 -0.04 0.03 -0.04 0.89 0.81 3dkbD1 ILE 3172 H -0.42 0.23 -0.42 -0.55 8.25 7.09 3dkbD1 ILE 3172 HA -0.20 0.06 0.44 -0.75 4.18 3.72 3dkbD1 ILE 3172 HB -0.13 0.28 0.18 -0.04 1.89 2.18 3dkbD1 ILE 3172 HG12 -0.34 -0.01 0.03 -0.04 1.49 1.13 3dkbD1 ILE 3172 HG13 -0.80 -0.01 0.06 -0.04 1.21 0.42 3dkbD1 ILE 3172 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.66 3dkbD1 ILE 3172 HD13 0.20 0.02 0.08 -0.04 0.88 1.13 3dkbD1 LYS 3173 H -0.04 0.19 -0.31 -0.55 8.42 7.70 3dkbD1 LYS 3173 HA 0.14 0.05 0.40 -0.75 4.32 4.16 3dkbD1 LYS 3173 HB2 0.00 0.12 0.18 -0.04 1.87 2.13 3dkbD1 LYS 3173 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.67 3dkbD1 LYS 3173 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3dkbD1 LYS 3173 HG3 0.06 -0.03 0.04 -0.04 1.46 1.48 3dkbD1 LYS 3173 HD2 0.05 -0.01 0.06 -0.04 1.69 1.75 3dkbD1 LYS 3173 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 3dkbD1 LYS 3173 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 3dkbD1 LYS 3173 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 3dkbD1 MET 3174 H -0.01 0.30 -0.29 -0.55 8.47 7.93 3dkbD1 MET 3174 HA -0.03 0.02 0.39 -0.75 4.52 4.15 3dkbD1 MET 3174 HB2 -0.02 0.04 0.08 -0.04 2.15 2.20 3dkbD1 MET 3174 HB3 -0.11 0.13 -0.01 -0.04 2.03 2.00 3dkbD1 MET 3174 HG2 -0.01 -0.08 0.04 -0.04 2.63 2.54 3dkbD1 MET 3174 HG3 -0.01 0.11 0.10 -0.04 2.56 2.72 3dkbD1 MET 3174 HE3 0.05 -0.03 0.03 -0.04 2.10 2.10 3dkbD1 ALA 3175 H 0.06 0.23 -0.60 -0.55 8.40 7.54 3dkbD1 ALA 3175 HA -0.09 -0.02 0.39 -0.75 4.34 3.87 3dkbD1 ALA 3175 HB3 0.19 0.02 0.00 -0.04 1.41 1.58 3dkbD1 SER 3176 H -0.03 0.28 -0.55 -0.55 8.46 7.62 3dkbD1 SER 3176 HA -0.92 0.03 0.48 -0.75 4.49 3.33 3dkbD1 SER 3176 HB2 -0.58 0.06 0.14 -0.04 3.95 3.53 3dkbD1 SER 3176 HB3 -0.24 0.15 0.11 -0.04 3.93 3.90 3dkbD1 THR 3177 H -0.36 0.09 0.14 -0.55 8.28 7.60 3dkbD1 THR 3177 HA 0.09 0.12 0.47 -0.75 4.39 4.32 3dkbD1 THR 3177 HB 0.17 -0.01 0.12 -0.04 4.32 4.56 3dkbD1 THR 3177 HG23 -0.12 -0.00 0.00 -0.04 1.22 1.06 3dkbD1 ASP 3178 H -0.12 -0.03 -0.45 -0.55 8.40 7.25 3dkbD1 ASP 3178 HA -0.05 -0.00 0.39 -0.75 4.63 4.21 3dkbD1 ASP 3178 HB2 -0.06 0.07 -0.09 -0.04 2.71 2.59 3dkbD1 ASP 3178 HB3 -0.05 0.02 0.01 -0.04 2.70 2.64 3dkbD1 THR 3179 H -0.08 0.05 0.17 -0.55 8.28 7.87 3dkbD1 THR 3179 HA -0.16 0.30 0.86 -0.75 4.39 4.64 3dkbD1 THR 3179 HB -0.10 -0.11 0.12 -0.04 4.32 4.19 3dkbD1 THR 3179 HG23 -0.13 0.07 0.04 -0.04 1.22 1.16 3dkbD1 PRO 3180 HA -0.03 0.11 0.47 -0.51 4.44 4.49 3dkbD1 PRO 3180 HB2 -0.03 -0.24 0.01 -0.04 2.28 1.98 3dkbD1 PRO 3180 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 3dkbD1 PRO 3180 HG2 -0.02 0.08 -0.22 -0.04 2.03 1.83 3dkbD1 PRO 3180 HG3 -0.02 0.08 -0.10 -0.04 2.03 1.95 3dkbD1 PRO 3180 HD2 -0.08 0.27 -0.01 -0.04 3.68 3.81 3dkbD1 PRO 3180 HD3 -0.08 0.27 -0.01 -0.04 3.65 3.78 3dkbD1 MET 3181 H -0.01 0.16 0.07 -0.55 8.47 8.13 3dkbD1 MET 3181 HA -0.02 0.18 0.45 -0.75 4.52 4.37 3dkbD1 MET 3181 HB2 -0.01 -0.00 0.11 -0.04 2.15 2.21 3dkbD1 MET 3181 HB3 -0.01 0.04 0.13 -0.04 2.03 2.16 3dkbD1 MET 3181 HG2 -0.01 -0.07 0.09 -0.04 2.63 2.61 3dkbD1 MET 3181 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 3dkbD1 MET 3181 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.90 3dkbD1 ALA 3182 H -0.03 0.51 -0.70 -0.55 8.40 7.64 3dkbD1 ALA 3182 HA -0.02 -0.14 0.31 -0.75 4.34 3.73 3dkbD1 ALA 3182 HB3 -0.02 0.09 0.01 -0.04 1.41 1.45 3dkbD1 ARG 3183 H -0.02 0.05 -0.20 -0.55 8.46 7.74 3dkbD1 ARG 3183 HA -0.00 0.19 0.37 -0.75 4.34 4.15 3dkbD1 ARG 3183 HB2 -0.01 -0.12 0.04 -0.04 1.90 1.78 3dkbD1 ARG 3183 HB3 -0.00 0.03 -0.07 -0.04 1.80 1.72 3dkbD1 ARG 3183 HG2 0.01 0.06 0.07 -0.04 1.67 1.77 3dkbD1 ARG 3183 HG3 0.01 0.01 -0.00 -0.04 1.67 1.64 3dkbD1 ARG 3183 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 3dkbD1 ARG 3183 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 3dkbD1 SER 3184 H -0.02 -0.48 -0.28 -0.55 8.46 7.13 3dkbD1 SER 3184 HA -0.01 0.20 0.50 -0.75 4.49 4.43 3dkbD1 SER 3184 HB2 -0.03 0.07 -0.23 -0.04 3.95 3.72 3dkbD1 SER 3184 HB3 -0.04 -0.08 -0.10 -0.04 3.93 3.67 3dkbD1 GLY 3185 H -0.02 -0.35 0.02 -0.55 8.43 7.53 3dkbD1 GLY 3185 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 3dkbD1 GLY 3185 HA3 -0.01 0.25 0.79 -0.51 4.01 4.53 3dkbD1 LEU 3186 H -0.02 -0.04 0.09 -0.55 8.37 7.84 3dkbD1 LEU 3186 HA -0.01 0.27 1.07 -0.75 4.35 4.93 3dkbD1 LEU 3186 HB2 0.00 -0.03 -0.05 -0.04 1.64 1.53 3dkbD1 LEU 3186 HB3 0.03 0.05 -0.25 -0.04 1.64 1.43 3dkbD1 LEU 3186 HG 0.05 -0.06 -0.10 -0.04 1.64 1.49 3dkbD1 LEU 3186 HD13 0.04 -0.00 0.21 -0.04 0.93 1.14 3dkbD1 LEU 3186 HD23 -0.00 0.00 -0.42 -0.04 0.89 0.43 3dkbD1 GLN 3187 H -0.01 0.06 0.21 -0.55 8.47 8.19 3dkbD1 GLN 3187 HA -0.19 0.06 0.46 -0.75 4.36 3.94 3dkbD1 GLN 3187 HB2 -0.05 -0.06 0.17 -0.04 2.15 2.17 3dkbD1 GLN 3187 HB3 -0.00 0.02 0.16 -0.04 2.02 2.16 3dkbD1 GLN 3187 HG2 -0.83 0.06 -0.06 -0.04 2.40 1.52 3dkbD1 GLN 3187 HG3 -0.31 0.01 0.12 -0.04 2.39 2.17 3dkbD1 GLN 3187 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 3dkbD1 GLN 3187 HE22 -0.08 0.03 0.03 -0.04 7.69 7.62 3dkbD1 TYR 3188 H 0.03 0.28 0.02 -0.55 8.29 8.07 3dkbD1 TYR 3188 HA -0.04 0.36 0.91 -0.75 4.56 5.04 3dkbD1 TYR 3188 HB2 -0.03 -0.23 -0.22 -0.04 3.06 2.54 3dkbD1 TYR 3188 HB3 -0.06 0.18 0.02 -0.04 2.98 3.07 3dkbD1 TYR 3188 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.02 3dkbD1 TYR 3188 HE2 -0.02 0.00 0.04 -0.04 6.85 6.84 3dkbD1 ASN 3189 H 0.09 0.37 0.16 -0.55 8.53 8.61 3dkbD1 ASN 3189 HA 0.00 -0.09 0.57 -0.75 4.76 4.49 3dkbD1 ASN 3189 HB2 -0.01 0.26 0.20 -0.04 2.88 3.29 3dkbD1 ASN 3189 HB3 -0.03 0.04 0.07 -0.04 2.79 2.83 3dkbD1 ASN 3189 HD21 -0.02 -0.11 -0.21 -0.04 7.03 6.66 3dkbD1 ASN 3189 HD22 -0.02 0.20 -0.14 -0.04 7.74 7.74 3dkbD1 SER 3190 H -0.00 0.02 0.19 -0.55 8.46 8.12 3dkbD1 SER 3190 HA 0.03 0.14 0.67 -0.75 4.49 4.57 3dkbD1 SER 3190 HB2 0.00 -0.04 0.13 -0.04 3.95 4.01 3dkbD1 SER 3190 HB3 0.15 0.06 -0.05 -0.04 3.93 4.04 3dkbD1 LEU 3191 H 0.01 0.05 0.16 -0.55 8.37 8.04 3dkbD1 LEU 3191 HA -0.41 0.20 0.81 -0.75 4.35 4.20 3dkbD1 LEU 3191 HB2 -0.18 -0.11 -0.01 -0.04 1.64 1.29 3dkbD1 LEU 3191 HB3 -0.41 -0.03 0.01 -0.04 1.64 1.17 3dkbD1 LEU 3191 HG -0.17 0.08 -0.03 -0.04 1.64 1.48 3dkbD1 LEU 3191 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.59 3dkbD1 LEU 3191 HD23 -0.50 0.11 -0.39 -0.04 0.89 0.07 3dkbD1 GLU 3192 H 0.56 0.13 0.11 -0.55 8.60 8.85 3dkbD1 GLU 3192 HA 0.17 0.29 0.85 -0.75 4.29 4.84 3dkbD1 GLU 3192 HB2 0.21 -0.06 0.12 -0.04 2.09 2.33 3dkbD1 GLU 3192 HB3 0.21 0.12 -0.08 -0.04 1.99 2.21 3dkbD1 GLU 3192 HG2 0.23 0.13 -0.00 -0.04 2.34 2.66 3dkbD1 GLU 3192 HG3 0.24 -0.20 -0.15 -0.04 2.34 2.18 3dkbD1 GLU 3193 H 0.20 0.21 0.06 -0.55 8.60 8.53 3dkbD1 GLU 3193 HA 0.21 0.11 0.27 -0.75 4.29 4.12 3dkbD1 GLU 3193 HB2 0.30 -0.05 0.09 -0.04 2.09 2.39 3dkbD1 GLU 3193 HB3 0.22 0.07 -0.05 -0.04 1.99 2.20 3dkbD1 GLU 3193 HG2 0.18 0.24 -0.09 -0.04 2.34 2.63 3dkbD1 GLU 3193 HG3 0.15 -0.01 -0.07 -0.04 2.34 2.37 3dkbD1 ILE 3194 H 0.43 0.13 -0.14 -0.55 8.25 8.12 3dkbD1 ILE 3194 HA 0.53 0.08 0.30 -0.75 4.18 4.33 3dkbD1 ILE 3194 HB 0.36 0.04 0.05 -0.04 1.89 2.29 3dkbD1 ILE 3194 HG12 -0.14 0.04 -0.08 -0.04 1.49 1.26 3dkbD1 ILE 3194 HG13 -0.27 0.01 -0.22 -0.04 1.21 0.70 3dkbD1 ILE 3194 HG23 -0.49 0.01 -0.08 -0.04 0.93 0.33 3dkbD1 ILE 3194 HD13 -0.31 -0.01 0.00 -0.04 0.88 0.52 3dkbD1 HIS 3195 H -0.00 0.21 -0.38 -0.55 8.41 7.70 3dkbD1 HIS 3195 HA -0.13 0.06 0.36 -0.75 4.63 4.17 3dkbD1 HIS 3195 HB2 -0.09 0.17 0.06 -0.04 3.26 3.37 3dkbD1 HIS 3195 HB3 -0.12 0.01 -0.03 -0.04 3.20 3.00 3dkbD1 HIS 3195 HD2 -0.16 0.04 -0.04 -0.04 6.97 6.77 3dkbD1 HIS 3195 HE1 -0.12 0.04 0.06 -0.04 7.75 7.70 3dkbD1 ILE 3196 H 0.04 0.38 -0.15 -0.55 8.25 7.96 3dkbD1 ILE 3196 HA -0.23 0.00 0.28 -0.75 4.18 3.47 3dkbD1 ILE 3196 HB -0.73 0.10 -0.04 -0.04 1.89 1.17 3dkbD1 ILE 3196 HG12 -0.42 -0.08 -0.14 -0.04 1.49 0.81 3dkbD1 ILE 3196 HG13 -0.14 0.05 -0.15 -0.04 1.21 0.92 3dkbD1 ILE 3196 HG23 -0.75 -0.00 -0.11 -0.04 0.93 0.02 3dkbD1 ILE 3196 HD13 -0.27 0.01 -0.15 -0.04 0.88 0.43 3dkbD1 PHE 3197 H 0.34 0.40 -0.28 -0.55 8.34 8.25 3dkbD1 PHE 3197 HA 0.24 0.05 0.34 -0.75 4.62 4.50 3dkbD1 PHE 3197 HB2 0.68 -0.03 -0.03 -0.04 3.15 3.73 3dkbD1 PHE 3197 HB3 0.23 0.11 0.10 -0.04 3.06 3.45 3dkbD1 PHE 3197 HD2 0.28 -0.03 -0.10 -0.04 7.28 7.39 3dkbD1 PHE 3197 HE2 0.21 0.01 -0.01 -0.04 7.38 7.54 3dkbD1 PHE 3197 HZ 0.23 -0.06 -0.03 -0.04 7.32 7.42 3dkbD1 VAL 3198 H -0.04 0.56 -0.06 -0.55 8.24 8.15 3dkbD1 VAL 3198 HA -0.60 0.01 0.39 -0.75 4.13 3.19 3dkbD1 VAL 3198 HB -0.26 0.07 0.09 -0.04 2.12 1.98 3dkbD1 VAL 3198 HG13 -0.46 -0.00 -0.07 -0.04 0.97 0.39 3dkbD1 VAL 3198 HG23 -0.80 0.07 0.01 -0.04 0.95 0.19 3dkbD1 LEU 3199 H -0.12 0.52 -0.30 -0.55 8.37 7.92 3dkbD1 LEU 3199 HA -0.05 -0.00 0.36 -0.75 4.35 3.89 3dkbD1 LEU 3199 HB2 -0.12 0.13 0.09 -0.04 1.64 1.71 3dkbD1 LEU 3199 HB3 -0.15 0.16 0.06 -0.04 1.64 1.66 3dkbD1 LEU 3199 HG -0.09 -0.06 -0.07 -0.04 1.64 1.37 3dkbD1 LEU 3199 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.53 3dkbD1 LEU 3199 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 3dkbD1 CYS 3200 H -0.13 0.48 -0.17 -0.55 8.50 8.14 3dkbD1 CYS 3200 HA -0.08 0.09 0.41 -0.75 4.58 4.25 3dkbD1 CYS 3200 HB2 -0.03 0.20 0.05 -0.04 2.97 3.15 3dkbD1 CYS 3200 HB3 -0.06 -0.08 0.12 -0.04 2.97 2.91 3dkbD1 ASN 3201 H -0.12 0.32 -0.51 -0.55 8.53 7.67 3dkbD1 ASN 3201 HA 0.05 0.06 0.58 -0.75 4.76 4.70 3dkbD1 ASN 3201 HB2 0.03 0.16 0.16 -0.04 2.88 3.19 3dkbD1 ASN 3201 HB3 0.37 -0.01 -0.04 -0.04 2.79 3.07 3dkbD1 ASN 3201 HD21 -1.08 -0.09 -0.04 -0.04 7.03 5.78 3dkbD1 ASN 3201 HD22 -0.55 0.13 -0.09 -0.04 7.74 7.19 3dkbD1 ILE 3202 H 0.05 0.41 -0.01 -0.55 8.25 8.15 3dkbD1 ILE 3202 HA 0.29 0.24 0.49 -0.75 4.18 4.45 3dkbD1 ILE 3202 HB 0.10 0.03 0.14 -0.04 1.89 2.12 3dkbD1 ILE 3202 HG12 0.20 0.19 0.07 -0.04 1.49 1.91 3dkbD1 ILE 3202 HG13 0.08 0.09 0.05 -0.04 1.21 1.39 3dkbD1 ILE 3202 HG23 0.30 0.01 -0.19 -0.04 0.93 1.01 3dkbD1 ILE 3202 HD13 0.08 -0.06 -0.18 -0.04 0.88 0.68 3dkbD1 LEU 3203 H 0.01 0.36 -0.34 -0.55 8.37 7.86 3dkbD1 LEU 3203 HA 0.16 -0.05 0.64 -0.75 4.35 4.34 3dkbD1 LEU 3203 HB2 -0.07 0.10 0.05 -0.04 1.64 1.68 3dkbD1 LEU 3203 HB3 -0.06 0.04 0.02 -0.04 1.64 1.59 3dkbD1 LEU 3203 HG -0.04 -0.01 -0.08 -0.04 1.64 1.48 3dkbD1 LEU 3203 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 3dkbD1 LEU 3203 HD23 -0.25 -0.03 -0.06 -0.04 0.89 0.52 3dkbD1 ARG 3204 H -0.14 0.08 -0.54 -0.55 8.46 7.31 3dkbD1 ARG 3204 HA -0.34 -0.05 0.37 -0.75 4.34 3.57 3dkbD1 ARG 3204 HB2 -0.53 0.06 -0.32 -0.04 1.90 1.07 3dkbD1 ARG 3204 HB3 -0.52 -0.06 0.36 -0.04 1.80 1.55 3dkbD1 ARG 3204 HG2 -1.73 -0.10 0.02 -0.04 1.67 -0.19 3dkbD1 ARG 3204 HG3 -1.61 0.09 -0.05 -0.04 1.67 0.06 3dkbD1 ARG 3204 HD2 -0.76 0.43 0.15 -0.04 3.22 3.01 3dkbD1 ARG 3204 HD3 -2.61 -0.16 0.00 -0.04 3.22 0.41 3dkbD1 ARG 3205 H -0.08 0.52 -0.00 -0.55 8.46 8.34 3dkbD1 ARG 3205 HA 0.01 0.26 0.66 -0.75 4.34 4.52 3dkbD1 ARG 3205 HB2 -0.04 0.12 -0.23 -0.04 1.90 1.71 3dkbD1 ARG 3205 HB3 -0.04 -0.19 -0.07 -0.04 1.80 1.46 3dkbD1 ARG 3205 HG2 0.05 -0.01 -0.03 -0.04 1.67 1.64 3dkbD1 ARG 3205 HG3 0.15 0.10 0.17 -0.04 1.67 2.05 3dkbD1 ARG 3205 HD2 0.44 -0.01 0.04 -0.04 3.22 3.64 3dkbD1 ARG 3205 HD3 0.08 -0.12 -0.02 -0.04 3.22 3.12 3dkbD1 PRO 3206 HA 0.03 0.19 0.73 -0.51 4.44 4.88 3dkbD1 PRO 3206 HB2 0.04 -0.08 -0.15 -0.04 2.28 2.04 3dkbD1 PRO 3206 HB3 0.06 -0.07 0.02 -0.04 2.02 1.99 3dkbD1 PRO 3206 HG2 0.01 -0.12 -0.20 -0.04 2.03 1.69 3dkbD1 PRO 3206 HG3 0.03 0.17 -0.12 -0.04 2.03 2.07 3dkbD1 PRO 3206 HD2 0.03 0.35 0.19 -0.04 3.68 4.21 3dkbD1 PRO 3206 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 3dkbD1 ILE 3207 H 0.07 0.51 0.38 -0.55 8.25 8.65 3dkbD1 ILE 3207 HA -0.10 0.22 1.02 -0.75 4.18 4.57 3dkbD1 ILE 3207 HB -0.11 -0.07 0.14 -0.04 1.89 1.81 3dkbD1 ILE 3207 HG12 -0.16 0.03 -0.11 -0.04 1.49 1.22 3dkbD1 ILE 3207 HG13 -0.09 0.17 -0.13 -0.04 1.21 1.12 3dkbD1 ILE 3207 HG23 -0.20 -0.03 -0.16 -0.04 0.93 0.51 3dkbD1 ILE 3207 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.54 3dkbD1 ILE 3208 H -0.06 0.86 0.38 -0.55 8.25 8.88 3dkbD1 ILE 3208 HA 0.14 0.26 1.15 -0.75 4.18 4.97 3dkbD1 ILE 3208 HB -0.00 -0.02 0.11 -0.04 1.89 1.93 3dkbD1 ILE 3208 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.34 3dkbD1 ILE 3208 HG13 0.02 -0.05 -0.47 -0.04 1.21 0.67 3dkbD1 ILE 3208 HG23 0.04 0.00 -0.16 -0.04 0.93 0.78 3dkbD1 ILE 3208 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 3dkbD1 VAL 3209 H 0.20 0.55 0.24 -0.55 8.24 8.68 3dkbD1 VAL 3209 HA 0.08 0.19 0.94 -0.75 4.13 4.59 3dkbD1 VAL 3209 HB 0.23 0.13 -0.00 -0.04 2.12 2.43 3dkbD1 VAL 3209 HG13 0.06 -0.05 -0.55 -0.04 0.97 0.38 3dkbD1 VAL 3209 HG23 0.13 -0.02 -0.23 -0.04 0.95 0.79 3dkbD1 ILE 3210 H 0.06 0.86 0.35 -0.55 8.25 8.98 3dkbD1 ILE 3210 HA 0.07 0.10 0.83 -0.75 4.18 4.42 3dkbD1 ILE 3210 HB 0.05 -0.07 0.24 -0.04 1.89 2.07 3dkbD1 ILE 3210 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 3dkbD1 ILE 3210 HG13 0.05 0.06 -0.04 -0.04 1.21 1.24 3dkbD1 ILE 3210 HG23 0.09 -0.00 -0.06 -0.04 0.93 0.92 3dkbD1 ILE 3210 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 3dkbD1 SER 3211 H 0.07 0.17 0.15 -0.55 8.46 8.30 3dkbD1 SER 3211 HA 0.08 0.29 1.07 -0.75 4.49 5.18 3dkbD1 SER 3211 HB2 0.15 0.10 0.05 -0.04 3.95 4.21 3dkbD1 SER 3211 HB3 0.08 -0.08 -0.11 -0.04 3.93 3.78 3dkbD1 ASP 3212 H 0.04 0.39 0.26 -0.55 8.40 8.54 3dkbD1 ASP 3212 HA 0.01 0.03 0.58 -0.75 4.63 4.50 3dkbD1 ASP 3212 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.74 3dkbD1 ASP 3212 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 3dkbD1 LYS 3213 H 0.01 0.11 0.21 -0.55 8.42 8.19 3dkbD1 LYS 3213 HA 0.01 0.20 0.71 -0.75 4.32 4.48 3dkbD1 LYS 3213 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 3dkbD1 LYS 3213 HB3 0.00 0.04 0.01 -0.04 1.79 1.81 3dkbD1 LYS 3213 HG2 -0.00 0.10 0.08 -0.04 1.46 1.60 3dkbD1 LYS 3213 HG3 -0.00 -0.15 0.14 -0.04 1.46 1.40 3dkbD1 LYS 3213 HD2 -0.02 0.12 -0.00 -0.04 1.69 1.75 3dkbD1 LYS 3213 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 3dkbD1 LYS 3213 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 3dkbD1 LYS 3213 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.92 3dkbD1 MET 3214 H -0.00 0.01 0.05 -0.55 8.47 7.98 3dkbD1 MET 3214 HA -0.00 0.00 0.37 -0.75 4.52 4.14 3dkbD1 MET 3214 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 3dkbD1 MET 3214 HB3 -0.01 0.00 0.07 -0.04 2.03 2.05 3dkbD1 MET 3214 HG2 -0.00 -0.03 0.12 -0.04 2.63 2.67 3dkbD1 MET 3214 HG3 -0.00 0.06 0.04 -0.04 2.56 2.62 3dkbD1 MET 3214 HE3 -0.01 0.02 0.01 -0.04 2.10 2.08 3dkbD1 LEU 3215 H -0.00 0.23 0.26 -0.55 8.37 8.31 3dkbD1 LEU 3215 HA -0.00 0.07 0.59 -0.75 4.35 4.25 3dkbD1 LEU 3215 HB2 0.00 0.20 -0.05 -0.04 1.64 1.75 3dkbD1 LEU 3215 HB3 0.01 -0.11 0.21 -0.04 1.64 1.71 3dkbD1 LEU 3215 HG -0.00 0.18 -0.31 -0.04 1.64 1.46 3dkbD1 LEU 3215 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 3dkbD1 LEU 3215 HD23 0.00 -0.04 0.01 -0.04 0.89 0.81 3dkbD1 ARG 3216 H -0.00 0.16 0.07 -0.55 8.46 8.13 3dkbD1 ARG 3216 HA -0.00 0.14 0.50 -0.75 4.34 4.23 3dkbD1 ARG 3216 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.94 3dkbD1 ARG 3216 HB3 -0.00 0.04 -0.01 -0.04 1.80 1.79 3dkbD1 ARG 3216 HG2 -0.00 0.05 0.14 -0.04 1.67 1.81 3dkbD1 ARG 3216 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 3dkbD1 ARG 3216 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 3dkbD1 ARG 3216 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 3dkbD1 SER 3217 H 0.00 -0.03 -0.42 -0.55 8.46 7.47 3dkbD1 SER 3217 HA 0.00 0.24 0.73 -0.75 4.49 4.71 3dkbD1 SER 3217 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.86 3dkbD1 SER 3217 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 3dkbD1 LEU 3218 H 0.00 0.38 -0.43 -0.55 8.37 7.78 3dkbD1 LEU 3218 HA 0.01 0.02 0.40 -0.75 4.35 4.03 3dkbD1 LEU 3218 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 3dkbD1 LEU 3218 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3dkbD1 LEU 3218 HG 0.02 -0.23 0.02 -0.04 1.64 1.41 3dkbD1 LEU 3218 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 3dkbD1 LEU 3218 HD23 0.02 0.02 0.00 -0.04 0.89 0.88 3dkbD1 GLU 3219 H 0.02 0.13 0.07 -0.55 8.60 8.27 3dkbD1 GLU 3219 HA 0.01 0.18 0.71 -0.75 4.29 4.44 3dkbD1 GLU 3219 HB2 0.02 -0.02 0.18 -0.04 2.09 2.22 3dkbD1 GLU 3219 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 3dkbD1 GLU 3219 HG2 0.01 0.16 -0.30 -0.04 2.34 2.18 3dkbD1 GLU 3219 HG3 0.01 0.09 -0.38 -0.04 2.34 2.02 3dkbD1 SER 3220 H 0.02 0.19 -0.02 -0.55 8.46 8.09 3dkbD1 SER 3220 HA 0.03 0.18 0.68 -0.75 4.49 4.63 3dkbD1 SER 3220 HB2 0.03 0.01 0.21 -0.04 3.95 4.16 3dkbD1 SER 3220 HB3 0.02 -0.00 0.34 -0.04 3.93 4.25 3dkbD1 GLY 3221 H 0.02 0.25 -0.58 -0.55 8.43 7.57 3dkbD1 GLY 3221 HA2 0.01 0.06 0.12 -0.51 4.01 3.69 3dkbD1 GLY 3221 HA3 0.01 0.27 0.79 -0.51 4.01 4.57 3dkbD1 PRO 3226 HA 0.04 -0.03 0.22 -0.51 4.44 4.16 3dkbD1 PRO 3226 HB2 0.02 -0.03 -0.12 -0.04 2.28 2.11 3dkbD1 PRO 3226 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 3dkbD1 PRO 3226 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 3dkbD1 PRO 3226 HG3 0.02 -0.02 0.06 -0.04 2.03 2.05 3dkbD1 PRO 3226 HD2 0.02 -0.03 0.06 -0.04 3.68 3.69 3dkbD1 PRO 3226 HD3 0.02 0.08 0.15 -0.04 3.65 3.86 3dkbD1 LEU 3227 H 0.04 0.15 0.07 -0.55 8.37 8.09 3dkbD1 LEU 3227 HA 0.05 -0.05 0.34 -0.75 4.35 3.94 3dkbD1 LEU 3227 HB2 0.02 0.03 -0.43 -0.04 1.64 1.22 3dkbD1 LEU 3227 HB3 -0.02 0.08 0.40 -0.04 1.64 2.06 3dkbD1 LEU 3227 HG 0.08 -0.02 -0.01 -0.04 1.64 1.64 3dkbD1 LEU 3227 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.80 3dkbD1 LEU 3227 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.75 3dkbD1 LYS 3228 H 0.04 0.11 0.02 -0.55 8.42 8.04 3dkbD1 LYS 3228 HA 0.03 0.14 0.51 -0.75 4.32 4.25 3dkbD1 LYS 3228 HB2 0.00 0.01 0.22 -0.04 1.87 2.06 3dkbD1 LYS 3228 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 3dkbD1 LYS 3228 HG2 0.01 -0.09 0.08 -0.04 1.46 1.43 3dkbD1 LYS 3228 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 3dkbD1 LYS 3228 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 3dkbD1 LYS 3228 HD3 0.02 -0.01 -0.32 -0.04 1.68 1.33 3dkbD1 LYS 3228 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 3dkbD1 LYS 3228 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3dkbD1 VAL 3229 H -0.01 0.42 0.04 -0.55 8.24 8.14 3dkbD1 VAL 3229 HA 0.12 0.05 0.44 -0.75 4.13 4.00 3dkbD1 VAL 3229 HB -0.14 -0.01 -0.19 -0.04 2.12 1.74 3dkbD1 VAL 3229 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.73 3dkbD1 VAL 3229 HG23 -0.65 0.05 -0.02 -0.04 0.95 0.29 3dkbD1 GLY 3230 H 0.06 0.01 -0.10 -0.55 8.43 7.85 3dkbD1 GLY 3230 HA2 0.09 0.12 0.31 -0.51 4.01 4.02 3dkbD1 GLY 3230 HA3 0.07 -0.04 0.29 -0.51 4.01 3.81 3dkbD1 GLY 3231 H 0.09 0.46 0.38 -0.55 8.43 8.81 3dkbD1 GLY 3231 HA2 0.02 -0.08 0.37 -0.51 4.01 3.81 3dkbD1 GLY 3231 HA3 0.27 0.20 0.92 -0.51 4.01 4.89 3dkbD1 ILE 3232 H -0.05 0.73 0.44 -0.55 8.25 8.83 3dkbD1 ILE 3232 HA 0.04 0.23 1.12 -0.75 4.18 4.81 3dkbD1 ILE 3232 HB -0.05 -0.06 0.10 -0.04 1.89 1.83 3dkbD1 ILE 3232 HG12 0.01 0.06 -0.12 -0.04 1.49 1.40 3dkbD1 ILE 3232 HG13 -0.03 -0.08 -0.26 -0.04 1.21 0.80 3dkbD1 ILE 3232 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.64 3dkbD1 ILE 3232 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 3dkbD1 TYR 3233 H 0.27 0.90 0.33 -0.55 8.29 9.24 3dkbD1 TYR 3233 HA 0.20 0.09 0.92 -0.75 4.56 5.02 3dkbD1 TYR 3233 HB2 0.00 -0.02 0.24 -0.04 3.06 3.25 3dkbD1 TYR 3233 HB3 0.14 -0.01 -0.05 -0.04 2.98 3.03 3dkbD1 TYR 3233 HD2 0.08 0.15 -0.12 -0.04 7.15 7.21 3dkbD1 TYR 3233 HE2 -0.18 -0.04 -0.12 -0.04 6.85 6.47 3dkbD1 LEU 3234 H 0.23 0.19 0.07 -0.55 8.37 8.31 3dkbD1 LEU 3234 HA 0.03 0.26 0.69 -0.75 4.35 4.57 3dkbD1 LEU 3234 HB2 -0.04 -0.06 0.01 -0.04 1.64 1.51 3dkbD1 LEU 3234 HB3 -0.42 0.08 -0.11 -0.04 1.64 1.15 3dkbD1 LEU 3234 HG 0.02 -0.05 -0.23 -0.04 1.64 1.33 3dkbD1 LEU 3234 HD13 -0.07 -0.00 -0.19 -0.04 0.93 0.63 3dkbD1 LEU 3234 HD23 0.05 0.03 -0.20 -0.04 0.89 0.73 3dkbD1 PRO 3235 HA -0.06 0.04 0.31 -0.51 4.44 4.22 3dkbD1 PRO 3235 HB2 0.14 0.01 0.09 -0.04 2.28 2.48 3dkbD1 PRO 3235 HB3 0.00 0.24 -0.15 -0.04 2.02 2.07 3dkbD1 PRO 3235 HG2 0.42 0.01 -0.17 -0.04 2.03 2.25 3dkbD1 PRO 3235 HG3 0.14 0.16 -0.24 -0.04 2.03 2.06 3dkbD1 PRO 3235 HD2 0.04 0.09 0.02 -0.04 3.68 3.79 3dkbD1 PRO 3235 HD3 0.05 0.19 -0.13 -0.04 3.65 3.72 3dkbD1 LEU 3236 H 0.09 0.58 -0.23 -0.55 8.37 8.26 3dkbD1 LEU 3236 HA 0.04 0.13 0.26 -0.75 4.35 4.03 3dkbD1 LEU 3236 HB2 0.47 0.07 0.07 -0.04 1.64 2.20 3dkbD1 LEU 3236 HB3 0.26 -0.05 -0.02 -0.04 1.64 1.79 3dkbD1 LEU 3236 HG 0.05 -0.05 0.01 -0.04 1.64 1.61 3dkbD1 LEU 3236 HD13 -0.33 0.03 -0.17 -0.04 0.93 0.41 3dkbD1 LEU 3236 HD23 0.19 0.00 -0.01 -0.04 0.89 1.04 3dkbD1 HIS 3237 H 0.33 0.07 -0.49 -0.55 8.41 7.78 3dkbD1 HIS 3237 HA -0.03 0.04 0.50 -0.75 4.63 4.39 3dkbD1 HIS 3237 HB2 0.14 0.02 -0.00 -0.04 3.26 3.38 3dkbD1 HIS 3237 HB3 -0.15 0.02 0.09 -0.04 3.20 3.11 3dkbD1 HIS 3237 HD2 -0.42 0.05 0.03 -0.04 6.97 6.58 3dkbD1 HIS 3237 HE1 -0.19 0.02 -0.23 -0.04 7.75 7.31 3dkbD1 TRP 3238 H 0.43 0.45 -0.45 -0.55 7.97 7.85 3dkbD1 TRP 3238 HA 0.04 0.10 0.73 -0.75 4.62 4.73 3dkbD1 TRP 3238 HB2 0.12 0.11 -0.06 -0.04 3.23 3.36 3dkbD1 TRP 3238 HB3 0.03 0.05 -0.01 -0.04 3.23 3.26 3dkbD1 TRP 3238 HD1 0.08 -0.21 -0.22 -0.04 7.22 6.83 3dkbD1 TRP 3238 HE1 0.03 -0.02 -0.11 -0.04 10.20 10.06 3dkbD1 TRP 3238 HE3 -0.06 -0.03 0.05 -0.04 7.59 7.50 3dkbD1 TRP 3238 HZ2 -0.76 0.08 -0.08 -0.04 7.44 6.64 3dkbD1 TRP 3238 HZ3 -0.17 -0.05 0.04 -0.04 7.13 6.90 3dkbD1 TRP 3238 HH2 -1.13 -0.04 -0.00 -0.04 7.19 5.97 3dkbD1 PRO 3239 HA 0.10 0.13 0.69 -0.51 4.44 4.85 3dkbD1 PRO 3239 HB2 0.01 -0.08 0.06 -0.04 2.28 2.23 3dkbD1 PRO 3239 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 3dkbD1 PRO 3239 HG2 0.13 -0.09 0.16 -0.04 2.03 2.19 3dkbD1 PRO 3239 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 3dkbD1 PRO 3239 HD2 0.28 0.16 0.23 -0.04 3.68 4.31 3dkbD1 PRO 3239 HD3 0.06 0.14 0.04 -0.04 3.65 3.85 3dkbD1 ALA 3240 H -0.45 0.13 0.09 -0.55 8.40 7.62 3dkbD1 ALA 3240 HA -0.63 0.13 0.21 -0.75 4.34 3.29 3dkbD1 ALA 3240 HB3 -0.68 0.07 -0.07 -0.04 1.41 0.69 3dkbD1 GLN 3241 H -0.08 -0.12 -0.70 -0.55 8.47 7.02 3dkbD1 GLN 3241 HA -0.04 0.15 0.51 -0.75 4.36 4.22 3dkbD1 GLN 3241 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.10 3dkbD1 GLN 3241 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 3dkbD1 GLN 3241 HG2 -0.05 -0.13 -0.02 -0.04 2.40 2.16 3dkbD1 GLN 3241 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 3dkbD1 GLN 3241 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.88 3dkbD1 GLN 3241 HE22 -0.09 -0.09 -0.07 -0.04 7.69 7.39 3dkbD1 GLU 3242 H 0.05 0.34 -0.03 -0.55 8.60 8.41 3dkbD1 GLU 3242 HA 0.04 0.12 0.69 -0.75 4.29 4.39 3dkbD1 GLU 3242 HB2 0.33 0.04 0.11 -0.04 2.09 2.53 3dkbD1 GLU 3242 HB3 0.18 0.01 0.19 -0.04 1.99 2.33 3dkbD1 GLU 3242 HG2 0.12 0.01 -0.00 -0.04 2.34 2.43 3dkbD1 GLU 3242 HG3 0.12 -0.12 0.01 -0.04 2.34 2.31 3dkbD1 CYS 3243 H -0.03 0.18 -0.59 -0.55 8.50 7.51 3dkbD1 CYS 3243 HA -0.18 0.25 0.97 -0.75 4.58 4.87 3dkbD1 CYS 3243 HB2 -0.00 -0.02 -0.15 -0.04 2.97 2.76 3dkbD1 CYS 3243 HB3 0.01 0.12 -0.10 -0.04 2.97 2.95 3dkbD1 TYR 3244 H -0.01 0.67 0.35 -0.55 8.29 8.74 3dkbD1 TYR 3244 HA -0.02 -0.01 0.66 -0.75 4.56 4.44 3dkbD1 TYR 3244 HB2 -0.17 0.04 0.12 -0.04 3.06 3.01 3dkbD1 TYR 3244 HB3 -0.05 0.07 0.22 -0.04 2.98 3.18 3dkbD1 TYR 3244 HD2 0.06 0.09 0.06 -0.04 7.15 7.32 3dkbD1 TYR 3244 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 3dkbD1 ARG 3245 H -0.23 0.08 0.16 -0.55 8.46 7.92 3dkbD1 ARG 3245 HA -0.13 0.44 0.59 -0.75 4.34 4.48 3dkbD1 ARG 3245 HB2 -0.39 -0.09 0.03 -0.04 1.90 1.40 3dkbD1 ARG 3245 HB3 -0.26 -0.12 -0.07 -0.04 1.80 1.31 3dkbD1 ARG 3245 HG2 -0.10 0.11 -0.06 -0.04 1.67 1.58 3dkbD1 ARG 3245 HG3 -0.12 -0.09 -0.01 -0.04 1.67 1.41 3dkbD1 ARG 3245 HD2 -0.09 0.02 -0.37 -0.04 3.22 2.74 3dkbD1 ARG 3245 HD3 -0.12 0.09 0.00 -0.04 3.22 3.15 3dkbD1 TYR 3246 H -0.40 0.11 -0.37 -0.55 8.29 7.08 3dkbD1 TYR 3246 HA -0.14 0.24 0.91 -0.75 4.56 4.82 3dkbD1 TYR 3246 HB2 -0.49 0.01 0.06 -0.04 3.06 2.61 3dkbD1 TYR 3246 HB3 -0.08 -0.05 0.06 -0.04 2.98 2.87 3dkbD1 TYR 3246 HD2 -0.68 -0.01 -0.14 -0.04 7.15 6.29 3dkbD1 TYR 3246 HE2 -0.10 0.01 -0.20 -0.04 6.85 6.52 3dkbD1 PRO 3247 HA -0.00 0.41 0.60 -0.51 4.44 4.93 3dkbD1 PRO 3247 HB2 -0.04 -0.04 -0.15 -0.04 2.28 2.01 3dkbD1 PRO 3247 HB3 -0.01 -0.02 -0.09 -0.04 2.02 1.87 3dkbD1 PRO 3247 HG2 0.03 -0.05 -0.16 -0.04 2.03 1.81 3dkbD1 PRO 3247 HG3 0.01 -0.02 -0.10 -0.04 2.03 1.89 3dkbD1 PRO 3247 HD2 0.14 -0.01 0.25 -0.04 3.68 4.02 3dkbD1 PRO 3247 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 3dkbD1 ILE 3248 H -0.14 0.61 0.41 -0.55 8.25 8.58 3dkbD1 ILE 3248 HA -1.02 0.13 0.76 -0.75 4.18 3.29 3dkbD1 ILE 3248 HB -0.25 -0.03 0.16 -0.04 1.89 1.72 3dkbD1 ILE 3248 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.40 3dkbD1 ILE 3248 HG13 -0.07 0.15 -0.19 -0.04 1.21 1.06 3dkbD1 ILE 3248 HG23 -0.51 -0.05 -0.16 -0.04 0.93 0.17 3dkbD1 ILE 3248 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.58 3dkbD1 VAL 3249 H -1.42 0.22 0.09 -0.55 8.24 6.58 3dkbD1 VAL 3249 HA -0.16 0.32 1.11 -0.75 4.13 4.64 3dkbD1 VAL 3249 HB 0.02 0.11 0.17 -0.04 2.12 2.38 3dkbD1 VAL 3249 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 3dkbD1 VAL 3249 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 3dkbD1 LEU 3250 H -0.04 0.69 0.39 -0.55 8.37 8.86 3dkbD1 LEU 3250 HA 0.03 0.15 1.07 -0.75 4.35 4.84 3dkbD1 LEU 3250 HB2 0.09 -0.03 -0.05 -0.04 1.64 1.61 3dkbD1 LEU 3250 HB3 0.23 -0.01 0.05 -0.04 1.64 1.87 3dkbD1 LEU 3250 HG -0.14 0.04 -0.34 -0.04 1.64 1.17 3dkbD1 LEU 3250 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.66 3dkbD1 LEU 3250 HD23 -0.04 0.04 -0.31 -0.04 0.89 0.55 3dkbD1 GLY 3251 H 0.08 0.67 0.35 -0.55 8.43 8.99 3dkbD1 GLY 3251 HA2 0.05 0.32 1.00 -0.51 4.01 4.86 3dkbD1 GLY 3251 HA3 0.03 -0.03 0.25 -0.51 4.01 3.76 3dkbD1 TYR 3252 H 0.04 0.66 0.29 -0.55 8.29 8.74 3dkbD1 TYR 3252 HA -0.29 0.36 0.87 -0.75 4.56 4.75 3dkbD1 TYR 3252 HB2 -0.50 -0.01 -0.38 -0.04 3.06 2.13 3dkbD1 TYR 3252 HB3 -0.21 -0.06 -0.10 -0.04 2.98 2.57 3dkbD1 TYR 3252 HD2 -1.05 -0.01 -0.26 -0.04 7.15 5.79 3dkbD1 TYR 3252 HE2 -0.28 0.07 -0.22 -0.04 6.85 6.37 3dkbD1 ASP 3253 H -0.70 0.18 0.10 -0.55 8.40 7.43 3dkbD1 ASP 3253 HA -0.16 0.19 0.84 -0.75 4.63 4.74 3dkbD1 ASP 3253 HB2 -0.13 -0.03 0.20 -0.04 2.71 2.71 3dkbD1 ASP 3253 HB3 -0.11 0.04 0.01 -0.04 2.70 2.60 3dkbD1 SER 3254 H -0.16 0.08 0.12 -0.55 8.46 7.95 3dkbD1 SER 3254 HA -0.08 0.15 0.44 -0.75 4.49 4.25 3dkbD1 SER 3254 HB2 -0.01 0.09 0.04 -0.04 3.95 4.03 3dkbD1 SER 3254 HB3 -0.05 0.02 0.13 -0.04 3.93 3.99 3dkbD1 HIS 3255 H -0.12 0.00 -0.09 -0.55 8.41 7.66 3dkbD1 HIS 3255 HA -0.06 0.20 0.43 -0.75 4.63 4.45 3dkbD1 HIS 3255 HB2 0.02 0.03 -0.36 -0.04 3.26 2.92 3dkbD1 HIS 3255 HB3 0.05 -0.04 0.13 -0.04 3.20 3.30 3dkbD1 HIS 3255 HD2 0.09 0.03 -0.01 -0.04 6.97 7.03 3dkbD1 HIS 3255 HE1 0.18 0.00 -0.04 -0.04 7.75 7.85 3dkbD1 HIS 3256 H -0.83 0.13 -0.05 -0.55 8.41 7.12 3dkbD1 HIS 3256 HA 0.11 0.11 0.83 -0.75 4.63 4.93 3dkbD1 HIS 3256 HB2 -0.05 0.04 -0.23 -0.04 3.26 2.99 3dkbD1 HIS 3256 HB3 -0.16 -0.11 0.01 -0.04 3.20 2.89 3dkbD1 HIS 3256 HD2 0.08 -0.06 0.11 -0.04 6.97 7.06 3dkbD1 HIS 3256 HE1 0.03 -0.11 0.07 -0.04 7.75 7.70 3dkbD1 PHE 3257 H 0.02 0.05 0.07 -0.55 8.34 7.93 3dkbD1 PHE 3257 HA 0.09 0.43 0.99 -0.75 4.62 5.37 3dkbD1 PHE 3257 HB2 -0.04 -0.19 -0.35 -0.04 3.15 2.53 3dkbD1 PHE 3257 HB3 -0.03 0.08 -0.10 -0.04 3.06 2.97 3dkbD1 PHE 3257 HD2 0.09 -0.03 -0.15 -0.04 7.28 7.15 3dkbD1 PHE 3257 HE2 -0.12 0.06 -0.18 -0.04 7.38 7.10 3dkbD1 PHE 3257 HZ -0.40 0.01 -0.19 -0.04 7.32 6.70 3dkbD1 VAL 3258 H 0.10 0.51 0.34 -0.55 8.24 8.63 3dkbD1 VAL 3258 HA 0.01 0.16 0.71 -0.75 4.13 4.26 3dkbD1 VAL 3258 HB 0.03 -0.07 -0.16 -0.04 2.12 1.88 3dkbD1 VAL 3258 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 3dkbD1 VAL 3258 HG23 0.07 0.03 -0.13 -0.04 0.95 0.89 3dkbD1 PRO 3259 HA 0.10 0.19 0.84 -0.51 4.44 5.06 3dkbD1 PRO 3259 HB2 0.08 -0.04 0.06 -0.04 2.28 2.35 3dkbD1 PRO 3259 HB3 0.20 0.13 0.12 -0.04 2.02 2.43 3dkbD1 PRO 3259 HG2 0.05 -0.00 0.08 -0.04 2.03 2.12 3dkbD1 PRO 3259 HG3 0.07 0.07 0.21 -0.04 2.03 2.34 3dkbD1 PRO 3259 HD2 0.04 0.09 0.32 -0.04 3.68 4.08 3dkbD1 PRO 3259 HD3 0.05 0.08 0.19 -0.04 3.65 3.93 3dkbD1 LEU 3260 H 0.14 0.78 0.18 -0.55 8.37 8.93 3dkbD1 LEU 3260 HA 0.04 0.23 0.69 -0.75 4.35 4.55 3dkbD1 LEU 3260 HB2 0.06 0.03 -0.06 -0.04 1.64 1.64 3dkbD1 LEU 3260 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 3dkbD1 LEU 3260 HG 0.04 -0.10 -0.57 -0.04 1.64 0.98 3dkbD1 LEU 3260 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 3dkbD1 LEU 3260 HD23 0.02 0.01 -0.32 -0.04 0.89 0.55 3dkbD1 VAL 3261 H 0.01 0.31 -0.05 -0.55 8.24 7.96 3dkbD1 VAL 3261 HA -0.06 0.14 0.65 -0.75 4.13 4.11 3dkbD1 VAL 3261 HB -0.23 0.16 0.14 -0.04 2.12 2.15 3dkbD1 VAL 3261 HG13 -0.20 -0.01 -0.02 -0.04 0.97 0.70 3dkbD1 VAL 3261 HG23 -0.13 0.01 -0.06 -0.04 0.95 0.74 3dkbD1 THR 3262 H -0.10 0.19 0.24 -0.55 8.28 8.06 3dkbD1 THR 3262 HA -0.05 0.18 0.59 -0.75 4.39 4.35 3dkbD1 THR 3262 HB -0.06 0.00 0.04 -0.04 4.32 4.25 3dkbD1 THR 3262 HG23 -0.04 0.05 0.01 -0.04 1.22 1.21 3dkbD1 LEU 3263 H -0.06 0.35 0.20 -0.55 8.37 8.31 3dkbD1 LEU 3263 HA -0.11 0.06 0.68 -0.75 4.35 4.23 3dkbD1 LEU 3263 HB2 -0.06 0.07 0.09 -0.04 1.64 1.69 3dkbD1 LEU 3263 HB3 -0.06 -0.13 -0.10 -0.04 1.64 1.32 3dkbD1 LEU 3263 HG -0.09 0.08 -0.20 -0.04 1.64 1.39 3dkbD1 LEU 3263 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.71 3dkbD1 LEU 3263 HD23 -0.13 -0.02 -0.14 -0.04 0.89 0.55 3dkbD1 LYS 3264 H -0.08 0.27 0.12 -0.55 8.42 8.17 3dkbD1 LYS 3264 HA -0.05 0.15 0.43 -0.75 4.32 4.09 3dkbD1 LYS 3264 HB2 -0.06 0.35 -0.01 -0.04 1.87 2.11 3dkbD1 LYS 3264 HB3 -0.05 -0.27 0.15 -0.04 1.79 1.59 3dkbD1 LYS 3264 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.21 3dkbD1 LYS 3264 HG3 -0.05 0.01 -0.03 -0.04 1.46 1.36 3dkbD1 LYS 3264 HD2 -0.10 -0.10 -0.03 -0.04 1.69 1.42 3dkbD1 LYS 3264 HD3 -0.07 0.01 -0.05 -0.04 1.68 1.53 3dkbD1 LYS 3264 HE2 -0.03 0.08 -0.16 -0.04 2.99 2.84 3dkbD1 LYS 3264 HE3 -0.01 0.02 -0.47 -0.04 2.99 2.49 3dkbD1 ASP 3265 H -0.03 -0.11 -0.02 -0.55 8.40 7.69 3dkbD1 ASP 3265 HA -0.02 0.37 1.13 -0.75 4.63 5.36 3dkbD1 ASP 3265 HB2 -0.01 -0.20 0.21 -0.04 2.71 2.68 3dkbD1 ASP 3265 HB3 -0.01 0.07 0.06 -0.04 2.70 2.78 3dkbD1 SER 3266 H -0.00 -0.07 0.10 -0.55 8.46 7.94 3dkbD1 SER 3266 HA -0.00 -0.04 0.35 -0.75 4.49 4.05 3dkbD1 SER 3266 HB2 0.00 0.00 0.07 -0.04 3.95 3.98 3dkbD1 SER 3266 HB3 0.01 -0.11 0.10 -0.04 3.93 3.89 3dkbD1 GLY 3267 H -0.00 -0.03 0.10 -0.55 8.43 7.96 3dkbD1 GLY 3267 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 3dkbD1 GLY 3267 HA3 -0.01 0.03 0.32 -0.51 4.01 3.83 3dkbD1 PRO 3268 HA -0.01 0.17 0.57 -0.51 4.44 4.66 3dkbD1 PRO 3268 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 3dkbD1 PRO 3268 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 3dkbD1 PRO 3268 HG2 -0.01 0.08 -0.07 -0.04 2.03 1.99 3dkbD1 PRO 3268 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 3dkbD1 PRO 3268 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 3dkbD1 PRO 3268 HD3 -0.01 0.05 0.15 -0.04 3.65 3.80 3dkbD1 GLU 3269 H -0.02 -0.03 -0.25 -0.55 8.60 7.76 3dkbD1 GLU 3269 HA -0.02 0.08 0.38 -0.75 4.29 3.98 3dkbD1 GLU 3269 HB2 -0.04 -0.02 -0.30 -0.04 2.09 1.70 3dkbD1 GLU 3269 HB3 -0.04 0.04 -0.51 -0.04 1.99 1.44 3dkbD1 GLU 3269 HG2 -0.04 0.14 -0.24 -0.04 2.34 2.16 3dkbD1 GLU 3269 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.18 3dkbD1 ILE 3270 H -0.03 0.00 0.25 -0.55 8.25 7.92 3dkbD1 ILE 3270 HA -0.01 0.30 0.92 -0.75 4.18 4.64 3dkbD1 ILE 3270 HB -0.00 0.02 -0.01 -0.04 1.89 1.85 3dkbD1 ILE 3270 HG12 -0.02 -0.08 -0.24 -0.04 1.49 1.11 3dkbD1 ILE 3270 HG13 -0.01 -0.00 -0.13 -0.04 1.21 1.02 3dkbD1 ILE 3270 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 3dkbD1 ILE 3270 HD13 -0.02 -0.03 0.09 -0.04 0.88 0.87 3dkbD1 ARG 3271 H -0.00 0.20 0.13 -0.55 8.46 8.24 3dkbD1 ARG 3271 HA -0.02 0.06 0.68 -0.75 4.34 4.31 3dkbD1 ARG 3271 HB2 0.02 0.00 0.27 -0.04 1.90 2.15 3dkbD1 ARG 3271 HB3 0.02 0.08 0.11 -0.04 1.80 1.97 3dkbD1 ARG 3271 HG2 -0.02 -0.00 0.00 -0.04 1.67 1.61 3dkbD1 ARG 3271 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 3dkbD1 ARG 3271 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.11 3dkbD1 ARG 3271 HD3 -0.02 0.19 -0.15 -0.04 3.22 3.20 3dkbD1 ALA 3272 H -0.03 0.38 0.25 -0.55 8.40 8.46 3dkbD1 ALA 3272 HA 0.01 0.25 0.60 -0.75 4.34 4.44 3dkbD1 ALA 3272 HB3 -0.02 -0.01 -0.32 -0.04 1.41 1.01 3dkbD1 VAL 3273 H -0.01 0.66 0.14 -0.55 8.24 8.48 3dkbD1 VAL 3273 HA -0.07 0.19 0.92 -0.75 4.13 4.41 3dkbD1 VAL 3273 HB -0.00 0.01 -0.08 -0.04 2.12 2.01 3dkbD1 VAL 3273 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 3dkbD1 VAL 3273 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 3dkbD1 PRO 3274 HA 0.09 0.08 0.54 -0.51 4.44 4.63 3dkbD1 PRO 3274 HB2 0.55 0.08 0.04 -0.04 2.28 2.91 3dkbD1 PRO 3274 HB3 0.22 -0.00 0.03 -0.04 2.02 2.23 3dkbD1 PRO 3274 HG2 -0.18 0.06 0.11 -0.04 2.03 1.97 3dkbD1 PRO 3274 HG3 -0.86 -0.04 0.04 -0.04 2.03 1.13 3dkbD1 PRO 3274 HD2 -0.22 0.17 0.21 -0.04 3.68 3.81 3dkbD1 PRO 3274 HD3 -0.17 0.10 -0.07 -0.04 3.65 3.47 3dkbD1 LEU 3275 H 0.11 0.90 0.43 -0.55 8.37 9.26 3dkbD1 LEU 3275 HA 0.07 0.19 0.77 -0.75 4.35 4.63 3dkbD1 LEU 3275 HB2 0.05 -0.03 0.03 -0.04 1.64 1.64 3dkbD1 LEU 3275 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 3dkbD1 LEU 3275 HG 0.04 -0.07 -0.18 -0.04 1.64 1.38 3dkbD1 LEU 3275 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.70 3dkbD1 LEU 3275 HD23 0.03 0.04 -0.17 -0.04 0.89 0.74 3dkbD1 VAL 3276 H 0.24 0.21 -0.43 -0.55 8.24 7.71 3dkbD1 VAL 3276 HA 0.08 0.15 0.74 -0.75 4.13 4.34 3dkbD1 VAL 3276 HB 0.19 0.03 -0.20 -0.04 2.12 2.10 3dkbD1 VAL 3276 HG13 0.09 -0.03 -0.30 -0.04 0.97 0.70 3dkbD1 VAL 3276 HG23 0.32 -0.02 -0.15 -0.04 0.95 1.06 3dkbD1 ASN 3277 H 0.01 0.67 0.22 -0.55 8.53 8.89 3dkbD1 ASN 3277 HA -0.10 0.23 0.90 -0.75 4.76 5.03 3dkbD1 ASN 3277 HB2 -0.08 -0.11 0.07 -0.04 2.88 2.72 3dkbD1 ASN 3277 HB3 -0.10 0.05 -0.01 -0.04 2.79 2.68 3dkbD1 ASN 3277 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.92 3dkbD1 ASN 3277 HD22 0.04 0.08 -0.00 -0.04 7.74 7.82 3dkbD1 ARG 3278 H -0.76 0.28 0.10 -0.55 8.46 7.53 3dkbD1 ARG 3278 HA -0.83 0.07 0.54 -0.75 4.34 3.36 3dkbD1 ARG 3278 HB2 -1.77 -0.06 0.11 -0.04 1.90 0.13 3dkbD1 ARG 3278 HB3 -0.85 0.17 0.27 -0.04 1.80 1.35 3dkbD1 ARG 3278 HG2 -0.36 0.08 0.11 -0.04 1.67 1.46 3dkbD1 ARG 3278 HG3 -1.08 -0.03 0.02 -0.04 1.67 0.55 3dkbD1 ARG 3278 HD2 -0.42 -0.04 0.04 -0.04 3.22 2.76 3dkbD1 ARG 3278 HD3 -0.31 0.05 0.12 -0.04 3.22 3.03 3dkbD1 ASP 3279 H -0.20 0.43 -0.12 -0.55 8.40 7.96 3dkbD1 ASP 3279 HA -0.09 0.03 0.27 -0.75 4.63 4.08 3dkbD1 ASP 3279 HB2 -0.10 -0.08 0.05 -0.04 2.71 2.54 3dkbD1 ASP 3279 HB3 -0.16 0.11 -0.07 -0.04 2.70 2.55 3dkbD1 ARG 3280 H -0.12 0.09 0.08 -0.55 8.46 7.96 3dkbD1 ARG 3280 HA -0.07 0.16 0.53 -0.75 4.34 4.21 3dkbD1 ARG 3280 HB2 -0.15 -0.04 0.25 -0.04 1.90 1.92 3dkbD1 ARG 3280 HB3 -0.13 0.03 0.11 -0.04 1.80 1.77 3dkbD1 ARG 3280 HG2 -0.05 0.05 0.04 -0.04 1.67 1.66 3dkbD1 ARG 3280 HG3 -0.07 -0.04 0.07 -0.04 1.67 1.60 3dkbD1 ARG 3280 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 3dkbD1 ARG 3280 HD3 -0.07 -0.02 0.05 -0.04 3.22 3.14 3dkbD1 GLY 3281 H -0.65 0.45 0.08 -0.55 8.43 7.77 3dkbD1 GLY 3281 HA2 -3.15 0.01 0.32 -0.51 4.01 0.68 3dkbD1 GLY 3281 HA3 -1.00 0.10 0.52 -0.51 4.01 3.12 3dkbD1 ARG 3282 H -0.56 0.07 -0.81 -0.55 8.46 6.61 3dkbD1 ARG 3282 HA -0.20 0.21 0.80 -0.75 4.34 4.40 3dkbD1 ARG 3282 HB2 -0.14 -0.06 -0.18 -0.04 1.90 1.48 3dkbD1 ARG 3282 HB3 -0.06 -0.01 -0.02 -0.04 1.80 1.67 3dkbD1 ARG 3282 HG2 -0.12 -0.00 -0.07 -0.04 1.67 1.44 3dkbD1 ARG 3282 HG3 -0.23 0.04 -0.24 -0.04 1.67 1.20 3dkbD1 ARG 3282 HD2 -0.31 0.20 -0.11 -0.04 3.22 2.96 3dkbD1 ARG 3282 HD3 -0.16 -0.07 -0.06 -0.04 3.22 2.88 3dkbD1 PHE 3283 H 0.25 0.18 0.04 -0.55 8.34 8.25 3dkbD1 PHE 3283 HA 0.00 0.38 0.95 -0.75 4.62 5.20 3dkbD1 PHE 3283 HB2 0.00 -0.04 0.13 -0.04 3.15 3.20 3dkbD1 PHE 3283 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.97 3dkbD1 PHE 3283 HD2 0.01 -0.05 -0.18 -0.04 7.28 7.02 3dkbD1 PHE 3283 HE2 0.13 -0.02 -0.16 -0.04 7.38 7.29 3dkbD1 PHE 3283 HZ -0.06 0.23 -0.10 -0.04 7.32 7.35 3dkbD1 GLU 3284 H -0.03 0.30 0.15 -0.55 8.60 8.47 3dkbD1 GLU 3284 HA 0.02 0.09 0.71 -0.75 4.29 4.36 3dkbD1 GLU 3284 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.98 3dkbD1 GLU 3284 HB3 -0.04 -0.03 0.10 -0.04 1.99 1.98 3dkbD1 GLU 3284 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 3dkbD1 GLU 3284 HG3 -0.02 0.33 -0.11 -0.04 2.34 2.49 3dkbD1 ASP 3285 H 0.01 0.09 0.19 -0.55 8.40 8.14 3dkbD1 ASP 3285 HA 0.01 0.11 0.53 -0.75 4.63 4.53 3dkbD1 ASP 3285 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.71 3dkbD1 ASP 3285 HB3 -0.10 0.15 0.03 -0.04 2.70 2.74 3dkbD1 LEU 3286 H -0.05 0.47 0.28 -0.55 8.37 8.52 3dkbD1 LEU 3286 HA -0.07 0.03 0.47 -0.75 4.35 4.03 3dkbD1 LEU 3286 HB2 -0.06 0.04 0.03 -0.04 1.64 1.61 3dkbD1 LEU 3286 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.44 3dkbD1 LEU 3286 HG 0.04 -0.02 -0.60 -0.04 1.64 1.02 3dkbD1 LEU 3286 HD13 0.05 0.03 -0.08 -0.04 0.93 0.88 3dkbD1 LEU 3286 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 3dkbD1 LYS 3287 H -0.15 0.11 0.12 -0.55 8.42 7.94 3dkbD1 LYS 3287 HA -0.74 0.08 0.53 -0.75 4.32 3.44 3dkbD1 LYS 3287 HB2 -0.18 0.09 0.12 -0.04 1.87 1.86 3dkbD1 LYS 3287 HB3 -0.17 0.04 0.14 -0.04 1.79 1.76 3dkbD1 LYS 3287 HG2 -0.48 0.05 -0.05 -0.04 1.46 0.94 3dkbD1 LYS 3287 HG3 -0.71 -0.08 -0.41 -0.04 1.46 0.21 3dkbD1 LYS 3287 HD2 0.05 -0.09 -0.03 -0.04 1.69 1.57 3dkbD1 LYS 3287 HD3 0.07 0.08 -0.03 -0.04 1.68 1.75 3dkbD1 LYS 3287 HE2 -0.44 0.02 -0.09 -0.04 2.99 2.44 3dkbD1 LYS 3287 HE3 -0.40 -0.04 -0.42 -0.04 2.99 2.09 3dkbD1 VAL 3288 H -1.08 0.16 0.18 -0.55 8.24 6.95 3dkbD1 VAL 3288 HA -0.11 0.16 0.98 -0.75 4.13 4.41 3dkbD1 VAL 3288 HB 0.22 -0.09 0.19 -0.04 2.12 2.40 3dkbD1 VAL 3288 HG13 0.06 0.03 -0.08 -0.04 0.97 0.94 3dkbD1 VAL 3288 HG23 -0.26 0.03 -0.05 -0.04 0.95 0.62 3dkbD1 HIS 3289 H 0.05 0.41 0.16 -0.55 8.41 8.48 3dkbD1 HIS 3289 HA -0.25 0.01 0.40 -0.75 4.63 4.03 3dkbD1 HIS 3289 HB2 -0.49 0.05 0.00 -0.04 3.26 2.79 3dkbD1 HIS 3289 HB3 -0.75 -0.08 -0.02 -0.04 3.20 2.31 3dkbD1 HIS 3289 HD2 -0.53 -0.02 -0.02 -0.04 6.97 6.35 3dkbD1 HIS 3289 HE1 -0.12 0.29 -0.02 -0.04 7.75 7.86 3dkbD1 PHE 3290 H -0.48 0.10 0.15 -0.55 8.34 7.55 3dkbD1 PHE 3290 HA -0.17 0.05 0.37 -0.75 4.62 4.11 3dkbD1 PHE 3290 HB2 -0.82 0.10 -0.15 -0.04 3.15 2.24 3dkbD1 PHE 3290 HB3 -0.48 -0.03 0.15 -0.04 3.06 2.65 3dkbD1 PHE 3290 HD2 -0.22 0.12 -0.06 -0.04 7.28 7.08 3dkbD1 PHE 3290 HE2 0.14 0.02 -0.23 -0.04 7.38 7.27 3dkbD1 PHE 3290 HZ 0.28 -0.17 -0.05 -0.04 7.32 7.34 3dkbD1 LEU 3291 H -0.01 0.10 -0.13 -0.55 8.37 7.78 3dkbD1 LEU 3291 HA 0.05 0.14 0.71 -0.75 4.35 4.49 3dkbD1 LEU 3291 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 3dkbD1 LEU 3291 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.51 3dkbD1 LEU 3291 HG 0.17 0.25 -0.15 -0.04 1.64 1.86 3dkbD1 LEU 3291 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 3dkbD1 LEU 3291 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 3dkbD1 THR 3292 H 0.04 0.07 0.17 -0.55 8.28 8.00 3dkbD1 THR 3292 HA -0.00 0.24 0.72 -0.75 4.39 4.59 3dkbD1 THR 3292 HB 0.12 0.00 0.12 -0.04 4.32 4.53 3dkbD1 THR 3292 HG23 0.21 0.04 0.01 -0.04 1.22 1.44 3dkbD1 ASP 3293 H 0.02 0.17 0.12 -0.55 8.40 8.17 3dkbD1 ASP 3293 HA -0.05 0.09 0.26 -0.75 4.63 4.17 3dkbD1 ASP 3293 HB2 0.00 0.02 0.04 -0.04 2.71 2.74 3dkbD1 ASP 3293 HB3 -0.02 0.04 0.03 -0.04 2.70 2.70 3dkbD1 PRO 3294 HA 0.00 0.10 0.41 -0.51 4.44 4.44 3dkbD1 PRO 3294 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 3dkbD1 PRO 3294 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 3dkbD1 PRO 3294 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 3dkbD1 PRO 3294 HG3 0.01 0.08 0.03 -0.04 2.03 2.10 3dkbD1 PRO 3294 HD2 0.04 -0.01 -0.07 -0.04 3.68 3.60 3dkbD1 PRO 3294 HD3 0.02 0.11 0.09 -0.04 3.65 3.83 3dkbD1 GLU 3295 H 0.03 0.08 -0.09 -0.55 8.60 8.07 3dkbD1 GLU 3295 HA 0.04 0.05 0.35 -0.75 4.29 3.97 3dkbD1 GLU 3295 HB2 0.04 -0.06 0.13 -0.04 2.09 2.16 3dkbD1 GLU 3295 HB3 0.06 0.06 -0.01 -0.04 1.99 2.05 3dkbD1 GLU 3295 HG2 0.07 0.08 0.04 -0.04 2.34 2.48 3dkbD1 GLU 3295 HG3 0.05 -0.07 0.09 -0.04 2.34 2.37 3dkbD1 ASN 3296 H -0.02 0.78 -0.23 -0.55 8.53 8.52 3dkbD1 ASN 3296 HA -0.00 -0.01 0.31 -0.75 4.76 4.30 3dkbD1 ASN 3296 HB2 -0.18 -0.01 -0.07 -0.04 2.88 2.57 3dkbD1 ASN 3296 HB3 -0.14 0.17 -0.06 -0.04 2.79 2.72 3dkbD1 ASN 3296 HD21 -2.09 -0.11 0.04 -0.04 7.03 4.83 3dkbD1 ASN 3296 HD22 -0.84 0.09 0.05 -0.04 7.74 7.00 3dkbD1 GLU 3297 H -0.01 0.45 -0.50 -0.55 8.60 7.98 3dkbD1 GLU 3297 HA -0.01 0.04 0.53 -0.75 4.29 4.10 3dkbD1 GLU 3297 HB2 -0.00 0.26 0.23 -0.04 2.09 2.54 3dkbD1 GLU 3297 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.92 3dkbD1 GLU 3297 HG2 -0.03 0.23 0.07 -0.04 2.34 2.56 3dkbD1 GLU 3297 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 3dkbD1 MET 3298 H 0.03 0.32 -0.04 -0.55 8.47 8.23 3dkbD1 MET 3298 HA 0.04 0.14 0.72 -0.75 4.52 4.66 3dkbD1 MET 3298 HB2 0.04 -0.06 0.18 -0.04 2.15 2.27 3dkbD1 MET 3298 HB3 0.03 0.02 0.06 -0.04 2.03 2.11 3dkbD1 MET 3298 HG2 0.04 0.04 0.08 -0.04 2.63 2.76 3dkbD1 MET 3298 HG3 0.06 -0.03 -0.09 -0.04 2.56 2.46 3dkbD1 MET 3298 HE3 0.05 -0.01 -0.08 -0.04 2.10 2.02 3dkbD1 LYS 3299 H 0.07 0.35 -0.64 -0.55 8.42 7.65 3dkbD1 LYS 3299 HA 0.10 0.03 0.33 -0.75 4.32 4.02 3dkbD1 LYS 3299 HB2 0.21 -0.03 0.01 -0.04 1.87 2.02 3dkbD1 LYS 3299 HB3 0.23 0.06 0.12 -0.04 1.79 2.16 3dkbD1 LYS 3299 HG2 0.17 0.28 0.08 -0.04 1.46 1.95 3dkbD1 LYS 3299 HG3 0.12 -0.29 0.06 -0.04 1.46 1.31 3dkbD1 LYS 3299 HD2 0.63 -0.03 0.02 -0.04 1.69 2.27 3dkbD1 LYS 3299 HD3 0.25 0.00 0.01 -0.04 1.68 1.91 3dkbD1 LYS 3299 HE2 0.06 -0.05 -0.10 -0.04 2.99 2.86 3dkbD1 LYS 3299 HE3 0.04 -0.03 -0.16 -0.04 2.99 2.81 3dkbD1 GLU 3300 H 0.07 0.20 -0.14 -0.55 8.60 8.18 3dkbD1 GLU 3300 HA 0.05 0.07 0.36 -0.75 4.29 4.01 3dkbD1 GLU 3300 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 3dkbD1 GLU 3300 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 3dkbD1 GLU 3300 HG2 0.06 -0.01 0.04 -0.04 2.34 2.38 3dkbD1 GLU 3300 HG3 0.04 0.03 0.03 -0.04 2.34 2.39 3dkbD1 LYS 3301 H 0.06 0.29 -0.52 -0.55 8.42 7.69 3dkbD1 LYS 3301 HA 0.04 0.09 0.51 -0.75 4.32 4.21 3dkbD1 LYS 3301 HB2 0.06 0.24 0.20 -0.04 1.87 2.32 3dkbD1 LYS 3301 HB3 0.05 -0.01 0.01 -0.04 1.79 1.79 3dkbD1 LYS 3301 HG2 0.03 -0.00 0.03 -0.04 1.46 1.47 3dkbD1 LYS 3301 HG3 0.03 0.02 -0.00 -0.04 1.46 1.46 3dkbD1 LYS 3301 HD2 0.04 -0.21 -0.12 -0.04 1.69 1.37 3dkbD1 LYS 3301 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 3dkbD1 LYS 3301 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 3dkbD1 LYS 3301 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3dkbD1 LEU 3302 H 0.09 0.44 0.06 -0.55 8.37 8.41 3dkbD1 LEU 3302 HA 0.20 0.03 0.41 -0.75 4.35 4.24 3dkbD1 LEU 3302 HB2 0.09 0.11 0.15 -0.04 1.64 1.95 3dkbD1 LEU 3302 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.65 3dkbD1 LEU 3302 HG 0.11 0.01 0.03 -0.04 1.64 1.76 3dkbD1 LEU 3302 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3dkbD1 LEU 3302 HD23 0.27 0.00 0.02 -0.04 0.89 1.14 3dkbD1 LEU 3303 H 0.08 0.47 -0.26 -0.55 8.37 8.11 3dkbD1 LEU 3303 HA 0.08 0.04 0.37 -0.75 4.35 4.09 3dkbD1 LEU 3303 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 3dkbD1 LEU 3303 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.51 3dkbD1 LEU 3303 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 3dkbD1 LEU 3303 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 3dkbD1 LEU 3303 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 3dkbD1 LYS 3304 H 0.05 0.30 -0.26 -0.55 8.42 7.97 3dkbD1 LYS 3304 HA 0.01 -0.03 0.48 -0.75 4.32 4.03 3dkbD1 LYS 3304 HB2 0.03 0.12 0.17 -0.04 1.87 2.15 3dkbD1 LYS 3304 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 3dkbD1 LYS 3304 HG2 0.01 -0.08 0.03 -0.04 1.46 1.39 3dkbD1 LYS 3304 HG3 0.03 0.23 0.17 -0.04 1.46 1.85 3dkbD1 LYS 3304 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 3dkbD1 LYS 3304 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 3dkbD1 LYS 3304 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 3dkbD1 LYS 3304 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 3dkbD1 GLU 3305 H 0.09 0.11 -0.54 -0.55 8.60 7.71 3dkbD1 GLU 3305 HA -0.02 0.09 0.63 -0.75 4.29 4.23 3dkbD1 GLU 3305 HB2 0.05 0.02 0.05 -0.04 2.09 2.18 3dkbD1 GLU 3305 HB3 0.16 0.04 0.18 -0.04 1.99 2.33 3dkbD1 GLU 3305 HG2 -0.21 -0.01 -0.09 -0.04 2.34 1.99 3dkbD1 GLU 3305 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 3dkbD1 TYR 3306 H 0.28 0.68 0.16 -0.55 8.29 8.86 3dkbD1 TYR 3306 HA -0.00 0.15 0.69 -0.75 4.56 4.64 3dkbD1 TYR 3306 HB2 0.03 -0.01 0.02 -0.04 3.06 3.07 3dkbD1 TYR 3306 HB3 0.02 0.00 0.00 -0.04 2.98 2.97 3dkbD1 TYR 3306 HD2 0.05 0.13 -0.05 -0.04 7.15 7.24 3dkbD1 TYR 3306 HE2 0.10 0.08 -0.20 -0.04 6.85 6.79 3dkbD1 LEU 3307 H 0.05 0.39 -0.18 -0.55 8.37 8.09 3dkbD1 LEU 3307 HA -0.08 0.34 0.84 -0.75 4.35 4.70 3dkbD1 LEU 3307 HB2 0.00 0.11 -0.02 -0.04 1.64 1.69 3dkbD1 LEU 3307 HB3 -0.04 -0.10 0.02 -0.04 1.64 1.48 3dkbD1 LEU 3307 HG 0.06 -0.10 -0.31 -0.04 1.64 1.25 3dkbD1 LEU 3307 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 3dkbD1 LEU 3307 HD23 0.00 0.05 -0.15 -0.04 0.89 0.75 3dkbD1 MET 3308 H -0.18 0.31 0.16 -0.55 8.47 8.20 3dkbD1 MET 3308 HA -0.10 0.20 0.79 -0.75 4.52 4.65 3dkbD1 MET 3308 HB2 -0.25 -0.08 0.30 -0.04 2.15 2.08 3dkbD1 MET 3308 HB3 -0.15 -0.03 0.13 -0.04 2.03 1.95 3dkbD1 MET 3308 HG2 -0.22 0.04 -0.05 -0.04 2.63 2.36 3dkbD1 MET 3308 HG3 -0.41 0.19 -0.01 -0.04 2.56 2.29 3dkbD1 MET 3308 HE3 -0.08 -0.02 0.00 -0.04 2.10 1.96 3dkbD1 VAL 3309 H -0.03 0.34 -0.06 -0.55 8.24 7.94 3dkbD1 VAL 3309 HA -0.02 0.15 0.52 -0.75 4.13 4.03 3dkbD1 VAL 3309 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 3dkbD1 VAL 3309 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3dkbD1 VAL 3309 HG23 0.00 0.03 -0.29 -0.04 0.95 0.65 3dkbD1 ILE 3310 H -0.00 0.55 0.42 -0.55 8.25 8.67 3dkbD1 ILE 3310 HA -0.01 0.13 0.78 -0.75 4.18 4.34 3dkbD1 ILE 3310 HB -0.00 -0.02 0.07 -0.04 1.89 1.90 3dkbD1 ILE 3310 HG12 -0.01 0.16 -0.05 -0.04 1.49 1.56 3dkbD1 ILE 3310 HG13 -0.00 -0.11 -0.31 -0.04 1.21 0.75 3dkbD1 ILE 3310 HG23 -0.02 0.04 -0.21 -0.04 0.93 0.70 3dkbD1 ILE 3310 HD13 -0.00 -0.00 -0.17 -0.04 0.88 0.66 3dkbD1 GLU 3311 H 0.00 0.17 0.15 -0.55 8.60 8.37 3dkbD1 GLU 3311 HA 0.01 0.35 0.91 -0.75 4.29 4.81 3dkbD1 GLU 3311 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 3dkbD1 GLU 3311 HB3 0.00 -0.03 -0.09 -0.04 1.99 1.83 3dkbD1 GLU 3311 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 3dkbD1 GLU 3311 HG3 0.00 -0.02 -0.12 -0.04 2.34 2.16 3dkbD1 ILE 3312 H 0.01 0.61 0.27 -0.55 8.25 8.60 3dkbD1 ILE 3312 HA 0.00 0.26 0.96 -0.75 4.18 4.66 3dkbD1 ILE 3312 HB 0.02 -0.07 -0.06 -0.04 1.89 1.74 3dkbD1 ILE 3312 HG12 -0.01 -0.01 -0.26 -0.04 1.49 1.17 3dkbD1 ILE 3312 HG13 -0.00 0.12 -0.31 -0.04 1.21 0.98 3dkbD1 ILE 3312 HG23 -0.00 -0.00 -0.30 -0.04 0.93 0.59 3dkbD1 ILE 3312 HD13 0.01 -0.11 -0.56 -0.04 0.88 0.18 3dkbD1 PRO 3313 HA -0.00 0.15 0.49 -0.51 4.44 4.57 3dkbD1 PRO 3313 HB2 -0.00 -0.00 0.12 -0.04 2.28 2.35 3dkbD1 PRO 3313 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 3dkbD1 PRO 3313 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 3dkbD1 PRO 3313 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.96 3dkbD1 PRO 3313 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 3dkbD1 PRO 3313 HD3 -0.00 0.22 0.18 -0.04 3.65 4.01 3dkbD1 VAL 3314 H 0.02 0.64 0.42 -0.55 8.24 8.77 3dkbD1 VAL 3314 HA 0.07 0.10 0.84 -0.75 4.13 4.39 3dkbD1 VAL 3314 HB 0.13 0.03 0.04 -0.04 2.12 2.29 3dkbD1 VAL 3314 HG13 0.36 0.04 0.03 -0.04 0.97 1.35 3dkbD1 VAL 3314 HG23 0.13 0.03 -0.16 -0.04 0.95 0.91 3dkbD1 GLN 3315 H 0.10 0.04 0.16 -0.55 8.47 8.22 3dkbD1 GLN 3315 HA 0.05 0.03 0.45 -0.75 4.36 4.13 3dkbD1 GLN 3315 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 3dkbD1 GLN 3315 HB3 0.03 -0.01 0.14 -0.04 2.02 2.15 3dkbD1 GLN 3315 HG2 0.06 0.09 0.09 -0.04 2.40 2.61 3dkbD1 GLN 3315 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 3dkbD1 GLN 3315 HE21 0.15 -0.37 0.20 -0.04 6.97 6.91 3dkbD1 GLN 3315 HE22 0.27 0.11 0.07 -0.04 7.69 8.10 3dkbD1 GLY 3316 H 0.06 0.52 0.33 -0.55 8.43 8.80 3dkbD1 GLY 3316 HA2 0.53 0.05 0.29 -0.51 4.01 4.38 3dkbD1 GLY 3316 HA3 0.20 -0.05 0.11 -0.51 4.01 3.76 3dkbD1 TRP 3317 H 0.59 0.13 -0.03 -0.55 7.97 8.11 3dkbD1 TRP 3317 HA 0.16 0.30 0.95 -0.75 4.62 5.28 3dkbD1 TRP 3317 HB2 0.23 0.01 0.06 -0.04 3.23 3.48 3dkbD1 TRP 3317 HB3 0.13 -0.01 0.20 -0.04 3.23 3.52 3dkbD1 TRP 3317 HD1 -0.01 -0.01 -0.05 -0.04 7.22 7.11 3dkbD1 TRP 3317 HE1 -0.07 -0.01 0.00 -0.04 10.20 10.08 3dkbD1 TRP 3317 HE3 0.11 -0.09 -0.20 -0.04 7.59 7.37 3dkbD1 TRP 3317 HZ2 -0.23 0.15 0.07 -0.04 7.44 7.39 3dkbD1 TRP 3317 HZ3 -1.32 -0.07 -0.52 -0.04 7.13 5.18 3dkbD1 TRP 3317 HH2 -0.58 0.11 -0.31 -0.04 7.19 6.37 3dkbD1 ASP 3318 H 0.06 0.28 -0.30 -0.55 8.40 7.89 3dkbD1 ASP 3318 HA 0.08 -0.01 0.26 -0.75 4.63 4.21 3dkbD1 ASP 3318 HB2 0.16 0.19 -0.04 -0.04 2.71 2.98 3dkbD1 ASP 3318 HB3 0.09 -0.02 0.18 -0.04 2.70 2.91 3dkbD1 HIS 3319 H 0.16 -0.01 -0.22 -0.55 8.41 7.80 3dkbD1 HIS 3319 HA 0.06 0.10 0.37 -0.75 4.63 4.40 3dkbD1 HIS 3319 HB2 0.07 -0.01 0.13 -0.04 3.26 3.41 3dkbD1 HIS 3319 HB3 0.09 0.30 0.03 -0.04 3.20 3.57 3dkbD1 HIS 3319 HD2 0.08 0.02 0.03 -0.04 6.97 7.05 3dkbD1 HIS 3319 HE1 0.34 -0.03 0.01 -0.04 7.75 8.03 3dkbD1 GLY 3320 H 0.04 0.16 0.05 -0.55 8.43 8.13 3dkbD1 GLY 3320 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 3dkbD1 GLY 3320 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 3dkbD1 THR 3321 H -0.30 -0.05 -0.99 -0.55 8.28 6.40 3dkbD1 THR 3321 HA -0.17 0.16 0.69 -0.75 4.39 4.31 3dkbD1 THR 3321 HB -0.52 0.16 0.09 -0.04 4.32 4.01 3dkbD1 THR 3321 HG23 -0.43 -0.04 -0.10 -0.04 1.22 0.61 3dkbD1 THR 3322 H -0.21 0.27 0.15 -0.55 8.28 7.95 3dkbD1 THR 3322 HA -0.01 0.13 0.89 -0.75 4.39 4.65 3dkbD1 THR 3322 HB -0.03 0.13 -0.16 -0.04 4.32 4.23 3dkbD1 THR 3322 HG23 -0.03 -0.01 -0.31 -0.04 1.22 0.83 3dkbD1 HIS 3323 H 0.08 0.46 0.05 -0.55 8.41 8.45 3dkbD1 HIS 3323 HA -0.08 0.16 0.94 -0.75 4.63 4.91 3dkbD1 HIS 3323 HB2 -0.43 0.05 -0.06 -0.04 3.26 2.78 3dkbD1 HIS 3323 HB3 -0.27 0.04 -0.02 -0.04 3.20 2.90 3dkbD1 HIS 3323 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.91 3dkbD1 HIS 3323 HE1 0.22 -0.09 -0.08 -0.04 7.75 7.76 3dkbD1 LEU 3324 H -0.01 0.17 0.13 -0.55 8.37 8.11 3dkbD1 LEU 3324 HA -0.02 0.19 0.71 -0.75 4.35 4.48 3dkbD1 LEU 3324 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.60 3dkbD1 LEU 3324 HB3 -0.01 -0.00 0.06 -0.04 1.64 1.64 3dkbD1 LEU 3324 HG -0.01 -0.01 -0.20 -0.04 1.64 1.39 3dkbD1 LEU 3324 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.65 3dkbD1 LEU 3324 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3dkbD1 ILE 3325 H -0.00 0.56 0.25 -0.55 8.25 8.51 3dkbD1 ILE 3325 HA -0.01 0.21 0.98 -0.75 4.18 4.60 3dkbD1 ILE 3325 HB 0.12 -0.02 0.02 -0.04 1.89 1.97 3dkbD1 ILE 3325 HG12 0.07 0.19 0.09 -0.04 1.49 1.80 3dkbD1 ILE 3325 HG13 0.09 -0.03 -0.32 -0.04 1.21 0.90 3dkbD1 ILE 3325 HG23 -0.17 0.01 -0.25 -0.04 0.93 0.49 3dkbD1 ILE 3325 HD13 0.36 -0.01 -0.11 -0.04 0.88 1.08 3dkbD1 ASN 3326 H 0.05 0.13 0.12 -0.55 8.53 8.29 3dkbD1 ASN 3326 HA 0.03 0.36 0.86 -0.75 4.76 5.26 3dkbD1 ASN 3326 HB2 0.04 -0.05 0.10 -0.04 2.88 2.94 3dkbD1 ASN 3326 HB3 0.03 0.05 -0.05 -0.04 2.79 2.77 3dkbD1 ASN 3326 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 3dkbD1 ASN 3326 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 3dkbD1 ALA 3327 H 0.02 0.69 0.36 -0.55 8.40 8.92 3dkbD1 ALA 3327 HA 0.04 0.10 0.76 -0.75 4.34 4.49 3dkbD1 ALA 3327 HB3 0.01 -0.01 -0.34 -0.04 1.41 1.04 3dkbD1 ALA 3328 H 0.01 0.53 0.13 -0.55 8.40 8.53 3dkbD1 ALA 3328 HA -0.02 0.17 0.64 -0.75 4.34 4.36 3dkbD1 ALA 3328 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 3dkbD1 LYS 3329 H -0.06 0.47 0.24 -0.55 8.42 8.52 3dkbD1 LYS 3329 HA 0.02 0.13 0.62 -0.75 4.32 4.34 3dkbD1 LYS 3329 HB2 -0.11 -0.01 0.20 -0.04 1.87 1.92 3dkbD1 LYS 3329 HB3 0.10 0.03 -0.02 -0.04 1.79 1.86 3dkbD1 LYS 3329 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 3dkbD1 LYS 3329 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 3dkbD1 LYS 3329 HD2 0.02 0.07 0.03 -0.04 1.69 1.77 3dkbD1 LYS 3329 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.53 3dkbD1 LYS 3329 HE2 0.06 -0.08 0.02 -0.04 2.99 2.96 3dkbD1 LYS 3329 HE3 0.09 0.13 0.10 -0.04 2.99 3.27 3dkbD1 LEU 3330 H 0.08 0.50 -0.08 -0.55 8.37 8.32 3dkbD1 LEU 3330 HA 0.19 0.14 0.80 -0.75 4.35 4.74 3dkbD1 LEU 3330 HB2 0.05 -0.14 -0.10 -0.04 1.64 1.41 3dkbD1 LEU 3330 HB3 0.09 0.08 -0.03 -0.04 1.64 1.73 3dkbD1 LEU 3330 HG 0.04 -0.03 -0.30 -0.04 1.64 1.30 3dkbD1 LEU 3330 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 3dkbD1 LEU 3330 HD23 0.10 0.02 -0.11 -0.04 0.89 0.85 3dkbD1 ASP 3331 H 0.17 0.15 0.11 -0.55 8.40 8.29 3dkbD1 ASP 3331 HA -0.67 0.03 0.35 -0.75 4.63 3.58 3dkbD1 ASP 3331 HB2 -0.33 0.02 0.08 -0.04 2.71 2.43 3dkbD1 ASP 3331 HB3 -0.06 -0.01 -0.06 -0.04 2.70 2.53 3dkbD1 GLU 3332 H -0.21 0.13 0.13 -0.55 8.60 8.10 3dkbD1 GLU 3332 HA -0.07 0.15 0.75 -0.75 4.29 4.37 3dkbD1 GLU 3332 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 3dkbD1 GLU 3332 HB3 -0.05 0.01 0.01 -0.04 1.99 1.92 3dkbD1 GLU 3332 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 3dkbD1 GLU 3332 HG3 -0.04 0.04 0.08 -0.04 2.34 2.38 3dkbD1 ALA 3333 H -0.06 0.09 0.01 -0.55 8.40 7.90 3dkbD1 ALA 3333 HA -0.06 0.24 0.25 -0.75 4.34 4.02 3dkbD1 ALA 3333 HB3 -0.05 -0.04 0.11 -0.04 1.41 1.40 3dkbD1 ASN 3334 H -0.00 0.47 0.41 -0.55 8.53 8.87 3dkbD1 ASN 3334 HA 0.02 0.16 0.91 -0.75 4.76 5.09 3dkbD1 ASN 3334 HB2 0.09 -0.06 0.19 -0.04 2.88 3.06 3dkbD1 ASN 3334 HB3 0.04 0.18 -0.00 -0.04 2.79 2.97 3dkbD1 ASN 3334 HD21 0.19 0.32 0.05 -0.04 7.03 7.54 3dkbD1 ASN 3334 HD22 0.12 -0.08 0.07 -0.04 7.74 7.81 3dkbD1 LEU 3335 H -0.04 0.07 0.11 -0.55 8.37 7.96 3dkbD1 LEU 3335 HA -0.38 0.16 0.57 -0.75 4.35 3.95 3dkbD1 LEU 3335 HB2 -0.07 -0.14 0.14 -0.04 1.64 1.53 3dkbD1 LEU 3335 HB3 -0.12 0.05 -0.19 -0.04 1.64 1.34 3dkbD1 LEU 3335 HG -0.07 0.02 -0.03 -0.04 1.64 1.52 3dkbD1 LEU 3335 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 3dkbD1 LEU 3335 HD23 -0.24 0.08 0.08 -0.04 0.89 0.76 3dkbD1 PRO 3336 HA -0.03 0.08 0.40 -0.51 4.44 4.39 3dkbD1 PRO 3336 HB2 -0.05 -0.10 0.00 -0.04 2.28 2.08 3dkbD1 PRO 3336 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3dkbD1 PRO 3336 HG2 0.00 0.04 0.08 -0.04 2.03 2.10 3dkbD1 PRO 3336 HG3 0.02 0.13 0.10 -0.04 2.03 2.25 3dkbD1 PRO 3336 HD2 -0.41 0.04 0.17 -0.04 3.68 3.44 3dkbD1 PRO 3336 HD3 -0.40 0.33 0.34 -0.04 3.65 3.87 3dkbD1 LYS 3337 H -0.01 0.18 0.17 -0.55 8.42 8.20 3dkbD1 LYS 3337 HA -0.00 0.08 0.40 -0.75 4.32 4.05 3dkbD1 LYS 3337 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 3dkbD1 LYS 3337 HB3 0.00 -0.02 0.17 -0.04 1.79 1.91 3dkbD1 LYS 3337 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 3dkbD1 LYS 3337 HG3 0.00 0.01 -0.32 -0.04 1.46 1.11 3dkbD1 LYS 3337 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3dkbD1 LYS 3337 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 3dkbD1 LYS 3337 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3dkbD1 LYS 3337 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3dkbD1 GLU 3338 H -0.01 0.10 -0.18 -0.55 8.60 7.96 3dkbD1 GLU 3338 HA -0.00 0.05 0.35 -0.75 4.29 3.92 3dkbD1 GLU 3338 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 3dkbD1 GLU 3338 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 3dkbD1 GLU 3338 HG2 -0.02 -0.13 -0.12 -0.04 2.34 2.02 3dkbD1 GLU 3338 HG3 -0.03 0.09 -0.31 -0.04 2.34 2.05 3dkbD1 ILE 3339 H -0.04 0.52 -0.67 -0.55 8.25 7.51 3dkbD1 ILE 3339 HA -0.02 0.11 0.70 -0.75 4.18 4.21 3dkbD1 ILE 3339 HB -0.10 0.01 0.16 -0.04 1.89 1.92 3dkbD1 ILE 3339 HG12 -0.08 -0.20 -0.17 -0.04 1.49 1.00 3dkbD1 ILE 3339 HG13 -0.19 0.14 -0.05 -0.04 1.21 1.07 3dkbD1 ILE 3339 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 3dkbD1 ILE 3339 HD13 -0.15 0.00 -0.01 -0.04 0.88 0.68 3dkbD1 ASN 3340 H -0.01 0.54 -0.05 -0.55 8.53 8.47 3dkbD1 ASN 3340 HA -0.00 0.17 0.89 -0.75 4.76 5.06 3dkbD1 ASN 3340 HB2 -0.03 0.28 -0.27 -0.04 2.88 2.82 3dkbD1 ASN 3340 HB3 0.01 -0.03 0.18 -0.04 2.79 2.91 3dkbD1 ASN 3340 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 3dkbD1 ASN 3340 HD22 0.00 0.11 -0.02 -0.04 7.74 7.80 3dkbD1 LEU 3341 H 0.06 0.36 0.12 -0.55 8.37 8.35 3dkbD1 LEU 3341 HA 0.09 0.10 0.52 -0.75 4.35 4.31 3dkbD1 LEU 3341 HB2 0.11 0.04 -0.02 -0.04 1.64 1.73 3dkbD1 LEU 3341 HB3 0.15 0.10 -0.09 -0.04 1.64 1.76 3dkbD1 LEU 3341 HG 0.08 0.11 -0.17 -0.04 1.64 1.61 3dkbD1 LEU 3341 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 3dkbD1 LEU 3341 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.80 3dkbD1 VAL 3342 H 0.08 0.17 -0.07 -0.55 8.24 7.87 3dkbD1 VAL 3342 HA 0.24 0.08 0.42 -0.75 4.13 4.11 3dkbD1 VAL 3342 HB 0.09 0.01 0.03 -0.04 2.12 2.22 3dkbD1 VAL 3342 HG13 0.29 0.08 0.04 -0.04 0.97 1.33 3dkbD1 VAL 3342 HG23 0.03 0.01 0.05 -0.04 0.95 1.01 3dkbD1 ASP 3343 H 0.09 0.15 -0.32 -0.55 8.40 7.77 3dkbD1 ASP 3343 HA 0.14 0.07 0.38 -0.75 4.63 4.47 3dkbD1 ASP 3343 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 3dkbD1 ASP 3343 HB3 0.06 0.16 0.11 -0.04 2.70 2.99 3dkbD1 ASP 3344 H 0.09 0.24 -0.17 -0.55 8.40 8.02 3dkbD1 ASP 3344 HA 0.03 0.05 0.42 -0.75 4.63 4.37 3dkbD1 ASP 3344 HB2 0.08 0.05 0.08 -0.04 2.71 2.88 3dkbD1 ASP 3344 HB3 0.03 0.08 -0.05 -0.04 2.70 2.72 3dkbD1 TYR 3345 H 0.21 0.60 -0.12 -0.55 8.29 8.43 3dkbD1 TYR 3345 HA 0.01 0.02 0.48 -0.75 4.56 4.32 3dkbD1 TYR 3345 HB2 0.09 0.13 0.21 -0.04 3.06 3.46 3dkbD1 TYR 3345 HB3 0.15 0.06 0.12 -0.04 2.98 3.26 3dkbD1 TYR 3345 HD2 0.05 -0.01 -0.12 -0.04 7.15 7.03 3dkbD1 TYR 3345 HE2 0.05 0.02 -0.15 -0.04 6.85 6.73 3dkbD1 PHE 3346 H 0.12 0.50 -0.31 -0.55 8.34 8.10 3dkbD1 PHE 3346 HA -0.61 -0.02 0.43 -0.75 4.62 3.66 3dkbD1 PHE 3346 HB2 -0.57 0.04 0.15 -0.04 3.15 2.73 3dkbD1 PHE 3346 HB3 -0.16 0.21 0.24 -0.04 3.06 3.30 3dkbD1 PHE 3346 HD2 -0.36 0.00 0.00 -0.04 7.28 6.88 3dkbD1 PHE 3346 HE2 0.11 0.02 -0.03 -0.04 7.38 7.44 3dkbD1 PHE 3346 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 3dkbD1 GLU 3347 H -0.03 0.55 -0.08 -0.55 8.60 8.49 3dkbD1 GLU 3347 HA -0.27 -0.00 0.43 -0.75 4.29 3.69 3dkbD1 GLU 3347 HB2 -0.06 0.13 0.09 -0.04 2.09 2.21 3dkbD1 GLU 3347 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.90 3dkbD1 GLU 3347 HG2 0.02 0.52 0.19 -0.04 2.34 3.02 3dkbD1 GLU 3347 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.23 3dkbD1 LEU 3348 H -0.13 0.44 -0.29 -0.55 8.37 7.84 3dkbD1 LEU 3348 HA -0.05 0.01 0.47 -0.75 4.35 4.03 3dkbD1 LEU 3348 HB2 -0.22 0.10 0.25 -0.04 1.64 1.73 3dkbD1 LEU 3348 HB3 -0.36 0.07 0.16 -0.04 1.64 1.46 3dkbD1 LEU 3348 HG -0.12 -0.00 0.10 -0.04 1.64 1.59 3dkbD1 LEU 3348 HD13 -0.31 -0.01 0.07 -0.04 0.93 0.65 3dkbD1 LEU 3348 HD23 -0.03 -0.01 0.06 -0.04 0.89 0.86 3dkbD1 VAL 3349 H -0.17 0.52 -0.02 -0.55 8.24 8.03 3dkbD1 VAL 3349 HA 0.12 0.02 0.42 -0.75 4.13 3.93 3dkbD1 VAL 3349 HB 0.00 -0.06 0.01 -0.04 2.12 2.03 3dkbD1 VAL 3349 HG13 0.03 0.02 0.01 -0.04 0.97 0.99 3dkbD1 VAL 3349 HG23 -0.17 0.05 0.13 -0.04 0.95 0.91 3dkbD1 GLN 3350 H -0.21 0.55 -0.26 -0.55 8.47 8.00 3dkbD1 GLN 3350 HA -0.04 -0.00 0.41 -0.75 4.36 3.97 3dkbD1 GLN 3350 HB2 -0.32 0.10 0.25 -0.04 2.15 2.13 3dkbD1 GLN 3350 HB3 -0.13 -0.04 -0.02 -0.04 2.02 1.78 3dkbD1 GLN 3350 HG2 -1.34 0.07 -0.01 -0.04 2.40 1.08 3dkbD1 GLN 3350 HG3 -0.46 -0.04 0.01 -0.04 2.39 1.86 3dkbD1 GLN 3350 HE21 -0.51 -0.00 -0.02 -0.04 6.97 6.39 3dkbD1 GLN 3350 HE22 -0.28 0.00 -0.03 -0.04 7.69 7.34 3dkbD1 HIS 3351 H 0.08 0.53 -0.17 -0.55 8.41 8.31 3dkbD1 HIS 3351 HA 0.02 0.03 0.60 -0.75 4.63 4.53 3dkbD1 HIS 3351 HB2 -0.03 0.02 0.15 -0.04 3.26 3.36 3dkbD1 HIS 3351 HB3 -0.01 0.16 0.25 -0.04 3.20 3.56 3dkbD1 HIS 3351 HD2 0.01 0.04 -0.07 -0.04 6.97 6.91 3dkbD1 HIS 3351 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3dkbD1 GLU 3352 H 0.14 0.72 0.12 -0.55 8.60 9.04 3dkbD1 GLU 3352 HA -0.01 0.03 0.39 -0.75 4.29 3.94 3dkbD1 GLU 3352 HB2 0.22 0.07 0.07 -0.04 2.09 2.41 3dkbD1 GLU 3352 HB3 0.24 -0.04 -0.01 -0.04 1.99 2.14 3dkbD1 GLU 3352 HG2 0.13 0.09 0.08 -0.04 2.34 2.60 3dkbD1 GLU 3352 HG3 0.07 0.04 -0.04 -0.04 2.34 2.36 3dkbD1 TYR 3353 H 0.21 0.23 -0.90 -0.55 8.29 7.28 3dkbD1 TYR 3353 HA -0.16 0.01 0.50 -0.75 4.56 4.16 3dkbD1 TYR 3353 HB2 -0.44 0.07 0.11 -0.04 3.06 2.76 3dkbD1 TYR 3353 HB3 -0.08 0.24 0.15 -0.04 2.98 3.25 3dkbD1 TYR 3353 HD2 -0.51 0.08 0.08 -0.04 7.15 6.76 3dkbD1 TYR 3353 HE2 -0.31 -0.09 0.05 -0.04 6.85 6.46 3dkbD1 LYS 3354 H 0.01 0.48 0.09 -0.55 8.42 8.45 3dkbD1 LYS 3354 HA -0.30 0.02 0.50 -0.75 4.32 3.78 3dkbD1 LYS 3354 HB2 -0.11 0.11 0.20 -0.04 1.87 2.03 3dkbD1 LYS 3354 HB3 -0.10 -0.04 0.12 -0.04 1.79 1.73 3dkbD1 LYS 3354 HG2 0.03 0.35 0.25 -0.04 1.46 2.05 3dkbD1 LYS 3354 HG3 -0.02 -0.04 0.09 -0.04 1.46 1.45 3dkbD1 LYS 3354 HD2 -0.20 -0.05 0.09 -0.04 1.69 1.49 3dkbD1 LYS 3354 HD3 -0.35 -0.08 0.02 -0.04 1.68 1.24 3dkbD1 LYS 3354 HE2 0.08 -0.02 0.03 -0.04 2.99 3.04 3dkbD1 LYS 3354 HE3 0.10 0.06 0.06 -0.04 2.99 3.17 3dkbD1 LYS 3355 H -0.12 0.52 -0.36 -0.55 8.42 7.91 3dkbD1 LYS 3355 HA -0.07 0.03 0.47 -0.75 4.32 4.00 3dkbD1 LYS 3355 HB2 -0.27 0.00 0.05 -0.04 1.87 1.61 3dkbD1 LYS 3355 HB3 -0.09 0.08 0.03 -0.04 1.79 1.77 3dkbD1 LYS 3355 HG2 0.00 -0.01 0.11 -0.04 1.46 1.52 3dkbD1 LYS 3355 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.42 3dkbD1 LYS 3355 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3dkbD1 LYS 3355 HD3 0.02 0.02 -0.01 -0.04 1.68 1.68 3dkbD1 LYS 3355 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 3dkbD1 LYS 3355 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 3dkbD1 TRP 3356 H 0.15 0.38 -0.80 -0.55 7.97 7.15 3dkbD1 TRP 3356 HA 0.03 0.09 0.76 -0.75 4.62 4.75 3dkbD1 TRP 3356 HB2 0.27 0.12 0.14 -0.04 3.23 3.72 3dkbD1 TRP 3356 HB3 0.01 0.12 0.34 -0.04 3.23 3.66 3dkbD1 TRP 3356 HD1 -0.04 0.05 -0.24 -0.04 7.22 6.94 3dkbD1 TRP 3356 HE1 0.11 -0.06 -0.03 -0.04 10.20 10.18 3dkbD1 TRP 3356 HE3 0.19 0.07 0.00 -0.04 7.59 7.81 3dkbD1 TRP 3356 HZ2 0.12 -0.09 -0.07 -0.04 7.44 7.37 3dkbD1 TRP 3356 HZ3 0.05 0.02 -0.03 -0.04 7.13 7.13 3dkbD1 TRP 3356 HH2 0.06 0.02 -0.08 -0.04 7.19 7.15 3dkbD1 GLN 3357 H -0.02 0.40 0.03 -0.55 8.47 8.33 3dkbD1 GLN 3357 HA -0.05 0.06 0.54 -0.75 4.36 4.15 3dkbD1 GLN 3357 HB2 -0.15 0.07 0.12 -0.04 2.15 2.14 3dkbD1 GLN 3357 HB3 -0.12 -0.02 0.07 -0.04 2.02 1.90 3dkbD1 GLN 3357 HG2 -0.25 -0.08 0.04 -0.04 2.40 2.07 3dkbD1 GLN 3357 HG3 -0.39 0.24 0.20 -0.04 2.39 2.40 3dkbD1 GLN 3357 HE21 -0.26 0.00 0.01 -0.04 6.97 6.68 3dkbD1 GLN 3357 HE22 -0.20 -0.02 0.02 -0.04 7.69 7.44 3dkbD1 GLU 3358 H -0.09 0.48 0.04 -0.55 8.60 8.47 3dkbD1 GLU 3358 HA -0.08 0.07 0.40 -0.75 4.29 3.92 3dkbD1 GLU 3358 HB2 -0.07 0.01 0.03 -0.04 2.09 2.02 3dkbD1 GLU 3358 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.92 3dkbD1 GLU 3358 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.23 3dkbD1 GLU 3358 HG3 -0.09 0.42 0.23 -0.04 2.34 2.86 3dkbD1 ASN 3359 H -0.13 0.08 -0.74 -0.55 8.53 7.19 3dkbD1 ASN 3359 HA -0.11 0.10 0.51 -0.75 4.76 4.51 3dkbD1 ASN 3359 HB2 -0.17 0.14 0.16 -0.04 2.88 2.97 3dkbD1 ASN 3359 HB3 -0.21 -0.06 -0.04 -0.04 2.79 2.43 3dkbD1 ASN 3359 HD21 -0.01 -0.14 0.05 -0.04 7.03 6.89 3dkbD1 ASN 3359 HD22 -0.00 0.30 0.19 -0.04 7.74 8.18 3dkbD1 SER 3360 H -0.34 0.46 -0.24 -0.55 8.46 7.79 3dkbD1 SER 3360 HA -0.30 -0.02 0.41 -0.75 4.49 3.82 3dkbD1 SER 3360 HB2 -0.23 -0.09 0.22 -0.04 3.95 3.81 3dkbD1 SER 3360 HB3 -0.68 0.00 0.18 -0.04 3.93 3.39 3dkbD1 GLU 3361 H -0.13 0.29 -1.41 -0.55 8.60 6.80 3dkbD1 GLU 3361 HA -0.08 0.08 0.56 -0.75 4.29 4.10 3dkbD1 GLU 3361 HB2 -0.08 0.18 0.03 -0.04 2.09 2.18 3dkbD1 GLU 3361 HB3 -0.06 -0.08 0.15 -0.04 1.99 1.96 3dkbD1 GLU 3361 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 3dkbD1 GLU 3361 HG3 -0.08 0.10 -0.07 -0.04 2.34 2.26 3dkbD1 GLN 3362 H -0.11 0.09 -0.52 -0.55 8.47 7.38 3dkbD1 GLN 3362 HA -0.05 0.20 0.66 -0.75 4.36 4.41 3dkbD1 GLN 3362 HB2 -0.09 0.03 0.07 -0.04 2.15 2.12 3dkbD1 GLN 3362 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.93 3dkbD1 GLN 3362 HG2 -0.05 -0.00 -0.06 -0.04 2.40 2.24 3dkbD1 GLN 3362 HG3 -0.08 0.11 -0.08 -0.04 2.39 2.30 3dkbD1 GLN 3362 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 3dkbD1 GLN 3362 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60