============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 15 0.840 -13.151 88.413 45.164 -99.200 -91.000 PHE 16 1.000 -15.982 95.808 42.439 -99.200 -91.000 TYR 30 0.840 -13.835 103.008 55.675 -99.200 -91.000 PHE 38 1.000 -16.670 98.032 48.316 -99.200 -91.000 PHE 59 1.000 3.431 84.645 65.002 -99.200 -91.000 PHE 61 1.000 -1.983 86.394 65.031 -99.200 -91.000 TYR 68 0.840 -12.058 86.665 60.524 -99.200 -91.000 TRP 70 1.040 -16.941 96.472 59.851 -99.200 -91.000 TRP6 70 1.020 -16.842 96.353 57.502 -99.200 -91.000 HIS 81 0.900 -1.582 93.099 50.915 -99.200 -91.000 TRP 85 1.040 5.956 93.304 50.332 -99.200 -91.000 TRP6 85 1.020 4.613 94.961 51.356 -99.200 -91.000 HIS 86 0.900 10.147 94.390 48.365 -99.200 -91.000 TRP 92 1.040 11.337 90.536 64.347 -99.200 -91.000 TRP6 92 1.020 11.277 88.434 63.257 -99.200 -91.000 HIS 108 0.900 4.779 86.710 59.666 -99.200 -91.000 HIS 115 0.900 -5.253 84.655 65.412 -99.200 -91.000 TYR 116 0.840 -6.139 86.227 61.010 -99.200 -91.000 TRP 123 1.040 -3.770 83.548 54.212 -99.200 -91.000 TRP6 123 1.020 -3.045 85.462 55.377 -99.200 -91.000 PHE 130 1.000 9.332 87.732 39.183 -99.200 -91.000 TRP 150 1.040 12.463 84.183 47.747 -99.200 -91.000 TRP6 150 1.020 10.596 85.451 48.456 -99.200 -91.000 PHE 155 1.000 2.779 80.938 46.362 -99.200 -91.000 TYR 169 0.840 4.231 86.843 42.703 -99.200 -91.000 TYR 172 0.840 4.662 97.324 42.155 -99.200 -91.000 TRP 177 1.040 0.797 88.799 26.511 -99.200 -91.000 TRP6 177 1.020 1.115 87.111 28.146 -99.200 -91.000 TRP 179 1.040 4.893 97.225 30.527 -99.200 -91.000 TRP6 179 1.020 4.910 98.632 32.457 -99.200 -91.000 TYR 186 0.840 2.804 82.930 30.717 -99.200 -91.000 PHE 192 1.000 6.774 79.052 41.616 -99.200 -91.000 PHE 204 1.000 -2.691 89.281 36.882 -99.200 -91.000 HIS 207 0.900 -2.292 99.850 43.487 -99.200 -91.000 PHE 208 1.000 -4.885 98.924 35.454 -99.200 -91.000 TYR 214 0.840 -7.393 98.716 30.555 -99.200 -91.000 PHE 218 1.000 -5.797 93.369 33.933 -99.200 -91.000 PHE 225 1.000 0.271 85.543 34.610 -99.200 -91.000 TYR 247 0.840 -12.480 102.353 38.695 -99.200 -91.000 TRP 266 1.040 -4.835 99.249 48.306 -99.200 -91.000 TRP6 266 1.020 -5.121 97.056 49.142 -99.200 -91.000 TRP 274 1.040 -2.507 103.926 46.844 -99.200 -91.000 TRP6 274 1.020 -0.798 104.751 45.432 -99.200 -91.000 PHE 283 1.000 -19.266 104.242 46.759 -99.200 -91.000 TYR 293 0.840 -21.754 102.191 42.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3iA1 ALA 1 HA -0.01 -0.13 0.20 -0.75 4.34 3.65 2g3iA1 ALA 1 HB3 -0.01 -0.05 0.05 -0.04 1.41 1.36 2g3iA1 GLU 2 H -0.02 0.05 -0.15 -0.55 8.60 7.94 2g3iA1 GLU 2 HA -0.02 0.13 0.23 -0.75 4.29 3.88 2g3iA1 GLU 2 HB2 -0.01 0.20 -0.05 -0.04 2.09 2.19 2g3iA1 GLU 2 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 2g3iA1 GLU 2 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.25 2g3iA1 GLU 2 HG3 -0.01 -0.03 -0.15 -0.04 2.34 2.11 2g3iA1 SER 3 H -0.01 0.13 0.14 -0.55 8.46 8.18 2g3iA1 SER 3 HA 0.01 0.22 0.67 -0.75 4.49 4.63 2g3iA1 SER 3 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 2g3iA1 SER 3 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 2g3iA1 THR 4 H -0.01 0.07 -0.02 -0.55 8.28 7.78 2g3iA1 THR 4 HA 0.07 0.20 0.89 -0.75 4.39 4.80 2g3iA1 THR 4 HB -0.04 0.02 0.15 -0.04 4.32 4.40 2g3iA1 THR 4 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.06 2g3iA1 LEU 5 H -0.11 0.17 0.19 -0.55 8.37 8.07 2g3iA1 LEU 5 HA -0.31 0.05 0.28 -0.75 4.35 3.62 2g3iA1 LEU 5 HB2 -0.34 0.25 0.22 -0.04 1.64 1.73 2g3iA1 LEU 5 HB3 -0.93 -0.01 0.05 -0.04 1.64 0.70 2g3iA1 LEU 5 HG -0.33 -0.03 0.12 -0.04 1.64 1.36 2g3iA1 LEU 5 HD13 -0.41 -0.01 0.00 -0.04 0.93 0.48 2g3iA1 LEU 5 HD23 -0.92 0.01 -0.03 -0.04 0.89 -0.10 2g3iA1 GLY 6 H -0.04 0.56 0.08 -0.55 8.43 8.48 2g3iA1 GLY 6 HA2 0.20 -0.10 0.50 -0.51 4.01 4.10 2g3iA1 GLY 6 HA3 0.10 0.12 0.25 -0.51 4.01 3.97 2g3iA1 ALA 7 H 0.00 0.06 -0.26 -0.55 8.40 7.66 2g3iA1 ALA 7 HA 0.02 0.12 0.37 -0.75 4.34 4.11 2g3iA1 ALA 7 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 2g3iA1 ALA 8 H -0.03 0.49 -0.25 -0.55 8.40 8.07 2g3iA1 ALA 8 HA -0.02 0.14 0.52 -0.75 4.34 4.23 2g3iA1 ALA 8 HB3 -0.07 -0.02 -0.01 -0.04 1.41 1.28 2g3iA1 ALA 9 H 0.03 0.52 -0.10 -0.55 8.40 8.31 2g3iA1 ALA 9 HA 0.05 0.02 0.39 -0.75 4.34 4.05 2g3iA1 ALA 9 HB3 0.16 -0.03 -0.23 -0.04 1.41 1.27 2g3iA1 ALA 10 H 0.06 0.41 -0.17 -0.55 8.40 8.14 2g3iA1 ALA 10 HA 0.05 0.12 0.48 -0.75 4.34 4.25 2g3iA1 ALA 10 HB3 0.05 -0.00 0.13 -0.04 1.41 1.54 2g3iA1 GLN 11 H 0.02 0.40 -0.32 -0.55 8.47 8.02 2g3iA1 GLN 11 HA 0.01 -0.00 0.54 -0.75 4.36 4.15 2g3iA1 GLN 11 HB2 0.00 0.00 0.17 -0.04 2.15 2.28 2g3iA1 GLN 11 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2g3iA1 GLN 11 HG2 0.00 0.26 0.22 -0.04 2.40 2.84 2g3iA1 GLN 11 HG3 -0.00 0.00 0.08 -0.04 2.39 2.43 2g3iA1 GLN 11 HE21 0.00 -0.15 0.03 -0.04 6.97 6.81 2g3iA1 GLN 11 HE22 0.00 0.09 0.05 -0.04 7.69 7.80 2g3iA1 SER 12 H 0.01 0.41 -0.23 -0.55 8.46 8.11 2g3iA1 SER 12 HA 0.00 0.13 0.84 -0.75 4.49 4.71 2g3iA1 SER 12 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 2g3iA1 SER 12 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2g3iA1 GLY 13 H 0.02 0.42 -0.34 -0.55 8.43 7.98 2g3iA1 GLY 13 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 2g3iA1 GLY 13 HA3 0.02 0.03 0.56 -0.51 4.01 4.11 2g3iA1 ARG 14 H 0.03 0.33 -0.06 -0.55 8.46 8.21 2g3iA1 ARG 14 HA -0.01 0.31 0.88 -0.75 4.34 4.77 2g3iA1 ARG 14 HB2 -0.01 0.01 -0.05 -0.04 1.90 1.82 2g3iA1 ARG 14 HB3 -0.12 -0.15 0.05 -0.04 1.80 1.53 2g3iA1 ARG 14 HG2 -0.07 0.16 -0.12 -0.04 1.67 1.60 2g3iA1 ARG 14 HG3 -0.02 0.07 -0.32 -0.04 1.67 1.36 2g3iA1 ARG 14 HD2 -0.02 -0.09 -0.10 -0.04 3.22 2.97 2g3iA1 ARG 14 HD3 -0.07 -0.24 -0.21 -0.04 3.22 2.65 2g3iA1 TYR 15 H -0.32 0.35 0.35 -0.55 8.29 8.11 2g3iA1 TYR 15 HA 0.10 0.21 0.87 -0.75 4.56 4.98 2g3iA1 TYR 15 HB2 0.07 -0.07 -0.11 -0.04 3.06 2.91 2g3iA1 TYR 15 HB3 0.05 0.12 -0.13 -0.04 2.98 2.98 2g3iA1 TYR 15 HD2 0.02 0.06 -0.36 -0.04 7.15 6.82 2g3iA1 TYR 15 HE2 -0.02 -0.02 -0.40 -0.04 6.85 6.37 2g3iA1 PHE 16 H 0.38 0.20 0.18 -0.55 8.34 8.55 2g3iA1 PHE 16 HA 0.22 0.31 0.78 -0.75 4.62 5.18 2g3iA1 PHE 16 HB2 0.10 0.12 -0.11 -0.04 3.15 3.22 2g3iA1 PHE 16 HB3 0.18 -0.08 -0.03 -0.04 3.06 3.10 2g3iA1 PHE 16 HD2 0.29 0.06 -0.08 -0.04 7.28 7.51 2g3iA1 PHE 16 HE2 0.21 -0.04 -0.03 -0.04 7.38 7.48 2g3iA1 PHE 16 HZ 0.15 -0.08 -0.07 -0.04 7.32 7.28 2g3iA1 GLY 17 H -0.02 0.67 0.41 -0.55 8.43 8.94 2g3iA1 GLY 17 HA2 0.24 0.18 1.01 -0.51 4.01 4.93 2g3iA1 GLY 17 HA3 0.09 -0.03 0.17 -0.51 4.01 3.72 2g3iA1 THR 18 H -0.15 0.58 0.27 -0.55 8.28 8.43 2g3iA1 THR 18 HA -0.24 0.33 0.77 -0.75 4.39 4.49 2g3iA1 THR 18 HB -1.92 0.04 -0.18 -0.04 4.32 2.22 2g3iA1 THR 18 HG23 -0.42 0.01 -0.21 -0.04 1.22 0.55 2g3iA1 ALA 19 H -0.27 0.21 0.25 -0.55 8.40 8.04 2g3iA1 ALA 19 HA -0.39 0.24 0.79 -0.75 4.34 4.23 2g3iA1 ALA 19 HB3 -1.34 -0.02 -0.03 -0.04 1.41 -0.02 2g3iA1 ILE 20 H -0.21 0.78 0.37 -0.55 8.25 8.64 2g3iA1 ILE 20 HA -0.08 0.12 0.87 -0.75 4.18 4.33 2g3iA1 ILE 20 HB -0.08 0.01 0.03 -0.04 1.89 1.81 2g3iA1 ILE 20 HG12 -0.11 0.02 -0.32 -0.04 1.49 1.04 2g3iA1 ILE 20 HG13 -0.01 0.10 -0.12 -0.04 1.21 1.14 2g3iA1 ILE 20 HG23 -0.24 -0.02 -0.25 -0.04 0.93 0.39 2g3iA1 ILE 20 HD13 -0.34 0.02 -0.09 -0.04 0.88 0.44 2g3iA1 ALA 21 H -0.05 0.24 0.11 -0.55 8.40 8.16 2g3iA1 ALA 21 HA -0.09 0.03 0.91 -0.75 4.34 4.43 2g3iA1 ALA 21 HB3 -0.14 0.03 0.06 -0.04 1.41 1.32 2g3iA1 SER 22 H -0.05 0.13 0.15 -0.55 8.46 8.14 2g3iA1 SER 22 HA -0.09 0.17 0.34 -0.75 4.49 4.16 2g3iA1 SER 22 HB2 -0.00 0.09 0.05 -0.04 3.95 4.05 2g3iA1 SER 22 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 2g3iA1 GLY 23 H -0.09 0.04 -0.14 -0.55 8.43 7.70 2g3iA1 GLY 23 HA2 -0.08 0.13 0.42 -0.51 4.01 3.97 2g3iA1 GLY 23 HA3 -0.09 0.05 0.25 -0.51 4.01 3.71 2g3iA1 LYS 24 H -0.27 0.39 -0.53 -0.55 8.42 7.45 2g3iA1 LYS 24 HA -0.34 0.17 0.77 -0.75 4.32 4.17 2g3iA1 LYS 24 HB2 -0.84 0.07 0.09 -0.04 1.87 1.14 2g3iA1 LYS 24 HB3 -1.85 -0.02 0.12 -0.04 1.79 -0.00 2g3iA1 LYS 24 HG2 -0.47 0.02 0.00 -0.04 1.46 0.97 2g3iA1 LYS 24 HG3 -0.33 -0.02 -0.23 -0.04 1.46 0.84 2g3iA1 LYS 24 HD2 -0.41 -0.07 0.03 -0.04 1.69 1.20 2g3iA1 LYS 24 HD3 -0.49 -0.04 0.03 -0.04 1.68 1.14 2g3iA1 LYS 24 HE2 -0.16 -0.03 -0.05 -0.04 2.99 2.71 2g3iA1 LYS 24 HE3 -0.11 0.09 0.03 -0.04 2.99 2.97 2g3iA1 LEU 25 H -0.20 0.39 -0.17 -0.55 8.37 7.85 2g3iA1 LEU 25 HA -0.22 0.10 0.39 -0.75 4.35 3.87 2g3iA1 LEU 25 HB2 -0.11 0.09 0.08 -0.04 1.64 1.66 2g3iA1 LEU 25 HB3 -0.16 0.05 0.06 -0.04 1.64 1.55 2g3iA1 LEU 25 HG -0.27 -0.02 0.01 -0.04 1.64 1.33 2g3iA1 LEU 25 HD13 -0.07 0.00 -0.09 -0.04 0.93 0.73 2g3iA1 LEU 25 HD23 -1.13 0.00 -0.07 -0.04 0.89 -0.35 2g3iA1 GLY 26 H -0.10 0.12 -0.36 -0.55 8.43 7.55 2g3iA1 GLY 26 HA2 -0.01 0.17 0.63 -0.51 4.01 4.29 2g3iA1 GLY 26 HA3 -0.03 0.02 0.26 -0.51 4.01 3.74 2g3iA1 ASP 27 H -0.09 0.43 -0.52 -0.55 8.40 7.68 2g3iA1 ASP 27 HA -0.02 0.11 0.81 -0.75 4.63 4.77 2g3iA1 ASP 27 HB2 -0.13 0.01 0.08 -0.04 2.71 2.63 2g3iA1 ASP 27 HB3 -0.11 0.18 0.29 -0.04 2.70 3.02 2g3iA1 SER 28 H 0.02 0.24 0.12 -0.55 8.46 8.29 2g3iA1 SER 28 HA 0.06 0.14 0.19 -0.75 4.49 4.13 2g3iA1 SER 28 HB2 0.03 0.00 -0.00 -0.04 3.95 3.94 2g3iA1 SER 28 HB3 0.03 0.00 0.06 -0.04 3.93 3.98 2g3iA1 ALA 29 H 0.03 0.09 -0.05 -0.55 8.40 7.92 2g3iA1 ALA 29 HA 0.01 0.14 0.54 -0.75 4.34 4.27 2g3iA1 ALA 29 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 2g3iA1 TYR 30 H 0.12 0.10 -0.32 -0.55 8.29 7.65 2g3iA1 TYR 30 HA -0.07 0.02 0.51 -0.75 4.56 4.26 2g3iA1 TYR 30 HB2 -0.07 -0.09 0.10 -0.04 3.06 2.96 2g3iA1 TYR 30 HB3 -0.09 0.30 0.21 -0.04 2.98 3.36 2g3iA1 TYR 30 HD2 -0.16 0.06 -0.07 -0.04 7.15 6.93 2g3iA1 TYR 30 HE2 -0.28 -0.04 -0.02 -0.04 6.85 6.47 2g3iA1 THR 31 H 0.13 0.56 0.02 -0.55 8.28 8.44 2g3iA1 THR 31 HA -0.04 0.00 0.43 -0.75 4.39 4.02 2g3iA1 THR 31 HB 0.39 0.04 0.01 -0.04 4.32 4.72 2g3iA1 THR 31 HG23 -0.09 0.05 0.03 -0.04 1.22 1.17 2g3iA1 THR 32 H 0.04 0.52 -0.22 -0.55 8.28 8.08 2g3iA1 THR 32 HA 0.05 0.08 0.55 -0.75 4.39 4.32 2g3iA1 THR 32 HB -0.02 0.03 0.17 -0.04 4.32 4.46 2g3iA1 THR 32 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 2g3iA1 ILE 33 H -0.11 0.36 -0.14 -0.55 8.25 7.82 2g3iA1 ILE 33 HA -0.21 0.05 0.42 -0.75 4.18 3.68 2g3iA1 ILE 33 HB -0.31 0.05 0.18 -0.04 1.89 1.76 2g3iA1 ILE 33 HG12 -0.46 0.02 0.06 -0.04 1.49 1.06 2g3iA1 ILE 33 HG13 -0.19 0.00 0.10 -0.04 1.21 1.08 2g3iA1 ILE 33 HG23 -0.98 -0.02 -0.10 -0.04 0.93 -0.21 2g3iA1 ILE 33 HD13 -0.23 -0.02 0.02 -0.04 0.88 0.61 2g3iA1 ALA 34 H -0.13 0.52 -0.08 -0.55 8.40 8.16 2g3iA1 ALA 34 HA 0.39 -0.06 0.19 -0.75 4.34 4.11 2g3iA1 ALA 34 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.27 2g3iA1 SER 35 H 0.23 0.53 -0.22 -0.55 8.46 8.45 2g3iA1 SER 35 HA 0.10 0.10 0.38 -0.75 4.49 4.32 2g3iA1 SER 35 HB2 0.23 -0.04 0.13 -0.04 3.95 4.24 2g3iA1 SER 35 HB3 0.08 -0.01 0.14 -0.04 3.93 4.10 2g3iA1 ARG 36 H 0.01 0.39 -0.09 -0.55 8.46 8.23 2g3iA1 ARG 36 HA -0.02 0.06 0.50 -0.75 4.34 4.13 2g3iA1 ARG 36 HB2 -0.03 0.01 0.16 -0.04 1.90 2.00 2g3iA1 ARG 36 HB3 -0.07 0.05 0.20 -0.04 1.80 1.94 2g3iA1 ARG 36 HG2 -0.04 -0.06 -0.17 -0.04 1.67 1.36 2g3iA1 ARG 36 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 2g3iA1 ARG 36 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2g3iA1 ARG 36 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 2g3iA1 GLU 37 H -0.12 0.54 -0.07 -0.55 8.60 8.40 2g3iA1 GLU 37 HA -0.15 -0.00 0.53 -0.75 4.29 3.91 2g3iA1 GLU 37 HB2 -0.90 0.09 0.01 -0.04 2.09 1.25 2g3iA1 GLU 37 HB3 -0.54 -0.18 0.08 -0.04 1.99 1.32 2g3iA1 GLU 37 HG2 -0.15 0.10 0.05 -0.04 2.34 2.29 2g3iA1 GLU 37 HG3 -0.11 -0.07 0.02 -0.04 2.34 2.14 2g3iA1 PHE 38 H 0.07 0.52 -0.02 -0.55 8.34 8.36 2g3iA1 PHE 38 HA 0.18 0.14 1.13 -0.75 4.62 5.32 2g3iA1 PHE 38 HB2 0.12 0.15 0.10 -0.04 3.15 3.48 2g3iA1 PHE 38 HB3 0.15 -0.04 0.20 -0.04 3.06 3.34 2g3iA1 PHE 38 HD2 0.24 0.14 -0.18 -0.04 7.28 7.45 2g3iA1 PHE 38 HE2 0.23 -0.07 -0.12 -0.04 7.38 7.38 2g3iA1 PHE 38 HZ 0.30 -0.04 -0.04 -0.04 7.32 7.49 2g3iA1 ASN 39 H 0.29 0.37 0.36 -0.55 8.53 9.00 2g3iA1 ASN 39 HA 0.08 0.35 0.90 -0.75 4.76 5.33 2g3iA1 ASN 39 HB2 0.06 0.07 0.26 -0.04 2.88 3.22 2g3iA1 ASN 39 HB3 0.07 0.04 0.00 -0.04 2.79 2.87 2g3iA1 ASN 39 HD21 0.14 0.17 0.16 -0.04 7.03 7.46 2g3iA1 ASN 39 HD22 0.09 0.04 -0.04 -0.04 7.74 7.79 2g3iA1 MET 40 H 0.18 0.22 0.10 -0.55 8.47 8.43 2g3iA1 MET 40 HA -0.08 0.29 0.64 -0.75 4.52 4.61 2g3iA1 MET 40 HB2 -0.29 0.11 -0.25 -0.04 2.15 1.68 2g3iA1 MET 40 HB3 -0.03 -0.13 -0.24 -0.04 2.03 1.58 2g3iA1 MET 40 HG2 -0.82 -0.04 -0.29 -0.04 2.63 1.45 2g3iA1 MET 40 HG3 -0.23 -0.03 -0.33 -0.04 2.56 1.93 2g3iA1 MET 40 HE3 -0.74 0.02 -0.17 -0.04 2.10 1.17 2g3iA1 VAL 41 H -0.08 0.54 0.24 -0.55 8.24 8.40 2g3iA1 VAL 41 HA -0.03 0.25 0.97 -0.75 4.13 4.56 2g3iA1 VAL 41 HB 0.04 0.12 0.01 -0.04 2.12 2.24 2g3iA1 VAL 41 HG13 0.07 -0.04 -0.26 -0.04 0.97 0.70 2g3iA1 VAL 41 HG23 0.24 0.00 -0.26 -0.04 0.95 0.89 2g3iA1 THR 42 H -0.09 0.56 0.35 -0.55 8.28 8.55 2g3iA1 THR 42 HA -0.06 0.34 0.87 -0.75 4.39 4.79 2g3iA1 THR 42 HB -0.01 -0.10 -0.05 -0.04 4.32 4.12 2g3iA1 THR 42 HG23 0.12 0.06 -0.20 -0.04 1.22 1.15 2g3iA1 ALA 43 H -0.01 0.28 0.12 -0.55 8.40 8.24 2g3iA1 ALA 43 HA -0.03 0.18 0.75 -0.75 4.34 4.49 2g3iA1 ALA 43 HB3 0.06 -0.03 0.10 -0.04 1.41 1.50 2g3iA1 GLU 44 H -0.12 0.61 0.30 -0.55 8.60 8.84 2g3iA1 GLU 44 HA -0.21 0.11 0.24 -0.75 4.29 3.69 2g3iA1 GLU 44 HB2 -0.36 0.01 -0.16 -0.04 2.09 1.55 2g3iA1 GLU 44 HB3 -0.10 -0.11 0.03 -0.04 1.99 1.77 2g3iA1 GLU 44 HG2 0.03 -0.00 -0.13 -0.04 2.34 2.19 2g3iA1 GLU 44 HG3 -0.40 0.03 -0.01 -0.04 2.34 1.92 2g3iA1 ASN 45 H 0.07 -0.15 -0.05 -0.55 8.53 7.85 2g3iA1 ASN 45 HA 0.21 0.26 0.83 -0.75 4.76 5.30 2g3iA1 ASN 45 HB2 0.07 -0.07 0.00 -0.04 2.88 2.84 2g3iA1 ASN 45 HB3 0.11 0.03 0.00 -0.04 2.79 2.90 2g3iA1 ASN 45 HD21 0.08 0.06 -0.13 -0.04 7.03 7.00 2g3iA1 ASN 45 HD22 0.03 -0.11 -0.09 -0.04 7.74 7.53 2g3iA1 GLU 46 H 0.10 -0.05 0.04 -0.55 8.60 8.14 2g3iA1 GLU 46 HA 0.12 0.12 0.17 -0.75 4.29 3.95 2g3iA1 GLU 46 HB2 0.11 0.05 -0.00 -0.04 2.09 2.20 2g3iA1 GLU 46 HB3 0.13 -0.03 -0.23 -0.04 1.99 1.83 2g3iA1 GLU 46 HG2 0.07 0.11 -0.06 -0.04 2.34 2.41 2g3iA1 GLU 46 HG3 0.07 0.06 -0.01 -0.04 2.34 2.41 2g3iA1 MET 47 H 0.18 0.09 -0.37 -0.55 8.47 7.81 2g3iA1 MET 47 HA 0.29 0.23 0.85 -0.75 4.52 5.15 2g3iA1 MET 47 HB2 0.17 0.08 0.05 -0.04 2.15 2.42 2g3iA1 MET 47 HB3 0.37 0.00 -0.01 -0.04 2.03 2.35 2g3iA1 MET 47 HG2 0.24 0.10 -0.09 -0.04 2.63 2.84 2g3iA1 MET 47 HG3 0.11 -0.19 -0.22 -0.04 2.56 2.23 2g3iA1 MET 47 HE3 -0.10 0.00 -0.05 -0.04 2.10 1.91 2g3iA1 LYS 48 H 0.19 0.17 -0.10 -0.55 8.42 8.12 2g3iA1 LYS 48 HA 0.19 0.12 0.71 -0.75 4.32 4.59 2g3iA1 LYS 48 HB2 0.18 0.04 0.09 -0.04 1.87 2.14 2g3iA1 LYS 48 HB3 0.24 -0.07 0.13 -0.04 1.79 2.05 2g3iA1 LYS 48 HG2 0.13 -0.02 -0.07 -0.04 1.46 1.46 2g3iA1 LYS 48 HG3 0.17 0.00 -0.06 -0.04 1.46 1.53 2g3iA1 LYS 48 HD2 0.23 0.01 0.12 -0.04 1.69 2.01 2g3iA1 LYS 48 HD3 0.43 -0.05 0.01 -0.04 1.68 2.03 2g3iA1 LYS 48 HE2 0.28 -0.06 -0.05 -0.04 2.99 3.12 2g3iA1 LYS 48 HE3 0.35 0.27 0.13 -0.04 2.99 3.70 2g3iA1 ILE 49 H 0.14 0.17 0.16 -0.55 8.25 8.16 2g3iA1 ILE 49 HA 0.07 0.13 0.21 -0.75 4.18 3.83 2g3iA1 ILE 49 HB -0.14 0.09 0.16 -0.04 1.89 1.96 2g3iA1 ILE 49 HG12 -0.22 0.16 0.02 -0.04 1.49 1.41 2g3iA1 ILE 49 HG13 0.08 -0.06 0.03 -0.04 1.21 1.22 2g3iA1 ILE 49 HG23 -0.54 0.00 -0.03 -0.04 0.93 0.32 2g3iA1 ILE 49 HD13 -0.11 -0.01 -0.00 -0.04 0.88 0.72 2g3iA1 ASP 50 H 0.00 0.24 0.02 -0.55 8.40 8.11 2g3iA1 ASP 50 HA -0.01 0.10 0.35 -0.75 4.63 4.31 2g3iA1 ASP 50 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 2g3iA1 ASP 50 HB3 -0.10 0.03 -0.20 -0.04 2.70 2.39 2g3iA1 ALA 51 H 0.09 0.07 -0.49 -0.55 8.40 7.53 2g3iA1 ALA 51 HA 0.06 0.04 0.62 -0.75 4.34 4.31 2g3iA1 ALA 51 HB3 0.12 0.02 -0.04 -0.04 1.41 1.47 2g3iA1 THR 52 H 0.17 0.29 -0.16 -0.55 8.28 8.03 2g3iA1 THR 52 HA -0.01 0.42 1.05 -0.75 4.39 5.08 2g3iA1 THR 52 HB 0.18 -0.08 -0.04 -0.04 4.32 4.34 2g3iA1 THR 52 HG23 0.33 -0.01 -0.05 -0.04 1.22 1.45 2g3iA1 GLU 53 H 0.18 0.62 0.04 -0.55 8.60 8.88 2g3iA1 GLU 53 HA -0.15 0.28 0.60 -0.75 4.29 4.27 2g3iA1 GLU 53 HB2 0.26 -0.00 -0.09 -0.04 2.09 2.22 2g3iA1 GLU 53 HB3 0.32 -0.04 0.15 -0.04 1.99 2.38 2g3iA1 GLU 53 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.20 2g3iA1 GLU 53 HG3 -0.84 0.06 -0.12 -0.04 2.34 1.41 2g3iA1 PRO 54 HA 0.16 -0.04 0.47 -0.51 4.44 4.52 2g3iA1 PRO 54 HB2 0.05 -0.07 0.01 -0.04 2.28 2.23 2g3iA1 PRO 54 HB3 0.05 0.25 0.17 -0.04 2.02 2.45 2g3iA1 PRO 54 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2g3iA1 PRO 54 HG3 0.01 0.05 -0.00 -0.04 2.03 2.04 2g3iA1 PRO 54 HD2 -0.06 0.26 -0.12 -0.04 3.68 3.72 2g3iA1 PRO 54 HD3 0.02 0.09 -0.48 -0.04 3.65 3.24 2g3iA1 GLN 55 H -0.04 0.33 -0.17 -0.55 8.47 8.05 2g3iA1 GLN 55 HA -0.14 0.07 0.81 -0.75 4.36 4.35 2g3iA1 GLN 55 HB2 -0.11 -0.02 0.08 -0.04 2.15 2.06 2g3iA1 GLN 55 HB3 -0.08 -0.01 -0.03 -0.04 2.02 1.85 2g3iA1 GLN 55 HG2 -0.20 0.01 -0.15 -0.04 2.40 2.02 2g3iA1 GLN 55 HG3 -0.27 0.09 -0.26 -0.04 2.39 1.91 2g3iA1 GLN 55 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.81 2g3iA1 GLN 55 HE22 -0.08 0.02 -0.07 -0.04 7.69 7.52 2g3iA1 ARG 56 H -1.03 0.08 0.06 -0.55 8.46 7.02 2g3iA1 ARG 56 HA -1.97 0.04 0.29 -0.75 4.34 1.94 2g3iA1 ARG 56 HB2 -1.53 -0.04 0.08 -0.04 1.90 0.37 2g3iA1 ARG 56 HB3 -0.67 0.01 0.11 -0.04 1.80 1.21 2g3iA1 ARG 56 HG2 -0.54 0.05 -0.22 -0.04 1.67 0.92 2g3iA1 ARG 56 HG3 -1.27 -0.01 -0.02 -0.04 1.67 0.33 2g3iA1 ARG 56 HD2 -0.21 -0.00 -0.04 -0.04 3.22 2.92 2g3iA1 ARG 56 HD3 -0.26 -0.00 -0.03 -0.04 3.22 2.89 2g3iA1 GLY 57 H -0.62 0.12 0.15 -0.55 8.43 7.54 2g3iA1 GLY 57 HA2 -0.25 0.00 0.33 -0.51 4.01 3.58 2g3iA1 GLY 57 HA3 -0.24 0.06 0.46 -0.51 4.01 3.78 2g3iA1 GLN 58 H -0.44 0.56 -0.35 -0.55 8.47 7.69 2g3iA1 GLN 58 HA -0.13 0.15 0.97 -0.75 4.36 4.59 2g3iA1 GLN 58 HB2 -0.18 -0.09 -0.01 -0.04 2.15 1.83 2g3iA1 GLN 58 HB3 -0.10 0.02 -0.09 -0.04 2.02 1.81 2g3iA1 GLN 58 HG2 -0.18 0.07 -0.29 -0.04 2.40 1.97 2g3iA1 GLN 58 HG3 -0.11 -0.06 -0.09 -0.04 2.39 2.09 2g3iA1 GLN 58 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 2g3iA1 GLN 58 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.60 2g3iA1 PHE 59 H 0.07 0.12 0.13 -0.55 8.34 8.11 2g3iA1 PHE 59 HA -0.24 0.39 0.61 -0.75 4.62 4.62 2g3iA1 PHE 59 HB2 -0.12 -0.04 0.09 -0.04 3.15 3.04 2g3iA1 PHE 59 HB3 -1.17 0.02 0.03 -0.04 3.06 1.90 2g3iA1 PHE 59 HD2 -0.09 0.07 -0.09 -0.04 7.28 7.14 2g3iA1 PHE 59 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.29 2g3iA1 PHE 59 HZ 0.05 0.09 -0.06 -0.04 7.32 7.36 2g3iA1 ASN 60 H -0.38 0.73 0.29 -0.55 8.53 8.62 2g3iA1 ASN 60 HA -0.13 0.06 0.86 -0.75 4.76 4.79 2g3iA1 ASN 60 HB2 -0.07 0.04 -0.03 -0.04 2.88 2.78 2g3iA1 ASN 60 HB3 -0.07 0.18 0.20 -0.04 2.79 3.06 2g3iA1 ASN 60 HD21 0.01 -0.08 0.03 -0.04 7.03 6.95 2g3iA1 ASN 60 HD22 -0.00 0.06 0.03 -0.04 7.74 7.78 2g3iA1 PHE 61 H -0.00 0.18 0.12 -0.55 8.34 8.09 2g3iA1 PHE 61 HA 0.04 0.26 0.91 -0.75 4.62 5.08 2g3iA1 PHE 61 HB2 -0.32 0.04 0.05 -0.04 3.15 2.88 2g3iA1 PHE 61 HB3 -0.34 -0.01 0.11 -0.04 3.06 2.78 2g3iA1 PHE 61 HD2 -0.20 -0.02 -0.04 -0.04 7.28 6.99 2g3iA1 PHE 61 HE2 -0.09 0.00 -0.04 -0.04 7.38 7.22 2g3iA1 PHE 61 HZ -0.51 0.09 -0.23 -0.04 7.32 6.63 2g3iA1 SER 62 H 0.09 0.14 -0.02 -0.55 8.46 8.12 2g3iA1 SER 62 HA 0.14 0.12 0.22 -0.75 4.49 4.21 2g3iA1 SER 62 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 2g3iA1 SER 62 HB3 0.08 0.04 -0.02 -0.04 3.93 3.99 2g3iA1 ALA 63 H 0.11 0.20 -0.05 -0.55 8.40 8.11 2g3iA1 ALA 63 HA 0.10 0.09 0.47 -0.75 4.34 4.25 2g3iA1 ALA 63 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2g3iA1 GLY 64 H 0.21 0.21 -0.18 -0.55 8.43 8.13 2g3iA1 GLY 64 HA2 0.20 -0.11 0.30 -0.51 4.01 3.89 2g3iA1 GLY 64 HA3 0.36 0.21 0.24 -0.51 4.01 4.31 2g3iA1 ASP 65 H 0.30 0.61 -0.18 -0.55 8.40 8.59 2g3iA1 ASP 65 HA 0.46 0.05 0.39 -0.75 4.63 4.77 2g3iA1 ASP 65 HB2 0.23 0.08 0.07 -0.04 2.71 3.05 2g3iA1 ASP 65 HB3 0.25 -0.02 -0.01 -0.04 2.70 2.88 2g3iA1 ARG 66 H 0.18 0.35 -0.26 -0.55 8.46 8.19 2g3iA1 ARG 66 HA 0.16 0.07 0.45 -0.75 4.34 4.26 2g3iA1 ARG 66 HB2 0.11 0.00 0.13 -0.04 1.90 2.10 2g3iA1 ARG 66 HB3 0.10 0.00 0.22 -0.04 1.80 2.08 2g3iA1 ARG 66 HG2 0.06 -0.05 -0.15 -0.04 1.67 1.49 2g3iA1 ARG 66 HG3 0.11 0.00 0.04 -0.04 1.67 1.78 2g3iA1 ARG 66 HD2 0.06 0.00 -0.00 -0.04 3.22 3.23 2g3iA1 ARG 66 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 2g3iA1 VAL 67 H 0.16 0.41 -0.15 -0.55 8.24 8.11 2g3iA1 VAL 67 HA 0.14 0.02 0.35 -0.75 4.13 3.88 2g3iA1 VAL 67 HB 0.12 0.16 0.13 -0.04 2.12 2.49 2g3iA1 VAL 67 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 2g3iA1 VAL 67 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 2g3iA1 TYR 68 H 0.28 0.57 -0.07 -0.55 8.29 8.52 2g3iA1 TYR 68 HA 0.05 0.02 0.29 -0.75 4.56 4.18 2g3iA1 TYR 68 HB2 0.03 -0.03 0.02 -0.04 3.06 3.04 2g3iA1 TYR 68 HB3 0.22 -0.00 0.13 -0.04 2.98 3.28 2g3iA1 TYR 68 HD2 0.05 -0.04 -0.09 -0.04 7.15 7.03 2g3iA1 TYR 68 HE2 0.02 0.12 -0.02 -0.04 6.85 6.93 2g3iA1 ASN 69 H 0.22 0.66 -0.18 -0.55 8.53 8.69 2g3iA1 ASN 69 HA -0.15 0.05 0.38 -0.75 4.76 4.28 2g3iA1 ASN 69 HB2 0.15 0.06 0.14 -0.04 2.88 3.19 2g3iA1 ASN 69 HB3 0.07 -0.05 -0.01 -0.04 2.79 2.76 2g3iA1 ASN 69 HD21 0.17 -0.05 -0.04 -0.04 7.03 7.07 2g3iA1 ASN 69 HD22 0.15 -0.05 -0.07 -0.04 7.74 7.72 2g3iA1 TRP 70 H 0.26 0.48 -0.19 -0.55 7.97 7.97 2g3iA1 TRP 70 HA -0.03 0.02 0.42 -0.75 4.62 4.27 2g3iA1 TRP 70 HB2 0.01 -0.00 0.11 -0.04 3.23 3.30 2g3iA1 TRP 70 HB3 -0.00 0.04 0.11 -0.04 3.23 3.34 2g3iA1 TRP 70 HD1 0.01 -0.01 0.00 -0.04 7.22 7.19 2g3iA1 TRP 70 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.14 2g3iA1 TRP 70 HE3 -0.03 0.07 -0.29 -0.04 7.59 7.31 2g3iA1 TRP 70 HZ2 -0.02 0.06 0.01 -0.04 7.44 7.46 2g3iA1 TRP 70 HZ3 -0.03 0.01 -0.19 -0.04 7.13 6.88 2g3iA1 TRP 70 HH2 -0.02 -0.01 -0.34 -0.04 7.19 6.78 2g3iA1 ALA 71 H 0.15 0.53 -0.26 -0.55 8.40 8.27 2g3iA1 ALA 71 HA -0.21 0.00 0.25 -0.75 4.34 3.63 2g3iA1 ALA 71 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 2g3iA1 VAL 72 H -0.35 0.51 -0.07 -0.55 8.24 7.78 2g3iA1 VAL 72 HA -0.21 0.16 0.40 -0.75 4.13 3.72 2g3iA1 VAL 72 HB -0.52 0.08 0.15 -0.04 2.12 1.79 2g3iA1 VAL 72 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 2g3iA1 VAL 72 HG23 -0.34 -0.00 0.04 -0.04 0.95 0.60 2g3iA1 GLN 73 H -0.25 0.49 -0.18 -0.55 8.47 7.99 2g3iA1 GLN 73 HA -0.15 0.04 0.57 -0.75 4.36 4.06 2g3iA1 GLN 73 HB2 -0.24 0.09 0.11 -0.04 2.15 2.07 2g3iA1 GLN 73 HB3 -0.16 -0.08 0.07 -0.04 2.02 1.81 2g3iA1 GLN 73 HG2 -0.07 -0.06 0.04 -0.04 2.40 2.27 2g3iA1 GLN 73 HG3 -0.10 0.03 0.06 -0.04 2.39 2.34 2g3iA1 GLN 73 HE21 0.03 -0.09 -0.06 -0.04 6.97 6.82 2g3iA1 GLN 73 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2g3iA1 ASN 74 H -0.46 0.36 -0.47 -0.55 8.53 7.41 2g3iA1 ASN 74 HA -0.29 0.11 0.84 -0.75 4.76 4.67 2g3iA1 ASN 74 HB2 -1.10 0.10 0.10 -0.04 2.88 1.93 2g3iA1 ASN 74 HB3 -0.53 -0.03 0.19 -0.04 2.79 2.38 2g3iA1 ASN 74 HD21 -0.79 -0.16 -0.06 -0.04 7.03 5.98 2g3iA1 ASN 74 HD22 -1.33 0.88 0.12 -0.04 7.74 7.37 2g3iA1 GLY 75 H -0.21 0.26 -0.29 -0.55 8.43 7.65 2g3iA1 GLY 75 HA2 -0.10 0.01 0.28 -0.51 4.01 3.68 2g3iA1 GLY 75 HA3 -0.10 0.00 0.27 -0.51 4.01 3.67 2g3iA1 LYS 76 H -0.17 0.54 -0.04 -0.55 8.42 8.20 2g3iA1 LYS 76 HA -0.04 0.24 0.88 -0.75 4.32 4.65 2g3iA1 LYS 76 HB2 -0.09 -0.10 -0.13 -0.04 1.87 1.52 2g3iA1 LYS 76 HB3 -0.02 -0.01 -0.32 -0.04 1.79 1.40 2g3iA1 LYS 76 HG2 0.09 -0.18 -0.41 -0.04 1.46 0.92 2g3iA1 LYS 76 HG3 -0.00 0.14 -0.18 -0.04 1.46 1.38 2g3iA1 LYS 76 HD2 -0.29 0.08 -0.29 -0.04 1.69 1.15 2g3iA1 LYS 76 HD3 -0.16 -0.22 -0.14 -0.04 1.68 1.12 2g3iA1 LYS 76 HE2 -0.25 -0.23 -0.01 -0.04 2.99 2.46 2g3iA1 LYS 76 HE3 0.14 -0.02 -0.01 -0.04 2.99 3.06 2g3iA1 GLN 77 H -0.05 0.44 0.22 -0.55 8.47 8.53 2g3iA1 GLN 77 HA -0.05 0.20 0.76 -0.75 4.36 4.51 2g3iA1 GLN 77 HB2 -0.12 -0.01 0.10 -0.04 2.15 2.07 2g3iA1 GLN 77 HB3 -0.09 -0.12 0.16 -0.04 2.02 1.92 2g3iA1 GLN 77 HG2 -0.03 0.04 0.02 -0.04 2.40 2.40 2g3iA1 GLN 77 HG3 -0.03 0.07 0.01 -0.04 2.39 2.40 2g3iA1 GLN 77 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2g3iA1 GLN 77 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2g3iA1 VAL 78 H -0.08 0.22 0.24 -0.55 8.24 8.06 2g3iA1 VAL 78 HA -0.10 0.28 1.02 -0.75 4.13 4.58 2g3iA1 VAL 78 HB -0.01 0.05 0.07 -0.04 2.12 2.19 2g3iA1 VAL 78 HG13 -0.10 -0.03 -0.20 -0.04 0.97 0.59 2g3iA1 VAL 78 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 2g3iA1 ARG 79 H -0.16 0.61 0.31 -0.55 8.46 8.68 2g3iA1 ARG 79 HA -0.28 0.18 0.97 -0.75 4.34 4.46 2g3iA1 ARG 79 HB2 -0.10 -0.10 -0.05 -0.04 1.90 1.62 2g3iA1 ARG 79 HB3 -0.12 0.03 -0.11 -0.04 1.80 1.56 2g3iA1 ARG 79 HG2 -0.20 0.05 -0.18 -0.04 1.67 1.29 2g3iA1 ARG 79 HG3 -0.19 -0.01 -0.21 -0.04 1.67 1.21 2g3iA1 ARG 79 HD2 -0.05 0.01 -0.27 -0.04 3.22 2.86 2g3iA1 ARG 79 HD3 -0.01 -0.03 -0.23 -0.04 3.22 2.91 2g3iA1 GLY 80 H -0.77 0.76 0.32 -0.55 8.43 8.20 2g3iA1 GLY 80 HA2 -0.73 0.04 0.69 -0.51 4.01 3.51 2g3iA1 GLY 80 HA3 -2.50 0.07 0.27 -0.51 4.01 1.34 2g3iA1 HIS 81 H 0.03 0.21 0.05 -0.55 8.41 8.16 2g3iA1 HIS 81 HA 0.09 0.07 0.69 -0.75 4.63 4.73 2g3iA1 HIS 81 HB2 0.04 0.01 -0.26 -0.04 3.26 3.01 2g3iA1 HIS 81 HB3 0.09 0.06 0.05 -0.04 3.20 3.36 2g3iA1 HIS 81 HD2 0.20 0.13 -0.14 -0.04 6.97 7.12 2g3iA1 HIS 81 HE1 -0.46 -0.09 -0.13 -0.04 7.75 7.03 2g3iA1 THR 82 H 0.06 0.27 -0.04 -0.55 8.28 8.03 2g3iA1 THR 82 HA 0.24 0.20 0.21 -0.75 4.39 4.29 2g3iA1 THR 82 HB -0.49 -0.07 0.02 -0.04 4.32 3.74 2g3iA1 THR 82 HG23 -0.55 -0.02 -0.21 -0.04 1.22 0.40 2g3iA1 LEU 83 H 0.10 0.51 0.18 -0.55 8.37 8.62 2g3iA1 LEU 83 HA 0.15 0.13 0.40 -0.75 4.35 4.28 2g3iA1 LEU 83 HB2 -0.08 0.15 0.21 -0.04 1.64 1.89 2g3iA1 LEU 83 HB3 -0.08 -0.02 0.04 -0.04 1.64 1.53 2g3iA1 LEU 83 HG -0.28 -0.07 -0.16 -0.04 1.64 1.09 2g3iA1 LEU 83 HD13 -0.76 -0.00 -0.07 -0.04 0.93 0.05 2g3iA1 LEU 83 HD23 -0.85 0.02 -0.13 -0.04 0.89 -0.11 2g3iA1 ALA 84 H 0.12 0.21 0.05 -0.55 8.40 8.23 2g3iA1 ALA 84 HA 0.16 0.11 0.82 -0.75 4.34 4.68 2g3iA1 ALA 84 HB3 0.29 0.02 -0.00 -0.04 1.41 1.68 2g3iA1 TRP 85 H 0.19 0.35 0.11 -0.55 7.97 8.07 2g3iA1 TRP 85 HA 0.14 0.16 0.81 -0.75 4.62 4.97 2g3iA1 TRP 85 HB2 -0.02 0.00 -0.49 -0.04 3.23 2.69 2g3iA1 TRP 85 HB3 -0.09 0.15 -0.08 -0.04 3.23 3.16 2g3iA1 TRP 85 HD1 0.11 0.15 0.13 -0.04 7.22 7.58 2g3iA1 TRP 85 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.10 2g3iA1 TRP 85 HE3 -0.11 0.02 -0.13 -0.04 7.59 7.33 2g3iA1 TRP 85 HZ2 -0.06 -0.01 -0.08 -0.04 7.44 7.25 2g3iA1 TRP 85 HZ3 -0.05 0.01 -0.10 -0.04 7.13 6.96 2g3iA1 TRP 85 HH2 -0.03 0.02 -0.08 -0.04 7.19 7.06 2g3iA1 HIS 86 H 0.42 0.25 0.14 -0.55 8.41 8.68 2g3iA1 HIS 86 HA -0.19 0.04 0.53 -0.75 4.63 4.26 2g3iA1 HIS 86 HB2 -0.12 -0.05 0.11 -0.04 3.26 3.16 2g3iA1 HIS 86 HB3 0.00 -0.01 0.12 -0.04 3.20 3.28 2g3iA1 HIS 86 HD2 -0.14 -0.00 -0.18 -0.04 6.97 6.60 2g3iA1 HIS 86 HE1 0.37 0.00 0.03 -0.04 7.75 8.11 2g3iA1 SER 87 H -1.86 0.02 -0.26 -0.55 8.46 5.81 2g3iA1 SER 87 HA -0.75 0.17 0.69 -0.75 4.49 3.85 2g3iA1 SER 87 HB2 -3.17 0.00 -0.04 -0.04 3.95 0.69 2g3iA1 SER 87 HB3 -1.20 0.00 0.03 -0.04 3.93 2.72 2g3iA1 ALA 88 H -0.54 0.15 0.11 -0.55 8.40 7.58 2g3iA1 ALA 88 HA -0.27 0.06 0.30 -0.75 4.34 3.68 2g3iA1 ALA 88 HB3 -0.25 0.02 -0.04 -0.04 1.41 1.11 2g3iA1 GLN 89 H -0.33 0.05 -0.34 -0.55 8.47 7.30 2g3iA1 GLN 89 HA -0.29 0.13 0.61 -0.75 4.36 4.06 2g3iA1 GLN 89 HB2 -0.29 -0.05 -0.03 -0.04 2.15 1.73 2g3iA1 GLN 89 HB3 -0.39 0.02 -0.08 -0.04 2.02 1.53 2g3iA1 GLN 89 HG2 -0.27 0.02 -0.07 -0.04 2.40 2.05 2g3iA1 GLN 89 HG3 -0.31 0.03 -0.35 -0.04 2.39 1.71 2g3iA1 GLN 89 HE21 -0.23 -0.16 -0.04 -0.04 6.97 6.50 2g3iA1 GLN 89 HE22 -0.18 0.32 0.04 -0.04 7.69 7.83 2g3iA1 PRO 90 HA -0.18 0.09 0.50 -0.51 4.44 4.35 2g3iA1 PRO 90 HB2 -0.34 -0.03 0.08 -0.04 2.28 1.95 2g3iA1 PRO 90 HB3 -0.07 0.11 0.15 -0.04 2.02 2.17 2g3iA1 PRO 90 HG2 -1.57 -0.13 0.00 -0.04 2.03 0.29 2g3iA1 PRO 90 HG3 -0.22 0.38 -0.06 -0.04 2.03 2.09 2g3iA1 PRO 90 HD2 -0.58 0.06 0.14 -0.04 3.68 3.27 2g3iA1 PRO 90 HD3 -0.29 0.13 -0.02 -0.04 3.65 3.43 2g3iA1 GLY 91 H -0.09 0.20 0.19 -0.55 8.43 8.18 2g3iA1 GLY 91 HA2 -0.12 0.08 0.39 -0.51 4.01 3.86 2g3iA1 GLY 91 HA3 -0.04 0.08 0.35 -0.51 4.01 3.90 2g3iA1 TRP 92 H 0.12 0.15 -0.13 -0.55 7.97 7.56 2g3iA1 TRP 92 HA -0.05 0.08 0.35 -0.75 4.62 4.25 2g3iA1 TRP 92 HB2 -0.05 0.03 0.05 -0.04 3.23 3.22 2g3iA1 TRP 92 HB3 -0.06 0.01 0.11 -0.04 3.23 3.25 2g3iA1 TRP 92 HD1 -0.07 0.16 0.04 -0.04 7.22 7.30 2g3iA1 TRP 92 HE1 -0.11 0.41 -0.37 -0.04 10.20 10.10 2g3iA1 TRP 92 HE3 -0.06 -0.00 -0.39 -0.04 7.59 7.10 2g3iA1 TRP 92 HZ2 -0.12 0.17 -0.06 -0.04 7.44 7.38 2g3iA1 TRP 92 HZ3 -0.04 -0.01 -0.07 -0.04 7.13 6.97 2g3iA1 TRP 92 HH2 -0.05 0.06 -0.03 -0.04 7.19 7.13 2g3iA1 MET 93 H -1.12 0.22 -0.42 -0.55 8.47 6.61 2g3iA1 MET 93 HA -0.44 0.09 0.59 -0.75 4.52 4.00 2g3iA1 MET 93 HB2 -2.09 0.00 -0.00 -0.04 2.15 0.01 2g3iA1 MET 93 HB3 -0.89 0.07 0.03 -0.04 2.03 1.19 2g3iA1 MET 93 HG2 -0.39 -0.00 -0.20 -0.04 2.63 2.00 2g3iA1 MET 93 HG3 -0.42 -0.02 -0.01 -0.04 2.56 2.07 2g3iA1 MET 93 HE3 -0.28 0.01 -0.08 -0.04 2.10 1.72 2g3iA1 GLN 94 H -0.35 0.46 -0.07 -0.55 8.47 7.96 2g3iA1 GLN 94 HA -0.20 -0.01 0.42 -0.75 4.36 3.82 2g3iA1 GLN 94 HB2 -0.15 0.09 0.09 -0.04 2.15 2.15 2g3iA1 GLN 94 HB3 -0.13 -0.04 -0.01 -0.04 2.02 1.80 2g3iA1 GLN 94 HG2 -0.19 -0.06 0.01 -0.04 2.40 2.11 2g3iA1 GLN 94 HG3 -0.26 0.09 -0.16 -0.04 2.39 2.02 2g3iA1 GLN 94 HE21 -0.14 -0.09 -0.02 -0.04 6.97 6.68 2g3iA1 GLN 94 HE22 -0.20 -0.06 0.00 -0.04 7.69 7.39 2g3iA1 SER 95 H -0.09 0.35 -0.30 -0.55 8.46 7.87 2g3iA1 SER 95 HA -0.04 0.01 0.46 -0.75 4.49 4.17 2g3iA1 SER 95 HB2 0.03 0.16 -0.02 -0.04 3.95 4.08 2g3iA1 SER 95 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 2g3iA1 LEU 96 H -0.07 0.39 -0.50 -0.55 8.37 7.64 2g3iA1 LEU 96 HA 0.00 0.05 0.44 -0.75 4.35 4.09 2g3iA1 LEU 96 HB2 -0.04 0.11 0.05 -0.04 1.64 1.72 2g3iA1 LEU 96 HB3 0.02 -0.17 -0.08 -0.04 1.64 1.37 2g3iA1 LEU 96 HG 0.12 0.31 0.15 -0.04 1.64 2.18 2g3iA1 LEU 96 HD13 0.25 -0.02 -0.11 -0.04 0.93 1.01 2g3iA1 LEU 96 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.83 2g3iA1 SER 97 H -0.01 0.18 0.22 -0.55 8.46 8.30 2g3iA1 SER 97 HA -0.06 0.17 0.66 -0.75 4.49 4.50 2g3iA1 SER 97 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 2g3iA1 SER 97 HB3 -0.04 0.17 -0.16 -0.04 3.93 3.86 2g3iA1 GLY 98 H -0.04 0.25 0.10 -0.55 8.43 8.19 2g3iA1 GLY 98 HA2 -0.01 0.20 0.38 -0.51 4.01 4.07 2g3iA1 GLY 98 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2g3iA1 SER 99 H 0.01 0.20 0.26 -0.55 8.46 8.37 2g3iA1 SER 99 HA 0.02 0.10 0.34 -0.75 4.49 4.20 2g3iA1 SER 99 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 2g3iA1 SER 99 HB3 0.02 0.06 0.16 -0.04 3.93 4.12 2g3iA1 THR 100 H 0.01 0.19 -0.05 -0.55 8.28 7.89 2g3iA1 THR 100 HA 0.04 0.09 0.53 -0.75 4.39 4.29 2g3iA1 THR 100 HB 0.02 0.08 0.15 -0.04 4.32 4.53 2g3iA1 THR 100 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 2g3iA1 LEU 101 H 0.01 0.33 -0.44 -0.55 8.37 7.72 2g3iA1 LEU 101 HA 0.02 0.07 0.40 -0.75 4.35 4.09 2g3iA1 LEU 101 HB2 -0.05 -0.03 -0.47 -0.04 1.64 1.05 2g3iA1 LEU 101 HB3 -0.05 0.12 -0.22 -0.04 1.64 1.45 2g3iA1 LEU 101 HG -0.11 -0.04 -0.35 -0.04 1.64 1.10 2g3iA1 LEU 101 HD13 -0.12 0.02 -0.05 -0.04 0.93 0.74 2g3iA1 LEU 101 HD23 -0.16 0.07 -0.29 -0.04 0.89 0.47 2g3iA1 ARG 102 H 0.01 0.57 -0.19 -0.55 8.46 8.30 2g3iA1 ARG 102 HA 0.05 0.00 0.36 -0.75 4.34 3.99 2g3iA1 ARG 102 HB2 0.04 0.03 0.05 -0.04 1.90 1.99 2g3iA1 ARG 102 HB3 0.04 0.09 0.14 -0.04 1.80 2.03 2g3iA1 ARG 102 HG2 0.07 0.01 -0.05 -0.04 1.67 1.66 2g3iA1 ARG 102 HG3 0.07 0.01 -0.25 -0.04 1.67 1.46 2g3iA1 ARG 102 HD2 0.12 0.01 -0.06 -0.04 3.22 3.25 2g3iA1 ARG 102 HD3 0.12 -0.05 0.04 -0.04 3.22 3.29 2g3iA1 GLN 103 H 0.05 0.56 -0.16 -0.55 8.47 8.37 2g3iA1 GLN 103 HA 0.06 0.03 0.52 -0.75 4.36 4.22 2g3iA1 GLN 103 HB2 0.04 0.10 0.16 -0.04 2.15 2.41 2g3iA1 GLN 103 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 2g3iA1 GLN 103 HG2 0.04 0.01 0.01 -0.04 2.40 2.41 2g3iA1 GLN 103 HG3 0.06 -0.03 -0.05 -0.04 2.39 2.32 2g3iA1 GLN 103 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 2g3iA1 GLN 103 HE22 0.05 -0.01 0.02 -0.04 7.69 7.70 2g3iA1 ALA 104 H 0.10 0.54 -0.14 -0.55 8.40 8.35 2g3iA1 ALA 104 HA 0.19 -0.00 0.52 -0.75 4.34 4.29 2g3iA1 ALA 104 HB3 0.28 0.02 0.08 -0.04 1.41 1.75 2g3iA1 MET 105 H 0.08 0.61 -0.17 -0.55 8.47 8.44 2g3iA1 MET 105 HA 0.11 0.02 0.49 -0.75 4.52 4.40 2g3iA1 MET 105 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 2g3iA1 MET 105 HB3 0.09 0.19 0.15 -0.04 2.03 2.43 2g3iA1 MET 105 HG2 0.14 0.03 -0.35 -0.04 2.63 2.42 2g3iA1 MET 105 HG3 0.15 -0.05 0.01 -0.04 2.56 2.63 2g3iA1 MET 105 HE3 0.19 0.02 -0.08 -0.04 2.10 2.20 2g3iA1 ILE 106 H 0.10 0.50 -0.10 -0.55 8.25 8.20 2g3iA1 ILE 106 HA 0.07 0.03 0.50 -0.75 4.18 4.03 2g3iA1 ILE 106 HB 0.07 0.09 0.20 -0.04 1.89 2.21 2g3iA1 ILE 106 HG12 0.06 -0.00 -0.01 -0.04 1.49 1.50 2g3iA1 ILE 106 HG13 0.09 0.04 0.04 -0.04 1.21 1.33 2g3iA1 ILE 106 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.80 2g3iA1 ILE 106 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.80 2g3iA1 ASP 107 H 0.12 0.69 -0.02 -0.55 8.40 8.65 2g3iA1 ASP 107 HA 0.10 0.02 0.40 -0.75 4.63 4.40 2g3iA1 ASP 107 HB2 0.16 0.03 0.15 -0.04 2.71 3.02 2g3iA1 ASP 107 HB3 0.16 -0.05 0.05 -0.04 2.70 2.83 2g3iA1 HIS 108 H 0.29 0.58 -0.24 -0.55 8.41 8.49 2g3iA1 HIS 108 HA 0.43 -0.02 0.52 -0.75 4.63 4.80 2g3iA1 HIS 108 HB2 0.22 0.02 0.16 -0.04 3.26 3.62 2g3iA1 HIS 108 HB3 0.13 0.14 0.20 -0.04 3.20 3.62 2g3iA1 HIS 108 HD2 0.07 0.27 0.02 -0.04 6.97 7.28 2g3iA1 HIS 108 HE1 0.21 -0.07 -0.09 -0.04 7.75 7.76 2g3iA1 ILE 109 H 0.12 0.54 -0.08 -0.55 8.25 8.29 2g3iA1 ILE 109 HA -0.17 -0.04 0.42 -0.75 4.18 3.63 2g3iA1 ILE 109 HB -0.01 0.14 0.16 -0.04 1.89 2.14 2g3iA1 ILE 109 HG12 -0.09 -0.09 0.01 -0.04 1.49 1.28 2g3iA1 ILE 109 HG13 0.07 0.11 0.09 -0.04 1.21 1.43 2g3iA1 ILE 109 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.51 2g3iA1 ILE 109 HD13 0.01 0.00 -0.02 -0.04 0.88 0.84 2g3iA1 ASN 110 H -0.01 0.55 -0.19 -0.55 8.53 8.32 2g3iA1 ASN 110 HA -0.10 0.04 0.36 -0.75 4.76 4.32 2g3iA1 ASN 110 HB2 0.00 0.04 0.13 -0.04 2.88 3.01 2g3iA1 ASN 110 HB3 -0.04 -0.02 -0.01 -0.04 2.79 2.68 2g3iA1 ASN 110 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 2g3iA1 ASN 110 HD22 0.02 -0.05 -0.07 -0.04 7.74 7.60 2g3iA1 GLY 111 H -0.10 0.54 -0.12 -0.55 8.43 8.21 2g3iA1 GLY 111 HA2 -0.41 0.02 0.40 -0.51 4.01 3.50 2g3iA1 GLY 111 HA3 -1.06 0.03 0.31 -0.51 4.01 2.78 2g3iA1 VAL 112 H -0.30 0.61 -0.10 -0.55 8.24 7.89 2g3iA1 VAL 112 HA 0.17 0.02 0.41 -0.75 4.13 3.97 2g3iA1 VAL 112 HB -0.30 0.06 0.07 -0.04 2.12 1.91 2g3iA1 VAL 112 HG13 0.35 -0.01 -0.14 -0.04 0.97 1.13 2g3iA1 VAL 112 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 2g3iA1 MET 113 H -0.30 0.60 -0.01 -0.55 8.47 8.22 2g3iA1 MET 113 HA -0.03 -0.05 0.30 -0.75 4.52 3.99 2g3iA1 MET 113 HB2 -0.21 0.13 0.04 -0.04 2.15 2.07 2g3iA1 MET 113 HB3 -0.15 0.01 -0.18 -0.04 2.03 1.67 2g3iA1 MET 113 HG2 -1.24 -0.11 -0.06 -0.04 2.63 1.19 2g3iA1 MET 113 HG3 -0.64 0.08 0.08 -0.04 2.56 2.03 2g3iA1 MET 113 HE3 -0.07 0.03 -0.06 -0.04 2.10 1.95 2g3iA1 GLY 114 H -0.14 0.53 -0.23 -0.55 8.43 8.04 2g3iA1 GLY 114 HA2 -0.08 0.06 0.48 -0.51 4.01 3.96 2g3iA1 GLY 114 HA3 -0.12 0.09 0.32 -0.51 4.01 3.79 2g3iA1 HIS 115 H -0.20 0.40 -0.28 -0.55 8.41 7.78 2g3iA1 HIS 115 HA -0.42 0.01 0.35 -0.75 4.63 3.81 2g3iA1 HIS 115 HB2 -1.05 0.00 0.13 -0.04 3.26 2.30 2g3iA1 HIS 115 HB3 -1.18 0.10 0.16 -0.04 3.20 2.24 2g3iA1 HIS 115 HD2 -2.63 0.00 -0.20 -0.04 6.97 4.10 2g3iA1 HIS 115 HE1 -0.22 -0.05 -0.01 -0.04 7.75 7.43 2g3iA1 TYR 116 H -0.01 0.38 -0.25 -0.55 8.29 7.87 2g3iA1 TYR 116 HA -0.29 0.13 0.68 -0.75 4.56 4.32 2g3iA1 TYR 116 HB2 0.27 0.09 -0.01 -0.04 3.06 3.36 2g3iA1 TYR 116 HB3 0.00 -0.12 0.05 -0.04 2.98 2.86 2g3iA1 TYR 116 HD2 -0.10 0.12 -0.07 -0.04 7.15 7.05 2g3iA1 TYR 116 HE2 0.15 -0.03 -0.10 -0.04 6.85 6.83 2g3iA1 LYS 117 H -0.07 0.35 -0.44 -0.55 8.42 7.71 2g3iA1 LYS 117 HA 0.07 -0.07 0.37 -0.75 4.32 3.94 2g3iA1 LYS 117 HB2 -0.04 0.17 0.25 -0.04 1.87 2.20 2g3iA1 LYS 117 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.78 2g3iA1 LYS 117 HG2 0.00 -0.09 -0.05 -0.04 1.46 1.28 2g3iA1 LYS 117 HG3 0.01 0.03 0.18 -0.04 1.46 1.65 2g3iA1 LYS 117 HD2 -0.03 0.07 0.12 -0.04 1.69 1.81 2g3iA1 LYS 117 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 2g3iA1 LYS 117 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.86 2g3iA1 LYS 117 HE3 -0.00 0.10 0.03 -0.04 2.99 3.08 2g3iA1 GLY 118 H 0.07 0.09 0.18 -0.55 8.43 8.22 2g3iA1 GLY 118 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 2g3iA1 GLY 118 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 2g3iA1 LYS 119 H 0.05 0.66 -0.24 -0.55 8.42 8.34 2g3iA1 LYS 119 HA 0.09 0.14 0.55 -0.75 4.32 4.34 2g3iA1 LYS 119 HB2 -0.09 0.08 0.02 -0.04 1.87 1.83 2g3iA1 LYS 119 HB3 -0.09 -0.10 0.05 -0.04 1.79 1.60 2g3iA1 LYS 119 HG2 0.03 -0.04 -0.13 -0.04 1.46 1.29 2g3iA1 LYS 119 HG3 -0.05 0.24 -0.28 -0.04 1.46 1.33 2g3iA1 LYS 119 HD2 -0.31 -0.02 -0.01 -0.04 1.69 1.31 2g3iA1 LYS 119 HD3 -0.39 -0.10 -0.04 -0.04 1.68 1.11 2g3iA1 LYS 119 HE2 -0.25 0.14 0.01 -0.04 2.99 2.85 2g3iA1 LYS 119 HE3 -0.15 -0.10 -0.02 -0.04 2.99 2.68 2g3iA1 ILE 120 H 0.05 0.12 -0.11 -0.55 8.25 7.76 2g3iA1 ILE 120 HA -0.11 0.13 0.81 -0.75 4.18 4.25 2g3iA1 ILE 120 HB -0.01 0.01 -0.03 -0.04 1.89 1.82 2g3iA1 ILE 120 HG12 -0.03 0.05 -0.22 -0.04 1.49 1.24 2g3iA1 ILE 120 HG13 -0.05 -0.03 -0.14 -0.04 1.21 0.96 2g3iA1 ILE 120 HG23 -1.05 -0.04 -0.27 -0.04 0.93 -0.47 2g3iA1 ILE 120 HD13 -0.48 0.01 -0.23 -0.04 0.88 0.13 2g3iA1 ALA 121 H -0.12 0.37 0.31 -0.55 8.40 8.42 2g3iA1 ALA 121 HA -0.01 0.14 0.42 -0.75 4.34 4.13 2g3iA1 ALA 121 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.35 2g3iA1 GLN 122 H -0.18 0.23 0.14 -0.55 8.47 8.11 2g3iA1 GLN 122 HA 0.04 0.36 0.87 -0.75 4.36 4.87 2g3iA1 GLN 122 HB2 -0.07 -0.12 -0.03 -0.04 2.15 1.89 2g3iA1 GLN 122 HB3 0.02 -0.04 -0.24 -0.04 2.02 1.73 2g3iA1 GLN 122 HG2 0.07 0.03 -0.15 -0.04 2.40 2.31 2g3iA1 GLN 122 HG3 0.03 0.09 -0.39 -0.04 2.39 2.07 2g3iA1 GLN 122 HE21 0.31 -0.03 -0.23 -0.04 6.97 6.98 2g3iA1 GLN 122 HE22 0.04 0.07 -0.21 -0.04 7.69 7.55 2g3iA1 TRP 123 H 0.23 0.83 0.27 -0.55 7.97 8.75 2g3iA1 TRP 123 HA 0.01 0.12 0.99 -0.75 4.62 4.99 2g3iA1 TRP 123 HB2 0.01 0.11 0.03 -0.04 3.23 3.35 2g3iA1 TRP 123 HB3 -0.01 -0.07 -0.26 -0.04 3.23 2.85 2g3iA1 TRP 123 HD1 0.01 0.11 -0.18 -0.04 7.22 7.12 2g3iA1 TRP 123 HE1 0.02 0.07 -0.14 -0.04 10.20 10.11 2g3iA1 TRP 123 HE3 0.01 0.07 -0.29 -0.04 7.59 7.33 2g3iA1 TRP 123 HZ2 0.05 0.08 -0.20 -0.04 7.44 7.34 2g3iA1 TRP 123 HZ3 0.05 -0.00 -0.42 -0.04 7.13 6.71 2g3iA1 TRP 123 HH2 0.05 0.03 -0.16 -0.04 7.19 7.06 2g3iA1 ASP 124 H 0.20 0.79 0.17 -0.55 8.40 9.01 2g3iA1 ASP 124 HA 0.10 0.12 0.69 -0.75 4.63 4.79 2g3iA1 ASP 124 HB2 0.14 -0.07 0.23 -0.04 2.71 2.97 2g3iA1 ASP 124 HB3 -0.01 -0.05 -0.07 -0.04 2.70 2.53 2g3iA1 VAL 125 H 0.06 0.55 0.18 -0.55 8.24 8.47 2g3iA1 VAL 125 HA -0.06 0.02 0.31 -0.75 4.13 3.64 2g3iA1 VAL 125 HB -0.95 0.01 0.05 -0.04 2.12 1.19 2g3iA1 VAL 125 HG13 -0.44 0.00 -0.25 -0.04 0.97 0.24 2g3iA1 VAL 125 HG23 -0.10 0.05 0.01 -0.04 0.95 0.86 2g3iA1 VAL 126 H -0.04 0.30 0.18 -0.55 8.24 8.14 2g3iA1 VAL 126 HA 0.13 0.36 0.99 -0.75 4.13 4.86 2g3iA1 VAL 126 HB 0.43 -0.04 0.08 -0.04 2.12 2.55 2g3iA1 VAL 126 HG13 0.24 -0.02 -0.13 -0.04 0.97 1.02 2g3iA1 VAL 126 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 2g3iA1 ASN 127 H 0.16 0.59 0.28 -0.55 8.53 9.02 2g3iA1 ASN 127 HA -0.30 0.23 1.00 -0.75 4.76 4.93 2g3iA1 ASN 127 HB2 -0.42 0.02 -0.16 -0.04 2.88 2.28 2g3iA1 ASN 127 HB3 -0.86 -0.06 0.04 -0.04 2.79 1.88 2g3iA1 ASN 127 HD21 -0.97 -0.01 -0.12 -0.04 7.03 5.89 2g3iA1 ASN 127 HD22 -3.20 -0.03 -0.13 -0.04 7.74 4.34 2g3iA1 GLU 128 H -0.19 0.71 0.37 -0.55 8.60 8.95 2g3iA1 GLU 128 HA 0.14 -0.03 0.46 -0.75 4.29 4.11 2g3iA1 GLU 128 HB2 0.66 0.06 -0.29 -0.04 2.09 2.47 2g3iA1 GLU 128 HB3 0.54 0.03 0.15 -0.04 1.99 2.67 2g3iA1 GLU 128 HG2 0.27 -0.11 0.06 -0.04 2.34 2.52 2g3iA1 GLU 128 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 2g3iA1 ALA 129 H 0.53 0.13 -0.05 -0.55 8.40 8.46 2g3iA1 ALA 129 HA 0.41 0.12 0.60 -0.75 4.34 4.71 2g3iA1 ALA 129 HB3 0.44 0.02 0.01 -0.04 1.41 1.84 2g3iA1 PHE 130 H 0.43 0.03 -0.21 -0.55 8.34 8.03 2g3iA1 PHE 130 HA 0.07 0.13 0.94 -0.75 4.62 5.00 2g3iA1 PHE 130 HB2 0.07 -0.07 0.00 -0.04 3.15 3.11 2g3iA1 PHE 130 HB3 0.03 0.10 -0.05 -0.04 3.06 3.10 2g3iA1 PHE 130 HD2 0.06 -0.09 -0.30 -0.04 7.28 6.91 2g3iA1 PHE 130 HE2 -0.19 0.10 -0.11 -0.04 7.38 7.14 2g3iA1 PHE 130 HZ -0.18 0.07 -0.11 -0.04 7.32 7.07 2g3iA1 SER 131 H 0.07 0.68 0.20 -0.55 8.46 8.86 2g3iA1 SER 131 HA 0.02 0.09 0.45 -0.75 4.49 4.30 2g3iA1 SER 131 HB2 -0.01 0.14 -0.20 -0.04 3.95 3.84 2g3iA1 SER 131 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.85 2g3iA1 ASP 132 H 0.05 0.19 0.14 -0.55 8.40 8.24 2g3iA1 ASP 132 HA 0.07 0.19 0.88 -0.75 4.63 5.01 2g3iA1 ASP 132 HB2 0.10 0.02 0.12 -0.04 2.71 2.91 2g3iA1 ASP 132 HB3 0.11 0.04 0.21 -0.04 2.70 3.02 2g3iA1 ASP 133 H 0.02 0.05 -0.27 -0.55 8.40 7.66 2g3iA1 ASP 133 HA -0.01 0.24 0.43 -0.75 4.63 4.54 2g3iA1 ASP 133 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 2g3iA1 ASP 133 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 2g3iA1 GLY 134 H -0.02 0.06 -0.44 -0.55 8.43 7.48 2g3iA1 GLY 134 HA2 -0.09 -0.03 0.28 -0.51 4.01 3.66 2g3iA1 GLY 134 HA3 -0.08 0.25 0.53 -0.51 4.01 4.20 2g3iA1 SER 135 H -0.00 -0.00 -0.38 -0.55 8.46 7.53 2g3iA1 SER 135 HA -0.01 0.22 0.42 -0.75 4.49 4.36 2g3iA1 SER 135 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 2g3iA1 SER 135 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 2g3iA1 GLY 136 H 0.05 -0.08 -0.42 -0.55 8.43 7.43 2g3iA1 GLY 136 HA2 0.12 -0.04 -0.00 -0.51 4.01 3.58 2g3iA1 GLY 136 HA3 0.06 0.20 0.39 -0.51 4.01 4.15 2g3iA1 GLY 137 H 0.07 -0.12 -0.40 -0.55 8.43 7.44 2g3iA1 GLY 137 HA2 0.06 0.24 0.70 -0.51 4.01 4.51 2g3iA1 GLY 137 HA3 -0.00 0.06 0.22 -0.51 4.01 3.78 2g3iA1 ARG 138 H -0.20 0.16 0.13 -0.55 8.46 8.00 2g3iA1 ARG 138 HA -0.65 0.11 0.57 -0.75 4.34 3.61 2g3iA1 ARG 138 HB2 -0.10 -0.03 0.08 -0.04 1.90 1.82 2g3iA1 ARG 138 HB3 -0.08 0.12 0.11 -0.04 1.80 1.91 2g3iA1 ARG 138 HG2 -0.36 -0.05 0.09 -0.04 1.67 1.30 2g3iA1 ARG 138 HG3 -0.10 0.01 0.08 -0.04 1.67 1.62 2g3iA1 ARG 138 HD2 -0.11 -0.01 0.05 -0.04 3.22 3.11 2g3iA1 ARG 138 HD3 -0.91 -0.01 -0.05 -0.04 3.22 2.21 2g3iA1 ARG 139 H -0.09 0.56 0.23 -0.55 8.46 8.61 2g3iA1 ARG 139 HA -0.06 -0.02 0.54 -0.75 4.34 4.04 2g3iA1 ARG 139 HB2 -0.04 0.01 0.03 -0.04 1.90 1.86 2g3iA1 ARG 139 HB3 -0.14 -0.02 -0.16 -0.04 1.80 1.45 2g3iA1 ARG 139 HG2 -0.11 -0.08 -0.10 -0.04 1.67 1.34 2g3iA1 ARG 139 HG3 -0.03 -0.01 -0.58 -0.04 1.67 1.01 2g3iA1 ARG 139 HD2 -0.23 0.02 0.03 -0.04 3.22 2.99 2g3iA1 ARG 139 HD3 -0.79 -0.07 -0.05 -0.04 3.22 2.27 2g3iA1 ASP 140 H -0.06 0.13 0.08 -0.55 8.40 8.01 2g3iA1 ASP 140 HA -0.04 0.15 0.67 -0.75 4.63 4.66 2g3iA1 ASP 140 HB2 -0.03 0.04 0.10 -0.04 2.71 2.78 2g3iA1 ASP 140 HB3 -0.04 -0.03 0.21 -0.04 2.70 2.80 2g3iA1 SER 141 H -0.07 0.28 -0.19 -0.55 8.46 7.93 2g3iA1 SER 141 HA -0.09 0.26 0.79 -0.75 4.49 4.69 2g3iA1 SER 141 HB2 -0.12 0.00 0.14 -0.04 3.95 3.93 2g3iA1 SER 141 HB3 -0.09 0.06 -0.01 -0.04 3.93 3.86 2g3iA1 ASN 142 H -0.13 0.24 0.16 -0.55 8.53 8.24 2g3iA1 ASN 142 HA -0.13 0.11 0.54 -0.75 4.76 4.52 2g3iA1 ASN 142 HB2 -0.13 0.15 0.12 -0.04 2.88 2.97 2g3iA1 ASN 142 HB3 -0.12 0.08 0.18 -0.04 2.79 2.88 2g3iA1 ASN 142 HD21 -0.21 -0.06 -0.07 -0.04 7.03 6.66 2g3iA1 ASN 142 HD22 -0.16 0.33 0.09 -0.04 7.74 7.96 2g3iA1 LEU 143 H -0.36 0.06 -0.19 -0.55 8.37 7.33 2g3iA1 LEU 143 HA -0.51 0.13 0.35 -0.75 4.35 3.57 2g3iA1 LEU 143 HB2 -1.11 -0.10 -0.01 -0.04 1.64 0.37 2g3iA1 LEU 143 HB3 -2.36 0.06 -0.13 -0.04 1.64 -0.83 2g3iA1 LEU 143 HG -0.40 -0.02 -0.06 -0.04 1.64 1.12 2g3iA1 LEU 143 HD13 -0.35 0.01 -0.25 -0.04 0.93 0.30 2g3iA1 LEU 143 HD23 -0.30 0.03 -0.10 -0.04 0.89 0.48 2g3iA1 GLN 144 H -0.45 -0.00 -0.17 -0.55 8.47 7.29 2g3iA1 GLN 144 HA 0.04 0.08 0.40 -0.75 4.36 4.14 2g3iA1 GLN 144 HB2 0.15 -0.01 0.15 -0.04 2.15 2.40 2g3iA1 GLN 144 HB3 -0.04 -0.05 0.19 -0.04 2.02 2.08 2g3iA1 GLN 144 HG2 0.04 0.16 -0.01 -0.04 2.40 2.55 2g3iA1 GLN 144 HG3 0.05 -0.02 -0.17 -0.04 2.39 2.22 2g3iA1 GLN 144 HE21 0.09 -0.02 0.06 -0.04 6.97 7.05 2g3iA1 GLN 144 HE22 0.06 0.03 -0.01 -0.04 7.69 7.73 2g3iA1 ARG 145 H -0.15 0.53 -0.28 -0.55 8.46 8.02 2g3iA1 ARG 145 HA -0.03 0.03 0.39 -0.75 4.34 3.97 2g3iA1 ARG 145 HB2 -0.09 0.11 0.15 -0.04 1.90 2.02 2g3iA1 ARG 145 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.74 2g3iA1 ARG 145 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 2g3iA1 ARG 145 HG3 -0.05 -0.02 -0.08 -0.04 1.67 1.48 2g3iA1 ARG 145 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2g3iA1 ARG 145 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2g3iA1 THR 146 H -0.14 0.42 -0.50 -0.55 8.28 7.51 2g3iA1 THR 146 HA -0.02 -0.05 0.71 -0.75 4.39 4.28 2g3iA1 THR 146 HB 0.02 -0.09 0.06 -0.04 4.32 4.26 2g3iA1 THR 146 HG23 -0.10 -0.01 0.03 -0.04 1.22 1.11 2g3iA1 GLY 147 H 0.06 0.52 -0.35 -0.55 8.43 8.10 2g3iA1 GLY 147 HA2 0.08 -0.00 0.35 -0.51 4.01 3.93 2g3iA1 GLY 147 HA3 0.10 0.14 0.74 -0.51 4.01 4.48 2g3iA1 ASN 148 H 0.11 0.19 0.16 -0.55 8.53 8.44 2g3iA1 ASN 148 HA 0.22 0.06 0.42 -0.75 4.76 4.71 2g3iA1 ASN 148 HB2 0.07 0.03 0.18 -0.04 2.88 3.12 2g3iA1 ASN 148 HB3 0.07 0.04 0.08 -0.04 2.79 2.94 2g3iA1 ASN 148 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 2g3iA1 ASN 148 HD22 0.05 0.03 -0.08 -0.04 7.74 7.71 2g3iA1 ASP 149 H 0.12 0.12 -0.30 -0.55 8.40 7.78 2g3iA1 ASP 149 HA 0.06 0.09 0.44 -0.75 4.63 4.47 2g3iA1 ASP 149 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 2g3iA1 ASP 149 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 2g3iA1 TRP 150 H 0.37 0.51 -0.52 -0.55 7.97 7.79 2g3iA1 TRP 150 HA 0.05 0.05 0.24 -0.75 4.62 4.20 2g3iA1 TRP 150 HB2 0.05 -0.05 -0.02 -0.04 3.23 3.17 2g3iA1 TRP 150 HB3 0.04 0.21 0.03 -0.04 3.23 3.47 2g3iA1 TRP 150 HD1 0.03 0.28 0.01 -0.04 7.22 7.50 2g3iA1 TRP 150 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.12 2g3iA1 TRP 150 HE3 0.08 0.04 -0.26 -0.04 7.59 7.41 2g3iA1 TRP 150 HZ2 0.10 -0.01 -0.03 -0.04 7.44 7.46 2g3iA1 TRP 150 HZ3 0.11 0.04 -0.18 -0.04 7.13 7.06 2g3iA1 TRP 150 HH2 0.20 0.01 -0.14 -0.04 7.19 7.22 2g3iA1 ILE 151 H -0.63 0.25 -0.20 -0.55 8.25 7.12 2g3iA1 ILE 151 HA -0.47 0.05 0.32 -0.75 4.18 3.33 2g3iA1 ILE 151 HB -0.12 0.04 0.06 -0.04 1.89 1.83 2g3iA1 ILE 151 HG12 -2.03 -0.03 -0.06 -0.04 1.49 -0.67 2g3iA1 ILE 151 HG13 -1.76 0.03 0.02 -0.04 1.21 -0.53 2g3iA1 ILE 151 HG23 0.24 0.01 -0.15 -0.04 0.93 0.98 2g3iA1 ILE 151 HD13 -0.25 0.00 -0.04 -0.04 0.88 0.55 2g3iA1 GLU 152 H -0.05 0.12 -0.13 -0.55 8.60 7.99 2g3iA1 GLU 152 HA -0.37 0.06 0.44 -0.75 4.29 3.66 2g3iA1 GLU 152 HB2 -0.39 0.00 0.08 -0.04 2.09 1.74 2g3iA1 GLU 152 HB3 -0.08 0.04 0.12 -0.04 1.99 2.03 2g3iA1 GLU 152 HG2 -0.09 0.02 -0.24 -0.04 2.34 1.99 2g3iA1 GLU 152 HG3 -0.25 0.03 -0.01 -0.04 2.34 2.06 2g3iA1 VAL 153 H 0.03 0.49 -0.32 -0.55 8.24 7.89 2g3iA1 VAL 153 HA 0.02 0.04 0.38 -0.75 4.13 3.82 2g3iA1 VAL 153 HB 0.13 0.08 0.08 -0.04 2.12 2.37 2g3iA1 VAL 153 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 2g3iA1 VAL 153 HG23 0.05 0.02 -0.05 -0.04 0.95 0.94 2g3iA1 ALA 154 H 0.08 0.52 -0.09 -0.55 8.40 8.36 2g3iA1 ALA 154 HA 0.03 0.01 0.43 -0.75 4.34 4.06 2g3iA1 ALA 154 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2g3iA1 PHE 155 H 0.13 0.49 -0.22 -0.55 8.34 8.19 2g3iA1 PHE 155 HA 0.00 -0.01 0.43 -0.75 4.62 4.29 2g3iA1 PHE 155 HB2 -0.15 0.05 0.07 -0.04 3.15 3.08 2g3iA1 PHE 155 HB3 -0.07 0.14 -0.15 -0.04 3.06 2.94 2g3iA1 PHE 155 HD2 0.02 0.23 -0.06 -0.04 7.28 7.43 2g3iA1 PHE 155 HE2 0.16 -0.08 -0.31 -0.04 7.38 7.12 2g3iA1 PHE 155 HZ 0.21 -0.04 -0.41 -0.04 7.32 7.04 2g3iA1 ARG 156 H 0.05 0.52 -0.04 -0.55 8.46 8.44 2g3iA1 ARG 156 HA 0.03 0.09 0.50 -0.75 4.34 4.21 2g3iA1 ARG 156 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 2g3iA1 ARG 156 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 2g3iA1 ARG 156 HG2 -0.02 0.03 0.08 -0.04 1.67 1.72 2g3iA1 ARG 156 HG3 -0.04 0.08 0.06 -0.04 1.67 1.73 2g3iA1 ARG 156 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.09 2g3iA1 ARG 156 HD3 -0.01 0.03 0.02 -0.04 3.22 3.21 2g3iA1 THR 157 H 0.01 0.64 -0.06 -0.55 8.28 8.33 2g3iA1 THR 157 HA -0.00 -0.01 0.50 -0.75 4.39 4.13 2g3iA1 THR 157 HB -0.01 0.16 0.17 -0.04 4.32 4.60 2g3iA1 THR 157 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.09 2g3iA1 ALA 158 H -0.05 0.52 -0.21 -0.55 8.40 8.12 2g3iA1 ALA 158 HA -0.11 -0.03 0.30 -0.75 4.34 3.75 2g3iA1 ALA 158 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 2g3iA1 ARG 159 H 0.03 0.48 -0.19 -0.55 8.46 8.22 2g3iA1 ARG 159 HA 0.05 0.10 0.33 -0.75 4.34 4.07 2g3iA1 ARG 159 HB2 0.07 0.04 0.15 -0.04 1.90 2.11 2g3iA1 ARG 159 HB3 0.03 0.09 0.19 -0.04 1.80 2.07 2g3iA1 ARG 159 HG2 0.03 -0.04 0.00 -0.04 1.67 1.62 2g3iA1 ARG 159 HG3 0.03 -0.02 -0.27 -0.04 1.67 1.37 2g3iA1 ARG 159 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 2g3iA1 ARG 159 HD3 0.05 0.07 0.10 -0.04 3.22 3.40 2g3iA1 ALA 160 H 0.00 0.35 -0.27 -0.55 8.40 7.94 2g3iA1 ALA 160 HA 0.01 0.04 0.43 -0.75 4.34 4.06 2g3iA1 ALA 160 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 2g3iA1 ALA 161 H -0.03 0.39 -0.19 -0.55 8.40 8.02 2g3iA1 ALA 161 HA -0.03 0.00 0.43 -0.75 4.34 3.98 2g3iA1 ALA 161 HB3 -0.09 -0.03 -0.00 -0.04 1.41 1.25 2g3iA1 ASP 162 H -0.00 0.57 -0.28 -0.55 8.40 8.14 2g3iA1 ASP 162 HA 0.02 0.12 0.47 -0.75 4.63 4.48 2g3iA1 ASP 162 HB2 0.05 0.13 -0.15 -0.04 2.71 2.69 2g3iA1 ASP 162 HB3 0.10 -0.01 0.09 -0.04 2.70 2.84 2g3iA1 PRO 163 HA 0.04 0.19 0.51 -0.51 4.44 4.68 2g3iA1 PRO 163 HB2 0.03 -0.05 0.01 -0.04 2.28 2.23 2g3iA1 PRO 163 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 2g3iA1 PRO 163 HG2 0.01 -0.05 0.06 -0.04 2.03 2.02 2g3iA1 PRO 163 HG3 0.02 0.15 0.11 -0.04 2.03 2.27 2g3iA1 PRO 163 HD2 0.02 -0.00 0.11 -0.04 3.68 3.76 2g3iA1 PRO 163 HD3 0.01 0.27 -0.18 -0.04 3.65 3.71 2g3iA1 ALA 164 H 0.05 -0.01 -0.37 -0.55 8.40 7.53 2g3iA1 ALA 164 HA 0.05 0.13 0.46 -0.75 4.34 4.22 2g3iA1 ALA 164 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 2g3iA1 ALA 165 H 0.11 0.28 -0.25 -0.55 8.40 7.99 2g3iA1 ALA 165 HA 0.10 0.23 0.64 -0.75 4.34 4.56 2g3iA1 ALA 165 HB3 0.27 -0.03 -0.08 -0.04 1.41 1.52 2g3iA1 LYS 166 H 0.08 0.56 0.31 -0.55 8.42 8.82 2g3iA1 LYS 166 HA 0.11 0.13 0.74 -0.75 4.32 4.55 2g3iA1 LYS 166 HB2 0.08 -0.06 0.17 -0.04 1.87 2.02 2g3iA1 LYS 166 HB3 0.10 -0.09 -0.09 -0.04 1.79 1.68 2g3iA1 LYS 166 HG2 0.07 0.04 0.04 -0.04 1.46 1.57 2g3iA1 LYS 166 HG3 0.07 0.15 0.12 -0.04 1.46 1.75 2g3iA1 LYS 166 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.66 2g3iA1 LYS 166 HD3 0.08 -0.08 -0.08 -0.04 1.68 1.56 2g3iA1 LYS 166 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 2g3iA1 LYS 166 HE3 0.06 0.03 0.00 -0.04 2.99 3.04 2g3iA1 LEU 167 H 0.17 0.20 0.16 -0.55 8.37 8.36 2g3iA1 LEU 167 HA 0.25 0.10 0.81 -0.75 4.35 4.76 2g3iA1 LEU 167 HB2 0.36 -0.00 0.28 -0.04 1.64 2.23 2g3iA1 LEU 167 HB3 0.35 -0.07 0.08 -0.04 1.64 1.96 2g3iA1 LEU 167 HG 0.16 0.16 -0.02 -0.04 1.64 1.90 2g3iA1 LEU 167 HD13 0.17 0.04 0.02 -0.04 0.93 1.12 2g3iA1 LEU 167 HD23 0.14 0.00 -0.27 -0.04 0.89 0.72 2g3iA1 CYS 168 H 0.25 0.79 0.43 -0.55 8.50 9.42 2g3iA1 CYS 168 HA 0.22 0.34 0.88 -0.75 4.58 5.27 2g3iA1 CYS 168 HB2 0.12 0.00 -0.28 -0.04 2.97 2.77 2g3iA1 CYS 168 HB3 0.12 0.00 -0.09 -0.04 2.97 2.95 2g3iA1 TYR 169 H 0.26 0.60 0.36 -0.55 8.29 8.96 2g3iA1 TYR 169 HA 0.27 0.14 0.93 -0.75 4.56 5.15 2g3iA1 TYR 169 HB2 0.16 0.04 0.11 -0.04 3.06 3.33 2g3iA1 TYR 169 HB3 -0.01 0.05 0.21 -0.04 2.98 3.18 2g3iA1 TYR 169 HD2 0.05 0.01 -0.11 -0.04 7.15 7.07 2g3iA1 TYR 169 HE2 0.02 -0.06 -0.17 -0.04 6.85 6.60 2g3iA1 ASN 170 H -0.62 0.60 0.30 -0.55 8.53 8.27 2g3iA1 ASN 170 HA -0.33 0.28 0.96 -0.75 4.76 4.92 2g3iA1 ASN 170 HB2 -0.15 0.03 -0.13 -0.04 2.88 2.59 2g3iA1 ASN 170 HB3 -0.25 -0.04 0.10 -0.04 2.79 2.55 2g3iA1 ASN 170 HD21 -0.30 -0.01 -0.19 -0.04 7.03 6.49 2g3iA1 ASN 170 HD22 -0.18 -0.03 -0.14 -0.04 7.74 7.35 2g3iA1 ASP 171 H -0.29 0.64 0.35 -0.55 8.40 8.54 2g3iA1 ASP 171 HA -0.13 0.00 0.49 -0.75 4.63 4.24 2g3iA1 ASP 171 HB2 -0.11 0.05 -0.29 -0.04 2.71 2.31 2g3iA1 ASP 171 HB3 -0.07 0.05 -0.08 -0.04 2.70 2.56 2g3iA1 TYR 172 H -0.25 0.23 0.18 -0.55 8.29 7.90 2g3iA1 TYR 172 HA -0.08 0.00 0.93 -0.75 4.56 4.66 2g3iA1 TYR 172 HB2 -0.00 -0.02 0.14 -0.04 3.06 3.14 2g3iA1 TYR 172 HB3 -0.03 0.04 0.03 -0.04 2.98 2.97 2g3iA1 TYR 172 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.03 2g3iA1 TYR 172 HE2 0.14 0.03 -0.03 -0.04 6.85 6.95 2g3iA1 ASN 173 H 0.10 0.14 0.16 -0.55 8.53 8.37 2g3iA1 ASN 173 HA -0.04 0.03 0.35 -0.75 4.76 4.35 2g3iA1 ASN 173 HB2 0.09 0.19 -0.02 -0.04 2.88 3.11 2g3iA1 ASN 173 HB3 0.50 -0.01 0.26 -0.04 2.79 3.50 2g3iA1 ASN 173 HD21 0.43 0.04 -0.02 -0.04 7.03 7.44 2g3iA1 ASN 173 HD22 0.43 0.01 0.01 -0.04 7.74 8.16 2g3iA1 ILE 174 H 0.02 0.01 -0.33 -0.55 8.25 7.41 2g3iA1 ILE 174 HA 0.13 0.16 0.67 -0.75 4.18 4.39 2g3iA1 ILE 174 HB 0.13 0.11 0.04 -0.04 1.89 2.13 2g3iA1 ILE 174 HG12 -0.04 -0.13 -0.44 -0.04 1.49 0.83 2g3iA1 ILE 174 HG13 0.20 -0.02 -0.24 -0.04 1.21 1.10 2g3iA1 ILE 174 HG23 -0.00 0.05 -0.39 -0.04 0.93 0.54 2g3iA1 ILE 174 HD13 -0.38 0.07 -0.10 -0.04 0.88 0.43 2g3iA1 GLU 175 H -0.08 -0.02 -0.15 -0.55 8.60 7.81 2g3iA1 GLU 175 HA 0.19 0.29 0.61 -0.75 4.29 4.62 2g3iA1 GLU 175 HB2 -0.18 -0.00 0.00 -0.04 2.09 1.87 2g3iA1 GLU 175 HB3 -0.58 0.06 0.00 -0.04 1.99 1.44 2g3iA1 GLU 175 HG2 -0.57 0.08 -0.04 -0.04 2.34 1.76 2g3iA1 GLU 175 HG3 0.04 0.14 -0.11 -0.04 2.34 2.36 2g3iA1 ASN 176 H -0.32 0.02 -0.11 -0.55 8.53 7.57 2g3iA1 ASN 176 HA -0.10 0.06 0.59 -0.75 4.76 4.55 2g3iA1 ASN 176 HB2 -0.77 0.10 0.03 -0.04 2.88 2.19 2g3iA1 ASN 176 HB3 -1.20 -0.02 0.09 -0.04 2.79 1.61 2g3iA1 ASN 176 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 2g3iA1 ASN 176 HD22 -0.33 0.11 -0.04 -0.04 7.74 7.45 2g3iA1 TRP 177 H 0.24 0.14 0.02 -0.55 7.97 7.83 2g3iA1 TRP 177 HA 0.04 0.14 0.13 -0.75 4.62 4.18 2g3iA1 TRP 177 HB2 -0.01 0.06 0.04 -0.04 3.23 3.29 2g3iA1 TRP 177 HB3 -0.02 -0.07 0.04 -0.04 3.23 3.14 2g3iA1 TRP 177 HD1 -0.04 -0.04 -0.10 -0.04 7.22 7.00 2g3iA1 TRP 177 HE1 -0.10 0.03 -0.07 -0.04 10.20 10.03 2g3iA1 TRP 177 HE3 0.06 -0.05 -0.07 -0.04 7.59 7.49 2g3iA1 TRP 177 HZ2 -0.34 0.03 -0.05 -0.04 7.44 7.05 2g3iA1 TRP 177 HZ3 -0.30 0.03 -0.05 -0.04 7.13 6.77 2g3iA1 TRP 177 HH2 -1.48 0.06 -0.07 -0.04 7.19 5.66 2g3iA1 THR 178 H 0.13 -0.06 -0.46 -0.55 8.28 7.34 2g3iA1 THR 178 HA -0.14 0.22 0.39 -0.75 4.39 4.09 2g3iA1 THR 178 HB 0.07 0.06 0.07 -0.04 4.32 4.48 2g3iA1 THR 178 HG23 0.10 -0.01 -0.06 -0.04 1.22 1.21 2g3iA1 TRP 179 H 0.28 0.40 -0.29 -0.55 7.97 7.81 2g3iA1 TRP 179 HA -0.03 0.11 0.51 -0.75 4.62 4.45 2g3iA1 TRP 179 HB2 0.02 0.14 0.13 -0.04 3.23 3.48 2g3iA1 TRP 179 HB3 0.01 -0.15 0.09 -0.04 3.23 3.14 2g3iA1 TRP 179 HD1 0.00 -0.08 -0.24 -0.04 7.22 6.86 2g3iA1 TRP 179 HE1 0.02 0.05 -0.03 -0.04 10.20 10.20 2g3iA1 TRP 179 HE3 0.04 0.06 0.12 -0.04 7.59 7.77 2g3iA1 TRP 179 HZ2 0.05 0.06 0.03 -0.04 7.44 7.53 2g3iA1 TRP 179 HZ3 0.08 -0.02 0.10 -0.04 7.13 7.25 2g3iA1 TRP 179 HH2 0.08 0.32 0.21 -0.04 7.19 7.76 2g3iA1 ALA 180 H -0.01 0.19 0.19 -0.55 8.40 8.23 2g3iA1 ALA 180 HA -0.02 0.17 0.40 -0.75 4.34 4.14 2g3iA1 ALA 180 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 2g3iA1 LYS 181 H 0.15 0.08 -0.14 -0.55 8.42 7.96 2g3iA1 LYS 181 HA 0.10 0.05 0.41 -0.75 4.32 4.13 2g3iA1 LYS 181 HB2 0.15 -0.05 0.11 -0.04 1.87 2.04 2g3iA1 LYS 181 HB3 0.23 0.16 0.10 -0.04 1.79 2.23 2g3iA1 LYS 181 HG2 0.04 -0.04 -0.21 -0.04 1.46 1.20 2g3iA1 LYS 181 HG3 0.15 0.00 -0.06 -0.04 1.46 1.52 2g3iA1 LYS 181 HD2 0.08 -0.04 -0.03 -0.04 1.69 1.66 2g3iA1 LYS 181 HD3 0.05 0.10 -0.06 -0.04 1.68 1.72 2g3iA1 LYS 181 HE2 -0.05 -0.13 -0.09 -0.04 2.99 2.68 2g3iA1 LYS 181 HE3 0.04 0.08 -0.37 -0.04 2.99 2.70 2g3iA1 THR 182 H 0.20 0.06 -0.24 -0.55 8.28 7.76 2g3iA1 THR 182 HA 0.16 0.00 0.40 -0.75 4.39 4.19 2g3iA1 THR 182 HB 0.08 0.27 -0.02 -0.04 4.32 4.60 2g3iA1 THR 182 HG23 0.39 0.04 -0.30 -0.04 1.22 1.31 2g3iA1 GLN 183 H -0.04 0.47 -0.22 -0.55 8.47 8.13 2g3iA1 GLN 183 HA -0.15 0.04 0.45 -0.75 4.36 3.95 2g3iA1 GLN 183 HB2 -0.10 0.03 0.08 -0.04 2.15 2.12 2g3iA1 GLN 183 HB3 -0.15 -0.02 -0.01 -0.04 2.02 1.80 2g3iA1 GLN 183 HG2 -0.33 0.17 -0.08 -0.04 2.40 2.12 2g3iA1 GLN 183 HG3 -0.32 -0.03 -0.07 -0.04 2.39 1.93 2g3iA1 GLN 183 HE21 -3.47 -0.09 -0.04 -0.04 6.97 3.33 2g3iA1 GLN 183 HE22 -1.26 0.51 0.06 -0.04 7.69 6.97 2g3iA1 GLY 184 H -0.04 0.49 -0.13 -0.55 8.43 8.21 2g3iA1 GLY 184 HA2 0.01 0.03 0.54 -0.51 4.01 4.08 2g3iA1 GLY 184 HA3 0.02 0.22 0.41 -0.51 4.01 4.15 2g3iA1 VAL 185 H -0.33 0.51 -0.17 -0.55 8.24 7.71 2g3iA1 VAL 185 HA -0.79 -0.01 0.48 -0.75 4.13 3.06 2g3iA1 VAL 185 HB -0.00 0.15 0.13 -0.04 2.12 2.36 2g3iA1 VAL 185 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.68 2g3iA1 VAL 185 HG23 -0.68 0.00 -0.04 -0.04 0.95 0.19 2g3iA1 TYR 186 H 0.19 0.63 -0.01 -0.55 8.29 8.55 2g3iA1 TYR 186 HA -0.40 0.02 0.39 -0.75 4.56 3.82 2g3iA1 TYR 186 HB2 -0.22 0.02 0.07 -0.04 3.06 2.89 2g3iA1 TYR 186 HB3 -0.18 0.05 0.15 -0.04 2.98 2.95 2g3iA1 TYR 186 HD2 -0.70 0.00 -0.15 -0.04 7.15 6.27 2g3iA1 TYR 186 HE2 -0.10 0.08 -0.20 -0.04 6.85 6.59 2g3iA1 ASN 187 H -0.02 0.63 -0.25 -0.55 8.53 8.35 2g3iA1 ASN 187 HA -0.17 0.04 0.49 -0.75 4.76 4.37 2g3iA1 ASN 187 HB2 -0.03 0.11 0.17 -0.04 2.88 3.09 2g3iA1 ASN 187 HB3 -0.04 -0.07 0.03 -0.04 2.79 2.67 2g3iA1 ASN 187 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.88 2g3iA1 ASN 187 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 2g3iA1 MET 188 H -0.21 0.48 -0.14 -0.55 8.47 8.05 2g3iA1 MET 188 HA -0.31 0.01 0.53 -0.75 4.52 4.00 2g3iA1 MET 188 HB2 -0.11 -0.00 0.13 -0.04 2.15 2.13 2g3iA1 MET 188 HB3 -0.42 0.09 0.19 -0.04 2.03 1.86 2g3iA1 MET 188 HG2 -1.63 0.03 -0.26 -0.04 2.63 0.72 2g3iA1 MET 188 HG3 -0.85 -0.04 0.02 -0.04 2.56 1.66 2g3iA1 MET 188 HE3 -0.83 0.00 -0.06 -0.04 2.10 1.17 2g3iA1 VAL 189 H -0.32 0.62 -0.10 -0.55 8.24 7.89 2g3iA1 VAL 189 HA -0.31 -0.02 0.32 -0.75 4.13 3.37 2g3iA1 VAL 189 HB -0.14 0.09 0.11 -0.04 2.12 2.15 2g3iA1 VAL 189 HG13 0.01 0.01 -0.14 -0.04 0.97 0.82 2g3iA1 VAL 189 HG23 -0.07 0.00 -0.02 -0.04 0.95 0.83 2g3iA1 ARG 190 H -0.39 0.57 -0.11 -0.55 8.46 7.99 2g3iA1 ARG 190 HA -0.20 0.10 0.54 -0.75 4.34 4.03 2g3iA1 ARG 190 HB2 -0.60 0.11 0.14 -0.04 1.90 1.51 2g3iA1 ARG 190 HB3 -0.25 0.03 0.14 -0.04 1.80 1.67 2g3iA1 ARG 190 HG2 -0.11 -0.02 -0.03 -0.04 1.67 1.46 2g3iA1 ARG 190 HG3 -0.19 0.02 0.03 -0.04 1.67 1.49 2g3iA1 ARG 190 HD2 -0.10 -0.00 -0.02 -0.04 3.22 3.06 2g3iA1 ARG 190 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.05 2g3iA1 ASP 191 H -0.16 0.51 -0.14 -0.55 8.40 8.07 2g3iA1 ASP 191 HA -0.01 0.01 0.54 -0.75 4.63 4.41 2g3iA1 ASP 191 HB2 -0.06 0.04 0.16 -0.04 2.71 2.81 2g3iA1 ASP 191 HB3 -0.10 0.15 0.21 -0.04 2.70 2.92 2g3iA1 PHE 192 H 0.03 0.59 -0.13 -0.55 8.34 8.28 2g3iA1 PHE 192 HA -0.08 -0.08 0.41 -0.75 4.62 4.12 2g3iA1 PHE 192 HB2 -0.15 0.17 0.21 -0.04 3.15 3.34 2g3iA1 PHE 192 HB3 -0.16 0.04 0.00 -0.04 3.06 2.91 2g3iA1 PHE 192 HD2 -0.23 0.00 -0.10 -0.04 7.28 6.91 2g3iA1 PHE 192 HE2 -0.17 -0.05 -0.10 -0.04 7.38 7.01 2g3iA1 PHE 192 HZ -0.15 -0.17 -0.09 -0.04 7.32 6.87 2g3iA1 LYS 193 H 0.03 0.51 -0.12 -0.55 8.42 8.29 2g3iA1 LYS 193 HA 0.01 0.07 0.45 -0.75 4.32 4.09 2g3iA1 LYS 193 HB2 -0.03 0.01 0.23 -0.04 1.87 2.03 2g3iA1 LYS 193 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 2g3iA1 LYS 193 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2g3iA1 LYS 193 HG3 -0.02 0.06 -0.10 -0.04 1.46 1.36 2g3iA1 LYS 193 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 2g3iA1 LYS 193 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 2g3iA1 LYS 193 HE2 0.00 0.24 0.09 -0.04 2.99 3.28 2g3iA1 LYS 193 HE3 0.00 -0.12 0.11 -0.04 2.99 2.94 2g3iA1 GLN 194 H -0.00 0.52 -0.07 -0.55 8.47 8.37 2g3iA1 GLN 194 HA -0.00 0.02 0.48 -0.75 4.36 4.11 2g3iA1 GLN 194 HB2 0.00 0.08 0.21 -0.04 2.15 2.41 2g3iA1 GLN 194 HB3 -0.00 -0.09 0.02 -0.04 2.02 1.91 2g3iA1 GLN 194 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.36 2g3iA1 GLN 194 HG3 -0.02 0.14 0.11 -0.04 2.39 2.58 2g3iA1 GLN 194 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.81 2g3iA1 GLN 194 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 2g3iA1 ARG 195 H 0.02 0.40 -0.27 -0.55 8.46 8.06 2g3iA1 ARG 195 HA -0.00 0.12 0.74 -0.75 4.34 4.45 2g3iA1 ARG 195 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2g3iA1 ARG 195 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.78 2g3iA1 ARG 195 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2g3iA1 ARG 195 HG3 0.03 0.11 -0.01 -0.04 1.67 1.75 2g3iA1 ARG 195 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 2g3iA1 ARG 195 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 2g3iA1 GLY 196 H -0.01 0.38 -0.26 -0.55 8.43 7.99 2g3iA1 GLY 196 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 2g3iA1 GLY 196 HA3 -0.02 0.01 0.54 -0.51 4.01 4.04 2g3iA1 VAL 197 H -0.08 0.52 0.05 -0.55 8.24 8.19 2g3iA1 VAL 197 HA -0.16 0.11 0.61 -0.75 4.13 3.94 2g3iA1 VAL 197 HB -0.39 -0.06 0.13 -0.04 2.12 1.75 2g3iA1 VAL 197 HG13 -0.87 -0.03 -0.12 -0.04 0.97 -0.09 2g3iA1 VAL 197 HG23 -0.36 -0.01 -0.03 -0.04 0.95 0.51 2g3iA1 PRO 198 HA -0.01 0.20 0.34 -0.51 4.44 4.45 2g3iA1 PRO 198 HB2 0.07 0.02 0.14 -0.04 2.28 2.47 2g3iA1 PRO 198 HB3 0.02 0.07 0.04 -0.04 2.02 2.12 2g3iA1 PRO 198 HG2 0.09 0.01 -0.24 -0.04 2.03 1.85 2g3iA1 PRO 198 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2g3iA1 PRO 198 HD2 -0.07 -0.03 0.05 -0.04 3.68 3.59 2g3iA1 PRO 198 HD3 -0.05 0.23 0.23 -0.04 3.65 4.02 2g3iA1 ILE 199 H -0.09 0.53 0.14 -0.55 8.25 8.28 2g3iA1 ILE 199 HA -0.07 0.11 0.90 -0.75 4.18 4.36 2g3iA1 ILE 199 HB -0.77 -0.09 -0.09 -0.04 1.89 0.90 2g3iA1 ILE 199 HG12 -0.03 0.03 -0.23 -0.04 1.49 1.22 2g3iA1 ILE 199 HG13 -0.10 0.04 0.12 -0.04 1.21 1.24 2g3iA1 ILE 199 HG23 -0.02 0.05 -0.01 -0.04 0.93 0.90 2g3iA1 ILE 199 HD13 -0.14 -0.03 -0.01 -0.04 0.88 0.65 2g3iA1 ASP 200 H 0.13 0.52 0.35 -0.55 8.40 8.85 2g3iA1 ASP 200 HA 0.06 0.27 0.89 -0.75 4.63 5.09 2g3iA1 ASP 200 HB2 0.12 -0.12 0.11 -0.04 2.71 2.78 2g3iA1 ASP 200 HB3 0.08 0.03 0.12 -0.04 2.70 2.88 2g3iA1 CYS 201 H 0.10 0.29 0.22 -0.55 8.50 8.56 2g3iA1 CYS 201 HA 0.08 0.36 0.84 -0.75 4.58 5.11 2g3iA1 CYS 201 HB2 0.09 0.00 -0.51 -0.04 2.97 2.51 2g3iA1 CYS 201 HB3 0.11 0.00 -0.33 -0.04 2.97 2.71 2g3iA1 VAL 202 H 0.05 0.68 0.27 -0.55 8.24 8.69 2g3iA1 VAL 202 HA -0.05 0.13 0.87 -0.75 4.13 4.33 2g3iA1 VAL 202 HB -0.21 0.04 0.13 -0.04 2.12 2.04 2g3iA1 VAL 202 HG13 -0.88 -0.03 -0.14 -0.04 0.97 -0.12 2g3iA1 VAL 202 HG23 0.06 -0.00 -0.07 -0.04 0.95 0.90 2g3iA1 GLY 203 H -0.20 0.80 0.23 -0.55 8.43 8.72 2g3iA1 GLY 203 HA2 -0.07 0.24 0.87 -0.51 4.01 4.54 2g3iA1 GLY 203 HA3 -0.14 -0.06 0.22 -0.51 4.01 3.51 2g3iA1 PHE 204 H 0.12 0.84 0.34 -0.55 8.34 9.09 2g3iA1 PHE 204 HA -0.09 0.11 0.80 -0.75 4.62 4.69 2g3iA1 PHE 204 HB2 0.14 0.09 0.20 -0.04 3.15 3.53 2g3iA1 PHE 204 HB3 0.06 -0.16 0.01 -0.04 3.06 2.93 2g3iA1 PHE 204 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.08 2g3iA1 PHE 204 HE2 -0.21 0.13 -0.05 -0.04 7.38 7.21 2g3iA1 PHE 204 HZ -1.13 0.06 -0.11 -0.04 7.32 6.10 2g3iA1 GLN 205 H -0.13 0.74 0.30 -0.55 8.47 8.84 2g3iA1 GLN 205 HA -0.32 -0.00 0.25 -0.75 4.36 3.54 2g3iA1 GLN 205 HB2 -0.09 -0.12 0.11 -0.04 2.15 2.02 2g3iA1 GLN 205 HB3 -0.43 0.04 -0.06 -0.04 2.02 1.53 2g3iA1 GLN 205 HG2 -0.37 0.05 -0.15 -0.04 2.40 1.88 2g3iA1 GLN 205 HG3 -0.18 0.10 -0.23 -0.04 2.39 2.04 2g3iA1 GLN 205 HE21 -0.03 0.02 -0.14 -0.04 6.97 6.78 2g3iA1 GLN 205 HE22 -0.16 0.01 -0.28 -0.04 7.69 7.21 2g3iA1 SER 206 H -0.28 -0.02 -0.23 -0.55 8.46 7.39 2g3iA1 SER 206 HA -1.02 -0.02 0.16 -0.75 4.49 2.85 2g3iA1 SER 206 HB2 -0.22 0.11 -0.10 -0.04 3.95 3.71 2g3iA1 SER 206 HB3 -0.38 -0.00 0.11 -0.04 3.93 3.62 2g3iA1 HIS 207 H -0.37 -0.08 -0.22 -0.55 8.41 7.20 2g3iA1 HIS 207 HA -0.08 0.23 0.90 -0.75 4.63 4.93 2g3iA1 HIS 207 HB2 -0.11 -0.14 0.15 -0.04 3.26 3.13 2g3iA1 HIS 207 HB3 0.12 0.01 -0.01 -0.04 3.20 3.28 2g3iA1 HIS 207 HD2 -0.32 -0.14 -0.05 -0.04 6.97 6.42 2g3iA1 HIS 207 HE1 -0.22 -0.02 -0.02 -0.04 7.75 7.44 2g3iA1 PHE 208 H 0.01 0.77 0.31 -0.55 8.34 8.87 2g3iA1 PHE 208 HA 0.02 0.38 0.86 -0.75 4.62 5.12 2g3iA1 PHE 208 HB2 -0.05 0.01 0.26 -0.04 3.15 3.34 2g3iA1 PHE 208 HB3 0.01 -0.13 0.10 -0.04 3.06 3.00 2g3iA1 PHE 208 HD2 -0.13 0.17 -0.11 -0.04 7.28 7.17 2g3iA1 PHE 208 HE2 -0.28 -0.00 -0.07 -0.04 7.38 7.00 2g3iA1 PHE 208 HZ -0.97 0.03 -0.03 -0.04 7.32 6.30 2g3iA1 ASN 209 H 0.20 0.47 0.04 -0.55 8.53 8.68 2g3iA1 ASN 209 HA 0.12 0.13 0.50 -0.75 4.76 4.76 2g3iA1 ASN 209 HB2 0.11 -0.10 0.18 -0.04 2.88 3.02 2g3iA1 ASN 209 HB3 0.13 0.12 -0.03 -0.04 2.79 2.97 2g3iA1 ASN 209 HD21 0.22 0.04 -0.16 -0.04 7.03 7.09 2g3iA1 ASN 209 HD22 0.27 0.03 -0.25 -0.04 7.74 7.75 2g3iA1 SER 210 H 0.09 0.18 0.13 -0.55 8.46 8.32 2g3iA1 SER 210 HA 0.09 0.12 0.31 -0.75 4.49 4.27 2g3iA1 SER 210 HB2 0.07 0.08 0.07 -0.04 3.95 4.13 2g3iA1 SER 210 HB3 0.07 0.03 0.12 -0.04 3.93 4.10 2g3iA1 GLY 211 H 0.14 0.01 -0.21 -0.55 8.43 7.82 2g3iA1 GLY 211 HA2 0.16 0.16 0.57 -0.51 4.01 4.39 2g3iA1 GLY 211 HA3 0.16 -0.01 0.27 -0.51 4.01 3.93 2g3iA1 SER 212 H 0.18 0.21 -0.55 -0.55 8.46 7.75 2g3iA1 SER 212 HA 0.22 0.16 0.66 -0.75 4.49 4.78 2g3iA1 SER 212 HB2 0.24 0.03 -0.20 -0.04 3.95 3.98 2g3iA1 SER 212 HB3 0.13 0.03 0.18 -0.04 3.93 4.23 2g3iA1 PRO 213 HA 0.13 -0.03 0.42 -0.51 4.44 4.46 2g3iA1 PRO 213 HB2 0.03 0.14 -0.03 -0.04 2.28 2.38 2g3iA1 PRO 213 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 2g3iA1 PRO 213 HG2 0.10 0.00 0.01 -0.04 2.03 2.10 2g3iA1 PRO 213 HG3 0.12 0.11 0.05 -0.04 2.03 2.26 2g3iA1 PRO 213 HD2 0.19 0.04 0.05 -0.04 3.68 3.92 2g3iA1 PRO 213 HD3 0.20 0.20 -0.21 -0.04 3.65 3.80 2g3iA1 TYR 214 H -0.01 0.06 0.15 -0.55 8.29 7.94 2g3iA1 TYR 214 HA -0.73 0.02 0.46 -0.75 4.56 3.56 2g3iA1 TYR 214 HB2 -1.18 0.02 0.09 -0.04 3.06 1.95 2g3iA1 TYR 214 HB3 -0.38 -0.02 0.08 -0.04 2.98 2.62 2g3iA1 TYR 214 HD2 -0.76 -0.02 -0.14 -0.04 7.15 6.20 2g3iA1 TYR 214 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 2g3iA1 ASN 215 H -0.94 0.23 0.19 -0.55 8.53 7.45 2g3iA1 ASN 215 HA -0.35 0.20 0.68 -0.75 4.76 4.53 2g3iA1 ASN 215 HB2 -0.22 0.18 -0.07 -0.04 2.88 2.73 2g3iA1 ASN 215 HB3 -0.27 -0.11 0.07 -0.04 2.79 2.44 2g3iA1 ASN 215 HD21 -0.01 0.06 0.02 -0.04 7.03 7.05 2g3iA1 ASN 215 HD22 -0.04 0.09 -0.00 -0.04 7.74 7.75 2g3iA1 SER 216 H -0.23 0.25 0.10 -0.55 8.46 8.03 2g3iA1 SER 216 HA -0.16 0.12 0.40 -0.75 4.49 4.10 2g3iA1 SER 216 HB2 -0.00 0.09 0.09 -0.04 3.95 4.08 2g3iA1 SER 216 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 2g3iA1 ASN 217 H -0.12 0.04 -0.36 -0.55 8.53 7.54 2g3iA1 ASN 217 HA -0.05 0.14 0.53 -0.75 4.76 4.63 2g3iA1 ASN 217 HB2 0.09 0.07 0.14 -0.04 2.88 3.14 2g3iA1 ASN 217 HB3 0.02 0.07 0.08 -0.04 2.79 2.92 2g3iA1 ASN 217 HD21 0.06 -0.08 -0.01 -0.04 7.03 6.96 2g3iA1 ASN 217 HD22 0.09 0.15 0.00 -0.04 7.74 7.94 2g3iA1 PHE 218 H -0.09 0.48 -0.31 -0.55 8.34 7.88 2g3iA1 PHE 218 HA -0.12 0.23 0.56 -0.75 4.62 4.55 2g3iA1 PHE 218 HB2 -0.23 -0.02 0.15 -0.04 3.15 3.01 2g3iA1 PHE 218 HB3 -0.05 0.03 0.06 -0.04 3.06 3.06 2g3iA1 PHE 218 HD2 0.02 0.09 0.09 -0.04 7.28 7.44 2g3iA1 PHE 218 HE2 -0.25 0.03 -0.03 -0.04 7.38 7.09 2g3iA1 PHE 218 HZ -0.06 0.02 -0.04 -0.04 7.32 7.20 2g3iA1 ARG 219 H -0.05 0.35 -0.16 -0.55 8.46 8.05 2g3iA1 ARG 219 HA -0.31 0.11 0.43 -0.75 4.34 3.81 2g3iA1 ARG 219 HB2 -0.07 0.01 0.15 -0.04 1.90 1.94 2g3iA1 ARG 219 HB3 -0.11 -0.02 0.05 -0.04 1.80 1.68 2g3iA1 ARG 219 HG2 -0.14 -0.01 -0.04 -0.04 1.67 1.44 2g3iA1 ARG 219 HG3 -0.14 0.10 0.10 -0.04 1.67 1.69 2g3iA1 ARG 219 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.04 2g3iA1 ARG 219 HD3 -0.08 0.10 -0.01 -0.04 3.22 3.19 2g3iA1 THR 220 H -0.18 0.10 -0.18 -0.55 8.28 7.48 2g3iA1 THR 220 HA -0.35 0.08 0.46 -0.75 4.39 3.83 2g3iA1 THR 220 HB -0.36 0.06 0.17 -0.04 4.32 4.15 2g3iA1 THR 220 HG23 -0.83 0.01 -0.04 -0.04 1.22 0.32 2g3iA1 THR 221 H -0.16 0.51 -0.01 -0.55 8.28 8.07 2g3iA1 THR 221 HA -0.14 0.01 0.48 -0.75 4.39 3.98 2g3iA1 THR 221 HB 0.02 0.18 0.24 -0.04 4.32 4.72 2g3iA1 THR 221 HG23 0.35 -0.01 -0.09 -0.04 1.22 1.43 2g3iA1 LEU 222 H -0.38 0.61 -0.10 -0.55 8.37 7.95 2g3iA1 LEU 222 HA -0.25 -0.02 0.30 -0.75 4.35 3.62 2g3iA1 LEU 222 HB2 -0.38 0.14 0.14 -0.04 1.64 1.49 2g3iA1 LEU 222 HB3 -0.29 0.02 -0.02 -0.04 1.64 1.30 2g3iA1 LEU 222 HG -1.20 0.12 0.02 -0.04 1.64 0.54 2g3iA1 LEU 222 HD13 -0.69 -0.01 -0.19 -0.04 0.93 0.00 2g3iA1 LEU 222 HD23 -0.84 -0.03 -0.09 -0.04 0.89 -0.11 2g3iA1 GLN 223 H -0.24 0.53 -0.16 -0.55 8.47 8.06 2g3iA1 GLN 223 HA -0.10 0.03 0.37 -0.75 4.36 3.91 2g3iA1 GLN 223 HB2 -0.25 0.02 0.19 -0.04 2.15 2.07 2g3iA1 GLN 223 HB3 -0.15 -0.03 -0.01 -0.04 2.02 1.78 2g3iA1 GLN 223 HG2 -0.11 0.00 0.03 -0.04 2.40 2.28 2g3iA1 GLN 223 HG3 -0.15 0.05 0.03 -0.04 2.39 2.28 2g3iA1 GLN 223 HE21 -0.10 -0.07 -0.05 -0.04 6.97 6.72 2g3iA1 GLN 223 HE22 -0.10 0.12 -0.04 -0.04 7.69 7.64 2g3iA1 ASN 224 H -0.34 0.61 -0.08 -0.55 8.53 8.18 2g3iA1 ASN 224 HA -0.13 0.02 0.35 -0.75 4.76 4.25 2g3iA1 ASN 224 HB2 -0.94 0.10 0.16 -0.04 2.88 2.16 2g3iA1 ASN 224 HB3 -0.29 -0.04 -0.06 -0.04 2.79 2.37 2g3iA1 ASN 224 HD21 -0.75 -0.09 -0.02 -0.04 7.03 6.13 2g3iA1 ASN 224 HD22 -1.24 0.34 0.02 -0.04 7.74 6.82 2g3iA1 PHE 225 H 0.28 0.53 -0.13 -0.55 8.34 8.47 2g3iA1 PHE 225 HA 0.23 0.01 0.46 -0.75 4.62 4.57 2g3iA1 PHE 225 HB2 0.21 0.11 0.10 -0.04 3.15 3.52 2g3iA1 PHE 225 HB3 0.21 0.02 -0.08 -0.04 3.06 3.16 2g3iA1 PHE 225 HD2 0.23 0.18 -0.01 -0.04 7.28 7.64 2g3iA1 PHE 225 HE2 0.27 -0.02 -0.13 -0.04 7.38 7.46 2g3iA1 PHE 225 HZ 0.20 -0.06 -0.07 -0.04 7.32 7.35 2g3iA1 ALA 226 H 0.14 0.56 -0.13 -0.55 8.40 8.42 2g3iA1 ALA 226 HA 0.10 0.32 0.42 -0.75 4.34 4.42 2g3iA1 ALA 226 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 2g3iA1 ALA 227 H 0.03 0.46 -0.27 -0.55 8.40 8.08 2g3iA1 ALA 227 HA 0.01 0.02 0.30 -0.75 4.34 3.92 2g3iA1 ALA 227 HB3 0.00 -0.00 0.11 -0.04 1.41 1.47 2g3iA1 LEU 228 H 0.04 0.47 -0.48 -0.55 8.37 7.86 2g3iA1 LEU 228 HA -0.02 0.03 0.66 -0.75 4.35 4.27 2g3iA1 LEU 228 HB2 -0.00 0.19 0.07 -0.04 1.64 1.85 2g3iA1 LEU 228 HB3 -0.08 -0.06 0.01 -0.04 1.64 1.48 2g3iA1 LEU 228 HG -0.10 0.17 0.05 -0.04 1.64 1.73 2g3iA1 LEU 228 HD13 -0.62 -0.04 -0.07 -0.04 0.93 0.16 2g3iA1 LEU 228 HD23 -0.19 -0.02 0.02 -0.04 0.89 0.65 2g3iA1 GLY 229 H 0.03 0.54 -0.11 -0.55 8.43 8.35 2g3iA1 GLY 229 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2g3iA1 GLY 229 HA3 0.01 0.10 0.80 -0.51 4.01 4.42 2g3iA1 VAL 230 H 0.06 0.22 0.18 -0.55 8.24 8.15 2g3iA1 VAL 230 HA 0.05 0.25 0.72 -0.75 4.13 4.40 2g3iA1 VAL 230 HB 0.08 -0.04 -0.22 -0.04 2.12 1.90 2g3iA1 VAL 230 HG13 0.05 0.02 -0.31 -0.04 0.97 0.69 2g3iA1 VAL 230 HG23 0.18 0.01 -0.25 -0.04 0.95 0.84 2g3iA1 ASP 231 H 0.07 0.66 0.36 -0.55 8.40 8.93 2g3iA1 ASP 231 HA 0.06 0.18 0.90 -0.75 4.63 5.02 2g3iA1 ASP 231 HB2 0.07 -0.06 0.12 -0.04 2.71 2.80 2g3iA1 ASP 231 HB3 0.06 0.03 0.18 -0.04 2.70 2.93 2g3iA1 VAL 232 H 0.06 0.82 0.45 -0.55 8.24 9.02 2g3iA1 VAL 232 HA 0.14 0.18 0.94 -0.75 4.13 4.63 2g3iA1 VAL 232 HB 0.27 -0.08 0.09 -0.04 2.12 2.36 2g3iA1 VAL 232 HG13 0.22 0.01 -0.21 -0.04 0.97 0.96 2g3iA1 VAL 232 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2g3iA1 ALA 233 H 0.16 0.55 0.38 -0.55 8.40 8.94 2g3iA1 ALA 233 HA 0.03 0.19 0.81 -0.75 4.34 4.62 2g3iA1 ALA 233 HB3 0.10 0.01 -0.16 -0.04 1.41 1.32 2g3iA1 ILE 234 H 0.02 0.67 0.30 -0.55 8.25 8.68 2g3iA1 ILE 234 HA 0.15 0.17 0.89 -0.75 4.18 4.64 2g3iA1 ILE 234 HB 0.02 0.09 0.26 -0.04 1.89 2.22 2g3iA1 ILE 234 HG12 0.40 -0.07 -0.00 -0.04 1.49 1.78 2g3iA1 ILE 234 HG13 0.16 -0.02 -0.19 -0.04 1.21 1.11 2g3iA1 ILE 234 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.86 2g3iA1 ILE 234 HD13 0.09 0.02 -0.06 -0.04 0.88 0.89 2g3iA1 THR 235 H -0.06 0.41 -0.03 -0.55 8.28 8.06 2g3iA1 THR 235 HA 0.01 0.20 0.44 -0.75 4.39 4.28 2g3iA1 THR 235 HB -0.17 0.02 -0.18 -0.04 4.32 3.95 2g3iA1 THR 235 HG23 -0.02 0.02 -0.35 -0.04 1.22 0.83 2g3iA1 GLU 236 H -0.25 0.29 0.07 -0.55 8.60 8.17 2g3iA1 GLU 236 HA 0.01 0.13 0.57 -0.75 4.29 4.24 2g3iA1 GLU 236 HB2 -0.96 -0.10 0.05 -0.04 2.09 1.04 2g3iA1 GLU 236 HB3 -1.38 -0.05 0.05 -0.04 1.99 0.57 2g3iA1 GLU 236 HG2 -1.50 0.25 -0.37 -0.04 2.34 0.68 2g3iA1 GLU 236 HG3 -0.67 -0.15 -0.53 -0.04 2.34 0.95 2g3iA1 LEU 237 H 0.00 0.68 0.09 -0.55 8.37 8.60 2g3iA1 LEU 237 HA -0.15 0.22 0.31 -0.75 4.35 3.97 2g3iA1 LEU 237 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2g3iA1 LEU 237 HB3 0.14 -0.01 0.05 -0.04 1.64 1.78 2g3iA1 LEU 237 HG 0.16 -0.05 -0.33 -0.04 1.64 1.38 2g3iA1 LEU 237 HD13 0.08 0.05 0.01 -0.04 0.93 1.02 2g3iA1 LEU 237 HD23 0.28 -0.01 -0.11 -0.04 0.89 1.01 2g3iA1 ASP 238 H 0.02 0.50 0.46 -0.55 8.40 8.83 2g3iA1 ASP 238 HA 0.27 0.16 0.25 -0.75 4.63 4.55 2g3iA1 ASP 238 HB2 0.24 -0.07 0.04 -0.04 2.71 2.88 2g3iA1 ASP 238 HB3 0.35 0.07 0.14 -0.04 2.70 3.22 2g3iA1 ILE 239 H 0.15 0.62 0.25 -0.55 8.25 8.72 2g3iA1 ILE 239 HA 0.12 0.26 1.04 -0.75 4.18 4.85 2g3iA1 ILE 239 HB -0.23 -0.00 0.09 -0.04 1.89 1.71 2g3iA1 ILE 239 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.45 2g3iA1 ILE 239 HG13 -0.19 -0.02 -0.57 -0.04 1.21 0.39 2g3iA1 ILE 239 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2g3iA1 ILE 239 HD13 -0.97 -0.01 -0.22 -0.04 0.88 -0.36 2g3iA1 GLN 240 H 0.10 0.66 0.30 -0.55 8.47 8.99 2g3iA1 GLN 240 HA 0.03 0.08 0.54 -0.75 4.36 4.25 2g3iA1 GLN 240 HB2 0.06 0.00 0.26 -0.04 2.15 2.43 2g3iA1 GLN 240 HB3 0.07 -0.08 0.26 -0.04 2.02 2.22 2g3iA1 GLN 240 HG2 0.03 0.09 -0.10 -0.04 2.40 2.38 2g3iA1 GLN 240 HG3 -0.00 0.02 0.10 -0.04 2.39 2.47 2g3iA1 GLN 240 HE21 0.04 -0.01 0.04 -0.04 6.97 6.99 2g3iA1 GLN 240 HE22 0.01 0.07 0.02 -0.04 7.69 7.74 2g3iA1 GLY 241 H 0.04 0.58 0.28 -0.55 8.43 8.78 2g3iA1 GLY 241 HA2 0.03 0.07 0.38 -0.51 4.01 3.98 2g3iA1 GLY 241 HA3 0.04 0.04 0.59 -0.51 4.01 4.17 2g3iA1 ALA 242 H 0.10 0.56 -0.29 -0.55 8.40 8.22 2g3iA1 ALA 242 HA 0.27 0.02 0.24 -0.75 4.34 4.11 2g3iA1 ALA 242 HB3 0.16 0.01 0.02 -0.04 1.41 1.55 2g3iA1 SER 243 H 0.06 0.11 -0.31 -0.55 8.46 7.78 2g3iA1 SER 243 HA 0.05 0.10 0.44 -0.75 4.49 4.33 2g3iA1 SER 243 HB2 0.02 0.15 0.07 -0.04 3.95 4.15 2g3iA1 SER 243 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 2g3iA1 SER 244 H 0.04 0.21 0.22 -0.55 8.46 8.39 2g3iA1 SER 244 HA 0.07 0.08 0.50 -0.75 4.49 4.39 2g3iA1 SER 244 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 2g3iA1 SER 244 HB3 0.00 0.08 -0.08 -0.04 3.93 3.90 2g3iA1 SER 245 H 0.00 0.10 -0.15 -0.55 8.46 7.86 2g3iA1 SER 245 HA -0.02 0.16 0.35 -0.75 4.49 4.23 2g3iA1 SER 245 HB2 -0.03 0.00 -0.01 -0.04 3.95 3.88 2g3iA1 SER 245 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 2g3iA1 THR 246 H -0.06 0.06 -0.28 -0.55 8.28 7.45 2g3iA1 THR 246 HA -0.39 0.07 0.39 -0.75 4.39 3.71 2g3iA1 THR 246 HB -0.18 0.11 0.02 -0.04 4.32 4.24 2g3iA1 THR 246 HG23 -0.47 -0.00 -0.04 -0.04 1.22 0.66 2g3iA1 TYR 247 H 0.05 0.56 -0.17 -0.55 8.29 8.18 2g3iA1 TYR 247 HA -0.03 0.01 0.39 -0.75 4.56 4.18 2g3iA1 TYR 247 HB2 -0.02 0.07 0.07 -0.04 3.06 3.14 2g3iA1 TYR 247 HB3 -0.01 0.06 -0.08 -0.04 2.98 2.91 2g3iA1 TYR 247 HD2 0.07 0.04 -0.17 -0.04 7.15 7.05 2g3iA1 TYR 247 HE2 0.14 0.04 -0.13 -0.04 6.85 6.86 2g3iA1 ALA 248 H 0.03 0.58 -0.18 -0.55 8.40 8.29 2g3iA1 ALA 248 HA 0.02 0.09 0.41 -0.75 4.34 4.10 2g3iA1 ALA 248 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 2g3iA1 ALA 249 H -0.13 0.49 -0.22 -0.55 8.40 7.99 2g3iA1 ALA 249 HA -0.05 0.07 0.40 -0.75 4.34 4.01 2g3iA1 ALA 249 HB3 -0.28 0.00 0.07 -0.04 1.41 1.15 2g3iA1 VAL 250 H -0.25 0.57 -0.10 -0.55 8.24 7.91 2g3iA1 VAL 250 HA 0.17 -0.03 0.39 -0.75 4.13 3.90 2g3iA1 VAL 250 HB 0.00 0.12 0.10 -0.04 2.12 2.30 2g3iA1 VAL 250 HG13 0.28 -0.01 -0.14 -0.04 0.97 1.06 2g3iA1 VAL 250 HG23 -0.27 0.01 0.01 -0.04 0.95 0.66 2g3iA1 THR 251 H 0.06 0.44 -0.25 -0.55 8.28 7.98 2g3iA1 THR 251 HA 0.11 0.01 0.39 -0.75 4.39 4.14 2g3iA1 THR 251 HB 0.04 0.12 0.17 -0.04 4.32 4.61 2g3iA1 THR 251 HG23 0.07 0.02 -0.09 -0.04 1.22 1.19 2g3iA1 ASN 252 H 0.01 0.60 -0.12 -0.55 8.53 8.47 2g3iA1 ASN 252 HA -0.01 0.09 0.36 -0.75 4.76 4.45 2g3iA1 ASN 252 HB2 -0.01 0.01 0.11 -0.04 2.88 2.94 2g3iA1 ASN 252 HB3 -0.01 -0.02 -0.00 -0.04 2.79 2.71 2g3iA1 ASN 252 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 2g3iA1 ASN 252 HD22 -0.01 -0.07 -0.13 -0.04 7.74 7.49 2g3iA1 ASP 253 H 0.01 0.48 -0.25 -0.55 8.40 8.10 2g3iA1 ASP 253 HA -0.07 0.01 0.53 -0.75 4.63 4.34 2g3iA1 ASP 253 HB2 0.00 0.16 0.13 -0.04 2.71 2.97 2g3iA1 ASP 253 HB3 -0.27 -0.08 -0.08 -0.04 2.70 2.23 2g3iA1 CYS 254 H -0.03 0.44 -0.14 -0.55 8.50 8.23 2g3iA1 CYS 254 HA -0.12 -0.03 0.42 -0.75 4.58 4.10 2g3iA1 CYS 254 HB2 -0.03 -0.12 0.05 -0.04 2.97 2.83 2g3iA1 CYS 254 HB3 -0.01 0.14 0.11 -0.04 2.97 3.17 2g3iA1 LEU 255 H -0.02 0.47 -0.06 -0.55 8.37 8.21 2g3iA1 LEU 255 HA -0.03 0.13 0.37 -0.75 4.35 4.08 2g3iA1 LEU 255 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.58 2g3iA1 LEU 255 HB3 -0.02 0.07 0.00 -0.04 1.64 1.65 2g3iA1 LEU 255 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 2g3iA1 LEU 255 HD13 -0.00 -0.10 -0.27 -0.04 0.93 0.52 2g3iA1 LEU 255 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2g3iA1 ALA 256 H -0.06 0.25 -0.64 -0.55 8.40 7.41 2g3iA1 ALA 256 HA -0.04 0.07 0.50 -0.75 4.34 4.12 2g3iA1 ALA 256 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 2g3iA1 VAL 257 H -0.07 0.54 -0.31 -0.55 8.24 7.86 2g3iA1 VAL 257 HA -0.06 0.05 0.84 -0.75 4.13 4.21 2g3iA1 VAL 257 HB -0.11 0.07 0.16 -0.04 2.12 2.20 2g3iA1 VAL 257 HG13 -0.06 -0.05 -0.16 -0.04 0.97 0.65 2g3iA1 VAL 257 HG23 -0.15 0.00 -0.10 -0.04 0.95 0.66 2g3iA1 SER 258 H -0.03 0.12 0.14 -0.55 8.46 8.14 2g3iA1 SER 258 HA -0.02 0.24 0.32 -0.75 4.49 4.26 2g3iA1 SER 258 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2g3iA1 SER 258 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 2g3iA1 ARG 259 H -0.02 -0.00 -0.17 -0.55 8.46 7.72 2g3iA1 ARG 259 HA 0.01 0.21 0.66 -0.75 4.34 4.46 2g3iA1 ARG 259 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 2g3iA1 ARG 259 HB3 0.03 -0.05 0.30 -0.04 1.80 2.05 2g3iA1 ARG 259 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 2g3iA1 ARG 259 HG3 0.01 -0.07 -0.06 -0.04 1.67 1.50 2g3iA1 ARG 259 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 2g3iA1 ARG 259 HD3 0.03 0.19 -0.03 -0.04 3.22 3.37 2g3iA1 CYS 260 H -0.03 0.54 -0.55 -0.55 8.50 7.91 2g3iA1 CYS 260 HA -0.02 0.17 1.02 -0.75 4.58 5.00 2g3iA1 CYS 260 HB2 -0.08 -0.15 0.12 -0.04 2.97 2.81 2g3iA1 CYS 260 HB3 -0.07 0.44 0.25 -0.04 2.97 3.55 2g3iA1 LEU 261 H -0.02 0.54 0.34 -0.55 8.37 8.68 2g3iA1 LEU 261 HA -0.04 0.20 0.32 -0.75 4.35 4.07 2g3iA1 LEU 261 HB2 0.03 -0.13 0.05 -0.04 1.64 1.55 2g3iA1 LEU 261 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 2g3iA1 LEU 261 HG 0.05 0.11 0.07 -0.04 1.64 1.83 2g3iA1 LEU 261 HD13 0.12 -0.04 -0.14 -0.04 0.93 0.84 2g3iA1 LEU 261 HD23 0.06 0.03 -0.04 -0.04 0.89 0.89 2g3iA1 GLY 262 H -0.27 0.15 0.09 -0.55 8.43 7.86 2g3iA1 GLY 262 HA2 -0.37 0.15 0.31 -0.51 4.01 3.59 2g3iA1 GLY 262 HA3 -1.38 0.04 0.60 -0.51 4.01 2.77 2g3iA1 ILE 263 H -0.41 0.61 0.25 -0.55 8.25 8.15 2g3iA1 ILE 263 HA -0.13 0.13 0.93 -0.75 4.18 4.36 2g3iA1 ILE 263 HB -0.59 0.06 0.14 -0.04 1.89 1.45 2g3iA1 ILE 263 HG12 -0.01 -0.05 -0.09 -0.04 1.49 1.31 2g3iA1 ILE 263 HG13 -0.09 -0.00 -0.40 -0.04 1.21 0.67 2g3iA1 ILE 263 HG23 -0.25 -0.04 -0.27 -0.04 0.93 0.34 2g3iA1 ILE 263 HD13 0.14 0.02 -0.07 -0.04 0.88 0.93 2g3iA1 THR 264 H -0.03 0.78 0.20 -0.55 8.28 8.68 2g3iA1 THR 264 HA -0.06 0.13 0.75 -0.75 4.39 4.46 2g3iA1 THR 264 HB 0.09 0.02 0.01 -0.04 4.32 4.39 2g3iA1 THR 264 HG23 0.15 -0.05 -0.52 -0.04 1.22 0.77 2g3iA1 VAL 265 H 0.01 0.52 0.14 -0.55 8.24 8.36 2g3iA1 VAL 265 HA 0.21 0.17 0.91 -0.75 4.13 4.66 2g3iA1 VAL 265 HB 0.31 0.02 0.06 -0.04 2.12 2.47 2g3iA1 VAL 265 HG13 0.41 -0.02 -0.04 -0.04 0.97 1.28 2g3iA1 VAL 265 HG23 0.29 0.03 0.09 -0.04 0.95 1.33 2g3iA1 TRP 266 H 0.41 0.63 -0.12 -0.55 7.97 8.34 2g3iA1 TRP 266 HA 0.03 0.05 0.50 -0.75 4.62 4.44 2g3iA1 TRP 266 HB2 0.11 0.09 -0.26 -0.04 3.23 3.13 2g3iA1 TRP 266 HB3 0.34 -0.07 0.04 -0.04 3.23 3.50 2g3iA1 TRP 266 HD1 0.44 -0.11 0.01 -0.04 7.22 7.51 2g3iA1 TRP 266 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 2g3iA1 TRP 266 HE3 -0.08 0.07 -0.21 -0.04 7.59 7.34 2g3iA1 TRP 266 HZ2 -0.12 0.10 -0.02 -0.04 7.44 7.35 2g3iA1 TRP 266 HZ3 -0.21 0.08 -0.16 -0.04 7.13 6.80 2g3iA1 TRP 266 HH2 -0.51 0.06 -0.18 -0.04 7.19 6.52 2g3iA1 GLY 267 H -0.06 0.37 -0.17 -0.55 8.43 8.03 2g3iA1 GLY 267 HA2 -0.13 0.09 0.25 -0.51 4.01 3.71 2g3iA1 GLY 267 HA3 0.02 0.14 0.67 -0.51 4.01 4.33 2g3iA1 VAL 268 H 0.03 0.08 0.10 -0.55 8.24 7.90 2g3iA1 VAL 268 HA 0.12 0.19 0.64 -0.75 4.13 4.32 2g3iA1 VAL 268 HB -0.15 -0.11 0.18 -0.04 2.12 2.00 2g3iA1 VAL 268 HG13 -0.21 0.04 -0.07 -0.04 0.97 0.69 2g3iA1 VAL 268 HG23 -0.44 0.05 -0.01 -0.04 0.95 0.51 2g3iA1 ARG 269 H 0.12 0.06 0.09 -0.55 8.46 8.18 2g3iA1 ARG 269 HA 0.21 0.29 0.81 -0.75 4.34 4.89 2g3iA1 ARG 269 HB2 0.10 -0.12 -0.03 -0.04 1.90 1.81 2g3iA1 ARG 269 HB3 0.10 -0.02 -0.26 -0.04 1.80 1.58 2g3iA1 ARG 269 HG2 0.08 0.13 -0.16 -0.04 1.67 1.68 2g3iA1 ARG 269 HG3 0.02 -0.09 -0.26 -0.04 1.67 1.30 2g3iA1 ARG 269 HD2 0.05 0.15 -0.04 -0.04 3.22 3.34 2g3iA1 ARG 269 HD3 0.02 0.07 -0.13 -0.04 3.22 3.14 2g3iA1 ASP 270 H 0.11 0.71 0.12 -0.55 8.40 8.79 2g3iA1 ASP 270 HA 0.06 0.02 0.36 -0.75 4.63 4.32 2g3iA1 ASP 270 HB2 0.05 -0.16 0.18 -0.04 2.71 2.74 2g3iA1 ASP 270 HB3 0.03 0.11 0.09 -0.04 2.70 2.88 2g3iA1 THR 271 H 0.05 0.04 -0.27 -0.55 8.28 7.55 2g3iA1 THR 271 HA 0.01 0.10 0.40 -0.75 4.39 4.15 2g3iA1 THR 271 HB 0.01 0.08 0.03 -0.04 4.32 4.40 2g3iA1 THR 271 HG23 0.02 -0.01 0.08 -0.04 1.22 1.26 2g3iA1 ASP 272 H 0.06 0.31 -0.38 -0.55 8.40 7.85 2g3iA1 ASP 272 HA 0.00 0.14 0.60 -0.75 4.63 4.61 2g3iA1 ASP 272 HB2 0.09 0.01 0.04 -0.04 2.71 2.81 2g3iA1 ASP 272 HB3 0.06 -0.02 0.13 -0.04 2.70 2.83 2g3iA1 SER 273 H 0.02 0.38 -0.36 -0.55 8.46 7.95 2g3iA1 SER 273 HA 0.10 0.15 0.40 -0.75 4.49 4.38 2g3iA1 SER 273 HB2 0.02 0.03 -0.04 -0.04 3.95 3.92 2g3iA1 SER 273 HB3 -0.08 0.07 -0.18 -0.04 3.93 3.69 2g3iA1 TRP 274 H 0.44 0.22 0.14 -0.55 7.97 8.22 2g3iA1 TRP 274 HA 0.05 0.13 0.54 -0.75 4.62 4.59 2g3iA1 TRP 274 HB2 0.08 0.01 0.07 -0.04 3.23 3.35 2g3iA1 TRP 274 HB3 0.16 0.04 0.11 -0.04 3.23 3.50 2g3iA1 TRP 274 HD1 0.45 0.10 0.06 -0.04 7.22 7.79 2g3iA1 TRP 274 HE1 0.21 0.07 -0.04 -0.04 10.20 10.40 2g3iA1 TRP 274 HE3 0.01 0.02 -0.17 -0.04 7.59 7.41 2g3iA1 TRP 274 HZ2 -0.18 -0.00 -0.08 -0.04 7.44 7.14 2g3iA1 TRP 274 HZ3 -0.04 0.01 -0.06 -0.04 7.13 6.99 2g3iA1 TRP 274 HH2 -0.09 -0.02 -0.07 -0.04 7.19 6.96 2g3iA1 ALA 275 H -0.87 0.08 -0.39 -0.55 8.40 6.68 2g3iA1 ALA 275 HA -0.49 0.22 0.75 -0.75 4.34 4.06 2g3iA1 ALA 275 HB3 -1.48 0.01 0.04 -0.04 1.41 -0.06 2g3iA1 SER 276 H -0.13 0.39 -0.26 -0.55 8.46 7.91 2g3iA1 SER 276 HA -0.08 0.12 0.33 -0.75 4.49 4.11 2g3iA1 SER 276 HB2 -0.02 -0.09 0.04 -0.04 3.95 3.84 2g3iA1 SER 276 HB3 -0.03 0.23 0.12 -0.04 3.93 4.20 2g3iA1 GLY 277 H -0.10 0.10 -0.28 -0.55 8.43 7.60 2g3iA1 GLY 277 HA2 -0.03 0.11 0.44 -0.51 4.01 4.02 2g3iA1 GLY 277 HA3 -0.05 0.05 0.25 -0.51 4.01 3.74 2g3iA1 ASP 278 H -0.14 0.32 -0.36 -0.55 8.40 7.66 2g3iA1 ASP 278 HA -0.04 0.14 0.64 -0.75 4.63 4.61 2g3iA1 ASP 278 HB2 -0.21 0.21 0.08 -0.04 2.71 2.75 2g3iA1 ASP 278 HB3 -0.07 -0.15 0.09 -0.04 2.70 2.54 2g3iA1 THR 279 H -0.04 0.35 -0.43 -0.55 8.28 7.61 2g3iA1 THR 279 HA 0.00 -0.00 0.34 -0.75 4.39 3.98 2g3iA1 THR 279 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 2g3iA1 THR 279 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 2g3iA1 PRO 280 HA 0.13 0.31 0.54 -0.51 4.44 4.91 2g3iA1 PRO 280 HB2 0.12 -0.17 -0.06 -0.04 2.28 2.13 2g3iA1 PRO 280 HB3 0.02 -0.01 -0.33 -0.04 2.02 1.66 2g3iA1 PRO 280 HG2 0.02 0.03 -0.14 -0.04 2.03 1.90 2g3iA1 PRO 280 HG3 -0.19 0.03 -0.09 -0.04 2.03 1.74 2g3iA1 PRO 280 HD2 0.02 0.06 0.00 -0.04 3.68 3.71 2g3iA1 PRO 280 HD3 -0.07 0.19 -0.01 -0.04 3.65 3.72 2g3iA1 LEU 281 H 0.12 0.05 -0.36 -0.55 8.37 7.64 2g3iA1 LEU 281 HA 0.28 0.22 0.68 -0.75 4.35 4.78 2g3iA1 LEU 281 HB2 0.15 -0.08 -0.27 -0.04 1.64 1.40 2g3iA1 LEU 281 HB3 0.21 0.03 -0.11 -0.04 1.64 1.72 2g3iA1 LEU 281 HG 0.16 -0.14 -0.40 -0.04 1.64 1.22 2g3iA1 LEU 281 HD13 0.13 0.06 -0.59 -0.04 0.93 0.50 2g3iA1 LEU 281 HD23 0.28 0.09 -0.27 -0.04 0.89 0.95 2g3iA1 LEU 282 H 0.17 0.28 0.08 -0.55 8.37 8.35 2g3iA1 LEU 282 HA -0.19 0.10 0.59 -0.75 4.35 4.10 2g3iA1 LEU 282 HB2 0.10 0.12 0.05 -0.04 1.64 1.87 2g3iA1 LEU 282 HB3 -0.21 -0.05 0.12 -0.04 1.64 1.47 2g3iA1 LEU 282 HG -0.12 -0.03 -0.08 -0.04 1.64 1.37 2g3iA1 LEU 282 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2g3iA1 LEU 282 HD23 -0.89 0.01 -0.30 -0.04 0.89 -0.34 2g3iA1 PHE 283 H 0.21 0.14 -0.01 -0.55 8.34 8.12 2g3iA1 PHE 283 HA -0.00 0.21 0.85 -0.75 4.62 4.92 2g3iA1 PHE 283 HB2 0.06 0.10 0.07 -0.04 3.15 3.34 2g3iA1 PHE 283 HB3 0.01 0.04 -0.08 -0.04 3.06 2.98 2g3iA1 PHE 283 HD2 0.03 0.11 -0.21 -0.04 7.28 7.17 2g3iA1 PHE 283 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.23 2g3iA1 PHE 283 HZ -0.18 0.03 0.01 -0.04 7.32 7.13 2g3iA1 ASN 284 H 0.10 0.83 0.16 -0.55 8.53 9.08 2g3iA1 ASN 284 HA 0.06 0.09 0.67 -0.75 4.76 4.84 2g3iA1 ASN 284 HB2 0.05 -0.01 0.10 -0.04 2.88 2.98 2g3iA1 ASN 284 HB3 0.04 -0.09 0.14 -0.04 2.79 2.84 2g3iA1 ASN 284 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.90 2g3iA1 ASN 284 HD22 0.01 0.01 -0.15 -0.04 7.74 7.56 2g3iA1 GLY 285 H 0.04 0.22 0.18 -0.55 8.43 8.33 2g3iA1 GLY 285 HA2 0.05 -0.03 0.47 -0.51 4.01 3.99 2g3iA1 GLY 285 HA3 0.03 0.12 0.34 -0.51 4.01 3.99 2g3iA1 ASP 286 H 0.03 0.03 -0.23 -0.55 8.40 7.69 2g3iA1 ASP 286 HA 0.02 0.23 0.74 -0.75 4.63 4.87 2g3iA1 ASP 286 HB2 0.01 0.08 0.16 -0.04 2.71 2.93 2g3iA1 ASP 286 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 2g3iA1 GLY 287 H 0.07 0.44 -0.53 -0.55 8.43 7.86 2g3iA1 GLY 287 HA2 0.05 0.04 0.21 -0.51 4.01 3.79 2g3iA1 GLY 287 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 2g3iA1 SER 288 H 0.06 -0.07 -0.35 -0.55 8.46 7.55 2g3iA1 SER 288 HA 0.04 0.18 0.64 -0.75 4.49 4.60 2g3iA1 SER 288 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 2g3iA1 SER 288 HB3 0.01 0.06 0.03 -0.04 3.93 3.99 2g3iA1 LYS 289 H -0.08 0.16 0.20 -0.55 8.42 8.16 2g3iA1 LYS 289 HA -0.56 0.14 0.68 -0.75 4.32 3.83 2g3iA1 LYS 289 HB2 -0.24 -0.03 0.16 -0.04 1.87 1.72 2g3iA1 LYS 289 HB3 -0.43 0.05 0.07 -0.04 1.79 1.44 2g3iA1 LYS 289 HG2 -1.28 0.03 0.09 -0.04 1.46 0.26 2g3iA1 LYS 289 HG3 -0.22 -0.00 0.13 -0.04 1.46 1.32 2g3iA1 LYS 289 HD2 -0.28 -0.03 0.06 -0.04 1.69 1.40 2g3iA1 LYS 289 HD3 -0.79 0.00 0.02 -0.04 1.68 0.88 2g3iA1 LYS 289 HE2 -0.61 0.00 0.05 -0.04 2.99 2.39 2g3iA1 LYS 289 HE3 -0.18 -0.00 0.05 -0.04 2.99 2.81 2g3iA1 LYS 290 H -0.26 0.54 0.27 -0.55 8.42 8.41 2g3iA1 LYS 290 HA -0.06 0.15 0.72 -0.75 4.32 4.38 2g3iA1 LYS 290 HB2 -0.10 0.03 0.06 -0.04 1.87 1.81 2g3iA1 LYS 290 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.79 2g3iA1 LYS 290 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2g3iA1 LYS 290 HG3 -0.04 -0.04 -0.24 -0.04 1.46 1.09 2g3iA1 LYS 290 HD2 0.03 -0.11 -0.48 -0.04 1.69 1.09 2g3iA1 LYS 290 HD3 -0.02 0.09 -0.31 -0.04 1.68 1.40 2g3iA1 LYS 290 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2g3iA1 LYS 290 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 2g3iA1 ALA 291 H -0.03 0.19 0.17 -0.55 8.40 8.19 2g3iA1 ALA 291 HA -0.02 0.12 0.51 -0.75 4.34 4.20 2g3iA1 ALA 291 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2g3iA1 ALA 292 H -0.04 0.17 -0.14 -0.55 8.40 7.84 2g3iA1 ALA 292 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 2g3iA1 ALA 292 HB3 -0.17 0.08 -0.05 -0.04 1.41 1.23 2g3iA1 TYR 293 H -0.10 0.23 -0.30 -0.55 8.29 7.57 2g3iA1 TYR 293 HA -0.32 0.01 0.44 -0.75 4.56 3.94 2g3iA1 TYR 293 HB2 -0.54 0.15 0.27 -0.04 3.06 2.91 2g3iA1 TYR 293 HB3 -0.30 0.14 0.16 -0.04 2.98 2.94 2g3iA1 TYR 293 HD2 -0.43 -0.00 -0.16 -0.04 7.15 6.52 2g3iA1 TYR 293 HE2 -0.08 0.03 -0.00 -0.04 6.85 6.76 2g3iA1 THR 294 H 0.03 0.31 -0.12 -0.55 8.28 7.95 2g3iA1 THR 294 HA -0.00 0.07 0.42 -0.75 4.39 4.12 2g3iA1 THR 294 HB -0.01 0.08 0.17 -0.04 4.32 4.52 2g3iA1 THR 294 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 2g3iA1 ALA 295 H -0.06 0.35 -0.10 -0.55 8.40 8.04 2g3iA1 ALA 295 HA -0.05 0.04 0.38 -0.75 4.34 3.95 2g3iA1 ALA 295 HB3 -0.02 0.00 0.10 -0.04 1.41 1.44 2g3iA1 VAL 296 H -0.18 0.61 -0.15 -0.55 8.24 7.97 2g3iA1 VAL 296 HA -0.06 0.02 0.37 -0.75 4.13 3.71 2g3iA1 VAL 296 HB -0.41 0.10 0.15 -0.04 2.12 1.92 2g3iA1 VAL 296 HG13 -0.28 -0.01 -0.13 -0.04 0.97 0.51 2g3iA1 VAL 296 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.82 2g3iA1 LEU 297 H -0.39 0.59 -0.06 -0.55 8.37 7.97 2g3iA1 LEU 297 HA -0.29 0.01 0.34 -0.75 4.35 3.66 2g3iA1 LEU 297 HB2 -0.60 -0.02 0.06 -0.04 1.64 1.03 2g3iA1 LEU 297 HB3 -0.20 0.04 0.13 -0.04 1.64 1.56 2g3iA1 LEU 297 HG -0.10 0.04 -0.17 -0.04 1.64 1.37 2g3iA1 LEU 297 HD13 -0.16 -0.01 -0.24 -0.04 0.93 0.47 2g3iA1 LEU 297 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 2g3iA1 ASN 298 H -0.11 0.60 -0.13 -0.55 8.53 8.34 2g3iA1 ASN 298 HA -0.05 0.05 0.43 -0.75 4.76 4.43 2g3iA1 ASN 298 HB2 -0.05 0.04 0.11 -0.04 2.88 2.94 2g3iA1 ASN 298 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.68 2g3iA1 ASN 298 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 2g3iA1 ASN 298 HD22 -0.03 -0.05 -0.06 -0.04 7.74 7.57 2g3iA1 ALA 299 H -0.06 0.46 -0.17 -0.55 8.40 8.08 2g3iA1 ALA 299 HA -0.03 0.02 0.43 -0.75 4.34 4.01 2g3iA1 ALA 299 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 2g3iA1 LEU 300 H -0.07 0.54 -0.11 -0.55 8.37 8.19 2g3iA1 LEU 300 HA -0.01 0.05 0.32 -0.75 4.35 3.96 2g3iA1 LEU 300 HB2 -0.10 0.05 0.06 -0.04 1.64 1.61 2g3iA1 LEU 300 HB3 -0.03 0.02 -0.26 -0.04 1.64 1.33 2g3iA1 LEU 300 HG -0.06 0.11 0.02 -0.04 1.64 1.67 2g3iA1 LEU 300 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 2g3iA1 LEU 300 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2g3iA1 ASN 301 H -0.06 0.52 -0.15 -0.55 8.53 8.29 2g3iA1 ASN 301 HA -0.03 0.13 0.61 -0.75 4.76 4.71 2g3iA1 ASN 301 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 2g3iA1 ASN 301 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.68 2g3iA1 ASN 301 HD21 -0.04 0.47 0.17 -0.04 7.03 7.59 2g3iA1 ASN 301 HD22 -0.04 -0.10 -0.03 -0.04 7.74 7.52 2g3iA1 GLY 302 H -0.03 0.39 -0.31 -0.55 8.43 7.93 2g3iA1 GLY 302 HA2 -0.02 -0.01 0.52 -0.51 4.01 4.00 2g3iA1 GLY 302 HA3 -0.02 -0.06 0.31 -0.51 4.01 3.73 2g3iA1 GLY 303 H -0.02 0.30 -0.75 -0.55 8.43 7.42 2g3iA1 GLY 303 HA2 -0.01 0.10 0.04 -0.51 4.01 3.63 2g3iA1 GLY 303 HA3 -0.01 0.07 0.14 -0.51 4.01 3.69