============================================================================= 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 -13.143 89.088 45.817 -99.200 -91.000 PHE 16 1.000 -16.000 96.492 43.292 -99.200 -91.000 TYR 30 0.840 -13.659 103.691 56.633 -99.200 -91.000 PHE 38 1.000 -16.687 98.827 49.167 -99.200 -91.000 PHE 59 1.000 3.338 85.080 65.961 -99.200 -91.000 PHE 61 1.000 -2.177 86.879 65.863 -99.200 -91.000 TYR 68 0.840 -12.247 86.971 61.243 -99.200 -91.000 TRP 70 1.040 -16.851 97.135 60.592 -99.200 -91.000 TRP6 70 1.020 -16.934 97.024 58.231 -99.200 -91.000 HIS 81 0.900 -1.674 93.636 51.813 -99.200 -91.000 TRP 85 1.040 5.994 93.731 51.298 -99.200 -91.000 TRP6 85 1.020 4.543 95.246 52.356 -99.200 -91.000 HIS 86 0.900 10.394 95.005 49.511 -99.200 -91.000 TRP 92 1.040 11.289 90.949 65.486 -99.200 -91.000 TRP6 92 1.020 11.151 88.910 64.316 -99.200 -91.000 HIS 108 0.900 4.862 87.130 60.621 -99.200 -91.000 HIS 115 0.900 -5.351 84.854 66.338 -99.200 -91.000 TYR 116 0.840 -6.306 86.571 61.811 -99.200 -91.000 TRP 123 1.040 -3.831 83.918 54.968 -99.200 -91.000 TRP6 123 1.020 -3.189 85.834 56.169 -99.200 -91.000 PHE 130 1.000 9.498 88.135 40.257 -99.200 -91.000 TRP 150 1.040 12.538 84.621 48.762 -99.200 -91.000 TRP6 150 1.020 10.627 85.811 49.457 -99.200 -91.000 PHE 155 1.000 2.904 81.303 47.091 -99.200 -91.000 TYR 169 0.840 4.388 87.323 43.500 -99.200 -91.000 TYR 172 0.840 4.849 97.944 43.089 -99.200 -91.000 TRP 177 1.040 1.181 89.594 27.239 -99.200 -91.000 TRP6 177 1.020 1.356 87.811 28.806 -99.200 -91.000 TRP 179 1.040 7.179 96.612 33.418 -99.200 -91.000 TRP6 179 1.020 9.115 97.827 32.808 -99.200 -91.000 TYR 186 0.840 2.985 83.553 31.483 -99.200 -91.000 PHE 192 1.000 6.889 79.336 42.391 -99.200 -91.000 PHE 204 1.000 -2.451 89.803 37.605 -99.200 -91.000 HIS 207 0.900 -2.009 100.430 44.060 -99.200 -91.000 PHE 208 1.000 -4.719 99.552 35.971 -99.200 -91.000 TYR 214 0.840 -7.240 99.519 31.109 -99.200 -91.000 PHE 218 1.000 -5.751 94.096 34.614 -99.200 -91.000 PHE 225 1.000 0.529 86.213 35.274 -99.200 -91.000 TYR 247 0.840 -12.426 103.103 39.389 -99.200 -91.000 TRP 266 1.040 -4.669 99.635 49.035 -99.200 -91.000 TRP6 266 1.020 -4.996 97.471 49.945 -99.200 -91.000 TRP 274 1.040 -2.255 104.586 47.439 -99.200 -91.000 TRP6 274 1.020 -0.514 105.452 46.088 -99.200 -91.000 PHE 283 1.000 -19.058 105.113 47.608 -99.200 -91.000 TYR 293 0.840 -21.810 103.021 43.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3jA1 ALA 1 HA -0.01 -0.17 0.22 -0.75 4.34 3.63 2g3jA1 ALA 1 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 2g3jA1 GLU 2 H -0.02 0.01 -0.13 -0.55 8.60 7.92 2g3jA1 GLU 2 HA -0.02 0.13 0.21 -0.75 4.29 3.85 2g3jA1 GLU 2 HB2 -0.01 0.27 -0.17 -0.04 2.09 2.14 2g3jA1 GLU 2 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.92 2g3jA1 GLU 2 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.18 2g3jA1 GLU 2 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2g3jA1 SER 3 H -0.01 0.11 0.16 -0.55 8.46 8.17 2g3jA1 SER 3 HA 0.00 0.20 0.75 -0.75 4.49 4.69 2g3jA1 SER 3 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2g3jA1 SER 3 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2g3jA1 THR 4 H -0.01 0.03 0.03 -0.55 8.28 7.78 2g3jA1 THR 4 HA 0.05 0.19 0.85 -0.75 4.39 4.73 2g3jA1 THR 4 HB -0.04 0.03 0.17 -0.04 4.32 4.45 2g3jA1 THR 4 HG23 0.00 0.04 -0.11 -0.04 1.22 1.10 2g3jA1 LEU 5 H -0.11 0.17 0.20 -0.55 8.37 8.09 2g3jA1 LEU 5 HA -0.29 0.09 0.29 -0.75 4.35 3.68 2g3jA1 LEU 5 HB2 -0.38 0.14 0.15 -0.04 1.64 1.52 2g3jA1 LEU 5 HB3 -0.96 -0.00 0.00 -0.04 1.64 0.64 2g3jA1 LEU 5 HG -0.22 -0.03 0.09 -0.04 1.64 1.44 2g3jA1 LEU 5 HD13 -0.31 -0.01 -0.01 -0.04 0.93 0.56 2g3jA1 LEU 5 HD23 -0.83 0.02 -0.05 -0.04 0.89 -0.01 2g3jA1 GLY 6 H -0.05 0.78 0.22 -0.55 8.43 8.83 2g3jA1 GLY 6 HA2 0.20 -0.09 0.53 -0.51 4.01 4.13 2g3jA1 GLY 6 HA3 0.11 0.11 0.34 -0.51 4.01 4.06 2g3jA1 ALA 7 H 0.00 0.07 -0.30 -0.55 8.40 7.63 2g3jA1 ALA 7 HA 0.02 0.15 0.44 -0.75 4.34 4.20 2g3jA1 ALA 7 HB3 -0.00 0.00 -0.11 -0.04 1.41 1.25 2g3jA1 ALA 8 H -0.03 0.36 -0.25 -0.55 8.40 7.93 2g3jA1 ALA 8 HA -0.02 0.14 0.45 -0.75 4.34 4.16 2g3jA1 ALA 8 HB3 -0.07 0.00 -0.00 -0.04 1.41 1.30 2g3jA1 ALA 9 H 0.02 0.47 -0.07 -0.55 8.40 8.27 2g3jA1 ALA 9 HA 0.04 0.07 0.39 -0.75 4.34 4.09 2g3jA1 ALA 9 HB3 0.15 -0.03 -0.20 -0.04 1.41 1.28 2g3jA1 ALA 10 H 0.05 0.28 -0.43 -0.55 8.40 7.76 2g3jA1 ALA 10 HA 0.06 0.16 0.49 -0.75 4.34 4.29 2g3jA1 ALA 10 HB3 0.05 0.02 0.16 -0.04 1.41 1.59 2g3jA1 GLN 11 H 0.02 0.43 -0.12 -0.55 8.47 8.25 2g3jA1 GLN 11 HA 0.01 -0.04 0.50 -0.75 4.36 4.08 2g3jA1 GLN 11 HB2 0.00 0.27 0.16 -0.04 2.15 2.54 2g3jA1 GLN 11 HB3 0.00 -0.12 0.05 -0.04 2.02 1.91 2g3jA1 GLN 11 HG2 0.00 -0.10 0.11 -0.04 2.40 2.37 2g3jA1 GLN 11 HG3 0.00 0.21 0.24 -0.04 2.39 2.81 2g3jA1 GLN 11 HE21 -0.02 -0.20 0.01 -0.04 6.97 6.73 2g3jA1 GLN 11 HE22 -0.01 0.38 0.15 -0.04 7.69 8.17 2g3jA1 SER 12 H 0.02 0.39 -0.35 -0.55 8.46 7.97 2g3jA1 SER 12 HA 0.01 0.14 0.95 -0.75 4.49 4.83 2g3jA1 SER 12 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 2g3jA1 SER 12 HB3 0.00 0.04 0.07 -0.04 3.93 3.99 2g3jA1 GLY 13 H 0.02 0.52 -0.31 -0.55 8.43 8.12 2g3jA1 GLY 13 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2g3jA1 GLY 13 HA3 0.02 0.01 0.40 -0.51 4.01 3.94 2g3jA1 ARG 14 H 0.03 0.44 -0.10 -0.55 8.46 8.27 2g3jA1 ARG 14 HA 0.01 0.27 0.92 -0.75 4.34 4.79 2g3jA1 ARG 14 HB2 -0.00 -0.03 -0.05 -0.04 1.90 1.78 2g3jA1 ARG 14 HB3 -0.13 -0.15 0.15 -0.04 1.80 1.62 2g3jA1 ARG 14 HG2 -0.05 0.13 -0.08 -0.04 1.67 1.63 2g3jA1 ARG 14 HG3 -0.01 0.10 -0.25 -0.04 1.67 1.47 2g3jA1 ARG 14 HD2 -0.01 -0.07 -0.08 -0.04 3.22 3.01 2g3jA1 ARG 14 HD3 -0.06 -0.23 -0.18 -0.04 3.22 2.71 2g3jA1 TYR 15 H -0.30 0.30 0.32 -0.55 8.29 8.06 2g3jA1 TYR 15 HA 0.10 0.23 0.87 -0.75 4.56 5.00 2g3jA1 TYR 15 HB2 0.08 -0.08 -0.11 -0.04 3.06 2.91 2g3jA1 TYR 15 HB3 0.05 0.12 -0.11 -0.04 2.98 3.00 2g3jA1 TYR 15 HD2 0.03 0.06 -0.34 -0.04 7.15 6.85 2g3jA1 TYR 15 HE2 0.00 -0.01 -0.41 -0.04 6.85 6.39 2g3jA1 PHE 16 H 0.37 0.16 0.17 -0.55 8.34 8.48 2g3jA1 PHE 16 HA 0.23 0.31 0.85 -0.75 4.62 5.26 2g3jA1 PHE 16 HB2 0.08 0.12 -0.15 -0.04 3.15 3.16 2g3jA1 PHE 16 HB3 0.13 -0.10 -0.02 -0.04 3.06 3.03 2g3jA1 PHE 16 HD2 0.23 0.05 -0.12 -0.04 7.28 7.39 2g3jA1 PHE 16 HE2 0.22 -0.03 -0.05 -0.04 7.38 7.48 2g3jA1 PHE 16 HZ 0.17 -0.08 -0.08 -0.04 7.32 7.28 2g3jA1 GLY 17 H -0.06 0.82 0.45 -0.55 8.43 9.10 2g3jA1 GLY 17 HA2 0.27 0.15 0.82 -0.51 4.01 4.74 2g3jA1 GLY 17 HA3 0.13 -0.02 0.21 -0.51 4.01 3.83 2g3jA1 THR 18 H -0.08 0.68 0.36 -0.55 8.28 8.69 2g3jA1 THR 18 HA -0.17 0.32 0.67 -0.75 4.39 4.46 2g3jA1 THR 18 HB -1.75 0.05 -0.06 -0.04 4.32 2.52 2g3jA1 THR 18 HG23 -0.52 0.00 -0.15 -0.04 1.22 0.51 2g3jA1 ALA 19 H -0.24 0.18 0.27 -0.55 8.40 8.07 2g3jA1 ALA 19 HA -0.36 0.20 0.76 -0.75 4.34 4.19 2g3jA1 ALA 19 HB3 -1.10 -0.02 -0.01 -0.04 1.41 0.23 2g3jA1 ILE 20 H -0.24 0.77 0.39 -0.55 8.25 8.61 2g3jA1 ILE 20 HA -0.15 0.13 0.89 -0.75 4.18 4.30 2g3jA1 ILE 20 HB -0.13 0.03 0.06 -0.04 1.89 1.82 2g3jA1 ILE 20 HG12 -0.20 -0.01 -0.43 -0.04 1.49 0.81 2g3jA1 ILE 20 HG13 -0.11 0.09 -0.13 -0.04 1.21 1.01 2g3jA1 ILE 20 HG23 -0.26 -0.02 -0.27 -0.04 0.93 0.34 2g3jA1 ILE 20 HD13 -0.51 0.02 -0.11 -0.04 0.88 0.24 2g3jA1 ALA 21 H -0.06 0.26 0.10 -0.55 8.40 8.16 2g3jA1 ALA 21 HA -0.10 0.03 0.89 -0.75 4.34 4.41 2g3jA1 ALA 21 HB3 -0.15 0.04 0.06 -0.04 1.41 1.31 2g3jA1 SER 22 H -0.06 0.15 0.11 -0.55 8.46 8.11 2g3jA1 SER 22 HA -0.10 0.14 0.33 -0.75 4.49 4.11 2g3jA1 SER 22 HB2 -0.01 0.09 0.04 -0.04 3.95 4.02 2g3jA1 SER 22 HB3 0.00 0.10 0.11 -0.04 3.93 4.10 2g3jA1 GLY 23 H -0.08 0.05 -0.20 -0.55 8.43 7.65 2g3jA1 GLY 23 HA2 -0.08 0.10 0.33 -0.51 4.01 3.86 2g3jA1 GLY 23 HA3 -0.09 0.04 0.24 -0.51 4.01 3.69 2g3jA1 LYS 24 H -0.27 0.44 -0.52 -0.55 8.42 7.51 2g3jA1 LYS 24 HA -0.31 0.18 0.84 -0.75 4.32 4.27 2g3jA1 LYS 24 HB2 -1.27 0.09 0.05 -0.04 1.87 0.70 2g3jA1 LYS 24 HB3 -1.19 -0.05 0.14 -0.04 1.79 0.65 2g3jA1 LYS 24 HG2 -0.33 0.07 -0.21 -0.04 1.46 0.95 2g3jA1 LYS 24 HG3 -0.37 -0.07 -0.08 -0.04 1.46 0.90 2g3jA1 LYS 24 HD2 -0.58 -0.05 0.03 -0.04 1.69 1.05 2g3jA1 LYS 24 HD3 -0.41 0.01 -0.01 -0.04 1.68 1.23 2g3jA1 LYS 24 HE2 -0.17 -0.06 -0.03 -0.04 2.99 2.69 2g3jA1 LYS 24 HE3 -0.12 0.04 0.05 -0.04 2.99 2.92 2g3jA1 LEU 25 H -0.19 0.53 0.03 -0.55 8.37 8.19 2g3jA1 LEU 25 HA -0.12 0.07 0.40 -0.75 4.35 3.94 2g3jA1 LEU 25 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 2g3jA1 LEU 25 HB3 -0.11 0.04 0.10 -0.04 1.64 1.63 2g3jA1 LEU 25 HG -0.23 -0.04 0.08 -0.04 1.64 1.42 2g3jA1 LEU 25 HD13 -0.13 0.00 -0.04 -0.04 0.93 0.71 2g3jA1 LEU 25 HD23 -0.83 -0.01 -0.08 -0.04 0.89 -0.07 2g3jA1 GLY 26 H -0.08 0.11 -0.42 -0.55 8.43 7.49 2g3jA1 GLY 26 HA2 0.01 0.18 0.67 -0.51 4.01 4.35 2g3jA1 GLY 26 HA3 -0.02 0.01 0.27 -0.51 4.01 3.75 2g3jA1 ASP 27 H -0.05 0.44 -0.37 -0.55 8.40 7.88 2g3jA1 ASP 27 HA -0.01 0.12 0.78 -0.75 4.63 4.76 2g3jA1 ASP 27 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 2g3jA1 ASP 27 HB3 -0.08 0.19 0.25 -0.04 2.70 3.02 2g3jA1 SER 28 H 0.03 0.23 0.12 -0.55 8.46 8.29 2g3jA1 SER 28 HA 0.07 0.14 0.18 -0.75 4.49 4.13 2g3jA1 SER 28 HB2 0.04 0.06 0.06 -0.04 3.95 4.08 2g3jA1 SER 28 HB3 0.04 0.08 0.06 -0.04 3.93 4.07 2g3jA1 ALA 29 H 0.04 0.06 -0.16 -0.55 8.40 7.79 2g3jA1 ALA 29 HA 0.02 0.13 0.49 -0.75 4.34 4.23 2g3jA1 ALA 29 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2g3jA1 TYR 30 H 0.13 0.10 -0.26 -0.55 8.29 7.71 2g3jA1 TYR 30 HA -0.08 0.02 0.44 -0.75 4.56 4.19 2g3jA1 TYR 30 HB2 -0.08 -0.07 0.11 -0.04 3.06 2.97 2g3jA1 TYR 30 HB3 -0.09 0.30 0.20 -0.04 2.98 3.34 2g3jA1 TYR 30 HD2 -0.18 0.04 -0.11 -0.04 7.15 6.86 2g3jA1 TYR 30 HE2 -0.30 -0.06 -0.03 -0.04 6.85 6.42 2g3jA1 THR 31 H 0.13 0.44 -0.07 -0.55 8.28 8.23 2g3jA1 THR 31 HA -0.00 0.01 0.36 -0.75 4.39 4.00 2g3jA1 THR 31 HB 0.41 0.05 0.00 -0.04 4.32 4.73 2g3jA1 THR 31 HG23 0.02 0.03 0.03 -0.04 1.22 1.25 2g3jA1 THR 32 H 0.05 0.39 -0.30 -0.55 8.28 7.87 2g3jA1 THR 32 HA 0.06 0.10 0.57 -0.75 4.39 4.37 2g3jA1 THR 32 HB 0.01 0.01 0.21 -0.04 4.32 4.51 2g3jA1 THR 32 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.08 2g3jA1 ILE 33 H -0.07 0.38 -0.03 -0.55 8.25 7.97 2g3jA1 ILE 33 HA -0.13 0.05 0.48 -0.75 4.18 3.83 2g3jA1 ILE 33 HB -0.29 0.04 0.15 -0.04 1.89 1.74 2g3jA1 ILE 33 HG12 -0.28 0.02 0.09 -0.04 1.49 1.27 2g3jA1 ILE 33 HG13 -0.13 -0.00 0.15 -0.04 1.21 1.18 2g3jA1 ILE 33 HG23 -0.94 -0.01 -0.11 -0.04 0.93 -0.17 2g3jA1 ILE 33 HD13 -0.21 -0.01 0.04 -0.04 0.88 0.66 2g3jA1 ALA 34 H -0.13 0.55 -0.05 -0.55 8.40 8.23 2g3jA1 ALA 34 HA 0.34 -0.05 0.31 -0.75 4.34 4.19 2g3jA1 ALA 34 HB3 -0.21 -0.02 0.04 -0.04 1.41 1.18 2g3jA1 SER 35 H 0.28 0.46 -0.24 -0.55 8.46 8.41 2g3jA1 SER 35 HA 0.14 0.07 0.36 -0.75 4.49 4.30 2g3jA1 SER 35 HB2 0.27 0.02 0.19 -0.04 3.95 4.39 2g3jA1 SER 35 HB3 0.09 0.01 0.17 -0.04 3.93 4.15 2g3jA1 ARG 36 H 0.05 0.42 -0.21 -0.55 8.46 8.16 2g3jA1 ARG 36 HA -0.00 0.04 0.42 -0.75 4.34 4.04 2g3jA1 ARG 36 HB2 -0.00 0.02 0.15 -0.04 1.90 2.02 2g3jA1 ARG 36 HB3 -0.03 0.01 0.22 -0.04 1.80 1.97 2g3jA1 ARG 36 HG2 -0.02 -0.06 -0.22 -0.04 1.67 1.33 2g3jA1 ARG 36 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2g3jA1 ARG 36 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2g3jA1 ARG 36 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2g3jA1 GLU 37 H -0.05 0.57 -0.03 -0.55 8.60 8.55 2g3jA1 GLU 37 HA -0.13 -0.02 0.46 -0.75 4.29 3.85 2g3jA1 GLU 37 HB2 -1.00 0.09 0.07 -0.04 2.09 1.20 2g3jA1 GLU 37 HB3 -0.54 -0.18 0.08 -0.04 1.99 1.30 2g3jA1 GLU 37 HG2 -0.12 0.15 0.10 -0.04 2.34 2.43 2g3jA1 GLU 37 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 2g3jA1 PHE 38 H 0.15 0.52 0.04 -0.55 8.34 8.50 2g3jA1 PHE 38 HA 0.20 0.11 0.83 -0.75 4.62 5.00 2g3jA1 PHE 38 HB2 0.12 0.12 0.09 -0.04 3.15 3.44 2g3jA1 PHE 38 HB3 0.16 -0.03 0.18 -0.04 3.06 3.33 2g3jA1 PHE 38 HD2 0.22 0.21 -0.13 -0.04 7.28 7.53 2g3jA1 PHE 38 HE2 0.16 -0.04 -0.11 -0.04 7.38 7.34 2g3jA1 PHE 38 HZ 0.19 -0.05 -0.03 -0.04 7.32 7.39 2g3jA1 ASN 39 H 0.27 0.25 0.33 -0.55 8.53 8.83 2g3jA1 ASN 39 HA 0.09 0.35 0.85 -0.75 4.76 5.29 2g3jA1 ASN 39 HB2 0.07 0.06 0.26 -0.04 2.88 3.22 2g3jA1 ASN 39 HB3 0.08 0.05 0.04 -0.04 2.79 2.93 2g3jA1 ASN 39 HD21 0.15 0.16 0.17 -0.04 7.03 7.47 2g3jA1 ASN 39 HD22 0.09 0.05 -0.02 -0.04 7.74 7.82 2g3jA1 MET 40 H 0.20 0.21 0.04 -0.55 8.47 8.37 2g3jA1 MET 40 HA -0.05 0.26 0.63 -0.75 4.52 4.60 2g3jA1 MET 40 HB2 -0.22 0.10 -0.29 -0.04 2.15 1.70 2g3jA1 MET 40 HB3 -0.02 -0.13 -0.22 -0.04 2.03 1.62 2g3jA1 MET 40 HG2 -0.79 -0.03 -0.29 -0.04 2.63 1.48 2g3jA1 MET 40 HG3 -0.21 -0.03 -0.37 -0.04 2.56 1.91 2g3jA1 MET 40 HE3 -0.67 0.01 -0.19 -0.04 2.10 1.21 2g3jA1 VAL 41 H -0.06 0.62 0.23 -0.55 8.24 8.49 2g3jA1 VAL 41 HA -0.03 0.27 1.07 -0.75 4.13 4.69 2g3jA1 VAL 41 HB 0.04 0.10 0.03 -0.04 2.12 2.25 2g3jA1 VAL 41 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 2g3jA1 VAL 41 HG23 0.24 -0.01 -0.27 -0.04 0.95 0.87 2g3jA1 THR 42 H -0.07 0.63 0.38 -0.55 8.28 8.67 2g3jA1 THR 42 HA -0.05 0.33 0.89 -0.75 4.39 4.81 2g3jA1 THR 42 HB 0.03 -0.11 -0.04 -0.04 4.32 4.16 2g3jA1 THR 42 HG23 0.11 0.06 -0.16 -0.04 1.22 1.19 2g3jA1 ALA 43 H -0.00 0.29 0.14 -0.55 8.40 8.28 2g3jA1 ALA 43 HA -0.06 0.20 0.87 -0.75 4.34 4.59 2g3jA1 ALA 43 HB3 0.05 -0.02 0.12 -0.04 1.41 1.51 2g3jA1 GLU 44 H -0.16 0.67 0.27 -0.55 8.60 8.84 2g3jA1 GLU 44 HA -0.27 0.12 0.25 -0.75 4.29 3.62 2g3jA1 GLU 44 HB2 -0.46 -0.02 -0.16 -0.04 2.09 1.41 2g3jA1 GLU 44 HB3 -0.16 -0.07 -0.03 -0.04 1.99 1.68 2g3jA1 GLU 44 HG2 -0.05 0.00 -0.10 -0.04 2.34 2.15 2g3jA1 GLU 44 HG3 -0.53 0.02 0.00 -0.04 2.34 1.79 2g3jA1 ASN 45 H 0.05 -0.15 -0.09 -0.55 8.53 7.80 2g3jA1 ASN 45 HA 0.22 0.26 0.86 -0.75 4.76 5.33 2g3jA1 ASN 45 HB2 0.06 -0.06 -0.02 -0.04 2.88 2.82 2g3jA1 ASN 45 HB3 0.10 0.03 0.01 -0.04 2.79 2.89 2g3jA1 ASN 45 HD21 0.03 0.06 -0.12 -0.04 7.03 6.96 2g3jA1 ASN 45 HD22 0.01 -0.07 -0.08 -0.04 7.74 7.56 2g3jA1 GLU 46 H 0.10 -0.05 0.04 -0.55 8.60 8.15 2g3jA1 GLU 46 HA 0.12 0.12 0.10 -0.75 4.29 3.88 2g3jA1 GLU 46 HB2 0.11 0.06 -0.01 -0.04 2.09 2.21 2g3jA1 GLU 46 HB3 0.14 -0.03 -0.27 -0.04 1.99 1.79 2g3jA1 GLU 46 HG2 0.06 0.15 -0.09 -0.04 2.34 2.43 2g3jA1 GLU 46 HG3 0.07 0.04 -0.04 -0.04 2.34 2.37 2g3jA1 MET 47 H 0.20 0.10 -0.29 -0.55 8.47 7.93 2g3jA1 MET 47 HA 0.31 0.22 0.80 -0.75 4.52 5.09 2g3jA1 MET 47 HB2 0.26 0.19 -0.07 -0.04 2.15 2.49 2g3jA1 MET 47 HB3 0.43 0.02 -0.01 -0.04 2.03 2.44 2g3jA1 MET 47 HG2 0.21 0.07 -0.24 -0.04 2.63 2.63 2g3jA1 MET 47 HG3 0.12 -0.15 -0.11 -0.04 2.56 2.37 2g3jA1 MET 47 HE3 -0.14 -0.01 -0.07 -0.04 2.10 1.84 2g3jA1 LYS 48 H 0.21 0.22 -0.10 -0.55 8.42 8.20 2g3jA1 LYS 48 HA 0.22 0.07 0.52 -0.75 4.32 4.37 2g3jA1 LYS 48 HB2 0.18 0.08 0.14 -0.04 1.87 2.23 2g3jA1 LYS 48 HB3 0.24 -0.05 0.15 -0.04 1.79 2.09 2g3jA1 LYS 48 HG2 0.32 -0.01 -0.02 -0.04 1.46 1.71 2g3jA1 LYS 48 HG3 0.26 -0.03 0.00 -0.04 1.46 1.66 2g3jA1 LYS 48 HD2 0.24 -0.02 0.13 -0.04 1.69 2.00 2g3jA1 LYS 48 HD3 0.38 -0.06 0.04 -0.04 1.68 1.99 2g3jA1 LYS 48 HE2 0.54 -0.07 -0.03 -0.04 2.99 3.39 2g3jA1 LYS 48 HE3 0.42 0.25 0.12 -0.04 2.99 3.74 2g3jA1 ILE 49 H 0.16 0.16 0.18 -0.55 8.25 8.20 2g3jA1 ILE 49 HA 0.13 0.16 0.33 -0.75 4.18 4.04 2g3jA1 ILE 49 HB -0.13 0.12 0.14 -0.04 1.89 1.97 2g3jA1 ILE 49 HG12 -0.32 0.16 0.03 -0.04 1.49 1.32 2g3jA1 ILE 49 HG13 0.07 -0.02 0.03 -0.04 1.21 1.25 2g3jA1 ILE 49 HG23 -0.54 -0.01 -0.07 -0.04 0.93 0.27 2g3jA1 ILE 49 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.66 2g3jA1 ASP 50 H -0.01 0.35 -0.00 -0.55 8.40 8.19 2g3jA1 ASP 50 HA -0.01 0.12 0.35 -0.75 4.63 4.34 2g3jA1 ASP 50 HB2 -0.03 -0.02 -0.05 -0.04 2.71 2.57 2g3jA1 ASP 50 HB3 -0.11 -0.02 -0.32 -0.04 2.70 2.22 2g3jA1 ALA 51 H 0.11 0.20 -0.61 -0.55 8.40 7.55 2g3jA1 ALA 51 HA 0.06 0.09 0.70 -0.75 4.34 4.43 2g3jA1 ALA 51 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.43 2g3jA1 THR 52 H 0.17 0.25 -0.17 -0.55 8.28 7.98 2g3jA1 THR 52 HA -0.05 0.38 0.97 -0.75 4.39 4.94 2g3jA1 THR 52 HB 0.19 -0.07 0.01 -0.04 4.32 4.41 2g3jA1 THR 52 HG23 0.33 -0.01 -0.04 -0.04 1.22 1.46 2g3jA1 GLU 53 H 0.19 0.54 0.04 -0.55 8.60 8.82 2g3jA1 GLU 53 HA -0.20 0.29 0.75 -0.75 4.29 4.37 2g3jA1 GLU 53 HB2 0.05 0.01 -0.12 -0.04 2.09 1.99 2g3jA1 GLU 53 HB3 0.40 -0.02 0.14 -0.04 1.99 2.47 2g3jA1 GLU 53 HG2 0.09 -0.08 -0.16 -0.04 2.34 2.15 2g3jA1 GLU 53 HG3 -0.77 0.13 -0.12 -0.04 2.34 1.55 2g3jA1 PRO 54 HA 0.18 -0.02 0.46 -0.51 4.44 4.56 2g3jA1 PRO 54 HB2 0.05 -0.05 -0.00 -0.04 2.28 2.24 2g3jA1 PRO 54 HB3 0.05 0.16 0.14 -0.04 2.02 2.33 2g3jA1 PRO 54 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.94 2g3jA1 PRO 54 HG3 0.02 0.10 -0.05 -0.04 2.03 2.06 2g3jA1 PRO 54 HD2 -0.06 0.23 -0.00 -0.04 3.68 3.80 2g3jA1 PRO 54 HD3 -0.02 0.09 -0.54 -0.04 3.65 3.14 2g3jA1 GLN 55 H -0.04 0.35 -0.19 -0.55 8.47 8.04 2g3jA1 GLN 55 HA -0.14 0.09 0.91 -0.75 4.36 4.46 2g3jA1 GLN 55 HB2 -0.07 -0.01 -0.07 -0.04 2.15 1.96 2g3jA1 GLN 55 HB3 -0.15 0.07 0.03 -0.04 2.02 1.92 2g3jA1 GLN 55 HG2 -0.29 0.14 -0.38 -0.04 2.40 1.83 2g3jA1 GLN 55 HG3 -0.18 -0.06 0.01 -0.04 2.39 2.12 2g3jA1 GLN 55 HE21 -0.08 -0.01 -0.04 -0.04 6.97 6.79 2g3jA1 GLN 55 HE22 -0.13 0.03 -0.05 -0.04 7.69 7.49 2g3jA1 ARG 56 H -1.13 0.09 0.07 -0.55 8.46 6.94 2g3jA1 ARG 56 HA -2.12 0.02 0.23 -0.75 4.34 1.71 2g3jA1 ARG 56 HB2 -1.46 -0.05 0.09 -0.04 1.90 0.44 2g3jA1 ARG 56 HB3 -0.65 0.01 0.14 -0.04 1.80 1.26 2g3jA1 ARG 56 HG2 -0.52 0.06 -0.25 -0.04 1.67 0.92 2g3jA1 ARG 56 HG3 -1.09 -0.01 -0.02 -0.04 1.67 0.50 2g3jA1 ARG 56 HD2 -0.17 -0.02 -0.04 -0.04 3.22 2.95 2g3jA1 ARG 56 HD3 -0.23 0.01 -0.04 -0.04 3.22 2.92 2g3jA1 GLY 57 H -0.63 0.13 0.16 -0.55 8.43 7.54 2g3jA1 GLY 57 HA2 -0.22 -0.01 0.33 -0.51 4.01 3.61 2g3jA1 GLY 57 HA3 -0.24 0.10 0.45 -0.51 4.01 3.81 2g3jA1 GLN 58 H -0.39 0.60 -0.29 -0.55 8.47 7.84 2g3jA1 GLN 58 HA -0.07 0.15 0.98 -0.75 4.36 4.67 2g3jA1 GLN 58 HB2 -0.15 -0.08 0.01 -0.04 2.15 1.88 2g3jA1 GLN 58 HB3 -0.08 0.03 -0.01 -0.04 2.02 1.93 2g3jA1 GLN 58 HG2 -0.17 0.05 -0.24 -0.04 2.40 2.01 2g3jA1 GLN 58 HG3 -0.10 -0.05 -0.08 -0.04 2.39 2.12 2g3jA1 GLN 58 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 2g3jA1 GLN 58 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.55 2g3jA1 PHE 59 H 0.15 0.13 0.15 -0.55 8.34 8.22 2g3jA1 PHE 59 HA -0.22 0.37 0.82 -0.75 4.62 4.84 2g3jA1 PHE 59 HB2 -0.13 -0.05 0.06 -0.04 3.15 3.00 2g3jA1 PHE 59 HB3 -1.01 0.01 0.05 -0.04 3.06 2.06 2g3jA1 PHE 59 HD2 -0.12 0.04 -0.08 -0.04 7.28 7.08 2g3jA1 PHE 59 HE2 -0.13 0.03 -0.06 -0.04 7.38 7.18 2g3jA1 PHE 59 HZ 0.01 0.04 -0.10 -0.04 7.32 7.23 2g3jA1 ASN 60 H -0.43 0.63 0.25 -0.55 8.53 8.43 2g3jA1 ASN 60 HA -0.13 0.04 0.81 -0.75 4.76 4.72 2g3jA1 ASN 60 HB2 -0.08 0.05 -0.15 -0.04 2.88 2.66 2g3jA1 ASN 60 HB3 -0.08 0.17 0.13 -0.04 2.79 2.96 2g3jA1 ASN 60 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 2g3jA1 ASN 60 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 2g3jA1 PHE 61 H 0.00 0.18 0.14 -0.55 8.34 8.11 2g3jA1 PHE 61 HA 0.10 0.29 0.99 -0.75 4.62 5.25 2g3jA1 PHE 61 HB2 -0.22 0.05 0.07 -0.04 3.15 3.00 2g3jA1 PHE 61 HB3 -0.03 -0.02 0.15 -0.04 3.06 3.12 2g3jA1 PHE 61 HD2 -0.16 -0.02 -0.02 -0.04 7.28 7.03 2g3jA1 PHE 61 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.20 2g3jA1 PHE 61 HZ -0.45 0.07 -0.21 -0.04 7.32 6.69 2g3jA1 SER 62 H 0.10 0.15 -0.05 -0.55 8.46 8.12 2g3jA1 SER 62 HA 0.15 0.12 0.23 -0.75 4.49 4.23 2g3jA1 SER 62 HB2 0.07 -0.03 0.14 -0.04 3.95 4.09 2g3jA1 SER 62 HB3 0.08 0.05 -0.05 -0.04 3.93 3.96 2g3jA1 ALA 63 H 0.10 0.18 0.02 -0.55 8.40 8.16 2g3jA1 ALA 63 HA 0.09 0.08 0.52 -0.75 4.34 4.28 2g3jA1 ALA 63 HB3 0.08 0.02 0.09 -0.04 1.41 1.55 2g3jA1 GLY 64 H 0.21 0.18 -0.27 -0.55 8.43 8.00 2g3jA1 GLY 64 HA2 0.22 -0.07 0.36 -0.51 4.01 4.01 2g3jA1 GLY 64 HA3 0.39 0.19 0.25 -0.51 4.01 4.34 2g3jA1 ASP 65 H 0.32 0.80 -0.03 -0.55 8.40 8.94 2g3jA1 ASP 65 HA 0.43 0.02 0.28 -0.75 4.63 4.61 2g3jA1 ASP 65 HB2 0.23 0.05 0.09 -0.04 2.71 3.04 2g3jA1 ASP 65 HB3 0.25 -0.02 0.04 -0.04 2.70 2.92 2g3jA1 ARG 66 H 0.18 0.35 -0.31 -0.55 8.46 8.13 2g3jA1 ARG 66 HA 0.15 0.08 0.44 -0.75 4.34 4.26 2g3jA1 ARG 66 HB2 0.11 0.04 0.10 -0.04 1.90 2.10 2g3jA1 ARG 66 HB3 0.10 0.04 0.20 -0.04 1.80 2.10 2g3jA1 ARG 66 HG2 0.06 -0.06 -0.12 -0.04 1.67 1.51 2g3jA1 ARG 66 HG3 0.11 0.02 0.05 -0.04 1.67 1.81 2g3jA1 ARG 66 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 2g3jA1 ARG 66 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.10 2g3jA1 VAL 67 H 0.15 0.43 -0.15 -0.55 8.24 8.13 2g3jA1 VAL 67 HA 0.12 0.03 0.50 -0.75 4.13 4.03 2g3jA1 VAL 67 HB 0.10 0.17 0.15 -0.04 2.12 2.51 2g3jA1 VAL 67 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 2g3jA1 VAL 67 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 2g3jA1 TYR 68 H 0.26 0.58 0.02 -0.55 8.29 8.60 2g3jA1 TYR 68 HA 0.03 0.02 0.31 -0.75 4.56 4.17 2g3jA1 TYR 68 HB2 0.03 -0.03 0.01 -0.04 3.06 3.03 2g3jA1 TYR 68 HB3 0.21 -0.01 0.07 -0.04 2.98 3.21 2g3jA1 TYR 68 HD2 0.02 -0.04 -0.10 -0.04 7.15 7.00 2g3jA1 TYR 68 HE2 0.01 0.12 -0.01 -0.04 6.85 6.94 2g3jA1 ASN 69 H 0.21 0.68 -0.22 -0.55 8.53 8.66 2g3jA1 ASN 69 HA -0.13 0.05 0.39 -0.75 4.76 4.31 2g3jA1 ASN 69 HB2 0.14 0.05 0.13 -0.04 2.88 3.15 2g3jA1 ASN 69 HB3 0.07 -0.05 0.00 -0.04 2.79 2.77 2g3jA1 ASN 69 HD21 0.18 -0.08 -0.03 -0.04 7.03 7.06 2g3jA1 ASN 69 HD22 0.15 -0.06 -0.09 -0.04 7.74 7.70 2g3jA1 TRP 70 H 0.24 0.43 -0.22 -0.55 7.97 7.87 2g3jA1 TRP 70 HA -0.03 0.02 0.43 -0.75 4.62 4.29 2g3jA1 TRP 70 HB2 0.01 0.03 0.13 -0.04 3.23 3.35 2g3jA1 TRP 70 HB3 -0.01 0.02 0.10 -0.04 3.23 3.30 2g3jA1 TRP 70 HD1 0.01 -0.01 0.01 -0.04 7.22 7.19 2g3jA1 TRP 70 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.15 2g3jA1 TRP 70 HE3 -0.05 0.05 -0.35 -0.04 7.59 7.20 2g3jA1 TRP 70 HZ2 -0.03 0.05 0.04 -0.04 7.44 7.46 2g3jA1 TRP 70 HZ3 -0.05 0.02 -0.20 -0.04 7.13 6.86 2g3jA1 TRP 70 HH2 -0.04 -0.02 -0.36 -0.04 7.19 6.73 2g3jA1 ALA 71 H 0.16 0.48 -0.25 -0.55 8.40 8.25 2g3jA1 ALA 71 HA -0.04 0.01 0.28 -0.75 4.34 3.83 2g3jA1 ALA 71 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 2g3jA1 VAL 72 H -0.34 0.47 -0.07 -0.55 8.24 7.76 2g3jA1 VAL 72 HA -0.21 0.17 0.42 -0.75 4.13 3.76 2g3jA1 VAL 72 HB -0.40 0.03 0.15 -0.04 2.12 1.87 2g3jA1 VAL 72 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 2g3jA1 VAL 72 HG23 -0.51 0.00 0.04 -0.04 0.95 0.44 2g3jA1 GLN 73 H -0.22 0.51 -0.15 -0.55 8.47 8.07 2g3jA1 GLN 73 HA -0.15 0.01 0.47 -0.75 4.36 3.94 2g3jA1 GLN 73 HB2 -0.22 0.15 0.16 -0.04 2.15 2.20 2g3jA1 GLN 73 HB3 -0.20 -0.07 0.01 -0.04 2.02 1.72 2g3jA1 GLN 73 HG2 -0.07 -0.06 0.05 -0.04 2.40 2.27 2g3jA1 GLN 73 HG3 -0.08 -0.03 0.05 -0.04 2.39 2.28 2g3jA1 GLN 73 HE21 0.03 -0.09 -0.04 -0.04 6.97 6.83 2g3jA1 GLN 73 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 2g3jA1 ASN 74 H -0.46 0.37 -0.46 -0.55 8.53 7.44 2g3jA1 ASN 74 HA -0.29 0.12 0.86 -0.75 4.76 4.69 2g3jA1 ASN 74 HB2 -1.07 0.06 0.10 -0.04 2.88 1.94 2g3jA1 ASN 74 HB3 -0.50 -0.01 0.21 -0.04 2.79 2.45 2g3jA1 ASN 74 HD21 -0.71 -0.14 -0.09 -0.04 7.03 6.05 2g3jA1 ASN 74 HD22 -0.91 0.32 -0.05 -0.04 7.74 7.06 2g3jA1 GLY 75 H -0.20 0.36 -0.25 -0.55 8.43 7.80 2g3jA1 GLY 75 HA2 -0.10 0.02 0.29 -0.51 4.01 3.71 2g3jA1 GLY 75 HA3 -0.09 -0.01 0.23 -0.51 4.01 3.63 2g3jA1 LYS 76 H -0.15 0.47 -0.10 -0.55 8.42 8.09 2g3jA1 LYS 76 HA -0.02 0.23 0.87 -0.75 4.32 4.64 2g3jA1 LYS 76 HB2 -0.03 -0.10 -0.18 -0.04 1.87 1.52 2g3jA1 LYS 76 HB3 0.01 -0.11 -0.47 -0.04 1.79 1.18 2g3jA1 LYS 76 HG2 0.12 -0.19 -0.43 -0.04 1.46 0.93 2g3jA1 LYS 76 HG3 0.02 0.15 -0.15 -0.04 1.46 1.43 2g3jA1 LYS 76 HD2 -0.22 0.08 -0.30 -0.04 1.69 1.21 2g3jA1 LYS 76 HD3 -0.03 -0.20 -0.14 -0.04 1.68 1.26 2g3jA1 LYS 76 HE2 -0.23 -0.19 -0.04 -0.04 2.99 2.49 2g3jA1 LYS 76 HE3 0.23 -0.11 -0.09 -0.04 2.99 2.97 2g3jA1 GLN 77 H -0.04 0.44 0.21 -0.55 8.47 8.53 2g3jA1 GLN 77 HA -0.05 0.18 0.68 -0.75 4.36 4.41 2g3jA1 GLN 77 HB2 -0.11 -0.02 0.09 -0.04 2.15 2.06 2g3jA1 GLN 77 HB3 -0.08 -0.11 0.13 -0.04 2.02 1.92 2g3jA1 GLN 77 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.38 2g3jA1 GLN 77 HG3 -0.02 0.10 0.04 -0.04 2.39 2.47 2g3jA1 GLN 77 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 2g3jA1 GLN 77 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2g3jA1 VAL 78 H -0.08 0.19 0.22 -0.55 8.24 8.03 2g3jA1 VAL 78 HA -0.10 0.30 1.11 -0.75 4.13 4.69 2g3jA1 VAL 78 HB 0.00 0.10 0.11 -0.04 2.12 2.30 2g3jA1 VAL 78 HG13 -0.19 -0.03 -0.27 -0.04 0.97 0.43 2g3jA1 VAL 78 HG23 -0.00 0.00 -0.19 -0.04 0.95 0.72 2g3jA1 ARG 79 H -0.14 0.56 0.26 -0.55 8.46 8.58 2g3jA1 ARG 79 HA -0.25 0.18 0.95 -0.75 4.34 4.46 2g3jA1 ARG 79 HB2 -0.08 -0.09 -0.03 -0.04 1.90 1.66 2g3jA1 ARG 79 HB3 -0.09 0.03 -0.15 -0.04 1.80 1.54 2g3jA1 ARG 79 HG2 -0.17 0.05 -0.17 -0.04 1.67 1.33 2g3jA1 ARG 79 HG3 -0.18 -0.02 -0.26 -0.04 1.67 1.17 2g3jA1 ARG 79 HD2 -0.01 0.02 -0.27 -0.04 3.22 2.92 2g3jA1 ARG 79 HD3 0.00 -0.04 -0.23 -0.04 3.22 2.92 2g3jA1 GLY 80 H -0.70 0.76 0.28 -0.55 8.43 8.22 2g3jA1 GLY 80 HA2 -0.64 0.04 0.69 -0.51 4.01 3.59 2g3jA1 GLY 80 HA3 -2.29 0.07 0.27 -0.51 4.01 1.55 2g3jA1 HIS 81 H 0.13 0.23 0.00 -0.55 8.41 8.22 2g3jA1 HIS 81 HA 0.12 0.05 0.67 -0.75 4.63 4.71 2g3jA1 HIS 81 HB2 0.05 0.03 -0.33 -0.04 3.26 2.97 2g3jA1 HIS 81 HB3 0.10 0.03 0.04 -0.04 3.20 3.33 2g3jA1 HIS 81 HD2 0.20 0.04 -0.19 -0.04 6.97 6.98 2g3jA1 HIS 81 HE1 -0.41 -0.08 -0.14 -0.04 7.75 7.08 2g3jA1 THR 82 H 0.12 0.39 -0.12 -0.55 8.28 8.13 2g3jA1 THR 82 HA 0.22 0.16 0.24 -0.75 4.39 4.26 2g3jA1 THR 82 HB -0.52 -0.06 0.00 -0.04 4.32 3.69 2g3jA1 THR 82 HG23 -0.62 -0.01 -0.22 -0.04 1.22 0.33 2g3jA1 LEU 83 H 0.06 0.52 0.17 -0.55 8.37 8.57 2g3jA1 LEU 83 HA 0.14 0.14 0.38 -0.75 4.35 4.26 2g3jA1 LEU 83 HB2 -0.10 0.09 0.18 -0.04 1.64 1.78 2g3jA1 LEU 83 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.55 2g3jA1 LEU 83 HG -0.46 -0.10 -0.17 -0.04 1.64 0.87 2g3jA1 LEU 83 HD13 -0.85 0.01 -0.07 -0.04 0.93 -0.02 2g3jA1 LEU 83 HD23 -0.57 0.02 -0.11 -0.04 0.89 0.19 2g3jA1 ALA 84 H 0.08 0.21 0.04 -0.55 8.40 8.19 2g3jA1 ALA 84 HA 0.13 0.12 0.82 -0.75 4.34 4.66 2g3jA1 ALA 84 HB3 0.28 0.02 0.04 -0.04 1.41 1.71 2g3jA1 TRP 85 H 0.17 0.35 0.12 -0.55 7.97 8.06 2g3jA1 TRP 85 HA 0.11 0.17 0.80 -0.75 4.62 4.94 2g3jA1 TRP 85 HB2 -0.03 -0.02 -0.42 -0.04 3.23 2.71 2g3jA1 TRP 85 HB3 -0.10 0.15 -0.08 -0.04 3.23 3.16 2g3jA1 TRP 85 HD1 0.06 0.12 0.18 -0.04 7.22 7.54 2g3jA1 TRP 85 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.08 2g3jA1 TRP 85 HE3 -0.10 -0.01 -0.06 -0.04 7.59 7.38 2g3jA1 TRP 85 HZ2 -0.05 -0.02 -0.08 -0.04 7.44 7.25 2g3jA1 TRP 85 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.99 2g3jA1 TRP 85 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 2g3jA1 HIS 86 H 0.31 0.24 0.18 -0.55 8.41 8.59 2g3jA1 HIS 86 HA -0.18 0.08 0.58 -0.75 4.63 4.35 2g3jA1 HIS 86 HB2 -0.12 -0.07 0.14 -0.04 3.26 3.17 2g3jA1 HIS 86 HB3 0.01 0.00 0.13 -0.04 3.20 3.30 2g3jA1 HIS 86 HD2 -0.15 -0.00 -0.17 -0.04 6.97 6.60 2g3jA1 HIS 86 HE1 0.28 0.01 0.05 -0.04 7.75 8.04 2g3jA1 SER 87 H -1.71 0.05 -0.12 -0.55 8.46 6.13 2g3jA1 SER 87 HA -0.64 0.17 0.69 -0.75 4.49 3.96 2g3jA1 SER 87 HB2 -0.74 0.05 -0.00 -0.04 3.95 3.22 2g3jA1 SER 87 HB3 -1.81 -0.04 0.04 -0.04 3.93 2.08 2g3jA1 ALA 88 H -0.51 0.16 0.12 -0.55 8.40 7.62 2g3jA1 ALA 88 HA -0.26 0.07 0.29 -0.75 4.34 3.69 2g3jA1 ALA 88 HB3 -0.22 0.04 0.15 -0.04 1.41 1.33 2g3jA1 GLN 89 H -0.33 0.07 -0.19 -0.55 8.47 7.48 2g3jA1 GLN 89 HA -0.30 0.15 0.69 -0.75 4.36 4.15 2g3jA1 GLN 89 HB2 -0.29 -0.03 0.01 -0.04 2.15 1.79 2g3jA1 GLN 89 HB3 -0.40 0.02 -0.06 -0.04 2.02 1.54 2g3jA1 GLN 89 HG2 -0.27 0.03 -0.12 -0.04 2.40 1.99 2g3jA1 GLN 89 HG3 -0.31 -0.04 -0.40 -0.04 2.39 1.60 2g3jA1 GLN 89 HE21 -0.21 -0.21 0.03 -0.04 6.97 6.54 2g3jA1 GLN 89 HE22 -0.19 0.53 0.22 -0.04 7.69 8.21 2g3jA1 PRO 90 HA -0.19 0.12 0.57 -0.51 4.44 4.43 2g3jA1 PRO 90 HB2 -0.41 -0.07 0.11 -0.04 2.28 1.86 2g3jA1 PRO 90 HB3 -0.08 0.14 0.18 -0.04 2.02 2.21 2g3jA1 PRO 90 HG2 -1.79 -0.21 0.03 -0.04 2.03 0.02 2g3jA1 PRO 90 HG3 -0.30 0.46 0.03 -0.04 2.03 2.17 2g3jA1 PRO 90 HD2 -0.56 0.07 0.14 -0.04 3.68 3.29 2g3jA1 PRO 90 HD3 -0.27 0.16 -0.07 -0.04 3.65 3.43 2g3jA1 GLY 91 H -0.11 0.21 0.18 -0.55 8.43 8.16 2g3jA1 GLY 91 HA2 -0.14 0.10 0.40 -0.51 4.01 3.86 2g3jA1 GLY 91 HA3 -0.05 0.08 0.33 -0.51 4.01 3.86 2g3jA1 TRP 92 H 0.02 0.12 -0.14 -0.55 7.97 7.42 2g3jA1 TRP 92 HA -0.05 0.11 0.35 -0.75 4.62 4.28 2g3jA1 TRP 92 HB2 -0.05 0.05 0.04 -0.04 3.23 3.23 2g3jA1 TRP 92 HB3 -0.05 0.02 0.12 -0.04 3.23 3.28 2g3jA1 TRP 92 HD1 -0.07 0.15 0.09 -0.04 7.22 7.36 2g3jA1 TRP 92 HE1 -0.10 0.31 -0.42 -0.04 10.20 9.95 2g3jA1 TRP 92 HE3 -0.05 0.01 -0.41 -0.04 7.59 7.10 2g3jA1 TRP 92 HZ2 -0.10 0.20 -0.07 -0.04 7.44 7.43 2g3jA1 TRP 92 HZ3 -0.04 0.00 -0.07 -0.04 7.13 6.98 2g3jA1 TRP 92 HH2 -0.03 0.06 -0.04 -0.04 7.19 7.13 2g3jA1 MET 93 H -1.37 0.10 -0.35 -0.55 8.47 6.31 2g3jA1 MET 93 HA -0.35 0.08 0.41 -0.75 4.52 3.90 2g3jA1 MET 93 HB2 -2.11 0.01 0.01 -0.04 2.15 0.02 2g3jA1 MET 93 HB3 -0.97 0.05 0.02 -0.04 2.03 1.08 2g3jA1 MET 93 HG2 -0.38 0.01 -0.29 -0.04 2.63 1.93 2g3jA1 MET 93 HG3 -0.35 -0.02 -0.03 -0.04 2.56 2.12 2g3jA1 MET 93 HE3 -0.24 0.01 -0.07 -0.04 2.10 1.76 2g3jA1 GLN 94 H -0.40 0.54 -0.12 -0.55 8.47 7.95 2g3jA1 GLN 94 HA -0.20 -0.03 0.45 -0.75 4.36 3.83 2g3jA1 GLN 94 HB2 -0.17 0.07 0.12 -0.04 2.15 2.13 2g3jA1 GLN 94 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.82 2g3jA1 GLN 94 HG2 -0.19 -0.07 0.03 -0.04 2.40 2.12 2g3jA1 GLN 94 HG3 -0.27 0.12 -0.17 -0.04 2.39 2.02 2g3jA1 GLN 94 HE21 -0.14 -0.07 0.00 -0.04 6.97 6.72 2g3jA1 GLN 94 HE22 -0.20 -0.10 0.03 -0.04 7.69 7.38 2g3jA1 SER 95 H -0.09 0.29 -0.65 -0.55 8.46 7.46 2g3jA1 SER 95 HA -0.05 0.06 0.54 -0.75 4.49 4.29 2g3jA1 SER 95 HB2 0.03 0.15 0.06 -0.04 3.95 4.15 2g3jA1 SER 95 HB3 0.01 -0.09 0.11 -0.04 3.93 3.92 2g3jA1 LEU 96 H -0.06 0.44 -0.31 -0.55 8.37 7.89 2g3jA1 LEU 96 HA 0.01 0.11 0.76 -0.75 4.35 4.47 2g3jA1 LEU 96 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 2g3jA1 LEU 96 HB3 0.03 -0.15 0.01 -0.04 1.64 1.49 2g3jA1 LEU 96 HG 0.10 0.24 0.08 -0.04 1.64 2.03 2g3jA1 LEU 96 HD13 0.24 -0.02 -0.10 -0.04 0.93 1.01 2g3jA1 LEU 96 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.86 2g3jA1 SER 97 H -0.01 0.16 0.19 -0.55 8.46 8.26 2g3jA1 SER 97 HA -0.05 0.16 0.48 -0.75 4.49 4.32 2g3jA1 SER 97 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.96 2g3jA1 SER 97 HB3 -0.04 0.18 -0.12 -0.04 3.93 3.91 2g3jA1 GLY 98 H -0.03 0.23 0.08 -0.55 8.43 8.16 2g3jA1 GLY 98 HA2 -0.01 0.19 0.39 -0.51 4.01 4.07 2g3jA1 GLY 98 HA3 -0.00 0.01 0.36 -0.51 4.01 3.86 2g3jA1 SER 99 H 0.01 0.16 0.25 -0.55 8.46 8.33 2g3jA1 SER 99 HA 0.02 0.10 0.29 -0.75 4.49 4.16 2g3jA1 SER 99 HB2 0.02 0.05 0.09 -0.04 3.95 4.08 2g3jA1 SER 99 HB3 0.02 0.04 0.14 -0.04 3.93 4.08 2g3jA1 THR 100 H 0.02 0.11 0.08 -0.55 8.28 7.94 2g3jA1 THR 100 HA 0.03 0.08 0.58 -0.75 4.39 4.33 2g3jA1 THR 100 HB 0.02 0.05 0.16 -0.04 4.32 4.51 2g3jA1 THR 100 HG23 0.05 0.01 -0.02 -0.04 1.22 1.21 2g3jA1 LEU 101 H 0.01 0.50 -0.37 -0.55 8.37 7.96 2g3jA1 LEU 101 HA 0.03 0.05 0.34 -0.75 4.35 4.01 2g3jA1 LEU 101 HB2 -0.04 -0.03 -0.37 -0.04 1.64 1.16 2g3jA1 LEU 101 HB3 -0.04 0.10 -0.30 -0.04 1.64 1.35 2g3jA1 LEU 101 HG -0.10 -0.01 -0.38 -0.04 1.64 1.11 2g3jA1 LEU 101 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 2g3jA1 LEU 101 HD23 -0.14 0.06 -0.27 -0.04 0.89 0.49 2g3jA1 ARG 102 H 0.01 0.52 -0.10 -0.55 8.46 8.34 2g3jA1 ARG 102 HA 0.05 0.00 0.40 -0.75 4.34 4.04 2g3jA1 ARG 102 HB2 0.04 0.04 0.08 -0.04 1.90 2.02 2g3jA1 ARG 102 HB3 0.04 0.09 0.12 -0.04 1.80 2.01 2g3jA1 ARG 102 HG2 0.07 0.01 -0.06 -0.04 1.67 1.65 2g3jA1 ARG 102 HG3 0.07 0.00 -0.21 -0.04 1.67 1.49 2g3jA1 ARG 102 HD2 0.12 0.01 -0.06 -0.04 3.22 3.25 2g3jA1 ARG 102 HD3 0.13 -0.05 0.04 -0.04 3.22 3.30 2g3jA1 GLN 103 H 0.05 0.48 -0.34 -0.55 8.47 8.11 2g3jA1 GLN 103 HA 0.06 0.03 0.44 -0.75 4.36 4.14 2g3jA1 GLN 103 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 2g3jA1 GLN 103 HB3 0.05 0.11 0.17 -0.04 2.02 2.31 2g3jA1 GLN 103 HG2 0.04 -0.01 0.00 -0.04 2.40 2.39 2g3jA1 GLN 103 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.33 2g3jA1 GLN 103 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 2g3jA1 GLN 103 HE22 0.05 -0.06 0.06 -0.04 7.69 7.69 2g3jA1 ALA 104 H 0.09 0.44 -0.17 -0.55 8.40 8.21 2g3jA1 ALA 104 HA 0.17 0.02 0.52 -0.75 4.34 4.30 2g3jA1 ALA 104 HB3 0.26 0.02 0.09 -0.04 1.41 1.74 2g3jA1 MET 105 H 0.08 0.51 -0.17 -0.55 8.47 8.35 2g3jA1 MET 105 HA 0.11 0.02 0.48 -0.75 4.52 4.37 2g3jA1 MET 105 HB2 0.06 0.08 0.14 -0.04 2.15 2.38 2g3jA1 MET 105 HB3 0.11 0.13 0.06 -0.04 2.03 2.30 2g3jA1 MET 105 HG2 0.13 0.02 0.05 -0.04 2.63 2.79 2g3jA1 MET 105 HG3 0.05 -0.08 -0.00 -0.04 2.56 2.49 2g3jA1 MET 105 HE3 0.25 0.01 -0.02 -0.04 2.10 2.30 2g3jA1 ILE 106 H 0.10 0.45 -0.17 -0.55 8.25 8.08 2g3jA1 ILE 106 HA 0.07 0.04 0.43 -0.75 4.18 3.97 2g3jA1 ILE 106 HB 0.07 0.08 0.16 -0.04 1.89 2.16 2g3jA1 ILE 106 HG12 0.06 -0.00 -0.02 -0.04 1.49 1.49 2g3jA1 ILE 106 HG13 0.08 0.12 0.05 -0.04 1.21 1.43 2g3jA1 ILE 106 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 2g3jA1 ILE 106 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2g3jA1 ASP 107 H 0.12 0.57 -0.08 -0.55 8.40 8.46 2g3jA1 ASP 107 HA 0.09 0.03 0.46 -0.75 4.63 4.46 2g3jA1 ASP 107 HB2 0.16 0.03 0.17 -0.04 2.71 3.03 2g3jA1 ASP 107 HB3 0.16 -0.05 0.06 -0.04 2.70 2.82 2g3jA1 HIS 108 H 0.27 0.60 -0.23 -0.55 8.41 8.51 2g3jA1 HIS 108 HA 0.39 -0.03 0.32 -0.75 4.63 4.56 2g3jA1 HIS 108 HB2 0.22 -0.01 0.12 -0.04 3.26 3.55 2g3jA1 HIS 108 HB3 0.13 0.09 0.20 -0.04 3.20 3.58 2g3jA1 HIS 108 HD2 0.08 0.16 -0.08 -0.04 6.97 7.08 2g3jA1 HIS 108 HE1 0.17 -0.04 0.02 -0.04 7.75 7.86 2g3jA1 ILE 109 H 0.16 0.59 -0.03 -0.55 8.25 8.42 2g3jA1 ILE 109 HA -0.09 -0.05 0.43 -0.75 4.18 3.72 2g3jA1 ILE 109 HB 0.01 0.12 0.14 -0.04 1.89 2.13 2g3jA1 ILE 109 HG12 -0.06 -0.09 0.01 -0.04 1.49 1.32 2g3jA1 ILE 109 HG13 0.08 0.10 0.09 -0.04 1.21 1.44 2g3jA1 ILE 109 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.57 2g3jA1 ILE 109 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 2g3jA1 ASN 110 H 0.01 0.51 -0.31 -0.55 8.53 8.20 2g3jA1 ASN 110 HA -0.08 0.04 0.34 -0.75 4.76 4.31 2g3jA1 ASN 110 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 2g3jA1 ASN 110 HB3 -0.04 -0.03 -0.00 -0.04 2.79 2.67 2g3jA1 ASN 110 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2g3jA1 ASN 110 HD22 0.02 -0.05 -0.08 -0.04 7.74 7.59 2g3jA1 GLY 111 H -0.07 0.65 0.03 -0.55 8.43 8.49 2g3jA1 GLY 111 HA2 -0.38 0.01 0.39 -0.51 4.01 3.52 2g3jA1 GLY 111 HA3 -0.91 0.01 0.31 -0.51 4.01 2.92 2g3jA1 VAL 112 H -0.21 0.56 -0.18 -0.55 8.24 7.85 2g3jA1 VAL 112 HA 0.18 0.01 0.29 -0.75 4.13 3.85 2g3jA1 VAL 112 HB -0.20 0.06 0.07 -0.04 2.12 2.02 2g3jA1 VAL 112 HG13 0.38 -0.02 -0.14 -0.04 0.97 1.15 2g3jA1 VAL 112 HG23 -0.12 0.04 -0.02 -0.04 0.95 0.81 2g3jA1 MET 113 H -0.23 0.54 -0.00 -0.55 8.47 8.23 2g3jA1 MET 113 HA 0.06 -0.06 0.34 -0.75 4.52 4.10 2g3jA1 MET 113 HB2 -0.16 0.13 0.04 -0.04 2.15 2.12 2g3jA1 MET 113 HB3 -0.10 0.00 -0.13 -0.04 2.03 1.77 2g3jA1 MET 113 HG2 -1.20 -0.13 -0.03 -0.04 2.63 1.24 2g3jA1 MET 113 HG3 -0.55 0.13 0.11 -0.04 2.56 2.21 2g3jA1 MET 113 HE3 -0.08 0.04 -0.05 -0.04 2.10 1.97 2g3jA1 GLY 114 H -0.11 0.49 -0.31 -0.55 8.43 7.95 2g3jA1 GLY 114 HA2 -0.06 0.07 0.42 -0.51 4.01 3.93 2g3jA1 GLY 114 HA3 -0.11 0.07 0.32 -0.51 4.01 3.78 2g3jA1 HIS 115 H -0.18 0.39 -0.24 -0.55 8.41 7.84 2g3jA1 HIS 115 HA -0.43 0.01 0.43 -0.75 4.63 3.89 2g3jA1 HIS 115 HB2 -0.98 0.04 0.15 -0.04 3.26 2.43 2g3jA1 HIS 115 HB3 -1.12 0.12 0.13 -0.04 3.20 2.29 2g3jA1 HIS 115 HD2 -2.13 -0.02 -0.12 -0.04 6.97 4.66 2g3jA1 HIS 115 HE1 -0.22 -0.04 0.00 -0.04 7.75 7.45 2g3jA1 TYR 116 H -0.00 0.35 -0.26 -0.55 8.29 7.83 2g3jA1 TYR 116 HA -0.33 0.15 0.66 -0.75 4.56 4.28 2g3jA1 TYR 116 HB2 0.24 0.04 0.01 -0.04 3.06 3.31 2g3jA1 TYR 116 HB3 -0.10 -0.09 0.03 -0.04 2.98 2.78 2g3jA1 TYR 116 HD2 -0.12 0.12 -0.08 -0.04 7.15 7.03 2g3jA1 TYR 116 HE2 0.20 -0.04 -0.09 -0.04 6.85 6.87 2g3jA1 LYS 117 H -0.10 0.38 -0.51 -0.55 8.42 7.64 2g3jA1 LYS 117 HA 0.07 -0.04 0.18 -0.75 4.32 3.78 2g3jA1 LYS 117 HB2 -0.05 0.25 0.24 -0.04 1.87 2.27 2g3jA1 LYS 117 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.76 2g3jA1 LYS 117 HG2 0.02 -0.13 0.02 -0.04 1.46 1.33 2g3jA1 LYS 117 HG3 0.02 0.13 0.15 -0.04 1.46 1.72 2g3jA1 LYS 117 HD2 -0.02 0.03 0.10 -0.04 1.69 1.75 2g3jA1 LYS 117 HD3 -0.02 -0.08 0.03 -0.04 1.68 1.57 2g3jA1 LYS 117 HE2 0.01 -0.12 0.04 -0.04 2.99 2.88 2g3jA1 LYS 117 HE3 0.00 0.26 0.06 -0.04 2.99 3.28 2g3jA1 GLY 118 H 0.08 0.08 0.16 -0.55 8.43 8.20 2g3jA1 GLY 118 HA2 0.04 -0.03 0.35 -0.51 4.01 3.87 2g3jA1 GLY 118 HA3 0.02 0.10 0.54 -0.51 4.01 4.17 2g3jA1 LYS 119 H 0.04 0.70 -0.14 -0.55 8.42 8.47 2g3jA1 LYS 119 HA 0.07 0.16 0.75 -0.75 4.32 4.55 2g3jA1 LYS 119 HB2 -0.11 0.11 -0.01 -0.04 1.87 1.82 2g3jA1 LYS 119 HB3 0.00 -0.11 0.08 -0.04 1.79 1.72 2g3jA1 LYS 119 HG2 0.04 -0.03 -0.14 -0.04 1.46 1.30 2g3jA1 LYS 119 HG3 -0.05 0.21 -0.31 -0.04 1.46 1.28 2g3jA1 LYS 119 HD2 -0.36 -0.03 -0.06 -0.04 1.69 1.20 2g3jA1 LYS 119 HD3 -0.14 -0.08 -0.05 -0.04 1.68 1.37 2g3jA1 LYS 119 HE2 -0.20 0.09 -0.04 -0.04 2.99 2.80 2g3jA1 LYS 119 HE3 -0.09 -0.09 -0.03 -0.04 2.99 2.73 2g3jA1 ILE 120 H 0.04 0.13 -0.15 -0.55 8.25 7.72 2g3jA1 ILE 120 HA -0.12 0.12 0.88 -0.75 4.18 4.30 2g3jA1 ILE 120 HB -0.07 0.01 -0.04 -0.04 1.89 1.75 2g3jA1 ILE 120 HG12 0.02 0.10 -0.24 -0.04 1.49 1.34 2g3jA1 ILE 120 HG13 -0.14 -0.05 -0.14 -0.04 1.21 0.85 2g3jA1 ILE 120 HG23 -1.09 -0.04 -0.26 -0.04 0.93 -0.50 2g3jA1 ILE 120 HD13 -0.37 0.04 -0.22 -0.04 0.88 0.29 2g3jA1 ALA 121 H -0.11 0.33 0.26 -0.55 8.40 8.33 2g3jA1 ALA 121 HA -0.01 0.14 0.40 -0.75 4.34 4.11 2g3jA1 ALA 121 HB3 -0.07 0.00 0.08 -0.04 1.41 1.39 2g3jA1 GLN 122 H -0.16 0.22 0.15 -0.55 8.47 8.13 2g3jA1 GLN 122 HA 0.05 0.36 0.79 -0.75 4.36 4.81 2g3jA1 GLN 122 HB2 -0.03 -0.12 -0.11 -0.04 2.15 1.84 2g3jA1 GLN 122 HB3 0.06 -0.01 -0.15 -0.04 2.02 1.88 2g3jA1 GLN 122 HG2 0.07 0.08 -0.20 -0.04 2.40 2.32 2g3jA1 GLN 122 HG3 -0.01 -0.07 -0.52 -0.04 2.39 1.76 2g3jA1 GLN 122 HE21 0.24 -0.02 -0.23 -0.04 6.97 6.92 2g3jA1 GLN 122 HE22 -0.03 0.05 -0.20 -0.04 7.69 7.46 2g3jA1 TRP 123 H 0.24 0.72 0.23 -0.55 7.97 8.61 2g3jA1 TRP 123 HA 0.03 0.13 0.93 -0.75 4.62 4.96 2g3jA1 TRP 123 HB2 0.03 0.15 0.06 -0.04 3.23 3.43 2g3jA1 TRP 123 HB3 0.01 -0.07 -0.22 -0.04 3.23 2.90 2g3jA1 TRP 123 HD1 0.03 0.12 -0.17 -0.04 7.22 7.16 2g3jA1 TRP 123 HE1 0.05 0.06 -0.12 -0.04 10.20 10.15 2g3jA1 TRP 123 HE3 0.03 0.06 -0.33 -0.04 7.59 7.31 2g3jA1 TRP 123 HZ2 0.12 0.09 -0.18 -0.04 7.44 7.43 2g3jA1 TRP 123 HZ3 0.07 -0.05 -0.37 -0.04 7.13 6.74 2g3jA1 TRP 123 HH2 0.09 0.02 -0.16 -0.04 7.19 7.10 2g3jA1 ASP 124 H 0.26 0.83 0.17 -0.55 8.40 9.11 2g3jA1 ASP 124 HA 0.09 0.11 0.65 -0.75 4.63 4.73 2g3jA1 ASP 124 HB2 0.08 -0.09 0.23 -0.04 2.71 2.88 2g3jA1 ASP 124 HB3 -0.06 -0.05 -0.10 -0.04 2.70 2.44 2g3jA1 VAL 125 H 0.03 0.65 0.24 -0.55 8.24 8.61 2g3jA1 VAL 125 HA -0.08 0.01 0.27 -0.75 4.13 3.58 2g3jA1 VAL 125 HB -0.83 0.03 0.08 -0.04 2.12 1.35 2g3jA1 VAL 125 HG13 -0.45 -0.00 -0.24 -0.04 0.97 0.24 2g3jA1 VAL 125 HG23 -0.08 0.06 0.01 -0.04 0.95 0.89 2g3jA1 VAL 126 H -0.06 0.33 0.19 -0.55 8.24 8.15 2g3jA1 VAL 126 HA 0.11 0.39 0.96 -0.75 4.13 4.84 2g3jA1 VAL 126 HB 0.34 -0.04 0.10 -0.04 2.12 2.48 2g3jA1 VAL 126 HG13 0.29 -0.02 -0.15 -0.04 0.97 1.05 2g3jA1 VAL 126 HG23 -0.13 0.01 -0.13 -0.04 0.95 0.66 2g3jA1 ASN 127 H 0.11 0.54 0.23 -0.55 8.53 8.86 2g3jA1 ASN 127 HA -0.32 0.26 0.96 -0.75 4.76 4.90 2g3jA1 ASN 127 HB2 -0.46 0.01 -0.22 -0.04 2.88 2.17 2g3jA1 ASN 127 HB3 -0.91 -0.03 0.02 -0.04 2.79 1.82 2g3jA1 ASN 127 HD21 -0.98 -0.01 -0.13 -0.04 7.03 5.88 2g3jA1 ASN 127 HD22 -2.99 -0.02 -0.13 -0.04 7.74 4.57 2g3jA1 GLU 128 H -0.19 0.72 0.41 -0.55 8.60 8.99 2g3jA1 GLU 128 HA 0.14 -0.05 0.48 -0.75 4.29 4.11 2g3jA1 GLU 128 HB2 0.52 0.07 -0.29 -0.04 2.09 2.35 2g3jA1 GLU 128 HB3 0.52 0.01 0.18 -0.04 1.99 2.67 2g3jA1 GLU 128 HG2 0.32 -0.08 0.10 -0.04 2.34 2.64 2g3jA1 GLU 128 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2g3jA1 ALA 129 H 0.53 0.12 0.01 -0.55 8.40 8.52 2g3jA1 ALA 129 HA 0.39 0.14 0.63 -0.75 4.34 4.74 2g3jA1 ALA 129 HB3 0.48 0.03 -0.00 -0.04 1.41 1.87 2g3jA1 PHE 130 H 0.40 0.05 -0.14 -0.55 8.34 8.10 2g3jA1 PHE 130 HA 0.05 0.15 0.96 -0.75 4.62 5.03 2g3jA1 PHE 130 HB2 0.06 -0.09 0.00 -0.04 3.15 3.08 2g3jA1 PHE 130 HB3 -0.01 0.11 -0.06 -0.04 3.06 3.06 2g3jA1 PHE 130 HD2 0.05 -0.04 -0.23 -0.04 7.28 7.01 2g3jA1 PHE 130 HE2 -0.22 0.07 -0.11 -0.04 7.38 7.08 2g3jA1 PHE 130 HZ -0.21 0.05 -0.09 -0.04 7.32 7.02 2g3jA1 SER 131 H 0.05 0.55 0.06 -0.55 8.46 8.57 2g3jA1 SER 131 HA 0.04 0.06 0.36 -0.75 4.49 4.19 2g3jA1 SER 131 HB2 -0.01 0.18 -0.11 -0.04 3.95 3.96 2g3jA1 SER 131 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 2g3jA1 ASP 132 H 0.09 0.18 0.15 -0.55 8.40 8.26 2g3jA1 ASP 132 HA 0.22 0.19 0.86 -0.75 4.63 5.15 2g3jA1 ASP 132 HB2 0.15 0.02 0.13 -0.04 2.71 2.97 2g3jA1 ASP 132 HB3 0.20 0.04 0.22 -0.04 2.70 3.12 2g3jA1 ASP 133 H 0.07 0.05 -0.30 -0.55 8.40 7.67 2g3jA1 ASP 133 HA 0.11 0.24 0.49 -0.75 4.63 4.70 2g3jA1 ASP 133 HB2 0.04 0.11 0.15 -0.04 2.71 2.96 2g3jA1 ASP 133 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 2g3jA1 GLY 134 H 0.10 0.11 -0.57 -0.55 8.43 7.52 2g3jA1 GLY 134 HA2 -0.65 -0.05 0.27 -0.51 4.01 3.07 2g3jA1 GLY 134 HA3 -0.03 0.18 0.40 -0.51 4.01 4.06 2g3jA1 SER 135 H -0.08 -0.04 -0.49 -0.55 8.46 7.31 2g3jA1 SER 135 HA -0.10 0.22 0.42 -0.75 4.49 4.27 2g3jA1 SER 135 HB2 -0.05 0.09 0.05 -0.04 3.95 4.00 2g3jA1 SER 135 HB3 -0.04 0.09 0.01 -0.04 3.93 3.95 2g3jA1 GLY 136 H -0.16 -0.04 -0.28 -0.55 8.43 7.40 2g3jA1 GLY 136 HA2 -0.12 -0.01 0.09 -0.51 4.01 3.46 2g3jA1 GLY 136 HA3 -0.11 0.26 0.68 -0.51 4.01 4.33 2g3jA1 GLY 137 H -0.02 -0.07 -0.35 -0.55 8.43 7.44 2g3jA1 GLY 137 HA2 0.00 0.17 0.41 -0.51 4.01 4.09 2g3jA1 GLY 137 HA3 -0.04 0.06 0.26 -0.51 4.01 3.79 2g3jA1 ARG 138 H -0.19 0.13 0.15 -0.55 8.46 8.00 2g3jA1 ARG 138 HA -0.76 0.08 0.60 -0.75 4.34 3.50 2g3jA1 ARG 138 HB2 -0.11 -0.02 0.07 -0.04 1.90 1.80 2g3jA1 ARG 138 HB3 -0.11 0.11 0.16 -0.04 1.80 1.92 2g3jA1 ARG 138 HG2 -0.29 -0.04 0.10 -0.04 1.67 1.41 2g3jA1 ARG 138 HG3 -0.08 0.01 0.08 -0.04 1.67 1.64 2g3jA1 ARG 138 HD2 -0.19 -0.02 0.06 -0.04 3.22 3.03 2g3jA1 ARG 138 HD3 -1.15 -0.02 -0.02 -0.04 3.22 1.99 2g3jA1 ARG 139 H -0.13 0.81 0.39 -0.55 8.46 8.98 2g3jA1 ARG 139 HA -0.05 0.00 0.50 -0.75 4.34 4.04 2g3jA1 ARG 139 HB2 -0.01 0.03 -0.36 -0.04 1.90 1.52 2g3jA1 ARG 139 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 2g3jA1 ARG 139 HG2 -0.18 -0.11 -0.02 -0.04 1.67 1.32 2g3jA1 ARG 139 HG3 -0.12 -0.03 -0.03 -0.04 1.67 1.45 2g3jA1 ARG 139 HD2 -0.14 0.01 0.04 -0.04 3.22 3.09 2g3jA1 ARG 139 HD3 -1.00 -0.05 -0.00 -0.04 3.22 2.13 2g3jA1 ASP 140 H -0.07 0.11 0.07 -0.55 8.40 7.96 2g3jA1 ASP 140 HA -0.04 0.23 0.58 -0.75 4.63 4.64 2g3jA1 ASP 140 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 2g3jA1 ASP 140 HB3 -0.05 -0.03 0.13 -0.04 2.70 2.71 2g3jA1 SER 141 H -0.08 0.11 -0.36 -0.55 8.46 7.59 2g3jA1 SER 141 HA -0.10 0.17 0.34 -0.75 4.49 4.14 2g3jA1 SER 141 HB2 -0.15 -0.02 0.18 -0.04 3.95 3.92 2g3jA1 SER 141 HB3 -0.10 0.06 0.09 -0.04 3.93 3.94 2g3jA1 ASN 142 H -0.14 0.21 0.18 -0.55 8.53 8.23 2g3jA1 ASN 142 HA -0.12 0.13 0.59 -0.75 4.76 4.60 2g3jA1 ASN 142 HB2 -0.13 0.11 0.09 -0.04 2.88 2.90 2g3jA1 ASN 142 HB3 -0.12 0.09 0.19 -0.04 2.79 2.90 2g3jA1 ASN 142 HD21 -0.20 -0.02 -0.04 -0.04 7.03 6.73 2g3jA1 ASN 142 HD22 -0.15 0.24 0.05 -0.04 7.74 7.84 2g3jA1 LEU 143 H -0.36 0.06 -0.17 -0.55 8.37 7.35 2g3jA1 LEU 143 HA -0.49 0.12 0.27 -0.75 4.35 3.50 2g3jA1 LEU 143 HB2 -1.19 -0.10 -0.02 -0.04 1.64 0.29 2g3jA1 LEU 143 HB3 -2.22 0.06 -0.10 -0.04 1.64 -0.66 2g3jA1 LEU 143 HG -0.41 -0.04 -0.04 -0.04 1.64 1.11 2g3jA1 LEU 143 HD13 -0.48 0.02 -0.23 -0.04 0.93 0.20 2g3jA1 LEU 143 HD23 -0.29 0.03 -0.11 -0.04 0.89 0.48 2g3jA1 GLN 144 H -0.41 -0.01 -0.27 -0.55 8.47 7.23 2g3jA1 GLN 144 HA 0.07 0.08 0.39 -0.75 4.36 4.15 2g3jA1 GLN 144 HB2 0.09 -0.05 0.08 -0.04 2.15 2.24 2g3jA1 GLN 144 HB3 -0.05 0.09 -0.02 -0.04 2.02 2.00 2g3jA1 GLN 144 HG2 0.03 0.11 -0.02 -0.04 2.40 2.48 2g3jA1 GLN 144 HG3 0.05 -0.02 -0.20 -0.04 2.39 2.18 2g3jA1 GLN 144 HE21 0.08 -0.02 0.06 -0.04 6.97 7.05 2g3jA1 GLN 144 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 2g3jA1 ARG 145 H -0.14 0.42 -0.36 -0.55 8.46 7.83 2g3jA1 ARG 145 HA -0.03 0.03 0.36 -0.75 4.34 3.95 2g3jA1 ARG 145 HB2 -0.09 0.09 0.18 -0.04 1.90 2.03 2g3jA1 ARG 145 HB3 -0.05 -0.08 0.10 -0.04 1.80 1.73 2g3jA1 ARG 145 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 2g3jA1 ARG 145 HG3 -0.05 0.03 -0.04 -0.04 1.67 1.57 2g3jA1 ARG 145 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.12 2g3jA1 ARG 145 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.12 2g3jA1 THR 146 H -0.11 0.39 -0.48 -0.55 8.28 7.53 2g3jA1 THR 146 HA -0.01 -0.02 0.76 -0.75 4.39 4.36 2g3jA1 THR 146 HB 0.02 -0.08 0.07 -0.04 4.32 4.28 2g3jA1 THR 146 HG23 -0.09 -0.01 -0.01 -0.04 1.22 1.08 2g3jA1 GLY 147 H 0.05 0.55 -0.31 -0.55 8.43 8.18 2g3jA1 GLY 147 HA2 0.07 -0.01 0.40 -0.51 4.01 3.96 2g3jA1 GLY 147 HA3 0.09 0.14 0.62 -0.51 4.01 4.34 2g3jA1 ASN 148 H 0.09 0.18 0.16 -0.55 8.53 8.42 2g3jA1 ASN 148 HA 0.20 0.08 0.41 -0.75 4.76 4.69 2g3jA1 ASN 148 HB2 0.06 0.03 0.17 -0.04 2.88 3.10 2g3jA1 ASN 148 HB3 0.06 0.03 0.06 -0.04 2.79 2.89 2g3jA1 ASN 148 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2g3jA1 ASN 148 HD22 0.04 0.02 -0.11 -0.04 7.74 7.65 2g3jA1 ASP 149 H 0.09 0.11 -0.25 -0.55 8.40 7.80 2g3jA1 ASP 149 HA 0.02 0.08 0.45 -0.75 4.63 4.43 2g3jA1 ASP 149 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 2g3jA1 ASP 149 HB3 0.03 0.06 0.06 -0.04 2.70 2.80 2g3jA1 TRP 150 H 0.34 0.49 -0.57 -0.55 7.97 7.68 2g3jA1 TRP 150 HA 0.04 0.05 0.23 -0.75 4.62 4.19 2g3jA1 TRP 150 HB2 0.04 -0.05 -0.01 -0.04 3.23 3.18 2g3jA1 TRP 150 HB3 0.03 0.22 0.03 -0.04 3.23 3.47 2g3jA1 TRP 150 HD1 0.02 0.28 0.02 -0.04 7.22 7.50 2g3jA1 TRP 150 HE1 -0.00 -0.02 -0.06 -0.04 10.20 10.08 2g3jA1 TRP 150 HE3 0.06 0.04 -0.25 -0.04 7.59 7.40 2g3jA1 TRP 150 HZ2 0.10 -0.03 -0.05 -0.04 7.44 7.41 2g3jA1 TRP 150 HZ3 0.09 0.06 -0.16 -0.04 7.13 7.07 2g3jA1 TRP 150 HH2 0.18 0.02 -0.14 -0.04 7.19 7.21 2g3jA1 ILE 151 H -0.78 0.24 -0.19 -0.55 8.25 6.97 2g3jA1 ILE 151 HA -0.58 0.04 0.27 -0.75 4.18 3.16 2g3jA1 ILE 151 HB -0.14 0.04 0.06 -0.04 1.89 1.81 2g3jA1 ILE 151 HG12 -1.63 -0.03 -0.04 -0.04 1.49 -0.25 2g3jA1 ILE 151 HG13 -1.85 0.00 0.03 -0.04 1.21 -0.64 2g3jA1 ILE 151 HG23 0.20 0.01 -0.12 -0.04 0.93 0.98 2g3jA1 ILE 151 HD13 -0.26 0.00 -0.02 -0.04 0.88 0.56 2g3jA1 GLU 152 H -0.09 0.09 -0.23 -0.55 8.60 7.83 2g3jA1 GLU 152 HA -0.34 0.07 0.36 -0.75 4.29 3.62 2g3jA1 GLU 152 HB2 -0.23 -0.04 0.08 -0.04 2.09 1.86 2g3jA1 GLU 152 HB3 -0.09 0.10 0.13 -0.04 1.99 2.09 2g3jA1 GLU 152 HG2 -0.16 0.02 -0.14 -0.04 2.34 2.03 2g3jA1 GLU 152 HG3 -0.43 0.02 0.01 -0.04 2.34 1.90 2g3jA1 VAL 153 H 0.01 0.59 -0.11 -0.55 8.24 8.18 2g3jA1 VAL 153 HA 0.01 0.02 0.40 -0.75 4.13 3.81 2g3jA1 VAL 153 HB 0.11 0.10 0.05 -0.04 2.12 2.34 2g3jA1 VAL 153 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.88 2g3jA1 VAL 153 HG23 0.05 0.03 -0.03 -0.04 0.95 0.96 2g3jA1 ALA 154 H 0.05 0.51 -0.25 -0.55 8.40 8.17 2g3jA1 ALA 154 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 2g3jA1 ALA 154 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2g3jA1 PHE 155 H 0.14 0.49 -0.18 -0.55 8.34 8.23 2g3jA1 PHE 155 HA 0.01 -0.03 0.24 -0.75 4.62 4.09 2g3jA1 PHE 155 HB2 -0.12 0.06 0.09 -0.04 3.15 3.15 2g3jA1 PHE 155 HB3 -0.04 0.17 -0.11 -0.04 3.06 3.04 2g3jA1 PHE 155 HD2 0.04 0.20 -0.04 -0.04 7.28 7.44 2g3jA1 PHE 155 HE2 0.14 -0.08 -0.29 -0.04 7.38 7.11 2g3jA1 PHE 155 HZ 0.22 -0.08 -0.30 -0.04 7.32 7.12 2g3jA1 ARG 156 H 0.06 0.53 0.02 -0.55 8.46 8.52 2g3jA1 ARG 156 HA 0.03 0.07 0.52 -0.75 4.34 4.21 2g3jA1 ARG 156 HB2 0.00 0.00 0.15 -0.04 1.90 2.02 2g3jA1 ARG 156 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 2g3jA1 ARG 156 HG2 -0.01 0.03 0.08 -0.04 1.67 1.72 2g3jA1 ARG 156 HG3 -0.04 0.01 0.08 -0.04 1.67 1.69 2g3jA1 ARG 156 HD2 -0.02 -0.07 -0.04 -0.04 3.22 3.04 2g3jA1 ARG 156 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2g3jA1 THR 157 H 0.02 0.67 -0.08 -0.55 8.28 8.34 2g3jA1 THR 157 HA 0.01 -0.03 0.46 -0.75 4.39 4.08 2g3jA1 THR 157 HB -0.00 0.15 0.18 -0.04 4.32 4.61 2g3jA1 THR 157 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.10 2g3jA1 ALA 158 H -0.03 0.60 -0.09 -0.55 8.40 8.34 2g3jA1 ALA 158 HA -0.09 -0.04 0.28 -0.75 4.34 3.73 2g3jA1 ALA 158 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 2g3jA1 ARG 159 H 0.04 0.46 -0.32 -0.55 8.46 8.08 2g3jA1 ARG 159 HA 0.06 0.09 0.35 -0.75 4.34 4.08 2g3jA1 ARG 159 HB2 0.07 0.04 0.12 -0.04 1.90 2.10 2g3jA1 ARG 159 HB3 0.04 0.08 0.19 -0.04 1.80 2.07 2g3jA1 ARG 159 HG2 0.03 -0.05 -0.02 -0.04 1.67 1.59 2g3jA1 ARG 159 HG3 0.03 -0.02 -0.35 -0.04 1.67 1.29 2g3jA1 ARG 159 HD2 0.04 -0.03 0.01 -0.04 3.22 3.21 2g3jA1 ARG 159 HD3 0.06 0.06 0.06 -0.04 3.22 3.36 2g3jA1 ALA 160 H 0.02 0.42 -0.01 -0.55 8.40 8.28 2g3jA1 ALA 160 HA 0.01 0.01 0.54 -0.75 4.34 4.16 2g3jA1 ALA 160 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2g3jA1 ALA 161 H -0.01 0.52 -0.22 -0.55 8.40 8.14 2g3jA1 ALA 161 HA -0.02 -0.04 0.23 -0.75 4.34 3.75 2g3jA1 ALA 161 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 2g3jA1 ASP 162 H 0.02 0.41 -0.52 -0.55 8.40 7.75 2g3jA1 ASP 162 HA 0.03 0.07 0.59 -0.75 4.63 4.57 2g3jA1 ASP 162 HB2 0.06 0.16 -0.19 -0.04 2.71 2.70 2g3jA1 ASP 162 HB3 0.10 0.01 0.02 -0.04 2.70 2.79 2g3jA1 PRO 163 HA 0.05 0.18 0.52 -0.51 4.44 4.68 2g3jA1 PRO 163 HB2 0.03 -0.05 0.01 -0.04 2.28 2.23 2g3jA1 PRO 163 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 2g3jA1 PRO 163 HG2 0.02 -0.06 0.07 -0.04 2.03 2.03 2g3jA1 PRO 163 HG3 0.02 0.15 0.13 -0.04 2.03 2.29 2g3jA1 PRO 163 HD2 0.02 -0.00 0.13 -0.04 3.68 3.79 2g3jA1 PRO 163 HD3 0.02 0.34 -0.14 -0.04 3.65 3.83 2g3jA1 ALA 164 H 0.06 -0.02 -0.45 -0.55 8.40 7.44 2g3jA1 ALA 164 HA 0.05 0.09 0.31 -0.75 4.34 4.03 2g3jA1 ALA 164 HB3 0.05 -0.03 0.05 -0.04 1.41 1.44 2g3jA1 ALA 165 H 0.12 0.32 -0.24 -0.55 8.40 8.04 2g3jA1 ALA 165 HA 0.09 0.21 0.56 -0.75 4.34 4.44 2g3jA1 ALA 165 HB3 0.24 -0.03 -0.10 -0.04 1.41 1.48 2g3jA1 LYS 166 H 0.09 0.48 0.33 -0.55 8.42 8.76 2g3jA1 LYS 166 HA 0.12 0.08 0.68 -0.75 4.32 4.45 2g3jA1 LYS 166 HB2 0.09 -0.00 0.17 -0.04 1.87 2.09 2g3jA1 LYS 166 HB3 0.11 -0.10 -0.02 -0.04 1.79 1.74 2g3jA1 LYS 166 HG2 0.08 0.04 0.06 -0.04 1.46 1.61 2g3jA1 LYS 166 HG3 0.07 0.12 0.13 -0.04 1.46 1.74 2g3jA1 LYS 166 HD2 0.08 0.01 -0.01 -0.04 1.69 1.72 2g3jA1 LYS 166 HD3 0.09 -0.09 -0.05 -0.04 1.68 1.59 2g3jA1 LYS 166 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 2g3jA1 LYS 166 HE3 0.07 0.02 0.03 -0.04 2.99 3.06 2g3jA1 LEU 167 H 0.17 0.15 0.21 -0.55 8.37 8.35 2g3jA1 LEU 167 HA 0.26 0.14 0.96 -0.75 4.35 4.95 2g3jA1 LEU 167 HB2 0.34 -0.03 0.25 -0.04 1.64 2.16 2g3jA1 LEU 167 HB3 0.44 -0.05 0.06 -0.04 1.64 2.04 2g3jA1 LEU 167 HG 0.18 0.17 -0.10 -0.04 1.64 1.85 2g3jA1 LEU 167 HD13 0.17 0.03 -0.07 -0.04 0.93 1.02 2g3jA1 LEU 167 HD23 0.17 0.01 -0.17 -0.04 0.89 0.87 2g3jA1 CYS 168 H 0.25 0.80 0.37 -0.55 8.50 9.37 2g3jA1 CYS 168 HA 0.23 0.35 0.86 -0.75 4.58 5.27 2g3jA1 CYS 168 HB2 0.12 0.00 -0.30 -0.04 2.97 2.75 2g3jA1 CYS 168 HB3 0.12 0.00 -0.15 -0.04 2.97 2.89 2g3jA1 TYR 169 H 0.29 0.52 0.34 -0.55 8.29 8.90 2g3jA1 TYR 169 HA 0.23 0.17 0.89 -0.75 4.56 5.09 2g3jA1 TYR 169 HB2 0.29 0.05 0.12 -0.04 3.06 3.48 2g3jA1 TYR 169 HB3 0.03 0.05 0.20 -0.04 2.98 3.22 2g3jA1 TYR 169 HD2 0.04 0.03 -0.08 -0.04 7.15 7.10 2g3jA1 TYR 169 HE2 0.01 -0.05 -0.17 -0.04 6.85 6.60 2g3jA1 ASN 170 H -0.74 0.58 0.34 -0.55 8.53 8.17 2g3jA1 ASN 170 HA -0.36 0.25 1.02 -0.75 4.76 4.92 2g3jA1 ASN 170 HB2 -0.16 0.03 -0.24 -0.04 2.88 2.48 2g3jA1 ASN 170 HB3 -0.26 -0.04 0.02 -0.04 2.79 2.47 2g3jA1 ASN 170 HD21 -0.28 -0.01 -0.21 -0.04 7.03 6.49 2g3jA1 ASN 170 HD22 -0.22 -0.04 -0.19 -0.04 7.74 7.25 2g3jA1 ASP 171 H -0.30 0.64 0.36 -0.55 8.40 8.55 2g3jA1 ASP 171 HA -0.13 0.04 0.69 -0.75 4.63 4.48 2g3jA1 ASP 171 HB2 -0.26 0.03 -0.38 -0.04 2.71 2.06 2g3jA1 ASP 171 HB3 -0.10 0.05 -0.10 -0.04 2.70 2.52 2g3jA1 TYR 172 H -0.22 0.26 0.20 -0.55 8.29 7.98 2g3jA1 TYR 172 HA -0.08 -0.02 0.89 -0.75 4.56 4.60 2g3jA1 TYR 172 HB2 0.01 -0.00 0.11 -0.04 3.06 3.14 2g3jA1 TYR 172 HB3 -0.04 0.04 -0.01 -0.04 2.98 2.93 2g3jA1 TYR 172 HD2 0.03 -0.02 -0.11 -0.04 7.15 7.01 2g3jA1 TYR 172 HE2 0.12 0.03 -0.02 -0.04 6.85 6.94 2g3jA1 ASN 173 H 0.13 0.12 0.16 -0.55 8.53 8.40 2g3jA1 ASN 173 HA 0.11 0.04 0.35 -0.75 4.76 4.51 2g3jA1 ASN 173 HB2 0.06 0.23 0.06 -0.04 2.88 3.18 2g3jA1 ASN 173 HB3 0.24 -0.01 0.27 -0.04 2.79 3.25 2g3jA1 ASN 173 HD21 0.26 0.04 -0.03 -0.04 7.03 7.25 2g3jA1 ASN 173 HD22 0.27 0.02 -0.02 -0.04 7.74 7.98 2g3jA1 ILE 174 H 0.12 0.01 -0.34 -0.55 8.25 7.49 2g3jA1 ILE 174 HA 0.25 0.17 0.65 -0.75 4.18 4.50 2g3jA1 ILE 174 HB 0.18 0.11 0.05 -0.04 1.89 2.20 2g3jA1 ILE 174 HG12 -0.00 -0.13 -0.42 -0.04 1.49 0.89 2g3jA1 ILE 174 HG13 0.23 -0.02 -0.21 -0.04 1.21 1.16 2g3jA1 ILE 174 HG23 0.03 0.03 -0.38 -0.04 0.93 0.56 2g3jA1 ILE 174 HD13 -0.29 0.07 -0.10 -0.04 0.88 0.52 2g3jA1 GLU 175 H 0.19 -0.03 -0.13 -0.55 8.60 8.07 2g3jA1 GLU 175 HA 0.34 0.26 0.57 -0.75 4.29 4.70 2g3jA1 GLU 175 HB2 0.08 0.00 0.03 -0.04 2.09 2.16 2g3jA1 GLU 175 HB3 -0.10 0.07 0.02 -0.04 1.99 1.94 2g3jA1 GLU 175 HG2 -0.46 0.07 -0.02 -0.04 2.34 1.89 2g3jA1 GLU 175 HG3 0.15 0.13 -0.08 -0.04 2.34 2.50 2g3jA1 ASN 176 H 0.22 0.00 -0.14 -0.55 8.53 8.07 2g3jA1 ASN 176 HA 0.21 0.10 0.58 -0.75 4.76 4.89 2g3jA1 ASN 176 HB2 0.09 0.08 -0.00 -0.04 2.88 3.01 2g3jA1 ASN 176 HB3 0.19 -0.02 0.06 -0.04 2.79 2.97 2g3jA1 ASN 176 HD21 0.03 0.03 -0.05 -0.04 7.03 6.99 2g3jA1 ASN 176 HD22 0.01 0.12 -0.07 -0.04 7.74 7.76 2g3jA1 TRP 177 H 0.35 0.13 0.04 -0.55 7.97 7.94 2g3jA1 TRP 177 HA 0.10 0.13 -0.02 -0.75 4.62 4.07 2g3jA1 TRP 177 HB2 0.03 0.11 0.05 -0.04 3.23 3.39 2g3jA1 TRP 177 HB3 0.02 -0.09 0.07 -0.04 3.23 3.19 2g3jA1 TRP 177 HD1 -0.02 -0.05 -0.12 -0.04 7.22 6.99 2g3jA1 TRP 177 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.02 2g3jA1 TRP 177 HE3 0.08 -0.05 -0.07 -0.04 7.59 7.52 2g3jA1 TRP 177 HZ2 -0.30 0.02 -0.05 -0.04 7.44 7.07 2g3jA1 TRP 177 HZ3 -0.29 0.03 -0.05 -0.04 7.13 6.78 2g3jA1 TRP 177 HH2 -1.33 0.05 -0.07 -0.04 7.19 5.80 2g3jA1 THR 178 H 0.16 -0.05 -0.35 -0.55 8.28 7.49 2g3jA1 THR 178 HA -0.23 0.21 0.27 -0.75 4.39 3.89 2g3jA1 THR 178 HB 0.02 0.06 0.06 -0.04 4.32 4.43 2g3jA1 THR 178 HG23 0.13 -0.02 -0.04 -0.04 1.22 1.25 2g3jA1 TRP 179 H 0.23 0.29 -0.30 -0.55 7.97 7.64 2g3jA1 TRP 179 HA -0.04 0.14 0.50 -0.75 4.62 4.47 2g3jA1 TRP 179 HB2 0.01 0.02 0.03 -0.04 3.23 3.25 2g3jA1 TRP 179 HB3 0.02 0.10 0.09 -0.04 3.23 3.39 2g3jA1 TRP 179 HD1 0.03 0.18 0.09 -0.04 7.22 7.48 2g3jA1 TRP 179 HE1 0.02 0.08 0.10 -0.04 10.20 10.36 2g3jA1 TRP 179 HE3 -0.00 0.09 0.08 -0.04 7.59 7.72 2g3jA1 TRP 179 HZ2 0.03 0.02 0.03 -0.04 7.44 7.48 2g3jA1 TRP 179 HZ3 0.01 0.09 0.05 -0.04 7.13 7.24 2g3jA1 TRP 179 HH2 0.02 0.07 0.01 -0.04 7.19 7.26 2g3jA1 ALA 180 H -1.14 0.16 0.16 -0.55 8.40 7.03 2g3jA1 ALA 180 HA -0.37 0.17 0.15 -0.75 4.34 3.53 2g3jA1 ALA 180 HB3 -0.63 0.00 -0.06 -0.04 1.41 0.68 2g3jA1 LYS 181 H -1.45 0.07 -0.14 -0.55 8.42 6.35 2g3jA1 LYS 181 HA -0.19 0.05 0.34 -0.75 4.32 3.76 2g3jA1 LYS 181 HB2 -0.12 -0.06 0.11 -0.04 1.87 1.76 2g3jA1 LYS 181 HB3 0.11 0.15 0.11 -0.04 1.79 2.12 2g3jA1 LYS 181 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.17 2g3jA1 LYS 181 HG3 0.08 0.01 -0.07 -0.04 1.46 1.43 2g3jA1 LYS 181 HD2 0.17 0.01 -0.02 -0.04 1.69 1.80 2g3jA1 LYS 181 HD3 0.16 0.07 -0.03 -0.04 1.68 1.83 2g3jA1 LYS 181 HE2 -0.12 -0.07 -0.06 -0.04 2.99 2.69 2g3jA1 LYS 181 HE3 0.03 0.05 -0.24 -0.04 2.99 2.80 2g3jA1 THR 182 H -0.00 0.12 -0.16 -0.55 8.28 7.69 2g3jA1 THR 182 HA 0.13 -0.02 0.36 -0.75 4.39 4.11 2g3jA1 THR 182 HB 0.00 0.28 -0.06 -0.04 4.32 4.50 2g3jA1 THR 182 HG23 0.40 0.03 -0.26 -0.04 1.22 1.35 2g3jA1 GLN 183 H -0.20 0.32 -0.40 -0.55 8.47 7.64 2g3jA1 GLN 183 HA -0.22 0.06 0.35 -0.75 4.36 3.79 2g3jA1 GLN 183 HB2 -0.24 0.07 0.05 -0.04 2.15 1.98 2g3jA1 GLN 183 HB3 -0.22 -0.02 -0.01 -0.04 2.02 1.73 2g3jA1 GLN 183 HG2 -0.44 0.15 -0.11 -0.04 2.40 1.96 2g3jA1 GLN 183 HG3 -0.38 -0.02 -0.08 -0.04 2.39 1.87 2g3jA1 GLN 183 HE21 -3.22 -0.09 -0.04 -0.04 6.97 3.58 2g3jA1 GLN 183 HE22 -1.45 0.59 0.08 -0.04 7.69 6.86 2g3jA1 GLY 184 H -0.17 0.47 -0.05 -0.55 8.43 8.13 2g3jA1 GLY 184 HA2 -0.05 0.01 0.51 -0.51 4.01 3.97 2g3jA1 GLY 184 HA3 -0.06 0.24 0.42 -0.51 4.01 4.10 2g3jA1 VAL 185 H -0.31 0.45 -0.17 -0.55 8.24 7.66 2g3jA1 VAL 185 HA -0.79 -0.00 0.41 -0.75 4.13 2.99 2g3jA1 VAL 185 HB 0.02 0.14 0.09 -0.04 2.12 2.33 2g3jA1 VAL 185 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 2g3jA1 VAL 185 HG23 -0.64 0.00 -0.07 -0.04 0.95 0.21 2g3jA1 TYR 186 H 0.14 0.67 -0.01 -0.55 8.29 8.55 2g3jA1 TYR 186 HA -0.50 0.02 0.42 -0.75 4.56 3.75 2g3jA1 TYR 186 HB2 -0.29 0.01 0.08 -0.04 3.06 2.82 2g3jA1 TYR 186 HB3 -0.23 0.05 0.16 -0.04 2.98 2.92 2g3jA1 TYR 186 HD2 -0.80 -0.00 -0.13 -0.04 7.15 6.17 2g3jA1 TYR 186 HE2 -0.09 0.09 -0.21 -0.04 6.85 6.60 2g3jA1 ASN 187 H -0.05 0.68 -0.21 -0.55 8.53 8.40 2g3jA1 ASN 187 HA -0.18 0.03 0.38 -0.75 4.76 4.24 2g3jA1 ASN 187 HB2 -0.07 0.11 0.17 -0.04 2.88 3.04 2g3jA1 ASN 187 HB3 -0.07 -0.07 0.01 -0.04 2.79 2.62 2g3jA1 ASN 187 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.84 2g3jA1 ASN 187 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.58 2g3jA1 MET 188 H -0.23 0.39 -0.26 -0.55 8.47 7.83 2g3jA1 MET 188 HA -0.28 0.01 0.42 -0.75 4.52 3.92 2g3jA1 MET 188 HB2 -0.12 0.01 0.12 -0.04 2.15 2.12 2g3jA1 MET 188 HB3 -0.41 0.10 0.19 -0.04 2.03 1.86 2g3jA1 MET 188 HG2 -1.42 0.03 -0.40 -0.04 2.63 0.80 2g3jA1 MET 188 HG3 -0.72 -0.04 -0.01 -0.04 2.56 1.75 2g3jA1 MET 188 HE3 -0.83 -0.00 -0.06 -0.04 2.10 1.18 2g3jA1 VAL 189 H -0.36 0.68 -0.01 -0.55 8.24 8.00 2g3jA1 VAL 189 HA -0.43 -0.02 0.43 -0.75 4.13 3.36 2g3jA1 VAL 189 HB -0.20 0.10 0.11 -0.04 2.12 2.09 2g3jA1 VAL 189 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 2g3jA1 VAL 189 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.81 2g3jA1 ARG 190 H -0.40 0.50 -0.25 -0.55 8.46 7.76 2g3jA1 ARG 190 HA -0.22 0.10 0.43 -0.75 4.34 3.90 2g3jA1 ARG 190 HB2 -0.62 0.12 0.11 -0.04 1.90 1.48 2g3jA1 ARG 190 HB3 -0.26 0.07 0.07 -0.04 1.80 1.64 2g3jA1 ARG 190 HG2 -0.15 0.00 0.08 -0.04 1.67 1.56 2g3jA1 ARG 190 HG3 -0.26 -0.00 0.01 -0.04 1.67 1.38 2g3jA1 ARG 190 HD2 -0.10 0.01 -0.11 -0.04 3.22 2.97 2g3jA1 ARG 190 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 2g3jA1 ASP 191 H -0.18 0.41 -0.20 -0.55 8.40 7.89 2g3jA1 ASP 191 HA -0.03 0.02 0.49 -0.75 4.63 4.37 2g3jA1 ASP 191 HB2 -0.06 0.04 0.14 -0.04 2.71 2.79 2g3jA1 ASP 191 HB3 -0.06 0.11 0.19 -0.04 2.70 2.90 2g3jA1 PHE 192 H 0.01 0.56 -0.07 -0.55 8.34 8.29 2g3jA1 PHE 192 HA -0.09 -0.06 0.43 -0.75 4.62 4.15 2g3jA1 PHE 192 HB2 -0.16 0.17 0.22 -0.04 3.15 3.34 2g3jA1 PHE 192 HB3 -0.17 0.06 -0.01 -0.04 3.06 2.91 2g3jA1 PHE 192 HD2 -0.24 0.01 -0.08 -0.04 7.28 6.92 2g3jA1 PHE 192 HE2 -0.17 -0.05 -0.11 -0.04 7.38 7.01 2g3jA1 PHE 192 HZ -0.15 -0.16 -0.11 -0.04 7.32 6.86 2g3jA1 LYS 193 H 0.02 0.62 -0.08 -0.55 8.42 8.42 2g3jA1 LYS 193 HA 0.00 0.05 0.47 -0.75 4.32 4.10 2g3jA1 LYS 193 HB2 -0.05 -0.01 0.20 -0.04 1.87 1.98 2g3jA1 LYS 193 HB3 -0.02 0.04 0.12 -0.04 1.79 1.88 2g3jA1 LYS 193 HG2 -0.03 0.03 0.05 -0.04 1.46 1.47 2g3jA1 LYS 193 HG3 -0.02 0.18 -0.06 -0.04 1.46 1.51 2g3jA1 LYS 193 HD2 0.00 -0.09 0.04 -0.04 1.69 1.60 2g3jA1 LYS 193 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2g3jA1 LYS 193 HE2 0.00 0.14 0.06 -0.04 2.99 3.16 2g3jA1 LYS 193 HE3 -0.00 -0.12 0.11 -0.04 2.99 2.95 2g3jA1 GLN 194 H -0.01 0.48 -0.17 -0.55 8.47 8.22 2g3jA1 GLN 194 HA -0.01 0.03 0.47 -0.75 4.36 4.10 2g3jA1 GLN 194 HB2 -0.01 0.10 0.19 -0.04 2.15 2.39 2g3jA1 GLN 194 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.92 2g3jA1 GLN 194 HG2 -0.02 -0.06 0.08 -0.04 2.40 2.36 2g3jA1 GLN 194 HG3 -0.04 0.13 0.12 -0.04 2.39 2.56 2g3jA1 GLN 194 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.81 2g3jA1 GLN 194 HE22 -0.03 0.01 0.00 -0.04 7.69 7.64 2g3jA1 ARG 195 H 0.01 0.31 -0.40 -0.55 8.46 7.83 2g3jA1 ARG 195 HA -0.01 0.11 0.71 -0.75 4.34 4.40 2g3jA1 ARG 195 HB2 -0.01 0.03 0.05 -0.04 1.90 1.92 2g3jA1 ARG 195 HB3 -0.03 -0.08 0.08 -0.04 1.80 1.73 2g3jA1 ARG 195 HG2 -0.00 0.00 -0.08 -0.04 1.67 1.55 2g3jA1 ARG 195 HG3 0.01 0.16 -0.03 -0.04 1.67 1.77 2g3jA1 ARG 195 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2g3jA1 ARG 195 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 2g3jA1 GLY 196 H -0.02 0.39 -0.05 -0.55 8.43 8.21 2g3jA1 GLY 196 HA2 -0.03 0.08 0.27 -0.51 4.01 3.82 2g3jA1 GLY 196 HA3 -0.03 -0.00 0.29 -0.51 4.01 3.76 2g3jA1 VAL 197 H -0.10 0.34 -0.01 -0.55 8.24 7.93 2g3jA1 VAL 197 HA -0.17 0.13 0.71 -0.75 4.13 4.04 2g3jA1 VAL 197 HB -0.47 -0.06 0.10 -0.04 2.12 1.64 2g3jA1 VAL 197 HG13 -0.80 -0.02 -0.11 -0.04 0.97 -0.01 2g3jA1 VAL 197 HG23 -0.41 -0.01 -0.05 -0.04 0.95 0.44 2g3jA1 PRO 198 HA -0.02 0.16 0.38 -0.51 4.44 4.44 2g3jA1 PRO 198 HB2 0.07 0.02 0.11 -0.04 2.28 2.44 2g3jA1 PRO 198 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 2g3jA1 PRO 198 HG2 0.08 -0.02 -0.20 -0.04 2.03 1.85 2g3jA1 PRO 198 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2g3jA1 PRO 198 HD2 -0.08 -0.03 0.10 -0.04 3.68 3.63 2g3jA1 PRO 198 HD3 -0.05 0.29 0.21 -0.04 3.65 4.06 2g3jA1 ILE 199 H -0.08 0.51 0.19 -0.55 8.25 8.32 2g3jA1 ILE 199 HA -0.14 0.08 0.83 -0.75 4.18 4.20 2g3jA1 ILE 199 HB -0.67 -0.09 -0.11 -0.04 1.89 0.98 2g3jA1 ILE 199 HG12 -0.04 0.04 -0.21 -0.04 1.49 1.24 2g3jA1 ILE 199 HG13 -0.10 0.05 0.08 -0.04 1.21 1.20 2g3jA1 ILE 199 HG23 -0.02 0.06 0.02 -0.04 0.93 0.94 2g3jA1 ILE 199 HD13 -0.17 -0.04 -0.01 -0.04 0.88 0.61 2g3jA1 ASP 200 H 0.12 0.35 0.32 -0.55 8.40 8.65 2g3jA1 ASP 200 HA 0.06 0.22 0.76 -0.75 4.63 4.92 2g3jA1 ASP 200 HB2 0.12 -0.16 0.20 -0.04 2.71 2.84 2g3jA1 ASP 200 HB3 0.08 0.04 0.14 -0.04 2.70 2.92 2g3jA1 CYS 201 H 0.11 0.35 0.21 -0.55 8.50 8.63 2g3jA1 CYS 201 HA 0.09 0.40 0.89 -0.75 4.58 5.21 2g3jA1 CYS 201 HB2 0.10 0.00 -0.39 -0.04 2.97 2.63 2g3jA1 CYS 201 HB3 0.11 0.00 -0.30 -0.04 2.97 2.74 2g3jA1 VAL 202 H 0.07 0.61 0.31 -0.55 8.24 8.68 2g3jA1 VAL 202 HA -0.02 0.14 0.92 -0.75 4.13 4.41 2g3jA1 VAL 202 HB -0.08 0.04 0.08 -0.04 2.12 2.12 2g3jA1 VAL 202 HG13 -0.76 -0.03 -0.14 -0.04 0.97 -0.00 2g3jA1 VAL 202 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 2g3jA1 GLY 203 H -0.24 0.81 0.37 -0.55 8.43 8.82 2g3jA1 GLY 203 HA2 -0.10 0.28 0.87 -0.51 4.01 4.55 2g3jA1 GLY 203 HA3 -0.16 -0.07 0.25 -0.51 4.01 3.52 2g3jA1 PHE 204 H 0.10 0.86 0.34 -0.55 8.34 9.09 2g3jA1 PHE 204 HA -0.07 0.08 0.82 -0.75 4.62 4.71 2g3jA1 PHE 204 HB2 0.16 0.09 0.16 -0.04 3.15 3.52 2g3jA1 PHE 204 HB3 0.14 -0.15 0.01 -0.04 3.06 3.02 2g3jA1 PHE 204 HD2 0.01 -0.05 -0.16 -0.04 7.28 7.05 2g3jA1 PHE 204 HE2 -0.27 0.11 -0.07 -0.04 7.38 7.10 2g3jA1 PHE 204 HZ -1.25 0.07 -0.12 -0.04 7.32 5.97 2g3jA1 GLN 205 H -0.13 0.69 0.29 -0.55 8.47 8.77 2g3jA1 GLN 205 HA -0.33 -0.06 0.29 -0.75 4.36 3.51 2g3jA1 GLN 205 HB2 -0.17 -0.09 0.11 -0.04 2.15 1.96 2g3jA1 GLN 205 HB3 -0.67 0.04 -0.06 -0.04 2.02 1.29 2g3jA1 GLN 205 HG2 -0.45 0.04 -0.15 -0.04 2.40 1.80 2g3jA1 GLN 205 HG3 -0.23 0.07 -0.17 -0.04 2.39 2.01 2g3jA1 GLN 205 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.79 2g3jA1 GLN 205 HE22 -0.18 0.02 -0.30 -0.04 7.69 7.19 2g3jA1 SER 206 H -0.23 -0.03 -0.19 -0.55 8.46 7.46 2g3jA1 SER 206 HA -0.87 -0.03 0.20 -0.75 4.49 3.03 2g3jA1 SER 206 HB2 -0.18 0.11 0.03 -0.04 3.95 3.88 2g3jA1 SER 206 HB3 -0.31 -0.01 0.09 -0.04 3.93 3.66 2g3jA1 HIS 207 H -0.40 -0.08 -0.19 -0.55 8.41 7.20 2g3jA1 HIS 207 HA -0.07 0.22 0.81 -0.75 4.63 4.84 2g3jA1 HIS 207 HB2 -0.10 -0.14 0.15 -0.04 3.26 3.14 2g3jA1 HIS 207 HB3 0.11 0.02 -0.01 -0.04 3.20 3.28 2g3jA1 HIS 207 HD2 -0.31 -0.12 -0.03 -0.04 6.97 6.46 2g3jA1 HIS 207 HE1 -0.28 0.02 -0.02 -0.04 7.75 7.43 2g3jA1 PHE 208 H -0.01 0.67 0.28 -0.55 8.34 8.73 2g3jA1 PHE 208 HA 0.04 0.33 0.88 -0.75 4.62 5.12 2g3jA1 PHE 208 HB2 -0.05 0.01 0.20 -0.04 3.15 3.27 2g3jA1 PHE 208 HB3 0.02 -0.13 0.09 -0.04 3.06 3.00 2g3jA1 PHE 208 HD2 -0.07 0.15 -0.15 -0.04 7.28 7.16 2g3jA1 PHE 208 HE2 -0.22 0.02 -0.05 -0.04 7.38 7.09 2g3jA1 PHE 208 HZ -1.10 0.03 -0.02 -0.04 7.32 6.19 2g3jA1 ASN 209 H 0.18 0.50 0.04 -0.55 8.53 8.70 2g3jA1 ASN 209 HA 0.09 0.09 0.47 -0.75 4.76 4.66 2g3jA1 ASN 209 HB2 0.07 -0.09 0.17 -0.04 2.88 2.99 2g3jA1 ASN 209 HB3 0.11 0.17 -0.11 -0.04 2.79 2.93 2g3jA1 ASN 209 HD21 0.16 0.03 -0.14 -0.04 7.03 7.04 2g3jA1 ASN 209 HD22 0.23 0.05 -0.26 -0.04 7.74 7.71 2g3jA1 SER 210 H 0.05 0.17 0.13 -0.55 8.46 8.27 2g3jA1 SER 210 HA 0.03 0.12 0.23 -0.75 4.49 4.12 2g3jA1 SER 210 HB2 0.02 0.07 0.10 -0.04 3.95 4.10 2g3jA1 SER 210 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 2g3jA1 GLY 211 H 0.04 -0.02 -0.20 -0.55 8.43 7.71 2g3jA1 GLY 211 HA2 -0.01 0.17 0.52 -0.51 4.01 4.17 2g3jA1 GLY 211 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 2g3jA1 SER 212 H 0.05 0.00 -0.46 -0.55 8.46 7.51 2g3jA1 SER 212 HA -0.04 0.19 0.42 -0.75 4.49 4.31 2g3jA1 SER 212 HB2 0.00 -0.07 0.14 -0.04 3.95 3.97 2g3jA1 SER 212 HB3 -0.01 0.08 -0.05 -0.04 3.93 3.91 2g3jA1 PRO 213 HA 0.13 -0.04 0.45 -0.51 4.44 4.47 2g3jA1 PRO 213 HB2 0.01 0.20 -0.06 -0.04 2.28 2.38 2g3jA1 PRO 213 HB3 0.03 -0.02 0.09 -0.04 2.02 2.09 2g3jA1 PRO 213 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 2g3jA1 PRO 213 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 2g3jA1 PRO 213 HD2 -0.04 0.05 0.03 -0.04 3.68 3.68 2g3jA1 PRO 213 HD3 -0.01 0.23 -0.24 -0.04 3.65 3.59 2g3jA1 TYR 214 H 0.08 0.05 0.16 -0.55 8.29 8.03 2g3jA1 TYR 214 HA -0.62 0.04 0.51 -0.75 4.56 3.73 2g3jA1 TYR 214 HB2 -0.86 0.01 0.11 -0.04 3.06 2.27 2g3jA1 TYR 214 HB3 -0.29 -0.01 0.05 -0.04 2.98 2.69 2g3jA1 TYR 214 HD2 -0.78 -0.01 -0.08 -0.04 7.15 6.24 2g3jA1 TYR 214 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 2g3jA1 ASN 215 H -0.91 0.25 0.16 -0.55 8.53 7.49 2g3jA1 ASN 215 HA -0.39 0.15 0.48 -0.75 4.76 4.25 2g3jA1 ASN 215 HB2 -0.12 0.22 -0.12 -0.04 2.88 2.82 2g3jA1 ASN 215 HB3 -0.13 -0.08 0.02 -0.04 2.79 2.57 2g3jA1 ASN 215 HD21 -0.02 0.05 0.01 -0.04 7.03 7.02 2g3jA1 ASN 215 HD22 -0.05 0.11 0.00 -0.04 7.74 7.76 2g3jA1 SER 216 H -0.27 0.25 0.11 -0.55 8.46 8.00 2g3jA1 SER 216 HA -0.25 0.12 0.32 -0.75 4.49 3.92 2g3jA1 SER 216 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 2g3jA1 SER 216 HB3 -0.04 0.02 0.09 -0.04 3.93 3.97 2g3jA1 ASN 217 H -0.09 0.04 -0.38 -0.55 8.53 7.56 2g3jA1 ASN 217 HA -0.04 0.15 0.71 -0.75 4.76 4.83 2g3jA1 ASN 217 HB2 0.10 0.06 0.15 -0.04 2.88 3.15 2g3jA1 ASN 217 HB3 0.04 0.08 0.07 -0.04 2.79 2.94 2g3jA1 ASN 217 HD21 0.13 -0.06 -0.02 -0.04 7.03 7.04 2g3jA1 ASN 217 HD22 0.13 0.14 -0.00 -0.04 7.74 7.97 2g3jA1 PHE 218 H 0.02 0.52 -0.25 -0.55 8.34 8.08 2g3jA1 PHE 218 HA 0.00 0.24 0.63 -0.75 4.62 4.74 2g3jA1 PHE 218 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.24 2g3jA1 PHE 218 HB3 0.08 0.02 0.07 -0.04 3.06 3.18 2g3jA1 PHE 218 HD2 0.10 0.10 0.08 -0.04 7.28 7.53 2g3jA1 PHE 218 HE2 -0.11 0.02 -0.01 -0.04 7.38 7.24 2g3jA1 PHE 218 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 2g3jA1 ARG 219 H -0.01 0.32 -0.17 -0.55 8.46 8.05 2g3jA1 ARG 219 HA -0.27 0.11 0.35 -0.75 4.34 3.78 2g3jA1 ARG 219 HB2 -0.05 0.01 0.14 -0.04 1.90 1.96 2g3jA1 ARG 219 HB3 -0.09 -0.02 0.12 -0.04 1.80 1.78 2g3jA1 ARG 219 HG2 -0.12 -0.02 -0.16 -0.04 1.67 1.33 2g3jA1 ARG 219 HG3 -0.13 0.08 0.05 -0.04 1.67 1.64 2g3jA1 ARG 219 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.07 2g3jA1 ARG 219 HD3 -0.06 0.10 -0.00 -0.04 3.22 3.22 2g3jA1 THR 220 H -0.15 0.06 -0.17 -0.55 8.28 7.47 2g3jA1 THR 220 HA -0.32 0.08 0.36 -0.75 4.39 3.75 2g3jA1 THR 220 HB -0.32 0.11 0.14 -0.04 4.32 4.22 2g3jA1 THR 220 HG23 -0.94 0.01 -0.08 -0.04 1.22 0.17 2g3jA1 THR 221 H -0.14 0.46 -0.23 -0.55 8.28 7.81 2g3jA1 THR 221 HA -0.08 0.02 0.42 -0.75 4.39 3.99 2g3jA1 THR 221 HB -0.03 0.17 0.22 -0.04 4.32 4.64 2g3jA1 THR 221 HG23 0.34 0.00 -0.10 -0.04 1.22 1.42 2g3jA1 LEU 222 H -0.36 0.54 -0.08 -0.55 8.37 7.92 2g3jA1 LEU 222 HA -0.26 -0.02 0.28 -0.75 4.35 3.59 2g3jA1 LEU 222 HB2 -0.35 0.14 0.15 -0.04 1.64 1.54 2g3jA1 LEU 222 HB3 -0.26 0.02 -0.04 -0.04 1.64 1.32 2g3jA1 LEU 222 HG -1.16 0.16 0.03 -0.04 1.64 0.62 2g3jA1 LEU 222 HD13 -0.71 -0.01 -0.19 -0.04 0.93 -0.02 2g3jA1 LEU 222 HD23 -0.68 -0.03 -0.08 -0.04 0.89 0.06 2g3jA1 GLN 223 H -0.21 0.58 -0.08 -0.55 8.47 8.22 2g3jA1 GLN 223 HA -0.08 0.02 0.41 -0.75 4.36 3.96 2g3jA1 GLN 223 HB2 -0.22 0.05 0.14 -0.04 2.15 2.08 2g3jA1 GLN 223 HB3 -0.16 -0.02 -0.07 -0.04 2.02 1.73 2g3jA1 GLN 223 HG2 -0.09 -0.00 0.04 -0.04 2.40 2.30 2g3jA1 GLN 223 HG3 -0.11 0.01 0.02 -0.04 2.39 2.27 2g3jA1 GLN 223 HE21 -0.08 -0.06 -0.04 -0.04 6.97 6.75 2g3jA1 GLN 223 HE22 -0.08 0.12 -0.02 -0.04 7.69 7.67 2g3jA1 ASN 224 H -0.24 0.44 -0.32 -0.55 8.53 7.87 2g3jA1 ASN 224 HA -0.11 0.03 0.39 -0.75 4.76 4.31 2g3jA1 ASN 224 HB2 -0.58 0.09 0.19 -0.04 2.88 2.53 2g3jA1 ASN 224 HB3 -0.30 -0.06 -0.03 -0.04 2.79 2.37 2g3jA1 ASN 224 HD21 -0.41 -0.06 -0.02 -0.04 7.03 6.50 2g3jA1 ASN 224 HD22 -0.24 0.01 -0.00 -0.04 7.74 7.47 2g3jA1 PHE 225 H 0.39 0.57 0.00 -0.55 8.34 8.75 2g3jA1 PHE 225 HA 0.28 0.03 0.49 -0.75 4.62 4.66 2g3jA1 PHE 225 HB2 0.24 0.08 0.09 -0.04 3.15 3.52 2g3jA1 PHE 225 HB3 0.23 0.01 -0.10 -0.04 3.06 3.17 2g3jA1 PHE 225 HD2 0.25 0.18 -0.01 -0.04 7.28 7.66 2g3jA1 PHE 225 HE2 0.29 -0.03 -0.14 -0.04 7.38 7.46 2g3jA1 PHE 225 HZ 0.23 -0.03 -0.03 -0.04 7.32 7.44 2g3jA1 ALA 226 H 0.15 0.52 -0.20 -0.55 8.40 8.32 2g3jA1 ALA 226 HA 0.11 0.28 0.49 -0.75 4.34 4.47 2g3jA1 ALA 226 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 2g3jA1 ALA 227 H 0.04 0.45 -0.19 -0.55 8.40 8.16 2g3jA1 ALA 227 HA 0.02 0.01 0.30 -0.75 4.34 3.92 2g3jA1 ALA 227 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2g3jA1 LEU 228 H 0.05 0.30 -0.49 -0.55 8.37 7.69 2g3jA1 LEU 228 HA -0.03 -0.01 0.52 -0.75 4.35 4.08 2g3jA1 LEU 228 HB2 0.00 0.25 0.05 -0.04 1.64 1.90 2g3jA1 LEU 228 HB3 -0.08 -0.05 -0.00 -0.04 1.64 1.46 2g3jA1 LEU 228 HG -0.09 0.13 0.08 -0.04 1.64 1.72 2g3jA1 LEU 228 HD13 -0.61 -0.03 -0.07 -0.04 0.93 0.17 2g3jA1 LEU 228 HD23 -0.22 -0.02 0.01 -0.04 0.89 0.62 2g3jA1 GLY 229 H 0.03 0.59 -0.33 -0.55 8.43 8.17 2g3jA1 GLY 229 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 2g3jA1 GLY 229 HA3 0.01 0.08 0.74 -0.51 4.01 4.34 2g3jA1 VAL 230 H 0.07 0.27 0.16 -0.55 8.24 8.19 2g3jA1 VAL 230 HA 0.06 0.25 0.81 -0.75 4.13 4.49 2g3jA1 VAL 230 HB 0.09 -0.02 -0.16 -0.04 2.12 1.99 2g3jA1 VAL 230 HG13 0.04 0.03 -0.32 -0.04 0.97 0.67 2g3jA1 VAL 230 HG23 0.17 -0.01 -0.24 -0.04 0.95 0.82 2g3jA1 ASP 231 H 0.07 0.56 0.39 -0.55 8.40 8.88 2g3jA1 ASP 231 HA 0.07 0.17 0.85 -0.75 4.63 4.97 2g3jA1 ASP 231 HB2 0.08 -0.10 0.08 -0.04 2.71 2.73 2g3jA1 ASP 231 HB3 0.07 0.02 0.17 -0.04 2.70 2.92 2g3jA1 VAL 232 H 0.07 0.68 0.39 -0.55 8.24 8.84 2g3jA1 VAL 232 HA 0.15 0.16 1.00 -0.75 4.13 4.69 2g3jA1 VAL 232 HB 0.33 -0.09 0.06 -0.04 2.12 2.38 2g3jA1 VAL 232 HG13 0.25 0.02 -0.17 -0.04 0.97 1.03 2g3jA1 VAL 232 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 2g3jA1 ALA 233 H 0.17 0.52 0.36 -0.55 8.40 8.91 2g3jA1 ALA 233 HA 0.06 0.18 0.86 -0.75 4.34 4.68 2g3jA1 ALA 233 HB3 0.12 0.01 -0.18 -0.04 1.41 1.32 2g3jA1 ILE 234 H 0.05 0.57 0.25 -0.55 8.25 8.58 2g3jA1 ILE 234 HA 0.15 0.21 0.94 -0.75 4.18 4.73 2g3jA1 ILE 234 HB 0.07 0.08 0.27 -0.04 1.89 2.27 2g3jA1 ILE 234 HG12 0.45 -0.06 0.00 -0.04 1.49 1.85 2g3jA1 ILE 234 HG13 0.18 -0.03 -0.13 -0.04 1.21 1.19 2g3jA1 ILE 234 HG23 0.10 -0.01 -0.05 -0.04 0.93 0.93 2g3jA1 ILE 234 HD13 0.21 0.01 -0.04 -0.04 0.88 1.02 2g3jA1 THR 235 H -0.04 0.30 0.02 -0.55 8.28 8.01 2g3jA1 THR 235 HA 0.02 0.19 0.38 -0.75 4.39 4.23 2g3jA1 THR 235 HB -0.15 0.02 -0.20 -0.04 4.32 3.95 2g3jA1 THR 235 HG23 -0.01 0.05 -0.35 -0.04 1.22 0.86 2g3jA1 GLU 236 H -0.25 0.20 0.11 -0.55 8.60 8.11 2g3jA1 GLU 236 HA -0.02 0.16 0.57 -0.75 4.29 4.24 2g3jA1 GLU 236 HB2 -0.94 -0.12 0.05 -0.04 2.09 1.04 2g3jA1 GLU 236 HB3 -1.22 -0.03 0.07 -0.04 1.99 0.77 2g3jA1 GLU 236 HG2 -2.12 0.17 -0.28 -0.04 2.34 0.07 2g3jA1 GLU 236 HG3 -0.76 -0.14 -0.58 -0.04 2.34 0.83 2g3jA1 LEU 237 H 0.03 0.53 0.03 -0.55 8.37 8.42 2g3jA1 LEU 237 HA -0.06 0.24 0.35 -0.75 4.35 4.12 2g3jA1 LEU 237 HB2 0.09 -0.02 0.07 -0.04 1.64 1.73 2g3jA1 LEU 237 HB3 0.17 0.00 0.06 -0.04 1.64 1.84 2g3jA1 LEU 237 HG 0.22 -0.06 -0.23 -0.04 1.64 1.53 2g3jA1 LEU 237 HD13 0.11 0.02 0.06 -0.04 0.93 1.09 2g3jA1 LEU 237 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.05 2g3jA1 ASP 238 H 0.09 0.44 0.46 -0.55 8.40 8.85 2g3jA1 ASP 238 HA 0.28 0.11 0.13 -0.75 4.63 4.40 2g3jA1 ASP 238 HB2 0.24 -0.08 0.01 -0.04 2.71 2.84 2g3jA1 ASP 238 HB3 0.35 0.09 0.22 -0.04 2.70 3.33 2g3jA1 ILE 239 H 0.15 0.59 0.24 -0.55 8.25 8.68 2g3jA1 ILE 239 HA 0.11 0.27 1.01 -0.75 4.18 4.81 2g3jA1 ILE 239 HB -0.28 0.03 0.09 -0.04 1.89 1.69 2g3jA1 ILE 239 HG12 0.04 0.00 -0.11 -0.04 1.49 1.39 2g3jA1 ILE 239 HG13 -0.25 -0.08 -0.48 -0.04 1.21 0.36 2g3jA1 ILE 239 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 2g3jA1 ILE 239 HD13 -0.98 -0.01 -0.20 -0.04 0.88 -0.35 2g3jA1 GLN 240 H 0.09 0.55 0.28 -0.55 8.47 8.84 2g3jA1 GLN 240 HA 0.02 0.07 0.45 -0.75 4.36 4.14 2g3jA1 GLN 240 HB2 0.04 0.01 0.26 -0.04 2.15 2.41 2g3jA1 GLN 240 HB3 0.05 -0.07 0.25 -0.04 2.02 2.20 2g3jA1 GLN 240 HG2 0.01 0.06 -0.10 -0.04 2.40 2.33 2g3jA1 GLN 240 HG3 -0.01 0.05 0.08 -0.04 2.39 2.46 2g3jA1 GLN 240 HE21 0.00 -0.01 0.03 -0.04 6.97 6.96 2g3jA1 GLN 240 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 2g3jA1 GLY 241 H 0.03 0.52 0.26 -0.55 8.43 8.70 2g3jA1 GLY 241 HA2 0.03 0.09 0.38 -0.51 4.01 4.00 2g3jA1 GLY 241 HA3 0.03 0.03 0.55 -0.51 4.01 4.10 2g3jA1 ALA 242 H 0.09 0.49 -0.31 -0.55 8.40 8.13 2g3jA1 ALA 242 HA 0.23 0.01 0.25 -0.75 4.34 4.08 2g3jA1 ALA 242 HB3 0.18 0.00 -0.00 -0.04 1.41 1.54 2g3jA1 SER 243 H 0.05 0.11 -0.34 -0.55 8.46 7.73 2g3jA1 SER 243 HA 0.05 0.10 0.52 -0.75 4.49 4.40 2g3jA1 SER 243 HB2 0.02 0.15 0.08 -0.04 3.95 4.16 2g3jA1 SER 243 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 2g3jA1 SER 244 H 0.04 0.19 0.20 -0.55 8.46 8.35 2g3jA1 SER 244 HA 0.08 0.09 0.42 -0.75 4.49 4.33 2g3jA1 SER 244 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 2g3jA1 SER 244 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 2g3jA1 SER 245 H 0.01 0.10 -0.05 -0.55 8.46 7.97 2g3jA1 SER 245 HA -0.01 0.15 0.37 -0.75 4.49 4.25 2g3jA1 SER 245 HB2 -0.02 -0.10 0.02 -0.04 3.95 3.81 2g3jA1 SER 245 HB3 -0.02 0.07 -0.10 -0.04 3.93 3.84 2g3jA1 THR 246 H -0.04 0.10 -0.44 -0.55 8.28 7.35 2g3jA1 THR 246 HA -0.32 0.06 0.23 -0.75 4.39 3.61 2g3jA1 THR 246 HB -0.16 0.13 -0.02 -0.04 4.32 4.22 2g3jA1 THR 246 HG23 -0.41 0.00 -0.04 -0.04 1.22 0.72 2g3jA1 TYR 247 H 0.06 0.47 -0.13 -0.55 8.29 8.13 2g3jA1 TYR 247 HA -0.03 0.02 0.46 -0.75 4.56 4.26 2g3jA1 TYR 247 HB2 -0.01 0.08 0.09 -0.04 3.06 3.18 2g3jA1 TYR 247 HB3 -0.00 0.06 -0.07 -0.04 2.98 2.93 2g3jA1 TYR 247 HD2 0.07 0.05 -0.09 -0.04 7.15 7.14 2g3jA1 TYR 247 HE2 0.15 0.06 -0.09 -0.04 6.85 6.92 2g3jA1 ALA 248 H 0.03 0.42 -0.42 -0.55 8.40 7.88 2g3jA1 ALA 248 HA 0.03 0.11 0.47 -0.75 4.34 4.19 2g3jA1 ALA 248 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2g3jA1 ALA 249 H -0.11 0.39 -0.05 -0.55 8.40 8.08 2g3jA1 ALA 249 HA -0.03 0.08 0.46 -0.75 4.34 4.11 2g3jA1 ALA 249 HB3 -0.27 -0.00 0.06 -0.04 1.41 1.16 2g3jA1 VAL 250 H -0.29 0.53 -0.08 -0.55 8.24 7.85 2g3jA1 VAL 250 HA 0.15 -0.03 0.39 -0.75 4.13 3.89 2g3jA1 VAL 250 HB -0.02 0.11 0.11 -0.04 2.12 2.28 2g3jA1 VAL 250 HG13 0.26 0.00 -0.13 -0.04 0.97 1.06 2g3jA1 VAL 250 HG23 -0.30 -0.01 0.03 -0.04 0.95 0.63 2g3jA1 THR 251 H 0.07 0.40 -0.25 -0.55 8.28 7.96 2g3jA1 THR 251 HA 0.12 0.00 0.36 -0.75 4.39 4.12 2g3jA1 THR 251 HB 0.05 0.08 0.16 -0.04 4.32 4.58 2g3jA1 THR 251 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 2g3jA1 ASN 252 H 0.02 0.55 -0.13 -0.55 8.53 8.43 2g3jA1 ASN 252 HA 0.01 0.11 0.37 -0.75 4.76 4.50 2g3jA1 ASN 252 HB2 0.01 0.02 0.11 -0.04 2.88 2.99 2g3jA1 ASN 252 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 2g3jA1 ASN 252 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 2g3jA1 ASN 252 HD22 -0.00 -0.09 -0.10 -0.04 7.74 7.52 2g3jA1 ASP 253 H 0.05 0.45 -0.27 -0.55 8.40 8.08 2g3jA1 ASP 253 HA -0.03 -0.00 0.54 -0.75 4.63 4.38 2g3jA1 ASP 253 HB2 0.10 0.25 0.18 -0.04 2.71 3.19 2g3jA1 ASP 253 HB3 -0.18 -0.09 -0.08 -0.04 2.70 2.31 2g3jA1 CYS 254 H 0.02 0.43 -0.10 -0.55 8.50 8.30 2g3jA1 CYS 254 HA -0.08 -0.04 0.41 -0.75 4.58 4.13 2g3jA1 CYS 254 HB2 0.02 -0.14 0.06 -0.04 2.97 2.87 2g3jA1 CYS 254 HB3 0.03 0.16 0.13 -0.04 2.97 3.24 2g3jA1 LEU 255 H 0.00 0.51 -0.04 -0.55 8.37 8.29 2g3jA1 LEU 255 HA -0.01 0.13 0.37 -0.75 4.35 4.08 2g3jA1 LEU 255 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.59 2g3jA1 LEU 255 HB3 -0.01 0.01 0.04 -0.04 1.64 1.65 2g3jA1 LEU 255 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 2g3jA1 LEU 255 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.60 2g3jA1 LEU 255 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2g3jA1 ALA 256 H -0.03 0.29 -0.59 -0.55 8.40 7.52 2g3jA1 ALA 256 HA -0.03 0.09 0.70 -0.75 4.34 4.35 2g3jA1 ALA 256 HB3 -0.04 -0.03 0.12 -0.04 1.41 1.42 2g3jA1 VAL 257 H -0.05 0.62 -0.27 -0.55 8.24 8.00 2g3jA1 VAL 257 HA -0.05 0.07 0.88 -0.75 4.13 4.28 2g3jA1 VAL 257 HB -0.08 0.08 0.16 -0.04 2.12 2.24 2g3jA1 VAL 257 HG13 -0.05 -0.06 -0.17 -0.04 0.97 0.66 2g3jA1 VAL 257 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.69 2g3jA1 SER 258 H -0.02 0.12 0.15 -0.55 8.46 8.17 2g3jA1 SER 258 HA -0.01 0.24 0.14 -0.75 4.49 4.10 2g3jA1 SER 258 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 2g3jA1 SER 258 HB3 -0.01 0.00 0.09 -0.04 3.93 3.98 2g3jA1 ARG 259 H -0.00 -0.01 -0.19 -0.55 8.46 7.70 2g3jA1 ARG 259 HA 0.02 0.20 0.73 -0.75 4.34 4.54 2g3jA1 ARG 259 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 2g3jA1 ARG 259 HB3 0.04 -0.01 0.25 -0.04 1.80 2.04 2g3jA1 ARG 259 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 2g3jA1 ARG 259 HG3 0.02 -0.07 -0.09 -0.04 1.67 1.49 2g3jA1 ARG 259 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 2g3jA1 ARG 259 HD3 0.04 0.14 -0.07 -0.04 3.22 3.29 2g3jA1 CYS 260 H -0.01 0.59 -0.45 -0.55 8.50 8.08 2g3jA1 CYS 260 HA 0.01 0.13 1.01 -0.75 4.58 4.97 2g3jA1 CYS 260 HB2 -0.05 -0.16 0.12 -0.04 2.97 2.84 2g3jA1 CYS 260 HB3 -0.04 0.39 0.28 -0.04 2.97 3.56 2g3jA1 LEU 261 H 0.01 0.35 0.26 -0.55 8.37 8.45 2g3jA1 LEU 261 HA -0.01 0.18 0.25 -0.75 4.35 4.02 2g3jA1 LEU 261 HB2 0.09 -0.12 0.02 -0.04 1.64 1.59 2g3jA1 LEU 261 HB3 0.18 -0.00 -0.01 -0.04 1.64 1.76 2g3jA1 LEU 261 HG 0.08 0.06 0.05 -0.04 1.64 1.79 2g3jA1 LEU 261 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.89 2g3jA1 LEU 261 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 2g3jA1 GLY 262 H -0.22 0.10 0.06 -0.55 8.43 7.82 2g3jA1 GLY 262 HA2 -0.37 0.17 0.32 -0.51 4.01 3.62 2g3jA1 GLY 262 HA3 -1.47 0.01 0.57 -0.51 4.01 2.61 2g3jA1 ILE 263 H -0.39 0.63 0.29 -0.55 8.25 8.23 2g3jA1 ILE 263 HA -0.11 0.15 0.99 -0.75 4.18 4.46 2g3jA1 ILE 263 HB -0.54 0.03 0.13 -0.04 1.89 1.47 2g3jA1 ILE 263 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.31 2g3jA1 ILE 263 HG13 -0.04 0.03 -0.26 -0.04 1.21 0.89 2g3jA1 ILE 263 HG23 -0.13 -0.04 -0.19 -0.04 0.93 0.53 2g3jA1 ILE 263 HD13 0.20 0.01 -0.04 -0.04 0.88 1.01 2g3jA1 THR 264 H -0.01 0.69 0.18 -0.55 8.28 8.59 2g3jA1 THR 264 HA -0.03 0.09 0.72 -0.75 4.39 4.42 2g3jA1 THR 264 HB 0.11 0.00 0.05 -0.04 4.32 4.43 2g3jA1 THR 264 HG23 0.19 -0.05 -0.51 -0.04 1.22 0.82 2g3jA1 VAL 265 H 0.08 0.58 0.11 -0.55 8.24 8.45 2g3jA1 VAL 265 HA 0.24 0.17 0.87 -0.75 4.13 4.65 2g3jA1 VAL 265 HB 0.33 0.02 0.01 -0.04 2.12 2.44 2g3jA1 VAL 265 HG13 0.42 -0.02 -0.08 -0.04 0.97 1.25 2g3jA1 VAL 265 HG23 0.36 0.03 0.06 -0.04 0.95 1.36 2g3jA1 TRP 266 H 0.43 0.67 -0.07 -0.55 7.97 8.45 2g3jA1 TRP 266 HA 0.03 0.03 0.40 -0.75 4.62 4.33 2g3jA1 TRP 266 HB2 0.13 0.07 -0.20 -0.04 3.23 3.20 2g3jA1 TRP 266 HB3 0.30 -0.05 0.09 -0.04 3.23 3.53 2g3jA1 TRP 266 HD1 0.32 -0.10 0.00 -0.04 7.22 7.40 2g3jA1 TRP 266 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.09 2g3jA1 TRP 266 HE3 -0.07 0.09 -0.20 -0.04 7.59 7.37 2g3jA1 TRP 266 HZ2 -0.19 0.08 -0.04 -0.04 7.44 7.25 2g3jA1 TRP 266 HZ3 -0.21 0.05 -0.18 -0.04 7.13 6.75 2g3jA1 TRP 266 HH2 -0.70 0.05 -0.18 -0.04 7.19 6.31 2g3jA1 GLY 267 H -0.07 0.31 0.03 -0.55 8.43 8.16 2g3jA1 GLY 267 HA2 -0.16 0.07 0.28 -0.51 4.01 3.70 2g3jA1 GLY 267 HA3 0.00 0.13 0.65 -0.51 4.01 4.29 2g3jA1 VAL 268 H -0.02 0.08 0.12 -0.55 8.24 7.87 2g3jA1 VAL 268 HA -0.05 0.20 0.60 -0.75 4.13 4.13 2g3jA1 VAL 268 HB -0.19 -0.08 0.12 -0.04 2.12 1.93 2g3jA1 VAL 268 HG13 -0.30 0.04 -0.11 -0.04 0.97 0.55 2g3jA1 VAL 268 HG23 -0.57 0.05 -0.00 -0.04 0.95 0.38 2g3jA1 ARG 269 H 0.08 0.08 0.07 -0.55 8.46 8.14 2g3jA1 ARG 269 HA 0.19 0.28 0.68 -0.75 4.34 4.73 2g3jA1 ARG 269 HB2 0.08 -0.15 -0.15 -0.04 1.90 1.64 2g3jA1 ARG 269 HB3 0.11 0.11 -0.27 -0.04 1.80 1.71 2g3jA1 ARG 269 HG2 0.03 0.15 -0.22 -0.04 1.67 1.59 2g3jA1 ARG 269 HG3 0.02 -0.15 -0.43 -0.04 1.67 1.06 2g3jA1 ARG 269 HD2 0.06 0.13 -0.10 -0.04 3.22 3.27 2g3jA1 ARG 269 HD3 0.03 0.06 -0.17 -0.04 3.22 3.11 2g3jA1 ASP 270 H 0.10 0.67 0.13 -0.55 8.40 8.75 2g3jA1 ASP 270 HA 0.05 0.00 0.32 -0.75 4.63 4.25 2g3jA1 ASP 270 HB2 0.04 -0.14 0.19 -0.04 2.71 2.76 2g3jA1 ASP 270 HB3 0.02 0.12 0.11 -0.04 2.70 2.90 2g3jA1 THR 271 H 0.04 0.07 -0.26 -0.55 8.28 7.58 2g3jA1 THR 271 HA -0.00 0.11 0.38 -0.75 4.39 4.12 2g3jA1 THR 271 HB -0.00 0.08 0.08 -0.04 4.32 4.43 2g3jA1 THR 271 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 2g3jA1 ASP 272 H 0.04 0.53 -0.46 -0.55 8.40 7.96 2g3jA1 ASP 272 HA -0.01 0.22 0.83 -0.75 4.63 4.91 2g3jA1 ASP 272 HB2 0.07 -0.12 0.10 -0.04 2.71 2.71 2g3jA1 ASP 272 HB3 0.02 -0.01 0.15 -0.04 2.70 2.83 2g3jA1 SER 273 H 0.01 0.36 -0.18 -0.55 8.46 8.10 2g3jA1 SER 273 HA 0.08 0.16 0.57 -0.75 4.49 4.55 2g3jA1 SER 273 HB2 0.01 0.03 -0.04 -0.04 3.95 3.91 2g3jA1 SER 273 HB3 -0.09 0.13 -0.14 -0.04 3.93 3.78 2g3jA1 TRP 274 H 0.41 0.23 0.13 -0.55 7.97 8.19 2g3jA1 TRP 274 HA 0.03 0.11 0.45 -0.75 4.62 4.46 2g3jA1 TRP 274 HB2 0.06 0.02 0.06 -0.04 3.23 3.33 2g3jA1 TRP 274 HB3 0.13 0.04 0.11 -0.04 3.23 3.47 2g3jA1 TRP 274 HD1 0.34 0.10 0.06 -0.04 7.22 7.67 2g3jA1 TRP 274 HE1 0.05 0.07 -0.05 -0.04 10.20 10.24 2g3jA1 TRP 274 HE3 -0.02 0.02 -0.17 -0.04 7.59 7.39 2g3jA1 TRP 274 HZ2 -0.24 0.01 -0.09 -0.04 7.44 7.08 2g3jA1 TRP 274 HZ3 -0.06 0.01 -0.06 -0.04 7.13 6.98 2g3jA1 TRP 274 HH2 -0.12 -0.02 -0.07 -0.04 7.19 6.94 2g3jA1 ALA 275 H -0.90 0.07 -0.45 -0.55 8.40 6.57 2g3jA1 ALA 275 HA -0.49 0.19 0.68 -0.75 4.34 3.96 2g3jA1 ALA 275 HB3 -1.50 0.01 0.04 -0.04 1.41 -0.08 2g3jA1 SER 276 H -0.16 0.40 -0.21 -0.55 8.46 7.95 2g3jA1 SER 276 HA -0.09 0.14 0.44 -0.75 4.49 4.23 2g3jA1 SER 276 HB2 -0.04 -0.08 -0.00 -0.04 3.95 3.79 2g3jA1 SER 276 HB3 -0.04 0.19 0.12 -0.04 3.93 4.16 2g3jA1 GLY 277 H -0.11 0.11 -0.21 -0.55 8.43 7.67 2g3jA1 GLY 277 HA2 -0.05 0.10 0.40 -0.51 4.01 3.95 2g3jA1 GLY 277 HA3 -0.07 0.05 0.25 -0.51 4.01 3.73 2g3jA1 ASP 278 H -0.16 0.29 -0.40 -0.55 8.40 7.57 2g3jA1 ASP 278 HA -0.06 0.14 0.61 -0.75 4.63 4.57 2g3jA1 ASP 278 HB2 -0.22 0.18 0.08 -0.04 2.71 2.72 2g3jA1 ASP 278 HB3 -0.08 -0.14 0.12 -0.04 2.70 2.56 2g3jA1 THR 279 H -0.05 0.44 -0.42 -0.55 8.28 7.69 2g3jA1 THR 279 HA -0.00 -0.03 0.35 -0.75 4.39 3.96 2g3jA1 THR 279 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 2g3jA1 THR 279 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 2g3jA1 PRO 280 HA 0.12 0.28 0.61 -0.51 4.44 4.94 2g3jA1 PRO 280 HB2 0.12 -0.17 -0.07 -0.04 2.28 2.12 2g3jA1 PRO 280 HB3 0.02 -0.02 -0.32 -0.04 2.02 1.66 2g3jA1 PRO 280 HG2 -0.02 0.01 -0.13 -0.04 2.03 1.85 2g3jA1 PRO 280 HG3 -0.18 0.06 -0.09 -0.04 2.03 1.78 2g3jA1 PRO 280 HD2 0.00 0.03 0.02 -0.04 3.68 3.69 2g3jA1 PRO 280 HD3 -0.08 0.17 -0.05 -0.04 3.65 3.66 2g3jA1 LEU 281 H 0.12 0.02 -0.27 -0.55 8.37 7.69 2g3jA1 LEU 281 HA 0.29 0.22 0.68 -0.75 4.35 4.79 2g3jA1 LEU 281 HB2 0.15 -0.09 -0.28 -0.04 1.64 1.38 2g3jA1 LEU 281 HB3 0.22 -0.00 -0.13 -0.04 1.64 1.69 2g3jA1 LEU 281 HG 0.15 -0.12 -0.31 -0.04 1.64 1.32 2g3jA1 LEU 281 HD13 0.12 0.10 -0.54 -0.04 0.93 0.57 2g3jA1 LEU 281 HD23 0.29 0.08 -0.23 -0.04 0.89 0.99 2g3jA1 LEU 282 H 0.23 0.25 0.03 -0.55 8.37 8.32 2g3jA1 LEU 282 HA -0.11 0.11 0.56 -0.75 4.35 4.16 2g3jA1 LEU 282 HB2 0.23 0.12 0.02 -0.04 1.64 1.98 2g3jA1 LEU 282 HB3 -0.10 -0.07 0.12 -0.04 1.64 1.55 2g3jA1 LEU 282 HG -0.07 -0.03 -0.08 -0.04 1.64 1.43 2g3jA1 LEU 282 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 2g3jA1 LEU 282 HD23 -0.88 0.00 -0.31 -0.04 0.89 -0.34 2g3jA1 PHE 283 H 0.25 0.10 -0.12 -0.55 8.34 8.02 2g3jA1 PHE 283 HA -0.01 0.22 0.78 -0.75 4.62 4.85 2g3jA1 PHE 283 HB2 0.05 0.14 0.18 -0.04 3.15 3.48 2g3jA1 PHE 283 HB3 0.01 0.04 -0.08 -0.04 3.06 2.99 2g3jA1 PHE 283 HD2 0.03 0.07 -0.21 -0.04 7.28 7.13 2g3jA1 PHE 283 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.28 2g3jA1 PHE 283 HZ -0.24 0.02 0.01 -0.04 7.32 7.07 2g3jA1 ASN 284 H 0.08 0.71 0.12 -0.55 8.53 8.89 2g3jA1 ASN 284 HA 0.06 0.08 0.64 -0.75 4.76 4.78 2g3jA1 ASN 284 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 2g3jA1 ASN 284 HB3 0.03 -0.08 0.16 -0.04 2.79 2.85 2g3jA1 ASN 284 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 2g3jA1 ASN 284 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.65 2g3jA1 GLY 285 H 0.04 0.19 0.18 -0.55 8.43 8.29 2g3jA1 GLY 285 HA2 0.04 -0.00 0.46 -0.51 4.01 4.00 2g3jA1 GLY 285 HA3 0.03 0.10 0.32 -0.51 4.01 3.95 2g3jA1 ASP 286 H 0.03 0.04 -0.17 -0.55 8.40 7.75 2g3jA1 ASP 286 HA 0.02 0.10 0.49 -0.75 4.63 4.49 2g3jA1 ASP 286 HB2 0.03 -0.10 0.03 -0.04 2.71 2.63 2g3jA1 ASP 286 HB3 0.03 0.02 -0.16 -0.04 2.70 2.54 2g3jA1 GLY 287 H 0.08 0.45 -0.38 -0.55 8.43 8.04 2g3jA1 GLY 287 HA2 0.10 0.03 0.25 -0.51 4.01 3.88 2g3jA1 GLY 287 HA3 0.05 0.19 0.77 -0.51 4.01 4.51 2g3jA1 SER 288 H 0.06 -0.07 -0.22 -0.55 8.46 7.68 2g3jA1 SER 288 HA 0.03 0.14 0.57 -0.75 4.49 4.47 2g3jA1 SER 288 HB2 -0.03 0.13 0.04 -0.04 3.95 4.06 2g3jA1 SER 288 HB3 0.00 0.05 0.04 -0.04 3.93 3.99 2g3jA1 LYS 289 H -0.14 0.13 0.21 -0.55 8.42 8.06 2g3jA1 LYS 289 HA -0.76 0.14 0.61 -0.75 4.32 3.56 2g3jA1 LYS 289 HB2 -0.26 -0.04 0.13 -0.04 1.87 1.66 2g3jA1 LYS 289 HB3 -0.45 0.07 0.13 -0.04 1.79 1.50 2g3jA1 LYS 289 HG2 -1.30 0.04 0.11 -0.04 1.46 0.27 2g3jA1 LYS 289 HG3 -0.36 -0.02 0.16 -0.04 1.46 1.20 2g3jA1 LYS 289 HD2 -0.27 -0.03 0.06 -0.04 1.69 1.42 2g3jA1 LYS 289 HD3 -0.62 0.00 0.03 -0.04 1.68 1.04 2g3jA1 LYS 289 HE2 -0.84 0.01 0.04 -0.04 2.99 2.17 2g3jA1 LYS 289 HE3 -0.24 -0.01 0.05 -0.04 2.99 2.75 2g3jA1 LYS 290 H -0.31 0.47 0.29 -0.55 8.42 8.31 2g3jA1 LYS 290 HA -0.07 0.20 0.79 -0.75 4.32 4.48 2g3jA1 LYS 290 HB2 -0.10 0.03 0.04 -0.04 1.87 1.80 2g3jA1 LYS 290 HB3 -0.04 -0.11 0.17 -0.04 1.79 1.77 2g3jA1 LYS 290 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 2g3jA1 LYS 290 HG3 -0.06 -0.02 -0.28 -0.04 1.46 1.06 2g3jA1 LYS 290 HD2 0.03 -0.12 -0.45 -0.04 1.69 1.10 2g3jA1 LYS 290 HD3 -0.00 0.04 -0.31 -0.04 1.68 1.37 2g3jA1 LYS 290 HE2 0.03 -0.01 0.00 -0.04 2.99 2.96 2g3jA1 LYS 290 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 2g3jA1 ALA 291 H -0.03 0.20 0.18 -0.55 8.40 8.20 2g3jA1 ALA 291 HA -0.02 0.15 0.41 -0.75 4.34 4.13 2g3jA1 ALA 291 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2g3jA1 ALA 292 H -0.03 0.16 -0.04 -0.55 8.40 7.94 2g3jA1 ALA 292 HA -0.03 0.01 0.43 -0.75 4.34 4.00 2g3jA1 ALA 292 HB3 -0.12 0.08 -0.04 -0.04 1.41 1.29 2g3jA1 TYR 293 H -0.08 0.14 -0.47 -0.55 8.29 7.34 2g3jA1 TYR 293 HA -0.28 0.03 0.40 -0.75 4.56 3.97 2g3jA1 TYR 293 HB2 -0.47 0.08 0.23 -0.04 3.06 2.86 2g3jA1 TYR 293 HB3 -0.28 0.21 0.16 -0.04 2.98 3.04 2g3jA1 TYR 293 HD2 -0.26 -0.02 -0.11 -0.04 7.15 6.72 2g3jA1 TYR 293 HE2 -0.09 0.02 0.00 -0.04 6.85 6.75 2g3jA1 THR 294 H 0.00 0.29 -0.15 -0.55 8.28 7.88 2g3jA1 THR 294 HA -0.11 0.10 0.48 -0.75 4.39 4.12 2g3jA1 THR 294 HB -0.02 0.12 0.17 -0.04 4.32 4.55 2g3jA1 THR 294 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 2g3jA1 ALA 295 H -0.09 0.27 -0.16 -0.55 8.40 7.88 2g3jA1 ALA 295 HA -0.06 0.06 0.42 -0.75 4.34 4.01 2g3jA1 ALA 295 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2g3jA1 VAL 296 H -0.18 0.53 -0.13 -0.55 8.24 7.91 2g3jA1 VAL 296 HA -0.06 0.04 0.43 -0.75 4.13 3.79 2g3jA1 VAL 296 HB -0.37 0.09 0.12 -0.04 2.12 1.92 2g3jA1 VAL 296 HG13 -0.26 -0.00 -0.09 -0.04 0.97 0.57 2g3jA1 VAL 296 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 2g3jA1 LEU 297 H -0.39 0.38 -0.27 -0.55 8.37 7.55 2g3jA1 LEU 297 HA -0.28 0.03 0.22 -0.75 4.35 3.56 2g3jA1 LEU 297 HB2 -0.65 -0.01 0.06 -0.04 1.64 1.00 2g3jA1 LEU 297 HB3 -0.27 0.03 0.12 -0.04 1.64 1.48 2g3jA1 LEU 297 HG -0.12 0.04 -0.16 -0.04 1.64 1.36 2g3jA1 LEU 297 HD13 -0.17 -0.01 -0.25 -0.04 0.93 0.46 2g3jA1 LEU 297 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2g3jA1 ASN 298 H -0.13 0.48 -0.13 -0.55 8.53 8.21 2g3jA1 ASN 298 HA -0.06 0.02 0.42 -0.75 4.76 4.39 2g3jA1 ASN 298 HB2 -0.05 -0.01 0.15 -0.04 2.88 2.93 2g3jA1 ASN 298 HB3 -0.04 -0.02 -0.00 -0.04 2.79 2.69 2g3jA1 ASN 298 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 2g3jA1 ASN 298 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.57 2g3jA1 ALA 299 H -0.06 0.44 -0.10 -0.55 8.40 8.13 2g3jA1 ALA 299 HA -0.02 0.00 0.35 -0.75 4.34 3.92 2g3jA1 ALA 299 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 2g3jA1 LEU 300 H -0.07 0.47 -0.19 -0.55 8.37 8.03 2g3jA1 LEU 300 HA -0.01 0.01 0.31 -0.75 4.35 3.90 2g3jA1 LEU 300 HB2 -0.10 0.06 0.01 -0.04 1.64 1.57 2g3jA1 LEU 300 HB3 -0.04 -0.05 -0.22 -0.04 1.64 1.29 2g3jA1 LEU 300 HG -0.06 0.08 0.03 -0.04 1.64 1.65 2g3jA1 LEU 300 HD13 -0.28 -0.03 -0.08 -0.04 0.93 0.50 2g3jA1 LEU 300 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 2g3jA1 ASN 301 H -0.06 0.26 -0.40 -0.55 8.53 7.79 2g3jA1 ASN 301 HA -0.03 0.16 0.48 -0.75 4.76 4.62 2g3jA1 ASN 301 HB2 -0.05 0.02 0.12 -0.04 2.88 2.94 2g3jA1 ASN 301 HB3 -0.03 -0.10 0.07 -0.04 2.79 2.69 2g3jA1 ASN 301 HD21 -0.05 0.26 0.08 -0.04 7.03 7.28 2g3jA1 ASN 301 HD22 -0.05 -0.10 -0.06 -0.04 7.74 7.49