============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 6 1.000 33.587 18.780 -2.848 -99.200 -91.000 PHE 10 1.000 36.293 24.872 13.593 -99.200 -91.000 TYR 14 0.840 40.729 23.116 10.559 -99.200 -91.000 HIS 26 0.900 27.894 42.018 18.806 -99.200 -91.000 TYR 41 0.840 45.657 25.029 9.742 -99.200 -91.000 HIS 52 0.900 23.417 35.919 10.662 -99.200 -91.000 PHE 58 1.000 27.657 33.385 2.495 -99.200 -91.000 TYR 65 0.840 38.822 33.611 -4.221 -99.200 -91.000 HIS 70 0.900 52.773 40.886 -1.276 -99.200 -91.000 PHE 79 1.000 32.357 30.948 4.475 -99.200 -91.000 PHE 80 1.000 35.180 24.163 8.010 -99.200 -91.000 PHE 86 1.000 28.221 32.735 8.468 -99.200 -91.000 TYR 87 0.840 33.138 27.184 13.858 -99.200 -91.000 PHE 90 1.000 41.387 34.547 8.477 -99.200 -91.000 HIS 101 0.900 57.013 40.002 17.870 -99.200 -91.000 HIS 103 0.900 51.942 45.788 24.467 -99.200 -91.000 HIS 107 0.900 63.808 51.488 21.669 -99.200 -91.000 PHE 108 1.000 60.344 45.953 17.799 -99.200 -91.000 PHE 126 1.000 48.508 41.265 -3.625 -99.200 -91.000 HIS 128 0.900 47.671 51.298 -1.053 -99.200 -91.000 HIS 134 0.900 44.321 47.017 6.705 -99.200 -91.000 HIS 146 0.900 60.508 33.473 11.958 -99.200 -91.000 PHE 158 1.000 42.829 37.843 12.242 -99.200 -91.000 TYR 168 0.840 21.800 67.986 -15.385 -99.200 -91.000 PHE 177 1.000 31.500 58.912 -10.313 -99.200 -91.000 TYR 184 0.840 46.304 62.116 -5.614 -99.200 -91.000 TRP 191 1.040 48.503 59.791 9.339 -99.200 -91.000 TRP6 191 1.020 49.073 62.095 9.238 -99.200 -91.000 TYR 198 0.840 57.035 59.653 16.542 -99.200 -91.000 TYR 204 0.840 57.774 58.721 22.209 -99.200 -91.000 PHE 207 1.000 50.203 63.142 14.408 -99.200 -91.000 TRP 217 1.040 42.114 57.463 29.177 -99.200 -91.000 TRP6 217 1.020 41.782 55.778 27.542 -99.200 -91.000 PHE 227 1.000 39.013 61.223 16.255 -99.200 -91.000 TYR 235 0.840 55.680 64.694 12.639 -99.200 -91.000 PHE 237 1.000 60.924 63.132 13.533 -99.200 -91.000 TRP 242 1.040 61.982 60.409 18.012 -99.200 -91.000 TRP6 242 1.020 61.642 59.181 16.020 -99.200 -91.000 HIS 244 0.900 69.093 56.877 19.457 -99.200 -91.000 HIS 273 0.900 63.385 57.304 2.480 -99.200 -91.000 TRP 275 1.040 65.725 54.088 7.643 -99.200 -91.000 TRP6 275 1.020 63.806 52.888 8.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ac3A1 GLY 70 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2ac3A1 GLY 70 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.63 2ac3A1 SER 71 H -0.00 0.25 0.13 -0.55 8.46 8.28 2ac3A1 SER 71 HA 0.00 0.15 0.65 -0.75 4.49 4.55 2ac3A1 SER 71 HB2 0.01 -0.17 0.15 -0.04 3.95 3.90 2ac3A1 SER 71 HB3 0.01 0.16 -0.20 -0.04 3.93 3.87 2ac3A1 THR 72 H 0.01 0.13 0.15 -0.55 8.28 8.02 2ac3A1 THR 72 HA -0.01 0.18 0.56 -0.75 4.39 4.37 2ac3A1 THR 72 HB 0.01 0.01 0.04 -0.04 4.32 4.33 2ac3A1 THR 72 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2ac3A1 ASP 73 H 0.02 0.01 -0.09 -0.55 8.40 7.80 2ac3A1 ASP 73 HA 0.08 -0.01 0.39 -0.75 4.63 4.34 2ac3A1 ASP 73 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 2ac3A1 ASP 73 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 2ac3A1 SER 74 H -0.05 0.12 0.26 -0.55 8.46 8.24 2ac3A1 SER 74 HA -0.14 0.19 0.63 -0.75 4.49 4.41 2ac3A1 SER 74 HB2 -0.42 0.00 0.16 -0.04 3.95 3.66 2ac3A1 SER 74 HB3 -0.20 0.09 0.14 -0.04 3.93 3.92 2ac3A1 PHE 75 H 0.11 -0.05 -0.25 -0.55 8.34 7.59 2ac3A1 PHE 75 HA 0.00 0.28 0.81 -0.75 4.62 4.96 2ac3A1 PHE 75 HB2 0.00 -0.04 0.03 -0.04 3.15 3.10 2ac3A1 PHE 75 HB3 -0.00 0.06 0.04 -0.04 3.06 3.12 2ac3A1 PHE 75 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.24 2ac3A1 PHE 75 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 2ac3A1 PHE 75 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 2ac3A1 SER 76 H 0.10 0.05 -0.13 -0.55 8.46 7.94 2ac3A1 SER 76 HA 0.10 0.23 0.49 -0.75 4.49 4.56 2ac3A1 SER 76 HB2 0.07 -0.00 0.04 -0.04 3.95 4.01 2ac3A1 SER 76 HB3 0.06 0.03 0.15 -0.04 3.93 4.13 2ac3A1 GLY 77 H 0.08 0.11 -0.55 -0.55 8.43 7.52 2ac3A1 GLY 77 HA2 0.05 -0.01 0.40 -0.51 4.01 3.93 2ac3A1 GLY 77 HA3 0.08 0.06 0.19 -0.51 4.01 3.84 2ac3A1 ARG 78 H 0.02 0.07 0.17 -0.55 8.46 8.17 2ac3A1 ARG 78 HA 0.10 0.21 0.73 -0.75 4.34 4.62 2ac3A1 ARG 78 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.85 2ac3A1 ARG 78 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.78 2ac3A1 ARG 78 HG2 0.05 0.14 -0.02 -0.04 1.67 1.80 2ac3A1 ARG 78 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 2ac3A1 ARG 78 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2ac3A1 ARG 78 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 2ac3A1 PHE 79 H -0.18 0.14 0.09 -0.55 8.34 7.83 2ac3A1 PHE 79 HA -1.32 0.15 0.41 -0.75 4.62 3.11 2ac3A1 PHE 79 HB2 -1.11 -0.01 0.04 -0.04 3.15 2.02 2ac3A1 PHE 79 HB3 -0.86 -0.10 0.03 -0.04 3.06 2.09 2ac3A1 PHE 79 HD2 -0.81 -0.04 -0.18 -0.04 7.28 6.21 2ac3A1 PHE 79 HE2 -0.36 -0.05 -0.21 -0.04 7.38 6.72 2ac3A1 PHE 79 HZ -0.16 -0.04 -0.27 -0.04 7.32 6.81 2ac3A1 GLU 80 H -0.14 -0.06 -0.25 -0.55 8.60 7.60 2ac3A1 GLU 80 HA -0.28 0.17 0.30 -0.75 4.29 3.73 2ac3A1 GLU 80 HB2 -0.03 -0.09 0.03 -0.04 2.09 1.96 2ac3A1 GLU 80 HB3 -0.07 -0.03 -0.08 -0.04 1.99 1.77 2ac3A1 GLU 80 HG2 -0.07 0.08 0.00 -0.04 2.34 2.31 2ac3A1 GLU 80 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 2ac3A1 ASP 81 H -0.17 0.07 -0.46 -0.55 8.40 7.29 2ac3A1 ASP 81 HA -0.11 0.05 0.47 -0.75 4.63 4.28 2ac3A1 ASP 81 HB2 -0.08 0.13 0.12 -0.04 2.71 2.84 2ac3A1 ASP 81 HB3 -0.07 -0.01 -0.02 -0.04 2.70 2.56 2ac3A1 VAL 82 H -0.25 0.39 -0.04 -0.55 8.24 7.79 2ac3A1 VAL 82 HA -0.29 -0.02 0.81 -0.75 4.13 3.87 2ac3A1 VAL 82 HB -0.20 -0.03 0.01 -0.04 2.12 1.86 2ac3A1 VAL 82 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 2ac3A1 VAL 82 HG23 -0.80 -0.04 -0.11 -0.04 0.95 -0.03 2ac3A1 TYR 83 H -0.36 -0.12 0.07 -0.55 8.29 7.33 2ac3A1 TYR 83 HA -0.20 0.27 0.39 -0.75 4.56 4.27 2ac3A1 TYR 83 HB2 -1.28 0.25 0.24 -0.04 3.06 2.23 2ac3A1 TYR 83 HB3 -0.41 -0.09 -0.25 -0.04 2.98 2.18 2ac3A1 TYR 83 HD2 -0.27 0.14 -0.34 -0.04 7.15 6.64 2ac3A1 TYR 83 HE2 -0.26 0.00 -0.18 -0.04 6.85 6.37 2ac3A1 GLN 84 H -0.02 0.65 0.24 -0.55 8.47 8.79 2ac3A1 GLN 84 HA -0.12 0.14 0.79 -0.75 4.36 4.42 2ac3A1 GLN 84 HB2 -0.05 0.02 0.02 -0.04 2.15 2.10 2ac3A1 GLN 84 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.06 2ac3A1 GLN 84 HG2 0.01 0.25 -0.09 -0.04 2.40 2.53 2ac3A1 GLN 84 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 2ac3A1 GLN 84 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 2ac3A1 GLN 84 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2ac3A1 LEU 85 H 0.03 0.10 0.04 -0.55 8.37 7.99 2ac3A1 LEU 85 HA 0.14 0.11 0.50 -0.75 4.35 4.35 2ac3A1 LEU 85 HB2 0.16 -0.02 0.05 -0.04 1.64 1.79 2ac3A1 LEU 85 HB3 0.10 -0.01 -0.14 -0.04 1.64 1.55 2ac3A1 LEU 85 HG 0.33 -0.02 -0.10 -0.04 1.64 1.81 2ac3A1 LEU 85 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 2ac3A1 LEU 85 HD23 0.15 0.01 -0.04 -0.04 0.89 0.97 2ac3A1 GLN 86 H 0.08 0.38 0.27 -0.55 8.47 8.65 2ac3A1 GLN 86 HA 0.04 0.11 0.45 -0.75 4.36 4.21 2ac3A1 GLN 86 HB2 0.05 0.05 0.04 -0.04 2.15 2.25 2ac3A1 GLN 86 HB3 0.04 -0.02 -0.11 -0.04 2.02 1.89 2ac3A1 GLN 86 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.32 2ac3A1 GLN 86 HG3 0.03 0.07 0.13 -0.04 2.39 2.57 2ac3A1 GLN 86 HE21 0.04 -0.04 -0.15 -0.04 6.97 6.78 2ac3A1 GLN 86 HE22 0.03 0.04 -0.10 -0.04 7.69 7.62 2ac3A1 GLU 87 H 0.03 0.17 0.05 -0.55 8.60 8.30 2ac3A1 GLU 87 HA 0.03 0.06 0.54 -0.75 4.29 4.17 2ac3A1 GLU 87 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 2ac3A1 GLU 87 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 2ac3A1 GLU 87 HG2 0.02 -0.02 0.11 -0.04 2.34 2.42 2ac3A1 GLU 87 HG3 0.02 -0.00 0.14 -0.04 2.34 2.45 2ac3A1 ASP 88 H 0.03 0.28 0.38 -0.55 8.40 8.54 2ac3A1 ASP 88 HA 0.02 0.20 0.71 -0.75 4.63 4.81 2ac3A1 ASP 88 HB2 0.03 0.14 0.25 -0.04 2.71 3.09 2ac3A1 ASP 88 HB3 0.02 -0.12 0.21 -0.04 2.70 2.77 2ac3A1 VAL 89 H 0.01 -0.02 0.23 -0.55 8.24 7.92 2ac3A1 VAL 89 HA 0.01 0.30 0.74 -0.75 4.13 4.42 2ac3A1 VAL 89 HB 0.02 0.03 -0.00 -0.04 2.12 2.13 2ac3A1 VAL 89 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 2ac3A1 VAL 89 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 2ac3A1 LEU 90 H 0.00 -0.02 0.15 -0.55 8.37 7.96 2ac3A1 LEU 90 HA 0.02 0.09 0.08 -0.75 4.35 3.78 2ac3A1 LEU 90 HB2 0.01 0.01 0.18 -0.04 1.64 1.80 2ac3A1 LEU 90 HB3 0.02 -0.02 0.12 -0.04 1.64 1.72 2ac3A1 LEU 90 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 2ac3A1 LEU 90 HD13 -0.02 0.04 -0.21 -0.04 0.93 0.70 2ac3A1 LEU 90 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.64 2ac3A1 GLY 91 H -0.02 0.26 -0.63 -0.55 8.43 7.50 2ac3A1 GLY 91 HA2 -0.07 0.14 0.75 -0.51 4.01 4.31 2ac3A1 GLY 91 HA3 -0.05 -0.62 0.52 -0.51 4.01 3.35 2ac3A1 GLU 92 H 0.02 0.25 0.05 -0.55 8.60 8.37 2ac3A1 GLU 92 HA 0.02 0.12 0.82 -0.75 4.29 4.50 2ac3A1 GLU 92 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 2ac3A1 GLU 92 HB3 0.05 -0.01 0.13 -0.04 1.99 2.12 2ac3A1 GLU 92 HG2 0.05 0.04 -0.26 -0.04 2.34 2.13 2ac3A1 GLU 92 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 2ac3A1 GLY 93 H 0.02 0.34 0.26 -0.55 8.43 8.50 2ac3A1 GLY 93 HA2 0.05 0.03 0.51 -0.51 4.01 4.09 2ac3A1 GLY 93 HA3 0.04 0.14 0.29 -0.51 4.01 3.97 2ac3A1 ALA 94 H 0.07 0.09 0.19 -0.55 8.40 8.19 2ac3A1 ALA 94 HA 0.02 0.18 0.68 -0.75 4.34 4.46 2ac3A1 ALA 94 HB3 0.15 0.00 0.11 -0.04 1.41 1.63 2ac3A1 HIS 95 H 0.16 0.05 0.15 -0.55 8.41 8.23 2ac3A1 HIS 95 HA 0.01 0.24 0.85 -0.75 4.63 4.98 2ac3A1 HIS 95 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 2ac3A1 HIS 95 HB3 0.02 0.01 0.21 -0.04 3.20 3.39 2ac3A1 HIS 95 HD2 0.02 -0.11 -0.23 -0.04 6.97 6.60 2ac3A1 HIS 95 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2ac3A1 ALA 96 H 0.05 0.10 -0.05 -0.55 8.40 7.95 2ac3A1 ALA 96 HA 0.02 0.23 0.78 -0.75 4.34 4.62 2ac3A1 ALA 96 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 2ac3A1 ARG 97 H -0.02 0.46 0.29 -0.55 8.46 8.64 2ac3A1 ARG 97 HA -0.02 0.24 0.83 -0.75 4.34 4.63 2ac3A1 ARG 97 HB2 -0.02 0.03 0.03 -0.04 1.90 1.90 2ac3A1 ARG 97 HB3 -0.02 0.10 -0.06 -0.04 1.80 1.78 2ac3A1 ARG 97 HG2 -0.03 0.01 0.03 -0.04 1.67 1.65 2ac3A1 ARG 97 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.50 2ac3A1 ARG 97 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.16 2ac3A1 ARG 97 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 2ac3A1 VAL 98 H -0.06 0.17 0.20 -0.55 8.24 8.00 2ac3A1 VAL 98 HA -0.09 0.35 1.03 -0.75 4.13 4.66 2ac3A1 VAL 98 HB -0.23 -0.01 -0.15 -0.04 2.12 1.68 2ac3A1 VAL 98 HG13 -0.40 -0.00 -0.24 -0.04 0.97 0.29 2ac3A1 VAL 98 HG23 -0.43 -0.00 -0.19 -0.04 0.95 0.29 2ac3A1 GLN 99 H -0.01 0.61 0.28 -0.55 8.47 8.80 2ac3A1 GLN 99 HA 0.00 0.01 0.75 -0.75 4.36 4.37 2ac3A1 GLN 99 HB2 0.06 0.01 -0.01 -0.04 2.15 2.16 2ac3A1 GLN 99 HB3 0.04 0.12 0.24 -0.04 2.02 2.38 2ac3A1 GLN 99 HG2 0.01 0.13 -0.23 -0.04 2.40 2.26 2ac3A1 GLN 99 HG3 0.01 -0.07 -0.45 -0.04 2.39 1.84 2ac3A1 GLN 99 HE21 0.05 -0.10 -0.11 -0.04 6.97 6.77 2ac3A1 GLN 99 HE22 0.06 0.28 0.19 -0.04 7.69 8.18 2ac3A1 THR 100 H 0.04 0.07 0.20 -0.55 8.28 8.04 2ac3A1 THR 100 HA 0.07 0.29 0.91 -0.75 4.39 4.91 2ac3A1 THR 100 HB 0.05 -0.05 0.10 -0.04 4.32 4.38 2ac3A1 THR 100 HG23 0.06 0.03 -0.05 -0.04 1.22 1.22 2ac3A1 CYS 101 H 0.14 0.62 0.29 -0.55 8.50 9.00 2ac3A1 CYS 101 HA 0.12 0.26 0.70 -0.75 4.58 4.90 2ac3A1 CYS 101 HB2 0.12 0.06 -0.27 -0.04 2.97 2.84 2ac3A1 CYS 101 HB3 0.22 -0.05 -0.26 -0.04 2.97 2.85 2ac3A1 ILE 102 H 0.10 0.80 0.24 -0.55 8.25 8.84 2ac3A1 ILE 102 HA 0.18 0.19 0.92 -0.75 4.18 4.73 2ac3A1 ILE 102 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 2ac3A1 ILE 102 HG12 0.06 0.01 -0.15 -0.04 1.49 1.38 2ac3A1 ILE 102 HG13 0.04 -0.00 -0.07 -0.04 1.21 1.14 2ac3A1 ILE 102 HG23 0.05 0.13 -0.12 -0.04 0.93 0.95 2ac3A1 ILE 102 HD13 0.06 0.02 -0.22 -0.04 0.88 0.69 2ac3A1 ASN 103 H 0.33 0.65 0.14 -0.55 8.53 9.10 2ac3A1 ASN 103 HA -0.16 -0.09 0.58 -0.75 4.76 4.34 2ac3A1 ASN 103 HB2 0.40 0.05 0.04 -0.04 2.88 3.33 2ac3A1 ASN 103 HB3 0.17 -0.03 -0.06 -0.04 2.79 2.83 2ac3A1 ASN 103 HD21 -0.23 -0.01 0.01 -0.04 7.03 6.76 2ac3A1 ASN 103 HD22 -0.37 0.07 -0.04 -0.04 7.74 7.36 2ac3A1 LEU 104 H -0.20 -0.09 0.21 -0.55 8.37 7.74 2ac3A1 LEU 104 HA -0.05 0.24 0.75 -0.75 4.35 4.54 2ac3A1 LEU 104 HB2 -0.13 -0.07 0.20 -0.04 1.64 1.60 2ac3A1 LEU 104 HB3 -0.08 0.04 0.01 -0.04 1.64 1.57 2ac3A1 LEU 104 HG -0.12 -0.15 -0.13 -0.04 1.64 1.20 2ac3A1 LEU 104 HD13 -0.14 0.05 -0.10 -0.04 0.93 0.70 2ac3A1 LEU 104 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.72 2ac3A1 ILE 105 H -0.10 -0.02 0.14 -0.55 8.25 7.71 2ac3A1 ILE 105 HA -0.04 0.08 0.45 -0.75 4.18 3.91 2ac3A1 ILE 105 HB -0.04 0.03 0.00 -0.04 1.89 1.84 2ac3A1 ILE 105 HG12 -0.11 -0.01 0.11 -0.04 1.49 1.44 2ac3A1 ILE 105 HG13 -0.06 -0.32 0.11 -0.04 1.21 0.90 2ac3A1 ILE 105 HG23 -0.07 0.01 0.07 -0.04 0.93 0.90 2ac3A1 ILE 105 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 2ac3A1 THR 106 H -0.02 -0.02 -0.10 -0.55 8.28 7.59 2ac3A1 THR 106 HA 0.01 0.20 0.72 -0.75 4.39 4.56 2ac3A1 THR 106 HB 0.03 0.02 0.10 -0.04 4.32 4.42 2ac3A1 THR 106 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 2ac3A1 SER 107 H 0.02 0.11 0.03 -0.55 8.46 8.07 2ac3A1 SER 107 HA 0.03 0.48 0.75 -0.75 4.49 4.99 2ac3A1 SER 107 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 2ac3A1 SER 107 HB3 0.02 -0.00 0.16 -0.04 3.93 4.06 2ac3A1 GLN 108 H 0.08 -0.01 -0.44 -0.55 8.47 7.55 2ac3A1 GLN 108 HA -0.02 0.04 0.41 -0.75 4.36 4.04 2ac3A1 GLN 108 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 2ac3A1 GLN 108 HB3 0.16 -0.05 0.01 -0.04 2.02 2.11 2ac3A1 GLN 108 HG2 -0.19 -0.03 -0.02 -0.04 2.40 2.12 2ac3A1 GLN 108 HG3 -0.60 0.24 -0.14 -0.04 2.39 1.85 2ac3A1 GLN 108 HE21 -0.04 0.01 0.02 -0.04 6.97 6.93 2ac3A1 GLN 108 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 2ac3A1 GLU 109 H -0.08 0.09 0.23 -0.55 8.60 8.29 2ac3A1 GLU 109 HA 0.08 0.23 0.83 -0.75 4.29 4.67 2ac3A1 GLU 109 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.10 2ac3A1 GLU 109 HB3 0.01 0.02 0.03 -0.04 1.99 2.00 2ac3A1 GLU 109 HG2 0.04 0.05 -0.00 -0.04 2.34 2.39 2ac3A1 GLU 109 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 2ac3A1 TYR 110 H 0.20 0.65 0.42 -0.55 8.29 9.01 2ac3A1 TYR 110 HA 0.10 0.01 0.79 -0.75 4.56 4.71 2ac3A1 TYR 110 HB2 0.02 -0.02 -0.08 -0.04 3.06 2.94 2ac3A1 TYR 110 HB3 0.05 0.16 0.04 -0.04 2.98 3.19 2ac3A1 TYR 110 HD2 0.20 0.10 -0.20 -0.04 7.15 7.21 2ac3A1 TYR 110 HE2 0.15 -0.04 -0.12 -0.04 6.85 6.80 2ac3A1 ALA 111 H 0.27 0.57 0.02 -0.55 8.40 8.72 2ac3A1 ALA 111 HA 0.10 0.24 0.93 -0.75 4.34 4.87 2ac3A1 ALA 111 HB3 0.11 -0.00 -0.05 -0.04 1.41 1.42 2ac3A1 VAL 112 H 0.08 0.63 0.24 -0.55 8.24 8.64 2ac3A1 VAL 112 HA 0.18 0.33 1.11 -0.75 4.13 5.00 2ac3A1 VAL 112 HB 0.08 -0.02 -0.22 -0.04 2.12 1.93 2ac3A1 VAL 112 HG13 0.11 0.00 -0.15 -0.04 0.97 0.89 2ac3A1 VAL 112 HG23 -0.07 -0.00 -0.35 -0.04 0.95 0.49 2ac3A1 LYS 113 H 0.26 0.64 0.33 -0.55 8.42 9.10 2ac3A1 LYS 113 HA -0.01 0.26 1.02 -0.75 4.32 4.84 2ac3A1 LYS 113 HB2 0.11 -0.02 0.07 -0.04 1.87 1.99 2ac3A1 LYS 113 HB3 0.32 -0.05 0.19 -0.04 1.79 2.20 2ac3A1 LYS 113 HG2 0.07 -0.01 -0.30 -0.04 1.46 1.17 2ac3A1 LYS 113 HG3 0.03 0.05 -0.09 -0.04 1.46 1.40 2ac3A1 LYS 113 HD2 0.23 0.00 -0.02 -0.04 1.69 1.87 2ac3A1 LYS 113 HD3 0.23 -0.06 -0.06 -0.04 1.68 1.75 2ac3A1 LYS 113 HE2 0.07 -0.06 -0.13 -0.04 2.99 2.84 2ac3A1 LYS 113 HE3 0.08 0.05 -0.07 -0.04 2.99 3.00 2ac3A1 ILE 114 H -0.02 0.80 0.35 -0.55 8.25 8.83 2ac3A1 ILE 114 HA -0.18 0.25 0.97 -0.75 4.18 4.47 2ac3A1 ILE 114 HB -0.08 -0.06 0.13 -0.04 1.89 1.84 2ac3A1 ILE 114 HG12 -0.01 -0.01 -0.21 -0.04 1.49 1.21 2ac3A1 ILE 114 HG13 -0.01 0.10 -0.14 -0.04 1.21 1.12 2ac3A1 ILE 114 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.39 2ac3A1 ILE 114 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 2ac3A1 ILE 115 H -0.09 0.67 0.29 -0.55 8.25 8.57 2ac3A1 ILE 115 HA 0.00 0.22 1.04 -0.75 4.18 4.68 2ac3A1 ILE 115 HB 0.16 -0.12 0.17 -0.04 1.89 2.05 2ac3A1 ILE 115 HG12 0.03 0.06 -0.12 -0.04 1.49 1.41 2ac3A1 ILE 115 HG13 0.04 -0.05 -0.36 -0.04 1.21 0.81 2ac3A1 ILE 115 HG23 0.04 0.03 -0.10 -0.04 0.93 0.87 2ac3A1 ILE 115 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2ac3A1 GLU 116 H -0.02 0.28 0.19 -0.55 8.60 8.50 2ac3A1 GLU 116 HA -0.12 0.11 0.72 -0.75 4.29 4.23 2ac3A1 GLU 116 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 2ac3A1 GLU 116 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 2ac3A1 GLU 116 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.25 2ac3A1 GLU 116 HG3 -0.09 0.05 0.05 -0.04 2.34 2.32 2ac3A1 LYS 117 H -0.18 0.64 0.14 -0.55 8.42 8.46 2ac3A1 LYS 117 HA -0.50 0.03 0.60 -0.75 4.32 3.70 2ac3A1 LYS 117 HB2 -0.20 -0.01 0.18 -0.04 1.87 1.81 2ac3A1 LYS 117 HB3 -0.26 -0.05 -0.00 -0.04 1.79 1.44 2ac3A1 LYS 117 HG2 -0.68 -0.05 -0.11 -0.04 1.46 0.57 2ac3A1 LYS 117 HG3 -0.52 -0.05 -0.32 -0.04 1.46 0.52 2ac3A1 LYS 117 HD2 -0.29 0.16 -0.06 -0.04 1.69 1.47 2ac3A1 LYS 117 HD3 -0.15 -0.06 -0.00 -0.04 1.68 1.43 2ac3A1 LYS 117 HE2 -0.72 -0.11 -0.10 -0.04 2.99 2.03 2ac3A1 LYS 117 HE3 -1.04 0.03 -0.16 -0.04 2.99 1.78 2ac3A1 GLN 118 H 0.06 0.28 0.10 -0.55 8.47 8.37 2ac3A1 GLN 118 HA 0.07 0.22 0.88 -0.75 4.36 4.77 2ac3A1 GLN 118 HB2 0.08 0.09 -0.03 -0.04 2.15 2.24 2ac3A1 GLN 118 HB3 0.07 0.00 -0.03 -0.04 2.02 2.01 2ac3A1 GLN 118 HG2 0.10 0.03 0.08 -0.04 2.40 2.57 2ac3A1 GLN 118 HG3 0.09 -0.01 -0.17 -0.04 2.39 2.25 2ac3A1 GLN 118 HE21 0.25 -0.00 -0.01 -0.04 6.97 7.16 2ac3A1 GLN 118 HE22 0.11 0.02 -0.04 -0.04 7.69 7.75 2ac3A1 PRO 119 HA 0.07 -0.11 0.67 -0.51 4.44 4.56 2ac3A1 PRO 119 HB2 0.03 0.04 0.03 -0.04 2.28 2.33 2ac3A1 PRO 119 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 2ac3A1 PRO 119 HG2 0.04 0.04 0.13 -0.04 2.03 2.20 2ac3A1 PRO 119 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 2ac3A1 PRO 119 HD2 0.05 0.11 0.23 -0.04 3.68 4.04 2ac3A1 PRO 119 HD3 0.07 0.17 0.12 -0.04 3.65 3.97 2ac3A1 GLY 120 H 0.01 0.17 0.08 -0.55 8.43 8.15 2ac3A1 GLY 120 HA2 -0.02 -0.03 0.55 -0.51 4.01 4.01 2ac3A1 GLY 120 HA3 -0.03 0.03 0.34 -0.51 4.01 3.83 2ac3A1 HIS 121 H -0.25 0.09 0.16 -0.55 8.41 7.87 2ac3A1 HIS 121 HA 0.01 0.19 0.50 -0.75 4.63 4.58 2ac3A1 HIS 121 HB2 0.07 0.02 0.12 -0.04 3.26 3.43 2ac3A1 HIS 121 HB3 0.05 0.07 0.18 -0.04 3.20 3.46 2ac3A1 HIS 121 HD2 0.17 0.02 -0.49 -0.04 6.97 6.62 2ac3A1 HIS 121 HE1 0.06 0.06 -0.07 -0.04 7.75 7.76 2ac3A1 ILE 122 H -0.20 0.03 -0.36 -0.55 8.25 7.16 2ac3A1 ILE 122 HA -0.12 -0.07 0.36 -0.75 4.18 3.60 2ac3A1 ILE 122 HB -0.03 0.06 0.05 -0.04 1.89 1.92 2ac3A1 ILE 122 HG12 0.00 0.11 -0.01 -0.04 1.49 1.56 2ac3A1 ILE 122 HG13 0.02 -0.29 -0.11 -0.04 1.21 0.79 2ac3A1 ILE 122 HG23 -0.00 0.04 -0.09 -0.04 0.93 0.84 2ac3A1 ILE 122 HD13 0.01 0.00 0.01 -0.04 0.88 0.85 2ac3A1 ARG 123 H -0.05 0.15 0.05 -0.55 8.46 8.05 2ac3A1 ARG 123 HA 0.31 0.14 0.28 -0.75 4.34 4.32 2ac3A1 ARG 123 HB2 0.54 0.05 0.02 -0.04 1.90 2.47 2ac3A1 ARG 123 HB3 0.48 0.06 0.06 -0.04 1.80 2.36 2ac3A1 ARG 123 HG2 0.11 -0.09 0.10 -0.04 1.67 1.75 2ac3A1 ARG 123 HG3 0.27 0.03 -0.07 -0.04 1.67 1.86 2ac3A1 ARG 123 HD2 0.23 0.03 0.00 -0.04 3.22 3.44 2ac3A1 ARG 123 HD3 0.13 0.02 0.00 -0.04 3.22 3.33 2ac3A1 SER 124 H 0.12 0.09 -0.23 -0.55 8.46 7.89 2ac3A1 SER 124 HA 0.32 0.07 0.38 -0.75 4.49 4.50 2ac3A1 SER 124 HB2 0.07 0.06 0.06 -0.04 3.95 4.11 2ac3A1 SER 124 HB3 0.08 -0.00 0.06 -0.04 3.93 4.03 2ac3A1 ARG 125 H 0.04 0.36 -0.36 -0.55 8.46 7.95 2ac3A1 ARG 125 HA 0.00 0.07 0.54 -0.75 4.34 4.19 2ac3A1 ARG 125 HB2 0.01 0.42 0.22 -0.04 1.90 2.52 2ac3A1 ARG 125 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.70 2ac3A1 ARG 125 HG2 0.00 -0.08 0.00 -0.04 1.67 1.55 2ac3A1 ARG 125 HG3 0.00 0.05 0.04 -0.04 1.67 1.72 2ac3A1 ARG 125 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2ac3A1 ARG 125 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 2ac3A1 VAL 126 H -0.11 0.29 -0.13 -0.55 8.24 7.74 2ac3A1 VAL 126 HA -0.27 0.06 0.44 -0.75 4.13 3.61 2ac3A1 VAL 126 HB -0.87 0.12 0.16 -0.04 2.12 1.48 2ac3A1 VAL 126 HG13 -1.20 -0.01 -0.11 -0.04 0.97 -0.39 2ac3A1 VAL 126 HG23 -0.34 0.03 -0.01 -0.04 0.95 0.59 2ac3A1 PHE 127 H -0.14 0.40 -0.08 -0.55 8.34 7.96 2ac3A1 PHE 127 HA -0.22 0.03 0.40 -0.75 4.62 4.07 2ac3A1 PHE 127 HB2 -0.03 0.04 0.11 -0.04 3.15 3.23 2ac3A1 PHE 127 HB3 -0.04 0.02 0.01 -0.04 3.06 3.01 2ac3A1 PHE 127 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.17 2ac3A1 PHE 127 HE2 0.35 -0.02 -0.07 -0.04 7.38 7.60 2ac3A1 PHE 127 HZ 0.30 0.01 -0.05 -0.04 7.32 7.53 2ac3A1 ARG 128 H 0.04 0.46 -0.28 -0.55 8.46 8.13 2ac3A1 ARG 128 HA 0.02 0.02 0.47 -0.75 4.34 4.09 2ac3A1 ARG 128 HB2 0.02 0.22 0.24 -0.04 1.90 2.34 2ac3A1 ARG 128 HB3 -0.01 0.05 0.02 -0.04 1.80 1.82 2ac3A1 ARG 128 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 2ac3A1 ARG 128 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2ac3A1 ARG 128 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2ac3A1 ARG 128 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2ac3A1 GLU 129 H -0.08 0.51 -0.18 -0.55 8.60 8.31 2ac3A1 GLU 129 HA -0.04 0.04 0.47 -0.75 4.29 4.00 2ac3A1 GLU 129 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.05 2ac3A1 GLU 129 HB3 -0.13 0.14 0.15 -0.04 1.99 2.10 2ac3A1 GLU 129 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.01 2ac3A1 GLU 129 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2ac3A1 VAL 130 H -0.22 0.51 -0.15 -0.55 8.24 7.83 2ac3A1 VAL 130 HA -0.18 0.01 0.39 -0.75 4.13 3.60 2ac3A1 VAL 130 HB -0.40 0.08 0.15 -0.04 2.12 1.92 2ac3A1 VAL 130 HG13 -0.40 -0.01 -0.12 -0.04 0.97 0.40 2ac3A1 VAL 130 HG23 -1.08 0.03 -0.03 -0.04 0.95 -0.17 2ac3A1 GLU 131 H -0.05 0.63 -0.09 -0.55 8.60 8.55 2ac3A1 GLU 131 HA 0.05 -0.01 0.40 -0.75 4.29 3.97 2ac3A1 GLU 131 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 2ac3A1 GLU 131 HB3 0.05 -0.02 0.01 -0.04 1.99 1.98 2ac3A1 GLU 131 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2ac3A1 GLU 131 HG3 0.00 0.07 0.07 -0.04 2.34 2.44 2ac3A1 MET 132 H 0.00 0.64 -0.12 -0.55 8.47 8.44 2ac3A1 MET 132 HA 0.02 0.03 0.46 -0.75 4.52 4.28 2ac3A1 MET 132 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.18 2ac3A1 MET 132 HB3 -0.01 0.05 0.15 -0.04 2.03 2.18 2ac3A1 MET 132 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.48 2ac3A1 MET 132 HG3 -0.01 0.00 -0.33 -0.04 2.56 2.18 2ac3A1 MET 132 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 2ac3A1 LEU 133 H 0.03 0.57 -0.15 -0.55 8.37 8.27 2ac3A1 LEU 133 HA 0.07 0.02 0.43 -0.75 4.35 4.11 2ac3A1 LEU 133 HB2 0.05 0.11 0.15 -0.04 1.64 1.91 2ac3A1 LEU 133 HB3 0.13 -0.07 -0.01 -0.04 1.64 1.65 2ac3A1 LEU 133 HG 0.06 0.13 0.07 -0.04 1.64 1.86 2ac3A1 LEU 133 HD13 0.18 -0.04 -0.08 -0.04 0.93 0.94 2ac3A1 LEU 133 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 2ac3A1 TYR 134 H 0.15 0.55 -0.17 -0.55 8.29 8.28 2ac3A1 TYR 134 HA 0.03 -0.02 0.44 -0.75 4.56 4.25 2ac3A1 TYR 134 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.05 2ac3A1 TYR 134 HB3 -0.00 0.13 0.21 -0.04 2.98 3.27 2ac3A1 TYR 134 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 2ac3A1 TYR 134 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 2ac3A1 GLN 135 H 0.11 0.59 -0.06 -0.55 8.47 8.57 2ac3A1 GLN 135 HA -0.14 -0.01 0.37 -0.75 4.36 3.82 2ac3A1 GLN 135 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 2ac3A1 GLN 135 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2ac3A1 GLN 135 HG2 0.05 -0.07 0.05 -0.04 2.40 2.39 2ac3A1 GLN 135 HG3 0.14 0.10 0.10 -0.04 2.39 2.69 2ac3A1 GLN 135 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.84 2ac3A1 GLN 135 HE22 0.08 -0.05 -0.04 -0.04 7.69 7.64 2ac3A1 CYS 136 H 0.03 0.27 -0.71 -0.55 8.50 7.54 2ac3A1 CYS 136 HA 0.06 0.15 0.73 -0.75 4.58 4.77 2ac3A1 CYS 136 HB2 0.07 0.09 0.06 -0.04 2.97 3.14 2ac3A1 CYS 136 HB3 0.13 -0.13 0.09 -0.04 2.97 3.02 2ac3A1 GLN 137 H 0.01 0.44 -0.15 -0.55 8.47 8.22 2ac3A1 GLN 137 HA 0.08 -0.00 0.48 -0.75 4.36 4.16 2ac3A1 GLN 137 HB2 -0.07 0.10 0.14 -0.04 2.15 2.28 2ac3A1 GLN 137 HB3 0.02 -0.12 0.11 -0.04 2.02 1.99 2ac3A1 GLN 137 HG2 0.05 0.29 0.23 -0.04 2.40 2.93 2ac3A1 GLN 137 HG3 0.07 -0.07 0.11 -0.04 2.39 2.46 2ac3A1 GLN 137 HE21 0.14 0.24 0.17 -0.04 6.97 7.48 2ac3A1 GLN 137 HE22 0.10 0.18 -0.06 -0.04 7.69 7.87 2ac3A1 GLY 138 H 0.00 0.06 0.19 -0.55 8.43 8.14 2ac3A1 GLY 138 HA2 -0.03 -0.05 0.25 -0.51 4.01 3.68 2ac3A1 GLY 138 HA3 0.02 0.18 0.50 -0.51 4.01 4.20 2ac3A1 HIS 139 H -0.14 0.22 0.18 -0.55 8.41 8.13 2ac3A1 HIS 139 HA -0.38 0.15 0.71 -0.75 4.63 4.36 2ac3A1 HIS 139 HB2 -2.05 0.19 -0.13 -0.04 3.26 1.23 2ac3A1 HIS 139 HB3 -0.67 0.01 0.03 -0.04 3.20 2.53 2ac3A1 HIS 139 HD2 -0.43 0.10 0.05 -0.04 6.97 6.65 2ac3A1 HIS 139 HE1 -0.07 0.01 -0.15 -0.04 7.75 7.49 2ac3A1 ARG 140 H -0.65 0.20 0.13 -0.55 8.46 7.58 2ac3A1 ARG 140 HA -0.12 0.09 0.36 -0.75 4.34 3.92 2ac3A1 ARG 140 HB2 -0.11 0.02 0.13 -0.04 1.90 1.89 2ac3A1 ARG 140 HB3 -0.20 0.01 0.13 -0.04 1.80 1.69 2ac3A1 ARG 140 HG2 -0.42 -0.02 0.07 -0.04 1.67 1.26 2ac3A1 ARG 140 HG3 -0.14 0.05 -0.17 -0.04 1.67 1.37 2ac3A1 ARG 140 HD2 -0.12 0.00 0.02 -0.04 3.22 3.08 2ac3A1 ARG 140 HD3 -0.11 0.02 0.00 -0.04 3.22 3.09 2ac3A1 ASN 141 H 0.31 0.01 -0.46 -0.55 8.53 7.83 2ac3A1 ASN 141 HA 0.02 0.34 1.07 -0.75 4.76 5.43 2ac3A1 ASN 141 HB2 0.18 -0.06 0.12 -0.04 2.88 3.08 2ac3A1 ASN 141 HB3 0.04 -0.02 0.21 -0.04 2.79 2.97 2ac3A1 ASN 141 HD21 -0.01 -0.12 0.04 -0.04 7.03 6.90 2ac3A1 ASN 141 HD22 -0.01 0.59 0.22 -0.04 7.74 8.50 2ac3A1 VAL 142 H 0.03 0.53 -0.14 -0.55 8.24 8.12 2ac3A1 VAL 142 HA 0.02 0.15 0.96 -0.75 4.13 4.51 2ac3A1 VAL 142 HB -0.01 -0.08 0.16 -0.04 2.12 2.16 2ac3A1 VAL 142 HG13 0.09 0.13 -0.09 -0.04 0.97 1.06 2ac3A1 VAL 142 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.86 2ac3A1 LEU 143 H 0.00 0.59 0.16 -0.55 8.37 8.57 2ac3A1 LEU 143 HA 0.05 -0.03 0.26 -0.75 4.35 3.88 2ac3A1 LEU 143 HB2 -0.05 0.03 -0.09 -0.04 1.64 1.48 2ac3A1 LEU 143 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 2ac3A1 LEU 143 HG 0.26 0.08 -0.27 -0.04 1.64 1.66 2ac3A1 LEU 143 HD13 0.10 0.03 -0.07 -0.04 0.93 0.95 2ac3A1 LEU 143 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.49 2ac3A1 GLU 144 H 0.13 0.06 0.16 -0.55 8.60 8.40 2ac3A1 GLU 144 HA 0.12 0.15 0.64 -0.75 4.29 4.45 2ac3A1 GLU 144 HB2 0.08 0.01 0.15 -0.04 2.09 2.29 2ac3A1 GLU 144 HB3 0.13 -0.10 0.06 -0.04 1.99 2.04 2ac3A1 GLU 144 HG2 0.08 -0.04 -0.00 -0.04 2.34 2.34 2ac3A1 GLU 144 HG3 0.09 0.16 0.03 -0.04 2.34 2.58 2ac3A1 LEU 145 H 0.13 0.23 0.19 -0.55 8.37 8.37 2ac3A1 LEU 145 HA -0.15 0.06 0.85 -0.75 4.35 4.35 2ac3A1 LEU 145 HB2 -0.04 0.00 0.01 -0.04 1.64 1.58 2ac3A1 LEU 145 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 2ac3A1 LEU 145 HG -0.10 0.02 -0.40 -0.04 1.64 1.12 2ac3A1 LEU 145 HD13 -0.58 0.02 -0.11 -0.04 0.93 0.22 2ac3A1 LEU 145 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 2ac3A1 ILE 146 H -0.11 0.87 0.47 -0.55 8.25 8.92 2ac3A1 ILE 146 HA 0.07 0.13 0.70 -0.75 4.18 4.32 2ac3A1 ILE 146 HB 0.01 0.04 -0.05 -0.04 1.89 1.86 2ac3A1 ILE 146 HG12 0.21 -0.07 -0.30 -0.04 1.49 1.30 2ac3A1 ILE 146 HG13 0.37 -0.02 -0.24 -0.04 1.21 1.27 2ac3A1 ILE 146 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 2ac3A1 ILE 146 HD13 0.17 0.01 -0.24 -0.04 0.88 0.78 2ac3A1 GLU 147 H -0.04 0.36 0.34 -0.55 8.60 8.72 2ac3A1 GLU 147 HA -0.00 0.16 0.41 -0.75 4.29 4.11 2ac3A1 GLU 147 HB2 -0.25 -0.06 0.11 -0.04 2.09 1.85 2ac3A1 GLU 147 HB3 -0.03 0.19 0.08 -0.04 1.99 2.19 2ac3A1 GLU 147 HG2 0.12 -0.08 -0.23 -0.04 2.34 2.12 2ac3A1 GLU 147 HG3 0.27 -0.02 -0.21 -0.04 2.34 2.33 2ac3A1 PHE 148 H -0.13 0.32 0.18 -0.55 8.34 8.15 2ac3A1 PHE 148 HA 0.01 0.23 0.96 -0.75 4.62 5.07 2ac3A1 PHE 148 HB2 -0.06 0.02 -0.14 -0.04 3.15 2.93 2ac3A1 PHE 148 HB3 -0.07 0.01 0.10 -0.04 3.06 3.06 2ac3A1 PHE 148 HD2 0.04 0.04 -0.03 -0.04 7.28 7.29 2ac3A1 PHE 148 HE2 0.14 -0.02 -0.10 -0.04 7.38 7.36 2ac3A1 PHE 148 HZ -0.50 -0.04 -0.12 -0.04 7.32 6.62 2ac3A1 PHE 149 H 0.26 0.72 0.40 -0.55 8.34 9.17 2ac3A1 PHE 149 HA -0.16 0.23 1.02 -0.75 4.62 4.95 2ac3A1 PHE 149 HB2 0.20 -0.05 0.14 -0.04 3.15 3.40 2ac3A1 PHE 149 HB3 0.12 -0.04 -0.03 -0.04 3.06 3.06 2ac3A1 PHE 149 HD2 0.13 0.07 -0.10 -0.04 7.28 7.34 2ac3A1 PHE 149 HE2 0.18 0.03 -0.27 -0.04 7.38 7.28 2ac3A1 PHE 149 HZ 0.17 -0.00 -0.16 -0.04 7.32 7.29 2ac3A1 GLU 150 H -0.10 0.26 0.18 -0.55 8.60 8.40 2ac3A1 GLU 150 HA -0.18 0.23 1.13 -0.75 4.29 4.73 2ac3A1 GLU 150 HB2 0.03 -0.02 0.01 -0.04 2.09 2.07 2ac3A1 GLU 150 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 2ac3A1 GLU 150 HG2 -0.19 0.04 -0.30 -0.04 2.34 1.84 2ac3A1 GLU 150 HG3 -0.82 0.04 0.02 -0.04 2.34 1.53 2ac3A1 GLU 151 H -0.24 0.77 0.33 -0.55 8.60 8.91 2ac3A1 GLU 151 HA -0.02 0.17 0.76 -0.75 4.29 4.45 2ac3A1 GLU 151 HB2 0.07 0.03 -0.01 -0.04 2.09 2.14 2ac3A1 GLU 151 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2ac3A1 GLU 151 HG2 0.06 0.02 0.07 -0.04 2.34 2.45 2ac3A1 GLU 151 HG3 0.10 0.25 -0.32 -0.04 2.34 2.33 2ac3A1 GLU 152 H -0.02 0.14 0.13 -0.55 8.60 8.31 2ac3A1 GLU 152 HA -0.04 0.06 0.41 -0.75 4.29 3.96 2ac3A1 GLU 152 HB2 -0.01 0.02 0.17 -0.04 2.09 2.22 2ac3A1 GLU 152 HB3 -0.02 -0.10 0.12 -0.04 1.99 1.95 2ac3A1 GLU 152 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2ac3A1 GLU 152 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.20 2ac3A1 ASP 153 H -0.09 0.01 -0.11 -0.55 8.40 7.67 2ac3A1 ASP 153 HA -0.13 0.26 1.01 -0.75 4.63 5.02 2ac3A1 ASP 153 HB2 -0.07 0.05 0.22 -0.04 2.71 2.87 2ac3A1 ASP 153 HB3 -0.05 0.04 -0.03 -0.04 2.70 2.63 2ac3A1 ARG 154 H -0.25 0.41 0.01 -0.55 8.46 8.08 2ac3A1 ARG 154 HA -0.28 0.20 0.95 -0.75 4.34 4.46 2ac3A1 ARG 154 HB2 -0.29 -0.14 -0.10 -0.04 1.90 1.33 2ac3A1 ARG 154 HB3 -0.76 0.10 -0.17 -0.04 1.80 0.93 2ac3A1 ARG 154 HG2 -0.25 0.05 -0.08 -0.04 1.67 1.34 2ac3A1 ARG 154 HG3 -0.17 -0.00 -0.39 -0.04 1.67 1.07 2ac3A1 ARG 154 HD2 -0.11 -0.07 -0.14 -0.04 3.22 2.87 2ac3A1 ARG 154 HD3 -0.44 0.02 -0.13 -0.04 3.22 2.63 2ac3A1 PHE 155 H -0.11 0.79 0.38 -0.55 8.34 8.84 2ac3A1 PHE 155 HA -0.08 0.27 0.97 -0.75 4.62 5.02 2ac3A1 PHE 155 HB2 -0.07 -0.03 0.17 -0.04 3.15 3.19 2ac3A1 PHE 155 HB3 0.10 0.02 0.04 -0.04 3.06 3.18 2ac3A1 PHE 155 HD2 -0.06 0.09 -0.03 -0.04 7.28 7.23 2ac3A1 PHE 155 HE2 -0.17 -0.02 -0.07 -0.04 7.38 7.09 2ac3A1 PHE 155 HZ 0.02 -0.07 -0.03 -0.04 7.32 7.21 2ac3A1 TYR 156 H 0.27 0.66 0.31 -0.55 8.29 8.98 2ac3A1 TYR 156 HA -0.07 0.29 0.89 -0.75 4.56 4.92 2ac3A1 TYR 156 HB2 -0.02 -0.08 0.13 -0.04 3.06 3.04 2ac3A1 TYR 156 HB3 -0.47 0.04 -0.10 -0.04 2.98 2.40 2ac3A1 TYR 156 HD2 -0.48 0.02 -0.18 -0.04 7.15 6.47 2ac3A1 TYR 156 HE2 -0.21 -0.03 -0.15 -0.04 6.85 6.42 2ac3A1 LEU 157 H 0.15 0.77 0.28 -0.55 8.37 9.02 2ac3A1 LEU 157 HA 0.16 0.20 1.11 -0.75 4.35 5.07 2ac3A1 LEU 157 HB2 0.22 -0.02 0.21 -0.04 1.64 2.01 2ac3A1 LEU 157 HB3 -0.14 0.03 -0.00 -0.04 1.64 1.49 2ac3A1 LEU 157 HG -0.01 0.02 -0.02 -0.04 1.64 1.59 2ac3A1 LEU 157 HD13 0.17 -0.01 -0.28 -0.04 0.93 0.77 2ac3A1 LEU 157 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 2ac3A1 VAL 158 H -0.02 1.06 0.41 -0.55 8.24 9.14 2ac3A1 VAL 158 HA 0.07 0.20 0.96 -0.75 4.13 4.61 2ac3A1 VAL 158 HB -0.01 -0.17 0.15 -0.04 2.12 2.04 2ac3A1 VAL 158 HG13 -0.29 0.01 -0.20 -0.04 0.97 0.45 2ac3A1 VAL 158 HG23 0.07 0.01 -0.23 -0.04 0.95 0.77 2ac3A1 PHE 159 H 0.35 0.89 0.47 -0.55 8.34 9.50 2ac3A1 PHE 159 HA 0.17 0.10 1.02 -0.75 4.62 5.16 2ac3A1 PHE 159 HB2 0.22 -0.02 0.05 -0.04 3.15 3.36 2ac3A1 PHE 159 HB3 0.21 0.09 0.08 -0.04 3.06 3.40 2ac3A1 PHE 159 HD2 0.16 0.09 -0.19 -0.04 7.28 7.29 2ac3A1 PHE 159 HE2 0.14 0.01 -0.09 -0.04 7.38 7.40 2ac3A1 PHE 159 HZ 0.14 0.01 -0.08 -0.04 7.32 7.34 2ac3A1 GLU 160 H 0.31 0.50 0.24 -0.55 8.60 9.10 2ac3A1 GLU 160 HA 0.26 0.06 0.66 -0.75 4.29 4.52 2ac3A1 GLU 160 HB2 0.08 0.05 0.06 -0.04 2.09 2.24 2ac3A1 GLU 160 HB3 0.17 0.03 0.13 -0.04 1.99 2.27 2ac3A1 GLU 160 HG2 0.18 -0.02 0.10 -0.04 2.34 2.56 2ac3A1 GLU 160 HG3 0.10 -0.00 -0.37 -0.04 2.34 2.03 2ac3A1 LYS 161 H 0.00 0.26 0.17 -0.55 8.42 8.30 2ac3A1 LYS 161 HA 0.11 0.11 0.72 -0.75 4.32 4.51 2ac3A1 LYS 161 HB2 0.06 -0.12 -0.40 -0.04 1.87 1.38 2ac3A1 LYS 161 HB3 -0.02 0.08 -0.11 -0.04 1.79 1.69 2ac3A1 LYS 161 HG2 0.03 0.03 -0.57 -0.04 1.46 0.90 2ac3A1 LYS 161 HG3 0.05 -0.02 -0.18 -0.04 1.46 1.27 2ac3A1 LYS 161 HD2 0.05 0.04 -0.18 -0.04 1.69 1.55 2ac3A1 LYS 161 HD3 0.02 -0.02 -0.17 -0.04 1.68 1.46 2ac3A1 LYS 161 HE2 0.03 0.04 -0.14 -0.04 2.99 2.88 2ac3A1 LYS 161 HE3 0.04 -0.00 -0.12 -0.04 2.99 2.86 2ac3A1 MET 162 H 0.08 0.17 0.01 -0.55 8.47 8.18 2ac3A1 MET 162 HA 0.00 0.12 0.65 -0.75 4.52 4.54 2ac3A1 MET 162 HB2 0.05 -0.06 0.05 -0.04 2.15 2.15 2ac3A1 MET 162 HB3 0.00 0.21 -0.23 -0.04 2.03 1.97 2ac3A1 MET 162 HG2 0.07 0.02 -0.20 -0.04 2.63 2.47 2ac3A1 MET 162 HG3 0.03 -0.00 -0.19 -0.04 2.56 2.35 2ac3A1 MET 162 HE3 -0.04 -0.01 -0.41 -0.04 2.10 1.61 2ac3A1 ARG 163 H -0.02 0.27 0.16 -0.55 8.46 8.32 2ac3A1 ARG 163 HA 0.02 -0.00 0.16 -0.75 4.34 3.77 2ac3A1 ARG 163 HB2 -0.01 0.25 0.15 -0.04 1.90 2.25 2ac3A1 ARG 163 HB3 0.02 -0.05 0.07 -0.04 1.80 1.80 2ac3A1 ARG 163 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.58 2ac3A1 ARG 163 HG3 -0.02 0.06 0.10 -0.04 1.67 1.77 2ac3A1 ARG 163 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.18 2ac3A1 ARG 163 HD3 0.00 0.02 0.06 -0.04 3.22 3.26 2ac3A1 GLY 164 H 0.03 0.33 -0.59 -0.55 8.43 7.65 2ac3A1 GLY 164 HA2 0.14 -0.01 0.15 -0.51 4.01 3.79 2ac3A1 GLY 164 HA3 0.14 0.12 -0.31 -0.51 4.01 3.45 2ac3A1 GLY 165 H 0.07 0.40 -0.31 -0.55 8.43 8.05 2ac3A1 GLY 165 HA2 0.08 0.01 0.29 -0.51 4.01 3.87 2ac3A1 GLY 165 HA3 0.10 0.04 0.47 -0.51 4.01 4.11 2ac3A1 SER 166 H 0.09 0.07 0.21 -0.55 8.46 8.28 2ac3A1 SER 166 HA 0.02 0.24 0.73 -0.75 4.49 4.73 2ac3A1 SER 166 HB2 0.07 0.17 0.17 -0.04 3.95 4.32 2ac3A1 SER 166 HB3 0.07 -0.05 0.21 -0.04 3.93 4.13 2ac3A1 ILE 167 H -0.05 0.90 0.41 -0.55 8.25 8.96 2ac3A1 ILE 167 HA -0.24 0.10 0.41 -0.75 4.18 3.70 2ac3A1 ILE 167 HB -0.16 0.09 0.06 -0.04 1.89 1.84 2ac3A1 ILE 167 HG12 -0.11 -0.06 -0.01 -0.04 1.49 1.27 2ac3A1 ILE 167 HG13 -0.30 0.01 0.07 -0.04 1.21 0.95 2ac3A1 ILE 167 HG23 -0.05 0.07 0.06 -0.04 0.93 0.97 2ac3A1 ILE 167 HD13 -0.25 0.01 -0.04 -0.04 0.88 0.56 2ac3A1 LEU 168 H 0.01 0.15 -0.44 -0.55 8.37 7.54 2ac3A1 LEU 168 HA -0.08 0.08 0.30 -0.75 4.35 3.89 2ac3A1 LEU 168 HB2 -0.01 -0.09 -0.11 -0.04 1.64 1.39 2ac3A1 LEU 168 HB3 0.01 0.02 -0.05 -0.04 1.64 1.57 2ac3A1 LEU 168 HG -0.32 0.04 -0.16 -0.04 1.64 1.17 2ac3A1 LEU 168 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 2ac3A1 LEU 168 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 2ac3A1 SER 169 H 0.09 0.35 -0.21 -0.55 8.46 8.14 2ac3A1 SER 169 HA 0.13 0.06 0.51 -0.75 4.49 4.43 2ac3A1 SER 169 HB2 0.10 0.01 0.07 -0.04 3.95 4.09 2ac3A1 SER 169 HB3 0.12 -0.09 0.10 -0.04 3.93 4.02 2ac3A1 HIS 170 H 0.37 0.20 -0.33 -0.55 8.41 8.10 2ac3A1 HIS 170 HA 0.12 0.09 0.51 -0.75 4.63 4.60 2ac3A1 HIS 170 HB2 0.12 0.15 0.15 -0.04 3.26 3.65 2ac3A1 HIS 170 HB3 0.38 -0.07 -0.08 -0.04 3.20 3.40 2ac3A1 HIS 170 HD2 0.05 0.00 -0.03 -0.04 6.97 6.95 2ac3A1 HIS 170 HE1 0.06 0.20 -0.10 -0.04 7.75 7.87 2ac3A1 ILE 171 H 0.21 0.55 -0.03 -0.55 8.25 8.43 2ac3A1 ILE 171 HA 0.13 0.02 0.37 -0.75 4.18 3.94 2ac3A1 ILE 171 HB -0.07 0.06 0.11 -0.04 1.89 1.96 2ac3A1 ILE 171 HG12 0.29 0.07 -0.10 -0.04 1.49 1.71 2ac3A1 ILE 171 HG13 0.36 -0.02 -0.03 -0.04 1.21 1.48 2ac3A1 ILE 171 HG23 0.05 0.04 -0.17 -0.04 0.93 0.82 2ac3A1 ILE 171 HD13 0.06 -0.04 -0.13 -0.04 0.88 0.73 2ac3A1 HIS 172 H -0.10 0.41 -0.24 -0.55 8.41 7.94 2ac3A1 HIS 172 HA 0.03 0.04 0.35 -0.75 4.63 4.30 2ac3A1 HIS 172 HB2 0.04 0.10 0.10 -0.04 3.26 3.46 2ac3A1 HIS 172 HB3 0.02 -0.04 0.04 -0.04 3.20 3.18 2ac3A1 HIS 172 HD2 0.05 -0.07 -0.05 -0.04 6.97 6.86 2ac3A1 HIS 172 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 2ac3A1 LYS 173 H 0.07 0.25 -0.47 -0.55 8.42 7.71 2ac3A1 LYS 173 HA 0.02 0.22 0.99 -0.75 4.32 4.79 2ac3A1 LYS 173 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.86 2ac3A1 LYS 173 HB3 0.02 -0.05 0.01 -0.04 1.79 1.72 2ac3A1 LYS 173 HG2 -0.01 0.19 0.18 -0.04 1.46 1.78 2ac3A1 LYS 173 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.36 2ac3A1 LYS 173 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.55 2ac3A1 LYS 173 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 2ac3A1 LYS 173 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2ac3A1 LYS 173 HE3 -0.08 0.04 -0.08 -0.04 2.99 2.83 2ac3A1 ARG 174 H -0.08 0.48 0.04 -0.55 8.46 8.34 2ac3A1 ARG 174 HA -0.19 0.12 0.88 -0.75 4.34 4.39 2ac3A1 ARG 174 HB2 -0.70 0.05 -0.01 -0.04 1.90 1.20 2ac3A1 ARG 174 HB3 -0.71 0.12 0.04 -0.04 1.80 1.21 2ac3A1 ARG 174 HG2 -0.07 -0.01 -0.13 -0.04 1.67 1.41 2ac3A1 ARG 174 HG3 0.00 -0.11 -0.06 -0.04 1.67 1.47 2ac3A1 ARG 174 HD2 -0.14 0.07 0.06 -0.04 3.22 3.17 2ac3A1 ARG 174 HD3 -0.05 -0.06 -0.01 -0.04 3.22 3.06 2ac3A1 ARG 175 H -0.11 0.51 -0.02 -0.55 8.46 8.28 2ac3A1 ARG 175 HA -0.00 0.09 0.41 -0.75 4.34 4.09 2ac3A1 ARG 175 HB2 -0.03 -0.03 -0.22 -0.04 1.90 1.58 2ac3A1 ARG 175 HB3 0.02 0.06 0.23 -0.04 1.80 2.07 2ac3A1 ARG 175 HG2 0.09 -0.05 -0.00 -0.04 1.67 1.67 2ac3A1 ARG 175 HG3 0.08 0.03 0.09 -0.04 1.67 1.83 2ac3A1 ARG 175 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.16 2ac3A1 ARG 175 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 2ac3A1 HIS 176 H -0.51 0.62 -0.44 -0.55 8.41 7.54 2ac3A1 HIS 176 HA -0.19 0.07 0.34 -0.75 4.63 4.10 2ac3A1 HIS 176 HB2 -0.13 0.13 -0.08 -0.04 3.26 3.14 2ac3A1 HIS 176 HB3 -0.13 0.08 -0.35 -0.04 3.20 2.75 2ac3A1 HIS 176 HD2 -0.09 -0.03 -0.19 -0.04 6.97 6.61 2ac3A1 HIS 176 HE1 -0.05 -0.12 -0.07 -0.04 7.75 7.47 2ac3A1 PHE 177 H 0.19 0.74 0.29 -0.55 8.34 9.01 2ac3A1 PHE 177 HA -0.07 0.11 0.76 -0.75 4.62 4.67 2ac3A1 PHE 177 HB2 0.03 0.03 -0.03 -0.04 3.15 3.13 2ac3A1 PHE 177 HB3 0.01 -0.16 0.05 -0.04 3.06 2.92 2ac3A1 PHE 177 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 2ac3A1 PHE 177 HE2 0.05 0.00 -0.16 -0.04 7.38 7.22 2ac3A1 PHE 177 HZ 0.10 -0.10 -0.53 -0.04 7.32 6.75 2ac3A1 ASN 178 H 0.13 0.05 0.18 -0.55 8.53 8.35 2ac3A1 ASN 178 HA 0.10 0.30 0.80 -0.75 4.76 5.21 2ac3A1 ASN 178 HB2 0.06 -0.07 0.22 -0.04 2.88 3.05 2ac3A1 ASN 178 HB3 0.05 0.15 0.14 -0.04 2.79 3.09 2ac3A1 ASN 178 HD21 0.03 0.01 0.06 -0.04 7.03 7.09 2ac3A1 ASN 178 HD22 0.03 0.13 0.08 -0.04 7.74 7.94 2ac3A1 GLU 179 H 0.09 0.20 0.19 -0.55 8.60 8.54 2ac3A1 GLU 179 HA 0.32 0.14 0.26 -0.75 4.29 4.26 2ac3A1 GLU 179 HB2 0.14 -0.01 0.13 -0.04 2.09 2.32 2ac3A1 GLU 179 HB3 0.48 0.03 0.06 -0.04 1.99 2.52 2ac3A1 GLU 179 HG2 0.19 0.10 0.06 -0.04 2.34 2.65 2ac3A1 GLU 179 HG3 0.09 0.05 0.15 -0.04 2.34 2.59 2ac3A1 LEU 180 H 0.01 0.08 -0.08 -0.55 8.37 7.82 2ac3A1 LEU 180 HA -0.18 0.13 0.50 -0.75 4.35 4.05 2ac3A1 LEU 180 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.64 2ac3A1 LEU 180 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.56 2ac3A1 LEU 180 HG -0.08 0.05 0.04 -0.04 1.64 1.61 2ac3A1 LEU 180 HD13 -0.10 0.00 0.02 -0.04 0.93 0.81 2ac3A1 LEU 180 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 2ac3A1 GLU 181 H 0.02 0.05 -0.19 -0.55 8.60 7.93 2ac3A1 GLU 181 HA -0.03 0.04 0.38 -0.75 4.29 3.93 2ac3A1 GLU 181 HB2 0.13 0.16 0.12 -0.04 2.09 2.45 2ac3A1 GLU 181 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2ac3A1 GLU 181 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 2ac3A1 GLU 181 HG3 0.05 -0.08 0.08 -0.04 2.34 2.36 2ac3A1 ALA 182 H 0.09 0.58 -0.15 -0.55 8.40 8.37 2ac3A1 ALA 182 HA 0.00 0.01 0.31 -0.75 4.34 3.90 2ac3A1 ALA 182 HB3 0.28 0.03 -0.05 -0.04 1.41 1.63 2ac3A1 SER 183 H -0.18 0.48 -0.34 -0.55 8.46 7.87 2ac3A1 SER 183 HA -0.28 0.02 0.39 -0.75 4.49 3.87 2ac3A1 SER 183 HB2 -0.78 -0.06 0.12 -0.04 3.95 3.19 2ac3A1 SER 183 HB3 -1.67 0.06 0.13 -0.04 3.93 2.42 2ac3A1 VAL 184 H -0.13 0.43 -0.14 -0.55 8.24 7.85 2ac3A1 VAL 184 HA -0.08 0.07 0.50 -0.75 4.13 3.86 2ac3A1 VAL 184 HB -0.07 0.05 0.06 -0.04 2.12 2.12 2ac3A1 VAL 184 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 2ac3A1 VAL 184 HG23 -0.09 0.08 0.05 -0.04 0.95 0.94 2ac3A1 VAL 185 H -0.07 0.41 -0.15 -0.55 8.24 7.88 2ac3A1 VAL 185 HA -0.06 -0.00 0.46 -0.75 4.13 3.77 2ac3A1 VAL 185 HB -0.06 0.12 0.10 -0.04 2.12 2.24 2ac3A1 VAL 185 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 2ac3A1 VAL 185 HG23 -0.18 0.07 -0.08 -0.04 0.95 0.71 2ac3A1 VAL 186 H 0.04 0.60 -0.12 -0.55 8.24 8.20 2ac3A1 VAL 186 HA 0.04 -0.03 0.37 -0.75 4.13 3.76 2ac3A1 VAL 186 HB 0.19 0.13 0.10 -0.04 2.12 2.50 2ac3A1 VAL 186 HG13 0.15 -0.01 -0.17 -0.04 0.97 0.90 2ac3A1 VAL 186 HG23 0.20 0.05 0.01 -0.04 0.95 1.16 2ac3A1 GLN 187 H -0.00 0.56 -0.21 -0.55 8.47 8.27 2ac3A1 GLN 187 HA 0.03 0.03 0.42 -0.75 4.36 4.08 2ac3A1 GLN 187 HB2 -0.04 0.11 0.15 -0.04 2.15 2.33 2ac3A1 GLN 187 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 2ac3A1 GLN 187 HG2 0.00 -0.06 -0.12 -0.04 2.40 2.19 2ac3A1 GLN 187 HG3 0.01 0.04 0.00 -0.04 2.39 2.40 2ac3A1 GLN 187 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2ac3A1 GLN 187 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2ac3A1 ASP 188 H -0.01 0.67 -0.08 -0.55 8.40 8.43 2ac3A1 ASP 188 HA 0.02 0.00 0.50 -0.75 4.63 4.39 2ac3A1 ASP 188 HB2 -0.03 0.13 0.26 -0.04 2.71 3.03 2ac3A1 ASP 188 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 2ac3A1 VAL 189 H -0.01 0.67 -0.04 -0.55 8.24 8.30 2ac3A1 VAL 189 HA -0.03 0.03 0.43 -0.75 4.13 3.81 2ac3A1 VAL 189 HB -0.01 0.08 0.09 -0.04 2.12 2.24 2ac3A1 VAL 189 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.74 2ac3A1 VAL 189 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 2ac3A1 ALA 190 H 0.01 0.77 -0.07 -0.55 8.40 8.57 2ac3A1 ALA 190 HA -0.01 -0.05 0.53 -0.75 4.34 4.05 2ac3A1 ALA 190 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 2ac3A1 SER 191 H 0.02 0.51 -0.30 -0.55 8.46 8.14 2ac3A1 SER 191 HA 0.04 0.01 0.46 -0.75 4.49 4.24 2ac3A1 SER 191 HB2 0.14 0.11 0.18 -0.04 3.95 4.34 2ac3A1 SER 191 HB3 0.23 -0.08 0.04 -0.04 3.93 4.07 2ac3A1 ALA 192 H -0.04 0.54 -0.05 -0.55 8.40 8.30 2ac3A1 ALA 192 HA -0.56 -0.01 0.43 -0.75 4.34 3.45 2ac3A1 ALA 192 HB3 -0.05 0.04 0.12 -0.04 1.41 1.47 2ac3A1 LEU 193 H -0.11 0.60 -0.14 -0.55 8.37 8.18 2ac3A1 LEU 193 HA -0.26 0.01 0.43 -0.75 4.35 3.77 2ac3A1 LEU 193 HB2 -0.15 0.09 0.19 -0.04 1.64 1.73 2ac3A1 LEU 193 HB3 -0.51 -0.09 0.04 -0.04 1.64 1.03 2ac3A1 LEU 193 HG -0.08 0.26 0.07 -0.04 1.64 1.85 2ac3A1 LEU 193 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 2ac3A1 LEU 193 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.82 2ac3A1 ASP 194 H -0.10 0.72 -0.11 -0.55 8.40 8.36 2ac3A1 ASP 194 HA -0.04 -0.09 0.48 -0.75 4.63 4.23 2ac3A1 ASP 194 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 2ac3A1 ASP 194 HB3 0.02 0.16 0.10 -0.04 2.70 2.93 2ac3A1 PHE 195 H -0.02 0.43 -0.33 -0.55 8.34 7.88 2ac3A1 PHE 195 HA -0.05 0.01 0.46 -0.75 4.62 4.28 2ac3A1 PHE 195 HB2 -0.33 -0.05 0.11 -0.04 3.15 2.84 2ac3A1 PHE 195 HB3 -0.45 0.18 0.23 -0.04 3.06 2.98 2ac3A1 PHE 195 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.15 2ac3A1 PHE 195 HE2 0.02 0.14 -0.09 -0.04 7.38 7.40 2ac3A1 PHE 195 HZ 0.01 0.27 -0.29 -0.04 7.32 7.27 2ac3A1 LEU 196 H -0.04 0.50 -0.00 -0.55 8.37 8.28 2ac3A1 LEU 196 HA -0.26 0.07 0.43 -0.75 4.35 3.84 2ac3A1 LEU 196 HB2 -0.08 -0.03 0.23 -0.04 1.64 1.71 2ac3A1 LEU 196 HB3 0.02 0.08 -0.04 -0.04 1.64 1.66 2ac3A1 LEU 196 HG 0.07 0.22 0.06 -0.04 1.64 1.95 2ac3A1 LEU 196 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 2ac3A1 LEU 196 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2ac3A1 HIS 197 H -0.10 0.70 0.09 -0.55 8.41 8.55 2ac3A1 HIS 197 HA -0.03 0.06 0.33 -0.75 4.63 4.24 2ac3A1 HIS 197 HB2 -0.00 -0.01 0.18 -0.04 3.26 3.40 2ac3A1 HIS 197 HB3 -0.00 -0.05 0.06 -0.04 3.20 3.16 2ac3A1 HIS 197 HD2 0.01 0.33 0.19 -0.04 6.97 7.45 2ac3A1 HIS 197 HE1 0.05 -0.08 0.03 -0.04 7.75 7.71 2ac3A1 ASN 198 H 0.00 0.53 -0.28 -0.55 8.53 8.23 2ac3A1 ASN 198 HA -0.00 -0.05 0.43 -0.75 4.76 4.39 2ac3A1 ASN 198 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 2ac3A1 ASN 198 HB3 -0.07 0.17 0.13 -0.04 2.79 2.99 2ac3A1 ASN 198 HD21 0.00 -0.05 0.06 -0.04 7.03 6.99 2ac3A1 ASN 198 HD22 0.01 -0.04 0.10 -0.04 7.74 7.76 2ac3A1 LYS 199 H -0.15 0.43 -0.39 -0.55 8.42 7.75 2ac3A1 LYS 199 HA -0.10 0.06 0.76 -0.75 4.32 4.29 2ac3A1 LYS 199 HB2 -0.27 0.12 0.19 -0.04 1.87 1.86 2ac3A1 LYS 199 HB3 -0.16 -0.07 0.17 -0.04 1.79 1.69 2ac3A1 LYS 199 HG2 -0.20 -0.07 0.06 -0.04 1.46 1.21 2ac3A1 LYS 199 HG3 -0.29 -0.06 -0.05 -0.04 1.46 1.01 2ac3A1 LYS 199 HD2 -0.73 -0.08 -0.01 -0.04 1.69 0.83 2ac3A1 LYS 199 HD3 -1.19 0.09 -0.05 -0.04 1.68 0.49 2ac3A1 LYS 199 HE2 -0.36 0.03 0.06 -0.04 2.99 2.68 2ac3A1 LYS 199 HE3 -0.29 -0.07 0.04 -0.04 2.99 2.62 2ac3A1 GLY 200 H -0.03 0.47 -0.38 -0.55 8.43 7.94 2ac3A1 GLY 200 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 2ac3A1 GLY 200 HA3 -0.03 0.02 0.51 -0.51 4.01 4.00 2ac3A1 ILE 201 H -0.00 0.50 -0.11 -0.55 8.25 8.09 2ac3A1 ILE 201 HA -0.00 0.12 0.84 -0.75 4.18 4.39 2ac3A1 ILE 201 HB -0.03 0.02 -0.04 -0.04 1.89 1.80 2ac3A1 ILE 201 HG12 -0.02 -0.05 -0.10 -0.04 1.49 1.28 2ac3A1 ILE 201 HG13 -0.03 0.06 -0.54 -0.04 1.21 0.66 2ac3A1 ILE 201 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.61 2ac3A1 ILE 201 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.66 2ac3A1 ALA 202 H 0.02 0.19 0.09 -0.55 8.40 8.15 2ac3A1 ALA 202 HA 0.21 0.10 0.85 -0.75 4.34 4.75 2ac3A1 ALA 202 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 2ac3A1 HIS 203 H 0.27 0.08 0.13 -0.55 8.41 8.34 2ac3A1 HIS 203 HA 0.03 0.20 0.51 -0.75 4.63 4.61 2ac3A1 HIS 203 HB2 0.03 0.08 0.10 -0.04 3.26 3.44 2ac3A1 HIS 203 HB3 0.06 -0.19 0.16 -0.04 3.20 3.17 2ac3A1 HIS 203 HD2 -0.02 0.03 -0.07 -0.04 6.97 6.86 2ac3A1 HIS 203 HE1 -0.01 0.14 -0.13 -0.04 7.75 7.71 2ac3A1 ARG 204 H 0.22 0.03 0.04 -0.55 8.46 8.19 2ac3A1 ARG 204 HA 0.10 -0.01 0.27 -0.75 4.34 3.94 2ac3A1 ARG 204 HB2 0.03 0.36 -0.00 -0.04 1.90 2.24 2ac3A1 ARG 204 HB3 0.03 -0.02 0.08 -0.04 1.80 1.86 2ac3A1 ARG 204 HG2 0.03 -0.04 -0.07 -0.04 1.67 1.56 2ac3A1 ARG 204 HG3 0.03 -0.02 -0.58 -0.04 1.67 1.07 2ac3A1 ARG 204 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.15 2ac3A1 ARG 204 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2ac3A1 ASP 205 H 0.67 0.09 -0.62 -0.55 8.40 7.99 2ac3A1 ASP 205 HA 0.12 0.21 0.64 -0.75 4.63 4.84 2ac3A1 ASP 205 HB2 0.10 0.08 -0.20 -0.04 2.71 2.65 2ac3A1 ASP 205 HB3 0.20 -0.03 0.05 -0.04 2.70 2.88 2ac3A1 LEU 206 H 0.06 0.08 -0.11 -0.55 8.37 7.85 2ac3A1 LEU 206 HA -0.36 0.11 0.52 -0.75 4.35 3.87 2ac3A1 LEU 206 HB2 -0.17 -0.11 0.09 -0.04 1.64 1.41 2ac3A1 LEU 206 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 2ac3A1 LEU 206 HG -0.10 0.02 -0.18 -0.04 1.64 1.34 2ac3A1 LEU 206 HD13 -0.31 0.01 0.00 -0.04 0.93 0.58 2ac3A1 LEU 206 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2ac3A1 LYS 207 H -0.08 0.28 0.23 -0.55 8.42 8.30 2ac3A1 LYS 207 HA 0.02 0.17 0.43 -0.75 4.32 4.18 2ac3A1 LYS 207 HB2 0.05 -0.03 0.11 -0.04 1.87 1.95 2ac3A1 LYS 207 HB3 0.05 0.21 -0.06 -0.04 1.79 1.95 2ac3A1 LYS 207 HG2 0.05 0.24 -0.24 -0.04 1.46 1.47 2ac3A1 LYS 207 HG3 0.04 -0.25 -0.11 -0.04 1.46 1.10 2ac3A1 LYS 207 HD2 0.07 -0.03 -0.06 -0.04 1.69 1.64 2ac3A1 LYS 207 HD3 0.08 0.07 -0.15 -0.04 1.68 1.63 2ac3A1 LYS 207 HE2 0.09 0.09 -0.06 -0.04 2.99 3.07 2ac3A1 LYS 207 HE3 0.08 -0.08 -0.07 -0.04 2.99 2.87 2ac3A1 PRO 208 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2ac3A1 PRO 208 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 2ac3A1 PRO 208 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.01 2ac3A1 PRO 208 HG2 0.03 0.12 0.05 -0.04 2.03 2.19 2ac3A1 PRO 208 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 2ac3A1 PRO 208 HD2 0.04 0.11 0.18 -0.04 3.68 3.97 2ac3A1 PRO 208 HD3 0.03 0.19 0.18 -0.04 3.65 4.02 2ac3A1 GLU 209 H 0.04 0.17 -0.16 -0.55 8.60 8.10 2ac3A1 GLU 209 HA 0.05 0.01 0.56 -0.75 4.29 4.16 2ac3A1 GLU 209 HB2 0.08 0.05 0.05 -0.04 2.09 2.24 2ac3A1 GLU 209 HB3 0.07 0.01 0.10 -0.04 1.99 2.13 2ac3A1 GLU 209 HG2 0.06 -0.04 -0.05 -0.04 2.34 2.27 2ac3A1 GLU 209 HG3 0.08 0.07 -0.03 -0.04 2.34 2.42 2ac3A1 ASN 210 H 0.01 0.25 -0.37 -0.55 8.53 7.87 2ac3A1 ASN 210 HA -0.03 0.10 0.77 -0.75 4.76 4.86 2ac3A1 ASN 210 HB2 -0.05 -0.10 0.23 -0.04 2.88 2.92 2ac3A1 ASN 210 HB3 -0.02 0.13 0.32 -0.04 2.79 3.18 2ac3A1 ASN 210 HD21 0.12 -0.11 0.03 -0.04 7.03 7.02 2ac3A1 ASN 210 HD22 0.14 0.49 0.19 -0.04 7.74 8.52 2ac3A1 ILE 211 H -0.02 0.45 -0.25 -0.55 8.25 7.87 2ac3A1 ILE 211 HA -0.06 0.22 0.98 -0.75 4.18 4.56 2ac3A1 ILE 211 HB -0.06 -0.04 0.18 -0.04 1.89 1.94 2ac3A1 ILE 211 HG12 -0.08 0.03 -0.09 -0.04 1.49 1.32 2ac3A1 ILE 211 HG13 -0.08 -0.02 -0.39 -0.04 1.21 0.69 2ac3A1 ILE 211 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 2ac3A1 ILE 211 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.58 2ac3A1 LEU 212 H -0.05 0.76 0.31 -0.55 8.37 8.85 2ac3A1 LEU 212 HA -0.02 0.16 0.81 -0.75 4.35 4.55 2ac3A1 LEU 212 HB2 -0.02 0.13 0.06 -0.04 1.64 1.77 2ac3A1 LEU 212 HB3 0.01 -0.01 -0.15 -0.04 1.64 1.45 2ac3A1 LEU 212 HG 0.08 -0.01 -0.18 -0.04 1.64 1.49 2ac3A1 LEU 212 HD13 0.07 -0.03 -0.32 -0.04 0.93 0.62 2ac3A1 LEU 212 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 2ac3A1 CYS 213 H -0.04 0.87 0.15 -0.55 8.50 8.93 2ac3A1 CYS 213 HA -0.10 0.22 0.93 -0.75 4.58 4.87 2ac3A1 CYS 213 HB2 -0.10 0.06 -0.14 -0.04 2.97 2.75 2ac3A1 CYS 213 HB3 -0.11 0.09 -0.05 -0.04 2.97 2.86 2ac3A1 GLU 214 H -0.09 0.62 0.16 -0.55 8.60 8.75 2ac3A1 GLU 214 HA -0.12 -0.05 0.38 -0.75 4.29 3.74 2ac3A1 GLU 214 HB2 -0.15 0.01 -0.01 -0.04 2.09 1.90 2ac3A1 GLU 214 HB3 -0.29 0.07 0.04 -0.04 1.99 1.77 2ac3A1 GLU 214 HG2 -0.85 0.00 -0.24 -0.04 2.34 1.21 2ac3A1 GLU 214 HG3 -0.24 -0.04 0.04 -0.04 2.34 2.06 2ac3A1 HIS 215 H 0.01 0.23 -0.20 -0.55 8.41 7.90 2ac3A1 HIS 215 HA 0.04 0.21 0.77 -0.75 4.63 4.89 2ac3A1 HIS 215 HB2 0.05 0.15 0.02 -0.04 3.26 3.45 2ac3A1 HIS 215 HB3 0.04 -0.10 0.01 -0.04 3.20 3.11 2ac3A1 HIS 215 HD2 -0.00 0.21 -0.14 -0.04 6.97 7.00 2ac3A1 HIS 215 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.66 2ac3A1 PRO 216 HA 0.12 0.23 0.72 -0.51 4.44 5.01 2ac3A1 PRO 216 HB2 0.01 0.00 -0.01 -0.04 2.28 2.25 2ac3A1 PRO 216 HB3 0.04 0.16 0.10 -0.04 2.02 2.28 2ac3A1 PRO 216 HG2 0.06 -0.01 -0.01 -0.04 2.03 2.03 2ac3A1 PRO 216 HG3 0.05 0.07 0.01 -0.04 2.03 2.12 2ac3A1 PRO 216 HD2 0.15 0.04 0.16 -0.04 3.68 3.98 2ac3A1 PRO 216 HD3 0.09 0.16 -0.05 -0.04 3.65 3.80 2ac3A1 ASN 217 H 0.14 0.03 -0.31 -0.55 8.53 7.85 2ac3A1 ASN 217 HA 0.02 0.26 0.79 -0.75 4.76 5.08 2ac3A1 ASN 217 HB2 0.01 0.00 0.14 -0.04 2.88 2.99 2ac3A1 ASN 217 HB3 0.02 0.04 -0.09 -0.04 2.79 2.71 2ac3A1 ASN 217 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 2ac3A1 ASN 217 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 2ac3A1 GLN 218 H 0.21 0.37 -0.28 -0.55 8.47 8.23 2ac3A1 GLN 218 HA 0.08 0.06 0.60 -0.75 4.36 4.35 2ac3A1 GLN 218 HB2 -0.04 0.11 -0.17 -0.04 2.15 2.01 2ac3A1 GLN 218 HB3 0.00 -0.07 -0.08 -0.04 2.02 1.84 2ac3A1 GLN 218 HG2 0.04 0.23 -0.08 -0.04 2.40 2.54 2ac3A1 GLN 218 HG3 -0.00 -0.10 0.07 -0.04 2.39 2.31 2ac3A1 GLN 218 HE21 -0.11 -0.08 0.02 -0.04 6.97 6.75 2ac3A1 GLN 218 HE22 0.03 0.55 0.18 -0.04 7.69 8.41 2ac3A1 VAL 219 H 0.05 0.10 0.10 -0.55 8.24 7.94 2ac3A1 VAL 219 HA -0.09 0.15 0.14 -0.75 4.13 3.57 2ac3A1 VAL 219 HB -0.10 0.00 0.02 -0.04 2.12 2.01 2ac3A1 VAL 219 HG13 -0.18 -0.03 -0.16 -0.04 0.97 0.56 2ac3A1 VAL 219 HG23 -0.71 0.00 -0.04 -0.04 0.95 0.17 2ac3A1 SER 220 H -0.00 0.11 -0.16 -0.55 8.46 7.86 2ac3A1 SER 220 HA -0.05 0.24 0.35 -0.75 4.49 4.27 2ac3A1 SER 220 HB2 -0.04 -0.03 -0.05 -0.04 3.95 3.80 2ac3A1 SER 220 HB3 -0.07 0.00 -0.25 -0.04 3.93 3.57 2ac3A1 PRO 221 HA -0.02 0.03 0.35 -0.51 4.44 4.29 2ac3A1 PRO 221 HB2 -0.04 -0.00 0.00 -0.04 2.28 2.20 2ac3A1 PRO 221 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 2ac3A1 PRO 221 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 2ac3A1 PRO 221 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2ac3A1 PRO 221 HD2 0.18 0.02 0.20 -0.04 3.68 4.05 2ac3A1 PRO 221 HD3 0.14 0.16 0.37 -0.04 3.65 4.28 2ac3A1 VAL 222 H -0.04 0.17 0.23 -0.55 8.24 8.05 2ac3A1 VAL 222 HA -0.07 0.31 0.99 -0.75 4.13 4.62 2ac3A1 VAL 222 HB -0.08 0.02 0.05 -0.04 2.12 2.07 2ac3A1 VAL 222 HG13 -0.13 -0.05 -0.07 -0.04 0.97 0.69 2ac3A1 VAL 222 HG23 -0.05 -0.03 -0.05 -0.04 0.95 0.78 2ac3A1 LYS 223 H -0.04 0.60 0.32 -0.55 8.42 8.74 2ac3A1 LYS 223 HA -0.01 0.24 0.66 -0.75 4.32 4.45 2ac3A1 LYS 223 HB2 -0.01 -0.08 -0.14 -0.04 1.87 1.59 2ac3A1 LYS 223 HB3 -0.00 -0.03 -0.43 -0.04 1.79 1.28 2ac3A1 LYS 223 HG2 -0.01 0.23 -0.03 -0.04 1.46 1.61 2ac3A1 LYS 223 HG3 -0.02 -0.10 -0.36 -0.04 1.46 0.93 2ac3A1 LYS 223 HD2 0.01 -0.13 -0.21 -0.04 1.69 1.32 2ac3A1 LYS 223 HD3 0.01 0.14 -0.50 -0.04 1.68 1.29 2ac3A1 LYS 223 HE2 -0.02 0.33 0.03 -0.04 2.99 3.28 2ac3A1 LYS 223 HE3 -0.02 -0.09 -0.09 -0.04 2.99 2.75 2ac3A1 ILE 224 H -0.01 0.74 0.36 -0.55 8.25 8.78 2ac3A1 ILE 224 HA -0.06 0.28 1.10 -0.75 4.18 4.75 2ac3A1 ILE 224 HB -0.06 0.06 0.21 -0.04 1.89 2.06 2ac3A1 ILE 224 HG12 0.00 0.18 0.24 -0.04 1.49 1.87 2ac3A1 ILE 224 HG13 0.05 -0.02 -0.04 -0.04 1.21 1.15 2ac3A1 ILE 224 HG23 -0.06 -0.01 0.02 -0.04 0.93 0.84 2ac3A1 ILE 224 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2ac3A1 CYS 225 H -0.06 0.64 0.39 -0.55 8.50 8.92 2ac3A1 CYS 225 HA -0.13 0.17 0.69 -0.75 4.58 4.55 2ac3A1 CYS 225 HB2 -0.79 -0.07 0.04 -0.04 2.97 2.11 2ac3A1 CYS 225 HB3 -0.32 0.02 -0.22 -0.04 2.97 2.41 2ac3A1 ASP 226 H -0.39 0.26 -0.01 -0.55 8.40 7.71 2ac3A1 ASP 226 HA -0.08 0.09 0.39 -0.75 4.63 4.28 2ac3A1 ASP 226 HB2 -0.22 0.15 -0.07 -0.04 2.71 2.53 2ac3A1 ASP 226 HB3 -0.15 0.01 0.11 -0.04 2.70 2.63 2ac3A1 PHE 227 H -0.06 0.24 0.01 -0.55 8.34 7.98 2ac3A1 PHE 227 HA -0.09 0.18 0.74 -0.75 4.62 4.69 2ac3A1 PHE 227 HB2 -0.04 0.06 0.04 -0.04 3.15 3.17 2ac3A1 PHE 227 HB3 -0.05 0.02 0.11 -0.04 3.06 3.10 2ac3A1 PHE 227 HD2 -0.22 0.05 -0.03 -0.04 7.28 7.04 2ac3A1 PHE 227 HE2 -0.88 0.03 -0.09 -0.04 7.38 6.39 2ac3A1 PHE 227 HZ -0.27 0.03 -0.10 -0.04 7.32 6.95 2ac3A1 ASP 228 H 0.04 0.05 -0.54 -0.55 8.40 7.40 2ac3A1 ASP 228 HA 0.07 0.21 0.75 -0.75 4.63 4.91 2ac3A1 ASP 228 HB2 0.08 -0.07 -0.14 -0.04 2.71 2.54 2ac3A1 ASP 228 HB3 0.05 0.05 -0.01 -0.04 2.70 2.75 2ac3A1 LEU 229 H 0.03 0.19 -0.25 -0.55 8.37 7.79 2ac3A1 LEU 229 HA -0.03 0.07 0.15 -0.75 4.35 3.79 2ac3A1 LEU 229 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 2ac3A1 LEU 229 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.53 2ac3A1 LEU 229 HG -0.06 -0.01 0.03 -0.04 1.64 1.55 2ac3A1 LEU 229 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 2ac3A1 LEU 229 HD23 -0.09 0.01 -0.00 -0.04 0.89 0.76 2ac3A1 GLY 230 H 0.01 0.04 -0.27 -0.55 8.43 7.67 2ac3A1 GLY 230 HA2 -0.01 0.05 0.58 -0.51 4.01 4.12 2ac3A1 GLY 230 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.73 2ac3A1 SER 231 H -0.00 0.15 0.10 -0.55 8.46 8.15 2ac3A1 SER 231 HA 0.01 0.15 0.55 -0.75 4.49 4.45 2ac3A1 SER 231 HB2 0.02 -0.05 0.02 -0.04 3.95 3.91 2ac3A1 SER 231 HB3 0.03 0.14 -0.24 -0.04 3.93 3.81 2ac3A1 CYS 251 HA 0.00 -0.09 0.24 -0.75 4.58 3.98 2ac3A1 CYS 251 HB2 -0.02 0.03 0.08 -0.04 2.97 3.02 2ac3A1 CYS 251 HB3 -0.00 0.01 -0.08 -0.04 2.97 2.86 2ac3A1 GLY 252 H 0.03 0.14 0.06 -0.55 8.43 8.12 2ac3A1 GLY 252 HA2 0.07 0.03 0.40 -0.51 4.01 4.00 2ac3A1 GLY 252 HA3 0.04 0.17 0.44 -0.51 4.01 4.15 2ac3A1 SER 253 H 0.06 0.65 -0.46 -0.55 8.46 8.17 2ac3A1 SER 253 HA 0.22 0.13 0.55 -0.75 4.49 4.64 2ac3A1 SER 253 HB2 0.08 0.10 -0.00 -0.04 3.95 4.08 2ac3A1 SER 253 HB3 0.11 -0.03 0.03 -0.04 3.93 4.00 2ac3A1 ALA 254 H 0.06 0.06 -0.35 -0.55 8.40 7.63 2ac3A1 ALA 254 HA 0.06 0.10 0.16 -0.75 4.34 3.91 2ac3A1 ALA 254 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 2ac3A1 GLU 255 H -0.06 0.08 -0.24 -0.55 8.60 7.84 2ac3A1 GLU 255 HA -0.17 0.06 0.31 -0.75 4.29 3.75 2ac3A1 GLU 255 HB2 -0.56 0.03 0.00 -0.04 2.09 1.52 2ac3A1 GLU 255 HB3 -0.62 0.04 -0.02 -0.04 1.99 1.35 2ac3A1 GLU 255 HG2 -0.15 0.03 0.03 -0.04 2.34 2.20 2ac3A1 GLU 255 HG3 -0.11 -0.08 0.01 -0.04 2.34 2.12 2ac3A1 TYR 256 H 0.02 0.24 -0.61 -0.55 8.29 7.40 2ac3A1 TYR 256 HA 0.01 0.13 0.58 -0.75 4.56 4.52 2ac3A1 TYR 256 HB2 0.01 0.11 0.02 -0.04 3.06 3.16 2ac3A1 TYR 256 HB3 0.01 -0.05 0.11 -0.04 2.98 3.01 2ac3A1 TYR 256 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 2ac3A1 TYR 256 HE2 0.00 0.05 0.00 -0.04 6.85 6.86 2ac3A1 MET 257 H 0.04 0.43 -0.22 -0.55 8.47 8.18 2ac3A1 MET 257 HA 0.08 0.03 0.49 -0.75 4.52 4.36 2ac3A1 MET 257 HB2 0.06 0.12 0.10 -0.04 2.15 2.40 2ac3A1 MET 257 HB3 0.06 -0.10 -0.09 -0.04 2.03 1.87 2ac3A1 MET 257 HG2 0.12 -0.05 -0.08 -0.04 2.63 2.59 2ac3A1 MET 257 HG3 0.12 0.24 -0.12 -0.04 2.56 2.76 2ac3A1 MET 257 HE3 0.25 -0.00 -0.19 -0.04 2.10 2.12 2ac3A1 ALA 258 H 0.02 0.08 0.20 -0.55 8.40 8.16 2ac3A1 ALA 258 HA 0.01 0.23 0.52 -0.75 4.34 4.34 2ac3A1 ALA 258 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 2ac3A1 PRO 259 HA 0.00 0.10 0.42 -0.51 4.44 4.46 2ac3A1 PRO 259 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2ac3A1 PRO 259 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 2ac3A1 PRO 259 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2ac3A1 PRO 259 HG3 -0.00 0.09 0.12 -0.04 2.03 2.20 2ac3A1 PRO 259 HD2 -0.00 0.08 0.23 -0.04 3.68 3.94 2ac3A1 PRO 259 HD3 -0.00 0.23 0.24 -0.04 3.65 4.09 2ac3A1 GLU 260 H -0.02 0.14 -0.22 -0.55 8.60 7.95 2ac3A1 GLU 260 HA -0.03 0.10 0.32 -0.75 4.29 3.93 2ac3A1 GLU 260 HB2 -0.04 0.06 0.07 -0.04 2.09 2.13 2ac3A1 GLU 260 HB3 -0.03 0.02 0.06 -0.04 1.99 2.00 2ac3A1 GLU 260 HG2 -0.05 0.02 -0.17 -0.04 2.34 2.10 2ac3A1 GLU 260 HG3 -0.04 0.06 -0.05 -0.04 2.34 2.27 2ac3A1 VAL 261 H -0.03 0.25 -0.39 -0.55 8.24 7.51 2ac3A1 VAL 261 HA -0.17 0.12 0.56 -0.75 4.13 3.88 2ac3A1 VAL 261 HB -0.02 0.03 0.16 -0.04 2.12 2.25 2ac3A1 VAL 261 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 2ac3A1 VAL 261 HG23 -0.07 -0.00 -0.00 -0.04 0.95 0.83 2ac3A1 VAL 262 H 0.01 0.51 -0.04 -0.55 8.24 8.17 2ac3A1 VAL 262 HA 0.14 0.07 0.53 -0.75 4.13 4.12 2ac3A1 VAL 262 HB 0.06 0.02 0.03 -0.04 2.12 2.19 2ac3A1 VAL 262 HG13 0.02 0.08 0.01 -0.04 0.97 1.04 2ac3A1 VAL 262 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 2ac3A1 GLU 263 H -0.01 0.53 -0.24 -0.55 8.60 8.34 2ac3A1 GLU 263 HA 0.02 -0.02 0.31 -0.75 4.29 3.85 2ac3A1 GLU 263 HB2 -0.00 0.24 0.14 -0.04 2.09 2.43 2ac3A1 GLU 263 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 2ac3A1 GLU 263 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 2ac3A1 GLU 263 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 2ac3A1 ALA 264 H -0.08 0.34 -0.32 -0.55 8.40 7.79 2ac3A1 ALA 264 HA -0.06 0.01 0.46 -0.75 4.34 3.99 2ac3A1 ALA 264 HB3 -0.21 0.02 0.12 -0.04 1.41 1.30 2ac3A1 PHE 265 H 0.02 0.33 -0.44 -0.55 8.34 7.70 2ac3A1 PHE 265 HA -0.02 0.13 0.71 -0.75 4.62 4.68 2ac3A1 PHE 265 HB2 -0.01 0.09 0.14 -0.04 3.15 3.32 2ac3A1 PHE 265 HB3 -0.01 -0.08 0.11 -0.04 3.06 3.04 2ac3A1 PHE 265 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 2ac3A1 PHE 265 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.29 2ac3A1 PHE 265 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 2ac3A1 SER 266 H 0.06 0.32 -0.48 -0.55 8.46 7.82 2ac3A1 SER 266 HA 0.04 0.09 0.41 -0.75 4.49 4.28 2ac3A1 SER 266 HB2 0.01 -0.15 0.15 -0.04 3.95 3.93 2ac3A1 SER 266 HB3 0.04 0.13 0.13 -0.04 3.93 4.19 2ac3A1 GLU 267 H -0.01 0.14 0.19 -0.55 8.60 8.38 2ac3A1 GLU 267 HA -0.04 0.18 0.55 -0.75 4.29 4.23 2ac3A1 GLU 267 HB2 -0.04 -0.06 0.18 -0.04 2.09 2.13 2ac3A1 GLU 267 HB3 -0.06 0.03 0.02 -0.04 1.99 1.95 2ac3A1 GLU 267 HG2 -0.03 0.02 0.06 -0.04 2.34 2.36 2ac3A1 GLU 267 HG3 -0.03 0.07 0.08 -0.04 2.34 2.42 2ac3A1 GLU 268 H -0.07 0.09 -0.03 -0.55 8.60 8.04 2ac3A1 GLU 268 HA -0.41 0.09 0.37 -0.75 4.29 3.58 2ac3A1 GLU 268 HB2 -0.09 0.04 -0.01 -0.04 2.09 1.99 2ac3A1 GLU 268 HB3 -0.12 0.04 0.09 -0.04 1.99 1.97 2ac3A1 GLU 268 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2ac3A1 GLU 268 HG3 0.06 0.06 0.03 -0.04 2.34 2.44 2ac3A1 ALA 269 H -0.07 0.10 -0.37 -0.55 8.40 7.52 2ac3A1 ALA 269 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 2ac3A1 ALA 269 HB3 -0.01 0.10 0.06 -0.04 1.41 1.53 2ac3A1 SER 270 H -0.08 0.36 -0.22 -0.55 8.46 7.97 2ac3A1 SER 270 HA -0.05 0.05 0.48 -0.75 4.49 4.22 2ac3A1 SER 270 HB2 -0.05 0.00 0.05 -0.04 3.95 3.91 2ac3A1 SER 270 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2ac3A1 ILE 271 H -0.20 0.41 -0.14 -0.55 8.25 7.77 2ac3A1 ILE 271 HA -0.12 0.05 0.41 -0.75 4.18 3.77 2ac3A1 ILE 271 HB -0.57 0.11 0.19 -0.04 1.89 1.58 2ac3A1 ILE 271 HG12 -0.10 -0.01 0.02 -0.04 1.49 1.36 2ac3A1 ILE 271 HG13 -0.16 0.15 0.07 -0.04 1.21 1.24 2ac3A1 ILE 271 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2ac3A1 ILE 271 HD13 -0.14 -0.04 -0.05 -0.04 0.88 0.61 2ac3A1 TYR 272 H -0.31 0.55 -0.04 -0.55 8.29 7.94 2ac3A1 TYR 272 HA -0.03 0.09 0.27 -0.75 4.56 4.14 2ac3A1 TYR 272 HB2 -0.03 0.05 0.05 -0.04 3.06 3.09 2ac3A1 TYR 272 HB3 -0.02 -0.11 -0.06 -0.04 2.98 2.75 2ac3A1 TYR 272 HD2 -0.01 0.00 -0.14 -0.04 7.15 6.97 2ac3A1 TYR 272 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2ac3A1 ASP 273 H 0.01 0.53 -0.23 -0.55 8.40 8.16 2ac3A1 ASP 273 HA -0.01 -0.03 0.43 -0.75 4.63 4.27 2ac3A1 ASP 273 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 2ac3A1 ASP 273 HB3 -0.04 0.24 0.12 -0.04 2.70 2.98 2ac3A1 LYS 274 H -0.10 0.45 -0.47 -0.55 8.42 7.75 2ac3A1 LYS 274 HA -0.16 0.08 0.86 -0.75 4.32 4.34 2ac3A1 LYS 274 HB2 -0.42 0.21 0.11 -0.04 1.87 1.73 2ac3A1 LYS 274 HB3 -1.48 -0.14 0.14 -0.04 1.79 0.28 2ac3A1 LYS 274 HG2 -0.23 -0.06 -0.21 -0.04 1.46 0.92 2ac3A1 LYS 274 HG3 -0.16 0.01 -0.19 -0.04 1.46 1.08 2ac3A1 LYS 274 HD2 -0.17 0.10 0.06 -0.04 1.69 1.64 2ac3A1 LYS 274 HD3 -0.15 -0.10 0.01 -0.04 1.68 1.40 2ac3A1 LYS 274 HE2 -0.04 -0.09 -0.23 -0.04 2.99 2.58 2ac3A1 LYS 274 HE3 -0.07 -0.00 -0.14 -0.04 2.99 2.74 2ac3A1 ARG 275 H -0.01 0.65 -0.12 -0.55 8.46 8.43 2ac3A1 ARG 275 HA 0.07 -0.01 0.40 -0.75 4.34 4.05 2ac3A1 ARG 275 HB2 0.08 0.20 0.24 -0.04 1.90 2.38 2ac3A1 ARG 275 HB3 0.08 -0.03 0.12 -0.04 1.80 1.93 2ac3A1 ARG 275 HG2 0.10 0.27 -0.05 -0.04 1.67 1.94 2ac3A1 ARG 275 HG3 0.10 -0.09 0.03 -0.04 1.67 1.67 2ac3A1 ARG 275 HD2 0.08 -0.03 0.01 -0.04 3.22 3.24 2ac3A1 ARG 275 HD3 0.22 -0.00 -0.00 -0.04 3.22 3.40 2ac3A1 CYS 276 H 0.01 0.24 -0.42 -0.55 8.50 7.79 2ac3A1 CYS 276 HA 0.05 0.10 0.46 -0.75 4.58 4.43 2ac3A1 CYS 276 HB2 -0.00 -0.01 0.06 -0.04 2.97 2.98 2ac3A1 CYS 276 HB3 -0.03 0.07 0.10 -0.04 2.97 3.07 2ac3A1 ASP 277 H 0.11 0.50 -0.21 -0.55 8.40 8.25 2ac3A1 ASP 277 HA 0.13 -0.03 0.42 -0.75 4.63 4.39 2ac3A1 ASP 277 HB2 0.35 0.25 0.20 -0.04 2.71 3.46 2ac3A1 ASP 277 HB3 0.16 -0.01 0.07 -0.04 2.70 2.87 2ac3A1 LEU 278 H 0.16 0.31 -0.22 -0.55 8.37 8.07 2ac3A1 LEU 278 HA 0.10 -0.03 0.48 -0.75 4.35 4.15 2ac3A1 LEU 278 HB2 0.13 0.22 0.17 -0.04 1.64 2.12 2ac3A1 LEU 278 HB3 0.09 0.01 0.01 -0.04 1.64 1.72 2ac3A1 LEU 278 HG 0.11 0.24 -0.24 -0.04 1.64 1.71 2ac3A1 LEU 278 HD13 0.09 -0.05 -0.13 -0.04 0.93 0.79 2ac3A1 LEU 278 HD23 0.23 -0.08 0.01 -0.04 0.89 1.01 2ac3A1 TRP 279 H 0.29 0.42 -0.06 -0.55 7.97 8.07 2ac3A1 TRP 279 HA 0.01 0.21 0.50 -0.75 4.62 4.58 2ac3A1 TRP 279 HB2 -0.01 0.11 0.14 -0.04 3.23 3.44 2ac3A1 TRP 279 HB3 0.00 0.07 0.20 -0.04 3.23 3.46 2ac3A1 TRP 279 HD1 0.00 -0.03 -0.31 -0.04 7.22 6.84 2ac3A1 TRP 279 HE1 -0.06 -0.04 -0.09 -0.04 10.20 9.97 2ac3A1 TRP 279 HE3 -0.02 0.20 -0.02 -0.04 7.59 7.71 2ac3A1 TRP 279 HZ2 -0.86 -0.04 -0.06 -0.04 7.44 6.44 2ac3A1 TRP 279 HZ3 -0.01 -0.08 -0.79 -0.04 7.13 6.21 2ac3A1 TRP 279 HH2 -0.13 0.08 -0.10 -0.04 7.19 7.00 2ac3A1 SER 280 H 0.31 0.52 -0.09 -0.55 8.46 8.65 2ac3A1 SER 280 HA 0.23 0.02 0.35 -0.75 4.49 4.34 2ac3A1 SER 280 HB2 0.11 0.09 0.15 -0.04 3.95 4.25 2ac3A1 SER 280 HB3 0.10 0.07 0.02 -0.04 3.93 4.07 2ac3A1 LEU 281 H 0.07 0.57 -0.15 -0.55 8.37 8.31 2ac3A1 LEU 281 HA 0.01 -0.04 0.44 -0.75 4.35 4.00 2ac3A1 LEU 281 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 2ac3A1 LEU 281 HB3 0.03 0.15 0.10 -0.04 1.64 1.88 2ac3A1 LEU 281 HG 0.02 0.02 -0.21 -0.04 1.64 1.43 2ac3A1 LEU 281 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.86 2ac3A1 LEU 281 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2ac3A1 GLY 282 H -0.05 0.59 -0.29 -0.55 8.43 8.14 2ac3A1 GLY 282 HA2 -0.10 -0.05 0.44 -0.51 4.01 3.78 2ac3A1 GLY 282 HA3 -0.23 0.13 0.29 -0.51 4.01 3.69 2ac3A1 VAL 283 H -0.17 0.55 -0.14 -0.55 8.24 7.92 2ac3A1 VAL 283 HA -0.18 0.03 0.47 -0.75 4.13 3.70 2ac3A1 VAL 283 HB 0.03 0.17 0.15 -0.04 2.12 2.42 2ac3A1 VAL 283 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 2ac3A1 VAL 283 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.84 2ac3A1 ILE 284 H 0.00 0.52 -0.14 -0.55 8.25 8.09 2ac3A1 ILE 284 HA 0.04 -0.00 0.37 -0.75 4.18 3.84 2ac3A1 ILE 284 HB 0.01 0.12 0.14 -0.04 1.89 2.11 2ac3A1 ILE 284 HG12 0.02 -0.10 -0.05 -0.04 1.49 1.32 2ac3A1 ILE 284 HG13 0.03 0.15 -0.00 -0.04 1.21 1.35 2ac3A1 ILE 284 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.72 2ac3A1 ILE 284 HD13 -0.01 -0.02 -0.33 -0.04 0.88 0.47 2ac3A1 LEU 285 H 0.01 0.67 -0.16 -0.55 8.37 8.34 2ac3A1 LEU 285 HA 0.06 -0.04 0.40 -0.75 4.35 4.01 2ac3A1 LEU 285 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 2ac3A1 LEU 285 HB3 -0.02 0.14 0.12 -0.04 1.64 1.84 2ac3A1 LEU 285 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 2ac3A1 LEU 285 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 2ac3A1 LEU 285 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.46 2ac3A1 TYR 286 H 0.12 0.53 -0.19 -0.55 8.29 8.20 2ac3A1 TYR 286 HA 0.34 -0.03 0.39 -0.75 4.56 4.51 2ac3A1 TYR 286 HB2 -0.12 0.07 0.17 -0.04 3.06 3.13 2ac3A1 TYR 286 HB3 -0.06 0.14 0.19 -0.04 2.98 3.20 2ac3A1 TYR 286 HD2 -0.16 0.10 -0.15 -0.04 7.15 6.91 2ac3A1 TYR 286 HE2 -0.31 0.06 -0.13 -0.04 6.85 6.43 2ac3A1 ILE 287 H 0.16 0.43 -0.26 -0.55 8.25 8.04 2ac3A1 ILE 287 HA 0.10 0.12 0.43 -0.75 4.18 4.07 2ac3A1 ILE 287 HB 0.09 0.09 0.13 -0.04 1.89 2.15 2ac3A1 ILE 287 HG12 0.11 -0.08 -0.41 -0.04 1.49 1.07 2ac3A1 ILE 287 HG13 0.13 0.08 -0.03 -0.04 1.21 1.35 2ac3A1 ILE 287 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.72 2ac3A1 ILE 287 HD13 0.07 -0.04 -0.11 -0.04 0.88 0.76 2ac3A1 LEU 288 H 0.09 0.56 -0.05 -0.55 8.37 8.42 2ac3A1 LEU 288 HA 0.26 0.01 0.31 -0.75 4.35 4.17 2ac3A1 LEU 288 HB2 0.09 0.09 0.14 -0.04 1.64 1.93 2ac3A1 LEU 288 HB3 0.16 -0.12 -0.00 -0.04 1.64 1.64 2ac3A1 LEU 288 HG 0.05 0.30 0.01 -0.04 1.64 1.96 2ac3A1 LEU 288 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.75 2ac3A1 LEU 288 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 2ac3A1 LEU 289 H -0.03 0.49 -0.22 -0.55 8.37 8.06 2ac3A1 LEU 289 HA -0.09 0.10 0.59 -0.75 4.35 4.20 2ac3A1 LEU 289 HB2 -0.38 0.12 0.08 -0.04 1.64 1.42 2ac3A1 LEU 289 HB3 -0.66 -0.06 0.02 -0.04 1.64 0.90 2ac3A1 LEU 289 HG -0.02 0.13 0.01 -0.04 1.64 1.72 2ac3A1 LEU 289 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.60 2ac3A1 LEU 289 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 2ac3A1 SER 290 H -0.33 0.31 -0.05 -0.55 8.46 7.84 2ac3A1 SER 290 HA -0.75 0.19 0.93 -0.75 4.49 4.11 2ac3A1 SER 290 HB2 -0.87 -0.10 0.01 -0.04 3.95 2.95 2ac3A1 SER 290 HB3 -1.09 -0.06 -0.04 -0.04 3.93 2.70 2ac3A1 GLY 291 H -0.16 0.52 0.27 -0.55 8.43 8.51 2ac3A1 GLY 291 HA2 0.03 0.19 0.44 -0.51 4.01 4.16 2ac3A1 GLY 291 HA3 0.02 0.08 0.58 -0.51 4.01 4.18 2ac3A1 TYR 292 H -0.36 0.20 -0.04 -0.55 8.29 7.54 2ac3A1 TYR 292 HA 0.09 0.12 0.63 -0.75 4.56 4.64 2ac3A1 TYR 292 HB2 0.08 0.02 0.05 -0.04 3.06 3.17 2ac3A1 TYR 292 HB3 0.07 0.05 -0.11 -0.04 2.98 2.94 2ac3A1 TYR 292 HD2 0.15 0.16 -0.35 -0.04 7.15 7.07 2ac3A1 TYR 292 HE2 0.26 0.01 -0.10 -0.04 6.85 6.98 2ac3A1 PRO 293 HA 0.06 0.16 0.50 -0.51 4.44 4.65 2ac3A1 PRO 293 HB2 0.03 0.10 -0.01 -0.04 2.28 2.36 2ac3A1 PRO 293 HB3 0.06 -0.02 0.06 -0.04 2.02 2.08 2ac3A1 PRO 293 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 2ac3A1 PRO 293 HG3 0.07 0.00 0.06 -0.04 2.03 2.11 2ac3A1 PRO 293 HD2 0.20 0.09 0.12 -0.04 3.68 4.05 2ac3A1 PRO 293 HD3 0.17 0.13 0.19 -0.04 3.65 4.10 2ac3A1 PRO 294 HA -0.87 0.12 0.55 -0.51 4.44 3.74 2ac3A1 PRO 294 HB2 -1.68 0.05 -0.08 -0.04 2.28 0.52 2ac3A1 PRO 294 HB3 -1.84 0.04 0.08 -0.04 2.02 0.26 2ac3A1 PRO 294 HG2 -0.48 -0.01 0.07 -0.04 2.03 1.57 2ac3A1 PRO 294 HG3 -0.68 0.05 0.07 -0.04 2.03 1.42 2ac3A1 PRO 294 HD2 -0.17 0.05 0.23 -0.04 3.68 3.75 2ac3A1 PRO 294 HD3 -0.39 0.18 0.21 -0.04 3.65 3.61 2ac3A1 PHE 295 H -0.14 0.11 -0.08 -0.55 8.34 7.67 2ac3A1 PHE 295 HA -0.02 0.21 0.86 -0.75 4.62 4.92 2ac3A1 PHE 295 HB2 0.06 -0.06 0.01 -0.04 3.15 3.12 2ac3A1 PHE 295 HB3 0.06 0.00 -0.09 -0.04 3.06 2.99 2ac3A1 PHE 295 HD2 0.04 -0.00 -0.14 -0.04 7.28 7.14 2ac3A1 PHE 295 HE2 -0.18 -0.01 -0.36 -0.04 7.38 6.79 2ac3A1 PHE 295 HZ -0.18 0.10 -0.17 -0.04 7.32 7.03 2ac3A1 VAL 296 H 0.11 0.31 0.11 -0.55 8.24 8.21 2ac3A1 VAL 296 HA 0.05 0.11 0.78 -0.75 4.13 4.31 2ac3A1 VAL 296 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 2ac3A1 VAL 296 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 2ac3A1 VAL 296 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 2ac3A1 GLY 297 H 0.03 0.16 0.09 -0.55 8.43 8.17 2ac3A1 GLY 297 HA2 0.04 0.15 0.64 -0.51 4.01 4.32 2ac3A1 GLY 297 HA3 0.02 0.15 0.33 -0.51 4.01 4.00 2ac3A1 ARG 298 H 0.04 0.29 0.01 -0.55 8.46 8.24 2ac3A1 ARG 298 HA 0.06 0.00 0.63 -0.75 4.34 4.28 2ac3A1 ARG 298 HB2 0.02 0.05 -0.04 -0.04 1.90 1.90 2ac3A1 ARG 298 HB3 0.01 0.08 -0.11 -0.04 1.80 1.75 2ac3A1 ARG 298 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 2ac3A1 ARG 298 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2ac3A1 ARG 298 HD2 0.00 0.03 -0.15 -0.04 3.22 3.05 2ac3A1 ARG 298 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 2ac3A1 CYS 299 H 0.07 0.05 -0.04 -0.55 8.50 8.03 2ac3A1 CYS 299 HA 0.03 0.16 0.45 -0.75 4.58 4.46 2ac3A1 CYS 299 HB2 0.03 0.08 -0.09 -0.04 2.97 2.95 2ac3A1 CYS 299 HB3 0.04 -0.11 -0.23 -0.04 2.97 2.64 2ac3A1 GLY 300 H 0.05 0.02 -0.18 -0.55 8.43 7.77 2ac3A1 GLY 300 HA2 0.02 0.18 0.30 -0.51 4.01 4.01 2ac3A1 GLY 300 HA3 0.03 -0.00 0.34 -0.51 4.01 3.86 2ac3A1 SER 301 H 0.03 0.18 -0.00 -0.55 8.46 8.12 2ac3A1 SER 301 HA 0.05 0.11 0.40 -0.75 4.49 4.29 2ac3A1 SER 301 HB2 0.03 0.03 0.19 -0.04 3.95 4.16 2ac3A1 SER 301 HB3 0.02 0.10 -0.05 -0.04 3.93 3.97 2ac3A1 ASP 302 H 0.05 0.04 -0.10 -0.55 8.40 7.84 2ac3A1 ASP 302 HA 0.03 0.25 0.78 -0.75 4.63 4.94 2ac3A1 ASP 302 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 2ac3A1 ASP 302 HB3 0.02 0.05 -0.17 -0.04 2.70 2.56 2ac3A1 CYS 303 H 0.07 0.26 -0.01 -0.55 8.50 8.27 2ac3A1 CYS 303 HA -0.00 0.25 0.93 -0.75 4.58 5.00 2ac3A1 CYS 303 HB2 -0.01 -0.04 0.00 -0.04 2.97 2.88 2ac3A1 CYS 303 HB3 0.05 -0.08 -0.27 -0.04 2.97 2.63 2ac3A1 GLY 304 H -0.14 0.10 0.03 -0.55 8.43 7.87 2ac3A1 GLY 304 HA2 -0.07 0.13 0.53 -0.51 4.01 4.09 2ac3A1 GLY 304 HA3 -0.20 0.11 0.33 -0.51 4.01 3.74 2ac3A1 TRP 305 H 0.13 0.36 0.04 -0.55 7.97 7.95 2ac3A1 TRP 305 HA 0.00 0.29 1.40 -0.75 4.62 5.57 2ac3A1 TRP 305 HB2 0.00 -0.02 -0.05 -0.04 3.23 3.13 2ac3A1 TRP 305 HB3 0.01 0.03 0.10 -0.04 3.23 3.33 2ac3A1 TRP 305 HD1 0.00 -0.09 -0.31 -0.04 7.22 6.78 2ac3A1 TRP 305 HE1 -0.01 -0.11 -0.07 -0.04 10.20 9.97 2ac3A1 TRP 305 HE3 0.01 0.00 0.15 -0.04 7.59 7.71 2ac3A1 TRP 305 HZ2 -0.01 -0.05 0.04 -0.04 7.44 7.37 2ac3A1 TRP 305 HZ3 0.01 0.01 0.06 -0.04 7.13 7.17 2ac3A1 TRP 305 HH2 0.00 -0.00 0.04 -0.04 7.19 7.20 2ac3A1 ALA 310 HA -1.87 -0.12 0.30 -0.75 4.34 1.90 2ac3A1 ALA 310 HB3 -0.30 -0.02 0.03 -0.04 1.41 1.09 2ac3A1 CYS 311 H -0.64 0.12 0.11 -0.55 8.50 7.54 2ac3A1 CYS 311 HA -0.26 0.29 1.04 -0.75 4.58 4.90 2ac3A1 CYS 311 HB2 -0.34 0.06 -0.12 -0.04 2.97 2.53 2ac3A1 CYS 311 HB3 -0.04 0.02 0.05 -0.04 2.97 2.96 2ac3A1 PRO 312 HA -0.03 0.14 0.46 -0.51 4.44 4.50 2ac3A1 PRO 312 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 2ac3A1 PRO 312 HB3 -0.02 0.09 0.08 -0.04 2.02 2.14 2ac3A1 PRO 312 HG2 -0.04 0.07 0.11 -0.04 2.03 2.13 2ac3A1 PRO 312 HG3 -0.06 0.13 0.07 -0.04 2.03 2.13 2ac3A1 PRO 312 HD2 -0.07 -0.01 0.27 -0.04 3.68 3.83 2ac3A1 PRO 312 HD3 -0.13 0.36 0.35 -0.04 3.65 4.19 2ac3A1 ALA 313 H -0.02 0.17 -0.00 -0.55 8.40 8.01 2ac3A1 ALA 313 HA 0.01 0.15 0.44 -0.75 4.34 4.18 2ac3A1 ALA 313 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2ac3A1 CYS 314 H 0.05 0.08 -0.26 -0.55 8.50 7.81 2ac3A1 CYS 314 HA 0.07 -0.04 0.19 -0.75 4.58 4.04 2ac3A1 CYS 314 HB2 0.22 0.05 0.03 -0.04 2.97 3.23 2ac3A1 CYS 314 HB3 0.23 0.14 -0.12 -0.04 2.97 3.19 2ac3A1 GLN 315 H 0.00 0.36 -0.28 -0.55 8.47 8.01 2ac3A1 GLN 315 HA -0.17 0.04 0.40 -0.75 4.36 3.87 2ac3A1 GLN 315 HB2 -0.05 0.11 0.13 -0.04 2.15 2.31 2ac3A1 GLN 315 HB3 -0.14 0.06 0.04 -0.04 2.02 1.94 2ac3A1 GLN 315 HG2 -0.85 -0.04 0.07 -0.04 2.40 1.54 2ac3A1 GLN 315 HG3 -0.19 -0.00 0.05 -0.04 2.39 2.20 2ac3A1 GLN 315 HE21 0.05 0.02 -0.01 -0.04 6.97 6.98 2ac3A1 GLN 315 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2ac3A1 ASN 316 H -0.02 0.47 -0.16 -0.55 8.53 8.27 2ac3A1 ASN 316 HA 0.13 0.05 0.58 -0.75 4.76 4.76 2ac3A1 ASN 316 HB2 0.06 0.00 0.12 -0.04 2.88 3.02 2ac3A1 ASN 316 HB3 0.03 0.10 0.22 -0.04 2.79 3.10 2ac3A1 ASN 316 HD21 0.05 0.00 -0.03 -0.04 7.03 7.01 2ac3A1 ASN 316 HD22 0.10 -0.01 0.06 -0.04 7.74 7.85 2ac3A1 MET 317 H 0.01 0.47 -0.18 -0.55 8.47 8.22 2ac3A1 MET 317 HA 0.04 0.07 0.50 -0.75 4.52 4.37 2ac3A1 MET 317 HB2 0.03 -0.00 0.06 -0.04 2.15 2.19 2ac3A1 MET 317 HB3 0.04 0.01 0.04 -0.04 2.03 2.07 2ac3A1 MET 317 HG2 0.03 0.09 -0.04 -0.04 2.63 2.68 2ac3A1 MET 317 HG3 0.03 0.08 -0.27 -0.04 2.56 2.36 2ac3A1 MET 317 HE3 0.03 0.03 0.04 -0.04 2.10 2.15 2ac3A1 LEU 318 H -0.05 0.45 -0.13 -0.55 8.37 8.09 2ac3A1 LEU 318 HA 0.04 0.07 0.22 -0.75 4.35 3.92 2ac3A1 LEU 318 HB2 -0.04 -0.10 0.08 -0.04 1.64 1.54 2ac3A1 LEU 318 HB3 -0.26 0.12 0.19 -0.04 1.64 1.65 2ac3A1 LEU 318 HG -0.06 0.03 -0.29 -0.04 1.64 1.28 2ac3A1 LEU 318 HD13 0.11 -0.02 -0.22 -0.04 0.93 0.76 2ac3A1 LEU 318 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 2ac3A1 PHE 319 H -0.14 0.57 -0.15 -0.55 8.34 8.07 2ac3A1 PHE 319 HA -0.04 0.01 0.33 -0.75 4.62 4.17 2ac3A1 PHE 319 HB2 -0.00 0.12 0.19 -0.04 3.15 3.42 2ac3A1 PHE 319 HB3 -0.03 -0.03 0.02 -0.04 3.06 2.97 2ac3A1 PHE 319 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 2ac3A1 PHE 319 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 2ac3A1 PHE 319 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2ac3A1 GLU 320 H 0.12 0.41 -0.30 -0.55 8.60 8.27 2ac3A1 GLU 320 HA 0.04 0.01 0.46 -0.75 4.29 4.06 2ac3A1 GLU 320 HB2 0.06 0.13 0.15 -0.04 2.09 2.39 2ac3A1 GLU 320 HB3 0.05 0.09 0.10 -0.04 1.99 2.19 2ac3A1 GLU 320 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.27 2ac3A1 GLU 320 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 2ac3A1 SER 321 H 0.07 0.62 -0.13 -0.55 8.46 8.48 2ac3A1 SER 321 HA 0.10 -0.01 0.49 -0.75 4.49 4.32 2ac3A1 SER 321 HB2 0.11 0.03 0.15 -0.04 3.95 4.21 2ac3A1 SER 321 HB3 0.14 0.06 0.15 -0.04 3.93 4.24 2ac3A1 ILE 322 H -0.00 0.64 -0.11 -0.55 8.25 8.22 2ac3A1 ILE 322 HA -0.75 0.03 0.36 -0.75 4.18 3.06 2ac3A1 ILE 322 HB -0.04 0.08 0.12 -0.04 1.89 2.01 2ac3A1 ILE 322 HG12 -0.22 -0.03 -0.03 -0.04 1.49 1.16 2ac3A1 ILE 322 HG13 -0.03 0.05 -0.03 -0.04 1.21 1.16 2ac3A1 ILE 322 HG23 -0.36 -0.01 -0.15 -0.04 0.93 0.37 2ac3A1 ILE 322 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.84 2ac3A1 GLN 323 H -0.06 0.51 -0.15 -0.55 8.47 8.22 2ac3A1 GLN 323 HA -0.16 0.02 0.31 -0.75 4.36 3.76 2ac3A1 GLN 323 HB2 -0.03 0.05 0.14 -0.04 2.15 2.27 2ac3A1 GLN 323 HB3 -0.07 -0.07 0.03 -0.04 2.02 1.87 2ac3A1 GLN 323 HG2 -0.16 -0.05 0.02 -0.04 2.40 2.17 2ac3A1 GLN 323 HG3 -0.08 0.25 0.10 -0.04 2.39 2.62 2ac3A1 GLN 323 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 2ac3A1 GLN 323 HE22 -0.03 0.04 -0.05 -0.04 7.69 7.61 2ac3A1 GLU 324 H 0.00 0.47 -0.24 -0.55 8.60 8.28 2ac3A1 GLU 324 HA 0.02 -0.00 0.62 -0.75 4.29 4.18 2ac3A1 GLU 324 HB2 0.04 0.21 0.20 -0.04 2.09 2.49 2ac3A1 GLU 324 HB3 0.08 -0.07 0.09 -0.04 1.99 2.05 2ac3A1 GLU 324 HG2 0.03 -0.03 0.08 -0.04 2.34 2.39 2ac3A1 GLU 324 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 2ac3A1 GLY 325 H 0.06 0.51 -0.19 -0.55 8.43 8.27 2ac3A1 GLY 325 HA2 0.30 0.07 0.27 -0.51 4.01 4.14 2ac3A1 GLY 325 HA3 0.23 0.00 0.38 -0.51 4.01 4.11 2ac3A1 LYS 326 H 0.21 0.06 -0.25 -0.55 8.42 7.89 2ac3A1 LYS 326 HA 0.05 0.11 0.69 -0.75 4.32 4.42 2ac3A1 LYS 326 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 2ac3A1 LYS 326 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.74 2ac3A1 LYS 326 HG2 0.07 0.08 -0.19 -0.04 1.46 1.38 2ac3A1 LYS 326 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 2ac3A1 LYS 326 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2ac3A1 LYS 326 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 2ac3A1 LYS 326 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2ac3A1 LYS 326 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 2ac3A1 TYR 327 H -0.39 0.24 0.24 -0.55 8.29 7.83 2ac3A1 TYR 327 HA -0.27 0.16 0.65 -0.75 4.56 4.35 2ac3A1 TYR 327 HB2 -0.70 0.00 0.14 -0.04 3.06 2.46 2ac3A1 TYR 327 HB3 -0.91 0.05 -0.19 -0.04 2.98 1.89 2ac3A1 TYR 327 HD2 -0.43 0.15 -0.18 -0.04 7.15 6.65 2ac3A1 TYR 327 HE2 -0.59 0.07 -0.04 -0.04 6.85 6.24 2ac3A1 GLU 328 H -0.18 0.28 0.20 -0.55 8.60 8.36 2ac3A1 GLU 328 HA -0.39 0.17 0.88 -0.75 4.29 4.19 2ac3A1 GLU 328 HB2 -0.05 0.02 -0.04 -0.04 2.09 1.98 2ac3A1 GLU 328 HB3 -0.10 -0.06 -0.00 -0.04 1.99 1.80 2ac3A1 GLU 328 HG2 -0.10 0.02 -0.16 -0.04 2.34 2.06 2ac3A1 GLU 328 HG3 -0.06 -0.02 -0.08 -0.04 2.34 2.15 2ac3A1 PHE 329 H -0.21 0.15 0.02 -0.55 8.34 7.75 2ac3A1 PHE 329 HA -1.00 0.25 0.62 -0.75 4.62 3.74 2ac3A1 PHE 329 HB2 -0.25 -0.04 0.15 -0.04 3.15 2.97 2ac3A1 PHE 329 HB3 -0.42 0.02 0.03 -0.04 3.06 2.65 2ac3A1 PHE 329 HD2 -1.66 0.01 -0.00 -0.04 7.28 5.58 2ac3A1 PHE 329 HE2 -0.49 0.01 -0.05 -0.04 7.38 6.80 2ac3A1 PHE 329 HZ -0.11 0.03 -0.02 -0.04 7.32 7.17 2ac3A1 PRO 330 HA 0.12 0.02 0.36 -0.51 4.44 4.44 2ac3A1 PRO 330 HB2 0.30 -0.04 0.02 -0.04 2.28 2.52 2ac3A1 PRO 330 HB3 0.12 0.03 0.06 -0.04 2.02 2.19 2ac3A1 PRO 330 HG2 0.24 0.12 -0.01 -0.04 2.03 2.33 2ac3A1 PRO 330 HG3 0.10 0.04 -0.03 -0.04 2.03 2.10 2ac3A1 PRO 330 HD2 0.54 0.15 0.00 -0.04 3.68 4.32 2ac3A1 PRO 330 HD3 0.10 0.25 -0.45 -0.04 3.65 3.51 2ac3A1 ASP 331 H 0.12 0.16 0.20 -0.55 8.40 8.33 2ac3A1 ASP 331 HA 0.17 0.08 0.36 -0.75 4.63 4.49 2ac3A1 ASP 331 HB2 0.07 -0.01 0.17 -0.04 2.71 2.90 2ac3A1 ASP 331 HB3 0.07 0.04 0.02 -0.04 2.70 2.79 2ac3A1 LYS 332 H 0.12 0.09 -0.21 -0.55 8.42 7.86 2ac3A1 LYS 332 HA 0.05 0.06 0.25 -0.75 4.32 3.92 2ac3A1 LYS 332 HB2 0.03 0.05 0.07 -0.04 1.87 1.99 2ac3A1 LYS 332 HB3 0.05 -0.05 0.08 -0.04 1.79 1.83 2ac3A1 LYS 332 HG2 0.11 -0.11 -0.05 -0.04 1.46 1.37 2ac3A1 LYS 332 HG3 0.08 0.12 -0.22 -0.04 1.46 1.40 2ac3A1 LYS 332 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 2ac3A1 LYS 332 HD3 0.02 0.05 -0.05 -0.04 1.68 1.66 2ac3A1 LYS 332 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.93 2ac3A1 LYS 332 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2ac3A1 ASP 333 H 0.20 0.22 -0.33 -0.55 8.40 7.94 2ac3A1 ASP 333 HA -0.06 0.20 0.89 -0.75 4.63 4.91 2ac3A1 ASP 333 HB2 0.10 0.02 -0.02 -0.04 2.71 2.77 2ac3A1 ASP 333 HB3 -0.31 0.11 0.10 -0.04 2.70 2.56 2ac3A1 TRP 334 H 0.29 0.22 -0.02 -0.55 7.97 7.91 2ac3A1 TRP 334 HA -0.13 0.20 0.83 -0.75 4.62 4.77 2ac3A1 TRP 334 HB2 0.06 0.16 -0.42 -0.04 3.23 3.00 2ac3A1 TRP 334 HB3 -0.08 -0.03 -0.06 -0.04 3.23 3.02 2ac3A1 TRP 334 HD1 0.13 0.05 -0.12 -0.04 7.22 7.23 2ac3A1 TRP 334 HE1 -0.32 0.05 -0.07 -0.04 10.20 9.81 2ac3A1 TRP 334 HE3 -0.41 -0.04 -0.01 -0.04 7.59 7.08 2ac3A1 TRP 334 HZ2 -1.74 0.11 0.03 -0.04 7.44 5.80 2ac3A1 TRP 334 HZ3 -0.41 -0.09 -0.11 -0.04 7.13 6.48 2ac3A1 TRP 334 HH2 -0.39 -0.02 -0.02 -0.04 7.19 6.71 2ac3A1 ALA 335 H 0.19 0.55 0.11 -0.55 8.40 8.70 2ac3A1 ALA 335 HA 0.10 0.06 0.30 -0.75 4.34 4.04 2ac3A1 ALA 335 HB3 0.09 -0.03 0.11 -0.04 1.41 1.55 2ac3A1 HIS 336 H 0.27 0.11 -0.38 -0.55 8.41 7.85 2ac3A1 HIS 336 HA -0.00 0.12 0.54 -0.75 4.63 4.53 2ac3A1 HIS 336 HB2 -0.02 -0.04 0.07 -0.04 3.26 3.23 2ac3A1 HIS 336 HB3 -0.02 -0.02 -0.03 -0.04 3.20 3.09 2ac3A1 HIS 336 HD2 -0.03 -0.08 -0.07 -0.04 6.97 6.74 2ac3A1 HIS 336 HE1 -0.25 0.21 0.03 -0.04 7.75 7.70 2ac3A1 ILE 337 H -0.25 0.28 -0.36 -0.55 8.25 7.38 2ac3A1 ILE 337 HA -0.31 -0.03 0.62 -0.75 4.18 3.71 2ac3A1 ILE 337 HB -0.16 0.15 0.16 -0.04 1.89 2.00 2ac3A1 ILE 337 HG12 -0.45 -0.10 0.07 -0.04 1.49 0.98 2ac3A1 ILE 337 HG13 -0.96 -0.06 -0.04 -0.04 1.21 0.11 2ac3A1 ILE 337 HG23 -0.13 -0.01 -0.06 -0.04 0.93 0.69 2ac3A1 ILE 337 HD13 -1.07 0.08 0.06 -0.04 0.88 -0.09 2ac3A1 SER 338 H -0.04 0.03 0.18 -0.55 8.46 8.08 2ac3A1 SER 338 HA -0.01 0.15 0.33 -0.75 4.49 4.21 2ac3A1 SER 338 HB2 0.09 -0.04 0.16 -0.04 3.95 4.12 2ac3A1 SER 338 HB3 0.10 0.11 0.18 -0.04 3.93 4.28 2ac3A1 CYS 339 H -0.00 0.17 0.18 -0.55 8.50 8.30 2ac3A1 CYS 339 HA -0.09 0.18 0.52 -0.75 4.58 4.44 2ac3A1 CYS 339 HB2 0.01 -0.04 0.11 -0.04 2.97 3.00 2ac3A1 CYS 339 HB3 -0.02 0.04 0.02 -0.04 2.97 2.97 2ac3A1 ALA 340 H 0.05 0.07 -0.11 -0.55 8.40 7.87 2ac3A1 ALA 340 HA 0.11 0.12 0.38 -0.75 4.34 4.20 2ac3A1 ALA 340 HB3 0.30 0.01 0.02 -0.04 1.41 1.70 2ac3A1 ALA 341 H -0.24 0.06 -0.27 -0.55 8.40 7.40 2ac3A1 ALA 341 HA -1.54 0.06 0.39 -0.75 4.34 2.49 2ac3A1 ALA 341 HB3 -0.63 0.05 0.02 -0.04 1.41 0.82 2ac3A1 LYS 342 H -0.29 0.42 -0.22 -0.55 8.42 7.78 2ac3A1 LYS 342 HA -0.49 0.04 0.40 -0.75 4.32 3.52 2ac3A1 LYS 342 HB2 -0.33 0.05 0.10 -0.04 1.87 1.65 2ac3A1 LYS 342 HB3 -0.79 -0.02 -0.01 -0.04 1.79 0.93 2ac3A1 LYS 342 HG2 -1.12 -0.04 -0.02 -0.04 1.46 0.25 2ac3A1 LYS 342 HG3 -0.28 0.10 -0.04 -0.04 1.46 1.19 2ac3A1 LYS 342 HD2 -0.60 -0.07 -0.03 -0.04 1.69 0.95 2ac3A1 LYS 342 HD3 -0.45 -0.01 -0.03 -0.04 1.68 1.14 2ac3A1 LYS 342 HE2 -0.10 0.23 -0.15 -0.04 2.99 2.93 2ac3A1 LYS 342 HE3 -0.16 -0.15 -0.13 -0.04 2.99 2.50 2ac3A1 ASP 343 H -0.14 0.51 -0.28 -0.55 8.40 7.95 2ac3A1 ASP 343 HA -0.01 0.04 0.44 -0.75 4.63 4.35 2ac3A1 ASP 343 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 2ac3A1 ASP 343 HB3 0.09 0.05 0.15 -0.04 2.70 2.95 2ac3A1 LEU 344 H -0.26 0.49 -0.13 -0.55 8.37 7.93 2ac3A1 LEU 344 HA -0.38 0.04 0.46 -0.75 4.35 3.72 2ac3A1 LEU 344 HB2 -0.87 -0.05 0.08 -0.04 1.64 0.76 2ac3A1 LEU 344 HB3 -0.50 0.10 0.14 -0.04 1.64 1.34 2ac3A1 LEU 344 HG -0.20 0.01 -0.27 -0.04 1.64 1.13 2ac3A1 LEU 344 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 2ac3A1 LEU 344 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 2ac3A1 ILE 345 H -0.23 0.53 -0.07 -0.55 8.25 7.93 2ac3A1 ILE 345 HA -0.13 -0.01 0.42 -0.75 4.18 3.71 2ac3A1 ILE 345 HB 0.06 0.09 0.13 -0.04 1.89 2.13 2ac3A1 ILE 345 HG12 -0.03 0.02 0.02 -0.04 1.49 1.45 2ac3A1 ILE 345 HG13 -0.19 0.01 0.03 -0.04 1.21 1.01 2ac3A1 ILE 345 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 2ac3A1 ILE 345 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 2ac3A1 SER 346 H 0.04 0.51 -0.31 -0.55 8.46 8.16 2ac3A1 SER 346 HA 0.16 0.05 0.28 -0.75 4.49 4.23 2ac3A1 SER 346 HB2 0.11 -0.05 0.06 -0.04 3.95 4.03 2ac3A1 SER 346 HB3 0.21 0.03 0.08 -0.04 3.93 4.21 2ac3A1 LYS 347 H -0.02 0.38 -0.43 -0.55 8.42 7.79 2ac3A1 LYS 347 HA 0.04 0.12 0.67 -0.75 4.32 4.39 2ac3A1 LYS 347 HB2 -0.01 0.08 0.13 -0.04 1.87 2.04 2ac3A1 LYS 347 HB3 0.04 -0.10 0.13 -0.04 1.79 1.81 2ac3A1 LYS 347 HG2 0.05 -0.02 0.01 -0.04 1.46 1.45 2ac3A1 LYS 347 HG3 0.05 0.06 -0.05 -0.04 1.46 1.47 2ac3A1 LYS 347 HD2 0.14 0.00 -0.09 -0.04 1.69 1.70 2ac3A1 LYS 347 HD3 0.11 -0.05 -0.02 -0.04 1.68 1.69 2ac3A1 LYS 347 HE2 0.10 -0.05 -0.03 -0.04 2.99 2.97 2ac3A1 LYS 347 HE3 0.07 0.00 -0.02 -0.04 2.99 3.00 2ac3A1 LEU 348 H -0.06 0.36 -0.25 -0.55 8.37 7.87 2ac3A1 LEU 348 HA 0.01 0.06 0.88 -0.75 4.35 4.55 2ac3A1 LEU 348 HB2 -0.14 0.05 0.19 -0.04 1.64 1.70 2ac3A1 LEU 348 HB3 -0.08 0.08 0.06 -0.04 1.64 1.66 2ac3A1 LEU 348 HG -0.06 0.12 -0.10 -0.04 1.64 1.56 2ac3A1 LEU 348 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.66 2ac3A1 LEU 348 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2ac3A1 LEU 349 H -0.20 0.63 0.08 -0.55 8.37 8.34 2ac3A1 LEU 349 HA -1.00 0.06 0.52 -0.75 4.35 3.17 2ac3A1 LEU 349 HB2 -0.49 0.05 0.12 -0.04 1.64 1.28 2ac3A1 LEU 349 HB3 -0.77 0.01 0.10 -0.04 1.64 0.94 2ac3A1 LEU 349 HG -0.54 0.05 0.00 -0.04 1.64 1.11 2ac3A1 LEU 349 HD13 -1.16 -0.01 -0.09 -0.04 0.93 -0.37 2ac3A1 LEU 349 HD23 -1.12 -0.02 -0.16 -0.04 0.89 -0.45 2ac3A1 VAL 350 H 0.21 0.54 -0.47 -0.55 8.24 7.97 2ac3A1 VAL 350 HA 0.20 0.14 0.73 -0.75 4.13 4.45 2ac3A1 VAL 350 HB 0.13 0.02 -0.18 -0.04 2.12 2.06 2ac3A1 VAL 350 HG13 0.08 -0.06 -0.19 -0.04 0.97 0.76 2ac3A1 VAL 350 HG23 0.07 -0.00 -0.31 -0.04 0.95 0.66 2ac3A1 ARG 351 H 0.20 0.16 0.08 -0.55 8.46 8.35 2ac3A1 ARG 351 HA 0.04 0.12 0.33 -0.75 4.34 4.08 2ac3A1 ARG 351 HB2 0.06 -0.07 0.11 -0.04 1.90 1.96 2ac3A1 ARG 351 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 2ac3A1 ARG 351 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 2ac3A1 ARG 351 HG3 0.20 0.03 -0.01 -0.04 1.67 1.84 2ac3A1 ARG 351 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2ac3A1 ARG 351 HD3 0.03 0.14 -0.47 -0.04 3.22 2.88 2ac3A1 ASP 352 H 0.04 0.08 -0.13 -0.55 8.40 7.85 2ac3A1 ASP 352 HA -0.05 0.08 0.55 -0.75 4.63 4.45 2ac3A1 ASP 352 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 2ac3A1 ASP 352 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 2ac3A1 ALA 353 H -0.07 0.22 0.20 -0.55 8.40 8.21 2ac3A1 ALA 353 HA 0.01 0.16 0.25 -0.75 4.34 4.01 2ac3A1 ALA 353 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2ac3A1 LYS 354 H -0.25 -0.00 -0.33 -0.55 8.42 7.27 2ac3A1 LYS 354 HA -0.78 0.10 0.44 -0.75 4.32 3.33 2ac3A1 LYS 354 HB2 -0.27 -0.00 -0.05 -0.04 1.87 1.50 2ac3A1 LYS 354 HB3 -0.56 0.02 0.03 -0.04 1.79 1.24 2ac3A1 LYS 354 HG2 -1.28 0.02 -0.01 -0.04 1.46 0.14 2ac3A1 LYS 354 HG3 -0.47 -0.09 0.01 -0.04 1.46 0.87 2ac3A1 LYS 354 HD2 -0.17 -0.00 -0.02 -0.04 1.69 1.46 2ac3A1 LYS 354 HD3 -0.17 0.01 -0.03 -0.04 1.68 1.45 2ac3A1 LYS 354 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2ac3A1 LYS 354 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 2ac3A1 GLN 355 H -0.08 0.32 -0.24 -0.55 8.47 7.93 2ac3A1 GLN 355 HA -0.01 0.13 0.72 -0.75 4.36 4.44 2ac3A1 GLN 355 HB2 0.00 0.05 0.01 -0.04 2.15 2.17 2ac3A1 GLN 355 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 2ac3A1 GLN 355 HG2 -0.06 -0.13 -0.09 -0.04 2.40 2.08 2ac3A1 GLN 355 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.30 2ac3A1 GLN 355 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.85 2ac3A1 GLN 355 HE22 -0.04 -0.06 -0.10 -0.04 7.69 7.44 2ac3A1 ARG 356 H 0.01 0.12 -0.31 -0.55 8.46 7.72 2ac3A1 ARG 356 HA 0.07 0.15 0.51 -0.75 4.34 4.31 2ac3A1 ARG 356 HB2 0.10 -0.01 -0.04 -0.04 1.90 1.91 2ac3A1 ARG 356 HB3 0.08 0.04 0.07 -0.04 1.80 1.96 2ac3A1 ARG 356 HG2 0.11 0.03 0.03 -0.04 1.67 1.79 2ac3A1 ARG 356 HG3 0.13 0.04 0.10 -0.04 1.67 1.90 2ac3A1 ARG 356 HD2 0.17 -0.01 0.04 -0.04 3.22 3.38 2ac3A1 ARG 356 HD3 0.28 -0.00 0.03 -0.04 3.22 3.48 2ac3A1 LEU 357 H 0.06 0.44 0.26 -0.55 8.37 8.58 2ac3A1 LEU 357 HA 0.07 -0.02 0.39 -0.75 4.35 4.03 2ac3A1 LEU 357 HB2 0.05 0.10 0.08 -0.04 1.64 1.82 2ac3A1 LEU 357 HB3 0.07 0.01 -0.06 -0.04 1.64 1.61 2ac3A1 LEU 357 HG 0.09 -0.12 -0.07 -0.04 1.64 1.49 2ac3A1 LEU 357 HD13 0.07 0.03 0.01 -0.04 0.93 1.00 2ac3A1 LEU 357 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.81 2ac3A1 SER 358 H 0.09 0.04 0.18 -0.55 8.46 8.21 2ac3A1 SER 358 HA 0.12 0.24 0.74 -0.75 4.49 4.83 2ac3A1 SER 358 HB2 0.11 -0.00 0.17 -0.04 3.95 4.19 2ac3A1 SER 358 HB3 0.10 0.17 0.13 -0.04 3.93 4.29 2ac3A1 ALA 359 H 0.16 0.22 0.13 -0.55 8.40 8.37 2ac3A1 ALA 359 HA 0.07 0.12 0.43 -0.75 4.34 4.21 2ac3A1 ALA 359 HB3 0.04 0.07 0.09 -0.04 1.41 1.57 2ac3A1 ALA 360 H 0.08 0.09 -0.06 -0.55 8.40 7.96 2ac3A1 ALA 360 HA 0.06 0.13 0.39 -0.75 4.34 4.15 2ac3A1 ALA 360 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 2ac3A1 GLN 361 H 0.08 0.02 -0.44 -0.55 8.47 7.58 2ac3A1 GLN 361 HA 0.08 0.11 0.48 -0.75 4.36 4.27 2ac3A1 GLN 361 HB2 0.08 0.01 0.13 -0.04 2.15 2.32 2ac3A1 GLN 361 HB3 0.09 0.06 0.00 -0.04 2.02 2.13 2ac3A1 GLN 361 HG2 0.07 0.06 -0.01 -0.04 2.40 2.48 2ac3A1 GLN 361 HG3 0.07 -0.09 -0.03 -0.04 2.39 2.30 2ac3A1 GLN 361 HE21 0.07 0.09 -0.01 -0.04 6.97 7.07 2ac3A1 GLN 361 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.68 2ac3A1 VAL 362 H 0.08 0.48 -0.13 -0.55 8.24 8.13 2ac3A1 VAL 362 HA 0.11 0.01 0.43 -0.75 4.13 3.93 2ac3A1 VAL 362 HB 0.07 0.09 0.15 -0.04 2.12 2.39 2ac3A1 VAL 362 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.84 2ac3A1 VAL 362 HG23 0.06 0.04 -0.04 -0.04 0.95 0.97 2ac3A1 LEU 363 H 0.07 0.43 -0.27 -0.55 8.37 8.06 2ac3A1 LEU 363 HA 0.07 0.01 0.34 -0.75 4.35 4.01 2ac3A1 LEU 363 HB2 0.06 0.12 0.07 -0.04 1.64 1.85 2ac3A1 LEU 363 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 2ac3A1 LEU 363 HG 0.05 0.10 -0.04 -0.04 1.64 1.71 2ac3A1 LEU 363 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 2ac3A1 LEU 363 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2ac3A1 GLN 364 H 0.09 0.18 -0.49 -0.55 8.47 7.71 2ac3A1 GLN 364 HA 0.05 0.11 0.61 -0.75 4.36 4.38 2ac3A1 GLN 364 HB2 0.07 0.03 0.10 -0.04 2.15 2.30 2ac3A1 GLN 364 HB3 0.04 -0.08 0.07 -0.04 2.02 2.01 2ac3A1 GLN 364 HG2 0.05 0.23 0.03 -0.04 2.40 2.67 2ac3A1 GLN 364 HG3 0.04 -0.10 -0.01 -0.04 2.39 2.28 2ac3A1 GLN 364 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2ac3A1 GLN 364 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 2ac3A1 HIS 365 H 0.19 0.35 -0.28 -0.55 8.41 8.13 2ac3A1 HIS 365 HA 0.07 0.02 0.37 -0.75 4.63 4.34 2ac3A1 HIS 365 HB2 0.09 0.07 0.14 -0.04 3.26 3.52 2ac3A1 HIS 365 HB3 0.15 0.02 0.14 -0.04 3.20 3.47 2ac3A1 HIS 365 HD2 0.06 0.05 -0.02 -0.04 6.97 7.02 2ac3A1 HIS 365 HE1 0.08 0.05 0.04 -0.04 7.75 7.87 2ac3A1 PRO 366 HA -0.01 0.15 0.32 -0.51 4.44 4.39 2ac3A1 PRO 366 HB2 -0.07 -0.09 0.02 -0.04 2.28 2.10 2ac3A1 PRO 366 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 2ac3A1 PRO 366 HG2 -0.19 -0.02 0.08 -0.04 2.03 1.85 2ac3A1 PRO 366 HG3 -0.11 0.08 0.11 -0.04 2.03 2.07 2ac3A1 PRO 366 HD2 -1.16 0.02 0.19 -0.04 3.68 2.68 2ac3A1 PRO 366 HD3 -0.25 0.22 0.23 -0.04 3.65 3.81 2ac3A1 TRP 367 H 0.59 0.06 -0.36 -0.55 7.97 7.71 2ac3A1 TRP 367 HA 0.07 0.01 0.33 -0.75 4.62 4.28 2ac3A1 TRP 367 HB2 0.22 -0.10 -0.15 -0.04 3.23 3.16 2ac3A1 TRP 367 HB3 0.24 0.07 -0.10 -0.04 3.23 3.41 2ac3A1 TRP 367 HD1 0.03 -0.09 -0.05 -0.04 7.22 7.08 2ac3A1 TRP 367 HE1 -0.01 -0.07 0.01 -0.04 10.20 10.09 2ac3A1 TRP 367 HE3 0.01 0.08 -0.24 -0.04 7.59 7.40 2ac3A1 TRP 367 HZ2 -0.02 -0.08 0.02 -0.04 7.44 7.33 2ac3A1 TRP 367 HZ3 -0.01 0.03 -0.12 -0.04 7.13 6.99 2ac3A1 TRP 367 HH2 -0.01 -0.03 -0.30 -0.04 7.19 6.82 2ac3A1 VAL 368 H 0.34 0.34 -0.32 -0.55 8.24 8.05 2ac3A1 VAL 368 HA -0.18 -0.07 0.62 -0.75 4.13 3.75 2ac3A1 VAL 368 HB 0.16 0.28 0.12 -0.04 2.12 2.63 2ac3A1 VAL 368 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 2ac3A1 VAL 368 HG23 0.30 -0.06 -0.09 -0.04 0.95 1.06 2ac3A1 GLN 369 H -0.20 0.04 0.03 -0.55 8.47 7.79 2ac3A1 GLN 369 HA -0.06 0.05 0.10 -0.75 4.36 3.70 2ac3A1 GLN 369 HB2 -0.05 -0.11 0.05 -0.04 2.15 2.01 2ac3A1 GLN 369 HB3 -0.03 0.34 0.28 -0.04 2.02 2.56 2ac3A1 GLN 369 HG2 -0.03 0.12 -0.17 -0.04 2.40 2.28 2ac3A1 GLN 369 HG3 -0.10 -0.02 -0.63 -0.04 2.39 1.60 2ac3A1 GLN 369 HE21 -0.09 -0.09 -0.02 -0.04 6.97 6.73 2ac3A1 GLN 369 HE22 -0.16 0.04 -0.05 -0.04 7.69 7.48