============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 6 0.900 67.605 20.144 56.227 -99.200 -91.000 TYR 17 0.840 66.241 16.446 38.009 -99.200 -91.000 PHE 22 1.000 63.123 12.387 39.373 -99.200 -91.000 HIS 28 0.900 64.811 9.837 19.655 -99.200 -91.000 TYR 41 0.840 74.806 23.579 25.619 -99.200 -91.000 PHE 43 1.000 64.038 19.612 28.132 -99.200 -91.000 PHE 44 1.000 69.157 21.287 31.100 -99.200 -91.000 TYR 60 0.840 60.699 9.568 44.042 -99.200 -91.000 HIS 64 0.900 58.892 5.997 44.195 -99.200 -91.000 TYR 81 0.840 71.596 19.135 40.965 -99.200 -91.000 PHE 82 1.000 64.809 23.348 37.814 -99.200 -91.000 HIS 92 0.900 79.086 33.940 36.671 -99.200 -91.000 TYR 98 0.840 74.026 21.728 29.280 -99.200 -91.000 TYR 101 0.840 70.130 21.689 36.165 -99.200 -91.000 HIS 102 0.900 73.944 20.776 32.901 -99.200 -91.000 PHE 103 1.000 80.265 28.606 35.571 -99.200 -91.000 TYR 111 0.840 71.445 26.853 46.446 -99.200 -91.000 TYR 113 0.840 66.522 29.046 50.593 -99.200 -91.000 HIS 134 0.900 63.645 32.418 47.010 -99.200 -91.000 TYR 135 0.840 54.477 28.055 50.466 -99.200 -91.000 TRP 137 1.040 63.205 24.710 52.114 -99.200 -91.000 TRP6 137 1.020 63.688 24.094 49.877 -99.200 -91.000 PHE 174 1.000 44.729 60.228 18.480 -99.200 -91.000 PHE 180 1.000 49.062 47.824 30.702 -99.200 -91.000 HIS 182 0.900 50.645 41.960 30.282 -99.200 -91.000 TYR 187 0.840 52.397 37.255 27.666 -99.200 -91.000 TYR 194 0.840 57.927 34.358 38.565 -99.200 -91.000 TRP 214 1.040 46.458 49.635 15.763 -99.200 -91.000 TRP6 214 1.020 47.702 48.501 17.432 -99.200 -91.000 TYR 216 0.840 51.749 52.719 23.747 -99.200 -91.000 TYR 223 0.840 49.203 52.205 39.591 -99.200 -91.000 TYR 227 0.840 52.656 42.998 41.032 -99.200 -91.000 PHE 229 1.000 55.085 31.585 44.971 -99.200 -91.000 HIS 234 0.900 51.240 29.851 43.040 -99.200 -91.000 PHE 249 1.000 55.745 18.476 49.922 -99.200 -91.000 TYR 254 0.840 58.077 34.436 47.940 -99.200 -91.000 HIS 263 0.900 61.339 51.722 23.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da3A1 GLU 2 HA 0.02 -0.04 0.15 -0.75 4.29 3.66 3da3A1 GLU 2 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 3da3A1 GLU 2 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 3da3A1 GLU 2 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 3da3A1 GLU 2 HG3 0.02 -0.00 -0.09 -0.04 2.34 2.23 3da3A1 THR 3 H 0.02 0.14 0.05 -0.55 8.28 7.94 3da3A1 THR 3 HA 0.04 -0.01 0.35 -0.75 4.39 4.01 3da3A1 THR 3 HB 0.07 0.03 -0.23 -0.04 4.32 4.15 3da3A1 THR 3 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 3da3A1 LEU 4 H 0.17 0.40 0.30 -0.55 8.37 8.69 3da3A1 LEU 4 HA 0.12 0.13 0.75 -0.75 4.35 4.59 3da3A1 LEU 4 HB2 0.43 0.07 0.13 -0.04 1.64 2.24 3da3A1 LEU 4 HB3 0.21 0.08 -0.04 -0.04 1.64 1.85 3da3A1 LEU 4 HG 0.13 0.00 -0.01 -0.04 1.64 1.73 3da3A1 LEU 4 HD13 0.09 0.00 -0.14 -0.04 0.93 0.84 3da3A1 LEU 4 HD23 0.23 0.04 -0.21 -0.04 0.89 0.91 3da3A1 THR 5 H 0.09 0.14 0.21 -0.55 8.28 8.18 3da3A1 THR 5 HA 0.09 0.14 0.93 -0.75 4.39 4.79 3da3A1 THR 5 HB 0.06 -0.05 0.12 -0.04 4.32 4.41 3da3A1 THR 5 HG23 0.08 -0.00 -0.21 -0.04 1.22 1.05 3da3A1 VAL 6 H 0.08 0.26 0.15 -0.55 8.24 8.18 3da3A1 VAL 6 HA 0.06 0.11 0.82 -0.75 4.13 4.37 3da3A1 VAL 6 HB 0.16 0.01 0.02 -0.04 2.12 2.27 3da3A1 VAL 6 HG13 0.21 0.07 -0.03 -0.04 0.97 1.18 3da3A1 VAL 6 HG23 -0.49 0.00 -0.09 -0.04 0.95 0.34 3da3A1 HIS 7 H 0.19 0.12 0.05 -0.55 8.41 8.23 3da3A1 HIS 7 HA 0.03 0.02 0.48 -0.75 4.63 4.40 3da3A1 HIS 7 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.27 3da3A1 HIS 7 HB3 -0.06 0.01 0.00 -0.04 3.20 3.11 3da3A1 HIS 7 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3da3A1 HIS 7 HE1 -0.09 -0.07 -0.06 -0.04 7.75 7.48 3da3A1 ALA 8 H -0.48 0.07 0.14 -0.55 8.40 7.59 3da3A1 ALA 8 HA -2.81 0.11 0.49 -0.75 4.34 1.38 3da3A1 ALA 8 HB3 -0.58 -0.01 0.09 -0.04 1.41 0.87 3da3A1 PRO 9 HA -0.16 0.05 0.48 -0.51 4.44 4.29 3da3A1 PRO 9 HB2 0.10 -0.18 -0.02 -0.04 2.28 2.14 3da3A1 PRO 9 HB3 0.09 0.11 0.00 -0.04 2.02 2.18 3da3A1 PRO 9 HG2 -0.09 -0.04 0.06 -0.04 2.03 1.92 3da3A1 PRO 9 HG3 -0.23 0.37 0.16 -0.04 2.03 2.28 3da3A1 PRO 9 HD2 -1.37 0.01 0.21 -0.04 3.68 2.50 3da3A1 PRO 9 HD3 -2.73 0.22 0.19 -0.04 3.65 1.29 3da3A1 SER 10 H -0.10 0.27 0.21 -0.55 8.46 8.29 3da3A1 SER 10 HA -0.11 0.17 0.50 -0.75 4.49 4.30 3da3A1 SER 10 HB2 -0.07 -0.02 0.13 -0.04 3.95 3.95 3da3A1 SER 10 HB3 -0.04 0.09 -0.12 -0.04 3.93 3.81 3da3A1 PRO 11 HA -0.05 0.25 0.46 -0.51 4.44 4.59 3da3A1 PRO 11 HB2 -0.06 -0.02 -0.01 -0.04 2.28 2.16 3da3A1 PRO 11 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 3da3A1 PRO 11 HG2 -0.07 -0.01 0.06 -0.04 2.03 1.97 3da3A1 PRO 11 HG3 -0.07 0.27 0.06 -0.04 2.03 2.25 3da3A1 PRO 11 HD2 -0.08 0.01 0.18 -0.04 3.68 3.75 3da3A1 PRO 11 HD3 -0.11 0.31 -0.17 -0.04 3.65 3.64 3da3A1 SER 12 H -0.07 0.06 -0.27 -0.55 8.46 7.63 3da3A1 SER 12 HA -0.06 0.08 0.37 -0.75 4.49 4.12 3da3A1 SER 12 HB2 -0.06 -0.03 0.06 -0.04 3.95 3.88 3da3A1 SER 12 HB3 -0.09 -0.01 -0.04 -0.04 3.93 3.75 3da3A1 THR 13 H -0.13 0.37 -0.35 -0.55 8.28 7.63 3da3A1 THR 13 HA -0.13 0.21 0.97 -0.75 4.39 4.69 3da3A1 THR 13 HB -0.25 -0.04 0.06 -0.04 4.32 4.05 3da3A1 THR 13 HG23 -0.51 -0.03 -0.18 -0.04 1.22 0.46 3da3A1 ASN 14 H -0.08 0.39 0.16 -0.55 8.53 8.45 3da3A1 ASN 14 HA -0.04 -0.08 0.44 -0.75 4.76 4.33 3da3A1 ASN 14 HB2 -0.03 0.17 0.09 -0.04 2.88 3.07 3da3A1 ASN 14 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 3da3A1 ASN 14 HD21 0.00 -0.10 -0.15 -0.04 7.03 6.74 3da3A1 ASN 14 HD22 -0.01 0.06 -0.42 -0.04 7.74 7.33 3da3A1 LEU 15 H -0.02 0.03 0.21 -0.55 8.37 8.05 3da3A1 LEU 15 HA -0.02 0.13 0.57 -0.75 4.35 4.28 3da3A1 LEU 15 HB2 -0.04 -0.07 0.11 -0.04 1.64 1.60 3da3A1 LEU 15 HB3 -0.05 -0.05 0.10 -0.04 1.64 1.60 3da3A1 LEU 15 HG -0.04 0.09 0.09 -0.04 1.64 1.74 3da3A1 LEU 15 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3da3A1 LEU 15 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 3da3A1 PRO 16 HA 0.03 0.11 0.31 -0.51 4.44 4.38 3da3A1 PRO 16 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.20 3da3A1 PRO 16 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3da3A1 PRO 16 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 3da3A1 PRO 16 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 3da3A1 PRO 16 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 3da3A1 PRO 16 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 3da3A1 SER 17 H -0.01 0.15 -0.25 -0.55 8.46 7.81 3da3A1 SER 17 HA 0.09 0.15 0.55 -0.75 4.49 4.52 3da3A1 SER 17 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 3da3A1 SER 17 HB3 0.02 0.08 -0.30 -0.04 3.93 3.69 3da3A1 TYR 18 H -0.33 0.17 0.10 -0.55 8.29 7.67 3da3A1 TYR 18 HA -0.47 0.03 0.41 -0.75 4.56 3.78 3da3A1 TYR 18 HB2 -0.78 0.07 0.11 -0.04 3.06 2.42 3da3A1 TYR 18 HB3 -0.30 0.01 0.14 -0.04 2.98 2.79 3da3A1 TYR 18 HD2 -0.12 0.12 -0.14 -0.04 7.15 6.96 3da3A1 TYR 18 HE2 0.23 0.00 -0.25 -0.04 6.85 6.80 3da3A1 GLY 19 H -0.90 0.14 0.16 -0.55 8.43 7.28 3da3A1 GLY 19 HA2 -1.29 0.05 0.30 -0.51 4.01 2.55 3da3A1 GLY 19 HA3 -1.53 0.14 0.37 -0.51 4.01 2.48 3da3A1 ASN 20 H -0.30 0.38 -0.36 -0.55 8.53 7.71 3da3A1 ASN 20 HA -0.12 0.04 0.20 -0.75 4.76 4.13 3da3A1 ASN 20 HB2 -0.14 -0.02 0.00 -0.04 2.88 2.68 3da3A1 ASN 20 HB3 -0.12 0.08 0.10 -0.04 2.79 2.80 3da3A1 ASN 20 HD21 -0.02 -0.00 0.07 -0.04 7.03 7.04 3da3A1 ASN 20 HD22 -0.03 0.00 0.10 -0.04 7.74 7.77 3da3A1 GLY 21 H -0.14 0.40 -0.42 -0.55 8.43 7.72 3da3A1 GLY 21 HA2 -0.03 -0.00 0.26 -0.51 4.01 3.72 3da3A1 GLY 21 HA3 -0.02 0.11 0.62 -0.51 4.01 4.20 3da3A1 ALA 22 H -0.09 0.46 -0.42 -0.55 8.40 7.80 3da3A1 ALA 22 HA 0.08 0.02 0.19 -0.75 4.34 3.88 3da3A1 ALA 22 HB3 0.15 0.01 0.06 -0.04 1.41 1.58 3da3A1 PHE 23 H -0.23 0.21 -0.12 -0.55 8.34 7.64 3da3A1 PHE 23 HA 0.09 0.14 0.32 -0.75 4.62 4.42 3da3A1 PHE 23 HB2 0.12 -0.05 0.10 -0.04 3.15 3.28 3da3A1 PHE 23 HB3 0.10 0.13 0.00 -0.04 3.06 3.25 3da3A1 PHE 23 HD2 0.14 0.02 -0.25 -0.04 7.28 7.14 3da3A1 PHE 23 HE2 -0.38 -0.00 -0.11 -0.04 7.38 6.85 3da3A1 PHE 23 HZ -0.34 -0.01 -0.10 -0.04 7.32 6.83 3da3A1 SER 24 H 0.36 0.28 0.08 -0.55 8.46 8.63 3da3A1 SER 24 HA 0.22 0.08 0.63 -0.75 4.49 4.67 3da3A1 SER 24 HB2 0.11 -0.02 -0.16 -0.04 3.95 3.83 3da3A1 SER 24 HB3 0.06 0.12 -0.08 -0.04 3.93 3.99 3da3A1 LEU 25 H -0.35 0.12 0.05 -0.55 8.37 7.64 3da3A1 LEU 25 HA 0.06 0.05 0.62 -0.75 4.35 4.33 3da3A1 LEU 25 HB2 -0.15 0.00 0.11 -0.04 1.64 1.56 3da3A1 LEU 25 HB3 -0.08 0.00 -0.06 -0.04 1.64 1.47 3da3A1 LEU 25 HG -0.91 -0.04 0.02 -0.04 1.64 0.67 3da3A1 LEU 25 HD13 -0.85 0.01 -0.01 -0.04 0.93 0.03 3da3A1 LEU 25 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 3da3A1 SER 26 H 0.02 0.18 0.09 -0.55 8.46 8.21 3da3A1 SER 26 HA -0.06 0.12 0.95 -0.75 4.49 4.74 3da3A1 SER 26 HB2 -0.05 0.04 -0.04 -0.04 3.95 3.86 3da3A1 SER 26 HB3 0.02 0.03 -0.24 -0.04 3.93 3.69 3da3A1 ALA 27 H -0.22 0.10 0.04 -0.55 8.40 7.78 3da3A1 ALA 27 HA -1.58 0.02 0.38 -0.75 4.34 2.40 3da3A1 ALA 27 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 3da3A1 PRO 28 HA -0.07 0.11 0.65 -0.51 4.44 4.62 3da3A1 PRO 28 HB2 0.00 0.10 -0.03 -0.04 2.28 2.31 3da3A1 PRO 28 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 3da3A1 PRO 28 HG2 0.02 0.04 0.02 -0.04 2.03 2.06 3da3A1 PRO 28 HG3 0.06 0.00 0.06 -0.04 2.03 2.11 3da3A1 PRO 28 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 3da3A1 PRO 28 HD3 -0.11 0.07 0.16 -0.04 3.65 3.73 3da3A1 HIS 29 H 0.08 0.09 0.12 -0.55 8.41 8.15 3da3A1 HIS 29 HA -0.03 0.10 0.59 -0.75 4.63 4.54 3da3A1 HIS 29 HB2 -0.02 0.03 0.05 -0.04 3.26 3.27 3da3A1 HIS 29 HB3 -0.02 -0.04 0.10 -0.04 3.20 3.21 3da3A1 HIS 29 HD2 -0.01 -0.03 -0.23 -0.04 6.97 6.67 3da3A1 HIS 29 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 3da3A1 VAL 30 H -0.41 0.25 0.14 -0.55 8.24 7.67 3da3A1 VAL 30 HA -0.16 0.17 0.75 -0.75 4.13 4.13 3da3A1 VAL 30 HB -0.08 -0.00 -0.18 -0.04 2.12 1.81 3da3A1 VAL 30 HG13 -0.09 0.03 -0.17 -0.04 0.97 0.70 3da3A1 VAL 30 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 3da3A1 PRO 31 HA -0.09 0.04 0.51 -0.51 4.44 4.39 3da3A1 PRO 31 HB2 -0.02 0.01 0.01 -0.04 2.28 2.23 3da3A1 PRO 31 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3da3A1 PRO 31 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 3da3A1 PRO 31 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 3da3A1 PRO 31 HD2 -0.05 0.09 0.18 -0.04 3.68 3.85 3da3A1 PRO 31 HD3 -0.05 0.18 0.12 -0.04 3.65 3.86 3da3A1 GLY 32 H -0.03 0.09 0.17 -0.55 8.43 8.12 3da3A1 GLY 32 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.75 3da3A1 GLY 32 HA3 -0.03 0.21 0.80 -0.51 4.01 4.48 3da3A1 ALA 33 H -0.01 0.15 0.17 -0.55 8.40 8.16 3da3A1 ALA 33 HA -0.02 0.22 0.66 -0.75 4.34 4.45 3da3A1 ALA 33 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.45 3da3A1 GLY 34 H -0.01 0.16 0.17 -0.55 8.43 8.20 3da3A1 GLY 34 HA2 -0.01 0.09 0.36 -0.51 4.01 3.95 3da3A1 GLY 34 HA3 -0.01 0.15 0.58 -0.51 4.01 4.22 3da3A1 PRO 35 HA -0.03 0.07 0.42 -0.51 4.44 4.39 3da3A1 PRO 35 HB2 -0.04 0.07 -0.01 -0.04 2.28 2.26 3da3A1 PRO 35 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 3da3A1 PRO 35 HG2 -0.03 0.09 0.10 -0.04 2.03 2.15 3da3A1 PRO 35 HG3 -0.02 0.07 0.11 -0.04 2.03 2.14 3da3A1 PRO 35 HD2 -0.02 0.16 0.24 -0.04 3.68 4.02 3da3A1 PRO 35 HD3 -0.02 0.11 0.27 -0.04 3.65 3.98 3da3A1 LEU 36 H -0.02 0.22 -0.36 -0.55 8.37 7.65 3da3A1 LEU 36 HA -0.03 0.05 0.39 -0.75 4.35 4.01 3da3A1 LEU 36 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.65 3da3A1 LEU 36 HB3 -0.03 0.13 -0.07 -0.04 1.64 1.63 3da3A1 LEU 36 HG -0.02 -0.06 -0.01 -0.04 1.64 1.51 3da3A1 LEU 36 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3da3A1 LEU 36 HD23 -0.04 0.00 -0.25 -0.04 0.89 0.57 3da3A1 LEU 37 H -0.02 0.34 -0.41 -0.55 8.37 7.73 3da3A1 LEU 37 HA -0.03 0.11 0.33 -0.75 4.35 4.01 3da3A1 LEU 37 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.64 3da3A1 LEU 37 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.55 3da3A1 LEU 37 HG -0.03 -0.12 -0.25 -0.04 1.64 1.20 3da3A1 LEU 37 HD13 -0.01 0.04 0.06 -0.04 0.93 0.98 3da3A1 LEU 37 HD23 -0.06 0.05 -0.18 -0.04 0.89 0.66 3da3A1 VAL 38 H -0.02 0.15 -0.31 -0.55 8.24 7.52 3da3A1 VAL 38 HA -0.01 0.05 0.49 -0.75 4.13 3.90 3da3A1 VAL 38 HB -0.04 0.22 0.19 -0.04 2.12 2.44 3da3A1 VAL 38 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 3da3A1 VAL 38 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 3da3A1 GLN 39 H -0.03 0.50 -0.09 -0.55 8.47 8.31 3da3A1 GLN 39 HA -0.01 -0.01 0.46 -0.75 4.36 4.04 3da3A1 GLN 39 HB2 -0.05 0.01 0.12 -0.04 2.15 2.18 3da3A1 GLN 39 HB3 -0.01 0.19 0.11 -0.04 2.02 2.27 3da3A1 GLN 39 HG2 -0.02 0.02 -0.00 -0.04 2.40 2.35 3da3A1 GLN 39 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 3da3A1 GLN 39 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 3da3A1 GLN 39 HE22 0.03 -0.04 0.03 -0.04 7.69 7.66 3da3A1 VAL 40 H 0.01 0.31 -0.40 -0.55 8.24 7.61 3da3A1 VAL 40 HA 0.06 0.01 0.31 -0.75 4.13 3.75 3da3A1 VAL 40 HB 0.00 0.17 0.13 -0.04 2.12 2.39 3da3A1 VAL 40 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 3da3A1 VAL 40 HG23 -0.02 0.09 0.03 -0.04 0.95 1.01 3da3A1 VAL 41 H 0.04 0.44 -0.14 -0.55 8.24 8.03 3da3A1 VAL 41 HA 0.23 0.04 0.55 -0.75 4.13 4.20 3da3A1 VAL 41 HB 0.14 -0.03 0.05 -0.04 2.12 2.24 3da3A1 VAL 41 HG13 0.03 0.07 0.03 -0.04 0.97 1.06 3da3A1 VAL 41 HG23 -0.32 0.04 -0.02 -0.04 0.95 0.62 3da3A1 TYR 42 H 0.09 0.51 -0.11 -0.55 8.29 8.22 3da3A1 TYR 42 HA -0.11 -0.03 0.51 -0.75 4.56 4.18 3da3A1 TYR 42 HB2 -0.13 0.16 0.20 -0.04 3.06 3.25 3da3A1 TYR 42 HB3 -0.07 -0.03 -0.01 -0.04 2.98 2.83 3da3A1 TYR 42 HD2 -0.23 0.15 0.01 -0.04 7.15 7.04 3da3A1 TYR 42 HE2 -0.24 -0.04 -0.02 -0.04 6.85 6.51 3da3A1 SER 43 H 0.16 0.61 -0.09 -0.55 8.46 8.60 3da3A1 SER 43 HA 0.13 0.04 0.48 -0.75 4.49 4.37 3da3A1 SER 43 HB2 0.11 0.10 0.07 -0.04 3.95 4.20 3da3A1 SER 43 HB3 0.09 -0.04 0.05 -0.04 3.93 3.98 3da3A1 PHE 44 H 0.30 0.35 -0.30 -0.55 8.34 8.14 3da3A1 PHE 44 HA 0.06 0.02 0.53 -0.75 4.62 4.47 3da3A1 PHE 44 HB2 0.07 0.08 0.18 -0.04 3.15 3.44 3da3A1 PHE 44 HB3 0.16 0.10 0.19 -0.04 3.06 3.47 3da3A1 PHE 44 HD2 0.05 0.03 -0.07 -0.04 7.28 7.24 3da3A1 PHE 44 HE2 -0.13 -0.06 -0.23 -0.04 7.38 6.93 3da3A1 PHE 44 HZ -0.07 0.01 -0.17 -0.04 7.32 7.04 3da3A1 PHE 45 H 0.44 0.53 -0.16 -0.55 8.34 8.60 3da3A1 PHE 45 HA -0.35 0.04 0.52 -0.75 4.62 4.07 3da3A1 PHE 45 HB2 0.06 0.13 0.11 -0.04 3.15 3.40 3da3A1 PHE 45 HB3 -0.07 -0.12 -0.08 -0.04 3.06 2.75 3da3A1 PHE 45 HD2 -0.08 0.10 -0.02 -0.04 7.28 7.24 3da3A1 PHE 45 HE2 -0.81 0.02 -0.05 -0.04 7.38 6.50 3da3A1 PHE 45 HZ -0.32 0.01 -0.03 -0.04 7.32 6.93 3da3A1 GLN 46 H 0.07 0.31 -0.68 -0.55 8.47 7.63 3da3A1 GLN 46 HA 0.04 0.04 0.80 -0.75 4.36 4.48 3da3A1 GLN 46 HB2 0.07 0.20 0.14 -0.04 2.15 2.52 3da3A1 GLN 46 HB3 0.05 -0.05 0.15 -0.04 2.02 2.13 3da3A1 GLN 46 HG2 0.13 0.14 0.03 -0.04 2.40 2.66 3da3A1 GLN 46 HG3 0.10 -0.00 0.04 -0.04 2.39 2.48 3da3A1 GLN 46 HE21 0.06 -0.01 0.10 -0.04 6.97 7.08 3da3A1 GLN 46 HE22 0.06 0.05 0.13 -0.04 7.69 7.89 3da3A1 SER 47 H -0.13 0.34 -0.21 -0.55 8.46 7.92 3da3A1 SER 47 HA -0.01 0.17 0.65 -0.75 4.49 4.55 3da3A1 SER 47 HB2 0.03 0.14 0.17 -0.04 3.95 4.25 3da3A1 SER 47 HB3 -0.16 0.06 0.21 -0.04 3.93 4.01 3da3A1 PRO 48 HA -0.02 0.11 0.63 -0.51 4.44 4.64 3da3A1 PRO 48 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 3da3A1 PRO 48 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 3da3A1 PRO 48 HG2 0.02 0.06 0.14 -0.04 2.03 2.21 3da3A1 PRO 48 HG3 0.02 0.07 0.14 -0.04 2.03 2.22 3da3A1 PRO 48 HD2 0.02 0.09 0.27 -0.04 3.68 4.02 3da3A1 PRO 48 HD3 0.01 0.27 0.30 -0.04 3.65 4.19 3da3A1 ASN 49 H -0.03 0.15 -0.27 -0.55 8.53 7.84 3da3A1 ASN 49 HA 0.02 0.01 0.41 -0.75 4.76 4.46 3da3A1 ASN 49 HB2 0.13 0.05 0.09 -0.04 2.88 3.10 3da3A1 ASN 49 HB3 0.24 0.07 0.01 -0.04 2.79 3.07 3da3A1 ASN 49 HD21 0.07 0.03 0.02 -0.04 7.03 7.11 3da3A1 ASN 49 HD22 0.13 0.05 0.03 -0.04 7.74 7.91 3da3A1 MET 50 H -0.42 0.36 -0.26 -0.55 8.47 7.61 3da3A1 MET 50 HA -0.31 0.05 0.49 -0.75 4.52 3.99 3da3A1 MET 50 HB2 -0.87 -0.04 0.01 -0.04 2.15 1.21 3da3A1 MET 50 HB3 -1.47 0.17 0.02 -0.04 2.03 0.72 3da3A1 MET 50 HG2 -0.49 0.04 0.04 -0.04 2.63 2.18 3da3A1 MET 50 HG3 -0.30 0.19 0.02 -0.04 2.56 2.43 3da3A1 MET 50 HE3 -0.81 -0.01 -0.06 -0.04 2.10 1.18 3da3A1 CYS 51 H -0.07 0.25 -0.29 -0.55 8.50 7.83 3da3A1 CYS 51 HA 0.03 0.09 0.59 -0.75 4.58 4.55 3da3A1 CYS 51 HB2 0.06 0.08 0.07 -0.04 2.97 3.14 3da3A1 CYS 51 HB3 -0.01 0.07 0.17 -0.04 2.97 3.16 3da3A1 LEU 52 H -0.01 0.44 0.04 -0.55 8.37 8.29 3da3A1 LEU 52 HA -0.02 0.04 0.55 -0.75 4.35 4.17 3da3A1 LEU 52 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 3da3A1 LEU 52 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 3da3A1 LEU 52 HG 0.02 0.03 -0.16 -0.04 1.64 1.49 3da3A1 LEU 52 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3da3A1 LEU 52 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3da3A1 GLN 53 H 0.05 0.74 -0.11 -0.55 8.47 8.61 3da3A1 GLN 53 HA 0.07 0.01 0.37 -0.75 4.36 4.06 3da3A1 GLN 53 HB2 0.19 0.13 0.14 -0.04 2.15 2.57 3da3A1 GLN 53 HB3 0.17 0.03 0.09 -0.04 2.02 2.28 3da3A1 GLN 53 HG2 0.14 -0.02 -0.04 -0.04 2.40 2.44 3da3A1 GLN 53 HG3 0.11 -0.01 0.05 -0.04 2.39 2.50 3da3A1 GLN 53 HE21 -0.11 0.47 0.18 -0.04 6.97 7.47 3da3A1 GLN 53 HE22 0.04 -0.04 0.04 -0.04 7.69 7.69 3da3A1 ALA 54 H 0.07 0.34 -0.40 -0.55 8.40 7.86 3da3A1 ALA 54 HA 0.29 0.02 0.31 -0.75 4.34 4.20 3da3A1 ALA 54 HB3 0.06 0.05 0.09 -0.04 1.41 1.57 3da3A1 LEU 55 H -0.05 0.46 -0.15 -0.55 8.37 8.09 3da3A1 LEU 55 HA -0.05 0.05 0.49 -0.75 4.35 4.09 3da3A1 LEU 55 HB2 -0.05 0.06 0.19 -0.04 1.64 1.80 3da3A1 LEU 55 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.50 3da3A1 LEU 55 HG -0.16 0.02 0.04 -0.04 1.64 1.50 3da3A1 LEU 55 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3da3A1 LEU 55 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 3da3A1 THR 56 H 0.00 0.76 -0.05 -0.55 8.28 8.44 3da3A1 THR 56 HA -0.01 -0.00 0.44 -0.75 4.39 4.06 3da3A1 THR 56 HB 0.02 0.07 0.10 -0.04 4.32 4.47 3da3A1 THR 56 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 3da3A1 GLN 57 H 0.02 0.65 -0.20 -0.55 8.47 8.39 3da3A1 GLN 57 HA -0.15 0.00 0.38 -0.75 4.36 3.83 3da3A1 GLN 57 HB2 0.10 0.11 0.07 -0.04 2.15 2.39 3da3A1 GLN 57 HB3 -0.53 -0.07 -0.05 -0.04 2.02 1.33 3da3A1 GLN 57 HG2 -0.03 -0.05 0.00 -0.04 2.40 2.28 3da3A1 GLN 57 HG3 0.07 0.18 0.07 -0.04 2.39 2.67 3da3A1 GLN 57 HE21 0.23 0.38 0.06 -0.04 6.97 7.61 3da3A1 GLN 57 HE22 0.12 -0.04 0.00 -0.04 7.69 7.73 3da3A1 LEU 58 H -0.01 0.43 -0.26 -0.55 8.37 7.98 3da3A1 LEU 58 HA -0.00 0.03 0.64 -0.75 4.35 4.26 3da3A1 LEU 58 HB2 0.01 0.16 0.23 -0.04 1.64 2.00 3da3A1 LEU 58 HB3 0.05 0.01 -0.01 -0.04 1.64 1.64 3da3A1 LEU 58 HG 0.05 -0.02 0.00 -0.04 1.64 1.63 3da3A1 LEU 58 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 3da3A1 LEU 58 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3da3A1 GLU 59 H 0.00 0.66 0.04 -0.55 8.60 8.76 3da3A1 GLU 59 HA 0.04 0.01 0.49 -0.75 4.29 4.08 3da3A1 GLU 59 HB2 -0.01 0.11 0.21 -0.04 2.09 2.36 3da3A1 GLU 59 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.92 3da3A1 GLU 59 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 3da3A1 GLU 59 HG3 -0.00 0.18 0.06 -0.04 2.34 2.54 3da3A1 ASP 60 H -0.03 0.75 -0.09 -0.55 8.40 8.48 3da3A1 ASP 60 HA -0.02 -0.00 0.37 -0.75 4.63 4.23 3da3A1 ASP 60 HB2 -0.04 0.05 0.07 -0.04 2.71 2.75 3da3A1 ASP 60 HB3 -0.09 0.08 0.05 -0.04 2.70 2.70 3da3A1 TYR 61 H 0.06 0.34 -0.45 -0.55 8.29 7.70 3da3A1 TYR 61 HA 0.08 0.06 0.43 -0.75 4.56 4.38 3da3A1 TYR 61 HB2 -0.26 0.15 0.12 -0.04 3.06 3.03 3da3A1 TYR 61 HB3 -0.02 0.07 0.11 -0.04 2.98 3.11 3da3A1 TYR 61 HD2 0.04 0.03 -0.15 -0.04 7.15 7.04 3da3A1 TYR 61 HE2 -0.08 -0.04 -0.08 -0.04 6.85 6.61 3da3A1 ILE 62 H 0.16 0.52 -0.10 -0.55 8.25 8.28 3da3A1 ILE 62 HA 0.17 0.05 0.37 -0.75 4.18 4.02 3da3A1 ILE 62 HB 0.09 0.17 0.16 -0.04 1.89 2.26 3da3A1 ILE 62 HG12 0.28 -0.02 -0.02 -0.04 1.49 1.69 3da3A1 ILE 62 HG13 0.21 0.14 0.08 -0.04 1.21 1.60 3da3A1 ILE 62 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 3da3A1 ILE 62 HD13 0.24 -0.02 -0.06 -0.04 0.88 1.00 3da3A1 LYS 63 H 0.02 0.48 -0.15 -0.55 8.42 8.22 3da3A1 LYS 63 HA -0.02 -0.01 0.35 -0.75 4.32 3.88 3da3A1 LYS 63 HB2 -0.03 0.16 0.10 -0.04 1.87 2.06 3da3A1 LYS 63 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.64 3da3A1 LYS 63 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 3da3A1 LYS 63 HG3 -0.01 0.10 0.05 -0.04 1.46 1.55 3da3A1 LYS 63 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 3da3A1 LYS 63 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3da3A1 LYS 63 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3da3A1 LYS 63 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 3da3A1 LYS 64 H -0.10 0.19 -0.62 -0.55 8.42 7.33 3da3A1 LYS 64 HA -0.23 0.09 0.54 -0.75 4.32 3.97 3da3A1 LYS 64 HB2 -0.23 0.07 0.14 -0.04 1.87 1.81 3da3A1 LYS 64 HB3 -0.60 -0.06 0.04 -0.04 1.79 1.13 3da3A1 LYS 64 HG2 -0.14 -0.05 -0.06 -0.04 1.46 1.18 3da3A1 LYS 64 HG3 -0.09 0.23 0.04 -0.04 1.46 1.59 3da3A1 LYS 64 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 3da3A1 LYS 64 HD3 -0.12 -0.04 0.01 -0.04 1.68 1.49 3da3A1 LYS 64 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 3da3A1 LYS 64 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3da3A1 HIS 65 H -0.13 0.20 -0.10 -0.55 8.41 7.83 3da3A1 HIS 65 HA -0.12 0.16 0.99 -0.75 4.63 4.90 3da3A1 HIS 65 HB2 -0.53 0.13 0.08 -0.04 3.26 2.90 3da3A1 HIS 65 HB3 -0.16 -0.12 0.08 -0.04 3.20 2.95 3da3A1 HIS 65 HD2 -0.11 -0.04 0.02 -0.04 6.97 6.79 3da3A1 HIS 65 HE1 -0.23 -0.01 -0.05 -0.04 7.75 7.42 3da3A1 GLY 66 H 0.03 0.56 0.22 -0.55 8.43 8.69 3da3A1 GLY 66 HA2 0.04 0.01 0.41 -0.51 4.01 3.96 3da3A1 GLY 66 HA3 0.06 0.13 0.90 -0.51 4.01 4.58 3da3A1 ALA 67 H 0.08 0.17 0.16 -0.55 8.40 8.26 3da3A1 ALA 67 HA 0.23 0.09 0.47 -0.75 4.34 4.38 3da3A1 ALA 67 HB3 0.16 0.02 0.09 -0.04 1.41 1.64 3da3A1 SER 68 H 0.10 0.01 -0.12 -0.55 8.46 7.91 3da3A1 SER 68 HA 0.11 0.25 0.74 -0.75 4.49 4.83 3da3A1 SER 68 HB2 0.07 0.03 0.10 -0.04 3.95 4.11 3da3A1 SER 68 HB3 0.08 0.01 0.02 -0.04 3.93 4.00 3da3A1 ASN 69 H 0.10 0.10 -0.40 -0.55 8.53 7.79 3da3A1 ASN 69 HA 0.07 0.10 0.56 -0.75 4.76 4.73 3da3A1 ASN 69 HB2 0.09 0.21 0.14 -0.04 2.88 3.28 3da3A1 ASN 69 HB3 0.14 0.05 0.05 -0.04 2.79 2.99 3da3A1 ASN 69 HD21 0.10 0.01 0.02 -0.04 7.03 7.12 3da3A1 ASN 69 HD22 0.16 0.07 -0.02 -0.04 7.74 7.92 3da3A1 PRO 70 HA 0.04 0.12 0.46 -0.51 4.44 4.55 3da3A1 PRO 70 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 3da3A1 PRO 70 HB3 0.03 0.07 0.15 -0.04 2.02 2.23 3da3A1 PRO 70 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 3da3A1 PRO 70 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 3da3A1 PRO 70 HD2 0.05 0.04 0.31 -0.04 3.68 4.03 3da3A1 PRO 70 HD3 0.05 0.29 0.29 -0.04 3.65 4.23 3da3A1 LEU 71 H 0.07 0.13 -0.25 -0.55 8.37 7.77 3da3A1 LEU 71 HA 0.02 0.11 0.48 -0.75 4.35 4.20 3da3A1 LEU 71 HB2 0.05 0.02 0.07 -0.04 1.64 1.74 3da3A1 LEU 71 HB3 0.11 0.02 0.03 -0.04 1.64 1.75 3da3A1 LEU 71 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 3da3A1 LEU 71 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 3da3A1 LEU 71 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 3da3A1 THR 72 H 0.18 0.16 -0.16 -0.55 8.28 7.90 3da3A1 THR 72 HA 0.16 0.00 0.46 -0.75 4.39 4.26 3da3A1 THR 72 HB 0.16 0.27 0.04 -0.04 4.32 4.75 3da3A1 THR 72 HG23 0.25 -0.02 -0.14 -0.04 1.22 1.27 3da3A1 LEU 73 H 0.05 0.41 -0.36 -0.55 8.37 7.93 3da3A1 LEU 73 HA -0.07 0.04 0.42 -0.75 4.35 3.98 3da3A1 LEU 73 HB2 0.03 0.11 0.14 -0.04 1.64 1.87 3da3A1 LEU 73 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 3da3A1 LEU 73 HG 0.05 0.14 -0.12 -0.04 1.64 1.67 3da3A1 LEU 73 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.93 3da3A1 LEU 73 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 3da3A1 GLN 74 H 0.00 0.51 -0.04 -0.55 8.47 8.39 3da3A1 GLN 74 HA -0.02 0.06 0.61 -0.75 4.36 4.27 3da3A1 GLN 74 HB2 -0.02 0.07 0.28 -0.04 2.15 2.44 3da3A1 GLN 74 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.89 3da3A1 GLN 74 HG2 -0.04 0.07 0.11 -0.04 2.40 2.50 3da3A1 GLN 74 HG3 -0.01 0.08 0.09 -0.04 2.39 2.50 3da3A1 GLN 74 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 3da3A1 GLN 74 HE22 -0.04 0.21 0.04 -0.04 7.69 7.86 3da3A1 ILE 75 H -0.06 0.58 -0.20 -0.55 8.25 8.02 3da3A1 ILE 75 HA -0.13 -0.06 0.46 -0.75 4.18 3.70 3da3A1 ILE 75 HB -0.23 0.14 0.17 -0.04 1.89 1.93 3da3A1 ILE 75 HG12 -0.24 -0.12 -0.07 -0.04 1.49 1.02 3da3A1 ILE 75 HG13 -0.20 0.45 0.06 -0.04 1.21 1.48 3da3A1 ILE 75 HG23 -0.18 -0.04 -0.08 -0.04 0.93 0.59 3da3A1 ILE 75 HD13 -0.73 -0.02 -0.11 -0.04 0.88 -0.02 3da3A1 ILE 76 H -0.03 0.65 -0.05 -0.55 8.25 8.28 3da3A1 ILE 76 HA 0.01 -0.03 0.45 -0.75 4.18 3.86 3da3A1 ILE 76 HB -0.09 0.11 0.14 -0.04 1.89 2.01 3da3A1 ILE 76 HG12 0.02 -0.07 0.00 -0.04 1.49 1.40 3da3A1 ILE 76 HG13 0.00 0.00 0.08 -0.04 1.21 1.25 3da3A1 ILE 76 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.66 3da3A1 ILE 76 HD13 -0.28 -0.00 -0.09 -0.04 0.88 0.46 3da3A1 SER 77 H 0.07 0.43 -0.27 -0.55 8.46 8.14 3da3A1 SER 77 HA 0.44 0.00 0.30 -0.75 4.49 4.48 3da3A1 SER 77 HB2 0.17 0.07 0.10 -0.04 3.95 4.26 3da3A1 SER 77 HB3 0.03 0.05 0.16 -0.04 3.93 4.13 3da3A1 THR 78 H 0.02 0.63 -0.05 -0.55 8.28 8.34 3da3A1 THR 78 HA 0.08 0.05 0.45 -0.75 4.39 4.21 3da3A1 THR 78 HB -0.04 -0.03 0.17 -0.04 4.32 4.39 3da3A1 THR 78 HG23 0.12 -0.00 -0.11 -0.04 1.22 1.18 3da3A1 ASN 79 H 0.01 0.65 -0.07 -0.55 8.53 8.58 3da3A1 ASN 79 HA 0.11 -0.06 0.33 -0.75 4.76 4.39 3da3A1 ASN 79 HB2 -0.01 0.25 0.20 -0.04 2.88 3.28 3da3A1 ASN 79 HB3 0.05 -0.06 -0.00 -0.04 2.79 2.74 3da3A1 ASN 79 HD21 -0.74 -0.10 0.01 -0.04 7.03 6.16 3da3A1 ASN 79 HD22 -0.09 0.08 -0.04 -0.04 7.74 7.65 3da3A1 ILE 80 H 0.16 0.63 -0.07 -0.55 8.25 8.42 3da3A1 ILE 80 HA 0.14 -0.06 0.43 -0.75 4.18 3.93 3da3A1 ILE 80 HB 0.42 0.18 0.13 -0.04 1.89 2.58 3da3A1 ILE 80 HG12 -0.01 -0.11 0.04 -0.04 1.49 1.37 3da3A1 ILE 80 HG13 0.07 0.13 0.11 -0.04 1.21 1.49 3da3A1 ILE 80 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.01 3da3A1 ILE 80 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 3da3A1 GLY 81 H 0.19 0.54 -0.24 -0.55 8.43 8.37 3da3A1 GLY 81 HA2 -0.02 -0.07 0.38 -0.51 4.01 3.79 3da3A1 GLY 81 HA3 0.08 0.15 0.33 -0.51 4.01 4.06 3da3A1 TYR 82 H 0.31 0.56 -0.12 -0.55 8.29 8.49 3da3A1 TYR 82 HA -0.24 0.09 0.55 -0.75 4.56 4.21 3da3A1 TYR 82 HB2 0.18 0.16 0.21 -0.04 3.06 3.57 3da3A1 TYR 82 HB3 -0.17 -0.07 -0.01 -0.04 2.98 2.69 3da3A1 TYR 82 HD2 -0.43 0.14 -0.03 -0.04 7.15 6.80 3da3A1 TYR 82 HE2 -0.08 0.08 -0.13 -0.04 6.85 6.67 3da3A1 PHE 83 H 0.46 0.45 -0.12 -0.55 8.34 8.58 3da3A1 PHE 83 HA 0.08 -0.02 0.58 -0.75 4.62 4.51 3da3A1 PHE 83 HB2 0.07 0.21 0.21 -0.04 3.15 3.59 3da3A1 PHE 83 HB3 0.02 -0.05 0.02 -0.04 3.06 3.00 3da3A1 PHE 83 HD2 0.15 0.14 0.10 -0.04 7.28 7.62 3da3A1 PHE 83 HE2 0.12 -0.04 -0.06 -0.04 7.38 7.35 3da3A1 PHE 83 HZ -0.08 0.10 -0.06 -0.04 7.32 7.23 3da3A1 CYS 84 H -0.02 0.58 -0.06 -0.55 8.50 8.46 3da3A1 CYS 84 HA -0.08 -0.05 0.40 -0.75 4.58 4.10 3da3A1 CYS 84 HB2 -0.47 0.10 0.17 -0.04 2.97 2.74 3da3A1 CYS 84 HB3 -0.63 -0.01 -0.08 -0.04 2.97 2.20 3da3A1 ASN 85 H -0.53 0.68 -0.12 -0.55 8.53 8.01 3da3A1 ASN 85 HA -0.25 0.02 0.48 -0.75 4.76 4.26 3da3A1 ASN 85 HB2 -0.36 0.01 0.11 -0.04 2.88 2.60 3da3A1 ASN 85 HB3 -0.39 0.11 0.18 -0.04 2.79 2.66 3da3A1 ASN 85 HD21 -0.11 0.21 -0.17 -0.04 7.03 6.91 3da3A1 ASN 85 HD22 -0.28 0.03 -0.12 -0.04 7.74 7.34 3da3A1 ALA 86 H -0.24 0.44 -0.14 -0.55 8.40 7.92 3da3A1 ALA 86 HA -0.08 0.33 0.26 -0.75 4.34 4.09 3da3A1 ALA 86 HB3 -0.11 0.00 0.04 -0.04 1.41 1.30 3da3A1 ASP 87 H -0.05 0.61 -0.18 -0.55 8.40 8.23 3da3A1 ASP 87 HA 0.02 -0.10 0.37 -0.75 4.63 4.17 3da3A1 ASP 87 HB2 0.03 0.15 0.07 -0.04 2.71 2.92 3da3A1 ASP 87 HB3 0.01 0.17 0.05 -0.04 2.70 2.90 3da3A1 ARG 88 H -0.02 0.42 -0.37 -0.55 8.46 7.93 3da3A1 ARG 88 HA 0.05 0.00 0.49 -0.75 4.34 4.13 3da3A1 ARG 88 HB2 0.10 0.09 0.14 -0.04 1.90 2.18 3da3A1 ARG 88 HB3 0.06 0.22 0.16 -0.04 1.80 2.20 3da3A1 ARG 88 HG2 0.08 -0.03 -0.17 -0.04 1.67 1.51 3da3A1 ARG 88 HG3 0.07 -0.04 0.05 -0.04 1.67 1.71 3da3A1 ARG 88 HD2 0.17 0.10 -0.01 -0.04 3.22 3.43 3da3A1 ARG 88 HD3 0.20 -0.01 -0.01 -0.04 3.22 3.35 3da3A1 ASN 89 H 0.03 0.54 -0.15 -0.55 8.53 8.41 3da3A1 ASN 89 HA 0.19 0.02 0.44 -0.75 4.76 4.66 3da3A1 ASN 89 HB2 0.02 0.12 0.21 -0.04 2.88 3.19 3da3A1 ASN 89 HB3 0.00 -0.11 0.06 -0.04 2.79 2.70 3da3A1 ASN 89 HD21 0.10 0.02 -0.06 -0.04 7.03 7.05 3da3A1 ASN 89 HD22 0.04 0.65 0.22 -0.04 7.74 8.61 3da3A1 LEU 90 H 0.03 0.39 -0.31 -0.55 8.37 7.93 3da3A1 LEU 90 HA 0.03 0.12 0.35 -0.75 4.35 4.11 3da3A1 LEU 90 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 3da3A1 LEU 90 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 3da3A1 LEU 90 HG 0.02 0.09 -0.07 -0.04 1.64 1.63 3da3A1 LEU 90 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 3da3A1 LEU 90 HD23 0.03 -0.04 -0.14 -0.04 0.89 0.70 3da3A1 VAL 91 H 0.04 0.44 -0.20 -0.55 8.24 7.97 3da3A1 VAL 91 HA 0.02 0.01 0.50 -0.75 4.13 3.91 3da3A1 VAL 91 HB 0.03 0.15 0.13 -0.04 2.12 2.38 3da3A1 VAL 91 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 3da3A1 VAL 91 HG23 0.04 0.03 -0.20 -0.04 0.95 0.79 3da3A1 LEU 92 H 0.02 0.48 -0.14 -0.55 8.37 8.17 3da3A1 LEU 92 HA -0.11 0.05 0.54 -0.75 4.35 4.07 3da3A1 LEU 92 HB2 -0.00 0.09 0.08 -0.04 1.64 1.77 3da3A1 LEU 92 HB3 -0.25 -0.07 0.08 -0.04 1.64 1.37 3da3A1 LEU 92 HG -0.00 0.02 0.01 -0.04 1.64 1.62 3da3A1 LEU 92 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3da3A1 LEU 92 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.78 3da3A1 HIS 93 H 0.04 0.29 -0.51 -0.55 8.41 7.69 3da3A1 HIS 93 HA 0.00 0.12 0.68 -0.75 4.63 4.67 3da3A1 HIS 93 HB2 -0.10 0.07 0.15 -0.04 3.26 3.35 3da3A1 HIS 93 HB3 -0.06 -0.09 0.08 -0.04 3.20 3.09 3da3A1 HIS 93 HD2 0.04 -0.06 0.04 -0.04 6.97 6.95 3da3A1 HIS 93 HE1 0.20 -0.01 -0.04 -0.04 7.75 7.85 3da3A1 PRO 94 HA 0.03 0.12 0.45 -0.51 4.44 4.54 3da3A1 PRO 94 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 3da3A1 PRO 94 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 3da3A1 PRO 94 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 3da3A1 PRO 94 HG3 0.01 0.17 0.06 -0.04 2.03 2.22 3da3A1 PRO 94 HD2 0.01 0.04 0.04 -0.04 3.68 3.72 3da3A1 PRO 94 HD3 -0.04 0.23 -0.38 -0.04 3.65 3.42 3da3A1 GLY 95 H 0.03 0.12 0.21 -0.55 8.43 8.25 3da3A1 GLY 95 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 3da3A1 GLY 95 HA3 0.03 0.04 0.36 -0.51 4.01 3.92 3da3A1 ILE 96 H 0.02 0.29 -0.33 -0.55 8.25 7.68 3da3A1 ILE 96 HA 0.00 0.14 0.88 -0.75 4.18 4.44 3da3A1 ILE 96 HB -0.09 -0.18 0.09 -0.04 1.89 1.68 3da3A1 ILE 96 HG12 -0.02 0.45 0.01 -0.04 1.49 1.89 3da3A1 ILE 96 HG13 -0.04 -0.12 -0.43 -0.04 1.21 0.57 3da3A1 ILE 96 HG23 -0.04 0.06 -0.12 -0.04 0.93 0.79 3da3A1 ILE 96 HD13 -0.30 -0.03 -0.16 -0.04 0.88 0.34 3da3A1 SER 97 H 0.03 0.11 0.12 -0.55 8.46 8.18 3da3A1 SER 97 HA 0.08 0.14 0.44 -0.75 4.49 4.40 3da3A1 SER 97 HB2 0.19 0.05 0.10 -0.04 3.95 4.25 3da3A1 SER 97 HB3 0.13 0.12 0.12 -0.04 3.93 4.26 3da3A1 VAL 98 H 0.09 0.22 0.17 -0.55 8.24 8.16 3da3A1 VAL 98 HA 0.06 0.10 0.43 -0.75 4.13 3.97 3da3A1 VAL 98 HB 0.13 0.06 -0.04 -0.04 2.12 2.22 3da3A1 VAL 98 HG13 0.07 0.01 -0.00 -0.04 0.97 1.01 3da3A1 VAL 98 HG23 0.06 -0.00 0.14 -0.04 0.95 1.10 3da3A1 TYR 99 H 0.18 0.08 -0.27 -0.55 8.29 7.72 3da3A1 TYR 99 HA -0.23 0.11 0.38 -0.75 4.56 4.07 3da3A1 TYR 99 HB2 -0.45 0.07 0.11 -0.04 3.06 2.75 3da3A1 TYR 99 HB3 -0.41 -0.07 0.07 -0.04 2.98 2.53 3da3A1 TYR 99 HD2 -0.89 0.02 -0.23 -0.04 7.15 6.01 3da3A1 TYR 99 HE2 -0.63 0.02 -0.10 -0.04 6.85 6.10 3da3A1 ASP 100 H 0.18 0.04 -0.14 -0.55 8.40 7.94 3da3A1 ASP 100 HA 0.12 0.06 0.33 -0.75 4.63 4.39 3da3A1 ASP 100 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 3da3A1 ASP 100 HB3 -0.07 0.06 0.02 -0.04 2.70 2.67 3da3A1 ALA 101 H -0.00 0.48 -0.33 -0.55 8.40 8.00 3da3A1 ALA 101 HA -0.12 0.08 0.46 -0.75 4.34 4.01 3da3A1 ALA 101 HB3 -0.01 0.07 0.00 -0.04 1.41 1.44 3da3A1 TYR 102 H 0.05 0.45 -0.13 -0.55 8.29 8.12 3da3A1 TYR 102 HA -0.18 0.04 0.50 -0.75 4.56 4.16 3da3A1 TYR 102 HB2 -0.09 -0.01 0.14 -0.04 3.06 3.06 3da3A1 TYR 102 HB3 -0.35 0.08 0.13 -0.04 2.98 2.80 3da3A1 TYR 102 HD2 -0.87 0.00 -0.09 -0.04 7.15 6.15 3da3A1 TYR 102 HE2 -0.47 -0.04 -0.06 -0.04 6.85 6.25 3da3A1 HIS 103 H -0.01 0.13 -0.52 -0.55 8.41 7.47 3da3A1 HIS 103 HA -0.06 0.18 0.72 -0.75 4.63 4.72 3da3A1 HIS 103 HB2 -0.30 -0.01 -0.03 -0.04 3.26 2.88 3da3A1 HIS 103 HB3 -0.12 -0.07 0.06 -0.04 3.20 3.02 3da3A1 HIS 103 HD2 -0.09 -0.00 -0.02 -0.04 6.97 6.81 3da3A1 HIS 103 HE1 -1.67 -0.06 -0.05 -0.04 7.75 5.93 3da3A1 PHE 104 H 0.15 0.23 -0.21 -0.55 8.34 7.95 3da3A1 PHE 104 HA -0.02 -0.13 0.47 -0.75 4.62 4.19 3da3A1 PHE 104 HB2 -0.05 0.16 0.22 -0.04 3.15 3.44 3da3A1 PHE 104 HB3 -0.06 0.08 0.01 -0.04 3.06 3.05 3da3A1 PHE 104 HD2 -0.05 0.01 0.05 -0.04 7.28 7.26 3da3A1 PHE 104 HE2 -0.25 -0.03 0.01 -0.04 7.38 7.07 3da3A1 PHE 104 HZ -0.20 -0.04 0.00 -0.04 7.32 7.04 3da3A1 ALA 105 H -0.09 0.03 0.19 -0.55 8.40 7.99 3da3A1 ALA 105 HA -0.05 0.12 0.16 -0.75 4.34 3.82 3da3A1 ALA 105 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 3da3A1 LYS 106 H -0.42 0.09 -0.30 -0.55 8.42 7.23 3da3A1 LYS 106 HA -0.12 0.03 0.74 -0.75 4.32 4.21 3da3A1 LYS 106 HB2 -0.16 -0.02 -0.07 -0.04 1.87 1.58 3da3A1 LYS 106 HB3 -0.31 -0.04 0.04 -0.04 1.79 1.44 3da3A1 LYS 106 HG2 -0.11 0.11 -0.40 -0.04 1.46 1.02 3da3A1 LYS 106 HG3 -0.09 -0.03 -0.02 -0.04 1.46 1.28 3da3A1 LYS 106 HD2 -0.11 -0.04 -0.04 -0.04 1.69 1.46 3da3A1 LYS 106 HD3 -0.12 0.01 -0.07 -0.04 1.68 1.46 3da3A1 LYS 106 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3da3A1 LYS 106 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3da3A1 PRO 107 HA -0.07 -0.02 0.35 -0.51 4.44 4.19 3da3A1 PRO 107 HB2 -0.03 0.10 -0.13 -0.04 2.28 2.17 3da3A1 PRO 107 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.97 3da3A1 PRO 107 HG2 0.02 0.06 -0.05 -0.04 2.03 2.02 3da3A1 PRO 107 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 3da3A1 PRO 107 HD2 0.05 0.17 0.44 -0.04 3.68 4.30 3da3A1 PRO 107 HD3 0.00 0.04 -0.03 -0.04 3.65 3.62 3da3A1 ALA 108 H -0.06 0.02 0.09 -0.55 8.40 7.91 3da3A1 ALA 108 HA -0.08 0.25 0.41 -0.75 4.34 4.17 3da3A1 ALA 108 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 3da3A1 PRO 109 HA -0.33 0.11 0.38 -0.51 4.44 4.09 3da3A1 PRO 109 HB2 -1.08 -0.06 0.00 -0.04 2.28 1.11 3da3A1 PRO 109 HB3 -0.85 0.06 0.13 -0.04 2.02 1.33 3da3A1 PRO 109 HG2 -0.19 0.02 0.05 -0.04 2.03 1.87 3da3A1 PRO 109 HG3 -0.24 0.24 -0.01 -0.04 2.03 1.97 3da3A1 PRO 109 HD2 -0.12 0.00 0.18 -0.04 3.68 3.70 3da3A1 PRO 109 HD3 -0.11 0.24 0.18 -0.04 3.65 3.92 3da3A1 SER 110 H -0.17 0.12 -0.28 -0.55 8.46 7.58 3da3A1 SER 110 HA -0.08 0.14 0.51 -0.75 4.49 4.30 3da3A1 SER 110 HB2 0.07 0.22 -0.03 -0.04 3.95 4.17 3da3A1 SER 110 HB3 0.08 0.01 -0.04 -0.04 3.93 3.94 3da3A1 GLN 111 H -0.09 0.38 -0.62 -0.55 8.47 7.59 3da3A1 GLN 111 HA -0.05 0.17 0.76 -0.75 4.36 4.48 3da3A1 GLN 111 HB2 -0.06 0.10 0.00 -0.04 2.15 2.16 3da3A1 GLN 111 HB3 -0.06 -0.05 0.11 -0.04 2.02 1.98 3da3A1 GLN 111 HG2 -0.04 -0.06 -0.29 -0.04 2.40 1.96 3da3A1 GLN 111 HG3 -0.04 -0.05 -0.03 -0.04 2.39 2.23 3da3A1 GLN 111 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 3da3A1 GLN 111 HE22 -0.03 0.05 -0.15 -0.04 7.69 7.52 3da3A1 TYR 112 H 0.01 0.20 -0.47 -0.55 8.29 7.47 3da3A1 TYR 112 HA -0.09 0.03 0.25 -0.75 4.56 4.00 3da3A1 TYR 112 HB2 -0.15 0.09 0.01 -0.04 3.06 2.97 3da3A1 TYR 112 HB3 -0.11 -0.02 -0.06 -0.04 2.98 2.75 3da3A1 TYR 112 HD2 -0.04 -0.02 -0.16 -0.04 7.15 6.89 3da3A1 TYR 112 HE2 0.10 0.01 -0.17 -0.04 6.85 6.75 3da3A1 ASP 113 H -0.68 0.19 0.06 -0.55 8.40 7.43 3da3A1 ASP 113 HA -0.24 0.30 0.76 -0.75 4.63 4.69 3da3A1 ASP 113 HB2 -0.17 0.10 0.01 -0.04 2.71 2.61 3da3A1 ASP 113 HB3 -0.25 -0.00 0.14 -0.04 2.70 2.55 3da3A1 TYR 114 H -0.14 0.77 0.14 -0.55 8.29 8.51 3da3A1 TYR 114 HA -0.21 0.05 0.28 -0.75 4.56 3.92 3da3A1 TYR 114 HB2 -0.09 0.01 0.10 -0.04 3.06 3.05 3da3A1 TYR 114 HB3 -0.25 -0.00 0.14 -0.04 2.98 2.83 3da3A1 TYR 114 HD2 0.17 -0.02 -0.12 -0.04 7.15 7.14 3da3A1 TYR 114 HE2 0.25 0.11 -0.23 -0.04 6.85 6.94 3da3A1 ARG 115 H -0.03 0.14 -0.03 -0.55 8.46 7.99 3da3A1 ARG 115 HA -0.06 0.12 0.33 -0.75 4.34 3.98 3da3A1 ARG 115 HB2 -0.07 -0.07 0.06 -0.04 1.90 1.78 3da3A1 ARG 115 HB3 -0.04 0.05 -0.02 -0.04 1.80 1.74 3da3A1 ARG 115 HG2 0.00 -0.04 0.07 -0.04 1.67 1.65 3da3A1 ARG 115 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.63 3da3A1 ARG 115 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3da3A1 ARG 115 HD3 0.09 0.06 0.03 -0.04 3.22 3.35 3da3A1 SER 116 H -0.17 0.04 -0.29 -0.55 8.46 7.49 3da3A1 SER 116 HA -0.11 0.18 0.70 -0.75 4.49 4.51 3da3A1 SER 116 HB2 -0.09 0.00 0.09 -0.04 3.95 3.91 3da3A1 SER 116 HB3 -0.10 -0.08 0.03 -0.04 3.93 3.73 3da3A1 MET 117 H -0.29 0.26 -0.14 -0.55 8.47 7.75 3da3A1 MET 117 HA -0.12 0.20 0.90 -0.75 4.52 4.75 3da3A1 MET 117 HB2 -0.59 0.19 0.06 -0.04 2.15 1.77 3da3A1 MET 117 HB3 -0.08 -0.05 0.01 -0.04 2.03 1.87 3da3A1 MET 117 HG2 -0.10 0.02 -0.04 -0.04 2.63 2.46 3da3A1 MET 117 HG3 -0.20 -0.09 -0.22 -0.04 2.56 2.01 3da3A1 MET 117 HE3 0.07 0.02 -0.05 -0.04 2.10 2.10 3da3A1 ASN 118 H -0.35 0.53 0.08 -0.55 8.53 8.24 3da3A1 ASN 118 HA -0.01 -0.06 0.31 -0.75 4.76 4.25 3da3A1 ASN 118 HB2 -0.27 -0.04 0.02 -0.04 2.88 2.55 3da3A1 ASN 118 HB3 -1.30 0.01 0.10 -0.04 2.79 1.56 3da3A1 ASN 118 HD21 -0.22 -0.03 -0.03 -0.04 7.03 6.71 3da3A1 ASN 118 HD22 -0.47 0.32 0.06 -0.04 7.74 7.61 3da3A1 MET 119 H 0.07 0.13 0.17 -0.55 8.47 8.30 3da3A1 MET 119 HA -0.04 0.20 0.96 -0.75 4.52 4.88 3da3A1 MET 119 HB2 0.04 0.13 0.04 -0.04 2.15 2.33 3da3A1 MET 119 HB3 0.01 -0.16 0.12 -0.04 2.03 1.96 3da3A1 MET 119 HG2 0.01 0.09 -0.08 -0.04 2.63 2.60 3da3A1 MET 119 HG3 0.05 0.06 -0.02 -0.04 2.56 2.60 3da3A1 MET 119 HE3 0.06 0.04 0.03 -0.04 2.10 2.19 3da3A1 LYS 120 H -0.04 0.14 0.15 -0.55 8.42 8.11 3da3A1 LYS 120 HA -0.12 0.21 0.60 -0.75 4.32 4.26 3da3A1 LYS 120 HB2 -0.04 0.05 0.13 -0.04 1.87 1.97 3da3A1 LYS 120 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 3da3A1 LYS 120 HG2 0.01 -0.11 -0.30 -0.04 1.46 1.01 3da3A1 LYS 120 HG3 -0.02 0.25 -0.04 -0.04 1.46 1.61 3da3A1 LYS 120 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 3da3A1 LYS 120 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.48 3da3A1 LYS 120 HE2 0.02 -0.04 -0.18 -0.04 2.99 2.76 3da3A1 LYS 120 HE3 0.01 0.09 -0.31 -0.04 2.99 2.74 3da3A1 GLN 121 H 0.01 0.03 -0.11 -0.55 8.47 7.86 3da3A1 GLN 121 HA 0.05 0.20 0.54 -0.75 4.36 4.39 3da3A1 GLN 121 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 3da3A1 GLN 121 HB3 0.03 0.01 0.04 -0.04 2.02 2.05 3da3A1 GLN 121 HG2 0.05 0.12 -0.17 -0.04 2.40 2.35 3da3A1 GLN 121 HG3 0.05 -0.06 -0.07 -0.04 2.39 2.27 3da3A1 GLN 121 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 3da3A1 GLN 121 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 3da3A1 MET 122 H 0.08 0.68 0.45 -0.55 8.47 9.13 3da3A1 MET 122 HA 0.07 0.15 0.79 -0.75 4.52 4.78 3da3A1 MET 122 HB2 0.09 0.07 0.08 -0.04 2.15 2.35 3da3A1 MET 122 HB3 0.02 -0.22 0.04 -0.04 2.03 1.83 3da3A1 MET 122 HG2 0.16 0.01 -0.10 -0.04 2.63 2.66 3da3A1 MET 122 HG3 0.15 0.15 -0.21 -0.04 2.56 2.61 3da3A1 MET 122 HE3 0.20 -0.01 -0.14 -0.04 2.10 2.12 3da3A1 SER 123 H 0.04 0.11 0.12 -0.55 8.46 8.18 3da3A1 SER 123 HA 0.05 0.19 0.33 -0.75 4.49 4.31 3da3A1 SER 123 HB2 0.04 0.08 0.02 -0.04 3.95 4.05 3da3A1 SER 123 HB3 0.04 0.18 0.07 -0.04 3.93 4.17 3da3A1 GLY 124 H 0.04 0.02 -0.13 -0.55 8.43 7.82 3da3A1 GLY 124 HA2 0.15 -0.03 0.21 -0.51 4.01 3.83 3da3A1 GLY 124 HA3 0.12 0.19 0.45 -0.51 4.01 4.26 3da3A1 ASN 125 H 0.05 -0.10 -0.37 -0.55 8.53 7.57 3da3A1 ASN 125 HA 0.06 0.23 0.54 -0.75 4.76 4.84 3da3A1 ASN 125 HB2 0.05 0.10 0.03 -0.04 2.88 3.02 3da3A1 ASN 125 HB3 0.05 -0.15 0.02 -0.04 2.79 2.66 3da3A1 ASN 125 HD21 0.05 0.01 0.07 -0.04 7.03 7.13 3da3A1 ASN 125 HD22 0.05 0.07 0.04 -0.04 7.74 7.85 3da3A1 VAL 126 H 0.04 0.23 0.12 -0.55 8.24 8.08 3da3A1 VAL 126 HA 0.05 0.07 0.31 -0.75 4.13 3.79 3da3A1 VAL 126 HB 0.01 -0.07 0.04 -0.04 2.12 2.06 3da3A1 VAL 126 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 3da3A1 VAL 126 HG23 -0.02 0.04 -0.12 -0.04 0.95 0.81 3da3A1 THR 127 H 0.06 0.07 -0.29 -0.55 8.28 7.58 3da3A1 THR 127 HA 0.36 0.10 0.47 -0.75 4.39 4.57 3da3A1 THR 127 HB 0.16 0.09 0.04 -0.04 4.32 4.58 3da3A1 THR 127 HG23 -0.06 0.01 0.00 -0.04 1.22 1.14 3da3A1 THR 128 H 0.01 0.45 -0.45 -0.55 8.28 7.74 3da3A1 THR 128 HA -0.07 0.02 0.14 -0.75 4.39 3.72 3da3A1 THR 128 HB -0.19 0.21 -0.04 -0.04 4.32 4.25 3da3A1 THR 128 HG23 -0.47 0.02 -0.15 -0.04 1.22 0.58 3da3A1 PRO 129 HA -0.13 0.08 0.43 -0.51 4.44 4.32 3da3A1 PRO 129 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.18 3da3A1 PRO 129 HB3 0.02 0.03 0.01 -0.04 2.02 2.03 3da3A1 PRO 129 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 3da3A1 PRO 129 HG3 0.10 0.15 0.09 -0.04 2.03 2.33 3da3A1 PRO 129 HD2 -0.01 0.35 -0.23 -0.04 3.68 3.75 3da3A1 PRO 129 HD3 -0.06 0.12 -0.01 -0.04 3.65 3.65 3da3A1 ILE 130 H -0.11 0.26 -0.21 -0.55 8.25 7.64 3da3A1 ILE 130 HA -0.14 0.07 0.53 -0.75 4.18 3.88 3da3A1 ILE 130 HB -0.27 0.11 0.07 -0.04 1.89 1.77 3da3A1 ILE 130 HG12 -0.27 -0.04 -0.03 -0.04 1.49 1.11 3da3A1 ILE 130 HG13 -0.37 0.03 0.06 -0.04 1.21 0.89 3da3A1 ILE 130 HG23 -0.28 0.00 0.01 -0.04 0.93 0.62 3da3A1 ILE 130 HD13 -1.10 0.04 0.01 -0.04 0.88 -0.21 3da3A1 VAL 131 H -0.07 0.28 -0.20 -0.55 8.24 7.70 3da3A1 VAL 131 HA -0.11 0.05 0.45 -0.75 4.13 3.76 3da3A1 VAL 131 HB -0.09 0.03 0.05 -0.04 2.12 2.07 3da3A1 VAL 131 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.76 3da3A1 VAL 131 HG23 0.04 0.05 -0.16 -0.04 0.95 0.84 3da3A1 ALA 132 H -0.19 0.61 -0.11 -0.55 8.40 8.17 3da3A1 ALA 132 HA -0.11 0.06 0.50 -0.75 4.34 4.03 3da3A1 ALA 132 HB3 -0.27 0.03 0.04 -0.04 1.41 1.16 3da3A1 LEU 133 H -0.14 0.38 -0.23 -0.55 8.37 7.83 3da3A1 LEU 133 HA -0.00 0.05 0.54 -0.75 4.35 4.19 3da3A1 LEU 133 HB2 -0.04 0.02 0.13 -0.04 1.64 1.71 3da3A1 LEU 133 HB3 -0.11 0.12 0.13 -0.04 1.64 1.73 3da3A1 LEU 133 HG -0.10 -0.00 -0.13 -0.04 1.64 1.37 3da3A1 LEU 133 HD13 0.02 -0.01 0.03 -0.04 0.93 0.94 3da3A1 LEU 133 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3da3A1 ALA 134 H -0.17 0.59 -0.03 -0.55 8.40 8.24 3da3A1 ALA 134 HA -0.54 0.00 0.46 -0.75 4.34 3.51 3da3A1 ALA 134 HB3 -0.01 0.11 0.09 -0.04 1.41 1.56 3da3A1 HIS 135 H -0.26 0.43 -0.38 -0.55 8.41 7.65 3da3A1 HIS 135 HA 0.04 -0.01 0.28 -0.75 4.63 4.19 3da3A1 HIS 135 HB2 -0.52 0.11 0.05 -0.04 3.26 2.86 3da3A1 HIS 135 HB3 -0.66 0.01 0.01 -0.04 3.20 2.52 3da3A1 HIS 135 HD2 -0.13 -0.09 -0.08 -0.04 6.97 6.62 3da3A1 HIS 135 HE1 0.12 -0.10 -0.02 -0.04 7.75 7.71 3da3A1 TYR 136 H 0.09 0.34 -0.33 -0.55 8.29 7.84 3da3A1 TYR 136 HA 0.25 0.23 0.68 -0.75 4.56 4.97 3da3A1 TYR 136 HB2 0.40 -0.02 0.08 -0.04 3.06 3.48 3da3A1 TYR 136 HB3 0.09 0.14 0.22 -0.04 2.98 3.38 3da3A1 TYR 136 HD2 0.15 0.04 -0.20 -0.04 7.15 7.10 3da3A1 TYR 136 HE2 0.06 0.09 -0.20 -0.04 6.85 6.76 3da3A1 LEU 137 H -0.16 0.57 0.04 -0.55 8.37 8.27 3da3A1 LEU 137 HA -0.34 0.20 0.39 -0.75 4.35 3.85 3da3A1 LEU 137 HB2 -1.91 0.03 0.18 -0.04 1.64 -0.10 3da3A1 LEU 137 HB3 -1.58 -0.02 0.04 -0.04 1.64 0.05 3da3A1 LEU 137 HG -0.34 0.18 -0.01 -0.04 1.64 1.42 3da3A1 LEU 137 HD13 -0.76 -0.04 -0.11 -0.04 0.93 -0.02 3da3A1 LEU 137 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 3da3A1 TRP 138 H -0.22 0.51 -0.09 -0.55 7.97 7.62 3da3A1 TRP 138 HA -0.10 0.19 0.74 -0.75 4.62 4.69 3da3A1 TRP 138 HB2 -0.99 0.06 -0.01 -0.04 3.23 2.25 3da3A1 TRP 138 HB3 -0.33 -0.09 0.07 -0.04 3.23 2.84 3da3A1 TRP 138 HD1 -0.12 0.06 -0.12 -0.04 7.22 7.00 3da3A1 TRP 138 HE1 -0.08 0.43 -0.47 -0.04 10.20 10.04 3da3A1 TRP 138 HE3 -0.70 0.02 0.02 -0.04 7.59 6.88 3da3A1 TRP 138 HZ2 -0.08 0.00 -0.19 -0.04 7.44 7.14 3da3A1 TRP 138 HZ3 -0.11 -0.08 -0.01 -0.04 7.13 6.90 3da3A1 TRP 138 HH2 -0.05 -0.00 -0.02 -0.04 7.19 7.08 3da3A1 GLY 139 H 0.07 0.26 -0.17 -0.55 8.43 8.04 3da3A1 GLY 139 HA2 0.32 0.02 0.28 -0.51 4.01 4.13 3da3A1 GLY 139 HA3 0.08 0.16 0.39 -0.51 4.01 4.13 3da3A1 ASN 140 H 0.04 0.19 -0.24 -0.55 8.53 7.97 3da3A1 ASN 140 HA 0.02 0.02 0.26 -0.75 4.76 4.31 3da3A1 ASN 140 HB2 0.06 0.14 -0.17 -0.04 2.88 2.86 3da3A1 ASN 140 HB3 0.03 -0.05 0.21 -0.04 2.79 2.95 3da3A1 ASN 140 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.99 3da3A1 ASN 140 HD22 0.10 0.21 -0.21 -0.04 7.74 7.81 3da3A1 GLY 141 H 0.07 0.20 -0.13 -0.55 8.43 8.01 3da3A1 GLY 141 HA2 0.17 0.13 0.06 -0.51 4.01 3.87 3da3A1 GLY 141 HA3 0.08 0.02 0.36 -0.51 4.01 3.96 3da3A1 ALA 142 H 0.01 0.24 -0.66 -0.55 8.40 7.45 3da3A1 ALA 142 HA 0.02 -0.00 0.51 -0.75 4.34 4.11 3da3A1 ALA 142 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3da3A1 GLU 143 H 0.00 0.05 0.19 -0.55 8.60 8.30 3da3A1 GLU 143 HA 0.12 0.15 0.58 -0.75 4.29 4.38 3da3A1 GLU 143 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 3da3A1 GLU 143 HB3 0.02 -0.05 0.11 -0.04 1.99 2.02 3da3A1 GLU 143 HG2 0.06 0.09 -0.01 -0.04 2.34 2.44 3da3A1 GLU 143 HG3 0.09 0.07 0.08 -0.04 2.34 2.55 3da3A1 ARG 144 H 0.16 0.55 0.46 -0.55 8.46 9.07 3da3A1 ARG 144 HA -0.04 0.23 1.04 -0.75 4.34 4.82 3da3A1 ARG 144 HB2 0.24 -0.09 0.05 -0.04 1.90 2.05 3da3A1 ARG 144 HB3 0.05 0.02 0.20 -0.04 1.80 2.04 3da3A1 ARG 144 HG2 -0.38 0.07 -0.19 -0.04 1.67 1.14 3da3A1 ARG 144 HG3 -0.31 -0.07 -0.07 -0.04 1.67 1.18 3da3A1 ARG 144 HD2 -0.68 0.12 0.01 -0.04 3.22 2.62 3da3A1 ARG 144 HD3 -0.28 0.16 -0.14 -0.04 3.22 2.92 3da3A1 SER 145 H 0.07 0.64 0.37 -0.55 8.46 9.00 3da3A1 SER 145 HA 0.11 0.14 0.89 -0.75 4.49 4.88 3da3A1 SER 145 HB2 0.05 0.05 -0.26 -0.04 3.95 3.75 3da3A1 SER 145 HB3 0.05 -0.06 -0.18 -0.04 3.93 3.70 3da3A1 VAL 146 H 0.13 0.86 0.34 -0.55 8.24 9.02 3da3A1 VAL 146 HA 0.10 0.13 0.50 -0.75 4.13 4.11 3da3A1 VAL 146 HB 0.18 -0.02 -0.05 -0.04 2.12 2.19 3da3A1 VAL 146 HG13 0.22 -0.01 -0.15 -0.04 0.97 0.98 3da3A1 VAL 146 HG23 0.14 0.08 -0.20 -0.04 0.95 0.94 3da3A1 ASN 147 H 0.08 0.18 0.07 -0.55 8.53 8.31 3da3A1 ASN 147 HA 0.07 0.23 0.73 -0.75 4.76 5.04 3da3A1 ASN 147 HB2 0.06 0.07 0.11 -0.04 2.88 3.08 3da3A1 ASN 147 HB3 0.06 -0.06 0.01 -0.04 2.79 2.77 3da3A1 ASN 147 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.92 3da3A1 ASN 147 HD22 0.05 0.03 -0.05 -0.04 7.74 7.73 3da3A1 ILE 148 H 0.07 0.66 0.17 -0.55 8.25 8.60 3da3A1 ILE 148 HA 0.07 0.06 0.38 -0.75 4.18 3.94 3da3A1 ILE 148 HB 0.07 0.18 -0.00 -0.04 1.89 2.09 3da3A1 ILE 148 HG12 0.06 -0.07 -0.12 -0.04 1.49 1.31 3da3A1 ILE 148 HG13 0.05 -0.01 -0.02 -0.04 1.21 1.19 3da3A1 ILE 148 HG23 0.06 0.03 -0.27 -0.04 0.93 0.70 3da3A1 ILE 148 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 3da3A1 ALA 149 H 0.06 0.11 -0.28 -0.55 8.40 7.75 3da3A1 ALA 149 HA 0.06 0.07 0.46 -0.75 4.34 4.19 3da3A1 ALA 149 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 3da3A1 ASN 150 H 0.08 0.46 -0.60 -0.55 8.53 7.93 3da3A1 ASN 150 HA 0.07 0.19 0.97 -0.75 4.76 5.24 3da3A1 ASN 150 HB2 0.09 0.07 0.04 -0.04 2.88 3.03 3da3A1 ASN 150 HB3 0.08 0.20 0.25 -0.04 2.79 3.28 3da3A1 ASN 150 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.01 3da3A1 ASN 150 HD22 0.07 -0.04 0.05 -0.04 7.74 7.77 3da3A1 ILE 151 H 0.09 0.29 -0.12 -0.55 8.25 7.96 3da3A1 ILE 151 HA 0.12 0.24 0.56 -0.75 4.18 4.34 3da3A1 ILE 151 HB 0.04 -0.08 0.10 -0.04 1.89 1.92 3da3A1 ILE 151 HG12 0.07 0.22 0.10 -0.04 1.49 1.84 3da3A1 ILE 151 HG13 0.08 -0.09 -0.25 -0.04 1.21 0.91 3da3A1 ILE 151 HG23 0.12 0.05 -0.13 -0.04 0.93 0.93 3da3A1 ILE 151 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3da3A1 GLY 152 H 0.09 0.15 -0.51 -0.55 8.43 7.61 3da3A1 GLY 152 HA2 0.10 0.07 0.20 -0.51 4.01 3.86 3da3A1 GLY 152 HA3 0.11 0.01 0.27 -0.51 4.01 3.89 3da3A1 LEU 153 H 0.11 0.08 -0.20 -0.55 8.37 7.81 3da3A1 LEU 153 HA 0.29 0.02 0.31 -0.75 4.35 4.22 3da3A1 LEU 153 HB2 0.08 0.01 0.01 -0.04 1.64 1.70 3da3A1 LEU 153 HB3 0.06 -0.04 -0.20 -0.04 1.64 1.41 3da3A1 LEU 153 HG 0.08 0.08 -0.08 -0.04 1.64 1.68 3da3A1 LEU 153 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.72 3da3A1 LEU 153 HD23 0.17 0.01 -0.15 -0.04 0.89 0.88 3da3A1 LYS 154 H 0.34 0.19 0.10 -0.55 8.42 8.49 3da3A1 LYS 154 HA -0.01 0.13 0.67 -0.75 4.32 4.36 3da3A1 LYS 154 HB2 0.01 0.09 -0.02 -0.04 1.87 1.90 3da3A1 LYS 154 HB3 -0.67 -0.04 0.11 -0.04 1.79 1.15 3da3A1 LYS 154 HG2 -0.13 -0.02 -0.04 -0.04 1.46 1.23 3da3A1 LYS 154 HG3 -0.20 -0.00 -0.30 -0.04 1.46 0.92 3da3A1 LYS 154 HD2 -0.02 -0.05 0.11 -0.04 1.69 1.68 3da3A1 LYS 154 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 3da3A1 LYS 154 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 3da3A1 LYS 154 HE3 -0.02 0.20 0.02 -0.04 2.99 3.15 3da3A1 ILE 155 H -0.01 0.18 -0.02 -0.55 8.25 7.85 3da3A1 ILE 155 HA 0.02 0.10 0.55 -0.75 4.18 4.10 3da3A1 ILE 155 HB 0.03 0.02 -0.06 -0.04 1.89 1.84 3da3A1 ILE 155 HG12 -0.00 0.00 -0.21 -0.04 1.49 1.24 3da3A1 ILE 155 HG13 0.06 0.03 -0.18 -0.04 1.21 1.08 3da3A1 ILE 155 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.62 3da3A1 ILE 155 HD13 -0.19 0.02 -0.28 -0.04 0.88 0.39 3da3A1 SER 156 H 0.04 0.18 -0.04 -0.55 8.46 8.09 3da3A1 SER 156 HA 0.06 0.25 0.74 -0.75 4.49 4.78 3da3A1 SER 156 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 3da3A1 SER 156 HB3 0.04 -0.04 0.05 -0.04 3.93 3.94 3da3A1 PRO 157 HA -0.27 0.02 0.13 -0.51 4.44 3.81 3da3A1 PRO 157 HB2 -0.29 0.08 -0.18 -0.04 2.28 1.86 3da3A1 PRO 157 HB3 -0.32 0.01 -0.06 -0.04 2.02 1.61 3da3A1 PRO 157 HG2 0.40 0.13 -0.08 -0.04 2.03 2.44 3da3A1 PRO 157 HG3 0.13 0.04 -0.09 -0.04 2.03 2.07 3da3A1 PRO 157 HD2 0.29 0.18 0.00 -0.04 3.68 4.11 3da3A1 PRO 157 HD3 0.11 0.26 -0.24 -0.04 3.65 3.74 3da3A1 MET 158 H 0.03 0.13 -0.59 -0.55 8.47 7.49 3da3A1 MET 158 HA -0.23 0.03 0.28 -0.75 4.52 3.84 3da3A1 MET 158 HB2 0.16 -0.02 -0.03 -0.04 2.15 2.22 3da3A1 MET 158 HB3 0.04 0.06 -0.08 -0.04 2.03 2.01 3da3A1 MET 158 HG2 0.12 0.04 -0.02 -0.04 2.63 2.73 3da3A1 MET 158 HG3 0.00 0.03 -0.00 -0.04 2.56 2.56 3da3A1 MET 158 HE3 -0.35 -0.01 -0.18 -0.04 2.10 1.53 3da3A1 LYS 159 H -0.09 0.64 -0.28 -0.55 8.42 8.14 3da3A1 LYS 159 HA -0.05 0.18 0.72 -0.75 4.32 4.41 3da3A1 LYS 159 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 3da3A1 LYS 159 HB3 0.02 -0.00 0.16 -0.04 1.79 1.92 3da3A1 LYS 159 HG2 -0.00 0.02 -0.11 -0.04 1.46 1.34 3da3A1 LYS 159 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 3da3A1 LYS 159 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 3da3A1 LYS 159 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 3da3A1 LYS 159 HE2 0.06 -0.03 0.02 -0.04 2.99 3.01 3da3A1 LYS 159 HE3 0.04 -0.03 0.03 -0.04 2.99 2.98 3da3A1 ILE 160 H -0.23 0.40 -0.28 -0.55 8.25 7.59 3da3A1 ILE 160 HA -0.19 0.25 0.68 -0.75 4.18 4.17 3da3A1 ILE 160 HB -0.45 -0.14 0.17 -0.04 1.89 1.44 3da3A1 ILE 160 HG12 -0.82 0.09 -0.27 -0.04 1.49 0.45 3da3A1 ILE 160 HG13 -0.39 -0.04 -0.18 -0.04 1.21 0.56 3da3A1 ILE 160 HG23 -0.57 0.01 -0.07 -0.04 0.93 0.26 3da3A1 ILE 160 HD13 -0.82 -0.01 -0.18 -0.04 0.88 -0.16 3da3A1 ASN 161 H -0.29 0.08 0.12 -0.55 8.53 7.90 3da3A1 ASN 161 HA -0.14 0.23 0.74 -0.75 4.76 4.83 3da3A1 ASN 161 HB2 -0.09 0.10 0.06 -0.04 2.88 2.90 3da3A1 ASN 161 HB3 -0.14 -0.03 0.02 -0.04 2.79 2.61 3da3A1 ASN 161 HD21 -0.08 0.03 0.05 -0.04 7.03 6.98 3da3A1 ASN 161 HD22 -0.08 0.03 0.08 -0.04 7.74 7.72 3da3A1 GLN 162 H -0.33 0.01 0.06 -0.55 8.47 7.67 3da3A1 GLN 162 HA -0.30 0.20 0.47 -0.75 4.36 3.98 3da3A1 GLN 162 HB2 -0.49 0.09 -0.15 -0.04 2.15 1.56 3da3A1 GLN 162 HB3 -0.44 0.04 -0.06 -0.04 2.02 1.53 3da3A1 GLN 162 HG2 -0.44 0.08 -0.12 -0.04 2.40 1.88 3da3A1 GLN 162 HG3 -0.45 -0.22 0.04 -0.04 2.39 1.72 3da3A1 GLN 162 HE21 -1.22 0.02 -0.16 -0.04 6.97 5.57 3da3A1 GLN 162 HE22 -0.70 -0.03 -0.11 -0.04 7.69 6.81 3da3A1 ILE 163 H -0.26 0.07 -0.46 -0.55 8.25 7.05 3da3A1 ILE 163 HA -0.28 0.07 0.40 -0.75 4.18 3.61 3da3A1 ILE 163 HB -0.18 0.22 -0.02 -0.04 1.89 1.87 3da3A1 ILE 163 HG12 -0.11 -0.09 -0.08 -0.04 1.49 1.16 3da3A1 ILE 163 HG13 -0.12 -0.03 0.09 -0.04 1.21 1.11 3da3A1 ILE 163 HG23 -0.14 -0.02 -0.30 -0.04 0.93 0.44 3da3A1 ILE 163 HD13 -0.07 0.05 0.01 -0.04 0.88 0.83 3da3A1 LYS 164 H -0.19 0.29 -0.68 -0.55 8.42 7.28 3da3A1 LYS 164 HA -0.13 0.06 0.59 -0.75 4.32 4.09 3da3A1 LYS 164 HB2 -0.16 0.10 0.13 -0.04 1.87 1.90 3da3A1 LYS 164 HB3 -0.12 -0.02 0.14 -0.04 1.79 1.75 3da3A1 LYS 164 HG2 -0.13 0.12 0.04 -0.04 1.46 1.45 3da3A1 LYS 164 HG3 -0.10 0.00 0.05 -0.04 1.46 1.37 3da3A1 LYS 164 HD2 -0.11 -0.04 -0.29 -0.04 1.69 1.21 3da3A1 LYS 164 HD3 -0.10 0.04 -0.10 -0.04 1.68 1.48 3da3A1 LYS 164 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3da3A1 LYS 164 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.84 3da3A1 ASP 165 H -0.23 0.31 -1.14 -0.55 8.40 6.79 3da3A1 ASP 165 HA -0.25 0.13 0.66 -0.75 4.63 4.41 3da3A1 ASP 165 HB2 -0.24 -0.07 0.05 -0.04 2.71 2.40 3da3A1 ASP 165 HB3 -0.34 0.11 -0.04 -0.04 2.70 2.39 3da3A1 ILE 166 H -0.14 0.41 0.10 -0.55 8.25 8.07 3da3A1 ILE 166 HA -0.06 0.10 0.59 -0.75 4.18 4.06 3da3A1 ILE 166 HB -0.05 0.01 0.12 -0.04 1.89 1.93 3da3A1 ILE 166 HG12 -0.09 0.23 0.16 -0.04 1.49 1.74 3da3A1 ILE 166 HG13 -0.08 -0.06 -0.15 -0.04 1.21 0.88 3da3A1 ILE 166 HG23 -0.06 0.04 0.10 -0.04 0.93 0.96 3da3A1 ILE 166 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.74 3da3A1 ILE 167 H -0.11 0.06 -0.69 -0.55 8.25 6.96 3da3A1 ILE 167 HA -0.05 0.13 0.48 -0.75 4.18 3.98 3da3A1 ILE 167 HB -0.09 0.02 -0.01 -0.04 1.89 1.76 3da3A1 ILE 167 HG12 -0.04 -0.00 0.07 -0.04 1.49 1.48 3da3A1 ILE 167 HG13 -0.04 0.02 0.10 -0.04 1.21 1.24 3da3A1 ILE 167 HG23 -0.14 -0.07 -0.11 -0.04 0.93 0.57 3da3A1 ILE 167 HD13 -0.05 0.00 0.02 -0.04 0.88 0.81 3da3A1 LYS 168 H -0.05 0.23 -0.76 -0.55 8.42 7.28 3da3A1 LYS 168 HA -0.01 0.03 0.24 -0.75 4.32 3.83 3da3A1 LYS 168 HB2 -0.00 -0.01 -0.08 -0.04 1.87 1.73 3da3A1 LYS 168 HB3 -0.00 0.12 -0.26 -0.04 1.79 1.61 3da3A1 LYS 168 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 3da3A1 LYS 168 HG3 0.02 -0.00 0.13 -0.04 1.46 1.57 3da3A1 LYS 168 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 3da3A1 LYS 168 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3da3A1 LYS 168 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3da3A1 LYS 168 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 3da3A1 SER 169 H -0.05 -0.05 -0.68 -0.55 8.46 7.13 3da3A1 SER 169 HA 0.04 0.05 0.13 -0.75 4.49 3.96 3da3A1 SER 169 HB2 0.12 0.00 0.04 -0.04 3.95 4.08 3da3A1 SER 169 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 3da3A1 GLY 170 H 0.06 -0.11 -0.37 -0.55 8.43 7.46 3da3A1 GLY 170 HA2 0.27 -0.01 0.13 -0.51 4.01 3.89 3da3A1 GLY 170 HA3 0.14 -0.12 0.08 -0.51 4.01 3.61 3da3A1 VAL 171 H 0.06 -0.08 0.02 -0.55 8.24 7.69 3da3A1 VAL 171 HA 0.13 0.20 0.12 -0.75 4.13 3.82 3da3A1 VAL 172 H -0.28 0.10 0.13 -0.55 8.24 7.65 3da3A1 VAL 172 HA 0.01 0.09 0.43 -0.75 4.13 3.90 3da3A1 VAL 172 HB -0.07 -0.17 0.25 -0.04 2.12 2.09 3da3A1 VAL 172 HG13 -0.04 0.03 0.06 -0.04 0.97 0.97 3da3A1 VAL 172 HG23 -0.26 0.02 0.15 -0.04 0.95 0.82 3da3A1 GLY 173 H 0.10 -0.12 0.27 -0.55 8.43 8.14 3da3A1 GLY 173 HA2 0.03 0.06 0.33 -0.51 4.01 3.91 3da3A1 GLY 173 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 3da3A1 THR 174 H -0.22 0.17 -0.05 -0.55 8.28 7.63 3da3A1 THR 174 HA -0.02 0.07 0.32 -0.75 4.39 4.00 3da3A1 THR 174 HB -0.15 0.01 0.07 -0.04 4.32 4.21 3da3A1 THR 174 HG23 -0.02 0.00 0.00 -0.04 1.22 1.16 3da3A1 PHE 175 H 0.11 0.13 0.03 -0.55 8.34 8.05 3da3A1 PHE 175 HA 0.01 0.15 0.37 -0.75 4.62 4.40 3da3A1 PHE 175 HB2 0.01 0.05 0.14 -0.04 3.15 3.31 3da3A1 PHE 175 HB3 -0.01 0.02 0.01 -0.04 3.06 3.03 3da3A1 PHE 175 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.23 3da3A1 PHE 175 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 3da3A1 PHE 175 HZ -0.01 0.06 -0.06 -0.04 7.32 7.27 3da3A1 PRO 176 HA 0.10 0.14 0.70 -0.51 4.44 4.87 3da3A1 PRO 176 HB2 0.06 0.04 -0.00 -0.04 2.28 2.34 3da3A1 PRO 176 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 3da3A1 PRO 176 HG2 0.08 0.05 0.11 -0.04 2.03 2.22 3da3A1 PRO 176 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 3da3A1 PRO 176 HD2 0.19 0.13 0.17 -0.04 3.68 4.13 3da3A1 PRO 176 HD3 0.05 0.10 0.05 -0.04 3.65 3.80 3da3A1 VAL 177 H 0.13 0.74 0.44 -0.55 8.24 9.00 3da3A1 VAL 177 HA 0.01 0.14 0.84 -0.75 4.13 4.36 3da3A1 VAL 177 HB 0.28 -0.00 -0.09 -0.04 2.12 2.27 3da3A1 VAL 177 HG13 -0.19 -0.00 -0.25 -0.04 0.97 0.48 3da3A1 VAL 177 HG23 -0.07 0.03 -0.23 -0.04 0.95 0.63 3da3A1 SER 178 H 0.01 0.23 0.03 -0.55 8.46 8.18 3da3A1 SER 178 HA 0.06 0.32 0.72 -0.75 4.49 4.83 3da3A1 SER 178 HB2 0.05 0.00 -0.08 -0.04 3.95 3.88 3da3A1 SER 178 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 3da3A1 THR 179 H 0.05 0.55 0.25 -0.55 8.28 8.57 3da3A1 THR 179 HA -0.02 0.14 0.86 -0.75 4.39 4.61 3da3A1 THR 179 HB -0.04 0.03 -0.30 -0.04 4.32 3.96 3da3A1 THR 179 HG23 -0.06 -0.04 -0.17 -0.04 1.22 0.91 3da3A1 LYS 180 H -0.08 0.16 0.21 -0.55 8.42 8.15 3da3A1 LYS 180 HA -0.08 0.32 1.11 -0.75 4.32 4.91 3da3A1 LYS 180 HB2 -0.60 0.02 0.07 -0.04 1.87 1.32 3da3A1 LYS 180 HB3 -0.71 -0.01 0.09 -0.04 1.79 1.12 3da3A1 LYS 180 HG2 -0.25 -0.02 0.10 -0.04 1.46 1.25 3da3A1 LYS 180 HG3 -0.17 -0.01 0.04 -0.04 1.46 1.28 3da3A1 LYS 180 HD2 -0.51 -0.00 -0.06 -0.04 1.69 1.08 3da3A1 LYS 180 HD3 -0.51 0.01 -0.01 -0.04 1.68 1.13 3da3A1 LYS 180 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.89 3da3A1 LYS 180 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 3da3A1 PHE 181 H -0.18 0.69 0.34 -0.55 8.34 8.63 3da3A1 PHE 181 HA -0.04 0.11 0.55 -0.75 4.62 4.48 3da3A1 PHE 181 HB2 -0.02 0.11 0.06 -0.04 3.15 3.26 3da3A1 PHE 181 HB3 -0.05 0.02 -0.21 -0.04 3.06 2.77 3da3A1 PHE 181 HD2 0.01 0.14 -0.35 -0.04 7.28 7.03 3da3A1 PHE 181 HE2 -0.02 -0.00 -0.28 -0.04 7.38 7.03 3da3A1 PHE 181 HZ -0.08 -0.01 -0.22 -0.04 7.32 6.97 3da3A1 THR 182 H 0.12 0.19 0.17 -0.55 8.28 8.21 3da3A1 THR 182 HA -0.02 0.21 0.98 -0.75 4.39 4.80 3da3A1 THR 182 HB 0.06 0.00 0.12 -0.04 4.32 4.46 3da3A1 THR 182 HG23 0.02 0.00 -0.14 -0.04 1.22 1.07 3da3A1 HIS 183 H 0.03 0.85 0.37 -0.55 8.41 9.11 3da3A1 HIS 183 HA 0.13 0.13 0.86 -0.75 4.63 5.00 3da3A1 HIS 183 HB2 0.01 0.01 -0.23 -0.04 3.26 3.01 3da3A1 HIS 183 HB3 -0.07 0.01 0.03 -0.04 3.20 3.13 3da3A1 HIS 183 HD2 0.08 -0.01 -0.20 -0.04 6.97 6.80 3da3A1 HIS 183 HE1 0.06 0.21 -0.00 -0.04 7.75 7.98 3da3A1 ALA 184 H -0.19 0.23 0.08 -0.55 8.40 7.98 3da3A1 ALA 184 HA -0.13 0.19 0.79 -0.75 4.34 4.43 3da3A1 ALA 184 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3da3A1 THR 185 H -0.18 0.64 0.20 -0.55 8.28 8.39 3da3A1 THR 185 HA -0.28 0.08 0.36 -0.75 4.39 3.80 3da3A1 THR 185 HB -0.24 -0.05 0.00 -0.04 4.32 4.00 3da3A1 THR 185 HG23 0.03 0.04 -0.06 -0.04 1.22 1.20 3da3A1 GLY 186 H -0.16 0.19 -0.19 -0.55 8.43 7.73 3da3A1 GLY 186 HA2 -0.14 0.08 0.27 -0.51 4.01 3.70 3da3A1 GLY 186 HA3 -0.10 0.05 0.14 -0.51 4.01 3.59 3da3A1 ASP 187 H -0.07 0.29 -0.48 -0.55 8.40 7.58 3da3A1 ASP 187 HA 0.01 0.05 0.40 -0.75 4.63 4.33 3da3A1 ASP 187 HB2 0.11 0.25 0.11 -0.04 2.71 3.14 3da3A1 ASP 187 HB3 0.10 0.01 -0.01 -0.04 2.70 2.76 3da3A1 TYR 188 H -0.24 0.15 -0.26 -0.55 8.29 7.39 3da3A1 TYR 188 HA 0.01 0.17 0.84 -0.75 4.56 4.82 3da3A1 TYR 188 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 3da3A1 TYR 188 HB3 0.02 0.02 -0.19 -0.04 2.98 2.78 3da3A1 TYR 188 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 3da3A1 TYR 188 HE2 -0.04 0.09 -0.01 -0.04 6.85 6.84 3da3A1 ASN 189 H -0.66 0.64 0.24 -0.55 8.53 8.20 3da3A1 ASN 189 HA -0.13 0.17 1.10 -0.75 4.76 5.14 3da3A1 ASN 189 HB2 -0.56 0.14 0.03 -0.04 2.88 2.45 3da3A1 ASN 189 HB3 -0.52 -0.01 0.21 -0.04 2.79 2.43 3da3A1 ASN 189 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 3da3A1 ASN 189 HD22 0.04 0.28 0.09 -0.04 7.74 8.11 3da3A1 VAL 190 H -0.05 0.27 0.12 -0.55 8.24 8.03 3da3A1 VAL 190 HA -0.06 0.09 0.31 -0.75 4.13 3.72 3da3A1 VAL 190 HB -0.02 0.10 0.07 -0.04 2.12 2.24 3da3A1 VAL 190 HG13 0.00 0.03 0.03 -0.04 0.97 0.98 3da3A1 VAL 190 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.96 3da3A1 ILE 191 H -0.00 0.09 -0.12 -0.55 8.25 7.67 3da3A1 ILE 191 HA 0.07 0.12 0.63 -0.75 4.18 4.25 3da3A1 ILE 191 HB 0.07 0.01 0.07 -0.04 1.89 2.00 3da3A1 ILE 191 HG12 0.03 -0.10 0.08 -0.04 1.49 1.46 3da3A1 ILE 191 HG13 0.04 0.05 -0.00 -0.04 1.21 1.26 3da3A1 ILE 191 HG23 0.15 0.03 -0.25 -0.04 0.93 0.83 3da3A1 ILE 191 HD13 0.03 0.02 0.09 -0.04 0.88 0.97 3da3A1 THR 192 H -0.00 0.12 -0.10 -0.55 8.28 7.75 3da3A1 THR 192 HA -0.09 0.08 0.31 -0.75 4.39 3.94 3da3A1 THR 192 HB -0.13 -0.00 0.07 -0.04 4.32 4.22 3da3A1 THR 192 HG23 -0.17 -0.01 -0.06 -0.04 1.22 0.94 3da3A1 GLY 193 H -0.13 0.66 -0.21 -0.55 8.43 8.20 3da3A1 GLY 193 HA2 -0.16 -0.06 0.35 -0.51 4.01 3.64 3da3A1 GLY 193 HA3 -0.12 0.06 0.17 -0.51 4.01 3.61 3da3A1 ALA 194 H 0.01 0.30 -0.52 -0.55 8.40 7.65 3da3A1 ALA 194 HA -0.00 0.08 0.38 -0.75 4.34 4.04 3da3A1 ALA 194 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 3da3A1 TYR 195 H 0.01 0.14 -0.17 -0.55 8.29 7.72 3da3A1 TYR 195 HA 0.32 0.24 0.93 -0.75 4.56 5.29 3da3A1 TYR 195 HB2 0.39 0.03 -0.02 -0.04 3.06 3.42 3da3A1 TYR 195 HB3 0.23 -0.05 -0.14 -0.04 2.98 2.99 3da3A1 TYR 195 HD2 0.11 0.06 -0.12 -0.04 7.15 7.16 3da3A1 TYR 195 HE2 0.07 -0.02 -0.26 -0.04 6.85 6.59 3da3A1 LEU 196 H -0.62 0.31 0.10 -0.55 8.37 7.61 3da3A1 LEU 196 HA -0.16 0.19 0.78 -0.75 4.35 4.41 3da3A1 LEU 196 HB2 -0.51 0.06 0.06 -0.04 1.64 1.20 3da3A1 LEU 196 HB3 -0.35 -0.03 -0.17 -0.04 1.64 1.06 3da3A1 LEU 196 HG -0.59 -0.06 -0.18 -0.04 1.64 0.77 3da3A1 LEU 196 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 3da3A1 LEU 196 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.71 3da3A1 GLY 197 H -0.21 0.10 0.09 -0.55 8.43 7.87 3da3A1 GLY 197 HA2 -0.12 -0.15 0.47 -0.51 4.01 3.70 3da3A1 GLY 197 HA3 -0.10 0.32 0.40 -0.51 4.01 4.11 3da3A1 ASN 198 H -0.10 0.25 0.25 -0.55 8.53 8.39 3da3A1 ASN 198 HA -0.10 0.05 0.93 -0.75 4.76 4.89 3da3A1 ASN 198 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 3da3A1 ASN 198 HB3 -0.03 -0.02 -0.03 -0.04 2.79 2.68 3da3A1 ASN 198 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.93 3da3A1 ASN 198 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 3da3A1 ILE 199 H -0.09 0.55 0.37 -0.55 8.25 8.53 3da3A1 ILE 199 HA -0.32 0.24 0.88 -0.75 4.18 4.22 3da3A1 ILE 199 HB -0.30 -0.00 0.03 -0.04 1.89 1.58 3da3A1 ILE 199 HG12 -0.04 0.07 0.03 -0.04 1.49 1.51 3da3A1 ILE 199 HG13 -0.03 -0.10 -0.15 -0.04 1.21 0.89 3da3A1 ILE 199 HG23 -0.90 0.03 -0.25 -0.04 0.93 -0.23 3da3A1 ILE 199 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.68 3da3A1 THR 200 H 0.39 0.20 0.20 -0.55 8.28 8.52 3da3A1 THR 200 HA -0.02 0.25 1.10 -0.75 4.39 4.96 3da3A1 THR 200 HB 0.25 -0.15 0.18 -0.04 4.32 4.56 3da3A1 THR 200 HG23 0.13 0.02 -0.10 -0.04 1.22 1.23 3da3A1 LEU 201 H -0.42 0.83 0.39 -0.55 8.37 8.62 3da3A1 LEU 201 HA -0.04 0.09 1.13 -0.75 4.35 4.76 3da3A1 LEU 201 HB2 -1.36 -0.02 -0.03 -0.04 1.64 0.19 3da3A1 LEU 201 HB3 -0.25 0.08 0.00 -0.04 1.64 1.43 3da3A1 LEU 201 HG -0.23 -0.05 -0.34 -0.04 1.64 0.99 3da3A1 LEU 201 HD13 -0.21 -0.01 -0.18 -0.04 0.93 0.49 3da3A1 LEU 201 HD23 -0.02 0.02 -0.23 -0.04 0.89 0.63 3da3A1 LYS 202 H 0.04 0.79 0.34 -0.55 8.42 9.03 3da3A1 LYS 202 HA 0.07 0.23 1.03 -0.75 4.32 4.89 3da3A1 LYS 202 HB2 0.20 -0.03 -0.06 -0.04 1.87 1.95 3da3A1 LYS 202 HB3 0.13 0.04 -0.00 -0.04 1.79 1.92 3da3A1 LYS 202 HG2 0.13 0.01 -0.10 -0.04 1.46 1.46 3da3A1 LYS 202 HG3 0.10 -0.03 -0.27 -0.04 1.46 1.22 3da3A1 LYS 202 HD2 0.01 0.15 -0.19 -0.04 1.69 1.62 3da3A1 LYS 202 HD3 0.04 -0.02 -0.13 -0.04 1.68 1.54 3da3A1 LYS 202 HE2 0.07 0.00 -0.24 -0.04 2.99 2.78 3da3A1 LYS 202 HE3 0.03 -0.08 -0.30 -0.04 2.99 2.60 3da3A1 THR 203 H 0.18 0.61 0.27 -0.55 8.28 8.79 3da3A1 THR 203 HA 0.17 0.39 1.04 -0.75 4.39 5.24 3da3A1 THR 203 HB 0.34 -0.03 -0.16 -0.04 4.32 4.43 3da3A1 THR 203 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.12 3da3A1 GLU 204 H 0.12 0.34 0.27 -0.55 8.60 8.80 3da3A1 GLU 204 HA 0.12 0.41 1.00 -0.75 4.29 5.07 3da3A1 GLU 204 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 3da3A1 GLU 204 HB3 0.07 0.03 0.16 -0.04 1.99 2.22 3da3A1 GLU 204 HG2 0.06 0.01 0.01 -0.04 2.34 2.39 3da3A1 GLU 204 HG3 0.07 0.02 -0.02 -0.04 2.34 2.37 3da3A1 GLY 205 H 0.15 0.59 0.40 -0.55 8.43 9.03 3da3A1 GLY 205 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 3da3A1 GLY 205 HA3 -0.11 0.05 0.60 -0.51 4.01 4.04 3da3A1 THR 206 H -0.08 0.70 0.38 -0.55 8.28 8.73 3da3A1 THR 206 HA 0.14 0.23 1.04 -0.75 4.39 5.05 3da3A1 THR 206 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 3da3A1 THR 206 HG23 0.06 0.02 -0.09 -0.04 1.22 1.17 3da3A1 LEU 207 H 0.22 0.74 0.29 -0.55 8.37 9.06 3da3A1 LEU 207 HA 0.31 0.19 1.03 -0.75 4.35 5.12 3da3A1 LEU 207 HB2 0.09 -0.04 -0.05 -0.04 1.64 1.60 3da3A1 LEU 207 HB3 0.17 0.06 0.11 -0.04 1.64 1.94 3da3A1 LEU 207 HG 0.10 -0.03 -0.36 -0.04 1.64 1.31 3da3A1 LEU 207 HD13 -0.10 0.00 -0.26 -0.04 0.93 0.54 3da3A1 LEU 207 HD23 -0.25 -0.00 -0.11 -0.04 0.89 0.49 3da3A1 THR 208 H 0.23 1.16 0.32 -0.55 8.28 9.44 3da3A1 THR 208 HA 0.14 -0.33 0.91 -0.75 4.39 4.36 3da3A1 THR 208 HB 0.14 -0.07 0.27 -0.04 4.32 4.62 3da3A1 THR 208 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 3da3A1 ILE 209 H 0.23 0.47 0.02 -0.55 8.25 8.42 3da3A1 ILE 209 HA 0.29 0.19 0.92 -0.75 4.18 4.82 3da3A1 ILE 209 HB 0.23 0.07 -0.04 -0.04 1.89 2.12 3da3A1 ILE 209 HG12 0.11 0.00 -0.19 -0.04 1.49 1.37 3da3A1 ILE 209 HG13 0.18 -0.11 -0.29 -0.04 1.21 0.94 3da3A1 ILE 209 HG23 0.17 0.06 -0.19 -0.04 0.93 0.93 3da3A1 ILE 209 HD13 -0.07 0.03 -0.08 -0.04 0.88 0.71 3da3A1 SER 210 H 0.14 0.90 0.17 -0.55 8.46 9.13 3da3A1 SER 210 HA 0.07 0.14 0.81 -0.75 4.49 4.76 3da3A1 SER 210 HB2 0.04 -0.09 0.12 -0.04 3.95 3.98 3da3A1 SER 210 HB3 0.05 0.05 -0.05 -0.04 3.93 3.94 3da3A1 ALA 211 H 0.04 0.15 0.13 -0.55 8.40 8.17 3da3A1 ALA 211 HA 0.05 0.24 0.31 -0.75 4.34 4.19 3da3A1 ALA 211 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 3da3A1 ASN 212 H 0.04 -0.03 -0.45 -0.55 8.53 7.54 3da3A1 ASN 212 HA 0.03 0.29 0.81 -0.75 4.76 5.14 3da3A1 ASN 212 HB2 0.01 0.05 0.17 -0.04 2.88 3.07 3da3A1 ASN 212 HB3 0.02 0.03 -0.01 -0.04 2.79 2.78 3da3A1 ASN 212 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 3da3A1 ASN 212 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 3da3A1 GLY 213 H 0.07 0.49 -0.34 -0.55 8.43 8.11 3da3A1 GLY 213 HA2 0.12 0.13 0.29 -0.51 4.01 4.03 3da3A1 GLY 213 HA3 0.08 0.06 0.40 -0.51 4.01 4.03 3da3A1 SER 214 H 0.04 0.07 -0.58 -0.55 8.46 7.44 3da3A1 SER 214 HA -0.13 0.21 0.83 -0.75 4.49 4.65 3da3A1 SER 214 HB2 -0.12 0.11 0.14 -0.04 3.95 4.04 3da3A1 SER 214 HB3 -0.03 0.01 0.07 -0.04 3.93 3.93 3da3A1 TRP 215 H -0.50 0.64 0.38 -0.55 7.97 7.94 3da3A1 TRP 215 HA 0.04 0.31 1.08 -0.75 4.62 5.29 3da3A1 TRP 215 HB2 0.04 -0.00 -0.20 -0.04 3.23 3.03 3da3A1 TRP 215 HB3 0.03 0.01 -0.21 -0.04 3.23 3.02 3da3A1 TRP 215 HD1 -0.00 0.26 -0.19 -0.04 7.22 7.24 3da3A1 TRP 215 HE1 -0.02 0.08 -0.36 -0.04 10.20 9.86 3da3A1 TRP 215 HE3 0.04 0.03 -0.55 -0.04 7.59 7.07 3da3A1 TRP 215 HZ2 -0.03 0.04 -0.15 -0.04 7.44 7.26 3da3A1 TRP 215 HZ3 0.02 0.05 -0.33 -0.04 7.13 6.84 3da3A1 TRP 215 HH2 -0.03 -0.07 -0.22 -0.04 7.19 6.83 3da3A1 THR 216 H 0.29 0.81 0.39 -0.55 8.28 9.22 3da3A1 THR 216 HA 0.24 0.24 0.82 -0.75 4.39 4.94 3da3A1 THR 216 HB 0.10 -0.04 0.07 -0.04 4.32 4.41 3da3A1 THR 216 HG23 0.05 -0.02 -0.28 -0.04 1.22 0.93 3da3A1 TYR 217 H 0.41 0.95 0.30 -0.55 8.29 9.41 3da3A1 TYR 217 HA 0.10 0.30 1.13 -0.75 4.56 5.34 3da3A1 TYR 217 HB2 0.05 -0.03 -0.02 -0.04 3.06 3.02 3da3A1 TYR 217 HB3 0.12 -0.04 0.14 -0.04 2.98 3.16 3da3A1 TYR 217 HD2 -0.00 0.02 -0.30 -0.04 7.15 6.82 3da3A1 TYR 217 HE2 -0.02 -0.01 -0.43 -0.04 6.85 6.36 3da3A1 ASN 218 H -0.14 0.57 0.21 -0.55 8.53 8.62 3da3A1 ASN 218 HA -0.26 0.23 1.07 -0.75 4.76 5.05 3da3A1 ASN 218 HB2 -0.03 -0.05 0.04 -0.04 2.88 2.81 3da3A1 ASN 218 HB3 -0.06 -0.06 0.23 -0.04 2.79 2.87 3da3A1 ASN 218 HD21 0.10 0.01 -0.01 -0.04 7.03 7.09 3da3A1 ASN 218 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 3da3A1 GLY 219 H -0.45 0.66 0.31 -0.55 8.43 8.40 3da3A1 GLY 219 HA2 -0.18 0.10 0.96 -0.51 4.01 4.38 3da3A1 GLY 219 HA3 -0.51 -0.00 0.25 -0.51 4.01 3.24 3da3A1 VAL 220 H 0.03 0.76 0.45 -0.55 8.24 8.94 3da3A1 VAL 220 HA 0.05 0.18 1.24 -0.75 4.13 4.85 3da3A1 VAL 220 HB 0.08 0.04 0.04 -0.04 2.12 2.24 3da3A1 VAL 220 HG13 0.11 -0.01 -0.04 -0.04 0.97 0.99 3da3A1 VAL 220 HG23 0.07 -0.03 0.13 -0.04 0.95 1.07 3da3A1 VAL 221 H 0.07 0.67 0.35 -0.55 8.24 8.78 3da3A1 VAL 221 HA 0.13 0.40 1.18 -0.75 4.13 5.09 3da3A1 VAL 221 HB 0.07 -0.08 -0.00 -0.04 2.12 2.07 3da3A1 VAL 221 HG13 0.10 0.01 -0.13 -0.04 0.97 0.90 3da3A1 VAL 221 HG23 0.14 -0.01 -0.27 -0.04 0.95 0.76 3da3A1 ARG 222 H 0.09 0.58 0.38 -0.55 8.46 8.95 3da3A1 ARG 222 HA 0.06 0.11 0.58 -0.75 4.34 4.34 3da3A1 ARG 222 HB2 0.06 0.17 0.25 -0.04 1.90 2.34 3da3A1 ARG 222 HB3 0.07 -0.06 -0.02 -0.04 1.80 1.74 3da3A1 ARG 222 HG2 0.08 -0.06 -0.06 -0.04 1.67 1.59 3da3A1 ARG 222 HG3 0.08 0.14 -0.39 -0.04 1.67 1.46 3da3A1 ARG 222 HD2 0.07 0.01 -0.05 -0.04 3.22 3.20 3da3A1 ARG 222 HD3 0.05 0.04 -0.00 -0.04 3.22 3.27 3da3A1 SER 223 H 0.07 0.28 0.19 -0.55 8.46 8.46 3da3A1 SER 223 HA 0.09 -0.01 0.65 -0.75 4.49 4.47 3da3A1 SER 223 HB2 0.14 -0.04 0.20 -0.04 3.95 4.20 3da3A1 SER 223 HB3 0.08 0.08 0.22 -0.04 3.93 4.28 3da3A1 TYR 224 H 0.17 0.61 0.45 -0.55 8.29 8.97 3da3A1 TYR 224 HA 0.00 0.11 0.64 -0.75 4.56 4.56 3da3A1 TYR 224 HB2 -0.02 -0.04 -0.42 -0.04 3.06 2.54 3da3A1 TYR 224 HB3 -0.01 -0.04 -0.25 -0.04 2.98 2.63 3da3A1 TYR 224 HD2 0.00 -0.01 -0.08 -0.04 7.15 7.02 3da3A1 TYR 224 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 3da3A1 ASP 225 H 0.06 0.14 0.14 -0.55 8.40 8.19 3da3A1 ASP 225 HA -0.32 0.11 0.72 -0.75 4.63 4.38 3da3A1 ASP 225 HB2 -0.37 -0.00 0.15 -0.04 2.71 2.44 3da3A1 ASP 225 HB3 -0.36 0.03 0.12 -0.04 2.70 2.46 3da3A1 ASP 226 H -0.21 0.10 0.17 -0.55 8.40 7.91 3da3A1 ASP 226 HA -0.10 0.11 0.34 -0.75 4.63 4.23 3da3A1 ASP 226 HB2 -0.12 -0.02 0.12 -0.04 2.71 2.65 3da3A1 ASP 226 HB3 -0.07 0.01 0.05 -0.04 2.70 2.64 3da3A1 LYS 227 H -0.32 0.10 -0.04 -0.55 8.42 7.61 3da3A1 LYS 227 HA -0.11 0.29 0.88 -0.75 4.32 4.63 3da3A1 LYS 227 HB2 -0.10 -0.07 -0.09 -0.04 1.87 1.57 3da3A1 LYS 227 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 3da3A1 LYS 227 HG2 0.00 0.07 -0.21 -0.04 1.46 1.28 3da3A1 LYS 227 HG3 -0.05 -0.07 -0.57 -0.04 1.46 0.73 3da3A1 LYS 227 HD2 -0.01 -0.01 -0.12 -0.04 1.69 1.51 3da3A1 LYS 227 HD3 0.01 0.04 -0.11 -0.04 1.68 1.58 3da3A1 LYS 227 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.83 3da3A1 LYS 227 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78 3da3A1 TYR 228 H 0.08 0.50 0.32 -0.55 8.29 8.64 3da3A1 TYR 228 HA 0.00 0.09 0.85 -0.75 4.56 4.75 3da3A1 TYR 228 HB2 0.03 0.00 0.06 -0.04 3.06 3.12 3da3A1 TYR 228 HB3 0.00 0.14 0.07 -0.04 2.98 3.15 3da3A1 TYR 228 HD2 0.01 0.05 0.01 -0.04 7.15 7.17 3da3A1 TYR 228 HE2 0.01 -0.04 0.05 -0.04 6.85 6.82 3da3A1 ASP 229 H 0.10 0.14 0.15 -0.55 8.40 8.25 3da3A1 ASP 229 HA 0.03 0.21 0.72 -0.75 4.63 4.84 3da3A1 ASP 229 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.72 3da3A1 ASP 229 HB3 -0.02 0.04 -0.10 -0.04 2.70 2.58 3da3A1 PHE 230 H -0.08 0.70 0.34 -0.55 8.34 8.75 3da3A1 PHE 230 HA -0.10 0.22 0.96 -0.75 4.62 4.94 3da3A1 PHE 230 HB2 -0.39 0.02 0.05 -0.04 3.15 2.78 3da3A1 PHE 230 HB3 -1.10 -0.06 0.21 -0.04 3.06 2.06 3da3A1 PHE 230 HD2 0.12 0.04 -0.04 -0.04 7.28 7.36 3da3A1 PHE 230 HE2 0.07 -0.04 -0.10 -0.04 7.38 7.26 3da3A1 PHE 230 HZ -0.05 -0.06 -0.18 -0.04 7.32 6.99 3da3A1 ASN 231 H -0.50 0.40 0.11 -0.55 8.53 7.99 3da3A1 ASN 231 HA -0.31 0.18 0.38 -0.75 4.76 4.26 3da3A1 ASN 231 HB2 -0.14 -0.05 0.15 -0.04 2.88 2.79 3da3A1 ASN 231 HB3 -0.08 0.15 -0.03 -0.04 2.79 2.78 3da3A1 ASN 231 HD21 -0.08 0.02 -0.12 -0.04 7.03 6.82 3da3A1 ASN 231 HD22 -0.06 0.05 -0.22 -0.04 7.74 7.48 3da3A1 ALA 232 H -0.32 0.23 0.11 -0.55 8.40 7.87 3da3A1 ALA 232 HA -0.80 0.11 0.32 -0.75 4.34 3.22 3da3A1 ALA 232 HB3 -0.16 0.04 0.07 -0.04 1.41 1.32 3da3A1 SER 233 H -0.26 0.04 -0.26 -0.55 8.46 7.44 3da3A1 SER 233 HA -0.13 0.13 0.41 -0.75 4.49 4.14 3da3A1 SER 233 HB2 -0.08 0.03 0.07 -0.04 3.95 3.92 3da3A1 SER 233 HB3 -0.10 -0.02 0.04 -0.04 3.93 3.81 3da3A1 THR 234 H -0.37 0.21 -0.40 -0.55 8.28 7.16 3da3A1 THR 234 HA -0.12 0.13 0.78 -0.75 4.39 4.42 3da3A1 THR 234 HB -0.10 0.05 0.07 -0.04 4.32 4.30 3da3A1 THR 234 HG23 -0.08 -0.05 -0.04 -0.04 1.22 1.01 3da3A1 HIS 235 H -0.42 0.10 -0.18 -0.55 8.41 7.37 3da3A1 HIS 235 HA -0.13 0.18 0.40 -0.75 4.63 4.33 3da3A1 HIS 235 HB2 -0.14 0.03 0.01 -0.04 3.26 3.11 3da3A1 HIS 235 HB3 -0.11 -0.18 0.07 -0.04 3.20 2.93 3da3A1 HIS 235 HD2 -0.40 0.09 0.07 -0.04 6.97 6.69 3da3A1 HIS 235 HE1 -0.46 -0.01 -0.33 -0.04 7.75 6.92 3da3A1 ARG 236 H 0.01 0.39 0.18 -0.55 8.46 8.48 3da3A1 ARG 236 HA -0.03 0.18 0.75 -0.75 4.34 4.49 3da3A1 ARG 236 HB2 -0.07 0.03 0.11 -0.04 1.90 1.94 3da3A1 ARG 236 HB3 -0.06 -0.13 0.01 -0.04 1.80 1.57 3da3A1 ARG 236 HG2 -0.06 0.29 -0.45 -0.04 1.67 1.41 3da3A1 ARG 236 HG3 -0.07 -0.20 -0.07 -0.04 1.67 1.29 3da3A1 ARG 236 HD2 -0.04 -0.12 -0.02 -0.04 3.22 2.99 3da3A1 ARG 236 HD3 -0.04 0.14 0.04 -0.04 3.22 3.32 3da3A1 GLY 237 H -0.03 0.17 0.04 -0.55 8.43 8.07 3da3A1 GLY 237 HA2 -0.03 0.11 0.33 -0.51 4.01 3.91 3da3A1 GLY 237 HA3 -0.04 0.09 0.41 -0.51 4.01 3.96 3da3A1 ILE 238 H -0.02 0.18 0.15 -0.55 8.25 8.02 3da3A1 ILE 238 HA -0.02 0.11 0.27 -0.75 4.18 3.79 3da3A1 ILE 238 HB -0.01 -0.04 0.14 -0.04 1.89 1.94 3da3A1 ILE 238 HG12 -0.01 -0.05 0.08 -0.04 1.49 1.47 3da3A1 ILE 238 HG13 -0.00 0.05 0.04 -0.04 1.21 1.26 3da3A1 ILE 238 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 3da3A1 ILE 238 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.85 3da3A1 ILE 239 H -0.02 0.10 -0.06 -0.55 8.25 7.72 3da3A1 ILE 239 HA -0.03 0.08 0.52 -0.75 4.18 3.99 3da3A1 ILE 239 HB -0.01 0.15 0.14 -0.04 1.89 2.12 3da3A1 ILE 239 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 3da3A1 ILE 239 HG13 -0.01 -0.09 0.00 -0.04 1.21 1.07 3da3A1 ILE 239 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.77 3da3A1 ILE 239 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 3da3A1 GLY 240 H -0.04 0.18 -0.30 -0.55 8.43 7.73 3da3A1 GLY 240 HA2 -0.19 0.10 0.40 -0.51 4.01 3.81 3da3A1 GLY 240 HA3 -0.04 0.13 0.10 -0.51 4.01 3.70 3da3A1 GLU 241 H -0.03 0.45 -0.31 -0.55 8.60 8.16 3da3A1 GLU 241 HA -0.02 0.05 0.44 -0.75 4.29 4.00 3da3A1 GLU 241 HB2 -0.03 0.19 0.06 -0.04 2.09 2.26 3da3A1 GLU 241 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 3da3A1 GLU 241 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.22 3da3A1 GLU 241 HG3 -0.02 0.17 -0.17 -0.04 2.34 2.27 3da3A1 SER 242 H -0.05 0.32 -0.31 -0.55 8.46 7.88 3da3A1 SER 242 HA -0.04 0.04 0.54 -0.75 4.49 4.28 3da3A1 SER 242 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.93 3da3A1 SER 242 HB3 -0.05 0.17 0.20 -0.04 3.93 4.21 3da3A1 LEU 243 H -0.12 0.52 -0.04 -0.55 8.37 8.18 3da3A1 LEU 243 HA -0.10 -0.00 0.45 -0.75 4.35 3.95 3da3A1 LEU 243 HB2 -0.41 0.14 0.21 -0.04 1.64 1.55 3da3A1 LEU 243 HB3 -0.64 0.02 -0.08 -0.04 1.64 0.90 3da3A1 LEU 243 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 3da3A1 LEU 243 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.71 3da3A1 LEU 243 HD23 -0.13 0.00 -0.13 -0.04 0.89 0.59 3da3A1 THR 244 H -0.06 0.54 -0.17 -0.55 8.28 8.04 3da3A1 THR 244 HA -0.00 0.00 0.44 -0.75 4.39 4.08 3da3A1 THR 244 HB -0.00 0.07 0.13 -0.04 4.32 4.48 3da3A1 THR 244 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 3da3A1 ARG 245 H -0.05 0.42 -0.15 -0.55 8.46 8.13 3da3A1 ARG 245 HA -0.07 0.04 0.45 -0.75 4.34 4.02 3da3A1 ARG 245 HB2 -0.05 0.07 0.18 -0.04 1.90 2.06 3da3A1 ARG 245 HB3 -0.06 -0.03 0.01 -0.04 1.80 1.68 3da3A1 ARG 245 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.59 3da3A1 ARG 245 HG3 -0.04 0.08 0.07 -0.04 1.67 1.74 3da3A1 ARG 245 HD2 -0.04 -0.02 0.00 -0.04 3.22 3.12 3da3A1 ARG 245 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3da3A1 LEU 246 H -0.06 0.53 -0.17 -0.55 8.37 8.12 3da3A1 LEU 246 HA -0.11 0.02 0.48 -0.75 4.35 3.99 3da3A1 LEU 246 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 3da3A1 LEU 246 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 3da3A1 LEU 246 HG -0.01 0.14 0.06 -0.04 1.64 1.79 3da3A1 LEU 246 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3da3A1 LEU 246 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 3da3A1 GLY 247 H -0.09 0.68 -0.03 -0.55 8.43 8.44 3da3A1 GLY 247 HA2 -0.04 0.04 0.29 -0.51 4.01 3.80 3da3A1 GLY 247 HA3 -0.30 0.01 0.27 -0.51 4.01 3.48 3da3A1 ALA 248 H -0.10 0.32 -0.46 -0.55 8.40 7.61 3da3A1 ALA 248 HA -0.02 0.05 0.61 -0.75 4.34 4.22 3da3A1 ALA 248 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 3da3A1 MET 249 H -0.25 0.37 -0.20 -0.55 8.47 7.84 3da3A1 MET 249 HA -0.26 -0.02 0.38 -0.75 4.52 3.87 3da3A1 MET 249 HB2 -0.45 0.18 0.24 -0.04 2.15 2.09 3da3A1 MET 249 HB3 -1.58 0.04 0.07 -0.04 2.03 0.52 3da3A1 MET 249 HG2 -0.54 -0.07 0.05 -0.04 2.63 2.03 3da3A1 MET 249 HG3 -0.27 -0.04 0.07 -0.04 2.56 2.28 3da3A1 MET 249 HE3 -0.06 -0.03 -0.00 -0.04 2.10 1.96 3da3A1 PHE 250 H -0.11 0.29 -0.15 -0.55 8.34 7.81 3da3A1 PHE 250 HA 0.04 0.14 0.99 -0.75 4.62 5.03 3da3A1 PHE 250 HB2 0.02 -0.02 -0.07 -0.04 3.15 3.04 3da3A1 PHE 250 HB3 0.01 0.01 0.06 -0.04 3.06 3.11 3da3A1 PHE 250 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 3da3A1 PHE 250 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 3da3A1 PHE 250 HZ 0.04 -0.06 -0.03 -0.04 7.32 7.23 3da3A1 SER 251 H 0.18 0.53 0.23 -0.55 8.46 8.85 3da3A1 SER 251 HA 0.08 0.09 0.45 -0.75 4.49 4.35 3da3A1 SER 251 HB2 0.01 -0.01 -0.06 -0.04 3.95 3.85 3da3A1 SER 251 HB3 0.04 0.02 -0.08 -0.04 3.93 3.87 3da3A1 GLY 252 H -0.14 0.24 0.23 -0.55 8.43 8.21 3da3A1 GLY 252 HA2 -0.39 0.24 0.48 -0.51 4.01 3.84 3da3A1 GLY 252 HA3 -1.35 -0.03 0.09 -0.51 4.01 2.21 3da3A1 LYS 253 H -0.50 0.59 0.26 -0.55 8.42 8.21 3da3A1 LYS 253 HA -0.10 0.11 1.00 -0.75 4.32 4.58 3da3A1 LYS 253 HB2 -0.07 0.00 -0.11 -0.04 1.87 1.65 3da3A1 LYS 253 HB3 0.01 -0.16 0.02 -0.04 1.79 1.62 3da3A1 LYS 253 HG2 0.04 0.11 -0.01 -0.04 1.46 1.56 3da3A1 LYS 253 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 3da3A1 LYS 253 HD2 0.02 -0.03 -0.41 -0.04 1.69 1.23 3da3A1 LYS 253 HD3 0.02 -0.00 -0.10 -0.04 1.68 1.56 3da3A1 LYS 253 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 3da3A1 LYS 253 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.83 3da3A1 GLU 254 H 0.11 0.09 0.17 -0.55 8.60 8.42 3da3A1 GLU 254 HA 0.33 0.17 0.65 -0.75 4.29 4.69 3da3A1 GLU 254 HB2 0.09 -0.05 0.14 -0.04 2.09 2.23 3da3A1 GLU 254 HB3 0.08 0.02 -0.02 -0.04 1.99 2.03 3da3A1 GLU 254 HG2 0.11 0.09 0.16 -0.04 2.34 2.67 3da3A1 GLU 254 HG3 0.17 -0.01 0.10 -0.04 2.34 2.56 3da3A1 TYR 255 H 0.00 0.25 0.31 -0.55 8.29 8.30 3da3A1 TYR 255 HA 0.09 0.21 0.78 -0.75 4.56 4.89 3da3A1 TYR 255 HB2 0.07 0.19 -0.06 -0.04 3.06 3.23 3da3A1 TYR 255 HB3 0.09 -0.06 -0.23 -0.04 2.98 2.74 3da3A1 TYR 255 HD2 0.14 0.14 -0.14 -0.04 7.15 7.26 3da3A1 TYR 255 HE2 -0.03 -0.03 -0.13 -0.04 6.85 6.62 3da3A1 GLN 256 H 0.23 0.25 0.11 -0.55 8.47 8.52 3da3A1 GLN 256 HA 0.08 0.27 1.04 -0.75 4.36 4.99 3da3A1 GLN 256 HB2 0.09 -0.01 0.05 -0.04 2.15 2.24 3da3A1 GLN 256 HB3 0.06 -0.04 -0.05 -0.04 2.02 1.95 3da3A1 GLN 256 HG2 0.03 -0.02 -0.21 -0.04 2.40 2.17 3da3A1 GLN 256 HG3 0.07 -0.00 -0.22 -0.04 2.39 2.20 3da3A1 GLN 256 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 3da3A1 GLN 256 HE22 -0.00 -0.02 -0.13 -0.04 7.69 7.50 3da3A1 ILE 257 H 0.15 0.76 0.36 -0.55 8.25 8.98 3da3A1 ILE 257 HA 0.22 0.17 0.87 -0.75 4.18 4.69 3da3A1 ILE 257 HB 0.25 -0.02 0.00 -0.04 1.89 2.08 3da3A1 ILE 257 HG12 0.46 0.02 -0.22 -0.04 1.49 1.72 3da3A1 ILE 257 HG13 0.16 -0.00 -0.19 -0.04 1.21 1.14 3da3A1 ILE 257 HG23 0.27 0.00 -0.25 -0.04 0.93 0.91 3da3A1 ILE 257 HD13 0.38 0.01 -0.16 -0.04 0.88 1.07 3da3A1 LEU 258 H 0.13 0.72 0.35 -0.55 8.37 9.02 3da3A1 LEU 258 HA 0.08 0.18 0.90 -0.75 4.35 4.76 3da3A1 LEU 258 HB2 0.07 0.06 0.29 -0.04 1.64 2.02 3da3A1 LEU 258 HB3 0.06 -0.04 0.04 -0.04 1.64 1.65 3da3A1 LEU 258 HG 0.05 -0.03 -0.04 -0.04 1.64 1.58 3da3A1 LEU 258 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 3da3A1 LEU 258 HD23 0.01 0.05 0.04 -0.04 0.89 0.95 3da3A1 LEU 259 H 0.10 0.31 0.14 -0.55 8.37 8.38 3da3A1 LEU 259 HA 0.12 0.46 1.05 -0.75 4.35 5.23 3da3A1 LEU 259 HB2 0.24 -0.00 -0.11 -0.04 1.64 1.73 3da3A1 LEU 259 HB3 0.22 0.02 0.20 -0.04 1.64 2.04 3da3A1 LEU 259 HG 0.11 -0.06 0.03 -0.04 1.64 1.67 3da3A1 LEU 259 HD13 0.09 0.05 -0.11 -0.04 0.93 0.93 3da3A1 LEU 259 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 3da3A1 PRO 260 HA 0.05 0.18 0.62 -0.51 4.44 4.78 3da3A1 PRO 260 HB2 0.04 -0.02 0.09 -0.04 2.28 2.35 3da3A1 PRO 260 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 3da3A1 PRO 260 HG2 0.05 -0.04 -0.09 -0.04 2.03 1.91 3da3A1 PRO 260 HG3 0.05 0.06 -0.06 -0.04 2.03 2.03 3da3A1 PRO 260 HD2 0.08 0.33 -0.08 -0.04 3.68 3.96 3da3A1 PRO 260 HD3 0.07 0.08 -0.42 -0.04 3.65 3.34 3da3A1 GLY 261 H 0.04 0.11 0.21 -0.55 8.43 8.24 3da3A1 GLY 261 HA2 0.04 0.05 0.40 -0.51 4.01 3.99 3da3A1 GLY 261 HA3 0.05 0.02 0.52 -0.51 4.01 4.08 3da3A1 GLU 262 H 0.05 0.24 0.25 -0.55 8.60 8.60 3da3A1 GLU 262 HA 0.06 0.28 1.03 -0.75 4.29 4.90 3da3A1 GLU 262 HB2 0.05 -0.05 -0.26 -0.04 2.09 1.78 3da3A1 GLU 262 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 3da3A1 GLU 262 HG2 0.07 0.11 -0.04 -0.04 2.34 2.43 3da3A1 GLU 262 HG3 0.06 0.02 -0.12 -0.04 2.34 2.27 3da3A1 ILE 263 H 0.07 0.77 0.40 -0.55 8.25 8.94 3da3A1 ILE 263 HA 0.08 0.21 1.00 -0.75 4.18 4.72 3da3A1 ILE 263 HB 0.06 0.08 0.07 -0.04 1.89 2.07 3da3A1 ILE 263 HG12 0.06 0.01 -0.08 -0.04 1.49 1.43 3da3A1 ILE 263 HG13 0.06 -0.11 -0.03 -0.04 1.21 1.09 3da3A1 ILE 263 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.82 3da3A1 ILE 263 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 3da3A1 HIS 264 H 0.14 0.21 0.21 -0.55 8.41 8.43 3da3A1 HIS 264 HA 0.01 0.21 1.05 -0.75 4.63 5.14 3da3A1 HIS 264 HB2 0.01 -0.00 0.06 -0.04 3.26 3.29 3da3A1 HIS 264 HB3 0.01 -0.03 0.18 -0.04 3.20 3.32 3da3A1 HIS 264 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3da3A1 HIS 264 HE1 -0.02 -0.04 -0.10 -0.04 7.75 7.55 3da3A1 ILE 265 H -0.30 0.78 0.36 -0.55 8.25 8.54 3da3A1 ILE 265 HA -0.19 0.22 1.00 -0.75 4.18 4.45 3da3A1 ILE 265 HB -0.04 0.01 0.02 -0.04 1.89 1.84 3da3A1 ILE 265 HG12 -0.02 0.00 -0.21 -0.04 1.49 1.22 3da3A1 ILE 265 HG13 -0.14 -0.02 -0.23 -0.04 1.21 0.78 3da3A1 ILE 265 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 3da3A1 ILE 265 HD13 0.17 -0.02 -0.19 -0.04 0.88 0.80 3da3A1 LYS 266 H -0.12 0.26 0.16 -0.55 8.42 8.16 3da3A1 LYS 266 HA -0.13 0.39 0.52 -0.75 4.32 4.34 3da3A1 LYS 266 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 3da3A1 LYS 266 HB3 -0.11 0.05 0.20 -0.04 1.79 1.89 3da3A1 LYS 266 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 3da3A1 LYS 266 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 3da3A1 LYS 266 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 3da3A1 LYS 266 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 3da3A1 LYS 266 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3da3A1 LYS 266 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 3da3A1 GLU 267 H 0.09 0.58 0.25 -0.55 8.60 8.97 3da3A1 GLU 267 HA 0.02 0.18 1.01 -0.75 4.29 4.75 3da3A1 GLU 267 HB2 0.25 -0.09 0.07 -0.04 2.09 2.29 3da3A1 GLU 267 HB3 0.15 0.08 0.04 -0.04 1.99 2.22 3da3A1 GLU 267 HG2 0.06 -0.12 -0.29 -0.04 2.34 1.95 3da3A1 GLU 267 HG3 0.08 0.08 -0.09 -0.04 2.34 2.37 3da3A1 SER 268 H -0.11 0.18 0.22 -0.55 8.46 8.21 3da3A1 SER 268 HA -0.30 0.27 1.15 -0.75 4.49 4.85 3da3A1 SER 268 HB2 -0.31 0.02 0.18 -0.04 3.95 3.80 3da3A1 SER 268 HB3 -0.12 -0.04 0.10 -0.04 3.93 3.82 3da3A1 GLY 269 H -1.18 0.56 0.44 -0.55 8.43 7.71 3da3A1 GLY 269 HA2 -0.65 0.08 0.41 -0.51 4.01 3.35 3da3A1 GLY 269 HA3 -1.61 0.05 0.38 -0.51 4.01 2.32 3da3A1 LYS 270 H -0.23 0.31 0.16 -0.55 8.42 8.11 3da3A1 LYS 270 HA -0.13 0.13 0.62 -0.75 4.32 4.18 3da3A1 LYS 270 HB2 -0.08 0.01 0.02 -0.04 1.87 1.78 3da3A1 LYS 270 HB3 -0.02 0.03 -0.09 -0.04 1.79 1.66 3da3A1 LYS 270 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.34 3da3A1 LYS 270 HG3 -0.16 0.03 0.02 -0.04 1.46 1.32 3da3A1 LYS 270 HD2 -0.18 -0.08 -0.24 -0.04 1.69 1.14 3da3A1 LYS 270 HD3 -0.10 0.03 -0.08 -0.04 1.68 1.49 3da3A1 LYS 270 HE2 -0.25 0.06 -0.14 -0.04 2.99 2.62 3da3A1 LYS 270 HE3 -0.15 0.01 -0.09 -0.04 2.99 2.71 3da3A1 ARG 271 H 0.19 0.48 -0.06 -0.55 8.46 8.52 3da3A1 ARG 271 HA 0.20 0.08 0.25 -0.75 4.34 4.12 3da3A1 ARG 271 HB2 0.14 -0.02 0.18 -0.04 1.90 2.16 3da3A1 ARG 271 HB3 0.08 0.02 0.07 -0.04 1.80 1.93 3da3A1 ARG 271 HG2 0.08 -0.03 -0.00 -0.04 1.67 1.67 3da3A1 ARG 271 HG3 0.14 0.02 -0.02 -0.04 1.67 1.77 3da3A1 ARG 271 HD2 0.05 0.00 0.03 -0.04 3.22 3.26 3da3A1 ARG 271 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21