============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 3 1.000 -19.916 14.105 -52.602 -99.200 -91.000 TYR 4 0.840 -26.216 7.186 -50.998 -99.200 -91.000 PHE 13 1.000 -26.987 12.570 -42.458 -99.200 -91.000 TYR 19 0.840 -18.718 7.316 -45.860 -99.200 -91.000 TYR 35 0.840 -20.133 -2.198 -45.440 -99.200 -91.000 PHE 52 1.000 -21.536 28.381 -43.871 -99.200 -91.000 HIS 57 0.900 -24.735 26.110 -34.155 -99.200 -91.000 TYR 62 0.840 -10.669 27.621 -38.179 -99.200 -91.000 HIS 73 0.900 -4.529 8.754 -25.674 -99.200 -91.000 PHE 83 1.000 -18.749 13.323 -46.870 -99.200 -91.000 PHE 92 1.000 -18.619 24.771 -46.530 -99.200 -91.000 TYR 96 0.840 -22.836 15.483 -45.097 -99.200 -91.000 HIS 116 0.900 -15.677 -1.947 -7.372 -99.200 -91.000 TYR 121 0.840 -9.733 -0.531 -20.097 -99.200 -91.000 TYR 124 0.840 -5.431 3.446 -17.776 -99.200 -91.000 HIS 132 0.900 -2.737 12.821 -26.714 -99.200 -91.000 HIS 134 0.900 -5.570 18.237 -18.621 -99.200 -91.000 HIS 140 0.900 -14.038 18.523 -22.977 -99.200 -91.000 PHE 161 1.000 -10.677 17.834 -29.955 -99.200 -91.000 TYR 171 0.840 -27.761 18.957 -15.392 -99.200 -91.000 TYR 172 0.840 -22.390 15.332 -16.203 -99.200 -91.000 TYR 183 0.840 -9.583 27.357 -17.355 -99.200 -91.000 TRP 190 1.040 -17.006 19.477 -10.419 -99.200 -91.000 TRP6 190 1.020 -17.205 19.635 -8.066 -99.200 -91.000 HIS 202 0.900 -26.291 3.057 -11.424 -99.200 -91.000 PHE 206 1.000 -22.161 17.815 -7.384 -99.200 -91.000 TYR 211 0.840 -23.174 27.800 -14.789 -99.200 -91.000 TRP 215 1.040 -22.738 27.808 -4.890 -99.200 -91.000 TRP6 215 1.020 -20.548 26.846 -5.068 -99.200 -91.000 PHE 229 1.000 -13.963 27.957 -3.868 -99.200 -91.000 TYR 240 0.840 -24.558 33.147 -5.836 -99.200 -91.000 TYR 247 0.840 -27.511 23.109 2.952 -99.200 -91.000 PHE 252 1.000 -16.922 12.828 -1.026 -99.200 -91.000 PHE 256 1.000 -20.849 9.584 -4.200 -99.200 -91.000 PHE 261 1.000 -19.230 2.240 -3.942 -99.200 -91.000 HIS 267 0.900 -11.182 -7.459 -6.778 -99.200 -91.000 HIS 299 0.900 -7.266 6.262 -5.538 -99.200 -91.000 TYR 301 0.840 -12.073 2.207 -8.665 -99.200 -91.000 TRP 305 1.040 -7.728 -0.776 -15.257 -99.200 -91.000 TRP6 305 1.020 -8.148 -2.821 -16.327 -99.200 -91.000 TYR 306 0.840 1.077 4.697 -15.095 -99.200 -91.000 HIS 312 0.900 -12.331 35.199 -37.874 -99.200 -91.000 TRP 317 1.040 -16.700 32.723 -37.798 -99.200 -91.000 TRP6 317 1.020 -14.783 31.603 -37.025 -99.200 -91.000 TYR 322 0.840 -14.798 25.328 -49.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da6A1 ASN 46 HA 0.09 -0.10 0.23 -0.75 4.76 4.23 3da6A1 ASN 46 HB2 0.09 -0.02 0.08 -0.04 2.88 2.99 3da6A1 ASN 46 HB3 0.12 0.28 0.08 -0.04 2.79 3.22 3da6A1 ASN 46 HD21 0.16 0.00 -0.09 -0.04 7.03 7.07 3da6A1 ASN 46 HD22 0.13 0.03 -0.08 -0.04 7.74 7.78 3da6A1 GLN 47 H 0.06 0.10 0.09 -0.55 8.47 8.17 3da6A1 GLN 47 HA -0.16 0.14 0.76 -0.75 4.36 4.34 3da6A1 GLN 47 HB2 -0.15 0.00 0.12 -0.04 2.15 2.08 3da6A1 GLN 47 HB3 -0.89 -0.03 0.02 -0.04 2.02 1.08 3da6A1 GLN 47 HG2 -0.24 -0.03 0.11 -0.04 2.40 2.21 3da6A1 GLN 47 HG3 -0.11 0.02 0.06 -0.04 2.39 2.32 3da6A1 GLN 47 HE21 -0.05 0.02 0.02 -0.04 6.97 6.92 3da6A1 GLN 47 HE22 -0.10 -0.01 0.02 -0.04 7.69 7.56 3da6A1 PHE 48 H 0.17 0.14 -0.28 -0.55 8.34 7.82 3da6A1 PHE 48 HA 0.00 0.30 0.72 -0.75 4.62 4.89 3da6A1 PHE 48 HB2 0.02 -0.03 -0.16 -0.04 3.15 2.94 3da6A1 PHE 48 HB3 -0.03 -0.01 -0.21 -0.04 3.06 2.77 3da6A1 PHE 48 HD2 -0.07 -0.08 -0.35 -0.04 7.28 6.74 3da6A1 PHE 48 HE2 -0.14 -0.02 -0.16 -0.04 7.38 7.03 3da6A1 PHE 48 HZ 0.04 0.10 -0.09 -0.04 7.32 7.33 3da6A1 TYR 49 H 0.13 0.36 0.22 -0.55 8.29 8.44 3da6A1 TYR 49 HA 0.08 0.11 0.57 -0.75 4.56 4.57 3da6A1 TYR 49 HB2 0.05 0.00 0.11 -0.04 3.06 3.18 3da6A1 TYR 49 HB3 0.04 0.07 -0.18 -0.04 2.98 2.86 3da6A1 TYR 49 HD2 0.04 0.03 -0.18 -0.04 7.15 6.99 3da6A1 TYR 49 HE2 0.06 0.10 -0.05 -0.04 6.85 6.92 3da6A1 SER 50 H 0.15 0.16 0.16 -0.55 8.46 8.39 3da6A1 SER 50 HA -0.06 0.35 1.33 -0.75 4.49 5.36 3da6A1 SER 50 HB2 0.07 -0.03 0.06 -0.04 3.95 4.01 3da6A1 SER 50 HB3 0.05 0.01 -0.06 -0.04 3.93 3.89 3da6A1 VAL 51 H 0.03 0.94 0.34 -0.55 8.24 9.00 3da6A1 VAL 51 HA 0.09 0.01 0.56 -0.75 4.13 4.03 3da6A1 VAL 51 HB 0.08 -0.00 -0.31 -0.04 2.12 1.84 3da6A1 VAL 51 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 3da6A1 VAL 51 HG23 0.15 0.02 0.10 -0.04 0.95 1.18 3da6A1 GLU 52 H 0.07 0.12 0.11 -0.55 8.60 8.34 3da6A1 GLU 52 HA 0.08 0.16 0.72 -0.75 4.29 4.49 3da6A1 GLU 52 HB2 0.05 -0.05 0.09 -0.04 2.09 2.14 3da6A1 GLU 52 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 3da6A1 GLU 52 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.24 3da6A1 GLU 52 HG3 0.04 0.11 -0.18 -0.04 2.34 2.26 3da6A1 VAL 53 H 0.09 0.64 0.06 -0.55 8.24 8.47 3da6A1 VAL 53 HA -0.00 0.08 0.47 -0.75 4.13 3.93 3da6A1 VAL 53 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 3da6A1 VAL 53 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.70 3da6A1 VAL 53 HG23 -0.15 0.04 -0.27 -0.04 0.95 0.52 3da6A1 GLY 54 H 0.01 0.13 0.02 -0.55 8.43 8.04 3da6A1 GLY 54 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 3da6A1 GLY 54 HA3 0.02 -0.03 0.55 -0.51 4.01 4.04 3da6A1 ASP 55 H 0.03 0.06 0.25 -0.55 8.40 8.19 3da6A1 ASP 55 HA 0.02 0.13 0.66 -0.75 4.63 4.68 3da6A1 ASP 55 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 3da6A1 ASP 55 HB3 0.01 0.00 0.05 -0.04 2.70 2.73 3da6A1 SER 56 H 0.06 0.02 0.14 -0.55 8.46 8.13 3da6A1 SER 56 HA 0.02 0.04 0.55 -0.75 4.49 4.36 3da6A1 SER 56 HB2 0.18 0.04 -0.07 -0.04 3.95 4.06 3da6A1 SER 56 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 3da6A1 THR 57 H 0.03 0.10 0.12 -0.55 8.28 7.98 3da6A1 THR 57 HA 0.12 0.21 0.81 -0.75 4.39 4.78 3da6A1 THR 57 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 3da6A1 THR 57 HG23 0.05 -0.02 -0.27 -0.04 1.22 0.95 3da6A1 PHE 58 H 0.28 0.80 0.22 -0.55 8.34 9.09 3da6A1 PHE 58 HA 0.16 0.11 0.76 -0.75 4.62 4.89 3da6A1 PHE 58 HB2 0.01 0.08 0.03 -0.04 3.15 3.23 3da6A1 PHE 58 HB3 -0.02 -0.01 -0.15 -0.04 3.06 2.84 3da6A1 PHE 58 HD2 0.08 -0.02 -0.29 -0.04 7.28 7.01 3da6A1 PHE 58 HE2 0.07 0.01 -0.20 -0.04 7.38 7.23 3da6A1 PHE 58 HZ 0.01 0.14 -0.28 -0.04 7.32 7.15 3da6A1 THR 59 H -0.07 0.28 -0.05 -0.55 8.28 7.89 3da6A1 THR 59 HA -0.08 0.42 0.83 -0.75 4.39 4.81 3da6A1 THR 59 HB -0.01 -0.02 0.00 -0.04 4.32 4.25 3da6A1 THR 59 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.91 3da6A1 VAL 60 H -0.15 0.44 0.18 -0.55 8.24 8.16 3da6A1 VAL 60 HA 0.14 0.14 0.80 -0.75 4.13 4.45 3da6A1 VAL 60 HB 0.33 -0.05 -0.02 -0.04 2.12 2.34 3da6A1 VAL 60 HG13 0.01 -0.01 -0.41 -0.04 0.97 0.52 3da6A1 VAL 60 HG23 0.02 0.10 -0.20 -0.04 0.95 0.83 3da6A1 LEU 61 H -0.56 0.10 0.04 -0.55 8.37 7.41 3da6A1 LEU 61 HA -0.53 0.28 0.68 -0.75 4.35 4.02 3da6A1 LEU 61 HB2 -0.52 -0.06 0.08 -0.04 1.64 1.10 3da6A1 LEU 61 HB3 -0.47 -0.01 0.13 -0.04 1.64 1.26 3da6A1 LEU 61 HG -1.07 -0.08 0.03 -0.04 1.64 0.49 3da6A1 LEU 61 HD13 -0.37 0.02 -0.03 -0.04 0.93 0.50 3da6A1 LEU 61 HD23 -0.91 0.05 -0.01 -0.04 0.89 -0.02 3da6A1 LYS 62 H -0.16 0.55 0.27 -0.55 8.42 8.52 3da6A1 LYS 62 HA 0.24 0.14 0.56 -0.75 4.32 4.51 3da6A1 LYS 62 HB2 -0.11 0.01 0.04 -0.04 1.87 1.77 3da6A1 LYS 62 HB3 -0.10 -0.02 -0.06 -0.04 1.79 1.57 3da6A1 LYS 62 HG2 -0.06 -0.04 -0.10 -0.04 1.46 1.22 3da6A1 LYS 62 HG3 0.14 -0.04 -0.30 -0.04 1.46 1.21 3da6A1 LYS 62 HD2 -0.05 0.04 -0.23 -0.04 1.69 1.41 3da6A1 LYS 62 HD3 -0.06 -0.09 -0.05 -0.04 1.68 1.44 3da6A1 LYS 62 HE2 -0.02 -0.13 -0.05 -0.04 2.99 2.74 3da6A1 LYS 62 HE3 0.05 0.14 -0.09 -0.04 2.99 3.05 3da6A1 ARG 63 H -0.28 0.06 -0.31 -0.55 8.46 7.38 3da6A1 ARG 63 HA -0.20 0.08 0.45 -0.75 4.34 3.92 3da6A1 ARG 63 HB2 -0.37 -0.20 0.07 -0.04 1.90 1.36 3da6A1 ARG 63 HB3 -0.31 0.06 0.05 -0.04 1.80 1.55 3da6A1 ARG 63 HG2 -0.71 -0.07 -0.06 -0.04 1.67 0.79 3da6A1 ARG 63 HG3 -1.69 0.07 -0.26 -0.04 1.67 -0.25 3da6A1 ARG 63 HD2 -0.35 0.05 -0.03 -0.04 3.22 2.84 3da6A1 ARG 63 HD3 -0.55 0.03 -0.07 -0.04 3.22 2.59 3da6A1 TYR 64 H -0.16 0.46 -0.48 -0.55 8.29 7.57 3da6A1 TYR 64 HA 0.02 0.24 0.80 -0.75 4.56 4.86 3da6A1 TYR 64 HB2 0.10 0.07 -0.03 -0.04 3.06 3.15 3da6A1 TYR 64 HB3 0.10 -0.01 -0.20 -0.04 2.98 2.83 3da6A1 TYR 64 HD2 -0.00 0.03 -0.18 -0.04 7.15 6.96 3da6A1 TYR 64 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.65 3da6A1 GLN 65 H 0.20 0.46 0.25 -0.55 8.47 8.83 3da6A1 GLN 65 HA 0.23 0.18 0.77 -0.75 4.36 4.79 3da6A1 GLN 65 HB2 0.26 -0.03 0.04 -0.04 2.15 2.39 3da6A1 GLN 65 HB3 0.12 -0.04 0.03 -0.04 2.02 2.09 3da6A1 GLN 65 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 3da6A1 GLN 65 HG3 0.06 0.05 -0.47 -0.04 2.39 2.00 3da6A1 GLN 65 HE21 0.33 -0.02 -0.04 -0.04 6.97 7.20 3da6A1 GLN 65 HE22 0.27 -0.02 -0.05 -0.04 7.69 7.85 3da6A1 ASN 66 H 0.15 0.16 0.13 -0.55 8.53 8.42 3da6A1 ASN 66 HA 0.08 0.06 0.33 -0.75 4.76 4.48 3da6A1 ASN 66 HB2 0.08 -0.04 -0.20 -0.04 2.88 2.67 3da6A1 ASN 66 HB3 0.11 0.09 -0.09 -0.04 2.79 2.85 3da6A1 ASN 66 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3da6A1 ASN 66 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.66 3da6A1 LEU 67 H 0.12 0.00 -0.14 -0.55 8.37 7.81 3da6A1 LEU 67 HA 0.01 0.36 0.77 -0.75 4.35 4.73 3da6A1 LEU 67 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 3da6A1 LEU 67 HB3 -0.15 -0.00 -0.21 -0.04 1.64 1.23 3da6A1 LEU 67 HG -0.06 0.02 -0.21 -0.04 1.64 1.35 3da6A1 LEU 67 HD13 0.16 0.01 -0.39 -0.04 0.93 0.67 3da6A1 LEU 67 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 3da6A1 LYS 68 H -0.04 0.69 0.32 -0.55 8.42 8.83 3da6A1 LYS 68 HA -0.04 0.17 0.87 -0.75 4.32 4.57 3da6A1 LYS 68 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 3da6A1 LYS 68 HB3 -0.02 0.04 0.01 -0.04 1.79 1.79 3da6A1 LYS 68 HG2 0.00 0.07 -0.47 -0.04 1.46 1.03 3da6A1 LYS 68 HG3 0.01 0.06 -0.13 -0.04 1.46 1.36 3da6A1 LYS 68 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 3da6A1 LYS 68 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 3da6A1 LYS 68 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3da6A1 LYS 68 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 3da6A1 PRO 69 HA -0.12 0.16 0.54 -0.51 4.44 4.50 3da6A1 PRO 69 HB2 -0.04 0.05 0.02 -0.04 2.28 2.28 3da6A1 PRO 69 HB3 -0.07 -0.03 0.08 -0.04 2.02 1.96 3da6A1 PRO 69 HG2 -0.03 0.03 0.15 -0.04 2.03 2.14 3da6A1 PRO 69 HG3 -0.03 -0.02 0.09 -0.04 2.03 2.04 3da6A1 PRO 69 HD2 -0.03 0.09 0.25 -0.04 3.68 3.94 3da6A1 PRO 69 HD3 -0.06 0.13 0.17 -0.04 3.65 3.85 3da6A1 ILE 70 H -0.05 0.62 0.39 -0.55 8.25 8.66 3da6A1 ILE 70 HA -0.02 0.19 0.98 -0.75 4.18 4.58 3da6A1 ILE 70 HB -0.01 -0.09 0.07 -0.04 1.89 1.82 3da6A1 ILE 70 HG12 -0.03 0.06 -0.34 -0.04 1.49 1.15 3da6A1 ILE 70 HG13 -0.01 -0.01 -0.47 -0.04 1.21 0.68 3da6A1 ILE 70 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.80 3da6A1 ILE 70 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 3da6A1 GLY 71 H -0.01 0.08 0.12 -0.55 8.43 8.08 3da6A1 GLY 71 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 3da6A1 GLY 71 HA3 -0.01 0.09 0.21 -0.51 4.01 3.79 3da6A1 SER 72 H -0.00 0.12 0.11 -0.55 8.46 8.14 3da6A1 SER 72 HA 0.00 0.14 0.94 -0.75 4.49 4.81 3da6A1 SER 72 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 3da6A1 SER 72 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 3da6A1 GLY 73 H 0.00 0.20 -0.03 -0.55 8.43 8.05 3da6A1 GLY 73 HA2 0.00 0.07 -0.02 -0.51 4.01 3.55 3da6A1 GLY 73 HA3 0.01 0.44 0.63 -0.51 4.01 4.58 3da6A1 GLY 76 HA2 -0.05 -0.08 0.25 -0.51 4.01 3.61 3da6A1 GLY 76 HA3 -0.04 -0.00 0.16 -0.51 4.01 3.62 3da6A1 ILE 77 H 0.02 0.16 0.09 -0.55 8.25 7.97 3da6A1 ILE 77 HA 0.06 0.07 0.54 -0.75 4.18 4.09 3da6A1 ILE 77 HB 0.52 -0.02 -0.14 -0.04 1.89 2.21 3da6A1 ILE 77 HG12 0.04 0.01 0.15 -0.04 1.49 1.65 3da6A1 ILE 77 HG13 0.18 -0.02 0.00 -0.04 1.21 1.33 3da6A1 ILE 77 HG23 0.11 0.02 -0.02 -0.04 0.93 1.00 3da6A1 ILE 77 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 3da6A1 VAL 78 H 0.04 0.28 0.23 -0.55 8.24 8.25 3da6A1 VAL 78 HA 0.12 0.35 0.93 -0.75 4.13 4.78 3da6A1 VAL 78 HB 0.01 0.05 -0.05 -0.04 2.12 2.08 3da6A1 VAL 78 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 3da6A1 VAL 78 HG23 0.02 0.03 -0.32 -0.04 0.95 0.64 3da6A1 CYS 79 H -0.01 0.56 0.29 -0.55 8.50 8.80 3da6A1 CYS 79 HA -0.14 0.20 0.94 -0.75 4.58 4.83 3da6A1 CYS 79 HB2 -0.38 -0.03 -0.01 -0.04 2.97 2.51 3da6A1 CYS 79 HB3 -0.21 0.09 -0.12 -0.04 2.97 2.69 3da6A1 ALA 80 H -0.05 0.48 0.25 -0.55 8.40 8.54 3da6A1 ALA 80 HA -0.00 0.26 0.98 -0.75 4.34 4.82 3da6A1 ALA 80 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3da6A1 ALA 81 H 0.04 0.59 0.38 -0.55 8.40 8.87 3da6A1 ALA 81 HA 0.09 0.35 0.59 -0.75 4.34 4.62 3da6A1 ALA 81 HB3 0.09 -0.02 -0.29 -0.04 1.41 1.15 3da6A1 TYR 82 H 0.23 0.69 0.19 -0.55 8.29 8.85 3da6A1 TYR 82 HA 0.07 0.11 0.80 -0.75 4.56 4.78 3da6A1 TYR 82 HB2 0.04 0.01 -0.02 -0.04 3.06 3.06 3da6A1 TYR 82 HB3 0.05 0.00 0.08 -0.04 2.98 3.07 3da6A1 TYR 82 HD2 0.03 -0.03 -0.17 -0.04 7.15 6.93 3da6A1 TYR 82 HE2 0.01 0.01 -0.18 -0.04 6.85 6.65 3da6A1 ASP 83 H -0.18 0.95 0.29 -0.55 8.40 8.91 3da6A1 ASP 83 HA -0.15 0.26 0.90 -0.75 4.63 4.88 3da6A1 ASP 83 HB2 0.20 0.04 -0.05 -0.04 2.71 2.87 3da6A1 ASP 83 HB3 -0.05 0.04 0.16 -0.04 2.70 2.81 3da6A1 ALA 84 H -0.35 0.92 0.26 -0.55 8.40 8.68 3da6A1 ALA 84 HA -0.34 0.03 0.35 -0.75 4.34 3.62 3da6A1 ALA 84 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.37 3da6A1 VAL 85 H -0.23 0.04 -0.28 -0.55 8.24 7.23 3da6A1 VAL 85 HA -0.09 0.22 0.70 -0.75 4.13 4.21 3da6A1 VAL 85 HB -0.15 -0.06 0.02 -0.04 2.12 1.88 3da6A1 VAL 85 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 3da6A1 VAL 85 HG23 -0.16 -0.00 -0.02 -0.04 0.95 0.72 3da6A1 LEU 86 H -0.12 0.00 -0.13 -0.55 8.37 7.58 3da6A1 LEU 86 HA -0.03 0.19 0.74 -0.75 4.35 4.50 3da6A1 LEU 86 HB2 -0.03 -0.05 0.00 -0.04 1.64 1.52 3da6A1 LEU 86 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 3da6A1 LEU 86 HG -0.01 -0.08 -0.09 -0.04 1.64 1.41 3da6A1 LEU 86 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 3da6A1 LEU 86 HD23 0.00 0.03 -0.03 -0.04 0.89 0.86 3da6A1 ASP 87 H -0.16 0.16 -0.30 -0.55 8.40 7.55 3da6A1 ASP 87 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 3da6A1 ASP 87 HB2 0.06 0.03 -0.14 -0.04 2.71 2.62 3da6A1 ASP 87 HB3 0.05 0.13 -0.08 -0.04 2.70 2.76 3da6A1 ARG 88 H -0.09 0.22 -0.06 -0.55 8.46 7.98 3da6A1 ARG 88 HA 0.16 0.09 0.20 -0.75 4.34 4.04 3da6A1 ARG 88 HB2 0.06 -0.06 0.17 -0.04 1.90 2.03 3da6A1 ARG 88 HB3 0.06 0.15 0.14 -0.04 1.80 2.11 3da6A1 ARG 88 HG2 0.01 -0.13 -0.26 -0.04 1.67 1.26 3da6A1 ARG 88 HG3 0.04 0.04 -0.28 -0.04 1.67 1.43 3da6A1 ARG 88 HD2 0.03 0.06 -0.06 -0.04 3.22 3.21 3da6A1 ARG 88 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 3da6A1 ASN 89 H 0.10 0.15 0.19 -0.55 8.53 8.42 3da6A1 ASN 89 HA 0.13 0.24 0.85 -0.75 4.76 5.22 3da6A1 ASN 89 HB2 0.07 -0.01 0.14 -0.04 2.88 3.03 3da6A1 ASN 89 HB3 0.08 0.07 0.12 -0.04 2.79 3.02 3da6A1 ASN 89 HD21 0.06 0.00 -0.03 -0.04 7.03 7.03 3da6A1 ASN 89 HD22 0.06 0.02 0.01 -0.04 7.74 7.78 3da6A1 VAL 90 H 0.06 0.68 0.47 -0.55 8.24 8.90 3da6A1 VAL 90 HA 0.03 0.10 0.96 -0.75 4.13 4.46 3da6A1 VAL 90 HB -0.01 0.11 -0.01 -0.04 2.12 2.18 3da6A1 VAL 90 HG13 0.08 -0.02 -0.34 -0.04 0.97 0.65 3da6A1 VAL 90 HG23 -0.03 0.00 -0.28 -0.04 0.95 0.60 3da6A1 ALA 91 H 0.00 0.74 0.19 -0.55 8.40 8.78 3da6A1 ALA 91 HA -0.01 0.31 1.03 -0.75 4.34 4.92 3da6A1 ALA 91 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 3da6A1 ILE 92 H 0.01 0.66 0.27 -0.55 8.25 8.64 3da6A1 ILE 92 HA 0.02 0.35 1.15 -0.75 4.18 4.94 3da6A1 ILE 92 HB 0.16 -0.05 0.02 -0.04 1.89 1.98 3da6A1 ILE 92 HG12 -0.23 0.04 -0.31 -0.04 1.49 0.94 3da6A1 ILE 92 HG13 -0.10 0.01 -0.41 -0.04 1.21 0.67 3da6A1 ILE 92 HG23 0.25 -0.01 -0.30 -0.04 0.93 0.82 3da6A1 ILE 92 HD13 -0.41 -0.02 -0.23 -0.04 0.88 0.18 3da6A1 LYS 93 H 0.03 0.69 0.31 -0.55 8.42 8.89 3da6A1 LYS 93 HA 0.14 0.37 1.14 -0.75 4.32 5.21 3da6A1 LYS 93 HB2 0.02 -0.03 -0.09 -0.04 1.87 1.73 3da6A1 LYS 93 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.79 3da6A1 LYS 93 HG2 -0.07 -0.09 -0.27 -0.04 1.46 0.99 3da6A1 LYS 93 HG3 -0.04 0.12 -0.22 -0.04 1.46 1.28 3da6A1 LYS 93 HD2 -0.01 0.08 -0.21 -0.04 1.69 1.51 3da6A1 LYS 93 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.45 3da6A1 LYS 93 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.77 3da6A1 LYS 93 HE3 -0.03 0.07 -0.06 -0.04 2.99 2.92 3da6A1 LYS 94 H 0.01 0.53 0.23 -0.55 8.42 8.63 3da6A1 LYS 94 HA -0.87 0.16 0.84 -0.75 4.32 3.70 3da6A1 LYS 94 HB2 -1.07 -0.00 0.07 -0.04 1.87 0.82 3da6A1 LYS 94 HB3 -0.35 -0.09 0.19 -0.04 1.79 1.51 3da6A1 LYS 94 HG2 -0.54 -0.04 -0.36 -0.04 1.46 0.47 3da6A1 LYS 94 HG3 -1.17 0.01 -0.04 -0.04 1.46 0.22 3da6A1 LYS 94 HD2 -0.73 0.08 0.01 -0.04 1.69 1.01 3da6A1 LYS 94 HD3 -0.36 -0.08 -0.04 -0.04 1.68 1.16 3da6A1 LYS 94 HE2 -0.30 -0.07 -0.11 -0.04 2.99 2.47 3da6A1 LYS 94 HE3 -0.29 -0.03 -0.03 -0.04 2.99 2.60 3da6A1 LEU 95 H -0.43 0.84 0.34 -0.55 8.37 8.59 3da6A1 LEU 95 HA -0.24 0.15 0.89 -0.75 4.35 4.40 3da6A1 LEU 95 HB2 -0.22 -0.16 0.22 -0.04 1.64 1.44 3da6A1 LEU 95 HB3 -0.20 0.01 0.06 -0.04 1.64 1.47 3da6A1 LEU 95 HG -0.16 0.07 -0.02 -0.04 1.64 1.50 3da6A1 LEU 95 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 3da6A1 LEU 95 HD23 -0.11 -0.00 -0.20 -0.04 0.89 0.54 3da6A1 SER 96 H -0.28 0.22 0.05 -0.55 8.46 7.90 3da6A1 SER 96 HA -0.32 0.09 0.80 -0.75 4.49 4.31 3da6A1 SER 96 HB2 -0.24 0.01 -0.01 -0.04 3.95 3.66 3da6A1 SER 96 HB3 -0.21 -0.01 0.03 -0.04 3.93 3.70 3da6A1 ARG 97 H -0.41 0.41 0.19 -0.55 8.46 8.09 3da6A1 ARG 97 HA -1.15 0.20 0.47 -0.75 4.34 3.10 3da6A1 ARG 97 HB2 -0.39 0.04 -0.07 -0.04 1.90 1.44 3da6A1 ARG 97 HB3 -0.67 -0.08 0.15 -0.04 1.80 1.17 3da6A1 ARG 97 HG2 -0.21 0.09 0.18 -0.04 1.67 1.68 3da6A1 ARG 97 HG3 -0.25 -0.08 -0.02 -0.04 1.67 1.29 3da6A1 ARG 97 HD2 -0.07 0.00 0.02 -0.04 3.22 3.13 3da6A1 ARG 97 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.02 3da6A1 PRO 98 HA -0.35 0.13 0.24 -0.51 4.44 3.95 3da6A1 PRO 98 HB2 -0.07 0.02 -0.12 -0.04 2.28 2.07 3da6A1 PRO 98 HB3 -0.16 0.04 -0.00 -0.04 2.02 1.85 3da6A1 PRO 98 HG2 0.05 0.01 -0.10 -0.04 2.03 1.95 3da6A1 PRO 98 HG3 -0.06 0.04 -0.05 -0.04 2.03 1.92 3da6A1 PRO 98 HD2 -0.53 0.22 0.08 -0.04 3.68 3.41 3da6A1 PRO 98 HD3 -0.36 0.12 -0.35 -0.04 3.65 3.02 3da6A1 PHE 99 H -1.55 0.10 -0.69 -0.55 8.34 5.64 3da6A1 PHE 99 HA -0.03 0.11 0.38 -0.75 4.62 4.33 3da6A1 PHE 99 HB2 0.18 0.00 0.03 -0.04 3.15 3.31 3da6A1 PHE 99 HB3 0.19 0.04 -0.27 -0.04 3.06 2.97 3da6A1 PHE 99 HD2 0.08 -0.02 -0.25 -0.04 7.28 7.05 3da6A1 PHE 99 HE2 -0.55 -0.01 -0.14 -0.04 7.38 6.65 3da6A1 PHE 99 HZ -0.27 0.17 0.09 -0.04 7.32 7.27 3da6A1 GLN 100 H -0.32 0.46 -0.58 -0.55 8.47 7.49 3da6A1 GLN 100 HA 0.09 -0.00 0.16 -0.75 4.36 3.85 3da6A1 GLN 100 HB2 -0.07 -0.07 0.08 -0.04 2.15 2.04 3da6A1 GLN 100 HB3 -0.27 0.06 0.13 -0.04 2.02 1.90 3da6A1 GLN 100 HG2 -0.26 0.17 0.09 -0.04 2.40 2.36 3da6A1 GLN 100 HG3 -0.05 -0.13 -0.12 -0.04 2.39 2.04 3da6A1 GLN 100 HE21 -0.27 -0.09 -0.00 -0.04 6.97 6.56 3da6A1 GLN 100 HE22 -0.39 0.36 0.15 -0.04 7.69 7.78 3da6A1 ASN 101 H -0.01 0.28 -0.04 -0.55 8.53 8.22 3da6A1 ASN 101 HA 0.06 0.13 0.38 -0.75 4.76 4.58 3da6A1 ASN 101 HB2 0.02 -0.02 0.21 -0.04 2.88 3.05 3da6A1 ASN 101 HB3 0.03 0.18 0.04 -0.04 2.79 3.00 3da6A1 ASN 101 HD21 0.20 0.05 0.00 -0.04 7.03 7.23 3da6A1 ASN 101 HD22 0.09 0.10 -0.06 -0.04 7.74 7.83 3da6A1 GLN 102 H 0.07 0.20 0.14 -0.55 8.47 8.33 3da6A1 GLN 102 HA -0.10 0.10 0.43 -0.75 4.36 4.03 3da6A1 GLN 102 HB2 0.09 -0.02 0.17 -0.04 2.15 2.34 3da6A1 GLN 102 HB3 0.11 0.07 0.03 -0.04 2.02 2.19 3da6A1 GLN 102 HG2 0.41 0.06 0.12 -0.04 2.40 2.95 3da6A1 GLN 102 HG3 0.20 0.01 0.11 -0.04 2.39 2.67 3da6A1 GLN 102 HE21 0.37 0.24 0.17 -0.04 6.97 7.71 3da6A1 GLN 102 HE22 0.22 -0.01 0.06 -0.04 7.69 7.90 3da6A1 THR 103 H -0.06 0.07 -0.18 -0.55 8.28 7.56 3da6A1 THR 103 HA -0.12 0.14 0.64 -0.75 4.39 4.31 3da6A1 THR 103 HB -0.19 -0.03 0.03 -0.04 4.32 4.09 3da6A1 THR 103 HG23 -0.17 0.03 -0.13 -0.04 1.22 0.91 3da6A1 HIS 104 H -0.10 0.09 -0.04 -0.55 8.41 7.82 3da6A1 HIS 104 HA -0.12 0.08 0.56 -0.75 4.63 4.39 3da6A1 HIS 104 HB2 -0.15 -0.09 0.15 -0.04 3.26 3.13 3da6A1 HIS 104 HB3 -0.17 0.12 0.09 -0.04 3.20 3.20 3da6A1 HIS 104 HD2 -0.10 0.01 0.06 -0.04 6.97 6.90 3da6A1 HIS 104 HE1 -0.07 0.01 -0.00 -0.04 7.75 7.64 3da6A1 ALA 105 H -0.29 0.16 -0.48 -0.55 8.40 7.24 3da6A1 ALA 105 HA -0.30 0.12 0.28 -0.75 4.34 3.68 3da6A1 ALA 105 HB3 -0.89 -0.02 0.01 -0.04 1.41 0.47 3da6A1 LYS 106 H -0.69 0.53 0.10 -0.55 8.42 7.80 3da6A1 LYS 106 HA -0.52 0.05 0.49 -0.75 4.32 3.59 3da6A1 LYS 106 HB2 -0.12 0.10 0.23 -0.04 1.87 2.04 3da6A1 LYS 106 HB3 -0.11 -0.01 0.13 -0.04 1.79 1.77 3da6A1 LYS 106 HG2 0.08 -0.04 -0.07 -0.04 1.46 1.39 3da6A1 LYS 106 HG3 0.28 0.06 0.09 -0.04 1.46 1.84 3da6A1 LYS 106 HD2 0.18 0.12 0.00 -0.04 1.69 1.95 3da6A1 LYS 106 HD3 0.07 -0.04 -0.00 -0.04 1.68 1.67 3da6A1 LYS 106 HE2 0.06 -0.05 -0.08 -0.04 2.99 2.87 3da6A1 LYS 106 HE3 0.06 -0.03 -0.06 -0.04 2.99 2.91 3da6A1 ARG 107 H -0.17 0.29 -0.34 -0.55 8.46 7.69 3da6A1 ARG 107 HA -0.02 0.08 0.45 -0.75 4.34 4.10 3da6A1 ARG 107 HB2 -0.07 0.03 0.09 -0.04 1.90 1.91 3da6A1 ARG 107 HB3 -0.06 0.08 0.05 -0.04 1.80 1.83 3da6A1 ARG 107 HG2 0.00 -0.05 0.02 -0.04 1.67 1.59 3da6A1 ARG 107 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 3da6A1 ARG 107 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 3da6A1 ARG 107 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.09 3da6A1 ALA 108 H -0.08 0.51 -0.07 -0.55 8.40 8.22 3da6A1 ALA 108 HA 0.01 0.05 0.60 -0.75 4.34 4.24 3da6A1 ALA 108 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3da6A1 TYR 109 H 0.04 0.75 -0.08 -0.55 8.29 8.45 3da6A1 TYR 109 HA 0.08 -0.00 0.36 -0.75 4.56 4.25 3da6A1 TYR 109 HB2 0.12 0.03 0.07 -0.04 3.06 3.24 3da6A1 TYR 109 HB3 0.08 0.05 0.10 -0.04 2.98 3.17 3da6A1 TYR 109 HD2 0.24 0.00 -0.14 -0.04 7.15 7.21 3da6A1 TYR 109 HE2 0.10 0.06 -0.07 -0.04 6.85 6.90 3da6A1 ARG 110 H 0.12 0.66 -0.14 -0.55 8.46 8.54 3da6A1 ARG 110 HA -0.09 -0.02 0.39 -0.75 4.34 3.88 3da6A1 ARG 110 HB2 0.09 -0.04 0.12 -0.04 1.90 2.04 3da6A1 ARG 110 HB3 0.04 0.10 0.21 -0.04 1.80 2.10 3da6A1 ARG 110 HG2 0.01 0.01 -0.25 -0.04 1.67 1.39 3da6A1 ARG 110 HG3 -0.04 -0.05 -0.06 -0.04 1.67 1.48 3da6A1 ARG 110 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.14 3da6A1 ARG 110 HD3 0.04 -0.05 -0.08 -0.04 3.22 3.08 3da6A1 GLU 111 H 0.01 0.57 -0.26 -0.55 8.60 8.37 3da6A1 GLU 111 HA 0.07 0.02 0.29 -0.75 4.29 3.91 3da6A1 GLU 111 HB2 0.08 0.06 0.13 -0.04 2.09 2.32 3da6A1 GLU 111 HB3 0.25 -0.04 0.04 -0.04 1.99 2.19 3da6A1 GLU 111 HG2 0.20 -0.03 -0.08 -0.04 2.34 2.38 3da6A1 GLU 111 HG3 0.07 0.21 0.07 -0.04 2.34 2.65 3da6A1 LEU 112 H -0.03 0.72 -0.09 -0.55 8.37 8.42 3da6A1 LEU 112 HA 0.01 0.01 0.46 -0.75 4.35 4.07 3da6A1 LEU 112 HB2 -0.05 0.17 0.17 -0.04 1.64 1.89 3da6A1 LEU 112 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 3da6A1 LEU 112 HG 0.03 0.01 -0.00 -0.04 1.64 1.63 3da6A1 LEU 112 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 3da6A1 LEU 112 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 3da6A1 VAL 113 H -0.26 0.52 -0.15 -0.55 8.24 7.80 3da6A1 VAL 113 HA -0.17 0.03 0.48 -0.75 4.13 3.72 3da6A1 VAL 113 HB -0.29 0.13 0.13 -0.04 2.12 2.05 3da6A1 VAL 113 HG13 -0.13 -0.02 -0.09 -0.04 0.97 0.68 3da6A1 VAL 113 HG23 -0.70 0.03 0.00 -0.04 0.95 0.24 3da6A1 LEU 114 H -0.23 0.58 -0.11 -0.55 8.37 8.06 3da6A1 LEU 114 HA -0.29 0.02 0.49 -0.75 4.35 3.83 3da6A1 LEU 114 HB2 -0.68 0.06 0.06 -0.04 1.64 1.04 3da6A1 LEU 114 HB3 -1.30 -0.05 -0.12 -0.04 1.64 0.12 3da6A1 LEU 114 HG -0.25 0.07 0.02 -0.04 1.64 1.44 3da6A1 LEU 114 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.51 3da6A1 LEU 114 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.64 3da6A1 MET 115 H -0.10 0.36 -0.30 -0.55 8.47 7.88 3da6A1 MET 115 HA 0.14 0.03 0.24 -0.75 4.52 4.18 3da6A1 MET 115 HB2 0.10 0.09 0.12 -0.04 2.15 2.42 3da6A1 MET 115 HB3 0.08 -0.03 -0.07 -0.04 2.03 1.97 3da6A1 MET 115 HG2 0.17 -0.09 -0.15 -0.04 2.63 2.52 3da6A1 MET 115 HG3 0.52 0.02 -0.11 -0.04 2.56 2.95 3da6A1 MET 115 HE3 0.06 -0.03 -0.11 -0.04 2.10 1.98 3da6A1 LYS 116 H -0.05 0.24 -0.29 -0.55 8.42 7.77 3da6A1 LYS 116 HA 0.00 -0.03 0.25 -0.75 4.32 3.79 3da6A1 LYS 116 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.86 3da6A1 LYS 116 HB3 -0.05 0.13 0.20 -0.04 1.79 2.02 3da6A1 LYS 116 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 3da6A1 LYS 116 HG3 -0.02 -0.06 -0.07 -0.04 1.46 1.27 3da6A1 LYS 116 HD2 -0.07 0.10 0.15 -0.04 1.69 1.83 3da6A1 LYS 116 HD3 -0.03 -0.09 0.03 -0.04 1.68 1.55 3da6A1 LYS 116 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 3da6A1 LYS 116 HE3 -0.05 0.08 0.06 -0.04 2.99 3.04 3da6A1 CYS 117 H -0.07 0.20 -0.21 -0.55 8.50 7.87 3da6A1 CYS 117 HA -0.02 -0.09 0.31 -0.75 4.58 4.03 3da6A1 CYS 117 HB2 -0.12 0.21 0.21 -0.04 2.97 3.23 3da6A1 CYS 117 HB3 -0.06 -0.07 0.12 -0.04 2.97 2.91 3da6A1 VAL 118 H -0.05 0.04 0.09 -0.55 8.24 7.77 3da6A1 VAL 118 HA 0.13 -0.10 0.50 -0.75 4.13 3.91 3da6A1 VAL 118 HB -0.02 0.24 0.06 -0.04 2.12 2.36 3da6A1 VAL 118 HG13 0.29 -0.01 -0.20 -0.04 0.97 1.02 3da6A1 VAL 118 HG23 0.07 -0.05 0.01 -0.04 0.95 0.95 3da6A1 ASN 119 H 0.53 0.04 -0.03 -0.55 8.53 8.52 3da6A1 ASN 119 HA 0.10 0.09 0.57 -0.75 4.76 4.77 3da6A1 ASN 119 HB2 0.07 0.33 -0.00 -0.04 2.88 3.24 3da6A1 ASN 119 HB3 0.11 -0.07 -0.04 -0.04 2.79 2.75 3da6A1 ASN 119 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.91 3da6A1 ASN 119 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 3da6A1 HIS 120 H 0.06 0.52 0.15 -0.55 8.41 8.59 3da6A1 HIS 120 HA -0.22 0.11 0.70 -0.75 4.63 4.46 3da6A1 HIS 120 HB2 -1.35 0.12 -0.25 -0.04 3.26 1.75 3da6A1 HIS 120 HB3 -0.24 -0.01 -0.05 -0.04 3.20 2.86 3da6A1 HIS 120 HD2 -0.53 0.09 0.09 -0.04 6.97 6.57 3da6A1 HIS 120 HE1 -0.16 0.04 -0.06 -0.04 7.75 7.52 3da6A1 LYS 121 H -0.64 0.16 0.16 -0.55 8.42 7.55 3da6A1 LYS 121 HA -0.07 0.15 0.23 -0.75 4.32 3.86 3da6A1 LYS 121 HB2 -0.08 0.02 0.11 -0.04 1.87 1.87 3da6A1 LYS 121 HB3 -0.15 0.01 0.11 -0.04 1.79 1.72 3da6A1 LYS 121 HG2 -0.45 -0.07 0.12 -0.04 1.46 1.02 3da6A1 LYS 121 HG3 -0.13 0.06 -0.13 -0.04 1.46 1.22 3da6A1 LYS 121 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 3da6A1 LYS 121 HD3 -0.11 0.00 0.03 -0.04 1.68 1.56 3da6A1 LYS 121 HE2 -0.14 -0.01 0.03 -0.04 2.99 2.83 3da6A1 LYS 121 HE3 -0.07 0.01 0.01 -0.04 2.99 2.89 3da6A1 ASN 122 H 0.42 0.00 -0.27 -0.55 8.53 8.13 3da6A1 ASN 122 HA -0.01 0.47 1.00 -0.75 4.76 5.47 3da6A1 ASN 122 HB2 0.08 -0.06 0.02 -0.04 2.88 2.88 3da6A1 ASN 122 HB3 -0.06 -0.03 0.12 -0.04 2.79 2.78 3da6A1 ASN 122 HD21 -0.10 -0.09 0.01 -0.04 7.03 6.81 3da6A1 ASN 122 HD22 -0.08 0.62 0.15 -0.04 7.74 8.39 3da6A1 ILE 123 H 0.08 0.47 -0.28 -0.55 8.25 7.97 3da6A1 ILE 123 HA -0.01 0.13 0.95 -0.75 4.18 4.50 3da6A1 ILE 123 HB 0.14 0.04 0.02 -0.04 1.89 2.05 3da6A1 ILE 123 HG12 0.01 -0.20 -0.26 -0.04 1.49 1.01 3da6A1 ILE 123 HG13 0.20 0.01 -0.07 -0.04 1.21 1.30 3da6A1 ILE 123 HG23 0.18 0.08 -0.12 -0.04 0.93 1.02 3da6A1 ILE 123 HD13 0.01 0.05 -0.05 -0.04 0.88 0.84 3da6A1 ILE 124 H -0.07 0.33 0.21 -0.55 8.25 8.17 3da6A1 ILE 124 HA -0.00 -0.06 0.21 -0.75 4.18 3.58 3da6A1 ILE 124 HB -0.07 -0.04 0.07 -0.04 1.89 1.81 3da6A1 ILE 124 HG12 0.02 0.00 -0.32 -0.04 1.49 1.15 3da6A1 ILE 124 HG13 -0.01 -0.05 -0.06 -0.04 1.21 1.05 3da6A1 ILE 124 HG23 -0.12 0.04 -0.06 -0.04 0.93 0.75 3da6A1 ILE 124 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 3da6A1 SER 125 H 0.03 0.11 0.18 -0.55 8.46 8.24 3da6A1 SER 125 HA 0.08 0.21 0.40 -0.75 4.49 4.42 3da6A1 SER 125 HB2 0.04 0.11 -0.05 -0.04 3.95 4.01 3da6A1 SER 125 HB3 0.05 0.11 0.10 -0.04 3.93 4.15 3da6A1 LEU 126 H 0.06 0.22 0.04 -0.55 8.37 8.15 3da6A1 LEU 126 HA 0.04 0.14 0.72 -0.75 4.35 4.51 3da6A1 LEU 126 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 3da6A1 LEU 126 HB3 0.05 0.05 0.08 -0.04 1.64 1.78 3da6A1 LEU 126 HG 0.07 0.01 -0.08 -0.04 1.64 1.60 3da6A1 LEU 126 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 3da6A1 LEU 126 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.66 3da6A1 LEU 127 H 0.06 0.72 0.45 -0.55 8.37 9.05 3da6A1 LEU 127 HA 0.06 0.16 0.79 -0.75 4.35 4.60 3da6A1 LEU 127 HB2 0.09 -0.04 -0.08 -0.04 1.64 1.57 3da6A1 LEU 127 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 3da6A1 LEU 127 HG 0.04 0.02 -0.04 -0.04 1.64 1.63 3da6A1 LEU 127 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.72 3da6A1 LEU 127 HD23 0.04 0.02 -0.03 -0.04 0.89 0.87 3da6A1 ASN 128 H 0.09 0.35 0.21 -0.55 8.53 8.63 3da6A1 ASN 128 HA 0.14 0.15 0.65 -0.75 4.76 4.95 3da6A1 ASN 128 HB2 0.22 0.00 -0.55 -0.04 2.88 2.52 3da6A1 ASN 128 HB3 0.33 -0.10 -0.12 -0.04 2.79 2.87 3da6A1 ASN 128 HD21 0.12 -0.02 -0.04 -0.04 7.03 7.05 3da6A1 ASN 128 HD22 0.29 -0.08 -0.10 -0.04 7.74 7.81 3da6A1 VAL 129 H 0.17 0.37 0.19 -0.55 8.24 8.42 3da6A1 VAL 129 HA 0.04 0.26 0.67 -0.75 4.13 4.34 3da6A1 VAL 129 HB 0.07 0.09 0.14 -0.04 2.12 2.38 3da6A1 VAL 129 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.91 3da6A1 VAL 129 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 3da6A1 PHE 130 H -0.20 0.51 0.31 -0.55 8.34 8.41 3da6A1 PHE 130 HA 0.14 0.22 0.54 -0.75 4.62 4.76 3da6A1 PHE 130 HB2 0.28 0.04 0.09 -0.04 3.15 3.52 3da6A1 PHE 130 HB3 0.18 0.07 -0.13 -0.04 3.06 3.15 3da6A1 PHE 130 HD2 0.24 0.00 -0.37 -0.04 7.28 7.11 3da6A1 PHE 130 HE2 -0.15 0.10 -0.09 -0.04 7.38 7.20 3da6A1 PHE 130 HZ -0.11 0.01 -0.07 -0.04 7.32 7.12 3da6A1 THR 131 H 0.35 0.32 0.20 -0.55 8.28 8.60 3da6A1 THR 131 HA 0.32 0.17 0.60 -0.75 4.39 4.72 3da6A1 THR 131 HB 0.41 0.13 0.24 -0.04 4.32 5.05 3da6A1 THR 131 HG23 0.23 0.03 0.00 -0.04 1.22 1.43 3da6A1 PRO 132 HA -1.37 0.16 0.63 -0.51 4.44 3.35 3da6A1 PRO 132 HB2 -0.35 -0.01 -0.12 -0.04 2.28 1.76 3da6A1 PRO 132 HB3 -1.12 -0.01 -0.08 -0.04 2.02 0.77 3da6A1 PRO 132 HG2 -0.02 -0.01 -0.00 -0.04 2.03 1.96 3da6A1 PRO 132 HG3 -0.15 0.24 -0.03 -0.04 2.03 2.05 3da6A1 PRO 132 HD2 0.13 0.02 0.19 -0.04 3.68 3.98 3da6A1 PRO 132 HD3 0.35 0.17 0.10 -0.04 3.65 4.23 3da6A1 GLN 133 H 0.09 0.06 -0.21 -0.55 8.47 7.87 3da6A1 GLN 133 HA 0.01 0.11 0.65 -0.75 4.36 4.38 3da6A1 GLN 133 HB2 0.25 -0.03 -0.06 -0.04 2.15 2.27 3da6A1 GLN 133 HB3 0.10 -0.09 -0.19 -0.04 2.02 1.81 3da6A1 GLN 133 HG2 0.05 0.35 -0.07 -0.04 2.40 2.69 3da6A1 GLN 133 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 3da6A1 GLN 133 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 3da6A1 GLN 133 HE22 -0.01 0.07 -0.11 -0.04 7.69 7.60 3da6A1 LYS 134 H 0.06 0.04 0.14 -0.55 8.42 8.11 3da6A1 LYS 134 HA 0.12 0.25 0.32 -0.75 4.32 4.25 3da6A1 LYS 134 HB2 0.06 -0.03 -0.01 -0.04 1.87 1.85 3da6A1 LYS 134 HB3 0.08 0.05 0.04 -0.04 1.79 1.92 3da6A1 LYS 134 HG2 0.04 -0.03 0.08 -0.04 1.46 1.51 3da6A1 LYS 134 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 3da6A1 LYS 134 HD2 0.08 0.02 -0.02 -0.04 1.69 1.74 3da6A1 LYS 134 HD3 0.05 0.06 0.02 -0.04 1.68 1.77 3da6A1 LYS 134 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 3da6A1 LYS 134 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 3da6A1 THR 135 H 0.05 0.04 0.05 -0.55 8.28 7.86 3da6A1 THR 135 HA 0.04 0.37 1.02 -0.75 4.39 5.07 3da6A1 THR 135 HB -0.04 0.01 0.11 -0.04 4.32 4.36 3da6A1 THR 135 HG23 0.02 0.05 -0.14 -0.04 1.22 1.10 3da6A1 LEU 136 H -0.26 0.24 0.12 -0.55 8.37 7.93 3da6A1 LEU 136 HA -1.13 0.14 0.37 -0.75 4.35 2.98 3da6A1 LEU 136 HB2 -0.54 0.08 0.10 -0.04 1.64 1.23 3da6A1 LEU 136 HB3 -0.23 -0.03 0.12 -0.04 1.64 1.45 3da6A1 LEU 136 HG -0.21 0.01 -0.24 -0.04 1.64 1.16 3da6A1 LEU 136 HD13 -0.30 0.00 -0.08 -0.04 0.93 0.51 3da6A1 LEU 136 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 3da6A1 GLU 137 H -0.12 0.04 -0.23 -0.55 8.60 7.74 3da6A1 GLU 137 HA -0.09 0.11 0.13 -0.75 4.29 3.69 3da6A1 GLU 137 HB2 -0.04 0.02 -0.05 -0.04 2.09 1.99 3da6A1 GLU 137 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 3da6A1 GLU 137 HG2 -0.06 -0.08 0.05 -0.04 2.34 2.20 3da6A1 GLU 137 HG3 -0.04 0.06 0.01 -0.04 2.34 2.32 3da6A1 GLU 138 H -0.05 -0.09 -0.38 -0.55 8.60 7.53 3da6A1 GLU 138 HA -0.00 0.15 0.52 -0.75 4.29 4.21 3da6A1 GLU 138 HB2 0.02 -0.13 0.07 -0.04 2.09 2.02 3da6A1 GLU 138 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 3da6A1 GLU 138 HG2 0.00 0.08 -0.05 -0.04 2.34 2.33 3da6A1 GLU 138 HG3 -0.00 -0.09 -0.02 -0.04 2.34 2.18 3da6A1 PHE 139 H 0.01 0.22 -0.52 -0.55 8.34 7.50 3da6A1 PHE 139 HA 0.03 -0.15 0.17 -0.75 4.62 3.90 3da6A1 PHE 139 HB2 -0.32 -0.01 0.00 -0.04 3.15 2.78 3da6A1 PHE 139 HB3 -0.27 0.19 0.14 -0.04 3.06 3.08 3da6A1 PHE 139 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.15 3da6A1 PHE 139 HE2 0.26 0.06 -0.16 -0.04 7.38 7.49 3da6A1 PHE 139 HZ 0.23 -0.00 -0.27 -0.04 7.32 7.23 3da6A1 GLN 140 H -0.03 -0.01 0.22 -0.55 8.47 8.10 3da6A1 GLN 140 HA -0.03 0.18 0.76 -0.75 4.36 4.52 3da6A1 GLN 140 HB2 -0.07 -0.04 0.17 -0.04 2.15 2.17 3da6A1 GLN 140 HB3 -0.11 -0.05 0.08 -0.04 2.02 1.89 3da6A1 GLN 140 HG2 0.01 0.17 -0.20 -0.04 2.40 2.34 3da6A1 GLN 140 HG3 -0.01 0.05 0.03 -0.04 2.39 2.41 3da6A1 GLN 140 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.88 3da6A1 GLN 140 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 3da6A1 ASP 141 H -0.13 0.09 0.25 -0.55 8.40 8.06 3da6A1 ASP 141 HA -0.32 0.28 1.01 -0.75 4.63 4.85 3da6A1 ASP 141 HB2 -0.03 -0.06 0.11 -0.04 2.71 2.69 3da6A1 ASP 141 HB3 -0.42 0.13 0.02 -0.04 2.70 2.39 3da6A1 VAL 142 H -0.27 0.44 0.36 -0.55 8.24 8.22 3da6A1 VAL 142 HA 0.06 0.23 0.84 -0.75 4.13 4.50 3da6A1 VAL 142 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 3da6A1 VAL 142 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 3da6A1 VAL 142 HG23 0.28 -0.01 -0.14 -0.04 0.95 1.03 3da6A1 TYR 143 H -0.21 0.74 0.40 -0.55 8.29 8.67 3da6A1 TYR 143 HA -0.28 0.36 1.09 -0.75 4.56 4.98 3da6A1 TYR 143 HB2 -1.97 -0.06 0.09 -0.04 3.06 1.08 3da6A1 TYR 143 HB3 -0.58 -0.01 -0.15 -0.04 2.98 2.20 3da6A1 TYR 143 HD2 -0.26 0.06 -0.18 -0.04 7.15 6.73 3da6A1 TYR 143 HE2 -0.52 -0.05 -0.06 -0.04 6.85 6.17 3da6A1 LEU 144 H -0.09 0.71 0.34 -0.55 8.37 8.78 3da6A1 LEU 144 HA -0.02 0.21 0.87 -0.75 4.35 4.65 3da6A1 LEU 144 HB2 -0.02 -0.09 0.13 -0.04 1.64 1.62 3da6A1 LEU 144 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 3da6A1 LEU 144 HG -0.08 -0.00 -0.11 -0.04 1.64 1.40 3da6A1 LEU 144 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 3da6A1 LEU 144 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.72 3da6A1 VAL 145 H 0.04 0.66 0.37 -0.55 8.24 8.76 3da6A1 VAL 145 HA -0.01 0.35 1.14 -0.75 4.13 4.85 3da6A1 VAL 145 HB 0.11 -0.09 0.11 -0.04 2.12 2.21 3da6A1 VAL 145 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 3da6A1 VAL 145 HG23 0.05 0.00 -0.27 -0.04 0.95 0.68 3da6A1 MET 146 H 0.00 0.71 0.35 -0.55 8.47 8.98 3da6A1 MET 146 HA 0.03 0.09 0.76 -0.75 4.52 4.65 3da6A1 MET 146 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 3da6A1 MET 146 HB3 0.01 0.03 -0.06 -0.04 2.03 1.96 3da6A1 MET 146 HG2 0.00 -0.02 -0.09 -0.04 2.63 2.48 3da6A1 MET 146 HG3 0.00 0.05 -0.30 -0.04 2.56 2.27 3da6A1 MET 146 HE3 -0.01 0.03 -0.08 -0.04 2.10 2.01 3da6A1 GLU 147 H 0.02 0.19 0.14 -0.55 8.60 8.41 3da6A1 GLU 147 HA 0.03 0.12 0.49 -0.75 4.29 4.17 3da6A1 GLU 147 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 3da6A1 GLU 147 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 3da6A1 GLU 147 HG2 0.01 0.00 -0.56 -0.04 2.34 1.75 3da6A1 GLU 147 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 3da6A1 LEU 148 H 0.03 0.41 0.12 -0.55 8.37 8.38 3da6A1 LEU 148 HA 0.01 0.01 0.18 -0.75 4.35 3.80 3da6A1 LEU 148 HB2 0.03 -0.06 -0.36 -0.04 1.64 1.21 3da6A1 LEU 148 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 3da6A1 LEU 148 HG 0.01 0.23 -0.18 -0.04 1.64 1.67 3da6A1 LEU 148 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 3da6A1 LEU 148 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3da6A1 MET 149 H -0.00 0.09 0.09 -0.55 8.47 8.10 3da6A1 MET 149 HA 0.00 0.21 0.87 -0.75 4.52 4.85 3da6A1 MET 149 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.02 3da6A1 MET 149 HB3 -0.01 0.01 -0.02 -0.04 2.03 1.96 3da6A1 MET 149 HG2 -0.00 0.16 -0.34 -0.04 2.63 2.40 3da6A1 MET 149 HG3 -0.02 -0.01 -0.18 -0.04 2.56 2.31 3da6A1 MET 149 HE3 -0.02 -0.02 -0.40 -0.04 2.10 1.61 3da6A1 ASP 150 H -0.00 0.48 0.31 -0.55 8.40 8.64 3da6A1 ASP 150 HA 0.00 0.23 0.81 -0.75 4.63 4.92 3da6A1 ASP 150 HB2 -0.00 0.06 0.08 -0.04 2.71 2.80 3da6A1 ASP 150 HB3 0.00 0.01 0.00 -0.04 2.70 2.68 3da6A1 ALA 151 H -0.01 0.32 0.22 -0.55 8.40 8.38 3da6A1 ALA 151 HA -0.01 0.06 0.60 -0.75 4.34 4.24 3da6A1 ALA 151 HB3 -0.01 0.03 -0.09 -0.04 1.41 1.30 3da6A1 ASN 152 H -0.01 0.07 0.18 -0.55 8.53 8.22 3da6A1 ASN 152 HA -0.03 0.31 1.18 -0.75 4.76 5.46 3da6A1 ASN 152 HB2 -0.03 0.25 0.30 -0.04 2.88 3.36 3da6A1 ASN 152 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 3da6A1 ASN 152 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 3da6A1 ASN 152 HD22 -0.02 0.21 0.15 -0.04 7.74 8.04 3da6A1 LEU 153 H -0.05 0.60 0.35 -0.55 8.37 8.73 3da6A1 LEU 153 HA -0.03 0.09 0.36 -0.75 4.35 4.01 3da6A1 LEU 153 HB2 -0.07 0.17 0.09 -0.04 1.64 1.80 3da6A1 LEU 153 HB3 -0.08 -0.08 0.12 -0.04 1.64 1.55 3da6A1 LEU 153 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 3da6A1 LEU 153 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 3da6A1 LEU 153 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.64 3da6A1 CYS 154 H -0.02 0.11 -0.18 -0.55 8.50 7.86 3da6A1 CYS 154 HA 0.01 0.11 0.38 -0.75 4.58 4.33 3da6A1 CYS 154 HB2 0.00 -0.05 -0.00 -0.04 2.97 2.88 3da6A1 CYS 154 HB3 0.02 0.09 -0.03 -0.04 2.97 3.01 3da6A1 GLN 155 H -0.00 0.08 -0.39 -0.55 8.47 7.61 3da6A1 GLN 155 HA 0.01 0.12 0.45 -0.75 4.36 4.19 3da6A1 GLN 155 HB2 -0.00 0.12 0.07 -0.04 2.15 2.29 3da6A1 GLN 155 HB3 -0.00 0.05 0.00 -0.04 2.02 2.03 3da6A1 GLN 155 HG2 0.00 0.06 0.00 -0.04 2.40 2.42 3da6A1 GLN 155 HG3 -0.00 -0.12 0.00 -0.04 2.39 2.23 3da6A1 GLN 155 HE21 -0.00 0.08 0.09 -0.04 6.97 7.10 3da6A1 GLN 155 HE22 -0.00 0.04 0.03 -0.04 7.69 7.72 3da6A1 VAL 156 H -0.00 0.25 -0.08 -0.55 8.24 7.86 3da6A1 VAL 156 HA 0.01 0.03 0.45 -0.75 4.13 3.87 3da6A1 VAL 156 HB -0.01 0.02 0.07 -0.04 2.12 2.16 3da6A1 VAL 156 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 3da6A1 VAL 156 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 3da6A1 ILE 157 H 0.02 0.45 -0.30 -0.55 8.25 7.86 3da6A1 ILE 157 HA 0.05 0.06 0.42 -0.75 4.18 3.96 3da6A1 ILE 157 HB 0.03 0.05 0.06 -0.04 1.89 1.98 3da6A1 ILE 157 HG12 0.00 0.02 -0.19 -0.04 1.49 1.29 3da6A1 ILE 157 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.09 3da6A1 ILE 157 HG23 0.06 0.02 -0.29 -0.04 0.93 0.67 3da6A1 ILE 157 HD13 0.00 -0.06 -0.16 -0.04 0.88 0.62 3da6A1 GLN 158 H 0.04 0.16 -0.27 -0.55 8.47 7.86 3da6A1 GLN 158 HA 0.04 0.10 0.50 -0.75 4.36 4.24 3da6A1 GLN 158 HB2 0.00 0.09 0.12 -0.04 2.15 2.32 3da6A1 GLN 158 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 3da6A1 GLN 158 HG2 0.01 0.00 0.05 -0.04 2.40 2.43 3da6A1 GLN 158 HG3 0.03 0.20 0.12 -0.04 2.39 2.69 3da6A1 GLN 158 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.84 3da6A1 GLN 158 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 3da6A1 MET 159 H 0.04 0.23 -0.48 -0.55 8.47 7.72 3da6A1 MET 159 HA -0.05 -0.02 0.45 -0.75 4.52 4.16 3da6A1 MET 159 HB2 0.03 0.11 -0.05 -0.04 2.15 2.19 3da6A1 MET 159 HB3 0.00 -0.06 0.07 -0.04 2.03 2.00 3da6A1 MET 159 HG2 -0.00 -0.09 -0.03 -0.04 2.63 2.47 3da6A1 MET 159 HG3 0.01 0.21 0.08 -0.04 2.56 2.81 3da6A1 MET 159 HE3 0.00 -0.02 -0.14 -0.04 2.10 1.90 3da6A1 GLU 160 H -0.04 0.01 0.16 -0.55 8.60 8.19 3da6A1 GLU 160 HA 0.11 0.27 0.84 -0.75 4.29 4.77 3da6A1 GLU 160 HB2 -0.00 -0.11 0.14 -0.04 2.09 2.07 3da6A1 GLU 160 HB3 0.02 -0.05 -0.06 -0.04 1.99 1.86 3da6A1 GLU 160 HG2 0.02 0.18 0.08 -0.04 2.34 2.58 3da6A1 GLU 160 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.28 3da6A1 LEU 161 H 0.06 0.39 0.16 -0.55 8.37 8.43 3da6A1 LEU 161 HA 0.04 0.09 0.93 -0.75 4.35 4.66 3da6A1 LEU 161 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 3da6A1 LEU 161 HB3 0.06 -0.08 -0.04 -0.04 1.64 1.53 3da6A1 LEU 161 HG 0.05 0.23 -0.21 -0.04 1.64 1.67 3da6A1 LEU 161 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 3da6A1 LEU 161 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 3da6A1 ASP 162 H 0.05 0.09 0.15 -0.55 8.40 8.14 3da6A1 ASP 162 HA -0.01 0.19 0.57 -0.75 4.63 4.63 3da6A1 ASP 162 HB2 0.12 -0.16 0.19 -0.04 2.71 2.82 3da6A1 ASP 162 HB3 0.07 0.11 0.14 -0.04 2.70 2.98 3da6A1 HIS 163 H 0.20 0.14 0.19 -0.55 8.41 8.39 3da6A1 HIS 163 HA 0.25 0.19 0.40 -0.75 4.63 4.71 3da6A1 HIS 163 HB2 0.21 -0.08 0.14 -0.04 3.26 3.49 3da6A1 HIS 163 HB3 0.18 0.06 0.04 -0.04 3.20 3.44 3da6A1 HIS 163 HD2 0.15 -0.14 0.07 -0.04 6.97 7.01 3da6A1 HIS 163 HE1 0.21 0.07 -0.09 -0.04 7.75 7.90 3da6A1 GLU 164 H 0.25 0.02 -0.12 -0.55 8.60 8.20 3da6A1 GLU 164 HA 0.40 0.13 0.27 -0.75 4.29 4.33 3da6A1 GLU 164 HB2 0.37 0.09 -0.02 -0.04 2.09 2.49 3da6A1 GLU 164 HB3 0.25 0.03 0.05 -0.04 1.99 2.28 3da6A1 GLU 164 HG2 0.16 -0.05 0.06 -0.04 2.34 2.47 3da6A1 GLU 164 HG3 0.16 -0.15 0.04 -0.04 2.34 2.35 3da6A1 ARG 165 H 0.15 0.01 -0.39 -0.55 8.46 7.68 3da6A1 ARG 165 HA 0.08 0.12 0.40 -0.75 4.34 4.19 3da6A1 ARG 165 HB2 0.08 -0.07 0.09 -0.04 1.90 1.95 3da6A1 ARG 165 HB3 0.05 0.08 0.01 -0.04 1.80 1.90 3da6A1 ARG 165 HG2 0.05 0.07 -0.08 -0.04 1.67 1.68 3da6A1 ARG 165 HG3 0.08 -0.11 -0.08 -0.04 1.67 1.52 3da6A1 ARG 165 HD2 0.04 0.05 -0.01 -0.04 3.22 3.25 3da6A1 ARG 165 HD3 0.03 0.05 -0.05 -0.04 3.22 3.22 3da6A1 MET 166 H 0.14 0.51 -0.12 -0.55 8.47 8.45 3da6A1 MET 166 HA 0.08 0.04 0.30 -0.75 4.52 4.18 3da6A1 MET 166 HB2 0.11 0.08 -0.01 -0.04 2.15 2.29 3da6A1 MET 166 HB3 0.24 -0.01 0.10 -0.04 2.03 2.32 3da6A1 MET 166 HG2 0.44 -0.04 -0.20 -0.04 2.63 2.80 3da6A1 MET 166 HG3 0.17 -0.08 -0.14 -0.04 2.56 2.47 3da6A1 MET 166 HE3 0.03 0.02 -0.09 -0.04 2.10 2.02 3da6A1 SER 167 H 0.14 0.52 -0.01 -0.55 8.46 8.57 3da6A1 SER 167 HA 0.08 -0.02 0.51 -0.75 4.49 4.30 3da6A1 SER 167 HB2 0.02 0.10 0.06 -0.04 3.95 4.09 3da6A1 SER 167 HB3 -1.20 -0.06 0.10 -0.04 3.93 2.73 3da6A1 TYR 168 H 0.05 0.40 -0.37 -0.55 8.29 7.82 3da6A1 TYR 168 HA -0.93 0.05 0.70 -0.75 4.56 3.63 3da6A1 TYR 168 HB2 -1.65 0.02 0.12 -0.04 3.06 1.51 3da6A1 TYR 168 HB3 -0.51 0.05 0.14 -0.04 2.98 2.62 3da6A1 TYR 168 HD2 -1.02 0.00 0.01 -0.04 7.15 6.10 3da6A1 TYR 168 HE2 -0.13 0.02 -0.10 -0.04 6.85 6.60 3da6A1 LEU 169 H -0.10 0.68 0.07 -0.55 8.37 8.48 3da6A1 LEU 169 HA -0.28 0.05 0.62 -0.75 4.35 3.99 3da6A1 LEU 169 HB2 -0.04 0.14 0.12 -0.04 1.64 1.82 3da6A1 LEU 169 HB3 -0.08 -0.09 -0.07 -0.04 1.64 1.36 3da6A1 LEU 169 HG -0.04 0.21 0.07 -0.04 1.64 1.84 3da6A1 LEU 169 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3da6A1 LEU 169 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 3da6A1 LEU 170 H -0.01 0.54 -0.18 -0.55 8.37 8.17 3da6A1 LEU 170 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 3da6A1 LEU 170 HB2 0.13 0.11 0.09 -0.04 1.64 1.93 3da6A1 LEU 170 HB3 0.09 -0.06 -0.11 -0.04 1.64 1.53 3da6A1 LEU 170 HG 0.06 0.06 -0.02 -0.04 1.64 1.70 3da6A1 LEU 170 HD13 0.23 -0.01 -0.12 -0.04 0.93 0.98 3da6A1 LEU 170 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.79 3da6A1 TYR 171 H 0.07 0.62 -0.17 -0.55 8.29 8.26 3da6A1 TYR 171 HA 0.03 -0.01 0.52 -0.75 4.56 4.35 3da6A1 TYR 171 HB2 0.14 0.12 0.21 -0.04 3.06 3.49 3da6A1 TYR 171 HB3 -0.26 0.09 0.26 -0.04 2.98 3.03 3da6A1 TYR 171 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.10 3da6A1 TYR 171 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.77 3da6A1 GLN 172 H -0.27 0.52 -0.25 -0.55 8.47 7.92 3da6A1 GLN 172 HA -0.43 0.01 0.48 -0.75 4.36 3.66 3da6A1 GLN 172 HB2 -0.33 0.11 0.16 -0.04 2.15 2.05 3da6A1 GLN 172 HB3 -0.24 -0.03 0.06 -0.04 2.02 1.78 3da6A1 GLN 172 HG2 -0.31 -0.07 0.06 -0.04 2.40 2.04 3da6A1 GLN 172 HG3 -0.71 0.15 0.11 -0.04 2.39 1.90 3da6A1 GLN 172 HE21 -0.57 0.61 0.18 -0.04 6.97 7.15 3da6A1 GLN 172 HE22 -1.11 0.25 -0.15 -0.04 7.69 6.64 3da6A1 MET 173 H -0.17 0.61 -0.07 -0.55 8.47 8.29 3da6A1 MET 173 HA -0.14 0.01 0.46 -0.75 4.52 4.09 3da6A1 MET 173 HB2 -0.09 0.15 0.13 -0.04 2.15 2.30 3da6A1 MET 173 HB3 -0.10 -0.09 -0.07 -0.04 2.03 1.73 3da6A1 MET 173 HG2 -0.12 -0.08 -0.04 -0.04 2.63 2.36 3da6A1 MET 173 HG3 -0.12 0.19 0.02 -0.04 2.56 2.61 3da6A1 MET 173 HE3 -0.07 0.02 -0.30 -0.04 2.10 1.72 3da6A1 LEU 174 H -0.14 0.54 -0.34 -0.55 8.37 7.89 3da6A1 LEU 174 HA -0.09 -0.07 0.50 -0.75 4.35 3.94 3da6A1 LEU 174 HB2 -0.08 0.19 0.16 -0.04 1.64 1.87 3da6A1 LEU 174 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.50 3da6A1 LEU 174 HG -0.01 0.08 0.01 -0.04 1.64 1.67 3da6A1 LEU 174 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.79 3da6A1 LEU 174 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3da6A1 CYS 175 H -0.35 0.66 -0.03 -0.55 8.50 8.23 3da6A1 CYS 175 HA -0.20 -0.02 0.57 -0.75 4.58 4.18 3da6A1 CYS 175 HB2 -0.22 0.09 0.19 -0.04 2.97 2.99 3da6A1 CYS 175 HB3 -0.05 -0.08 0.06 -0.04 2.97 2.86 3da6A1 GLY 176 H -0.20 0.69 -0.09 -0.55 8.43 8.28 3da6A1 GLY 176 HA2 -0.42 -0.01 0.42 -0.51 4.01 3.48 3da6A1 GLY 176 HA3 -0.16 0.10 0.23 -0.51 4.01 3.68 3da6A1 ILE 177 H -0.17 0.64 -0.12 -0.55 8.25 8.05 3da6A1 ILE 177 HA -0.22 -0.00 0.62 -0.75 4.18 3.83 3da6A1 ILE 177 HB -0.16 0.09 0.16 -0.04 1.89 1.94 3da6A1 ILE 177 HG12 -0.10 -0.13 0.03 -0.04 1.49 1.25 3da6A1 ILE 177 HG13 -0.13 0.09 0.06 -0.04 1.21 1.20 3da6A1 ILE 177 HG23 -0.29 -0.05 -0.05 -0.04 0.93 0.51 3da6A1 ILE 177 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.61 3da6A1 LYS 178 H -0.18 0.72 -0.09 -0.55 8.42 8.32 3da6A1 LYS 178 HA -0.08 -0.10 0.40 -0.75 4.32 3.79 3da6A1 LYS 178 HB2 -0.05 0.02 0.12 -0.04 1.87 1.93 3da6A1 LYS 178 HB3 -0.09 0.13 0.23 -0.04 1.79 2.03 3da6A1 LYS 178 HG2 0.03 0.05 -0.07 -0.04 1.46 1.43 3da6A1 LYS 178 HG3 0.04 -0.10 0.03 -0.04 1.46 1.39 3da6A1 LYS 178 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.61 3da6A1 LYS 178 HD3 0.03 0.08 0.00 -0.04 1.68 1.75 3da6A1 LYS 178 HE2 0.11 -0.00 -0.00 -0.04 2.99 3.05 3da6A1 LYS 178 HE3 0.07 0.06 -0.00 -0.04 2.99 3.08 3da6A1 HIS 179 H -0.12 0.56 -0.07 -0.55 8.41 8.23 3da6A1 HIS 179 HA -0.08 -0.02 0.31 -0.75 4.63 4.10 3da6A1 HIS 179 HB2 -0.55 0.05 0.16 -0.04 3.26 2.88 3da6A1 HIS 179 HB3 -0.34 0.14 0.16 -0.04 3.20 3.12 3da6A1 HIS 179 HD2 0.02 0.03 -0.14 -0.04 6.97 6.84 3da6A1 HIS 179 HE1 0.08 0.06 0.04 -0.04 7.75 7.89 3da6A1 LEU 180 H -0.05 0.55 -0.05 -0.55 8.37 8.27 3da6A1 LEU 180 HA -0.04 0.02 0.62 -0.75 4.35 4.19 3da6A1 LEU 180 HB2 -0.01 0.05 0.18 -0.04 1.64 1.81 3da6A1 LEU 180 HB3 0.13 0.01 0.02 -0.04 1.64 1.76 3da6A1 LEU 180 HG 0.04 0.28 0.13 -0.04 1.64 2.05 3da6A1 LEU 180 HD13 0.18 -0.04 -0.03 -0.04 0.93 1.00 3da6A1 LEU 180 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.08 3da6A1 HIS 181 H -0.11 0.67 -0.01 -0.55 8.41 8.41 3da6A1 HIS 181 HA 0.03 0.09 0.38 -0.75 4.63 4.37 3da6A1 HIS 181 HB2 0.02 0.09 0.21 -0.04 3.26 3.55 3da6A1 HIS 181 HB3 0.03 -0.12 0.08 -0.04 3.20 3.15 3da6A1 HIS 181 HD2 0.06 0.42 0.15 -0.04 6.97 7.56 3da6A1 HIS 181 HE1 0.06 -0.08 -0.01 -0.04 7.75 7.68 3da6A1 SER 182 H 0.02 0.73 -0.04 -0.55 8.46 8.63 3da6A1 SER 182 HA 0.03 -0.06 0.35 -0.75 4.49 4.06 3da6A1 SER 182 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 3da6A1 SER 182 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 3da6A1 ALA 183 H -0.08 0.36 -0.49 -0.55 8.40 7.65 3da6A1 ALA 183 HA -0.06 0.13 0.71 -0.75 4.34 4.37 3da6A1 ALA 183 HB3 -0.14 -0.01 0.13 -0.04 1.41 1.34 3da6A1 GLY 184 H 0.02 0.48 -0.44 -0.55 8.43 7.95 3da6A1 GLY 184 HA2 0.03 -0.02 0.26 -0.51 4.01 3.77 3da6A1 GLY 184 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 3da6A1 ILE 185 H 0.06 0.83 -0.02 -0.55 8.25 8.58 3da6A1 ILE 185 HA 0.06 0.19 0.77 -0.75 4.18 4.44 3da6A1 ILE 185 HB 0.09 -0.06 0.09 -0.04 1.89 1.97 3da6A1 ILE 185 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.39 3da6A1 ILE 185 HG13 -0.03 0.08 -0.17 -0.04 1.21 1.05 3da6A1 ILE 185 HG23 0.13 -0.03 -0.21 -0.04 0.93 0.78 3da6A1 ILE 185 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 3da6A1 ILE 186 H 0.11 0.29 0.07 -0.55 8.25 8.18 3da6A1 ILE 186 HA 0.24 0.04 0.76 -0.75 4.18 4.47 3da6A1 ILE 186 HB 0.20 0.06 0.05 -0.04 1.89 2.16 3da6A1 ILE 186 HG12 -0.08 0.02 -0.23 -0.04 1.49 1.16 3da6A1 ILE 186 HG13 0.08 0.14 -0.25 -0.04 1.21 1.14 3da6A1 ILE 186 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 3da6A1 ILE 186 HD13 0.07 -0.03 -0.21 -0.04 0.88 0.67 3da6A1 HIS 187 H 0.29 0.07 0.05 -0.55 8.41 8.27 3da6A1 HIS 187 HA 0.09 0.36 0.10 -0.75 4.63 4.42 3da6A1 HIS 187 HB2 0.07 0.13 0.02 -0.04 3.26 3.45 3da6A1 HIS 187 HB3 0.06 -0.22 0.11 -0.04 3.20 3.11 3da6A1 HIS 187 HD2 -0.02 0.19 -0.10 -0.04 6.97 6.99 3da6A1 HIS 187 HE1 -0.01 0.28 -0.37 -0.04 7.75 7.60 3da6A1 ARG 188 H 0.19 0.04 0.01 -0.55 8.46 8.15 3da6A1 ARG 188 HA 0.04 -0.02 0.23 -0.75 4.34 3.84 3da6A1 ARG 188 HB2 -0.09 0.32 -0.04 -0.04 1.90 2.05 3da6A1 ARG 188 HB3 -0.12 -0.03 0.14 -0.04 1.80 1.74 3da6A1 ARG 188 HG2 -0.35 -0.10 -0.07 -0.04 1.67 1.12 3da6A1 ARG 188 HG3 -0.26 -0.02 -0.38 -0.04 1.67 0.97 3da6A1 ARG 188 HD2 -0.60 -0.04 -0.05 -0.04 3.22 2.49 3da6A1 ARG 188 HD3 -2.38 -0.05 -0.11 -0.04 3.22 0.65 3da6A1 ASP 189 H 0.69 0.07 -0.56 -0.55 8.40 8.05 3da6A1 ASP 189 HA 0.16 0.18 0.51 -0.75 4.63 4.73 3da6A1 ASP 189 HB2 0.09 0.03 -0.19 -0.04 2.71 2.60 3da6A1 ASP 189 HB3 0.16 -0.05 0.05 -0.04 2.70 2.82 3da6A1 LEU 190 H 0.03 0.08 -0.10 -0.55 8.37 7.83 3da6A1 LEU 190 HA -0.39 0.08 0.53 -0.75 4.35 3.82 3da6A1 LEU 190 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.54 3da6A1 LEU 190 HB3 -0.20 0.07 -0.24 -0.04 1.64 1.23 3da6A1 LEU 190 HG -1.00 -0.12 -0.06 -0.04 1.64 0.41 3da6A1 LEU 190 HD13 -0.11 0.01 -0.02 -0.04 0.93 0.76 3da6A1 LEU 190 HD23 -0.47 0.03 -0.06 -0.04 0.89 0.35 3da6A1 LYS 191 H -0.16 0.25 0.16 -0.55 8.42 8.12 3da6A1 LYS 191 HA -0.59 0.24 0.71 -0.75 4.32 3.93 3da6A1 LYS 191 HB2 -0.22 0.00 -0.03 -0.04 1.87 1.59 3da6A1 LYS 191 HB3 0.01 0.12 -0.59 -0.04 1.79 1.30 3da6A1 LYS 191 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.39 3da6A1 LYS 191 HG3 -0.06 -0.24 -0.14 -0.04 1.46 0.98 3da6A1 LYS 191 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 3da6A1 LYS 191 HD3 0.10 0.02 -0.05 -0.04 1.68 1.70 3da6A1 LYS 191 HE2 0.08 0.09 -0.11 -0.04 2.99 3.01 3da6A1 LYS 191 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3da6A1 PRO 192 HA -0.16 0.12 0.30 -0.51 4.44 4.19 3da6A1 PRO 192 HB2 -0.09 -0.03 -0.09 -0.04 2.28 2.03 3da6A1 PRO 192 HB3 -0.12 0.09 -0.08 -0.04 2.02 1.87 3da6A1 PRO 192 HG2 -0.18 0.11 -0.02 -0.04 2.03 1.89 3da6A1 PRO 192 HG3 -0.33 0.11 -0.02 -0.04 2.03 1.75 3da6A1 PRO 192 HD2 -0.61 0.09 0.11 -0.04 3.68 3.23 3da6A1 PRO 192 HD3 -1.49 0.20 0.15 -0.04 3.65 2.47 3da6A1 SER 193 H -0.09 0.14 -0.25 -0.55 8.46 7.71 3da6A1 SER 193 HA -0.03 -0.04 0.38 -0.75 4.49 4.05 3da6A1 SER 193 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 3da6A1 SER 193 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 3da6A1 ASN 194 H -0.07 0.19 -0.24 -0.55 8.53 7.86 3da6A1 ASN 194 HA -0.05 0.21 0.77 -0.75 4.76 4.94 3da6A1 ASN 194 HB2 -0.04 0.00 0.12 -0.04 2.88 2.92 3da6A1 ASN 194 HB3 -0.04 -0.13 0.17 -0.04 2.79 2.76 3da6A1 ASN 194 HD21 0.01 0.05 -0.03 -0.04 7.03 7.01 3da6A1 ASN 194 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 3da6A1 ILE 195 H -0.08 0.41 -0.35 -0.55 8.25 7.69 3da6A1 ILE 195 HA -0.08 0.31 1.20 -0.75 4.18 4.85 3da6A1 ILE 195 HB -0.10 -0.08 0.11 -0.04 1.89 1.78 3da6A1 ILE 195 HG12 -0.12 0.03 -0.06 -0.04 1.49 1.30 3da6A1 ILE 195 HG13 -0.13 -0.07 -0.42 -0.04 1.21 0.55 3da6A1 ILE 195 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.60 3da6A1 ILE 195 HD13 -0.15 -0.03 -0.22 -0.04 0.88 0.44 3da6A1 VAL 196 H -0.06 0.78 0.33 -0.55 8.24 8.74 3da6A1 VAL 196 HA -0.04 0.17 1.31 -0.75 4.13 4.81 3da6A1 VAL 196 HB -0.03 -0.03 0.00 -0.04 2.12 2.02 3da6A1 VAL 196 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.64 3da6A1 VAL 196 HG23 -0.04 0.00 -0.10 -0.04 0.95 0.77 3da6A1 VAL 197 H -0.03 0.69 0.39 -0.55 8.24 8.74 3da6A1 VAL 197 HA -0.04 0.37 1.22 -0.75 4.13 4.93 3da6A1 VAL 197 HB -0.03 0.11 -0.01 -0.04 2.12 2.15 3da6A1 VAL 197 HG13 -0.05 -0.01 -0.33 -0.04 0.97 0.54 3da6A1 VAL 197 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.70 3da6A1 LYS 198 H -0.02 0.75 0.29 -0.55 8.42 8.89 3da6A1 LYS 198 HA -0.00 0.10 1.02 -0.75 4.32 4.68 3da6A1 LYS 198 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 3da6A1 LYS 198 HB3 0.01 -0.17 0.16 -0.04 1.79 1.75 3da6A1 LYS 198 HG2 0.00 0.02 0.11 -0.04 1.46 1.56 3da6A1 LYS 198 HG3 -0.00 0.03 -0.08 -0.04 1.46 1.36 3da6A1 LYS 198 HD2 0.00 0.09 -0.05 -0.04 1.69 1.70 3da6A1 LYS 198 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 3da6A1 LYS 198 HE2 0.01 -0.09 0.03 -0.04 2.99 2.90 3da6A1 LYS 198 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 3da6A1 SER 199 H 0.01 0.19 0.15 -0.55 8.46 8.26 3da6A1 SER 199 HA 0.01 0.15 0.51 -0.75 4.49 4.41 3da6A1 SER 199 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 3da6A1 SER 199 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 3da6A1 ASP 200 H 0.01 0.05 -0.14 -0.55 8.40 7.77 3da6A1 ASP 200 HA 0.01 0.17 0.62 -0.75 4.63 4.68 3da6A1 ASP 200 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 3da6A1 ASP 200 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 3da6A1 CYS 201 H 0.02 0.34 -0.84 -0.55 8.50 7.47 3da6A1 CYS 201 HA 0.01 0.10 0.22 -0.75 4.58 4.16 3da6A1 CYS 201 HB2 0.05 -0.03 -0.39 -0.04 2.97 2.56 3da6A1 CYS 201 HB3 0.13 0.19 0.01 -0.04 2.97 3.26 3da6A1 THR 202 H 0.03 -0.11 -0.30 -0.55 8.28 7.34 3da6A1 THR 202 HA -0.04 0.15 0.62 -0.75 4.39 4.37 3da6A1 THR 202 HB -0.00 0.10 0.04 -0.04 4.32 4.41 3da6A1 THR 202 HG23 0.08 0.03 -0.10 -0.04 1.22 1.20 3da6A1 LEU 203 H -0.13 0.22 0.18 -0.55 8.37 8.10 3da6A1 LEU 203 HA -0.08 0.30 0.99 -0.75 4.35 4.80 3da6A1 LEU 203 HB2 -0.16 0.03 -0.12 -0.04 1.64 1.34 3da6A1 LEU 203 HB3 -0.20 -0.06 0.07 -0.04 1.64 1.42 3da6A1 LEU 203 HG -0.10 0.10 -0.07 -0.04 1.64 1.53 3da6A1 LEU 203 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 3da6A1 LEU 203 HD23 -0.13 -0.04 -0.36 -0.04 0.89 0.32 3da6A1 LYS 204 H -0.06 0.73 0.31 -0.55 8.42 8.84 3da6A1 LYS 204 HA -0.06 0.30 0.38 -0.75 4.32 4.19 3da6A1 LYS 204 HB2 -0.04 -0.12 -0.14 -0.04 1.87 1.53 3da6A1 LYS 204 HB3 -0.04 0.03 -0.34 -0.04 1.79 1.40 3da6A1 LYS 204 HG2 -0.02 0.34 -0.01 -0.04 1.46 1.72 3da6A1 LYS 204 HG3 -0.03 -0.15 -0.50 -0.04 1.46 0.73 3da6A1 LYS 204 HD2 -0.02 -0.10 -0.19 -0.04 1.69 1.35 3da6A1 LYS 204 HD3 -0.01 0.05 -0.24 -0.04 1.68 1.44 3da6A1 LYS 204 HE2 -0.02 -0.10 -0.14 -0.04 2.99 2.69 3da6A1 LYS 204 HE3 -0.01 -0.08 -0.08 -0.04 2.99 2.78 3da6A1 ILE 205 H -0.07 0.76 0.33 -0.55 8.25 8.72 3da6A1 ILE 205 HA -0.10 0.13 0.98 -0.75 4.18 4.44 3da6A1 ILE 205 HB -0.08 0.07 0.23 -0.04 1.89 2.06 3da6A1 ILE 205 HG12 -0.14 -0.06 0.00 -0.04 1.49 1.25 3da6A1 ILE 205 HG13 -0.11 -0.02 -0.06 -0.04 1.21 0.98 3da6A1 ILE 205 HG23 -0.11 -0.02 -0.04 -0.04 0.93 0.72 3da6A1 ILE 205 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.72 3da6A1 LEU 206 H -0.10 0.66 0.36 -0.55 8.37 8.75 3da6A1 LEU 206 HA -0.14 0.11 0.69 -0.75 4.35 4.25 3da6A1 LEU 206 HB2 -0.07 0.02 0.03 -0.04 1.64 1.58 3da6A1 LEU 206 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.55 3da6A1 LEU 206 HG -0.06 0.06 -0.22 -0.04 1.64 1.38 3da6A1 LEU 206 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 3da6A1 LEU 206 HD23 -0.05 0.01 -0.35 -0.04 0.89 0.46 3da6A1 ASP 207 H -0.14 0.11 0.05 -0.55 8.40 7.88 3da6A1 ASP 207 HA -0.37 0.27 0.66 -0.75 4.63 4.43 3da6A1 ASP 207 HB2 -0.08 -0.05 0.17 -0.04 2.71 2.71 3da6A1 ASP 207 HB3 -0.07 0.07 -0.05 -0.04 2.70 2.62 3da6A1 PHE 208 H -0.11 0.15 0.10 -0.55 8.34 7.93 3da6A1 PHE 208 HA -0.13 0.19 0.79 -0.75 4.62 4.71 3da6A1 PHE 208 HB2 -0.08 0.03 -0.07 -0.04 3.15 2.99 3da6A1 PHE 208 HB3 -0.07 0.03 0.03 -0.04 3.06 3.01 3da6A1 PHE 208 HD2 -0.01 -0.04 -0.10 -0.04 7.28 7.09 3da6A1 PHE 208 HE2 0.01 0.03 -0.15 -0.04 7.38 7.24 3da6A1 PHE 208 HZ 0.02 0.13 -0.21 -0.04 7.32 7.22 3da6A1 GLY 209 H -0.36 -0.07 -0.01 -0.55 8.43 7.44 3da6A1 GLY 209 HA2 -0.31 -0.05 0.18 -0.51 4.01 3.32 3da6A1 GLY 209 HA3 -0.62 0.16 0.29 -0.51 4.01 3.33 3da6A1 LEU 210 H -0.06 0.36 0.27 -0.55 8.37 8.39 3da6A1 LEU 210 HA -0.02 -0.03 0.55 -0.75 4.35 4.09 3da6A1 LEU 210 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 3da6A1 LEU 210 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 3da6A1 LEU 210 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 3da6A1 LEU 210 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 3da6A1 LEU 210 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 3da6A1 ALA 211 H 0.01 -0.02 0.09 -0.55 8.40 7.93 3da6A1 ALA 211 HA 0.03 0.32 0.86 -0.75 4.34 4.80 3da6A1 ALA 211 HB3 0.05 -0.04 0.07 -0.04 1.41 1.45 3da6A1 ARG 212 H 0.06 0.19 0.04 -0.55 8.46 8.20 3da6A1 ARG 212 HA 0.09 0.19 0.88 -0.75 4.34 4.74 3da6A1 ARG 212 HB2 0.06 0.02 0.16 -0.04 1.90 2.10 3da6A1 ARG 212 HB3 0.05 -0.01 0.14 -0.04 1.80 1.95 3da6A1 ARG 212 HG2 0.15 -0.02 0.05 -0.04 1.67 1.81 3da6A1 ARG 212 HG3 0.15 0.08 -0.10 -0.04 1.67 1.75 3da6A1 ARG 212 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 3da6A1 ARG 212 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3da6A1 THR 213 H 0.05 0.23 -0.38 -0.55 8.28 7.62 3da6A1 THR 213 HA 0.04 0.18 0.36 -0.75 4.39 4.21 3da6A1 THR 213 HB 0.05 0.12 -0.19 -0.04 4.32 4.26 3da6A1 THR 213 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 3da6A1 VAL 224 HA -0.04 -0.10 0.22 -0.75 4.13 3.45 3da6A1 VAL 224 HB -0.01 -0.02 -0.02 -0.04 2.12 2.02 3da6A1 VAL 224 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 3da6A1 VAL 224 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 3da6A1 VAL 225 H -0.07 0.05 0.10 -0.55 8.24 7.78 3da6A1 VAL 225 HA -0.04 0.11 0.54 -0.75 4.13 3.98 3da6A1 VAL 225 HB -0.06 -0.01 0.19 -0.04 2.12 2.20 3da6A1 VAL 225 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 3da6A1 VAL 225 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 3da6A1 THR 226 H -0.04 0.14 0.14 -0.55 8.28 7.97 3da6A1 THR 226 HA -0.35 0.10 0.68 -0.75 4.39 4.06 3da6A1 THR 226 HB -0.05 0.09 0.04 -0.04 4.32 4.35 3da6A1 THR 226 HG23 0.03 0.02 0.11 -0.04 1.22 1.34 3da6A1 ARG 227 H -0.55 0.22 0.14 -0.55 8.46 7.71 3da6A1 ARG 227 HA 0.03 0.18 0.73 -0.75 4.34 4.53 3da6A1 ARG 227 HB2 -0.16 0.05 -0.04 -0.04 1.90 1.71 3da6A1 ARG 227 HB3 0.18 -0.00 0.03 -0.04 1.80 1.96 3da6A1 ARG 227 HG2 -0.08 0.01 -0.15 -0.04 1.67 1.41 3da6A1 ARG 227 HG3 -0.17 0.07 -0.38 -0.04 1.67 1.14 3da6A1 ARG 227 HD2 -1.09 -0.03 -0.06 -0.04 3.22 2.00 3da6A1 ARG 227 HD3 -0.35 -0.00 -0.09 -0.04 3.22 2.74 3da6A1 TYR 228 H -0.62 0.04 -0.08 -0.55 8.29 7.08 3da6A1 TYR 228 HA 0.08 0.22 0.14 -0.75 4.56 4.25 3da6A1 TYR 228 HB2 -0.68 -0.02 -0.08 -0.04 3.06 2.24 3da6A1 TYR 228 HB3 -0.25 0.01 -0.07 -0.04 2.98 2.63 3da6A1 TYR 228 HD2 0.03 0.12 -0.03 -0.04 7.15 7.23 3da6A1 TYR 228 HE2 0.04 0.12 0.05 -0.04 6.85 7.02 3da6A1 TYR 229 H 0.26 0.03 -0.60 -0.55 8.29 7.43 3da6A1 TYR 229 HA 0.35 0.20 0.58 -0.75 4.56 4.94 3da6A1 TYR 229 HB2 0.14 0.06 -0.07 -0.04 3.06 3.15 3da6A1 TYR 229 HB3 0.15 0.02 0.14 -0.04 2.98 3.25 3da6A1 TYR 229 HD2 0.11 0.02 -0.16 -0.04 7.15 7.08 3da6A1 TYR 229 HE2 0.12 0.04 -0.14 -0.04 6.85 6.83 3da6A1 ARG 230 H 0.29 0.40 -0.18 -0.55 8.46 8.42 3da6A1 ARG 230 HA 0.21 0.05 0.52 -0.75 4.34 4.37 3da6A1 ARG 230 HB2 0.17 0.06 0.04 -0.04 1.90 2.14 3da6A1 ARG 230 HB3 0.07 -0.05 0.04 -0.04 1.80 1.82 3da6A1 ARG 230 HG2 0.16 0.04 0.01 -0.04 1.67 1.83 3da6A1 ARG 230 HG3 0.20 -0.07 -0.02 -0.04 1.67 1.74 3da6A1 ARG 230 HD2 0.26 -0.03 0.02 -0.04 3.22 3.43 3da6A1 ARG 230 HD3 0.20 -0.00 -0.03 -0.04 3.22 3.35 3da6A1 ALA 231 H 0.03 0.08 0.20 -0.55 8.40 8.17 3da6A1 ALA 231 HA -1.26 0.26 0.52 -0.75 4.34 3.11 3da6A1 ALA 231 HB3 -0.11 0.03 0.23 -0.04 1.41 1.52 3da6A1 PRO 232 HA -0.21 0.06 0.46 -0.51 4.44 4.24 3da6A1 PRO 232 HB2 -0.13 0.07 0.12 -0.04 2.28 2.30 3da6A1 PRO 232 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 3da6A1 PRO 232 HG2 -0.83 0.11 0.11 -0.04 2.03 1.38 3da6A1 PRO 232 HG3 -0.68 0.08 0.06 -0.04 2.03 1.45 3da6A1 PRO 232 HD2 -1.19 0.12 0.26 -0.04 3.68 2.83 3da6A1 PRO 232 HD3 -2.74 0.24 0.19 -0.04 3.65 1.30 3da6A1 GLU 233 H -0.16 0.14 -0.24 -0.55 8.60 7.79 3da6A1 GLU 233 HA -0.08 0.13 0.37 -0.75 4.29 3.96 3da6A1 GLU 233 HB2 0.04 0.20 0.10 -0.04 2.09 2.40 3da6A1 GLU 233 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 3da6A1 GLU 233 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.24 3da6A1 GLU 233 HG3 0.13 -0.01 0.11 -0.04 2.34 2.52 3da6A1 VAL 234 H -0.14 0.13 -0.20 -0.55 8.24 7.49 3da6A1 VAL 234 HA -0.09 0.05 0.66 -0.75 4.13 4.00 3da6A1 VAL 234 HB -0.10 0.11 0.07 -0.04 2.12 2.17 3da6A1 VAL 234 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 3da6A1 VAL 234 HG23 -0.11 0.01 0.07 -0.04 0.95 0.87 3da6A1 ILE 235 H -0.27 0.63 -0.06 -0.55 8.25 8.00 3da6A1 ILE 235 HA -1.22 -0.03 0.34 -0.75 4.18 2.52 3da6A1 ILE 235 HB -0.27 0.02 0.11 -0.04 1.89 1.71 3da6A1 ILE 235 HG12 -0.37 -0.09 -0.07 -0.04 1.49 0.91 3da6A1 ILE 235 HG13 -0.20 0.06 -0.27 -0.04 1.21 0.77 3da6A1 ILE 235 HG23 -0.26 -0.03 -0.08 -0.04 0.93 0.52 3da6A1 ILE 235 HD13 0.07 0.00 -0.16 -0.04 0.88 0.75 3da6A1 LEU 236 H -0.26 0.62 -0.29 -0.55 8.37 7.89 3da6A1 LEU 236 HA -0.26 0.14 0.38 -0.75 4.35 3.85 3da6A1 LEU 236 HB2 -0.25 0.04 -0.00 -0.04 1.64 1.39 3da6A1 LEU 236 HB3 -0.29 -0.09 0.08 -0.04 1.64 1.30 3da6A1 LEU 236 HG -0.49 -0.01 -0.02 -0.04 1.64 1.08 3da6A1 LEU 236 HD13 -0.47 -0.01 -0.10 -0.04 0.93 0.31 3da6A1 LEU 236 HD23 -0.89 -0.00 -0.13 -0.04 0.89 -0.18 3da6A1 GLY 237 H -0.14 0.31 -0.30 -0.55 8.43 7.75 3da6A1 GLY 237 HA2 -0.05 -0.02 0.34 -0.51 4.01 3.76 3da6A1 GLY 237 HA3 -0.07 -0.00 0.66 -0.51 4.01 4.09 3da6A1 MET 238 H -0.06 0.76 0.16 -0.55 8.47 8.79 3da6A1 MET 238 HA -0.09 0.16 -0.27 -0.75 4.52 3.57 3da6A1 MET 238 HB2 -0.04 -0.08 0.16 -0.04 2.15 2.15 3da6A1 MET 238 HB3 -0.09 0.03 0.06 -0.04 2.03 1.99 3da6A1 MET 238 HG2 -0.21 0.05 -0.11 -0.04 2.63 2.31 3da6A1 MET 238 HG3 -0.15 -0.06 -0.13 -0.04 2.56 2.17 3da6A1 MET 238 HE3 -0.32 0.03 -0.10 -0.04 2.10 1.67 3da6A1 GLY 239 H 0.04 0.02 -0.13 -0.55 8.43 7.81 3da6A1 GLY 239 HA2 -0.09 -0.02 0.40 -0.51 4.01 3.79 3da6A1 GLY 239 HA3 -0.06 0.24 0.73 -0.51 4.01 4.41 3da6A1 TYR 240 H -0.35 0.30 0.18 -0.55 8.29 7.87 3da6A1 TYR 240 HA -0.01 0.13 0.69 -0.75 4.56 4.62 3da6A1 TYR 240 HB2 0.00 -0.04 0.10 -0.04 3.06 3.08 3da6A1 TYR 240 HB3 -0.02 0.04 -0.25 -0.04 2.98 2.70 3da6A1 TYR 240 HD2 -0.01 0.02 -0.26 -0.04 7.15 6.85 3da6A1 TYR 240 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 3da6A1 LYS 241 H 0.16 0.10 0.11 -0.55 8.42 8.23 3da6A1 LYS 241 HA 0.01 0.27 0.60 -0.75 4.32 4.44 3da6A1 LYS 241 HB2 0.00 -0.10 0.22 -0.04 1.87 1.95 3da6A1 LYS 241 HB3 -0.01 0.16 -0.01 -0.04 1.79 1.89 3da6A1 LYS 241 HG2 0.06 0.03 -0.08 -0.04 1.46 1.43 3da6A1 LYS 241 HG3 0.06 -0.25 -0.10 -0.04 1.46 1.12 3da6A1 LYS 241 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 3da6A1 LYS 241 HD3 0.02 0.07 -0.05 -0.04 1.68 1.68 3da6A1 LYS 241 HE2 0.06 -0.01 -0.14 -0.04 2.99 2.86 3da6A1 LYS 241 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 3da6A1 GLU 242 H -0.03 0.22 0.17 -0.55 8.60 8.41 3da6A1 GLU 242 HA -0.33 0.12 0.34 -0.75 4.29 3.67 3da6A1 GLU 242 HB2 -0.07 -0.02 0.22 -0.04 2.09 2.18 3da6A1 GLU 242 HB3 -0.26 -0.02 0.09 -0.04 1.99 1.76 3da6A1 GLU 242 HG2 -0.19 0.04 0.07 -0.04 2.34 2.22 3da6A1 GLU 242 HG3 -0.64 0.07 0.07 -0.04 2.34 1.80 3da6A1 ASN 243 H 0.05 0.12 -0.16 -0.55 8.53 8.00 3da6A1 ASN 243 HA 0.14 0.01 0.25 -0.75 4.76 4.40 3da6A1 ASN 243 HB2 0.11 0.28 0.16 -0.04 2.88 3.39 3da6A1 ASN 243 HB3 0.09 -0.12 0.10 -0.04 2.79 2.82 3da6A1 ASN 243 HD21 0.09 0.49 0.16 -0.04 7.03 7.74 3da6A1 ASN 243 HD22 0.09 0.30 -0.11 -0.04 7.74 7.97 3da6A1 VAL 244 H 0.11 0.36 -0.47 -0.55 8.24 7.70 3da6A1 VAL 244 HA 0.12 0.09 0.74 -0.75 4.13 4.32 3da6A1 VAL 244 HB 0.11 0.04 0.16 -0.04 2.12 2.38 3da6A1 VAL 244 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.88 3da6A1 VAL 244 HG23 -0.06 -0.01 0.06 -0.04 0.95 0.90 3da6A1 ASP 245 H 0.16 0.49 0.06 -0.55 8.40 8.56 3da6A1 ASP 245 HA 0.15 0.09 0.65 -0.75 4.63 4.76 3da6A1 ASP 245 HB2 0.22 0.12 0.05 -0.04 2.71 3.06 3da6A1 ASP 245 HB3 0.09 0.01 0.09 -0.04 2.70 2.85 3da6A1 ILE 246 H 0.17 0.18 -0.20 -0.55 8.25 7.85 3da6A1 ILE 246 HA 0.09 0.01 0.51 -0.75 4.18 4.04 3da6A1 ILE 246 HB 0.15 0.24 0.14 -0.04 1.89 2.37 3da6A1 ILE 246 HG12 0.14 -0.18 -0.02 -0.04 1.49 1.39 3da6A1 ILE 246 HG13 0.10 0.19 -0.25 -0.04 1.21 1.21 3da6A1 ILE 246 HG23 0.09 0.06 -0.12 -0.04 0.93 0.92 3da6A1 ILE 246 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 3da6A1 TRP 247 H 0.32 0.21 -0.39 -0.55 7.97 7.56 3da6A1 TRP 247 HA 0.09 0.27 0.40 -0.75 4.62 4.62 3da6A1 TRP 247 HB2 0.07 0.08 0.16 -0.04 3.23 3.50 3da6A1 TRP 247 HB3 0.08 0.11 0.18 -0.04 3.23 3.56 3da6A1 TRP 247 HD1 0.13 0.14 -0.65 -0.04 7.22 6.79 3da6A1 TRP 247 HE1 0.08 0.11 -0.26 -0.04 10.20 10.09 3da6A1 TRP 247 HE3 0.05 0.15 0.02 -0.04 7.59 7.77 3da6A1 TRP 247 HZ2 -0.96 0.04 -0.09 -0.04 7.44 6.39 3da6A1 TRP 247 HZ3 -0.01 -0.06 -0.68 -0.04 7.13 6.34 3da6A1 TRP 247 HH2 -0.35 0.05 -0.15 -0.04 7.19 6.70 3da6A1 SER 248 H 0.30 0.13 -0.20 -0.55 8.46 8.14 3da6A1 SER 248 HA 0.28 0.15 0.52 -0.75 4.49 4.68 3da6A1 SER 248 HB2 0.10 -0.03 0.08 -0.04 3.95 4.07 3da6A1 SER 248 HB3 0.14 0.12 0.04 -0.04 3.93 4.20 3da6A1 VAL 249 H 0.06 0.39 -0.18 -0.55 8.24 7.96 3da6A1 VAL 249 HA -0.02 -0.01 0.49 -0.75 4.13 3.84 3da6A1 VAL 249 HB 0.02 0.12 0.09 -0.04 2.12 2.31 3da6A1 VAL 249 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3da6A1 VAL 249 HG23 -0.01 0.05 0.00 -0.04 0.95 0.96 3da6A1 GLY 250 H -0.05 0.50 -0.43 -0.55 8.43 7.90 3da6A1 GLY 250 HA2 -0.11 0.00 0.37 -0.51 4.01 3.76 3da6A1 GLY 250 HA3 -0.18 0.13 0.19 -0.51 4.01 3.64 3da6A1 CYS 251 H -0.13 0.46 -0.13 -0.55 8.50 8.15 3da6A1 CYS 251 HA -0.08 0.06 0.40 -0.75 4.58 4.20 3da6A1 CYS 251 HB2 0.33 0.08 0.10 -0.04 2.97 3.43 3da6A1 CYS 251 HB3 0.13 -0.11 -0.03 -0.04 2.97 2.92 3da6A1 ILE 252 H 0.07 0.43 -0.33 -0.55 8.25 7.86 3da6A1 ILE 252 HA 0.10 0.00 0.46 -0.75 4.18 3.99 3da6A1 ILE 252 HB -0.02 0.14 0.10 -0.04 1.89 2.07 3da6A1 ILE 252 HG12 -0.25 -0.11 -0.06 -0.04 1.49 1.03 3da6A1 ILE 252 HG13 0.02 0.15 -0.01 -0.04 1.21 1.33 3da6A1 ILE 252 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3da6A1 ILE 252 HD13 -0.16 -0.03 -0.25 -0.04 0.88 0.40 3da6A1 MET 253 H -0.04 0.73 -0.04 -0.55 8.47 8.58 3da6A1 MET 253 HA -0.03 -0.02 0.30 -0.75 4.52 4.01 3da6A1 MET 253 HB2 -0.05 0.07 0.10 -0.04 2.15 2.22 3da6A1 MET 253 HB3 -0.12 0.09 0.09 -0.04 2.03 2.05 3da6A1 MET 253 HG2 -0.12 0.02 -0.20 -0.04 2.63 2.28 3da6A1 MET 253 HG3 -0.01 -0.05 -0.01 -0.04 2.56 2.46 3da6A1 MET 253 HE3 -0.24 -0.01 -0.03 -0.04 2.10 1.77 3da6A1 GLY 254 H -0.09 0.57 -0.26 -0.55 8.43 8.10 3da6A1 GLY 254 HA2 -0.20 0.04 0.47 -0.51 4.01 3.81 3da6A1 GLY 254 HA3 -0.00 0.10 0.28 -0.51 4.01 3.88 3da6A1 GLU 255 H -0.01 0.44 -0.17 -0.55 8.60 8.31 3da6A1 GLU 255 HA -0.06 0.03 0.75 -0.75 4.29 4.26 3da6A1 GLU 255 HB2 -0.03 0.10 -0.07 -0.04 2.09 2.06 3da6A1 GLU 255 HB3 0.07 0.18 0.15 -0.04 1.99 2.36 3da6A1 GLU 255 HG2 0.04 0.05 -0.28 -0.04 2.34 2.11 3da6A1 GLU 255 HG3 0.02 -0.02 -0.35 -0.04 2.34 1.95 3da6A1 MET 256 H -0.06 0.48 -0.14 -0.55 8.47 8.20 3da6A1 MET 256 HA -0.13 0.14 0.62 -0.75 4.52 4.40 3da6A1 MET 256 HB2 -0.06 0.14 0.09 -0.04 2.15 2.27 3da6A1 MET 256 HB3 -0.05 -0.04 -0.01 -0.04 2.03 1.90 3da6A1 MET 256 HG2 -0.01 -0.02 -0.05 -0.04 2.63 2.50 3da6A1 MET 256 HG3 -0.03 0.05 -0.02 -0.04 2.56 2.51 3da6A1 MET 256 HE3 -0.02 -0.03 -0.14 -0.04 2.10 1.87 3da6A1 VAL 257 H -0.17 0.20 -0.35 -0.55 8.24 7.37 3da6A1 VAL 257 HA -0.33 0.09 0.59 -0.75 4.13 3.73 3da6A1 VAL 257 HB -0.07 0.09 0.22 -0.04 2.12 2.32 3da6A1 VAL 257 HG13 -0.49 -0.01 -0.09 -0.04 0.97 0.33 3da6A1 VAL 257 HG23 -0.12 0.06 0.01 -0.04 0.95 0.86 3da6A1 ARG 258 H -0.10 0.72 0.20 -0.55 8.46 8.72 3da6A1 ARG 258 HA -0.11 0.06 0.45 -0.75 4.34 4.00 3da6A1 ARG 258 HB2 -0.09 0.01 0.14 -0.04 1.90 1.92 3da6A1 ARG 258 HB3 -0.07 0.09 0.16 -0.04 1.80 1.94 3da6A1 ARG 258 HG2 -0.11 -0.09 -0.01 -0.04 1.67 1.41 3da6A1 ARG 258 HG3 -0.16 -0.02 0.10 -0.04 1.67 1.55 3da6A1 ARG 258 HD2 -0.21 0.06 -0.09 -0.04 3.22 2.94 3da6A1 ARG 258 HD3 -0.21 -0.07 -0.02 -0.04 3.22 2.88 3da6A1 HIS 259 H -0.32 0.32 -0.32 -0.55 8.41 7.54 3da6A1 HIS 259 HA -0.03 0.31 0.26 -0.75 4.63 4.43 3da6A1 HIS 259 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.22 3da6A1 HIS 259 HB3 -0.03 -0.10 0.16 -0.04 3.20 3.18 3da6A1 HIS 259 HD2 -0.06 -0.06 -0.19 -0.04 6.97 6.61 3da6A1 HIS 259 HE1 -0.03 0.20 0.13 -0.04 7.75 8.00 3da6A1 LYS 260 H -0.05 0.13 -0.43 -0.55 8.42 7.51 3da6A1 LYS 260 HA -0.03 0.05 0.73 -0.75 4.32 4.32 3da6A1 LYS 260 HB2 -0.09 0.05 -0.09 -0.04 1.87 1.69 3da6A1 LYS 260 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.58 3da6A1 LYS 260 HG2 -0.02 0.10 -0.17 -0.04 1.46 1.33 3da6A1 LYS 260 HG3 -0.02 0.21 -0.30 -0.04 1.46 1.31 3da6A1 LYS 260 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 3da6A1 LYS 260 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.51 3da6A1 LYS 260 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3da6A1 LYS 260 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.85 3da6A1 ILE 261 H -0.11 0.08 0.07 -0.55 8.25 7.74 3da6A1 ILE 261 HA -0.12 0.02 0.29 -0.75 4.18 3.62 3da6A1 ILE 261 HB -0.29 0.01 0.08 -0.04 1.89 1.65 3da6A1 ILE 261 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 3da6A1 ILE 261 HG13 -0.02 0.04 -0.01 -0.04 1.21 1.18 3da6A1 ILE 261 HG23 -0.59 -0.02 -0.25 -0.04 0.93 0.04 3da6A1 ILE 261 HD13 -0.16 -0.00 0.00 -0.04 0.88 0.68 3da6A1 LEU 262 H -0.28 0.09 0.14 -0.55 8.37 7.77 3da6A1 LEU 262 HA -0.43 0.16 0.29 -0.75 4.35 3.61 3da6A1 LEU 262 HB2 -1.08 -0.04 0.06 -0.04 1.64 0.54 3da6A1 LEU 262 HB3 -1.28 0.04 0.02 -0.04 1.64 0.37 3da6A1 LEU 262 HG -0.22 0.01 0.08 -0.04 1.64 1.47 3da6A1 LEU 262 HD13 -0.11 -0.04 0.00 -0.04 0.93 0.74 3da6A1 LEU 262 HD23 -0.15 0.04 -0.19 -0.04 0.89 0.55 3da6A1 PHE 263 H -0.20 -0.03 -0.24 -0.55 8.34 7.32 3da6A1 PHE 263 HA -0.03 0.27 0.87 -0.75 4.62 4.96 3da6A1 PHE 263 HB2 0.13 0.07 0.16 -0.04 3.15 3.47 3da6A1 PHE 263 HB3 0.14 0.05 0.06 -0.04 3.06 3.26 3da6A1 PHE 263 HD2 0.06 0.08 -0.19 -0.04 7.28 7.18 3da6A1 PHE 263 HE2 -0.25 0.00 -0.06 -0.04 7.38 7.03 3da6A1 PHE 263 HZ -0.10 0.03 -0.08 -0.04 7.32 7.13 3da6A1 PRO 264 HA -0.38 0.04 0.50 -0.51 4.44 4.08 3da6A1 PRO 264 HB2 -0.22 -0.02 0.02 -0.04 2.28 2.02 3da6A1 PRO 264 HB3 -0.58 -0.04 0.02 -0.04 2.02 1.37 3da6A1 PRO 264 HG2 -0.12 0.00 -0.06 -0.04 2.03 1.82 3da6A1 PRO 264 HG3 -0.21 0.10 -0.06 -0.04 2.03 1.82 3da6A1 PRO 264 HD2 -0.07 0.18 -0.06 -0.04 3.68 3.69 3da6A1 PRO 264 HD3 -0.20 0.23 -0.73 -0.04 3.65 2.91 3da6A1 GLY 265 H 0.23 0.20 0.12 -0.55 8.43 8.43 3da6A1 GLY 265 HA2 0.09 0.03 0.12 -0.51 4.01 3.74 3da6A1 GLY 265 HA3 0.15 0.11 0.61 -0.51 4.01 4.37 3da6A1 ARG 266 H 0.09 0.12 0.15 -0.55 8.46 8.26 3da6A1 ARG 266 HA 0.07 0.12 0.41 -0.75 4.34 4.19 3da6A1 ARG 266 HB2 0.05 -0.07 0.15 -0.04 1.90 1.99 3da6A1 ARG 266 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 3da6A1 ARG 266 HG2 0.03 0.04 0.04 -0.04 1.67 1.75 3da6A1 ARG 266 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 3da6A1 ARG 266 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 3da6A1 ARG 266 HD3 0.03 0.03 0.01 -0.04 3.22 3.26 3da6A1 ASP 267 H 0.09 0.11 0.01 -0.55 8.40 8.06 3da6A1 ASP 267 HA -0.08 0.27 0.73 -0.75 4.63 4.80 3da6A1 ASP 267 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 3da6A1 ASP 267 HB3 -0.01 0.15 -0.05 -0.04 2.70 2.74 3da6A1 TYR 268 H 0.03 0.23 0.12 -0.55 8.29 8.12 3da6A1 TYR 268 HA 0.12 0.13 0.38 -0.75 4.56 4.45 3da6A1 TYR 268 HB2 0.01 -0.04 0.14 -0.04 3.06 3.13 3da6A1 TYR 268 HB3 0.05 0.11 -0.02 -0.04 2.98 3.08 3da6A1 TYR 268 HD2 0.03 -0.00 -0.00 -0.04 7.15 7.13 3da6A1 TYR 268 HE2 0.01 0.04 -0.02 -0.04 6.85 6.83 3da6A1 ILE 269 H 0.18 0.08 -0.09 -0.55 8.25 7.87 3da6A1 ILE 269 HA 0.35 0.15 0.49 -0.75 4.18 4.41 3da6A1 ILE 269 HB 0.12 -0.16 0.03 -0.04 1.89 1.84 3da6A1 ILE 269 HG12 0.04 -0.08 0.07 -0.04 1.49 1.48 3da6A1 ILE 269 HG13 0.03 0.02 0.02 -0.04 1.21 1.23 3da6A1 ILE 269 HG23 0.19 0.04 -0.18 -0.04 0.93 0.95 3da6A1 ILE 269 HD13 -0.09 0.04 0.01 -0.04 0.88 0.79 3da6A1 ASP 270 H 0.16 0.01 -0.23 -0.55 8.40 7.80 3da6A1 ASP 270 HA 0.13 0.09 0.45 -0.75 4.63 4.55 3da6A1 ASP 270 HB2 0.11 -0.13 0.15 -0.04 2.71 2.80 3da6A1 ASP 270 HB3 0.14 0.13 0.14 -0.04 2.70 3.07 3da6A1 GLN 271 H 0.23 0.37 -0.06 -0.55 8.47 8.47 3da6A1 GLN 271 HA 0.21 0.31 0.43 -0.75 4.36 4.56 3da6A1 GLN 271 HB2 0.31 -0.03 -0.06 -0.04 2.15 2.33 3da6A1 GLN 271 HB3 0.35 0.00 -0.06 -0.04 2.02 2.27 3da6A1 GLN 271 HG2 0.31 0.01 -0.08 -0.04 2.40 2.60 3da6A1 GLN 271 HG3 0.35 0.15 -0.19 -0.04 2.39 2.65 3da6A1 GLN 271 HE21 0.25 -0.09 -0.36 -0.04 6.97 6.72 3da6A1 GLN 271 HE22 0.28 0.00 -0.33 -0.04 7.69 7.60 3da6A1 TRP 272 H 0.43 0.79 -0.11 -0.55 7.97 8.53 3da6A1 TRP 272 HA -0.00 0.02 0.46 -0.75 4.62 4.34 3da6A1 TRP 272 HB2 0.10 -0.01 0.08 -0.04 3.23 3.36 3da6A1 TRP 272 HB3 0.15 0.11 0.12 -0.04 3.23 3.57 3da6A1 TRP 272 HD1 -0.07 0.02 -0.11 -0.04 7.22 7.03 3da6A1 TRP 272 HE1 -0.14 0.07 -0.03 -0.04 10.20 10.06 3da6A1 TRP 272 HE3 -0.11 0.01 0.00 -0.04 7.59 7.45 3da6A1 TRP 272 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 3da6A1 TRP 272 HZ3 -0.22 -0.04 -0.00 -0.04 7.13 6.83 3da6A1 TRP 272 HH2 -0.10 -0.02 -0.05 -0.04 7.19 6.98 3da6A1 ASN 273 H 0.17 0.32 -0.33 -0.55 8.53 8.14 3da6A1 ASN 273 HA -0.19 0.04 0.43 -0.75 4.76 4.29 3da6A1 ASN 273 HB2 0.08 0.06 0.19 -0.04 2.88 3.16 3da6A1 ASN 273 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 3da6A1 ASN 273 HD21 0.22 -0.07 -0.03 -0.04 7.03 7.12 3da6A1 ASN 273 HD22 0.15 -0.09 -0.03 -0.04 7.74 7.72 3da6A1 LYS 274 H 0.03 0.57 -0.04 -0.55 8.42 8.43 3da6A1 LYS 274 HA -0.07 0.00 0.51 -0.75 4.32 4.00 3da6A1 LYS 274 HB2 0.16 0.09 0.10 -0.04 1.87 2.18 3da6A1 LYS 274 HB3 0.07 0.06 0.14 -0.04 1.79 2.01 3da6A1 LYS 274 HG2 -0.00 -0.14 0.01 -0.04 1.46 1.29 3da6A1 LYS 274 HG3 0.06 0.22 0.03 -0.04 1.46 1.73 3da6A1 LYS 274 HD2 -0.03 0.07 -0.00 -0.04 1.69 1.69 3da6A1 LYS 274 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.51 3da6A1 LYS 274 HE2 -0.02 -0.13 -0.28 -0.04 2.99 2.52 3da6A1 LYS 274 HE3 -0.02 -0.09 -0.13 -0.04 2.99 2.70 3da6A1 VAL 275 H -0.16 0.31 -0.54 -0.55 8.24 7.31 3da6A1 VAL 275 HA -0.07 0.08 0.39 -0.75 4.13 3.78 3da6A1 VAL 275 HB -0.60 0.13 0.16 -0.04 2.12 1.78 3da6A1 VAL 275 HG13 -0.43 -0.02 -0.20 -0.04 0.97 0.28 3da6A1 VAL 275 HG23 -0.53 0.06 -0.04 -0.04 0.95 0.39 3da6A1 ILE 276 H -0.66 0.56 0.03 -0.55 8.25 7.63 3da6A1 ILE 276 HA -0.39 0.25 0.22 -0.75 4.18 3.50 3da6A1 ILE 276 HB -0.21 -0.11 -0.15 -0.04 1.89 1.37 3da6A1 ILE 276 HG12 -1.02 0.22 0.05 -0.04 1.49 0.69 3da6A1 ILE 276 HG13 -0.35 0.02 0.07 -0.04 1.21 0.92 3da6A1 ILE 276 HG23 -0.96 0.04 -0.05 -0.04 0.93 -0.07 3da6A1 ILE 276 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3da6A1 GLU 277 H -0.37 0.43 -0.35 -0.55 8.60 7.76 3da6A1 GLU 277 HA -0.51 -0.02 0.49 -0.75 4.29 3.49 3da6A1 GLU 277 HB2 -1.72 -0.09 0.12 -0.04 2.09 0.36 3da6A1 GLU 277 HB3 -1.07 0.05 0.06 -0.04 1.99 0.99 3da6A1 GLU 277 HG2 -0.31 0.25 0.02 -0.04 2.34 2.26 3da6A1 GLU 277 HG3 -0.35 -0.01 -0.40 -0.04 2.34 1.55 3da6A1 GLN 278 H -0.15 0.23 -0.43 -0.55 8.47 7.58 3da6A1 GLN 278 HA -0.15 0.10 0.87 -0.75 4.36 4.42 3da6A1 GLN 278 HB2 0.09 0.14 0.19 -0.04 2.15 2.53 3da6A1 GLN 278 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.93 3da6A1 GLN 278 HG2 -0.18 -0.07 0.15 -0.04 2.40 2.26 3da6A1 GLN 278 HG3 -0.14 -0.01 -0.06 -0.04 2.39 2.14 3da6A1 GLN 278 HE21 -0.19 0.43 0.15 -0.04 6.97 7.32 3da6A1 GLN 278 HE22 0.10 0.48 0.13 -0.04 7.69 8.37 3da6A1 LEU 279 H -0.08 0.27 -0.05 -0.55 8.37 7.96 3da6A1 LEU 279 HA -0.03 0.20 0.68 -0.75 4.35 4.45 3da6A1 LEU 279 HB2 -0.02 0.18 0.04 -0.04 1.64 1.80 3da6A1 LEU 279 HB3 0.07 -0.06 0.10 -0.04 1.64 1.71 3da6A1 LEU 279 HG 0.18 -0.04 -0.03 -0.04 1.64 1.72 3da6A1 LEU 279 HD13 0.29 -0.05 -0.11 -0.04 0.93 1.02 3da6A1 LEU 279 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 3da6A1 GLY 280 H -0.07 0.14 -0.09 -0.55 8.43 7.87 3da6A1 GLY 280 HA2 0.04 -0.25 0.03 -0.51 4.01 3.32 3da6A1 GLY 280 HA3 0.01 0.26 0.29 -0.51 4.01 4.07 3da6A1 THR 281 H 0.04 0.17 0.24 -0.55 8.28 8.18 3da6A1 THR 281 HA 0.00 0.01 0.54 -0.75 4.39 4.19 3da6A1 THR 281 HB 0.04 0.04 0.19 -0.04 4.32 4.55 3da6A1 THR 281 HG23 0.08 0.07 0.08 -0.04 1.22 1.40 3da6A1 PRO 282 HA -0.01 0.19 0.69 -0.51 4.44 4.81 3da6A1 PRO 282 HB2 -0.14 -0.21 0.11 -0.04 2.28 2.00 3da6A1 PRO 282 HB3 -0.26 0.05 0.10 -0.04 2.02 1.87 3da6A1 PRO 282 HG2 0.35 -0.02 -0.19 -0.04 2.03 2.13 3da6A1 PRO 282 HG3 0.18 0.02 -0.03 -0.04 2.03 2.16 3da6A1 PRO 282 HD2 0.20 0.08 0.16 -0.04 3.68 4.08 3da6A1 PRO 282 HD3 0.05 0.19 0.15 -0.04 3.65 3.99 3da6A1 CYS 283 H 0.10 0.08 0.14 -0.55 8.50 8.27 3da6A1 CYS 283 HA 0.11 0.29 0.86 -0.75 4.58 5.09 3da6A1 CYS 283 HB2 0.06 0.00 0.06 -0.04 2.97 3.05 3da6A1 CYS 283 HB3 0.06 0.15 -0.24 -0.04 2.97 2.89 3da6A1 PRO 284 HA 0.05 0.08 0.40 -0.51 4.44 4.46 3da6A1 PRO 284 HB2 0.05 -0.08 0.10 -0.04 2.28 2.31 3da6A1 PRO 284 HB3 0.04 0.08 0.05 -0.04 2.02 2.14 3da6A1 PRO 284 HG2 0.04 0.07 0.06 -0.04 2.03 2.16 3da6A1 PRO 284 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 3da6A1 PRO 284 HD2 0.06 0.17 0.21 -0.04 3.68 4.08 3da6A1 PRO 284 HD3 0.06 0.20 0.17 -0.04 3.65 4.03 3da6A1 GLU 285 H 0.07 0.13 0.00 -0.55 8.60 8.26 3da6A1 GLU 285 HA 0.03 0.09 0.43 -0.75 4.29 4.09 3da6A1 GLU 285 HB2 0.07 -0.03 0.08 -0.04 2.09 2.17 3da6A1 GLU 285 HB3 0.06 0.04 -0.02 -0.04 1.99 2.04 3da6A1 GLU 285 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 3da6A1 GLU 285 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 3da6A1 PHE 286 H 0.21 0.25 -0.09 -0.55 8.34 8.16 3da6A1 PHE 286 HA 0.01 0.02 0.41 -0.75 4.62 4.31 3da6A1 PHE 286 HB2 0.04 -0.12 0.11 -0.04 3.15 3.14 3da6A1 PHE 286 HB3 0.04 0.19 0.17 -0.04 3.06 3.42 3da6A1 PHE 286 HD2 0.04 -0.04 -0.10 -0.04 7.28 7.14 3da6A1 PHE 286 HE2 0.02 0.04 -0.11 -0.04 7.38 7.28 3da6A1 PHE 286 HZ -0.08 -0.01 -0.14 -0.04 7.32 7.05 3da6A1 MET 287 H 0.15 0.27 -0.21 -0.55 8.47 8.12 3da6A1 MET 287 HA -0.23 0.02 0.32 -0.75 4.52 3.88 3da6A1 MET 287 HB2 0.01 0.09 -0.02 -0.04 2.15 2.18 3da6A1 MET 287 HB3 -0.03 -0.02 -0.06 -0.04 2.03 1.89 3da6A1 MET 287 HG2 0.14 -0.08 -0.32 -0.04 2.63 2.33 3da6A1 MET 287 HG3 0.06 0.04 -0.10 -0.04 2.56 2.53 3da6A1 MET 287 HE3 0.19 0.05 -0.20 -0.04 2.10 2.10 3da6A1 LYS 288 H -0.04 0.38 -0.34 -0.55 8.42 7.86 3da6A1 LYS 288 HA -0.07 0.11 0.42 -0.75 4.32 4.03 3da6A1 LYS 288 HB2 -0.03 -0.01 0.16 -0.04 1.87 1.95 3da6A1 LYS 288 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.75 3da6A1 LYS 288 HG2 -0.01 0.03 0.02 -0.04 1.46 1.47 3da6A1 LYS 288 HG3 -0.01 0.11 0.05 -0.04 1.46 1.57 3da6A1 LYS 288 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3da6A1 LYS 288 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3da6A1 LYS 288 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3da6A1 LYS 288 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.84 3da6A1 LYS 289 H -0.19 0.42 -0.58 -0.55 8.42 7.51 3da6A1 LYS 289 HA -0.10 0.11 0.81 -0.75 4.32 4.39 3da6A1 LYS 289 HB2 -0.21 0.07 0.08 -0.04 1.87 1.76 3da6A1 LYS 289 HB3 -0.10 -0.03 0.16 -0.04 1.79 1.78 3da6A1 LYS 289 HG2 -0.05 -0.04 -0.04 -0.04 1.46 1.29 3da6A1 LYS 289 HG3 -0.06 0.23 -0.04 -0.04 1.46 1.55 3da6A1 LYS 289 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 3da6A1 LYS 289 HD3 0.00 -0.08 -0.03 -0.04 1.68 1.53 3da6A1 LYS 289 HE2 0.05 0.16 -0.21 -0.04 2.99 2.96 3da6A1 LYS 289 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 3da6A1 LEU 290 H -0.21 0.52 -0.04 -0.55 8.37 8.10 3da6A1 LEU 290 HA -0.20 0.12 0.72 -0.75 4.35 4.24 3da6A1 LEU 290 HB2 -0.18 0.24 0.15 -0.04 1.64 1.81 3da6A1 LEU 290 HB3 -0.17 -0.16 -0.01 -0.04 1.64 1.26 3da6A1 LEU 290 HG -0.54 0.06 -0.04 -0.04 1.64 1.08 3da6A1 LEU 290 HD13 -0.22 -0.03 -0.13 -0.04 0.93 0.52 3da6A1 LEU 290 HD23 -0.38 0.01 -0.09 -0.04 0.89 0.39 3da6A1 GLN 291 H -0.11 0.18 0.15 -0.55 8.47 8.15 3da6A1 GLN 291 HA -0.06 0.24 0.72 -0.75 4.36 4.50 3da6A1 GLN 291 HB2 -0.06 -0.05 0.17 -0.04 2.15 2.16 3da6A1 GLN 291 HB3 -0.05 -0.06 0.08 -0.04 2.02 1.95 3da6A1 GLN 291 HG2 -0.07 0.13 0.02 -0.04 2.40 2.44 3da6A1 GLN 291 HG3 -0.05 0.01 0.06 -0.04 2.39 2.36 3da6A1 GLN 291 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 3da6A1 GLN 291 HE22 -0.04 0.00 0.02 -0.04 7.69 7.63 3da6A1 PRO 292 HA -0.04 0.12 0.16 -0.51 4.44 4.18 3da6A1 PRO 292 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.24 3da6A1 PRO 292 HB3 -0.02 0.08 0.11 -0.04 2.02 2.14 3da6A1 PRO 292 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.04 3da6A1 PRO 292 HG3 -0.03 0.09 0.09 -0.04 2.03 2.14 3da6A1 PRO 292 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 3da6A1 PRO 292 HD3 -0.04 0.27 0.25 -0.04 3.65 4.09 3da6A1 THR 293 H -0.03 0.09 -0.36 -0.55 8.28 7.43 3da6A1 THR 293 HA -0.00 0.13 0.57 -0.75 4.39 4.33 3da6A1 THR 293 HB -0.02 0.03 0.04 -0.04 4.32 4.33 3da6A1 THR 293 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.09 3da6A1 VAL 294 H -0.04 0.19 0.04 -0.55 8.24 7.88 3da6A1 VAL 294 HA 0.05 0.08 0.71 -0.75 4.13 4.21 3da6A1 VAL 294 HB -0.10 0.01 0.18 -0.04 2.12 2.16 3da6A1 VAL 294 HG13 -0.13 0.04 -0.01 -0.04 0.97 0.83 3da6A1 VAL 294 HG23 -0.08 0.03 0.08 -0.04 0.95 0.94 3da6A1 ARG 295 H -0.07 0.83 -0.07 -0.55 8.46 8.60 3da6A1 ARG 295 HA -0.08 0.02 0.32 -0.75 4.34 3.85 3da6A1 ARG 295 HB2 -0.08 0.08 -0.29 -0.04 1.90 1.56 3da6A1 ARG 295 HB3 -0.04 -0.07 -0.18 -0.04 1.80 1.46 3da6A1 ARG 295 HG2 -0.03 -0.01 -0.21 -0.04 1.67 1.39 3da6A1 ARG 295 HG3 -0.05 -0.05 -0.08 -0.04 1.67 1.45 3da6A1 ARG 295 HD2 -0.06 0.20 -0.16 -0.04 3.22 3.16 3da6A1 ARG 295 HD3 -0.03 -0.07 -0.10 -0.04 3.22 2.98 3da6A1 ASN 296 H -0.01 0.42 -0.39 -0.55 8.53 8.00 3da6A1 ASN 296 HA 0.01 0.01 0.40 -0.75 4.76 4.43 3da6A1 ASN 296 HB2 0.01 -0.04 0.10 -0.04 2.88 2.91 3da6A1 ASN 296 HB3 0.01 0.06 0.35 -0.04 2.79 3.17 3da6A1 ASN 296 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.96 3da6A1 ASN 296 HD22 0.03 0.05 0.15 -0.04 7.74 7.93 3da6A1 TYR 297 H 0.13 0.38 -0.14 -0.55 8.29 8.12 3da6A1 TYR 297 HA 0.00 0.01 0.38 -0.75 4.56 4.20 3da6A1 TYR 297 HB2 -0.02 -0.05 0.10 -0.04 3.06 3.05 3da6A1 TYR 297 HB3 -0.06 0.06 0.19 -0.04 2.98 3.13 3da6A1 TYR 297 HD2 -0.07 0.01 -0.02 -0.04 7.15 7.02 3da6A1 TYR 297 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.61 3da6A1 VAL 298 H -0.08 0.84 -0.20 -0.55 8.24 8.25 3da6A1 VAL 298 HA -0.36 -0.00 0.43 -0.75 4.13 3.45 3da6A1 VAL 298 HB -0.11 0.04 0.05 -0.04 2.12 2.06 3da6A1 VAL 298 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.96 3da6A1 VAL 298 HG23 -0.49 -0.01 -0.06 -0.04 0.95 0.35 3da6A1 GLU 299 H -0.03 0.98 0.02 -0.55 8.60 9.03 3da6A1 GLU 299 HA 0.03 -0.02 0.34 -0.75 4.29 3.90 3da6A1 GLU 299 HB2 0.01 0.06 0.06 -0.04 2.09 2.17 3da6A1 GLU 299 HB3 0.01 -0.10 0.04 -0.04 1.99 1.90 3da6A1 GLU 299 HG2 0.00 -0.02 0.05 -0.04 2.34 2.32 3da6A1 GLU 299 HG3 -0.01 -0.09 -0.15 -0.04 2.34 2.05 3da6A1 ASN 300 H -0.01 0.42 -0.37 -0.55 8.53 8.02 3da6A1 ASN 300 HA 0.02 0.12 0.75 -0.75 4.76 4.88 3da6A1 ASN 300 HB2 0.04 0.01 0.06 -0.04 2.88 2.95 3da6A1 ASN 300 HB3 0.03 -0.09 0.14 -0.04 2.79 2.83 3da6A1 ASN 300 HD21 0.02 -0.10 -0.05 -0.04 7.03 6.86 3da6A1 ASN 300 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.60 3da6A1 ARG 301 H -0.00 0.36 -0.41 -0.55 8.46 7.86 3da6A1 ARG 301 HA 0.03 0.05 0.70 -0.75 4.34 4.36 3da6A1 ARG 301 HB2 -0.03 0.19 0.20 -0.04 1.90 2.22 3da6A1 ARG 301 HB3 0.10 -0.05 -0.01 -0.04 1.80 1.80 3da6A1 ARG 301 HG2 0.28 -0.08 -0.01 -0.04 1.67 1.82 3da6A1 ARG 301 HG3 0.12 0.03 0.05 -0.04 1.67 1.82 3da6A1 ARG 301 HD2 -0.14 0.13 0.01 -0.04 3.22 3.18 3da6A1 ARG 301 HD3 -0.39 -0.10 -0.05 -0.04 3.22 2.64 3da6A1 PRO 302 HA -0.02 -0.01 0.55 -0.51 4.44 4.45 3da6A1 PRO 302 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 3da6A1 PRO 302 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 3da6A1 PRO 302 HG2 0.11 0.01 0.12 -0.04 2.03 2.23 3da6A1 PRO 302 HG3 0.07 -0.00 0.09 -0.04 2.03 2.15 3da6A1 PRO 302 HD2 0.08 0.07 0.27 -0.04 3.68 4.06 3da6A1 PRO 302 HD3 0.06 0.20 0.19 -0.04 3.65 4.06 3da6A1 LYS 303 H -0.11 0.04 0.16 -0.55 8.42 7.96 3da6A1 LYS 303 HA -0.01 0.11 0.05 -0.75 4.32 3.72 3da6A1 LYS 303 HB2 -0.09 -0.07 0.09 -0.04 1.87 1.76 3da6A1 LYS 303 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 3da6A1 LYS 303 HG2 0.01 0.11 -0.01 -0.04 1.46 1.53 3da6A1 LYS 303 HG3 -0.02 0.03 0.11 -0.04 1.46 1.55 3da6A1 LYS 303 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 3da6A1 LYS 303 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3da6A1 LYS 303 HE2 0.02 -0.09 0.03 -0.04 2.99 2.92 3da6A1 LYS 303 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 3da6A1 TYR 304 H 0.07 0.18 0.17 -0.55 8.29 8.16 3da6A1 TYR 304 HA -0.03 0.08 0.68 -0.75 4.56 4.54 3da6A1 TYR 304 HB2 -0.08 0.12 -0.13 -0.04 3.06 2.92 3da6A1 TYR 304 HB3 -0.06 -0.10 0.12 -0.04 2.98 2.90 3da6A1 TYR 304 HD2 -0.06 -0.03 -0.07 -0.04 7.15 6.94 3da6A1 TYR 304 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 3da6A1 ALA 305 H 0.07 0.13 0.15 -0.55 8.40 8.20 3da6A1 ALA 305 HA 0.03 0.11 0.68 -0.75 4.34 4.41 3da6A1 ALA 305 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3da6A1 GLY 306 H 0.10 -0.11 -0.04 -0.55 8.43 7.85 3da6A1 GLY 306 HA2 -0.01 0.01 0.01 -0.51 4.01 3.52 3da6A1 GLY 306 HA3 0.00 0.17 -0.08 -0.51 4.01 3.59 3da6A1 LEU 307 H -0.08 0.50 0.06 -0.55 8.37 8.30 3da6A1 LEU 307 HA -0.04 -0.04 0.58 -0.75 4.35 4.10 3da6A1 LEU 307 HB2 -0.18 0.08 0.10 -0.04 1.64 1.61 3da6A1 LEU 307 HB3 -0.09 -0.13 0.10 -0.04 1.64 1.48 3da6A1 LEU 307 HG -0.12 0.14 0.16 -0.04 1.64 1.78 3da6A1 LEU 307 HD13 -0.14 -0.00 -0.01 -0.04 0.93 0.74 3da6A1 LEU 307 HD23 -0.04 -0.06 -0.12 -0.04 0.89 0.64 3da6A1 THR 308 H -0.01 0.05 0.19 -0.55 8.28 7.96 3da6A1 THR 308 HA 0.12 0.17 0.62 -0.75 4.39 4.54 3da6A1 THR 308 HB 0.10 -0.03 0.12 -0.04 4.32 4.46 3da6A1 THR 308 HG23 0.05 0.03 0.10 -0.04 1.22 1.36 3da6A1 PHE 309 H 0.35 0.13 0.15 -0.55 8.34 8.42 3da6A1 PHE 309 HA 0.15 0.14 0.32 -0.75 4.62 4.48 3da6A1 PHE 309 HB2 0.06 -0.03 0.11 -0.04 3.15 3.25 3da6A1 PHE 309 HB3 0.11 0.03 -0.02 -0.04 3.06 3.13 3da6A1 PHE 309 HD2 0.11 -0.07 0.00 -0.04 7.28 7.28 3da6A1 PHE 309 HE2 0.08 0.02 -0.04 -0.04 7.38 7.39 3da6A1 PHE 309 HZ 0.08 0.22 0.05 -0.04 7.32 7.62 3da6A1 PRO 310 HA 0.14 0.22 0.58 -0.51 4.44 4.86 3da6A1 PRO 310 HB2 0.05 -0.03 -0.03 -0.04 2.28 2.24 3da6A1 PRO 310 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 3da6A1 PRO 310 HG2 0.07 0.02 0.03 -0.04 2.03 2.10 3da6A1 PRO 310 HG3 0.08 0.08 0.02 -0.04 2.03 2.17 3da6A1 PRO 310 HD2 0.12 -0.00 0.03 -0.04 3.68 3.79 3da6A1 PRO 310 HD3 0.19 0.12 0.05 -0.04 3.65 3.97 3da6A1 LYS 311 H 0.01 0.11 -0.34 -0.55 8.42 7.65 3da6A1 LYS 311 HA -0.03 0.03 0.45 -0.75 4.32 4.02 3da6A1 LYS 311 HB2 -0.06 0.09 0.10 -0.04 1.87 1.96 3da6A1 LYS 311 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.68 3da6A1 LYS 311 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 3da6A1 LYS 311 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 3da6A1 LYS 311 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3da6A1 LYS 311 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 3da6A1 LYS 311 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3da6A1 LYS 311 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3da6A1 LEU 312 H -0.16 0.53 0.00 -0.55 8.37 8.19 3da6A1 LEU 312 HA -0.39 0.02 0.60 -0.75 4.35 3.83 3da6A1 LEU 312 HB2 -0.42 -0.04 0.00 -0.04 1.64 1.14 3da6A1 LEU 312 HB3 -0.77 -0.02 -0.09 -0.04 1.64 0.72 3da6A1 LEU 312 HG -0.33 -0.07 0.02 -0.04 1.64 1.23 3da6A1 LEU 312 HD13 -0.58 0.05 -0.11 -0.04 0.93 0.24 3da6A1 LEU 312 HD23 -0.36 -0.02 0.09 -0.04 0.89 0.55 3da6A1 PHE 313 H 0.07 0.32 -0.59 -0.55 8.34 7.59 3da6A1 PHE 313 HA -0.04 0.12 0.69 -0.75 4.62 4.64 3da6A1 PHE 313 HB2 0.18 0.03 0.09 -0.04 3.15 3.41 3da6A1 PHE 313 HB3 0.17 -0.05 0.07 -0.04 3.06 3.22 3da6A1 PHE 313 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.15 3da6A1 PHE 313 HE2 -0.12 0.03 0.00 -0.04 7.38 7.26 3da6A1 PHE 313 HZ -0.15 -0.05 -0.02 -0.04 7.32 7.06 3da6A1 PRO 314 HA 0.12 0.15 0.55 -0.51 4.44 4.75 3da6A1 PRO 314 HB2 0.02 -0.11 0.01 -0.04 2.28 2.16 3da6A1 PRO 314 HB3 0.03 -0.08 0.15 -0.04 2.02 2.08 3da6A1 PRO 314 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.98 3da6A1 PRO 314 HG3 -0.02 0.11 0.14 -0.04 2.03 2.22 3da6A1 PRO 314 HD2 -0.07 0.04 0.04 -0.04 3.68 3.65 3da6A1 PRO 314 HD3 -0.12 0.31 -0.52 -0.04 3.65 3.27 3da6A1 ASP 315 H 0.12 0.10 0.19 -0.55 8.40 8.26 3da6A1 ASP 315 HA 0.39 0.14 0.32 -0.75 4.63 4.73 3da6A1 ASP 315 HB2 0.10 -0.01 0.04 -0.04 2.71 2.80 3da6A1 ASP 315 HB3 0.12 0.02 0.09 -0.04 2.70 2.88 3da6A1 SER 316 H 0.08 0.03 -0.15 -0.55 8.46 7.87 3da6A1 SER 316 HA 0.06 0.02 0.33 -0.75 4.49 4.15 3da6A1 SER 316 HB2 0.01 0.07 -0.07 -0.04 3.95 3.92 3da6A1 SER 316 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 3da6A1 LEU 317 H 0.01 0.33 -0.52 -0.55 8.37 7.64 3da6A1 LEU 317 HA -0.07 0.07 0.60 -0.75 4.35 4.20 3da6A1 LEU 317 HB2 -0.56 0.04 -0.08 -0.04 1.64 1.00 3da6A1 LEU 317 HB3 -0.32 0.15 0.04 -0.04 1.64 1.47 3da6A1 LEU 317 HG -0.06 -0.12 -0.08 -0.04 1.64 1.34 3da6A1 LEU 317 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.70 3da6A1 LEU 317 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 3da6A1 PHE 318 H 0.21 0.83 -0.08 -0.55 8.34 8.74 3da6A1 PHE 318 HA 0.02 0.26 0.84 -0.75 4.62 4.98 3da6A1 PHE 318 HB2 0.08 -0.01 0.05 -0.04 3.15 3.22 3da6A1 PHE 318 HB3 0.14 0.06 0.08 -0.04 3.06 3.30 3da6A1 PHE 318 HD2 0.10 -0.03 -0.01 -0.04 7.28 7.30 3da6A1 PHE 318 HE2 0.03 0.10 -0.08 -0.04 7.38 7.39 3da6A1 PHE 318 HZ -0.05 -0.04 -0.07 -0.04 7.32 7.13 3da6A1 PRO 319 HA 0.10 0.01 0.68 -0.51 4.44 4.73 3da6A1 PRO 319 HB2 0.16 -0.07 0.12 -0.04 2.28 2.45 3da6A1 PRO 319 HB3 0.09 -0.07 0.14 -0.04 2.02 2.14 3da6A1 PRO 319 HG2 -0.22 -0.09 0.15 -0.04 2.03 1.83 3da6A1 PRO 319 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3da6A1 PRO 319 HD2 -0.04 0.05 0.25 -0.04 3.68 3.90 3da6A1 PRO 319 HD3 0.00 0.36 0.17 -0.04 3.65 4.14 3da6A1 ALA 320 H 0.11 0.08 0.10 -0.55 8.40 8.15 3da6A1 ALA 320 HA 0.11 0.04 0.33 -0.75 4.34 4.06 3da6A1 ALA 320 HB3 0.11 0.07 -0.11 -0.04 1.41 1.43 3da6A1 ASP 321 H 0.09 -0.00 0.11 -0.55 8.40 8.05 3da6A1 ASP 321 HA 0.05 0.21 0.47 -0.75 4.63 4.60 3da6A1 ASP 321 HB2 0.04 0.04 0.02 -0.04 2.71 2.77 3da6A1 ASP 321 HB3 0.05 0.07 0.09 -0.04 2.70 2.86 3da6A1 SER 322 H 0.09 -0.06 0.05 -0.55 8.46 7.99 3da6A1 SER 322 HA 0.05 0.27 0.78 -0.75 4.49 4.83 3da6A1 SER 322 HB2 0.07 -0.02 0.17 -0.04 3.95 4.14 3da6A1 SER 322 HB3 0.06 0.13 0.06 -0.04 3.93 4.14 3da6A1 GLU 323 H 0.05 0.20 0.15 -0.55 8.60 8.45 3da6A1 GLU 323 HA 0.02 0.17 0.60 -0.75 4.29 4.33 3da6A1 GLU 323 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 3da6A1 GLU 323 HB3 0.02 0.07 0.03 -0.04 1.99 2.06 3da6A1 GLU 323 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 3da6A1 GLU 323 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 3da6A1 HIS 324 H 0.13 0.12 0.00 -0.55 8.41 8.11 3da6A1 HIS 324 HA -0.01 0.12 0.51 -0.75 4.63 4.50 3da6A1 HIS 324 HB2 -0.00 0.07 0.11 -0.04 3.26 3.39 3da6A1 HIS 324 HB3 0.02 -0.07 0.08 -0.04 3.20 3.18 3da6A1 HIS 324 HD2 0.08 -0.05 -0.23 -0.04 6.97 6.73 3da6A1 HIS 324 HE1 -0.04 0.08 -0.02 -0.04 7.75 7.72 3da6A1 ASN 325 H 0.15 -0.01 -0.41 -0.55 8.53 7.70 3da6A1 ASN 325 HA 0.07 0.08 0.31 -0.75 4.76 4.47 3da6A1 ASN 325 HB2 0.14 -0.22 -0.01 -0.04 2.88 2.75 3da6A1 ASN 325 HB3 0.20 0.21 -0.53 -0.04 2.79 2.63 3da6A1 ASN 325 HD21 0.16 0.07 0.02 -0.04 7.03 7.24 3da6A1 ASN 325 HD22 0.14 -0.14 0.03 -0.04 7.74 7.72 3da6A1 LYS 326 H 0.02 0.34 -0.24 -0.55 8.42 7.98 3da6A1 LYS 326 HA -0.00 0.11 0.44 -0.75 4.32 4.12 3da6A1 LYS 326 HB2 -0.00 0.03 0.21 -0.04 1.87 2.06 3da6A1 LYS 326 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 3da6A1 LYS 326 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 3da6A1 LYS 326 HG3 0.04 0.10 -0.08 -0.04 1.46 1.47 3da6A1 LYS 326 HD2 0.02 -0.11 -0.20 -0.04 1.69 1.36 3da6A1 LYS 326 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3da6A1 LYS 326 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 3da6A1 LYS 326 HE3 0.03 0.14 -0.04 -0.04 2.99 3.08 3da6A1 LEU 327 H -0.07 0.46 -0.12 -0.55 8.37 8.09 3da6A1 LEU 327 HA -0.09 0.06 0.62 -0.75 4.35 4.19 3da6A1 LEU 327 HB2 -0.07 0.04 0.12 -0.04 1.64 1.69 3da6A1 LEU 327 HB3 -0.15 0.05 0.17 -0.04 1.64 1.67 3da6A1 LEU 327 HG -0.11 -0.00 -0.24 -0.04 1.64 1.25 3da6A1 LEU 327 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.85 3da6A1 LEU 327 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.76 3da6A1 LYS 328 H -0.30 0.58 0.01 -0.55 8.42 8.16 3da6A1 LYS 328 HA -0.18 -0.03 0.48 -0.75 4.32 3.83 3da6A1 LYS 328 HB2 -0.69 0.06 0.17 -0.04 1.87 1.37 3da6A1 LYS 328 HB3 -1.06 -0.03 0.04 -0.04 1.79 0.71 3da6A1 LYS 328 HG2 -0.62 0.07 0.11 -0.04 1.46 0.97 3da6A1 LYS 328 HG3 -0.56 -0.12 -0.00 -0.04 1.46 0.74 3da6A1 LYS 328 HD2 -0.11 0.01 0.02 -0.04 1.69 1.57 3da6A1 LYS 328 HD3 -0.09 -0.03 0.04 -0.04 1.68 1.56 3da6A1 LYS 328 HE2 -0.25 -0.04 -0.01 -0.04 2.99 2.65 3da6A1 LYS 328 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.83 3da6A1 ALA 329 H -0.21 0.56 -0.30 -0.55 8.40 7.90 3da6A1 ALA 329 HA -0.45 0.01 0.37 -0.75 4.34 3.52 3da6A1 ALA 329 HB3 -0.36 0.07 0.14 -0.04 1.41 1.22 3da6A1 SER 330 H -0.19 0.42 -0.15 -0.55 8.46 7.99 3da6A1 SER 330 HA -0.19 0.09 0.55 -0.75 4.49 4.19 3da6A1 SER 330 HB2 -0.08 -0.05 0.10 -0.04 3.95 3.88 3da6A1 SER 330 HB3 -0.10 0.08 0.16 -0.04 3.93 4.04 3da6A1 GLN 331 H -0.12 0.57 0.02 -0.55 8.47 8.39 3da6A1 GLN 331 HA 0.03 -0.01 0.57 -0.75 4.36 4.19 3da6A1 GLN 331 HB2 0.06 0.17 0.13 -0.04 2.15 2.47 3da6A1 GLN 331 HB3 0.23 -0.16 0.03 -0.04 2.02 2.07 3da6A1 GLN 331 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 3da6A1 GLN 331 HG3 -0.05 0.13 0.02 -0.04 2.39 2.45 3da6A1 GLN 331 HE21 -0.04 0.02 -0.08 -0.04 6.97 6.82 3da6A1 GLN 331 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 3da6A1 ALA 332 H -0.36 0.42 -0.37 -0.55 8.40 7.53 3da6A1 ALA 332 HA -0.97 -0.02 0.32 -0.75 4.34 2.91 3da6A1 ALA 332 HB3 -0.49 0.05 0.08 -0.04 1.41 1.00 3da6A1 ARG 333 H -0.32 0.45 -0.12 -0.55 8.46 7.92 3da6A1 ARG 333 HA -0.11 0.05 0.45 -0.75 4.34 3.97 3da6A1 ARG 333 HB2 -0.17 0.16 0.16 -0.04 1.90 2.01 3da6A1 ARG 333 HB3 -0.10 0.03 0.13 -0.04 1.80 1.82 3da6A1 ARG 333 HG2 0.11 -0.11 -0.13 -0.04 1.67 1.50 3da6A1 ARG 333 HG3 0.21 0.10 -0.03 -0.04 1.67 1.90 3da6A1 ARG 333 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.09 3da6A1 ARG 333 HD3 0.18 -0.16 -0.43 -0.04 3.22 2.76 3da6A1 ASP 334 H -0.11 0.62 -0.08 -0.55 8.40 8.28 3da6A1 ASP 334 HA -0.08 0.01 0.47 -0.75 4.63 4.28 3da6A1 ASP 334 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 3da6A1 ASP 334 HB3 0.17 0.05 0.14 -0.04 2.70 3.01 3da6A1 LEU 335 H -0.29 0.45 -0.27 -0.55 8.37 7.72 3da6A1 LEU 335 HA -0.36 -0.02 0.32 -0.75 4.35 3.54 3da6A1 LEU 335 HB2 -0.85 -0.05 0.11 -0.04 1.64 0.81 3da6A1 LEU 335 HB3 -0.39 0.16 0.14 -0.04 1.64 1.52 3da6A1 LEU 335 HG -0.19 0.02 -0.23 -0.04 1.64 1.20 3da6A1 LEU 335 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.68 3da6A1 LEU 335 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 3da6A1 LEU 336 H -0.28 0.66 0.03 -0.55 8.37 8.23 3da6A1 LEU 336 HA -0.22 -0.04 0.47 -0.75 4.35 3.80 3da6A1 LEU 336 HB2 -0.26 0.10 0.19 -0.04 1.64 1.63 3da6A1 LEU 336 HB3 -0.22 0.01 -0.05 -0.04 1.64 1.34 3da6A1 LEU 336 HG -0.30 -0.00 -0.00 -0.04 1.64 1.29 3da6A1 LEU 336 HD13 -0.88 0.01 -0.09 -0.04 0.93 -0.07 3da6A1 LEU 336 HD23 -0.32 -0.04 -0.01 -0.04 0.89 0.48 3da6A1 SER 337 H -0.39 0.60 -0.35 -0.55 8.46 7.77 3da6A1 SER 337 HA -2.05 0.04 0.27 -0.75 4.49 1.99 3da6A1 SER 337 HB2 -0.66 -0.10 0.11 -0.04 3.95 3.26 3da6A1 SER 337 HB3 -0.52 0.04 0.11 -0.04 3.93 3.52 3da6A1 LYS 338 H -0.25 0.41 -0.57 -0.55 8.42 7.47 3da6A1 LYS 338 HA -0.09 0.13 0.59 -0.75 4.32 4.20 3da6A1 LYS 338 HB2 -0.07 0.08 0.11 -0.04 1.87 1.94 3da6A1 LYS 338 HB3 -0.01 -0.15 0.10 -0.04 1.79 1.69 3da6A1 LYS 338 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 3da6A1 LYS 338 HG3 -0.08 0.16 -0.06 -0.04 1.46 1.44 3da6A1 LYS 338 HD2 0.12 -0.02 -0.13 -0.04 1.69 1.62 3da6A1 LYS 338 HD3 0.08 -0.07 -0.04 -0.04 1.68 1.61 3da6A1 LYS 338 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3da6A1 LYS 338 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 3da6A1 MET 339 H -0.15 0.36 -0.08 -0.55 8.47 8.05 3da6A1 MET 339 HA 0.02 0.02 0.56 -0.75 4.52 4.36 3da6A1 MET 339 HB2 -0.11 0.07 0.14 -0.04 2.15 2.20 3da6A1 MET 339 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.93 3da6A1 MET 339 HG2 -0.01 -0.05 -0.10 -0.04 2.63 2.43 3da6A1 MET 339 HG3 -0.09 0.12 -0.08 -0.04 2.56 2.47 3da6A1 MET 339 HE3 -0.08 0.01 -0.26 -0.04 2.10 1.73 3da6A1 LEU 340 H -0.11 0.56 0.04 -0.55 8.37 8.32 3da6A1 LEU 340 HA -0.31 0.09 0.65 -0.75 4.35 4.02 3da6A1 LEU 340 HB2 0.26 0.09 0.15 -0.04 1.64 2.10 3da6A1 LEU 340 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 3da6A1 LEU 340 HG -0.15 -0.08 -0.05 -0.04 1.64 1.31 3da6A1 LEU 340 HD13 0.17 0.01 -0.07 -0.04 0.93 1.00 3da6A1 LEU 340 HD23 -0.71 -0.01 -0.21 -0.04 0.89 -0.08 3da6A1 VAL 341 H 0.37 0.46 -0.12 -0.55 8.24 8.40 3da6A1 VAL 341 HA 0.21 0.15 0.65 -0.75 4.13 4.38 3da6A1 VAL 341 HB 0.14 -0.00 -0.17 -0.04 2.12 2.05 3da6A1 VAL 341 HG13 0.07 0.01 -0.31 -0.04 0.97 0.71 3da6A1 VAL 341 HG23 0.02 -0.02 -0.34 -0.04 0.95 0.57 3da6A1 ILE 342 H 0.10 0.22 0.09 -0.55 8.25 8.11 3da6A1 ILE 342 HA -0.12 0.05 0.23 -0.75 4.18 3.60 3da6A1 ILE 342 HB -0.29 -0.04 0.12 -0.04 1.89 1.64 3da6A1 ILE 342 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.27 3da6A1 ILE 342 HG13 0.07 0.05 0.00 -0.04 1.21 1.29 3da6A1 ILE 342 HG23 -0.36 -0.02 -0.05 -0.04 0.93 0.46 3da6A1 ILE 342 HD13 -0.20 0.02 -0.11 -0.04 0.88 0.56 3da6A1 ASP 343 H -0.09 0.09 -0.08 -0.55 8.40 7.77 3da6A1 ASP 343 HA 0.04 0.15 0.24 -0.75 4.63 4.30 3da6A1 ASP 343 HB2 -0.10 0.02 0.08 -0.04 2.71 2.66 3da6A1 ASP 343 HB3 0.01 0.02 0.12 -0.04 2.70 2.80 3da6A1 PRO 344 HA 0.11 0.20 0.30 -0.51 4.44 4.54 3da6A1 PRO 344 HB2 0.09 -0.06 -0.01 -0.04 2.28 2.26 3da6A1 PRO 344 HB3 0.10 0.02 0.10 -0.04 2.02 2.20 3da6A1 PRO 344 HG2 0.10 0.03 0.00 -0.04 2.03 2.12 3da6A1 PRO 344 HG3 0.11 0.05 0.08 -0.04 2.03 2.23 3da6A1 PRO 344 HD2 0.28 0.04 0.19 -0.04 3.68 4.16 3da6A1 PRO 344 HD3 0.26 0.27 0.29 -0.04 3.65 4.42 3da6A1 ALA 345 H 0.11 0.08 -0.33 -0.55 8.40 7.72 3da6A1 ALA 345 HA 0.06 0.07 0.44 -0.75 4.34 4.16 3da6A1 ALA 345 HB3 0.07 -0.00 -0.06 -0.04 1.41 1.38 3da6A1 LYS 346 H 0.07 0.26 -0.28 -0.55 8.42 7.92 3da6A1 LYS 346 HA 0.05 0.22 0.92 -0.75 4.32 4.75 3da6A1 LYS 346 HB2 0.05 0.04 0.02 -0.04 1.87 1.93 3da6A1 LYS 346 HB3 0.04 0.01 0.13 -0.04 1.79 1.92 3da6A1 LYS 346 HG2 0.05 0.04 -0.16 -0.04 1.46 1.34 3da6A1 LYS 346 HG3 0.06 -0.12 -0.14 -0.04 1.46 1.22 3da6A1 LYS 346 HD2 0.04 0.04 -0.00 -0.04 1.69 1.72 3da6A1 LYS 346 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 3da6A1 LYS 346 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 3da6A1 LYS 346 HE3 0.06 -0.07 -0.05 -0.04 2.99 2.89 3da6A1 ARG 347 H 0.08 0.12 -0.42 -0.55 8.46 7.68 3da6A1 ARG 347 HA 0.08 0.17 0.53 -0.75 4.34 4.37 3da6A1 ARG 347 HB2 0.14 0.07 -0.08 -0.04 1.90 1.99 3da6A1 ARG 347 HB3 0.12 -0.06 0.07 -0.04 1.80 1.89 3da6A1 ARG 347 HG2 0.13 0.08 -0.03 -0.04 1.67 1.80 3da6A1 ARG 347 HG3 0.17 0.12 0.07 -0.04 1.67 1.98 3da6A1 ARG 347 HD2 0.19 0.00 0.06 -0.04 3.22 3.44 3da6A1 ARG 347 HD3 0.30 -0.06 0.02 -0.04 3.22 3.44 3da6A1 ILE 348 H 0.06 0.51 0.23 -0.55 8.25 8.50 3da6A1 ILE 348 HA 0.06 -0.03 0.24 -0.75 4.18 3.70 3da6A1 ILE 348 HB 0.04 0.05 0.08 -0.04 1.89 2.02 3da6A1 ILE 348 HG12 0.07 0.15 -0.09 -0.04 1.49 1.59 3da6A1 ILE 348 HG13 0.07 -0.12 -0.00 -0.04 1.21 1.12 3da6A1 ILE 348 HG23 0.03 0.07 -0.17 -0.04 0.93 0.82 3da6A1 ILE 348 HD13 0.10 0.03 -0.27 -0.04 0.88 0.70 3da6A1 SER 349 H 0.07 0.02 0.15 -0.55 8.46 8.16 3da6A1 SER 349 HA 0.09 0.16 0.60 -0.75 4.49 4.59 3da6A1 SER 349 HB2 0.08 -0.07 0.16 -0.04 3.95 4.07 3da6A1 SER 349 HB3 0.07 0.17 0.11 -0.04 3.93 4.23 3da6A1 VAL 350 H 0.12 0.13 0.12 -0.55 8.24 8.07 3da6A1 VAL 350 HA 0.09 0.16 0.46 -0.75 4.13 4.09 3da6A1 VAL 350 HB 0.16 -0.05 0.13 -0.04 2.12 2.31 3da6A1 VAL 350 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 3da6A1 VAL 350 HG23 0.18 0.01 -0.04 -0.04 0.95 1.06 3da6A1 ASP 351 H 0.10 0.09 0.00 -0.55 8.40 8.05 3da6A1 ASP 351 HA 0.13 0.14 0.46 -0.75 4.63 4.60 3da6A1 ASP 351 HB2 0.08 -0.06 0.06 -0.04 2.71 2.75 3da6A1 ASP 351 HB3 0.09 0.09 -0.01 -0.04 2.70 2.83 3da6A1 ASP 352 H 0.08 0.02 -0.25 -0.55 8.40 7.70 3da6A1 ASP 352 HA 0.08 0.14 0.35 -0.75 4.63 4.43 3da6A1 ASP 352 HB2 0.07 -0.07 0.04 -0.04 2.71 2.70 3da6A1 ASP 352 HB3 0.07 0.07 -0.00 -0.04 2.70 2.79 3da6A1 ALA 353 H 0.10 0.38 -0.38 -0.55 8.40 7.96 3da6A1 ALA 353 HA 0.13 0.02 0.51 -0.75 4.34 4.24 3da6A1 ALA 353 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 3da6A1 LEU 354 H 0.15 0.63 -0.09 -0.55 8.37 8.51 3da6A1 LEU 354 HA 0.27 0.03 0.47 -0.75 4.35 4.36 3da6A1 LEU 354 HB2 0.22 0.08 0.15 -0.04 1.64 2.05 3da6A1 LEU 354 HB3 0.40 -0.04 0.04 -0.04 1.64 2.00 3da6A1 LEU 354 HG 0.10 0.02 -0.03 -0.04 1.64 1.69 3da6A1 LEU 354 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.77 3da6A1 LEU 354 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3da6A1 GLN 355 H 0.15 0.25 -0.70 -0.55 8.47 7.62 3da6A1 GLN 355 HA 0.02 0.09 0.53 -0.75 4.36 4.25 3da6A1 GLN 355 HB2 0.05 0.08 0.05 -0.04 2.15 2.29 3da6A1 GLN 355 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 3da6A1 GLN 355 HG2 0.05 0.10 -0.10 -0.04 2.40 2.41 3da6A1 GLN 355 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 3da6A1 GLN 355 HE21 -0.96 -0.00 -0.09 -0.04 6.97 5.88 3da6A1 GLN 355 HE22 -0.03 -0.03 -0.11 -0.04 7.69 7.48 3da6A1 HIS 356 H 0.22 0.29 -0.25 -0.55 8.41 8.13 3da6A1 HIS 356 HA 0.04 0.11 0.60 -0.75 4.63 4.63 3da6A1 HIS 356 HB2 0.06 0.09 0.20 -0.04 3.26 3.58 3da6A1 HIS 356 HB3 0.11 0.03 0.17 -0.04 3.20 3.47 3da6A1 HIS 356 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 3da6A1 HIS 356 HE1 0.01 0.05 0.13 -0.04 7.75 7.90 3da6A1 PRO 357 HA -0.01 0.11 0.38 -0.51 4.44 4.41 3da6A1 PRO 357 HB2 -0.06 -0.01 0.08 -0.04 2.28 2.25 3da6A1 PRO 357 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 3da6A1 PRO 357 HG2 -0.23 0.02 0.10 -0.04 2.03 1.88 3da6A1 PRO 357 HG3 -0.16 0.10 0.10 -0.04 2.03 2.04 3da6A1 PRO 357 HD2 -1.45 0.07 0.23 -0.04 3.68 2.48 3da6A1 PRO 357 HD3 -0.50 0.20 0.29 -0.04 3.65 3.60 3da6A1 TYR 358 H 0.68 0.14 -0.16 -0.55 8.29 8.40 3da6A1 TYR 358 HA 0.07 0.03 0.41 -0.75 4.56 4.32 3da6A1 TYR 358 HB2 0.12 0.05 -0.05 -0.04 3.06 3.13 3da6A1 TYR 358 HB3 0.08 0.02 -0.08 -0.04 2.98 2.96 3da6A1 TYR 358 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 3da6A1 TYR 358 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 3da6A1 ILE 359 H 0.33 0.18 -0.42 -0.55 8.25 7.79 3da6A1 ILE 359 HA 0.24 0.14 0.72 -0.75 4.18 4.52 3da6A1 ILE 359 HB 0.28 0.18 0.05 -0.04 1.89 2.35 3da6A1 ILE 359 HG12 0.28 -0.14 -0.10 -0.04 1.49 1.48 3da6A1 ILE 359 HG13 0.20 0.05 -0.09 -0.04 1.21 1.33 3da6A1 ILE 359 HG23 0.40 -0.01 -0.08 -0.04 0.93 1.20 3da6A1 ILE 359 HD13 0.25 -0.00 -0.15 -0.04 0.88 0.93 3da6A1 ASN 360 H 0.13 0.61 -0.04 -0.55 8.53 8.69 3da6A1 ASN 360 HA 0.25 0.12 0.18 -0.75 4.76 4.55 3da6A1 ASN 360 HB2 0.01 -0.07 0.12 -0.04 2.88 2.90 3da6A1 ASN 360 HB3 0.08 0.06 -0.08 -0.04 2.79 2.81 3da6A1 ASN 360 HD21 -0.05 -0.13 -0.12 -0.04 7.03 6.70 3da6A1 ASN 360 HD22 -0.01 0.29 -0.59 -0.04 7.74 7.38 3da6A1 VAL 361 H -0.12 0.19 -0.57 -0.55 8.24 7.19 3da6A1 VAL 361 HA -0.23 0.06 0.45 -0.75 4.13 3.67 3da6A1 VAL 361 HB -0.55 -0.04 0.07 -0.04 2.12 1.56 3da6A1 VAL 361 HG13 -0.19 0.02 -0.01 -0.04 0.97 0.75 3da6A1 VAL 361 HG23 -1.01 0.02 -0.10 -0.04 0.95 -0.18 3da6A1 TRP 362 H -0.17 0.38 -0.20 -0.55 7.97 7.43 3da6A1 TRP 362 HA -0.23 0.10 0.54 -0.75 4.62 4.28 3da6A1 TRP 362 HB2 -1.27 0.10 0.01 -0.04 3.23 2.03 3da6A1 TRP 362 HB3 -0.81 -0.05 0.05 -0.04 3.23 2.38 3da6A1 TRP 362 HD1 -0.08 0.22 0.00 -0.04 7.22 7.32 3da6A1 TRP 362 HE1 -0.05 -0.04 -0.14 -0.04 10.20 9.93 3da6A1 TRP 362 HE3 -0.22 0.05 0.00 -0.04 7.59 7.38 3da6A1 TRP 362 HZ2 -0.03 -0.06 0.06 -0.04 7.44 7.36 3da6A1 TRP 362 HZ3 -0.32 -0.02 -0.03 -0.04 7.13 6.72 3da6A1 TRP 362 HH2 -0.18 -0.07 -0.04 -0.04 7.19 6.86 3da6A1 TYR 363 H 0.07 0.26 -0.47 -0.55 8.29 7.60 3da6A1 TYR 363 HA 0.21 -0.06 0.19 -0.75 4.56 4.15 3da6A1 TYR 363 HB2 0.07 0.04 0.17 -0.04 3.06 3.31 3da6A1 TYR 363 HB3 0.03 0.01 0.06 -0.04 2.98 3.04 3da6A1 TYR 363 HD2 0.13 0.12 -0.14 -0.04 7.15 7.22 3da6A1 TYR 363 HE2 0.09 -0.05 -0.09 -0.04 6.85 6.77 3da6A1 ASP 364 H -0.48 0.14 0.03 -0.55 8.40 7.55 3da6A1 ASP 364 HA 0.07 0.12 0.65 -0.75 4.63 4.71 3da6A1 ASP 364 HB2 0.11 0.33 -0.24 -0.04 2.71 2.87 3da6A1 ASP 364 HB3 0.11 -0.09 0.05 -0.04 2.70 2.72 3da6A1 PRO 365 HA -0.01 0.04 0.34 -0.51 4.44 4.30 3da6A1 PRO 365 HB2 0.07 0.00 0.04 -0.04 2.28 2.35 3da6A1 PRO 365 HB3 0.12 0.02 0.08 -0.04 2.02 2.19 3da6A1 PRO 365 HG2 0.13 0.04 0.06 -0.04 2.03 2.22 3da6A1 PRO 365 HG3 0.30 0.03 0.05 -0.04 2.03 2.37 3da6A1 PRO 365 HD2 0.08 0.10 0.16 -0.04 3.68 3.98 3da6A1 PRO 365 HD3 0.19 0.19 0.11 -0.04 3.65 4.10 3da6A1 ALA 366 H 0.03 0.14 -0.16 -0.55 8.40 7.86 3da6A1 ALA 366 HA 0.02 0.03 -0.06 -0.75 4.34 3.59 3da6A1 ALA 366 HB3 0.00 0.10 -0.02 -0.04 1.41 1.45 3da6A1 ARG 383 HA -0.05 -0.05 0.16 -0.75 4.34 3.65 3da6A1 ARG 383 HB2 -0.37 -0.02 -0.12 -0.04 1.90 1.35 3da6A1 ARG 383 HB3 -0.31 -0.02 0.04 -0.04 1.80 1.47 3da6A1 ARG 383 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 3da6A1 ARG 383 HG3 -0.00 0.01 0.01 -0.04 1.67 1.66 3da6A1 ARG 383 HD2 -0.12 -0.01 0.01 -0.04 3.22 3.06 3da6A1 ARG 383 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 3da6A1 GLU 384 H -0.17 0.09 0.09 -0.55 8.60 8.07 3da6A1 GLU 384 HA 0.04 0.11 0.79 -0.75 4.29 4.48 3da6A1 GLU 384 HB2 -0.09 -0.03 0.11 -0.04 2.09 2.05 3da6A1 GLU 384 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.97 3da6A1 GLU 384 HG2 0.00 0.03 -0.05 -0.04 2.34 2.27 3da6A1 GLU 384 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.31 3da6A1 HIS 385 H 0.15 0.19 0.15 -0.55 8.41 8.35 3da6A1 HIS 385 HA -0.26 0.17 0.83 -0.75 4.63 4.62 3da6A1 HIS 385 HB2 -2.28 0.01 -0.04 -0.04 3.26 0.91 3da6A1 HIS 385 HB3 -0.78 -0.11 0.06 -0.04 3.20 2.33 3da6A1 HIS 385 HD2 -0.38 -0.08 -0.01 -0.04 6.97 6.46 3da6A1 HIS 385 HE1 -0.34 0.08 -0.13 -0.04 7.75 7.32 3da6A1 THR 386 H -0.05 0.12 0.12 -0.55 8.28 7.92 3da6A1 THR 386 HA 0.09 0.20 0.80 -0.75 4.39 4.73 3da6A1 THR 386 HB 0.04 -0.01 0.14 -0.04 4.32 4.44 3da6A1 THR 386 HG23 -0.00 0.05 0.06 -0.04 1.22 1.28 3da6A1 ILE 387 H 0.14 0.18 0.13 -0.55 8.25 8.16 3da6A1 ILE 387 HA 0.36 0.25 0.41 -0.75 4.18 4.44 3da6A1 ILE 387 HB 0.11 -0.13 0.12 -0.04 1.89 1.95 3da6A1 ILE 387 HG12 0.18 0.07 0.02 -0.04 1.49 1.71 3da6A1 ILE 387 HG13 0.13 -0.11 0.16 -0.04 1.21 1.34 3da6A1 ILE 387 HG23 0.27 0.12 -0.12 -0.04 0.93 1.15 3da6A1 ILE 387 HD13 0.10 0.02 0.07 -0.04 0.88 1.03 3da6A1 GLU 388 H 0.05 0.11 -0.04 -0.55 8.60 8.17 3da6A1 GLU 388 HA -0.05 0.11 0.42 -0.75 4.29 4.01 3da6A1 GLU 388 HB2 -0.01 0.02 0.09 -0.04 2.09 2.16 3da6A1 GLU 388 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 3da6A1 GLU 388 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.15 3da6A1 GLU 388 HG3 -0.05 0.04 0.02 -0.04 2.34 2.30 3da6A1 GLU 389 H -0.04 -0.01 -0.41 -0.55 8.60 7.60 3da6A1 GLU 389 HA -0.14 0.07 0.52 -0.75 4.29 3.98 3da6A1 GLU 389 HB2 -0.19 -0.04 0.16 -0.04 2.09 1.97 3da6A1 GLU 389 HB3 -0.39 0.08 0.04 -0.04 1.99 1.67 3da6A1 GLU 389 HG2 -0.12 0.07 0.02 -0.04 2.34 2.27 3da6A1 GLU 389 HG3 -0.08 -0.09 -0.01 -0.04 2.34 2.13 3da6A1 TRP 390 H 0.09 0.59 -0.08 -0.55 7.97 8.02 3da6A1 TRP 390 HA -0.12 0.03 0.34 -0.75 4.62 4.11 3da6A1 TRP 390 HB2 0.11 0.18 0.18 -0.04 3.23 3.66 3da6A1 TRP 390 HB3 0.15 -0.06 -0.04 -0.04 3.23 3.24 3da6A1 TRP 390 HD1 0.10 -0.00 -0.36 -0.04 7.22 6.91 3da6A1 TRP 390 HE1 0.11 -0.06 0.08 -0.04 10.20 10.28 3da6A1 TRP 390 HE3 -0.15 -0.06 -0.00 -0.04 7.59 7.33 3da6A1 TRP 390 HZ2 0.16 0.14 0.06 -0.04 7.44 7.76 3da6A1 TRP 390 HZ3 -0.52 0.01 -0.08 -0.04 7.13 6.50 3da6A1 TRP 390 HH2 0.13 0.10 -0.01 -0.04 7.19 7.36 3da6A1 LYS 391 H 0.15 0.60 -0.09 -0.55 8.42 8.52 3da6A1 LYS 391 HA 0.18 -0.01 0.40 -0.75 4.32 4.14 3da6A1 LYS 391 HB2 -0.71 0.02 0.02 -0.04 1.87 1.17 3da6A1 LYS 391 HB3 -0.22 0.11 0.09 -0.04 1.79 1.72 3da6A1 LYS 391 HG2 -0.18 -0.03 -0.21 -0.04 1.46 1.00 3da6A1 LYS 391 HG3 -1.08 -0.03 -0.03 -0.04 1.46 0.28 3da6A1 LYS 391 HD2 -0.78 -0.06 -0.05 -0.04 1.69 0.76 3da6A1 LYS 391 HD3 -0.30 -0.06 -0.04 -0.04 1.68 1.23 3da6A1 LYS 391 HE2 -0.17 0.21 0.05 -0.04 2.99 3.03 3da6A1 LYS 391 HE3 -0.40 0.21 0.04 -0.04 2.99 2.79 3da6A1 GLU 392 H -0.04 0.41 -0.17 -0.55 8.60 8.25 3da6A1 GLU 392 HA 0.02 0.00 0.44 -0.75 4.29 3.99 3da6A1 GLU 392 HB2 -0.06 0.08 0.12 -0.04 2.09 2.18 3da6A1 GLU 392 HB3 -0.07 0.06 0.01 -0.04 1.99 1.96 3da6A1 GLU 392 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 3da6A1 GLU 392 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 3da6A1 LEU 393 H -0.03 0.41 -0.25 -0.55 8.37 7.96 3da6A1 LEU 393 HA -0.03 0.04 0.35 -0.75 4.35 3.95 3da6A1 LEU 393 HB2 -0.08 0.11 0.15 -0.04 1.64 1.78 3da6A1 LEU 393 HB3 -0.55 -0.01 -0.03 -0.04 1.64 1.01 3da6A1 LEU 393 HG -0.38 0.03 0.03 -0.04 1.64 1.27 3da6A1 LEU 393 HD13 -1.19 -0.02 -0.11 -0.04 0.93 -0.43 3da6A1 LEU 393 HD23 -0.31 -0.01 -0.02 -0.04 0.89 0.51 3da6A1 ILE 394 H 0.24 0.54 -0.16 -0.55 8.25 8.33 3da6A1 ILE 394 HA 0.37 0.06 0.29 -0.75 4.18 4.13 3da6A1 ILE 394 HB 0.52 0.05 0.09 -0.04 1.89 2.50 3da6A1 ILE 394 HG12 0.31 -0.02 -0.11 -0.04 1.49 1.63 3da6A1 ILE 394 HG13 0.43 -0.01 -0.04 -0.04 1.21 1.55 3da6A1 ILE 394 HG23 0.38 -0.01 -0.20 -0.04 0.93 1.06 3da6A1 ILE 394 HD13 0.23 -0.00 -0.18 -0.04 0.88 0.88 3da6A1 TYR 395 H 0.17 0.77 -0.04 -0.55 8.29 8.63 3da6A1 TYR 395 HA -0.76 -0.02 0.30 -0.75 4.56 3.32 3da6A1 TYR 395 HB2 -0.51 0.09 0.10 -0.04 3.06 2.70 3da6A1 TYR 395 HB3 -0.21 0.08 0.10 -0.04 2.98 2.91 3da6A1 TYR 395 HD2 -0.95 0.03 -0.08 -0.04 7.15 6.10 3da6A1 TYR 395 HE2 -0.12 0.04 -0.15 -0.04 6.85 6.58 3da6A1 LYS 396 H 0.04 0.50 -0.47 -0.55 8.42 7.94 3da6A1 LYS 396 HA -0.18 -0.07 0.37 -0.75 4.32 3.70 3da6A1 LYS 396 HB2 0.04 0.15 0.13 -0.04 1.87 2.14 3da6A1 LYS 396 HB3 0.01 -0.05 -0.13 -0.04 1.79 1.58 3da6A1 LYS 396 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 3da6A1 LYS 396 HG3 0.05 0.00 0.02 -0.04 1.46 1.50 3da6A1 LYS 396 HD2 -0.00 0.00 -0.16 -0.04 1.69 1.49 3da6A1 LYS 396 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3da6A1 LYS 396 HE2 0.00 -0.07 -0.06 -0.04 2.99 2.83 3da6A1 LYS 396 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 3da6A1 GLU 397 H 0.10 0.54 -0.01 -0.55 8.60 8.69 3da6A1 GLU 397 HA 0.02 0.03 0.48 -0.75 4.29 4.06 3da6A1 GLU 397 HB2 0.17 0.11 0.20 -0.04 2.09 2.53 3da6A1 GLU 397 HB3 0.04 -0.00 -0.11 -0.04 1.99 1.88 3da6A1 GLU 397 HG2 0.16 -0.00 0.02 -0.04 2.34 2.47 3da6A1 GLU 397 HG3 -0.12 -0.02 -0.07 -0.04 2.34 2.08 3da6A1 VAL 398 H -0.02 0.56 -0.16 -0.55 8.24 8.07 3da6A1 VAL 398 HA -0.00 0.01 0.39 -0.75 4.13 3.77 3da6A1 VAL 398 HB -0.26 0.16 0.08 -0.04 2.12 2.06 3da6A1 VAL 398 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.70 3da6A1 VAL 398 HG23 0.11 0.08 -0.09 -0.04 0.95 1.00 3da6A1 MET 399 H -0.32 0.53 -0.05 -0.55 8.47 8.08 3da6A1 MET 399 HA -0.12 0.05 0.42 -0.75 4.52 4.11 3da6A1 MET 399 HB2 -0.38 -0.04 0.11 -0.04 2.15 1.80 3da6A1 MET 399 HB3 -0.20 -0.06 0.08 -0.04 2.03 1.82 3da6A1 MET 399 HG2 -1.14 0.18 0.04 -0.04 2.63 1.68 3da6A1 MET 399 HG3 -0.79 -0.10 -0.03 -0.04 2.56 1.60 3da6A1 MET 399 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 3da6A1 ASN 400 H -0.09 0.53 -0.34 -0.55 8.53 8.08 3da6A1 ASN 400 HA -0.02 0.08 0.30 -0.75 4.76 4.37 3da6A1 ASN 400 HB2 -0.02 0.39 0.11 -0.04 2.88 3.32 3da6A1 ASN 400 HB3 -0.01 -0.12 0.14 -0.04 2.79 2.75 3da6A1 ASN 400 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 3da6A1 ASN 400 HD22 -0.01 -0.08 0.10 -0.04 7.74 7.71 3da6A1 SER 401 H -0.08 0.07 -0.46 -0.55 8.46 7.45 3da6A1 SER 401 HA -0.02 0.11 0.14 -0.75 4.49 3.97 3da6A1 SER 401 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.87 3da6A1 SER 401 HB3 -0.04 0.06 -0.05 -0.04 3.93 3.85