============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 59 0.900 -2.548 37.409 -11.383 -99.200 -91.000 HIS 103 0.900 -17.052 53.539 -9.099 -99.200 -91.000 TYR 111 0.840 -4.526 56.897 -12.328 -99.200 -91.000 PHE 154 1.000 33.062 51.557 -34.521 -99.200 -91.000 PHE 196 1.000 27.518 52.975 -43.653 -99.200 -91.000 HIS 208 0.900 31.693 24.620 -58.782 -99.200 -91.000 PHE 249 1.000 12.699 8.818 -71.014 -99.200 -91.000 PHE 257 1.000 19.470 20.053 -63.440 -99.200 -91.000 HIS 284 0.900 30.016 20.998 -64.928 -99.200 -91.000 TYR 285 0.840 26.362 21.565 -67.569 -99.200 -91.000 TYR 292 0.840 29.378 35.241 -55.994 -99.200 -91.000 PHE 343 1.000 30.860 41.895 -47.182 -99.200 -91.000 HIS 363 0.900 24.502 33.619 -24.997 -99.200 -91.000 PHE 388 1.000 16.580 67.131 -28.131 -99.200 -91.000 TRP 390 1.040 16.228 69.128 -22.096 -99.200 -91.000 TRP6 390 1.020 18.145 68.998 -23.481 -99.200 -91.000 TYR 406 0.840 -5.061 69.585 -15.479 -99.200 -91.000 PHE 421 1.000 -0.473 60.444 -14.912 -99.200 -91.000 HIS 484 0.900 2.473 56.374 -29.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6dA1 ARG 17 HA -0.01 0.30 0.41 -0.75 4.34 4.28 1a6dA1 ARG 17 HB2 -0.01 -0.12 0.15 -0.04 1.90 1.88 1a6dA1 ARG 17 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 1a6dA1 ARG 17 HG2 -0.00 0.08 -0.06 -0.04 1.67 1.65 1a6dA1 ARG 17 HG3 -0.00 -0.05 -0.05 -0.04 1.67 1.52 1a6dA1 ARG 17 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.10 1a6dA1 ARG 17 HD3 0.00 -0.02 -0.36 -0.04 3.22 2.80 1a6dA1 GLU 18 H -0.00 0.55 0.34 -0.55 8.60 8.94 1a6dA1 GLU 18 HA 0.00 0.15 0.75 -0.75 4.29 4.44 1a6dA1 GLU 18 HB2 0.01 -0.08 0.02 -0.04 2.09 2.01 1a6dA1 GLU 18 HB3 0.01 -0.07 -0.14 -0.04 1.99 1.75 1a6dA1 GLU 18 HG2 0.01 0.07 -0.04 -0.04 2.34 2.33 1a6dA1 GLU 18 HG3 0.01 0.04 -0.32 -0.04 2.34 2.03 1a6dA1 GLN 19 H 0.00 0.19 0.18 -0.55 8.47 8.30 1a6dA1 GLN 19 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1a6dA1 GLN 19 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1a6dA1 GLN 19 HA 0.00 0.34 1.16 -0.75 4.36 5.11 1a6dA1 GLN 19 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 1a6dA1 GLN 19 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1a6dA1 GLN 19 HG2 0.00 0.02 0.00 -0.04 2.40 2.39 1a6dA1 GLN 19 HG3 0.00 0.01 -0.02 -0.04 2.39 2.35 1a6dA1 GLY 20 H -0.00 0.55 0.35 -0.55 8.43 8.78 1a6dA1 GLY 20 HA2 -0.01 0.13 0.43 -0.51 4.01 4.05 1a6dA1 GLY 20 HA3 -0.00 -0.04 0.42 -0.51 4.01 3.88 1a6dA1 LYS 21 H -0.01 0.17 0.23 -0.55 8.42 8.26 1a6dA1 LYS 21 HA -0.01 0.10 0.44 -0.75 4.32 4.10 1a6dA1 LYS 21 HB2 -0.00 -0.02 0.20 -0.04 1.87 2.00 1a6dA1 LYS 21 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 1a6dA1 LYS 21 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 1a6dA1 LYS 21 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.53 1a6dA1 LYS 21 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1a6dA1 LYS 21 HD3 -0.00 0.06 0.03 -0.04 1.68 1.73 1a6dA1 LYS 21 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 1a6dA1 LYS 21 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.94 1a6dA1 ASN 22 H 0.00 0.19 0.01 -0.55 8.53 8.19 1a6dA1 ASN 22 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 1a6dA1 ASN 22 HD22 0.01 -0.08 0.01 -0.04 7.74 7.63 1a6dA1 ASN 22 HA 0.01 0.04 0.37 -0.75 4.76 4.42 1a6dA1 ASN 22 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 1a6dA1 ASN 22 HB3 0.01 0.08 0.15 -0.04 2.79 2.99 1a6dA1 ALA 23 H 0.01 0.30 -0.68 -0.55 8.40 7.48 1a6dA1 ALA 23 HA 0.02 0.01 0.18 -0.75 4.34 3.80 1a6dA1 ALA 23 HB3 0.01 0.03 -0.48 -0.04 1.41 0.93 1a6dA1 GLN 24 H 0.00 0.56 -0.17 -0.55 8.47 8.32 1a6dA1 GLN 24 HE21 -0.08 -0.12 0.03 -0.04 6.97 6.77 1a6dA1 GLN 24 HE22 -0.04 0.28 0.03 -0.04 7.69 7.92 1a6dA1 GLN 24 HA 0.01 0.11 0.48 -0.75 4.36 4.21 1a6dA1 GLN 24 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 1a6dA1 GLN 24 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1a6dA1 GLN 24 HG2 -0.01 0.28 0.07 -0.04 2.40 2.69 1a6dA1 GLN 24 HG3 -0.01 0.12 0.05 -0.04 2.39 2.51 1a6dA1 ARG 25 H 0.00 0.76 0.08 -0.55 8.46 8.75 1a6dA1 ARG 25 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1a6dA1 ARG 25 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 1a6dA1 ARG 25 HB3 0.00 0.05 0.11 -0.04 1.80 1.92 1a6dA1 ARG 25 HG2 -0.00 -0.03 -0.15 -0.04 1.67 1.44 1a6dA1 ARG 25 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1a6dA1 ARG 25 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1a6dA1 ARG 25 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1a6dA1 ASN 26 H 0.01 0.42 -0.38 -0.55 8.53 8.04 1a6dA1 ASN 26 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 1a6dA1 ASN 26 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 1a6dA1 ASN 26 HA -0.00 -0.00 0.34 -0.75 4.76 4.34 1a6dA1 ASN 26 HB2 0.03 0.50 0.17 -0.04 2.88 3.55 1a6dA1 ASN 26 HB3 0.08 0.02 -0.06 -0.04 2.79 2.79 1a6dA1 ASN 27 H 0.03 0.51 -0.13 -0.55 8.53 8.40 1a6dA1 ASN 27 HD21 0.04 -0.13 -0.11 -0.04 7.03 6.78 1a6dA1 ASN 27 HD22 0.03 0.14 -0.06 -0.04 7.74 7.82 1a6dA1 ASN 27 HA 0.06 -0.08 0.50 -0.75 4.76 4.49 1a6dA1 ASN 27 HB2 0.03 0.17 0.18 -0.04 2.88 3.22 1a6dA1 ASN 27 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 1a6dA1 ILE 28 H 0.00 0.65 -0.12 -0.55 8.25 8.24 1a6dA1 ILE 28 HA 0.00 0.01 0.42 -0.75 4.18 3.86 1a6dA1 ILE 28 HB -0.00 0.12 0.15 -0.04 1.89 2.11 1a6dA1 ILE 28 HG12 0.02 -0.07 0.01 -0.04 1.49 1.41 1a6dA1 ILE 28 HG13 0.01 0.18 0.05 -0.04 1.21 1.41 1a6dA1 ILE 28 HG23 0.00 -0.03 -0.23 -0.04 0.93 0.64 1a6dA1 ILE 28 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1a6dA1 GLU 29 H -0.02 0.63 -0.10 -0.55 8.60 8.56 1a6dA1 GLU 29 HA -0.03 0.00 0.37 -0.75 4.29 3.88 1a6dA1 GLU 29 HB2 -0.05 0.12 0.17 -0.04 2.09 2.29 1a6dA1 GLU 29 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.86 1a6dA1 GLU 29 HG2 -0.02 0.38 0.12 -0.04 2.34 2.78 1a6dA1 GLU 29 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.19 1a6dA1 ALA 30 H -0.13 0.55 -0.28 -0.55 8.40 7.99 1a6dA1 ALA 30 HA -0.19 -0.00 0.40 -0.75 4.34 3.78 1a6dA1 ALA 30 HB3 -0.50 0.02 0.08 -0.04 1.41 0.97 1a6dA1 ALA 31 H -0.06 0.63 -0.11 -0.55 8.40 8.31 1a6dA1 ALA 31 HA -0.02 -0.03 0.31 -0.75 4.34 3.84 1a6dA1 ALA 31 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1a6dA1 LYS 32 H -0.03 0.63 -0.21 -0.55 8.42 8.27 1a6dA1 LYS 32 HA -0.02 -0.03 0.41 -0.75 4.32 3.92 1a6dA1 LYS 32 HB2 -0.02 0.05 0.10 -0.04 1.87 1.97 1a6dA1 LYS 32 HB3 -0.02 0.15 0.14 -0.04 1.79 2.02 1a6dA1 LYS 32 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.37 1a6dA1 LYS 32 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1a6dA1 LYS 32 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 1a6dA1 LYS 32 HD3 -0.02 -0.01 -0.28 -0.04 1.68 1.33 1a6dA1 LYS 32 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1a6dA1 LYS 32 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1a6dA1 ALA 33 H -0.04 0.53 -0.18 -0.55 8.40 8.16 1a6dA1 ALA 33 HA -0.02 0.01 0.39 -0.75 4.34 3.97 1a6dA1 ALA 33 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1a6dA1 ILE 34 H -0.03 0.52 -0.11 -0.55 8.25 8.09 1a6dA1 ILE 34 HA -0.01 0.05 0.43 -0.75 4.18 3.90 1a6dA1 ILE 34 HB -0.01 -0.01 0.09 -0.04 1.89 1.93 1a6dA1 ILE 34 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1a6dA1 ILE 34 HG13 0.00 -0.03 0.00 -0.04 1.21 1.14 1a6dA1 ILE 34 HG23 -0.00 0.07 -0.13 -0.04 0.93 0.83 1a6dA1 ILE 34 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.80 1a6dA1 ALA 35 H -0.01 0.46 -0.26 -0.55 8.40 8.04 1a6dA1 ALA 35 HA -0.01 -0.01 0.40 -0.75 4.34 3.98 1a6dA1 ALA 35 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 1a6dA1 ASP 36 H -0.01 0.59 -0.11 -0.55 8.40 8.31 1a6dA1 ASP 36 HA -0.01 -0.01 0.44 -0.75 4.63 4.30 1a6dA1 ASP 36 HB2 -0.01 0.23 0.19 -0.04 2.71 3.08 1a6dA1 ASP 36 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.65 1a6dA1 ALA 37 H -0.01 0.31 -0.42 -0.55 8.40 7.73 1a6dA1 ALA 37 HA -0.00 0.04 0.32 -0.75 4.34 3.94 1a6dA1 ALA 37 HB3 -0.00 0.05 0.04 -0.04 1.41 1.46 1a6dA1 VAL 38 H -0.00 0.33 -0.47 -0.55 8.24 7.55 1a6dA1 VAL 38 HA -0.00 0.23 0.94 -0.75 4.13 4.55 1a6dA1 VAL 38 HB -0.00 -0.13 0.04 -0.04 2.12 1.99 1a6dA1 VAL 38 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 1a6dA1 VAL 38 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1a6dA1 ARG 39 H -0.00 0.39 0.00 -0.55 8.46 8.30 1a6dA1 ARG 39 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 1a6dA1 ARG 39 HB2 -0.01 0.10 0.19 -0.04 1.90 2.14 1a6dA1 ARG 39 HB3 -0.00 0.03 0.20 -0.04 1.80 1.98 1a6dA1 ARG 39 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.55 1a6dA1 ARG 39 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1a6dA1 ARG 39 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 1a6dA1 ARG 39 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1a6dA1 THR 40 H -0.00 0.20 -0.19 -0.55 8.28 7.74 1a6dA1 THR 40 HA -0.00 0.09 0.28 -0.75 4.39 4.00 1a6dA1 THR 40 HB 0.00 0.01 0.18 -0.04 4.32 4.47 1a6dA1 THR 40 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1a6dA1 THR 41 H -0.00 0.62 -0.49 -0.55 8.28 7.87 1a6dA1 THR 41 HA 0.00 0.18 0.85 -0.75 4.39 4.67 1a6dA1 THR 41 HB 0.00 0.05 0.23 -0.04 4.32 4.56 1a6dA1 THR 41 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 1a6dA1 LEU 42 H 0.00 0.49 0.02 -0.55 8.37 8.33 1a6dA1 LEU 42 HA 0.00 -0.11 0.47 -0.75 4.35 3.96 1a6dA1 LEU 42 HB2 -0.00 0.10 0.15 -0.04 1.64 1.85 1a6dA1 LEU 42 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1a6dA1 LEU 42 HG 0.00 -0.04 -0.17 -0.04 1.64 1.39 1a6dA1 LEU 42 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.85 1a6dA1 LEU 42 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1a6dA1 GLY 43 H 0.01 0.05 0.23 -0.55 8.43 8.17 1a6dA1 GLY 43 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 1a6dA1 GLY 43 HA3 0.01 0.16 0.58 -0.51 4.01 4.26 1a6dA1 PRO 44 HA 0.01 -0.00 0.03 -0.51 4.44 3.97 1a6dA1 PRO 44 HB2 0.01 0.08 -0.10 -0.04 2.28 2.22 1a6dA1 PRO 44 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1a6dA1 PRO 44 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 1a6dA1 PRO 44 HG3 0.02 0.01 0.13 -0.04 2.03 2.14 1a6dA1 PRO 44 HD2 0.01 0.18 0.15 -0.04 3.68 3.98 1a6dA1 PRO 44 HD3 0.02 0.02 0.26 -0.04 3.65 3.90 1a6dA1 LYS 45 H 0.01 0.07 -0.46 -0.55 8.42 7.48 1a6dA1 LYS 45 HA 0.01 0.20 0.82 -0.75 4.32 4.60 1a6dA1 LYS 45 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.74 1a6dA1 LYS 45 HB3 0.01 0.09 0.08 -0.04 1.79 1.93 1a6dA1 LYS 45 HG2 0.01 -0.04 -0.37 -0.04 1.46 1.02 1a6dA1 LYS 45 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 1a6dA1 LYS 45 HD2 0.01 0.03 0.06 -0.04 1.69 1.74 1a6dA1 LYS 45 HD3 0.01 0.07 0.03 -0.04 1.68 1.74 1a6dA1 LYS 45 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1a6dA1 LYS 45 HE3 0.01 -0.12 -0.04 -0.04 2.99 2.80 1a6dA1 GLY 46 H 0.01 0.17 -0.41 -0.55 8.43 7.65 1a6dA1 GLY 46 HA2 0.00 0.20 0.51 -0.51 4.01 4.22 1a6dA1 GLY 46 HA3 0.01 0.11 0.20 -0.51 4.01 3.82 1a6dA1 MET 47 H 0.00 0.61 0.33 -0.55 8.47 8.87 1a6dA1 MET 47 HA 0.01 0.09 0.74 -0.75 4.52 4.60 1a6dA1 MET 47 HB2 0.00 -0.01 0.03 -0.04 2.15 2.14 1a6dA1 MET 47 HB3 0.01 -0.03 0.14 -0.04 2.03 2.10 1a6dA1 MET 47 HG2 0.00 0.14 0.03 -0.04 2.63 2.77 1a6dA1 MET 47 HG3 0.00 -0.06 0.04 -0.04 2.56 2.51 1a6dA1 MET 47 HE3 0.01 -0.03 0.03 -0.04 2.10 2.07 1a6dA1 ASP 48 H 0.01 0.09 0.15 -0.55 8.40 8.10 1a6dA1 ASP 48 HA 0.00 0.27 0.90 -0.75 4.63 5.04 1a6dA1 ASP 48 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.64 1a6dA1 ASP 48 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1a6dA1 LYS 49 H 0.00 0.54 0.33 -0.55 8.42 8.74 1a6dA1 LYS 49 HA 0.01 0.17 0.85 -0.75 4.32 4.58 1a6dA1 LYS 49 HB2 0.00 -0.08 0.01 -0.04 1.87 1.75 1a6dA1 LYS 49 HB3 0.00 0.04 0.02 -0.04 1.79 1.82 1a6dA1 LYS 49 HG2 0.00 0.00 -0.16 -0.04 1.46 1.27 1a6dA1 LYS 49 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 1a6dA1 LYS 49 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1a6dA1 LYS 49 HD3 0.00 0.14 -0.28 -0.04 1.68 1.50 1a6dA1 LYS 49 HE2 0.00 0.01 -0.32 -0.04 2.99 2.64 1a6dA1 LYS 49 HE3 0.00 0.14 -0.08 -0.04 2.99 3.01 1a6dA1 MET 50 H 0.01 0.21 0.14 -0.55 8.47 8.29 1a6dA1 MET 50 HA 0.02 0.25 1.07 -0.75 4.52 5.10 1a6dA1 MET 50 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 1a6dA1 MET 50 HB3 0.02 0.00 0.15 -0.04 2.03 2.16 1a6dA1 MET 50 HG2 0.03 -0.01 -0.25 -0.04 2.63 2.36 1a6dA1 MET 50 HG3 0.04 -0.01 -0.06 -0.04 2.56 2.49 1a6dA1 MET 50 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.04 1a6dA1 LEU 51 H 0.01 0.84 0.33 -0.55 8.37 9.00 1a6dA1 LEU 51 HA 0.01 0.15 0.89 -0.75 4.35 4.65 1a6dA1 LEU 51 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 1a6dA1 LEU 51 HB3 0.00 0.06 -0.05 -0.04 1.64 1.61 1a6dA1 LEU 51 HG -0.00 -0.05 -0.33 -0.04 1.64 1.22 1a6dA1 LEU 51 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1a6dA1 LEU 51 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1a6dA1 VAL 52 H 0.01 0.24 0.12 -0.55 8.24 8.06 1a6dA1 VAL 52 HA 0.02 0.25 0.84 -0.75 4.13 4.49 1a6dA1 VAL 52 HB 0.02 -0.04 -0.16 -0.04 2.12 1.90 1a6dA1 VAL 52 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1a6dA1 VAL 52 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1a6dA1 ASP 53 H 0.02 0.24 -0.00 -0.55 8.40 8.10 1a6dA1 ASP 53 HA 0.01 0.27 0.88 -0.75 4.63 5.04 1a6dA1 ASP 53 HB2 0.01 0.00 0.15 -0.04 2.71 2.82 1a6dA1 ASP 53 HB3 0.01 0.13 -0.00 -0.04 2.70 2.80 1a6dA1 SER 54 H 0.01 -0.07 0.12 -0.55 8.46 7.97 1a6dA1 SER 54 HA 0.01 0.25 0.79 -0.75 4.49 4.79 1a6dA1 SER 54 HB2 0.01 0.05 0.03 -0.04 3.95 3.99 1a6dA1 SER 54 HB3 0.01 0.11 0.01 -0.04 3.93 4.01 1a6dA1 ILE 55 H 0.01 -0.01 0.16 -0.55 8.25 7.86 1a6dA1 ILE 55 HA 0.01 0.30 0.85 -0.75 4.18 4.59 1a6dA1 ILE 55 HB 0.01 -0.09 0.18 -0.04 1.89 1.95 1a6dA1 ILE 55 HG12 0.01 0.08 -0.04 -0.04 1.49 1.49 1a6dA1 ILE 55 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.06 1a6dA1 ILE 55 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 1a6dA1 ILE 55 HD13 0.00 0.01 0.00 -0.04 0.88 0.86 1a6dA1 GLY 56 H 0.01 0.05 0.13 -0.55 8.43 8.07 1a6dA1 GLY 56 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 1a6dA1 GLY 56 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1a6dA1 ASP 57 H 0.02 -0.04 -0.14 -0.55 8.40 7.69 1a6dA1 ASP 57 HA 0.02 -0.20 0.20 -0.75 4.63 3.89 1a6dA1 ASP 57 HB2 0.03 0.43 -0.47 -0.04 2.71 2.66 1a6dA1 ASP 57 HB3 0.04 -0.30 0.28 -0.04 2.70 2.69 1a6dA1 ILE 58 H 0.08 0.17 0.15 -0.55 8.25 8.11 1a6dA1 ILE 58 HA 0.05 0.35 0.92 -0.75 4.18 4.74 1a6dA1 ILE 58 HB 0.21 -0.03 0.08 -0.04 1.89 2.11 1a6dA1 ILE 58 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 1a6dA1 ILE 58 HG13 0.05 -0.09 0.02 -0.04 1.21 1.14 1a6dA1 ILE 58 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1a6dA1 ILE 58 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1a6dA1 ILE 59 H 0.02 0.74 0.38 -0.55 8.25 8.83 1a6dA1 ILE 59 HA -0.16 0.11 0.81 -0.75 4.18 4.19 1a6dA1 ILE 59 HB -0.02 0.03 0.11 -0.04 1.89 1.97 1a6dA1 ILE 59 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.34 1a6dA1 ILE 59 HG13 -0.02 0.04 -0.39 -0.04 1.21 0.80 1a6dA1 ILE 59 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.57 1a6dA1 ILE 59 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 1a6dA1 ILE 60 H -0.14 0.22 0.12 -0.55 8.25 7.91 1a6dA1 ILE 60 HA -0.00 0.43 1.11 -0.75 4.18 4.97 1a6dA1 ILE 60 HB 0.01 -0.01 0.17 -0.04 1.89 2.03 1a6dA1 ILE 60 HG12 0.05 0.06 -0.10 -0.04 1.49 1.46 1a6dA1 ILE 60 HG13 0.09 -0.13 -0.39 -0.04 1.21 0.74 1a6dA1 ILE 60 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1a6dA1 ILE 60 HD13 0.15 -0.00 -0.06 -0.04 0.88 0.93 1a6dA1 SER 61 H -0.01 0.59 0.28 -0.55 8.46 8.77 1a6dA1 SER 61 HA -0.01 0.12 0.68 -0.75 4.49 4.52 1a6dA1 SER 61 HB2 -0.03 0.07 -0.20 -0.04 3.95 3.75 1a6dA1 SER 61 HB3 -0.01 0.10 -0.05 -0.04 3.93 3.92 1a6dA1 ASN 62 H -0.01 0.01 0.24 -0.55 8.53 8.23 1a6dA1 ASN 62 HD21 0.00 0.15 0.18 -0.04 7.03 7.32 1a6dA1 ASN 62 HD22 0.00 0.51 0.15 -0.04 7.74 8.36 1a6dA1 ASN 62 HA 0.00 0.33 0.84 -0.75 4.76 5.17 1a6dA1 ASN 62 HB2 0.00 0.05 -0.03 -0.04 2.88 2.86 1a6dA1 ASN 62 HB3 0.00 -0.14 0.05 -0.04 2.79 2.66 1a6dA1 ASP 63 H -0.01 -0.14 0.14 -0.55 8.40 7.85 1a6dA1 ASP 63 HA -0.00 0.09 0.44 -0.75 4.63 4.40 1a6dA1 ASP 63 HB2 -0.01 0.08 0.15 -0.04 2.71 2.88 1a6dA1 ASP 63 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.79 1a6dA1 GLY 64 H -0.00 0.22 0.24 -0.55 8.43 8.34 1a6dA1 GLY 64 HA2 -0.00 0.19 0.32 -0.51 4.01 4.01 1a6dA1 GLY 64 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 1a6dA1 ALA 65 H -0.00 0.07 -0.11 -0.55 8.40 7.82 1a6dA1 ALA 65 HA -0.00 0.11 0.43 -0.75 4.34 4.12 1a6dA1 ALA 65 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1a6dA1 THR 66 H -0.01 -0.01 -0.29 -0.55 8.28 7.43 1a6dA1 THR 66 HA -0.01 0.10 0.32 -0.75 4.39 4.04 1a6dA1 THR 66 HB -0.01 0.08 0.07 -0.04 4.32 4.41 1a6dA1 THR 66 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1a6dA1 ILE 67 H -0.01 0.48 -0.19 -0.55 8.25 7.99 1a6dA1 ILE 67 HA -0.00 0.00 0.23 -0.75 4.18 3.65 1a6dA1 ILE 67 HB -0.00 0.04 0.05 -0.04 1.89 1.94 1a6dA1 ILE 67 HG12 -0.00 -0.05 -0.09 -0.04 1.49 1.31 1a6dA1 ILE 67 HG13 -0.01 0.05 -0.09 -0.04 1.21 1.13 1a6dA1 ILE 67 HG23 -0.00 0.02 -0.19 -0.04 0.93 0.72 1a6dA1 ILE 67 HD13 -0.00 0.02 -0.26 -0.04 0.88 0.60 1a6dA1 LEU 68 H -0.00 0.49 -0.26 -0.55 8.37 8.05 1a6dA1 LEU 68 HA 0.00 0.02 0.39 -0.75 4.35 4.01 1a6dA1 LEU 68 HB2 0.00 0.02 0.10 -0.04 1.64 1.72 1a6dA1 LEU 68 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 1a6dA1 LEU 68 HG 0.00 0.10 0.01 -0.04 1.64 1.71 1a6dA1 LEU 68 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 1a6dA1 LEU 68 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1a6dA1 LYS 69 H -0.00 0.60 -0.06 -0.55 8.42 8.40 1a6dA1 LYS 69 HA 0.00 0.02 0.42 -0.75 4.32 4.00 1a6dA1 LYS 69 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1a6dA1 LYS 69 HB3 -0.00 -0.06 -0.06 -0.04 1.79 1.62 1a6dA1 LYS 69 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 1a6dA1 LYS 69 HG3 -0.00 0.10 0.04 -0.04 1.46 1.56 1a6dA1 LYS 69 HD2 -0.01 -0.08 -0.16 -0.04 1.69 1.40 1a6dA1 LYS 69 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1a6dA1 LYS 69 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1a6dA1 LYS 69 HE3 -0.00 0.08 -0.06 -0.04 2.99 2.96 1a6dA1 GLU 70 H -0.00 0.46 -0.30 -0.55 8.60 8.21 1a6dA1 GLU 70 HA -0.00 0.04 0.59 -0.75 4.29 4.16 1a6dA1 GLU 70 HB2 -0.00 0.07 -0.01 -0.04 2.09 2.10 1a6dA1 GLU 70 HB3 -0.00 -0.10 -0.09 -0.04 1.99 1.76 1a6dA1 GLU 70 HG2 -0.01 0.25 -0.02 -0.04 2.34 2.53 1a6dA1 GLU 70 HG3 -0.01 -0.12 -0.11 -0.04 2.34 2.06 1a6dA1 MET 71 H 0.00 0.51 -0.02 -0.55 8.47 8.41 1a6dA1 MET 71 HA 0.00 -0.08 0.35 -0.75 4.52 4.04 1a6dA1 MET 71 HB2 0.00 0.14 0.11 -0.04 2.15 2.36 1a6dA1 MET 71 HB3 0.01 -0.11 -0.18 -0.04 2.03 1.71 1a6dA1 MET 71 HG2 0.00 -0.07 0.01 -0.04 2.63 2.53 1a6dA1 MET 71 HG3 0.00 0.22 -0.05 -0.04 2.56 2.69 1a6dA1 MET 71 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.98 1a6dA1 ASP 72 H 0.01 0.09 0.05 -0.55 8.40 8.00 1a6dA1 ASP 72 HA 0.01 0.22 0.70 -0.75 4.63 4.81 1a6dA1 ASP 72 HB2 0.01 0.05 0.08 -0.04 2.71 2.80 1a6dA1 ASP 72 HB3 0.01 -0.06 0.21 -0.04 2.70 2.83 1a6dA1 VAL 73 H 0.01 0.41 -0.14 -0.55 8.24 7.98 1a6dA1 VAL 73 HA 0.02 0.01 0.59 -0.75 4.13 4.00 1a6dA1 VAL 73 HB 0.02 0.08 -0.05 -0.04 2.12 2.13 1a6dA1 VAL 73 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.61 1a6dA1 VAL 73 HG23 0.01 0.03 -0.18 -0.04 0.95 0.78 1a6dA1 GLU 74 H 0.04 0.06 0.14 -0.55 8.60 8.29 1a6dA1 GLU 74 HA 0.02 0.23 0.75 -0.75 4.29 4.54 1a6dA1 GLU 74 HB2 0.03 0.09 0.01 -0.04 2.09 2.17 1a6dA1 GLU 74 HB3 0.05 -0.10 0.15 -0.04 1.99 2.05 1a6dA1 GLU 74 HG2 0.02 -0.03 -0.24 -0.04 2.34 2.05 1a6dA1 GLU 74 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1a6dA1 HIS 75 H 0.14 0.02 0.11 -0.55 8.41 8.13 1a6dA1 HIS 75 HA 0.00 0.17 0.42 -0.75 4.63 4.46 1a6dA1 HIS 75 HB2 0.00 0.06 0.15 -0.04 3.26 3.43 1a6dA1 HIS 75 HB3 0.00 -0.14 0.05 -0.04 3.20 3.07 1a6dA1 HIS 75 HD2 0.00 0.04 0.02 -0.04 6.97 6.99 1a6dA1 HIS 75 HE1 0.00 0.04 -0.01 -0.04 7.75 7.73 1a6dA1 PRO 76 HA -0.01 0.16 0.32 -0.51 4.44 4.40 1a6dA1 PRO 76 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 1a6dA1 PRO 76 HB3 -0.05 0.09 0.08 -0.04 2.02 2.10 1a6dA1 PRO 76 HG2 -0.19 0.06 0.09 -0.04 2.03 1.95 1a6dA1 PRO 76 HG3 -0.12 0.13 0.12 -0.04 2.03 2.12 1a6dA1 PRO 76 HD2 -0.97 0.04 0.18 -0.04 3.68 2.89 1a6dA1 PRO 76 HD3 -0.40 0.18 0.25 -0.04 3.65 3.64 1a6dA1 THR 77 H 0.18 0.18 -0.04 -0.55 8.28 8.06 1a6dA1 THR 77 HA 0.09 0.12 0.40 -0.75 4.39 4.24 1a6dA1 THR 77 HB 0.22 -0.03 0.01 -0.04 4.32 4.49 1a6dA1 THR 77 HG23 0.05 0.04 0.00 -0.04 1.22 1.27 1a6dA1 ALA 78 H 0.24 0.14 -0.54 -0.55 8.40 7.69 1a6dA1 ALA 78 HA 0.03 0.09 0.51 -0.75 4.34 4.21 1a6dA1 ALA 78 HB3 0.04 0.05 -0.01 -0.04 1.41 1.45 1a6dA1 LYS 79 H 0.07 0.42 -0.19 -0.55 8.42 8.16 1a6dA1 LYS 79 HA 0.03 0.05 0.32 -0.75 4.32 3.96 1a6dA1 LYS 79 HB2 0.02 0.11 0.10 -0.04 1.87 2.06 1a6dA1 LYS 79 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 1a6dA1 LYS 79 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 1a6dA1 LYS 79 HG3 0.03 0.13 -0.40 -0.04 1.46 1.19 1a6dA1 LYS 79 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.55 1a6dA1 LYS 79 HD3 0.01 0.08 -0.07 -0.04 1.68 1.66 1a6dA1 LYS 79 HE2 -0.00 0.27 -0.15 -0.04 2.99 3.07 1a6dA1 LYS 79 HE3 -0.01 -0.12 -0.09 -0.04 2.99 2.74 1a6dA1 MET 80 H 0.04 0.32 -0.48 -0.55 8.47 7.80 1a6dA1 MET 80 HA 0.02 0.08 0.42 -0.75 4.52 4.28 1a6dA1 MET 80 HB2 0.04 0.13 0.10 -0.04 2.15 2.37 1a6dA1 MET 80 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.96 1a6dA1 MET 80 HG2 0.03 0.15 -0.04 -0.04 2.63 2.73 1a6dA1 MET 80 HG3 0.03 -0.02 -0.05 -0.04 2.56 2.47 1a6dA1 MET 80 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 1a6dA1 ILE 81 H 0.03 0.35 -0.15 -0.55 8.25 7.93 1a6dA1 ILE 81 HA 0.02 0.03 0.36 -0.75 4.18 3.83 1a6dA1 ILE 81 HB 0.01 0.07 0.11 -0.04 1.89 2.04 1a6dA1 ILE 81 HG12 0.02 0.22 0.14 -0.04 1.49 1.82 1a6dA1 ILE 81 HG13 0.01 -0.01 0.05 -0.04 1.21 1.21 1a6dA1 ILE 81 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1a6dA1 ILE 81 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1a6dA1 VAL 82 H 0.02 0.54 -0.22 -0.55 8.24 8.02 1a6dA1 VAL 82 HA 0.01 -0.03 0.26 -0.75 4.13 3.62 1a6dA1 VAL 82 HB 0.01 0.14 0.05 -0.04 2.12 2.28 1a6dA1 VAL 82 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1a6dA1 VAL 82 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 1a6dA1 GLU 83 H 0.01 0.34 -0.75 -0.55 8.60 7.65 1a6dA1 GLU 83 HA 0.01 0.03 0.28 -0.75 4.29 3.85 1a6dA1 GLU 83 HB2 0.01 0.24 0.07 -0.04 2.09 2.38 1a6dA1 GLU 83 HB3 0.01 -0.12 0.04 -0.04 1.99 1.88 1a6dA1 GLU 83 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1a6dA1 GLU 83 HG3 0.01 0.19 0.14 -0.04 2.34 2.65 1a6dA1 VAL 84 H 0.01 0.64 -0.45 -0.55 8.24 7.89 1a6dA1 VAL 84 HA 0.01 -0.01 0.40 -0.75 4.13 3.78 1a6dA1 VAL 84 HB 0.01 0.09 -0.02 -0.04 2.12 2.16 1a6dA1 VAL 84 HG13 0.01 -0.05 -0.04 -0.04 0.97 0.85 1a6dA1 VAL 84 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1a6dA1 SER 85 H 0.00 0.66 -0.36 -0.55 8.46 8.22 1a6dA1 SER 85 HA -0.00 -0.08 0.37 -0.75 4.49 4.02 1a6dA1 SER 85 HB2 0.00 0.15 -0.02 -0.04 3.95 4.04 1a6dA1 SER 85 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 1a6dA1 LYS 86 H -0.00 0.44 -0.54 -0.55 8.42 7.76 1a6dA1 LYS 86 HA -0.01 0.18 0.83 -0.75 4.32 4.57 1a6dA1 LYS 86 HB2 -0.00 0.19 0.07 -0.04 1.87 2.08 1a6dA1 LYS 86 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.73 1a6dA1 LYS 86 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1a6dA1 LYS 86 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1a6dA1 LYS 86 HD2 -0.00 -0.12 -0.39 -0.04 1.69 1.14 1a6dA1 LYS 86 HD3 0.00 0.06 -0.08 -0.04 1.68 1.62 1a6dA1 LYS 86 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1a6dA1 LYS 86 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1a6dA1 ALA 87 H -0.01 0.31 -0.22 -0.55 8.40 7.94 1a6dA1 ALA 87 HA -0.03 0.10 0.60 -0.75 4.34 4.26 1a6dA1 ALA 87 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1a6dA1 GLN 88 H -0.03 0.46 0.18 -0.55 8.47 8.53 1a6dA1 GLN 88 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 1a6dA1 GLN 88 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 1a6dA1 GLN 88 HA -0.03 0.11 0.22 -0.75 4.36 3.91 1a6dA1 GLN 88 HB2 -0.03 0.08 0.11 -0.04 2.15 2.28 1a6dA1 GLN 88 HB3 -0.04 -0.04 0.08 -0.04 2.02 1.98 1a6dA1 GLN 88 HG2 -0.04 -0.01 -0.30 -0.04 2.40 2.01 1a6dA1 GLN 88 HG3 -0.02 0.01 0.00 -0.04 2.39 2.33 1a6dA1 ASP 89 H -0.10 0.04 -0.56 -0.55 8.40 7.23 1a6dA1 ASP 89 HA -0.07 0.14 0.49 -0.75 4.63 4.44 1a6dA1 ASP 89 HB2 -0.53 0.01 0.01 -0.04 2.71 2.16 1a6dA1 ASP 89 HB3 -0.28 0.01 0.00 -0.04 2.70 2.39 1a6dA1 THR 90 H -0.04 0.53 -0.17 -0.55 8.28 8.05 1a6dA1 THR 90 HA 0.04 0.15 0.71 -0.75 4.39 4.53 1a6dA1 THR 90 HB 0.01 0.15 0.02 -0.04 4.32 4.46 1a6dA1 THR 90 HG23 0.03 -0.05 -0.22 -0.04 1.22 0.94 1a6dA1 ALA 91 H -0.01 0.50 -0.05 -0.55 8.40 8.30 1a6dA1 ALA 91 HA 0.00 -0.10 0.39 -0.75 4.34 3.88 1a6dA1 ALA 91 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 1a6dA1 VAL 92 H 0.00 0.66 -0.00 -0.55 8.24 8.36 1a6dA1 VAL 92 HA -0.00 0.09 0.76 -0.75 4.13 4.22 1a6dA1 VAL 92 HB -0.00 0.15 -0.07 -0.04 2.12 2.15 1a6dA1 VAL 92 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1a6dA1 VAL 92 HG23 -0.00 -0.03 -0.02 -0.04 0.95 0.86 1a6dA1 GLY 93 H -0.00 0.18 0.15 -0.55 8.43 8.22 1a6dA1 GLY 93 HA2 0.00 0.13 0.39 -0.51 4.01 4.02 1a6dA1 GLY 93 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 1a6dA1 ASP 94 H 0.01 0.23 0.26 -0.55 8.40 8.35 1a6dA1 ASP 94 HA 0.00 0.09 0.62 -0.75 4.63 4.58 1a6dA1 ASP 94 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 1a6dA1 ASP 94 HB3 0.01 -0.01 0.16 -0.04 2.70 2.81 1a6dA1 GLY 95 H 0.01 0.42 -0.34 -0.55 8.43 7.97 1a6dA1 GLY 95 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1a6dA1 GLY 95 HA3 0.02 0.40 0.43 -0.51 4.01 4.35 1a6dA1 THR 96 H 0.01 0.15 -0.31 -0.55 8.28 7.58 1a6dA1 THR 96 HA 0.01 0.12 0.18 -0.75 4.39 3.94 1a6dA1 THR 96 HB 0.00 -0.12 -0.05 -0.04 4.32 4.11 1a6dA1 THR 96 HG23 0.00 0.03 -0.33 -0.04 1.22 0.88 1a6dA1 THR 97 H 0.00 0.09 -0.16 -0.55 8.28 7.66 1a6dA1 THR 97 HA -0.00 0.07 0.35 -0.75 4.39 4.05 1a6dA1 THR 97 HB 0.00 0.03 0.05 -0.04 4.32 4.36 1a6dA1 THR 97 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 1a6dA1 THR 98 H 0.00 0.52 -0.33 -0.55 8.28 7.92 1a6dA1 THR 98 HA -0.01 0.02 0.38 -0.75 4.39 4.03 1a6dA1 THR 98 HB 0.00 0.13 0.15 -0.04 4.32 4.56 1a6dA1 THR 98 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1a6dA1 ALA 99 H 0.00 0.62 0.00 -0.55 8.40 8.48 1a6dA1 ALA 99 HA -0.00 0.10 0.50 -0.75 4.34 4.18 1a6dA1 ALA 99 HB3 0.01 -0.01 0.13 -0.04 1.41 1.51 1a6dA1 VAL 100 H -0.00 0.60 -0.12 -0.55 8.24 8.17 1a6dA1 VAL 100 HA -0.00 0.02 0.37 -0.75 4.13 3.77 1a6dA1 VAL 100 HB -0.00 0.03 0.07 -0.04 2.12 2.18 1a6dA1 VAL 100 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 1a6dA1 VAL 100 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 1a6dA1 VAL 101 H -0.01 0.60 -0.10 -0.55 8.24 8.17 1a6dA1 VAL 101 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 1a6dA1 VAL 101 HB -0.02 0.06 0.14 -0.04 2.12 2.26 1a6dA1 VAL 101 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.81 1a6dA1 VAL 101 HG23 -0.01 0.05 0.09 -0.04 0.95 1.04 1a6dA1 LEU 102 H -0.03 0.55 -0.25 -0.55 8.37 8.09 1a6dA1 LEU 102 HA -0.09 0.02 0.39 -0.75 4.35 3.91 1a6dA1 LEU 102 HB2 -0.06 0.23 0.15 -0.04 1.64 1.91 1a6dA1 LEU 102 HB3 -0.06 0.05 0.10 -0.04 1.64 1.69 1a6dA1 LEU 102 HG -0.22 -0.04 -0.08 -0.04 1.64 1.26 1a6dA1 LEU 102 HD13 -0.18 -0.04 -0.10 -0.04 0.93 0.57 1a6dA1 LEU 102 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1a6dA1 SER 103 H -0.02 0.64 -0.07 -0.55 8.46 8.45 1a6dA1 SER 103 HA -0.01 0.03 0.38 -0.75 4.49 4.13 1a6dA1 SER 103 HB2 0.00 0.08 0.08 -0.04 3.95 4.08 1a6dA1 SER 103 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 1a6dA1 GLY 104 H -0.02 0.57 -0.24 -0.55 8.43 8.20 1a6dA1 GLY 104 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1a6dA1 GLY 104 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 1a6dA1 GLU 105 H -0.04 0.55 -0.13 -0.55 8.60 8.43 1a6dA1 GLU 105 HA -0.03 -0.01 0.44 -0.75 4.29 3.94 1a6dA1 GLU 105 HB2 -0.06 0.07 0.13 -0.04 2.09 2.19 1a6dA1 GLU 105 HB3 -0.10 0.09 0.15 -0.04 1.99 2.08 1a6dA1 GLU 105 HG2 -0.07 0.11 0.11 -0.04 2.34 2.44 1a6dA1 GLU 105 HG3 -0.08 -0.07 -0.01 -0.04 2.34 2.14 1a6dA1 LEU 106 H -0.08 0.83 -0.02 -0.55 8.37 8.55 1a6dA1 LEU 106 HA -0.12 0.01 0.42 -0.75 4.35 3.90 1a6dA1 LEU 106 HB2 -0.03 0.11 0.15 -0.04 1.64 1.83 1a6dA1 LEU 106 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 1a6dA1 LEU 106 HG -0.27 0.17 -0.01 -0.04 1.64 1.49 1a6dA1 LEU 106 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.56 1a6dA1 LEU 106 HD23 -0.82 -0.02 -0.02 -0.04 0.89 -0.01 1a6dA1 LEU 107 H 0.03 0.67 -0.16 -0.55 8.37 8.36 1a6dA1 LEU 107 HA 0.10 0.01 0.47 -0.75 4.35 4.19 1a6dA1 LEU 107 HB2 0.02 0.15 0.18 -0.04 1.64 1.95 1a6dA1 LEU 107 HB3 0.03 -0.09 0.03 -0.04 1.64 1.57 1a6dA1 LEU 107 HG 0.07 0.04 0.08 -0.04 1.64 1.79 1a6dA1 LEU 107 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1a6dA1 LEU 107 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 1a6dA1 LYS 108 H 0.02 0.57 -0.12 -0.55 8.42 8.33 1a6dA1 LYS 108 HA 0.01 -0.00 0.46 -0.75 4.32 4.03 1a6dA1 LYS 108 HB2 -0.00 0.16 0.15 -0.04 1.87 2.14 1a6dA1 LYS 108 HB3 -0.00 0.04 0.19 -0.04 1.79 1.98 1a6dA1 LYS 108 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.30 1a6dA1 LYS 108 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1a6dA1 LYS 108 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1a6dA1 LYS 108 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1a6dA1 LYS 108 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1a6dA1 LYS 108 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 1a6dA1 GLN 109 H 0.03 0.85 0.01 -0.55 8.47 8.81 1a6dA1 GLN 109 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1a6dA1 GLN 109 HE22 0.04 -0.02 0.07 -0.04 7.69 7.74 1a6dA1 GLN 109 HA 0.04 -0.02 0.33 -0.75 4.36 3.95 1a6dA1 GLN 109 HB2 0.08 0.09 0.06 -0.04 2.15 2.34 1a6dA1 GLN 109 HB3 0.07 -0.10 0.04 -0.04 2.02 2.00 1a6dA1 GLN 109 HG2 -0.01 0.21 0.10 -0.04 2.40 2.66 1a6dA1 GLN 109 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 1a6dA1 ALA 110 H 0.12 0.42 -0.54 -0.55 8.40 7.85 1a6dA1 ALA 110 HA 0.08 -0.03 0.48 -0.75 4.34 4.11 1a6dA1 ALA 110 HB3 0.07 0.06 0.11 -0.04 1.41 1.61 1a6dA1 GLU 111 H 0.04 0.59 -0.08 -0.55 8.60 8.61 1a6dA1 GLU 111 HA 0.01 -0.04 0.26 -0.75 4.29 3.76 1a6dA1 GLU 111 HB2 0.01 0.11 0.21 -0.04 2.09 2.38 1a6dA1 GLU 111 HB3 0.01 0.09 0.10 -0.04 1.99 2.16 1a6dA1 GLU 111 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 1a6dA1 GLU 111 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1a6dA1 THR 112 H 0.03 0.33 -0.58 -0.55 8.28 7.51 1a6dA1 THR 112 HA 0.01 0.03 0.42 -0.75 4.39 4.10 1a6dA1 THR 112 HB 0.03 0.18 0.12 -0.04 4.32 4.61 1a6dA1 THR 112 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1a6dA1 LEU 113 H 0.03 0.45 -0.01 -0.55 8.37 8.29 1a6dA1 LEU 113 HA 0.01 0.02 0.45 -0.75 4.35 4.07 1a6dA1 LEU 113 HB2 0.00 0.11 0.12 -0.04 1.64 1.84 1a6dA1 LEU 113 HB3 0.00 -0.12 0.01 -0.04 1.64 1.49 1a6dA1 LEU 113 HG 0.05 0.20 0.10 -0.04 1.64 1.95 1a6dA1 LEU 113 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 1a6dA1 LEU 113 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1a6dA1 LEU 114 H -0.00 0.58 -0.18 -0.55 8.37 8.22 1a6dA1 LEU 114 HA -0.02 0.19 0.45 -0.75 4.35 4.21 1a6dA1 LEU 114 HB2 -0.01 0.11 0.07 -0.04 1.64 1.76 1a6dA1 LEU 114 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1a6dA1 LEU 114 HG -0.02 0.04 -0.16 -0.04 1.64 1.46 1a6dA1 LEU 114 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1a6dA1 LEU 114 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.80 1a6dA1 ASP 115 H 0.00 0.48 -0.24 -0.55 8.40 8.10 1a6dA1 ASP 115 HA -0.00 -0.01 0.41 -0.75 4.63 4.27 1a6dA1 ASP 115 HB2 0.01 0.25 0.25 -0.04 2.71 3.17 1a6dA1 ASP 115 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 1a6dA1 GLN 116 H 0.01 0.41 -0.14 -0.55 8.47 8.20 1a6dA1 GLN 116 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 1a6dA1 GLN 116 HE22 0.02 0.06 -0.15 -0.04 7.69 7.57 1a6dA1 GLN 116 HA 0.01 0.04 0.50 -0.75 4.36 4.16 1a6dA1 GLN 116 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1a6dA1 GLN 116 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1a6dA1 GLN 116 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1a6dA1 GLN 116 HG3 0.01 0.12 0.04 -0.04 2.39 2.52 1a6dA1 GLY 117 H 0.00 0.27 -0.40 -0.55 8.43 7.76 1a6dA1 GLY 117 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1a6dA1 GLY 117 HA3 0.01 0.13 0.86 -0.51 4.01 4.51 1a6dA1 VAL 118 H 0.01 0.50 0.17 -0.55 8.24 8.37 1a6dA1 VAL 118 HA 0.03 0.02 0.60 -0.75 4.13 4.03 1a6dA1 VAL 118 HB -0.00 0.01 -0.11 -0.04 2.12 1.98 1a6dA1 VAL 118 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1a6dA1 VAL 118 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1a6dA1 HIS 119 H 0.10 0.09 0.18 -0.55 8.41 8.24 1a6dA1 HIS 119 HA -0.02 0.27 0.56 -0.75 4.63 4.69 1a6dA1 HIS 119 HB2 -0.01 0.12 0.16 -0.04 3.26 3.49 1a6dA1 HIS 119 HB3 -0.02 -0.20 0.17 -0.04 3.20 3.10 1a6dA1 HIS 119 HD2 -0.01 0.07 0.03 -0.04 6.97 7.02 1a6dA1 HIS 119 HE1 -0.01 0.06 -0.00 -0.04 7.75 7.75 1a6dA1 PRO 120 HA -0.10 0.06 0.24 -0.51 4.44 4.14 1a6dA1 PRO 120 HB2 -0.16 -0.01 -0.02 -0.04 2.28 2.04 1a6dA1 PRO 120 HB3 -0.10 0.27 0.01 -0.04 2.02 2.16 1a6dA1 PRO 120 HG2 -0.24 0.08 0.07 -0.04 2.03 1.91 1a6dA1 PRO 120 HG3 -0.15 0.08 0.11 -0.04 2.03 2.03 1a6dA1 PRO 120 HD2 -1.16 0.06 0.18 -0.04 3.68 2.71 1a6dA1 PRO 120 HD3 -0.32 0.26 0.28 -0.04 3.65 3.84 1a6dA1 THR 121 H 0.30 0.08 -0.54 -0.55 8.28 7.57 1a6dA1 THR 121 HA 0.04 0.17 0.59 -0.75 4.39 4.44 1a6dA1 THR 121 HB 0.06 0.02 0.00 -0.04 4.32 4.36 1a6dA1 THR 121 HG23 0.14 0.03 -0.02 -0.04 1.22 1.32 1a6dA1 VAL 122 H 0.11 0.40 0.02 -0.55 8.24 8.22 1a6dA1 VAL 122 HA 0.00 0.10 0.50 -0.75 4.13 3.98 1a6dA1 VAL 122 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1a6dA1 VAL 122 HG13 0.03 0.02 0.09 -0.04 0.97 1.06 1a6dA1 VAL 122 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 1a6dA1 ILE 123 H -0.04 0.43 -0.33 -0.55 8.25 7.77 1a6dA1 ILE 123 HA -0.16 0.01 0.31 -0.75 4.18 3.58 1a6dA1 ILE 123 HB -0.18 0.16 -0.01 -0.04 1.89 1.82 1a6dA1 ILE 123 HG12 -0.08 -0.03 -0.11 -0.04 1.49 1.23 1a6dA1 ILE 123 HG13 -0.06 0.01 -0.33 -0.04 1.21 0.79 1a6dA1 ILE 123 HG23 -0.53 0.00 -0.12 -0.04 0.93 0.24 1a6dA1 ILE 123 HD13 -0.07 0.01 -0.19 -0.04 0.88 0.59 1a6dA1 SER 124 H -0.11 0.50 -0.22 -0.55 8.46 8.09 1a6dA1 SER 124 HA -0.12 0.03 0.37 -0.75 4.49 4.01 1a6dA1 SER 124 HB2 -0.01 0.08 0.15 -0.04 3.95 4.12 1a6dA1 SER 124 HB3 0.01 -0.04 0.00 -0.04 3.93 3.85 1a6dA1 ASN 125 H -0.03 0.48 -0.34 -0.55 8.53 8.10 1a6dA1 ASN 125 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1a6dA1 ASN 125 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 1a6dA1 ASN 125 HA 0.01 0.04 0.48 -0.75 4.76 4.53 1a6dA1 ASN 125 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 1a6dA1 ASN 125 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 1a6dA1 GLY 126 H -0.02 0.72 -0.07 -0.55 8.43 8.52 1a6dA1 GLY 126 HA2 0.06 0.00 0.46 -0.51 4.01 4.01 1a6dA1 GLY 126 HA3 0.07 0.05 0.32 -0.51 4.01 3.93 1a6dA1 TYR 127 H 0.11 0.67 -0.10 -0.55 8.29 8.42 1a6dA1 TYR 127 HA -0.05 -0.03 0.28 -0.75 4.56 4.01 1a6dA1 TYR 127 HB2 0.06 0.13 0.09 -0.04 3.06 3.30 1a6dA1 TYR 127 HB3 0.14 -0.06 -0.00 -0.04 2.98 3.02 1a6dA1 TYR 127 HD2 0.13 -0.07 -0.09 -0.04 7.15 7.08 1a6dA1 TYR 127 HE2 0.10 0.04 -0.08 -0.04 6.85 6.87 1a6dA1 ARG 128 H 0.09 0.47 -0.40 -0.55 8.46 8.07 1a6dA1 ARG 128 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1a6dA1 ARG 128 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 1a6dA1 ARG 128 HB3 0.02 0.10 0.08 -0.04 1.80 1.96 1a6dA1 ARG 128 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 1a6dA1 ARG 128 HG3 0.00 -0.04 -0.11 -0.04 1.67 1.48 1a6dA1 ARG 128 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 1a6dA1 ARG 128 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1a6dA1 LEU 129 H 0.02 0.61 -0.09 -0.55 8.37 8.37 1a6dA1 LEU 129 HA 0.02 0.00 0.49 -0.75 4.35 4.11 1a6dA1 LEU 129 HB2 0.08 0.15 0.23 -0.04 1.64 2.06 1a6dA1 LEU 129 HB3 0.20 -0.03 0.00 -0.04 1.64 1.77 1a6dA1 LEU 129 HG 0.04 0.21 0.08 -0.04 1.64 1.93 1a6dA1 LEU 129 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1a6dA1 LEU 129 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1a6dA1 ALA 130 H -0.08 0.74 -0.06 -0.55 8.40 8.45 1a6dA1 ALA 130 HA -0.22 0.01 0.34 -0.75 4.34 3.72 1a6dA1 ALA 130 HB3 -0.73 0.02 0.05 -0.04 1.41 0.70 1a6dA1 VAL 131 H -0.48 0.78 -0.04 -0.55 8.24 7.94 1a6dA1 VAL 131 HA -0.27 -0.04 0.32 -0.75 4.13 3.38 1a6dA1 VAL 131 HB -0.14 0.06 0.08 -0.04 2.12 2.07 1a6dA1 VAL 131 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.88 1a6dA1 VAL 131 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.79 1a6dA1 ASN 132 H -0.13 0.55 -0.30 -0.55 8.53 8.10 1a6dA1 ASN 132 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1a6dA1 ASN 132 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.61 1a6dA1 ASN 132 HA -0.07 -0.01 0.42 -0.75 4.76 4.34 1a6dA1 ASN 132 HB2 -0.06 0.14 0.19 -0.04 2.88 3.11 1a6dA1 ASN 132 HB3 -0.06 -0.06 0.03 -0.04 2.79 2.67 1a6dA1 GLU 133 H -0.21 0.62 -0.13 -0.55 8.60 8.33 1a6dA1 GLU 133 HA -0.23 0.01 0.38 -0.75 4.29 3.69 1a6dA1 GLU 133 HB2 -0.68 0.15 0.14 -0.04 2.09 1.66 1a6dA1 GLU 133 HB3 -0.44 0.05 0.18 -0.04 1.99 1.74 1a6dA1 GLU 133 HG2 -1.41 0.01 -0.02 -0.04 2.34 0.87 1a6dA1 GLU 133 HG3 -0.40 -0.06 -0.08 -0.04 2.34 1.75 1a6dA1 ALA 134 H -0.20 0.72 -0.01 -0.55 8.40 8.37 1a6dA1 ALA 134 HA -0.07 -0.05 0.29 -0.75 4.34 3.76 1a6dA1 ALA 134 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1a6dA1 ARG 135 H -0.09 0.68 -0.30 -0.55 8.46 8.20 1a6dA1 ARG 135 HA -0.06 -0.07 0.36 -0.75 4.34 3.82 1a6dA1 ARG 135 HB2 -0.07 0.18 0.14 -0.04 1.90 2.12 1a6dA1 ARG 135 HB3 -0.07 -0.08 0.05 -0.04 1.80 1.67 1a6dA1 ARG 135 HG2 -0.07 -0.11 0.04 -0.04 1.67 1.50 1a6dA1 ARG 135 HG3 -0.05 0.08 0.07 -0.04 1.67 1.72 1a6dA1 ARG 135 HD2 -0.03 -0.08 -0.10 -0.04 3.22 2.97 1a6dA1 ARG 135 HD3 -0.05 0.03 -0.10 -0.04 3.22 3.06 1a6dA1 LYS 136 H -0.09 0.51 -0.34 -0.55 8.42 7.96 1a6dA1 LYS 136 HA -0.05 0.02 0.55 -0.75 4.32 4.09 1a6dA1 LYS 136 HB2 -0.10 0.18 0.30 -0.04 1.87 2.20 1a6dA1 LYS 136 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 1a6dA1 LYS 136 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 1a6dA1 LYS 136 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.34 1a6dA1 LYS 136 HD2 -0.05 -0.05 -0.13 -0.04 1.69 1.42 1a6dA1 LYS 136 HD3 -0.07 -0.08 -0.09 -0.04 1.68 1.40 1a6dA1 LYS 136 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1a6dA1 LYS 136 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1a6dA1 ILE 137 H -0.08 0.65 0.09 -0.55 8.25 8.36 1a6dA1 ILE 137 HA -0.04 0.01 0.28 -0.75 4.18 3.67 1a6dA1 ILE 137 HB -0.05 0.07 0.10 -0.04 1.89 1.97 1a6dA1 ILE 137 HG12 -0.05 -0.00 0.01 -0.04 1.49 1.41 1a6dA1 ILE 137 HG13 -0.09 0.08 -0.00 -0.04 1.21 1.16 1a6dA1 ILE 137 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1a6dA1 ILE 137 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1a6dA1 ILE 138 H -0.05 0.59 -0.29 -0.55 8.25 7.95 1a6dA1 ILE 138 HA -0.04 0.06 0.54 -0.75 4.18 3.98 1a6dA1 ILE 138 HB -0.05 -0.07 0.03 -0.04 1.89 1.76 1a6dA1 ILE 138 HG12 -0.05 0.20 0.02 -0.04 1.49 1.62 1a6dA1 ILE 138 HG13 -0.06 -0.02 -0.24 -0.04 1.21 0.86 1a6dA1 ILE 138 HG23 -0.02 0.07 -0.04 -0.04 0.93 0.89 1a6dA1 ILE 138 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 1a6dA1 ASP 139 H -0.05 0.46 -0.16 -0.55 8.40 8.10 1a6dA1 ASP 139 HA -0.06 0.01 0.51 -0.75 4.63 4.34 1a6dA1 ASP 139 HB2 -0.05 0.18 0.24 -0.04 2.71 3.04 1a6dA1 ASP 139 HB3 -0.04 -0.00 0.00 -0.04 2.70 2.61 1a6dA1 GLU 140 H -0.05 0.43 -0.19 -0.55 8.60 8.25 1a6dA1 GLU 140 HA -0.03 0.02 0.42 -0.75 4.29 3.95 1a6dA1 GLU 140 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 1a6dA1 GLU 140 HB3 -0.03 0.15 0.21 -0.04 1.99 2.28 1a6dA1 GLU 140 HG2 -0.02 0.03 -0.21 -0.04 2.34 2.10 1a6dA1 GLU 140 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 1a6dA1 ILE 141 H -0.04 0.67 0.06 -0.55 8.25 8.39 1a6dA1 ILE 141 HA -0.03 0.10 0.49 -0.75 4.18 3.99 1a6dA1 ILE 141 HB 0.01 -0.10 0.13 -0.04 1.89 1.89 1a6dA1 ILE 141 HG12 -0.03 0.22 0.14 -0.04 1.49 1.78 1a6dA1 ILE 141 HG13 -0.06 0.03 -0.23 -0.04 1.21 0.91 1a6dA1 ILE 141 HG23 -0.00 0.03 0.05 -0.04 0.93 0.96 1a6dA1 ILE 141 HD13 0.01 -0.05 -0.04 -0.04 0.88 0.75 1a6dA1 ALA 142 H -0.09 0.19 -0.70 -0.55 8.40 7.25 1a6dA1 ALA 142 HA -0.24 -0.06 0.52 -0.75 4.34 3.81 1a6dA1 ALA 142 HB3 -0.13 0.03 0.08 -0.04 1.41 1.35 1a6dA1 GLU 143 H -0.59 0.46 0.38 -0.55 8.60 8.31 1a6dA1 GLU 143 HA -0.28 0.11 0.74 -0.75 4.29 4.11 1a6dA1 GLU 143 HB2 -0.75 0.00 0.10 -0.04 2.09 1.41 1a6dA1 GLU 143 HB3 -1.90 -0.09 0.06 -0.04 1.99 0.02 1a6dA1 GLU 143 HG2 -0.43 -0.06 -0.08 -0.04 2.34 1.73 1a6dA1 GLU 143 HG3 -0.23 0.11 0.06 -0.04 2.34 2.24 1a6dA1 LYS 144 H -0.14 0.12 0.23 -0.55 8.42 8.08 1a6dA1 LYS 144 HA -0.06 0.26 0.82 -0.75 4.32 4.59 1a6dA1 LYS 144 HB2 -0.05 0.05 0.08 -0.04 1.87 1.91 1a6dA1 LYS 144 HB3 -0.03 -0.06 0.15 -0.04 1.79 1.80 1a6dA1 LYS 144 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1a6dA1 LYS 144 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.32 1a6dA1 LYS 144 HD2 -0.01 0.38 0.06 -0.04 1.69 2.09 1a6dA1 LYS 144 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1a6dA1 LYS 144 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 1a6dA1 LYS 144 HE3 0.01 -0.12 0.02 -0.04 2.99 2.86 1a6dA1 SER 145 H 0.05 0.87 0.32 -0.55 8.46 9.16 1a6dA1 SER 145 HA 0.06 -0.09 0.37 -0.75 4.49 4.08 1a6dA1 SER 145 HB2 0.18 0.40 0.57 -0.04 3.95 5.06 1a6dA1 SER 145 HB3 0.34 -0.00 -0.14 -0.04 3.93 4.08 1a6dA1 THR 146 H 0.03 0.14 0.15 -0.55 8.28 8.05 1a6dA1 THR 146 HA 0.01 0.26 0.73 -0.75 4.39 4.64 1a6dA1 THR 146 HB 0.00 0.00 0.16 -0.04 4.32 4.44 1a6dA1 THR 146 HG23 0.01 0.05 0.04 -0.04 1.22 1.27 1a6dA1 ASP 147 H 0.02 0.05 -0.08 -0.55 8.40 7.84 1a6dA1 ASP 147 HA -0.00 0.08 0.45 -0.75 4.63 4.41 1a6dA1 ASP 147 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 1a6dA1 ASP 147 HB3 0.00 -0.00 0.11 -0.04 2.70 2.77 1a6dA1 ASP 148 H -0.01 0.24 0.24 -0.55 8.40 8.32 1a6dA1 ASP 148 HA -0.03 0.14 0.37 -0.75 4.63 4.35 1a6dA1 ASP 148 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 1a6dA1 ASP 148 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.64 1a6dA1 ALA 149 H -0.02 0.06 -0.37 -0.55 8.40 7.52 1a6dA1 ALA 149 HA -0.03 0.09 0.32 -0.75 4.34 3.97 1a6dA1 ALA 149 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1a6dA1 THR 150 H -0.06 0.24 -0.30 -0.55 8.28 7.62 1a6dA1 THR 150 HA -0.18 0.08 0.41 -0.75 4.39 3.95 1a6dA1 THR 150 HB -0.51 0.03 -0.11 -0.04 4.32 3.69 1a6dA1 THR 150 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.04 1a6dA1 LEU 151 H -0.09 0.45 -0.26 -0.55 8.37 7.93 1a6dA1 LEU 151 HA -0.10 0.03 0.26 -0.75 4.35 3.79 1a6dA1 LEU 151 HB2 -0.05 0.16 0.16 -0.04 1.64 1.86 1a6dA1 LEU 151 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.53 1a6dA1 LEU 151 HG -0.04 0.06 -0.23 -0.04 1.64 1.39 1a6dA1 LEU 151 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 1a6dA1 LEU 151 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 1a6dA1 ARG 152 H -0.06 0.59 -0.21 -0.55 8.46 8.22 1a6dA1 ARG 152 HA -0.05 -0.02 0.34 -0.75 4.34 3.85 1a6dA1 ARG 152 HB2 -0.04 0.06 0.09 -0.04 1.90 1.97 1a6dA1 ARG 152 HB3 -0.04 0.17 0.07 -0.04 1.80 1.96 1a6dA1 ARG 152 HG2 -0.03 -0.07 -0.05 -0.04 1.67 1.48 1a6dA1 ARG 152 HG3 -0.04 -0.04 -0.09 -0.04 1.67 1.47 1a6dA1 ARG 152 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1a6dA1 ARG 152 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1a6dA1 LYS 153 H -0.08 0.43 -0.26 -0.55 8.42 7.96 1a6dA1 LYS 153 HA -0.03 -0.01 0.54 -0.75 4.32 4.06 1a6dA1 LYS 153 HB2 -0.13 0.04 0.19 -0.04 1.87 1.93 1a6dA1 LYS 153 HB3 -0.07 0.10 0.09 -0.04 1.79 1.87 1a6dA1 LYS 153 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 1a6dA1 LYS 153 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 1a6dA1 LYS 153 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1a6dA1 LYS 153 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.46 1a6dA1 LYS 153 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1a6dA1 LYS 153 HE3 0.10 -0.06 0.03 -0.04 2.99 3.01 1a6dA1 ILE 154 H -0.12 0.60 -0.23 -0.55 8.25 7.95 1a6dA1 ILE 154 HA -0.08 0.11 0.49 -0.75 4.18 3.94 1a6dA1 ILE 154 HB -0.08 0.19 0.18 -0.04 1.89 2.14 1a6dA1 ILE 154 HG12 -0.24 0.15 -0.12 -0.04 1.49 1.25 1a6dA1 ILE 154 HG13 -0.12 -0.03 -0.13 -0.04 1.21 0.89 1a6dA1 ILE 154 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1a6dA1 ILE 154 HD13 -0.11 -0.00 -0.26 -0.04 0.88 0.47 1a6dA1 ALA 155 H -0.05 0.59 0.01 -0.55 8.40 8.40 1a6dA1 ALA 155 HA -0.03 -0.03 0.43 -0.75 4.34 3.96 1a6dA1 ALA 155 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 1a6dA1 LEU 156 H -0.03 0.71 -0.03 -0.55 8.37 8.47 1a6dA1 LEU 156 HA -0.01 -0.06 0.27 -0.75 4.35 3.80 1a6dA1 LEU 156 HB2 -0.01 0.15 0.17 -0.04 1.64 1.91 1a6dA1 LEU 156 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 1a6dA1 LEU 156 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 1a6dA1 LEU 156 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 1a6dA1 LEU 156 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1a6dA1 THR 157 H -0.01 0.45 -0.39 -0.55 8.28 7.78 1a6dA1 THR 157 HA 0.01 0.01 0.61 -0.75 4.39 4.26 1a6dA1 THR 157 HB -0.01 0.29 0.33 -0.04 4.32 4.89 1a6dA1 THR 157 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.12 1a6dA1 ALA 158 H -0.01 0.63 0.05 -0.55 8.40 8.53 1a6dA1 ALA 158 HA 0.00 -0.05 0.56 -0.75 4.34 4.10 1a6dA1 ALA 158 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1a6dA1 LEU 159 H -0.00 0.58 -0.23 -0.55 8.37 8.18 1a6dA1 LEU 159 HA 0.00 0.05 0.61 -0.75 4.35 4.26 1a6dA1 LEU 159 HB2 0.00 0.12 0.02 -0.04 1.64 1.74 1a6dA1 LEU 159 HB3 0.01 -0.09 0.08 -0.04 1.64 1.60 1a6dA1 LEU 159 HG -0.01 0.11 -0.07 -0.04 1.64 1.62 1a6dA1 LEU 159 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1a6dA1 LEU 159 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 1a6dA1 SER 160 H 0.01 0.25 -0.52 -0.55 8.46 7.64 1a6dA1 SER 160 HA 0.01 0.05 0.34 -0.75 4.49 4.13 1a6dA1 SER 160 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1a6dA1 SER 160 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1a6dA1 GLY 161 H 0.01 0.08 -0.13 -0.55 8.43 7.84 1a6dA1 GLY 161 HA2 0.01 0.42 0.94 -0.51 4.01 4.87 1a6dA1 GLY 161 HA3 0.01 0.17 0.45 -0.51 4.01 4.12 1a6dA1 LYS 162 H 0.01 0.36 -0.40 -0.55 8.42 7.83 1a6dA1 LYS 162 HA 0.01 0.16 0.75 -0.75 4.32 4.49 1a6dA1 LYS 162 HB2 0.01 0.05 -0.09 -0.04 1.87 1.80 1a6dA1 LYS 162 HB3 0.01 -0.12 -0.06 -0.04 1.79 1.57 1a6dA1 LYS 162 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 1a6dA1 LYS 162 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.30 1a6dA1 LYS 162 HD2 0.00 -0.05 -0.13 -0.04 1.69 1.48 1a6dA1 LYS 162 HD3 0.01 0.02 -0.44 -0.04 1.68 1.23 1a6dA1 LYS 162 HE2 0.00 0.01 -0.14 -0.04 2.99 2.82 1a6dA1 LYS 162 HE3 0.00 0.14 -0.03 -0.04 2.99 3.06 1a6dA1 ASN 163 H 0.01 0.11 0.03 -0.55 8.53 8.14 1a6dA1 ASN 163 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1a6dA1 ASN 163 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1a6dA1 ASN 163 HA 0.02 0.18 0.53 -0.75 4.76 4.73 1a6dA1 ASN 163 HB2 0.02 0.08 0.07 -0.04 2.88 3.01 1a6dA1 ASN 163 HB3 0.02 -0.05 0.21 -0.04 2.79 2.93 1a6dA1 THR 164 H 0.02 0.64 -0.02 -0.55 8.28 8.37 1a6dA1 THR 164 HA 0.03 0.15 0.78 -0.75 4.39 4.60 1a6dA1 THR 164 HB 0.04 -0.09 -0.02 -0.04 4.32 4.21 1a6dA1 THR 164 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.02 1a6dA1 GLY 165 H 0.02 0.17 0.06 -0.55 8.43 8.14 1a6dA1 GLY 165 HA2 0.02 0.09 0.30 -0.51 4.01 3.90 1a6dA1 GLY 165 HA3 0.03 0.06 0.74 -0.51 4.01 4.32 1a6dA1 LEU 166 H 0.02 0.13 0.23 -0.55 8.37 8.21 1a6dA1 LEU 166 HA 0.03 0.31 0.98 -0.75 4.35 4.91 1a6dA1 LEU 166 HB2 0.01 0.00 0.10 -0.04 1.64 1.72 1a6dA1 LEU 166 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 1a6dA1 LEU 166 HG 0.01 0.05 0.03 -0.04 1.64 1.69 1a6dA1 LEU 166 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 1a6dA1 LEU 166 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 1a6dA1 SER 167 H 0.05 0.12 0.06 -0.55 8.46 8.15 1a6dA1 SER 167 HA 0.10 0.08 0.28 -0.75 4.49 4.18 1a6dA1 SER 167 HB2 0.12 0.16 0.08 -0.04 3.95 4.27 1a6dA1 SER 167 HB3 0.32 -0.01 0.10 -0.04 3.93 4.30 1a6dA1 ASN 168 H 0.06 0.24 -0.96 -0.55 8.53 7.32 1a6dA1 ASN 168 HD21 0.02 0.15 -0.04 -0.04 7.03 7.12 1a6dA1 ASN 168 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69 1a6dA1 ASN 168 HA 0.04 0.02 0.28 -0.75 4.76 4.35 1a6dA1 ASN 168 HB2 0.03 0.07 0.08 -0.04 2.88 3.01 1a6dA1 ASN 168 HB3 0.02 0.03 -0.02 -0.04 2.79 2.77 1a6dA1 ASP 169 H 0.06 0.28 -0.05 -0.55 8.40 8.14 1a6dA1 ASP 169 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1a6dA1 ASP 169 HB2 0.06 0.01 0.03 -0.04 2.71 2.77 1a6dA1 ASP 169 HB3 0.04 0.04 0.05 -0.04 2.70 2.78 1a6dA1 PHE 170 H 0.19 0.14 -0.40 -0.55 8.34 7.72 1a6dA1 PHE 170 HA -0.00 0.07 0.44 -0.75 4.62 4.37 1a6dA1 PHE 170 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 1a6dA1 PHE 170 HB3 0.01 0.19 0.18 -0.04 3.06 3.40 1a6dA1 PHE 170 HD2 0.01 -0.03 -0.01 -0.04 7.28 7.21 1a6dA1 PHE 170 HE2 0.03 0.07 0.03 -0.04 7.38 7.46 1a6dA1 PHE 170 HZ 0.04 0.35 -0.04 -0.04 7.32 7.63 1a6dA1 LEU 171 H 0.04 0.51 -0.05 -0.55 8.37 8.33 1a6dA1 LEU 171 HA -0.41 0.06 0.48 -0.75 4.35 3.74 1a6dA1 LEU 171 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1a6dA1 LEU 171 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.47 1a6dA1 LEU 171 HG 0.13 0.09 -0.10 -0.04 1.64 1.72 1a6dA1 LEU 171 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1a6dA1 LEU 171 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.76 1a6dA1 ALA 172 H -0.05 0.87 0.04 -0.55 8.40 8.71 1a6dA1 ALA 172 HA -0.05 -0.04 0.31 -0.75 4.34 3.80 1a6dA1 ALA 172 HB3 -0.03 0.03 0.08 -0.04 1.41 1.46 1a6dA1 ASP 173 H -0.08 0.47 -0.35 -0.55 8.40 7.89 1a6dA1 ASP 173 HA -0.08 -0.02 0.35 -0.75 4.63 4.13 1a6dA1 ASP 173 HB2 -0.08 0.16 0.14 -0.04 2.71 2.89 1a6dA1 ASP 173 HB3 -0.08 -0.02 -0.03 -0.04 2.70 2.53 1a6dA1 LEU 174 H -0.24 0.39 -0.26 -0.55 8.37 7.71 1a6dA1 LEU 174 HA -0.19 0.03 0.39 -0.75 4.35 3.83 1a6dA1 LEU 174 HB2 -0.23 0.20 0.21 -0.04 1.64 1.78 1a6dA1 LEU 174 HB3 -0.08 -0.05 -0.09 -0.04 1.64 1.38 1a6dA1 LEU 174 HG -0.70 0.16 0.03 -0.04 1.64 1.09 1a6dA1 LEU 174 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.48 1a6dA1 LEU 174 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1a6dA1 VAL 175 H -0.11 0.61 -0.14 -0.55 8.24 8.05 1a6dA1 VAL 175 HA -0.02 0.01 0.35 -0.75 4.13 3.71 1a6dA1 VAL 175 HB -0.06 0.18 0.17 -0.04 2.12 2.38 1a6dA1 VAL 175 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 1a6dA1 VAL 175 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 1a6dA1 VAL 176 H -0.07 0.55 -0.03 -0.55 8.24 8.14 1a6dA1 VAL 176 HA -0.05 -0.01 0.32 -0.75 4.13 3.63 1a6dA1 VAL 176 HB -0.08 0.10 0.09 -0.04 2.12 2.19 1a6dA1 VAL 176 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1a6dA1 VAL 176 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.84 1a6dA1 LYS 177 H -0.13 0.52 -0.34 -0.55 8.42 7.91 1a6dA1 LYS 177 HA -0.16 -0.02 0.36 -0.75 4.32 3.75 1a6dA1 LYS 177 HB2 -0.25 0.02 0.12 -0.04 1.87 1.71 1a6dA1 LYS 177 HB3 -0.37 0.14 0.20 -0.04 1.79 1.71 1a6dA1 LYS 177 HG2 -1.22 0.02 -0.19 -0.04 1.46 0.02 1a6dA1 LYS 177 HG3 -0.41 -0.04 0.01 -0.04 1.46 0.98 1a6dA1 LYS 177 HD2 -0.51 -0.01 -0.03 -0.04 1.69 1.10 1a6dA1 LYS 177 HD3 -0.89 -0.01 -0.04 -0.04 1.68 0.70 1a6dA1 LYS 177 HE2 -0.22 -0.00 -0.02 -0.04 2.99 2.72 1a6dA1 LYS 177 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.73 1a6dA1 ALA 178 H -0.06 0.71 -0.05 -0.55 8.40 8.44 1a6dA1 ALA 178 HA 0.32 0.03 0.39 -0.75 4.34 4.33 1a6dA1 ALA 178 HB3 0.16 -0.01 0.04 -0.04 1.41 1.56 1a6dA1 VAL 179 H 0.00 0.74 -0.04 -0.55 8.24 8.39 1a6dA1 VAL 179 HA 0.01 -0.02 0.31 -0.75 4.13 3.68 1a6dA1 VAL 179 HB -0.02 0.07 0.12 -0.04 2.12 2.25 1a6dA1 VAL 179 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.71 1a6dA1 VAL 179 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.86 1a6dA1 ASN 180 H -0.02 0.73 -0.09 -0.55 8.53 8.60 1a6dA1 ASN 180 HD21 -0.02 -0.07 -0.00 -0.04 7.03 6.90 1a6dA1 ASN 180 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 1a6dA1 ASN 180 HA -0.01 -0.01 0.32 -0.75 4.76 4.31 1a6dA1 ASN 180 HB2 -0.04 0.10 0.07 -0.04 2.88 2.97 1a6dA1 ASN 180 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 1a6dA1 ALA 181 H 0.02 0.31 -0.63 -0.55 8.40 7.55 1a6dA1 ALA 181 HA 0.04 0.04 0.61 -0.75 4.34 4.28 1a6dA1 ALA 181 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 1a6dA1 VAL 182 H 0.04 0.38 -0.03 -0.55 8.24 8.08 1a6dA1 VAL 182 HA 0.02 0.15 0.80 -0.75 4.13 4.34 1a6dA1 VAL 182 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1a6dA1 VAL 182 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.57 1a6dA1 VAL 182 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.76 1a6dA1 ALA 183 H 0.01 0.30 -0.09 -0.55 8.40 8.07 1a6dA1 ALA 183 HA 0.00 -0.04 0.61 -0.75 4.34 4.16 1a6dA1 ALA 183 HB3 0.00 0.01 -0.01 -0.04 1.41 1.36 1a6dA1 GLU 184 H 0.00 0.71 0.45 -0.55 8.60 9.22 1a6dA1 GLU 184 HA 0.00 0.18 0.85 -0.75 4.29 4.56 1a6dA1 GLU 184 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 1a6dA1 GLU 184 HB3 0.00 0.09 -0.01 -0.04 1.99 2.04 1a6dA1 GLU 184 HG2 0.00 0.02 0.00 -0.04 2.34 2.33 1a6dA1 GLU 184 HG3 0.00 0.12 0.18 -0.04 2.34 2.59 1a6dA1 VAL 185 H 0.00 0.20 0.15 -0.55 8.24 8.04 1a6dA1 VAL 185 HA 0.00 0.24 0.98 -0.75 4.13 4.60 1a6dA1 VAL 185 HB 0.00 -0.03 0.13 -0.04 2.12 2.19 1a6dA1 VAL 185 HG13 0.00 0.06 -0.24 -0.04 0.97 0.75 1a6dA1 VAL 185 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.73 1a6dA1 ARG 186 H 0.00 0.75 0.19 -0.55 8.46 8.85 1a6dA1 ARG 186 HA 0.00 0.15 0.67 -0.75 4.34 4.40 1a6dA1 ARG 186 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 1a6dA1 ARG 186 HB3 0.00 -0.12 0.20 -0.04 1.80 1.84 1a6dA1 ARG 186 HG2 0.00 0.02 -0.11 -0.04 1.67 1.54 1a6dA1 ARG 186 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.60 1a6dA1 ARG 186 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1a6dA1 ARG 186 HD3 0.00 0.06 -0.04 -0.04 3.22 3.20 1a6dA1 ASP 187 H 0.00 0.13 0.10 -0.55 8.40 8.09 1a6dA1 ASP 187 HA 0.00 0.10 0.43 -0.75 4.63 4.41 1a6dA1 ASP 187 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1a6dA1 ASP 187 HB3 0.00 -0.01 0.23 -0.04 2.70 2.88 1a6dA1 GLY 188 H 0.00 0.41 0.32 -0.55 8.43 8.62 1a6dA1 GLY 188 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1a6dA1 GLY 188 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1a6dA1 LYS 189 H 0.00 0.07 -1.09 -0.55 8.42 6.85 1a6dA1 LYS 189 HA 0.00 0.27 1.09 -0.75 4.32 4.92 1a6dA1 LYS 189 HB2 0.00 0.07 -0.06 -0.04 1.87 1.84 1a6dA1 LYS 189 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1a6dA1 LYS 189 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1a6dA1 LYS 189 HG3 0.00 0.29 -0.03 -0.04 1.46 1.68 1a6dA1 LYS 189 HD2 0.00 -0.18 -0.09 -0.04 1.69 1.37 1a6dA1 LYS 189 HD3 0.00 0.05 -0.17 -0.04 1.68 1.52 1a6dA1 LYS 189 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1a6dA1 LYS 189 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1a6dA1 THR 190 H 0.00 0.23 0.16 -0.55 8.28 8.13 1a6dA1 THR 190 HA 0.00 0.22 0.79 -0.75 4.39 4.65 1a6dA1 THR 190 HB 0.00 0.10 0.14 -0.04 4.32 4.52 1a6dA1 THR 190 HG23 -0.00 -0.01 -0.27 -0.04 1.22 0.90 1a6dA1 ILE 191 H 0.00 0.93 0.45 -0.55 8.25 9.08 1a6dA1 ILE 191 HA 0.00 0.11 0.86 -0.75 4.18 4.39 1a6dA1 ILE 191 HB 0.00 0.02 0.07 -0.04 1.89 1.95 1a6dA1 ILE 191 HG12 0.00 0.07 -0.17 -0.04 1.49 1.35 1a6dA1 ILE 191 HG13 0.00 0.03 -0.32 -0.04 1.21 0.87 1a6dA1 ILE 191 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1a6dA1 ILE 191 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1a6dA1 VAL 192 H 0.00 0.18 0.06 -0.55 8.24 7.93 1a6dA1 VAL 192 HA 0.00 0.26 0.90 -0.75 4.13 4.54 1a6dA1 VAL 192 HB 0.00 0.03 -0.08 -0.04 2.12 2.03 1a6dA1 VAL 192 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 1a6dA1 VAL 192 HG23 -0.00 -0.03 0.09 -0.04 0.95 0.97 1a6dA1 ASP 193 H 0.00 0.35 -0.01 -0.55 8.40 8.20 1a6dA1 ASP 193 HA -0.00 0.07 0.77 -0.75 4.63 4.71 1a6dA1 ASP 193 HB2 -0.00 0.06 0.06 -0.04 2.71 2.79 1a6dA1 ASP 193 HB3 -0.00 0.09 0.12 -0.04 2.70 2.87 1a6dA1 THR 194 H -0.00 0.24 0.17 -0.55 8.28 8.14 1a6dA1 THR 194 HA 0.00 0.16 0.43 -0.75 4.39 4.23 1a6dA1 THR 194 HB -0.00 0.03 0.03 -0.04 4.32 4.34 1a6dA1 THR 194 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 1a6dA1 ALA 195 H -0.00 0.02 -0.25 -0.55 8.40 7.63 1a6dA1 ALA 195 HA -0.01 0.11 0.35 -0.75 4.34 4.03 1a6dA1 ALA 195 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1a6dA1 ASN 196 H -0.00 0.27 -0.80 -0.55 8.53 7.45 1a6dA1 ASN 196 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 1a6dA1 ASN 196 HD22 -0.01 0.00 0.08 -0.04 7.74 7.77 1a6dA1 ASN 196 HA -0.01 0.11 0.76 -0.75 4.76 4.87 1a6dA1 ASN 196 HB2 0.00 0.17 0.08 -0.04 2.88 3.09 1a6dA1 ASN 196 HB3 0.00 0.11 0.13 -0.04 2.79 2.99 1a6dA1 ILE 197 H -0.00 0.52 -0.23 -0.55 8.25 7.99 1a6dA1 ILE 197 HA -0.01 0.20 0.82 -0.75 4.18 4.44 1a6dA1 ILE 197 HB 0.00 0.06 0.19 -0.04 1.89 2.10 1a6dA1 ILE 197 HG12 0.04 0.06 -0.14 -0.04 1.49 1.40 1a6dA1 ILE 197 HG13 0.01 -0.02 -0.13 -0.04 1.21 1.03 1a6dA1 ILE 197 HG23 0.02 -0.03 -0.21 -0.04 0.93 0.67 1a6dA1 ILE 197 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1a6dA1 LYS 198 H -0.04 0.78 0.33 -0.55 8.42 8.93 1a6dA1 LYS 198 HA -0.03 0.07 0.70 -0.75 4.32 4.31 1a6dA1 LYS 198 HB2 -0.06 0.17 0.15 -0.04 1.87 2.09 1a6dA1 LYS 198 HB3 -0.07 -0.16 0.24 -0.04 1.79 1.76 1a6dA1 LYS 198 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1a6dA1 LYS 198 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.38 1a6dA1 LYS 198 HD2 -0.09 0.07 0.07 -0.04 1.69 1.70 1a6dA1 LYS 198 HD3 -0.06 -0.04 -0.19 -0.04 1.68 1.34 1a6dA1 LYS 198 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1a6dA1 LYS 198 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 1a6dA1 VAL 199 H -0.02 0.23 0.19 -0.55 8.24 8.09 1a6dA1 VAL 199 HA -0.02 0.19 1.09 -0.75 4.13 4.63 1a6dA1 VAL 199 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1a6dA1 VAL 199 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1a6dA1 VAL 199 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.80 1a6dA1 ASP 200 H -0.02 0.80 0.46 -0.55 8.40 9.09 1a6dA1 ASP 200 HA -0.02 0.13 0.78 -0.75 4.63 4.77 1a6dA1 ASP 200 HB2 -0.05 0.03 -0.27 -0.04 2.71 2.38 1a6dA1 ASP 200 HB3 -0.04 -0.03 -0.06 -0.04 2.70 2.53 1a6dA1 LYS 201 H -0.00 0.23 0.22 -0.55 8.42 8.31 1a6dA1 LYS 201 HA 0.02 0.25 1.00 -0.75 4.32 4.83 1a6dA1 LYS 201 HB2 0.02 -0.05 -0.06 -0.04 1.87 1.74 1a6dA1 LYS 201 HB3 0.01 0.04 -0.13 -0.04 1.79 1.68 1a6dA1 LYS 201 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 1a6dA1 LYS 201 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 1a6dA1 LYS 201 HD2 0.02 -0.11 -0.28 -0.04 1.69 1.27 1a6dA1 LYS 201 HD3 0.01 0.10 -0.27 -0.04 1.68 1.48 1a6dA1 LYS 201 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.81 1a6dA1 LYS 201 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 1a6dA1 LYS 202 H 0.03 0.80 0.28 -0.55 8.42 8.97 1a6dA1 LYS 202 HA 0.02 0.07 0.72 -0.75 4.32 4.39 1a6dA1 LYS 202 HB2 0.03 0.08 -0.25 -0.04 1.87 1.69 1a6dA1 LYS 202 HB3 0.04 0.03 0.01 -0.04 1.79 1.84 1a6dA1 LYS 202 HG2 0.05 0.14 -0.15 -0.04 1.46 1.46 1a6dA1 LYS 202 HG3 0.03 -0.22 -0.08 -0.04 1.46 1.15 1a6dA1 LYS 202 HD2 0.03 -0.06 0.13 -0.04 1.69 1.74 1a6dA1 LYS 202 HD3 0.02 -0.08 0.19 -0.04 1.68 1.77 1a6dA1 LYS 202 HE2 0.02 0.16 0.07 -0.04 2.99 3.19 1a6dA1 LYS 202 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1a6dA1 ASN 203 H 0.03 0.21 0.14 -0.55 8.53 8.36 1a6dA1 ASN 203 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1a6dA1 ASN 203 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1a6dA1 ASN 203 HA 0.03 -0.04 0.35 -0.75 4.76 4.35 1a6dA1 ASN 203 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 1a6dA1 ASN 203 HB3 0.02 0.06 0.17 -0.04 2.79 2.99 1a6dA1 GLY 204 H 0.03 0.12 -0.51 -0.55 8.43 7.52 1a6dA1 GLY 204 HA2 0.02 0.02 0.46 -0.51 4.01 4.00 1a6dA1 GLY 204 HA3 0.03 0.10 0.36 -0.51 4.01 3.98 1a6dA1 GLY 205 H 0.02 0.12 0.23 -0.55 8.43 8.25 1a6dA1 GLY 205 HA2 0.02 -0.06 0.31 -0.51 4.01 3.77 1a6dA1 GLY 205 HA3 0.01 0.09 0.35 -0.51 4.01 3.96 1a6dA1 SER 206 H 0.01 0.16 0.02 -0.55 8.46 8.10 1a6dA1 SER 206 HA -0.00 0.07 0.38 -0.75 4.49 4.19 1a6dA1 SER 206 HB2 -0.01 0.02 -0.20 -0.04 3.95 3.73 1a6dA1 SER 206 HB3 0.00 0.32 0.44 -0.04 3.93 4.66 1a6dA1 VAL 207 H 0.04 0.21 -0.49 -0.55 8.24 7.45 1a6dA1 VAL 207 HA 0.08 0.42 0.42 -0.75 4.13 4.31 1a6dA1 VAL 207 HB 0.04 0.18 0.28 -0.04 2.12 2.59 1a6dA1 VAL 207 HG13 0.14 0.02 -0.08 -0.04 0.97 1.01 1a6dA1 VAL 207 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1a6dA1 ASN 208 H -0.04 0.75 -0.18 -0.55 8.53 8.51 1a6dA1 ASN 208 HD21 -0.09 -0.07 0.08 -0.04 7.03 6.91 1a6dA1 ASN 208 HD22 -0.09 0.12 0.14 -0.04 7.74 7.87 1a6dA1 ASN 208 HA -0.61 0.09 0.51 -0.75 4.76 3.99 1a6dA1 ASN 208 HB2 -0.16 -0.01 0.00 -0.04 2.88 2.67 1a6dA1 ASN 208 HB3 -0.39 0.05 0.08 -0.04 2.79 2.49 1a6dA1 ASP 209 H 0.01 -0.16 -0.89 -0.55 8.40 6.81 1a6dA1 ASP 209 HA 0.02 0.18 0.55 -0.75 4.63 4.63 1a6dA1 ASP 209 HB2 0.04 -0.15 -0.10 -0.04 2.71 2.46 1a6dA1 ASP 209 HB3 0.05 0.02 -0.03 -0.04 2.70 2.70 1a6dA1 THR 210 H 0.23 0.42 -0.37 -0.55 8.28 8.02 1a6dA1 THR 210 HA 0.13 0.24 0.62 -0.75 4.39 4.63 1a6dA1 THR 210 HB 0.34 0.00 0.04 -0.04 4.32 4.66 1a6dA1 THR 210 HG23 0.06 0.00 -0.23 -0.04 1.22 1.01 1a6dA1 GLN 211 H 0.11 0.42 0.30 -0.55 8.47 8.76 1a6dA1 GLN 211 HE21 0.08 -0.08 -0.07 -0.04 6.97 6.87 1a6dA1 GLN 211 HE22 0.08 0.21 -0.03 -0.04 7.69 7.91 1a6dA1 GLN 211 HA 0.18 0.24 0.92 -0.75 4.36 4.95 1a6dA1 GLN 211 HB2 0.12 -0.11 0.03 -0.04 2.15 2.16 1a6dA1 GLN 211 HB3 0.12 0.02 -0.06 -0.04 2.02 2.06 1a6dA1 GLN 211 HG2 0.09 -0.00 -0.07 -0.04 2.40 2.38 1a6dA1 GLN 211 HG3 0.11 0.28 -0.28 -0.04 2.39 2.46 1a6dA1 PHE 212 H 0.21 0.24 0.12 -0.55 8.34 8.36 1a6dA1 PHE 212 HA 0.01 0.23 0.90 -0.75 4.62 5.01 1a6dA1 PHE 212 HB2 -0.02 -0.02 0.03 -0.04 3.15 3.11 1a6dA1 PHE 212 HB3 0.02 -0.03 0.16 -0.04 3.06 3.18 1a6dA1 PHE 212 HD2 -0.00 -0.05 -0.06 -0.04 7.28 7.13 1a6dA1 PHE 212 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 1a6dA1 PHE 212 HZ -0.00 0.07 -0.08 -0.04 7.32 7.27 1a6dA1 ILE 213 H -0.45 0.82 0.32 -0.55 8.25 8.39 1a6dA1 ILE 213 HA -0.10 0.15 0.90 -0.75 4.18 4.38 1a6dA1 ILE 213 HB -0.13 -0.01 -0.00 -0.04 1.89 1.70 1a6dA1 ILE 213 HG12 0.29 0.03 -0.19 -0.04 1.49 1.58 1a6dA1 ILE 213 HG13 0.06 -0.07 -0.53 -0.04 1.21 0.63 1a6dA1 ILE 213 HG23 0.08 0.00 -0.36 -0.04 0.93 0.60 1a6dA1 ILE 213 HD13 0.07 -0.01 -0.23 -0.04 0.88 0.67 1a6dA1 SER 214 H -0.08 0.16 0.07 -0.55 8.46 8.06 1a6dA1 SER 214 HA -0.17 0.23 0.89 -0.75 4.49 4.69 1a6dA1 SER 214 HB2 0.01 -0.09 0.31 -0.04 3.95 4.14 1a6dA1 SER 214 HB3 0.02 0.11 0.23 -0.04 3.93 4.26 1a6dA1 GLY 215 H -0.13 0.43 0.05 -0.55 8.43 8.22 1a6dA1 GLY 215 HA2 -0.04 0.07 0.30 -0.51 4.01 3.82 1a6dA1 GLY 215 HA3 -0.03 0.16 0.69 -0.51 4.01 4.32 1a6dA1 ILE 216 H -0.05 0.60 0.23 -0.55 8.25 8.48 1a6dA1 ILE 216 HA -0.10 0.16 0.78 -0.75 4.18 4.27 1a6dA1 ILE 216 HB -0.06 -0.03 0.07 -0.04 1.89 1.83 1a6dA1 ILE 216 HG12 -0.04 0.00 -0.13 -0.04 1.49 1.28 1a6dA1 ILE 216 HG13 -0.04 -0.02 -0.20 -0.04 1.21 0.91 1a6dA1 ILE 216 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1a6dA1 ILE 216 HD13 -0.05 0.05 -0.23 -0.04 0.88 0.60 1a6dA1 VAL 217 H -0.16 0.19 0.08 -0.55 8.24 7.80 1a6dA1 VAL 217 HA -0.52 0.19 0.82 -0.75 4.13 3.88 1a6dA1 VAL 217 HB -0.39 0.01 -0.10 -0.04 2.12 1.60 1a6dA1 VAL 217 HG13 -0.17 -0.01 -0.12 -0.04 0.97 0.64 1a6dA1 VAL 217 HG23 -0.90 -0.00 -0.17 -0.04 0.95 -0.16 1a6dA1 ILE 218 H -0.27 0.76 0.22 -0.55 8.25 8.41 1a6dA1 ILE 218 HA -0.09 0.08 0.84 -0.75 4.18 4.27 1a6dA1 ILE 218 HB -0.05 0.14 0.07 -0.04 1.89 2.01 1a6dA1 ILE 218 HG12 -0.04 -0.05 -0.05 -0.04 1.49 1.30 1a6dA1 ILE 218 HG13 -0.07 0.03 -0.58 -0.04 1.21 0.54 1a6dA1 ILE 218 HG23 -0.00 -0.04 -0.21 -0.04 0.93 0.64 1a6dA1 ILE 218 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.65 1a6dA1 ASP 219 H -0.05 0.18 0.04 -0.55 8.40 8.01 1a6dA1 ASP 219 HA -0.02 0.07 0.45 -0.75 4.63 4.37 1a6dA1 ASP 219 HB2 -0.03 -0.01 0.13 -0.04 2.71 2.76 1a6dA1 ASP 219 HB3 -0.02 0.00 0.25 -0.04 2.70 2.90 1a6dA1 LYS 220 H 0.01 0.60 0.26 -0.55 8.42 8.74 1a6dA1 LYS 220 HA 0.01 0.09 0.75 -0.75 4.32 4.42 1a6dA1 LYS 220 HB2 0.02 -0.10 -0.20 -0.04 1.87 1.55 1a6dA1 LYS 220 HB3 0.02 0.09 -0.08 -0.04 1.79 1.78 1a6dA1 LYS 220 HG2 0.00 0.15 -0.29 -0.04 1.46 1.28 1a6dA1 LYS 220 HG3 0.01 -0.09 -0.18 -0.04 1.46 1.15 1a6dA1 LYS 220 HD2 0.01 0.17 0.02 -0.04 1.69 1.85 1a6dA1 LYS 220 HD3 0.01 -0.09 0.15 -0.04 1.68 1.71 1a6dA1 LYS 220 HE2 0.00 -0.04 0.09 -0.04 2.99 3.00 1a6dA1 LYS 220 HE3 0.00 0.17 -0.00 -0.04 2.99 3.12 1a6dA1 GLU 221 H 0.01 0.09 0.15 -0.55 8.60 8.31 1a6dA1 GLU 221 HA 0.05 0.13 0.61 -0.75 4.29 4.33 1a6dA1 GLU 221 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1a6dA1 GLU 221 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 1a6dA1 GLU 221 HG2 -0.02 0.15 0.04 -0.04 2.34 2.46 1a6dA1 GLU 221 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1a6dA1 LYS 222 H -0.04 0.11 0.05 -0.55 8.42 7.98 1a6dA1 LYS 222 HA -0.29 0.19 0.57 -0.75 4.32 4.03 1a6dA1 LYS 222 HB2 -0.59 -0.02 0.08 -0.04 1.87 1.30 1a6dA1 LYS 222 HB3 -0.95 0.02 0.01 -0.04 1.79 0.83 1a6dA1 LYS 222 HG2 -0.08 -0.10 0.04 -0.04 1.46 1.27 1a6dA1 LYS 222 HG3 -0.12 -0.08 -0.15 -0.04 1.46 1.07 1a6dA1 LYS 222 HD2 -0.10 0.06 -0.05 -0.04 1.69 1.56 1a6dA1 LYS 222 HD3 -0.25 0.09 -0.11 -0.04 1.68 1.38 1a6dA1 LYS 222 HE2 0.09 0.08 -0.28 -0.04 2.99 2.84 1a6dA1 LYS 222 HE3 0.03 -0.21 -0.04 -0.04 2.99 2.74 1a6dA1 VAL 223 H -0.13 0.69 0.34 -0.55 8.24 8.59 1a6dA1 VAL 223 HA -0.03 0.07 0.32 -0.75 4.13 3.73 1a6dA1 VAL 223 HB 0.01 -0.05 -0.06 -0.04 2.12 1.98 1a6dA1 VAL 223 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.87 1a6dA1 VAL 223 HG23 -0.03 0.09 -0.08 -0.04 0.95 0.89 1a6dA1 HIS 224 H -0.02 0.17 -0.32 -0.55 8.41 7.69 1a6dA1 HIS 224 HA -0.05 0.12 0.88 -0.75 4.63 4.83 1a6dA1 HIS 224 HB2 -0.05 -0.02 -0.24 -0.04 3.26 2.91 1a6dA1 HIS 224 HB3 -0.06 0.05 -0.01 -0.04 3.20 3.13 1a6dA1 HIS 224 HD2 -0.03 -0.02 -0.10 -0.04 6.97 6.79 1a6dA1 HIS 224 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.74 1a6dA1 SER 225 H -0.40 0.14 0.10 -0.55 8.46 7.76 1a6dA1 SER 225 HA -0.06 0.12 0.28 -0.75 4.49 4.07 1a6dA1 SER 225 HB2 -0.21 -0.06 0.09 -0.04 3.95 3.73 1a6dA1 SER 225 HB3 -0.08 0.05 0.01 -0.04 3.93 3.87 1a6dA1 LYS 226 H 0.07 -0.01 -0.14 -0.55 8.42 7.78 1a6dA1 LYS 226 HA 0.07 0.09 0.38 -0.75 4.32 4.12 1a6dA1 LYS 226 HB2 0.28 -0.05 -0.03 -0.04 1.87 2.03 1a6dA1 LYS 226 HB3 0.08 0.09 0.07 -0.04 1.79 1.99 1a6dA1 LYS 226 HG2 0.07 0.03 -0.00 -0.04 1.46 1.52 1a6dA1 LYS 226 HG3 0.15 -0.11 0.01 -0.04 1.46 1.47 1a6dA1 LYS 226 HD2 0.21 -0.02 -0.03 -0.04 1.69 1.81 1a6dA1 LYS 226 HD3 0.07 0.06 -0.02 -0.04 1.68 1.75 1a6dA1 LYS 226 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1a6dA1 LYS 226 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.97 1a6dA1 MET 227 H 0.11 0.40 -0.66 -0.55 8.47 7.78 1a6dA1 MET 227 HA 0.03 0.15 0.55 -0.75 4.52 4.50 1a6dA1 MET 227 HB2 -0.08 0.03 0.09 -0.04 2.15 2.14 1a6dA1 MET 227 HB3 -0.05 0.02 0.05 -0.04 2.03 2.01 1a6dA1 MET 227 HG2 -0.05 0.18 -0.04 -0.04 2.63 2.69 1a6dA1 MET 227 HG3 0.05 -0.15 -0.07 -0.04 2.56 2.35 1a6dA1 MET 227 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.92 1a6dA1 PRO 228 HA 0.07 -0.02 0.42 -0.51 4.44 4.40 1a6dA1 PRO 228 HB2 0.11 0.01 -0.10 -0.04 2.28 2.27 1a6dA1 PRO 228 HB3 0.07 0.05 0.15 -0.04 2.02 2.26 1a6dA1 PRO 228 HG2 0.25 -0.10 -0.07 -0.04 2.03 2.08 1a6dA1 PRO 228 HG3 0.10 0.26 0.03 -0.04 2.03 2.38 1a6dA1 PRO 228 HD2 0.06 0.07 0.01 -0.04 3.68 3.79 1a6dA1 PRO 228 HD3 0.05 0.18 0.15 -0.04 3.65 4.00 1a6dA1 ASP 229 H 0.07 0.12 0.22 -0.55 8.40 8.27 1a6dA1 ASP 229 HA 0.16 0.12 0.67 -0.75 4.63 4.83 1a6dA1 ASP 229 HB2 0.05 -0.02 0.19 -0.04 2.71 2.88 1a6dA1 ASP 229 HB3 0.05 0.01 0.04 -0.04 2.70 2.75 1a6dA1 VAL 230 H 0.06 0.13 -0.03 -0.55 8.24 7.85 1a6dA1 VAL 230 HA -0.05 0.24 0.85 -0.75 4.13 4.42 1a6dA1 VAL 230 HB -0.01 0.06 0.01 -0.04 2.12 2.13 1a6dA1 VAL 230 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.86 1a6dA1 VAL 230 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 1a6dA1 VAL 231 H -0.11 0.90 0.36 -0.55 8.24 8.84 1a6dA1 VAL 231 HA -0.02 0.14 0.86 -0.75 4.13 4.36 1a6dA1 VAL 231 HB -0.15 -0.06 0.14 -0.04 2.12 2.02 1a6dA1 VAL 231 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.68 1a6dA1 VAL 231 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1a6dA1 LYS 232 H -0.01 0.23 0.15 -0.55 8.42 8.23 1a6dA1 LYS 232 HA -0.02 0.34 1.10 -0.75 4.32 4.99 1a6dA1 LYS 232 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1a6dA1 LYS 232 HB3 -0.01 0.01 0.07 -0.04 1.79 1.81 1a6dA1 LYS 232 HG2 -0.01 -0.09 -0.27 -0.04 1.46 1.04 1a6dA1 LYS 232 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1a6dA1 LYS 232 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1a6dA1 LYS 232 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.63 1a6dA1 LYS 232 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1a6dA1 LYS 232 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.79 1a6dA1 ASN 233 H -0.01 0.66 0.41 -0.55 8.53 9.04 1a6dA1 ASN 233 HD21 -0.00 -0.05 0.06 -0.04 7.03 6.99 1a6dA1 ASN 233 HD22 -0.01 0.05 0.16 -0.04 7.74 7.90 1a6dA1 ASN 233 HA -0.01 0.01 0.39 -0.75 4.76 4.40 1a6dA1 ASN 233 HB2 -0.00 0.16 0.22 -0.04 2.88 3.22 1a6dA1 ASN 233 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.91 1a6dA1 ALA 234 H -0.02 0.58 0.02 -0.55 8.40 8.43 1a6dA1 ALA 234 HA -0.01 0.13 0.48 -0.75 4.34 4.19 1a6dA1 ALA 234 HB3 -0.03 -0.02 -0.23 -0.04 1.41 1.09 1a6dA1 LYS 235 H -0.00 0.17 0.10 -0.55 8.42 8.14 1a6dA1 LYS 235 HA 0.00 0.34 0.77 -0.75 4.32 4.68 1a6dA1 LYS 235 HB2 0.01 0.09 0.25 -0.04 1.87 2.18 1a6dA1 LYS 235 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 1a6dA1 LYS 235 HG2 0.00 0.03 -0.06 -0.04 1.46 1.38 1a6dA1 LYS 235 HG3 0.00 0.02 -0.12 -0.04 1.46 1.32 1a6dA1 LYS 235 HD2 0.00 -0.07 0.00 -0.04 1.69 1.58 1a6dA1 LYS 235 HD3 0.00 0.23 0.06 -0.04 1.68 1.94 1a6dA1 LYS 235 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1a6dA1 LYS 235 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 1a6dA1 ILE 236 H 0.00 0.76 0.03 -0.55 8.25 8.49 1a6dA1 ILE 236 HA 0.01 0.09 0.74 -0.75 4.18 4.27 1a6dA1 ILE 236 HB 0.00 -0.03 -0.07 -0.04 1.89 1.75 1a6dA1 ILE 236 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.14 1a6dA1 ILE 236 HG13 -0.01 0.07 -0.44 -0.04 1.21 0.80 1a6dA1 ILE 236 HG23 0.01 -0.02 -0.44 -0.04 0.93 0.44 1a6dA1 ILE 236 HD13 -0.01 -0.00 -0.29 -0.04 0.88 0.53 1a6dA1 ALA 237 H 0.02 0.57 0.25 -0.55 8.40 8.70 1a6dA1 ALA 237 HA 0.01 0.17 0.71 -0.75 4.34 4.48 1a6dA1 ALA 237 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1a6dA1 LEU 238 H 0.01 0.32 0.15 -0.55 8.37 8.31 1a6dA1 LEU 238 HA 0.02 0.21 0.91 -0.75 4.35 4.73 1a6dA1 LEU 238 HB2 0.01 0.05 -0.03 -0.04 1.64 1.63 1a6dA1 LEU 238 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.52 1a6dA1 LEU 238 HG 0.01 0.04 -0.23 -0.04 1.64 1.42 1a6dA1 LEU 238 HD13 0.00 0.03 -0.29 -0.04 0.93 0.63 1a6dA1 LEU 238 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.62 1a6dA1 ILE 239 H 0.02 0.66 0.29 -0.55 8.25 8.67 1a6dA1 ILE 239 HA 0.01 0.34 1.17 -0.75 4.18 4.95 1a6dA1 ILE 239 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 1a6dA1 ILE 239 HG12 0.02 0.06 -0.20 -0.04 1.49 1.33 1a6dA1 ILE 239 HG13 0.02 -0.06 -0.70 -0.04 1.21 0.43 1a6dA1 ILE 239 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1a6dA1 ILE 239 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1a6dA1 ASP 240 H 0.01 0.76 0.29 -0.55 8.40 8.91 1a6dA1 ASP 240 HA 0.01 0.05 0.49 -0.75 4.63 4.43 1a6dA1 ASP 240 HB2 0.01 0.13 -0.23 -0.04 2.71 2.58 1a6dA1 ASP 240 HB3 0.01 -0.03 -0.19 -0.04 2.70 2.44 1a6dA1 SER 241 H 0.01 0.12 0.09 -0.55 8.46 8.14 1a6dA1 SER 241 HA 0.01 0.16 0.88 -0.75 4.49 4.79 1a6dA1 SER 241 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1a6dA1 SER 241 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1a6dA1 ALA 242 H 0.02 0.12 0.15 -0.55 8.40 8.14 1a6dA1 ALA 242 HA 0.04 0.16 0.53 -0.75 4.34 4.31 1a6dA1 ALA 242 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1a6dA1 LEU 243 H 0.06 0.66 0.18 -0.55 8.37 8.73 1a6dA1 LEU 243 HA 0.09 0.17 0.63 -0.75 4.35 4.49 1a6dA1 LEU 243 HB2 0.07 0.05 0.20 -0.04 1.64 1.92 1a6dA1 LEU 243 HB3 0.14 -0.13 0.25 -0.04 1.64 1.86 1a6dA1 LEU 243 HG 0.09 -0.00 -0.03 -0.04 1.64 1.65 1a6dA1 LEU 243 HD13 0.04 0.04 -0.17 -0.04 0.93 0.80 1a6dA1 LEU 243 HD23 0.05 0.01 -0.10 -0.04 0.89 0.82 1a6dA1 GLU 244 H 0.09 0.57 -0.35 -0.55 8.60 8.36 1a6dA1 GLU 244 HA 0.44 0.05 0.65 -0.75 4.29 4.68 1a6dA1 GLU 244 HB2 0.08 0.03 -0.18 -0.04 2.09 1.98 1a6dA1 GLU 244 HB3 0.12 0.05 0.03 -0.04 1.99 2.15 1a6dA1 GLU 244 HG2 0.12 -0.05 -0.05 -0.04 2.34 2.32 1a6dA1 GLU 244 HG3 0.11 -0.03 -0.62 -0.04 2.34 1.77 1a6dA1 ILE 245 H 0.21 0.08 0.09 -0.55 8.25 8.07 1a6dA1 ILE 245 HA -0.18 0.07 0.52 -0.75 4.18 3.84 1a6dA1 ILE 245 HB 0.07 -0.03 0.12 -0.04 1.89 2.02 1a6dA1 ILE 245 HG12 0.08 -0.09 0.03 -0.04 1.49 1.46 1a6dA1 ILE 245 HG13 0.10 0.01 0.02 -0.04 1.21 1.30 1a6dA1 ILE 245 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.69 1a6dA1 ILE 245 HD13 -0.39 0.03 0.00 -0.04 0.88 0.49 1a6dA1 LYS 246 H -0.07 0.16 0.19 -0.55 8.42 8.15 1a6dA1 LYS 246 HA -0.00 0.11 0.81 -0.75 4.32 4.49 1a6dA1 LYS 246 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 1a6dA1 LYS 246 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.80 1a6dA1 LYS 246 HG2 -0.01 0.15 -0.31 -0.04 1.46 1.24 1a6dA1 LYS 246 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1a6dA1 LYS 246 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1a6dA1 LYS 246 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.54 1a6dA1 LYS 246 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.86 1a6dA1 LYS 246 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1a6dA1 LYS 247 H 0.00 0.16 0.14 -0.55 8.42 8.17 1a6dA1 LYS 247 HA -0.00 0.10 0.78 -0.75 4.32 4.44 1a6dA1 LYS 247 HB2 0.00 0.03 0.10 -0.04 1.87 1.95 1a6dA1 LYS 247 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 1a6dA1 LYS 247 HG2 0.00 0.00 -0.11 -0.04 1.46 1.31 1a6dA1 LYS 247 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.34 1a6dA1 LYS 247 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1a6dA1 LYS 247 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1a6dA1 LYS 247 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1a6dA1 LYS 247 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.93 1a6dA1 THR 248 H -0.00 0.07 0.09 -0.55 8.28 7.90 1a6dA1 THR 248 HA -0.00 0.05 0.43 -0.75 4.39 4.11 1a6dA1 THR 248 HB -0.00 -0.06 0.07 -0.04 4.32 4.29 1a6dA1 THR 248 HG23 0.00 0.00 0.03 -0.04 1.22 1.22 1a6dA1 GLU 249 H -0.00 0.07 0.12 -0.55 8.60 8.24 1a6dA1 GLU 249 HA -0.00 0.15 0.53 -0.75 4.29 4.21 1a6dA1 GLU 249 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.14 1a6dA1 GLU 249 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.90 1a6dA1 GLU 249 HG2 -0.00 0.00 0.01 -0.04 2.34 2.32 1a6dA1 GLU 249 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1a6dA1 ILE 250 H -0.00 0.00 0.01 -0.55 8.25 7.71 1a6dA1 ILE 250 HA -0.00 0.06 0.57 -0.75 4.18 4.05 1a6dA1 ILE 250 HB -0.00 -0.03 0.10 -0.04 1.89 1.92 1a6dA1 ILE 250 HG12 -0.00 0.04 0.02 -0.04 1.49 1.52 1a6dA1 ILE 250 HG13 -0.00 -0.10 0.06 -0.04 1.21 1.12 1a6dA1 ILE 250 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.87 1a6dA1 ILE 250 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 1a6dA1 GLU 251 H -0.00 0.09 0.11 -0.55 8.60 8.26 1a6dA1 GLU 251 HA -0.00 0.05 0.23 -0.75 4.29 3.81 1a6dA1 GLU 251 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 1a6dA1 GLU 251 HB3 -0.00 -0.00 -0.13 -0.04 1.99 1.81 1a6dA1 GLU 251 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1a6dA1 GLU 251 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1a6dA1 ALA 252 H -0.01 0.19 0.15 -0.55 8.40 8.19 1a6dA1 ALA 252 HA -0.00 0.16 0.87 -0.75 4.34 4.61 1a6dA1 ALA 252 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1a6dA1 LYS 253 H -0.01 0.27 0.13 -0.55 8.42 8.26 1a6dA1 LYS 253 HA -0.04 0.15 0.85 -0.75 4.32 4.52 1a6dA1 LYS 253 HB2 -0.02 0.02 -0.12 -0.04 1.87 1.71 1a6dA1 LYS 253 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 1a6dA1 LYS 253 HG2 -0.04 0.05 -0.26 -0.04 1.46 1.17 1a6dA1 LYS 253 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 1a6dA1 LYS 253 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.55 1a6dA1 LYS 253 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.55 1a6dA1 LYS 253 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1a6dA1 LYS 253 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1a6dA1 VAL 254 H -0.09 0.20 0.13 -0.55 8.24 7.93 1a6dA1 VAL 254 HA -0.12 0.14 0.76 -0.75 4.13 4.16 1a6dA1 VAL 254 HB -0.29 0.00 0.08 -0.04 2.12 1.88 1a6dA1 VAL 254 HG13 -1.00 -0.00 -0.15 -0.04 0.97 -0.22 1a6dA1 VAL 254 HG23 -0.13 0.01 -0.09 -0.04 0.95 0.71 1a6dA1 GLN 255 H -0.10 0.22 0.11 -0.55 8.47 8.16 1a6dA1 GLN 255 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1a6dA1 GLN 255 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 1a6dA1 GLN 255 HA -0.08 0.17 0.86 -0.75 4.36 4.56 1a6dA1 GLN 255 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 1a6dA1 GLN 255 HB3 -0.02 0.03 -0.07 -0.04 2.02 1.93 1a6dA1 GLN 255 HG2 -0.04 -0.02 -0.37 -0.04 2.40 1.93 1a6dA1 GLN 255 HG3 -0.02 0.02 -0.08 -0.04 2.39 2.28 1a6dA1 ILE 256 H -0.07 0.26 0.06 -0.55 8.25 7.95 1a6dA1 ILE 256 HA 0.03 0.11 0.89 -0.75 4.18 4.45 1a6dA1 ILE 256 HB -0.04 0.06 0.06 -0.04 1.89 1.94 1a6dA1 ILE 256 HG12 -0.03 0.00 -0.16 -0.04 1.49 1.26 1a6dA1 ILE 256 HG13 -0.27 -0.06 -0.34 -0.04 1.21 0.50 1a6dA1 ILE 256 HG23 0.06 -0.04 -0.14 -0.04 0.93 0.76 1a6dA1 ILE 256 HD13 -0.13 0.00 -0.10 -0.04 0.88 0.61 1a6dA1 SER 257 H 0.04 0.12 0.17 -0.55 8.46 8.24 1a6dA1 SER 257 HA 0.01 0.24 0.84 -0.75 4.49 4.83 1a6dA1 SER 257 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1a6dA1 SER 257 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1a6dA1 ASP 258 H 0.04 -0.02 0.13 -0.55 8.40 8.01 1a6dA1 ASP 258 HA 0.02 0.30 0.84 -0.75 4.63 5.03 1a6dA1 ASP 258 HB2 0.03 0.08 0.08 -0.04 2.71 2.86 1a6dA1 ASP 258 HB3 0.05 -0.13 0.19 -0.04 2.70 2.77 1a6dA1 PRO 259 HA 0.03 0.09 0.37 -0.51 4.44 4.42 1a6dA1 PRO 259 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 1a6dA1 PRO 259 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1a6dA1 PRO 259 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 1a6dA1 PRO 259 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1a6dA1 PRO 259 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 1a6dA1 PRO 259 HD3 0.02 0.37 0.22 -0.04 3.65 4.21 1a6dA1 SER 260 H 0.03 0.11 -0.40 -0.55 8.46 7.66 1a6dA1 SER 260 HA 0.03 0.11 0.39 -0.75 4.49 4.26 1a6dA1 SER 260 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 1a6dA1 SER 260 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1a6dA1 LYS 261 H 0.06 0.49 -0.27 -0.55 8.42 8.15 1a6dA1 LYS 261 HA 0.06 0.06 0.41 -0.75 4.32 4.10 1a6dA1 LYS 261 HB2 0.15 0.12 0.17 -0.04 1.87 2.27 1a6dA1 LYS 261 HB3 0.37 -0.00 0.05 -0.04 1.79 2.17 1a6dA1 LYS 261 HG2 0.07 -0.05 0.15 -0.04 1.46 1.59 1a6dA1 LYS 261 HG3 0.14 0.01 0.12 -0.04 1.46 1.69 1a6dA1 LYS 261 HD2 0.03 0.06 0.03 -0.04 1.69 1.77 1a6dA1 LYS 261 HD3 0.01 -0.01 0.06 -0.04 1.68 1.69 1a6dA1 LYS 261 HE2 0.03 -0.21 -0.26 -0.04 2.99 2.51 1a6dA1 LYS 261 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1a6dA1 ILE 262 H 0.09 0.32 -0.29 -0.55 8.25 7.83 1a6dA1 ILE 262 HA 0.17 0.01 0.22 -0.75 4.18 3.82 1a6dA1 ILE 262 HB 0.05 0.08 0.05 -0.04 1.89 2.03 1a6dA1 ILE 262 HG12 0.03 -0.04 0.02 -0.04 1.49 1.46 1a6dA1 ILE 262 HG13 0.05 0.01 0.08 -0.04 1.21 1.31 1a6dA1 ILE 262 HG23 0.04 -0.00 -0.03 -0.04 0.93 0.90 1a6dA1 ILE 262 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1a6dA1 GLN 263 H 0.06 0.27 -0.31 -0.55 8.47 7.95 1a6dA1 GLN 263 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1a6dA1 GLN 263 HE22 0.04 -0.08 0.02 -0.04 7.69 7.63 1a6dA1 GLN 263 HA 0.05 0.08 0.48 -0.75 4.36 4.22 1a6dA1 GLN 263 HB2 0.03 0.02 0.11 -0.04 2.15 2.27 1a6dA1 GLN 263 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1a6dA1 GLN 263 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 1a6dA1 GLN 263 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.18 1a6dA1 ASP 264 H 0.02 0.29 -0.03 -0.55 8.40 8.13 1a6dA1 ASP 264 HA -0.04 0.02 0.34 -0.75 4.63 4.19 1a6dA1 ASP 264 HB2 -0.13 0.11 0.20 -0.04 2.71 2.85 1a6dA1 ASP 264 HB3 -0.19 -0.02 0.05 -0.04 2.70 2.51 1a6dA1 PHE 265 H 0.12 0.64 -0.21 -0.55 8.34 8.35 1a6dA1 PHE 265 HA 0.00 0.01 0.40 -0.75 4.62 4.28 1a6dA1 PHE 265 HB2 0.01 0.08 0.06 -0.04 3.15 3.25 1a6dA1 PHE 265 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 1a6dA1 PHE 265 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 1a6dA1 PHE 265 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1a6dA1 PHE 265 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 1a6dA1 LEU 266 H 0.14 0.53 -0.12 -0.55 8.37 8.38 1a6dA1 LEU 266 HA 0.10 -0.02 0.45 -0.75 4.35 4.12 1a6dA1 LEU 266 HB2 0.07 0.20 0.33 -0.04 1.64 2.20 1a6dA1 LEU 266 HB3 0.06 -0.04 0.06 -0.04 1.64 1.67 1a6dA1 LEU 266 HG 0.06 -0.05 0.09 -0.04 1.64 1.69 1a6dA1 LEU 266 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1a6dA1 LEU 266 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 1a6dA1 ASN 267 H 0.04 0.50 -0.40 -0.55 8.53 8.12 1a6dA1 ASN 267 HD21 0.03 0.00 -0.07 -0.04 7.03 6.96 1a6dA1 ASN 267 HD22 0.05 -0.01 -0.14 -0.04 7.74 7.60 1a6dA1 ASN 267 HA 0.05 0.04 0.62 -0.75 4.76 4.71 1a6dA1 ASN 267 HB2 -0.01 0.09 0.10 -0.04 2.88 3.02 1a6dA1 ASN 267 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.66 1a6dA1 GLN 268 H -0.02 0.70 0.08 -0.55 8.47 8.68 1a6dA1 GLN 268 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 1a6dA1 GLN 268 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1a6dA1 GLN 268 HA -0.04 0.02 0.43 -0.75 4.36 4.01 1a6dA1 GLN 268 HB2 -0.12 0.02 0.13 -0.04 2.15 2.13 1a6dA1 GLN 268 HB3 -0.02 0.11 0.18 -0.04 2.02 2.25 1a6dA1 GLN 268 HG2 -0.05 -0.03 0.03 -0.04 2.40 2.31 1a6dA1 GLN 268 HG3 -0.06 -0.00 0.00 -0.04 2.39 2.29 1a6dA1 GLU 269 H 0.05 0.41 -0.35 -0.55 8.60 8.16 1a6dA1 GLU 269 HA -0.03 0.01 0.31 -0.75 4.29 3.83 1a6dA1 GLU 269 HB2 0.11 0.25 0.13 -0.04 2.09 2.55 1a6dA1 GLU 269 HB3 0.18 -0.08 -0.03 -0.04 1.99 2.02 1a6dA1 GLU 269 HG2 0.04 -0.06 0.02 -0.04 2.34 2.31 1a6dA1 GLU 269 HG3 0.09 0.16 0.06 -0.04 2.34 2.61 1a6dA1 THR 270 H 0.10 0.35 -0.08 -0.55 8.28 8.10 1a6dA1 THR 270 HA 0.29 -0.03 0.42 -0.75 4.39 4.32 1a6dA1 THR 270 HB 0.08 0.14 0.24 -0.04 4.32 4.73 1a6dA1 THR 270 HG23 0.12 -0.00 -0.14 -0.04 1.22 1.15 1a6dA1 ASN 271 H 0.02 0.72 -0.08 -0.55 8.53 8.64 1a6dA1 ASN 271 HD21 -0.02 -0.06 -0.11 -0.04 7.03 6.81 1a6dA1 ASN 271 HD22 -0.04 -0.04 -0.10 -0.04 7.74 7.53 1a6dA1 ASN 271 HA -0.07 -0.01 0.34 -0.75 4.76 4.27 1a6dA1 ASN 271 HB2 -0.04 0.11 0.09 -0.04 2.88 3.00 1a6dA1 ASN 271 HB3 -0.05 -0.04 0.04 -0.04 2.79 2.71 1a6dA1 THR 272 H -0.05 0.55 -0.33 -0.55 8.28 7.90 1a6dA1 THR 272 HA -0.10 0.01 0.48 -0.75 4.39 4.02 1a6dA1 THR 272 HB -0.24 0.21 0.25 -0.04 4.32 4.49 1a6dA1 THR 272 HG23 -0.35 -0.04 -0.11 -0.04 1.22 0.68 1a6dA1 PHE 273 H -0.05 0.58 -0.06 -0.55 8.34 8.25 1a6dA1 PHE 273 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 1a6dA1 PHE 273 HB2 0.02 0.21 0.11 -0.04 3.15 3.46 1a6dA1 PHE 273 HB3 0.08 -0.05 -0.16 -0.04 3.06 2.88 1a6dA1 PHE 273 HD2 0.05 0.08 -0.09 -0.04 7.28 7.28 1a6dA1 PHE 273 HE2 0.04 0.06 -0.13 -0.04 7.38 7.31 1a6dA1 PHE 273 HZ 0.03 -0.12 0.03 -0.04 7.32 7.21 1a6dA1 LYS 274 H -0.06 0.56 -0.16 -0.55 8.42 8.21 1a6dA1 LYS 274 HA -0.37 0.04 0.46 -0.75 4.32 3.69 1a6dA1 LYS 274 HB2 -0.15 0.12 0.14 -0.04 1.87 1.93 1a6dA1 LYS 274 HB3 -0.22 -0.01 -0.01 -0.04 1.79 1.51 1a6dA1 LYS 274 HG2 -1.19 -0.02 -0.02 -0.04 1.46 0.18 1a6dA1 LYS 274 HG3 -0.34 0.21 -0.15 -0.04 1.46 1.14 1a6dA1 LYS 274 HD2 -0.11 -0.03 -0.08 -0.04 1.69 1.42 1a6dA1 LYS 274 HD3 -0.18 0.02 -0.04 -0.04 1.68 1.45 1a6dA1 LYS 274 HE2 -0.10 0.01 -0.06 -0.04 2.99 2.80 1a6dA1 LYS 274 HE3 0.02 -0.06 -0.11 -0.04 2.99 2.79 1a6dA1 GLN 275 H -0.07 0.62 -0.12 -0.55 8.47 8.35 1a6dA1 GLN 275 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 1a6dA1 GLN 275 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1a6dA1 GLN 275 HA -0.04 0.04 0.47 -0.75 4.36 4.07 1a6dA1 GLN 275 HB2 -0.06 0.14 0.20 -0.04 2.15 2.40 1a6dA1 GLN 275 HB3 -0.04 -0.05 -0.00 -0.04 2.02 1.89 1a6dA1 GLN 275 HG2 -0.04 -0.03 0.04 -0.04 2.40 2.33 1a6dA1 GLN 275 HG3 -0.05 0.11 0.07 -0.04 2.39 2.47 1a6dA1 MET 276 H -0.03 0.52 -0.11 -0.55 8.47 8.31 1a6dA1 MET 276 HA -0.00 -0.01 0.34 -0.75 4.52 4.09 1a6dA1 MET 276 HB2 0.09 0.17 0.12 -0.04 2.15 2.48 1a6dA1 MET 276 HB3 0.06 -0.04 -0.07 -0.04 2.03 1.94 1a6dA1 MET 276 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.55 1a6dA1 MET 276 HG3 -0.06 0.25 0.03 -0.04 2.56 2.75 1a6dA1 MET 276 HE3 -0.14 -0.00 -0.10 -0.04 2.10 1.82 1a6dA1 VAL 277 H 0.03 0.41 -0.32 -0.55 8.24 7.81 1a6dA1 VAL 277 HA 0.03 0.01 0.43 -0.75 4.13 3.84 1a6dA1 VAL 277 HB 0.01 0.15 0.07 -0.04 2.12 2.31 1a6dA1 VAL 277 HG13 0.04 0.01 -0.20 -0.04 0.97 0.77 1a6dA1 VAL 277 HG23 0.10 -0.01 -0.01 -0.04 0.95 0.98 1a6dA1 GLU 278 H -0.02 0.38 -0.24 -0.55 8.60 8.18 1a6dA1 GLU 278 HA -0.01 0.05 0.46 -0.75 4.29 4.03 1a6dA1 GLU 278 HB2 -0.03 0.04 0.12 -0.04 2.09 2.17 1a6dA1 GLU 278 HB3 -0.02 0.08 0.26 -0.04 1.99 2.27 1a6dA1 GLU 278 HG2 -0.01 0.00 -0.13 -0.04 2.34 2.16 1a6dA1 GLU 278 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 1a6dA1 LYS 279 H -0.01 0.67 -0.05 -0.55 8.42 8.48 1a6dA1 LYS 279 HA -0.00 0.00 0.27 -0.75 4.32 3.83 1a6dA1 LYS 279 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 1a6dA1 LYS 279 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 1a6dA1 LYS 279 HG2 -0.01 0.50 0.18 -0.04 1.46 2.09 1a6dA1 LYS 279 HG3 -0.01 -0.16 -0.04 -0.04 1.46 1.22 1a6dA1 LYS 279 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1a6dA1 LYS 279 HD3 -0.02 -0.07 -0.09 -0.04 1.68 1.46 1a6dA1 LYS 279 HE2 -0.01 0.08 -0.08 -0.04 2.99 2.95 1a6dA1 LYS 279 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1a6dA1 ILE 280 H 0.01 0.37 -0.26 -0.55 8.25 7.82 1a6dA1 ILE 280 HA 0.01 0.01 0.44 -0.75 4.18 3.89 1a6dA1 ILE 280 HB 0.02 0.09 0.11 -0.04 1.89 2.07 1a6dA1 ILE 280 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 1a6dA1 ILE 280 HG13 0.02 0.10 0.04 -0.04 1.21 1.33 1a6dA1 ILE 280 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 1a6dA1 ILE 280 HD13 0.03 -0.05 -0.14 -0.04 0.88 0.69 1a6dA1 LYS 281 H 0.01 0.57 -0.14 -0.55 8.42 8.30 1a6dA1 LYS 281 HA 0.01 0.12 0.30 -0.75 4.32 4.00 1a6dA1 LYS 281 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 1a6dA1 LYS 281 HB3 0.00 -0.00 0.14 -0.04 1.79 1.89 1a6dA1 LYS 281 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1a6dA1 LYS 281 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 1a6dA1 LYS 281 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1a6dA1 LYS 281 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.57 1a6dA1 LYS 281 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1a6dA1 LYS 281 HE3 0.01 0.13 0.05 -0.04 2.99 3.13 1a6dA1 LYS 282 H 0.00 0.70 -0.11 -0.55 8.42 8.46 1a6dA1 LYS 282 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1a6dA1 LYS 282 HB2 -0.00 0.13 0.11 -0.04 1.87 2.07 1a6dA1 LYS 282 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.71 1a6dA1 LYS 282 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1a6dA1 LYS 282 HG3 -0.00 0.11 0.01 -0.04 1.46 1.53 1a6dA1 LYS 282 HD2 -0.01 -0.08 -0.07 -0.04 1.69 1.50 1a6dA1 LYS 282 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.47 1a6dA1 LYS 282 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 1a6dA1 LYS 282 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1a6dA1 SER 283 H 0.00 0.41 -0.37 -0.55 8.46 7.95 1a6dA1 SER 283 HA 0.00 0.03 0.53 -0.75 4.49 4.30 1a6dA1 SER 283 HB2 0.00 -0.14 -0.29 -0.04 3.95 3.49 1a6dA1 SER 283 HB3 0.00 0.21 0.01 -0.04 3.93 4.10 1a6dA1 GLY 284 H 0.01 0.53 -0.32 -0.55 8.43 8.09 1a6dA1 GLY 284 HA2 0.01 0.04 0.31 -0.51 4.01 3.85 1a6dA1 GLY 284 HA3 0.00 0.07 0.67 -0.51 4.01 4.25 1a6dA1 ALA 285 H 0.01 0.08 -0.25 -0.55 8.40 7.70 1a6dA1 ALA 285 HA 0.01 0.16 0.48 -0.75 4.34 4.24 1a6dA1 ALA 285 HB3 0.02 0.00 0.03 -0.04 1.41 1.41 1a6dA1 ASN 286 H 0.02 0.50 0.42 -0.55 8.53 8.92 1a6dA1 ASN 286 HD21 -0.00 0.15 -0.03 -0.04 7.03 7.11 1a6dA1 ASN 286 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1a6dA1 ASN 286 HA 0.03 0.20 0.77 -0.75 4.76 5.00 1a6dA1 ASN 286 HB2 0.02 0.01 0.19 -0.04 2.88 3.06 1a6dA1 ASN 286 HB3 0.02 0.13 -0.02 -0.04 2.79 2.88 1a6dA1 VAL 287 H 0.03 0.28 0.27 -0.55 8.24 8.27 1a6dA1 VAL 287 HA 0.13 0.27 0.85 -0.75 4.13 4.63 1a6dA1 VAL 287 HB 0.02 -0.08 -0.06 -0.04 2.12 1.96 1a6dA1 VAL 287 HG13 0.09 0.00 -0.23 -0.04 0.97 0.80 1a6dA1 VAL 287 HG23 -0.03 0.00 -0.20 -0.04 0.95 0.67 1a6dA1 VAL 288 H 0.12 0.76 0.21 -0.55 8.24 8.79 1a6dA1 VAL 288 HA 0.04 0.23 0.88 -0.75 4.13 4.54 1a6dA1 VAL 288 HB 0.05 -0.05 -0.04 -0.04 2.12 2.03 1a6dA1 VAL 288 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1a6dA1 VAL 288 HG23 0.04 0.01 -0.27 -0.04 0.95 0.68 1a6dA1 LEU 289 H 0.04 0.71 0.19 -0.55 8.37 8.76 1a6dA1 LEU 289 HA 0.05 0.12 0.93 -0.75 4.35 4.70 1a6dA1 LEU 289 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 1a6dA1 LEU 289 HB3 0.03 -0.03 -0.08 -0.04 1.64 1.52 1a6dA1 LEU 289 HG 0.09 0.03 -0.14 -0.04 1.64 1.57 1a6dA1 LEU 289 HD13 0.04 -0.00 -0.26 -0.04 0.93 0.66 1a6dA1 LEU 289 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.70 1a6dA1 CYS 290 H 0.03 0.76 0.22 -0.55 8.50 8.96 1a6dA1 CYS 290 HA 0.02 0.25 1.00 -0.75 4.58 5.09 1a6dA1 CYS 290 HB2 0.03 -0.00 -0.05 -0.04 2.97 2.91 1a6dA1 CYS 290 HB3 0.02 0.01 0.16 -0.04 2.97 3.12 1a6dA1 GLN 291 H 0.02 0.75 0.28 -0.55 8.47 8.97 1a6dA1 GLN 291 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 1a6dA1 GLN 291 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1a6dA1 GLN 291 HA 0.01 0.14 0.59 -0.75 4.36 4.35 1a6dA1 GLN 291 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 1a6dA1 GLN 291 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1a6dA1 GLN 291 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 1a6dA1 GLN 291 HG3 0.01 0.28 0.04 -0.04 2.39 2.67 1a6dA1 LYS 292 H 0.02 0.11 -0.31 -0.55 8.42 7.69 1a6dA1 LYS 292 HA 0.01 0.25 0.86 -0.75 4.32 4.69 1a6dA1 LYS 292 HB2 0.02 0.09 -0.29 -0.04 1.87 1.65 1a6dA1 LYS 292 HB3 0.02 -0.19 0.12 -0.04 1.79 1.70 1a6dA1 LYS 292 HG2 0.01 0.05 -0.17 -0.04 1.46 1.31 1a6dA1 LYS 292 HG3 0.01 0.05 -0.35 -0.04 1.46 1.13 1a6dA1 LYS 292 HD2 0.02 -0.14 0.00 -0.04 1.69 1.53 1a6dA1 LYS 292 HD3 0.02 -0.09 -0.00 -0.04 1.68 1.56 1a6dA1 LYS 292 HE2 0.01 0.16 0.05 -0.04 2.99 3.17 1a6dA1 LYS 292 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 1a6dA1 GLY 293 H 0.02 0.10 0.09 -0.55 8.43 8.10 1a6dA1 GLY 293 HA2 0.02 0.17 0.52 -0.51 4.01 4.20 1a6dA1 GLY 293 HA3 0.02 0.04 0.24 -0.51 4.01 3.81 1a6dA1 ILE 294 H 0.02 0.29 0.10 -0.55 8.25 8.12 1a6dA1 ILE 294 HA 0.06 0.11 0.83 -0.75 4.18 4.42 1a6dA1 ILE 294 HB 0.01 0.01 0.02 -0.04 1.89 1.89 1a6dA1 ILE 294 HG12 0.03 0.05 -0.32 -0.04 1.49 1.21 1a6dA1 ILE 294 HG13 0.02 -0.03 -0.23 -0.04 1.21 0.92 1a6dA1 ILE 294 HG23 0.03 0.03 -0.10 -0.04 0.93 0.84 1a6dA1 ILE 294 HD13 0.02 0.04 -0.21 -0.04 0.88 0.68 1a6dA1 ASP 295 H 0.07 0.72 0.26 -0.55 8.40 8.90 1a6dA1 ASP 295 HA -0.02 0.09 0.53 -0.75 4.63 4.47 1a6dA1 ASP 295 HB2 0.13 0.08 0.28 -0.04 2.71 3.16 1a6dA1 ASP 295 HB3 -0.47 -0.08 0.15 -0.04 2.70 2.26 1a6dA1 ASP 296 H -0.09 0.19 0.22 -0.55 8.40 8.17 1a6dA1 ASP 296 HA -0.04 0.16 0.35 -0.75 4.63 4.35 1a6dA1 ASP 296 HB2 -0.07 -0.03 0.16 -0.04 2.71 2.73 1a6dA1 ASP 296 HB3 -0.05 0.06 0.03 -0.04 2.70 2.70 1a6dA1 VAL 297 H -0.32 0.07 -0.18 -0.55 8.24 7.26 1a6dA1 VAL 297 HA -0.09 0.16 0.48 -0.75 4.13 3.93 1a6dA1 VAL 297 HB -0.80 -0.02 0.00 -0.04 2.12 1.26 1a6dA1 VAL 297 HG13 0.30 0.02 -0.04 -0.04 0.97 1.21 1a6dA1 VAL 297 HG23 -0.12 0.01 0.02 -0.04 0.95 0.81 1a6dA1 ALA 298 H -0.40 0.06 -0.30 -0.55 8.40 7.22 1a6dA1 ALA 298 HA 0.15 0.13 0.41 -0.75 4.34 4.28 1a6dA1 ALA 298 HB3 0.08 0.04 0.07 -0.04 1.41 1.57 1a6dA1 GLN 299 H -0.05 0.52 -0.17 -0.55 8.47 8.22 1a6dA1 GLN 299 HE21 0.03 0.06 0.01 -0.04 6.97 7.03 1a6dA1 GLN 299 HE22 0.16 -0.06 -0.11 -0.04 7.69 7.64 1a6dA1 GLN 299 HA -0.04 0.04 0.27 -0.75 4.36 3.88 1a6dA1 GLN 299 HB2 0.02 0.10 0.06 -0.04 2.15 2.29 1a6dA1 GLN 299 HB3 0.06 -0.01 -0.11 -0.04 2.02 1.92 1a6dA1 GLN 299 HG2 0.01 -0.05 -0.11 -0.04 2.40 2.21 1a6dA1 GLN 299 HG3 -0.01 0.14 -0.20 -0.04 2.39 2.28 1a6dA1 HIS 300 H -0.02 0.36 -0.41 -0.55 8.41 7.80 1a6dA1 HIS 300 HA -0.34 0.01 0.37 -0.75 4.63 3.91 1a6dA1 HIS 300 HB2 -0.22 -0.01 0.13 -0.04 3.26 3.12 1a6dA1 HIS 300 HB3 -0.37 0.24 0.21 -0.04 3.20 3.23 1a6dA1 HIS 300 HD2 -2.06 -0.01 -0.06 -0.04 6.97 4.80 1a6dA1 HIS 300 HE1 -0.17 0.01 -0.03 -0.04 7.75 7.52 1a6dA1 TYR 301 H -0.05 0.46 -0.12 -0.55 8.29 8.04 1a6dA1 TYR 301 HA -0.37 0.06 0.57 -0.75 4.56 4.06 1a6dA1 TYR 301 HB2 -0.03 0.05 0.07 -0.04 3.06 3.11 1a6dA1 TYR 301 HB3 -0.06 0.02 0.04 -0.04 2.98 2.94 1a6dA1 TYR 301 HD2 -0.01 0.12 -0.01 -0.04 7.15 7.21 1a6dA1 TYR 301 HE2 0.11 -0.05 -0.03 -0.04 6.85 6.83 1a6dA1 LEU 302 H -0.02 0.60 -0.21 -0.55 8.37 8.18 1a6dA1 LEU 302 HA -0.00 0.06 0.41 -0.75 4.35 4.06 1a6dA1 LEU 302 HB2 -0.05 0.02 0.10 -0.04 1.64 1.66 1a6dA1 LEU 302 HB3 -0.02 0.06 -0.12 -0.04 1.64 1.52 1a6dA1 LEU 302 HG 0.03 0.10 -0.07 -0.04 1.64 1.67 1a6dA1 LEU 302 HD13 0.01 -0.04 -0.20 -0.04 0.93 0.66 1a6dA1 LEU 302 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 1a6dA1 ALA 303 H -0.23 0.53 -0.14 -0.55 8.40 8.02 1a6dA1 ALA 303 HA -0.11 0.12 0.30 -0.75 4.34 3.90 1a6dA1 ALA 303 HB3 -0.44 -0.00 -0.03 -0.04 1.41 0.90 1a6dA1 LYS 304 H -0.30 0.44 -0.22 -0.55 8.42 7.79 1a6dA1 LYS 304 HA -0.13 0.01 0.41 -0.75 4.32 3.85 1a6dA1 LYS 304 HB2 -0.46 -0.03 0.11 -0.04 1.87 1.45 1a6dA1 LYS 304 HB3 -0.22 0.06 0.20 -0.04 1.79 1.80 1a6dA1 LYS 304 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1a6dA1 LYS 304 HG3 -0.05 0.05 -0.13 -0.04 1.46 1.28 1a6dA1 LYS 304 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1a6dA1 LYS 304 HD3 -0.09 -0.00 0.02 -0.04 1.68 1.56 1a6dA1 LYS 304 HE2 -0.48 0.01 -0.05 -0.04 2.99 2.44 1a6dA1 LYS 304 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.97 1a6dA1 GLU 305 H -0.06 0.42 -0.36 -0.55 8.60 8.05 1a6dA1 GLU 305 HA -0.01 0.05 0.49 -0.75 4.29 4.06 1a6dA1 GLU 305 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 1a6dA1 GLU 305 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1a6dA1 GLU 305 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1a6dA1 GLU 305 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 1a6dA1 GLY 306 H -0.04 0.27 -0.60 -0.55 8.43 7.52 1a6dA1 GLY 306 HA2 0.00 0.04 0.30 -0.51 4.01 3.85 1a6dA1 GLY 306 HA3 0.01 0.04 0.53 -0.51 4.01 4.08 1a6dA1 ILE 307 H 0.00 0.43 -0.08 -0.55 8.25 8.05 1a6dA1 ILE 307 HA 0.06 0.30 0.57 -0.75 4.18 4.36 1a6dA1 ILE 307 HB 0.02 -0.08 -0.05 -0.04 1.89 1.73 1a6dA1 ILE 307 HG12 0.03 0.02 -0.27 -0.04 1.49 1.23 1a6dA1 ILE 307 HG13 0.03 0.12 -0.18 -0.04 1.21 1.13 1a6dA1 ILE 307 HG23 0.05 -0.06 -0.59 -0.04 0.93 0.29 1a6dA1 ILE 307 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1a6dA1 TYR 308 H 0.16 0.65 0.26 -0.55 8.29 8.81 1a6dA1 TYR 308 HA 0.02 0.07 0.65 -0.75 4.56 4.54 1a6dA1 TYR 308 HB2 0.02 0.11 0.03 -0.04 3.06 3.18 1a6dA1 TYR 308 HB3 0.01 -0.04 0.21 -0.04 2.98 3.12 1a6dA1 TYR 308 HD2 0.02 0.07 -0.32 -0.04 7.15 6.88 1a6dA1 TYR 308 HE2 0.03 -0.00 -0.22 -0.04 6.85 6.61 1a6dA1 ALA 309 H -0.18 0.17 0.11 -0.55 8.40 7.96 1a6dA1 ALA 309 HA 0.07 0.39 1.15 -0.75 4.34 5.20 1a6dA1 ALA 309 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 1a6dA1 VAL 310 H 0.04 0.71 0.41 -0.55 8.24 8.85 1a6dA1 VAL 310 HA -0.03 0.16 0.84 -0.75 4.13 4.35 1a6dA1 VAL 310 HB 0.07 -0.05 0.05 -0.04 2.12 2.16 1a6dA1 VAL 310 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 1a6dA1 VAL 310 HG23 0.14 0.03 -0.37 -0.04 0.95 0.71 1a6dA1 ARG 311 H 0.00 0.25 0.15 -0.55 8.46 8.31 1a6dA1 ARG 311 HA 0.02 0.22 1.08 -0.75 4.34 4.90 1a6dA1 ARG 311 HB2 0.01 0.23 0.19 -0.04 1.90 2.29 1a6dA1 ARG 311 HB3 0.01 -0.07 -0.15 -0.04 1.80 1.55 1a6dA1 ARG 311 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 1a6dA1 ARG 311 HG3 0.01 0.07 -0.35 -0.04 1.67 1.35 1a6dA1 ARG 311 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1a6dA1 ARG 311 HD3 0.01 -0.14 0.07 -0.04 3.22 3.11 1a6dA1 ARG 312 H 0.01 0.61 -0.07 -0.55 8.46 8.46 1a6dA1 ARG 312 HA 0.01 0.26 -0.02 -0.75 4.34 3.84 1a6dA1 ARG 312 HB2 0.01 0.11 -0.13 -0.04 1.90 1.84 1a6dA1 ARG 312 HB3 0.01 -0.04 0.14 -0.04 1.80 1.87 1a6dA1 ARG 312 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.48 1a6dA1 ARG 312 HG3 0.01 -0.02 -0.44 -0.04 1.67 1.18 1a6dA1 ARG 312 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 1a6dA1 ARG 312 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 1a6dA1 VAL 313 H 0.01 0.51 -0.07 -0.55 8.24 8.14 1a6dA1 VAL 313 HA 0.00 0.03 0.45 -0.75 4.13 3.86 1a6dA1 VAL 313 HB 0.01 -0.01 -0.26 -0.04 2.12 1.82 1a6dA1 VAL 313 HG13 0.00 0.01 -0.24 -0.04 0.97 0.70 1a6dA1 VAL 313 HG23 0.02 0.02 -0.29 -0.04 0.95 0.65 1a6dA1 LYS 314 H -0.00 0.13 0.14 -0.55 8.42 8.14 1a6dA1 LYS 314 HA -0.00 0.13 0.43 -0.75 4.32 4.13 1a6dA1 LYS 314 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.90 1a6dA1 LYS 314 HB3 -0.01 -0.12 0.05 -0.04 1.79 1.68 1a6dA1 LYS 314 HG2 -0.00 0.06 0.10 -0.04 1.46 1.57 1a6dA1 LYS 314 HG3 -0.00 0.09 0.14 -0.04 1.46 1.64 1a6dA1 LYS 314 HD2 -0.01 0.06 0.06 -0.04 1.69 1.77 1a6dA1 LYS 314 HD3 -0.01 -0.00 0.06 -0.04 1.68 1.69 1a6dA1 LYS 314 HE2 -0.01 -0.16 0.05 -0.04 2.99 2.83 1a6dA1 LYS 314 HE3 -0.01 0.03 0.06 -0.04 2.99 3.03 1a6dA1 LYS 315 H -0.00 0.21 0.20 -0.55 8.42 8.27 1a6dA1 LYS 315 HA -0.00 0.13 0.31 -0.75 4.32 4.00 1a6dA1 LYS 315 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1a6dA1 LYS 315 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.83 1a6dA1 LYS 315 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.46 1a6dA1 LYS 315 HG3 -0.00 0.00 -0.12 -0.04 1.46 1.30 1a6dA1 LYS 315 HD2 -0.00 -0.08 0.08 -0.04 1.69 1.64 1a6dA1 LYS 315 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1a6dA1 LYS 315 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 1a6dA1 LYS 315 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 1a6dA1 SER 316 H -0.01 0.08 -0.18 -0.55 8.46 7.80 1a6dA1 SER 316 HA -0.01 0.11 0.36 -0.75 4.49 4.20 1a6dA1 SER 316 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 1a6dA1 SER 316 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 1a6dA1 ASP 317 H -0.01 0.08 -0.34 -0.55 8.40 7.58 1a6dA1 ASP 317 HA -0.02 0.10 0.41 -0.75 4.63 4.37 1a6dA1 ASP 317 HB2 -0.01 0.09 0.04 -0.04 2.71 2.78 1a6dA1 ASP 317 HB3 -0.02 0.03 -0.06 -0.04 2.70 2.61 1a6dA1 MET 318 H -0.01 0.58 -0.20 -0.55 8.47 8.30 1a6dA1 MET 318 HA -0.00 0.02 0.19 -0.75 4.52 3.98 1a6dA1 MET 318 HB2 -0.00 0.11 0.11 -0.04 2.15 2.33 1a6dA1 MET 318 HB3 0.00 -0.02 -0.12 -0.04 2.03 1.85 1a6dA1 MET 318 HG2 0.00 0.18 -0.35 -0.04 2.63 2.42 1a6dA1 MET 318 HG3 0.00 -0.03 -0.15 -0.04 2.56 2.34 1a6dA1 MET 318 HE3 0.01 0.00 -0.17 -0.04 2.10 1.90 1a6dA1 GLU 319 H -0.01 0.62 -0.25 -0.55 8.60 8.42 1a6dA1 GLU 319 HA -0.00 0.04 0.45 -0.75 4.29 4.01 1a6dA1 GLU 319 HB2 -0.01 0.10 0.16 -0.04 2.09 2.31 1a6dA1 GLU 319 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1a6dA1 GLU 319 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1a6dA1 GLU 319 HG3 -0.00 0.12 0.07 -0.04 2.34 2.49 1a6dA1 LYS 320 H -0.01 0.52 -0.05 -0.55 8.42 8.32 1a6dA1 LYS 320 HA -0.01 0.06 0.43 -0.75 4.32 4.05 1a6dA1 LYS 320 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1a6dA1 LYS 320 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 1a6dA1 LYS 320 HG2 -0.02 0.09 0.07 -0.04 1.46 1.57 1a6dA1 LYS 320 HG3 -0.02 0.18 0.12 -0.04 1.46 1.70 1a6dA1 LYS 320 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.49 1a6dA1 LYS 320 HD3 -0.03 0.07 -0.04 -0.04 1.68 1.64 1a6dA1 LYS 320 HE2 -0.02 -0.11 -0.08 -0.04 2.99 2.74 1a6dA1 LYS 320 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.83 1a6dA1 LEU 321 H -0.01 0.72 -0.19 -0.55 8.37 8.35 1a6dA1 LEU 321 HA -0.02 0.01 0.42 -0.75 4.35 4.01 1a6dA1 LEU 321 HB2 -0.01 0.13 -0.01 -0.04 1.64 1.72 1a6dA1 LEU 321 HB3 -0.01 -0.06 -0.12 -0.04 1.64 1.42 1a6dA1 LEU 321 HG -0.02 0.05 -0.05 -0.04 1.64 1.58 1a6dA1 LEU 321 HD13 -0.00 -0.04 -0.26 -0.04 0.93 0.59 1a6dA1 LEU 321 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 1a6dA1 ALA 322 H -0.01 0.44 -0.28 -0.55 8.40 8.01 1a6dA1 ALA 322 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 1a6dA1 ALA 322 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1a6dA1 LYS 323 H -0.01 0.45 -0.20 -0.55 8.42 8.10 1a6dA1 LYS 323 HA -0.00 0.01 0.38 -0.75 4.32 3.96 1a6dA1 LYS 323 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1a6dA1 LYS 323 HB3 -0.01 0.17 0.27 -0.04 1.79 2.18 1a6dA1 LYS 323 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1a6dA1 LYS 323 HG3 -0.01 0.05 -0.11 -0.04 1.46 1.36 1a6dA1 LYS 323 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1a6dA1 LYS 323 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.57 1a6dA1 LYS 323 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1a6dA1 LYS 323 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 1a6dA1 ALA 324 H -0.01 0.70 0.04 -0.55 8.40 8.58 1a6dA1 ALA 324 HA -0.01 0.09 0.31 -0.75 4.34 3.98 1a6dA1 ALA 324 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 1a6dA1 THR 325 H -0.01 0.54 -0.13 -0.55 8.28 8.13 1a6dA1 THR 325 HA -0.01 0.10 1.01 -0.75 4.39 4.73 1a6dA1 THR 325 HB -0.01 -0.16 0.12 -0.04 4.32 4.24 1a6dA1 THR 325 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1a6dA1 GLY 326 H -0.00 0.45 -0.22 -0.55 8.43 8.10 1a6dA1 GLY 326 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1a6dA1 GLY 326 HA3 -0.00 0.05 0.48 -0.51 4.01 4.02 1a6dA1 ALA 327 H -0.00 -0.05 -0.27 -0.55 8.40 7.53 1a6dA1 ALA 327 HA 0.00 0.25 0.19 -0.75 4.34 4.03 1a6dA1 ALA 327 HB3 0.00 -0.04 0.03 -0.04 1.41 1.36 1a6dA1 LYS 328 H 0.00 0.70 0.29 -0.55 8.42 8.86 1a6dA1 LYS 328 HA 0.00 0.07 0.72 -0.75 4.32 4.36 1a6dA1 LYS 328 HB2 0.00 0.01 0.23 -0.04 1.87 2.08 1a6dA1 LYS 328 HB3 0.00 -0.04 -0.08 -0.04 1.79 1.63 1a6dA1 LYS 328 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 1a6dA1 LYS 328 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1a6dA1 LYS 328 HD2 0.00 0.06 -0.37 -0.04 1.69 1.34 1a6dA1 LYS 328 HD3 0.00 0.13 -0.00 -0.04 1.68 1.76 1a6dA1 LYS 328 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 1a6dA1 LYS 328 HE3 0.00 -0.08 -0.05 -0.04 2.99 2.82 1a6dA1 ILE 329 H 0.00 0.14 0.08 -0.55 8.25 7.92 1a6dA1 ILE 329 HA 0.01 0.13 0.50 -0.75 4.18 4.06 1a6dA1 ILE 329 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1a6dA1 ILE 329 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.31 1a6dA1 ILE 329 HG13 0.00 0.07 -0.06 -0.04 1.21 1.18 1a6dA1 ILE 329 HG23 0.00 -0.03 -0.28 -0.04 0.93 0.58 1a6dA1 ILE 329 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.65 1a6dA1 VAL 330 H 0.01 0.64 0.34 -0.55 8.24 8.68 1a6dA1 VAL 330 HA 0.00 0.11 0.88 -0.75 4.13 4.37 1a6dA1 VAL 330 HB 0.01 0.13 0.08 -0.04 2.12 2.29 1a6dA1 VAL 330 HG13 0.00 -0.07 -0.48 -0.04 0.97 0.38 1a6dA1 VAL 330 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 1a6dA1 THR 331 H 0.00 0.16 0.14 -0.55 8.28 8.03 1a6dA1 THR 331 HA 0.01 0.00 0.91 -0.75 4.39 4.56 1a6dA1 THR 331 HB 0.00 0.02 0.11 -0.04 4.32 4.41 1a6dA1 THR 331 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 1a6dA1 ASP 332 H 0.00 0.11 0.10 -0.55 8.40 8.07 1a6dA1 ASP 332 HA -0.00 0.17 0.75 -0.75 4.63 4.79 1a6dA1 ASP 332 HB2 -0.00 0.06 0.06 -0.04 2.71 2.78 1a6dA1 ASP 332 HB3 -0.00 0.03 0.19 -0.04 2.70 2.88 1a6dA1 LEU 333 H 0.00 0.27 0.11 -0.55 8.37 8.20 1a6dA1 LEU 333 HA 0.00 0.11 0.09 -0.75 4.35 3.80 1a6dA1 LEU 333 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.58 1a6dA1 LEU 333 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 1a6dA1 LEU 333 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 1a6dA1 LEU 333 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1a6dA1 LEU 333 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1a6dA1 ASP 334 H -0.00 -0.01 -0.59 -0.55 8.40 7.25 1a6dA1 ASP 334 HA -0.00 0.17 0.52 -0.75 4.63 4.56 1a6dA1 ASP 334 HB2 -0.01 -0.03 -0.03 -0.04 2.71 2.60 1a6dA1 ASP 334 HB3 -0.01 0.05 0.05 -0.04 2.70 2.76 1a6dA1 ASP 335 H -0.00 0.63 -0.26 -0.55 8.40 8.22 1a6dA1 ASP 335 HA -0.00 0.17 0.70 -0.75 4.63 4.74 1a6dA1 ASP 335 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 1a6dA1 ASP 335 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 1a6dA1 LEU 336 H 0.00 0.33 -0.71 -0.55 8.37 7.44 1a6dA1 LEU 336 HA 0.00 0.09 0.67 -0.75 4.35 4.36 1a6dA1 LEU 336 HB2 0.00 -0.17 0.01 -0.04 1.64 1.45 1a6dA1 LEU 336 HB3 0.00 0.13 0.16 -0.04 1.64 1.89 1a6dA1 LEU 336 HG 0.01 0.07 -0.09 -0.04 1.64 1.59 1a6dA1 LEU 336 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1a6dA1 LEU 336 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1a6dA1 THR 337 H 0.00 0.24 -0.01 -0.55 8.28 7.97 1a6dA1 THR 337 HA 0.00 0.27 0.78 -0.75 4.39 4.69 1a6dA1 THR 337 HB 0.00 0.06 -0.04 -0.04 4.32 4.30 1a6dA1 THR 337 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1a6dA1 PRO 338 HA 0.00 0.19 0.50 -0.51 4.44 4.62 1a6dA1 PRO 338 HB2 0.00 -0.06 0.04 -0.04 2.28 2.22 1a6dA1 PRO 338 HB3 0.00 0.10 0.15 -0.04 2.02 2.24 1a6dA1 PRO 338 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 1a6dA1 PRO 338 HG3 0.00 0.35 0.19 -0.04 2.03 2.53 1a6dA1 PRO 338 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 1a6dA1 PRO 338 HD3 0.00 0.18 0.24 -0.04 3.65 4.03 1a6dA1 SER 339 H 0.00 -0.00 -0.44 -0.55 8.46 7.47 1a6dA1 SER 339 HA 0.00 0.15 0.48 -0.75 4.49 4.37 1a6dA1 SER 339 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 1a6dA1 SER 339 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1a6dA1 VAL 340 H 0.00 0.25 -0.22 -0.55 8.24 7.72 1a6dA1 VAL 340 HA 0.00 0.20 0.72 -0.75 4.13 4.30 1a6dA1 VAL 340 HB 0.00 -0.01 0.25 -0.04 2.12 2.33 1a6dA1 VAL 340 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 1a6dA1 VAL 340 HG23 0.00 0.05 0.06 -0.04 0.95 1.02 1a6dA1 LEU 341 H 0.00 0.24 -0.51 -0.55 8.37 7.55 1a6dA1 LEU 341 HA 0.00 0.08 0.71 -0.75 4.35 4.39 1a6dA1 LEU 341 HB2 0.00 0.12 0.02 -0.04 1.64 1.75 1a6dA1 LEU 341 HB3 0.00 -0.04 -0.13 -0.04 1.64 1.44 1a6dA1 LEU 341 HG 0.00 0.01 -0.06 -0.04 1.64 1.56 1a6dA1 LEU 341 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 1a6dA1 LEU 341 HD23 0.01 -0.04 -0.29 -0.04 0.89 0.53 1a6dA1 GLY 342 H 0.00 0.55 0.29 -0.55 8.43 8.72 1a6dA1 GLY 342 HA2 -0.00 0.34 0.53 -0.51 4.01 4.37 1a6dA1 GLY 342 HA3 -0.00 -0.15 0.21 -0.51 4.01 3.56 1a6dA1 GLU 343 H -0.00 0.55 0.39 -0.55 8.60 8.98 1a6dA1 GLU 343 HA -0.00 0.42 1.17 -0.75 4.29 5.11 1a6dA1 GLU 343 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 1a6dA1 GLU 343 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 1a6dA1 GLU 343 HG2 -0.00 0.09 -0.10 -0.04 2.34 2.28 1a6dA1 GLU 343 HG3 -0.00 0.05 -0.32 -0.04 2.34 2.03 1a6dA1 ALA 344 H -0.01 0.53 0.20 -0.55 8.40 8.58 1a6dA1 ALA 344 HA -0.01 0.36 0.38 -0.75 4.34 4.32 1a6dA1 ALA 344 HB3 -0.02 0.03 -0.27 -0.04 1.41 1.11 1a6dA1 GLU 345 H -0.01 0.46 0.30 -0.55 8.60 8.81 1a6dA1 GLU 345 HA -0.01 -0.02 0.61 -0.75 4.29 4.12 1a6dA1 GLU 345 HB2 -0.00 0.05 0.24 -0.04 2.09 2.33 1a6dA1 GLU 345 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 1a6dA1 GLU 345 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.36 1a6dA1 GLU 345 HG3 -0.00 0.09 0.13 -0.04 2.34 2.52 1a6dA1 THR 346 H -0.01 0.58 0.07 -0.55 8.28 8.37 1a6dA1 THR 346 HA -0.04 0.43 1.13 -0.75 4.39 5.15 1a6dA1 THR 346 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 1a6dA1 THR 346 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.97 1a6dA1 VAL 347 H -0.09 0.89 0.28 -0.55 8.24 8.78 1a6dA1 VAL 347 HA -0.10 0.23 0.86 -0.75 4.13 4.37 1a6dA1 VAL 347 HB -0.26 -0.02 0.13 -0.04 2.12 1.93 1a6dA1 VAL 347 HG13 -0.49 -0.01 -0.21 -0.04 0.97 0.22 1a6dA1 VAL 347 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.61 1a6dA1 GLU 348 H -0.02 0.65 0.23 -0.55 8.60 8.91 1a6dA1 GLU 348 HA -0.09 0.25 0.97 -0.75 4.29 4.66 1a6dA1 GLU 348 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 1a6dA1 GLU 348 HB3 -0.04 -0.06 -0.05 -0.04 1.99 1.80 1a6dA1 GLU 348 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1a6dA1 GLU 348 HG3 -0.06 -0.03 -0.17 -0.04 2.34 2.05 1a6dA1 GLU 349 H 0.09 0.85 0.38 -0.55 8.60 9.38 1a6dA1 GLU 349 HA 0.21 0.21 0.95 -0.75 4.29 4.90 1a6dA1 GLU 349 HB2 0.38 -0.03 0.01 -0.04 2.09 2.41 1a6dA1 GLU 349 HB3 0.19 0.07 0.21 -0.04 1.99 2.42 1a6dA1 GLU 349 HG2 0.10 -0.03 -0.25 -0.04 2.34 2.12 1a6dA1 GLU 349 HG3 0.14 -0.00 -0.16 -0.04 2.34 2.28 1a6dA1 ARG 350 H 0.17 0.65 0.29 -0.55 8.46 9.02 1a6dA1 ARG 350 HA 0.01 0.09 0.59 -0.75 4.34 4.28 1a6dA1 ARG 350 HB2 -0.11 -0.01 0.03 -0.04 1.90 1.78 1a6dA1 ARG 350 HB3 -0.12 0.10 -0.23 -0.04 1.80 1.51 1a6dA1 ARG 350 HG2 -0.34 0.04 -0.12 -0.04 1.67 1.21 1a6dA1 ARG 350 HG3 -0.12 -0.05 -0.24 -0.04 1.67 1.22 1a6dA1 ARG 350 HD2 -1.08 -0.04 -0.15 -0.04 3.22 1.91 1a6dA1 ARG 350 HD3 -0.34 0.02 -0.12 -0.04 3.22 2.73 1a6dA1 LYS 351 H 0.01 0.15 0.11 -0.55 8.42 8.14 1a6dA1 LYS 351 HA 0.06 0.09 0.80 -0.75 4.32 4.52 1a6dA1 LYS 351 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1a6dA1 LYS 351 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.71 1a6dA1 LYS 351 HG2 0.03 0.42 -0.35 -0.04 1.46 1.53 1a6dA1 LYS 351 HG3 0.02 -0.07 -0.17 -0.04 1.46 1.20 1a6dA1 LYS 351 HD2 0.01 0.07 -0.23 -0.04 1.69 1.50 1a6dA1 LYS 351 HD3 0.01 -0.06 -0.11 -0.04 1.68 1.48 1a6dA1 LYS 351 HE2 0.02 -0.12 -0.34 -0.04 2.99 2.51 1a6dA1 LYS 351 HE3 0.02 -0.09 -0.78 -0.04 2.99 2.10 1a6dA1 ILE 352 H 0.07 0.53 0.16 -0.55 8.25 8.46 1a6dA1 ILE 352 HA 0.05 0.17 0.85 -0.75 4.18 4.50 1a6dA1 ILE 352 HB 0.10 -0.08 0.06 -0.04 1.89 1.93 1a6dA1 ILE 352 HG12 0.21 0.12 -0.17 -0.04 1.49 1.61 1a6dA1 ILE 352 HG13 0.32 -0.03 -0.13 -0.04 1.21 1.32 1a6dA1 ILE 352 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.80 1a6dA1 ILE 352 HD13 0.09 0.05 -0.28 -0.04 0.88 0.70 1a6dA1 GLY 353 H 0.03 0.26 0.04 -0.55 8.43 8.21 1a6dA1 GLY 353 HA2 0.02 0.02 0.35 -0.51 4.01 3.90 1a6dA1 GLY 353 HA3 0.03 -0.07 0.59 -0.51 4.01 4.05 1a6dA1 ASP 354 H 0.02 0.06 0.26 -0.55 8.40 8.19 1a6dA1 ASP 354 HA 0.01 0.24 0.83 -0.75 4.63 4.96 1a6dA1 ASP 354 HB2 0.01 -0.10 0.05 -0.04 2.71 2.64 1a6dA1 ASP 354 HB3 0.01 0.02 -0.02 -0.04 2.70 2.68 1a6dA1 ASP 355 H 0.03 0.12 0.09 -0.55 8.40 8.10 1a6dA1 ASP 355 HA 0.02 0.17 0.61 -0.75 4.63 4.67 1a6dA1 ASP 355 HB2 0.04 0.05 -0.02 -0.04 2.71 2.74 1a6dA1 ASP 355 HB3 0.03 0.04 -0.00 -0.04 2.70 2.72 1a6dA1 ARG 356 H 0.03 0.22 0.07 -0.55 8.46 8.23 1a6dA1 ARG 356 HA 0.07 0.13 0.71 -0.75 4.34 4.49 1a6dA1 ARG 356 HB2 0.03 -0.04 0.10 -0.04 1.90 1.95 1a6dA1 ARG 356 HB3 0.06 0.04 -0.08 -0.04 1.80 1.77 1a6dA1 ARG 356 HG2 0.04 0.01 -0.16 -0.04 1.67 1.51 1a6dA1 ARG 356 HG3 0.02 0.01 -0.23 -0.04 1.67 1.43 1a6dA1 ARG 356 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1a6dA1 ARG 356 HD3 0.03 0.02 -0.07 -0.04 3.22 3.15 1a6dA1 MET 357 H 0.15 0.56 0.22 -0.55 8.47 8.86 1a6dA1 MET 357 HA 0.06 0.16 0.97 -0.75 4.52 4.96 1a6dA1 MET 357 HB2 0.22 0.02 -0.04 -0.04 2.15 2.31 1a6dA1 MET 357 HB3 -0.06 0.11 -0.08 -0.04 2.03 1.97 1a6dA1 MET 357 HG2 0.01 -0.05 -0.11 -0.04 2.63 2.44 1a6dA1 MET 357 HG3 0.07 -0.11 -0.37 -0.04 2.56 2.10 1a6dA1 MET 357 HE3 -0.06 -0.01 -0.22 -0.04 2.10 1.77 1a6dA1 THR 358 H 0.04 0.48 0.41 -0.55 8.28 8.66 1a6dA1 THR 358 HA 0.22 0.18 0.83 -0.75 4.39 4.86 1a6dA1 THR 358 HB 0.08 -0.07 0.13 -0.04 4.32 4.42 1a6dA1 THR 358 HG23 0.09 -0.01 -0.29 -0.04 1.22 0.97 1a6dA1 PHE 359 H 0.28 0.96 0.37 -0.55 8.34 9.39 1a6dA1 PHE 359 HA -0.02 0.12 0.94 -0.75 4.62 4.90 1a6dA1 PHE 359 HB2 -0.03 0.09 0.15 -0.04 3.15 3.31 1a6dA1 PHE 359 HB3 -0.03 -0.02 -0.14 -0.04 3.06 2.82 1a6dA1 PHE 359 HD2 -0.01 0.07 -0.23 -0.04 7.28 7.06 1a6dA1 PHE 359 HE2 -0.01 -0.00 -0.17 -0.04 7.38 7.16 1a6dA1 PHE 359 HZ -0.00 -0.03 -0.16 -0.04 7.32 7.09 1a6dA1 VAL 360 H -0.04 0.71 0.19 -0.55 8.24 8.55 1a6dA1 VAL 360 HA -0.02 0.19 0.88 -0.75 4.13 4.43 1a6dA1 VAL 360 HB -0.03 -0.11 0.22 -0.04 2.12 2.15 1a6dA1 VAL 360 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 1a6dA1 VAL 360 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1a6dA1 MET 361 H 0.00 0.86 0.30 -0.55 8.47 9.09 1a6dA1 MET 361 HA 0.00 0.21 1.21 -0.75 4.52 5.19 1a6dA1 MET 361 HB2 0.02 -0.01 0.00 -0.04 2.15 2.12 1a6dA1 MET 361 HB3 0.02 0.03 0.04 -0.04 2.03 2.08 1a6dA1 MET 361 HG2 0.07 0.02 -0.27 -0.04 2.63 2.40 1a6dA1 MET 361 HG3 0.10 -0.12 -0.78 -0.04 2.56 1.73 1a6dA1 MET 361 HE3 0.15 -0.02 -0.15 -0.04 2.10 2.04 1a6dA1 GLY 362 H 0.00 0.47 0.33 -0.55 8.43 8.69 1a6dA1 GLY 362 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 1a6dA1 GLY 362 HA3 0.00 -0.05 0.70 -0.51 4.01 4.15 1a6dA1 CYS 363 H -0.01 0.05 -0.00 -0.55 8.50 8.00 1a6dA1 CYS 363 HA -0.01 0.18 0.52 -0.75 4.58 4.52 1a6dA1 CYS 363 HB2 -0.01 0.20 -0.01 -0.04 2.97 3.12 1a6dA1 CYS 363 HB3 -0.01 0.13 -0.13 -0.04 2.97 2.91 1a6dA1 LYS 364 H -0.00 0.41 0.34 -0.55 8.42 8.61 1a6dA1 LYS 364 HA 0.00 -0.01 0.43 -0.75 4.32 3.99 1a6dA1 LYS 364 HB2 -0.00 0.01 0.21 -0.04 1.87 2.05 1a6dA1 LYS 364 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1a6dA1 LYS 364 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.31 1a6dA1 LYS 364 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 1a6dA1 LYS 364 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 1a6dA1 LYS 364 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 1a6dA1 LYS 364 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 1a6dA1 LYS 364 HE3 -0.00 0.04 0.09 -0.04 2.99 3.08 1a6dA1 ASN 365 H -0.00 0.60 0.03 -0.55 8.53 8.61 1a6dA1 ASN 365 HD21 0.00 0.02 0.01 -0.04 7.03 7.03 1a6dA1 ASN 365 HD22 0.00 0.15 0.13 -0.04 7.74 7.98 1a6dA1 ASN 365 HA 0.00 0.14 0.87 -0.75 4.76 5.02 1a6dA1 ASN 365 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.88 1a6dA1 ASN 365 HB3 -0.00 0.11 0.21 -0.04 2.79 3.06 1a6dA1 PRO 366 HA 0.01 0.06 0.43 -0.51 4.44 4.44 1a6dA1 PRO 366 HB2 0.02 0.06 -0.00 -0.04 2.28 2.31 1a6dA1 PRO 366 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1a6dA1 PRO 366 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1a6dA1 PRO 366 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1a6dA1 PRO 366 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1a6dA1 PRO 366 HD3 0.01 0.43 0.38 -0.04 3.65 4.42 1a6dA1 LYS 367 H 0.01 0.07 -0.28 -0.55 8.42 7.66 1a6dA1 LYS 367 HA 0.02 0.28 0.48 -0.75 4.32 4.35 1a6dA1 LYS 367 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 1a6dA1 LYS 367 HB3 0.01 0.02 0.23 -0.04 1.79 2.00 1a6dA1 LYS 367 HG2 0.01 -0.08 0.06 -0.04 1.46 1.41 1a6dA1 LYS 367 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1a6dA1 LYS 367 HD2 0.02 0.16 0.14 -0.04 1.69 1.97 1a6dA1 LYS 367 HD3 0.02 -0.07 -0.16 -0.04 1.68 1.43 1a6dA1 LYS 367 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1a6dA1 LYS 367 HE3 0.01 -0.12 0.01 -0.04 2.99 2.85 1a6dA1 ALA 368 H 0.01 0.64 -0.46 -0.55 8.40 8.04 1a6dA1 ALA 368 HA -0.01 0.22 0.74 -0.75 4.34 4.54 1a6dA1 ALA 368 HB3 -0.02 -0.00 -0.09 -0.04 1.41 1.26 1a6dA1 VAL 369 H -0.03 0.50 0.35 -0.55 8.24 8.51 1a6dA1 VAL 369 HA -0.16 0.04 1.06 -0.75 4.13 4.31 1a6dA1 VAL 369 HB -0.50 0.05 0.22 -0.04 2.12 1.85 1a6dA1 VAL 369 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.86 1a6dA1 VAL 369 HG23 0.09 -0.03 -0.08 -0.04 0.95 0.89 1a6dA1 SER 370 H -0.34 0.64 0.49 -0.55 8.46 8.71 1a6dA1 SER 370 HA -0.10 0.30 1.14 -0.75 4.49 5.07 1a6dA1 SER 370 HB2 -0.15 -0.09 0.02 -0.04 3.95 3.68 1a6dA1 SER 370 HB3 -0.12 -0.04 0.03 -0.04 3.93 3.76 1a6dA1 ILE 371 H -0.05 0.75 0.39 -0.55 8.25 8.79 1a6dA1 ILE 371 HA -0.00 0.37 1.06 -0.75 4.18 4.86 1a6dA1 ILE 371 HB 0.00 -0.08 0.19 -0.04 1.89 1.96 1a6dA1 ILE 371 HG12 0.13 0.08 -0.06 -0.04 1.49 1.60 1a6dA1 ILE 371 HG13 0.03 -0.03 -0.36 -0.04 1.21 0.81 1a6dA1 ILE 371 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1a6dA1 ILE 371 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1a6dA1 LEU 372 H 0.03 0.52 0.15 -0.55 8.37 8.52 1a6dA1 LEU 372 HA 0.01 0.14 0.74 -0.75 4.35 4.48 1a6dA1 LEU 372 HB2 0.04 -0.00 -0.04 -0.04 1.64 1.59 1a6dA1 LEU 372 HB3 0.09 -0.03 0.18 -0.04 1.64 1.85 1a6dA1 LEU 372 HG 0.08 0.01 -0.21 -0.04 1.64 1.47 1a6dA1 LEU 372 HD13 0.00 -0.00 -0.23 -0.04 0.93 0.66 1a6dA1 LEU 372 HD23 0.21 0.00 -0.12 -0.04 0.89 0.94 1a6dA1 ILE 373 H 0.02 0.82 0.37 -0.55 8.25 8.91 1a6dA1 ILE 373 HA 0.07 0.06 0.65 -0.75 4.18 4.20 1a6dA1 ILE 373 HB 0.03 -0.08 0.13 -0.04 1.89 1.92 1a6dA1 ILE 373 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.42 1a6dA1 ILE 373 HG13 0.02 0.13 -0.01 -0.04 1.21 1.31 1a6dA1 ILE 373 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1a6dA1 ILE 373 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.74 1a6dA1 ARG 374 H 0.08 0.22 0.24 -0.55 8.46 8.45 1a6dA1 ARG 374 HA 0.04 0.38 0.92 -0.75 4.34 4.94 1a6dA1 ARG 374 HB2 0.06 -0.24 -0.16 -0.04 1.90 1.51 1a6dA1 ARG 374 HB3 0.04 0.27 -0.02 -0.04 1.80 2.06 1a6dA1 ARG 374 HG2 0.07 -0.07 -0.77 -0.04 1.67 0.86 1a6dA1 ARG 374 HG3 0.07 0.17 -0.36 -0.04 1.67 1.51 1a6dA1 ARG 374 HD2 0.05 0.23 0.08 -0.04 3.22 3.53 1a6dA1 ARG 374 HD3 0.06 -0.03 -0.19 -0.04 3.22 3.03 1a6dA1 GLY 375 H 0.04 0.60 0.19 -0.55 8.43 8.71 1a6dA1 GLY 375 HA2 0.04 -0.07 0.32 -0.51 4.01 3.79 1a6dA1 GLY 375 HA3 0.04 0.09 0.32 -0.51 4.01 3.95 1a6dA1 GLY 376 H 0.03 0.27 -0.14 -0.55 8.43 8.04 1a6dA1 GLY 376 HA2 0.02 0.42 0.40 -0.51 4.01 4.34 1a6dA1 GLY 376 HA3 0.02 0.02 0.49 -0.51 4.01 4.03 1a6dA1 THR 377 H 0.02 0.31 0.30 -0.55 8.28 8.37 1a6dA1 THR 377 HA 0.01 0.12 0.34 -0.75 4.39 4.11 1a6dA1 THR 377 HB 0.02 0.09 0.14 -0.04 4.32 4.53 1a6dA1 THR 377 HG23 0.02 0.07 0.14 -0.04 1.22 1.41 1a6dA1 ASP 378 H 0.04 0.11 -0.65 -0.55 8.40 7.36 1a6dA1 ASP 378 HA 0.06 0.02 0.39 -0.75 4.63 4.35 1a6dA1 ASP 378 HB2 0.04 0.04 -0.01 -0.04 2.71 2.74 1a6dA1 ASP 378 HB3 0.05 0.42 0.64 -0.04 2.70 3.76 1a6dA1 HIS 379 H 0.15 0.64 -0.34 -0.55 8.41 8.32 1a6dA1 HIS 379 HA 0.01 0.13 0.49 -0.75 4.63 4.51 1a6dA1 HIS 379 HB2 0.01 0.06 0.06 -0.04 3.26 3.35 1a6dA1 HIS 379 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 1a6dA1 HIS 379 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.85 1a6dA1 HIS 379 HE1 0.00 0.03 0.02 -0.04 7.75 7.77 1a6dA1 VAL 380 H 0.08 -0.10 -0.75 -0.55 8.24 6.92 1a6dA1 VAL 380 HA 0.04 0.27 0.84 -0.75 4.13 4.52 1a6dA1 VAL 380 HB 0.05 0.03 -0.04 -0.04 2.12 2.11 1a6dA1 VAL 380 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1a6dA1 VAL 380 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1a6dA1 VAL 381 H 0.05 -0.07 -0.24 -0.55 8.24 7.43 1a6dA1 VAL 381 HA 0.03 0.12 0.14 -0.75 4.13 3.67 1a6dA1 VAL 381 HB 0.03 0.11 -0.10 -0.04 2.12 2.13 1a6dA1 VAL 381 HG13 0.03 0.02 -0.31 -0.04 0.97 0.68 1a6dA1 VAL 381 HG23 0.04 -0.07 -0.25 -0.04 0.95 0.63 1a6dA1 SER 382 H 0.02 0.42 -0.33 -0.55 8.46 8.02 1a6dA1 SER 382 HA -0.00 0.07 0.34 -0.75 4.49 4.14 1a6dA1 SER 382 HB2 -0.06 0.03 0.01 -0.04 3.95 3.89 1a6dA1 SER 382 HB3 -0.05 0.02 -0.06 -0.04 3.93 3.80 1a6dA1 GLU 383 H -0.01 0.23 -0.28 -0.55 8.60 7.99 1a6dA1 GLU 383 HA -0.02 0.04 0.56 -0.75 4.29 4.13 1a6dA1 GLU 383 HB2 -0.02 0.17 0.20 -0.04 2.09 2.40 1a6dA1 GLU 383 HB3 0.00 0.10 0.16 -0.04 1.99 2.21 1a6dA1 GLU 383 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1a6dA1 GLU 383 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.11 1a6dA1 VAL 384 H 0.01 0.75 -0.13 -0.55 8.24 8.33 1a6dA1 VAL 384 HA 0.01 0.01 0.31 -0.75 4.13 3.71 1a6dA1 VAL 384 HB 0.03 0.05 0.06 -0.04 2.12 2.22 1a6dA1 VAL 384 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 1a6dA1 VAL 384 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1a6dA1 GLU 385 H 0.01 0.57 -0.35 -0.55 8.60 8.28 1a6dA1 GLU 385 HA 0.00 0.03 0.41 -0.75 4.29 3.98 1a6dA1 GLU 385 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 1a6dA1 GLU 385 HB3 -0.00 0.14 0.10 -0.04 1.99 2.18 1a6dA1 GLU 385 HG2 -0.00 -0.04 -0.16 -0.04 2.34 2.09 1a6dA1 GLU 385 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.17 1a6dA1 ARG 386 H -0.00 0.52 -0.21 -0.55 8.46 8.21 1a6dA1 ARG 386 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1a6dA1 ARG 386 HB2 -0.01 0.19 0.32 -0.04 1.90 2.36 1a6dA1 ARG 386 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 1a6dA1 ARG 386 HG2 -0.01 -0.08 0.08 -0.04 1.67 1.62 1a6dA1 ARG 386 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 1a6dA1 ARG 386 HD2 -0.02 -0.11 0.09 -0.04 3.22 3.14 1a6dA1 ARG 386 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 1a6dA1 ALA 387 H -0.00 0.51 -0.46 -0.55 8.40 7.91 1a6dA1 ALA 387 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1a6dA1 ALA 387 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1a6dA1 LEU 388 H -0.00 0.81 0.08 -0.55 8.37 8.72 1a6dA1 LEU 388 HA -0.01 -0.03 0.34 -0.75 4.35 3.89 1a6dA1 LEU 388 HB2 -0.00 0.17 0.18 -0.04 1.64 1.95 1a6dA1 LEU 388 HB3 -0.00 0.05 0.02 -0.04 1.64 1.66 1a6dA1 LEU 388 HG -0.02 -0.06 0.05 -0.04 1.64 1.56 1a6dA1 LEU 388 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1a6dA1 LEU 388 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1a6dA1 ASN 389 H -0.01 0.57 -0.42 -0.55 8.53 8.12 1a6dA1 ASN 389 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1a6dA1 ASN 389 HD22 -0.01 -0.03 0.06 -0.04 7.74 7.72 1a6dA1 ASN 389 HA -0.01 0.06 0.44 -0.75 4.76 4.49 1a6dA1 ASN 389 HB2 -0.01 0.16 0.12 -0.04 2.88 3.11 1a6dA1 ASN 389 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 1a6dA1 ASP 390 H -0.01 0.47 -0.03 -0.55 8.40 8.29 1a6dA1 ASP 390 HA -0.01 0.03 0.53 -0.75 4.63 4.43 1a6dA1 ASP 390 HB2 -0.00 0.21 0.29 -0.04 2.71 3.17 1a6dA1 ASP 390 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63 1a6dA1 ALA 391 H -0.01 0.73 -0.04 -0.55 8.40 8.54 1a6dA1 ALA 391 HA -0.01 -0.04 0.32 -0.75 4.34 3.85 1a6dA1 ALA 391 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1a6dA1 ILE 392 H -0.01 0.63 -0.28 -0.55 8.25 8.03 1a6dA1 ILE 392 HA -0.01 -0.02 0.34 -0.75 4.18 3.73 1a6dA1 ILE 392 HB -0.01 0.13 0.18 -0.04 1.89 2.15 1a6dA1 ILE 392 HG12 -0.00 -0.07 0.03 -0.04 1.49 1.40 1a6dA1 ILE 392 HG13 -0.01 0.23 0.11 -0.04 1.21 1.51 1a6dA1 ILE 392 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1a6dA1 ILE 392 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1a6dA1 ARG 393 H -0.01 0.50 -0.20 -0.55 8.46 8.20 1a6dA1 ARG 393 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1a6dA1 ARG 393 HB2 -0.01 0.07 0.28 -0.04 1.90 2.20 1a6dA1 ARG 393 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 1a6dA1 ARG 393 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.63 1a6dA1 ARG 393 HG3 -0.01 0.45 0.20 -0.04 1.67 2.28 1a6dA1 ARG 393 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.17 1a6dA1 ARG 393 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1a6dA1 VAL 394 H -0.01 0.70 0.03 -0.55 8.24 8.42 1a6dA1 VAL 394 HA -0.00 -0.03 0.41 -0.75 4.13 3.75 1a6dA1 VAL 394 HB -0.01 -0.04 0.03 -0.04 2.12 2.06 1a6dA1 VAL 394 HG13 -0.00 0.00 0.00 -0.04 0.97 0.93 1a6dA1 VAL 394 HG23 -0.02 0.05 0.03 -0.04 0.95 0.98 1a6dA1 VAL 395 H -0.02 0.68 -0.14 -0.55 8.24 8.21 1a6dA1 VAL 395 HA -0.03 -0.02 0.36 -0.75 4.13 3.68 1a6dA1 VAL 395 HB -0.02 0.15 0.09 -0.04 2.12 2.30 1a6dA1 VAL 395 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 1a6dA1 VAL 395 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 1a6dA1 ALA 396 H -0.01 0.54 -0.25 -0.55 8.40 8.13 1a6dA1 ALA 396 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1a6dA1 ALA 396 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1a6dA1 ILE 397 H -0.00 0.67 0.02 -0.55 8.25 8.39 1a6dA1 ILE 397 HA 0.00 0.03 0.47 -0.75 4.18 3.93 1a6dA1 ILE 397 HB 0.00 0.12 0.25 -0.04 1.89 2.22 1a6dA1 ILE 397 HG12 0.01 -0.03 0.07 -0.04 1.49 1.50 1a6dA1 ILE 397 HG13 0.00 0.23 0.08 -0.04 1.21 1.48 1a6dA1 ILE 397 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.73 1a6dA1 ILE 397 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.78 1a6dA1 THR 398 H -0.00 0.59 -0.02 -0.55 8.28 8.30 1a6dA1 THR 398 HA 0.01 -0.04 0.50 -0.75 4.39 4.11 1a6dA1 THR 398 HB -0.03 0.10 0.08 -0.04 4.32 4.44 1a6dA1 THR 398 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.04 1a6dA1 LYS 399 H -0.01 0.56 -0.19 -0.55 8.42 8.23 1a6dA1 LYS 399 HA -0.01 -0.04 0.32 -0.75 4.32 3.84 1a6dA1 LYS 399 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1a6dA1 LYS 399 HB3 -0.01 0.21 0.14 -0.04 1.79 2.09 1a6dA1 LYS 399 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.28 1a6dA1 LYS 399 HG3 -0.00 0.02 -0.21 -0.04 1.46 1.22 1a6dA1 LYS 399 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.68 1a6dA1 LYS 399 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 1a6dA1 LYS 399 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.90 1a6dA1 LYS 399 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1a6dA1 GLU 400 H -0.00 0.33 -0.40 -0.55 8.60 7.99 1a6dA1 GLU 400 HA 0.00 0.12 0.57 -0.75 4.29 4.23 1a6dA1 GLU 400 HB2 0.00 0.06 0.32 -0.04 2.09 2.43 1a6dA1 GLU 400 HB3 0.00 -0.07 0.11 -0.04 1.99 1.99 1a6dA1 GLU 400 HG2 0.00 0.28 0.12 -0.04 2.34 2.70 1a6dA1 GLU 400 HG3 0.00 0.14 0.08 -0.04 2.34 2.52 1a6dA1 ASP 401 H 0.01 0.63 0.24 -0.55 8.40 8.72 1a6dA1 ASP 401 HA 0.00 0.03 0.43 -0.75 4.63 4.34 1a6dA1 ASP 401 HB2 0.01 -0.01 0.18 -0.04 2.71 2.84 1a6dA1 ASP 401 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.72 1a6dA1 GLY 402 H 0.01 0.74 -0.15 -0.55 8.43 8.48 1a6dA1 GLY 402 HA2 0.02 0.10 0.24 -0.51 4.01 3.87 1a6dA1 GLY 402 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 1a6dA1 LYS 403 H 0.02 0.00 -0.35 -0.55 8.42 7.54 1a6dA1 LYS 403 HA -0.03 0.35 1.06 -0.75 4.32 4.95 1a6dA1 LYS 403 HB2 -0.05 -0.16 -0.05 -0.04 1.87 1.57 1a6dA1 LYS 403 HB3 -0.12 0.04 -0.10 -0.04 1.79 1.57 1a6dA1 LYS 403 HG2 -0.06 -0.00 -0.23 -0.04 1.46 1.13 1a6dA1 LYS 403 HG3 -0.02 0.15 -0.39 -0.04 1.46 1.15 1a6dA1 LYS 403 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 1a6dA1 LYS 403 HD3 -0.04 -0.12 -0.04 -0.04 1.68 1.44 1a6dA1 LYS 403 HE2 -0.08 0.05 -0.08 -0.04 2.99 2.84 1a6dA1 LYS 403 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1a6dA1 PHE 404 H -0.41 0.77 0.34 -0.55 8.34 8.48 1a6dA1 PHE 404 HA -0.13 -0.07 0.68 -0.75 4.62 4.34 1a6dA1 PHE 404 HB2 -0.18 0.03 0.06 -0.04 3.15 3.02 1a6dA1 PHE 404 HB3 -0.13 0.02 -0.22 -0.04 3.06 2.69 1a6dA1 PHE 404 HD2 -0.32 0.08 -0.24 -0.04 7.28 6.75 1a6dA1 PHE 404 HE2 -0.85 -0.00 -0.25 -0.04 7.38 6.23 1a6dA1 PHE 404 HZ -0.23 -0.02 -0.13 -0.04 7.32 6.90 1a6dA1 LEU 405 H 0.06 0.72 0.32 -0.55 8.37 8.91 1a6dA1 LEU 405 HA -0.51 0.19 0.89 -0.75 4.35 4.16 1a6dA1 LEU 405 HB2 -0.05 -0.03 -0.08 -0.04 1.64 1.44 1a6dA1 LEU 405 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.56 1a6dA1 LEU 405 HG -0.10 -0.10 -0.46 -0.04 1.64 0.94 1a6dA1 LEU 405 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1a6dA1 LEU 405 HD23 -0.15 0.06 -0.02 -0.04 0.89 0.74 1a6dA1 TRP 406 H -0.17 0.17 0.16 -0.55 7.97 7.59 1a6dA1 TRP 406 HE1 -0.04 0.08 -0.03 -0.04 10.20 10.17 1a6dA1 TRP 406 HA 0.13 0.17 0.60 -0.75 4.62 4.78 1a6dA1 TRP 406 HB2 0.02 0.02 0.11 -0.04 3.23 3.34 1a6dA1 TRP 406 HB3 0.04 0.03 0.08 -0.04 3.23 3.34 1a6dA1 TRP 406 HD1 -0.02 0.08 -0.12 -0.04 7.22 7.13 1a6dA1 TRP 406 HE3 0.13 0.12 -0.16 -0.04 7.59 7.64 1a6dA1 TRP 406 HZ2 0.06 0.05 -0.04 -0.04 7.44 7.46 1a6dA1 TRP 406 HZ3 0.15 0.07 -0.17 -0.04 7.13 7.14 1a6dA1 TRP 406 HH2 0.22 0.05 -0.05 -0.04 7.19 7.36 1a6dA1 GLY 407 H 0.35 0.77 0.31 -0.55 8.43 9.31 1a6dA1 GLY 407 HA2 0.11 0.07 0.46 -0.51 4.01 4.15 1a6dA1 GLY 407 HA3 0.12 0.04 0.22 -0.51 4.01 3.89 1a6dA1 GLY 408 H 0.07 0.20 0.12 -0.55 8.43 8.27 1a6dA1 GLY 408 HA2 0.04 0.13 0.36 -0.51 4.01 4.02 1a6dA1 GLY 408 HA3 0.05 0.11 0.33 -0.51 4.01 3.99 1a6dA1 GLY 409 H 0.05 0.07 -0.27 -0.55 8.43 7.74 1a6dA1 GLY 409 HA2 0.03 -0.03 0.25 -0.51 4.01 3.75 1a6dA1 GLY 409 HA3 0.02 0.17 0.58 -0.51 4.01 4.27 1a6dA1 ALA 410 H 0.08 0.42 -0.35 -0.55 8.40 8.01 1a6dA1 ALA 410 HA 0.05 0.29 0.39 -0.75 4.34 4.32 1a6dA1 ALA 410 HB3 0.15 0.06 -0.18 -0.04 1.41 1.40 1a6dA1 VAL 411 H 0.09 0.22 -0.05 -0.55 8.24 7.94 1a6dA1 VAL 411 HA 0.06 0.13 0.33 -0.75 4.13 3.90 1a6dA1 VAL 411 HB 0.03 -0.11 0.06 -0.04 2.12 2.06 1a6dA1 VAL 411 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1a6dA1 VAL 411 HG23 0.04 0.11 0.06 -0.04 0.95 1.12 1a6dA1 GLU 412 H 0.03 0.01 -0.32 -0.55 8.60 7.77 1a6dA1 GLU 412 HA 0.01 0.03 0.30 -0.75 4.29 3.87 1a6dA1 GLU 412 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 1a6dA1 GLU 412 HB3 -0.01 0.14 -0.05 -0.04 1.99 2.02 1a6dA1 GLU 412 HG2 -0.02 0.07 0.08 -0.04 2.34 2.43 1a6dA1 GLU 412 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1a6dA1 ALA 413 H 0.02 0.43 -0.34 -0.55 8.40 7.97 1a6dA1 ALA 413 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 1a6dA1 ALA 413 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 1a6dA1 GLU 414 H 0.04 0.58 -0.12 -0.55 8.60 8.55 1a6dA1 GLU 414 HA 0.03 0.05 0.44 -0.75 4.29 4.05 1a6dA1 GLU 414 HB2 0.05 0.11 0.15 -0.04 2.09 2.36 1a6dA1 GLU 414 HB3 0.03 0.02 0.18 -0.04 1.99 2.19 1a6dA1 GLU 414 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 1a6dA1 GLU 414 HG3 0.02 -0.06 -0.10 -0.04 2.34 2.16 1a6dA1 LEU 415 H 0.03 0.63 -0.05 -0.55 8.37 8.43 1a6dA1 LEU 415 HA 0.02 -0.04 0.31 -0.75 4.35 3.89 1a6dA1 LEU 415 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 1a6dA1 LEU 415 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 1a6dA1 LEU 415 HG 0.02 0.22 -0.01 -0.04 1.64 1.83 1a6dA1 LEU 415 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.81 1a6dA1 LEU 415 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1a6dA1 ALA 416 H 0.03 0.73 -0.16 -0.55 8.40 8.45 1a6dA1 ALA 416 HA 0.06 -0.04 0.44 -0.75 4.34 4.05 1a6dA1 ALA 416 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1a6dA1 MET 417 H 0.03 0.51 -0.29 -0.55 8.47 8.17 1a6dA1 MET 417 HA 0.03 0.02 0.45 -0.75 4.52 4.27 1a6dA1 MET 417 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 1a6dA1 MET 417 HB3 0.02 0.09 0.17 -0.04 2.03 2.28 1a6dA1 MET 417 HG2 0.02 -0.05 -0.09 -0.04 2.63 2.47 1a6dA1 MET 417 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 1a6dA1 MET 417 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 1a6dA1 ARG 418 H 0.03 0.65 0.05 -0.55 8.46 8.64 1a6dA1 ARG 418 HA 0.04 0.06 0.49 -0.75 4.34 4.18 1a6dA1 ARG 418 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1a6dA1 ARG 418 HB3 0.01 -0.05 0.01 -0.04 1.80 1.74 1a6dA1 ARG 418 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1a6dA1 ARG 418 HG3 0.02 0.21 -0.01 -0.04 1.67 1.85 1a6dA1 ARG 418 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1a6dA1 ARG 418 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1a6dA1 LEU 419 H 0.05 0.75 -0.01 -0.55 8.37 8.62 1a6dA1 LEU 419 HA 0.11 -0.03 0.36 -0.75 4.35 4.03 1a6dA1 LEU 419 HB2 0.12 0.11 0.05 -0.04 1.64 1.88 1a6dA1 LEU 419 HB3 0.13 -0.03 0.03 -0.04 1.64 1.73 1a6dA1 LEU 419 HG 0.03 0.11 0.09 -0.04 1.64 1.83 1a6dA1 LEU 419 HD13 0.18 -0.03 -0.12 -0.04 0.93 0.92 1a6dA1 LEU 419 HD23 -0.15 -0.04 0.01 -0.04 0.89 0.67 1a6dA1 ALA 420 H 0.07 0.35 -0.56 -0.55 8.40 7.71 1a6dA1 ALA 420 HA 0.08 0.00 0.40 -0.75 4.34 4.07 1a6dA1 ALA 420 HB3 0.05 0.09 0.13 -0.04 1.41 1.64 1a6dA1 LYS 421 H 0.07 0.41 -0.35 -0.55 8.42 8.00 1a6dA1 LYS 421 HA 0.04 0.07 0.62 -0.75 4.32 4.30 1a6dA1 LYS 421 HB2 0.07 0.14 0.18 -0.04 1.87 2.22 1a6dA1 LYS 421 HB3 0.05 -0.06 0.02 -0.04 1.79 1.75 1a6dA1 LYS 421 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1a6dA1 LYS 421 HG3 0.04 0.12 0.06 -0.04 1.46 1.64 1a6dA1 LYS 421 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1a6dA1 LYS 421 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 1a6dA1 LYS 421 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1a6dA1 LYS 421 HE3 0.03 0.09 -0.05 -0.04 2.99 3.02 1a6dA1 TYR 422 H 0.17 0.63 0.10 -0.55 8.29 8.64 1a6dA1 TYR 422 HA 0.00 0.03 0.39 -0.75 4.56 4.23 1a6dA1 TYR 422 HB2 -0.00 -0.00 0.03 -0.04 3.06 3.05 1a6dA1 TYR 422 HB3 0.00 0.03 0.07 -0.04 2.98 3.04 1a6dA1 TYR 422 HD2 -0.01 0.03 -0.13 -0.04 7.15 7.00 1a6dA1 TYR 422 HE2 -0.03 -0.03 -0.14 -0.04 6.85 6.61 1a6dA1 ALA 423 H 0.11 0.44 -0.55 -0.55 8.40 7.86 1a6dA1 ALA 423 HA -0.06 -0.03 0.35 -0.75 4.34 3.85 1a6dA1 ALA 423 HB3 0.05 0.08 -0.01 -0.04 1.41 1.49 1a6dA1 ASN 424 H -0.01 0.31 -0.29 -0.55 8.53 7.99 1a6dA1 ASN 424 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1a6dA1 ASN 424 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.60 1a6dA1 ASN 424 HA -0.03 0.01 0.31 -0.75 4.76 4.29 1a6dA1 ASN 424 HB2 -0.01 0.25 0.14 -0.04 2.88 3.22 1a6dA1 ASN 424 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.69 1a6dA1 SER 425 H -0.12 0.24 -0.55 -0.55 8.46 7.49 1a6dA1 SER 425 HA -0.08 0.04 0.51 -0.75 4.49 4.21 1a6dA1 SER 425 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.88 1a6dA1 SER 425 HB3 -0.25 0.10 0.06 -0.04 3.93 3.79 1a6dA1 VAL 426 H -0.13 0.49 -0.63 -0.55 8.24 7.42 1a6dA1 VAL 426 HA -0.13 0.09 0.93 -0.75 4.13 4.27 1a6dA1 VAL 426 HB -0.16 0.19 0.06 -0.04 2.12 2.17 1a6dA1 VAL 426 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.80 1a6dA1 VAL 426 HG23 -0.46 0.02 -0.19 -0.04 0.95 0.28 1a6dA1 GLY 427 H -0.06 0.09 0.12 -0.55 8.43 8.04 1a6dA1 GLY 427 HA2 -0.03 0.11 0.46 -0.51 4.01 4.04 1a6dA1 GLY 427 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.76 1a6dA1 GLY 428 H -0.02 0.16 0.16 -0.55 8.43 8.19 1a6dA1 GLY 428 HA2 -0.01 0.14 0.30 -0.51 4.01 3.94 1a6dA1 GLY 428 HA3 -0.01 0.02 0.40 -0.51 4.01 3.92 1a6dA1 ARG 429 H -0.00 0.11 0.05 -0.55 8.46 8.06 1a6dA1 ARG 429 HA 0.01 0.09 0.38 -0.75 4.34 4.07 1a6dA1 ARG 429 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 1a6dA1 ARG 429 HB3 0.00 0.00 -0.02 -0.04 1.80 1.74 1a6dA1 ARG 429 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1a6dA1 ARG 429 HG3 0.01 0.04 0.06 -0.04 1.67 1.73 1a6dA1 ARG 429 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1a6dA1 ARG 429 HD3 -0.00 -0.01 0.07 -0.04 3.22 3.24 1a6dA1 GLU 430 H -0.00 0.09 -0.15 -0.55 8.60 7.99 1a6dA1 GLU 430 HA 0.01 0.02 0.34 -0.75 4.29 3.91 1a6dA1 GLU 430 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1a6dA1 GLU 430 HB3 0.00 0.05 -0.05 -0.04 1.99 1.94 1a6dA1 GLU 430 HG2 0.00 0.07 -0.07 -0.04 2.34 2.30 1a6dA1 GLU 430 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1a6dA1 GLN 431 H -0.01 0.72 -0.28 -0.55 8.47 8.36 1a6dA1 GLN 431 HE21 -0.02 -0.12 0.01 -0.04 6.97 6.80 1a6dA1 GLN 431 HE22 -0.03 0.59 0.04 -0.04 7.69 8.24 1a6dA1 GLN 431 HA -0.00 0.02 0.30 -0.75 4.36 3.93 1a6dA1 GLN 431 HB2 -0.02 0.17 -0.27 -0.04 2.15 1.98 1a6dA1 GLN 431 HB3 -0.00 0.08 -0.01 -0.04 2.02 2.05 1a6dA1 GLN 431 HG2 0.01 -0.12 -0.24 -0.04 2.40 2.01 1a6dA1 GLN 431 HG3 -0.02 0.20 -0.28 -0.04 2.39 2.24 1a6dA1 LEU 432 H 0.02 0.50 -0.21 -0.55 8.37 8.13 1a6dA1 LEU 432 HA 0.04 0.03 0.36 -0.75 4.35 4.03 1a6dA1 LEU 432 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 1a6dA1 LEU 432 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1a6dA1 LEU 432 HG 0.01 0.15 0.02 -0.04 1.64 1.78 1a6dA1 LEU 432 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 1a6dA1 LEU 432 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1a6dA1 ALA 433 H 0.05 0.41 -0.11 -0.55 8.40 8.20 1a6dA1 ALA 433 HA 0.14 0.02 0.42 -0.75 4.34 4.17 1a6dA1 ALA 433 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1a6dA1 ILE 434 H 0.10 0.68 -0.17 -0.55 8.25 8.32 1a6dA1 ILE 434 HA 0.20 -0.01 0.46 -0.75 4.18 4.07 1a6dA1 ILE 434 HB 0.09 0.13 0.05 -0.04 1.89 2.12 1a6dA1 ILE 434 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.51 1a6dA1 ILE 434 HG13 0.08 0.34 -0.01 -0.04 1.21 1.57 1a6dA1 ILE 434 HG23 0.20 -0.01 -0.07 -0.04 0.93 1.01 1a6dA1 ILE 434 HD13 0.09 -0.00 -0.13 -0.04 0.88 0.80 1a6dA1 GLU 435 H 0.10 0.58 -0.15 -0.55 8.60 8.59 1a6dA1 GLU 435 HA 0.09 0.08 0.57 -0.75 4.29 4.27 1a6dA1 GLU 435 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 1a6dA1 GLU 435 HB3 0.06 -0.06 0.06 -0.04 1.99 2.00 1a6dA1 GLU 435 HG2 0.05 0.02 0.05 -0.04 2.34 2.42 1a6dA1 GLU 435 HG3 0.05 0.15 0.03 -0.04 2.34 2.53 1a6dA1 ALA 436 H 0.14 0.48 -0.19 -0.55 8.40 8.29 1a6dA1 ALA 436 HA 0.08 0.03 0.41 -0.75 4.34 4.11 1a6dA1 ALA 436 HB3 0.21 0.05 0.06 -0.04 1.41 1.68 1a6dA1 PHE 437 H 0.29 0.52 -0.14 -0.55 8.34 8.46 1a6dA1 PHE 437 HA -0.22 0.02 0.44 -0.75 4.62 4.11 1a6dA1 PHE 437 HB2 -0.08 0.05 0.07 -0.04 3.15 3.15 1a6dA1 PHE 437 HB3 0.01 0.10 0.09 -0.04 3.06 3.22 1a6dA1 PHE 437 HD2 -0.34 0.04 -0.20 -0.04 7.28 6.74 1a6dA1 PHE 437 HE2 -0.11 0.00 -0.11 -0.04 7.38 7.13 1a6dA1 PHE 437 HZ -0.07 -0.01 -0.09 -0.04 7.32 7.10 1a6dA1 ALA 438 H 0.21 0.49 -0.33 -0.55 8.40 8.23 1a6dA1 ALA 438 HA 0.11 -0.03 0.33 -0.75 4.34 4.00 1a6dA1 ALA 438 HB3 0.10 0.08 0.07 -0.04 1.41 1.62 1a6dA1 LYS 439 H 0.03 0.53 -0.24 -0.55 8.42 8.19 1a6dA1 LYS 439 HA -0.01 0.02 0.45 -0.75 4.32 4.04 1a6dA1 LYS 439 HB2 0.00 0.12 0.11 -0.04 1.87 2.06 1a6dA1 LYS 439 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 1a6dA1 LYS 439 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 1a6dA1 LYS 439 HG3 0.03 0.37 0.10 -0.04 1.46 1.93 1a6dA1 LYS 439 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1a6dA1 LYS 439 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1a6dA1 LYS 439 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1a6dA1 LYS 439 HE3 0.03 0.02 -0.10 -0.04 2.99 2.91 1a6dA1 ALA 440 H -0.10 0.54 -0.25 -0.55 8.40 8.04 1a6dA1 ALA 440 HA -0.11 -0.01 0.33 -0.75 4.34 3.80 1a6dA1 ALA 440 HB3 -0.31 0.05 0.01 -0.04 1.41 1.12 1a6dA1 LEU 441 H -0.21 0.48 -0.35 -0.55 8.37 7.74 1a6dA1 LEU 441 HA -0.16 -0.01 0.42 -0.75 4.35 3.85 1a6dA1 LEU 441 HB2 -0.06 0.25 0.10 -0.04 1.64 1.88 1a6dA1 LEU 441 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.49 1a6dA1 LEU 441 HG -0.43 0.14 -0.02 -0.04 1.64 1.29 1a6dA1 LEU 441 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 1a6dA1 LEU 441 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.69 1a6dA1 GLU 442 H -0.06 0.48 -0.37 -0.55 8.60 8.10 1a6dA1 GLU 442 HA -0.02 -0.01 0.35 -0.75 4.29 3.85 1a6dA1 GLU 442 HB2 -0.02 0.30 0.11 -0.04 2.09 2.43 1a6dA1 GLU 442 HB3 -0.01 -0.11 0.06 -0.04 1.99 1.88 1a6dA1 GLU 442 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.22 1a6dA1 GLU 442 HG3 -0.01 0.05 0.02 -0.04 2.34 2.35 1a6dA1 ILE 443 H -0.06 0.49 -0.63 -0.55 8.25 7.50 1a6dA1 ILE 443 HA -0.03 0.00 0.32 -0.75 4.18 3.72 1a6dA1 ILE 443 HB -0.06 0.17 0.13 -0.04 1.89 2.09 1a6dA1 ILE 443 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 1a6dA1 ILE 443 HG13 -0.04 0.01 0.01 -0.04 1.21 1.15 1a6dA1 ILE 443 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1a6dA1 ILE 443 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.81 1a6dA1 ILE 444 H -0.04 0.46 -0.32 -0.55 8.25 7.80 1a6dA1 ILE 444 HA -0.02 0.07 0.52 -0.75 4.18 4.00 1a6dA1 ILE 444 HB -0.02 0.13 0.17 -0.04 1.89 2.13 1a6dA1 ILE 444 HG12 -0.05 0.07 0.03 -0.04 1.49 1.50 1a6dA1 ILE 444 HG13 -0.03 -0.03 0.03 -0.04 1.21 1.14 1a6dA1 ILE 444 HG23 -0.00 -0.04 -0.09 -0.04 0.93 0.76 1a6dA1 ILE 444 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.80 1a6dA1 PRO 445 HA 0.00 0.01 0.31 -0.51 4.44 4.25 1a6dA1 PRO 445 HB2 -0.00 0.08 -0.01 -0.04 2.28 2.31 1a6dA1 PRO 445 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 1a6dA1 PRO 445 HG2 -0.00 0.07 0.01 -0.04 2.03 2.07 1a6dA1 PRO 445 HG3 0.01 -0.00 0.15 -0.04 2.03 2.14 1a6dA1 PRO 445 HD2 -0.02 0.22 0.03 -0.04 3.68 3.87 1a6dA1 PRO 445 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 1a6dA1 ARG 446 H -0.01 0.58 -0.37 -0.55 8.46 8.11 1a6dA1 ARG 446 HA -0.00 0.00 0.44 -0.75 4.34 4.02 1a6dA1 ARG 446 HB2 -0.01 0.06 0.02 -0.04 1.90 1.93 1a6dA1 ARG 446 HB3 -0.01 0.10 0.01 -0.04 1.80 1.86 1a6dA1 ARG 446 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.49 1a6dA1 ARG 446 HG3 -0.01 -0.11 0.01 -0.04 1.67 1.52 1a6dA1 ARG 446 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 1a6dA1 ARG 446 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.08 1a6dA1 THR 447 H -0.01 0.45 -0.25 -0.55 8.28 7.92 1a6dA1 THR 447 HA -0.01 0.02 0.49 -0.75 4.39 4.14 1a6dA1 THR 447 HB -0.01 0.04 0.24 -0.04 4.32 4.55 1a6dA1 THR 447 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1a6dA1 LEU 448 H -0.00 0.52 -0.18 -0.55 8.37 8.16 1a6dA1 LEU 448 HA 0.00 0.13 0.30 -0.75 4.35 4.03 1a6dA1 LEU 448 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 1a6dA1 LEU 448 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.56 1a6dA1 LEU 448 HG 0.00 0.16 -0.04 -0.04 1.64 1.72 1a6dA1 LEU 448 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.69 1a6dA1 LEU 448 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1a6dA1 ALA 449 H 0.00 0.39 -0.34 -0.55 8.40 7.91 1a6dA1 ALA 449 HA 0.00 -0.02 0.31 -0.75 4.34 3.89 1a6dA1 ALA 449 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.34 1a6dA1 GLU 450 H -0.00 0.59 -0.06 -0.55 8.60 8.58 1a6dA1 GLU 450 HA -0.00 0.07 0.33 -0.75 4.29 3.94 1a6dA1 GLU 450 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 1a6dA1 GLU 450 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.91 1a6dA1 GLU 450 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1a6dA1 GLU 450 HG3 -0.00 0.17 0.13 -0.04 2.34 2.59 1a6dA1 ASN 451 H 0.00 0.52 -0.23 -0.55 8.53 8.28 1a6dA1 ASN 451 HD21 -0.00 -0.12 -0.09 -0.04 7.03 6.77 1a6dA1 ASN 451 HD22 -0.00 -0.04 -0.11 -0.04 7.74 7.54 1a6dA1 ASN 451 HA 0.00 0.03 0.48 -0.75 4.76 4.51 1a6dA1 ASN 451 HB2 0.00 -0.03 0.08 -0.04 2.88 2.90 1a6dA1 ASN 451 HB3 0.00 0.15 -0.04 -0.04 2.79 2.87 1a6dA1 ALA 452 H 0.00 0.46 -0.16 -0.55 8.40 8.16 1a6dA1 ALA 452 HA 0.00 0.04 0.50 -0.75 4.34 4.14 1a6dA1 ALA 452 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 1a6dA1 GLY 453 H 0.00 0.26 -0.60 -0.55 8.43 7.54 1a6dA1 GLY 453 HA2 0.00 0.07 0.27 -0.51 4.01 3.84 1a6dA1 GLY 453 HA3 0.00 0.07 0.64 -0.51 4.01 4.21 1a6dA1 ILE 454 H 0.00 0.44 -0.05 -0.55 8.25 8.09 1a6dA1 ILE 454 HA 0.00 0.21 0.81 -0.75 4.18 4.45 1a6dA1 ILE 454 HB 0.00 -0.08 0.01 -0.04 1.89 1.79 1a6dA1 ILE 454 HG12 0.00 0.17 0.03 -0.04 1.49 1.65 1a6dA1 ILE 454 HG13 0.00 -0.07 -0.32 -0.04 1.21 0.78 1a6dA1 ILE 454 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 1a6dA1 ILE 454 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 1a6dA1 ASP 455 H -0.00 0.15 0.07 -0.55 8.40 8.07 1a6dA1 ASP 455 HA -0.00 0.16 0.47 -0.75 4.63 4.50 1a6dA1 ASP 455 HB2 -0.00 0.11 0.11 -0.04 2.71 2.89 1a6dA1 ASP 455 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.75 1a6dA1 PRO 456 HA -0.00 0.08 0.31 -0.51 4.44 4.32 1a6dA1 PRO 456 HB2 -0.00 -0.03 0.12 -0.04 2.28 2.33 1a6dA1 PRO 456 HB3 -0.00 0.09 0.12 -0.04 2.02 2.18 1a6dA1 PRO 456 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 1a6dA1 PRO 456 HG3 -0.00 0.17 0.09 -0.04 2.03 2.24 1a6dA1 PRO 456 HD2 -0.00 -0.03 0.18 -0.04 3.68 3.79 1a6dA1 PRO 456 HD3 -0.00 0.29 0.28 -0.04 3.65 4.19 1a6dA1 ILE 457 H -0.00 0.19 -0.02 -0.55 8.25 7.87 1a6dA1 ILE 457 HA -0.00 0.09 0.27 -0.75 4.18 3.78 1a6dA1 ILE 457 HB -0.00 0.04 0.09 -0.04 1.89 1.99 1a6dA1 ILE 457 HG12 0.00 0.03 -0.03 -0.04 1.49 1.46 1a6dA1 ILE 457 HG13 0.00 -0.01 -0.11 -0.04 1.21 1.05 1a6dA1 ILE 457 HG23 -0.00 0.01 0.01 -0.04 0.93 0.91 1a6dA1 ILE 457 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1a6dA1 ASN 458 H -0.00 0.11 -0.32 -0.55 8.53 7.77 1a6dA1 ASN 458 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1a6dA1 ASN 458 HD22 -0.00 -0.05 0.06 -0.04 7.74 7.71 1a6dA1 ASN 458 HA -0.00 0.10 0.42 -0.75 4.76 4.52 1a6dA1 ASN 458 HB2 -0.00 -0.03 0.05 -0.04 2.88 2.86 1a6dA1 ASN 458 HB3 -0.00 0.09 -0.05 -0.04 2.79 2.79 1a6dA1 THR 459 H -0.00 0.46 -0.17 -0.55 8.28 8.02 1a6dA1 THR 459 HA -0.00 0.01 0.42 -0.75 4.39 4.06 1a6dA1 THR 459 HB -0.00 0.09 0.05 -0.04 4.32 4.42 1a6dA1 THR 459 HG23 0.00 -0.04 -0.20 -0.04 1.22 0.95 1a6dA1 LEU 460 H -0.00 0.56 -0.18 -0.55 8.37 8.20 1a6dA1 LEU 460 HA 0.00 0.01 0.27 -0.75 4.35 3.87 1a6dA1 LEU 460 HB2 -0.00 0.13 0.09 -0.04 1.64 1.82 1a6dA1 LEU 460 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 1a6dA1 LEU 460 HG -0.00 0.10 -0.04 -0.04 1.64 1.65 1a6dA1 LEU 460 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1a6dA1 LEU 460 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1a6dA1 ILE 461 H 0.00 0.40 -0.18 -0.55 8.25 7.92 1a6dA1 ILE 461 HA 0.00 0.03 0.36 -0.75 4.18 3.81 1a6dA1 ILE 461 HB 0.00 0.10 0.18 -0.04 1.89 2.13 1a6dA1 ILE 461 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1a6dA1 ILE 461 HG13 0.00 0.18 0.11 -0.04 1.21 1.46 1a6dA1 ILE 461 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1a6dA1 ILE 461 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1a6dA1 LYS 462 H -0.00 0.53 -0.18 -0.55 8.42 8.22 1a6dA1 LYS 462 HA -0.00 0.02 0.46 -0.75 4.32 4.05 1a6dA1 LYS 462 HB2 -0.00 0.13 0.18 -0.04 1.87 2.13 1a6dA1 LYS 462 HB3 -0.00 -0.07 -0.07 -0.04 1.79 1.60 1a6dA1 LYS 462 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 1a6dA1 LYS 462 HG3 -0.00 0.13 0.07 -0.04 1.46 1.62 1a6dA1 LYS 462 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.64 1a6dA1 LYS 462 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1a6dA1 LYS 462 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1a6dA1 LYS 462 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1a6dA1 LEU 463 H -0.00 0.72 -0.06 -0.55 8.37 8.49 1a6dA1 LEU 463 HA -0.00 -0.03 0.40 -0.75 4.35 3.97 1a6dA1 LEU 463 HB2 0.00 0.14 0.04 -0.04 1.64 1.78 1a6dA1 LEU 463 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 1a6dA1 LEU 463 HG 0.01 -0.00 -0.10 -0.04 1.64 1.51 1a6dA1 LEU 463 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.73 1a6dA1 LEU 463 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1a6dA1 LYS 464 H 0.00 0.63 -0.22 -0.55 8.42 8.29 1a6dA1 LYS 464 HA 0.01 0.02 0.29 -0.75 4.32 3.89 1a6dA1 LYS 464 HB2 0.01 0.12 0.09 -0.04 1.87 2.05 1a6dA1 LYS 464 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 1a6dA1 LYS 464 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1a6dA1 LYS 464 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1a6dA1 LYS 464 HD2 0.01 -0.00 -0.38 -0.04 1.69 1.27 1a6dA1 LYS 464 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1a6dA1 LYS 464 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1a6dA1 LYS 464 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 1a6dA1 ALA 465 H 0.00 0.40 -0.18 -0.55 8.40 8.08 1a6dA1 ALA 465 HA 0.00 0.03 0.43 -0.75 4.34 4.05 1a6dA1 ALA 465 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1a6dA1 ASP 466 H -0.00 0.57 -0.05 -0.55 8.40 8.37 1a6dA1 ASP 466 HA -0.01 -0.01 0.23 -0.75 4.63 4.09 1a6dA1 ASP 466 HB2 -0.01 0.15 0.12 -0.04 2.71 2.93 1a6dA1 ASP 466 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 1a6dA1 ASP 467 H 0.00 0.59 -0.23 -0.55 8.40 8.21 1a6dA1 ASP 467 HA 0.00 -0.05 0.22 -0.75 4.63 4.05 1a6dA1 ASP 467 HB2 0.01 0.15 0.02 -0.04 2.71 2.85 1a6dA1 ASP 467 HB3 0.02 -0.04 -0.11 -0.04 2.70 2.53 1a6dA1 GLU 468 H 0.00 0.55 -0.21 -0.55 8.60 8.40 1a6dA1 GLU 468 HA 0.01 0.05 0.50 -0.75 4.29 4.09 1a6dA1 GLU 468 HB2 0.01 0.32 0.21 -0.04 2.09 2.59 1a6dA1 GLU 468 HB3 0.01 -0.02 0.06 -0.04 1.99 1.99 1a6dA1 GLU 468 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1a6dA1 GLU 468 HG3 0.01 -0.03 0.06 -0.04 2.34 2.35 1a6dA1 LYS 469 H -0.00 0.49 -0.16 -0.55 8.42 8.19 1a6dA1 LYS 469 HA -0.00 0.07 0.55 -0.75 4.32 4.18 1a6dA1 LYS 469 HB2 -0.01 0.08 0.04 -0.04 1.87 1.93 1a6dA1 LYS 469 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 1a6dA1 LYS 469 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 1a6dA1 LYS 469 HG3 -0.00 0.09 -0.08 -0.04 1.46 1.42 1a6dA1 LYS 469 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.48 1a6dA1 LYS 469 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1a6dA1 LYS 469 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1a6dA1 LYS 469 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1a6dA1 GLY 470 H 0.00 0.21 -0.93 -0.55 8.43 7.17 1a6dA1 GLY 470 HA2 0.01 0.08 0.24 -0.51 4.01 3.82 1a6dA1 GLY 470 HA3 0.00 0.10 0.55 -0.51 4.01 4.15 1a6dA1 ARG 471 H -0.01 0.60 -0.02 -0.55 8.46 8.48 1a6dA1 ARG 471 HA -0.04 0.07 0.52 -0.75 4.34 4.14 1a6dA1 ARG 471 HB2 -0.03 0.06 -0.04 -0.04 1.90 1.85 1a6dA1 ARG 471 HB3 -0.05 -0.17 0.05 -0.04 1.80 1.58 1a6dA1 ARG 471 HG2 -0.03 0.01 -0.10 -0.04 1.67 1.51 1a6dA1 ARG 471 HG3 -0.02 0.14 -0.03 -0.04 1.67 1.71 1a6dA1 ARG 471 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 1a6dA1 ARG 471 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1a6dA1 ILE 472 H -0.00 0.63 0.05 -0.55 8.25 8.37 1a6dA1 ILE 472 HA 0.04 0.08 0.25 -0.75 4.18 3.79 1a6dA1 ILE 472 HB 0.06 -0.02 0.13 -0.04 1.89 2.03 1a6dA1 ILE 472 HG12 0.05 -0.02 0.06 -0.04 1.49 1.53 1a6dA1 ILE 472 HG13 0.03 0.13 0.06 -0.04 1.21 1.39 1a6dA1 ILE 472 HG23 0.22 -0.00 -0.13 -0.04 0.93 0.98 1a6dA1 ILE 472 HD13 0.05 0.01 0.05 -0.04 0.88 0.95 1a6dA1 SER 473 H -0.14 0.08 -0.35 -0.55 8.46 7.51 1a6dA1 SER 473 HA -0.11 0.19 0.70 -0.75 4.49 4.52 1a6dA1 SER 473 HB2 -0.96 -0.31 0.18 -0.04 3.95 2.83 1a6dA1 SER 473 HB3 -1.74 0.09 0.05 -0.04 3.93 2.29 1a6dA1 VAL 474 H -0.06 0.64 -0.25 -0.55 8.24 8.02 1a6dA1 VAL 474 HA -0.07 0.04 0.73 -0.75 4.13 4.07 1a6dA1 VAL 474 HB -0.03 0.16 0.09 -0.04 2.12 2.30 1a6dA1 VAL 474 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 1a6dA1 VAL 474 HG23 -0.07 -0.05 -0.15 -0.04 0.95 0.64 1a6dA1 GLY 475 H -0.02 0.48 0.38 -0.55 8.43 8.72 1a6dA1 GLY 475 HA2 0.03 0.22 0.71 -0.51 4.01 4.45 1a6dA1 GLY 475 HA3 0.04 -0.02 0.27 -0.51 4.01 3.78 1a6dA1 VAL 476 H 0.02 0.67 0.30 -0.55 8.24 8.68 1a6dA1 VAL 476 HA 0.00 0.09 0.61 -0.75 4.13 4.09 1a6dA1 VAL 476 HB 0.01 -0.07 0.15 -0.04 2.12 2.18 1a6dA1 VAL 476 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1a6dA1 VAL 476 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1a6dA1 ASP 477 H -0.00 0.58 0.40 -0.55 8.40 8.83 1a6dA1 ASP 477 HA 0.01 0.11 0.99 -0.75 4.63 4.99 1a6dA1 ASP 477 HB2 -0.01 -0.00 -0.32 -0.04 2.71 2.34 1a6dA1 ASP 477 HB3 -0.01 0.14 -0.30 -0.04 2.70 2.49 1a6dA1 LEU 478 H 0.01 0.22 0.06 -0.55 8.37 8.11 1a6dA1 LEU 478 HA 0.00 0.13 0.33 -0.75 4.35 4.06 1a6dA1 LEU 478 HB2 0.00 0.06 -0.02 -0.04 1.64 1.65 1a6dA1 LEU 478 HB3 0.01 0.12 0.08 -0.04 1.64 1.81 1a6dA1 LEU 478 HG 0.01 -0.17 0.18 -0.04 1.64 1.61 1a6dA1 LEU 478 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1a6dA1 LEU 478 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1a6dA1 ASP 479 H 0.00 0.02 -0.12 -0.55 8.40 7.76 1a6dA1 ASP 479 HA 0.00 0.14 0.34 -0.75 4.63 4.36 1a6dA1 ASP 479 HB2 -0.00 -0.14 0.07 -0.04 2.71 2.60 1a6dA1 ASP 479 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 1a6dA1 ASN 480 H -0.00 -0.01 -0.19 -0.55 8.53 7.79 1a6dA1 ASN 480 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.93 1a6dA1 ASN 480 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.61 1a6dA1 ASN 480 HA -0.01 0.05 0.28 -0.75 4.76 4.33 1a6dA1 ASN 480 HB2 -0.01 0.06 -0.16 -0.04 2.88 2.74 1a6dA1 ASN 480 HB3 -0.01 0.05 0.03 -0.04 2.79 2.82 1a6dA1 ASN 481 H -0.00 -0.08 -1.50 -0.55 8.53 6.40 1a6dA1 ASN 481 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 1a6dA1 ASN 481 HD22 0.00 0.28 0.11 -0.04 7.74 8.09 1a6dA1 ASN 481 HA -0.00 0.06 0.29 -0.75 4.76 4.36 1a6dA1 ASN 481 HB2 -0.00 0.10 -0.16 -0.04 2.88 2.78 1a6dA1 ASN 481 HB3 -0.00 0.00 0.23 -0.04 2.79 2.98 1a6dA1 GLY 482 H -0.00 0.66 -0.00 -0.55 8.43 8.54 1a6dA1 GLY 482 HA2 -0.00 -0.06 0.22 -0.51 4.01 3.66 1a6dA1 GLY 482 HA3 -0.00 0.16 0.76 -0.51 4.01 4.41 1a6dA1 VAL 483 H -0.01 0.17 0.08 -0.55 8.24 7.93 1a6dA1 VAL 483 HA -0.00 0.12 0.78 -0.75 4.13 4.28 1a6dA1 VAL 483 HB -0.01 0.04 0.01 -0.04 2.12 2.12 1a6dA1 VAL 483 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1a6dA1 VAL 483 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 1a6dA1 GLY 484 H -0.02 0.67 0.28 -0.55 8.43 8.81 1a6dA1 GLY 484 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 1a6dA1 GLY 484 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 1a6dA1 ASP 485 H -0.06 0.19 0.10 -0.55 8.40 8.09 1a6dA1 ASP 485 HA -0.13 0.17 0.56 -0.75 4.63 4.47 1a6dA1 ASP 485 HB2 -0.11 0.10 0.05 -0.04 2.71 2.72 1a6dA1 ASP 485 HB3 -0.10 0.01 0.16 -0.04 2.70 2.73 1a6dA1 MET 486 H -0.15 0.77 0.41 -0.55 8.47 8.95 1a6dA1 MET 486 HA -0.01 0.04 0.38 -0.75 4.52 4.17 1a6dA1 MET 486 HB2 0.03 0.11 0.16 -0.04 2.15 2.41 1a6dA1 MET 486 HB3 0.19 0.01 0.12 -0.04 2.03 2.31 1a6dA1 MET 486 HG2 0.01 0.06 0.13 -0.04 2.63 2.79 1a6dA1 MET 486 HG3 0.11 0.18 -0.20 -0.04 2.56 2.61 1a6dA1 MET 486 HE3 -0.00 -0.01 -0.51 -0.04 2.10 1.53 1a6dA1 LYS 487 H -0.51 0.12 -0.14 -0.55 8.42 7.34 1a6dA1 LYS 487 HA -0.81 0.12 0.35 -0.75 4.32 3.22 1a6dA1 LYS 487 HB2 -1.24 0.03 0.07 -0.04 1.87 0.68 1a6dA1 LYS 487 HB3 -0.47 -0.08 0.03 -0.04 1.79 1.23 1a6dA1 LYS 487 HG2 -0.23 0.01 -0.07 -0.04 1.46 1.13 1a6dA1 LYS 487 HG3 -0.17 0.05 -0.37 -0.04 1.46 0.94 1a6dA1 LYS 487 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1a6dA1 LYS 487 HD3 -0.26 0.00 -0.01 -0.04 1.68 1.37 1a6dA1 LYS 487 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1a6dA1 LYS 487 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 1a6dA1 ALA 488 H -0.17 0.08 -0.36 -0.55 8.40 7.41 1a6dA1 ALA 488 HA -0.04 0.14 0.46 -0.75 4.34 4.15 1a6dA1 ALA 488 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1a6dA1 LYS 489 H -0.04 0.28 -0.05 -0.55 8.42 8.06 1a6dA1 LYS 489 HA 0.01 0.12 0.53 -0.75 4.32 4.22 1a6dA1 LYS 489 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1a6dA1 LYS 489 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 1a6dA1 LYS 489 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1a6dA1 LYS 489 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 1a6dA1 LYS 489 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 1a6dA1 LYS 489 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1a6dA1 LYS 489 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1a6dA1 LYS 489 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1a6dA1 GLY 490 H 0.05 0.23 -0.67 -0.55 8.43 7.49 1a6dA1 GLY 490 HA2 0.17 0.06 0.17 -0.51 4.01 3.90 1a6dA1 GLY 490 HA3 0.07 0.05 0.27 -0.51 4.01 3.89 1a6dA1 VAL 491 H 0.14 0.19 -0.14 -0.55 8.24 7.87 1a6dA1 VAL 491 HA 0.08 0.18 0.65 -0.75 4.13 4.29 1a6dA1 VAL 491 HB 0.08 -0.03 0.08 -0.04 2.12 2.21 1a6dA1 VAL 491 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1a6dA1 VAL 491 HG23 0.13 -0.07 0.06 -0.04 0.95 1.03 1a6dA1 VAL 492 H 0.05 0.37 0.25 -0.55 8.24 8.35 1a6dA1 VAL 492 HA 0.15 0.13 1.07 -0.75 4.13 4.73 1a6dA1 VAL 492 HB -0.12 0.03 -0.06 -0.04 2.12 1.94 1a6dA1 VAL 492 HG13 0.02 -0.01 -0.43 -0.04 0.97 0.52 1a6dA1 VAL 492 HG23 -0.23 0.04 -0.19 -0.04 0.95 0.53 1a6dA1 ASP 493 H 0.07 0.75 0.22 -0.55 8.40 8.90 1a6dA1 ASP 493 HA 0.02 0.17 0.85 -0.75 4.63 4.91 1a6dA1 ASP 493 HB2 0.03 -0.01 -0.08 -0.04 2.71 2.61 1a6dA1 ASP 493 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 1a6dA1 PRO 494 HA 0.04 0.19 0.57 -0.51 4.44 4.72 1a6dA1 PRO 494 HB2 0.01 -0.07 0.06 -0.04 2.28 2.25 1a6dA1 PRO 494 HB3 0.00 0.15 0.14 -0.04 2.02 2.27 1a6dA1 PRO 494 HG2 0.01 -0.10 0.05 -0.04 2.03 1.95 1a6dA1 PRO 494 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1a6dA1 PRO 494 HD2 0.01 0.04 0.23 -0.04 3.68 3.93 1a6dA1 PRO 494 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 1a6dA1 LEU 495 H 0.01 0.33 0.17 -0.55 8.37 8.33 1a6dA1 LEU 495 HA -0.03 0.13 0.42 -0.75 4.35 4.11 1a6dA1 LEU 495 HB2 -0.05 0.11 -0.11 -0.04 1.64 1.55 1a6dA1 LEU 495 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.61 1a6dA1 LEU 495 HG -0.05 -0.05 -0.19 -0.04 1.64 1.30 1a6dA1 LEU 495 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 1a6dA1 LEU 495 HD23 -0.07 0.03 -0.08 -0.04 0.89 0.74 1a6dA1 ARG 496 H 0.00 0.18 0.05 -0.55 8.46 8.15 1a6dA1 ARG 496 HA -0.01 0.07 0.35 -0.75 4.34 4.00 1a6dA1 ARG 496 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 1a6dA1 ARG 496 HB3 0.06 0.00 0.04 -0.04 1.80 1.85 1a6dA1 ARG 496 HG2 0.13 0.06 -0.04 -0.04 1.67 1.78 1a6dA1 ARG 496 HG3 0.21 -0.03 0.05 -0.04 1.67 1.86 1a6dA1 ARG 496 HD2 0.08 0.02 0.01 -0.04 3.22 3.30 1a6dA1 ARG 496 HD3 0.05 0.02 0.04 -0.04 3.22 3.29 1a6dA1 VAL 497 H 0.03 0.05 -0.42 -0.55 8.24 7.35 1a6dA1 VAL 497 HA 0.08 0.26 0.49 -0.75 4.13 4.20 1a6dA1 VAL 497 HB 0.02 0.04 0.03 -0.04 2.12 2.16 1a6dA1 VAL 497 HG13 0.02 0.02 0.06 -0.04 0.97 1.03 1a6dA1 VAL 497 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1a6dA1 LYS 498 H 0.01 0.38 -0.27 -0.55 8.42 7.99 1a6dA1 LYS 498 HA 0.01 0.00 0.40 -0.75 4.32 3.98 1a6dA1 LYS 498 HB2 -0.02 0.27 0.22 -0.04 1.87 2.30 1a6dA1 LYS 498 HB3 -0.02 -0.01 -0.14 -0.04 1.79 1.59 1a6dA1 LYS 498 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1a6dA1 LYS 498 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.38 1a6dA1 LYS 498 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1a6dA1 LYS 498 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1a6dA1 LYS 498 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1a6dA1 LYS 498 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 1a6dA1 THR 499 H -0.05 0.51 -0.03 -0.55 8.28 8.16 1a6dA1 THR 499 HA -0.06 0.05 0.47 -0.75 4.39 4.09 1a6dA1 THR 499 HB -0.22 0.00 -0.01 -0.04 4.32 4.05 1a6dA1 THR 499 HG23 -0.08 0.02 -0.01 -0.04 1.22 1.10 1a6dA1 HIS 500 H -0.06 0.51 -0.23 -0.55 8.41 8.09 1a6dA1 HIS 500 HA 0.01 0.02 0.48 -0.75 4.63 4.39 1a6dA1 HIS 500 HB2 0.00 0.25 0.01 -0.04 3.26 3.48 1a6dA1 HIS 500 HB3 0.00 -0.11 -0.15 -0.04 3.20 2.91 1a6dA1 HIS 500 HD2 -0.00 0.09 -0.02 -0.04 6.97 6.99 1a6dA1 HIS 500 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 1a6dA1 ALA 501 H 0.06 0.41 -0.28 -0.55 8.40 8.03 1a6dA1 ALA 501 HA 0.05 0.01 0.51 -0.75 4.34 4.15 1a6dA1 ALA 501 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1a6dA1 LEU 502 H 0.02 0.49 -0.21 -0.55 8.37 8.12 1a6dA1 LEU 502 HA 0.04 0.04 0.36 -0.75 4.35 4.04 1a6dA1 LEU 502 HB2 0.02 0.12 0.14 -0.04 1.64 1.89 1a6dA1 LEU 502 HB3 0.11 -0.04 -0.05 -0.04 1.64 1.61 1a6dA1 LEU 502 HG 0.02 0.21 0.02 -0.04 1.64 1.84 1a6dA1 LEU 502 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 1a6dA1 LEU 502 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1a6dA1 GLU 503 H 0.02 0.66 -0.01 -0.55 8.60 8.72 1a6dA1 GLU 503 HA 0.05 0.02 0.43 -0.75 4.29 4.03 1a6dA1 GLU 503 HB2 -0.00 0.10 0.11 -0.04 2.09 2.26 1a6dA1 GLU 503 HB3 0.09 -0.00 0.12 -0.04 1.99 2.16 1a6dA1 GLU 503 HG2 0.07 0.01 -0.04 -0.04 2.34 2.33 1a6dA1 GLU 503 HG3 0.07 -0.03 -0.17 -0.04 2.34 2.17 1a6dA1 SER 504 H 0.08 0.65 -0.19 -0.55 8.46 8.46 1a6dA1 SER 504 HA 0.05 -0.01 0.35 -0.75 4.49 4.13 1a6dA1 SER 504 HB2 0.04 0.08 0.17 -0.04 3.95 4.20 1a6dA1 SER 504 HB3 0.03 -0.05 -0.03 -0.04 3.93 3.84 1a6dA1 ALA 505 H 0.04 0.45 -0.22 -0.55 8.40 8.13 1a6dA1 ALA 505 HA 0.03 0.00 0.38 -0.75 4.34 3.99 1a6dA1 ALA 505 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 1a6dA1 VAL 506 H 0.07 0.50 -0.28 -0.55 8.24 7.98 1a6dA1 VAL 506 HA 0.14 0.02 0.54 -0.75 4.13 4.07 1a6dA1 VAL 506 HB 0.09 0.10 0.14 -0.04 2.12 2.42 1a6dA1 VAL 506 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 1a6dA1 VAL 506 HG23 0.22 0.02 -0.01 -0.04 0.95 1.13 1a6dA1 GLU 507 H 0.07 0.70 0.02 -0.55 8.60 8.84 1a6dA1 GLU 507 HA 0.06 0.00 0.39 -0.75 4.29 3.99 1a6dA1 GLU 507 HB2 0.05 0.10 0.16 -0.04 2.09 2.35 1a6dA1 GLU 507 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.94 1a6dA1 GLU 507 HG2 0.04 -0.05 0.02 -0.04 2.34 2.32 1a6dA1 GLU 507 HG3 0.05 0.17 0.08 -0.04 2.34 2.60 1a6dA1 VAL 508 H 0.05 0.66 -0.12 -0.55 8.24 8.29 1a6dA1 VAL 508 HA 0.04 0.02 0.49 -0.75 4.13 3.93 1a6dA1 VAL 508 HB 0.04 0.09 0.06 -0.04 2.12 2.27 1a6dA1 VAL 508 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1a6dA1 VAL 508 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1a6dA1 ALA 509 H 0.07 0.55 -0.15 -0.55 8.40 8.33 1a6dA1 ALA 509 HA 0.07 0.01 0.45 -0.75 4.34 4.11 1a6dA1 ALA 509 HB3 0.15 0.02 0.11 -0.04 1.41 1.65 1a6dA1 THR 510 H 0.11 0.61 -0.21 -0.55 8.28 8.24 1a6dA1 THR 510 HA 0.06 -0.00 0.44 -0.75 4.39 4.13 1a6dA1 THR 510 HB 0.06 0.14 0.11 -0.04 4.32 4.59 1a6dA1 THR 510 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1a6dA1 MET 511 H 0.05 0.47 -0.15 -0.55 8.47 8.29 1a6dA1 MET 511 HA 0.03 0.00 0.35 -0.75 4.52 4.15 1a6dA1 MET 511 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 1a6dA1 MET 511 HB3 0.03 0.12 0.18 -0.04 2.03 2.32 1a6dA1 MET 511 HG2 0.03 -0.01 -0.28 -0.04 2.63 2.33 1a6dA1 MET 511 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.48 1a6dA1 MET 511 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.06 1a6dA1 ILE 512 H 0.04 0.47 -0.27 -0.55 8.25 7.94 1a6dA1 ILE 512 HA 0.03 0.02 0.50 -0.75 4.18 3.98 1a6dA1 ILE 512 HB 0.04 0.13 0.12 -0.04 1.89 2.13 1a6dA1 ILE 512 HG12 0.04 -0.08 0.00 -0.04 1.49 1.41 1a6dA1 ILE 512 HG13 0.03 0.04 0.02 -0.04 1.21 1.27 1a6dA1 ILE 512 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 1a6dA1 ILE 512 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1a6dA1 LEU 513 H 0.03 0.52 -0.13 -0.55 8.37 8.25 1a6dA1 LEU 513 HA 0.00 0.01 0.38 -0.75 4.35 3.99 1a6dA1 LEU 513 HB2 0.03 0.33 0.19 -0.04 1.64 2.15 1a6dA1 LEU 513 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1a6dA1 LEU 513 HG -0.06 -0.07 0.01 -0.04 1.64 1.47 1a6dA1 LEU 513 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1a6dA1 LEU 513 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.65 1a6dA1 ARG 514 H 0.01 0.43 -0.39 -0.55 8.46 7.96 1a6dA1 ARG 514 HA -0.02 -0.00 0.46 -0.75 4.34 4.02 1a6dA1 ARG 514 HB2 0.01 0.16 0.02 -0.04 1.90 2.05 1a6dA1 ARG 514 HB3 0.01 -0.11 0.04 -0.04 1.80 1.70 1a6dA1 ARG 514 HG2 0.01 -0.12 -0.08 -0.04 1.67 1.43 1a6dA1 ARG 514 HG3 0.01 0.45 0.05 -0.04 1.67 2.15 1a6dA1 ARG 514 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.06 1a6dA1 ARG 514 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 1a6dA1 ILE 515 H 0.00 0.36 -0.39 -0.55 8.25 7.67 1a6dA1 ILE 515 HA 0.00 -0.00 0.56 -0.75 4.18 3.99 1a6dA1 ILE 515 HB 0.01 0.13 0.10 -0.04 1.89 2.08 1a6dA1 ILE 515 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1a6dA1 ILE 515 HG13 0.01 0.16 0.10 -0.04 1.21 1.45 1a6dA1 ILE 515 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.69 1a6dA1 ILE 515 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 1a6dA1 ASP 516 H -0.00 0.16 0.23 -0.55 8.40 8.23 1a6dA1 ASP 516 HA -0.01 0.28 0.91 -0.75 4.63 5.05 1a6dA1 ASP 516 HB2 -0.01 -0.14 0.23 -0.04 2.71 2.74 1a6dA1 ASP 516 HB3 -0.02 0.12 -0.02 -0.04 2.70 2.73 1a6dA1 ASP 517 H 0.00 0.20 0.00 -0.55 8.40 8.06 1a6dA1 ASP 517 HA 0.00 0.38 0.96 -0.75 4.63 5.21 1a6dA1 ASP 517 HB2 0.00 -0.03 -0.41 -0.04 2.71 2.23 1a6dA1 ASP 517 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 1a6dA1 VAL 518 H 0.00 0.67 0.30 -0.55 8.24 8.65 1a6dA1 VAL 518 HA -0.01 0.18 0.93 -0.75 4.13 4.48 1a6dA1 VAL 518 HB -0.01 0.04 0.12 -0.04 2.12 2.22 1a6dA1 VAL 518 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1a6dA1 VAL 518 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1a6dA1 ILE 519 H -0.01 0.26 -0.00 -0.55 8.25 7.95 1a6dA1 ILE 519 HA -0.01 0.24 0.70 -0.75 4.18 4.36 1a6dA1 ILE 519 HB -0.01 0.02 0.06 -0.04 1.89 1.92 1a6dA1 ILE 519 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.36 1a6dA1 ILE 519 HG13 -0.00 -0.11 -0.38 -0.04 1.21 0.68 1a6dA1 ILE 519 HG23 -0.00 0.02 0.03 -0.04 0.93 0.94 1a6dA1 ILE 519 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80