============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 13 0.840 64.585 54.851 4.845 -99.200 -91.000 PHE 18 1.000 64.688 48.956 3.026 -99.200 -91.000 HIS 23 0.900 55.019 40.627 -8.697 -99.200 -91.000 TYR 24 0.840 53.196 42.574 -5.325 -99.200 -91.000 PHE 32 1.000 53.705 54.775 5.918 -99.200 -91.000 HIS 35 0.900 59.655 40.310 6.830 -99.200 -91.000 HIS 56 0.900 47.601 35.252 33.605 -99.200 -91.000 HIS 57 0.900 44.728 28.400 32.091 -99.200 -91.000 TYR 68 0.840 48.344 34.295 6.245 -99.200 -91.000 PHE 70 1.000 50.266 42.035 14.058 -99.200 -91.000 PHE 71 1.000 45.806 35.348 15.680 -99.200 -91.000 TYR 77 0.840 58.745 37.134 17.426 -99.200 -91.000 PHE 95 1.000 42.915 31.075 12.796 -99.200 -91.000 TYR 101 0.840 36.238 48.716 5.386 -99.200 -91.000 TYR 149 0.840 28.699 35.146 23.995 -99.200 -91.000 TYR 170 0.840 38.898 50.811 22.057 -99.200 -91.000 PHE 174 1.000 48.982 44.906 25.715 -99.200 -91.000 PHE 177 1.000 55.535 49.545 13.286 -99.200 -91.000 PHE 183 1.000 43.614 51.260 0.419 -99.200 -91.000 TYR 187 0.840 54.322 41.520 8.786 -99.200 -91.000 TYR 191 0.840 43.960 48.267 -4.373 -99.200 -91.000 TYR 194 0.840 46.506 41.347 -8.219 -99.200 -91.000 PHE 195 1.000 50.189 46.157 -4.780 -99.200 -91.000 HIS 200 0.900 60.546 44.879 2.261 -99.200 -91.000 TYR 212 0.840 46.333 45.456 -9.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6nA1 SER 4 HA -0.06 -0.04 0.18 -0.75 4.49 3.82 1d6nA1 SER 4 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 1d6nA1 SER 4 HB3 -0.04 0.02 0.01 -0.04 3.93 3.87 1d6nA1 PRO 5 HA -0.04 0.05 0.37 -0.51 4.44 4.32 1d6nA1 PRO 5 HB2 -0.02 0.05 -0.12 -0.04 2.28 2.15 1d6nA1 PRO 5 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 1d6nA1 PRO 5 HG2 -0.03 0.09 -0.03 -0.04 2.03 2.01 1d6nA1 PRO 5 HG3 -0.03 -0.02 0.01 -0.04 2.03 1.95 1d6nA1 PRO 5 HD2 -0.04 0.04 0.15 -0.04 3.68 3.79 1d6nA1 PRO 5 HD3 -0.04 0.12 0.10 -0.04 3.65 3.78 1d6nA1 GLY 6 H -0.05 -0.04 -0.24 -0.55 8.43 7.55 1d6nA1 GLY 6 HA2 -0.08 -0.10 0.24 -0.51 4.01 3.56 1d6nA1 GLY 6 HA3 -0.12 0.27 0.30 -0.51 4.01 3.95 1d6nA1 VAL 7 H -0.22 0.06 0.18 -0.55 8.24 7.71 1d6nA1 VAL 7 HA -0.05 -0.09 0.36 -0.75 4.13 3.59 1d6nA1 VAL 7 HB -0.62 0.01 0.17 -0.04 2.12 1.64 1d6nA1 VAL 7 HG13 0.22 -0.03 -0.04 -0.04 0.97 1.08 1d6nA1 VAL 7 HG23 -0.38 0.02 0.16 -0.04 0.95 0.70 1d6nA1 VAL 8 H -0.01 -0.02 0.16 -0.55 8.24 7.83 1d6nA1 VAL 8 HA 0.04 0.07 0.80 -0.75 4.13 4.29 1d6nA1 VAL 8 HB -0.00 -0.01 -0.03 -0.04 2.12 2.04 1d6nA1 VAL 8 HG13 -0.01 0.16 -0.10 -0.04 0.97 0.97 1d6nA1 VAL 8 HG23 -0.02 -0.04 0.02 -0.04 0.95 0.87 1d6nA1 ILE 9 H -0.00 0.40 0.19 -0.55 8.25 8.28 1d6nA1 ILE 9 HA -0.07 0.11 0.99 -0.75 4.18 4.46 1d6nA1 ILE 9 HB -0.14 0.06 0.11 -0.04 1.89 1.88 1d6nA1 ILE 9 HG12 -0.14 0.03 -0.13 -0.04 1.49 1.21 1d6nA1 ILE 9 HG13 -0.11 0.02 -0.25 -0.04 1.21 0.83 1d6nA1 ILE 9 HG23 -0.26 0.01 -0.29 -0.04 0.93 0.36 1d6nA1 ILE 9 HD13 -0.62 -0.02 -0.11 -0.04 0.88 0.10 1d6nA1 SER 10 H -0.06 0.07 0.07 -0.55 8.46 8.00 1d6nA1 SER 10 HA -0.02 0.16 0.40 -0.75 4.49 4.28 1d6nA1 SER 10 HB2 -0.04 0.03 0.19 -0.04 3.95 4.09 1d6nA1 SER 10 HB3 -0.03 -0.49 0.30 -0.04 3.93 3.68 1d6nA1 ASP 11 H -0.02 -0.08 0.17 -0.55 8.40 7.92 1d6nA1 ASP 11 HA 0.02 0.26 0.80 -0.75 4.63 4.95 1d6nA1 ASP 11 HB2 0.00 -0.08 0.06 -0.04 2.71 2.65 1d6nA1 ASP 11 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1d6nA1 ASP 12 H -0.02 0.05 0.17 -0.55 8.40 8.05 1d6nA1 ASP 12 HA -0.01 0.14 0.36 -0.75 4.63 4.37 1d6nA1 ASP 12 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.66 1d6nA1 ASP 12 HB3 -0.02 0.05 0.14 -0.04 2.70 2.83 1d6nA1 GLU 13 H -0.04 -0.15 -1.10 -0.55 8.60 6.76 1d6nA1 GLU 13 HA -0.10 0.05 0.30 -0.75 4.29 3.78 1d6nA1 GLU 13 HB2 -0.14 -0.11 -0.09 -0.04 2.09 1.72 1d6nA1 GLU 13 HB3 -0.09 0.10 -0.04 -0.04 1.99 1.92 1d6nA1 GLU 13 HG2 -0.40 0.03 -0.08 -0.04 2.34 1.85 1d6nA1 GLU 13 HG3 -0.19 -0.22 -0.24 -0.04 2.34 1.66 1d6nA1 PRO 14 HA -0.04 0.08 0.44 -0.51 4.44 4.41 1d6nA1 PRO 14 HB2 -0.09 -0.04 0.07 -0.04 2.28 2.17 1d6nA1 PRO 14 HB3 -0.07 0.01 0.11 -0.04 2.02 2.04 1d6nA1 PRO 14 HG2 -0.30 0.31 -0.00 -0.04 2.03 1.99 1d6nA1 PRO 14 HG3 -0.16 -0.05 0.07 -0.04 2.03 1.85 1d6nA1 PRO 14 HD2 -0.17 -0.01 0.18 -0.04 3.68 3.63 1d6nA1 PRO 14 HD3 -0.10 0.18 0.20 -0.04 3.65 3.88 1d6nA1 GLY 15 H -0.16 -0.07 -0.46 -0.55 8.43 7.20 1d6nA1 GLY 15 HA2 -0.13 0.06 0.35 -0.51 4.01 3.78 1d6nA1 GLY 15 HA3 0.02 -0.03 0.18 -0.51 4.01 3.66 1d6nA1 TYR 16 H -0.00 0.32 0.35 -0.55 8.29 8.40 1d6nA1 TYR 16 HA -0.03 0.18 0.83 -0.75 4.56 4.79 1d6nA1 TYR 16 HB2 -0.34 -0.01 -0.06 -0.04 3.06 2.60 1d6nA1 TYR 16 HB3 -0.10 0.00 -0.05 -0.04 2.98 2.79 1d6nA1 TYR 16 HD2 -0.05 -0.02 -0.05 -0.04 7.15 6.99 1d6nA1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1d6nA1 ASP 17 H 0.19 0.16 0.14 -0.55 8.40 8.34 1d6nA1 ASP 17 HA 0.05 0.12 0.53 -0.75 4.63 4.58 1d6nA1 ASP 17 HB2 0.11 -0.06 0.14 -0.04 2.71 2.86 1d6nA1 ASP 17 HB3 0.07 0.02 0.12 -0.04 2.70 2.86 1d6nA1 LEU 18 H 0.04 0.26 0.22 -0.55 8.37 8.33 1d6nA1 LEU 18 HA 0.05 0.05 0.29 -0.75 4.35 3.99 1d6nA1 LEU 18 HB2 0.05 0.06 -0.03 -0.04 1.64 1.68 1d6nA1 LEU 18 HB3 0.06 0.01 0.07 -0.04 1.64 1.73 1d6nA1 LEU 18 HG 0.00 -0.09 0.01 -0.04 1.64 1.52 1d6nA1 LEU 18 HD13 0.02 0.05 -0.00 -0.04 0.93 0.96 1d6nA1 LEU 18 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1d6nA1 ASP 19 H 0.09 -0.02 -0.61 -0.55 8.40 7.30 1d6nA1 ASP 19 HA 0.09 0.23 0.64 -0.75 4.63 4.83 1d6nA1 ASP 19 HB2 0.06 -0.05 0.04 -0.04 2.71 2.71 1d6nA1 ASP 19 HB3 0.06 0.02 -0.05 -0.04 2.70 2.70 1d6nA1 LEU 20 H 0.18 0.45 -0.22 -0.55 8.37 8.24 1d6nA1 LEU 20 HA 0.06 0.12 0.61 -0.75 4.35 4.39 1d6nA1 LEU 20 HB2 0.29 0.15 0.07 -0.04 1.64 2.12 1d6nA1 LEU 20 HB3 0.17 -0.02 0.08 -0.04 1.64 1.83 1d6nA1 LEU 20 HG 0.10 -0.07 -0.02 -0.04 1.64 1.61 1d6nA1 LEU 20 HD13 0.13 -0.02 0.04 -0.04 0.93 1.05 1d6nA1 LEU 20 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 1d6nA1 PHE 21 H 0.29 0.27 -0.54 -0.55 8.34 7.80 1d6nA1 PHE 21 HA 0.00 0.15 0.68 -0.75 4.62 4.70 1d6nA1 PHE 21 HB2 0.03 0.04 -0.15 -0.04 3.15 3.03 1d6nA1 PHE 21 HB3 0.06 -0.11 -0.03 -0.04 3.06 2.94 1d6nA1 PHE 21 HD2 -0.24 -0.17 -0.44 -0.04 7.28 6.39 1d6nA1 PHE 21 HE2 -0.30 -0.06 -0.07 -0.04 7.38 6.91 1d6nA1 PHE 21 HZ -0.34 0.01 -0.06 -0.04 7.32 6.90 1d6nA1 CYS 22 H 0.30 0.10 0.05 -0.55 8.50 8.40 1d6nA1 CYS 22 HA 0.12 0.25 0.86 -0.75 4.58 5.05 1d6nA1 CYS 22 HB2 0.09 -0.02 0.09 -0.04 2.97 3.08 1d6nA1 CYS 22 HB3 0.10 -0.05 0.18 -0.04 2.97 3.15 1d6nA1 ILE 23 H 0.13 0.44 0.07 -0.55 8.25 8.33 1d6nA1 ILE 23 HA -0.00 0.08 0.92 -0.75 4.18 4.42 1d6nA1 ILE 23 HB 0.08 0.12 -0.06 -0.04 1.89 1.99 1d6nA1 ILE 23 HG12 0.11 -0.12 0.03 -0.04 1.49 1.47 1d6nA1 ILE 23 HG13 0.19 -0.03 -0.13 -0.04 1.21 1.20 1d6nA1 ILE 23 HG23 0.23 -0.05 -0.07 -0.04 0.93 1.00 1d6nA1 ILE 23 HD13 0.09 0.03 0.06 -0.04 0.88 1.01 1d6nA1 PRO 24 HA 0.06 -0.00 0.35 -0.51 4.44 4.34 1d6nA1 PRO 24 HB2 -0.08 -0.07 -0.02 -0.04 2.28 2.07 1d6nA1 PRO 24 HB3 0.11 -0.00 0.10 -0.04 2.02 2.18 1d6nA1 PRO 24 HG2 -0.28 0.18 0.18 -0.04 2.03 2.06 1d6nA1 PRO 24 HG3 -0.08 0.06 0.16 -0.04 2.03 2.13 1d6nA1 PRO 24 HD2 -0.06 0.10 0.18 -0.04 3.68 3.85 1d6nA1 PRO 24 HD3 -0.09 0.17 0.30 -0.04 3.65 3.98 1d6nA1 ASN 25 H 0.09 0.10 0.15 -0.55 8.53 8.32 1d6nA1 ASN 25 HA 0.11 0.18 0.44 -0.75 4.76 4.73 1d6nA1 ASN 25 HB2 0.01 -0.05 0.24 -0.04 2.88 3.04 1d6nA1 ASN 25 HB3 0.06 0.03 0.10 -0.04 2.79 2.94 1d6nA1 ASN 25 HD21 0.02 0.05 0.03 -0.04 7.03 7.10 1d6nA1 ASN 25 HD22 0.01 -0.05 0.08 -0.04 7.74 7.74 1d6nA1 HIS 26 H 0.18 0.13 0.08 -0.55 8.41 8.25 1d6nA1 HIS 26 HA 0.11 0.08 0.39 -0.75 4.63 4.44 1d6nA1 HIS 26 HB2 0.18 0.07 0.01 -0.04 3.26 3.48 1d6nA1 HIS 26 HB3 0.13 0.05 0.13 -0.04 3.20 3.47 1d6nA1 HIS 26 HD2 0.22 0.07 0.01 -0.04 6.97 7.23 1d6nA1 HIS 26 HE1 -0.21 0.04 0.02 -0.04 7.75 7.56 1d6nA1 TYR 27 H 0.58 -0.03 -0.73 -0.55 8.29 7.56 1d6nA1 TYR 27 HA -0.03 0.02 0.31 -0.75 4.56 4.11 1d6nA1 TYR 27 HB2 -0.03 0.03 -0.11 -0.04 3.06 2.91 1d6nA1 TYR 27 HB3 -0.20 0.03 0.08 -0.04 2.98 2.86 1d6nA1 TYR 27 HD2 -0.76 -0.02 -0.11 -0.04 7.15 6.22 1d6nA1 TYR 27 HE2 -0.19 -0.06 -0.00 -0.04 6.85 6.55 1d6nA1 ALA 28 H 0.15 0.46 -0.85 -0.55 8.40 7.63 1d6nA1 ALA 28 HA 0.06 0.09 0.51 -0.75 4.34 4.25 1d6nA1 ALA 28 HB3 0.07 -0.04 0.21 -0.04 1.41 1.61 1d6nA1 GLU 29 H 0.04 0.14 0.13 -0.55 8.60 8.37 1d6nA1 GLU 29 HA 0.01 0.08 0.36 -0.75 4.29 3.98 1d6nA1 GLU 29 HB2 0.00 -0.00 -0.05 -0.04 2.09 2.00 1d6nA1 GLU 29 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1d6nA1 GLU 29 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1d6nA1 GLU 29 HG3 0.04 -0.01 0.14 -0.04 2.34 2.47 1d6nA1 ASP 30 H 0.01 0.11 -0.93 -0.55 8.40 7.04 1d6nA1 ASP 30 HA 0.01 -0.16 0.56 -0.75 4.63 4.28 1d6nA1 ASP 30 HB2 0.00 0.07 -0.05 -0.04 2.71 2.69 1d6nA1 ASP 30 HB3 0.48 -0.05 0.08 -0.04 2.70 3.17 1d6nA1 LEU 31 H -0.05 1.00 0.00 -0.55 8.37 8.77 1d6nA1 LEU 31 HA -0.11 -0.02 1.11 -0.75 4.35 4.58 1d6nA1 LEU 31 HB2 -0.07 0.01 0.04 -0.04 1.64 1.58 1d6nA1 LEU 31 HB3 -0.12 0.01 0.10 -0.04 1.64 1.59 1d6nA1 LEU 31 HG -0.24 0.13 -0.05 -0.04 1.64 1.44 1d6nA1 LEU 31 HD13 -0.14 -0.05 0.01 -0.04 0.93 0.70 1d6nA1 LEU 31 HD23 -0.73 -0.00 -0.24 -0.04 0.89 -0.13 1d6nA1 GLU 32 H -0.07 0.39 0.05 -0.55 8.60 8.42 1d6nA1 GLU 32 HA -0.03 0.09 0.61 -0.75 4.29 4.20 1d6nA1 GLU 32 HB2 -0.05 0.02 -0.26 -0.04 2.09 1.75 1d6nA1 GLU 32 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 1d6nA1 GLU 32 HG2 -0.03 0.05 -0.07 -0.04 2.34 2.24 1d6nA1 GLU 32 HG3 -0.02 0.04 -0.09 -0.04 2.34 2.23 1d6nA1 ARG 33 H -0.05 0.22 0.17 -0.55 8.46 8.24 1d6nA1 ARG 33 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1d6nA1 ARG 33 HB2 -0.01 -0.05 -0.29 -0.04 1.90 1.51 1d6nA1 ARG 33 HB3 -0.00 0.13 -0.13 -0.04 1.80 1.76 1d6nA1 ARG 33 HG2 0.01 0.01 -0.41 -0.04 1.67 1.24 1d6nA1 ARG 33 HG3 0.01 -0.15 0.16 -0.04 1.67 1.65 1d6nA1 ARG 33 HD2 0.01 -0.11 -0.01 -0.04 3.22 3.08 1d6nA1 ARG 33 HD3 -0.00 0.07 -0.07 -0.04 3.22 3.17 1d6nA1 VAL 34 H -0.02 0.69 0.24 -0.55 8.24 8.60 1d6nA1 VAL 34 HA -0.03 -0.03 0.47 -0.75 4.13 3.79 1d6nA1 VAL 34 HB -0.18 -0.03 0.03 -0.04 2.12 1.90 1d6nA1 VAL 34 HG13 -0.26 -0.01 -0.39 -0.04 0.97 0.28 1d6nA1 VAL 34 HG23 -0.09 0.04 -0.15 -0.04 0.95 0.71 1d6nA1 PHE 35 H 0.10 0.15 0.01 -0.55 8.34 8.05 1d6nA1 PHE 35 HA -0.11 0.07 0.46 -0.75 4.62 4.28 1d6nA1 PHE 35 HB2 -0.11 0.25 0.15 -0.04 3.15 3.39 1d6nA1 PHE 35 HB3 -0.16 -0.15 0.15 -0.04 3.06 2.86 1d6nA1 PHE 35 HD2 -0.11 -0.01 -0.10 -0.04 7.28 7.01 1d6nA1 PHE 35 HE2 -0.06 0.05 -0.09 -0.04 7.38 7.24 1d6nA1 PHE 35 HZ -0.04 0.02 -0.07 -0.04 7.32 7.18 1d6nA1 ILE 36 H 0.03 0.23 -0.03 -0.55 8.25 7.94 1d6nA1 ILE 36 HA -0.13 0.24 0.79 -0.75 4.18 4.33 1d6nA1 ILE 36 HB -0.30 -0.02 0.03 -0.04 1.89 1.56 1d6nA1 ILE 36 HG12 -0.34 0.05 -0.13 -0.04 1.49 1.03 1d6nA1 ILE 36 HG13 -0.36 -0.11 -0.21 -0.04 1.21 0.49 1d6nA1 ILE 36 HG23 -0.25 0.07 -0.15 -0.04 0.93 0.56 1d6nA1 ILE 36 HD13 -1.37 0.02 -0.06 -0.04 0.88 -0.57 1d6nA1 PRO 37 HA -0.27 0.06 0.41 -0.51 4.44 4.13 1d6nA1 PRO 37 HB2 0.06 -0.22 -0.02 -0.04 2.28 2.06 1d6nA1 PRO 37 HB3 0.19 0.03 0.06 -0.04 2.02 2.26 1d6nA1 PRO 37 HG2 0.09 0.08 0.01 -0.04 2.03 2.17 1d6nA1 PRO 37 HG3 -0.26 0.10 -0.09 -0.04 2.03 1.74 1d6nA1 PRO 37 HD2 -0.01 0.07 0.15 -0.04 3.68 3.86 1d6nA1 PRO 37 HD3 -0.06 0.36 0.17 -0.04 3.65 4.08 1d6nA1 HIS 38 H 0.17 0.12 0.06 -0.55 8.41 8.21 1d6nA1 HIS 38 HA -0.05 0.25 0.37 -0.75 4.63 4.46 1d6nA1 HIS 38 HB2 0.41 -0.04 -0.04 -0.04 3.26 3.55 1d6nA1 HIS 38 HB3 0.24 -0.07 0.13 -0.04 3.20 3.45 1d6nA1 HIS 38 HD2 -0.06 -0.08 0.01 -0.04 6.97 6.79 1d6nA1 HIS 38 HE1 0.12 0.03 0.01 -0.04 7.75 7.87 1d6nA1 GLY 39 H 0.09 0.08 -0.12 -0.55 8.43 7.92 1d6nA1 GLY 39 HA2 -0.06 0.05 0.31 -0.51 4.01 3.81 1d6nA1 GLY 39 HA3 0.00 0.10 0.26 -0.51 4.01 3.86 1d6nA1 LEU 40 H 0.05 0.10 -0.17 -0.55 8.37 7.80 1d6nA1 LEU 40 HA 0.06 0.03 0.28 -0.75 4.35 3.97 1d6nA1 LEU 40 HB2 0.06 0.04 0.03 -0.04 1.64 1.72 1d6nA1 LEU 40 HB3 0.22 0.07 -0.05 -0.04 1.64 1.84 1d6nA1 LEU 40 HG 0.07 -0.05 0.05 -0.04 1.64 1.66 1d6nA1 LEU 40 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1d6nA1 LEU 40 HD23 0.11 0.01 0.05 -0.04 0.89 1.03 1d6nA1 ILE 41 H 0.05 0.30 -1.21 -0.55 8.25 6.85 1d6nA1 ILE 41 HA 0.16 0.07 0.82 -0.75 4.18 4.47 1d6nA1 ILE 41 HB -0.14 0.11 0.28 -0.04 1.89 2.09 1d6nA1 ILE 41 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.34 1d6nA1 ILE 41 HG13 -0.08 0.18 -0.07 -0.04 1.21 1.20 1d6nA1 ILE 41 HG23 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1d6nA1 ILE 41 HD13 -0.63 -0.03 0.02 -0.04 0.88 0.21 1d6nA1 MET 42 H 0.11 0.31 0.22 -0.55 8.47 8.56 1d6nA1 MET 42 HA 0.26 -0.04 0.33 -0.75 4.52 4.32 1d6nA1 MET 42 HB2 0.03 0.01 0.12 -0.04 2.15 2.26 1d6nA1 MET 42 HB3 0.13 0.02 0.01 -0.04 2.03 2.15 1d6nA1 MET 42 HG2 0.02 0.04 -0.00 -0.04 2.63 2.65 1d6nA1 MET 42 HG3 -0.16 -0.03 -0.01 -0.04 2.56 2.32 1d6nA1 MET 42 HE3 0.07 0.01 -0.00 -0.04 2.10 2.13 1d6nA1 ASP 43 H 0.03 0.38 -0.54 -0.55 8.40 7.72 1d6nA1 ASP 43 HA -0.07 0.07 0.53 -0.75 4.63 4.42 1d6nA1 ASP 43 HB2 0.00 -0.02 -0.09 -0.04 2.71 2.57 1d6nA1 ASP 43 HB3 -0.03 0.03 -0.08 -0.04 2.70 2.57 1d6nA1 ARG 44 H 0.01 0.20 -0.17 -0.55 8.46 7.95 1d6nA1 ARG 44 HA -0.09 -0.01 0.43 -0.75 4.34 3.92 1d6nA1 ARG 44 HB2 -0.06 0.20 0.35 -0.04 1.90 2.35 1d6nA1 ARG 44 HB3 0.02 -0.17 0.42 -0.04 1.80 2.03 1d6nA1 ARG 44 HG2 -0.95 0.01 0.05 -0.04 1.67 0.74 1d6nA1 ARG 44 HG3 -0.31 -0.05 -0.08 -0.04 1.67 1.19 1d6nA1 ARG 44 HD2 -0.16 -0.04 0.16 -0.04 3.22 3.14 1d6nA1 ARG 44 HD3 -0.23 -0.06 0.12 -0.04 3.22 3.01 1d6nA1 THR 45 H 0.08 0.30 0.06 -0.55 8.28 8.16 1d6nA1 THR 45 HA 0.18 0.01 0.33 -0.75 4.39 4.15 1d6nA1 THR 45 HB 0.21 0.03 -0.05 -0.04 4.32 4.47 1d6nA1 THR 45 HG23 0.29 0.00 -0.26 -0.04 1.22 1.21 1d6nA1 GLU 46 H -0.24 0.26 -0.21 -0.55 8.60 7.87 1d6nA1 GLU 46 HA -1.39 -0.10 0.31 -0.75 4.29 2.36 1d6nA1 GLU 46 HB2 -1.62 0.04 0.19 -0.04 2.09 0.67 1d6nA1 GLU 46 HB3 -0.44 0.31 0.11 -0.04 1.99 1.94 1d6nA1 GLU 46 HG2 -0.31 0.03 -0.26 -0.04 2.34 1.76 1d6nA1 GLU 46 HG3 -0.66 -0.09 -0.02 -0.04 2.34 1.53 1d6nA1 ARG 47 H -0.18 0.47 -0.49 -0.55 8.46 7.71 1d6nA1 ARG 47 HA -0.10 -0.06 0.46 -0.75 4.34 3.89 1d6nA1 ARG 47 HB2 -0.09 -0.05 0.16 -0.04 1.90 1.88 1d6nA1 ARG 47 HB3 -0.08 0.37 0.31 -0.04 1.80 2.36 1d6nA1 ARG 47 HG2 -0.05 -0.03 0.02 -0.04 1.67 1.57 1d6nA1 ARG 47 HG3 -0.03 -0.00 -0.26 -0.04 1.67 1.34 1d6nA1 ARG 47 HD2 -0.03 -0.08 -0.02 -0.04 3.22 3.04 1d6nA1 ARG 47 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 1d6nA1 LEU 48 H -0.03 0.54 0.24 -0.55 8.37 8.57 1d6nA1 LEU 48 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 1d6nA1 LEU 48 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 1d6nA1 LEU 48 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 1d6nA1 LEU 48 HG 0.09 0.05 -0.09 -0.04 1.64 1.66 1d6nA1 LEU 48 HD13 0.02 -0.07 0.08 -0.04 0.93 0.92 1d6nA1 LEU 48 HD23 0.24 -0.03 -0.14 -0.04 0.89 0.92 1d6nA1 ALA 49 H -0.04 0.26 -0.60 -0.55 8.40 7.48 1d6nA1 ALA 49 HA -0.05 0.02 0.36 -0.75 4.34 3.92 1d6nA1 ALA 49 HB3 0.04 0.07 -0.05 -0.04 1.41 1.44 1d6nA1 ARG 50 H -0.06 0.50 0.06 -0.55 8.46 8.41 1d6nA1 ARG 50 HA -0.03 0.03 0.44 -0.75 4.34 4.03 1d6nA1 ARG 50 HB2 -0.04 -0.03 0.12 -0.04 1.90 1.91 1d6nA1 ARG 50 HB3 -0.04 0.05 0.12 -0.04 1.80 1.89 1d6nA1 ARG 50 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1d6nA1 ARG 50 HG3 -0.02 -0.00 0.07 -0.04 1.67 1.68 1d6nA1 ARG 50 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.15 1d6nA1 ARG 50 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.15 1d6nA1 ASP 51 H -0.04 0.43 -0.31 -0.55 8.40 7.93 1d6nA1 ASP 51 HA 0.02 0.04 0.62 -0.75 4.63 4.56 1d6nA1 ASP 51 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 1d6nA1 ASP 51 HB3 0.18 -0.00 -0.03 -0.04 2.70 2.81 1d6nA1 VAL 52 H -0.19 1.12 0.21 -0.55 8.24 8.83 1d6nA1 VAL 52 HA -0.78 -0.04 0.37 -0.75 4.13 2.92 1d6nA1 VAL 52 HB -0.21 0.07 0.15 -0.04 2.12 2.09 1d6nA1 VAL 52 HG13 -0.18 0.00 -0.20 -0.04 0.97 0.56 1d6nA1 VAL 52 HG23 -0.61 -0.04 -0.01 -0.04 0.95 0.25 1d6nA1 MET 53 H -0.10 0.64 -0.09 -0.55 8.47 8.37 1d6nA1 MET 53 HA -0.06 0.11 0.30 -0.75 4.52 4.11 1d6nA1 MET 53 HB2 -0.04 -0.07 0.06 -0.04 2.15 2.05 1d6nA1 MET 53 HB3 -0.04 0.03 0.14 -0.04 2.03 2.12 1d6nA1 MET 53 HG2 -0.03 -0.11 -0.11 -0.04 2.63 2.34 1d6nA1 MET 53 HG3 -0.03 0.01 -0.42 -0.04 2.56 2.08 1d6nA1 MET 53 HE3 -0.05 -0.03 -0.21 -0.04 2.10 1.77 1d6nA1 LYS 54 H -0.03 0.16 -0.76 -0.55 8.42 7.23 1d6nA1 LYS 54 HA 0.00 -0.06 0.22 -0.75 4.32 3.73 1d6nA1 LYS 54 HB2 0.01 0.18 0.18 -0.04 1.87 2.21 1d6nA1 LYS 54 HB3 0.05 -0.30 0.22 -0.04 1.79 1.72 1d6nA1 LYS 54 HG2 0.03 -0.07 0.04 -0.04 1.46 1.41 1d6nA1 LYS 54 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.36 1d6nA1 LYS 54 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 1d6nA1 LYS 54 HD3 0.00 0.12 0.04 -0.04 1.68 1.80 1d6nA1 LYS 54 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1d6nA1 LYS 54 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1d6nA1 GLU 55 H 0.08 0.16 0.05 -0.55 8.60 8.34 1d6nA1 GLU 55 HA 0.10 -0.09 0.34 -0.75 4.29 3.89 1d6nA1 GLU 55 HB2 0.17 0.11 0.11 -0.04 2.09 2.43 1d6nA1 GLU 55 HB3 0.17 -0.03 -0.04 -0.04 1.99 2.04 1d6nA1 GLU 55 HG2 0.12 -0.05 0.06 -0.04 2.34 2.43 1d6nA1 GLU 55 HG3 0.16 -0.02 0.09 -0.04 2.34 2.54 1d6nA1 MET 56 H 0.03 0.48 -0.47 -0.55 8.47 7.96 1d6nA1 MET 56 HA 0.31 -0.03 0.74 -0.75 4.52 4.78 1d6nA1 MET 56 HB2 0.02 0.07 0.03 -0.04 2.15 2.23 1d6nA1 MET 56 HB3 0.18 -0.04 -0.04 -0.04 2.03 2.09 1d6nA1 MET 56 HG2 0.08 -0.04 -0.19 -0.04 2.63 2.44 1d6nA1 MET 56 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.43 1d6nA1 MET 56 HE3 -0.05 -0.02 -0.06 -0.04 2.10 1.93 1d6nA1 GLY 57 H 0.32 0.03 0.01 -0.55 8.43 8.24 1d6nA1 GLY 57 HA2 -0.16 0.29 0.88 -0.51 4.01 4.50 1d6nA1 GLY 57 HA3 -0.19 -0.14 0.43 -0.51 4.01 3.60 1d6nA1 GLY 58 H -0.31 0.07 0.16 -0.55 8.43 7.80 1d6nA1 GLY 58 HA2 -0.21 0.28 0.50 -0.51 4.01 4.06 1d6nA1 GLY 58 HA3 -0.16 -0.09 0.49 -0.51 4.01 3.74 1d6nA1 HIS 59 H -0.23 0.44 0.60 -0.55 8.41 8.68 1d6nA1 HIS 59 HA 0.22 0.03 0.62 -0.75 4.63 4.74 1d6nA1 HIS 59 HB2 0.07 0.05 -0.13 -0.04 3.26 3.22 1d6nA1 HIS 59 HB3 0.11 -0.12 0.13 -0.04 3.20 3.28 1d6nA1 HIS 59 HD2 0.02 -0.00 -0.21 -0.04 6.97 6.74 1d6nA1 HIS 59 HE1 0.03 -0.05 -0.08 -0.04 7.75 7.61 1d6nA1 HIS 60 H 0.42 0.19 0.14 -0.55 8.41 8.62 1d6nA1 HIS 60 HA 0.04 0.46 0.75 -0.75 4.63 5.12 1d6nA1 HIS 60 HB2 0.04 -0.04 0.12 -0.04 3.26 3.34 1d6nA1 HIS 60 HB3 0.03 -0.03 -0.07 -0.04 3.20 3.09 1d6nA1 HIS 60 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 1d6nA1 HIS 60 HE1 0.04 0.02 -0.11 -0.04 7.75 7.66 1d6nA1 ILE 61 H 0.07 0.51 0.20 -0.55 8.25 8.48 1d6nA1 ILE 61 HA 0.09 0.26 1.19 -0.75 4.18 4.96 1d6nA1 ILE 61 HB 0.05 -0.01 0.02 -0.04 1.89 1.91 1d6nA1 ILE 61 HG12 0.08 -0.01 -0.11 -0.04 1.49 1.41 1d6nA1 ILE 61 HG13 0.08 0.20 0.08 -0.04 1.21 1.53 1d6nA1 ILE 61 HG23 0.05 0.02 -0.44 -0.04 0.93 0.52 1d6nA1 ILE 61 HD13 0.18 -0.04 -0.61 -0.04 0.88 0.37 1d6nA1 VAL 62 H 0.06 0.28 0.01 -0.55 8.24 8.04 1d6nA1 VAL 62 HA 0.06 0.06 0.62 -0.75 4.13 4.12 1d6nA1 VAL 62 HB 0.04 -0.07 0.13 -0.04 2.12 2.18 1d6nA1 VAL 62 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.69 1d6nA1 VAL 62 HG23 0.04 0.01 -0.13 -0.04 0.95 0.84 1d6nA1 ALA 63 H 0.09 0.94 0.42 -0.55 8.40 9.29 1d6nA1 ALA 63 HA 0.11 0.12 0.79 -0.75 4.34 4.61 1d6nA1 ALA 63 HB3 0.14 0.00 0.10 -0.04 1.41 1.61 1d6nA1 LEU 64 H 0.04 0.86 0.43 -0.55 8.37 9.16 1d6nA1 LEU 64 HA -0.03 0.31 1.07 -0.75 4.35 4.94 1d6nA1 LEU 64 HB2 -0.07 -0.06 -0.06 -0.04 1.64 1.41 1d6nA1 LEU 64 HB3 -0.01 -0.13 0.03 -0.04 1.64 1.49 1d6nA1 LEU 64 HG 0.03 0.09 0.02 -0.04 1.64 1.74 1d6nA1 LEU 64 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1d6nA1 LEU 64 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 1d6nA1 CYS 65 H -0.42 0.30 0.34 -0.55 8.50 8.17 1d6nA1 CYS 65 HA -0.51 0.00 1.12 -0.75 4.58 4.43 1d6nA1 CYS 65 HB2 -1.65 0.02 0.09 -0.04 2.97 1.40 1d6nA1 CYS 65 HB3 -0.81 0.18 0.07 -0.04 2.97 2.36 1d6nA1 VAL 66 H -0.23 0.35 0.24 -0.55 8.24 8.06 1d6nA1 VAL 66 HA -0.11 0.05 0.52 -0.75 4.13 3.83 1d6nA1 VAL 66 HB -0.08 -0.01 0.06 -0.04 2.12 2.05 1d6nA1 VAL 66 HG13 -0.05 0.04 0.00 -0.04 0.97 0.92 1d6nA1 VAL 66 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.72 1d6nA1 LEU 67 H -0.06 0.35 0.17 -0.55 8.37 8.29 1d6nA1 LEU 67 HA -0.03 0.09 0.47 -0.75 4.35 4.13 1d6nA1 LEU 67 HB2 0.01 -0.08 -0.02 -0.04 1.64 1.51 1d6nA1 LEU 67 HB3 -0.11 0.07 -0.69 -0.04 1.64 0.87 1d6nA1 LEU 67 HG -0.02 0.44 0.23 -0.04 1.64 2.25 1d6nA1 LEU 67 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.77 1d6nA1 LEU 67 HD23 0.11 -0.06 -0.13 -0.04 0.89 0.76 1d6nA1 ALA 68 H 0.01 0.13 0.12 -0.55 8.40 8.12 1d6nA1 ALA 68 HA 0.00 0.06 0.33 -0.75 4.34 3.98 1d6nA1 ALA 68 HB3 -0.03 0.02 0.20 -0.04 1.41 1.56 1d6nA1 GLY 69 H 0.05 0.14 0.06 -0.55 8.43 8.13 1d6nA1 GLY 69 HA2 0.06 0.03 0.29 -0.51 4.01 3.87 1d6nA1 GLY 69 HA3 0.04 0.10 0.19 -0.51 4.01 3.83 1d6nA1 GLY 70 H 0.05 0.30 -0.43 -0.55 8.43 7.81 1d6nA1 GLY 70 HA2 0.02 0.04 0.83 -0.51 4.01 4.39 1d6nA1 GLY 70 HA3 0.01 0.13 0.25 -0.51 4.01 3.89 1d6nA1 TYR 71 H -0.33 -0.11 0.20 -0.55 8.29 7.50 1d6nA1 TYR 71 HA 0.02 0.29 0.86 -0.75 4.56 4.97 1d6nA1 TYR 71 HB2 0.14 0.06 -0.00 -0.04 3.06 3.22 1d6nA1 TYR 71 HB3 0.08 0.03 -0.14 -0.04 2.98 2.92 1d6nA1 TYR 71 HD2 0.05 0.04 -0.14 -0.04 7.15 7.07 1d6nA1 TYR 71 HE2 0.02 0.06 0.01 -0.04 6.85 6.90 1d6nA1 LYS 72 H -1.58 -0.06 0.17 -0.55 8.42 6.41 1d6nA1 LYS 72 HA -0.35 0.10 0.33 -0.75 4.32 3.64 1d6nA1 LYS 72 HB2 -0.99 0.03 0.19 -0.04 1.87 1.05 1d6nA1 LYS 72 HB3 -0.58 -0.12 0.17 -0.04 1.79 1.22 1d6nA1 LYS 72 HG2 -0.45 0.05 -0.09 -0.04 1.46 0.94 1d6nA1 LYS 72 HG3 -0.22 0.02 -0.01 -0.04 1.46 1.21 1d6nA1 LYS 72 HD2 -0.21 0.02 0.04 -0.04 1.69 1.50 1d6nA1 LYS 72 HD3 -0.36 -0.04 0.03 -0.04 1.68 1.27 1d6nA1 LYS 72 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1d6nA1 LYS 72 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1d6nA1 PHE 73 H -0.29 0.13 -0.03 -0.55 8.34 7.59 1d6nA1 PHE 73 HA -0.06 0.03 0.27 -0.75 4.62 4.10 1d6nA1 PHE 73 HB2 -0.07 0.13 0.10 -0.04 3.15 3.27 1d6nA1 PHE 73 HB3 -0.04 -0.08 -0.02 -0.04 3.06 2.88 1d6nA1 PHE 73 HD2 0.18 -0.06 -0.11 -0.04 7.28 7.25 1d6nA1 PHE 73 HE2 0.14 0.03 -0.13 -0.04 7.38 7.38 1d6nA1 PHE 73 HZ 0.12 0.08 -0.21 -0.04 7.32 7.28 1d6nA1 PHE 74 H 0.05 0.02 -0.53 -0.55 8.34 7.33 1d6nA1 PHE 74 HA -0.49 0.02 0.29 -0.75 4.62 3.69 1d6nA1 PHE 74 HB2 -0.18 -0.05 0.00 -0.04 3.15 2.88 1d6nA1 PHE 74 HB3 -0.16 0.24 0.18 -0.04 3.06 3.29 1d6nA1 PHE 74 HD2 -0.26 -0.04 -0.06 -0.04 7.28 6.88 1d6nA1 PHE 74 HE2 -0.30 0.03 -0.20 -0.04 7.38 6.87 1d6nA1 PHE 74 HZ -0.11 0.21 -0.27 -0.04 7.32 7.11 1d6nA1 ALA 75 H 0.04 0.40 0.13 -0.55 8.40 8.43 1d6nA1 ALA 75 HA -0.24 -0.01 0.32 -0.75 4.34 3.65 1d6nA1 ALA 75 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 1d6nA1 ASP 76 H -0.07 0.20 -0.30 -0.55 8.40 7.69 1d6nA1 ASP 76 HA -0.06 -0.07 0.38 -0.75 4.63 4.13 1d6nA1 ASP 76 HB2 0.13 0.11 0.02 -0.04 2.71 2.93 1d6nA1 ASP 76 HB3 0.24 -0.00 -0.09 -0.04 2.70 2.80 1d6nA1 LEU 77 H -0.24 0.81 0.05 -0.55 8.37 8.45 1d6nA1 LEU 77 HA 0.02 -0.09 0.28 -0.75 4.35 3.80 1d6nA1 LEU 77 HB2 -0.60 -0.01 0.08 -0.04 1.64 1.06 1d6nA1 LEU 77 HB3 -0.32 0.02 -0.02 -0.04 1.64 1.28 1d6nA1 LEU 77 HG -0.07 0.00 0.05 -0.04 1.64 1.58 1d6nA1 LEU 77 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 1d6nA1 LEU 77 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1d6nA1 LEU 78 H -0.28 0.58 -0.54 -0.55 8.37 7.58 1d6nA1 LEU 78 HA -0.18 0.10 0.59 -0.75 4.35 4.11 1d6nA1 LEU 78 HB2 -0.30 0.26 0.18 -0.04 1.64 1.74 1d6nA1 LEU 78 HB3 -0.20 -0.07 -0.04 -0.04 1.64 1.28 1d6nA1 LEU 78 HG -0.39 0.02 -0.08 -0.04 1.64 1.15 1d6nA1 LEU 78 HD13 -1.45 -0.02 -0.42 -0.04 0.93 -1.00 1d6nA1 LEU 78 HD23 -0.46 -0.03 -0.08 -0.04 0.89 0.28 1d6nA1 ASP 79 H -0.15 0.41 0.14 -0.55 8.40 8.25 1d6nA1 ASP 79 HA -0.12 -0.02 0.35 -0.75 4.63 4.09 1d6nA1 ASP 79 HB2 -0.27 0.12 0.27 -0.04 2.71 2.79 1d6nA1 ASP 79 HB3 -0.28 -0.03 0.02 -0.04 2.70 2.36 1d6nA1 TYR 80 H -0.14 0.39 -0.07 -0.55 8.29 7.92 1d6nA1 TYR 80 HA -0.02 -0.04 0.33 -0.75 4.56 4.08 1d6nA1 TYR 80 HB2 -0.03 0.06 0.02 -0.04 3.06 3.08 1d6nA1 TYR 80 HB3 -0.02 0.09 0.03 -0.04 2.98 3.05 1d6nA1 TYR 80 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 1d6nA1 TYR 80 HE2 0.05 -0.06 0.01 -0.04 6.85 6.82 1d6nA1 ILE 81 H 0.02 0.24 -0.56 -0.55 8.25 7.40 1d6nA1 ILE 81 HA -0.00 0.02 0.30 -0.75 4.18 3.74 1d6nA1 ILE 81 HB -0.06 0.17 0.25 -0.04 1.89 2.20 1d6nA1 ILE 81 HG12 -0.04 -0.02 0.07 -0.04 1.49 1.46 1d6nA1 ILE 81 HG13 -0.02 0.12 0.17 -0.04 1.21 1.44 1d6nA1 ILE 81 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.69 1d6nA1 ILE 81 HD13 -0.08 -0.07 -0.00 -0.04 0.88 0.69 1d6nA1 LYS 82 H -0.05 0.70 0.03 -0.55 8.42 8.55 1d6nA1 LYS 82 HA -0.04 -0.03 0.32 -0.75 4.32 3.82 1d6nA1 LYS 82 HB2 -0.06 0.06 0.19 -0.04 1.87 2.02 1d6nA1 LYS 82 HB3 -0.04 -0.10 0.03 -0.04 1.79 1.63 1d6nA1 LYS 82 HG2 -0.06 -0.05 -0.05 -0.04 1.46 1.27 1d6nA1 LYS 82 HG3 -0.08 0.30 -0.26 -0.04 1.46 1.38 1d6nA1 LYS 82 HD2 -0.08 -0.05 0.02 -0.04 1.69 1.53 1d6nA1 LYS 82 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.52 1d6nA1 LYS 82 HE2 -0.07 0.01 -0.10 -0.04 2.99 2.79 1d6nA1 LYS 82 HE3 -0.11 -0.05 -0.29 -0.04 2.99 2.49 1d6nA1 ALA 83 H -0.03 0.56 -0.13 -0.55 8.40 8.25 1d6nA1 ALA 83 HA -0.02 -0.09 0.35 -0.75 4.34 3.83 1d6nA1 ALA 83 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1d6nA1 LEU 84 H 0.02 0.64 0.00 -0.55 8.37 8.49 1d6nA1 LEU 84 HA 0.01 -0.06 0.24 -0.75 4.35 3.78 1d6nA1 LEU 84 HB2 -0.01 0.20 0.01 -0.04 1.64 1.80 1d6nA1 LEU 84 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 1d6nA1 LEU 84 HG 0.04 -0.07 0.03 -0.04 1.64 1.59 1d6nA1 LEU 84 HD13 0.01 0.04 -0.27 -0.04 0.93 0.67 1d6nA1 LEU 84 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1d6nA1 ASN 85 H -0.02 0.43 -0.66 -0.55 8.53 7.73 1d6nA1 ASN 85 HA -0.03 0.14 0.56 -0.75 4.76 4.67 1d6nA1 ASN 85 HB2 -0.03 0.09 0.15 -0.04 2.88 3.06 1d6nA1 ASN 85 HB3 -0.04 -0.07 0.12 -0.04 2.79 2.77 1d6nA1 ASN 85 HD21 -0.04 -0.07 -0.16 -0.04 7.03 6.72 1d6nA1 ASN 85 HD22 -0.03 0.25 0.19 -0.04 7.74 8.10 1d6nA1 ARG 86 H -0.02 0.32 0.20 -0.55 8.46 8.42 1d6nA1 ARG 86 HA -0.02 0.12 0.75 -0.75 4.34 4.44 1d6nA1 ARG 86 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.84 1d6nA1 ARG 86 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1d6nA1 ARG 86 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1d6nA1 ARG 86 HG3 -0.01 0.32 0.31 -0.04 1.67 2.25 1d6nA1 ARG 86 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.07 1d6nA1 ARG 86 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.09 1d6nA1 ASN 87 H -0.01 0.75 -0.00 -0.55 8.53 8.72 1d6nA1 ASN 87 HA -0.00 0.10 0.69 -0.75 4.76 4.80 1d6nA1 ASN 87 HB2 0.01 0.01 -0.05 -0.04 2.88 2.80 1d6nA1 ASN 87 HB3 0.01 -0.06 0.10 -0.04 2.79 2.79 1d6nA1 ASN 87 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.86 1d6nA1 ASN 87 HD22 0.03 0.01 -0.13 -0.04 7.74 7.60 1d6nA1 SER 88 H -0.01 0.35 -0.62 -0.55 8.46 7.63 1d6nA1 SER 88 HA -0.01 0.02 0.50 -0.75 4.49 4.24 1d6nA1 SER 88 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.93 1d6nA1 SER 88 HB3 -0.01 -0.01 -0.25 -0.04 3.93 3.62 1d6nA1 ASP 89 H -0.01 0.11 0.09 -0.55 8.40 8.04 1d6nA1 ASP 89 HA -0.01 0.22 0.78 -0.75 4.63 4.86 1d6nA1 ASP 89 HB2 -0.01 -0.01 0.23 -0.04 2.71 2.88 1d6nA1 ASP 89 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1d6nA1 ARG 90 H -0.02 0.49 -0.28 -0.55 8.46 8.09 1d6nA1 ARG 90 HA -0.04 0.10 0.79 -0.75 4.34 4.43 1d6nA1 ARG 90 HB2 -0.04 0.07 -0.16 -0.04 1.90 1.73 1d6nA1 ARG 90 HB3 -0.06 0.02 0.00 -0.04 1.80 1.72 1d6nA1 ARG 90 HG2 -0.02 -0.20 -0.54 -0.04 1.67 0.87 1d6nA1 ARG 90 HG3 -0.03 0.03 -0.14 -0.04 1.67 1.49 1d6nA1 ARG 90 HD2 -0.03 0.44 0.24 -0.04 3.22 3.82 1d6nA1 ARG 90 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.03 1d6nA1 SER 91 H -0.07 0.25 0.19 -0.55 8.46 8.28 1d6nA1 SER 91 HA -0.06 0.13 0.71 -0.75 4.49 4.51 1d6nA1 SER 91 HB2 -0.05 0.06 -0.11 -0.04 3.95 3.81 1d6nA1 SER 91 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 1d6nA1 ILE 92 H -0.09 0.06 -0.01 -0.55 8.25 7.66 1d6nA1 ILE 92 HA -0.15 0.21 0.73 -0.75 4.18 4.21 1d6nA1 ILE 92 HB -0.07 -0.11 0.06 -0.04 1.89 1.73 1d6nA1 ILE 92 HG12 -0.17 0.13 -0.29 -0.04 1.49 1.12 1d6nA1 ILE 92 HG13 -0.10 -0.29 -0.95 -0.04 1.21 -0.17 1d6nA1 ILE 92 HG23 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1d6nA1 ILE 92 HD13 -0.07 0.03 -0.05 -0.04 0.88 0.74 1d6nA1 PRO 93 HA -0.07 -0.07 0.45 -0.51 4.44 4.23 1d6nA1 PRO 93 HB2 -0.31 0.01 0.04 -0.04 2.28 1.98 1d6nA1 PRO 93 HB3 -0.08 -0.00 0.10 -0.04 2.02 2.00 1d6nA1 PRO 93 HG2 -0.21 0.02 0.04 -0.04 2.03 1.84 1d6nA1 PRO 93 HG3 -0.11 -0.00 0.11 -0.04 2.03 1.99 1d6nA1 PRO 93 HD2 -0.35 0.21 0.07 -0.04 3.68 3.57 1d6nA1 PRO 93 HD3 -0.15 -0.02 0.08 -0.04 3.65 3.52 1d6nA1 MET 94 H -0.02 0.07 0.24 -0.55 8.47 8.21 1d6nA1 MET 94 HA 0.02 0.27 1.15 -0.75 4.52 5.21 1d6nA1 MET 94 HB2 -0.01 -0.12 0.03 -0.04 2.15 2.01 1d6nA1 MET 94 HB3 0.01 0.01 0.10 -0.04 2.03 2.11 1d6nA1 MET 94 HG2 -0.01 0.18 -0.02 -0.04 2.63 2.74 1d6nA1 MET 94 HG3 -0.03 0.00 -0.18 -0.04 2.56 2.31 1d6nA1 MET 94 HE3 -0.05 -0.03 -0.08 -0.04 2.10 1.90 1d6nA1 THR 95 H 0.05 0.62 0.37 -0.55 8.28 8.78 1d6nA1 THR 95 HA 0.05 0.14 0.78 -0.75 4.39 4.60 1d6nA1 THR 95 HB 0.05 0.04 -0.01 -0.04 4.32 4.36 1d6nA1 THR 95 HG23 0.06 0.04 -0.31 -0.04 1.22 0.98 1d6nA1 VAL 96 H 0.09 0.20 0.08 -0.55 8.24 8.07 1d6nA1 VAL 96 HA 0.18 0.46 1.10 -0.75 4.13 5.12 1d6nA1 VAL 96 HB 0.42 0.01 0.01 -0.04 2.12 2.52 1d6nA1 VAL 96 HG13 0.10 -0.00 -0.19 -0.04 0.97 0.84 1d6nA1 VAL 96 HG23 0.14 -0.03 0.06 -0.04 0.95 1.08 1d6nA1 ASP 97 H 0.15 0.36 0.09 -0.55 8.40 8.45 1d6nA1 ASP 97 HA 0.19 0.16 0.81 -0.75 4.63 5.04 1d6nA1 ASP 97 HB2 0.05 -0.04 0.01 -0.04 2.71 2.69 1d6nA1 ASP 97 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 1d6nA1 PHE 98 H 0.26 0.18 0.07 -0.55 8.34 8.30 1d6nA1 PHE 98 HA -0.07 0.14 1.00 -0.75 4.62 4.94 1d6nA1 PHE 98 HB2 0.00 -0.02 0.16 -0.04 3.15 3.25 1d6nA1 PHE 98 HB3 -0.01 0.01 0.11 -0.04 3.06 3.13 1d6nA1 PHE 98 HD2 0.05 -0.10 -0.48 -0.04 7.28 6.71 1d6nA1 PHE 98 HE2 0.15 -0.01 -0.10 -0.04 7.38 7.39 1d6nA1 PHE 98 HZ 0.17 -0.02 -0.06 -0.04 7.32 7.38 1d6nA1 ILE 99 H -0.07 0.19 0.09 -0.55 8.25 7.91 1d6nA1 ILE 99 HA -0.00 0.11 0.43 -0.75 4.18 3.97 1d6nA1 ILE 99 HB -0.10 0.69 0.23 -0.04 1.89 2.66 1d6nA1 ILE 99 HG12 -0.02 0.00 0.02 -0.04 1.49 1.44 1d6nA1 ILE 99 HG13 -0.04 -0.08 -0.02 -0.04 1.21 1.02 1d6nA1 ILE 99 HG23 -0.03 -0.03 -0.01 -0.04 0.93 0.81 1d6nA1 ILE 99 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1d6nA1 ARG 100 H -0.02 0.02 0.15 -0.55 8.46 8.07 1d6nA1 ARG 100 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1d6nA1 ARG 100 HB2 0.00 0.09 -0.03 -0.04 1.90 1.93 1d6nA1 ARG 100 HB3 0.00 0.69 0.13 -0.04 1.80 2.58 1d6nA1 ARG 100 HG2 -0.01 -0.68 0.10 -0.04 1.67 1.04 1d6nA1 ARG 100 HG3 -0.01 0.07 -0.05 -0.04 1.67 1.64 1d6nA1 ARG 100 HD2 0.00 -0.28 -0.16 -0.04 3.22 2.74 1d6nA1 ARG 100 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 1d6nA1 LEU 101 H -0.01 0.13 0.19 -0.55 8.37 8.13 1d6nA1 LEU 101 HA -0.00 -0.02 0.19 -0.75 4.35 3.77 1d6nA1 LEU 101 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 1d6nA1 LEU 101 HB3 -0.02 0.14 0.03 -0.04 1.64 1.74 1d6nA1 LEU 101 HG -0.01 0.12 0.26 -0.04 1.64 1.97 1d6nA1 LEU 101 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1d6nA1 LEU 101 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 1d6nA1 GLY 102 H -0.01 -0.23 -0.11 -0.55 8.43 7.53 1d6nA1 GLY 102 HA2 -0.03 0.21 0.03 -0.51 4.01 3.72 1d6nA1 GLY 102 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 1d6nA1 SER 103 H -0.05 0.05 0.14 -0.55 8.46 8.05 1d6nA1 SER 103 HA -0.12 0.20 0.28 -0.75 4.49 4.09 1d6nA1 SER 103 HB2 -0.55 -0.20 0.19 -0.04 3.95 3.35 1d6nA1 SER 103 HB3 -0.20 0.07 0.07 -0.04 3.93 3.83 1d6nA1 TYR 104 H -0.50 -0.10 0.20 -0.55 8.29 7.34 1d6nA1 TYR 104 HA 0.02 0.14 0.19 -0.75 4.56 4.16 1d6nA1 TYR 104 HB2 0.04 0.05 -0.07 -0.04 3.06 3.04 1d6nA1 TYR 104 HB3 0.03 0.10 0.18 -0.04 2.98 3.24 1d6nA1 TYR 104 HD2 0.05 0.09 -0.03 -0.04 7.15 7.22 1d6nA1 TYR 104 HE2 0.06 -0.01 0.06 -0.04 6.85 6.92 1d6nA1 CYS 105 H -0.09 -0.03 0.16 -0.55 8.50 7.99 1d6nA1 CYS 105 HA 0.20 0.03 0.47 -0.75 4.58 4.52 1d6nA1 CYS 105 HB2 0.01 -0.10 -0.14 -0.04 2.97 2.70 1d6nA1 CYS 105 HB3 0.07 0.23 0.09 -0.04 2.97 3.33 1d6nA1 ASN 106 H 0.50 0.20 0.17 -0.55 8.53 8.85 1d6nA1 ASN 106 HA 0.23 0.04 0.33 -0.75 4.76 4.61 1d6nA1 ASN 106 HB2 0.13 0.02 -0.26 -0.04 2.88 2.72 1d6nA1 ASN 106 HB3 0.06 -0.14 0.24 -0.04 2.79 2.91 1d6nA1 ASN 106 HD21 -0.00 -0.06 0.10 -0.04 7.03 7.04 1d6nA1 ASN 106 HD22 0.02 -0.01 0.07 -0.04 7.74 7.78 1d6nA1 ASP 107 H 0.04 0.22 0.18 -0.55 8.40 8.29 1d6nA1 ASP 107 HA 0.10 0.15 0.73 -0.75 4.63 4.86 1d6nA1 ASP 107 HB2 -0.16 -0.03 -0.01 -0.04 2.71 2.46 1d6nA1 ASP 107 HB3 -0.08 0.02 -0.02 -0.04 2.70 2.58 1d6nA1 GLN 108 H 0.00 0.11 0.13 -0.55 8.47 8.17 1d6nA1 GLN 108 HA -0.02 0.03 0.33 -0.75 4.36 3.95 1d6nA1 GLN 108 HB2 -0.03 0.04 -1.42 -0.04 2.15 0.70 1d6nA1 GLN 108 HB3 -0.03 -0.02 0.20 -0.04 2.02 2.13 1d6nA1 GLN 108 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 1d6nA1 GLN 108 HG3 -0.02 0.02 0.07 -0.04 2.39 2.42 1d6nA1 GLN 108 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.90 1d6nA1 GLN 108 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 1d6nA1 SER 109 H -0.05 0.16 0.20 -0.55 8.46 8.22 1d6nA1 SER 109 HA -0.04 -0.03 0.13 -0.75 4.49 3.79 1d6nA1 SER 109 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 1d6nA1 SER 109 HB3 -0.04 0.01 0.07 -0.04 3.93 3.94 1d6nA1 THR 110 H -0.04 0.13 0.15 -0.55 8.28 7.96 1d6nA1 THR 110 HA -0.12 0.22 0.78 -0.75 4.39 4.52 1d6nA1 THR 110 HB -0.03 0.03 0.03 -0.04 4.32 4.30 1d6nA1 THR 110 HG23 -0.01 -0.01 0.13 -0.04 1.22 1.29 1d6nA1 GLY 111 H -0.01 0.01 0.21 -0.55 8.43 8.09 1d6nA1 GLY 111 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1d6nA1 GLY 111 HA3 -0.00 0.25 0.98 -0.51 4.01 4.73 1d6nA1 ASP 112 H 0.04 0.05 0.21 -0.55 8.40 8.15 1d6nA1 ASP 112 HA 0.03 0.21 0.86 -0.75 4.63 4.97 1d6nA1 ASP 112 HB2 0.02 -0.04 -0.16 -0.04 2.71 2.49 1d6nA1 ASP 112 HB3 0.04 0.03 -0.11 -0.04 2.70 2.61 1d6nA1 ILE 113 H 0.03 0.25 0.08 -0.55 8.25 8.06 1d6nA1 ILE 113 HA 0.05 0.17 0.68 -0.75 4.18 4.33 1d6nA1 ILE 113 HB 0.03 -0.02 0.02 -0.04 1.89 1.88 1d6nA1 ILE 113 HG12 0.05 0.07 0.09 -0.04 1.49 1.66 1d6nA1 ILE 113 HG13 0.06 0.07 -0.39 -0.04 1.21 0.91 1d6nA1 ILE 113 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1d6nA1 ILE 113 HD13 0.03 -0.09 -0.18 -0.04 0.88 0.60 1d6nA1 LYS 114 H 0.03 0.36 0.04 -0.55 8.42 8.30 1d6nA1 LYS 114 HA 0.02 0.11 0.82 -0.75 4.32 4.51 1d6nA1 LYS 114 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 1d6nA1 LYS 114 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 1d6nA1 LYS 114 HG2 0.02 0.00 -0.04 -0.04 1.46 1.40 1d6nA1 LYS 114 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 1d6nA1 LYS 114 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1d6nA1 LYS 114 HD3 0.02 0.11 -1.14 -0.04 1.68 0.63 1d6nA1 LYS 114 HE2 0.02 -0.08 -0.09 -0.04 2.99 2.80 1d6nA1 LYS 114 HE3 0.03 0.01 -0.18 -0.04 2.99 2.81 1d6nA1 VAL 115 H 0.01 0.16 0.04 -0.55 8.24 7.90 1d6nA1 VAL 115 HA 0.01 -0.09 0.31 -0.75 4.13 3.61 1d6nA1 VAL 115 HB 0.01 0.09 0.15 -0.04 2.12 2.33 1d6nA1 VAL 115 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 1d6nA1 VAL 115 HG23 0.01 -0.01 0.05 -0.04 0.95 0.95 1d6nA1 ILE 116 H 0.00 -0.06 0.20 -0.55 8.25 7.85 1d6nA1 ILE 116 HA 0.01 0.28 0.89 -0.75 4.18 4.61 1d6nA1 ILE 116 HB 0.00 -0.07 0.15 -0.04 1.89 1.93 1d6nA1 ILE 116 HG12 0.00 -0.05 0.13 -0.04 1.49 1.53 1d6nA1 ILE 116 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1d6nA1 ILE 116 HG23 0.00 0.01 0.13 -0.04 0.93 1.03 1d6nA1 ILE 116 HD13 0.01 0.02 -0.26 -0.04 0.88 0.61 1d6nA1 GLY 117 H 0.01 0.04 -0.25 -0.55 8.43 7.68 1d6nA1 GLY 117 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 1d6nA1 GLY 117 HA3 0.01 0.29 0.87 -0.51 4.01 4.66 1d6nA1 GLY 118 H 0.01 0.24 0.13 -0.55 8.43 8.27 1d6nA1 GLY 118 HA2 0.02 0.15 0.28 -0.51 4.01 3.95 1d6nA1 GLY 118 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 1d6nA1 ASP 119 H 0.01 0.01 -0.36 -0.55 8.40 7.51 1d6nA1 ASP 119 HA 0.00 -0.01 0.50 -0.75 4.63 4.37 1d6nA1 ASP 119 HB2 0.01 -0.05 -0.00 -0.04 2.71 2.63 1d6nA1 ASP 119 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 1d6nA1 ASP 120 H -0.02 -0.05 0.25 -0.55 8.40 8.03 1d6nA1 ASP 120 HA -0.03 0.11 0.36 -0.75 4.63 4.32 1d6nA1 ASP 120 HB2 -0.04 -0.02 0.12 -0.04 2.71 2.73 1d6nA1 ASP 120 HB3 -0.02 0.18 0.07 -0.04 2.70 2.90 1d6nA1 LEU 121 H -0.08 -0.00 0.16 -0.55 8.37 7.90 1d6nA1 LEU 121 HA -0.23 0.03 0.29 -0.75 4.35 3.68 1d6nA1 LEU 121 HB2 -0.04 0.00 0.12 -0.04 1.64 1.68 1d6nA1 LEU 121 HB3 -0.36 0.10 0.23 -0.04 1.64 1.56 1d6nA1 LEU 121 HG -0.05 0.04 0.09 -0.04 1.64 1.68 1d6nA1 LEU 121 HD13 -0.02 -0.02 0.09 -0.04 0.93 0.93 1d6nA1 LEU 121 HD23 0.10 0.03 -0.04 -0.04 0.89 0.93 1d6nA1 SER 122 H -0.26 0.89 -0.14 -0.55 8.46 8.40 1d6nA1 SER 122 HA -0.96 0.19 0.63 -0.75 4.49 3.60 1d6nA1 SER 122 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 1d6nA1 SER 122 HB3 -0.01 -0.07 -0.02 -0.04 3.93 3.79 1d6nA1 THR 123 H -0.28 -0.07 -0.43 -0.55 8.28 6.96 1d6nA1 THR 123 HA -0.05 0.30 1.06 -0.75 4.39 4.95 1d6nA1 THR 123 HB -0.03 0.02 -0.09 -0.04 4.32 4.17 1d6nA1 THR 123 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1d6nA1 LEU 124 H -0.11 0.00 -0.03 -0.55 8.37 7.68 1d6nA1 LEU 124 HA 0.00 0.12 0.42 -0.75 4.35 4.13 1d6nA1 LEU 124 HB2 -0.02 0.01 0.18 -0.04 1.64 1.76 1d6nA1 LEU 124 HB3 0.02 0.07 0.19 -0.04 1.64 1.87 1d6nA1 LEU 124 HG 0.01 0.05 0.02 -0.04 1.64 1.68 1d6nA1 LEU 124 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1d6nA1 LEU 124 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1d6nA1 THR 125 H 0.01 0.79 -0.01 -0.55 8.28 8.52 1d6nA1 THR 125 HA 0.06 0.21 0.32 -0.75 4.39 4.22 1d6nA1 THR 125 HB 0.02 -0.02 -0.07 -0.04 4.32 4.21 1d6nA1 THR 125 HG23 0.05 0.06 0.01 -0.04 1.22 1.31 1d6nA1 GLY 126 H 0.03 0.53 0.15 -0.55 8.43 8.59 1d6nA1 GLY 126 HA2 0.01 0.11 0.32 -0.51 4.01 3.94 1d6nA1 GLY 126 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 1d6nA1 LYS 127 H 0.02 0.12 -0.66 -0.55 8.42 7.34 1d6nA1 LYS 127 HA 0.01 0.27 1.05 -0.75 4.32 4.89 1d6nA1 LYS 127 HB2 0.03 -0.15 -0.13 -0.04 1.87 1.59 1d6nA1 LYS 127 HB3 0.04 0.10 -0.02 -0.04 1.79 1.88 1d6nA1 LYS 127 HG2 -0.00 0.05 -0.08 -0.04 1.46 1.39 1d6nA1 LYS 127 HG3 0.01 0.60 -0.12 -0.04 1.46 1.91 1d6nA1 LYS 127 HD2 0.03 -0.14 -0.10 -0.04 1.69 1.44 1d6nA1 LYS 127 HD3 0.05 -0.00 -0.12 -0.04 1.68 1.56 1d6nA1 LYS 127 HE2 0.02 -0.08 -0.07 -0.04 2.99 2.82 1d6nA1 LYS 127 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1d6nA1 ASN 128 H 0.03 0.29 0.17 -0.55 8.53 8.48 1d6nA1 ASN 128 HA 0.03 0.07 0.66 -0.75 4.76 4.76 1d6nA1 ASN 128 HB2 0.06 0.03 0.17 -0.04 2.88 3.10 1d6nA1 ASN 128 HB3 0.04 0.05 -0.02 -0.04 2.79 2.82 1d6nA1 ASN 128 HD21 -0.25 0.01 -0.06 -0.04 7.03 6.69 1d6nA1 ASN 128 HD22 -0.06 0.05 -0.07 -0.04 7.74 7.63 1d6nA1 VAL 129 H 0.04 0.44 0.39 -0.55 8.24 8.57 1d6nA1 VAL 129 HA 0.05 -0.05 0.50 -0.75 4.13 3.87 1d6nA1 VAL 129 HB 0.05 -0.06 0.13 -0.04 2.12 2.19 1d6nA1 VAL 129 HG13 0.03 -0.26 0.14 -0.04 0.97 0.84 1d6nA1 VAL 129 HG23 0.04 0.01 0.12 -0.04 0.95 1.08 1d6nA1 LEU 130 H 0.04 0.08 0.22 -0.55 8.37 8.16 1d6nA1 LEU 130 HA 0.06 0.14 0.64 -0.75 4.35 4.44 1d6nA1 LEU 130 HB2 0.06 0.12 -0.65 -0.04 1.64 1.13 1d6nA1 LEU 130 HB3 0.10 -0.31 0.30 -0.04 1.64 1.68 1d6nA1 LEU 130 HG 0.05 -0.03 -0.13 -0.04 1.64 1.48 1d6nA1 LEU 130 HD13 0.09 -0.02 -0.19 -0.04 0.93 0.77 1d6nA1 LEU 130 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1d6nA1 ILE 131 H 0.07 0.40 0.20 -0.55 8.25 8.38 1d6nA1 ILE 131 HA -0.03 0.44 1.09 -0.75 4.18 4.93 1d6nA1 ILE 131 HB 0.06 -0.04 0.08 -0.04 1.89 1.95 1d6nA1 ILE 131 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 1d6nA1 ILE 131 HG13 0.05 -0.03 -0.19 -0.04 1.21 0.99 1d6nA1 ILE 131 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1d6nA1 ILE 131 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.79 1d6nA1 VAL 132 H -0.15 0.20 0.30 -0.55 8.24 8.04 1d6nA1 VAL 132 HA 0.09 0.28 1.10 -0.75 4.13 4.84 1d6nA1 VAL 132 HB -0.24 -0.06 0.06 -0.04 2.12 1.85 1d6nA1 VAL 132 HG13 0.05 -0.03 -0.31 -0.04 0.97 0.63 1d6nA1 VAL 132 HG23 0.24 0.04 -0.31 -0.04 0.95 0.88 1d6nA1 GLU 133 H 0.16 0.65 0.18 -0.55 8.60 9.04 1d6nA1 GLU 133 HA 0.03 0.16 0.99 -0.75 4.29 4.72 1d6nA1 GLU 133 HB2 0.09 0.15 0.11 -0.04 2.09 2.40 1d6nA1 GLU 133 HB3 0.06 -0.07 -0.13 -0.04 1.99 1.81 1d6nA1 GLU 133 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 1d6nA1 GLU 133 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1d6nA1 ASP 134 H 0.07 0.22 0.14 -0.55 8.40 8.28 1d6nA1 ASP 134 HA 0.30 -0.00 0.43 -0.75 4.63 4.61 1d6nA1 ASP 134 HB2 0.03 0.23 0.17 -0.04 2.71 3.10 1d6nA1 ASP 134 HB3 0.10 -0.13 0.13 -0.04 2.70 2.77 1d6nA1 ILE 135 H 0.04 0.03 -0.26 -0.55 8.25 7.51 1d6nA1 ILE 135 HA 0.01 0.20 0.64 -0.75 4.18 4.28 1d6nA1 ILE 135 HB -0.02 0.15 -0.00 -0.04 1.89 1.98 1d6nA1 ILE 135 HG12 0.01 -0.16 -0.71 -0.04 1.49 0.59 1d6nA1 ILE 135 HG13 0.00 0.19 -0.07 -0.04 1.21 1.29 1d6nA1 ILE 135 HG23 -0.03 -0.05 -0.04 -0.04 0.93 0.77 1d6nA1 ILE 135 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 1d6nA1 ILE 136 H 0.04 0.55 0.28 -0.55 8.25 8.57 1d6nA1 ILE 136 HA 0.05 -0.06 0.74 -0.75 4.18 4.16 1d6nA1 ILE 136 HB 0.06 0.08 0.17 -0.04 1.89 2.16 1d6nA1 ILE 136 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.49 1d6nA1 ILE 136 HG13 0.10 0.07 -0.06 -0.04 1.21 1.28 1d6nA1 ILE 136 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.70 1d6nA1 ILE 136 HD13 0.10 -0.03 0.01 -0.04 0.88 0.92 1d6nA1 ASP 137 H 0.06 -0.10 0.15 -0.55 8.40 7.95 1d6nA1 ASP 137 HA 0.06 0.36 0.96 -0.75 4.63 5.25 1d6nA1 ASP 137 HB2 0.06 0.06 -0.01 -0.04 2.71 2.78 1d6nA1 ASP 137 HB3 0.12 -0.31 0.27 -0.04 2.70 2.75 1d6nA1 THR 138 H 0.11 -0.04 0.24 -0.55 8.28 8.05 1d6nA1 THR 138 HA 0.07 0.43 0.86 -0.75 4.39 5.00 1d6nA1 THR 138 HB 0.06 0.10 0.07 -0.04 4.32 4.51 1d6nA1 THR 138 HG23 0.10 0.05 0.06 -0.04 1.22 1.39 1d6nA1 GLY 139 H 0.08 -0.04 0.15 -0.55 8.43 8.07 1d6nA1 GLY 139 HA2 0.07 0.01 0.28 -0.51 4.01 3.86 1d6nA1 GLY 139 HA3 0.06 0.30 0.82 -0.51 4.01 4.68 1d6nA1 LYS 140 H 0.07 0.10 -0.09 -0.55 8.42 7.95 1d6nA1 LYS 140 HA 0.03 0.16 0.32 -0.75 4.32 4.07 1d6nA1 LYS 140 HB2 0.12 -0.10 0.13 -0.04 1.87 1.98 1d6nA1 LYS 140 HB3 0.07 0.13 -0.02 -0.04 1.79 1.93 1d6nA1 LYS 140 HG2 0.05 0.01 -0.01 -0.04 1.46 1.47 1d6nA1 LYS 140 HG3 0.07 -0.02 0.03 -0.04 1.46 1.50 1d6nA1 LYS 140 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1d6nA1 LYS 140 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 1d6nA1 LYS 140 HE2 0.02 0.07 -0.04 -0.04 2.99 3.00 1d6nA1 LYS 140 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1d6nA1 THR 141 H 0.05 -0.07 -0.21 -0.55 8.28 7.50 1d6nA1 THR 141 HA 0.01 0.21 0.58 -0.75 4.39 4.43 1d6nA1 THR 141 HB -0.01 0.08 0.02 -0.04 4.32 4.37 1d6nA1 THR 141 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1d6nA1 MET 142 H 0.02 0.04 0.01 -0.55 8.47 7.99 1d6nA1 MET 142 HA 0.02 0.03 0.25 -0.75 4.52 4.06 1d6nA1 MET 142 HB2 0.06 -0.06 0.10 -0.04 2.15 2.21 1d6nA1 MET 142 HB3 0.06 0.05 -0.01 -0.04 2.03 2.10 1d6nA1 MET 142 HG2 0.14 0.03 -0.05 -0.04 2.63 2.71 1d6nA1 MET 142 HG3 0.12 0.06 -0.13 -0.04 2.56 2.57 1d6nA1 MET 142 HE3 0.04 0.00 -0.09 -0.04 2.10 2.01 1d6nA1 GLN 143 H -0.02 0.49 -0.43 -0.55 8.47 7.97 1d6nA1 GLN 143 HA -0.18 0.00 0.30 -0.75 4.36 3.72 1d6nA1 GLN 143 HB2 -0.03 0.16 0.06 -0.04 2.15 2.30 1d6nA1 GLN 143 HB3 -0.05 0.03 -0.05 -0.04 2.02 1.91 1d6nA1 GLN 143 HG2 -0.19 -0.07 -0.01 -0.04 2.40 2.09 1d6nA1 GLN 143 HG3 -0.04 -0.08 -0.10 -0.04 2.39 2.13 1d6nA1 GLN 143 HE21 -0.07 0.04 -0.03 -0.04 6.97 6.86 1d6nA1 GLN 143 HE22 -0.19 -0.03 -0.05 -0.04 7.69 7.38 1d6nA1 THR 144 H -0.02 0.36 -0.06 -0.55 8.28 8.02 1d6nA1 THR 144 HA -0.01 0.04 0.34 -0.75 4.39 4.00 1d6nA1 THR 144 HB 0.00 0.02 0.30 -0.04 4.32 4.61 1d6nA1 THR 144 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 1d6nA1 LEU 145 H -0.00 0.36 -0.09 -0.55 8.37 8.09 1d6nA1 LEU 145 HA 0.01 -0.03 0.27 -0.75 4.35 3.85 1d6nA1 LEU 145 HB2 -0.00 -0.06 0.00 -0.04 1.64 1.54 1d6nA1 LEU 145 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1d6nA1 LEU 145 HG -0.01 -0.05 -0.11 -0.04 1.64 1.42 1d6nA1 LEU 145 HD13 0.01 0.02 -0.33 -0.04 0.93 0.59 1d6nA1 LEU 145 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1d6nA1 LEU 146 H -0.02 1.13 -0.06 -0.55 8.37 8.87 1d6nA1 LEU 146 HA 0.02 -0.10 0.45 -0.75 4.35 3.97 1d6nA1 LEU 146 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 1d6nA1 LEU 146 HB3 -0.12 0.11 0.11 -0.04 1.64 1.70 1d6nA1 LEU 146 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 1d6nA1 LEU 146 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 1d6nA1 LEU 146 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.63 1d6nA1 SER 147 H -0.04 1.05 -0.08 -0.55 8.46 8.85 1d6nA1 SER 147 HA -0.02 -0.02 0.48 -0.75 4.49 4.17 1d6nA1 SER 147 HB2 -0.02 -0.09 0.18 -0.04 3.95 3.97 1d6nA1 SER 147 HB3 -0.05 -0.09 0.08 -0.04 3.93 3.82 1d6nA1 LEU 148 H 0.02 0.38 -0.63 -0.55 8.37 7.59 1d6nA1 LEU 148 HA 0.03 0.10 0.70 -0.75 4.35 4.42 1d6nA1 LEU 148 HB2 0.03 0.16 -0.18 -0.04 1.64 1.61 1d6nA1 LEU 148 HB3 0.07 -0.10 0.07 -0.04 1.64 1.64 1d6nA1 LEU 148 HG 0.08 -0.06 0.04 -0.04 1.64 1.66 1d6nA1 LEU 148 HD13 0.02 0.06 -0.02 -0.04 0.93 0.95 1d6nA1 LEU 148 HD23 0.06 -0.06 -0.05 -0.04 0.89 0.80 1d6nA1 VAL 149 H 0.06 0.58 0.28 -0.55 8.24 8.60 1d6nA1 VAL 149 HA 0.15 0.00 0.47 -0.75 4.13 4.00 1d6nA1 VAL 149 HB 0.05 0.05 0.12 -0.04 2.12 2.30 1d6nA1 VAL 149 HG13 0.05 -0.00 0.04 -0.04 0.97 1.01 1d6nA1 VAL 149 HG23 0.03 0.06 0.10 -0.04 0.95 1.10 1d6nA1 ARG 150 H 0.05 0.22 -0.18 -0.55 8.46 7.99 1d6nA1 ARG 150 HA 0.05 0.08 0.35 -0.75 4.34 4.06 1d6nA1 ARG 150 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 1d6nA1 ARG 150 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1d6nA1 ARG 150 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1d6nA1 ARG 150 HG3 0.03 0.12 0.13 -0.04 1.67 1.91 1d6nA1 ARG 150 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1d6nA1 ARG 150 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1d6nA1 GLN 151 H 0.05 0.52 -0.54 -0.55 8.47 7.96 1d6nA1 GLN 151 HA -0.04 0.05 0.44 -0.75 4.36 4.06 1d6nA1 GLN 151 HB2 -0.08 0.09 0.21 -0.04 2.15 2.33 1d6nA1 GLN 151 HB3 -0.18 -0.06 0.02 -0.04 2.02 1.75 1d6nA1 GLN 151 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.26 1d6nA1 GLN 151 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.25 1d6nA1 GLN 151 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.86 1d6nA1 GLN 151 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.56 1d6nA1 TYR 152 H 0.22 0.17 0.04 -0.55 8.29 8.17 1d6nA1 TYR 152 HA 0.00 -0.01 0.27 -0.75 4.56 4.07 1d6nA1 TYR 152 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 1d6nA1 TYR 152 HB3 0.01 -0.06 -0.08 -0.04 2.98 2.81 1d6nA1 TYR 152 HD2 0.01 0.01 0.05 -0.04 7.15 7.17 1d6nA1 TYR 152 HE2 0.00 -0.08 -0.07 -0.04 6.85 6.66 1d6nA1 ASN 153 H 0.08 0.08 -1.12 -0.55 8.53 7.02 1d6nA1 ASN 153 HA 0.04 0.15 0.26 -0.75 4.76 4.46 1d6nA1 ASN 153 HB2 0.03 0.09 -0.50 -0.04 2.88 2.46 1d6nA1 ASN 153 HB3 0.03 -0.16 0.36 -0.04 2.79 2.98 1d6nA1 ASN 153 HD21 -0.00 -0.10 0.02 -0.04 7.03 6.91 1d6nA1 ASN 153 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 1d6nA1 PRO 154 HA 0.04 -0.25 0.38 -0.51 4.44 4.10 1d6nA1 PRO 154 HB2 0.04 0.17 0.11 -0.04 2.28 2.56 1d6nA1 PRO 154 HB3 0.05 0.32 0.22 -0.04 2.02 2.57 1d6nA1 PRO 154 HG2 0.05 -0.04 -0.13 -0.04 2.03 1.86 1d6nA1 PRO 154 HG3 0.06 -0.11 -0.14 -0.04 2.03 1.80 1d6nA1 PRO 154 HD2 0.06 0.06 0.15 -0.04 3.68 3.91 1d6nA1 PRO 154 HD3 0.10 0.29 0.10 -0.04 3.65 4.10 1d6nA1 LYS 155 H 0.02 -0.02 -0.11 -0.55 8.42 7.76 1d6nA1 LYS 155 HA 0.01 0.10 0.20 -0.75 4.32 3.87 1d6nA1 LYS 155 HB2 -0.01 0.16 -0.92 -0.04 1.87 1.06 1d6nA1 LYS 155 HB3 -0.01 -0.14 -0.39 -0.04 1.79 1.21 1d6nA1 LYS 155 HG2 -0.04 -0.01 -0.18 -0.04 1.46 1.19 1d6nA1 LYS 155 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1d6nA1 LYS 155 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 1d6nA1 LYS 155 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.56 1d6nA1 LYS 155 HE2 -0.02 -0.08 0.04 -0.04 2.99 2.89 1d6nA1 LYS 155 HE3 -0.02 0.40 0.15 -0.04 2.99 3.48 1d6nA1 MET 156 H 0.02 0.32 -0.44 -0.55 8.47 7.83 1d6nA1 MET 156 HA 0.03 0.12 0.45 -0.75 4.52 4.36 1d6nA1 MET 156 HB2 -0.00 0.17 -0.19 -0.04 2.15 2.09 1d6nA1 MET 156 HB3 0.01 -0.09 -0.14 -0.04 2.03 1.77 1d6nA1 MET 156 HG2 0.06 -0.03 -0.36 -0.04 2.63 2.25 1d6nA1 MET 156 HG3 0.04 -0.01 0.01 -0.04 2.56 2.56 1d6nA1 MET 156 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.05 1d6nA1 VAL 157 H 0.05 0.25 0.10 -0.55 8.24 8.09 1d6nA1 VAL 157 HA 0.07 0.15 0.98 -0.75 4.13 4.58 1d6nA1 VAL 157 HB 0.07 0.02 0.07 -0.04 2.12 2.24 1d6nA1 VAL 157 HG13 0.09 -0.02 -0.24 -0.04 0.97 0.75 1d6nA1 VAL 157 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.77 1d6nA1 LYS 158 H 0.10 0.28 0.05 -0.55 8.42 8.30 1d6nA1 LYS 158 HA 0.17 0.12 0.89 -0.75 4.32 4.74 1d6nA1 LYS 158 HB2 0.16 0.07 -0.00 -0.04 1.87 2.05 1d6nA1 LYS 158 HB3 0.51 0.07 -0.01 -0.04 1.79 2.32 1d6nA1 LYS 158 HG2 0.14 -0.12 -0.57 -0.04 1.46 0.87 1d6nA1 LYS 158 HG3 0.21 0.07 -0.15 -0.04 1.46 1.55 1d6nA1 LYS 158 HD2 0.38 0.02 0.01 -0.04 1.69 2.05 1d6nA1 LYS 158 HD3 0.14 0.07 0.11 -0.04 1.68 1.97 1d6nA1 LYS 158 HE2 0.17 0.03 -0.08 -0.04 2.99 3.07 1d6nA1 LYS 158 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.03 1d6nA1 VAL 159 H 0.17 0.07 0.17 -0.55 8.24 8.10 1d6nA1 VAL 159 HA 0.15 0.18 0.66 -0.75 4.13 4.36 1d6nA1 VAL 159 HB 0.07 -0.67 0.22 -0.04 2.12 1.69 1d6nA1 VAL 159 HG13 0.12 0.01 0.04 -0.04 0.97 1.10 1d6nA1 VAL 159 HG23 0.12 0.07 -0.00 -0.04 0.95 1.09 1d6nA1 ALA 160 H 0.15 0.16 0.21 -0.55 8.40 8.37 1d6nA1 ALA 160 HA 0.24 0.31 0.64 -0.75 4.34 4.78 1d6nA1 ALA 160 HB3 0.15 0.05 0.07 -0.04 1.41 1.65 1d6nA1 SER 161 H 0.24 0.58 0.16 -0.55 8.46 8.89 1d6nA1 SER 161 HA 0.23 0.29 0.68 -0.75 4.49 4.94 1d6nA1 SER 161 HB2 0.11 -0.02 -0.14 -0.04 3.95 3.86 1d6nA1 SER 161 HB3 0.09 0.06 -0.06 -0.04 3.93 3.99 1d6nA1 LEU 162 H -0.07 0.32 0.11 -0.55 8.37 8.18 1d6nA1 LEU 162 HA -0.26 0.06 0.52 -0.75 4.35 3.90 1d6nA1 LEU 162 HB2 -2.98 -0.08 0.15 -0.04 1.64 -1.32 1d6nA1 LEU 162 HB3 -0.54 0.27 0.27 -0.04 1.64 1.59 1d6nA1 LEU 162 HG -0.08 0.01 -0.14 -0.04 1.64 1.39 1d6nA1 LEU 162 HD13 -0.19 -0.02 0.07 -0.04 0.93 0.75 1d6nA1 LEU 162 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.86 1d6nA1 LEU 163 H -0.05 0.21 0.01 -0.55 8.37 7.99 1d6nA1 LEU 163 HA 0.13 0.14 0.88 -0.75 4.35 4.74 1d6nA1 LEU 163 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 1d6nA1 LEU 163 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 1d6nA1 LEU 163 HG -0.08 0.17 0.14 -0.04 1.64 1.83 1d6nA1 LEU 163 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1d6nA1 LEU 163 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.49 1d6nA1 VAL 164 H 0.09 0.40 -0.06 -0.55 8.24 8.11 1d6nA1 VAL 164 HA 0.05 -0.01 0.86 -0.75 4.13 4.27 1d6nA1 VAL 164 HB 0.04 0.08 0.35 -0.04 2.12 2.55 1d6nA1 VAL 164 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1d6nA1 VAL 164 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.93 1d6nA1 LYS 165 H 0.04 0.70 0.29 -0.55 8.42 8.91 1d6nA1 LYS 165 HA 0.06 0.52 1.02 -0.75 4.32 5.17 1d6nA1 LYS 165 HB2 0.03 -0.15 0.07 -0.04 1.87 1.77 1d6nA1 LYS 165 HB3 0.04 -0.10 0.36 -0.04 1.79 2.04 1d6nA1 LYS 165 HG2 0.04 -0.06 -0.08 -0.04 1.46 1.31 1d6nA1 LYS 165 HG3 0.04 0.58 0.19 -0.04 1.46 2.23 1d6nA1 LYS 165 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.61 1d6nA1 LYS 165 HD3 0.02 -0.17 0.05 -0.04 1.68 1.54 1d6nA1 LYS 165 HE2 0.04 -0.09 0.04 -0.04 2.99 2.95 1d6nA1 LYS 165 HE3 0.00 -0.10 0.20 -0.04 2.99 3.05 1d6nA1 ARG 166 H 0.05 0.38 0.04 -0.55 8.46 8.37 1d6nA1 ARG 166 HA 0.04 -0.04 0.34 -0.75 4.34 3.92 1d6nA1 ARG 166 HB2 0.03 0.02 0.00 -0.04 1.90 1.91 1d6nA1 ARG 166 HB3 0.04 0.00 -0.01 -0.04 1.80 1.79 1d6nA1 ARG 166 HG2 0.03 0.01 -0.26 -0.04 1.67 1.40 1d6nA1 ARG 166 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1d6nA1 ARG 166 HD2 0.03 -0.08 -0.12 -0.04 3.22 3.00 1d6nA1 ARG 166 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 1d6nA1 THR 167 H 0.03 0.24 0.16 -0.55 8.28 8.16 1d6nA1 THR 167 HA 0.03 0.10 0.60 -0.75 4.39 4.37 1d6nA1 THR 167 HB 0.04 0.13 -0.27 -0.04 4.32 4.18 1d6nA1 THR 167 HG23 0.04 -0.02 -0.37 -0.04 1.22 0.83 1d6nA1 PRO 168 HA 0.02 0.11 0.51 -0.51 4.44 4.57 1d6nA1 PRO 168 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 1d6nA1 PRO 168 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1d6nA1 PRO 168 HG2 0.02 -0.13 0.16 -0.04 2.03 2.04 1d6nA1 PRO 168 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1d6nA1 PRO 168 HD2 0.03 0.13 0.22 -0.04 3.68 4.03 1d6nA1 PRO 168 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 1d6nA1 ARG 169 H 0.03 0.11 -0.07 -0.55 8.46 7.98 1d6nA1 ARG 169 HA 0.02 0.10 0.50 -0.75 4.34 4.21 1d6nA1 ARG 169 HB2 0.03 -0.02 0.15 -0.04 1.90 2.01 1d6nA1 ARG 169 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 1d6nA1 ARG 169 HG2 0.02 -0.00 0.06 -0.04 1.67 1.70 1d6nA1 ARG 169 HG3 0.03 0.01 0.12 -0.04 1.67 1.78 1d6nA1 ARG 169 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1d6nA1 ARG 169 HD3 0.02 0.01 0.03 -0.04 3.22 3.23 1d6nA1 SER 170 H 0.03 0.41 0.17 -0.55 8.46 8.52 1d6nA1 SER 170 HA 0.05 0.05 0.83 -0.75 4.49 4.66 1d6nA1 SER 170 HB2 0.05 -0.11 0.02 -0.04 3.95 3.87 1d6nA1 SER 170 HB3 0.04 0.14 -0.14 -0.04 3.93 3.93 1d6nA1 VAL 171 H 0.06 0.85 0.36 -0.55 8.24 8.95 1d6nA1 VAL 171 HA 0.04 0.02 0.39 -0.75 4.13 3.82 1d6nA1 VAL 171 HB 0.07 0.02 0.27 -0.04 2.12 2.44 1d6nA1 VAL 171 HG13 0.05 -0.13 -0.15 -0.04 0.97 0.70 1d6nA1 VAL 171 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.85 1d6nA1 GLY 172 H 0.07 0.09 -0.40 -0.55 8.43 7.65 1d6nA1 GLY 172 HA2 0.05 0.06 0.26 -0.51 4.01 3.87 1d6nA1 GLY 172 HA3 0.06 0.18 0.80 -0.51 4.01 4.54 1d6nA1 TYR 173 H 0.20 -0.06 -0.33 -0.55 8.29 7.54 1d6nA1 TYR 173 HA 0.01 0.11 0.24 -0.75 4.56 4.17 1d6nA1 TYR 173 HB2 0.02 -0.02 -0.03 -0.04 3.06 2.99 1d6nA1 TYR 173 HB3 0.02 -0.06 -0.15 -0.04 2.98 2.75 1d6nA1 TYR 173 HD2 0.02 -0.02 -0.12 -0.04 7.15 6.99 1d6nA1 TYR 173 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.72 1d6nA1 LYS 174 H -1.03 0.14 -0.02 -0.55 8.42 6.97 1d6nA1 LYS 174 HA -0.15 0.17 0.76 -0.75 4.32 4.35 1d6nA1 LYS 174 HB2 -0.24 -0.03 0.09 -0.04 1.87 1.65 1d6nA1 LYS 174 HB3 -0.14 0.08 -0.01 -0.04 1.79 1.68 1d6nA1 LYS 174 HG2 -0.08 -0.04 -0.63 -0.04 1.46 0.66 1d6nA1 LYS 174 HG3 -0.09 -0.04 -0.08 -0.04 1.46 1.21 1d6nA1 LYS 174 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.52 1d6nA1 LYS 174 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 1d6nA1 LYS 174 HE2 -0.05 -0.02 0.06 -0.04 2.99 2.93 1d6nA1 LYS 174 HE3 -0.01 0.22 -0.12 -0.04 2.99 3.03 1d6nA1 PRO 175 HA -0.12 -0.05 0.32 -0.51 4.44 4.08 1d6nA1 PRO 175 HB2 -0.00 0.13 -0.25 -0.04 2.28 2.12 1d6nA1 PRO 175 HB3 0.05 -0.09 -0.15 -0.04 2.02 1.80 1d6nA1 PRO 175 HG2 0.04 0.03 -0.08 -0.04 2.03 1.98 1d6nA1 PRO 175 HG3 0.05 -0.06 -0.08 -0.04 2.03 1.91 1d6nA1 PRO 175 HD2 -0.05 0.20 0.05 -0.04 3.68 3.84 1d6nA1 PRO 175 HD3 -0.05 0.12 -0.14 -0.04 3.65 3.53 1d6nA1 ASP 176 H -0.03 -0.10 0.13 -0.55 8.40 7.85 1d6nA1 ASP 176 HA -0.31 0.24 0.57 -0.75 4.63 4.38 1d6nA1 ASP 176 HB2 0.03 -0.05 0.15 -0.04 2.71 2.80 1d6nA1 ASP 176 HB3 -0.44 0.12 0.14 -0.04 2.70 2.47 1d6nA1 PHE 177 H 0.06 -0.09 -0.45 -0.55 8.34 7.31 1d6nA1 PHE 177 HA 0.00 0.26 0.66 -0.75 4.62 4.79 1d6nA1 PHE 177 HB2 0.05 0.02 0.14 -0.04 3.15 3.31 1d6nA1 PHE 177 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 1d6nA1 PHE 177 HD2 0.02 0.10 -0.07 -0.04 7.28 7.29 1d6nA1 PHE 177 HE2 0.02 -0.06 -0.08 -0.04 7.38 7.22 1d6nA1 PHE 177 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 1d6nA1 VAL 178 H -0.00 0.49 -0.00 -0.55 8.24 8.17 1d6nA1 VAL 178 HA 0.07 0.04 0.81 -0.75 4.13 4.30 1d6nA1 VAL 178 HB -0.02 0.18 0.09 -0.04 2.12 2.32 1d6nA1 VAL 178 HG13 0.01 -0.07 -0.09 -0.04 0.97 0.79 1d6nA1 VAL 178 HG23 -0.02 -0.04 -0.20 -0.04 0.95 0.64 1d6nA1 GLY 179 H 0.04 0.28 0.26 -0.55 8.43 8.45 1d6nA1 GLY 179 HA2 -0.17 0.07 0.82 -0.51 4.01 4.23 1d6nA1 GLY 179 HA3 -0.15 -0.07 0.43 -0.51 4.01 3.71 1d6nA1 PHE 180 H 0.12 0.22 0.33 -0.55 8.34 8.47 1d6nA1 PHE 180 HA -0.03 0.67 0.85 -0.75 4.62 5.35 1d6nA1 PHE 180 HB2 -0.04 -0.13 0.19 -0.04 3.15 3.14 1d6nA1 PHE 180 HB3 -0.05 -0.14 0.20 -0.04 3.06 3.03 1d6nA1 PHE 180 HD2 -0.07 0.21 0.03 -0.04 7.28 7.40 1d6nA1 PHE 180 HE2 -0.07 -0.08 -0.03 -0.04 7.38 7.16 1d6nA1 PHE 180 HZ -0.05 -0.00 -0.19 -0.04 7.32 7.03 1d6nA1 GLU 181 H 0.16 0.17 0.09 -0.55 8.60 8.48 1d6nA1 GLU 181 HA 0.07 0.12 0.86 -0.75 4.29 4.58 1d6nA1 GLU 181 HB2 0.03 0.13 -0.15 -0.04 2.09 2.05 1d6nA1 GLU 181 HB3 0.03 -0.11 0.24 -0.04 1.99 2.11 1d6nA1 GLU 181 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1d6nA1 GLU 181 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1d6nA1 ILE 182 H 0.08 0.03 0.15 -0.55 8.25 7.96 1d6nA1 ILE 182 HA 0.04 0.09 0.71 -0.75 4.18 4.27 1d6nA1 ILE 182 HB 0.48 -0.00 0.04 -0.04 1.89 2.37 1d6nA1 ILE 182 HG12 0.07 -0.08 -0.11 -0.04 1.49 1.33 1d6nA1 ILE 182 HG13 0.10 0.20 -0.09 -0.04 1.21 1.39 1d6nA1 ILE 182 HG23 0.00 -0.03 0.03 -0.04 0.93 0.89 1d6nA1 ILE 182 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1d6nA1 PRO 183 HA 0.07 0.15 0.40 -0.51 4.44 4.55 1d6nA1 PRO 183 HB2 0.18 -0.07 0.06 -0.04 2.28 2.40 1d6nA1 PRO 183 HB3 0.08 0.01 0.22 -0.04 2.02 2.29 1d6nA1 PRO 183 HG2 0.14 -0.05 0.05 -0.04 2.03 2.12 1d6nA1 PRO 183 HG3 0.04 0.43 0.21 -0.04 2.03 2.68 1d6nA1 PRO 183 HD2 0.46 0.01 0.10 -0.04 3.68 4.21 1d6nA1 PRO 183 HD3 0.00 0.10 0.30 -0.04 3.65 4.00 1d6nA1 ASP 184 H 0.06 0.09 0.09 -0.55 8.40 8.10 1d6nA1 ASP 184 HA 0.04 0.26 1.00 -0.75 4.63 5.17 1d6nA1 ASP 184 HB2 0.04 0.02 0.18 -0.04 2.71 2.90 1d6nA1 ASP 184 HB3 0.04 -0.09 0.26 -0.04 2.70 2.87 1d6nA1 LYS 185 H -0.02 0.36 -0.03 -0.55 8.42 8.19 1d6nA1 LYS 185 HA 0.00 0.16 0.73 -0.75 4.32 4.46 1d6nA1 LYS 185 HB2 -0.33 -0.00 -0.16 -0.04 1.87 1.33 1d6nA1 LYS 185 HB3 -0.15 -0.04 0.02 -0.04 1.79 1.58 1d6nA1 LYS 185 HG2 -0.01 0.13 -0.30 -0.04 1.46 1.23 1d6nA1 LYS 185 HG3 -0.00 -0.02 -0.25 -0.04 1.46 1.14 1d6nA1 LYS 185 HD2 -0.23 -0.04 -0.10 -0.04 1.69 1.27 1d6nA1 LYS 185 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.53 1d6nA1 LYS 185 HE2 0.27 -0.00 -0.09 -0.04 2.99 3.13 1d6nA1 LYS 185 HE3 0.07 0.03 -0.08 -0.04 2.99 2.97 1d6nA1 PHE 186 H 0.08 0.17 0.08 -0.55 8.34 8.11 1d6nA1 PHE 186 HA -0.05 0.17 0.76 -0.75 4.62 4.74 1d6nA1 PHE 186 HB2 -0.08 -0.02 0.14 -0.04 3.15 3.15 1d6nA1 PHE 186 HB3 -0.13 -0.04 0.21 -0.04 3.06 3.06 1d6nA1 PHE 186 HD2 -0.10 -0.03 -0.06 -0.04 7.28 7.05 1d6nA1 PHE 186 HE2 0.22 0.03 0.06 -0.04 7.38 7.64 1d6nA1 PHE 186 HZ 0.20 -0.03 -0.03 -0.04 7.32 7.42 1d6nA1 VAL 187 H -0.23 0.27 0.05 -0.55 8.24 7.78 1d6nA1 VAL 187 HA -0.21 0.09 0.70 -0.75 4.13 3.96 1d6nA1 VAL 187 HB -0.14 0.17 -0.07 -0.04 2.12 2.05 1d6nA1 VAL 187 HG13 -0.47 -0.02 -0.12 -0.04 0.97 0.32 1d6nA1 VAL 187 HG23 -0.12 -0.01 0.00 -0.04 0.95 0.77 1d6nA1 VAL 188 H -0.08 0.90 0.18 -0.55 8.24 8.69 1d6nA1 VAL 188 HA 0.03 0.09 0.67 -0.75 4.13 4.17 1d6nA1 VAL 188 HB 0.26 -0.01 -0.14 -0.04 2.12 2.19 1d6nA1 VAL 188 HG13 0.23 -0.01 -0.48 -0.04 0.97 0.68 1d6nA1 VAL 188 HG23 -0.02 -0.03 -0.21 -0.04 0.95 0.66 1d6nA1 GLY 189 H 0.08 0.50 0.08 -0.55 8.43 8.55 1d6nA1 GLY 189 HA2 0.10 -0.12 0.27 -0.51 4.01 3.74 1d6nA1 GLY 189 HA3 0.06 0.34 0.58 -0.51 4.01 4.49 1d6nA1 TYR 190 H 0.07 0.23 0.14 -0.55 8.29 8.18 1d6nA1 TYR 190 HA -0.07 -0.07 0.39 -0.75 4.56 4.05 1d6nA1 TYR 190 HB2 -0.07 0.32 -0.09 -0.04 3.06 3.18 1d6nA1 TYR 190 HB3 -0.04 0.26 0.19 -0.04 2.98 3.35 1d6nA1 TYR 190 HD2 -0.16 0.03 0.13 -0.04 7.15 7.11 1d6nA1 TYR 190 HE2 0.07 -0.00 0.03 -0.04 6.85 6.91 1d6nA1 ALA 191 H -0.10 0.13 0.13 -0.55 8.40 8.01 1d6nA1 ALA 191 HA -0.13 -0.03 0.35 -0.75 4.34 3.77 1d6nA1 ALA 191 HB3 -0.24 0.09 0.09 -0.04 1.41 1.32 1d6nA1 LEU 192 H 0.03 0.06 -0.49 -0.55 8.37 7.42 1d6nA1 LEU 192 HA 0.00 0.05 0.26 -0.75 4.35 3.91 1d6nA1 LEU 192 HB2 0.01 -0.06 -0.11 -0.04 1.64 1.43 1d6nA1 LEU 192 HB3 -0.04 0.25 0.01 -0.04 1.64 1.82 1d6nA1 LEU 192 HG -0.04 0.04 -0.12 -0.04 1.64 1.48 1d6nA1 LEU 192 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 1d6nA1 LEU 192 HD23 0.00 0.39 -0.61 -0.04 0.89 0.64 1d6nA1 ASP 193 H 0.05 0.13 0.12 -0.55 8.40 8.15 1d6nA1 ASP 193 HA 0.21 0.44 0.83 -0.75 4.63 5.36 1d6nA1 ASP 193 HB2 0.12 -0.07 0.10 -0.04 2.71 2.81 1d6nA1 ASP 193 HB3 0.12 0.01 -0.12 -0.04 2.70 2.67 1d6nA1 TYR 194 H 0.20 0.41 0.03 -0.55 8.29 8.38 1d6nA1 TYR 194 HA 0.17 0.06 0.40 -0.75 4.56 4.44 1d6nA1 TYR 194 HB2 0.24 0.08 -0.16 -0.04 3.06 3.18 1d6nA1 TYR 194 HB3 -0.07 -0.05 -0.03 -0.04 2.98 2.79 1d6nA1 TYR 194 HD2 0.27 -0.03 -0.06 -0.04 7.15 7.29 1d6nA1 TYR 194 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.70 1d6nA1 ASN 195 H -0.04 0.17 -0.01 -0.55 8.53 8.10 1d6nA1 ASN 195 HA -0.12 -0.01 0.35 -0.75 4.76 4.22 1d6nA1 ASN 195 HB2 -0.22 0.02 0.08 -0.04 2.88 2.71 1d6nA1 ASN 195 HB3 -0.26 0.04 0.07 -0.04 2.79 2.59 1d6nA1 ASN 195 HD21 -0.93 0.04 -0.24 -0.04 7.03 5.85 1d6nA1 ASN 195 HD22 -1.08 -0.39 -0.82 -0.04 7.74 5.41 1d6nA1 GLU 196 H -0.08 0.02 -0.09 -0.55 8.60 7.91 1d6nA1 GLU 196 HA -0.08 -0.06 0.23 -0.75 4.29 3.63 1d6nA1 GLU 196 HB2 -0.32 0.14 -0.17 -0.04 2.09 1.70 1d6nA1 GLU 196 HB3 -0.22 -0.02 0.18 -0.04 1.99 1.89 1d6nA1 GLU 196 HG2 -0.12 -0.01 -0.07 -0.04 2.34 2.10 1d6nA1 GLU 196 HG3 -0.11 0.03 -0.00 -0.04 2.34 2.21 1d6nA1 TYR 197 H 0.00 0.05 -0.42 -0.55 8.29 7.38 1d6nA1 TYR 197 HA -0.07 0.05 0.67 -0.75 4.56 4.45 1d6nA1 TYR 197 HB2 -0.56 0.46 -0.01 -0.04 3.06 2.91 1d6nA1 TYR 197 HB3 -0.75 -0.14 0.02 -0.04 2.98 2.07 1d6nA1 TYR 197 HD2 -0.89 -0.05 0.08 -0.04 7.15 6.25 1d6nA1 TYR 197 HE2 -0.26 -0.03 0.02 -0.04 6.85 6.55 1d6nA1 PHE 198 H 0.29 0.14 0.06 -0.55 8.34 8.27 1d6nA1 PHE 198 HA 0.75 -0.04 0.30 -0.75 4.62 4.87 1d6nA1 PHE 198 HB2 0.14 0.10 -0.11 -0.04 3.15 3.24 1d6nA1 PHE 198 HB3 0.14 0.04 -0.02 -0.04 3.06 3.18 1d6nA1 PHE 198 HD2 -0.72 -0.04 -0.08 -0.04 7.28 6.40 1d6nA1 PHE 198 HE2 -0.42 -0.00 -0.10 -0.04 7.38 6.81 1d6nA1 PHE 198 HZ -0.13 -0.03 -0.05 -0.04 7.32 7.06 1d6nA1 ARG 199 H 0.39 -0.22 0.05 -0.55 8.46 8.12 1d6nA1 ARG 199 HA 0.15 0.19 0.71 -0.75 4.34 4.64 1d6nA1 ARG 199 HB2 0.13 -0.02 0.02 -0.04 1.90 1.99 1d6nA1 ARG 199 HB3 0.16 0.12 -0.36 -0.04 1.80 1.68 1d6nA1 ARG 199 HG2 0.17 0.02 -0.16 -0.04 1.67 1.66 1d6nA1 ARG 199 HG3 0.12 0.02 -0.33 -0.04 1.67 1.44 1d6nA1 ARG 199 HD2 0.10 0.03 -0.09 -0.04 3.22 3.22 1d6nA1 ARG 199 HD3 0.14 -0.04 -0.10 -0.04 3.22 3.18 1d6nA1 ASP 200 H 0.12 -0.06 0.08 -0.55 8.40 8.00 1d6nA1 ASP 200 HA 0.01 0.18 0.62 -0.75 4.63 4.69 1d6nA1 ASP 200 HB2 -0.05 0.05 0.24 -0.04 2.71 2.91 1d6nA1 ASP 200 HB3 0.03 0.07 0.11 -0.04 2.70 2.86 1d6nA1 LEU 201 H 0.03 0.27 -1.12 -0.55 8.37 7.00 1d6nA1 LEU 201 HA -0.14 0.17 0.88 -0.75 4.35 4.51 1d6nA1 LEU 201 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.54 1d6nA1 LEU 201 HB3 0.14 -0.09 -0.12 -0.04 1.64 1.53 1d6nA1 LEU 201 HG 0.04 0.08 -0.09 -0.04 1.64 1.62 1d6nA1 LEU 201 HD13 -0.04 -0.11 0.05 -0.04 0.93 0.78 1d6nA1 LEU 201 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1d6nA1 ASN 202 H -0.16 0.23 0.09 -0.55 8.53 8.14 1d6nA1 ASN 202 HA -0.05 0.04 0.41 -0.75 4.76 4.41 1d6nA1 ASN 202 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 1d6nA1 ASN 202 HB3 -0.46 0.01 0.12 -0.04 2.79 2.42 1d6nA1 ASN 202 HD21 0.05 0.05 0.02 -0.04 7.03 7.12 1d6nA1 ASN 202 HD22 0.09 0.00 0.03 -0.04 7.74 7.82 1d6nA1 HIS 203 H -0.15 0.04 -0.24 -0.55 8.41 7.51 1d6nA1 HIS 203 HA -0.00 0.16 0.63 -0.75 4.63 4.67 1d6nA1 HIS 203 HB2 0.00 0.01 0.09 -0.04 3.26 3.33 1d6nA1 HIS 203 HB3 -0.04 0.09 -0.09 -0.04 3.20 3.12 1d6nA1 HIS 203 HD2 0.16 0.01 -0.25 -0.04 6.97 6.85 1d6nA1 HIS 203 HE1 0.23 -0.04 -0.04 -0.04 7.75 7.85 1d6nA1 VAL 204 H 0.03 0.26 0.03 -0.55 8.24 8.02 1d6nA1 VAL 204 HA 0.03 0.20 0.10 -0.75 4.13 3.71 1d6nA1 VAL 204 HB -0.03 -0.19 0.16 -0.04 2.12 2.01 1d6nA1 VAL 204 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 1d6nA1 VAL 204 HG23 -0.00 0.14 0.03 -0.04 0.95 1.07 1d6nA1 CYS 205 H 0.02 0.82 -0.19 -0.55 8.50 8.59 1d6nA1 CYS 205 HA -0.02 -0.41 0.48 -0.75 4.58 3.87 1d6nA1 CYS 205 HB2 -0.10 0.11 0.02 -0.04 2.97 2.96 1d6nA1 CYS 205 HB3 -0.04 -0.09 -0.03 -0.04 2.97 2.77 1d6nA1 VAL 206 H -0.11 0.44 0.34 -0.55 8.24 8.35 1d6nA1 VAL 206 HA -0.19 0.22 0.92 -0.75 4.13 4.32 1d6nA1 VAL 206 HB -0.14 -0.12 0.10 -0.04 2.12 1.92 1d6nA1 VAL 206 HG13 -0.14 0.04 -0.10 -0.04 0.97 0.74 1d6nA1 VAL 206 HG23 -0.50 -0.00 -0.12 -0.04 0.95 0.28 1d6nA1 ILE 207 H -0.05 0.49 0.25 -0.55 8.25 8.39 1d6nA1 ILE 207 HA -0.06 0.14 0.82 -0.75 4.18 4.33 1d6nA1 ILE 207 HB -0.05 -0.03 0.10 -0.04 1.89 1.86 1d6nA1 ILE 207 HG12 0.17 -0.04 -0.16 -0.04 1.49 1.42 1d6nA1 ILE 207 HG13 0.04 0.27 0.18 -0.04 1.21 1.66 1d6nA1 ILE 207 HG23 0.19 -0.00 -0.10 -0.04 0.93 0.97 1d6nA1 ILE 207 HD13 0.13 -0.03 -0.13 -0.04 0.88 0.82 1d6nA1 SER 208 H -0.04 0.56 0.36 -0.55 8.46 8.80 1d6nA1 SER 208 HA -0.04 0.06 0.30 -0.75 4.49 4.05 1d6nA1 SER 208 HB2 -0.03 -0.00 -0.13 -0.04 3.95 3.75 1d6nA1 SER 208 HB3 -0.04 0.05 -1.09 -0.04 3.93 2.82 1d6nA1 GLU 209 H -0.03 0.21 0.06 -0.55 8.60 8.28 1d6nA1 GLU 209 HA -0.05 0.14 0.49 -0.75 4.29 4.11 1d6nA1 GLU 209 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 1d6nA1 GLU 209 HB3 -0.03 0.02 0.16 -0.04 1.99 2.10 1d6nA1 GLU 209 HG2 -0.03 0.00 0.14 -0.04 2.34 2.41 1d6nA1 GLU 209 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 1d6nA1 THR 210 H -0.05 0.22 -1.17 -0.55 8.28 6.74 1d6nA1 THR 210 HA -0.05 0.22 0.69 -0.75 4.39 4.50 1d6nA1 THR 210 HB -0.04 0.03 0.00 -0.04 4.32 4.27 1d6nA1 THR 210 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.93 1d6nA1 GLY 211 H -0.05 0.30 0.09 -0.55 8.43 8.23 1d6nA1 GLY 211 HA2 -0.24 0.06 0.31 -0.51 4.01 3.63 1d6nA1 GLY 211 HA3 -0.03 0.11 0.38 -0.51 4.01 3.97 1d6nA1 LYS 212 H -0.07 -0.02 -1.00 -0.55 8.42 6.77 1d6nA1 LYS 212 HA -0.17 0.06 0.36 -0.75 4.32 3.82 1d6nA1 LYS 212 HB2 -0.09 0.43 0.06 -0.04 1.87 2.23 1d6nA1 LYS 212 HB3 -0.07 -0.08 -0.04 -0.04 1.79 1.56 1d6nA1 LYS 212 HG2 -0.10 -0.02 -0.07 -0.04 1.46 1.22 1d6nA1 LYS 212 HG3 -0.11 -0.04 -0.13 -0.04 1.46 1.15 1d6nA1 LYS 212 HD2 -0.38 -0.03 0.00 -0.04 1.69 1.24 1d6nA1 LYS 212 HD3 -0.16 0.12 -0.04 -0.04 1.68 1.56 1d6nA1 LYS 212 HE2 -0.14 0.01 -0.01 -0.04 2.99 2.81 1d6nA1 LYS 212 HE3 -0.25 -0.03 -0.02 -0.04 2.99 2.64 1d6nA1 ALA 213 H -0.07 0.65 -0.08 -0.55 8.40 8.34 1d6nA1 ALA 213 HA -0.01 0.10 0.70 -0.75 4.34 4.37 1d6nA1 ALA 213 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1d6nA1 LYS 214 H -0.21 0.20 -0.71 -0.55 8.42 7.15 1d6nA1 LYS 214 HA -0.21 0.11 0.54 -0.75 4.32 4.00 1d6nA1 LYS 214 HB2 -0.32 -0.07 -0.06 -0.04 1.87 1.38 1d6nA1 LYS 214 HB3 -0.83 0.18 0.11 -0.04 1.79 1.20 1d6nA1 LYS 214 HG2 -0.44 -0.07 -0.00 -0.04 1.46 0.90 1d6nA1 LYS 214 HG3 -1.38 0.04 -0.03 -0.04 1.46 0.04 1d6nA1 LYS 214 HD2 -0.17 0.07 0.18 -0.04 1.69 1.73 1d6nA1 LYS 214 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.48 1d6nA1 LYS 214 HE2 0.09 0.01 0.04 -0.04 2.99 3.10 1d6nA1 LYS 214 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1d6nA1 TYR 215 H -0.02 0.12 -0.53 -0.55 8.29 7.31 1d6nA1 TYR 215 HA -0.01 0.15 0.49 -0.75 4.56 4.44 1d6nA1 TYR 215 HB2 -0.19 -0.02 -0.03 -0.04 3.06 2.78 1d6nA1 TYR 215 HB3 -0.07 0.01 0.08 -0.04 2.98 2.95 1d6nA1 TYR 215 HD2 0.14 0.06 -0.03 -0.04 7.15 7.29 1d6nA1 TYR 215 HE2 -0.63 -0.06 -0.05 -0.04 6.85 6.06 1d6nA1 LYS 216 H 0.03 0.15 -0.18 -0.55 8.42 7.86 1d6nA1 LYS 216 HA 0.04 -0.01 0.37 -0.75 4.32 3.97 1d6nA1 LYS 216 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1d6nA1 LYS 216 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1d6nA1 LYS 216 HG2 -0.01 0.38 -0.30 -0.04 1.46 1.49 1d6nA1 LYS 216 HG3 -0.00 -0.10 0.01 -0.04 1.46 1.32 1d6nA1 LYS 216 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.56 1d6nA1 LYS 216 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1d6nA1 LYS 216 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1d6nA1 LYS 216 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1d6nA1 ALA 217 H -0.02 0.01 0.11 -0.55 8.40 7.95 1d6nA1 ALA 217 HA -0.05 0.17 0.28 -0.75 4.34 3.98 1d6nA1 ALA 217 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47