============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 3 0.840 -26.364 7.391 25.698 -99.200 -91.000 HIS 18 0.900 -11.111 15.370 18.825 -99.200 -91.000 TYR 19 0.840 -11.646 11.263 22.011 -99.200 -91.000 PHE 33 1.000 -9.657 4.177 17.995 -99.200 -91.000 TYR 45 0.840 -15.189 -3.231 20.542 -99.200 -91.000 PHE 52 1.000 -18.571 7.467 22.214 -99.200 -91.000 TRP 64 1.040 -16.645 11.970 18.842 -99.200 -91.000 TRP6 64 1.020 -14.877 12.587 17.403 -99.200 -91.000 HIS 77 0.900 -11.986 -10.366 25.156 -99.200 -91.000 HIS 85 0.900 -6.909 -11.072 21.015 -99.200 -91.000 TYR 103 0.840 -18.703 -23.896 -20.090 -99.200 -91.000 PHE 104 1.000 -15.032 -21.438 -22.106 -99.200 -91.000 TYR 113 0.840 5.146 -21.945 7.679 -99.200 -91.000 HIS 118 0.900 9.623 -14.811 6.256 -99.200 -91.000 HIS 151 0.900 4.402 -20.853 -3.827 -99.200 -91.000 TYR 161 0.840 -15.173 -29.549 -12.693 -99.200 -91.000 TRP 164 1.040 -11.646 -36.692 -9.977 -99.200 -91.000 TRP6 164 1.020 -10.476 -35.171 -8.599 -99.200 -91.000 HIS 179 0.900 -9.123 -25.761 0.237 -99.200 -91.000 PHE 203 1.000 -14.023 -26.326 0.942 -99.200 -91.000 TYR 209 0.840 -11.534 -30.327 4.712 -99.200 -91.000 PHE 210 1.000 -11.217 -32.614 9.131 -99.200 -91.000 TYR 212 0.840 -17.834 -34.365 0.519 -99.200 -91.000 HIS 225 0.900 -7.032 -23.473 14.050 -99.200 -91.000 HIS 234 0.900 -1.687 -15.989 9.532 -99.200 -91.000 TYR 246 0.840 1.339 -15.547 -11.199 -99.200 -91.000 PHE 248 1.000 -9.309 -19.556 -13.337 -99.200 -91.000 HIS 294 0.900 -20.892 -29.671 -13.319 -99.200 -91.000 PHE 295 1.000 -19.921 -24.499 -14.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0bA1 SER 2 HA -0.04 -0.09 0.26 -0.75 4.49 3.88 2d0bA1 SER 2 HB2 -0.06 -0.05 0.05 -0.04 3.95 3.85 2d0bA1 SER 2 HB3 -0.02 -0.05 0.11 -0.04 3.93 3.93 2d0bA1 ASN 3 H -0.02 0.09 0.21 -0.55 8.53 8.26 2d0bA1 ASN 3 HA 0.18 0.03 0.71 -0.75 4.76 4.94 2d0bA1 ASN 3 HB2 0.03 0.06 0.13 -0.04 2.88 3.06 2d0bA1 ASN 3 HB3 0.10 0.34 0.30 -0.04 2.79 3.49 2d0bA1 ASN 3 HD21 0.02 -0.07 0.05 -0.04 7.03 7.00 2d0bA1 ASN 3 HD22 0.02 0.14 0.03 -0.04 7.74 7.88 2d0bA1 TYR 4 H 0.35 0.44 0.35 -0.55 8.29 8.88 2d0bA1 TYR 4 HA 0.06 0.17 1.15 -0.75 4.56 5.18 2d0bA1 TYR 4 HB2 0.03 -0.08 -0.05 -0.04 3.06 2.93 2d0bA1 TYR 4 HB3 0.02 0.06 -0.13 -0.04 2.98 2.89 2d0bA1 TYR 4 HD2 0.02 0.02 -0.33 -0.04 7.15 6.82 2d0bA1 TYR 4 HE2 0.01 0.08 0.02 -0.04 6.85 6.92 2d0bA1 VAL 5 H 0.13 0.67 0.30 -0.55 8.24 8.79 2d0bA1 VAL 5 HA 0.24 0.28 1.14 -0.75 4.13 5.05 2d0bA1 VAL 5 HB 0.05 -0.03 -0.03 -0.04 2.12 2.08 2d0bA1 VAL 5 HG13 0.05 0.00 -0.13 -0.04 0.97 0.86 2d0bA1 VAL 5 HG23 0.05 -0.03 -0.27 -0.04 0.95 0.66 2d0bA1 ILE 6 H 0.18 0.66 0.41 -0.55 8.25 8.94 2d0bA1 ILE 6 HA 0.10 0.13 0.77 -0.75 4.18 4.42 2d0bA1 ILE 6 HB 0.23 0.00 -0.08 -0.04 1.89 2.01 2d0bA1 ILE 6 HG12 0.11 0.00 -0.02 -0.04 1.49 1.53 2d0bA1 ILE 6 HG13 0.18 -0.07 -0.81 -0.04 1.21 0.47 2d0bA1 ILE 6 HG23 0.11 0.02 -0.07 -0.04 0.93 0.95 2d0bA1 ILE 6 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 2d0bA1 GLN 7 H 0.07 0.21 0.13 -0.55 8.47 8.34 2d0bA1 GLN 7 HA 0.05 0.16 0.80 -0.75 4.36 4.61 2d0bA1 GLN 7 HB2 0.04 -0.02 -0.02 -0.04 2.15 2.11 2d0bA1 GLN 7 HB3 0.04 -0.01 0.15 -0.04 2.02 2.17 2d0bA1 GLN 7 HG2 0.03 -0.03 -0.06 -0.04 2.40 2.29 2d0bA1 GLN 7 HG3 0.04 -0.02 -0.32 -0.04 2.39 2.04 2d0bA1 GLN 7 HE21 0.02 0.44 0.14 -0.04 6.97 7.53 2d0bA1 GLN 7 HE22 0.03 -0.09 -0.08 -0.04 7.69 7.51 2d0bA1 ALA 8 H 0.04 0.86 0.22 -0.55 8.40 8.98 2d0bA1 ALA 8 HA 0.06 0.10 0.97 -0.75 4.34 4.72 2d0bA1 ALA 8 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.36 2d0bA1 ASP 9 H 0.05 0.09 0.17 -0.55 8.40 8.16 2d0bA1 ASP 9 HA 0.04 0.22 0.56 -0.75 4.63 4.69 2d0bA1 ASP 9 HB2 0.03 -0.05 0.21 -0.04 2.71 2.86 2d0bA1 ASP 9 HB3 0.04 0.13 0.13 -0.04 2.70 2.95 2d0bA1 GLN 10 H 0.03 0.19 0.17 -0.55 8.47 8.31 2d0bA1 GLN 10 HA 0.04 0.16 0.38 -0.75 4.36 4.19 2d0bA1 GLN 10 HB2 0.03 0.05 0.14 -0.04 2.15 2.34 2d0bA1 GLN 10 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2d0bA1 GLN 10 HG2 0.02 0.04 -0.01 -0.04 2.40 2.42 2d0bA1 GLN 10 HG3 0.03 -0.00 -0.13 -0.04 2.39 2.24 2d0bA1 GLN 10 HE21 0.04 0.06 -0.02 -0.04 6.97 7.01 2d0bA1 GLN 10 HE22 0.03 -0.05 0.02 -0.04 7.69 7.65 2d0bA1 GLN 11 H 0.04 0.08 -0.10 -0.55 8.47 7.94 2d0bA1 GLN 11 HA 0.04 0.12 0.42 -0.75 4.36 4.19 2d0bA1 GLN 11 HB2 0.04 0.03 0.08 -0.04 2.15 2.27 2d0bA1 GLN 11 HB3 0.05 -0.06 0.07 -0.04 2.02 2.04 2d0bA1 GLN 11 HG2 0.05 0.04 -0.04 -0.04 2.40 2.41 2d0bA1 GLN 11 HG3 0.07 0.03 -0.30 -0.04 2.39 2.15 2d0bA1 GLN 11 HE21 0.05 0.05 0.00 -0.04 6.97 7.03 2d0bA1 GLN 11 HE22 0.07 -0.06 0.04 -0.04 7.69 7.70 2d0bA1 LEU 12 H 0.06 0.01 -0.30 -0.55 8.37 7.59 2d0bA1 LEU 12 HA 0.11 0.11 0.39 -0.75 4.35 4.20 2d0bA1 LEU 12 HB2 0.08 -0.13 0.13 -0.04 1.64 1.68 2d0bA1 LEU 12 HB3 0.06 0.06 0.01 -0.04 1.64 1.73 2d0bA1 LEU 12 HG 0.19 0.06 0.03 -0.04 1.64 1.88 2d0bA1 LEU 12 HD13 0.13 0.01 -0.04 -0.04 0.93 0.99 2d0bA1 LEU 12 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.83 2d0bA1 LEU 13 H 0.04 0.55 -0.24 -0.55 8.37 8.19 2d0bA1 LEU 13 HA 0.07 0.02 0.32 -0.75 4.35 4.01 2d0bA1 LEU 13 HB2 0.06 0.06 0.10 -0.04 1.64 1.81 2d0bA1 LEU 13 HB3 0.13 -0.03 -0.08 -0.04 1.64 1.63 2d0bA1 LEU 13 HG 0.04 0.16 -0.18 -0.04 1.64 1.61 2d0bA1 LEU 13 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 2d0bA1 LEU 13 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2d0bA1 ASP 14 H 0.04 0.54 -0.17 -0.55 8.40 8.26 2d0bA1 ASP 14 HA -0.03 0.03 0.39 -0.75 4.63 4.26 2d0bA1 ASP 14 HB2 0.03 0.07 0.14 -0.04 2.71 2.90 2d0bA1 ASP 14 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.63 2d0bA1 ALA 15 H 0.05 0.52 -0.18 -0.55 8.40 8.24 2d0bA1 ALA 15 HA 0.11 0.00 0.37 -0.75 4.34 4.06 2d0bA1 ALA 15 HB3 0.23 0.02 0.09 -0.04 1.41 1.71 2d0bA1 LEU 16 H -0.13 0.62 -0.16 -0.55 8.37 8.16 2d0bA1 LEU 16 HA -0.64 -0.00 0.34 -0.75 4.35 3.29 2d0bA1 LEU 16 HB2 0.01 0.11 0.11 -0.04 1.64 1.84 2d0bA1 LEU 16 HB3 -0.00 -0.06 -0.11 -0.04 1.64 1.43 2d0bA1 LEU 16 HG -0.74 0.07 -0.01 -0.04 1.64 0.92 2d0bA1 LEU 16 HD13 -0.17 -0.04 -0.17 -0.04 0.93 0.51 2d0bA1 LEU 16 HD23 -1.47 -0.01 -0.08 -0.04 0.89 -0.72 2d0bA1 ARG 17 H -0.16 0.53 -0.18 -0.55 8.46 8.10 2d0bA1 ARG 17 HA -0.73 0.00 0.34 -0.75 4.34 3.20 2d0bA1 ARG 17 HB2 -1.18 -0.01 0.04 -0.04 1.90 0.72 2d0bA1 ARG 17 HB3 -0.37 0.04 0.08 -0.04 1.80 1.51 2d0bA1 ARG 17 HG2 -0.44 0.03 -0.16 -0.04 1.67 1.05 2d0bA1 ARG 17 HG3 -1.28 -0.04 -0.06 -0.04 1.67 0.25 2d0bA1 ARG 17 HD2 -0.25 -0.01 -0.07 -0.04 3.22 2.85 2d0bA1 ARG 17 HD3 -0.22 -0.02 -0.09 -0.04 3.22 2.85 2d0bA1 ALA 18 H -0.08 0.60 -0.11 -0.55 8.40 8.26 2d0bA1 ALA 18 HA -0.05 0.00 0.35 -0.75 4.34 3.89 2d0bA1 ALA 18 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 2d0bA1 HIS 19 H 0.15 0.58 -0.23 -0.55 8.41 8.36 2d0bA1 HIS 19 HA 0.02 -0.05 0.36 -0.75 4.63 4.20 2d0bA1 HIS 19 HB2 0.33 0.12 0.10 -0.04 3.26 3.77 2d0bA1 HIS 19 HB3 -0.04 -0.01 0.15 -0.04 3.20 3.24 2d0bA1 HIS 19 HD2 -0.90 -0.02 -0.13 -0.04 6.97 5.86 2d0bA1 HIS 19 HE1 -0.13 -0.03 -0.02 -0.04 7.75 7.52 2d0bA1 TYR 20 H 0.20 0.35 -0.07 -0.55 8.29 8.21 2d0bA1 TYR 20 HA 0.05 -0.03 0.45 -0.75 4.56 4.28 2d0bA1 TYR 20 HB2 0.07 0.05 0.11 -0.04 3.06 3.26 2d0bA1 TYR 20 HB3 0.08 -0.03 -0.05 -0.04 2.98 2.94 2d0bA1 TYR 20 HD2 0.14 0.18 0.03 -0.04 7.15 7.46 2d0bA1 TYR 20 HE2 0.11 -0.02 -0.04 -0.04 6.85 6.85 2d0bA1 GLU 21 H 0.02 0.13 0.26 -0.55 8.60 8.46 2d0bA1 GLU 21 HA 0.01 0.06 0.47 -0.75 4.29 4.08 2d0bA1 GLU 21 HB2 0.00 -0.04 0.20 -0.04 2.09 2.21 2d0bA1 GLU 21 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2d0bA1 GLU 21 HG2 -0.04 0.20 0.10 -0.04 2.34 2.56 2d0bA1 GLU 21 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.29 2d0bA1 GLY 22 H 0.01 0.12 0.23 -0.55 8.43 8.24 2d0bA1 GLY 22 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2d0bA1 GLY 22 HA3 0.02 0.10 0.65 -0.51 4.01 4.27 2d0bA1 ALA 23 H 0.01 0.17 0.06 -0.55 8.40 8.10 2d0bA1 ALA 23 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2d0bA1 ALA 23 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2d0bA1 LEU 24 H 0.04 0.70 0.48 -0.55 8.37 9.04 2d0bA1 LEU 24 HA 0.01 0.11 0.86 -0.75 4.35 4.57 2d0bA1 LEU 24 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.74 2d0bA1 LEU 24 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 2d0bA1 LEU 24 HG 0.00 0.05 0.10 -0.04 1.64 1.76 2d0bA1 LEU 24 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 2d0bA1 LEU 24 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2d0bA1 SER 25 H 0.01 0.03 0.22 -0.55 8.46 8.17 2d0bA1 SER 25 HA 0.04 0.20 0.77 -0.75 4.49 4.75 2d0bA1 SER 25 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2d0bA1 SER 25 HB3 0.04 0.07 -0.12 -0.04 3.93 3.87 2d0bA1 ASP 26 H 0.01 -0.00 0.13 -0.55 8.40 7.99 2d0bA1 ASP 26 HA 0.01 0.20 0.89 -0.75 4.63 4.98 2d0bA1 ASP 26 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 2d0bA1 ASP 26 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2d0bA1 ARG 27 H 0.03 0.13 0.13 -0.55 8.46 8.20 2d0bA1 ARG 27 HA 0.06 0.03 0.32 -0.75 4.34 4.00 2d0bA1 ARG 27 HB2 0.02 0.10 -0.13 -0.04 1.90 1.85 2d0bA1 ARG 27 HB3 0.03 -0.00 0.13 -0.04 1.80 1.92 2d0bA1 ARG 27 HG2 0.02 -0.08 -0.04 -0.04 1.67 1.53 2d0bA1 ARG 27 HG3 0.02 0.01 -0.05 -0.04 1.67 1.61 2d0bA1 ARG 27 HD2 0.05 0.02 0.06 -0.04 3.22 3.30 2d0bA1 ARG 27 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 2d0bA1 LEU 28 H 0.06 0.09 -0.22 -0.55 8.37 7.76 2d0bA1 LEU 28 HA -0.01 0.20 0.73 -0.75 4.35 4.51 2d0bA1 LEU 28 HB2 0.00 0.05 -0.22 -0.04 1.64 1.43 2d0bA1 LEU 28 HB3 -0.07 -0.00 -0.12 -0.04 1.64 1.40 2d0bA1 LEU 28 HG -0.00 -0.06 -0.70 -0.04 1.64 0.84 2d0bA1 LEU 28 HD13 -0.06 0.06 -0.37 -0.04 0.93 0.52 2d0bA1 LEU 28 HD23 -0.04 0.02 -0.26 -0.04 0.89 0.57 2d0bA1 PRO 29 HA 0.06 0.02 0.37 -0.51 4.44 4.38 2d0bA1 PRO 29 HB2 -0.04 0.06 -0.46 -0.04 2.28 1.80 2d0bA1 PRO 29 HB3 -0.29 0.04 -0.09 -0.04 2.02 1.65 2d0bA1 PRO 29 HG2 -0.04 -0.06 -0.14 -0.04 2.03 1.74 2d0bA1 PRO 29 HG3 -0.05 0.13 -0.17 -0.04 2.03 1.89 2d0bA1 PRO 29 HD2 -0.10 0.08 0.07 -0.04 3.68 3.69 2d0bA1 PRO 29 HD3 -0.08 0.18 0.07 -0.04 3.65 3.78 2d0bA1 ALA 30 H 0.63 0.07 0.12 -0.55 8.40 8.68 2d0bA1 ALA 30 HA 0.07 0.12 0.39 -0.75 4.34 4.17 2d0bA1 ALA 30 HB3 -0.12 -0.01 0.02 -0.04 1.41 1.25 2d0bA1 GLY 31 H 0.16 0.25 0.16 -0.55 8.43 8.45 2d0bA1 GLY 31 HA2 0.12 -0.01 0.39 -0.51 4.01 4.00 2d0bA1 GLY 31 HA3 0.18 0.05 0.74 -0.51 4.01 4.47 2d0bA1 ALA 32 H 0.10 0.56 -0.38 -0.55 8.40 8.13 2d0bA1 ALA 32 HA -0.48 0.02 0.49 -0.75 4.34 3.62 2d0bA1 ALA 32 HB3 -0.34 0.01 -0.10 -0.04 1.41 0.95 2d0bA1 LEU 33 H -0.35 0.89 0.49 -0.55 8.37 8.86 2d0bA1 LEU 33 HA 0.02 0.10 0.71 -0.75 4.35 4.42 2d0bA1 LEU 33 HB2 -0.15 0.01 0.02 -0.04 1.64 1.48 2d0bA1 LEU 33 HB3 0.24 -0.01 -0.03 -0.04 1.64 1.79 2d0bA1 LEU 33 HG -0.04 -0.09 -0.21 -0.04 1.64 1.27 2d0bA1 LEU 33 HD13 0.06 -0.00 -0.21 -0.04 0.93 0.73 2d0bA1 LEU 33 HD23 0.04 0.00 -0.07 -0.04 0.89 0.83 2d0bA1 PHE 34 H -0.54 0.23 0.29 -0.55 8.34 7.78 2d0bA1 PHE 34 HA -0.09 0.25 0.58 -0.75 4.62 4.61 2d0bA1 PHE 34 HB2 -0.07 0.05 0.09 -0.04 3.15 3.17 2d0bA1 PHE 34 HB3 -0.06 0.12 -0.09 -0.04 3.06 2.99 2d0bA1 PHE 34 HD2 -0.09 0.02 -0.35 -0.04 7.28 6.82 2d0bA1 PHE 34 HE2 -0.10 0.01 -0.21 -0.04 7.38 7.03 2d0bA1 PHE 34 HZ -0.13 0.03 -0.07 -0.04 7.32 7.11 2d0bA1 ALA 35 H 0.07 0.61 0.38 -0.55 8.40 8.92 2d0bA1 ALA 35 HA -0.20 0.37 1.09 -0.75 4.34 4.85 2d0bA1 ALA 35 HB3 -0.11 -0.02 -0.01 -0.04 1.41 1.22 2d0bA1 VAL 36 H -0.15 0.51 0.39 -0.55 8.24 8.43 2d0bA1 VAL 36 HA -0.03 0.19 1.06 -0.75 4.13 4.59 2d0bA1 VAL 36 HB -0.35 -0.09 0.23 -0.04 2.12 1.87 2d0bA1 VAL 36 HG13 -0.23 -0.00 -0.10 -0.04 0.97 0.60 2d0bA1 VAL 36 HG23 -0.15 0.04 -0.13 -0.04 0.95 0.66 2d0bA1 LYS 37 H -0.02 0.26 0.08 -0.55 8.42 8.19 2d0bA1 LYS 37 HA -0.03 0.09 0.54 -0.75 4.32 4.16 2d0bA1 LYS 37 HB2 -0.00 -0.01 0.18 -0.04 1.87 1.99 2d0bA1 LYS 37 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 2d0bA1 LYS 37 HG2 0.01 0.06 0.09 -0.04 1.46 1.57 2d0bA1 LYS 37 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2d0bA1 LYS 37 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2d0bA1 LYS 37 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 2d0bA1 LYS 37 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2d0bA1 LYS 37 HE3 0.00 0.06 0.04 -0.04 2.99 3.06 2d0bA1 ARG 38 H -0.06 0.26 -0.72 -0.55 8.46 7.38 2d0bA1 ARG 38 HA 0.05 0.04 0.40 -0.75 4.34 4.07 2d0bA1 ARG 38 HB2 -0.06 -0.10 0.03 -0.04 1.90 1.73 2d0bA1 ARG 38 HB3 -0.03 0.24 0.12 -0.04 1.80 2.09 2d0bA1 ARG 38 HG2 0.15 -0.07 -0.07 -0.04 1.67 1.64 2d0bA1 ARG 38 HG3 0.09 0.16 -0.18 -0.04 1.67 1.70 2d0bA1 ARG 38 HD2 0.14 0.01 0.08 -0.04 3.22 3.41 2d0bA1 ARG 38 HD3 0.33 -0.04 -0.00 -0.04 3.22 3.46 2d0bA1 PRO 39 HA 0.03 0.01 0.56 -0.51 4.44 4.52 2d0bA1 PRO 39 HB2 0.04 -0.01 0.03 -0.04 2.28 2.29 2d0bA1 PRO 39 HB3 0.03 0.05 0.14 -0.04 2.02 2.19 2d0bA1 PRO 39 HG2 0.06 0.01 0.14 -0.04 2.03 2.20 2d0bA1 PRO 39 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2d0bA1 PRO 39 HD2 0.08 0.06 0.23 -0.04 3.68 4.02 2d0bA1 PRO 39 HD3 0.05 0.18 0.22 -0.04 3.65 4.06 2d0bA1 ASP 40 H 0.03 0.15 0.19 -0.55 8.40 8.21 2d0bA1 ASP 40 HA 0.03 -0.04 0.39 -0.75 4.63 4.26 2d0bA1 ASP 40 HB2 0.05 0.40 0.10 -0.04 2.71 3.22 2d0bA1 ASP 40 HB3 0.04 -0.22 0.24 -0.04 2.70 2.72 2d0bA1 VAL 41 H 0.04 0.45 -0.50 -0.55 8.24 7.68 2d0bA1 VAL 41 HA 0.06 0.11 0.57 -0.75 4.13 4.11 2d0bA1 VAL 41 HB 0.10 -0.02 -0.42 -0.04 2.12 1.73 2d0bA1 VAL 41 HG13 0.11 0.03 -0.28 -0.04 0.97 0.79 2d0bA1 VAL 41 HG23 0.18 -0.01 -0.32 -0.04 0.95 0.75 2d0bA1 VAL 42 H 0.02 0.88 0.39 -0.55 8.24 8.98 2d0bA1 VAL 42 HA -0.06 0.34 1.08 -0.75 4.13 4.73 2d0bA1 VAL 42 HB -0.04 -0.10 0.14 -0.04 2.12 2.08 2d0bA1 VAL 42 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2d0bA1 VAL 42 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 2d0bA1 ILE 43 H -0.19 0.35 0.36 -0.55 8.25 8.23 2d0bA1 ILE 43 HA -0.40 0.42 1.25 -0.75 4.18 4.69 2d0bA1 ILE 43 HB -0.40 -0.08 0.14 -0.04 1.89 1.51 2d0bA1 ILE 43 HG12 -0.26 0.02 -0.19 -0.04 1.49 1.02 2d0bA1 ILE 43 HG13 -0.19 -0.01 -0.23 -0.04 1.21 0.74 2d0bA1 ILE 43 HG23 -0.79 0.01 -0.19 -0.04 0.93 -0.08 2d0bA1 ILE 43 HD13 -0.29 0.01 -0.10 -0.04 0.88 0.46 2d0bA1 THR 44 H -0.38 0.61 0.35 -0.55 8.28 8.30 2d0bA1 THR 44 HA -0.44 0.31 1.18 -0.75 4.39 4.68 2d0bA1 THR 44 HB -0.22 -0.08 0.12 -0.04 4.32 4.10 2d0bA1 THR 44 HG23 -0.64 0.01 -0.13 -0.04 1.22 0.43 2d0bA1 ALA 45 H -0.84 0.59 0.33 -0.55 8.40 7.93 2d0bA1 ALA 45 HA -0.38 0.22 1.07 -0.75 4.34 4.49 2d0bA1 ALA 45 HB3 -1.01 0.01 0.01 -0.04 1.41 0.38 2d0bA1 TYR 46 H -0.01 0.70 0.25 -0.55 8.29 8.67 2d0bA1 TYR 46 HA -0.12 0.22 1.06 -0.75 4.56 4.97 2d0bA1 TYR 46 HB2 -0.07 -0.04 0.07 -0.04 3.06 2.98 2d0bA1 TYR 46 HB3 -0.05 -0.11 0.04 -0.04 2.98 2.81 2d0bA1 TYR 46 HD2 -0.09 0.06 -0.31 -0.04 7.15 6.77 2d0bA1 TYR 46 HE2 -0.10 0.03 -0.20 -0.04 6.85 6.54 2d0bA1 ARG 47 H 0.11 0.67 0.28 -0.55 8.46 8.97 2d0bA1 ARG 47 HA 0.04 0.09 0.38 -0.75 4.34 4.10 2d0bA1 ARG 47 HB2 0.07 -0.06 0.20 -0.04 1.90 2.07 2d0bA1 ARG 47 HB3 0.04 -0.01 -0.03 -0.04 1.80 1.76 2d0bA1 ARG 47 HG2 0.04 0.12 0.04 -0.04 1.67 1.83 2d0bA1 ARG 47 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 2d0bA1 ARG 47 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 2d0bA1 ARG 47 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2d0bA1 SER 48 H 0.07 0.05 -0.19 -0.55 8.46 7.85 2d0bA1 SER 48 HA 0.02 0.09 0.37 -0.75 4.49 4.22 2d0bA1 SER 48 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 2d0bA1 SER 48 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2d0bA1 GLY 49 H 0.05 0.55 -0.61 -0.55 8.43 7.87 2d0bA1 GLY 49 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 2d0bA1 GLY 49 HA3 0.03 0.20 0.80 -0.51 4.01 4.53 2d0bA1 LYS 50 H 0.04 -0.07 -0.32 -0.55 8.42 7.51 2d0bA1 LYS 50 HA 0.04 0.23 0.62 -0.75 4.32 4.46 2d0bA1 LYS 50 HB2 -0.01 0.00 0.00 -0.04 1.87 1.82 2d0bA1 LYS 50 HB3 -0.00 -0.12 0.06 -0.04 1.79 1.69 2d0bA1 LYS 50 HG2 0.03 0.00 -0.34 -0.04 1.46 1.11 2d0bA1 LYS 50 HG3 0.02 0.08 -0.07 -0.04 1.46 1.45 2d0bA1 LYS 50 HD2 -0.07 0.01 -0.13 -0.04 1.69 1.46 2d0bA1 LYS 50 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 2d0bA1 LYS 50 HE2 -0.24 -0.08 -0.06 -0.04 2.99 2.57 2d0bA1 LYS 50 HE3 -0.43 0.04 -0.11 -0.04 2.99 2.45 2d0bA1 VAL 51 H 0.06 0.73 0.45 -0.55 8.24 8.93 2d0bA1 VAL 51 HA -0.11 0.26 1.14 -0.75 4.13 4.67 2d0bA1 VAL 51 HB 0.07 -0.07 0.05 -0.04 2.12 2.13 2d0bA1 VAL 51 HG13 -0.50 0.00 -0.23 -0.04 0.97 0.20 2d0bA1 VAL 51 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.71 2d0bA1 LEU 52 H -0.17 0.71 0.34 -0.55 8.37 8.70 2d0bA1 LEU 52 HA 0.09 0.23 1.15 -0.75 4.35 5.07 2d0bA1 LEU 52 HB2 0.07 -0.05 -0.14 -0.04 1.64 1.48 2d0bA1 LEU 52 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 2d0bA1 LEU 52 HG 0.06 0.08 -0.19 -0.04 1.64 1.55 2d0bA1 LEU 52 HD13 0.02 0.04 -0.52 -0.04 0.93 0.43 2d0bA1 LEU 52 HD23 0.01 -0.01 -0.46 -0.04 0.89 0.39 2d0bA1 PHE 53 H 0.32 1.10 0.42 -0.55 8.34 9.63 2d0bA1 PHE 53 HA 0.01 0.23 1.03 -0.75 4.62 5.13 2d0bA1 PHE 53 HB2 0.13 -0.04 0.19 -0.04 3.15 3.39 2d0bA1 PHE 53 HB3 0.07 -0.03 0.02 -0.04 3.06 3.09 2d0bA1 PHE 53 HD2 0.07 0.08 -0.18 -0.04 7.28 7.21 2d0bA1 PHE 53 HE2 0.09 0.01 -0.23 -0.04 7.38 7.21 2d0bA1 PHE 53 HZ -0.13 0.01 -0.17 -0.04 7.32 6.99 2d0bA1 GLN 54 H 0.04 0.80 0.36 -0.55 8.47 9.13 2d0bA1 GLN 54 HA 0.10 0.15 1.06 -0.75 4.36 4.92 2d0bA1 GLN 54 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 2d0bA1 GLN 54 HB3 0.00 0.00 0.13 -0.04 2.02 2.12 2d0bA1 GLN 54 HG2 0.02 -0.03 -0.09 -0.04 2.40 2.25 2d0bA1 GLN 54 HG3 0.03 -0.02 0.12 -0.04 2.39 2.48 2d0bA1 GLN 54 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 2d0bA1 GLN 54 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2d0bA1 GLY 55 H 0.07 0.23 0.17 -0.55 8.43 8.36 2d0bA1 GLY 55 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 2d0bA1 GLY 55 HA3 0.06 0.21 0.83 -0.51 4.01 4.60 2d0bA1 LYS 56 H 0.04 0.12 0.14 -0.55 8.42 8.17 2d0bA1 LYS 56 HA 0.05 0.09 0.50 -0.75 4.32 4.20 2d0bA1 LYS 56 HB2 0.03 0.00 0.25 -0.04 1.87 2.11 2d0bA1 LYS 56 HB3 0.03 0.02 0.09 -0.04 1.79 1.89 2d0bA1 LYS 56 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 2d0bA1 LYS 56 HG3 0.03 -0.07 0.14 -0.04 1.46 1.52 2d0bA1 LYS 56 HD2 0.02 -0.02 0.09 -0.04 1.69 1.75 2d0bA1 LYS 56 HD3 0.02 0.02 0.05 -0.04 1.68 1.74 2d0bA1 LYS 56 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2d0bA1 LYS 56 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 2d0bA1 ALA 57 H 0.05 0.62 0.10 -0.55 8.40 8.63 2d0bA1 ALA 57 HA 0.03 0.10 0.65 -0.75 4.34 4.36 2d0bA1 ALA 57 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2d0bA1 ALA 58 H 0.08 0.49 -0.75 -0.55 8.40 7.68 2d0bA1 ALA 58 HA 0.16 0.07 0.29 -0.75 4.34 4.11 2d0bA1 ALA 58 HB3 0.21 0.03 -0.09 -0.04 1.41 1.53 2d0bA1 GLU 59 H -0.04 0.28 0.03 -0.55 8.60 8.32 2d0bA1 GLU 59 HA -0.87 0.08 0.34 -0.75 4.29 3.09 2d0bA1 GLU 59 HB2 -0.59 0.13 0.11 -0.04 2.09 1.70 2d0bA1 GLU 59 HB3 -0.20 -0.01 0.08 -0.04 1.99 1.82 2d0bA1 GLU 59 HG2 -0.31 -0.02 -0.23 -0.04 2.34 1.74 2d0bA1 GLU 59 HG3 -0.80 0.01 0.04 -0.04 2.34 1.54 2d0bA1 GLN 60 H -0.09 0.06 -0.47 -0.55 8.47 7.42 2d0bA1 GLN 60 HA -0.10 0.07 0.37 -0.75 4.36 3.94 2d0bA1 GLN 60 HB2 -0.04 -0.02 0.02 -0.04 2.15 2.07 2d0bA1 GLN 60 HB3 -0.01 0.10 -0.00 -0.04 2.02 2.06 2d0bA1 GLN 60 HG2 -0.02 0.04 -0.20 -0.04 2.40 2.18 2d0bA1 GLN 60 HG3 -0.04 -0.01 -0.01 -0.04 2.39 2.29 2d0bA1 GLN 60 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2d0bA1 GLN 60 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2d0bA1 GLU 61 H -0.01 0.42 -0.23 -0.55 8.60 8.23 2d0bA1 GLU 61 HA 0.11 0.03 0.35 -0.75 4.29 4.03 2d0bA1 GLU 61 HB2 0.17 0.21 0.11 -0.04 2.09 2.54 2d0bA1 GLU 61 HB3 0.24 0.02 0.02 -0.04 1.99 2.23 2d0bA1 GLU 61 HG2 0.37 -0.01 -0.11 -0.04 2.34 2.55 2d0bA1 GLU 61 HG3 0.65 -0.03 -0.13 -0.04 2.34 2.79 2d0bA1 ALA 62 H -0.35 0.61 -0.18 -0.55 8.40 7.93 2d0bA1 ALA 62 HA -1.06 0.00 0.30 -0.75 4.34 2.84 2d0bA1 ALA 62 HB3 -0.57 0.01 -0.02 -0.04 1.41 0.78 2d0bA1 ALA 63 H -0.21 0.44 -0.30 -0.55 8.40 7.79 2d0bA1 ALA 63 HA -0.10 0.17 0.44 -0.75 4.34 4.09 2d0bA1 ALA 63 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 2d0bA1 LYS 64 H -0.11 0.35 -0.51 -0.55 8.42 7.60 2d0bA1 LYS 64 HA -0.25 -0.01 0.34 -0.75 4.32 3.65 2d0bA1 LYS 64 HB2 -0.23 0.27 0.09 -0.04 1.87 1.96 2d0bA1 LYS 64 HB3 -0.61 -0.08 0.05 -0.04 1.79 1.11 2d0bA1 LYS 64 HG2 -0.16 -0.07 -0.00 -0.04 1.46 1.19 2d0bA1 LYS 64 HG3 -0.09 0.23 0.06 -0.04 1.46 1.62 2d0bA1 LYS 64 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.71 2d0bA1 LYS 64 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.48 2d0bA1 LYS 64 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2d0bA1 LYS 64 HE3 0.00 -0.01 -0.13 -0.04 2.99 2.81 2d0bA1 TRP 65 H 0.06 0.42 -0.48 -0.55 7.97 7.42 2d0bA1 TRP 65 HA -0.03 0.19 1.03 -0.75 4.62 5.05 2d0bA1 TRP 65 HB2 0.04 0.04 0.02 -0.04 3.23 3.28 2d0bA1 TRP 65 HB3 0.07 -0.11 -0.04 -0.04 3.23 3.11 2d0bA1 TRP 65 HD1 0.08 0.21 -0.09 -0.04 7.22 7.38 2d0bA1 TRP 65 HE1 0.37 -0.03 -0.10 -0.04 10.20 10.40 2d0bA1 TRP 65 HE3 0.00 -0.05 -0.01 -0.04 7.59 7.49 2d0bA1 TRP 65 HZ2 -0.73 -0.02 -0.07 -0.04 7.44 6.59 2d0bA1 TRP 65 HZ3 -0.07 -0.07 -0.13 -0.04 7.13 6.82 2d0bA1 TRP 65 HH2 -0.42 0.04 -0.13 -0.04 7.19 6.63 2d0bA1 ILE 66 H 0.09 0.60 0.16 -0.55 8.25 8.56 2d0bA1 ILE 66 HA 0.07 0.13 0.86 -0.75 4.18 4.48 2d0bA1 ILE 66 HB 0.08 -0.03 -0.08 -0.04 1.89 1.83 2d0bA1 ILE 66 HG12 0.21 -0.06 -0.53 -0.04 1.49 1.06 2d0bA1 ILE 66 HG13 0.13 -0.06 -0.13 -0.04 1.21 1.10 2d0bA1 ILE 66 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.75 2d0bA1 ILE 66 HD13 0.10 0.03 0.08 -0.04 0.88 1.05 2d0bA1 SER 67 H 0.02 0.12 0.10 -0.55 8.46 8.16 2d0bA1 SER 67 HA -0.02 0.12 0.68 -0.75 4.49 4.52 2d0bA1 SER 67 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 2d0bA1 SER 67 HB3 -0.01 0.04 0.05 -0.04 3.93 3.98 2d0bA1 GLY 68 H -0.01 0.12 0.14 -0.55 8.43 8.13 2d0bA1 GLY 68 HA2 0.02 0.01 0.32 -0.51 4.01 3.86 2d0bA1 GLY 68 HA3 0.02 0.04 0.39 -0.51 4.01 3.96 2d0bA1 ALA 69 H 0.01 0.08 -0.06 -0.55 8.40 7.89 2d0bA1 ALA 69 HA 0.08 0.08 0.50 -0.75 4.34 4.24 2d0bA1 ALA 69 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 2d0bA1 SER 70 H 0.10 0.15 0.24 -0.55 8.46 8.40 2d0bA1 SER 70 HA 0.07 0.01 0.47 -0.75 4.49 4.28 2d0bA1 SER 70 HB2 0.04 0.02 0.14 -0.04 3.95 4.12 2d0bA1 SER 70 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2d0bA1 ALA 71 H -0.08 0.09 0.23 -0.55 8.40 8.09 2d0bA1 ALA 71 HA -0.62 0.18 0.88 -0.75 4.34 4.03 2d0bA1 ALA 71 HB3 -0.62 0.01 0.07 -0.04 1.41 0.82 2d0bA1 SER 72 H -0.21 0.72 0.33 -0.55 8.46 8.75 2d0bA1 SER 72 HA -0.08 0.11 0.60 -0.75 4.49 4.37 2d0bA1 SER 72 HB2 -0.04 -0.11 0.13 -0.04 3.95 3.89 2d0bA1 SER 72 HB3 -0.05 0.12 -0.26 -0.04 3.93 3.69 2d0bA1 ASN 73 H -0.04 0.14 0.14 -0.55 8.53 8.21 2d0bA1 ASN 73 HA -0.04 0.19 0.75 -0.75 4.76 4.91 2d0bA1 ASN 73 HB2 -0.03 -0.02 0.05 -0.04 2.88 2.84 2d0bA1 ASN 73 HB3 -0.02 0.02 0.15 -0.04 2.79 2.89 2d0bA1 ASN 73 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 2d0bA1 ASN 73 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.68 2d0bA1 GLU 74 H -0.03 -0.03 -0.26 -0.55 8.60 7.73 2d0bA1 GLU 74 HA -0.03 0.01 0.39 -0.75 4.29 3.91 2d0bA1 GLU 74 HB2 -0.03 -0.06 0.04 -0.04 2.09 1.99 2d0bA1 GLU 74 HB3 -0.02 0.03 -0.10 -0.04 1.99 1.85 2d0bA1 GLU 74 HG2 -0.06 0.18 -0.10 -0.04 2.34 2.32 2d0bA1 GLU 74 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.25 2d0bA1 THR 75 H -0.03 0.09 0.16 -0.55 8.28 7.95 2d0bA1 THR 75 HA -0.01 0.24 0.86 -0.75 4.39 4.73 2d0bA1 THR 75 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 2d0bA1 THR 75 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.13 2d0bA1 ALA 76 H -0.01 0.16 0.02 -0.55 8.40 8.02 2d0bA1 ALA 76 HA 0.11 0.11 0.43 -0.75 4.34 4.24 2d0bA1 ALA 76 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2d0bA1 ASP 77 H -0.03 0.48 0.09 -0.55 8.40 8.39 2d0bA1 ASP 77 HA -0.18 0.17 0.77 -0.75 4.63 4.63 2d0bA1 ASP 77 HB2 -0.06 -0.06 -0.12 -0.04 2.71 2.42 2d0bA1 ASP 77 HB3 -0.07 0.10 -0.01 -0.04 2.70 2.68 2d0bA1 HIS 78 H -0.24 0.08 0.12 -0.55 8.41 7.82 2d0bA1 HIS 78 HA 0.00 0.11 0.42 -0.75 4.63 4.41 2d0bA1 HIS 78 HB2 -0.05 0.01 0.03 -0.04 3.26 3.20 2d0bA1 HIS 78 HB3 -0.07 -0.00 0.02 -0.04 3.20 3.11 2d0bA1 HIS 78 HD2 -0.04 0.02 0.04 -0.04 6.97 6.94 2d0bA1 HIS 78 HE1 -0.12 0.13 -0.02 -0.04 7.75 7.70 2d0bA1 GLN 79 H 0.07 0.44 0.17 -0.55 8.47 8.60 2d0bA1 GLN 79 HA -0.09 0.25 0.83 -0.75 4.36 4.58 2d0bA1 GLN 79 HB2 -0.02 -0.13 0.12 -0.04 2.15 2.08 2d0bA1 GLN 79 HB3 -0.11 -0.05 0.07 -0.04 2.02 1.88 2d0bA1 GLN 79 HG2 -0.13 0.27 0.05 -0.04 2.40 2.54 2d0bA1 GLN 79 HG3 -0.22 -0.12 0.01 -0.04 2.39 2.02 2d0bA1 GLN 79 HE21 -0.59 -0.05 -0.13 -0.04 6.97 6.16 2d0bA1 GLN 79 HE22 -0.49 0.40 -0.21 -0.04 7.69 7.34 2d0bA1 PRO 80 HA -0.01 0.07 0.41 -0.51 4.44 4.39 2d0bA1 PRO 80 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2d0bA1 PRO 80 HB3 -0.01 0.08 0.11 -0.04 2.02 2.15 2d0bA1 PRO 80 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.01 2d0bA1 PRO 80 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 2d0bA1 PRO 80 HD2 -0.07 0.11 0.26 -0.04 3.68 3.94 2d0bA1 PRO 80 HD3 -0.03 0.25 0.17 -0.04 3.65 3.99 2d0bA1 SER 81 H -0.02 0.13 -0.28 -0.55 8.46 7.75 2d0bA1 SER 81 HA 0.00 0.12 0.43 -0.75 4.49 4.28 2d0bA1 SER 81 HB2 0.00 0.04 0.06 -0.04 3.95 4.02 2d0bA1 SER 81 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 2d0bA1 ALA 82 H 0.01 0.49 -0.39 -0.55 8.40 7.96 2d0bA1 ALA 82 HA 0.04 0.20 0.92 -0.75 4.34 4.74 2d0bA1 ALA 82 HB3 0.07 0.02 -0.06 -0.04 1.41 1.39 2d0bA1 LEU 83 H 0.01 0.32 -0.13 -0.55 8.37 8.02 2d0bA1 LEU 83 HA -0.03 0.02 0.35 -0.75 4.35 3.94 2d0bA1 LEU 83 HB2 -0.00 0.07 0.11 -0.04 1.64 1.78 2d0bA1 LEU 83 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 2d0bA1 LEU 83 HG -0.01 0.00 0.01 -0.04 1.64 1.59 2d0bA1 LEU 83 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 2d0bA1 LEU 83 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2d0bA1 ALA 84 H 0.02 0.15 -0.29 -0.55 8.40 7.74 2d0bA1 ALA 84 HA 0.02 0.13 0.49 -0.75 4.34 4.23 2d0bA1 ALA 84 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2d0bA1 ALA 85 H 0.04 0.12 -0.07 -0.55 8.40 7.94 2d0bA1 ALA 85 HA 0.02 0.11 0.49 -0.75 4.34 4.21 2d0bA1 ALA 85 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 2d0bA1 HIS 86 H 0.13 0.58 -0.17 -0.55 8.41 8.40 2d0bA1 HIS 86 HA 0.00 0.04 0.39 -0.75 4.63 4.30 2d0bA1 HIS 86 HB2 0.01 -0.10 0.11 -0.04 3.26 3.25 2d0bA1 HIS 86 HB3 -0.02 0.11 0.08 -0.04 3.20 3.33 2d0bA1 HIS 86 HD2 0.04 -0.04 -0.01 -0.04 6.97 6.91 2d0bA1 HIS 86 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2d0bA1 GLN 87 H 0.08 0.26 -0.33 -0.55 8.47 7.94 2d0bA1 GLN 87 HA 0.01 0.12 0.68 -0.75 4.36 4.41 2d0bA1 GLN 87 HB2 0.07 0.02 0.12 -0.04 2.15 2.32 2d0bA1 GLN 87 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2d0bA1 GLN 87 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.35 2d0bA1 GLN 87 HG3 0.02 0.01 -0.05 -0.04 2.39 2.32 2d0bA1 GLN 87 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 2d0bA1 GLN 87 HE22 0.02 0.00 0.03 -0.04 7.69 7.71 2d0bA1 LEU 88 H -0.00 0.59 0.12 -0.55 8.37 8.54 2d0bA1 LEU 88 HA -0.01 0.12 0.70 -0.75 4.35 4.40 2d0bA1 LEU 88 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.60 2d0bA1 LEU 88 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.44 2d0bA1 LEU 88 HG -0.08 0.05 0.02 -0.04 1.64 1.59 2d0bA1 LEU 88 HD13 -0.20 -0.04 -0.11 -0.04 0.93 0.54 2d0bA1 LEU 88 HD23 -0.30 0.00 -0.10 -0.04 0.89 0.45 2d0bA1 GLY 89 H -0.01 0.60 0.05 -0.55 8.43 8.52 2d0bA1 GLY 89 HA2 -0.04 0.10 0.48 -0.51 4.01 4.04 2d0bA1 GLY 89 HA3 -0.05 0.08 0.39 -0.51 4.01 3.91 2d0bA1 SER 90 H -0.03 0.17 -0.33 -0.55 8.46 7.72 2d0bA1 SER 90 HA -0.06 0.16 0.85 -0.75 4.49 4.70 2d0bA1 SER 90 HB2 -0.04 -0.04 0.16 -0.04 3.95 3.99 2d0bA1 SER 90 HB3 -0.06 -0.02 0.02 -0.04 3.93 3.83 2d0bA1 LEU 91 H 0.09 0.47 -0.21 -0.55 8.37 8.18 2d0bA1 LEU 91 HA 0.04 0.07 0.70 -0.75 4.35 4.40 2d0bA1 LEU 91 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 2d0bA1 LEU 91 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 2d0bA1 LEU 91 HG 0.01 0.06 0.11 -0.04 1.64 1.78 2d0bA1 LEU 91 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2d0bA1 LEU 91 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2d0bA1 SER 92 H 0.05 0.09 0.27 -0.55 8.46 8.32 2d0bA1 SER 92 HA 0.01 0.27 0.75 -0.75 4.49 4.77 2d0bA1 SER 92 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 2d0bA1 SER 92 HB3 0.04 -0.09 0.30 -0.04 3.93 4.14 2d0bA1 ALA 93 H -0.09 0.51 0.27 -0.55 8.40 8.54 2d0bA1 ALA 93 HA 0.06 0.08 0.78 -0.75 4.34 4.50 2d0bA1 ALA 93 HB3 -0.49 0.01 -0.18 -0.04 1.41 0.71 2d0bA1 ILE 94 H 0.06 0.58 0.41 -0.55 8.25 8.75 2d0bA1 ILE 94 HA 0.17 0.30 0.95 -0.75 4.18 4.84 2d0bA1 ILE 94 HB 0.08 -0.05 0.12 -0.04 1.89 2.00 2d0bA1 ILE 94 HG12 0.18 0.04 -0.15 -0.04 1.49 1.51 2d0bA1 ILE 94 HG13 0.13 -0.06 -0.13 -0.04 1.21 1.12 2d0bA1 ILE 94 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.70 2d0bA1 ILE 94 HD13 -0.02 0.02 -0.18 -0.04 0.88 0.65 2d0bA1 GLY 95 H 0.08 0.68 0.34 -0.55 8.43 8.99 2d0bA1 GLY 95 HA2 0.05 0.30 0.93 -0.51 4.01 4.78 2d0bA1 GLY 95 HA3 0.06 -0.13 -0.01 -0.51 4.01 3.41 2d0bA1 SER 96 H 0.10 0.47 0.39 -0.55 8.46 8.88 2d0bA1 SER 96 HA 0.10 0.38 1.17 -0.75 4.49 5.39 2d0bA1 SER 96 HB2 0.17 0.07 0.05 -0.04 3.95 4.20 2d0bA1 SER 96 HB3 0.15 -0.01 -0.17 -0.04 3.93 3.86 2d0bA1 ASP 97 H 0.07 0.67 0.42 -0.55 8.40 9.01 2d0bA1 ASP 97 HA 0.28 0.05 0.61 -0.75 4.63 4.82 2d0bA1 ASP 97 HB2 0.10 0.03 -0.28 -0.04 2.71 2.52 2d0bA1 ASP 97 HB3 0.06 0.01 -0.15 -0.04 2.70 2.59 2d0bA1 GLU 98 H 0.07 0.17 0.25 -0.55 8.60 8.54 2d0bA1 GLU 98 HA -0.04 0.35 1.20 -0.75 4.29 5.05 2d0bA1 GLU 98 HB2 -0.05 0.09 0.08 -0.04 2.09 2.17 2d0bA1 GLU 98 HB3 -0.07 -0.03 -0.08 -0.04 1.99 1.76 2d0bA1 GLU 98 HG2 -0.03 -0.05 -0.31 -0.04 2.34 1.90 2d0bA1 GLU 98 HG3 -0.08 -0.00 -0.07 -0.04 2.34 2.14 2d0bA1 VAL 99 H -0.05 0.65 0.42 -0.55 8.24 8.72 2d0bA1 VAL 99 HA -0.11 0.06 0.78 -0.75 4.13 4.10 2d0bA1 VAL 99 HB -0.10 0.06 -0.10 -0.04 2.12 1.93 2d0bA1 VAL 99 HG13 -0.46 0.01 -0.02 -0.04 0.97 0.46 2d0bA1 VAL 99 HG23 -0.05 0.00 -0.20 -0.04 0.95 0.67 2d0bA1 GLY 100 H -0.32 0.10 0.18 -0.55 8.43 7.85 2d0bA1 GLY 100 HA2 -0.56 0.01 0.39 -0.51 4.01 3.35 2d0bA1 GLY 100 HA3 -0.26 0.42 0.79 -0.51 4.01 4.44 2d0bA1 THR 101 H -0.05 0.02 -0.20 -0.55 8.28 7.50 2d0bA1 THR 101 HA 0.10 0.16 0.32 -0.75 4.39 4.22 2d0bA1 THR 101 HB 0.10 0.02 -0.01 -0.04 4.32 4.39 2d0bA1 THR 101 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 2d0bA1 GLY 102 H 0.02 -0.04 -0.18 -0.55 8.43 7.68 2d0bA1 GLY 102 HA2 0.20 0.17 0.54 -0.51 4.01 4.41 2d0bA1 GLY 102 HA3 0.08 -0.06 0.25 -0.51 4.01 3.78 2d0bA1 ASP 103 H 0.03 0.25 -0.45 -0.55 8.40 7.68 2d0bA1 ASP 103 HA 0.10 -0.02 0.66 -0.75 4.63 4.61 2d0bA1 ASP 103 HB2 0.10 0.26 0.15 -0.04 2.71 3.19 2d0bA1 ASP 103 HB3 0.20 0.16 0.10 -0.04 2.70 3.12 2d0bA1 TYR 104 H 0.10 0.46 0.24 -0.55 8.29 8.53 2d0bA1 TYR 104 HA -1.04 -0.00 0.41 -0.75 4.56 3.17 2d0bA1 TYR 104 HB2 -0.15 -0.07 0.20 -0.04 3.06 2.99 2d0bA1 TYR 104 HB3 -0.48 0.04 0.19 -0.04 2.98 2.68 2d0bA1 TYR 104 HD2 -1.12 0.03 -0.03 -0.04 7.15 5.99 2d0bA1 TYR 104 HE2 -0.27 0.09 -0.15 -0.04 6.85 6.47 2d0bA1 PHE 105 H -0.05 0.07 -0.02 -0.55 8.34 7.78 2d0bA1 PHE 105 HA -0.37 0.19 0.86 -0.75 4.62 4.54 2d0bA1 PHE 105 HB2 -0.03 0.02 0.04 -0.04 3.15 3.14 2d0bA1 PHE 105 HB3 -0.12 0.04 0.03 -0.04 3.06 2.97 2d0bA1 PHE 105 HD2 -0.09 0.23 -0.07 -0.04 7.28 7.31 2d0bA1 PHE 105 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.31 2d0bA1 PHE 105 HZ 0.14 -0.05 -0.16 -0.04 7.32 7.21 2d0bA1 GLY 106 H -0.06 0.51 0.22 -0.55 8.43 8.55 2d0bA1 GLY 106 HA2 -0.15 -0.05 0.35 -0.51 4.01 3.65 2d0bA1 GLY 106 HA3 -0.09 0.11 0.63 -0.51 4.01 4.16 2d0bA1 PRO 107 HA -0.08 0.17 0.55 -0.51 4.44 4.57 2d0bA1 PRO 107 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 2d0bA1 PRO 107 HB3 -0.06 -0.16 -0.06 -0.04 2.02 1.70 2d0bA1 PRO 107 HG2 0.11 -0.01 -0.24 -0.04 2.03 1.85 2d0bA1 PRO 107 HG3 -0.06 -0.01 -0.08 -0.04 2.03 1.84 2d0bA1 PRO 107 HD2 -0.32 0.09 0.14 -0.04 3.68 3.55 2d0bA1 PRO 107 HD3 -0.16 0.08 0.10 -0.04 3.65 3.63 2d0bA1 ILE 108 H 0.04 0.38 0.29 -0.55 8.25 8.42 2d0bA1 ILE 108 HA 0.05 0.20 0.85 -0.75 4.18 4.53 2d0bA1 ILE 108 HB 0.12 -0.04 0.12 -0.04 1.89 2.04 2d0bA1 ILE 108 HG12 0.07 -0.00 -0.27 -0.04 1.49 1.25 2d0bA1 ILE 108 HG13 0.09 0.09 -0.21 -0.04 1.21 1.15 2d0bA1 ILE 108 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 2d0bA1 ILE 108 HD13 0.28 -0.02 -0.06 -0.04 0.88 1.04 2d0bA1 VAL 109 H 0.04 0.62 0.30 -0.55 8.24 8.64 2d0bA1 VAL 109 HA 0.04 0.24 1.14 -0.75 4.13 4.80 2d0bA1 VAL 109 HB 0.10 -0.05 0.08 -0.04 2.12 2.21 2d0bA1 VAL 109 HG13 0.07 0.00 -0.18 -0.04 0.97 0.82 2d0bA1 VAL 109 HG23 0.19 -0.00 -0.24 -0.04 0.95 0.85 2d0bA1 VAL 110 H -0.01 0.64 0.33 -0.55 8.24 8.65 2d0bA1 VAL 110 HA -0.11 0.22 1.17 -0.75 4.13 4.66 2d0bA1 VAL 110 HB -0.10 0.03 0.08 -0.04 2.12 2.09 2d0bA1 VAL 110 HG13 -0.46 -0.00 -0.26 -0.04 0.97 0.21 2d0bA1 VAL 110 HG23 -0.19 -0.03 -0.20 -0.04 0.95 0.48 2d0bA1 ALA 111 H -0.04 0.57 0.39 -0.55 8.40 8.77 2d0bA1 ALA 111 HA 0.04 0.29 1.12 -0.75 4.34 5.03 2d0bA1 ALA 111 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 2d0bA1 ALA 112 H 0.08 0.66 0.39 -0.55 8.40 8.98 2d0bA1 ALA 112 HA 0.08 0.33 1.10 -0.75 4.34 5.10 2d0bA1 ALA 112 HB3 0.08 -0.02 -0.09 -0.04 1.41 1.33 2d0bA1 ALA 113 H 0.09 0.59 0.39 -0.55 8.40 8.93 2d0bA1 ALA 113 HA 0.15 0.30 1.07 -0.75 4.34 5.11 2d0bA1 ALA 113 HB3 0.07 0.03 -0.05 -0.04 1.41 1.42 2d0bA1 TYR 114 H 0.21 0.79 0.25 -0.55 8.29 8.98 2d0bA1 TYR 114 HA 0.03 0.15 0.96 -0.75 4.56 4.95 2d0bA1 TYR 114 HB2 0.04 -0.04 -0.08 -0.04 3.06 2.94 2d0bA1 TYR 114 HB3 0.05 0.11 0.15 -0.04 2.98 3.24 2d0bA1 TYR 114 HD2 0.04 0.02 -0.23 -0.04 7.15 6.94 2d0bA1 TYR 114 HE2 0.04 -0.04 -0.19 -0.04 6.85 6.62 2d0bA1 VAL 115 H -0.10 0.64 0.23 -0.55 8.24 8.46 2d0bA1 VAL 115 HA -0.13 0.21 0.94 -0.75 4.13 4.40 2d0bA1 VAL 115 HB 0.16 -0.06 0.16 -0.04 2.12 2.33 2d0bA1 VAL 115 HG13 0.03 0.03 -0.25 -0.04 0.97 0.74 2d0bA1 VAL 115 HG23 0.05 0.01 -0.25 -0.04 0.95 0.71 2d0bA1 ASP 116 H -0.28 0.25 0.08 -0.55 8.40 7.90 2d0bA1 ASP 116 HA -0.27 0.00 0.55 -0.75 4.63 4.15 2d0bA1 ASP 116 HB2 -0.22 0.10 0.09 -0.04 2.71 2.65 2d0bA1 ASP 116 HB3 -0.08 -0.01 0.07 -0.04 2.70 2.63 2d0bA1 ARG 117 H -0.05 0.11 0.19 -0.55 8.46 8.16 2d0bA1 ARG 117 HA -0.03 0.13 0.31 -0.75 4.34 4.00 2d0bA1 ARG 117 HB2 -0.04 -0.01 0.16 -0.04 1.90 1.97 2d0bA1 ARG 117 HB3 -0.04 0.02 0.03 -0.04 1.80 1.77 2d0bA1 ARG 117 HG2 0.00 0.39 0.13 -0.04 1.67 2.14 2d0bA1 ARG 117 HG3 0.01 -0.16 0.14 -0.04 1.67 1.61 2d0bA1 ARG 117 HD2 -0.00 -0.03 0.10 -0.04 3.22 3.25 2d0bA1 ARG 117 HD3 -0.01 0.02 0.08 -0.04 3.22 3.27 2d0bA1 PRO 118 HA -0.13 0.09 0.52 -0.51 4.44 4.41 2d0bA1 PRO 118 HB2 -0.35 0.07 0.06 -0.04 2.28 2.01 2d0bA1 PRO 118 HB3 -0.16 0.02 0.10 -0.04 2.02 1.94 2d0bA1 PRO 118 HG2 -0.70 0.08 -0.07 -0.04 2.03 1.30 2d0bA1 PRO 118 HG3 -0.22 0.07 0.02 -0.04 2.03 1.86 2d0bA1 PRO 118 HD2 -0.15 -0.12 -0.23 -0.04 3.68 3.14 2d0bA1 PRO 118 HD3 -0.11 0.13 0.08 -0.04 3.65 3.71 2d0bA1 HIS 119 H -0.15 0.64 -0.39 -0.55 8.41 7.96 2d0bA1 HIS 119 HA -0.03 0.17 0.92 -0.75 4.63 4.95 2d0bA1 HIS 119 HB2 -0.07 0.01 0.04 -0.04 3.26 3.21 2d0bA1 HIS 119 HB3 -0.04 -0.02 0.10 -0.04 3.20 3.20 2d0bA1 HIS 119 HD2 -0.08 -0.13 0.07 -0.04 6.97 6.78 2d0bA1 HIS 119 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2d0bA1 ILE 120 H -0.03 0.41 -0.10 -0.55 8.25 7.98 2d0bA1 ILE 120 HA -0.02 0.00 0.36 -0.75 4.18 3.77 2d0bA1 ILE 120 HB -0.05 0.09 0.18 -0.04 1.89 2.07 2d0bA1 ILE 120 HG12 -0.05 -0.10 -0.02 -0.04 1.49 1.28 2d0bA1 ILE 120 HG13 -0.02 0.05 -0.08 -0.04 1.21 1.12 2d0bA1 ILE 120 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.67 2d0bA1 ILE 120 HD13 -0.04 0.10 -0.03 -0.04 0.88 0.87 2d0bA1 ALA 121 H -0.03 0.22 -0.09 -0.55 8.40 7.96 2d0bA1 ALA 121 HA -0.03 0.04 0.34 -0.75 4.34 3.95 2d0bA1 ALA 121 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2d0bA1 LYS 122 H 0.02 0.13 -0.36 -0.55 8.42 7.65 2d0bA1 LYS 122 HA 0.01 0.05 0.36 -0.75 4.32 3.97 2d0bA1 LYS 122 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 2d0bA1 LYS 122 HB3 0.05 0.11 0.10 -0.04 1.79 2.01 2d0bA1 LYS 122 HG2 0.00 0.00 -0.16 -0.04 1.46 1.26 2d0bA1 LYS 122 HG3 0.01 -0.03 0.01 -0.04 1.46 1.42 2d0bA1 LYS 122 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2d0bA1 LYS 122 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2d0bA1 LYS 122 HE2 0.06 0.03 0.02 -0.04 2.99 3.05 2d0bA1 LYS 122 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 2d0bA1 ILE 123 H 0.01 0.60 -0.08 -0.55 8.25 8.24 2d0bA1 ILE 123 HA -0.01 0.06 0.35 -0.75 4.18 3.82 2d0bA1 ILE 123 HB -0.00 0.06 0.09 -0.04 1.89 1.99 2d0bA1 ILE 123 HG12 0.02 0.25 0.06 -0.04 1.49 1.78 2d0bA1 ILE 123 HG13 0.01 -0.07 -0.07 -0.04 1.21 1.03 2d0bA1 ILE 123 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2d0bA1 ILE 123 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 2d0bA1 ALA 124 H -0.02 0.62 -0.15 -0.55 8.40 8.31 2d0bA1 ALA 124 HA -0.02 -0.13 0.46 -0.75 4.34 3.90 2d0bA1 ALA 124 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2d0bA1 ALA 125 H -0.01 0.58 -0.22 -0.55 8.40 8.21 2d0bA1 ALA 125 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 2d0bA1 ALA 125 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2d0bA1 LEU 126 H -0.01 0.34 -0.60 -0.55 8.37 7.56 2d0bA1 LEU 126 HA -0.01 0.06 0.44 -0.75 4.35 4.09 2d0bA1 LEU 126 HB2 -0.02 0.20 0.05 -0.04 1.64 1.83 2d0bA1 LEU 126 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 2d0bA1 LEU 126 HG -0.02 0.17 -0.01 -0.04 1.64 1.74 2d0bA1 LEU 126 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 2d0bA1 LEU 126 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2d0bA1 GLY 127 H -0.01 0.43 -0.60 -0.55 8.43 7.71 2d0bA1 GLY 127 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.77 2d0bA1 GLY 127 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 2d0bA1 VAL 128 H -0.01 0.16 0.06 -0.55 8.24 7.91 2d0bA1 VAL 128 HA 0.00 0.19 0.53 -0.75 4.13 4.09 2d0bA1 VAL 128 HB 0.00 -0.12 -0.11 -0.04 2.12 1.84 2d0bA1 VAL 128 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.81 2d0bA1 VAL 128 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 2d0bA1 LYS 129 H -0.00 0.07 -0.08 -0.55 8.42 7.85 2d0bA1 LYS 129 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 2d0bA1 LYS 129 HB2 0.00 0.06 0.00 -0.04 1.87 1.89 2d0bA1 LYS 129 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.74 2d0bA1 LYS 129 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2d0bA1 LYS 129 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.42 2d0bA1 LYS 129 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2d0bA1 LYS 129 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2d0bA1 LYS 129 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2d0bA1 LYS 129 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2d0bA1 ASP 130 H 0.01 0.10 0.13 -0.55 8.40 8.09 2d0bA1 ASP 130 HA 0.01 -0.05 0.35 -0.75 4.63 4.20 2d0bA1 ASP 130 HB2 0.01 0.26 -0.18 -0.04 2.71 2.76 2d0bA1 ASP 130 HB3 0.01 -0.07 0.20 -0.04 2.70 2.81 2d0bA1 SER 131 H 0.01 0.17 -0.13 -0.55 8.46 7.97 2d0bA1 SER 131 HA 0.01 0.17 0.26 -0.75 4.49 4.19 2d0bA1 SER 131 HB2 0.02 -0.01 0.04 -0.04 3.95 3.95 2d0bA1 SER 131 HB3 0.01 0.27 0.13 -0.04 3.93 4.29 2d0bA1 LYS 132 H 0.02 -0.08 -0.67 -0.55 8.42 7.13 2d0bA1 LYS 132 HA 0.01 0.08 0.36 -0.75 4.32 4.02 2d0bA1 LYS 132 HB2 0.01 0.02 -0.04 -0.04 1.87 1.82 2d0bA1 LYS 132 HB3 0.01 0.02 0.03 -0.04 1.79 1.82 2d0bA1 LYS 132 HG2 0.02 0.03 -0.00 -0.04 1.46 1.46 2d0bA1 LYS 132 HG3 0.02 -0.12 -0.01 -0.04 1.46 1.31 2d0bA1 LYS 132 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 2d0bA1 LYS 132 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2d0bA1 LYS 132 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 2d0bA1 LYS 132 HE3 0.02 -0.06 0.01 -0.04 2.99 2.91 2d0bA1 GLN 133 H 0.01 0.67 -0.17 -0.55 8.47 8.43 2d0bA1 GLN 133 HA 0.01 0.04 0.50 -0.75 4.36 4.16 2d0bA1 GLN 133 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 2d0bA1 GLN 133 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 2d0bA1 GLN 133 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 2d0bA1 GLN 133 HG3 0.01 -0.01 0.12 -0.04 2.39 2.48 2d0bA1 GLN 133 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 2d0bA1 GLN 133 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 2d0bA1 LEU 134 H 0.02 0.20 -0.32 -0.55 8.37 7.72 2d0bA1 LEU 134 HA 0.02 -0.04 0.48 -0.75 4.35 4.05 2d0bA1 LEU 134 HB2 0.02 0.16 0.13 -0.04 1.64 1.90 2d0bA1 LEU 134 HB3 0.02 -0.08 -0.00 -0.04 1.64 1.53 2d0bA1 LEU 134 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 2d0bA1 LEU 134 HD13 0.01 0.05 0.01 -0.04 0.93 0.96 2d0bA1 LEU 134 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2d0bA1 ASN 135 H 0.02 0.04 0.20 -0.55 8.53 8.24 2d0bA1 ASN 135 HA 0.02 0.23 0.61 -0.75 4.76 4.87 2d0bA1 ASN 135 HB2 0.02 -0.14 0.21 -0.04 2.88 2.93 2d0bA1 ASN 135 HB3 0.02 0.15 0.14 -0.04 2.79 3.05 2d0bA1 ASN 135 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 2d0bA1 ASN 135 HD22 0.01 0.09 0.07 -0.04 7.74 7.87 2d0bA1 ASP 136 H 0.03 0.18 0.17 -0.55 8.40 8.23 2d0bA1 ASP 136 HA 0.05 0.14 0.40 -0.75 4.63 4.46 2d0bA1 ASP 136 HB2 0.03 -0.02 0.15 -0.04 2.71 2.83 2d0bA1 ASP 136 HB3 0.03 0.06 0.03 -0.04 2.70 2.79 2d0bA1 GLU 137 H 0.03 0.09 -0.09 -0.55 8.60 8.08 2d0bA1 GLU 137 HA 0.03 0.12 0.38 -0.75 4.29 4.07 2d0bA1 GLU 137 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 2d0bA1 GLU 137 HB3 0.02 0.09 -0.00 -0.04 1.99 2.06 2d0bA1 GLU 137 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 2d0bA1 GLU 137 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 2d0bA1 ALA 138 H 0.03 0.07 -0.36 -0.55 8.40 7.59 2d0bA1 ALA 138 HA 0.02 0.12 0.47 -0.75 4.34 4.19 2d0bA1 ALA 138 HB3 0.02 0.05 0.08 -0.04 1.41 1.51 2d0bA1 ILE 139 H 0.05 0.38 -0.23 -0.55 8.25 7.89 2d0bA1 ILE 139 HA 0.05 0.02 0.42 -0.75 4.18 3.92 2d0bA1 ILE 139 HB 0.09 0.14 0.17 -0.04 1.89 2.24 2d0bA1 ILE 139 HG12 0.04 0.31 -0.09 -0.04 1.49 1.71 2d0bA1 ILE 139 HG13 0.06 -0.07 -0.09 -0.04 1.21 1.06 2d0bA1 ILE 139 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.88 2d0bA1 ILE 139 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 2d0bA1 LYS 140 H 0.10 0.52 -0.08 -0.55 8.42 8.40 2d0bA1 LYS 140 HA 0.41 0.02 0.39 -0.75 4.32 4.37 2d0bA1 LYS 140 HB2 0.08 0.08 0.07 -0.04 1.87 2.06 2d0bA1 LYS 140 HB3 0.14 -0.01 0.06 -0.04 1.79 1.94 2d0bA1 LYS 140 HG2 0.07 -0.02 0.02 -0.04 1.46 1.49 2d0bA1 LYS 140 HG3 0.07 0.18 0.05 -0.04 1.46 1.72 2d0bA1 LYS 140 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 2d0bA1 LYS 140 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2d0bA1 LYS 140 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 2d0bA1 LYS 140 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.80 2d0bA1 ARG 141 H 0.05 0.14 -0.73 -0.55 8.46 7.37 2d0bA1 ARG 141 HA 0.01 0.09 0.64 -0.75 4.34 4.33 2d0bA1 ARG 141 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 2d0bA1 ARG 141 HB3 0.02 0.07 0.22 -0.04 1.80 2.06 2d0bA1 ARG 141 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.56 2d0bA1 ARG 141 HG3 -0.00 0.06 -0.32 -0.04 1.67 1.37 2d0bA1 ARG 141 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2d0bA1 ARG 141 HD3 -0.00 0.01 0.09 -0.04 3.22 3.28 2d0bA1 ILE 142 H 0.00 0.54 0.12 -0.55 8.25 8.36 2d0bA1 ILE 142 HA -0.04 0.09 0.61 -0.75 4.18 4.10 2d0bA1 ILE 142 HB -0.01 -0.04 0.14 -0.04 1.89 1.93 2d0bA1 ILE 142 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 2d0bA1 ILE 142 HG13 -0.00 0.00 0.08 -0.04 1.21 1.25 2d0bA1 ILE 142 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.68 2d0bA1 ILE 142 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.80 2d0bA1 ALA 143 H -0.06 0.60 0.11 -0.55 8.40 8.50 2d0bA1 ALA 143 HA -0.15 -0.06 0.28 -0.75 4.34 3.65 2d0bA1 ALA 143 HB3 -0.34 0.01 0.01 -0.04 1.41 1.05 2d0bA1 PRO 144 HA -0.26 0.01 0.38 -0.51 4.44 4.06 2d0bA1 PRO 144 HB2 -0.10 0.02 -0.05 -0.04 2.28 2.12 2d0bA1 PRO 144 HB3 -0.19 -0.01 0.06 -0.04 2.02 1.83 2d0bA1 PRO 144 HG2 -0.09 0.13 -0.10 -0.04 2.03 1.94 2d0bA1 PRO 144 HG3 -0.07 0.18 0.05 -0.04 2.03 2.15 2d0bA1 PRO 144 HD2 -0.16 -0.00 -0.70 -0.04 3.68 2.77 2d0bA1 PRO 144 HD3 -0.49 0.07 -0.01 -0.04 3.65 3.17 2d0bA1 ALA 145 H -0.10 0.34 -0.34 -0.55 8.40 7.75 2d0bA1 ALA 145 HA -0.06 0.02 0.39 -0.75 4.34 3.94 2d0bA1 ALA 145 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 2d0bA1 ILE 146 H -0.10 0.50 -0.09 -0.55 8.25 8.00 2d0bA1 ILE 146 HA -0.07 0.00 0.42 -0.75 4.18 3.77 2d0bA1 ILE 146 HB -0.13 0.12 0.13 -0.04 1.89 1.97 2d0bA1 ILE 146 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.34 2d0bA1 ILE 146 HG13 -0.06 0.17 -0.02 -0.04 1.21 1.26 2d0bA1 ILE 146 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.61 2d0bA1 ILE 146 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 2d0bA1 MET 147 H -0.19 0.62 -0.03 -0.55 8.47 8.32 2d0bA1 MET 147 HA -0.25 0.07 0.38 -0.75 4.52 3.97 2d0bA1 MET 147 HB2 -0.16 0.08 0.06 -0.04 2.15 2.09 2d0bA1 MET 147 HB3 -0.08 -0.03 0.02 -0.04 2.03 1.90 2d0bA1 MET 147 HG2 -0.84 -0.06 -0.03 -0.04 2.63 1.66 2d0bA1 MET 147 HG3 -0.35 0.18 -0.02 -0.04 2.56 2.33 2d0bA1 MET 147 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 2d0bA1 GLU 148 H -0.07 0.36 -0.49 -0.55 8.60 7.85 2d0bA1 GLU 148 HA -0.01 0.02 0.49 -0.75 4.29 4.04 2d0bA1 GLU 148 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 2d0bA1 GLU 148 HB3 -0.05 0.16 0.17 -0.04 1.99 2.23 2d0bA1 GLU 148 HG2 -0.03 0.03 -0.24 -0.04 2.34 2.06 2d0bA1 GLU 148 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 2d0bA1 THR 149 H -0.06 0.30 -0.29 -0.55 8.28 7.68 2d0bA1 THR 149 HA -0.11 0.11 0.85 -0.75 4.39 4.49 2d0bA1 THR 149 HB -0.09 0.01 0.13 -0.04 4.32 4.34 2d0bA1 THR 149 HG23 -0.16 -0.05 -0.04 -0.04 1.22 0.93 2d0bA1 VAL 150 H -0.05 0.62 0.14 -0.55 8.24 8.40 2d0bA1 VAL 150 HA -0.09 0.17 1.00 -0.75 4.13 4.46 2d0bA1 VAL 150 HB -0.04 -0.07 0.01 -0.04 2.12 1.98 2d0bA1 VAL 150 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 2d0bA1 VAL 150 HG23 -0.08 -0.03 0.08 -0.04 0.95 0.88 2d0bA1 PRO 151 HA 0.09 0.12 0.62 -0.51 4.44 4.76 2d0bA1 PRO 151 HB2 0.10 0.01 0.01 -0.04 2.28 2.36 2d0bA1 PRO 151 HB3 0.08 0.06 0.10 -0.04 2.02 2.23 2d0bA1 PRO 151 HG2 0.35 -0.09 0.20 -0.04 2.03 2.45 2d0bA1 PRO 151 HG3 0.32 0.02 0.09 -0.04 2.03 2.43 2d0bA1 PRO 151 HD2 0.07 0.17 0.38 -0.04 3.68 4.25 2d0bA1 PRO 151 HD3 0.07 0.15 0.18 -0.04 3.65 4.01 2d0bA1 HIS 152 H -0.15 0.29 0.30 -0.55 8.41 8.30 2d0bA1 HIS 152 HA 0.06 0.13 0.83 -0.75 4.63 4.90 2d0bA1 HIS 152 HB2 0.03 0.01 0.14 -0.04 3.26 3.40 2d0bA1 HIS 152 HB3 0.03 0.02 -0.16 -0.04 3.20 3.04 2d0bA1 HIS 152 HD2 0.03 -0.06 -0.25 -0.04 6.97 6.64 2d0bA1 HIS 152 HE1 -0.01 0.09 0.04 -0.04 7.75 7.83 2d0bA1 ALA 153 H 0.12 0.57 0.43 -0.55 8.40 8.97 2d0bA1 ALA 153 HA -0.06 0.17 0.82 -0.75 4.34 4.51 2d0bA1 ALA 153 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2d0bA1 VAL 154 H 0.02 0.30 0.22 -0.55 8.24 8.24 2d0bA1 VAL 154 HA 0.05 0.26 1.03 -0.75 4.13 4.72 2d0bA1 VAL 154 HB 0.08 -0.01 0.01 -0.04 2.12 2.16 2d0bA1 VAL 154 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 2d0bA1 VAL 154 HG23 0.17 -0.02 -0.29 -0.04 0.95 0.76 2d0bA1 THR 155 H 0.02 0.67 0.32 -0.55 8.28 8.73 2d0bA1 THR 155 HA 0.02 0.17 0.91 -0.75 4.39 4.74 2d0bA1 THR 155 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 2d0bA1 THR 155 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 2d0bA1 VAL 156 H 0.01 0.22 0.11 -0.55 8.24 8.03 2d0bA1 VAL 156 HA 0.02 0.19 0.99 -0.75 4.13 4.57 2d0bA1 VAL 156 HB -0.01 -0.00 0.13 -0.04 2.12 2.19 2d0bA1 VAL 156 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 2d0bA1 VAL 156 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 2d0bA1 LEU 157 H 0.01 0.78 0.31 -0.55 8.37 8.92 2d0bA1 LEU 157 HA -0.14 0.10 0.77 -0.75 4.35 4.33 2d0bA1 LEU 157 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2d0bA1 LEU 157 HB3 0.04 -0.12 0.26 -0.04 1.64 1.77 2d0bA1 LEU 157 HG -0.22 0.01 -0.04 -0.04 1.64 1.35 2d0bA1 LEU 157 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 2d0bA1 LEU 157 HD23 -0.65 0.03 -0.14 -0.04 0.89 0.09 2d0bA1 ASP 158 H -0.12 0.19 0.09 -0.55 8.40 8.01 2d0bA1 ASP 158 HA -0.08 0.11 0.41 -0.75 4.63 4.32 2d0bA1 ASP 158 HB2 -0.11 -0.08 0.10 -0.04 2.71 2.58 2d0bA1 ASP 158 HB3 -0.09 0.07 0.13 -0.04 2.70 2.77 2d0bA1 ASN 159 H -0.10 0.21 0.06 -0.55 8.53 8.16 2d0bA1 ASN 159 HA -0.08 0.03 0.28 -0.75 4.76 4.24 2d0bA1 ASN 159 HB2 -0.09 0.22 -0.29 -0.04 2.88 2.68 2d0bA1 ASN 159 HB3 -0.10 0.13 -0.26 -0.04 2.79 2.52 2d0bA1 ASN 159 HD21 -0.29 0.42 -0.28 -0.04 7.03 6.84 2d0bA1 ASN 159 HD22 -0.31 -0.06 -0.45 -0.04 7.74 6.88 2d0bA1 PRO 160 HA -0.04 0.18 0.55 -0.51 4.44 4.62 2d0bA1 PRO 160 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.17 2d0bA1 PRO 160 HB3 -0.05 0.09 0.07 -0.04 2.02 2.10 2d0bA1 PRO 160 HG2 -0.09 -0.10 0.03 -0.04 2.03 1.83 2d0bA1 PRO 160 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 2d0bA1 PRO 160 HD2 -0.08 -0.11 0.00 -0.04 3.68 3.45 2d0bA1 PRO 160 HD3 -0.07 0.27 0.18 -0.04 3.65 4.00 2d0bA1 GLN 161 H -0.16 0.15 -0.25 -0.55 8.47 7.66 2d0bA1 GLN 161 HA -0.29 0.09 0.46 -0.75 4.36 3.87 2d0bA1 GLN 161 HB2 -0.28 0.00 0.08 -0.04 2.15 1.91 2d0bA1 GLN 161 HB3 -0.41 0.05 0.07 -0.04 2.02 1.69 2d0bA1 GLN 161 HG2 -1.69 -0.01 -0.18 -0.04 2.40 0.47 2d0bA1 GLN 161 HG3 -0.71 0.00 0.04 -0.04 2.39 1.68 2d0bA1 GLN 161 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 2d0bA1 GLN 161 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.60 2d0bA1 TYR 162 H -0.11 0.62 -0.15 -0.55 8.29 8.09 2d0bA1 TYR 162 HA -0.25 -0.02 0.35 -0.75 4.56 3.89 2d0bA1 TYR 162 HB2 -0.14 0.08 -0.06 -0.04 3.06 2.89 2d0bA1 TYR 162 HB3 -0.12 0.14 0.12 -0.04 2.98 3.09 2d0bA1 TYR 162 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.93 2d0bA1 TYR 162 HE2 0.16 -0.09 -0.06 -0.04 6.85 6.82 2d0bA1 ASN 163 H 0.10 0.80 -0.05 -0.55 8.53 8.84 2d0bA1 ASN 163 HA 0.10 -0.09 0.44 -0.75 4.76 4.46 2d0bA1 ASN 163 HB2 0.02 0.18 0.20 -0.04 2.88 3.24 2d0bA1 ASN 163 HB3 0.05 -0.08 0.07 -0.04 2.79 2.79 2d0bA1 ASN 163 HD21 -0.02 0.30 0.21 -0.04 7.03 7.48 2d0bA1 ASN 163 HD22 0.00 0.13 0.11 -0.04 7.74 7.94 2d0bA1 ARG 164 H -0.07 0.40 -0.36 -0.55 8.46 7.88 2d0bA1 ARG 164 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2d0bA1 ARG 164 HB2 -0.04 0.14 0.17 -0.04 1.90 2.13 2d0bA1 ARG 164 HB3 -0.08 0.08 0.17 -0.04 1.80 1.94 2d0bA1 ARG 164 HG2 0.12 -0.02 -0.11 -0.04 1.67 1.62 2d0bA1 ARG 164 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 2d0bA1 ARG 164 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 2d0bA1 ARG 164 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 2d0bA1 TRP 165 H -0.01 0.60 -0.04 -0.55 7.97 7.97 2d0bA1 TRP 165 HA -0.09 0.04 0.41 -0.75 4.62 4.23 2d0bA1 TRP 165 HB2 -0.21 0.12 0.17 -0.04 3.23 3.26 2d0bA1 TRP 165 HB3 -0.16 -0.06 -0.02 -0.04 3.23 2.95 2d0bA1 TRP 165 HD1 -0.05 -0.02 -0.09 -0.04 7.22 7.01 2d0bA1 TRP 165 HE1 -0.03 -0.01 -0.03 -0.04 10.20 10.09 2d0bA1 TRP 165 HE3 -0.12 -0.02 -0.05 -0.04 7.59 7.36 2d0bA1 TRP 165 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.34 2d0bA1 TRP 165 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 2d0bA1 TRP 165 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.05 2d0bA1 GLN 166 H -0.08 0.57 -0.12 -0.55 8.47 8.28 2d0bA1 GLN 166 HA -0.15 0.19 0.46 -0.75 4.36 4.11 2d0bA1 GLN 166 HB2 -0.48 0.09 0.10 -0.04 2.15 1.82 2d0bA1 GLN 166 HB3 -0.15 0.03 0.13 -0.04 2.02 1.99 2d0bA1 GLN 166 HG2 -0.46 -0.01 0.01 -0.04 2.40 1.90 2d0bA1 GLN 166 HG3 -1.06 -0.09 -0.03 -0.04 2.39 1.17 2d0bA1 GLN 166 HE21 0.01 0.03 -0.10 -0.04 6.97 6.87 2d0bA1 GLN 166 HE22 -0.14 -0.05 -0.07 -0.04 7.69 7.39 2d0bA1 ARG 167 H -0.01 0.64 -0.03 -0.55 8.46 8.50 2d0bA1 ARG 167 HA 0.00 0.00 0.41 -0.75 4.34 4.00 2d0bA1 ARG 167 HB2 0.02 -0.06 0.11 -0.04 1.90 1.94 2d0bA1 ARG 167 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 2d0bA1 ARG 167 HG2 0.03 0.18 0.20 -0.04 1.67 2.04 2d0bA1 ARG 167 HG3 0.03 0.03 -0.25 -0.04 1.67 1.44 2d0bA1 ARG 167 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2d0bA1 ARG 167 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 2d0bA1 SER 168 H 0.02 0.21 -0.74 -0.55 8.46 7.41 2d0bA1 SER 168 HA 0.01 0.07 0.60 -0.75 4.49 4.42 2d0bA1 SER 168 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 2d0bA1 SER 168 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 2d0bA1 GLY 169 H -0.02 0.45 -0.31 -0.55 8.43 8.00 2d0bA1 GLY 169 HA2 -0.02 -0.03 0.24 -0.51 4.01 3.70 2d0bA1 GLY 169 HA3 -0.02 0.15 0.86 -0.51 4.01 4.49 2d0bA1 MET 170 H -0.05 0.56 0.12 -0.55 8.47 8.55 2d0bA1 MET 170 HA -0.12 0.14 0.78 -0.75 4.52 4.56 2d0bA1 MET 170 HB2 -0.20 0.03 -0.00 -0.04 2.15 1.94 2d0bA1 MET 170 HB3 -0.08 -0.04 -0.03 -0.04 2.03 1.84 2d0bA1 MET 170 HG2 -0.21 0.01 -0.26 -0.04 2.63 2.12 2d0bA1 MET 170 HG3 -0.30 0.01 -0.06 -0.04 2.56 2.17 2d0bA1 MET 170 HE3 -0.86 0.02 -0.05 -0.04 2.10 1.17 2d0bA1 PRO 171 HA -0.04 0.15 0.49 -0.51 4.44 4.53 2d0bA1 PRO 171 HB2 0.03 -0.13 0.08 -0.04 2.28 2.21 2d0bA1 PRO 171 HB3 0.01 0.15 0.09 -0.04 2.02 2.23 2d0bA1 PRO 171 HG2 -0.13 -0.32 0.06 -0.04 2.03 1.60 2d0bA1 PRO 171 HG3 0.03 0.12 0.08 -0.04 2.03 2.22 2d0bA1 PRO 171 HD2 -0.15 0.08 0.28 -0.04 3.68 3.84 2d0bA1 PRO 171 HD3 -0.04 0.43 0.24 -0.04 3.65 4.24 2d0bA1 GLN 172 H 0.06 0.21 0.15 -0.55 8.47 8.34 2d0bA1 GLN 172 HA 0.06 0.12 0.34 -0.75 4.36 4.12 2d0bA1 GLN 172 HB2 0.14 -0.02 0.14 -0.04 2.15 2.38 2d0bA1 GLN 172 HB3 0.14 0.00 -0.03 -0.04 2.02 2.08 2d0bA1 GLN 172 HG2 0.31 0.03 0.05 -0.04 2.40 2.75 2d0bA1 GLN 172 HG3 0.35 0.02 0.07 -0.04 2.39 2.79 2d0bA1 GLN 172 HE21 0.37 0.52 0.16 -0.04 6.97 7.98 2d0bA1 GLN 172 HE22 0.68 -0.02 0.03 -0.04 7.69 8.33 2d0bA1 THR 173 H 0.07 0.10 -0.21 -0.55 8.28 7.69 2d0bA1 THR 173 HA 0.21 0.07 0.32 -0.75 4.39 4.23 2d0bA1 THR 173 HB 0.33 0.03 -0.06 -0.04 4.32 4.58 2d0bA1 THR 173 HG23 0.17 0.02 0.04 -0.04 1.22 1.41 2d0bA1 LYS 174 H -0.27 0.19 -0.29 -0.55 8.42 7.50 2d0bA1 LYS 174 HA -0.94 0.05 0.42 -0.75 4.32 3.09 2d0bA1 LYS 174 HB2 -1.13 -0.04 0.09 -0.04 1.87 0.74 2d0bA1 LYS 174 HB3 -0.42 0.13 0.03 -0.04 1.79 1.50 2d0bA1 LYS 174 HG2 -0.41 0.00 -0.14 -0.04 1.46 0.86 2d0bA1 LYS 174 HG3 -0.65 -0.02 0.08 -0.04 1.46 0.83 2d0bA1 LYS 174 HD2 -0.20 -0.03 0.03 -0.04 1.69 1.46 2d0bA1 LYS 174 HD3 -0.26 0.02 0.02 -0.04 1.68 1.42 2d0bA1 LYS 174 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.87 2d0bA1 LYS 174 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.65 2d0bA1 MET 175 H -0.10 0.43 -0.24 -0.55 8.47 8.02 2d0bA1 MET 175 HA -0.02 0.06 0.34 -0.75 4.52 4.14 2d0bA1 MET 175 HB2 0.10 0.06 0.12 -0.04 2.15 2.38 2d0bA1 MET 175 HB3 0.27 -0.04 -0.05 -0.04 2.03 2.16 2d0bA1 MET 175 HG2 0.26 -0.00 -0.11 -0.04 2.63 2.74 2d0bA1 MET 175 HG3 -0.02 0.19 -0.33 -0.04 2.56 2.36 2d0bA1 MET 175 HE3 -0.56 0.02 -0.06 -0.04 2.10 1.46 2d0bA1 LYS 176 H 0.03 0.73 -0.09 -0.55 8.42 8.54 2d0bA1 LYS 176 HA 0.03 -0.01 0.33 -0.75 4.32 3.90 2d0bA1 LYS 176 HB2 -0.15 0.12 0.08 -0.04 1.87 1.88 2d0bA1 LYS 176 HB3 -0.73 -0.07 -0.05 -0.04 1.79 0.91 2d0bA1 LYS 176 HG2 -0.12 -0.07 -0.04 -0.04 1.46 1.19 2d0bA1 LYS 176 HG3 0.01 0.06 0.03 -0.04 1.46 1.51 2d0bA1 LYS 176 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.50 2d0bA1 LYS 176 HD3 0.03 0.00 -0.24 -0.04 1.68 1.44 2d0bA1 LYS 176 HE2 -0.62 0.01 -0.05 -0.04 2.99 2.29 2d0bA1 LYS 176 HE3 -0.17 -0.05 -0.05 -0.04 2.99 2.67 2d0bA1 ALA 177 H 0.21 0.48 -0.26 -0.55 8.40 8.28 2d0bA1 ALA 177 HA 0.71 -0.05 0.34 -0.75 4.34 4.58 2d0bA1 ALA 177 HB3 0.12 0.06 0.07 -0.04 1.41 1.61 2d0bA1 LEU 178 H -0.00 0.57 -0.18 -0.55 8.37 8.21 2d0bA1 LEU 178 HA -0.02 0.01 0.38 -0.75 4.35 3.97 2d0bA1 LEU 178 HB2 -0.07 0.13 0.15 -0.04 1.64 1.81 2d0bA1 LEU 178 HB3 -0.09 -0.06 -0.01 -0.04 1.64 1.44 2d0bA1 LEU 178 HG -0.21 0.23 0.08 -0.04 1.64 1.70 2d0bA1 LEU 178 HD13 -0.59 -0.02 -0.05 -0.04 0.93 0.23 2d0bA1 LEU 178 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 2d0bA1 LEU 179 H 0.12 0.63 -0.12 -0.55 8.37 8.46 2d0bA1 LEU 179 HA 0.11 0.02 0.37 -0.75 4.35 4.10 2d0bA1 LEU 179 HB2 0.05 0.04 0.05 -0.04 1.64 1.75 2d0bA1 LEU 179 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.52 2d0bA1 LEU 179 HG 0.24 0.24 -0.04 -0.04 1.64 2.04 2d0bA1 LEU 179 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.82 2d0bA1 LEU 179 HD23 0.18 -0.02 -0.13 -0.04 0.89 0.89 2d0bA1 HIS 180 H 0.27 0.73 -0.16 -0.55 8.41 8.71 2d0bA1 HIS 180 HA 0.10 -0.00 0.37 -0.75 4.63 4.34 2d0bA1 HIS 180 HB2 0.37 0.16 0.11 -0.04 3.26 3.87 2d0bA1 HIS 180 HB3 0.25 -0.05 -0.12 -0.04 3.20 3.24 2d0bA1 HIS 180 HD2 -0.17 0.26 -0.08 -0.04 6.97 6.94 2d0bA1 HIS 180 HE1 0.05 -0.09 -0.32 -0.04 7.75 7.35 2d0bA1 ASN 181 H 0.23 0.66 -0.10 -0.55 8.53 8.78 2d0bA1 ASN 181 HA 0.18 -0.03 0.34 -0.75 4.76 4.49 2d0bA1 ASN 181 HB2 0.01 0.03 0.10 -0.04 2.88 2.98 2d0bA1 ASN 181 HB3 0.04 0.12 0.16 -0.04 2.79 3.08 2d0bA1 ASN 181 HD21 0.03 0.53 0.19 -0.04 7.03 7.74 2d0bA1 ASN 181 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2d0bA1 ARG 182 H 0.09 0.63 -0.16 -0.55 8.46 8.46 2d0bA1 ARG 182 HA 0.05 0.03 0.46 -0.75 4.34 4.13 2d0bA1 ARG 182 HB2 0.08 0.07 0.09 -0.04 1.90 2.10 2d0bA1 ARG 182 HB3 0.06 -0.04 0.02 -0.04 1.80 1.79 2d0bA1 ARG 182 HG2 0.05 -0.05 0.03 -0.04 1.67 1.65 2d0bA1 ARG 182 HG3 0.05 0.13 0.10 -0.04 1.67 1.92 2d0bA1 ARG 182 HD2 0.13 -0.00 -0.11 -0.04 3.22 3.19 2d0bA1 ARG 182 HD3 0.09 -0.03 -0.02 -0.04 3.22 3.22 2d0bA1 THR 183 H 0.06 0.54 -0.27 -0.55 8.28 8.07 2d0bA1 THR 183 HA 0.03 0.03 0.36 -0.75 4.39 4.06 2d0bA1 THR 183 HB 0.01 0.07 -0.01 -0.04 4.32 4.35 2d0bA1 THR 183 HG23 0.02 -0.06 -0.35 -0.04 1.22 0.80 2d0bA1 LEU 184 H 0.09 0.63 -0.22 -0.55 8.37 8.32 2d0bA1 LEU 184 HA 0.07 -0.01 0.32 -0.75 4.35 3.98 2d0bA1 LEU 184 HB2 0.12 0.16 0.10 -0.04 1.64 1.98 2d0bA1 LEU 184 HB3 0.10 -0.08 -0.10 -0.04 1.64 1.52 2d0bA1 LEU 184 HG 0.17 0.19 -0.08 -0.04 1.64 1.88 2d0bA1 LEU 184 HD13 0.17 -0.03 -0.20 -0.04 0.93 0.83 2d0bA1 LEU 184 HD23 0.11 -0.03 -0.20 -0.04 0.89 0.73 2d0bA1 VAL 185 H 0.06 0.52 -0.23 -0.55 8.24 8.04 2d0bA1 VAL 185 HA 0.04 -0.02 0.31 -0.75 4.13 3.71 2d0bA1 VAL 185 HB 0.04 0.13 0.14 -0.04 2.12 2.38 2d0bA1 VAL 185 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2d0bA1 VAL 185 HG23 0.05 0.05 -0.08 -0.04 0.95 0.93 2d0bA1 LYS 186 H 0.03 0.45 -0.27 -0.55 8.42 8.08 2d0bA1 LYS 186 HA 0.01 0.02 0.38 -0.75 4.32 3.98 2d0bA1 LYS 186 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 2d0bA1 LYS 186 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.73 2d0bA1 LYS 186 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2d0bA1 LYS 186 HG3 0.02 0.19 0.09 -0.04 1.46 1.72 2d0bA1 LYS 186 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2d0bA1 LYS 186 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 2d0bA1 LYS 186 HE2 0.03 0.05 -0.17 -0.04 2.99 2.87 2d0bA1 LYS 186 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.83 2d0bA1 LEU 187 H 0.02 0.46 -0.24 -0.55 8.37 8.06 2d0bA1 LEU 187 HA -0.01 0.07 0.35 -0.75 4.35 4.01 2d0bA1 LEU 187 HB2 0.04 0.01 -0.02 -0.04 1.64 1.62 2d0bA1 LEU 187 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 2d0bA1 LEU 187 HG 0.00 -0.00 -0.28 -0.04 1.64 1.32 2d0bA1 LEU 187 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.69 2d0bA1 LEU 187 HD23 0.11 0.00 -0.38 -0.04 0.89 0.58 2d0bA1 VAL 188 H 0.00 0.58 -0.19 -0.55 8.24 8.09 2d0bA1 VAL 188 HA -0.07 0.01 0.33 -0.75 4.13 3.65 2d0bA1 VAL 188 HB 0.01 0.09 0.12 -0.04 2.12 2.30 2d0bA1 VAL 188 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.74 2d0bA1 VAL 188 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 2d0bA1 ASP 189 H -0.01 0.52 -0.13 -0.55 8.40 8.24 2d0bA1 ASP 189 HA -0.01 0.01 0.38 -0.75 4.63 4.25 2d0bA1 ASP 189 HB2 -0.00 0.08 0.09 -0.04 2.71 2.83 2d0bA1 ASP 189 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 2d0bA1 ALA 190 H -0.02 0.43 -0.25 -0.55 8.40 8.02 2d0bA1 ALA 190 HA -0.02 0.01 0.42 -0.75 4.34 4.00 2d0bA1 ALA 190 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2d0bA1 ILE 191 H -0.06 0.46 -0.22 -0.55 8.25 7.88 2d0bA1 ILE 191 HA -0.03 0.12 0.72 -0.75 4.18 4.23 2d0bA1 ILE 191 HB -0.24 -0.14 0.04 -0.04 1.89 1.51 2d0bA1 ILE 191 HG12 -0.16 0.28 0.10 -0.04 1.49 1.66 2d0bA1 ILE 191 HG13 -0.19 0.22 -0.29 -0.04 1.21 0.91 2d0bA1 ILE 191 HG23 -0.09 -0.01 -0.05 -0.04 0.93 0.74 2d0bA1 ILE 191 HD13 -0.65 -0.09 -0.20 -0.04 0.88 -0.11 2d0bA1 ALA 192 H -0.04 0.25 -0.38 -0.55 8.40 7.68 2d0bA1 ALA 192 HA -0.04 0.12 0.31 -0.75 4.34 3.98 2d0bA1 ALA 192 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2d0bA1 PRO 193 HA -0.01 0.03 0.32 -0.51 4.44 4.27 2d0bA1 PRO 193 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 2d0bA1 PRO 193 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 2d0bA1 PRO 193 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2d0bA1 PRO 193 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 2d0bA1 PRO 193 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2d0bA1 PRO 193 HD3 0.00 0.20 0.45 -0.04 3.65 4.27 2d0bA1 ALA 194 H -0.02 0.42 0.10 -0.55 8.40 8.36 2d0bA1 ALA 194 HA 0.00 -0.04 0.47 -0.75 4.34 4.02 2d0bA1 ALA 194 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 2d0bA1 GLU 195 H -0.00 0.15 0.17 -0.55 8.60 8.36 2d0bA1 GLU 195 HA -0.08 0.22 0.79 -0.75 4.29 4.47 2d0bA1 GLU 195 HB2 0.00 -0.06 0.05 -0.04 2.09 2.05 2d0bA1 GLU 195 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.93 2d0bA1 GLU 195 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2d0bA1 GLU 195 HG3 -0.02 0.16 -0.35 -0.04 2.34 2.09 2d0bA1 PRO 196 HA 0.19 0.02 0.46 -0.51 4.44 4.60 2d0bA1 PRO 196 HB2 0.10 0.11 -0.03 -0.04 2.28 2.41 2d0bA1 PRO 196 HB3 0.03 0.01 -0.08 -0.04 2.02 1.93 2d0bA1 PRO 196 HG2 0.02 -0.01 -0.08 -0.04 2.03 1.92 2d0bA1 PRO 196 HG3 -0.02 0.01 -0.07 -0.04 2.03 1.90 2d0bA1 PRO 196 HD2 -0.05 0.10 0.13 -0.04 3.68 3.82 2d0bA1 PRO 196 HD3 -0.20 0.21 -0.01 -0.04 3.65 3.61 2d0bA1 GLU 197 H 0.11 0.27 0.25 -0.55 8.60 8.69 2d0bA1 GLU 197 HA 0.05 0.07 0.51 -0.75 4.29 4.17 2d0bA1 GLU 197 HB2 0.05 0.16 0.27 -0.04 2.09 2.52 2d0bA1 GLU 197 HB3 0.04 -0.02 0.15 -0.04 1.99 2.13 2d0bA1 GLU 197 HG2 0.05 0.03 0.11 -0.04 2.34 2.49 2d0bA1 GLU 197 HG3 0.07 -0.00 0.20 -0.04 2.34 2.57 2d0bA1 ALA 198 H 0.06 0.19 0.00 -0.55 8.40 8.11 2d0bA1 ALA 198 HA 0.14 0.20 0.61 -0.75 4.34 4.54 2d0bA1 ALA 198 HB3 -0.09 0.01 -0.10 -0.04 1.41 1.19 2d0bA1 ILE 199 H 0.25 0.72 0.25 -0.55 8.25 8.91 2d0bA1 ILE 199 HA 0.06 0.14 0.96 -0.75 4.18 4.59 2d0bA1 ILE 199 HB 0.11 -0.00 -0.10 -0.04 1.89 1.85 2d0bA1 ILE 199 HG12 0.06 0.01 -0.14 -0.04 1.49 1.39 2d0bA1 ILE 199 HG13 0.08 -0.02 -0.52 -0.04 1.21 0.70 2d0bA1 ILE 199 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.69 2d0bA1 ILE 199 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.66 2d0bA1 ILE 200 H 0.03 0.81 0.26 -0.55 8.25 8.80 2d0bA1 ILE 200 HA 0.08 0.28 1.18 -0.75 4.18 4.97 2d0bA1 ILE 200 HB -0.00 -0.05 0.14 -0.04 1.89 1.94 2d0bA1 ILE 200 HG12 -0.09 0.03 -0.15 -0.04 1.49 1.23 2d0bA1 ILE 200 HG13 -0.07 -0.07 -0.39 -0.04 1.21 0.64 2d0bA1 ILE 200 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.75 2d0bA1 ILE 200 HD13 -0.10 -0.00 -0.18 -0.04 0.88 0.55 2d0bA1 ILE 201 H 0.01 0.66 0.31 -0.55 8.25 8.68 2d0bA1 ILE 201 HA 0.05 0.13 0.90 -0.75 4.18 4.51 2d0bA1 ILE 201 HB -0.22 -0.06 0.03 -0.04 1.89 1.60 2d0bA1 ILE 201 HG12 0.05 0.03 -0.21 -0.04 1.49 1.31 2d0bA1 ILE 201 HG13 -0.02 -0.02 -0.28 -0.04 1.21 0.86 2d0bA1 ILE 201 HG23 -0.27 0.02 -0.24 -0.04 0.93 0.41 2d0bA1 ILE 201 HD13 -0.29 0.01 -0.16 -0.04 0.88 0.40 2d0bA1 ASP 202 H 0.08 0.51 0.28 -0.55 8.40 8.72 2d0bA1 ASP 202 HA 0.03 0.04 0.63 -0.75 4.63 4.58 2d0bA1 ASP 202 HB2 0.08 0.03 0.25 -0.04 2.71 3.02 2d0bA1 ASP 202 HB3 0.12 0.01 0.32 -0.04 2.70 3.10 2d0bA1 GLU 203 H -0.02 0.59 0.25 -0.55 8.60 8.88 2d0bA1 GLU 203 HA -0.21 -0.01 0.27 -0.75 4.29 3.59 2d0bA1 GLU 203 HB2 -0.07 0.01 -0.32 -0.04 2.09 1.67 2d0bA1 GLU 203 HB3 -0.03 -0.08 -0.17 -0.04 1.99 1.67 2d0bA1 GLU 203 HG2 -0.10 -0.07 -0.32 -0.04 2.34 1.81 2d0bA1 GLU 203 HG3 -0.17 0.10 -0.08 -0.04 2.34 2.15 2d0bA1 PHE 204 H -0.55 0.08 0.19 -0.55 8.34 7.50 2d0bA1 PHE 204 HA -0.00 0.16 0.75 -0.75 4.62 4.77 2d0bA1 PHE 204 HB2 0.03 -0.04 0.13 -0.04 3.15 3.23 2d0bA1 PHE 204 HB3 -0.01 0.08 -0.06 -0.04 3.06 3.04 2d0bA1 PHE 204 HD2 -0.09 0.12 -0.12 -0.04 7.28 7.16 2d0bA1 PHE 204 HE2 -0.36 0.06 -0.11 -0.04 7.38 6.93 2d0bA1 PHE 204 HZ 0.20 0.03 -0.28 -0.04 7.32 7.23 2d0bA1 LEU 205 H -0.38 0.10 0.14 -0.55 8.37 7.68 2d0bA1 LEU 205 HA -0.05 0.07 0.34 -0.75 4.35 3.96 2d0bA1 LEU 205 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 2d0bA1 LEU 205 HB3 0.07 0.27 0.09 -0.04 1.64 2.03 2d0bA1 LEU 205 HG -0.95 -0.11 -0.28 -0.04 1.64 0.26 2d0bA1 LEU 205 HD13 -0.10 -0.03 -0.40 -0.04 0.93 0.36 2d0bA1 LEU 205 HD23 0.37 0.02 -0.15 -0.04 0.89 1.10 2d0bA1 LYS 206 H -0.05 0.17 0.10 -0.55 8.42 8.08 2d0bA1 LYS 206 HA -0.07 0.08 0.43 -0.75 4.32 4.00 2d0bA1 LYS 206 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 2d0bA1 LYS 206 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 2d0bA1 LYS 206 HG2 -0.03 0.05 0.06 -0.04 1.46 1.50 2d0bA1 LYS 206 HG3 -0.02 -0.00 0.10 -0.04 1.46 1.49 2d0bA1 LYS 206 HD2 -0.02 0.01 0.03 -0.04 1.69 1.68 2d0bA1 LYS 206 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2d0bA1 LYS 206 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2d0bA1 LYS 206 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2d0bA1 ARG 207 H -0.04 0.20 0.22 -0.55 8.46 8.28 2d0bA1 ARG 207 HA -0.03 0.10 0.40 -0.75 4.34 4.05 2d0bA1 ARG 207 HB2 0.01 0.05 0.21 -0.04 1.90 2.13 2d0bA1 ARG 207 HB3 0.05 -0.05 0.17 -0.04 1.80 1.93 2d0bA1 ARG 207 HG2 0.38 -0.00 -0.22 -0.04 1.67 1.80 2d0bA1 ARG 207 HG3 0.33 0.03 0.04 -0.04 1.67 2.03 2d0bA1 ARG 207 HD2 0.07 0.00 0.07 -0.04 3.22 3.31 2d0bA1 ARG 207 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 2d0bA1 ASP 208 H 0.03 0.08 -0.15 -0.55 8.40 7.81 2d0bA1 ASP 208 HA 0.09 0.11 0.34 -0.75 4.63 4.42 2d0bA1 ASP 208 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2d0bA1 ASP 208 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 2d0bA1 SER 209 H -0.04 0.10 -0.32 -0.55 8.46 7.65 2d0bA1 SER 209 HA -0.20 0.08 0.43 -0.75 4.49 4.04 2d0bA1 SER 209 HB2 -0.07 0.07 0.02 -0.04 3.95 3.93 2d0bA1 SER 209 HB3 -0.23 0.01 -0.01 -0.04 3.93 3.65 2d0bA1 TYR 210 H 0.02 0.44 -0.21 -0.55 8.29 8.00 2d0bA1 TYR 210 HA -0.04 -0.00 0.31 -0.75 4.56 4.07 2d0bA1 TYR 210 HB2 -0.34 -0.04 -0.04 -0.04 3.06 2.60 2d0bA1 TYR 210 HB3 -0.35 0.18 0.19 -0.04 2.98 2.96 2d0bA1 TYR 210 HD2 -0.96 -0.01 -0.07 -0.04 7.15 6.07 2d0bA1 TYR 210 HE2 -0.22 0.05 -0.04 -0.04 6.85 6.61 2d0bA1 PHE 211 H 0.10 0.46 -0.04 -0.55 8.34 8.31 2d0bA1 PHE 211 HA -0.24 0.07 0.38 -0.75 4.62 4.08 2d0bA1 PHE 211 HB2 -0.02 0.05 0.03 -0.04 3.15 3.18 2d0bA1 PHE 211 HB3 -0.04 0.02 -0.04 -0.04 3.06 2.96 2d0bA1 PHE 211 HD2 0.03 0.03 -0.07 -0.04 7.28 7.24 2d0bA1 PHE 211 HE2 0.09 0.04 -0.04 -0.04 7.38 7.44 2d0bA1 PHE 211 HZ 0.10 0.06 0.02 -0.04 7.32 7.46 2d0bA1 ARG 212 H -0.03 0.32 -0.37 -0.55 8.46 7.82 2d0bA1 ARG 212 HA -0.02 0.05 0.41 -0.75 4.34 4.03 2d0bA1 ARG 212 HB2 -0.09 0.09 0.13 -0.04 1.90 1.99 2d0bA1 ARG 212 HB3 -0.27 0.08 0.10 -0.04 1.80 1.67 2d0bA1 ARG 212 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.59 2d0bA1 ARG 212 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.56 2d0bA1 ARG 212 HD2 -0.22 0.02 -0.13 -0.04 3.22 2.84 2d0bA1 ARG 212 HD3 -0.08 -0.01 -0.04 -0.04 3.22 3.05 2d0bA1 TYR 213 H -0.11 0.44 -0.26 -0.55 8.29 7.81 2d0bA1 TYR 213 HA -0.07 0.03 0.41 -0.75 4.56 4.19 2d0bA1 TYR 213 HB2 -0.14 0.25 0.14 -0.04 3.06 3.28 2d0bA1 TYR 213 HB3 -0.10 -0.04 0.05 -0.04 2.98 2.84 2d0bA1 TYR 213 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.07 2d0bA1 TYR 213 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 2d0bA1 LEU 214 H -0.05 0.30 -0.62 -0.55 8.37 7.45 2d0bA1 LEU 214 HA -0.05 0.11 0.72 -0.75 4.35 4.38 2d0bA1 LEU 214 HB2 -0.04 0.12 0.00 -0.04 1.64 1.68 2d0bA1 LEU 214 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.57 2d0bA1 LEU 214 HG -0.45 0.21 -0.07 -0.04 1.64 1.29 2d0bA1 LEU 214 HD13 -0.47 -0.03 -0.07 -0.04 0.93 0.31 2d0bA1 LEU 214 HD23 -0.15 0.03 -0.27 -0.04 0.89 0.45 2d0bA1 SER 215 H 0.00 0.41 -0.35 -0.55 8.46 7.98 2d0bA1 SER 215 HA 0.01 0.03 0.28 -0.75 4.49 4.06 2d0bA1 SER 215 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.92 2d0bA1 SER 215 HB3 -0.00 0.06 0.18 -0.04 3.93 4.13 2d0bA1 ASP 216 H -0.02 0.07 -0.52 -0.55 8.40 7.38 2d0bA1 ASP 216 HA -0.02 0.19 0.71 -0.75 4.63 4.76 2d0bA1 ASP 216 HB2 -0.05 0.01 -0.03 -0.04 2.71 2.61 2d0bA1 ASP 216 HB3 -0.04 -0.02 0.03 -0.04 2.70 2.63 2d0bA1 GLU 217 H -0.02 0.49 -0.23 -0.55 8.60 8.29 2d0bA1 GLU 217 HA -0.02 -0.04 0.41 -0.75 4.29 3.88 2d0bA1 GLU 217 HB2 -0.01 0.20 0.01 -0.04 2.09 2.26 2d0bA1 GLU 217 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 2d0bA1 GLU 217 HG2 -0.05 -0.03 0.07 -0.04 2.34 2.29 2d0bA1 GLU 217 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2d0bA1 ASP 218 H -0.00 0.06 0.16 -0.55 8.40 8.07 2d0bA1 ASP 218 HA 0.00 0.14 0.46 -0.75 4.63 4.48 2d0bA1 ASP 218 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 2d0bA1 ASP 218 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 2d0bA1 ARG 219 H 0.01 0.09 -0.07 -0.55 8.46 7.95 2d0bA1 ARG 219 HA 0.02 0.20 0.81 -0.75 4.34 4.61 2d0bA1 ARG 219 HB2 0.02 -0.05 0.01 -0.04 1.90 1.85 2d0bA1 ARG 219 HB3 0.03 0.01 -0.08 -0.04 1.80 1.71 2d0bA1 ARG 219 HG2 0.01 0.11 -0.13 -0.04 1.67 1.62 2d0bA1 ARG 219 HG3 0.01 -0.09 -0.32 -0.04 1.67 1.23 2d0bA1 ARG 219 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 2d0bA1 ARG 219 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.10 2d0bA1 ILE 220 H 0.04 0.24 0.03 -0.55 8.25 8.01 2d0bA1 ILE 220 HA 0.07 0.16 0.92 -0.75 4.18 4.57 2d0bA1 ILE 220 HB 0.07 -0.02 -0.03 -0.04 1.89 1.87 2d0bA1 ILE 220 HG12 0.03 0.00 -0.20 -0.04 1.49 1.29 2d0bA1 ILE 220 HG13 0.03 -0.06 -0.64 -0.04 1.21 0.50 2d0bA1 ILE 220 HG23 0.20 -0.02 -0.31 -0.04 0.93 0.76 2d0bA1 ILE 220 HD13 0.04 0.06 -0.19 -0.04 0.88 0.76 2d0bA1 ILE 221 H 0.12 0.20 0.03 -0.55 8.25 8.05 2d0bA1 ILE 221 HA 0.09 0.07 0.59 -0.75 4.18 4.18 2d0bA1 ILE 221 HB 0.15 -0.01 0.07 -0.04 1.89 2.06 2d0bA1 ILE 221 HG12 0.08 0.03 -0.11 -0.04 1.49 1.45 2d0bA1 ILE 221 HG13 0.08 -0.02 -0.33 -0.04 1.21 0.90 2d0bA1 ILE 221 HG23 0.10 0.00 -0.25 -0.04 0.93 0.74 2d0bA1 ILE 221 HD13 0.05 0.02 -0.19 -0.04 0.88 0.72 2d0bA1 ARG 222 H 0.09 0.04 0.13 -0.55 8.46 8.17 2d0bA1 ARG 222 HA 0.36 0.19 0.85 -0.75 4.34 4.99 2d0bA1 ARG 222 HB2 0.07 0.02 -0.25 -0.04 1.90 1.71 2d0bA1 ARG 222 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 2d0bA1 ARG 222 HG2 -0.26 0.05 -0.10 -0.04 1.67 1.32 2d0bA1 ARG 222 HG3 -0.86 -0.03 -0.01 -0.04 1.67 0.73 2d0bA1 ARG 222 HD2 -0.18 0.02 -0.08 -0.04 3.22 2.94 2d0bA1 ARG 222 HD3 -0.23 0.01 -0.06 -0.04 3.22 2.90 2d0bA1 GLU 223 H 0.03 -0.00 0.12 -0.55 8.60 8.20 2d0bA1 GLU 223 HA -0.01 0.07 0.32 -0.75 4.29 3.91 2d0bA1 GLU 223 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 2d0bA1 GLU 223 HB3 0.01 0.10 0.11 -0.04 1.99 2.17 2d0bA1 GLU 223 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 2d0bA1 GLU 223 HG3 0.01 0.04 0.10 -0.04 2.34 2.44 2d0bA1 ARG 224 H 0.03 0.11 -0.04 -0.55 8.46 8.01 2d0bA1 ARG 224 HA -0.06 0.21 0.73 -0.75 4.34 4.47 2d0bA1 ARG 224 HB2 0.09 -0.05 0.07 -0.04 1.90 1.96 2d0bA1 ARG 224 HB3 0.14 0.05 0.19 -0.04 1.80 2.14 2d0bA1 ARG 224 HG2 0.05 0.04 0.01 -0.04 1.67 1.73 2d0bA1 ARG 224 HG3 0.02 -0.15 -0.09 -0.04 1.67 1.41 2d0bA1 ARG 224 HD2 0.05 -0.05 -0.06 -0.04 3.22 3.11 2d0bA1 ARG 224 HD3 0.06 0.19 -0.04 -0.04 3.22 3.39 2d0bA1 VAL 225 H -0.00 0.66 -0.38 -0.55 8.24 7.96 2d0bA1 VAL 225 HA 0.10 0.18 0.72 -0.75 4.13 4.39 2d0bA1 VAL 225 HB 0.22 0.11 0.07 -0.04 2.12 2.49 2d0bA1 VAL 225 HG13 0.07 -0.05 -0.25 -0.04 0.97 0.70 2d0bA1 VAL 225 HG23 0.17 0.01 -0.40 -0.04 0.95 0.69 2d0bA1 HIS 226 H 0.19 0.84 0.45 -0.55 8.41 9.34 2d0bA1 HIS 226 HA 0.02 0.15 0.94 -0.75 4.63 4.99 2d0bA1 HIS 226 HB2 0.00 -0.08 0.13 -0.04 3.26 3.28 2d0bA1 HIS 226 HB3 0.01 -0.03 -0.04 -0.04 3.20 3.09 2d0bA1 HIS 226 HD2 0.01 -0.05 -0.05 -0.04 6.97 6.84 2d0bA1 HIS 226 HE1 0.02 0.08 0.02 -0.04 7.75 7.82 2d0bA1 CYS 227 H 0.01 0.21 0.12 -0.55 8.50 8.30 2d0bA1 CYS 227 HA -0.10 0.21 0.86 -0.75 4.58 4.80 2d0bA1 CYS 227 HB2 -0.07 -0.04 0.24 -0.04 2.97 3.07 2d0bA1 CYS 227 HB3 -0.17 -0.04 0.07 -0.04 2.97 2.78 2d0bA1 LEU 228 H -0.02 0.55 0.30 -0.55 8.37 8.66 2d0bA1 LEU 228 HA -0.00 0.24 1.01 -0.75 4.35 4.85 2d0bA1 LEU 228 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.54 2d0bA1 LEU 228 HB3 0.02 0.11 -0.05 -0.04 1.64 1.68 2d0bA1 LEU 228 HG 0.06 -0.09 -0.59 -0.04 1.64 0.98 2d0bA1 LEU 228 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 2d0bA1 LEU 228 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 2d0bA1 PRO 229 HA 0.01 0.05 0.60 -0.51 4.44 4.59 2d0bA1 PRO 229 HB2 0.01 0.05 0.01 -0.04 2.28 2.32 2d0bA1 PRO 229 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2d0bA1 PRO 229 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2d0bA1 PRO 229 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2d0bA1 PRO 229 HD2 0.01 0.13 0.24 -0.04 3.68 4.01 2d0bA1 PRO 229 HD3 -0.01 0.15 0.17 -0.04 3.65 3.93 2d0bA1 LYS 230 H 0.03 0.18 0.20 -0.55 8.42 8.27 2d0bA1 LYS 230 HA 0.03 0.01 0.39 -0.75 4.32 3.99 2d0bA1 LYS 230 HB2 0.02 0.17 -0.21 -0.04 1.87 1.80 2d0bA1 LYS 230 HB3 0.02 -0.06 0.21 -0.04 1.79 1.93 2d0bA1 LYS 230 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2d0bA1 LYS 230 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 2d0bA1 LYS 230 HD2 0.02 -0.17 -0.13 -0.04 1.69 1.36 2d0bA1 LYS 230 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 2d0bA1 LYS 230 HE2 0.02 0.04 0.04 -0.04 2.99 3.06 2d0bA1 LYS 230 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 2d0bA1 ALA 231 H 0.03 0.14 -0.13 -0.55 8.40 7.90 2d0bA1 ALA 231 HA 0.03 0.15 0.21 -0.75 4.34 3.98 2d0bA1 ALA 231 HB3 0.04 0.06 -0.02 -0.04 1.41 1.45 2d0bA1 GLU 232 H 0.04 0.06 -0.38 -0.55 8.60 7.77 2d0bA1 GLU 232 HA 0.05 0.02 0.27 -0.75 4.29 3.87 2d0bA1 GLU 232 HB2 0.03 0.02 0.03 -0.04 2.09 2.12 2d0bA1 GLU 232 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 2d0bA1 GLU 232 HG2 0.02 0.09 -0.12 -0.04 2.34 2.30 2d0bA1 GLU 232 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.27 2d0bA1 SER 233 H 0.03 0.45 -0.37 -0.55 8.46 8.02 2d0bA1 SER 233 HA 0.02 0.09 0.56 -0.75 4.49 4.41 2d0bA1 SER 233 HB2 0.02 -0.00 0.11 -0.04 3.95 4.04 2d0bA1 SER 233 HB3 0.02 -0.10 0.06 -0.04 3.93 3.87 2d0bA1 VAL 234 H 0.04 0.58 -0.28 -0.55 8.24 8.04 2d0bA1 VAL 234 HA 0.03 0.08 0.75 -0.75 4.13 4.23 2d0bA1 VAL 234 HB 0.05 0.09 0.11 -0.04 2.12 2.33 2d0bA1 VAL 234 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 2d0bA1 VAL 234 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 2d0bA1 HIS 235 H 0.09 0.32 0.01 -0.55 8.41 8.29 2d0bA1 HIS 235 HA -0.01 0.23 0.64 -0.75 4.63 4.74 2d0bA1 HIS 235 HB2 -0.02 0.09 -0.44 -0.04 3.26 2.85 2d0bA1 HIS 235 HB3 0.00 -0.17 -0.08 -0.04 3.20 2.91 2d0bA1 HIS 235 HD2 -0.03 0.32 -0.10 -0.04 6.97 7.12 2d0bA1 HIS 235 HE1 -0.03 0.05 0.08 -0.04 7.75 7.81 2d0bA1 VAL 236 H -0.39 0.34 0.12 -0.55 8.24 7.76 2d0bA1 VAL 236 HA -0.00 0.05 0.32 -0.75 4.13 3.74 2d0bA1 VAL 236 HB -0.13 0.08 0.11 -0.04 2.12 2.14 2d0bA1 VAL 236 HG13 -0.10 0.04 -0.05 -0.04 0.97 0.82 2d0bA1 VAL 236 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 2d0bA1 SER 237 H 0.78 0.16 -0.38 -0.55 8.46 8.47 2d0bA1 SER 237 HA 0.11 0.10 0.29 -0.75 4.49 4.23 2d0bA1 SER 237 HB2 0.06 0.17 0.01 -0.04 3.95 4.14 2d0bA1 SER 237 HB3 0.10 0.09 0.04 -0.04 3.93 4.11 2d0bA1 VAL 238 H 0.14 0.42 -0.27 -0.55 8.24 7.98 2d0bA1 VAL 238 HA 0.07 0.05 0.34 -0.75 4.13 3.83 2d0bA1 VAL 238 HB 0.07 0.13 -0.15 -0.04 2.12 2.13 2d0bA1 VAL 238 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 2d0bA1 VAL 238 HG23 0.07 0.01 -0.04 -0.04 0.95 0.94 2d0bA1 ALA 239 H 0.06 0.34 -0.12 -0.55 8.40 8.13 2d0bA1 ALA 239 HA 0.03 -0.06 0.39 -0.75 4.34 3.94 2d0bA1 ALA 239 HB3 0.02 0.11 0.03 -0.04 1.41 1.53 2d0bA1 ALA 240 H 0.04 0.52 -0.31 -0.55 8.40 8.10 2d0bA1 ALA 240 HA 0.00 0.04 0.32 -0.75 4.34 3.95 2d0bA1 ALA 240 HB3 0.02 0.05 -0.01 -0.04 1.41 1.43 2d0bA1 ALA 241 H 0.05 0.45 -0.29 -0.55 8.40 8.06 2d0bA1 ALA 241 HA 0.04 0.02 0.24 -0.75 4.34 3.88 2d0bA1 ALA 241 HB3 0.06 0.09 -0.04 -0.04 1.41 1.48 2d0bA1 SER 242 H 0.04 0.56 -0.20 -0.55 8.46 8.32 2d0bA1 SER 242 HA 0.03 -0.03 0.25 -0.75 4.49 3.99 2d0bA1 SER 242 HB2 0.03 0.16 0.09 -0.04 3.95 4.18 2d0bA1 SER 242 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.83 2d0bA1 ILE 243 H 0.02 0.52 -0.23 -0.55 8.25 8.01 2d0bA1 ILE 243 HA 0.04 -0.00 0.41 -0.75 4.18 3.87 2d0bA1 ILE 243 HB -0.00 0.15 0.12 -0.04 1.89 2.11 2d0bA1 ILE 243 HG12 0.02 -0.04 0.02 -0.04 1.49 1.46 2d0bA1 ILE 243 HG13 0.02 0.02 0.06 -0.04 1.21 1.27 2d0bA1 ILE 243 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2d0bA1 ILE 243 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 2d0bA1 ILE 244 H 0.00 0.61 -0.14 -0.55 8.25 8.17 2d0bA1 ILE 244 HA 0.00 0.01 0.39 -0.75 4.18 3.83 2d0bA1 ILE 244 HB 0.00 0.07 0.08 -0.04 1.89 2.01 2d0bA1 ILE 244 HG12 -0.21 -0.03 -0.03 -0.04 1.49 1.18 2d0bA1 ILE 244 HG13 -0.08 0.17 0.03 -0.04 1.21 1.28 2d0bA1 ILE 244 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 2d0bA1 ILE 244 HD13 -0.21 -0.01 -0.18 -0.04 0.88 0.43 2d0bA1 ALA 245 H 0.04 0.72 -0.17 -0.55 8.40 8.45 2d0bA1 ALA 245 HA 0.07 -0.01 0.24 -0.75 4.34 3.88 2d0bA1 ALA 245 HB3 0.02 0.03 -0.05 -0.04 1.41 1.38 2d0bA1 ARG 246 H 0.06 0.62 -0.20 -0.55 8.46 8.39 2d0bA1 ARG 246 HA 0.08 -0.06 0.39 -0.75 4.34 4.00 2d0bA1 ARG 246 HB2 0.07 0.16 0.13 -0.04 1.90 2.21 2d0bA1 ARG 246 HB3 0.07 -0.07 -0.01 -0.04 1.80 1.74 2d0bA1 ARG 246 HG2 -0.02 -0.13 0.02 -0.04 1.67 1.50 2d0bA1 ARG 246 HG3 0.01 0.19 0.05 -0.04 1.67 1.88 2d0bA1 ARG 246 HD2 0.00 -0.07 -0.07 -0.04 3.22 3.04 2d0bA1 ARG 246 HD3 0.03 0.04 -0.11 -0.04 3.22 3.13 2d0bA1 TYR 247 H 0.19 0.61 -0.21 -0.55 8.29 8.33 2d0bA1 TYR 247 HA 0.03 -0.03 0.38 -0.75 4.56 4.19 2d0bA1 TYR 247 HB2 0.00 0.04 0.05 -0.04 3.06 3.12 2d0bA1 TYR 247 HB3 0.00 0.14 0.16 -0.04 2.98 3.24 2d0bA1 TYR 247 HD2 0.00 0.00 -0.18 -0.04 7.15 6.93 2d0bA1 TYR 247 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 2d0bA1 VAL 248 H 0.19 0.66 -0.13 -0.55 8.24 8.41 2d0bA1 VAL 248 HA -0.02 0.03 0.40 -0.75 4.13 3.79 2d0bA1 VAL 248 HB 0.11 0.10 0.06 -0.04 2.12 2.35 2d0bA1 VAL 248 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 2d0bA1 VAL 248 HG23 0.17 0.05 -0.03 -0.04 0.95 1.09 2d0bA1 PHE 249 H 0.19 0.57 -0.22 -0.55 8.34 8.33 2d0bA1 PHE 249 HA -0.04 0.00 0.33 -0.75 4.62 4.16 2d0bA1 PHE 249 HB2 -0.01 0.04 0.04 -0.04 3.15 3.18 2d0bA1 PHE 249 HB3 -0.02 0.11 0.14 -0.04 3.06 3.25 2d0bA1 PHE 249 HD2 -0.03 0.00 -0.15 -0.04 7.28 7.07 2d0bA1 PHE 249 HE2 -0.03 0.18 -0.00 -0.04 7.38 7.48 2d0bA1 PHE 249 HZ -0.02 0.17 0.06 -0.04 7.32 7.49 2d0bA1 LEU 250 H 0.07 0.64 -0.14 -0.55 8.37 8.39 2d0bA1 LEU 250 HA -0.09 -0.02 0.43 -0.75 4.35 3.91 2d0bA1 LEU 250 HB2 -0.14 0.19 0.16 -0.04 1.64 1.81 2d0bA1 LEU 250 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.48 2d0bA1 LEU 250 HG 0.12 0.24 0.11 -0.04 1.64 2.07 2d0bA1 LEU 250 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 2d0bA1 LEU 250 HD23 0.09 -0.03 0.03 -0.04 0.89 0.93 2d0bA1 GLU 251 H -0.24 0.54 -0.18 -0.55 8.60 8.17 2d0bA1 GLU 251 HA -0.19 -0.00 0.43 -0.75 4.29 3.77 2d0bA1 GLU 251 HB2 -0.42 0.10 0.13 -0.04 2.09 1.87 2d0bA1 GLU 251 HB3 -0.17 0.10 0.14 -0.04 1.99 2.02 2d0bA1 GLU 251 HG2 -0.10 -0.03 -0.07 -0.04 2.34 2.09 2d0bA1 GLU 251 HG3 -0.15 -0.03 0.05 -0.04 2.34 2.17 2d0bA1 GLU 252 H -0.18 0.65 -0.14 -0.55 8.60 8.38 2d0bA1 GLU 252 HA -0.14 0.01 0.45 -0.75 4.29 3.86 2d0bA1 GLU 252 HB2 -0.29 0.15 0.18 -0.04 2.09 2.08 2d0bA1 GLU 252 HB3 -0.19 -0.08 0.03 -0.04 1.99 1.71 2d0bA1 GLU 252 HG2 -0.08 0.24 0.03 -0.04 2.34 2.49 2d0bA1 GLU 252 HG3 -0.06 -0.08 -0.07 -0.04 2.34 2.09 2d0bA1 MET 253 H -0.37 0.61 -0.10 -0.55 8.47 8.06 2d0bA1 MET 253 HA -0.28 0.00 0.48 -0.75 4.52 3.97 2d0bA1 MET 253 HB2 -0.27 0.10 0.19 -0.04 2.15 2.13 2d0bA1 MET 253 HB3 -0.21 -0.03 0.05 -0.04 2.03 1.80 2d0bA1 MET 253 HG2 -1.25 0.25 0.05 -0.04 2.63 1.64 2d0bA1 MET 253 HG3 -0.50 -0.08 -0.03 -0.04 2.56 1.91 2d0bA1 MET 253 HE3 -0.11 -0.01 -0.06 -0.04 2.10 1.87 2d0bA1 GLU 254 H -0.17 0.55 -0.15 -0.55 8.60 8.29 2d0bA1 GLU 254 HA -0.11 -0.00 0.47 -0.75 4.29 3.89 2d0bA1 GLU 254 HB2 -0.11 0.14 0.15 -0.04 2.09 2.23 2d0bA1 GLU 254 HB3 -0.08 -0.04 0.04 -0.04 1.99 1.86 2d0bA1 GLU 254 HG2 -0.08 -0.08 0.03 -0.04 2.34 2.16 2d0bA1 GLU 254 HG3 -0.12 0.36 0.10 -0.04 2.34 2.64 2d0bA1 GLN 255 H -0.13 0.47 -0.16 -0.55 8.47 8.10 2d0bA1 GLN 255 HA -0.08 0.04 0.49 -0.75 4.36 4.05 2d0bA1 GLN 255 HB2 -0.10 0.11 0.21 -0.04 2.15 2.33 2d0bA1 GLN 255 HB3 -0.08 -0.05 0.04 -0.04 2.02 1.90 2d0bA1 GLN 255 HG2 -0.08 0.06 0.08 -0.04 2.40 2.42 2d0bA1 GLN 255 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.26 2d0bA1 GLN 255 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2d0bA1 GLN 255 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.53 2d0bA1 LEU 256 H -0.14 0.63 -0.04 -0.55 8.37 8.27 2d0bA1 LEU 256 HA -0.11 0.04 0.49 -0.75 4.35 4.02 2d0bA1 LEU 256 HB2 -0.16 0.11 0.17 -0.04 1.64 1.73 2d0bA1 LEU 256 HB3 -0.18 0.04 0.17 -0.04 1.64 1.63 2d0bA1 LEU 256 HG -0.15 -0.02 -0.02 -0.04 1.64 1.41 2d0bA1 LEU 256 HD13 -0.10 0.03 0.09 -0.04 0.93 0.90 2d0bA1 LEU 256 HD23 -0.14 -0.02 0.12 -0.04 0.89 0.81 2d0bA1 SER 257 H -0.14 0.66 -0.07 -0.55 8.46 8.37 2d0bA1 SER 257 HA -0.16 0.12 0.47 -0.75 4.49 4.16 2d0bA1 SER 257 HB2 -0.11 0.11 0.13 -0.04 3.95 4.04 2d0bA1 SER 257 HB3 -0.11 -0.07 -0.06 -0.04 3.93 3.65 2d0bA1 ARG 258 H -0.09 0.34 -0.43 -0.55 8.46 7.73 2d0bA1 ARG 258 HA -0.06 0.02 0.46 -0.75 4.34 4.00 2d0bA1 ARG 258 HB2 -0.06 0.12 0.15 -0.04 1.90 2.06 2d0bA1 ARG 258 HB3 -0.06 0.12 0.11 -0.04 1.80 1.93 2d0bA1 ARG 258 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.55 2d0bA1 ARG 258 HG3 -0.05 -0.04 0.04 -0.04 1.67 1.58 2d0bA1 ARG 258 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 2d0bA1 ARG 258 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.10 2d0bA1 ALA 259 H -0.08 0.37 -0.15 -0.55 8.40 8.00 2d0bA1 ALA 259 HA -0.05 0.03 0.46 -0.75 4.34 4.02 2d0bA1 ALA 259 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 2d0bA1 VAL 260 H -0.09 0.39 -0.22 -0.55 8.24 7.77 2d0bA1 VAL 260 HA -0.07 0.07 0.56 -0.75 4.13 3.94 2d0bA1 VAL 260 HB -0.14 0.04 0.11 -0.04 2.12 2.09 2d0bA1 VAL 260 HG13 -0.12 -0.03 -0.16 -0.04 0.97 0.62 2d0bA1 VAL 260 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.76 2d0bA1 GLY 261 H -0.08 0.43 -0.18 -0.55 8.43 8.05 2d0bA1 GLY 261 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.72 2d0bA1 GLY 261 HA3 -0.05 0.10 0.56 -0.51 4.01 4.11 2d0bA1 LEU 262 H -0.10 0.37 0.03 -0.55 8.37 8.13 2d0bA1 LEU 262 HA -0.06 0.04 0.57 -0.75 4.35 4.14 2d0bA1 LEU 262 HB2 -0.06 0.16 -0.29 -0.04 1.64 1.41 2d0bA1 LEU 262 HB3 -0.11 -0.04 -0.21 -0.04 1.64 1.24 2d0bA1 LEU 262 HG -0.06 -0.09 0.02 -0.04 1.64 1.47 2d0bA1 LEU 262 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2d0bA1 LEU 262 HD23 -0.13 -0.02 -0.32 -0.04 0.89 0.38 2d0bA1 LEU 263 H -0.07 0.12 0.08 -0.55 8.37 7.95 2d0bA1 LEU 263 HA -0.10 0.03 0.45 -0.75 4.35 3.98 2d0bA1 LEU 263 HB2 -0.05 0.02 0.08 -0.04 1.64 1.65 2d0bA1 LEU 263 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.63 2d0bA1 LEU 263 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 2d0bA1 LEU 263 HD13 -0.03 0.00 -0.43 -0.04 0.93 0.43 2d0bA1 LEU 263 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 2d0bA1 LEU 264 H -0.15 0.14 0.18 -0.55 8.37 7.99 2d0bA1 LEU 264 HA -0.32 0.18 0.76 -0.75 4.35 4.21 2d0bA1 LEU 264 HB2 -0.22 -0.05 0.16 -0.04 1.64 1.49 2d0bA1 LEU 264 HB3 -0.57 0.02 0.01 -0.04 1.64 1.06 2d0bA1 LEU 264 HG -0.30 0.12 0.07 -0.04 1.64 1.49 2d0bA1 LEU 264 HD13 -0.30 0.01 -0.09 -0.04 0.93 0.51 2d0bA1 LEU 264 HD23 -0.89 0.00 -0.19 -0.04 0.89 -0.23 2d0bA1 PRO 265 HA 0.06 0.02 0.49 -0.51 4.44 4.50 2d0bA1 PRO 265 HB2 0.10 0.02 -0.03 -0.04 2.28 2.34 2d0bA1 PRO 265 HB3 0.06 0.01 0.02 -0.04 2.02 2.08 2d0bA1 PRO 265 HG2 0.27 -0.04 -0.07 -0.04 2.03 2.16 2d0bA1 PRO 265 HG3 0.13 0.04 -0.16 -0.04 2.03 2.01 2d0bA1 PRO 265 HD2 0.07 0.09 0.24 -0.04 3.68 4.04 2d0bA1 PRO 265 HD3 0.02 0.28 0.08 -0.04 3.65 4.00 2d0bA1 LYS 266 H 0.10 0.03 0.15 -0.55 8.42 8.14 2d0bA1 LYS 266 HA 0.19 0.21 0.57 -0.75 4.32 4.55 2d0bA1 LYS 266 HB2 0.09 -0.04 0.06 -0.04 1.87 1.94 2d0bA1 LYS 266 HB3 0.13 -0.08 0.16 -0.04 1.79 1.95 2d0bA1 LYS 266 HG2 0.20 0.13 0.01 -0.04 1.46 1.76 2d0bA1 LYS 266 HG3 0.10 -0.02 0.08 -0.04 1.46 1.59 2d0bA1 LYS 266 HD2 0.21 -0.02 0.04 -0.04 1.69 1.88 2d0bA1 LYS 266 HD3 0.20 0.04 0.02 -0.04 1.68 1.90 2d0bA1 LYS 266 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 2d0bA1 LYS 266 HE3 0.07 0.01 0.02 -0.04 2.99 3.05 2d0bA1 GLY 267 H 0.11 0.10 0.16 -0.55 8.43 8.26 2d0bA1 GLY 267 HA2 0.07 0.07 0.31 -0.51 4.01 3.95 2d0bA1 GLY 267 HA3 0.07 0.01 0.52 -0.51 4.01 4.10 2d0bA1 ALA 268 H 0.05 0.08 0.18 -0.55 8.40 8.16 2d0bA1 ALA 268 HA 0.03 0.16 0.74 -0.75 4.34 4.52 2d0bA1 ALA 268 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 2d0bA1 GLY 269 H 0.03 0.11 0.10 -0.55 8.43 8.12 2d0bA1 GLY 269 HA2 -0.01 0.22 0.60 -0.51 4.01 4.31 2d0bA1 GLY 269 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 2d0bA1 ALA 270 H -0.00 0.20 0.18 -0.55 8.40 8.23 2d0bA1 ALA 270 HA -0.02 0.12 0.42 -0.75 4.34 4.10 2d0bA1 ALA 270 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 2d0bA1 ILE 271 H 0.02 0.08 -0.15 -0.55 8.25 7.64 2d0bA1 ILE 271 HA 0.03 0.11 0.38 -0.75 4.18 3.95 2d0bA1 ILE 271 HB 0.03 0.01 0.09 -0.04 1.89 1.97 2d0bA1 ILE 271 HG12 0.06 0.05 -0.09 -0.04 1.49 1.47 2d0bA1 ILE 271 HG13 0.04 0.02 0.07 -0.04 1.21 1.30 2d0bA1 ILE 271 HG23 0.06 -0.00 -0.09 -0.04 0.93 0.85 2d0bA1 ILE 271 HD13 0.03 0.01 -0.01 -0.04 0.88 0.88 2d0bA1 VAL 272 H 0.03 0.15 -0.49 -0.55 8.24 7.39 2d0bA1 VAL 272 HA 0.24 0.13 0.39 -0.75 4.13 4.14 2d0bA1 VAL 272 HB -0.06 0.18 -0.08 -0.04 2.12 2.13 2d0bA1 VAL 272 HG13 -0.29 0.00 -0.14 -0.04 0.97 0.50 2d0bA1 VAL 272 HG23 0.12 0.03 -0.27 -0.04 0.95 0.78 2d0bA1 ASP 273 H -0.04 0.25 -0.19 -0.55 8.40 7.87 2d0bA1 ASP 273 HA -0.11 0.05 0.38 -0.75 4.63 4.19 2d0bA1 ASP 273 HB2 -0.03 0.14 0.14 -0.04 2.71 2.92 2d0bA1 ASP 273 HB3 -0.05 -0.00 -0.07 -0.04 2.70 2.54 2d0bA1 GLU 274 H 0.02 0.46 -0.17 -0.55 8.60 8.36 2d0bA1 GLU 274 HA 0.03 0.06 0.38 -0.75 4.29 4.00 2d0bA1 GLU 274 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 2d0bA1 GLU 274 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 2d0bA1 GLU 274 HG2 0.01 0.14 0.05 -0.04 2.34 2.50 2d0bA1 GLU 274 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.23 2d0bA1 ALA 275 H 0.11 0.47 -0.14 -0.55 8.40 8.30 2d0bA1 ALA 275 HA 0.06 0.03 0.39 -0.75 4.34 4.07 2d0bA1 ALA 275 HB3 0.19 0.03 0.12 -0.04 1.41 1.71 2d0bA1 ALA 276 H 0.24 0.62 -0.19 -0.55 8.40 8.53 2d0bA1 ALA 276 HA 0.37 0.01 0.36 -0.75 4.34 4.32 2d0bA1 ALA 276 HB3 0.18 0.01 0.04 -0.04 1.41 1.61 2d0bA1 ALA 277 H 0.07 0.44 -0.31 -0.55 8.40 8.05 2d0bA1 ALA 277 HA 0.04 0.00 0.38 -0.75 4.34 4.01 2d0bA1 ALA 277 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2d0bA1 ARG 278 H 0.05 0.53 -0.12 -0.55 8.46 8.37 2d0bA1 ARG 278 HA 0.02 0.02 0.42 -0.75 4.34 4.04 2d0bA1 ARG 278 HB2 0.03 0.11 0.18 -0.04 1.90 2.17 2d0bA1 ARG 278 HB3 0.00 -0.01 -0.07 -0.04 1.80 1.69 2d0bA1 ARG 278 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 2d0bA1 ARG 278 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2d0bA1 ARG 278 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2d0bA1 ARG 278 HD3 0.02 -0.03 -0.14 -0.04 3.22 3.04 2d0bA1 ILE 279 H 0.05 0.52 -0.22 -0.55 8.25 8.05 2d0bA1 ILE 279 HA -0.00 0.07 0.33 -0.75 4.18 3.83 2d0bA1 ILE 279 HB 0.09 0.07 0.09 -0.04 1.89 2.10 2d0bA1 ILE 279 HG12 -0.06 0.02 -0.10 -0.04 1.49 1.31 2d0bA1 ILE 279 HG13 -0.00 0.24 -0.00 -0.04 1.21 1.41 2d0bA1 ILE 279 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 2d0bA1 ILE 279 HD13 -0.11 -0.04 -0.17 -0.04 0.88 0.53 2d0bA1 ILE 280 H 0.06 0.54 -0.19 -0.55 8.25 8.11 2d0bA1 ILE 280 HA 0.03 -0.04 -0.04 -0.75 4.18 3.39 2d0bA1 ILE 280 HB 0.04 0.21 0.13 -0.04 1.89 2.23 2d0bA1 ILE 280 HG12 0.05 -0.15 0.00 -0.04 1.49 1.36 2d0bA1 ILE 280 HG13 0.07 0.15 0.05 -0.04 1.21 1.44 2d0bA1 ILE 280 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.74 2d0bA1 ILE 280 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 2d0bA1 ARG 281 H 0.02 0.46 -0.21 -0.55 8.46 8.18 2d0bA1 ARG 281 HA 0.01 0.00 0.42 -0.75 4.34 4.01 2d0bA1 ARG 281 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 2d0bA1 ARG 281 HB3 0.01 -0.03 0.05 -0.04 1.80 1.78 2d0bA1 ARG 281 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 2d0bA1 ARG 281 HG3 0.02 0.20 0.14 -0.04 1.67 1.98 2d0bA1 ARG 281 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 2d0bA1 ARG 281 HD3 0.01 0.10 0.04 -0.04 3.22 3.33 2d0bA1 ALA 282 H 0.01 0.56 -0.05 -0.55 8.40 8.37 2d0bA1 ALA 282 HA -0.00 0.07 0.63 -0.75 4.34 4.29 2d0bA1 ALA 282 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2d0bA1 ARG 283 H 0.00 0.56 -0.01 -0.55 8.46 8.46 2d0bA1 ARG 283 HA -0.01 0.16 0.98 -0.75 4.34 4.73 2d0bA1 ARG 283 HB2 -0.01 0.03 0.01 -0.04 1.90 1.90 2d0bA1 ARG 283 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.78 2d0bA1 ARG 283 HG2 -0.01 -0.15 -0.29 -0.04 1.67 1.18 2d0bA1 ARG 283 HG3 -0.03 0.04 0.00 -0.04 1.67 1.64 2d0bA1 ARG 283 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2d0bA1 ARG 283 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.06 2d0bA1 GLY 284 H 0.01 0.38 0.03 -0.55 8.43 8.30 2d0bA1 GLY 284 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 2d0bA1 GLY 284 HA3 0.01 0.12 0.85 -0.51 4.01 4.48 2d0bA1 GLU 285 H 0.02 0.19 0.18 -0.55 8.60 8.45 2d0bA1 GLU 285 HA 0.04 0.08 0.41 -0.75 4.29 4.07 2d0bA1 GLU 285 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 2d0bA1 GLU 285 HB3 0.02 -0.00 0.14 -0.04 1.99 2.11 2d0bA1 GLU 285 HG2 0.03 -0.01 -0.24 -0.04 2.34 2.08 2d0bA1 GLU 285 HG3 0.05 -0.01 0.04 -0.04 2.34 2.37 2d0bA1 GLU 286 H 0.02 0.13 -0.19 -0.55 8.60 8.02 2d0bA1 GLU 286 HA 0.02 0.04 0.38 -0.75 4.29 3.97 2d0bA1 GLU 286 HB2 0.01 0.08 0.02 -0.04 2.09 2.15 2d0bA1 GLU 286 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2d0bA1 GLU 286 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 2d0bA1 GLU 286 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2d0bA1 MET 287 H 0.01 0.46 -0.58 -0.55 8.47 7.82 2d0bA1 MET 287 HA -0.01 0.04 0.34 -0.75 4.52 4.14 2d0bA1 MET 287 HB2 -0.00 0.11 -0.05 -0.04 2.15 2.16 2d0bA1 MET 287 HB3 0.01 0.12 -0.10 -0.04 2.03 2.02 2d0bA1 MET 287 HG2 -0.02 0.10 -0.04 -0.04 2.63 2.63 2d0bA1 MET 287 HG3 -0.02 -0.11 -0.17 -0.04 2.56 2.22 2d0bA1 MET 287 HE3 -0.02 0.02 0.03 -0.04 2.10 2.08 2d0bA1 LEU 288 H 0.03 0.49 -0.32 -0.55 8.37 8.02 2d0bA1 LEU 288 HA 0.05 0.03 0.31 -0.75 4.35 4.00 2d0bA1 LEU 288 HB2 0.06 0.13 0.06 -0.04 1.64 1.85 2d0bA1 LEU 288 HB3 0.07 -0.09 -0.03 -0.04 1.64 1.55 2d0bA1 LEU 288 HG 0.09 0.07 0.03 -0.04 1.64 1.78 2d0bA1 LEU 288 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 2d0bA1 LEU 288 HD23 0.23 0.00 -0.05 -0.04 0.89 1.02 2d0bA1 GLU 289 H 0.01 0.39 -0.37 -0.55 8.60 8.09 2d0bA1 GLU 289 HA -0.00 0.02 0.40 -0.75 4.29 3.96 2d0bA1 GLU 289 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 2d0bA1 GLU 289 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 2d0bA1 GLU 289 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 2d0bA1 GLU 289 HG3 0.01 -0.01 0.03 -0.04 2.34 2.34 2d0bA1 THR 290 H -0.02 0.44 -0.42 -0.55 8.28 7.73 2d0bA1 THR 290 HA -0.05 0.07 0.68 -0.75 4.39 4.33 2d0bA1 THR 290 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 2d0bA1 THR 290 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 2d0bA1 CYS 291 H -0.04 0.28 -0.16 -0.55 8.50 8.03 2d0bA1 CYS 291 HA -0.09 0.13 1.00 -0.75 4.58 4.87 2d0bA1 CYS 291 HB2 -0.10 -0.08 0.11 -0.04 2.97 2.86 2d0bA1 CYS 291 HB3 -0.09 0.06 -0.16 -0.04 2.97 2.74 2d0bA1 ALA 292 H -0.12 0.49 0.17 -0.55 8.40 8.39 2d0bA1 ALA 292 HA -0.42 0.28 1.09 -0.75 4.34 4.54 2d0bA1 ALA 292 HB3 -0.75 -0.01 -0.12 -0.04 1.41 0.48 2d0bA1 LYS 293 H -0.91 0.72 0.24 -0.55 8.42 7.91 2d0bA1 LYS 293 HA -0.23 0.07 0.67 -0.75 4.32 4.08 2d0bA1 LYS 293 HB2 -1.28 -0.01 0.27 -0.04 1.87 0.81 2d0bA1 LYS 293 HB3 -0.22 -0.14 0.10 -0.04 1.79 1.49 2d0bA1 LYS 293 HG2 -1.61 -0.11 -0.04 -0.04 1.46 -0.34 2d0bA1 LYS 293 HG3 -0.74 0.25 -0.00 -0.04 1.46 0.93 2d0bA1 LYS 293 HD2 -0.81 0.13 -0.05 -0.04 1.69 0.92 2d0bA1 LYS 293 HD3 -0.29 -0.19 -0.01 -0.04 1.68 1.14 2d0bA1 LYS 293 HE2 -0.09 -0.08 -0.03 -0.04 2.99 2.74 2d0bA1 LYS 293 HE3 -0.61 -0.20 -0.13 -0.04 2.99 2.00 2d0bA1 LEU 294 H 0.04 0.39 0.01 -0.55 8.37 8.26 2d0bA1 LEU 294 HA 0.15 0.02 0.22 -0.75 4.35 3.98 2d0bA1 LEU 294 HB2 0.14 -0.01 0.10 -0.04 1.64 1.83 2d0bA1 LEU 294 HB3 0.13 0.01 -0.06 -0.04 1.64 1.68 2d0bA1 LEU 294 HG 0.02 0.16 -0.06 -0.04 1.64 1.73 2d0bA1 LEU 294 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 2d0bA1 LEU 294 HD23 0.08 -0.03 -0.11 -0.04 0.89 0.79 2d0bA1 HIS 295 H 0.57 0.08 -0.20 -0.55 8.41 8.31 2d0bA1 HIS 295 HA 0.14 0.08 0.31 -0.75 4.63 4.42 2d0bA1 HIS 295 HB2 0.13 0.01 0.07 -0.04 3.26 3.43 2d0bA1 HIS 295 HB3 0.15 0.01 0.04 -0.04 3.20 3.35 2d0bA1 HIS 295 HD2 0.42 -0.10 -0.18 -0.04 6.97 7.06 2d0bA1 HIS 295 HE1 0.25 -0.07 -0.03 -0.04 7.75 7.86 2d0bA1 PHE 296 H 0.38 0.47 -0.39 -0.55 8.34 8.24 2d0bA1 PHE 296 HA -0.22 0.01 0.42 -0.75 4.62 4.07 2d0bA1 PHE 296 HB2 0.28 0.26 0.13 -0.04 3.15 3.78 2d0bA1 PHE 296 HB3 -0.06 -0.28 0.05 -0.04 3.06 2.73 2d0bA1 PHE 296 HD2 -0.27 -0.11 0.01 -0.04 7.28 6.87 2d0bA1 PHE 296 HE2 0.06 0.04 -0.16 -0.04 7.38 7.27 2d0bA1 PHE 296 HZ 0.01 0.27 -0.06 -0.04 7.32 7.50 2d0bA1 ALA 297 H -0.11 0.15 0.21 -0.55 8.40 8.10 2d0bA1 ALA 297 HA -0.02 0.14 0.43 -0.75 4.34 4.15 2d0bA1 ALA 297 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 2d0bA1 ASN 298 H -0.08 0.07 -0.40 -0.55 8.53 7.57 2d0bA1 ASN 298 HA -0.21 0.03 0.35 -0.75 4.76 4.17 2d0bA1 ASN 298 HB2 -1.40 0.07 -0.06 -0.04 2.88 1.46 2d0bA1 ASN 298 HB3 -0.84 0.01 -0.07 -0.04 2.79 1.85 2d0bA1 ASN 298 HD21 -0.10 0.34 0.09 -0.04 7.03 7.32 2d0bA1 ASN 298 HD22 -0.23 -0.06 -0.07 -0.04 7.74 7.35 2d0bA1 THR 299 H -0.04 0.47 -0.34 -0.55 8.28 7.82 2d0bA1 THR 299 HA 0.03 0.03 0.36 -0.75 4.39 4.05 2d0bA1 THR 299 HB 0.09 0.11 0.10 -0.04 4.32 4.58 2d0bA1 THR 299 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 2d0bA1 LYS 300 H 0.00 0.26 -0.13 -0.55 8.42 7.99 2d0bA1 LYS 300 HA 0.01 0.05 0.39 -0.75 4.32 4.02 2d0bA1 LYS 300 HB2 -0.01 0.11 0.16 -0.04 1.87 2.08 2d0bA1 LYS 300 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 2d0bA1 LYS 300 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 2d0bA1 LYS 300 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 2d0bA1 LYS 300 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2d0bA1 LYS 300 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2d0bA1 LYS 300 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 2d0bA1 LYS 300 HE3 0.03 0.00 -0.00 -0.04 2.99 2.97 2d0bA1 LYS 301 H -0.05 0.36 -0.17 -0.55 8.42 8.01 2d0bA1 LYS 301 HA -0.02 0.03 0.40 -0.75 4.32 3.97 2d0bA1 LYS 301 HB2 -0.09 0.07 0.11 -0.04 1.87 1.92 2d0bA1 LYS 301 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.69 2d0bA1 LYS 301 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.38 2d0bA1 LYS 301 HG3 -0.06 0.24 0.07 -0.04 1.46 1.68 2d0bA1 LYS 301 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 2d0bA1 LYS 301 HD3 -0.08 -0.03 -0.07 -0.04 1.68 1.45 2d0bA1 LYS 301 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2d0bA1 LYS 301 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 2d0bA1 ALA 302 H -0.06 0.64 -0.12 -0.55 8.40 8.31 2d0bA1 ALA 302 HA -0.01 0.04 0.44 -0.75 4.34 4.06 2d0bA1 ALA 302 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 2d0bA1 LEU 303 H 0.01 0.61 -0.10 -0.55 8.37 8.34 2d0bA1 LEU 303 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2d0bA1 LEU 303 HB2 0.02 0.13 0.16 -0.04 1.64 1.90 2d0bA1 LEU 303 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 2d0bA1 LEU 303 HG 0.04 0.09 0.06 -0.04 1.64 1.79 2d0bA1 LEU 303 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2d0bA1 LEU 303 HD23 0.03 -0.02 0.02 -0.04 0.89 0.89 2d0bA1 ALA 304 H 0.00 0.44 -0.29 -0.55 8.40 8.00 2d0bA1 ALA 304 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2d0bA1 ALA 304 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2d0bA1 ILE 305 H -0.00 0.51 -0.06 -0.55 8.25 8.15 2d0bA1 ILE 305 HA 0.00 0.00 0.38 -0.75 4.18 3.81 2d0bA1 ILE 305 HB 0.01 0.12 0.14 -0.04 1.89 2.11 2d0bA1 ILE 305 HG12 -0.00 -0.05 0.00 -0.04 1.49 1.40 2d0bA1 ILE 305 HG13 -0.01 0.21 0.10 -0.04 1.21 1.47 2d0bA1 ILE 305 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.77 2d0bA1 ILE 305 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.65 2d0bA1 ALA 306 H 0.01 0.55 -0.23 -0.55 8.40 8.18 2d0bA1 ALA 306 HA 0.01 0.05 0.39 -0.75 4.34 4.04 2d0bA1 ALA 306 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2d0bA1 LYS 307 H 0.01 0.47 -0.09 -0.55 8.42 8.26 2d0bA1 LYS 307 HA 0.01 0.07 0.54 -0.75 4.32 4.18 2d0bA1 LYS 307 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2d0bA1 LYS 307 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 2d0bA1 LYS 307 HG2 0.01 0.21 0.24 -0.04 1.46 1.88 2d0bA1 LYS 307 HG3 0.01 0.09 -0.05 -0.04 1.46 1.46 2d0bA1 LYS 307 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2d0bA1 LYS 307 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 2d0bA1 LYS 307 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 2d0bA1 LYS 307 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2d0bA1 ARG 308 H 0.01 0.40 -0.34 -0.55 8.46 7.97 2d0bA1 ARG 308 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 2d0bA1 ARG 308 HB2 0.00 0.19 0.21 -0.04 1.90 2.27 2d0bA1 ARG 308 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 2d0bA1 ARG 308 HG2 0.00 -0.09 -0.02 -0.04 1.67 1.52 2d0bA1 ARG 308 HG3 0.00 -0.05 0.07 -0.04 1.67 1.66 2d0bA1 ARG 308 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2d0bA1 ARG 308 HD3 0.00 0.14 -0.01 -0.04 3.22 3.31 2d0bA1 ARG 309 H 0.01 0.28 -0.88 -0.55 8.46 7.31 2d0bA1 ARG 309 HA 0.00 0.14 0.65 -0.75 4.34 4.37 2d0bA1 ARG 309 HB2 0.01 0.10 0.04 -0.04 1.90 2.00 2d0bA1 ARG 309 HB3 0.01 -0.08 0.04 -0.04 1.80 1.72 2d0bA1 ARG 309 HG2 0.00 -0.01 -0.15 -0.04 1.67 1.48 2d0bA1 ARG 309 HG3 0.01 0.04 -0.42 -0.04 1.67 1.25 2d0bA1 ARG 309 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 2d0bA1 ARG 309 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.09