============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 17 0.840 27.506 29.276 -0.756 -99.200 -91.000 HIS 18 0.900 26.887 33.301 -7.348 -99.200 -91.000 HIS 30 0.900 16.197 34.314 -5.528 -99.200 -91.000 TYR 39 0.840 26.487 36.421 -11.766 -99.200 -91.000 TRP 42 1.040 20.599 39.787 -5.127 -99.200 -91.000 TRP6 42 1.020 19.556 41.819 -4.524 -99.200 -91.000 PHE 52 1.000 33.819 49.942 0.608 -99.200 -91.000 TYR 53 0.840 29.282 46.355 4.654 -99.200 -91.000 PHE 63 1.000 11.786 30.929 -6.351 -99.200 -91.000 PHE 65 1.000 21.617 27.387 -12.497 -99.200 -91.000 TYR 72 0.840 11.423 22.367 0.473 -99.200 -91.000 TYR 74 0.840 9.190 24.665 -3.192 -99.200 -91.000 TRP 79 1.040 10.943 29.797 -0.265 -99.200 -91.000 TRP6 79 1.020 8.755 30.222 -1.056 -99.200 -91.000 HIS 82 0.900 17.390 27.490 1.152 -99.200 -91.000 HIS 96 0.900 24.279 44.958 8.505 -99.200 -91.000 PHE 102 1.000 10.285 34.430 -2.674 -99.200 -91.000 TYR 114 0.840 14.716 31.638 12.885 -99.200 -91.000 PHE 131 1.000 1.187 43.945 -3.743 -99.200 -91.000 TRP 141 1.040 4.607 35.343 -8.473 -99.200 -91.000 TRP6 141 1.020 3.328 36.073 -6.620 -99.200 -91.000 TYR 143 0.840 8.096 33.048 -18.625 -99.200 -91.000 PHE 157 1.000 10.530 41.991 -12.946 -99.200 -91.000 TYR 159 0.840 10.695 55.794 -16.630 -99.200 -91.000 TYR 173 0.840 12.566 30.629 -24.521 -99.200 -91.000 PHE 181 1.000 16.254 26.863 -13.503 -99.200 -91.000 PHE 185 1.000 7.693 31.384 -12.136 -99.200 -91.000 PHE 189 1.000 5.409 32.428 -5.986 -99.200 -91.000 TRP 196 1.040 0.082 31.797 -4.252 -99.200 -91.000 TRP6 196 1.020 -0.347 30.236 -2.522 -99.200 -91.000 HIS 218 0.900 8.018 50.077 -4.355 -99.200 -91.000 HIS 243 0.900 16.603 57.550 -2.159 -99.200 -91.000 PHE 245 1.000 16.804 54.964 -6.194 -99.200 -91.000 HIS 250 0.900 9.803 44.502 -8.625 -99.200 -91.000 TRP 251 1.040 14.831 44.698 -13.731 -99.200 -91.000 TRP6 251 1.020 15.124 45.026 -16.052 -99.200 -91.000 PHE 260 1.000 19.878 48.597 -4.329 -99.200 -91.000 PHE 267 1.000 20.245 50.877 6.450 -99.200 -91.000 PHE 268 1.000 23.644 46.787 4.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0dA1 ASN 3 HA -0.07 -0.09 0.23 -0.75 4.76 4.08 2d0dA1 ASN 3 HB2 -0.12 0.06 0.07 -0.04 2.88 2.85 2d0dA1 ASN 3 HB3 -0.27 0.01 0.12 -0.04 2.79 2.61 2d0dA1 ASN 3 HD21 0.20 0.03 -0.03 -0.04 7.03 7.19 2d0dA1 ASN 3 HD22 0.00 0.06 -0.00 -0.04 7.74 7.76 2d0dA1 LEU 4 H -0.10 0.10 0.09 -0.55 8.37 7.92 2d0dA1 LEU 4 HA -0.23 0.23 0.42 -0.75 4.35 4.02 2d0dA1 LEU 4 HB2 -0.20 -0.07 0.04 -0.04 1.64 1.37 2d0dA1 LEU 4 HB3 -0.72 0.02 0.06 -0.04 1.64 0.96 2d0dA1 LEU 4 HG -0.08 -0.02 0.06 -0.04 1.64 1.56 2d0dA1 LEU 4 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 2d0dA1 LEU 4 HD23 -0.11 0.03 0.00 -0.04 0.89 0.77 2d0dA1 GLU 5 H -0.08 0.03 -0.48 -0.55 8.60 7.52 2d0dA1 GLU 5 HA 0.12 -0.03 0.40 -0.75 4.29 4.03 2d0dA1 GLU 5 HB2 0.27 0.09 -0.05 -0.04 2.09 2.37 2d0dA1 GLU 5 HB3 0.49 -0.09 0.02 -0.04 1.99 2.37 2d0dA1 GLU 5 HG2 0.38 -0.13 -0.09 -0.04 2.34 2.46 2d0dA1 GLU 5 HG3 0.20 -0.01 -0.07 -0.04 2.34 2.42 2d0dA1 ILE 6 H -0.22 0.48 -0.35 -0.55 8.25 7.61 2d0dA1 ILE 6 HA -0.16 -0.02 0.66 -0.75 4.18 3.91 2d0dA1 ILE 6 HB -0.28 0.21 0.14 -0.04 1.89 1.92 2d0dA1 ILE 6 HG12 -1.20 -0.03 -0.05 -0.04 1.49 0.17 2d0dA1 ILE 6 HG13 -1.06 -0.15 -0.08 -0.04 1.21 -0.12 2d0dA1 ILE 6 HG23 -0.17 0.02 -0.10 -0.04 0.93 0.63 2d0dA1 ILE 6 HD13 -0.47 0.01 0.00 -0.04 0.88 0.39 2d0dA1 GLY 7 H -0.21 0.03 0.03 -0.55 8.43 7.73 2d0dA1 GLY 7 HA2 -0.25 0.21 0.90 -0.51 4.01 4.36 2d0dA1 GLY 7 HA3 -0.68 0.03 0.37 -0.51 4.01 3.22 2d0dA1 LYS 8 H -0.54 0.74 0.42 -0.55 8.42 8.49 2d0dA1 LYS 8 HA -0.16 0.16 0.86 -0.75 4.32 4.42 2d0dA1 LYS 8 HB2 -1.12 0.02 0.03 -0.04 1.87 0.76 2d0dA1 LYS 8 HB3 -0.21 0.02 0.10 -0.04 1.79 1.67 2d0dA1 LYS 8 HG2 -0.17 0.02 0.00 -0.04 1.46 1.28 2d0dA1 LYS 8 HG3 -0.31 -0.09 -0.05 -0.04 1.46 0.98 2d0dA1 LYS 8 HD2 -0.46 -0.04 -0.02 -0.04 1.69 1.14 2d0dA1 LYS 8 HD3 -0.15 0.03 -0.00 -0.04 1.68 1.52 2d0dA1 LYS 8 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.88 2d0dA1 LYS 8 HE3 -0.13 -0.05 0.05 -0.04 2.99 2.82 2d0dA1 SER 9 H 0.03 0.19 0.21 -0.55 8.46 8.35 2d0dA1 SER 9 HA 0.19 0.42 1.06 -0.75 4.49 5.41 2d0dA1 SER 9 HB2 0.05 0.01 -0.11 -0.04 3.95 3.86 2d0dA1 SER 9 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 2d0dA1 ILE 10 H 0.16 0.52 0.32 -0.55 8.25 8.70 2d0dA1 ILE 10 HA 0.07 0.09 0.66 -0.75 4.18 4.25 2d0dA1 ILE 10 HB 0.12 0.04 -0.28 -0.04 1.89 1.73 2d0dA1 ILE 10 HG12 -0.04 0.13 -0.11 -0.04 1.49 1.42 2d0dA1 ILE 10 HG13 0.01 -0.04 0.12 -0.04 1.21 1.26 2d0dA1 ILE 10 HG23 -0.28 0.02 -0.21 -0.04 0.93 0.41 2d0dA1 ILE 10 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.64 2d0dA1 LEU 11 H 0.02 0.18 0.12 -0.55 8.37 8.15 2d0dA1 LEU 11 HA 0.04 0.11 0.53 -0.75 4.35 4.28 2d0dA1 LEU 11 HB2 0.02 -0.00 0.03 -0.04 1.64 1.65 2d0dA1 LEU 11 HB3 0.02 0.04 0.12 -0.04 1.64 1.77 2d0dA1 LEU 11 HG 0.02 -0.13 -0.27 -0.04 1.64 1.22 2d0dA1 LEU 11 HD13 0.02 0.03 -0.38 -0.04 0.93 0.56 2d0dA1 LEU 11 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2d0dA1 ALA 12 H 0.07 0.70 0.23 -0.55 8.40 8.85 2d0dA1 ALA 12 HA 0.02 0.18 0.78 -0.75 4.34 4.57 2d0dA1 ALA 12 HB3 0.04 0.02 -0.21 -0.04 1.41 1.22 2d0dA1 ALA 13 H 0.04 0.24 0.11 -0.55 8.40 8.24 2d0dA1 ALA 13 HA 0.05 0.06 0.32 -0.75 4.34 4.01 2d0dA1 ALA 13 HB3 0.14 0.08 0.03 -0.04 1.41 1.61 2d0dA1 GLY 14 H 0.04 0.04 -0.41 -0.55 8.43 7.55 2d0dA1 GLY 14 HA2 0.02 -0.02 0.18 -0.51 4.01 3.68 2d0dA1 GLY 14 HA3 0.03 0.12 0.38 -0.51 4.01 4.02 2d0dA1 VAL 15 H 0.04 0.51 -0.44 -0.55 8.24 7.80 2d0dA1 VAL 15 HA -0.04 0.15 0.97 -0.75 4.13 4.46 2d0dA1 VAL 15 HB -0.12 0.08 0.06 -0.04 2.12 2.09 2d0dA1 VAL 15 HG13 -0.18 -0.00 -0.11 -0.04 0.97 0.64 2d0dA1 VAL 15 HG23 -0.20 0.04 -0.15 -0.04 0.95 0.60 2d0dA1 LEU 16 H 0.00 0.15 0.12 -0.55 8.37 8.10 2d0dA1 LEU 16 HA 0.06 0.06 0.43 -0.75 4.35 4.13 2d0dA1 LEU 16 HB2 0.03 0.01 0.10 -0.04 1.64 1.73 2d0dA1 LEU 16 HB3 0.04 -0.05 0.17 -0.04 1.64 1.76 2d0dA1 LEU 16 HG 0.07 0.04 -0.18 -0.04 1.64 1.53 2d0dA1 LEU 16 HD13 0.05 0.01 -0.16 -0.04 0.93 0.78 2d0dA1 LEU 16 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 2d0dA1 THR 17 H 0.11 0.74 0.45 -0.55 8.28 9.02 2d0dA1 THR 17 HA 0.18 0.06 1.09 -0.75 4.39 4.97 2d0dA1 THR 17 HB 0.11 0.04 0.13 -0.04 4.32 4.55 2d0dA1 THR 17 HG23 0.20 0.03 -0.13 -0.04 1.22 1.28 2d0dA1 ASN 18 H 0.22 0.12 0.20 -0.55 8.53 8.52 2d0dA1 ASN 18 HA 0.16 0.37 0.82 -0.75 4.76 5.35 2d0dA1 ASN 18 HB2 0.21 0.19 -0.12 -0.04 2.88 3.12 2d0dA1 ASN 18 HB3 0.26 -0.18 0.07 -0.04 2.79 2.90 2d0dA1 ASN 18 HD21 0.20 0.36 0.21 -0.04 7.03 7.75 2d0dA1 ASN 18 HD22 0.35 -0.22 0.04 -0.04 7.74 7.86 2d0dA1 TYR 19 H -0.02 0.66 0.40 -0.55 8.29 8.78 2d0dA1 TYR 19 HA 0.11 0.12 0.76 -0.75 4.56 4.78 2d0dA1 TYR 19 HB2 0.07 -0.02 -0.14 -0.04 3.06 2.94 2d0dA1 TYR 19 HB3 0.07 0.02 -0.37 -0.04 2.98 2.66 2d0dA1 TYR 19 HD2 0.03 0.13 -0.29 -0.04 7.15 6.97 2d0dA1 TYR 19 HE2 0.01 0.02 -0.40 -0.04 6.85 6.44 2d0dA1 HIS 20 H 0.28 0.43 0.22 -0.55 8.41 8.80 2d0dA1 HIS 20 HA -0.13 0.11 0.87 -0.75 4.63 4.73 2d0dA1 HIS 20 HB2 0.15 -0.04 0.11 -0.04 3.26 3.44 2d0dA1 HIS 20 HB3 0.08 0.04 0.00 -0.04 3.20 3.28 2d0dA1 HIS 20 HD2 0.22 0.07 -0.04 -0.04 6.97 7.18 2d0dA1 HIS 20 HE1 -0.20 0.38 -0.32 -0.04 7.75 7.57 2d0dA1 ASP 21 H -0.00 0.22 0.08 -0.55 8.40 8.15 2d0dA1 ASP 21 HA 0.13 0.34 0.86 -0.75 4.63 5.21 2d0dA1 ASP 21 HB2 0.21 -0.04 -0.21 -0.04 2.71 2.63 2d0dA1 ASP 21 HB3 0.02 -0.04 0.13 -0.04 2.70 2.78 2d0dA1 VAL 22 H 0.08 0.64 0.25 -0.55 8.24 8.66 2d0dA1 VAL 22 HA 0.04 0.15 1.00 -0.75 4.13 4.57 2d0dA1 VAL 22 HB 0.07 -0.02 0.05 -0.04 2.12 2.18 2d0dA1 VAL 22 HG13 0.04 0.01 -0.06 -0.04 0.97 0.91 2d0dA1 VAL 22 HG23 0.09 -0.02 -0.22 -0.04 0.95 0.76 2d0dA1 GLY 23 H 0.02 0.07 0.16 -0.55 8.43 8.13 2d0dA1 GLY 23 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 2d0dA1 GLY 23 HA3 0.03 0.43 0.96 -0.51 4.01 4.92 2d0dA1 GLU 24 H -0.01 0.35 -0.01 -0.55 8.60 8.38 2d0dA1 GLU 24 HA 0.01 0.17 0.75 -0.75 4.29 4.47 2d0dA1 GLU 24 HB2 -0.02 0.02 -0.08 -0.04 2.09 1.97 2d0dA1 GLU 24 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 2d0dA1 GLU 24 HG2 0.00 0.10 -0.17 -0.04 2.34 2.23 2d0dA1 GLU 24 HG3 -0.01 -0.09 -0.36 -0.04 2.34 1.84 2d0dA1 GLY 25 H -0.00 0.14 0.08 -0.55 8.43 8.11 2d0dA1 GLY 25 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 2d0dA1 GLY 25 HA3 -0.04 0.25 0.84 -0.51 4.01 4.55 2d0dA1 GLN 26 H -0.00 0.17 0.19 -0.55 8.47 8.28 2d0dA1 GLN 26 HA -0.01 0.09 0.48 -0.75 4.36 4.17 2d0dA1 GLN 26 HB2 0.07 -0.01 0.16 -0.04 2.15 2.33 2d0dA1 GLN 26 HB3 0.31 0.01 0.18 -0.04 2.02 2.49 2d0dA1 GLN 26 HG2 0.16 -0.04 -0.01 -0.04 2.40 2.46 2d0dA1 GLN 26 HG3 -0.03 0.04 -0.34 -0.04 2.39 2.02 2d0dA1 GLN 26 HE21 -0.42 0.03 -0.01 -0.04 6.97 6.53 2d0dA1 GLN 26 HE22 -0.77 0.05 0.12 -0.04 7.69 7.05 2d0dA1 PRO 27 HA 0.00 0.28 0.71 -0.51 4.44 4.92 2d0dA1 PRO 27 HB2 -0.07 -0.02 -0.02 -0.04 2.28 2.13 2d0dA1 PRO 27 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 2d0dA1 PRO 27 HG2 -0.14 0.06 0.35 -0.04 2.03 2.26 2d0dA1 PRO 27 HG3 -0.07 -0.01 0.16 -0.04 2.03 2.07 2d0dA1 PRO 27 HD2 -0.10 0.04 0.34 -0.04 3.68 3.91 2d0dA1 PRO 27 HD3 -0.04 0.19 0.29 -0.04 3.65 4.05 2d0dA1 VAL 28 H -0.03 0.64 0.36 -0.55 8.24 8.66 2d0dA1 VAL 28 HA -0.18 0.18 0.89 -0.75 4.13 4.26 2d0dA1 VAL 28 HB -0.05 -0.02 -0.02 -0.04 2.12 1.99 2d0dA1 VAL 28 HG13 -0.06 -0.04 -0.32 -0.04 0.97 0.51 2d0dA1 VAL 28 HG23 -0.39 0.02 -0.27 -0.04 0.95 0.27 2d0dA1 ILE 29 H -0.09 0.72 0.31 -0.55 8.25 8.65 2d0dA1 ILE 29 HA -0.06 0.27 1.07 -0.75 4.18 4.70 2d0dA1 ILE 29 HB -0.05 -0.07 0.11 -0.04 1.89 1.84 2d0dA1 ILE 29 HG12 -0.07 0.09 -0.07 -0.04 1.49 1.39 2d0dA1 ILE 29 HG13 -0.06 0.01 -0.09 -0.04 1.21 1.03 2d0dA1 ILE 29 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 2d0dA1 ILE 29 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.58 2d0dA1 LEU 30 H -0.14 0.77 0.41 -0.55 8.37 8.86 2d0dA1 LEU 30 HA -0.42 0.16 0.96 -0.75 4.35 4.30 2d0dA1 LEU 30 HB2 -0.66 -0.04 0.14 -0.04 1.64 1.03 2d0dA1 LEU 30 HB3 -2.27 -0.08 -0.04 -0.04 1.64 -0.79 2d0dA1 LEU 30 HG -0.31 0.11 -0.18 -0.04 1.64 1.22 2d0dA1 LEU 30 HD13 -0.53 -0.03 -0.14 -0.04 0.93 0.20 2d0dA1 LEU 30 HD23 -0.48 0.00 -0.23 -0.04 0.89 0.15 2d0dA1 ILE 31 H 0.04 0.80 0.36 -0.55 8.25 8.91 2d0dA1 ILE 31 HA 0.10 0.18 1.00 -0.75 4.18 4.71 2d0dA1 ILE 31 HB 0.05 -0.12 0.22 -0.04 1.89 2.00 2d0dA1 ILE 31 HG12 -0.01 0.06 -0.24 -0.04 1.49 1.26 2d0dA1 ILE 31 HG13 -0.02 0.01 -0.11 -0.04 1.21 1.04 2d0dA1 ILE 31 HG23 -0.15 0.04 -0.02 -0.04 0.93 0.75 2d0dA1 ILE 31 HD13 -0.02 0.05 -0.20 -0.04 0.88 0.67 2d0dA1 HIS 32 H 0.20 0.21 0.12 -0.55 8.41 8.40 2d0dA1 HIS 32 HA 0.16 0.01 0.43 -0.75 4.63 4.48 2d0dA1 HIS 32 HB2 -0.06 -0.11 0.05 -0.04 3.26 3.10 2d0dA1 HIS 32 HB3 0.18 0.00 0.00 -0.04 3.20 3.34 2d0dA1 HIS 32 HD2 0.24 0.19 0.08 -0.04 6.97 7.44 2d0dA1 HIS 32 HE1 -0.62 0.10 -0.10 -0.04 7.75 7.08 2d0dA1 GLY 33 H 0.09 0.01 0.12 -0.55 8.43 8.10 2d0dA1 GLY 33 HA2 0.26 0.12 0.67 -0.51 4.01 4.55 2d0dA1 GLY 33 HA3 0.17 -0.07 0.37 -0.51 4.01 3.98 2d0dA1 SER 34 H 0.18 0.04 0.11 -0.55 8.46 8.24 2d0dA1 SER 34 HA -0.32 0.34 1.00 -0.75 4.49 4.75 2d0dA1 SER 34 HB2 0.20 0.14 0.13 -0.04 3.95 4.38 2d0dA1 SER 34 HB3 -1.02 0.00 -0.08 -0.04 3.93 2.79 2d0dA1 GLY 35 H 0.12 -0.05 -0.15 -0.55 8.43 7.80 2d0dA1 GLY 35 HA2 0.26 0.19 0.48 -0.51 4.01 4.42 2d0dA1 GLY 35 HA3 0.03 -0.03 0.25 -0.51 4.01 3.75 2d0dA1 PRO 36 HA -0.95 0.09 0.50 -0.51 4.44 3.57 2d0dA1 PRO 36 HB2 -0.76 0.01 -0.02 -0.04 2.28 1.47 2d0dA1 PRO 36 HB3 -1.15 0.16 0.09 -0.04 2.02 1.07 2d0dA1 PRO 36 HG2 -0.75 -0.05 0.09 -0.04 2.03 1.28 2d0dA1 PRO 36 HG3 -1.10 0.08 0.07 -0.04 2.03 1.03 2d0dA1 PRO 36 HD2 -0.22 -0.06 0.20 -0.04 3.68 3.56 2d0dA1 PRO 36 HD3 -0.12 0.38 0.21 -0.04 3.65 4.08 2d0dA1 GLY 37 H -0.11 0.22 0.15 -0.55 8.43 8.15 2d0dA1 GLY 37 HA2 0.15 0.13 0.17 -0.51 4.01 3.94 2d0dA1 GLY 37 HA3 -0.10 0.07 0.31 -0.51 4.01 3.77 2d0dA1 VAL 38 H -0.06 0.37 -0.44 -0.55 8.24 7.56 2d0dA1 VAL 38 HA -0.09 -0.01 0.25 -0.75 4.13 3.53 2d0dA1 VAL 38 HB -0.06 -0.02 -0.11 -0.04 2.12 1.89 2d0dA1 VAL 38 HG13 -0.10 0.04 -0.15 -0.04 0.97 0.72 2d0dA1 VAL 38 HG23 -0.17 -0.03 -0.10 -0.04 0.95 0.60 2d0dA1 SER 39 H -0.12 0.22 0.22 -0.55 8.46 8.22 2d0dA1 SER 39 HA -0.13 0.16 0.52 -0.75 4.49 4.28 2d0dA1 SER 39 HB2 0.25 0.03 0.18 -0.04 3.95 4.37 2d0dA1 SER 39 HB3 0.13 0.25 -0.14 -0.04 3.93 4.13 2d0dA1 ALA 40 H 0.23 0.26 0.06 -0.55 8.40 8.40 2d0dA1 ALA 40 HA 0.44 0.03 0.38 -0.75 4.34 4.45 2d0dA1 ALA 40 HB3 0.49 0.10 -0.21 -0.04 1.41 1.75 2d0dA1 TYR 41 H 0.33 0.17 -0.14 -0.55 8.29 8.10 2d0dA1 TYR 41 HA -0.08 0.10 0.30 -0.75 4.56 4.12 2d0dA1 TYR 41 HB2 -0.23 0.16 0.05 -0.04 3.06 3.00 2d0dA1 TYR 41 HB3 0.05 -0.09 0.00 -0.04 2.98 2.90 2d0dA1 TYR 41 HD2 -0.26 -0.04 -0.20 -0.04 7.15 6.61 2d0dA1 TYR 41 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.67 2d0dA1 ALA 42 H 0.10 0.06 -0.27 -0.55 8.40 7.74 2d0dA1 ALA 42 HA -0.14 0.08 0.33 -0.75 4.34 3.85 2d0dA1 ALA 42 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 2d0dA1 ASN 43 H -0.18 0.44 -0.24 -0.55 8.53 7.99 2d0dA1 ASN 43 HA -0.43 0.03 0.43 -0.75 4.76 4.04 2d0dA1 ASN 43 HB2 -0.37 0.20 0.16 -0.04 2.88 2.83 2d0dA1 ASN 43 HB3 -1.60 0.04 -0.08 -0.04 2.79 1.10 2d0dA1 ASN 43 HD21 -0.10 -0.06 -0.02 -0.04 7.03 6.81 2d0dA1 ASN 43 HD22 -0.25 0.06 -0.09 -0.04 7.74 7.43 2d0dA1 TRP 44 H -0.10 0.57 -0.11 -0.55 7.97 7.78 2d0dA1 TRP 44 HA -0.11 0.17 0.94 -0.75 4.62 4.86 2d0dA1 TRP 44 HB2 -0.02 0.14 -0.00 -0.04 3.23 3.31 2d0dA1 TRP 44 HB3 0.00 -0.11 0.10 -0.04 3.23 3.18 2d0dA1 TRP 44 HD1 0.11 0.07 0.02 -0.04 7.22 7.37 2d0dA1 TRP 44 HE1 0.13 -0.05 -0.47 -0.04 10.20 9.76 2d0dA1 TRP 44 HE3 -0.00 -0.04 -0.08 -0.04 7.59 7.43 2d0dA1 TRP 44 HZ2 0.07 0.22 -0.31 -0.04 7.44 7.37 2d0dA1 TRP 44 HZ3 0.02 -0.03 -0.13 -0.04 7.13 6.95 2d0dA1 TRP 44 HH2 0.09 -0.03 -0.26 -0.04 7.19 6.95 2d0dA1 ARG 45 H -0.31 0.48 -0.13 -0.55 8.46 7.95 2d0dA1 ARG 45 HA -0.34 0.03 0.35 -0.75 4.34 3.63 2d0dA1 ARG 45 HB2 -0.57 -0.03 0.05 -0.04 1.90 1.31 2d0dA1 ARG 45 HB3 -1.27 0.16 0.09 -0.04 1.80 0.74 2d0dA1 ARG 45 HG2 -0.34 0.04 -0.02 -0.04 1.67 1.31 2d0dA1 ARG 45 HG3 -0.26 -0.03 -0.17 -0.04 1.67 1.16 2d0dA1 ARG 45 HD2 -0.37 -0.04 -0.07 -0.04 3.22 2.70 2d0dA1 ARG 45 HD3 -0.28 0.04 0.01 -0.04 3.22 2.94 2d0dA1 LEU 46 H -0.12 0.11 -0.41 -0.55 8.37 7.39 2d0dA1 LEU 46 HA -0.05 0.19 0.73 -0.75 4.35 4.46 2d0dA1 LEU 46 HB2 -0.13 0.06 -0.01 -0.04 1.64 1.52 2d0dA1 LEU 46 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.65 2d0dA1 LEU 46 HG -0.20 -0.04 -0.08 -0.04 1.64 1.28 2d0dA1 LEU 46 HD13 -0.19 -0.01 0.05 -0.04 0.93 0.74 2d0dA1 LEU 46 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.70 2d0dA1 THR 47 H 0.09 0.39 -0.24 -0.55 8.28 7.97 2d0dA1 THR 47 HA 0.16 0.16 0.80 -0.75 4.39 4.76 2d0dA1 THR 47 HB 0.38 0.07 0.09 -0.04 4.32 4.81 2d0dA1 THR 47 HG23 0.31 -0.01 -0.11 -0.04 1.22 1.37 2d0dA1 ILE 48 H 0.11 0.53 0.10 -0.55 8.25 8.44 2d0dA1 ILE 48 HA 0.07 0.02 0.28 -0.75 4.18 3.80 2d0dA1 ILE 48 HB 0.06 0.08 0.03 -0.04 1.89 2.02 2d0dA1 ILE 48 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.43 2d0dA1 ILE 48 HG13 0.15 0.07 0.03 -0.04 1.21 1.42 2d0dA1 ILE 48 HG23 0.08 0.01 -0.18 -0.04 0.93 0.80 2d0dA1 ILE 48 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.76 2d0dA1 PRO 49 HA 0.03 0.07 0.32 -0.51 4.44 4.35 2d0dA1 PRO 49 HB2 0.03 0.01 -0.07 -0.04 2.28 2.21 2d0dA1 PRO 49 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 2d0dA1 PRO 49 HG2 0.01 0.10 0.04 -0.04 2.03 2.15 2d0dA1 PRO 49 HG3 0.04 0.01 0.02 -0.04 2.03 2.05 2d0dA1 PRO 49 HD2 0.04 0.01 -0.56 -0.04 3.68 3.13 2d0dA1 PRO 49 HD3 0.03 0.08 -0.02 -0.04 3.65 3.71 2d0dA1 ALA 50 H 0.07 0.20 -0.38 -0.55 8.40 7.75 2d0dA1 ALA 50 HA 0.07 0.07 0.45 -0.75 4.34 4.17 2d0dA1 ALA 50 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 2d0dA1 LEU 51 H 0.12 0.47 -0.02 -0.55 8.37 8.39 2d0dA1 LEU 51 HA 0.30 0.06 0.43 -0.75 4.35 4.38 2d0dA1 LEU 51 HB2 0.12 0.05 0.02 -0.04 1.64 1.79 2d0dA1 LEU 51 HB3 0.18 0.03 -0.15 -0.04 1.64 1.66 2d0dA1 LEU 51 HG 0.16 0.01 -0.08 -0.04 1.64 1.68 2d0dA1 LEU 51 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 2d0dA1 LEU 51 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.74 2d0dA1 SER 52 H 0.08 0.67 -0.14 -0.55 8.46 8.52 2d0dA1 SER 52 HA 0.09 0.36 0.45 -0.75 4.49 4.63 2d0dA1 SER 52 HB2 0.03 -0.12 -0.20 -0.04 3.95 3.61 2d0dA1 SER 52 HB3 0.06 -0.04 -0.00 -0.04 3.93 3.90 2d0dA1 LYS 53 H -0.06 0.29 -0.69 -0.55 8.42 7.40 2d0dA1 LYS 53 HA -0.26 0.03 0.53 -0.75 4.32 3.86 2d0dA1 LYS 53 HB2 -0.67 0.14 0.08 -0.04 1.87 1.38 2d0dA1 LYS 53 HB3 -0.81 -0.08 0.10 -0.04 1.79 0.96 2d0dA1 LYS 53 HG2 -0.11 0.34 0.12 -0.04 1.46 1.78 2d0dA1 LYS 53 HG3 -0.15 -0.11 0.06 -0.04 1.46 1.22 2d0dA1 LYS 53 HD2 -0.17 -0.06 0.04 -0.04 1.69 1.45 2d0dA1 LYS 53 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.45 2d0dA1 LYS 53 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.82 2d0dA1 LYS 53 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.81 2d0dA1 PHE 54 H 0.03 0.39 -0.15 -0.55 8.34 8.05 2d0dA1 PHE 54 HA -0.14 0.15 0.89 -0.75 4.62 4.76 2d0dA1 PHE 54 HB2 0.01 0.02 0.01 -0.04 3.15 3.15 2d0dA1 PHE 54 HB3 -0.31 -0.03 0.11 -0.04 3.06 2.78 2d0dA1 PHE 54 HD2 0.02 0.04 -0.01 -0.04 7.28 7.29 2d0dA1 PHE 54 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.28 2d0dA1 PHE 54 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.20 2d0dA1 TYR 55 H 0.15 0.24 0.18 -0.55 8.29 8.31 2d0dA1 TYR 55 HA 0.06 0.15 0.76 -0.75 4.56 4.78 2d0dA1 TYR 55 HB2 0.11 -0.07 -0.19 -0.04 3.06 2.87 2d0dA1 TYR 55 HB3 0.04 0.16 -0.10 -0.04 2.98 3.03 2d0dA1 TYR 55 HD2 0.14 0.07 -0.07 -0.04 7.15 7.25 2d0dA1 TYR 55 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.86 2d0dA1 ARG 56 H 0.14 0.55 -0.31 -0.55 8.46 8.29 2d0dA1 ARG 56 HA 0.06 0.09 0.26 -0.75 4.34 3.99 2d0dA1 ARG 56 HB2 0.03 -0.12 -0.37 -0.04 1.90 1.40 2d0dA1 ARG 56 HB3 0.04 -0.00 -0.20 -0.04 1.80 1.60 2d0dA1 ARG 56 HG2 0.05 -0.07 -0.44 -0.04 1.67 1.16 2d0dA1 ARG 56 HG3 0.04 0.17 -0.26 -0.04 1.67 1.57 2d0dA1 ARG 56 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2d0dA1 ARG 56 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 2d0dA1 VAL 57 H 0.07 0.92 0.25 -0.55 8.24 8.94 2d0dA1 VAL 57 HA 0.03 0.24 0.95 -0.75 4.13 4.60 2d0dA1 VAL 57 HB 0.07 -0.04 0.13 -0.04 2.12 2.23 2d0dA1 VAL 57 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 2d0dA1 VAL 57 HG23 0.10 0.04 -0.29 -0.04 0.95 0.75 2d0dA1 ILE 58 H 0.00 0.80 0.40 -0.55 8.25 8.90 2d0dA1 ILE 58 HA 0.15 0.31 1.03 -0.75 4.18 4.91 2d0dA1 ILE 58 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 2d0dA1 ILE 58 HG12 0.03 0.03 -0.19 -0.04 1.49 1.31 2d0dA1 ILE 58 HG13 0.01 0.02 -0.11 -0.04 1.21 1.08 2d0dA1 ILE 58 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.83 2d0dA1 ILE 58 HD13 0.11 0.03 -0.18 -0.04 0.88 0.80 2d0dA1 ALA 59 H 0.23 0.58 0.22 -0.55 8.40 8.88 2d0dA1 ALA 59 HA 0.10 0.33 1.02 -0.75 4.34 5.04 2d0dA1 ALA 59 HB3 0.23 -0.04 0.00 -0.04 1.41 1.56 2d0dA1 PRO 60 HA 0.32 0.16 1.00 -0.51 4.44 5.41 2d0dA1 PRO 60 HB2 0.10 0.10 -0.11 -0.04 2.28 2.33 2d0dA1 PRO 60 HB3 0.09 0.03 -0.04 -0.04 2.02 2.05 2d0dA1 PRO 60 HG2 0.08 -0.04 -0.03 -0.04 2.03 1.99 2d0dA1 PRO 60 HG3 -0.01 0.07 -0.05 -0.04 2.03 1.99 2d0dA1 PRO 60 HD2 0.11 0.41 0.30 -0.04 3.68 4.45 2d0dA1 PRO 60 HD3 0.08 0.13 -0.20 -0.04 3.65 3.62 2d0dA1 ASP 61 H 0.31 0.77 0.35 -0.55 8.40 9.28 2d0dA1 ASP 61 HA 0.49 -0.08 0.70 -0.75 4.63 4.98 2d0dA1 ASP 61 HB2 0.29 0.02 0.27 -0.04 2.71 3.24 2d0dA1 ASP 61 HB3 0.26 0.24 -0.06 -0.04 2.70 3.10 2d0dA1 MET 62 H 0.85 0.06 0.06 -0.55 8.47 8.89 2d0dA1 MET 62 HA 0.53 0.05 0.36 -0.75 4.52 4.71 2d0dA1 MET 62 HB2 0.36 -0.02 -0.02 -0.04 2.15 2.43 2d0dA1 MET 62 HB3 0.44 0.07 -0.02 -0.04 2.03 2.48 2d0dA1 MET 62 HG2 -0.32 -0.05 0.04 -0.04 2.63 2.25 2d0dA1 MET 62 HG3 -0.15 0.01 -0.04 -0.04 2.56 2.34 2d0dA1 MET 62 HE3 0.36 0.01 0.01 -0.04 2.10 2.43 2d0dA1 VAL 63 H 0.57 0.07 0.12 -0.55 8.24 8.46 2d0dA1 VAL 63 HA 0.09 0.12 0.36 -0.75 4.13 3.94 2d0dA1 VAL 63 HB -0.62 0.01 0.11 -0.04 2.12 1.58 2d0dA1 VAL 63 HG13 0.29 -0.02 -0.02 -0.04 0.97 1.18 2d0dA1 VAL 63 HG23 -0.60 0.06 -0.05 -0.04 0.95 0.31 2d0dA1 GLY 64 H 0.03 0.31 0.10 -0.55 8.43 8.33 2d0dA1 GLY 64 HA2 -0.15 -0.02 0.30 -0.51 4.01 3.63 2d0dA1 GLY 64 HA3 -0.36 0.11 0.66 -0.51 4.01 3.91 2d0dA1 PHE 65 H 0.20 0.53 -0.13 -0.55 8.34 8.39 2d0dA1 PHE 65 HA -0.20 0.18 0.86 -0.75 4.62 4.71 2d0dA1 PHE 65 HB2 0.21 -0.00 -0.10 -0.04 3.15 3.22 2d0dA1 PHE 65 HB3 -0.08 -0.07 -0.02 -0.04 3.06 2.85 2d0dA1 PHE 65 HD2 0.12 0.03 -0.25 -0.04 7.28 7.14 2d0dA1 PHE 65 HE2 -0.06 0.03 -0.11 -0.04 7.38 7.20 2d0dA1 PHE 65 HZ -0.40 -0.03 -0.08 -0.04 7.32 6.77 2d0dA1 GLY 66 H -0.12 0.24 0.13 -0.55 8.43 8.13 2d0dA1 GLY 66 HA2 -0.17 0.11 0.36 -0.51 4.01 3.79 2d0dA1 GLY 66 HA3 0.01 -0.21 0.47 -0.51 4.01 3.77 2d0dA1 PHE 67 H 0.24 0.01 0.20 -0.55 8.34 8.24 2d0dA1 PHE 67 HA 0.11 0.28 0.79 -0.75 4.62 5.05 2d0dA1 PHE 67 HB2 0.12 -0.06 0.09 -0.04 3.15 3.26 2d0dA1 PHE 67 HB3 0.10 0.02 0.14 -0.04 3.06 3.29 2d0dA1 PHE 67 HD2 0.17 0.03 -0.07 -0.04 7.28 7.37 2d0dA1 PHE 67 HE2 0.09 -0.04 -0.09 -0.04 7.38 7.30 2d0dA1 PHE 67 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 2d0dA1 THR 68 H 0.11 0.29 -0.10 -0.55 8.28 8.04 2d0dA1 THR 68 HA 0.14 -0.01 0.71 -0.75 4.39 4.48 2d0dA1 THR 68 HB 0.17 0.17 -0.04 -0.04 4.32 4.57 2d0dA1 THR 68 HG23 0.09 0.09 -0.01 -0.04 1.22 1.35 2d0dA1 ASP 69 H 0.04 0.61 0.29 -0.55 8.40 8.80 2d0dA1 ASP 69 HA 0.00 0.05 0.39 -0.75 4.63 4.32 2d0dA1 ASP 69 HB2 -0.02 0.01 0.22 -0.04 2.71 2.87 2d0dA1 ASP 69 HB3 -0.05 -0.03 -0.04 -0.04 2.70 2.54 2d0dA1 ARG 70 H -0.04 0.14 0.03 -0.55 8.46 8.04 2d0dA1 ARG 70 HA -0.07 0.13 0.78 -0.75 4.34 4.43 2d0dA1 ARG 70 HB2 -0.04 -0.06 0.16 -0.04 1.90 1.92 2d0dA1 ARG 70 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 2d0dA1 ARG 70 HG2 -0.13 -0.07 -0.10 -0.04 1.67 1.33 2d0dA1 ARG 70 HG3 -0.12 0.15 -0.25 -0.04 1.67 1.40 2d0dA1 ARG 70 HD2 -0.13 -0.05 -0.08 -0.04 3.22 2.92 2d0dA1 ARG 70 HD3 -0.13 -0.04 0.01 -0.04 3.22 3.01 2d0dA1 PRO 71 HA -0.04 -0.03 0.41 -0.51 4.44 4.26 2d0dA1 PRO 71 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 2d0dA1 PRO 71 HB3 -0.00 0.06 0.02 -0.04 2.02 2.07 2d0dA1 PRO 71 HG2 -0.50 0.07 -0.02 -0.04 2.03 1.53 2d0dA1 PRO 71 HG3 -0.16 -0.01 -0.03 -0.04 2.03 1.79 2d0dA1 PRO 71 HD2 -0.56 0.08 0.06 -0.04 3.68 3.22 2d0dA1 PRO 71 HD3 -0.26 0.40 -0.47 -0.04 3.65 3.28 2d0dA1 GLU 72 H -0.01 0.08 0.17 -0.55 8.60 8.29 2d0dA1 GLU 72 HA -0.00 0.07 0.49 -0.75 4.29 4.09 2d0dA1 GLU 72 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2d0dA1 GLU 72 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 2d0dA1 GLU 72 HG2 -0.01 0.04 -0.21 -0.04 2.34 2.11 2d0dA1 GLU 72 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.34 2d0dA1 ASN 73 H -0.01 0.14 0.19 -0.55 8.53 8.31 2d0dA1 ASN 73 HA -0.04 0.04 0.31 -0.75 4.76 4.31 2d0dA1 ASN 73 HB2 -0.04 0.20 -0.10 -0.04 2.88 2.90 2d0dA1 ASN 73 HB3 -0.06 -0.02 0.16 -0.04 2.79 2.83 2d0dA1 ASN 73 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 2d0dA1 ASN 73 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.63 2d0dA1 TYR 74 H -0.00 0.33 -0.47 -0.55 8.29 7.60 2d0dA1 TYR 74 HA -0.26 0.01 0.28 -0.75 4.56 3.83 2d0dA1 TYR 74 HB2 -0.29 0.05 -0.06 -0.04 3.06 2.72 2d0dA1 TYR 74 HB3 -0.73 -0.02 -0.05 -0.04 2.98 2.15 2d0dA1 TYR 74 HD2 -1.21 -0.02 -0.23 -0.04 7.15 5.66 2d0dA1 TYR 74 HE2 -0.35 -0.01 -0.12 -0.04 6.85 6.32 2d0dA1 ASN 75 H -0.90 0.11 0.09 -0.55 8.53 7.29 2d0dA1 ASN 75 HA -0.35 0.18 0.79 -0.75 4.76 4.63 2d0dA1 ASN 75 HB2 -0.28 0.06 0.06 -0.04 2.88 2.68 2d0dA1 ASN 75 HB3 -0.44 -0.06 0.18 -0.04 2.79 2.43 2d0dA1 ASN 75 HD21 -0.15 -0.03 -0.09 -0.04 7.03 6.71 2d0dA1 ASN 75 HD22 -0.24 -0.04 -0.02 -0.04 7.74 7.40 2d0dA1 TYR 76 H -0.29 0.29 0.07 -0.55 8.29 7.81 2d0dA1 TYR 76 HA -0.64 0.01 0.50 -0.75 4.56 3.67 2d0dA1 TYR 76 HB2 -0.45 0.07 0.11 -0.04 3.06 2.75 2d0dA1 TYR 76 HB3 -0.96 -0.01 -0.02 -0.04 2.98 1.95 2d0dA1 TYR 76 HD2 -0.27 0.01 -0.04 -0.04 7.15 6.82 2d0dA1 TYR 76 HE2 -0.10 -0.02 -0.30 -0.04 6.85 6.39 2d0dA1 SER 77 H -0.90 0.26 0.25 -0.55 8.46 7.52 2d0dA1 SER 77 HA -0.13 0.19 0.46 -0.75 4.49 4.26 2d0dA1 SER 77 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 2d0dA1 SER 77 HB3 -0.15 0.28 -0.21 -0.04 3.93 3.81 2d0dA1 LYS 78 H 0.22 0.27 0.13 -0.55 8.42 8.48 2d0dA1 LYS 78 HA 0.62 0.09 0.42 -0.75 4.32 4.69 2d0dA1 LYS 78 HB2 0.32 0.09 0.05 -0.04 1.87 2.29 2d0dA1 LYS 78 HB3 0.20 -0.01 0.11 -0.04 1.79 2.05 2d0dA1 LYS 78 HG2 0.18 -0.05 -0.19 -0.04 1.46 1.36 2d0dA1 LYS 78 HG3 0.23 -0.08 0.02 -0.04 1.46 1.59 2d0dA1 LYS 78 HD2 0.14 -0.00 -0.01 -0.04 1.69 1.78 2d0dA1 LYS 78 HD3 0.20 0.06 0.08 -0.04 1.68 1.98 2d0dA1 LYS 78 HE2 0.16 -0.05 0.05 -0.04 2.99 3.11 2d0dA1 LYS 78 HE3 0.12 -0.15 -0.01 -0.04 2.99 2.91 2d0dA1 ASP 79 H 0.10 0.11 -0.11 -0.55 8.40 7.95 2d0dA1 ASP 79 HA 0.13 0.13 0.40 -0.75 4.63 4.53 2d0dA1 ASP 79 HB2 0.02 -0.01 0.04 -0.04 2.71 2.71 2d0dA1 ASP 79 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 2d0dA1 SER 80 H -0.05 0.06 -0.30 -0.55 8.46 7.62 2d0dA1 SER 80 HA -0.01 0.09 0.45 -0.75 4.49 4.27 2d0dA1 SER 80 HB2 -0.38 -0.12 0.20 -0.04 3.95 3.60 2d0dA1 SER 80 HB3 -0.21 0.03 0.03 -0.04 3.93 3.74 2d0dA1 TRP 81 H 0.17 0.54 -0.10 -0.55 7.97 8.03 2d0dA1 TRP 81 HA 0.27 0.03 0.48 -0.75 4.62 4.64 2d0dA1 TRP 81 HB2 0.17 0.11 0.17 -0.04 3.23 3.63 2d0dA1 TRP 81 HB3 0.14 -0.04 -0.02 -0.04 3.23 3.26 2d0dA1 TRP 81 HD1 0.40 -0.12 0.03 -0.04 7.22 7.48 2d0dA1 TRP 81 HE1 0.49 0.59 -0.00 -0.04 10.20 11.24 2d0dA1 TRP 81 HE3 0.30 -0.03 -0.30 -0.04 7.59 7.51 2d0dA1 TRP 81 HZ2 -0.13 0.09 -0.06 -0.04 7.44 7.30 2d0dA1 TRP 81 HZ3 0.32 -0.02 -0.18 -0.04 7.13 7.21 2d0dA1 TRP 81 HH2 -0.26 0.10 -0.09 -0.04 7.19 6.89 2d0dA1 VAL 82 H 0.28 0.56 -0.14 -0.55 8.24 8.40 2d0dA1 VAL 82 HA 0.15 0.03 0.42 -0.75 4.13 3.98 2d0dA1 VAL 82 HB 0.19 0.08 0.13 -0.04 2.12 2.48 2d0dA1 VAL 82 HG13 0.23 -0.00 -0.16 -0.04 0.97 1.00 2d0dA1 VAL 82 HG23 0.17 0.07 -0.03 -0.04 0.95 1.12 2d0dA1 ASP 83 H 0.16 0.51 -0.23 -0.55 8.40 8.30 2d0dA1 ASP 83 HA 0.04 0.02 0.39 -0.75 4.63 4.32 2d0dA1 ASP 83 HB2 0.10 0.13 0.17 -0.04 2.71 3.07 2d0dA1 ASP 83 HB3 0.08 -0.06 0.04 -0.04 2.70 2.72 2d0dA1 HIS 84 H 0.28 0.37 -0.39 -0.55 8.41 8.13 2d0dA1 HIS 84 HA 0.08 0.03 0.40 -0.75 4.63 4.39 2d0dA1 HIS 84 HB2 0.22 0.08 0.14 -0.04 3.26 3.66 2d0dA1 HIS 84 HB3 0.26 0.12 0.16 -0.04 3.20 3.70 2d0dA1 HIS 84 HD2 0.06 0.04 -0.05 -0.04 6.97 6.98 2d0dA1 HIS 84 HE1 0.18 0.25 0.05 -0.04 7.75 8.19 2d0dA1 ILE 85 H 0.13 0.54 -0.10 -0.55 8.25 8.27 2d0dA1 ILE 85 HA -0.12 -0.01 0.35 -0.75 4.18 3.65 2d0dA1 ILE 85 HB 0.00 0.15 0.15 -0.04 1.89 2.16 2d0dA1 ILE 85 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 2d0dA1 ILE 85 HG13 0.09 0.17 0.08 -0.04 1.21 1.51 2d0dA1 ILE 85 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.66 2d0dA1 ILE 85 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2d0dA1 ILE 86 H -0.09 0.59 -0.15 -0.55 8.25 8.04 2d0dA1 ILE 86 HA -0.19 0.07 0.39 -0.75 4.18 3.71 2d0dA1 ILE 86 HB -0.30 0.06 0.11 -0.04 1.89 1.71 2d0dA1 ILE 86 HG12 -0.38 0.12 0.03 -0.04 1.49 1.23 2d0dA1 ILE 86 HG13 -1.83 -0.03 -0.04 -0.04 1.21 -0.73 2d0dA1 ILE 86 HG23 -0.36 -0.01 -0.10 -0.04 0.93 0.42 2d0dA1 ILE 86 HD13 -0.34 0.01 -0.04 -0.04 0.88 0.47 2d0dA1 GLY 87 H -0.03 0.55 -0.31 -0.55 8.43 8.09 2d0dA1 GLY 87 HA2 -0.03 -0.01 0.44 -0.51 4.01 3.90 2d0dA1 GLY 87 HA3 0.03 -0.00 0.29 -0.51 4.01 3.81 2d0dA1 ILE 88 H -0.11 0.61 -0.24 -0.55 8.25 7.96 2d0dA1 ILE 88 HA -0.14 -0.01 0.39 -0.75 4.18 3.67 2d0dA1 ILE 88 HB -0.16 0.18 0.12 -0.04 1.89 1.99 2d0dA1 ILE 88 HG12 -0.23 -0.06 -0.06 -0.04 1.49 1.09 2d0dA1 ILE 88 HG13 -0.35 0.21 0.02 -0.04 1.21 1.05 2d0dA1 ILE 88 HG23 -0.20 -0.02 -0.18 -0.04 0.93 0.49 2d0dA1 ILE 88 HD13 -0.46 -0.04 -0.15 -0.04 0.88 0.18 2d0dA1 MET 89 H -0.10 0.53 -0.13 -0.55 8.47 8.22 2d0dA1 MET 89 HA -0.08 -0.02 0.36 -0.75 4.52 4.03 2d0dA1 MET 89 HB2 -0.10 0.05 0.16 -0.04 2.15 2.22 2d0dA1 MET 89 HB3 -0.07 0.26 0.02 -0.04 2.03 2.20 2d0dA1 MET 89 HG2 -0.07 -0.07 -0.06 -0.04 2.63 2.39 2d0dA1 MET 89 HG3 -0.09 0.07 0.01 -0.04 2.56 2.51 2d0dA1 MET 89 HE3 -0.06 0.09 -0.15 -0.04 2.10 1.94 2d0dA1 ASP 90 H -0.08 0.66 -0.14 -0.55 8.40 8.30 2d0dA1 ASP 90 HA -0.04 0.03 0.35 -0.75 4.63 4.21 2d0dA1 ASP 90 HB2 -0.04 0.04 0.19 -0.04 2.71 2.86 2d0dA1 ASP 90 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.55 2d0dA1 ALA 91 H -0.06 0.60 -0.12 -0.55 8.40 8.27 2d0dA1 ALA 91 HA -0.03 -0.03 0.43 -0.75 4.34 3.96 2d0dA1 ALA 91 HB3 -0.07 -0.00 0.14 -0.04 1.41 1.43 2d0dA1 LEU 92 H -0.08 0.41 -0.41 -0.55 8.37 7.75 2d0dA1 LEU 92 HA -0.04 0.11 0.71 -0.75 4.35 4.38 2d0dA1 LEU 92 HB2 -0.07 0.07 0.03 -0.04 1.64 1.62 2d0dA1 LEU 92 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.59 2d0dA1 LEU 92 HG -0.21 0.03 -0.13 -0.04 1.64 1.30 2d0dA1 LEU 92 HD13 -0.19 -0.03 -0.13 -0.04 0.93 0.55 2d0dA1 LEU 92 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 2d0dA1 GLU 93 H -0.04 0.45 -0.41 -0.55 8.60 8.05 2d0dA1 GLU 93 HA -0.02 0.02 0.27 -0.75 4.29 3.81 2d0dA1 GLU 93 HB2 -0.01 -0.02 -0.31 -0.04 2.09 1.71 2d0dA1 GLU 93 HB3 -0.01 0.04 0.21 -0.04 1.99 2.19 2d0dA1 GLU 93 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2d0dA1 GLU 93 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2d0dA1 ILE 94 H -0.04 0.65 -0.18 -0.55 8.25 8.13 2d0dA1 ILE 94 HA -0.04 0.08 0.71 -0.75 4.18 4.18 2d0dA1 ILE 94 HB -0.06 -0.05 0.10 -0.04 1.89 1.85 2d0dA1 ILE 94 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.37 2d0dA1 ILE 94 HG13 -0.03 0.12 -0.28 -0.04 1.21 0.97 2d0dA1 ILE 94 HG23 -0.07 -0.00 -0.23 -0.04 0.93 0.58 2d0dA1 ILE 94 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.67 2d0dA1 GLU 95 H -0.04 0.20 0.08 -0.55 8.60 8.30 2d0dA1 GLU 95 HA -0.03 0.07 0.46 -0.75 4.29 4.05 2d0dA1 GLU 95 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.12 2d0dA1 GLU 95 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 2d0dA1 GLU 95 HG2 -0.02 -0.02 -0.08 -0.04 2.34 2.19 2d0dA1 GLU 95 HG3 -0.02 0.11 -0.10 -0.04 2.34 2.28 2d0dA1 LYS 96 H -0.06 0.16 0.00 -0.55 8.42 7.97 2d0dA1 LYS 96 HA -0.05 0.35 0.68 -0.75 4.32 4.54 2d0dA1 LYS 96 HB2 -0.04 0.06 -0.22 -0.04 1.87 1.63 2d0dA1 LYS 96 HB3 -0.07 -0.11 -0.02 -0.04 1.79 1.55 2d0dA1 LYS 96 HG2 -0.09 -0.09 -0.31 -0.04 1.46 0.92 2d0dA1 LYS 96 HG3 -0.04 0.08 -0.40 -0.04 1.46 1.06 2d0dA1 LYS 96 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.61 2d0dA1 LYS 96 HD3 -0.05 -0.11 -0.10 -0.04 1.68 1.38 2d0dA1 LYS 96 HE2 -0.03 -0.13 -0.20 -0.04 2.99 2.59 2d0dA1 LYS 96 HE3 -0.01 0.21 -0.29 -0.04 2.99 2.87 2d0dA1 ALA 97 H -0.09 0.62 0.26 -0.55 8.40 8.64 2d0dA1 ALA 97 HA -0.29 0.18 0.78 -0.75 4.34 4.25 2d0dA1 ALA 97 HB3 -0.12 -0.00 -0.17 -0.04 1.41 1.07 2d0dA1 HIS 98 H -0.40 0.57 0.39 -0.55 8.41 8.43 2d0dA1 HIS 98 HA -0.17 0.10 0.86 -0.75 4.63 4.67 2d0dA1 HIS 98 HB2 -0.88 -0.04 0.12 -0.04 3.26 2.42 2d0dA1 HIS 98 HB3 -0.74 0.03 0.07 -0.04 3.20 2.51 2d0dA1 HIS 98 HD2 -0.97 0.03 -0.06 -0.04 6.97 5.92 2d0dA1 HIS 98 HE1 -0.15 0.04 0.03 -0.04 7.75 7.62 2d0dA1 ILE 99 H 0.10 0.65 0.40 -0.55 8.25 8.85 2d0dA1 ILE 99 HA -0.01 0.25 1.09 -0.75 4.18 4.75 2d0dA1 ILE 99 HB 0.05 -0.02 0.05 -0.04 1.89 1.93 2d0dA1 ILE 99 HG12 -0.03 0.03 -0.14 -0.04 1.49 1.31 2d0dA1 ILE 99 HG13 -0.01 0.05 -0.54 -0.04 1.21 0.67 2d0dA1 ILE 99 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 2d0dA1 ILE 99 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2d0dA1 VAL 100 H -0.04 0.79 0.35 -0.55 8.24 8.80 2d0dA1 VAL 100 HA 0.11 0.19 1.03 -0.75 4.13 4.71 2d0dA1 VAL 100 HB -0.30 -0.05 0.14 -0.04 2.12 1.87 2d0dA1 VAL 100 HG13 0.13 -0.03 -0.16 -0.04 0.97 0.87 2d0dA1 VAL 100 HG23 0.12 0.01 -0.18 -0.04 0.95 0.86 2d0dA1 GLY 101 H 0.13 0.70 0.31 -0.55 8.43 9.03 2d0dA1 GLY 101 HA2 0.18 0.22 0.93 -0.51 4.01 4.83 2d0dA1 GLY 101 HA3 0.10 0.11 -0.05 -0.51 4.01 3.65 2d0dA1 ASN 102 H 0.33 0.78 0.13 -0.55 8.53 9.22 2d0dA1 ASN 102 HA 0.14 0.27 0.93 -0.75 4.76 5.35 2d0dA1 ASN 102 HB2 0.18 0.03 -0.04 -0.04 2.88 3.00 2d0dA1 ASN 102 HB3 0.13 0.02 0.11 -0.04 2.79 3.01 2d0dA1 ASN 102 HD21 -0.11 -0.01 -0.04 -0.04 7.03 6.83 2d0dA1 ASN 102 HD22 -0.31 -0.06 0.01 -0.04 7.74 7.34 2d0dA1 SER 103 H 0.06 0.77 0.02 -0.55 8.46 8.76 2d0dA1 SER 103 HA 0.14 0.43 0.41 -0.75 4.49 4.71 2d0dA1 SER 103 HB2 0.17 0.01 -0.12 -0.04 3.95 3.97 2d0dA1 SER 103 HB3 0.23 -0.20 0.24 -0.04 3.93 4.16 2d0dA1 PHE 104 H 0.31 0.08 0.29 -0.55 8.34 8.47 2d0dA1 PHE 104 HA 0.12 0.10 0.47 -0.75 4.62 4.56 2d0dA1 PHE 104 HB2 0.14 0.03 0.13 -0.04 3.15 3.41 2d0dA1 PHE 104 HB3 0.03 -0.15 0.18 -0.04 3.06 3.08 2d0dA1 PHE 104 HD2 -0.12 0.09 -0.09 -0.04 7.28 7.11 2d0dA1 PHE 104 HE2 -1.01 0.01 -0.12 -0.04 7.38 6.21 2d0dA1 PHE 104 HZ -2.31 0.03 -0.11 -0.04 7.32 4.89 2d0dA1 GLY 105 H 0.14 0.54 -0.18 -0.55 8.43 8.38 2d0dA1 GLY 105 HA2 -0.39 0.06 0.28 -0.51 4.01 3.45 2d0dA1 GLY 105 HA3 -0.01 0.21 0.13 -0.51 4.01 3.82 2d0dA1 GLY 106 H 0.06 0.28 -1.08 -0.55 8.43 7.15 2d0dA1 GLY 106 HA2 0.07 0.09 0.44 -0.51 4.01 4.09 2d0dA1 GLY 106 HA3 0.08 -0.03 0.07 -0.51 4.01 3.63 2d0dA1 GLY 107 H 0.03 0.35 -0.24 -0.55 8.43 8.03 2d0dA1 GLY 107 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 2d0dA1 GLY 107 HA3 0.07 0.24 0.26 -0.51 4.01 4.07 2d0dA1 LEU 108 H -0.16 0.32 -0.28 -0.55 8.37 7.70 2d0dA1 LEU 108 HA 0.01 0.06 0.40 -0.75 4.35 4.07 2d0dA1 LEU 108 HB2 -0.21 0.09 0.04 -0.04 1.64 1.52 2d0dA1 LEU 108 HB3 -0.07 -0.02 -0.08 -0.04 1.64 1.43 2d0dA1 LEU 108 HG -0.84 0.19 -0.03 -0.04 1.64 0.92 2d0dA1 LEU 108 HD13 -0.68 -0.01 -0.11 -0.04 0.93 0.09 2d0dA1 LEU 108 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.87 2d0dA1 ALA 109 H -0.01 0.35 -0.37 -0.55 8.40 7.83 2d0dA1 ALA 109 HA 0.03 0.04 0.32 -0.75 4.34 3.98 2d0dA1 ALA 109 HB3 0.05 0.03 0.01 -0.04 1.41 1.46 2d0dA1 ILE 110 H 0.05 0.47 -0.24 -0.55 8.25 7.98 2d0dA1 ILE 110 HA 0.06 0.05 0.34 -0.75 4.18 3.88 2d0dA1 ILE 110 HB 0.07 0.17 0.13 -0.04 1.89 2.21 2d0dA1 ILE 110 HG12 0.06 0.00 -0.04 -0.04 1.49 1.48 2d0dA1 ILE 110 HG13 0.07 0.06 0.01 -0.04 1.21 1.31 2d0dA1 ILE 110 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.80 2d0dA1 ILE 110 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.80 2d0dA1 ALA 111 H 0.07 0.51 -0.19 -0.55 8.40 8.24 2d0dA1 ALA 111 HA 0.08 0.00 0.36 -0.75 4.34 4.03 2d0dA1 ALA 111 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 2d0dA1 THR 112 H 0.08 0.56 -0.32 -0.55 8.28 8.06 2d0dA1 THR 112 HA 0.20 -0.03 0.43 -0.75 4.39 4.24 2d0dA1 THR 112 HB 0.07 0.13 0.07 -0.04 4.32 4.55 2d0dA1 THR 112 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.09 2d0dA1 ALA 113 H 0.08 0.54 -0.18 -0.55 8.40 8.29 2d0dA1 ALA 113 HA 0.08 0.07 0.25 -0.75 4.34 3.98 2d0dA1 ALA 113 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2d0dA1 LEU 114 H 0.07 0.31 -0.45 -0.55 8.37 7.76 2d0dA1 LEU 114 HA 0.03 0.11 0.58 -0.75 4.35 4.32 2d0dA1 LEU 114 HB2 0.05 0.06 0.12 -0.04 1.64 1.82 2d0dA1 LEU 114 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.52 2d0dA1 LEU 114 HG 0.05 0.15 -0.08 -0.04 1.64 1.72 2d0dA1 LEU 114 HD13 0.05 -0.05 -0.14 -0.04 0.93 0.75 2d0dA1 LEU 114 HD23 0.03 0.01 -0.11 -0.04 0.89 0.79 2d0dA1 ARG 115 H 0.07 0.52 -0.03 -0.55 8.46 8.47 2d0dA1 ARG 115 HA -0.10 0.08 0.62 -0.75 4.34 4.18 2d0dA1 ARG 115 HB2 0.13 0.05 0.09 -0.04 1.90 2.13 2d0dA1 ARG 115 HB3 -0.27 -0.07 0.04 -0.04 1.80 1.47 2d0dA1 ARG 115 HG2 -0.01 -0.05 -0.00 -0.04 1.67 1.57 2d0dA1 ARG 115 HG3 0.05 0.14 0.08 -0.04 1.67 1.90 2d0dA1 ARG 115 HD2 0.08 -0.07 -0.02 -0.04 3.22 3.16 2d0dA1 ARG 115 HD3 0.15 0.01 -0.06 -0.04 3.22 3.28 2d0dA1 TYR 116 H 0.15 0.67 -0.16 -0.55 8.29 8.40 2d0dA1 TYR 116 HA 0.02 0.11 0.78 -0.75 4.56 4.71 2d0dA1 TYR 116 HB2 0.02 0.13 0.12 -0.04 3.06 3.29 2d0dA1 TYR 116 HB3 0.01 -0.07 0.15 -0.04 2.98 3.03 2d0dA1 TYR 116 HD2 0.02 0.00 -0.04 -0.04 7.15 7.09 2d0dA1 TYR 116 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.72 2d0dA1 SER 117 H 0.03 0.22 -0.24 -0.55 8.46 7.92 2d0dA1 SER 117 HA 0.06 0.15 0.44 -0.75 4.49 4.38 2d0dA1 SER 117 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 2d0dA1 SER 117 HB3 0.03 0.19 0.17 -0.04 3.93 4.27 2d0dA1 GLU 118 H 0.05 0.04 -0.26 -0.55 8.60 7.88 2d0dA1 GLU 118 HA 0.02 0.13 0.45 -0.75 4.29 4.14 2d0dA1 GLU 118 HB2 0.05 -0.01 0.01 -0.04 2.09 2.10 2d0dA1 GLU 118 HB3 0.02 0.01 0.09 -0.04 1.99 2.08 2d0dA1 GLU 118 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 2d0dA1 GLU 118 HG3 0.02 -0.07 0.00 -0.04 2.34 2.26 2d0dA1 ARG 119 H 0.08 0.49 -0.35 -0.55 8.46 8.13 2d0dA1 ARG 119 HA 0.00 0.33 0.86 -0.75 4.34 4.78 2d0dA1 ARG 119 HB2 0.06 0.08 0.03 -0.04 1.90 2.03 2d0dA1 ARG 119 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 2d0dA1 ARG 119 HG2 0.14 -0.13 -0.04 -0.04 1.67 1.60 2d0dA1 ARG 119 HG3 0.02 -0.08 0.01 -0.04 1.67 1.57 2d0dA1 ARG 119 HD2 0.02 0.17 -0.09 -0.04 3.22 3.28 2d0dA1 ARG 119 HD3 0.05 -0.13 -0.04 -0.04 3.22 3.06 2d0dA1 VAL 120 H 0.04 0.39 -0.15 -0.55 8.24 7.96 2d0dA1 VAL 120 HA -0.01 0.23 1.03 -0.75 4.13 4.62 2d0dA1 VAL 120 HB 0.05 0.05 0.06 -0.04 2.12 2.24 2d0dA1 VAL 120 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 2d0dA1 VAL 120 HG23 0.05 -0.00 -0.31 -0.04 0.95 0.65 2d0dA1 ASP 121 H -0.01 0.55 0.14 -0.55 8.40 8.53 2d0dA1 ASP 121 HA 0.03 0.18 0.76 -0.75 4.63 4.85 2d0dA1 ASP 121 HB2 -0.12 0.02 -0.11 -0.04 2.71 2.46 2d0dA1 ASP 121 HB3 0.03 -0.21 0.08 -0.04 2.70 2.56 2d0dA1 ARG 122 H 0.53 0.06 0.17 -0.55 8.46 8.67 2d0dA1 ARG 122 HA 0.12 0.32 0.96 -0.75 4.34 4.99 2d0dA1 ARG 122 HB2 -0.37 -0.09 0.07 -0.04 1.90 1.47 2d0dA1 ARG 122 HB3 -0.12 0.06 -0.00 -0.04 1.80 1.70 2d0dA1 ARG 122 HG2 -0.08 0.03 -0.04 -0.04 1.67 1.53 2d0dA1 ARG 122 HG3 -0.09 -0.05 -0.01 -0.04 1.67 1.49 2d0dA1 ARG 122 HD2 -0.69 0.01 -0.05 -0.04 3.22 2.45 2d0dA1 ARG 122 HD3 -1.23 0.00 -0.10 -0.04 3.22 1.86 2d0dA1 MET 123 H 0.29 0.64 0.33 -0.55 8.47 9.18 2d0dA1 MET 123 HA 0.20 0.27 1.19 -0.75 4.52 5.43 2d0dA1 MET 123 HB2 0.13 0.04 0.02 -0.04 2.15 2.30 2d0dA1 MET 123 HB3 0.11 -0.08 -0.15 -0.04 2.03 1.86 2d0dA1 MET 123 HG2 0.10 0.01 -0.10 -0.04 2.63 2.59 2d0dA1 MET 123 HG3 0.10 0.08 -0.29 -0.04 2.56 2.41 2d0dA1 MET 123 HE3 0.07 0.01 -0.12 -0.04 2.10 2.02 2d0dA1 VAL 124 H 0.16 0.73 0.43 -0.55 8.24 9.01 2d0dA1 VAL 124 HA -0.06 0.30 1.04 -0.75 4.13 4.66 2d0dA1 VAL 124 HB 0.09 -0.10 0.22 -0.04 2.12 2.29 2d0dA1 VAL 124 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.68 2d0dA1 VAL 124 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 2d0dA1 LEU 125 H 0.01 0.70 0.31 -0.55 8.37 8.84 2d0dA1 LEU 125 HA 0.10 0.15 1.01 -0.75 4.35 4.85 2d0dA1 LEU 125 HB2 0.05 -0.01 0.18 -0.04 1.64 1.82 2d0dA1 LEU 125 HB3 0.08 -0.10 0.02 -0.04 1.64 1.59 2d0dA1 LEU 125 HG 0.06 0.02 -0.29 -0.04 1.64 1.38 2d0dA1 LEU 125 HD13 0.05 0.02 -0.12 -0.04 0.93 0.84 2d0dA1 LEU 125 HD23 0.07 0.03 -0.10 -0.04 0.89 0.86 2d0dA1 MET 126 H 0.14 0.74 0.28 -0.55 8.47 9.09 2d0dA1 MET 126 HA 0.11 0.29 1.04 -0.75 4.52 5.20 2d0dA1 MET 126 HB2 0.34 0.05 -0.07 -0.04 2.15 2.42 2d0dA1 MET 126 HB3 0.20 -0.03 0.13 -0.04 2.03 2.29 2d0dA1 MET 126 HG2 -0.05 -0.00 -0.15 -0.04 2.63 2.38 2d0dA1 MET 126 HG3 0.19 0.02 -0.05 -0.04 2.56 2.68 2d0dA1 MET 126 HE3 0.59 0.02 -0.15 -0.04 2.10 2.53 2d0dA1 GLY 127 H -0.04 0.76 0.42 -0.55 8.43 9.02 2d0dA1 GLY 127 HA2 -0.37 0.06 0.39 -0.51 4.01 3.58 2d0dA1 GLY 127 HA3 -0.30 -0.04 0.50 -0.51 4.01 3.66 2d0dA1 ALA 128 H 0.09 0.12 -0.41 -0.55 8.40 7.65 2d0dA1 ALA 128 HA 0.11 0.02 0.39 -0.75 4.34 4.11 2d0dA1 ALA 128 HB3 0.10 0.03 -0.19 -0.04 1.41 1.30 2d0dA1 VAL 129 H 0.16 0.47 -0.04 -0.55 8.24 8.28 2d0dA1 VAL 129 HA 0.34 0.12 0.61 -0.75 4.13 4.44 2d0dA1 VAL 129 HB 0.24 0.02 0.08 -0.04 2.12 2.42 2d0dA1 VAL 129 HG13 0.27 0.03 -0.02 -0.04 0.97 1.21 2d0dA1 VAL 129 HG23 0.24 -0.04 -0.13 -0.04 0.95 0.99 2d0dA1 GLY 130 H 0.17 0.28 -0.29 -0.55 8.43 8.04 2d0dA1 GLY 130 HA2 0.12 0.29 0.79 -0.51 4.01 4.70 2d0dA1 GLY 130 HA3 0.11 0.02 0.11 -0.51 4.01 3.74 2d0dA1 THR 131 H 0.20 0.12 0.05 -0.55 8.28 8.10 2d0dA1 THR 131 HA 0.09 0.28 0.80 -0.75 4.39 4.81 2d0dA1 THR 131 HB 0.09 0.02 -0.18 -0.04 4.32 4.21 2d0dA1 THR 131 HG23 0.14 0.01 -0.13 -0.04 1.22 1.19 2d0dA1 ARG 132 H 0.07 0.15 0.06 -0.55 8.46 8.18 2d0dA1 ARG 132 HA -0.05 0.08 0.38 -0.75 4.34 4.00 2d0dA1 ARG 132 HB2 0.03 -0.02 0.05 -0.04 1.90 1.92 2d0dA1 ARG 132 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 2d0dA1 ARG 132 HG2 0.01 0.08 -0.12 -0.04 1.67 1.59 2d0dA1 ARG 132 HG3 0.03 0.01 -0.04 -0.04 1.67 1.64 2d0dA1 ARG 132 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 2d0dA1 ARG 132 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2d0dA1 PHE 133 H -0.37 0.31 0.19 -0.55 8.34 7.92 2d0dA1 PHE 133 HA 0.00 0.10 0.53 -0.75 4.62 4.50 2d0dA1 PHE 133 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.13 2d0dA1 PHE 133 HB3 0.00 0.07 -0.14 -0.04 3.06 2.95 2d0dA1 PHE 133 HD2 0.00 0.27 -0.24 -0.04 7.28 7.27 2d0dA1 PHE 133 HE2 -0.03 -0.07 0.02 -0.04 7.38 7.26 2d0dA1 PHE 133 HZ -0.10 -0.02 0.01 -0.04 7.32 7.16 2d0dA1 ASP 134 H 0.15 0.13 0.09 -0.55 8.40 8.22 2d0dA1 ASP 134 HA -0.01 0.02 0.53 -0.75 4.63 4.42 2d0dA1 ASP 134 HB2 0.07 -0.01 0.10 -0.04 2.71 2.83 2d0dA1 ASP 134 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 2d0dA1 VAL 135 H -0.03 0.05 0.19 -0.55 8.24 7.91 2d0dA1 VAL 135 HA 0.02 0.02 0.35 -0.75 4.13 3.77 2d0dA1 VAL 135 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 2d0dA1 VAL 135 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 2d0dA1 VAL 135 HG23 0.03 0.05 -0.08 -0.04 0.95 0.91 2d0dA1 THR 136 H 0.11 0.09 0.24 -0.55 8.28 8.17 2d0dA1 THR 136 HA 0.02 0.20 0.74 -0.75 4.39 4.60 2d0dA1 THR 136 HB -0.06 -0.03 0.22 -0.04 4.32 4.41 2d0dA1 THR 136 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.17 2d0dA1 GLU 137 H -0.02 0.23 0.21 -0.55 8.60 8.48 2d0dA1 GLU 137 HA 0.00 0.11 0.47 -0.75 4.29 4.11 2d0dA1 GLU 137 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 2d0dA1 GLU 137 HB3 -0.02 0.01 0.16 -0.04 1.99 2.10 2d0dA1 GLU 137 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 2d0dA1 GLU 137 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 2d0dA1 GLY 138 H -0.07 0.18 -0.04 -0.55 8.43 7.95 2d0dA1 GLY 138 HA2 -0.07 0.08 0.35 -0.51 4.01 3.85 2d0dA1 GLY 138 HA3 -0.15 0.21 0.22 -0.51 4.01 3.78 2d0dA1 LEU 139 H -0.16 0.15 -0.14 -0.55 8.37 7.67 2d0dA1 LEU 139 HA -0.41 0.03 0.49 -0.75 4.35 3.71 2d0dA1 LEU 139 HB2 -0.30 0.14 0.17 -0.04 1.64 1.62 2d0dA1 LEU 139 HB3 -0.25 -0.00 0.12 -0.04 1.64 1.48 2d0dA1 LEU 139 HG -1.49 0.04 -0.06 -0.04 1.64 0.09 2d0dA1 LEU 139 HD13 -1.26 -0.02 0.04 -0.04 0.93 -0.36 2d0dA1 LEU 139 HD23 -0.47 0.01 -0.00 -0.04 0.89 0.39 2d0dA1 ASN 140 H -0.05 0.47 -0.19 -0.55 8.53 8.21 2d0dA1 ASN 140 HA 0.14 0.03 0.42 -0.75 4.76 4.59 2d0dA1 ASN 140 HB2 0.05 -0.02 0.06 -0.04 2.88 2.93 2d0dA1 ASN 140 HB3 0.04 0.06 0.14 -0.04 2.79 2.99 2d0dA1 ASN 140 HD21 0.07 0.00 -0.04 -0.04 7.03 7.02 2d0dA1 ASN 140 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.69 2d0dA1 ALA 141 H 0.02 0.52 -0.25 -0.55 8.40 8.14 2d0dA1 ALA 141 HA 0.12 0.07 0.42 -0.75 4.34 4.20 2d0dA1 ALA 141 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2d0dA1 VAL 142 H 0.02 0.41 -0.09 -0.55 8.24 8.03 2d0dA1 VAL 142 HA 0.19 0.01 0.46 -0.75 4.13 4.04 2d0dA1 VAL 142 HB -0.17 0.02 0.21 -0.04 2.12 2.14 2d0dA1 VAL 142 HG13 0.24 -0.01 -0.12 -0.04 0.97 1.04 2d0dA1 VAL 142 HG23 0.14 0.04 0.05 -0.04 0.95 1.13 2d0dA1 TRP 143 H 0.19 0.56 -0.01 -0.55 7.97 8.16 2d0dA1 TRP 143 HA 0.26 0.10 0.48 -0.75 4.62 4.70 2d0dA1 TRP 143 HB2 0.09 0.02 0.13 -0.04 3.23 3.43 2d0dA1 TRP 143 HB3 0.12 0.12 0.09 -0.04 3.23 3.52 2d0dA1 TRP 143 HD1 0.17 0.10 -0.09 -0.04 7.22 7.36 2d0dA1 TRP 143 HE1 -0.54 -0.08 -0.02 -0.04 10.20 9.52 2d0dA1 TRP 143 HE3 0.11 0.00 -0.01 -0.04 7.59 7.65 2d0dA1 TRP 143 HZ2 -0.41 -0.07 -0.02 -0.04 7.44 6.90 2d0dA1 TRP 143 HZ3 0.11 0.05 0.00 -0.04 7.13 7.24 2d0dA1 TRP 143 HH2 0.01 -0.01 -0.17 -0.04 7.19 6.98 2d0dA1 GLY 144 H 0.32 0.25 -0.48 -0.55 8.43 7.98 2d0dA1 GLY 144 HA2 0.22 0.13 0.66 -0.51 4.01 4.51 2d0dA1 GLY 144 HA3 0.21 -0.04 0.34 -0.51 4.01 4.02 2d0dA1 TYR 145 H 0.56 0.26 -0.54 -0.55 8.29 8.01 2d0dA1 TYR 145 HA 0.16 -0.06 0.41 -0.75 4.56 4.31 2d0dA1 TYR 145 HB2 0.19 0.06 0.17 -0.04 3.06 3.43 2d0dA1 TYR 145 HB3 0.37 0.06 0.11 -0.04 2.98 3.48 2d0dA1 TYR 145 HD2 0.06 0.03 -0.20 -0.04 7.15 7.00 2d0dA1 TYR 145 HE2 0.02 -0.08 -0.22 -0.04 6.85 6.54 2d0dA1 THR 146 H -0.36 0.18 0.25 -0.55 8.28 7.79 2d0dA1 THR 146 HA -0.10 0.19 0.74 -0.75 4.39 4.46 2d0dA1 THR 146 HB -0.07 0.00 0.08 -0.04 4.32 4.30 2d0dA1 THR 146 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 2d0dA1 PRO 147 HA -0.22 -0.01 0.50 -0.51 4.44 4.20 2d0dA1 PRO 147 HB2 0.13 -0.00 0.04 -0.04 2.28 2.41 2d0dA1 PRO 147 HB3 0.12 0.04 -0.01 -0.04 2.02 2.12 2d0dA1 PRO 147 HG2 0.05 0.04 0.04 -0.04 2.03 2.12 2d0dA1 PRO 147 HG3 0.15 0.09 -0.03 -0.04 2.03 2.20 2d0dA1 PRO 147 HD2 -0.02 0.09 0.18 -0.04 3.68 3.88 2d0dA1 PRO 147 HD3 -0.02 0.21 0.20 -0.04 3.65 4.00 2d0dA1 SER 148 H 0.28 0.28 0.21 -0.55 8.46 8.68 2d0dA1 SER 148 HA -0.19 0.09 0.38 -0.75 4.49 4.01 2d0dA1 SER 148 HB2 -0.09 0.00 0.21 -0.04 3.95 4.03 2d0dA1 SER 148 HB3 -0.05 0.37 -0.06 -0.04 3.93 4.15 2d0dA1 ILE 149 H -0.42 0.24 0.16 -0.55 8.25 7.68 2d0dA1 ILE 149 HA -0.11 0.17 0.45 -0.75 4.18 3.94 2d0dA1 ILE 149 HB -0.17 -0.00 0.13 -0.04 1.89 1.81 2d0dA1 ILE 149 HG12 -0.23 0.05 0.01 -0.04 1.49 1.28 2d0dA1 ILE 149 HG13 -0.70 -0.02 0.08 -0.04 1.21 0.53 2d0dA1 ILE 149 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.69 2d0dA1 ILE 149 HD13 -0.13 0.02 0.02 -0.04 0.88 0.75 2d0dA1 GLU 150 H -0.07 0.13 -0.08 -0.55 8.60 8.03 2d0dA1 GLU 150 HA -0.01 0.10 0.49 -0.75 4.29 4.12 2d0dA1 GLU 150 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 2d0dA1 GLU 150 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 2d0dA1 GLU 150 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 2d0dA1 GLU 150 HG3 -0.02 0.08 0.01 -0.04 2.34 2.36 2d0dA1 ASN 151 H 0.01 0.08 -0.27 -0.55 8.53 7.81 2d0dA1 ASN 151 HA 0.07 0.08 0.44 -0.75 4.76 4.60 2d0dA1 ASN 151 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 2d0dA1 ASN 151 HB3 0.07 0.06 0.05 -0.04 2.79 2.92 2d0dA1 ASN 151 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.87 2d0dA1 ASN 151 HD22 -0.20 0.47 -0.01 -0.04 7.74 7.95 2d0dA1 MET 152 H 0.19 0.44 -0.21 -0.55 8.47 8.34 2d0dA1 MET 152 HA 0.14 0.09 0.48 -0.75 4.52 4.48 2d0dA1 MET 152 HB2 0.30 0.03 0.08 -0.04 2.15 2.52 2d0dA1 MET 152 HB3 0.14 0.09 0.17 -0.04 2.03 2.38 2d0dA1 MET 152 HG2 0.06 0.00 -0.10 -0.04 2.63 2.55 2d0dA1 MET 152 HG3 0.02 -0.08 -0.13 -0.04 2.56 2.33 2d0dA1 MET 152 HE3 -0.40 0.05 -0.18 -0.04 2.10 1.53 2d0dA1 ARG 153 H 0.05 0.50 -0.11 -0.55 8.46 8.34 2d0dA1 ARG 153 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 2d0dA1 ARG 153 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 2d0dA1 ARG 153 HB3 0.01 0.09 0.14 -0.04 1.80 2.00 2d0dA1 ARG 153 HG2 -0.00 -0.02 -0.14 -0.04 1.67 1.46 2d0dA1 ARG 153 HG3 0.01 -0.03 -0.06 -0.04 1.67 1.55 2d0dA1 ARG 153 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 2d0dA1 ARG 153 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.13 2d0dA1 ASN 154 H 0.03 0.52 -0.29 -0.55 8.53 8.25 2d0dA1 ASN 154 HA -0.00 0.01 0.40 -0.75 4.76 4.41 2d0dA1 ASN 154 HB2 0.02 0.02 0.11 -0.04 2.88 2.98 2d0dA1 ASN 154 HB3 0.05 0.20 0.13 -0.04 2.79 3.13 2d0dA1 ASN 154 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 2d0dA1 ASN 154 HD22 0.06 0.09 -0.07 -0.04 7.74 7.78 2d0dA1 LEU 155 H 0.04 0.43 -0.22 -0.55 8.37 8.08 2d0dA1 LEU 155 HA 0.04 0.01 0.41 -0.75 4.35 4.06 2d0dA1 LEU 155 HB2 -0.09 0.11 0.16 -0.04 1.64 1.77 2d0dA1 LEU 155 HB3 -0.11 -0.09 0.01 -0.04 1.64 1.40 2d0dA1 LEU 155 HG 0.17 0.25 0.07 -0.04 1.64 2.08 2d0dA1 LEU 155 HD13 -0.14 0.00 0.05 -0.04 0.93 0.80 2d0dA1 LEU 155 HD23 0.13 0.02 -0.21 -0.04 0.89 0.79 2d0dA1 LEU 156 H -0.07 0.65 -0.14 -0.55 8.37 8.27 2d0dA1 LEU 156 HA -0.33 -0.03 0.39 -0.75 4.35 3.63 2d0dA1 LEU 156 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 2d0dA1 LEU 156 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.55 2d0dA1 LEU 156 HG -0.04 0.25 0.02 -0.04 1.64 1.83 2d0dA1 LEU 156 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.76 2d0dA1 LEU 156 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.88 2d0dA1 ASP 157 H -0.07 0.55 -0.26 -0.55 8.40 8.08 2d0dA1 ASP 157 HA -0.11 -0.04 0.39 -0.75 4.63 4.11 2d0dA1 ASP 157 HB2 -0.04 0.18 0.18 -0.04 2.71 2.99 2d0dA1 ASP 157 HB3 -0.06 -0.04 -0.00 -0.04 2.70 2.56 2d0dA1 ILE 158 H -0.05 0.49 -0.21 -0.55 8.25 7.93 2d0dA1 ILE 158 HA -0.09 0.03 0.42 -0.75 4.18 3.79 2d0dA1 ILE 158 HB 0.05 0.18 0.21 -0.04 1.89 2.29 2d0dA1 ILE 158 HG12 -0.05 -0.08 0.03 -0.04 1.49 1.34 2d0dA1 ILE 158 HG13 -0.02 0.17 0.06 -0.04 1.21 1.38 2d0dA1 ILE 158 HG23 -0.16 -0.04 -0.14 -0.04 0.93 0.54 2d0dA1 ILE 158 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2d0dA1 PHE 159 H -0.08 0.46 -0.30 -0.55 8.34 7.87 2d0dA1 PHE 159 HA -0.39 -0.10 0.62 -0.75 4.62 3.99 2d0dA1 PHE 159 HB2 -1.18 0.21 0.12 -0.04 3.15 2.26 2d0dA1 PHE 159 HB3 -2.07 -0.17 0.02 -0.04 3.06 0.79 2d0dA1 PHE 159 HD2 -0.23 0.09 -0.02 -0.04 7.28 7.09 2d0dA1 PHE 159 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 2d0dA1 PHE 159 HZ -0.03 -0.03 -0.04 -0.04 7.32 7.18 2d0dA1 ALA 160 H -0.38 0.47 -0.29 -0.55 8.40 7.65 2d0dA1 ALA 160 HA -0.10 -0.04 0.92 -0.75 4.34 4.36 2d0dA1 ALA 160 HB3 -0.16 0.02 -0.12 -0.04 1.41 1.10 2d0dA1 TYR 161 H 0.18 -0.00 0.11 -0.55 8.29 8.03 2d0dA1 TYR 161 HA -0.02 0.24 0.60 -0.75 4.56 4.63 2d0dA1 TYR 161 HB2 0.02 -0.11 -0.31 -0.04 3.06 2.61 2d0dA1 TYR 161 HB3 0.04 0.00 -0.03 -0.04 2.98 2.95 2d0dA1 TYR 161 HD2 0.01 0.06 -0.10 -0.04 7.15 7.08 2d0dA1 TYR 161 HE2 0.01 0.05 -0.01 -0.04 6.85 6.85 2d0dA1 ASP 162 H 0.16 0.03 0.07 -0.55 8.40 8.13 2d0dA1 ASP 162 HA -0.19 0.18 0.69 -0.75 4.63 4.55 2d0dA1 ASP 162 HB2 0.13 0.10 0.10 -0.04 2.71 3.01 2d0dA1 ASP 162 HB3 0.11 -0.01 0.23 -0.04 2.70 2.99 2d0dA1 ARG 163 H -0.11 0.33 0.09 -0.55 8.46 8.22 2d0dA1 ARG 163 HA -0.01 0.08 0.32 -0.75 4.34 3.98 2d0dA1 ARG 163 HB2 -0.06 0.01 0.07 -0.04 1.90 1.89 2d0dA1 ARG 163 HB3 -0.03 0.03 0.10 -0.04 1.80 1.86 2d0dA1 ARG 163 HG2 -0.07 0.02 -0.02 -0.04 1.67 1.57 2d0dA1 ARG 163 HG3 -0.10 0.11 -0.02 -0.04 1.67 1.61 2d0dA1 ARG 163 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.13 2d0dA1 ARG 163 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.12 2d0dA1 SER 164 H -0.00 0.04 -0.51 -0.55 8.46 7.44 2d0dA1 SER 164 HA 0.01 0.13 0.35 -0.75 4.49 4.23 2d0dA1 SER 164 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 2d0dA1 SER 164 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2d0dA1 LEU 165 H 0.08 0.34 -0.41 -0.55 8.37 7.84 2d0dA1 LEU 165 HA 0.06 0.09 0.44 -0.75 4.35 4.18 2d0dA1 LEU 165 HB2 0.30 0.05 0.00 -0.04 1.64 1.95 2d0dA1 LEU 165 HB3 0.16 -0.03 0.03 -0.04 1.64 1.77 2d0dA1 LEU 165 HG 0.11 -0.02 0.05 -0.04 1.64 1.75 2d0dA1 LEU 165 HD13 0.20 -0.02 0.03 -0.04 0.93 1.10 2d0dA1 LEU 165 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2d0dA1 VAL 166 H 0.08 0.38 -0.42 -0.55 8.24 7.73 2d0dA1 VAL 166 HA 0.13 0.02 0.63 -0.75 4.13 4.15 2d0dA1 VAL 166 HB 0.03 0.14 0.17 -0.04 2.12 2.42 2d0dA1 VAL 166 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 2d0dA1 VAL 166 HG23 0.05 -0.03 -0.21 -0.04 0.95 0.72 2d0dA1 THR 167 H 0.05 0.14 0.17 -0.55 8.28 8.09 2d0dA1 THR 167 HA 0.02 0.30 0.82 -0.75 4.39 4.77 2d0dA1 THR 167 HB 0.01 -0.08 0.15 -0.04 4.32 4.35 2d0dA1 THR 167 HG23 0.02 0.09 -0.12 -0.04 1.22 1.16 2d0dA1 ASP 168 H 0.01 0.24 0.17 -0.55 8.40 8.27 2d0dA1 ASP 168 HA 0.01 0.10 0.41 -0.75 4.63 4.39 2d0dA1 ASP 168 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 2d0dA1 ASP 168 HB3 -0.00 0.04 0.04 -0.04 2.70 2.73 2d0dA1 GLU 169 H 0.01 0.10 -0.12 -0.55 8.60 8.04 2d0dA1 GLU 169 HA 0.01 0.11 0.40 -0.75 4.29 4.06 2d0dA1 GLU 169 HB2 0.00 -0.03 0.08 -0.04 2.09 2.09 2d0dA1 GLU 169 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 2d0dA1 GLU 169 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 2d0dA1 GLU 169 HG3 0.00 0.05 0.03 -0.04 2.34 2.39 2d0dA1 LEU 170 H 0.02 0.07 -0.22 -0.55 8.37 7.69 2d0dA1 LEU 170 HA 0.01 0.09 0.41 -0.75 4.35 4.10 2d0dA1 LEU 170 HB2 0.01 0.03 0.14 -0.04 1.64 1.79 2d0dA1 LEU 170 HB3 0.05 0.01 0.16 -0.04 1.64 1.81 2d0dA1 LEU 170 HG 0.06 -0.01 -0.17 -0.04 1.64 1.48 2d0dA1 LEU 170 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 2d0dA1 LEU 170 HD23 0.11 0.02 0.01 -0.04 0.89 0.98 2d0dA1 ALA 171 H 0.03 0.51 -0.16 -0.55 8.40 8.23 2d0dA1 ALA 171 HA 0.04 0.04 0.32 -0.75 4.34 3.99 2d0dA1 ALA 171 HB3 0.02 0.04 0.07 -0.04 1.41 1.51 2d0dA1 ARG 172 H 0.03 0.54 -0.19 -0.55 8.46 8.29 2d0dA1 ARG 172 HA 0.09 -0.03 0.45 -0.75 4.34 4.11 2d0dA1 ARG 172 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 2d0dA1 ARG 172 HB3 0.03 0.11 0.21 -0.04 1.80 2.10 2d0dA1 ARG 172 HG2 0.07 0.01 -0.22 -0.04 1.67 1.49 2d0dA1 ARG 172 HG3 0.07 -0.05 0.03 -0.04 1.67 1.68 2d0dA1 ARG 172 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2d0dA1 ARG 172 HD3 0.02 0.00 -0.01 -0.04 3.22 3.20 2d0dA1 LEU 173 H 0.04 0.61 -0.04 -0.55 8.37 8.44 2d0dA1 LEU 173 HA 0.03 0.03 0.42 -0.75 4.35 4.08 2d0dA1 LEU 173 HB2 0.01 0.05 0.17 -0.04 1.64 1.83 2d0dA1 LEU 173 HB3 0.01 -0.02 0.00 -0.04 1.64 1.58 2d0dA1 LEU 173 HG 0.02 0.11 0.09 -0.04 1.64 1.81 2d0dA1 LEU 173 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2d0dA1 LEU 173 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 2d0dA1 ARG 174 H 0.03 0.60 -0.12 -0.55 8.46 8.41 2d0dA1 ARG 174 HA -0.04 0.07 0.51 -0.75 4.34 4.13 2d0dA1 ARG 174 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 2d0dA1 ARG 174 HB3 -0.08 0.03 0.01 -0.04 1.80 1.72 2d0dA1 ARG 174 HG2 -0.01 0.14 0.04 -0.04 1.67 1.80 2d0dA1 ARG 174 HG3 -0.04 -0.04 -0.04 -0.04 1.67 1.51 2d0dA1 ARG 174 HD2 -0.02 -0.07 -0.26 -0.04 3.22 2.82 2d0dA1 ARG 174 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 2d0dA1 TYR 175 H 0.15 0.46 -0.27 -0.55 8.29 8.09 2d0dA1 TYR 175 HA 0.06 0.01 0.40 -0.75 4.56 4.27 2d0dA1 TYR 175 HB2 0.06 -0.04 0.03 -0.04 3.06 3.07 2d0dA1 TYR 175 HB3 0.02 0.17 0.23 -0.04 2.98 3.35 2d0dA1 TYR 175 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 2d0dA1 TYR 175 HE2 0.01 0.03 -0.22 -0.04 6.85 6.63 2d0dA1 GLU 176 H 0.06 0.58 -0.13 -0.55 8.60 8.57 2d0dA1 GLU 176 HA -0.34 -0.00 0.34 -0.75 4.29 3.53 2d0dA1 GLU 176 HB2 -0.02 0.13 0.15 -0.04 2.09 2.31 2d0dA1 GLU 176 HB3 -0.07 -0.02 -0.00 -0.04 1.99 1.86 2d0dA1 GLU 176 HG2 0.04 -0.05 0.02 -0.04 2.34 2.31 2d0dA1 GLU 176 HG3 0.15 0.14 0.07 -0.04 2.34 2.66 2d0dA1 ALA 177 H -0.10 0.34 -0.34 -0.55 8.40 7.76 2d0dA1 ALA 177 HA -0.22 0.01 0.43 -0.75 4.34 3.82 2d0dA1 ALA 177 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 2d0dA1 SER 178 H -0.17 0.47 -0.29 -0.55 8.46 7.92 2d0dA1 SER 178 HA -0.08 -0.03 0.38 -0.75 4.49 4.00 2d0dA1 SER 178 HB2 0.02 -0.09 -0.02 -0.04 3.95 3.81 2d0dA1 SER 178 HB3 -0.17 0.09 -0.06 -0.04 3.93 3.76 2d0dA1 ILE 179 H -0.30 0.36 -0.38 -0.55 8.25 7.38 2d0dA1 ILE 179 HA -0.08 0.11 0.93 -0.75 4.18 4.39 2d0dA1 ILE 179 HB -0.14 -0.06 0.15 -0.04 1.89 1.80 2d0dA1 ILE 179 HG12 -0.50 0.11 0.06 -0.04 1.49 1.13 2d0dA1 ILE 179 HG13 -0.23 0.09 -0.17 -0.04 1.21 0.86 2d0dA1 ILE 179 HG23 -0.32 0.01 -0.08 -0.04 0.93 0.50 2d0dA1 ILE 179 HD13 -0.24 -0.04 -0.04 -0.04 0.88 0.52 2d0dA1 GLN 180 H -0.46 0.31 -0.30 -0.55 8.47 7.48 2d0dA1 GLN 180 HA -0.19 0.05 0.43 -0.75 4.36 3.89 2d0dA1 GLN 180 HB2 -1.75 0.01 0.05 -0.04 2.15 0.42 2d0dA1 GLN 180 HB3 -0.38 0.01 0.08 -0.04 2.02 1.69 2d0dA1 GLN 180 HG2 -0.25 -0.05 0.06 -0.04 2.40 2.12 2d0dA1 GLN 180 HG3 -0.52 0.17 0.20 -0.04 2.39 2.20 2d0dA1 GLN 180 HE21 -0.16 -0.12 0.01 -0.04 6.97 6.66 2d0dA1 GLN 180 HE22 -0.66 0.31 0.23 -0.04 7.69 7.52 2d0dA1 PRO 181 HA 0.05 -0.04 0.46 -0.51 4.44 4.39 2d0dA1 PRO 181 HB2 0.10 0.04 0.13 -0.04 2.28 2.51 2d0dA1 PRO 181 HB3 0.05 0.01 0.10 -0.04 2.02 2.15 2d0dA1 PRO 181 HG2 0.04 0.04 0.11 -0.04 2.03 2.17 2d0dA1 PRO 181 HG3 0.02 0.04 0.14 -0.04 2.03 2.18 2d0dA1 PRO 181 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 2d0dA1 PRO 181 HD3 -0.04 0.13 0.25 -0.04 3.65 3.94 2d0dA1 GLY 182 H 0.08 0.09 0.19 -0.55 8.43 8.24 2d0dA1 GLY 182 HA2 0.05 -0.05 0.39 -0.51 4.01 3.88 2d0dA1 GLY 182 HA3 0.06 0.17 0.45 -0.51 4.01 4.19 2d0dA1 PHE 183 H 0.39 0.60 -0.45 -0.55 8.34 8.33 2d0dA1 PHE 183 HA -0.07 0.12 0.41 -0.75 4.62 4.33 2d0dA1 PHE 183 HB2 -0.07 0.15 0.03 -0.04 3.15 3.22 2d0dA1 PHE 183 HB3 -0.09 -0.05 0.02 -0.04 3.06 2.91 2d0dA1 PHE 183 HD2 -0.13 -0.02 -0.15 -0.04 7.28 6.94 2d0dA1 PHE 183 HE2 -0.29 -0.04 -0.07 -0.04 7.38 6.94 2d0dA1 PHE 183 HZ -1.38 -0.14 -0.25 -0.04 7.32 5.51 2d0dA1 GLN 184 H 0.15 0.24 0.07 -0.55 8.47 8.39 2d0dA1 GLN 184 HA 0.22 0.07 0.48 -0.75 4.36 4.38 2d0dA1 GLN 184 HB2 0.12 0.18 0.19 -0.04 2.15 2.59 2d0dA1 GLN 184 HB3 0.09 -0.06 0.10 -0.04 2.02 2.11 2d0dA1 GLN 184 HG2 0.09 -0.03 0.06 -0.04 2.40 2.47 2d0dA1 GLN 184 HG3 0.11 -0.01 -0.06 -0.04 2.39 2.39 2d0dA1 GLN 184 HE21 0.34 0.58 0.18 -0.04 6.97 8.04 2d0dA1 GLN 184 HE22 0.15 -0.08 0.11 -0.04 7.69 7.83 2d0dA1 GLU 185 H 0.07 0.02 -0.43 -0.55 8.60 7.72 2d0dA1 GLU 185 HA 0.03 0.05 0.38 -0.75 4.29 4.00 2d0dA1 GLU 185 HB2 0.02 0.11 0.09 -0.04 2.09 2.26 2d0dA1 GLU 185 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 2d0dA1 GLU 185 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 2d0dA1 GLU 185 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 2d0dA1 SER 186 H -0.03 0.49 -0.06 -0.55 8.46 8.32 2d0dA1 SER 186 HA -0.12 0.04 0.51 -0.75 4.49 4.16 2d0dA1 SER 186 HB2 -0.26 -0.05 0.11 -0.04 3.95 3.71 2d0dA1 SER 186 HB3 -0.12 -0.03 0.14 -0.04 3.93 3.88 2d0dA1 PHE 187 H 0.07 0.47 -0.10 -0.55 8.34 8.23 2d0dA1 PHE 187 HA -0.28 0.06 0.49 -0.75 4.62 4.14 2d0dA1 PHE 187 HB2 -0.05 0.02 0.14 -0.04 3.15 3.21 2d0dA1 PHE 187 HB3 0.04 -0.01 0.20 -0.04 3.06 3.24 2d0dA1 PHE 187 HD2 0.15 0.04 -0.06 -0.04 7.28 7.36 2d0dA1 PHE 187 HE2 0.38 0.22 -0.01 -0.04 7.38 7.93 2d0dA1 PHE 187 HZ 0.41 0.03 -0.04 -0.04 7.32 7.68 2d0dA1 SER 188 H 0.10 0.66 0.01 -0.55 8.46 8.69 2d0dA1 SER 188 HA -0.08 0.12 0.43 -0.75 4.49 4.21 2d0dA1 SER 188 HB2 0.04 -0.08 0.09 -0.04 3.95 3.96 2d0dA1 SER 188 HB3 0.13 0.00 0.17 -0.04 3.93 4.19 2d0dA1 SER 189 H -0.17 0.27 -0.51 -0.55 8.46 7.50 2d0dA1 SER 189 HA -0.13 0.11 0.76 -0.75 4.49 4.47 2d0dA1 SER 189 HB2 -0.11 -0.07 0.14 -0.04 3.95 3.88 2d0dA1 SER 189 HB3 -0.08 -0.05 0.05 -0.04 3.93 3.81 2d0dA1 MET 190 H -0.49 0.39 -0.33 -0.55 8.47 7.50 2d0dA1 MET 190 HA -0.71 0.04 0.55 -0.75 4.52 3.64 2d0dA1 MET 190 HB2 -0.75 0.23 0.24 -0.04 2.15 1.84 2d0dA1 MET 190 HB3 -1.18 0.02 0.16 -0.04 2.03 0.98 2d0dA1 MET 190 HG2 -0.93 -0.05 -0.02 -0.04 2.63 1.59 2d0dA1 MET 190 HG3 -1.75 -0.08 -0.08 -0.04 2.56 0.61 2d0dA1 MET 190 HE3 -1.17 0.01 -0.02 -0.04 2.10 0.88 2d0dA1 PHE 191 H -0.57 0.26 -0.13 -0.55 8.34 7.34 2d0dA1 PHE 191 HA -1.32 0.17 0.82 -0.75 4.62 3.54 2d0dA1 PHE 191 HB2 -0.78 0.06 0.17 -0.04 3.15 2.55 2d0dA1 PHE 191 HB3 -0.92 -0.12 0.12 -0.04 3.06 2.10 2d0dA1 PHE 191 HD2 -1.11 0.05 0.01 -0.04 7.28 6.19 2d0dA1 PHE 191 HE2 -0.14 0.02 -0.03 -0.04 7.38 7.19 2d0dA1 PHE 191 HZ -0.60 -0.06 -0.06 -0.04 7.32 6.56 2d0dA1 PRO 192 HA 0.14 0.06 0.44 -0.51 4.44 4.58 2d0dA1 PRO 192 HB2 0.14 0.05 -0.01 -0.04 2.28 2.42 2d0dA1 PRO 192 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 2d0dA1 PRO 192 HG2 0.44 -0.03 -0.08 -0.04 2.03 2.32 2d0dA1 PRO 192 HG3 0.07 0.06 -0.02 -0.04 2.03 2.09 2d0dA1 PRO 192 HD2 -0.43 0.16 -0.23 -0.04 3.68 3.14 2d0dA1 PRO 192 HD3 -0.26 0.22 -0.59 -0.04 3.65 2.98 2d0dA1 GLU 193 H 0.15 0.11 0.14 -0.55 8.60 8.45 2d0dA1 GLU 193 HA 0.15 -0.18 0.36 -0.75 4.29 3.87 2d0dA1 GLU 193 HB2 0.09 0.05 0.13 -0.04 2.09 2.31 2d0dA1 GLU 193 HB3 0.07 -0.04 0.07 -0.04 1.99 2.05 2d0dA1 GLU 193 HG2 0.15 0.09 0.08 -0.04 2.34 2.62 2d0dA1 GLU 193 HG3 0.10 0.04 0.07 -0.04 2.34 2.51 2d0dA1 PRO 194 HA 0.04 -0.03 0.47 -0.51 4.44 4.40 2d0dA1 PRO 194 HB2 -0.07 -0.13 0.06 -0.04 2.28 2.10 2d0dA1 PRO 194 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 2d0dA1 PRO 194 HG2 -0.17 -0.02 0.19 -0.04 2.03 1.98 2d0dA1 PRO 194 HG3 -0.07 0.05 0.12 -0.04 2.03 2.09 2d0dA1 PRO 194 HD2 -0.03 0.19 0.43 -0.04 3.68 4.23 2d0dA1 PRO 194 HD3 -0.01 0.07 0.11 -0.04 3.65 3.79 2d0dA1 ARG 195 H 0.10 0.13 0.15 -0.55 8.46 8.29 2d0dA1 ARG 195 HA 0.09 0.32 0.47 -0.75 4.34 4.47 2d0dA1 ARG 195 HB2 0.30 -0.08 0.06 -0.04 1.90 2.14 2d0dA1 ARG 195 HB3 0.78 -0.01 0.07 -0.04 1.80 2.60 2d0dA1 ARG 195 HG2 0.48 0.37 -0.29 -0.04 1.67 2.19 2d0dA1 ARG 195 HG3 0.27 -0.18 -0.06 -0.04 1.67 1.66 2d0dA1 ARG 195 HD2 0.35 -0.10 0.02 -0.04 3.22 3.45 2d0dA1 ARG 195 HD3 0.79 -0.05 -0.01 -0.04 3.22 3.90 2d0dA1 GLN 196 H -0.04 0.10 -0.19 -0.55 8.47 7.79 2d0dA1 GLN 196 HA -0.03 0.04 0.46 -0.75 4.36 4.08 2d0dA1 GLN 196 HB2 -0.04 -0.02 0.13 -0.04 2.15 2.18 2d0dA1 GLN 196 HB3 -0.09 0.07 0.03 -0.04 2.02 1.98 2d0dA1 GLN 196 HG2 -0.06 0.05 -0.00 -0.04 2.40 2.35 2d0dA1 GLN 196 HG3 -0.08 0.02 -0.09 -0.04 2.39 2.20 2d0dA1 GLN 196 HE21 -0.20 0.45 0.11 -0.04 6.97 7.29 2d0dA1 GLN 196 HE22 -0.11 -0.05 0.05 -0.04 7.69 7.54 2d0dA1 ARG 197 H -0.38 0.30 -0.34 -0.55 8.46 7.49 2d0dA1 ARG 197 HA -0.30 0.02 0.34 -0.75 4.34 3.65 2d0dA1 ARG 197 HB2 -1.67 0.20 0.07 -0.04 1.90 0.45 2d0dA1 ARG 197 HB3 -1.05 0.01 -0.00 -0.04 1.80 0.71 2d0dA1 ARG 197 HG2 -0.33 -0.06 0.04 -0.04 1.67 1.28 2d0dA1 ARG 197 HG3 -0.38 -0.08 0.07 -0.04 1.67 1.25 2d0dA1 ARG 197 HD2 -0.46 -0.02 0.00 -0.04 3.22 2.70 2d0dA1 ARG 197 HD3 -0.23 -0.06 0.04 -0.04 3.22 2.93 2d0dA1 TRP 198 H -0.47 0.33 -0.31 -0.55 7.97 6.98 2d0dA1 TRP 198 HA 0.14 0.09 0.54 -0.75 4.62 4.64 2d0dA1 TRP 198 HB2 -0.09 0.05 0.07 -0.04 3.23 3.22 2d0dA1 TRP 198 HB3 0.03 -0.00 0.07 -0.04 3.23 3.29 2d0dA1 TRP 198 HD1 -0.06 -0.02 -0.03 -0.04 7.22 7.06 2d0dA1 TRP 198 HE1 -0.00 0.47 -0.27 -0.04 10.20 10.35 2d0dA1 TRP 198 HE3 0.12 -0.07 -0.09 -0.04 7.59 7.51 2d0dA1 TRP 198 HZ2 -0.02 0.05 -0.07 -0.04 7.44 7.36 2d0dA1 TRP 198 HZ3 0.04 -0.04 -0.04 -0.04 7.13 7.05 2d0dA1 TRP 198 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.10 2d0dA1 ILE 199 H 0.20 0.30 -0.11 -0.55 8.25 8.09 2d0dA1 ILE 199 HA 0.22 0.05 0.49 -0.75 4.18 4.18 2d0dA1 ILE 199 HB -0.13 0.08 0.22 -0.04 1.89 2.02 2d0dA1 ILE 199 HG12 -0.20 -0.03 0.03 -0.04 1.49 1.26 2d0dA1 ILE 199 HG13 0.25 0.06 0.05 -0.04 1.21 1.53 2d0dA1 ILE 199 HG23 -0.59 0.02 -0.08 -0.04 0.93 0.25 2d0dA1 ILE 199 HD13 -0.43 -0.02 0.01 -0.04 0.88 0.40 2d0dA1 ASP 200 H -0.00 0.53 -0.08 -0.55 8.40 8.30 2d0dA1 ASP 200 HA 0.01 -0.04 0.27 -0.75 4.63 4.12 2d0dA1 ASP 200 HB2 -0.04 0.13 0.09 -0.04 2.71 2.86 2d0dA1 ASP 200 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 2d0dA1 ALA 201 H 0.16 0.31 -0.31 -0.55 8.40 8.02 2d0dA1 ALA 201 HA 0.16 0.03 0.43 -0.75 4.34 4.20 2d0dA1 ALA 201 HB3 0.38 -0.02 0.11 -0.04 1.41 1.84 2d0dA1 LEU 202 H 0.30 0.48 -0.13 -0.55 8.37 8.48 2d0dA1 LEU 202 HA 0.26 -0.07 0.41 -0.75 4.35 4.20 2d0dA1 LEU 202 HB2 0.29 0.04 0.18 -0.04 1.64 2.11 2d0dA1 LEU 202 HB3 0.24 -0.02 0.06 -0.04 1.64 1.87 2d0dA1 LEU 202 HG 0.48 0.05 0.09 -0.04 1.64 2.23 2d0dA1 LEU 202 HD13 0.54 -0.04 0.01 -0.04 0.93 1.39 2d0dA1 LEU 202 HD23 0.37 -0.02 0.00 -0.04 0.89 1.20 2d0dA1 ALA 203 H 0.14 0.41 -0.34 -0.55 8.40 8.06 2d0dA1 ALA 203 HA 0.12 -0.04 0.11 -0.75 4.34 3.77 2d0dA1 ALA 203 HB3 0.08 -0.01 -0.34 -0.04 1.41 1.10 2d0dA1 SER 204 H 0.09 0.61 0.24 -0.55 8.46 8.85 2d0dA1 SER 204 HA 0.07 0.16 0.83 -0.75 4.49 4.79 2d0dA1 SER 204 HB2 0.07 0.03 0.08 -0.04 3.95 4.09 2d0dA1 SER 204 HB3 0.06 -0.08 0.04 -0.04 3.93 3.90 2d0dA1 SER 205 H 0.05 0.12 0.13 -0.55 8.46 8.21 2d0dA1 SER 205 HA 0.04 0.12 0.48 -0.75 4.49 4.38 2d0dA1 SER 205 HB2 0.03 -0.06 0.13 -0.04 3.95 4.01 2d0dA1 SER 205 HB3 0.03 0.13 0.12 -0.04 3.93 4.18 2d0dA1 ASP 206 H 0.03 0.15 0.18 -0.55 8.40 8.22 2d0dA1 ASP 206 HA 0.03 0.14 0.38 -0.75 4.63 4.42 2d0dA1 ASP 206 HB2 0.02 -0.08 0.14 -0.04 2.71 2.75 2d0dA1 ASP 206 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 2d0dA1 GLU 207 H 0.02 0.02 -0.12 -0.55 8.60 7.97 2d0dA1 GLU 207 HA 0.02 0.12 0.34 -0.75 4.29 4.02 2d0dA1 GLU 207 HB2 0.02 -0.09 0.05 -0.04 2.09 2.03 2d0dA1 GLU 207 HB3 0.02 0.09 -0.02 -0.04 1.99 2.03 2d0dA1 GLU 207 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 2d0dA1 GLU 207 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2d0dA1 ASP 208 H 0.03 -0.03 -0.30 -0.55 8.40 7.56 2d0dA1 ASP 208 HA 0.02 0.11 0.41 -0.75 4.63 4.42 2d0dA1 ASP 208 HB2 0.04 -0.04 0.10 -0.04 2.71 2.76 2d0dA1 ASP 208 HB3 0.04 0.08 -0.05 -0.04 2.70 2.72 2d0dA1 ILE 209 H 0.04 0.54 -0.15 -0.55 8.25 8.13 2d0dA1 ILE 209 HA 0.04 0.02 0.33 -0.75 4.18 3.81 2d0dA1 ILE 209 HB 0.04 0.05 0.06 -0.04 1.89 1.99 2d0dA1 ILE 209 HG12 0.05 -0.05 -0.05 -0.04 1.49 1.40 2d0dA1 ILE 209 HG13 0.05 0.09 -0.12 -0.04 1.21 1.18 2d0dA1 ILE 209 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 2d0dA1 ILE 209 HD13 0.06 0.00 -0.12 -0.04 0.88 0.78 2d0dA1 LYS 210 H 0.03 0.46 -0.25 -0.55 8.42 8.10 2d0dA1 LYS 210 HA 0.02 0.26 0.40 -0.75 4.32 4.26 2d0dA1 LYS 210 HB2 0.02 0.08 0.09 -0.04 1.87 2.01 2d0dA1 LYS 210 HB3 0.02 -0.05 0.08 -0.04 1.79 1.79 2d0dA1 LYS 210 HG2 0.02 0.14 0.11 -0.04 1.46 1.68 2d0dA1 LYS 210 HG3 0.02 0.07 0.07 -0.04 1.46 1.57 2d0dA1 LYS 210 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.52 2d0dA1 LYS 210 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 2d0dA1 LYS 210 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 2d0dA1 LYS 210 HE3 0.02 -0.09 -0.08 -0.04 2.99 2.79 2d0dA1 THR 211 H 0.02 0.35 -0.55 -0.55 8.28 7.56 2d0dA1 THR 211 HA 0.02 0.08 0.62 -0.75 4.39 4.36 2d0dA1 THR 211 HB 0.02 -0.08 0.13 -0.04 4.32 4.34 2d0dA1 THR 211 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2d0dA1 LEU 212 H 0.03 0.42 -0.23 -0.55 8.37 8.04 2d0dA1 LEU 212 HA 0.03 0.07 0.45 -0.75 4.35 4.15 2d0dA1 LEU 212 HB2 0.04 0.08 0.16 -0.04 1.64 1.88 2d0dA1 LEU 212 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 2d0dA1 LEU 212 HG 0.04 0.07 0.07 -0.04 1.64 1.77 2d0dA1 LEU 212 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 2d0dA1 LEU 212 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 2d0dA1 PRO 213 HA 0.03 0.11 0.69 -0.51 4.44 4.76 2d0dA1 PRO 213 HB2 0.03 -0.03 0.09 -0.04 2.28 2.32 2d0dA1 PRO 213 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2d0dA1 PRO 213 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 2d0dA1 PRO 213 HG3 0.02 -0.00 0.10 -0.04 2.03 2.11 2d0dA1 PRO 213 HD2 0.04 0.05 0.27 -0.04 3.68 3.99 2d0dA1 PRO 213 HD3 0.03 0.36 0.33 -0.04 3.65 4.33 2d0dA1 ASN 214 H 0.05 0.03 -0.12 -0.55 8.53 7.94 2d0dA1 ASN 214 HA 0.06 0.06 0.40 -0.75 4.76 4.53 2d0dA1 ASN 214 HB2 0.08 -0.13 -0.10 -0.04 2.88 2.69 2d0dA1 ASN 214 HB3 0.09 0.21 0.08 -0.04 2.79 3.13 2d0dA1 ASN 214 HD21 0.05 0.04 0.01 -0.04 7.03 7.10 2d0dA1 ASN 214 HD22 0.06 0.50 -0.07 -0.04 7.74 8.19 2d0dA1 GLU 215 H 0.07 0.12 0.20 -0.55 8.60 8.46 2d0dA1 GLU 215 HA 0.13 0.17 0.61 -0.75 4.29 4.44 2d0dA1 GLU 215 HB2 0.03 -0.07 0.18 -0.04 2.09 2.19 2d0dA1 GLU 215 HB3 0.18 -0.01 0.01 -0.04 1.99 2.12 2d0dA1 GLU 215 HG2 0.04 0.03 0.09 -0.04 2.34 2.45 2d0dA1 GLU 215 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2d0dA1 THR 216 H 0.14 0.79 0.44 -0.55 8.28 9.10 2d0dA1 THR 216 HA 0.21 0.24 1.11 -0.75 4.39 5.20 2d0dA1 THR 216 HB 0.03 -0.01 -0.06 -0.04 4.32 4.25 2d0dA1 THR 216 HG23 0.02 -0.05 -0.22 -0.04 1.22 0.94 2d0dA1 LEU 217 H -0.20 0.69 0.40 -0.55 8.37 8.72 2d0dA1 LEU 217 HA -0.39 0.17 0.97 -0.75 4.35 4.35 2d0dA1 LEU 217 HB2 -1.80 0.06 -0.04 -0.04 1.64 -0.17 2d0dA1 LEU 217 HB3 -0.82 -0.04 0.17 -0.04 1.64 0.91 2d0dA1 LEU 217 HG -0.35 -0.10 -0.34 -0.04 1.64 0.81 2d0dA1 LEU 217 HD13 -0.34 0.02 -0.10 -0.04 0.93 0.46 2d0dA1 LEU 217 HD23 -0.56 -0.01 -0.18 -0.04 0.89 0.10 2d0dA1 ILE 218 H -0.13 0.87 0.35 -0.55 8.25 8.79 2d0dA1 ILE 218 HA -0.01 0.13 0.98 -0.75 4.18 4.53 2d0dA1 ILE 218 HB -0.03 -0.01 0.20 -0.04 1.89 2.01 2d0dA1 ILE 218 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.29 2d0dA1 ILE 218 HG13 -0.04 0.00 -0.20 -0.04 1.21 0.93 2d0dA1 ILE 218 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.86 2d0dA1 ILE 218 HD13 -0.00 0.02 -0.29 -0.04 0.88 0.56 2d0dA1 ILE 219 H 0.05 0.70 0.43 -0.55 8.25 8.88 2d0dA1 ILE 219 HA 0.02 0.38 1.11 -0.75 4.18 4.94 2d0dA1 ILE 219 HB 0.20 -0.09 0.05 -0.04 1.89 2.01 2d0dA1 ILE 219 HG12 -0.06 0.07 -0.15 -0.04 1.49 1.31 2d0dA1 ILE 219 HG13 -0.08 -0.02 -0.54 -0.04 1.21 0.53 2d0dA1 ILE 219 HG23 0.39 -0.02 -0.14 -0.04 0.93 1.12 2d0dA1 ILE 219 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 2d0dA1 HIS 220 H 0.09 0.64 0.40 -0.55 8.41 8.99 2d0dA1 HIS 220 HA 0.06 0.02 0.81 -0.75 4.63 4.76 2d0dA1 HIS 220 HB2 -0.01 0.02 -0.28 -0.04 3.26 2.95 2d0dA1 HIS 220 HB3 -0.02 0.00 -0.09 -0.04 3.20 3.04 2d0dA1 HIS 220 HD2 -0.02 0.37 -0.03 -0.04 6.97 7.24 2d0dA1 HIS 220 HE1 -0.08 0.03 -0.21 -0.04 7.75 7.44 2d0dA1 GLY 221 H -0.05 0.15 0.15 -0.55 8.43 8.13 2d0dA1 GLY 221 HA2 0.19 0.12 0.84 -0.51 4.01 4.65 2d0dA1 GLY 221 HA3 0.10 0.24 0.17 -0.51 4.01 4.01 2d0dA1 ARG 222 H 0.07 0.70 0.24 -0.55 8.46 8.91 2d0dA1 ARG 222 HA 0.02 0.02 0.30 -0.75 4.34 3.92 2d0dA1 ARG 222 HB2 -0.02 0.03 -0.05 -0.04 1.90 1.82 2d0dA1 ARG 222 HB3 -0.04 -0.16 0.20 -0.04 1.80 1.77 2d0dA1 ARG 222 HG2 -0.03 0.02 -0.18 -0.04 1.67 1.45 2d0dA1 ARG 222 HG3 -0.04 0.01 0.03 -0.04 1.67 1.63 2d0dA1 ARG 222 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.18 2d0dA1 ARG 222 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 2d0dA1 GLU 223 H 0.01 0.26 -0.09 -0.55 8.60 8.23 2d0dA1 GLU 223 HA 0.02 0.19 0.65 -0.75 4.29 4.40 2d0dA1 GLU 223 HB2 0.11 -0.04 -0.11 -0.04 2.09 2.01 2d0dA1 GLU 223 HB3 0.12 0.06 0.10 -0.04 1.99 2.23 2d0dA1 GLU 223 HG2 0.24 0.05 0.01 -0.04 2.34 2.59 2d0dA1 GLU 223 HG3 0.05 0.08 -0.04 -0.04 2.34 2.38 2d0dA1 ASP 224 H 0.07 0.54 -0.45 -0.55 8.40 8.01 2d0dA1 ASP 224 HA -0.04 -0.22 0.34 -0.75 4.63 3.95 2d0dA1 ASP 224 HB2 0.07 0.10 0.10 -0.04 2.71 2.95 2d0dA1 ASP 224 HB3 0.18 0.16 0.16 -0.04 2.70 3.15 2d0dA1 GLN 225 H -0.17 0.14 0.29 -0.55 8.47 8.18 2d0dA1 GLN 225 HA -0.11 0.18 0.68 -0.75 4.36 4.36 2d0dA1 GLN 225 HB2 -0.18 0.22 0.20 -0.04 2.15 2.36 2d0dA1 GLN 225 HB3 -0.12 -0.14 0.17 -0.04 2.02 1.89 2d0dA1 GLN 225 HG2 -0.06 -0.05 0.06 -0.04 2.40 2.31 2d0dA1 GLN 225 HG3 -0.07 0.18 0.11 -0.04 2.39 2.57 2d0dA1 GLN 225 HE21 -0.07 0.07 0.04 -0.04 6.97 6.97 2d0dA1 GLN 225 HE22 -0.05 -0.00 0.04 -0.04 7.69 7.64 2d0dA1 VAL 226 H -0.38 -0.02 -0.05 -0.55 8.24 7.23 2d0dA1 VAL 226 HA -0.35 0.00 0.64 -0.75 4.13 3.67 2d0dA1 VAL 226 HB -1.30 -0.05 0.12 -0.04 2.12 0.85 2d0dA1 VAL 226 HG13 -0.61 0.01 -0.15 -0.04 0.97 0.18 2d0dA1 VAL 226 HG23 -0.98 0.02 -0.10 -0.04 0.95 -0.16 2d0dA1 VAL 227 H -0.30 0.07 0.00 -0.55 8.24 7.46 2d0dA1 VAL 227 HA -0.60 0.22 0.79 -0.75 4.13 3.79 2d0dA1 VAL 227 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 2d0dA1 VAL 227 HG13 -0.17 0.07 -0.21 -0.04 0.97 0.61 2d0dA1 VAL 227 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.79 2d0dA1 PRO 228 HA -0.14 0.22 0.49 -0.51 4.44 4.50 2d0dA1 PRO 228 HB2 -0.18 -0.10 0.02 -0.04 2.28 1.98 2d0dA1 PRO 228 HB3 -0.18 0.11 0.07 -0.04 2.02 1.99 2d0dA1 PRO 228 HG2 -0.44 -0.10 0.04 -0.04 2.03 1.49 2d0dA1 PRO 228 HG3 -0.32 0.10 0.03 -0.04 2.03 1.80 2d0dA1 PRO 228 HD2 -1.80 0.11 0.16 -0.04 3.68 2.10 2d0dA1 PRO 228 HD3 -0.68 0.21 0.06 -0.04 3.65 3.20 2d0dA1 LEU 229 H -0.17 0.29 0.20 -0.55 8.37 8.15 2d0dA1 LEU 229 HA -1.11 0.05 0.36 -0.75 4.35 2.89 2d0dA1 LEU 229 HB2 -0.16 0.19 0.16 -0.04 1.64 1.79 2d0dA1 LEU 229 HB3 -0.16 -0.01 0.14 -0.04 1.64 1.57 2d0dA1 LEU 229 HG -0.18 -0.02 -0.27 -0.04 1.64 1.13 2d0dA1 LEU 229 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.56 2d0dA1 LEU 229 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 2d0dA1 SER 230 H -0.17 0.10 -0.26 -0.55 8.46 7.58 2d0dA1 SER 230 HA -0.11 0.07 0.30 -0.75 4.49 3.99 2d0dA1 SER 230 HB2 -0.05 0.07 0.00 -0.04 3.95 3.93 2d0dA1 SER 230 HB3 -0.08 0.02 0.06 -0.04 3.93 3.89 2d0dA1 SER 231 H -0.21 0.44 -0.49 -0.55 8.46 7.65 2d0dA1 SER 231 HA -0.00 0.08 0.38 -0.75 4.49 4.20 2d0dA1 SER 231 HB2 -0.15 -0.02 0.01 -0.04 3.95 3.75 2d0dA1 SER 231 HB3 -0.12 0.13 0.03 -0.04 3.93 3.93 2d0dA1 SER 232 H -0.24 0.29 -0.09 -0.55 8.46 7.87 2d0dA1 SER 232 HA 0.02 0.06 0.45 -0.75 4.49 4.27 2d0dA1 SER 232 HB2 -0.23 0.07 0.04 -0.04 3.95 3.79 2d0dA1 SER 232 HB3 0.02 0.02 -0.12 -0.04 3.93 3.81 2d0dA1 LEU 233 H -0.13 0.41 -0.26 -0.55 8.37 7.85 2d0dA1 LEU 233 HA -0.06 0.06 0.36 -0.75 4.35 3.96 2d0dA1 LEU 233 HB2 -0.07 0.09 0.06 -0.04 1.64 1.68 2d0dA1 LEU 233 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.53 2d0dA1 LEU 233 HG -0.14 0.09 -0.18 -0.04 1.64 1.37 2d0dA1 LEU 233 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2d0dA1 LEU 233 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.68 2d0dA1 ARG 234 H -0.04 0.43 -0.31 -0.55 8.46 7.99 2d0dA1 ARG 234 HA -0.01 0.04 0.38 -0.75 4.34 4.00 2d0dA1 ARG 234 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 2d0dA1 ARG 234 HB3 0.02 0.15 0.15 -0.04 1.80 2.07 2d0dA1 ARG 234 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 2d0dA1 ARG 234 HG3 0.03 -0.00 -0.18 -0.04 1.67 1.47 2d0dA1 ARG 234 HD2 0.01 -0.00 0.06 -0.04 3.22 3.25 2d0dA1 ARG 234 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 2d0dA1 LEU 235 H 0.01 0.44 -0.13 -0.55 8.37 8.14 2d0dA1 LEU 235 HA 0.03 0.02 0.37 -0.75 4.35 4.01 2d0dA1 LEU 235 HB2 0.03 0.06 0.08 -0.04 1.64 1.76 2d0dA1 LEU 235 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 2d0dA1 LEU 235 HG 0.05 0.17 -0.02 -0.04 1.64 1.81 2d0dA1 LEU 235 HD13 0.08 -0.05 -0.12 -0.04 0.93 0.79 2d0dA1 LEU 235 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.76 2d0dA1 GLY 236 H -0.01 0.38 -0.53 -0.55 8.43 7.73 2d0dA1 GLY 236 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2d0dA1 GLY 236 HA3 -0.02 -0.03 0.22 -0.51 4.01 3.67 2d0dA1 GLU 237 H -0.00 0.30 -0.41 -0.55 8.60 7.94 2d0dA1 GLU 237 HA -0.01 0.16 0.72 -0.75 4.29 4.41 2d0dA1 GLU 237 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 2d0dA1 GLU 237 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 2d0dA1 GLU 237 HG2 -0.02 0.21 -0.02 -0.04 2.34 2.47 2d0dA1 GLU 237 HG3 -0.01 -0.11 -0.03 -0.04 2.34 2.14 2d0dA1 LEU 238 H 0.01 0.22 -0.15 -0.55 8.37 7.91 2d0dA1 LEU 238 HA 0.01 0.09 0.60 -0.75 4.35 4.29 2d0dA1 LEU 238 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2d0dA1 LEU 238 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.47 2d0dA1 LEU 238 HG 0.02 0.11 -0.03 -0.04 1.64 1.69 2d0dA1 LEU 238 HD13 0.03 -0.05 -0.11 -0.04 0.93 0.77 2d0dA1 LEU 238 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 2d0dA1 ILE 239 H 0.02 0.47 -0.03 -0.55 8.25 8.16 2d0dA1 ILE 239 HA 0.03 0.14 0.54 -0.75 4.18 4.13 2d0dA1 ILE 239 HB 0.02 0.01 -0.01 -0.04 1.89 1.86 2d0dA1 ILE 239 HG12 0.04 0.11 -0.07 -0.04 1.49 1.52 2d0dA1 ILE 239 HG13 0.03 -0.06 -0.01 -0.04 1.21 1.13 2d0dA1 ILE 239 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.63 2d0dA1 ILE 239 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.74 2d0dA1 ASP 240 H 0.02 0.26 0.14 -0.55 8.40 8.27 2d0dA1 ASP 240 HA 0.01 0.07 0.34 -0.75 4.63 4.29 2d0dA1 ASP 240 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 2d0dA1 ASP 240 HB3 0.02 0.03 0.18 -0.04 2.70 2.89 2d0dA1 ARG 241 H 0.03 0.22 -0.08 -0.55 8.46 8.09 2d0dA1 ARG 241 HA 0.03 0.12 0.68 -0.75 4.34 4.42 2d0dA1 ARG 241 HB2 0.06 0.19 0.03 -0.04 1.90 2.14 2d0dA1 ARG 241 HB3 0.06 -0.09 0.15 -0.04 1.80 1.89 2d0dA1 ARG 241 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.58 2d0dA1 ARG 241 HG3 0.03 0.03 -0.01 -0.04 1.67 1.67 2d0dA1 ARG 241 HD2 0.04 -0.06 0.01 -0.04 3.22 3.17 2d0dA1 ARG 241 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 2d0dA1 ALA 242 H 0.01 0.56 -0.23 -0.55 8.40 8.20 2d0dA1 ALA 242 HA 0.00 0.32 1.17 -0.75 4.34 5.08 2d0dA1 ALA 242 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.24 2d0dA1 GLN 243 H -0.10 0.51 0.39 -0.55 8.47 8.73 2d0dA1 GLN 243 HA -0.05 0.16 0.87 -0.75 4.36 4.60 2d0dA1 GLN 243 HB2 -0.19 -0.04 0.17 -0.04 2.15 2.05 2d0dA1 GLN 243 HB3 -0.09 -0.03 0.02 -0.04 2.02 1.88 2d0dA1 GLN 243 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 2d0dA1 GLN 243 HG3 -0.03 0.06 -0.16 -0.04 2.39 2.23 2d0dA1 GLN 243 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.96 2d0dA1 GLN 243 HE22 0.07 0.07 -0.06 -0.04 7.69 7.72 2d0dA1 LEU 244 H -0.06 0.23 0.18 -0.55 8.37 8.18 2d0dA1 LEU 244 HA -0.06 0.23 1.04 -0.75 4.35 4.81 2d0dA1 LEU 244 HB2 -0.05 0.07 -0.06 -0.04 1.64 1.56 2d0dA1 LEU 244 HB3 -0.06 0.00 0.10 -0.04 1.64 1.64 2d0dA1 LEU 244 HG -0.09 -0.08 -0.38 -0.04 1.64 1.05 2d0dA1 LEU 244 HD13 -0.03 0.04 -0.20 -0.04 0.93 0.69 2d0dA1 LEU 244 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 2d0dA1 HIS 245 H -0.04 0.79 0.34 -0.55 8.41 8.96 2d0dA1 HIS 245 HA -0.20 0.17 0.97 -0.75 4.63 4.82 2d0dA1 HIS 245 HB2 -0.23 0.05 -0.13 -0.04 3.26 2.91 2d0dA1 HIS 245 HB3 -0.32 -0.08 0.11 -0.04 3.20 2.87 2d0dA1 HIS 245 HD2 -1.85 -0.12 -0.32 -0.04 6.97 4.64 2d0dA1 HIS 245 HE1 -0.10 0.00 -0.01 -0.04 7.75 7.60 2d0dA1 VAL 246 H -0.47 0.24 0.12 -0.55 8.24 7.58 2d0dA1 VAL 246 HA -0.12 0.27 1.06 -0.75 4.13 4.59 2d0dA1 VAL 246 HB -0.17 0.01 0.08 -0.04 2.12 1.99 2d0dA1 VAL 246 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 2d0dA1 VAL 246 HG23 -0.10 0.00 -0.18 -0.04 0.95 0.63 2d0dA1 PHE 247 H 0.08 0.59 0.35 -0.55 8.34 8.81 2d0dA1 PHE 247 HA -0.01 0.17 0.86 -0.75 4.62 4.89 2d0dA1 PHE 247 HB2 0.04 -0.10 0.14 -0.04 3.15 3.19 2d0dA1 PHE 247 HB3 0.03 0.13 -0.06 -0.04 3.06 3.11 2d0dA1 PHE 247 HD2 0.13 -0.01 -0.07 -0.04 7.28 7.28 2d0dA1 PHE 247 HE2 0.20 -0.01 -0.11 -0.04 7.38 7.42 2d0dA1 PHE 247 HZ -0.01 0.05 -0.29 -0.04 7.32 7.03 2d0dA1 GLY 248 H 0.05 0.21 0.16 -0.55 8.43 8.31 2d0dA1 GLY 248 HA2 -0.05 -0.01 0.60 -0.51 4.01 4.03 2d0dA1 GLY 248 HA3 -0.05 0.10 0.34 -0.51 4.01 3.89 2d0dA1 ARG 249 H -0.30 0.11 0.17 -0.55 8.46 7.88 2d0dA1 ARG 249 HA -1.66 0.01 0.32 -0.75 4.34 2.25 2d0dA1 ARG 249 HB2 -0.19 0.19 -0.08 -0.04 1.90 1.78 2d0dA1 ARG 249 HB3 -0.37 -0.02 0.18 -0.04 1.80 1.55 2d0dA1 ARG 249 HG2 -0.29 0.01 0.04 -0.04 1.67 1.39 2d0dA1 ARG 249 HG3 -0.19 -0.08 -0.10 -0.04 1.67 1.27 2d0dA1 ARG 249 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2d0dA1 ARG 249 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 2d0dA1 CYS 250 H -0.24 0.09 -0.07 -0.55 8.50 7.74 2d0dA1 CYS 250 HA 0.05 0.02 0.61 -0.75 4.58 4.51 2d0dA1 CYS 250 HB2 -0.00 0.23 -0.41 -0.04 2.97 2.74 2d0dA1 CYS 250 HB3 0.09 0.07 -0.08 -0.04 2.97 3.02 2d0dA1 GLY 251 H 0.14 0.04 0.00 -0.55 8.43 8.06 2d0dA1 GLY 251 HA2 0.04 0.17 0.34 -0.51 4.01 4.05 2d0dA1 GLY 251 HA3 0.02 0.19 0.14 -0.51 4.01 3.85 2d0dA1 HIS 252 H -0.08 0.31 0.20 -0.55 8.41 8.29 2d0dA1 HIS 252 HA -0.21 0.03 0.50 -0.75 4.63 4.20 2d0dA1 HIS 252 HB2 -0.51 -0.07 0.27 -0.04 3.26 2.91 2d0dA1 HIS 252 HB3 -0.62 0.07 0.21 -0.04 3.20 2.82 2d0dA1 HIS 252 HD2 -0.81 0.04 -0.04 -0.04 6.97 6.12 2d0dA1 HIS 252 HE1 -0.18 0.22 0.13 -0.04 7.75 7.88 2d0dA1 TRP 253 H 0.13 0.40 -0.10 -0.55 7.97 7.85 2d0dA1 TRP 253 HA -0.14 0.10 0.31 -0.75 4.62 4.15 2d0dA1 TRP 253 HB2 0.01 0.03 0.06 -0.04 3.23 3.29 2d0dA1 TRP 253 HB3 -0.07 -0.19 0.24 -0.04 3.23 3.16 2d0dA1 TRP 253 HD1 0.14 -0.02 -0.05 -0.04 7.22 7.25 2d0dA1 TRP 253 HE1 -0.16 0.04 -0.05 -0.04 10.20 9.98 2d0dA1 TRP 253 HE3 0.01 -0.10 -0.08 -0.04 7.59 7.37 2d0dA1 TRP 253 HZ2 -0.17 0.02 -0.05 -0.04 7.44 7.20 2d0dA1 TRP 253 HZ3 -0.01 -0.01 -0.13 -0.04 7.13 6.94 2d0dA1 TRP 253 HH2 -0.05 0.01 -0.12 -0.04 7.19 6.99 2d0dA1 THR 254 H -0.06 0.65 -0.01 -0.55 8.28 8.31 2d0dA1 THR 254 HA -0.05 0.00 0.15 -0.75 4.39 3.75 2d0dA1 THR 254 HB 0.20 0.04 -0.08 -0.04 4.32 4.43 2d0dA1 THR 254 HG23 0.15 0.03 -0.14 -0.04 1.22 1.22 2d0dA1 GLN 255 H -0.38 0.12 -0.29 -0.55 8.47 7.37 2d0dA1 GLN 255 HA -0.82 0.13 0.31 -0.75 4.36 3.22 2d0dA1 GLN 255 HB2 -0.53 0.05 0.00 -0.04 2.15 1.63 2d0dA1 GLN 255 HB3 -0.79 -0.03 -0.01 -0.04 2.02 1.15 2d0dA1 GLN 255 HG2 -0.37 0.03 -0.45 -0.04 2.40 1.58 2d0dA1 GLN 255 HG3 -0.39 0.16 -0.03 -0.04 2.39 2.08 2d0dA1 GLN 255 HE21 -0.32 -0.11 -0.02 -0.04 6.97 6.47 2d0dA1 GLN 255 HE22 -0.65 0.43 0.08 -0.04 7.69 7.52 2d0dA1 ILE 256 H -0.22 0.29 -0.40 -0.55 8.25 7.37 2d0dA1 ILE 256 HA -0.29 0.21 0.81 -0.75 4.18 4.16 2d0dA1 ILE 256 HB -0.47 -0.03 0.11 -0.04 1.89 1.46 2d0dA1 ILE 256 HG12 -0.52 -0.11 -0.11 -0.04 1.49 0.71 2d0dA1 ILE 256 HG13 -1.15 0.01 -0.02 -0.04 1.21 0.01 2d0dA1 ILE 256 HG23 -0.77 0.00 -0.10 -0.04 0.93 0.02 2d0dA1 ILE 256 HD13 -0.44 0.06 -0.09 -0.04 0.88 0.37 2d0dA1 GLU 257 H -0.03 0.65 0.12 -0.55 8.60 8.80 2d0dA1 GLU 257 HA -0.01 0.19 0.75 -0.75 4.29 4.47 2d0dA1 GLU 257 HB2 0.14 0.00 0.03 -0.04 2.09 2.22 2d0dA1 GLU 257 HB3 0.05 0.07 0.03 -0.04 1.99 2.11 2d0dA1 GLU 257 HG2 0.14 0.10 0.13 -0.04 2.34 2.67 2d0dA1 GLU 257 HG3 0.34 0.03 0.01 -0.04 2.34 2.68 2d0dA1 GLN 258 H -0.18 0.40 -0.25 -0.55 8.47 7.89 2d0dA1 GLN 258 HA -0.19 0.16 0.68 -0.75 4.36 4.26 2d0dA1 GLN 258 HB2 -0.73 0.11 0.09 -0.04 2.15 1.58 2d0dA1 GLN 258 HB3 -0.90 -0.09 0.16 -0.04 2.02 1.14 2d0dA1 GLN 258 HG2 -0.22 -0.04 -0.50 -0.04 2.40 1.59 2d0dA1 GLN 258 HG3 -0.59 -0.05 -0.10 -0.04 2.39 1.61 2d0dA1 GLN 258 HE21 -0.05 -0.04 0.08 -0.04 6.97 6.91 2d0dA1 GLN 258 HE22 -0.09 0.42 0.21 -0.04 7.69 8.19 2d0dA1 THR 259 H -0.11 0.25 -0.37 -0.55 8.28 7.50 2d0dA1 THR 259 HA -0.04 0.13 0.29 -0.75 4.39 4.01 2d0dA1 THR 259 HB -0.04 -0.10 0.08 -0.04 4.32 4.21 2d0dA1 THR 259 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2d0dA1 ASP 260 H -0.02 0.12 -0.10 -0.55 8.40 7.86 2d0dA1 ASP 260 HA 0.04 0.13 0.44 -0.75 4.63 4.48 2d0dA1 ASP 260 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 2d0dA1 ASP 260 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 2d0dA1 ARG 261 H -0.02 0.08 -0.22 -0.55 8.46 7.75 2d0dA1 ARG 261 HA 0.05 0.08 0.42 -0.75 4.34 4.13 2d0dA1 ARG 261 HB2 -0.13 0.05 0.09 -0.04 1.90 1.86 2d0dA1 ARG 261 HB3 0.29 0.02 -0.03 -0.04 1.80 2.04 2d0dA1 ARG 261 HG2 0.10 0.04 0.01 -0.04 1.67 1.79 2d0dA1 ARG 261 HG3 0.03 -0.07 0.01 -0.04 1.67 1.59 2d0dA1 ARG 261 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 2d0dA1 ARG 261 HD3 0.28 0.01 0.00 -0.04 3.22 3.47 2d0dA1 PHE 262 H 0.10 0.64 -0.15 -0.55 8.34 8.38 2d0dA1 PHE 262 HA 0.14 -0.00 0.34 -0.75 4.62 4.34 2d0dA1 PHE 262 HB2 -0.07 0.03 -0.08 -0.04 3.15 2.99 2d0dA1 PHE 262 HB3 -0.03 0.14 0.08 -0.04 3.06 3.22 2d0dA1 PHE 262 HD2 0.13 0.04 -0.21 -0.04 7.28 7.20 2d0dA1 PHE 262 HE2 0.15 -0.01 -0.14 -0.04 7.38 7.34 2d0dA1 PHE 262 HZ 0.24 0.01 -0.15 -0.04 7.32 7.38 2d0dA1 ASN 263 H 0.21 0.70 -0.02 -0.55 8.53 8.88 2d0dA1 ASN 263 HA 0.05 -0.02 0.36 -0.75 4.76 4.40 2d0dA1 ASN 263 HB2 0.10 0.05 0.14 -0.04 2.88 3.13 2d0dA1 ASN 263 HB3 0.11 -0.03 0.00 -0.04 2.79 2.82 2d0dA1 ASN 263 HD21 0.09 0.28 0.12 -0.04 7.03 7.48 2d0dA1 ASN 263 HD22 0.08 -0.08 -0.01 -0.04 7.74 7.69 2d0dA1 ARG 264 H 0.02 0.52 -0.24 -0.55 8.46 8.21 2d0dA1 ARG 264 HA -0.01 0.03 0.40 -0.75 4.34 4.01 2d0dA1 ARG 264 HB2 0.00 0.12 0.19 -0.04 1.90 2.17 2d0dA1 ARG 264 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.66 2d0dA1 ARG 264 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 2d0dA1 ARG 264 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 2d0dA1 ARG 264 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2d0dA1 ARG 264 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2d0dA1 LEU 265 H -0.10 0.54 -0.13 -0.55 8.37 8.14 2d0dA1 LEU 265 HA -0.15 0.02 0.35 -0.75 4.35 3.82 2d0dA1 LEU 265 HB2 -0.24 0.11 0.16 -0.04 1.64 1.62 2d0dA1 LEU 265 HB3 -0.32 -0.04 -0.09 -0.04 1.64 1.15 2d0dA1 LEU 265 HG -0.20 0.05 0.04 -0.04 1.64 1.48 2d0dA1 LEU 265 HD13 -0.77 -0.03 -0.10 -0.04 0.93 -0.01 2d0dA1 LEU 265 HD23 -0.28 -0.01 -0.03 -0.04 0.89 0.54 2d0dA1 VAL 266 H -0.36 0.57 -0.18 -0.55 8.24 7.72 2d0dA1 VAL 266 HA -0.48 0.03 0.38 -0.75 4.13 3.31 2d0dA1 VAL 266 HB -0.37 0.07 0.08 -0.04 2.12 1.85 2d0dA1 VAL 266 HG13 -0.56 -0.01 -0.21 -0.04 0.97 0.15 2d0dA1 VAL 266 HG23 -0.86 0.01 -0.06 -0.04 0.95 0.01 2d0dA1 VAL 267 H -0.13 0.64 -0.05 -0.55 8.24 8.15 2d0dA1 VAL 267 HA 0.03 0.02 0.35 -0.75 4.13 3.77 2d0dA1 VAL 267 HB 0.01 0.07 0.13 -0.04 2.12 2.29 2d0dA1 VAL 267 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 2d0dA1 VAL 267 HG23 0.20 0.01 -0.04 -0.04 0.95 1.09 2d0dA1 GLU 268 H -0.08 0.59 -0.18 -0.55 8.60 8.38 2d0dA1 GLU 268 HA -0.04 0.02 0.41 -0.75 4.29 3.93 2d0dA1 GLU 268 HB2 -0.06 0.10 0.08 -0.04 2.09 2.17 2d0dA1 GLU 268 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 2d0dA1 GLU 268 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.20 2d0dA1 GLU 268 HG3 -0.06 0.07 0.08 -0.04 2.34 2.39 2d0dA1 PHE 269 H -0.06 0.44 -0.29 -0.55 8.34 7.87 2d0dA1 PHE 269 HA -0.13 0.01 0.40 -0.75 4.62 4.14 2d0dA1 PHE 269 HB2 -0.27 0.03 0.09 -0.04 3.15 2.96 2d0dA1 PHE 269 HB3 -0.55 0.12 0.18 -0.04 3.06 2.77 2d0dA1 PHE 269 HD2 -0.40 -0.01 -0.09 -0.04 7.28 6.74 2d0dA1 PHE 269 HE2 -0.01 0.00 -0.24 -0.04 7.38 7.09 2d0dA1 PHE 269 HZ -0.01 0.11 -0.67 -0.04 7.32 6.72 2d0dA1 PHE 270 H -0.29 0.54 -0.15 -0.55 8.34 7.90 2d0dA1 PHE 270 HA -0.64 0.02 0.43 -0.75 4.62 3.67 2d0dA1 PHE 270 HB2 -0.41 0.11 0.07 -0.04 3.15 2.88 2d0dA1 PHE 270 HB3 -0.56 -0.03 -0.02 -0.04 3.06 2.41 2d0dA1 PHE 270 HD2 -0.81 0.01 -0.15 -0.04 7.28 6.29 2d0dA1 PHE 270 HE2 -0.16 -0.04 -0.24 -0.04 7.38 6.90 2d0dA1 PHE 270 HZ -0.06 -0.05 -0.26 -0.04 7.32 6.90 2d0dA1 ASN 271 H 0.08 0.49 -0.22 -0.55 8.53 8.33 2d0dA1 ASN 271 HA 0.16 0.00 0.34 -0.75 4.76 4.50 2d0dA1 ASN 271 HB2 -0.01 0.10 0.15 -0.04 2.88 3.07 2d0dA1 ASN 271 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.65 2d0dA1 ASN 271 HD21 -0.36 -0.05 -0.09 -0.04 7.03 6.49 2d0dA1 ASN 271 HD22 -0.14 -0.05 -0.06 -0.04 7.74 7.44 2d0dA1 GLU 272 H -0.04 0.35 -0.52 -0.55 8.60 7.84 2d0dA1 GLU 272 HA -0.02 -0.01 0.38 -0.75 4.29 3.89 2d0dA1 GLU 272 HB2 -0.11 0.15 0.05 -0.04 2.09 2.15 2d0dA1 GLU 272 HB3 -0.03 -0.08 0.02 -0.04 1.99 1.87 2d0dA1 GLU 272 HG2 -0.01 -0.10 0.02 -0.04 2.34 2.22 2d0dA1 GLU 272 HG3 -0.02 0.31 0.12 -0.04 2.34 2.71 2d0dA1 ALA 273 H -0.04 0.39 -0.38 -0.55 8.40 7.83 2d0dA1 ALA 273 HA -0.01 0.04 0.27 -0.75 4.34 3.88 2d0dA1 ALA 273 HB3 0.04 0.02 0.08 -0.04 1.41 1.52