============================================================================= 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. PHE 12 1.000 17.726 14.828 35.885 -99.200 -91.000 TYR 22 0.840 4.513 19.633 47.994 -99.200 -91.000 TRP 24 1.040 11.037 27.171 42.774 -99.200 -91.000 TRP6 24 1.020 12.171 27.754 40.791 -99.200 -91.000 TRP 42 1.040 5.822 16.308 30.069 -99.200 -91.000 TRP6 42 1.020 3.585 16.966 30.190 -99.200 -91.000 PHE 49 1.000 11.879 25.886 34.541 -99.200 -91.000 PHE 58 1.000 9.811 30.621 36.770 -99.200 -91.000 TYR 76 0.840 20.613 17.635 31.653 -99.200 -91.000 PHE 82 1.000 6.707 8.827 25.061 -99.200 -91.000 TYR 98 0.840 6.515 15.478 23.347 -99.200 -91.000 TRP 104 1.040 12.325 14.754 23.468 -99.200 -91.000 TRP6 104 1.020 10.783 12.986 23.110 -99.200 -91.000 PHE 117 1.000 26.477 18.740 34.758 -99.200 -91.000 HIS 125 0.900 8.843 10.253 40.285 -99.200 -91.000 TYR 145 0.840 -5.660 1.070 37.422 -99.200 -91.000 TYR 154 0.840 8.793 1.214 34.329 -99.200 -91.000 PHE 156 1.000 11.844 6.255 42.520 -99.200 -91.000 HIS 162 0.900 16.723 3.775 31.637 -99.200 -91.000 PHE 163 1.000 19.335 10.195 35.642 -99.200 -91.000 TYR 178 0.840 -3.191 13.144 48.902 -99.200 -91.000 TYR 188 0.840 -4.570 11.555 44.355 -99.200 -91.000 PHE 208 1.000 16.666 -7.008 48.728 -99.200 -91.000 PHE 236 1.000 -8.266 16.231 45.629 -99.200 -91.000 TYR 243 0.840 -10.912 16.870 56.104 -99.200 -91.000 TYR 245 0.840 -6.252 26.755 59.318 -99.200 -91.000 PHE 265 1.000 17.058 14.255 58.582 -99.200 -91.000 TYR 280 0.840 2.351 8.952 56.572 -99.200 -91.000 PHE 297 1.000 -17.345 14.328 66.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7oA1 GLY 11 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 1d7oA1 GLY 11 HA3 0.01 -0.04 0.12 -0.51 4.01 3.59 1d7oA1 LEU 12 H 0.01 0.24 -0.04 -0.55 8.37 8.03 1d7oA1 LEU 12 HA 0.02 0.22 0.77 -0.75 4.35 4.61 1d7oA1 LEU 12 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 1d7oA1 LEU 12 HB3 0.02 -0.05 0.21 -0.04 1.64 1.77 1d7oA1 LEU 12 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 1d7oA1 LEU 12 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1d7oA1 LEU 12 HD23 0.03 0.04 0.01 -0.04 0.89 0.94 1d7oA1 PRO 13 HA 0.02 0.06 0.66 -0.51 4.44 4.68 1d7oA1 PRO 13 HB2 0.01 0.07 -0.17 -0.04 2.28 2.15 1d7oA1 PRO 13 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1d7oA1 PRO 13 HG2 0.01 0.01 0.00 -0.04 2.03 2.02 1d7oA1 PRO 13 HG3 0.01 0.04 -0.04 -0.04 2.03 2.00 1d7oA1 PRO 13 HD2 0.02 0.12 0.09 -0.04 3.68 3.87 1d7oA1 PRO 13 HD3 0.01 0.15 -0.44 -0.04 3.65 3.34 1d7oA1 ILE 14 H 0.03 0.15 0.10 -0.55 8.25 7.98 1d7oA1 ILE 14 HA 0.04 0.09 0.65 -0.75 4.18 4.20 1d7oA1 ILE 14 HB 0.04 -0.03 0.20 -0.04 1.89 2.06 1d7oA1 ILE 14 HG12 0.18 0.03 -0.03 -0.04 1.49 1.63 1d7oA1 ILE 14 HG13 0.09 0.01 -0.02 -0.04 1.21 1.25 1d7oA1 ILE 14 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1d7oA1 ILE 14 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.89 1d7oA1 ASP 15 H 0.01 0.27 0.05 -0.55 8.40 8.18 1d7oA1 ASP 15 HA 0.00 0.19 0.72 -0.75 4.63 4.79 1d7oA1 ASP 15 HB2 0.01 0.03 -0.01 -0.04 2.71 2.69 1d7oA1 ASP 15 HB3 -0.00 0.02 0.19 -0.04 2.70 2.87 1d7oA1 LEU 16 H -0.01 0.76 0.25 -0.55 8.37 8.82 1d7oA1 LEU 16 HA -0.02 0.22 0.75 -0.75 4.35 4.55 1d7oA1 LEU 16 HB2 -0.02 -0.01 -0.31 -0.04 1.64 1.26 1d7oA1 LEU 16 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.49 1d7oA1 LEU 16 HG -0.02 0.02 -0.31 -0.04 1.64 1.29 1d7oA1 LEU 16 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.74 1d7oA1 LEU 16 HD23 -0.03 0.07 -0.23 -0.04 0.89 0.65 1d7oA1 ARG 17 H -0.01 0.05 -0.07 -0.55 8.46 7.87 1d7oA1 ARG 17 HA -0.01 0.25 0.47 -0.75 4.34 4.30 1d7oA1 ARG 17 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 1d7oA1 ARG 17 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.73 1d7oA1 ARG 17 HG2 -0.00 0.03 0.12 -0.04 1.67 1.78 1d7oA1 ARG 17 HG3 -0.00 0.07 0.14 -0.04 1.67 1.83 1d7oA1 ARG 17 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1d7oA1 ARG 17 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1d7oA1 GLY 18 H -0.00 0.20 0.24 -0.55 8.43 8.33 1d7oA1 GLY 18 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1d7oA1 GLY 18 HA3 0.00 0.11 0.60 -0.51 4.01 4.21 1d7oA1 LYS 19 H -0.01 0.49 -0.18 -0.55 8.42 8.15 1d7oA1 LYS 19 HA -0.01 0.17 0.84 -0.75 4.32 4.57 1d7oA1 LYS 19 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 1d7oA1 LYS 19 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.65 1d7oA1 LYS 19 HG2 -0.02 0.05 -0.41 -0.04 1.46 1.04 1d7oA1 LYS 19 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1d7oA1 LYS 19 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 1d7oA1 LYS 19 HD3 -0.01 0.05 -0.23 -0.04 1.68 1.44 1d7oA1 LYS 19 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.86 1d7oA1 LYS 19 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1d7oA1 ARG 20 H -0.02 0.17 0.25 -0.55 8.46 8.30 1d7oA1 ARG 20 HA -0.07 0.18 1.06 -0.75 4.34 4.77 1d7oA1 ARG 20 HB2 -0.05 0.06 -0.04 -0.04 1.90 1.82 1d7oA1 ARG 20 HB3 -0.04 -0.02 0.21 -0.04 1.80 1.91 1d7oA1 ARG 20 HG2 -0.11 -0.06 -0.16 -0.04 1.67 1.29 1d7oA1 ARG 20 HG3 -0.20 -0.01 0.03 -0.04 1.67 1.45 1d7oA1 ARG 20 HD2 -0.05 0.37 0.10 -0.04 3.22 3.60 1d7oA1 ARG 20 HD3 -0.52 -0.09 -0.06 -0.04 3.22 2.51 1d7oA1 ALA 21 H -0.08 0.71 0.38 -0.55 8.40 8.87 1d7oA1 ALA 21 HA -0.04 0.24 1.17 -0.75 4.34 4.96 1d7oA1 ALA 21 HB3 -0.07 -0.01 -0.07 -0.04 1.41 1.22 1d7oA1 PHE 22 H 0.00 0.76 0.39 -0.55 8.34 8.94 1d7oA1 PHE 22 HA -0.13 0.19 0.99 -0.75 4.62 4.92 1d7oA1 PHE 22 HB2 -0.30 0.05 -0.03 -0.04 3.15 2.83 1d7oA1 PHE 22 HB3 -0.45 -0.02 0.19 -0.04 3.06 2.74 1d7oA1 PHE 22 HD2 -0.26 -0.01 -0.18 -0.04 7.28 6.79 1d7oA1 PHE 22 HE2 -0.18 -0.03 -0.21 -0.04 7.38 6.92 1d7oA1 PHE 22 HZ 0.08 -0.02 -0.19 -0.04 7.32 7.15 1d7oA1 ILE 23 H -0.48 0.88 0.31 -0.55 8.25 8.41 1d7oA1 ILE 23 HA -0.16 0.23 1.18 -0.75 4.18 4.67 1d7oA1 ILE 23 HB -0.21 -0.02 0.11 -0.04 1.89 1.74 1d7oA1 ILE 23 HG12 -0.11 -0.04 -0.16 -0.04 1.49 1.14 1d7oA1 ILE 23 HG13 -0.11 0.04 -0.31 -0.04 1.21 0.79 1d7oA1 ILE 23 HG23 -0.11 -0.02 -0.31 -0.04 0.93 0.45 1d7oA1 ILE 23 HD13 -0.14 0.03 -0.14 -0.04 0.88 0.59 1d7oA1 ALA 24 H -0.08 0.80 0.31 -0.55 8.40 8.89 1d7oA1 ALA 24 HA -0.14 0.03 0.84 -0.75 4.34 4.32 1d7oA1 ALA 24 HB3 0.11 0.00 0.09 -0.04 1.41 1.57 1d7oA1 GLY 25 H -0.09 0.50 0.32 -0.55 8.43 8.62 1d7oA1 GLY 25 HA2 -0.09 -0.08 0.30 -0.51 4.01 3.63 1d7oA1 GLY 25 HA3 -0.12 0.29 0.87 -0.51 4.01 4.54 1d7oA1 ILE 26 H -0.14 0.41 0.21 -0.55 8.25 8.18 1d7oA1 ILE 26 HA -0.08 0.05 0.97 -0.75 4.18 4.36 1d7oA1 ILE 26 HB -0.21 0.06 0.04 -0.04 1.89 1.74 1d7oA1 ILE 26 HG12 0.01 -0.21 -0.35 -0.04 1.49 0.90 1d7oA1 ILE 26 HG13 -0.10 0.03 -0.38 -0.04 1.21 0.72 1d7oA1 ILE 26 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.69 1d7oA1 ILE 26 HD13 -0.08 0.06 -0.22 -0.04 0.88 0.60 1d7oA1 ALA 27 H -0.13 0.01 0.21 -0.55 8.40 7.94 1d7oA1 ALA 27 HA -0.38 0.24 0.89 -0.75 4.34 4.33 1d7oA1 ALA 27 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1d7oA1 ASP 28 H -0.13 0.07 0.24 -0.55 8.40 8.04 1d7oA1 ASP 28 HA -0.12 0.20 0.37 -0.75 4.63 4.33 1d7oA1 ASP 28 HB2 -0.07 -0.02 0.17 -0.04 2.71 2.75 1d7oA1 ASP 28 HB3 0.06 0.27 -0.03 -0.04 2.70 2.96 1d7oA1 ASP 29 H -0.71 0.23 0.09 -0.55 8.40 7.47 1d7oA1 ASP 29 HA -1.32 0.19 0.85 -0.75 4.63 3.60 1d7oA1 ASP 29 HB2 -1.62 0.09 0.16 -0.04 2.71 1.29 1d7oA1 ASP 29 HB3 -2.39 0.05 0.01 -0.04 2.70 0.33 1d7oA1 ASN 30 H -0.23 -0.00 -0.23 -0.55 8.53 7.52 1d7oA1 ASN 30 HA -0.15 0.33 1.04 -0.75 4.76 5.23 1d7oA1 ASN 30 HB2 -0.09 -0.04 -0.03 -0.04 2.88 2.68 1d7oA1 ASN 30 HB3 -0.09 0.04 0.12 -0.04 2.79 2.82 1d7oA1 ASN 30 HD21 -0.05 0.06 -0.02 -0.04 7.03 6.98 1d7oA1 ASN 30 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.61 1d7oA1 GLY 31 H -0.05 0.02 -0.16 -0.55 8.43 7.69 1d7oA1 GLY 31 HA2 -0.16 0.29 0.85 -0.51 4.01 4.47 1d7oA1 GLY 31 HA3 -0.05 -0.00 0.37 -0.51 4.01 3.82 1d7oA1 TYR 32 H -0.01 0.21 0.16 -0.55 8.29 8.11 1d7oA1 TYR 32 HA 0.04 0.11 0.51 -0.75 4.56 4.47 1d7oA1 TYR 32 HB2 0.01 0.03 0.11 -0.04 3.06 3.16 1d7oA1 TYR 32 HB3 0.01 0.06 -0.04 -0.04 2.98 2.98 1d7oA1 TYR 32 HD2 0.02 -0.00 0.04 -0.04 7.15 7.17 1d7oA1 TYR 32 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 1d7oA1 GLY 33 H 0.10 0.09 -0.08 -0.55 8.43 7.99 1d7oA1 GLY 33 HA2 0.03 0.12 0.25 -0.51 4.01 3.90 1d7oA1 GLY 33 HA3 0.03 0.18 0.17 -0.51 4.01 3.87 1d7oA1 TRP 34 H 0.23 0.03 -0.30 -0.55 7.97 7.37 1d7oA1 TRP 34 HA -0.06 0.10 0.33 -0.75 4.62 4.23 1d7oA1 TRP 34 HB2 -0.11 0.08 0.17 -0.04 3.23 3.33 1d7oA1 TRP 34 HB3 -0.06 0.09 -0.04 -0.04 3.23 3.18 1d7oA1 TRP 34 HD1 -0.03 -0.01 -0.20 -0.04 7.22 6.93 1d7oA1 TRP 34 HE1 -0.01 0.42 0.00 -0.04 10.20 10.56 1d7oA1 TRP 34 HE3 -0.09 -0.02 -0.13 -0.04 7.59 7.30 1d7oA1 TRP 34 HZ2 0.02 0.10 -0.37 -0.04 7.44 7.15 1d7oA1 TRP 34 HZ3 0.17 -0.01 -0.20 -0.04 7.13 7.06 1d7oA1 TRP 34 HH2 0.06 0.03 -0.16 -0.04 7.19 7.08 1d7oA1 ALA 35 H 0.21 0.21 -0.34 -0.55 8.40 7.94 1d7oA1 ALA 35 HA 0.08 0.09 0.34 -0.75 4.34 4.10 1d7oA1 ALA 35 HB3 0.17 0.01 -0.05 -0.04 1.41 1.50 1d7oA1 VAL 36 H 0.04 0.51 -0.20 -0.55 8.24 8.04 1d7oA1 VAL 36 HA -0.01 0.02 0.41 -0.75 4.13 3.79 1d7oA1 VAL 36 HB -0.02 0.08 0.02 -0.04 2.12 2.16 1d7oA1 VAL 36 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.71 1d7oA1 VAL 36 HG23 0.02 0.04 -0.10 -0.04 0.95 0.86 1d7oA1 ALA 37 H -0.13 0.47 -0.25 -0.55 8.40 7.95 1d7oA1 ALA 37 HA -0.15 0.03 0.26 -0.75 4.34 3.72 1d7oA1 ALA 37 HB3 -0.33 0.03 0.01 -0.04 1.41 1.07 1d7oA1 LYS 38 H -0.30 0.54 -0.18 -0.55 8.42 7.93 1d7oA1 LYS 38 HA -0.22 0.04 0.33 -0.75 4.32 3.71 1d7oA1 LYS 38 HB2 -0.11 0.01 0.13 -0.04 1.87 1.86 1d7oA1 LYS 38 HB3 -0.06 -0.02 -0.06 -0.04 1.79 1.62 1d7oA1 LYS 38 HG2 -0.22 -0.01 -0.01 -0.04 1.46 1.18 1d7oA1 LYS 38 HG3 -0.67 0.01 -0.01 -0.04 1.46 0.75 1d7oA1 LYS 38 HD2 0.38 0.49 0.10 -0.04 1.69 2.62 1d7oA1 LYS 38 HD3 0.19 -0.19 -0.04 -0.04 1.68 1.60 1d7oA1 LYS 38 HE2 0.04 -0.12 -0.07 -0.04 2.99 2.80 1d7oA1 LYS 38 HE3 0.06 0.09 -0.22 -0.04 2.99 2.88 1d7oA1 SER 39 H -0.07 0.49 -0.26 -0.55 8.46 8.08 1d7oA1 SER 39 HA -0.02 -0.00 0.39 -0.75 4.49 4.10 1d7oA1 SER 39 HB2 -0.02 0.11 0.12 -0.04 3.95 4.12 1d7oA1 SER 39 HB3 -0.00 0.01 -0.13 -0.04 3.93 3.76 1d7oA1 LEU 40 H -0.07 0.67 -0.09 -0.55 8.37 8.34 1d7oA1 LEU 40 HA -0.04 0.06 0.42 -0.75 4.35 4.04 1d7oA1 LEU 40 HB2 -0.08 0.05 -0.05 -0.04 1.64 1.52 1d7oA1 LEU 40 HB3 -0.06 -0.02 -0.08 -0.04 1.64 1.44 1d7oA1 LEU 40 HG -0.06 0.31 -0.06 -0.04 1.64 1.79 1d7oA1 LEU 40 HD13 -0.06 -0.03 -0.21 -0.04 0.93 0.58 1d7oA1 LEU 40 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1d7oA1 ALA 41 H -0.09 0.61 -0.26 -0.55 8.40 8.10 1d7oA1 ALA 41 HA -0.06 0.20 0.46 -0.75 4.34 4.19 1d7oA1 ALA 41 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1d7oA1 ALA 42 H -0.04 0.56 -0.12 -0.55 8.40 8.25 1d7oA1 ALA 42 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 1d7oA1 ALA 42 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.48 1d7oA1 ALA 43 H -0.02 0.42 -0.28 -0.55 8.40 7.98 1d7oA1 ALA 43 HA -0.00 0.06 0.52 -0.75 4.34 4.17 1d7oA1 ALA 43 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1d7oA1 GLY 44 H -0.02 0.35 -0.66 -0.55 8.43 7.56 1d7oA1 GLY 44 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1d7oA1 GLY 44 HA3 -0.01 -0.00 0.71 -0.51 4.01 4.20 1d7oA1 ALA 45 H -0.03 0.46 -0.00 -0.55 8.40 8.27 1d7oA1 ALA 45 HA -0.03 0.28 0.60 -0.75 4.34 4.44 1d7oA1 ALA 45 HB3 -0.05 -0.04 -0.13 -0.04 1.41 1.15 1d7oA1 GLU 46 H -0.05 0.65 0.42 -0.55 8.60 9.08 1d7oA1 GLU 46 HA -0.04 0.06 0.66 -0.75 4.29 4.21 1d7oA1 GLU 46 HB2 -0.04 0.07 0.15 -0.04 2.09 2.23 1d7oA1 GLU 46 HB3 -0.09 -0.07 0.22 -0.04 1.99 2.00 1d7oA1 GLU 46 HG2 -0.13 -0.05 -0.08 -0.04 2.34 2.04 1d7oA1 GLU 46 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 1d7oA1 ILE 47 H -0.06 0.20 0.23 -0.55 8.25 8.06 1d7oA1 ILE 47 HA -0.09 0.23 1.06 -0.75 4.18 4.63 1d7oA1 ILE 47 HB -0.08 0.11 0.31 -0.04 1.89 2.19 1d7oA1 ILE 47 HG12 -0.08 0.17 -0.07 -0.04 1.49 1.47 1d7oA1 ILE 47 HG13 -0.13 -0.02 -0.05 -0.04 1.21 0.97 1d7oA1 ILE 47 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.50 1d7oA1 ILE 47 HD13 -0.10 -0.02 -0.31 -0.04 0.88 0.41 1d7oA1 LEU 48 H -0.10 0.70 0.43 -0.55 8.37 8.86 1d7oA1 LEU 48 HA 0.07 0.11 0.94 -0.75 4.35 4.72 1d7oA1 LEU 48 HB2 0.13 -0.05 0.14 -0.04 1.64 1.82 1d7oA1 LEU 48 HB3 0.36 0.02 0.01 -0.04 1.64 2.00 1d7oA1 LEU 48 HG -0.18 0.05 -0.13 -0.04 1.64 1.34 1d7oA1 LEU 48 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.68 1d7oA1 LEU 48 HD23 -0.40 0.01 -0.22 -0.04 0.89 0.24 1d7oA1 VAL 49 H 0.11 0.76 0.39 -0.55 8.24 8.94 1d7oA1 VAL 49 HA -0.36 0.23 1.19 -0.75 4.13 4.43 1d7oA1 VAL 49 HB 0.08 0.01 0.08 -0.04 2.12 2.25 1d7oA1 VAL 49 HG13 -0.09 -0.04 -0.27 -0.04 0.97 0.53 1d7oA1 VAL 49 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.62 1d7oA1 GLY 50 H -0.39 0.67 0.30 -0.55 8.43 8.47 1d7oA1 GLY 50 HA2 0.19 0.37 0.83 -0.51 4.01 4.90 1d7oA1 GLY 50 HA3 -0.01 -0.06 0.29 -0.51 4.01 3.73 1d7oA1 THR 51 H 0.15 0.78 0.21 -0.55 8.28 8.87 1d7oA1 THR 51 HA -0.02 0.10 1.00 -0.75 4.39 4.72 1d7oA1 THR 51 HB 0.09 0.00 -0.04 -0.04 4.32 4.34 1d7oA1 THR 51 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1d7oA1 TRP 52 H 0.22 0.11 0.09 -0.55 7.97 7.84 1d7oA1 TRP 52 HA -0.00 0.47 0.61 -0.75 4.62 4.94 1d7oA1 TRP 52 HB2 -0.03 0.02 0.14 -0.04 3.23 3.31 1d7oA1 TRP 52 HB3 -0.05 -0.08 0.11 -0.04 3.23 3.17 1d7oA1 TRP 52 HD1 0.03 0.23 0.33 -0.04 7.22 7.77 1d7oA1 TRP 52 HE1 0.11 -0.03 0.05 -0.04 10.20 10.29 1d7oA1 TRP 52 HE3 -0.03 -0.01 -0.02 -0.04 7.59 7.49 1d7oA1 TRP 52 HZ2 0.06 0.00 -0.01 -0.04 7.44 7.46 1d7oA1 TRP 52 HZ3 -0.01 0.02 -0.02 -0.04 7.13 7.08 1d7oA1 TRP 52 HH2 0.02 0.01 -0.01 -0.04 7.19 7.16 1d7oA1 VAL 53 H -0.06 0.33 0.22 -0.55 8.24 8.19 1d7oA1 VAL 53 HA -0.28 0.09 0.33 -0.75 4.13 3.51 1d7oA1 VAL 53 HB -1.30 -0.03 0.04 -0.04 2.12 0.79 1d7oA1 VAL 53 HG13 -0.95 0.00 -0.28 -0.04 0.97 -0.29 1d7oA1 VAL 53 HG23 -0.60 0.03 -0.12 -0.04 0.95 0.22 1d7oA1 PRO 54 HA -0.49 0.05 0.39 -0.51 4.44 3.88 1d7oA1 PRO 54 HB2 -0.90 0.04 -0.08 -0.04 2.28 1.30 1d7oA1 PRO 54 HB3 -0.52 0.03 0.09 -0.04 2.02 1.58 1d7oA1 PRO 54 HG2 -1.82 0.04 0.01 -0.04 2.03 0.22 1d7oA1 PRO 54 HG3 -0.75 0.03 0.04 -0.04 2.03 1.31 1d7oA1 PRO 54 HD2 -2.40 0.05 -0.18 -0.04 3.68 1.11 1d7oA1 PRO 54 HD3 -1.29 0.09 0.08 -0.04 3.65 2.49 1d7oA1 ALA 55 H -0.30 0.56 -0.45 -0.55 8.40 7.66 1d7oA1 ALA 55 HA -0.06 0.17 0.98 -0.75 4.34 4.69 1d7oA1 ALA 55 HB3 0.09 0.01 0.06 -0.04 1.41 1.52 1d7oA1 LEU 56 H -0.12 0.44 -0.12 -0.55 8.37 8.02 1d7oA1 LEU 56 HA 0.13 -0.00 0.28 -0.75 4.35 4.00 1d7oA1 LEU 56 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 1d7oA1 LEU 56 HB3 -0.06 0.06 0.09 -0.04 1.64 1.68 1d7oA1 LEU 56 HG 0.07 -0.03 -0.26 -0.04 1.64 1.38 1d7oA1 LEU 56 HD13 0.15 -0.00 -0.10 -0.04 0.93 0.94 1d7oA1 LEU 56 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 1d7oA1 ASN 57 H -0.04 0.18 -0.22 -0.55 8.53 7.90 1d7oA1 ASN 57 HA 0.03 0.14 0.56 -0.75 4.76 4.73 1d7oA1 ASN 57 HB2 -0.03 0.00 0.07 -0.04 2.88 2.88 1d7oA1 ASN 57 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 1d7oA1 ASN 57 HD21 -0.04 0.10 -0.03 -0.04 7.03 7.02 1d7oA1 ASN 57 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.61 1d7oA1 ILE 58 H 0.03 0.17 -0.07 -0.55 8.25 7.83 1d7oA1 ILE 58 HA 0.00 0.05 0.41 -0.75 4.18 3.89 1d7oA1 ILE 58 HB 0.02 -0.00 0.13 -0.04 1.89 1.99 1d7oA1 ILE 58 HG12 0.04 -0.00 0.01 -0.04 1.49 1.50 1d7oA1 ILE 58 HG13 0.06 -0.01 -0.10 -0.04 1.21 1.11 1d7oA1 ILE 58 HG23 0.10 0.04 0.05 -0.04 0.93 1.08 1d7oA1 ILE 58 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.88 1d7oA1 PHE 59 H 0.22 0.43 -0.28 -0.55 8.34 8.16 1d7oA1 PHE 59 HA 0.22 0.01 0.39 -0.75 4.62 4.48 1d7oA1 PHE 59 HB2 0.11 0.11 0.06 -0.04 3.15 3.39 1d7oA1 PHE 59 HB3 0.09 0.08 0.08 -0.04 3.06 3.27 1d7oA1 PHE 59 HD2 0.13 0.04 -0.26 -0.04 7.28 7.14 1d7oA1 PHE 59 HE2 0.04 -0.02 -0.24 -0.04 7.38 7.12 1d7oA1 PHE 59 HZ 0.31 0.03 -0.20 -0.04 7.32 7.41 1d7oA1 GLU 60 H 0.16 0.64 0.04 -0.55 8.60 8.89 1d7oA1 GLU 60 HA -0.17 0.01 0.37 -0.75 4.29 3.75 1d7oA1 GLU 60 HB2 0.04 0.09 0.14 -0.04 2.09 2.31 1d7oA1 GLU 60 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 1d7oA1 GLU 60 HG2 0.12 -0.05 0.02 -0.04 2.34 2.40 1d7oA1 GLU 60 HG3 0.19 0.07 0.07 -0.04 2.34 2.63 1d7oA1 THR 61 H -0.03 0.53 -0.26 -0.55 8.28 7.96 1d7oA1 THR 61 HA -0.07 0.05 0.43 -0.75 4.39 4.05 1d7oA1 THR 61 HB -0.05 0.06 0.16 -0.04 4.32 4.45 1d7oA1 THR 61 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.89 1d7oA1 SER 62 H -0.15 0.68 -0.03 -0.55 8.46 8.41 1d7oA1 SER 62 HA -0.30 0.02 0.48 -0.75 4.49 3.93 1d7oA1 SER 62 HB2 -0.74 0.04 0.08 -0.04 3.95 3.29 1d7oA1 SER 62 HB3 -0.75 -0.10 0.05 -0.04 3.93 3.08 1d7oA1 LEU 63 H -0.31 0.65 -0.18 -0.55 8.37 7.98 1d7oA1 LEU 63 HA -0.09 -0.12 0.36 -0.75 4.35 3.75 1d7oA1 LEU 63 HB2 -0.39 0.05 0.05 -0.04 1.64 1.31 1d7oA1 LEU 63 HB3 -0.20 0.17 0.14 -0.04 1.64 1.71 1d7oA1 LEU 63 HG 0.01 0.06 -0.12 -0.04 1.64 1.54 1d7oA1 LEU 63 HD13 0.30 -0.03 -0.06 -0.04 0.93 1.10 1d7oA1 LEU 63 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 1d7oA1 ARG 64 H -0.13 0.58 -0.15 -0.55 8.46 8.20 1d7oA1 ARG 64 HA -0.05 0.04 0.39 -0.75 4.34 3.98 1d7oA1 ARG 64 HB2 -0.05 0.04 0.14 -0.04 1.90 1.99 1d7oA1 ARG 64 HB3 -0.07 0.05 0.17 -0.04 1.80 1.91 1d7oA1 ARG 64 HG2 -0.04 -0.00 -0.19 -0.04 1.67 1.39 1d7oA1 ARG 64 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.64 1d7oA1 ARG 64 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.15 1d7oA1 ARG 64 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1d7oA1 ARG 65 H -0.13 0.53 -0.09 -0.55 8.46 8.22 1d7oA1 ARG 65 HA -0.07 0.08 0.52 -0.75 4.34 4.12 1d7oA1 ARG 65 HB2 -0.15 -0.01 0.15 -0.04 1.90 1.85 1d7oA1 ARG 65 HB3 -0.10 -0.04 0.13 -0.04 1.80 1.75 1d7oA1 ARG 65 HG2 -0.06 -0.01 0.05 -0.04 1.67 1.60 1d7oA1 ARG 65 HG3 -0.08 0.10 0.07 -0.04 1.67 1.72 1d7oA1 ARG 65 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1d7oA1 ARG 65 HD3 -0.09 -0.03 -0.04 -0.04 3.22 3.01 1d7oA1 GLY 66 H -0.11 0.37 -0.68 -0.55 8.43 7.47 1d7oA1 GLY 66 HA2 -0.04 0.06 0.29 -0.51 4.01 3.82 1d7oA1 GLY 66 HA3 -0.05 0.09 0.47 -0.51 4.01 4.01 1d7oA1 LYS 67 H -0.28 0.59 -0.06 -0.55 8.42 8.12 1d7oA1 LYS 67 HA -0.17 0.13 0.44 -0.75 4.32 3.96 1d7oA1 LYS 67 HB2 -0.64 -0.02 0.09 -0.04 1.87 1.27 1d7oA1 LYS 67 HB3 -0.37 -0.07 0.06 -0.04 1.79 1.37 1d7oA1 LYS 67 HG2 -0.15 0.02 -0.01 -0.04 1.46 1.28 1d7oA1 LYS 67 HG3 -0.20 0.05 -0.04 -0.04 1.46 1.23 1d7oA1 LYS 67 HD2 -0.16 -0.04 0.02 -0.04 1.69 1.47 1d7oA1 LYS 67 HD3 -0.13 0.02 0.01 -0.04 1.68 1.54 1d7oA1 LYS 67 HE2 -0.22 0.06 0.05 -0.04 2.99 2.84 1d7oA1 LYS 67 HE3 -0.36 -0.06 0.08 -0.04 2.99 2.60 1d7oA1 PHE 68 H -0.22 0.22 -0.32 -0.55 8.34 7.46 1d7oA1 PHE 68 HA -0.12 0.18 0.82 -0.75 4.62 4.74 1d7oA1 PHE 68 HB2 0.05 0.11 -0.10 -0.04 3.15 3.16 1d7oA1 PHE 68 HB3 -0.23 -0.03 0.03 -0.04 3.06 2.80 1d7oA1 PHE 68 HD2 -0.19 0.08 -0.15 -0.04 7.28 6.98 1d7oA1 PHE 68 HE2 -0.32 0.06 -0.06 -0.04 7.38 7.03 1d7oA1 PHE 68 HZ 0.02 0.05 -0.02 -0.04 7.32 7.33 1d7oA1 ASP 69 H 0.04 0.49 -0.44 -0.55 8.40 7.95 1d7oA1 ASP 69 HA 0.15 0.07 0.36 -0.75 4.63 4.45 1d7oA1 ASP 69 HB2 0.03 0.11 0.11 -0.04 2.71 2.92 1d7oA1 ASP 69 HB3 0.05 0.01 -0.02 -0.04 2.70 2.70 1d7oA1 GLN 70 H 0.06 0.17 -0.19 -0.55 8.47 7.96 1d7oA1 GLN 70 HA 0.06 0.13 0.47 -0.75 4.36 4.27 1d7oA1 GLN 70 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 1d7oA1 GLN 70 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 1d7oA1 GLN 70 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 1d7oA1 GLN 70 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1d7oA1 GLN 70 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1d7oA1 GLN 70 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1d7oA1 SER 71 H 0.12 0.10 -0.35 -0.55 8.46 7.78 1d7oA1 SER 71 HA 0.16 0.08 0.47 -0.75 4.49 4.45 1d7oA1 SER 71 HB2 0.01 0.11 0.07 -0.04 3.95 4.09 1d7oA1 SER 71 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 1d7oA1 ARG 72 H 0.25 0.35 -0.44 -0.55 8.46 8.06 1d7oA1 ARG 72 HA 0.27 0.09 0.69 -0.75 4.34 4.64 1d7oA1 ARG 72 HB2 0.17 0.14 0.05 -0.04 1.90 2.22 1d7oA1 ARG 72 HB3 0.13 -0.13 0.15 -0.04 1.80 1.91 1d7oA1 ARG 72 HG2 0.41 -0.04 -0.10 -0.04 1.67 1.90 1d7oA1 ARG 72 HG3 0.54 0.15 -0.17 -0.04 1.67 2.16 1d7oA1 ARG 72 HD2 0.33 -0.11 -0.19 -0.04 3.22 3.21 1d7oA1 ARG 72 HD3 0.20 -0.06 -0.19 -0.04 3.22 3.12 1d7oA1 VAL 73 H 0.13 0.25 -0.31 -0.55 8.24 7.76 1d7oA1 VAL 73 HA 0.06 0.13 0.46 -0.75 4.13 4.02 1d7oA1 VAL 73 HB 0.07 -0.03 0.09 -0.04 2.12 2.20 1d7oA1 VAL 73 HG13 0.04 0.06 -0.13 -0.04 0.97 0.90 1d7oA1 VAL 73 HG23 0.06 0.00 0.07 -0.04 0.95 1.04 1d7oA1 LEU 74 H 0.03 0.95 0.27 -0.55 8.37 9.07 1d7oA1 LEU 74 HA 0.02 0.13 0.62 -0.75 4.35 4.36 1d7oA1 LEU 74 HB2 0.01 -0.05 -0.03 -0.04 1.64 1.53 1d7oA1 LEU 74 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1d7oA1 LEU 74 HG 0.01 0.14 -0.12 -0.04 1.64 1.62 1d7oA1 LEU 74 HD13 -0.02 -0.02 -0.27 -0.04 0.93 0.58 1d7oA1 LEU 74 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.71 1d7oA1 PRO 75 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1d7oA1 PRO 75 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1d7oA1 PRO 75 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1d7oA1 PRO 75 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 1d7oA1 PRO 75 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1d7oA1 PRO 75 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 1d7oA1 PRO 75 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1d7oA1 ASP 76 H 0.01 0.12 -0.22 -0.55 8.40 7.77 1d7oA1 ASP 76 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1d7oA1 ASP 76 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 1d7oA1 ASP 76 HB3 0.01 -0.05 -0.08 -0.04 2.70 2.54 1d7oA1 GLY 77 H 0.02 0.67 -0.69 -0.55 8.43 7.88 1d7oA1 GLY 77 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1d7oA1 GLY 77 HA3 0.02 0.09 0.71 -0.51 4.01 4.32 1d7oA1 SER 78 H 0.01 -0.01 -0.53 -0.55 8.46 7.39 1d7oA1 SER 78 HA 0.02 0.10 0.47 -0.75 4.49 4.33 1d7oA1 SER 78 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1d7oA1 SER 78 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 1d7oA1 LEU 79 H 0.02 0.11 0.13 -0.55 8.37 8.08 1d7oA1 LEU 79 HA 0.04 0.31 0.87 -0.75 4.35 4.82 1d7oA1 LEU 79 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 1d7oA1 LEU 79 HB3 0.07 0.03 -0.04 -0.04 1.64 1.66 1d7oA1 LEU 79 HG 0.04 -0.04 -0.02 -0.04 1.64 1.57 1d7oA1 LEU 79 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1d7oA1 LEU 79 HD23 0.05 0.02 -0.30 -0.04 0.89 0.63 1d7oA1 MET 80 H 0.03 0.69 0.27 -0.55 8.47 8.91 1d7oA1 MET 80 HA -0.03 0.05 0.39 -0.75 4.52 4.18 1d7oA1 MET 80 HB2 -0.10 0.04 0.05 -0.04 2.15 2.09 1d7oA1 MET 80 HB3 -0.07 -0.07 0.11 -0.04 2.03 1.96 1d7oA1 MET 80 HG2 -0.15 -0.09 -0.67 -0.04 2.63 1.68 1d7oA1 MET 80 HG3 -0.13 0.06 -0.12 -0.04 2.56 2.33 1d7oA1 MET 80 HE3 -1.16 -0.01 -0.14 -0.04 2.10 0.75 1d7oA1 GLU 81 H -0.03 0.19 0.17 -0.55 8.60 8.38 1d7oA1 GLU 81 HA 0.01 0.19 0.97 -0.75 4.29 4.71 1d7oA1 ILE 82 H 0.03 0.22 0.04 -0.55 8.25 7.99 1d7oA1 ILE 82 HA -0.02 0.13 0.71 -0.75 4.18 4.25 1d7oA1 ILE 82 HB 0.08 0.00 0.07 -0.04 1.89 2.01 1d7oA1 ILE 82 HG12 -0.08 0.03 -0.19 -0.04 1.49 1.21 1d7oA1 ILE 82 HG13 -0.03 0.02 -0.30 -0.04 1.21 0.86 1d7oA1 ILE 82 HG23 0.11 -0.02 -0.24 -0.04 0.93 0.73 1d7oA1 ILE 82 HD13 0.18 -0.02 -0.15 -0.04 0.88 0.85 1d7oA1 LYS 83 H 0.00 0.47 0.23 -0.55 8.42 8.57 1d7oA1 LYS 83 HA 0.07 0.03 0.42 -0.75 4.32 4.09 1d7oA1 LYS 83 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 1d7oA1 LYS 83 HB3 -0.02 0.05 0.02 -0.04 1.79 1.81 1d7oA1 LYS 83 HG2 0.09 0.02 -0.03 -0.04 1.46 1.50 1d7oA1 LYS 83 HG3 0.22 0.00 0.02 -0.04 1.46 1.66 1d7oA1 LYS 83 HD2 0.08 -0.02 0.03 -0.04 1.69 1.73 1d7oA1 LYS 83 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 1d7oA1 LYS 83 HE2 0.21 0.04 0.01 -0.04 2.99 3.20 1d7oA1 LYS 83 HE3 0.19 -0.00 0.02 -0.04 2.99 3.16 1d7oA1 LYS 84 H 0.09 0.20 -0.02 -0.55 8.42 8.14 1d7oA1 LYS 84 HA 0.07 0.09 0.50 -0.75 4.32 4.22 1d7oA1 LYS 84 HB2 0.21 0.20 -0.19 -0.04 1.87 2.05 1d7oA1 LYS 84 HB3 0.31 -0.07 -0.11 -0.04 1.79 1.88 1d7oA1 LYS 84 HG2 -0.69 -0.03 -0.38 -0.04 1.46 0.32 1d7oA1 LYS 84 HG3 -0.13 -0.06 0.07 -0.04 1.46 1.30 1d7oA1 LYS 84 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 1d7oA1 LYS 84 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 1d7oA1 LYS 84 HE2 -0.54 0.00 -0.06 -0.04 2.99 2.35 1d7oA1 LYS 84 HE3 -0.15 -0.01 0.01 -0.04 2.99 2.80 1d7oA1 VAL 85 H 0.03 0.22 0.13 -0.55 8.24 8.06 1d7oA1 VAL 85 HA 0.17 0.14 0.93 -0.75 4.13 4.61 1d7oA1 VAL 85 HB 0.13 0.01 0.11 -0.04 2.12 2.33 1d7oA1 VAL 85 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.94 1d7oA1 VAL 85 HG23 0.29 -0.01 -0.13 -0.04 0.95 1.07 1d7oA1 TYR 86 H 0.35 0.96 0.43 -0.55 8.29 9.47 1d7oA1 TYR 86 HA 0.19 0.23 0.99 -0.75 4.56 5.22 1d7oA1 TYR 86 HB2 0.39 -0.06 0.11 -0.04 3.06 3.45 1d7oA1 TYR 86 HB3 0.30 0.11 -0.02 -0.04 2.98 3.33 1d7oA1 TYR 86 HD2 0.25 0.06 -0.08 -0.04 7.15 7.34 1d7oA1 TYR 86 HE2 0.26 -0.01 -0.18 -0.04 6.85 6.88 1d7oA1 PRO 87 HA 0.17 0.14 0.51 -0.51 4.44 4.76 1d7oA1 PRO 87 HB2 0.25 -0.07 -0.05 -0.04 2.28 2.38 1d7oA1 PRO 87 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 1d7oA1 PRO 87 HG2 0.33 0.14 0.02 -0.04 2.03 2.47 1d7oA1 PRO 87 HG3 0.22 -0.00 0.10 -0.04 2.03 2.31 1d7oA1 PRO 87 HD2 0.23 0.14 0.26 -0.04 3.68 4.27 1d7oA1 PRO 87 HD3 0.15 0.15 0.14 -0.04 3.65 4.05 1d7oA1 LEU 88 H 0.22 0.41 0.33 -0.55 8.37 8.78 1d7oA1 LEU 88 HA 0.43 0.27 0.61 -0.75 4.35 4.91 1d7oA1 LEU 88 HB2 0.36 0.22 -0.28 -0.04 1.64 1.90 1d7oA1 LEU 88 HB3 0.28 -0.11 -0.26 -0.04 1.64 1.51 1d7oA1 LEU 88 HG 0.26 -0.21 -0.47 -0.04 1.64 1.19 1d7oA1 LEU 88 HD13 0.27 0.05 -0.21 -0.04 0.93 1.00 1d7oA1 LEU 88 HD23 0.29 -0.00 -0.15 -0.04 0.89 0.98 1d7oA1 ASP 89 H 0.50 0.79 0.12 -0.55 8.40 9.26 1d7oA1 ASP 89 HA 0.52 0.07 0.82 -0.75 4.63 5.29 1d7oA1 ASP 89 HB2 0.42 -0.00 0.01 -0.04 2.71 3.09 1d7oA1 ASP 89 HB3 0.80 0.05 0.13 -0.04 2.70 3.64 1d7oA1 ALA 90 H 0.15 0.19 -0.02 -0.55 8.40 8.18 1d7oA1 ALA 90 HA 0.17 0.17 0.49 -0.75 4.34 4.41 1d7oA1 ALA 90 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 1d7oA1 VAL 91 H 0.02 0.00 -0.58 -0.55 8.24 7.13 1d7oA1 VAL 91 HA -0.07 0.23 0.64 -0.75 4.13 4.18 1d7oA1 VAL 91 HB -0.16 -0.02 -0.06 -0.04 2.12 1.84 1d7oA1 VAL 91 HG13 -0.79 -0.02 -0.13 -0.04 0.97 -0.00 1d7oA1 VAL 91 HG23 -0.35 0.00 -0.00 -0.04 0.95 0.56 1d7oA1 PHE 92 H 0.19 0.42 -0.08 -0.55 8.34 8.31 1d7oA1 PHE 92 HA 0.13 0.22 1.00 -0.75 4.62 5.22 1d7oA1 PHE 92 HB2 0.33 0.02 0.06 -0.04 3.15 3.53 1d7oA1 PHE 92 HB3 0.16 0.00 -0.11 -0.04 3.06 3.07 1d7oA1 PHE 92 HD2 0.28 0.06 -0.11 -0.04 7.28 7.47 1d7oA1 PHE 92 HE2 0.08 0.02 -0.03 -0.04 7.38 7.40 1d7oA1 PHE 92 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1d7oA1 ASP 93 H 0.19 0.21 0.10 -0.55 8.40 8.34 1d7oA1 ASP 93 HA 0.04 0.08 0.68 -0.75 4.63 4.67 1d7oA1 ASP 93 HB2 0.13 0.01 0.08 -0.04 2.71 2.88 1d7oA1 ASP 93 HB3 0.12 0.05 0.03 -0.04 2.70 2.86 1d7oA1 ASN 94 H 0.10 0.18 0.07 -0.55 8.53 8.34 1d7oA1 ASN 94 HA -0.04 0.16 0.73 -0.75 4.76 4.86 1d7oA1 ASN 94 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 1d7oA1 ASN 94 HB3 0.01 0.15 -0.03 -0.04 2.79 2.87 1d7oA1 ASN 94 HD21 0.07 0.05 -0.07 -0.04 7.03 7.04 1d7oA1 ASN 94 HD22 0.08 0.11 -0.13 -0.04 7.74 7.76 1d7oA1 PRO 95 HA -0.20 0.06 0.38 -0.51 4.44 4.17 1d7oA1 PRO 95 HB2 -0.09 0.08 0.07 -0.04 2.28 2.30 1d7oA1 PRO 95 HB3 -0.17 0.08 0.10 -0.04 2.02 1.98 1d7oA1 PRO 95 HG2 -0.11 0.14 0.08 -0.04 2.03 2.11 1d7oA1 PRO 95 HG3 -0.18 -0.02 0.09 -0.04 2.03 1.88 1d7oA1 PRO 95 HD2 -0.05 0.16 0.15 -0.04 3.68 3.90 1d7oA1 PRO 95 HD3 -0.08 0.14 0.24 -0.04 3.65 3.92 1d7oA1 GLU 96 H -0.03 0.12 -0.21 -0.55 8.60 7.94 1d7oA1 GLU 96 HA -0.03 0.15 0.37 -0.75 4.29 4.03 1d7oA1 GLU 96 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 1d7oA1 GLU 96 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1d7oA1 GLU 96 HG2 0.01 -0.01 -0.21 -0.04 2.34 2.10 1d7oA1 GLU 96 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 1d7oA1 ASP 97 H 0.02 0.58 -0.48 -0.55 8.40 7.97 1d7oA1 ASP 97 HA 0.07 0.14 0.64 -0.75 4.63 4.72 1d7oA1 ASP 97 HB2 0.18 0.07 0.13 -0.04 2.71 3.05 1d7oA1 ASP 97 HB3 0.26 -0.01 0.10 -0.04 2.70 3.01 1d7oA1 VAL 98 H -0.07 0.43 -0.13 -0.55 8.24 7.92 1d7oA1 VAL 98 HA -0.29 0.11 0.68 -0.75 4.13 3.88 1d7oA1 VAL 98 HB -0.15 0.05 0.03 -0.04 2.12 2.02 1d7oA1 VAL 98 HG13 -0.29 0.03 -0.10 -0.04 0.97 0.57 1d7oA1 VAL 98 HG23 -0.33 -0.00 -0.04 -0.04 0.95 0.54 1d7oA1 PRO 99 HA -0.01 0.17 0.53 -0.51 4.44 4.62 1d7oA1 PRO 99 HB2 -0.00 -0.21 0.08 -0.04 2.28 2.10 1d7oA1 PRO 99 HB3 0.02 0.11 0.13 -0.04 2.02 2.25 1d7oA1 PRO 99 HG2 0.09 0.01 0.11 -0.04 2.03 2.20 1d7oA1 PRO 99 HG3 0.11 0.17 0.12 -0.04 2.03 2.39 1d7oA1 PRO 99 HD2 -0.19 -0.03 0.23 -0.04 3.68 3.65 1d7oA1 PRO 99 HD3 -0.03 0.27 0.33 -0.04 3.65 4.18 1d7oA1 GLU 100 H -0.01 0.25 0.19 -0.55 8.60 8.49 1d7oA1 GLU 100 HA -0.01 0.11 0.34 -0.75 4.29 3.98 1d7oA1 ASP 101 H -0.01 0.03 -0.33 -0.55 8.40 7.54 1d7oA1 ASP 101 HA -0.01 0.10 0.29 -0.75 4.63 4.26 1d7oA1 VAL 102 H -0.06 0.22 -0.29 -0.55 8.24 7.55 1d7oA1 VAL 102 HA -0.18 0.03 0.51 -0.75 4.13 3.74 1d7oA1 VAL 102 HB -0.24 0.15 0.13 -0.04 2.12 2.11 1d7oA1 VAL 102 HG13 -0.83 -0.01 -0.16 -0.04 0.97 -0.07 1d7oA1 VAL 102 HG23 -0.04 -0.03 0.02 -0.04 0.95 0.86 1d7oA1 LYS 103 H -0.05 0.57 -0.01 -0.55 8.42 8.38 1d7oA1 LYS 103 HA 0.22 0.02 0.25 -0.75 4.32 4.05 1d7oA1 ALA 104 H 0.01 0.64 -0.39 -0.55 8.40 8.11 1d7oA1 ALA 104 HA 0.04 0.09 0.44 -0.75 4.34 4.16 1d7oA1 ALA 104 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1d7oA1 ASN 105 H 0.01 0.45 -0.33 -0.55 8.53 8.12 1d7oA1 ASN 105 HA 0.03 0.02 0.50 -0.75 4.76 4.55 1d7oA1 ASN 105 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 1d7oA1 ASN 105 HB3 0.09 0.09 0.18 -0.04 2.79 3.11 1d7oA1 ASN 105 HD21 0.01 -0.01 0.06 -0.04 7.03 7.04 1d7oA1 ASN 105 HD22 0.02 0.07 0.07 -0.04 7.74 7.85 1d7oA1 LYS 106 H 0.02 0.12 0.21 -0.55 8.42 8.21 1d7oA1 LYS 106 HA 0.02 0.17 0.35 -0.75 4.32 4.10 1d7oA1 ARG 107 H -0.03 0.04 -0.16 -0.55 8.46 7.76 1d7oA1 ARG 107 HA -0.14 0.10 0.39 -0.75 4.34 3.94 1d7oA1 TYR 108 H 0.12 0.07 -0.15 -0.55 8.29 7.78 1d7oA1 TYR 108 HA -0.44 -0.05 0.32 -0.75 4.56 3.64 1d7oA1 TYR 108 HB2 -0.09 0.31 0.04 -0.04 3.06 3.28 1d7oA1 TYR 108 HB3 -0.04 -0.04 -0.04 -0.04 2.98 2.82 1d7oA1 TYR 108 HD2 -1.39 -0.00 -0.02 -0.04 7.15 5.70 1d7oA1 TYR 108 HE2 -0.38 -0.04 -0.02 -0.04 6.85 6.37 1d7oA1 ALA 109 H 0.09 0.35 -0.58 -0.55 8.40 7.71 1d7oA1 ALA 109 HA 0.15 0.06 0.44 -0.75 4.34 4.24 1d7oA1 ALA 109 HB3 0.06 0.00 -0.05 -0.04 1.41 1.38 1d7oA1 GLY 110 H 0.01 0.51 -0.02 -0.55 8.43 8.39 1d7oA1 GLY 110 HA2 0.04 -0.02 0.41 -0.51 4.01 3.92 1d7oA1 GLY 110 HA3 0.00 -0.09 0.34 -0.51 4.01 3.76 1d7oA1 SER 111 H 0.16 0.39 -0.40 -0.55 8.46 8.07 1d7oA1 SER 111 HA 0.12 0.17 0.88 -0.75 4.49 4.91 1d7oA1 SER 111 HB2 0.22 -0.03 0.11 -0.04 3.95 4.20 1d7oA1 SER 111 HB3 0.07 0.01 -0.10 -0.04 3.93 3.87 1d7oA1 SER 112 H 0.22 0.23 0.18 -0.55 8.46 8.54 1d7oA1 SER 112 HA 0.07 0.17 0.79 -0.75 4.49 4.76 1d7oA1 SER 112 HB2 -0.04 -0.14 0.14 -0.04 3.95 3.86 1d7oA1 SER 112 HB3 0.06 0.15 -0.16 -0.04 3.93 3.94 1d7oA1 ASN 113 H -0.25 0.15 0.14 -0.55 8.53 8.02 1d7oA1 ASN 113 HA -0.16 -0.06 0.32 -0.75 4.76 4.11 1d7oA1 ASN 113 HB2 0.08 0.21 -0.23 -0.04 2.88 2.90 1d7oA1 ASN 113 HB3 0.06 0.05 0.11 -0.04 2.79 2.97 1d7oA1 ASN 113 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1d7oA1 ASN 113 HD22 0.04 0.06 -0.11 -0.04 7.74 7.69 1d7oA1 TRP 114 H -0.70 0.02 -0.39 -0.55 7.97 6.36 1d7oA1 TRP 114 HA 0.14 0.49 0.81 -0.75 4.62 5.31 1d7oA1 TRP 114 HB2 0.18 -0.24 -0.17 -0.04 3.23 2.96 1d7oA1 TRP 114 HB3 0.12 0.12 -0.36 -0.04 3.23 3.07 1d7oA1 TRP 114 HD1 0.05 0.05 -0.46 -0.04 7.22 6.83 1d7oA1 TRP 114 HE1 0.08 0.59 -0.01 -0.04 10.20 10.82 1d7oA1 TRP 114 HE3 0.27 -0.06 -0.41 -0.04 7.59 7.35 1d7oA1 TRP 114 HZ2 0.10 0.17 -0.06 -0.04 7.44 7.61 1d7oA1 TRP 114 HZ3 -0.10 -0.05 -0.12 -0.04 7.13 6.81 1d7oA1 TRP 114 HH2 -0.26 -0.03 -0.13 -0.04 7.19 6.73 1d7oA1 THR 115 H -0.17 -0.01 -0.25 -0.55 8.28 7.30 1d7oA1 THR 115 HA 0.35 0.23 0.60 -0.75 4.39 4.81 1d7oA1 THR 115 HB 0.06 0.07 -0.55 -0.04 4.32 3.86 1d7oA1 THR 115 HG23 -0.20 -0.02 -0.32 -0.04 1.22 0.64 1d7oA1 VAL 116 H 0.09 0.61 0.27 -0.55 8.24 8.65 1d7oA1 VAL 116 HA 0.01 0.05 0.31 -0.75 4.13 3.75 1d7oA1 VAL 116 HB -0.25 -0.01 0.11 -0.04 2.12 1.93 1d7oA1 VAL 116 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 1d7oA1 VAL 116 HG23 0.11 0.06 -0.03 -0.04 0.95 1.04 1d7oA1 GLN 117 H -0.28 0.68 0.10 -0.55 8.47 8.42 1d7oA1 GLN 117 HA -0.34 0.11 0.39 -0.75 4.36 3.77 1d7oA1 GLN 117 HB2 -0.17 0.02 0.13 -0.04 2.15 2.09 1d7oA1 GLN 117 HB3 -0.12 -0.08 0.22 -0.04 2.02 2.00 1d7oA1 GLN 117 HG2 -0.06 0.01 -0.25 -0.04 2.40 2.05 1d7oA1 GLN 117 HG3 0.03 0.06 0.02 -0.04 2.39 2.46 1d7oA1 GLN 117 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1d7oA1 GLN 117 HE22 0.05 0.05 -0.02 -0.04 7.69 7.74 1d7oA1 GLU 118 H -0.11 0.02 -0.42 -0.55 8.60 7.55 1d7oA1 GLU 118 HA -0.08 0.08 0.50 -0.75 4.29 4.03 1d7oA1 GLU 118 HB2 -0.08 -0.00 -0.10 -0.04 2.09 1.86 1d7oA1 GLU 118 HB3 -0.07 0.03 0.03 -0.04 1.99 1.95 1d7oA1 GLU 118 HG2 -0.10 0.09 0.02 -0.04 2.34 2.31 1d7oA1 GLU 118 HG3 -0.12 -0.07 -0.00 -0.04 2.34 2.11 1d7oA1 ALA 119 H -0.03 0.54 -0.08 -0.55 8.40 8.28 1d7oA1 ALA 119 HA 0.09 0.08 0.46 -0.75 4.34 4.22 1d7oA1 ALA 119 HB3 0.09 0.02 0.04 -0.04 1.41 1.51 1d7oA1 ALA 120 H -0.30 0.55 -0.20 -0.55 8.40 7.89 1d7oA1 ALA 120 HA -0.87 0.01 0.30 -0.75 4.34 3.02 1d7oA1 ALA 120 HB3 -0.69 0.04 -0.01 -0.04 1.41 0.71 1d7oA1 GLU 121 H -0.15 0.38 -0.22 -0.55 8.60 8.06 1d7oA1 GLU 121 HA -0.08 0.06 0.48 -0.75 4.29 3.99 1d7oA1 CYS 122 H -0.02 0.55 -0.16 -0.55 8.50 8.33 1d7oA1 CYS 122 HA 0.07 -0.01 0.43 -0.75 4.58 4.31 1d7oA1 CYS 122 HB2 0.18 0.12 0.21 -0.04 2.97 3.44 1d7oA1 CYS 122 HB3 0.40 -0.03 -0.03 -0.04 2.97 3.27 1d7oA1 VAL 123 H -0.06 0.66 -0.12 -0.55 8.24 8.16 1d7oA1 VAL 123 HA 0.29 -0.00 0.33 -0.75 4.13 4.00 1d7oA1 VAL 123 HB -0.00 0.12 0.03 -0.04 2.12 2.22 1d7oA1 VAL 123 HG13 0.19 -0.01 -0.22 -0.04 0.97 0.89 1d7oA1 VAL 123 HG23 -0.52 0.04 -0.07 -0.04 0.95 0.35 1d7oA1 ARG 124 H -0.02 0.49 -0.29 -0.55 8.46 8.09 1d7oA1 ARG 124 HA 0.06 0.03 0.28 -0.75 4.34 3.96 1d7oA1 ARG 124 HB2 -0.03 0.04 0.08 -0.04 1.90 1.95 1d7oA1 ARG 124 HB3 -0.03 0.08 0.19 -0.04 1.80 2.00 1d7oA1 ARG 124 HG2 0.00 -0.02 -0.28 -0.04 1.67 1.34 1d7oA1 ARG 124 HG3 0.00 0.11 0.05 -0.04 1.67 1.79 1d7oA1 ARG 124 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1d7oA1 ARG 124 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1d7oA1 GLN 125 H 0.02 0.58 -0.10 -0.55 8.47 8.43 1d7oA1 GLN 125 HA -0.00 0.00 0.39 -0.75 4.36 4.00 1d7oA1 ASP 126 H 0.04 0.67 -0.10 -0.55 8.40 8.46 1d7oA1 ASP 126 HA -0.19 0.05 0.57 -0.75 4.63 4.31 1d7oA1 ASP 126 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1d7oA1 ASP 126 HB3 -0.76 -0.07 -0.02 -0.04 2.70 1.82 1d7oA1 PHE 127 H 0.12 0.58 0.00 -0.55 8.34 8.50 1d7oA1 PHE 127 HA 0.06 0.15 0.90 -0.75 4.62 4.98 1d7oA1 PHE 127 HB2 0.08 0.04 -0.01 -0.04 3.15 3.23 1d7oA1 PHE 127 HB3 0.07 -0.01 0.12 -0.04 3.06 3.19 1d7oA1 PHE 127 HD2 0.13 0.01 -0.03 -0.04 7.28 7.36 1d7oA1 PHE 127 HE2 0.23 -0.05 -0.09 -0.04 7.38 7.43 1d7oA1 PHE 127 HZ 0.12 -0.02 -0.14 -0.04 7.32 7.24 1d7oA1 GLY 128 H 0.12 0.26 0.15 -0.55 8.43 8.42 1d7oA1 GLY 128 HA2 0.05 0.10 0.52 -0.51 4.01 4.17 1d7oA1 GLY 128 HA3 0.07 0.04 0.55 -0.51 4.01 4.16 1d7oA1 SER 129 H 0.14 0.31 -0.45 -0.55 8.46 7.92 1d7oA1 SER 129 HA 0.07 0.16 0.62 -0.75 4.49 4.58 1d7oA1 SER 129 HB2 0.03 0.13 0.16 -0.04 3.95 4.23 1d7oA1 SER 129 HB3 0.04 0.00 -0.22 -0.04 3.93 3.71 1d7oA1 ILE 130 H 0.04 0.71 0.37 -0.55 8.25 8.82 1d7oA1 ILE 130 HA 0.00 0.11 0.85 -0.75 4.18 4.39 1d7oA1 ILE 130 HB -0.03 -0.02 0.01 -0.04 1.89 1.82 1d7oA1 ILE 130 HG12 0.08 0.03 -0.22 -0.04 1.49 1.34 1d7oA1 ILE 130 HG13 0.00 0.04 -0.36 -0.04 1.21 0.85 1d7oA1 ILE 130 HG23 0.02 -0.03 -0.34 -0.04 0.93 0.54 1d7oA1 ILE 130 HD13 -0.22 -0.00 -0.22 -0.04 0.88 0.40 1d7oA1 ASP 131 H -0.02 0.66 0.47 -0.55 8.40 8.96 1d7oA1 ASP 131 HA -0.01 0.21 1.08 -0.75 4.63 5.15 1d7oA1 ASP 131 HB2 -0.02 -0.05 0.21 -0.04 2.71 2.81 1d7oA1 ASP 131 HB3 -0.02 0.10 0.13 -0.04 2.70 2.86 1d7oA1 ILE 132 H -0.03 0.38 0.45 -0.55 8.25 8.50 1d7oA1 ILE 132 HA -0.03 0.43 1.18 -0.75 4.18 5.01 1d7oA1 ILE 132 HB -0.04 -0.13 0.09 -0.04 1.89 1.77 1d7oA1 ILE 132 HG12 -0.03 0.20 -0.08 -0.04 1.49 1.53 1d7oA1 ILE 132 HG13 -0.03 -0.15 -0.46 -0.04 1.21 0.53 1d7oA1 ILE 132 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1d7oA1 ILE 132 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 1d7oA1 LEU 133 H -0.01 0.71 0.42 -0.55 8.37 8.94 1d7oA1 LEU 133 HA -0.05 0.18 1.07 -0.75 4.35 4.80 1d7oA1 LEU 133 HB2 -0.11 0.05 -0.08 -0.04 1.64 1.46 1d7oA1 LEU 133 HB3 0.00 -0.00 0.14 -0.04 1.64 1.73 1d7oA1 LEU 133 HG 0.06 -0.08 -0.29 -0.04 1.64 1.29 1d7oA1 LEU 133 HD13 -0.22 0.02 -0.03 -0.04 0.93 0.66 1d7oA1 LEU 133 HD23 -0.11 -0.01 -0.23 -0.04 0.89 0.50 1d7oA1 VAL 134 H 0.00 0.64 0.34 -0.55 8.24 8.68 1d7oA1 VAL 134 HA 0.06 0.28 1.13 -0.75 4.13 4.84 1d7oA1 VAL 134 HB -0.05 -0.10 0.12 -0.04 2.12 2.05 1d7oA1 VAL 134 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.68 1d7oA1 VAL 134 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 1d7oA1 HIS 135 H 0.18 0.78 0.42 -0.55 8.41 9.24 1d7oA1 HIS 135 HA 0.07 0.06 0.86 -0.75 4.63 4.87 1d7oA1 HIS 135 HB2 0.35 0.04 0.02 -0.04 3.26 3.63 1d7oA1 HIS 135 HB3 0.11 0.02 0.28 -0.04 3.20 3.56 1d7oA1 HIS 135 HD2 0.18 0.04 -0.16 -0.04 6.97 6.99 1d7oA1 HIS 135 HE1 0.02 0.26 0.13 -0.04 7.75 8.11 1d7oA1 SER 136 H -0.19 0.66 0.18 -0.55 8.46 8.56 1d7oA1 SER 136 HA 0.00 0.11 0.90 -0.75 4.49 4.75 1d7oA1 SER 136 HB2 -0.00 0.04 -0.26 -0.04 3.95 3.68 1d7oA1 SER 136 HB3 -0.05 0.11 0.09 -0.04 3.93 4.04 1d7oA1 LEU 137 H -0.39 0.28 0.07 -0.55 8.37 7.79 1d7oA1 LEU 137 HA -0.14 0.12 0.88 -0.75 4.35 4.45 1d7oA1 LEU 137 HB2 -0.25 -0.04 0.08 -0.04 1.64 1.39 1d7oA1 LEU 137 HB3 -0.22 0.03 -0.24 -0.04 1.64 1.17 1d7oA1 LEU 137 HG -0.90 -0.03 -0.01 -0.04 1.64 0.66 1d7oA1 LEU 137 HD13 -0.14 -0.01 -0.25 -0.04 0.93 0.50 1d7oA1 LEU 137 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.48 1d7oA1 ALA 138 H -0.16 0.32 0.25 -0.55 8.40 8.25 1d7oA1 ALA 138 HA -0.05 0.17 0.47 -0.75 4.34 4.17 1d7oA1 ALA 138 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.31 1d7oA1 ASN 139 H -0.10 0.36 0.10 -0.55 8.53 8.34 1d7oA1 ASN 139 HA -0.15 0.06 0.53 -0.75 4.76 4.45 1d7oA1 ASN 139 HB2 -0.35 0.11 -0.37 -0.04 2.88 2.23 1d7oA1 ASN 139 HB3 -0.19 -0.01 -0.09 -0.04 2.79 2.45 1d7oA1 ASN 139 HD21 -0.06 -0.00 -0.04 -0.04 7.03 6.90 1d7oA1 ASN 139 HD22 -0.33 -0.02 -0.06 -0.04 7.74 7.29 1d7oA1 GLY 140 H -0.10 0.21 -0.02 -0.55 8.43 7.98 1d7oA1 GLY 140 HA2 -0.07 0.17 0.57 -0.51 4.01 4.17 1d7oA1 GLY 140 HA3 -0.11 0.03 0.34 -0.51 4.01 3.76 1d7oA1 PRO 141 HA -0.01 0.11 0.44 -0.51 4.44 4.47 1d7oA1 PRO 141 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 1d7oA1 PRO 141 HB3 0.01 0.06 0.11 -0.04 2.02 2.17 1d7oA1 PRO 141 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.11 1d7oA1 PRO 141 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1d7oA1 PRO 141 HD2 -0.04 0.19 0.15 -0.04 3.68 3.94 1d7oA1 PRO 141 HD3 -0.03 0.16 0.02 -0.04 3.65 3.76 1d7oA1 GLU 142 H -0.03 0.17 -0.21 -0.55 8.60 7.99 1d7oA1 GLU 142 HA -0.02 0.26 0.92 -0.75 4.29 4.70 1d7oA1 GLU 142 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1d7oA1 GLU 142 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 1d7oA1 GLU 142 HG2 0.00 0.14 -0.05 -0.04 2.34 2.39 1d7oA1 GLU 142 HG3 0.00 -0.06 -0.12 -0.04 2.34 2.13 1d7oA1 VAL 143 H -0.08 0.45 -0.37 -0.55 8.24 7.69 1d7oA1 VAL 143 HA -0.16 0.12 -0.18 -0.75 4.13 3.16 1d7oA1 VAL 143 HB -0.19 0.03 0.09 -0.04 2.12 2.00 1d7oA1 VAL 143 HG13 -0.12 0.02 -0.03 -0.04 0.97 0.81 1d7oA1 VAL 143 HG23 -0.36 0.02 0.01 -0.04 0.95 0.57 1d7oA1 SER 144 H -0.06 0.11 -0.45 -0.55 8.46 7.51 1d7oA1 SER 144 HA -0.09 0.19 0.69 -0.75 4.49 4.53 1d7oA1 SER 144 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 1d7oA1 SER 144 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.86 1d7oA1 LYS 145 H -0.04 0.56 -0.29 -0.55 8.42 8.09 1d7oA1 LYS 145 HA -0.01 0.22 0.87 -0.75 4.32 4.65 1d7oA1 LYS 145 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 1d7oA1 LYS 145 HB3 0.00 0.08 -0.14 -0.04 1.79 1.69 1d7oA1 LYS 145 HG2 -0.01 -0.11 -0.06 -0.04 1.46 1.24 1d7oA1 LYS 145 HG3 -0.00 -0.07 0.03 -0.04 1.46 1.38 1d7oA1 LYS 145 HD2 0.00 0.09 0.01 -0.04 1.69 1.75 1d7oA1 LYS 145 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1d7oA1 LYS 145 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1d7oA1 LYS 145 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 1d7oA1 PRO 146 HA 0.01 0.07 0.41 -0.51 4.44 4.42 1d7oA1 PRO 146 HB2 0.01 -0.15 -0.02 -0.04 2.28 2.08 1d7oA1 PRO 146 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 1d7oA1 PRO 146 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1d7oA1 PRO 146 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 1d7oA1 PRO 146 HD2 0.00 0.14 0.25 -0.04 3.68 4.03 1d7oA1 PRO 146 HD3 0.00 0.24 0.14 -0.04 3.65 3.99 1d7oA1 LEU 147 H 0.03 0.20 0.19 -0.55 8.37 8.24 1d7oA1 LEU 147 HA 0.06 0.01 0.41 -0.75 4.35 4.08 1d7oA1 LEU 147 HB2 0.05 0.01 0.15 -0.04 1.64 1.81 1d7oA1 LEU 147 HB3 0.05 0.11 -0.06 -0.04 1.64 1.70 1d7oA1 LEU 147 HG 0.08 -0.03 0.09 -0.04 1.64 1.73 1d7oA1 LEU 147 HD13 0.10 0.04 0.00 -0.04 0.93 1.03 1d7oA1 LEU 147 HD23 0.20 -0.02 0.03 -0.04 0.89 1.05 1d7oA1 LEU 148 H 0.02 0.05 -0.17 -0.55 8.37 7.72 1d7oA1 LEU 148 HA 0.00 0.12 0.41 -0.75 4.35 4.13 1d7oA1 LEU 148 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 1d7oA1 LEU 148 HB3 0.00 0.07 0.04 -0.04 1.64 1.71 1d7oA1 LEU 148 HG 0.01 -0.08 0.04 -0.04 1.64 1.56 1d7oA1 LEU 148 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 1d7oA1 LEU 148 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1d7oA1 GLU 149 H 0.01 0.24 -0.66 -0.55 8.60 7.65 1d7oA1 GLU 149 HA 0.00 0.24 0.91 -0.75 4.29 4.69 1d7oA1 GLU 149 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 1d7oA1 GLU 149 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 1d7oA1 GLU 149 HG2 0.00 0.08 -0.10 -0.04 2.34 2.29 1d7oA1 GLU 149 HG3 0.01 -0.14 -0.23 -0.04 2.34 1.94 1d7oA1 THR 150 H 0.02 0.40 -0.17 -0.55 8.28 7.97 1d7oA1 THR 150 HA 0.02 0.03 0.72 -0.75 4.39 4.41 1d7oA1 THR 150 HB 0.08 0.11 0.10 -0.04 4.32 4.57 1d7oA1 THR 150 HG23 0.11 0.01 -0.20 -0.04 1.22 1.10 1d7oA1 SER 151 H 0.02 0.05 0.18 -0.55 8.46 8.17 1d7oA1 SER 151 HA -0.00 0.26 0.56 -0.75 4.49 4.56 1d7oA1 SER 151 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 1d7oA1 SER 151 HB3 0.01 0.17 0.12 -0.04 3.93 4.19 1d7oA1 ARG 152 H -0.01 0.23 0.18 -0.55 8.46 8.31 1d7oA1 ARG 152 HA -0.04 0.13 0.37 -0.75 4.34 4.05 1d7oA1 ARG 152 HB2 -0.04 0.09 0.15 -0.04 1.90 2.06 1d7oA1 ARG 152 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.89 1d7oA1 ARG 152 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 1d7oA1 ARG 152 HG3 -0.04 0.02 0.07 -0.04 1.67 1.67 1d7oA1 ARG 152 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1d7oA1 ARG 152 HD3 -0.01 0.04 0.00 -0.04 3.22 3.20 1d7oA1 LYS 153 H 0.02 0.11 -0.09 -0.55 8.42 7.90 1d7oA1 LYS 153 HA 0.04 0.13 0.38 -0.75 4.32 4.11 1d7oA1 GLY 154 H 0.04 0.03 -0.30 -0.55 8.43 7.66 1d7oA1 GLY 154 HA2 0.03 0.05 0.41 -0.51 4.01 3.98 1d7oA1 GLY 154 HA3 0.04 -0.00 0.30 -0.51 4.01 3.84 1d7oA1 TYR 155 H 0.16 0.65 -0.16 -0.55 8.29 8.39 1d7oA1 TYR 155 HA -0.01 0.14 0.50 -0.75 4.56 4.43 1d7oA1 TYR 155 HB2 -0.01 -0.00 -0.04 -0.04 3.06 2.97 1d7oA1 TYR 155 HB3 -0.00 0.10 0.13 -0.04 2.98 3.16 1d7oA1 TYR 155 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.94 1d7oA1 TYR 155 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1d7oA1 LEU 156 H 0.17 0.69 -0.02 -0.55 8.37 8.66 1d7oA1 LEU 156 HA 0.10 0.02 0.42 -0.75 4.35 4.14 1d7oA1 LEU 156 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 1d7oA1 LEU 156 HB3 0.04 -0.03 0.07 -0.04 1.64 1.69 1d7oA1 LEU 156 HG 0.15 0.07 0.10 -0.04 1.64 1.93 1d7oA1 LEU 156 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 1d7oA1 LEU 156 HD23 0.13 -0.00 0.00 -0.04 0.89 0.97 1d7oA1 ALA 157 H 0.03 0.47 -0.38 -0.55 8.40 7.98 1d7oA1 ALA 157 HA -0.01 0.03 0.51 -0.75 4.34 4.11 1d7oA1 ALA 157 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1d7oA1 ALA 158 H -0.04 0.49 -0.05 -0.55 8.40 8.26 1d7oA1 ALA 158 HA -0.07 0.26 0.66 -0.75 4.34 4.44 1d7oA1 ALA 158 HB3 -0.12 -0.01 0.09 -0.04 1.41 1.33 1d7oA1 ILE 159 H -0.09 0.51 -0.12 -0.55 8.25 8.01 1d7oA1 ILE 159 HA -0.05 0.01 0.44 -0.75 4.18 3.83 1d7oA1 ILE 159 HB -0.01 0.13 0.17 -0.04 1.89 2.14 1d7oA1 ILE 159 HG12 -0.25 0.35 0.08 -0.04 1.49 1.63 1d7oA1 ILE 159 HG13 -0.08 -0.02 -0.02 -0.04 1.21 1.05 1d7oA1 ILE 159 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1d7oA1 ILE 159 HD13 -0.26 -0.03 -0.08 -0.04 0.88 0.46 1d7oA1 SER 160 H -0.01 0.63 -0.10 -0.55 8.46 8.44 1d7oA1 SER 160 HA 0.08 -0.03 0.50 -0.75 4.49 4.29 1d7oA1 SER 160 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 1d7oA1 SER 160 HB3 -0.02 0.04 0.23 -0.04 3.93 4.13 1d7oA1 ALA 161 H -0.02 0.60 -0.09 -0.55 8.40 8.33 1d7oA1 ALA 161 HA -0.01 0.12 0.54 -0.75 4.34 4.23 1d7oA1 ALA 161 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 1d7oA1 SER 162 H -0.00 0.54 -0.07 -0.55 8.46 8.39 1d7oA1 SER 162 HA 0.09 0.27 1.06 -0.75 4.49 5.15 1d7oA1 SER 162 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1d7oA1 SER 162 HB3 0.03 -0.00 0.19 -0.04 3.93 4.10 1d7oA1 SER 163 H 0.06 0.42 0.02 -0.55 8.46 8.42 1d7oA1 SER 163 HA 0.01 0.25 1.04 -0.75 4.49 5.03 1d7oA1 SER 163 HB2 0.07 -0.02 0.15 -0.04 3.95 4.11 1d7oA1 SER 163 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.89 1d7oA1 TYR 164 H 0.17 0.50 0.24 -0.55 8.29 8.65 1d7oA1 TYR 164 HA 0.05 0.03 0.41 -0.75 4.56 4.29 1d7oA1 TYR 164 HB2 0.03 -0.01 0.12 -0.04 3.06 3.15 1d7oA1 TYR 164 HB3 0.02 0.13 0.18 -0.04 2.98 3.27 1d7oA1 TYR 164 HD2 0.04 0.06 -0.08 -0.04 7.15 7.12 1d7oA1 TYR 164 HE2 0.05 0.02 -0.05 -0.04 6.85 6.82 1d7oA1 SER 165 H 0.14 0.25 -0.34 -0.55 8.46 7.97 1d7oA1 SER 165 HA 0.09 0.08 0.36 -0.75 4.49 4.27 1d7oA1 SER 165 HB2 0.17 -0.13 -0.02 -0.04 3.95 3.94 1d7oA1 SER 165 HB3 0.11 0.09 0.07 -0.04 3.93 4.15 1d7oA1 PHE 166 H 0.07 0.38 -0.53 -0.55 8.34 7.70 1d7oA1 PHE 166 HA -0.07 0.02 0.44 -0.75 4.62 4.26 1d7oA1 PHE 166 HB2 -0.94 -0.01 0.04 -0.04 3.15 2.20 1d7oA1 PHE 166 HB3 -0.29 0.13 0.08 -0.04 3.06 2.94 1d7oA1 PHE 166 HD2 -0.20 -0.03 -0.13 -0.04 7.28 6.88 1d7oA1 PHE 166 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.16 1d7oA1 PHE 166 HZ -0.05 0.06 -0.14 -0.04 7.32 7.15 1d7oA1 VAL 167 H -0.16 0.27 -0.05 -0.55 8.24 7.75 1d7oA1 VAL 167 HA -0.30 0.06 0.36 -0.75 4.13 3.50 1d7oA1 VAL 167 HB -0.82 0.06 0.15 -0.04 2.12 1.46 1d7oA1 VAL 167 HG13 -0.16 -0.00 -0.10 -0.04 0.97 0.67 1d7oA1 VAL 167 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1d7oA1 SER 168 H -0.48 0.57 -0.25 -0.55 8.46 7.76 1d7oA1 SER 168 HA -0.06 0.04 0.40 -0.75 4.49 4.13 1d7oA1 SER 168 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.83 1d7oA1 SER 168 HB3 -0.02 0.12 0.09 -0.04 3.93 4.07 1d7oA1 LEU 169 H -0.05 0.60 -0.08 -0.55 8.37 8.29 1d7oA1 LEU 169 HA 0.18 -0.01 0.37 -0.75 4.35 4.15 1d7oA1 LEU 169 HB2 -0.01 0.09 0.16 -0.04 1.64 1.84 1d7oA1 LEU 169 HB3 0.09 -0.00 -0.08 -0.04 1.64 1.61 1d7oA1 LEU 169 HG 0.14 -0.01 0.07 -0.04 1.64 1.80 1d7oA1 LEU 169 HD13 0.24 -0.02 -0.06 -0.04 0.93 1.05 1d7oA1 LEU 169 HD23 0.30 -0.01 -0.04 -0.04 0.89 1.09 1d7oA1 LEU 170 H -0.36 0.58 -0.20 -0.55 8.37 7.83 1d7oA1 LEU 170 HA -0.11 0.06 0.36 -0.75 4.35 3.91 1d7oA1 LEU 170 HB2 -0.76 -0.02 0.02 -0.04 1.64 0.83 1d7oA1 LEU 170 HB3 -0.45 0.04 0.05 -0.04 1.64 1.24 1d7oA1 LEU 170 HG -0.13 0.01 -0.24 -0.04 1.64 1.24 1d7oA1 LEU 170 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.74 1d7oA1 LEU 170 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1d7oA1 SER 171 H -0.15 0.53 -0.21 -0.55 8.46 8.08 1d7oA1 SER 171 HA -0.12 0.05 0.40 -0.75 4.49 4.07 1d7oA1 SER 171 HB2 -0.14 0.07 0.13 -0.04 3.95 3.97 1d7oA1 SER 171 HB3 -0.15 -0.01 0.12 -0.04 3.93 3.84 1d7oA1 HIS 172 H 0.06 0.55 -0.22 -0.55 8.41 8.25 1d7oA1 HIS 172 HA -0.12 0.09 0.62 -0.75 4.63 4.47 1d7oA1 HIS 172 HB2 -0.15 0.06 0.01 -0.04 3.26 3.14 1d7oA1 HIS 172 HB3 -0.29 -0.03 -0.04 -0.04 3.20 2.79 1d7oA1 HIS 172 HD2 -0.09 0.03 0.01 -0.04 6.97 6.87 1d7oA1 HIS 172 HE1 0.04 -0.09 -0.04 -0.04 7.75 7.62 1d7oA1 PHE 173 H 0.15 0.48 -0.18 -0.55 8.34 8.24 1d7oA1 PHE 173 HA -0.07 0.13 0.80 -0.75 4.62 4.72 1d7oA1 PHE 173 HB2 -0.10 0.14 0.07 -0.04 3.15 3.22 1d7oA1 PHE 173 HB3 -0.09 -0.02 -0.09 -0.04 3.06 2.82 1d7oA1 PHE 173 HD2 -0.15 0.15 -0.02 -0.04 7.28 7.22 1d7oA1 PHE 173 HE2 -0.41 -0.05 -0.11 -0.04 7.38 6.77 1d7oA1 PHE 173 HZ -1.25 -0.04 -0.22 -0.04 7.32 5.77 1d7oA1 LEU 174 H 0.01 0.46 -0.21 -0.55 8.37 8.08 1d7oA1 LEU 174 HA 0.01 -0.02 0.24 -0.75 4.35 3.82 1d7oA1 LEU 174 HB2 -0.05 0.19 0.14 -0.04 1.64 1.88 1d7oA1 LEU 174 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 1d7oA1 LEU 174 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 1d7oA1 LEU 174 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1d7oA1 LEU 174 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 1d7oA1 PRO 175 HA -0.02 0.06 0.40 -0.51 4.44 4.37 1d7oA1 PRO 175 HB2 -0.04 0.02 -0.10 -0.04 2.28 2.12 1d7oA1 PRO 175 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.94 1d7oA1 PRO 175 HG2 -0.07 0.13 -0.10 -0.04 2.03 1.95 1d7oA1 PRO 175 HG3 -0.07 -0.05 -0.01 -0.04 2.03 1.86 1d7oA1 PRO 175 HD2 -0.05 0.01 -0.59 -0.04 3.68 3.00 1d7oA1 PRO 175 HD3 -0.06 0.08 -0.03 -0.04 3.65 3.60 1d7oA1 ILE 176 H 0.02 0.53 -0.28 -0.55 8.25 7.96 1d7oA1 ILE 176 HA 0.01 0.26 1.07 -0.75 4.18 4.77 1d7oA1 ILE 176 HB 0.04 0.18 0.22 -0.04 1.89 2.29 1d7oA1 ILE 176 HG12 0.06 0.05 0.02 -0.04 1.49 1.58 1d7oA1 ILE 176 HG13 0.13 -0.03 -0.20 -0.04 1.21 1.07 1d7oA1 ILE 176 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1d7oA1 ILE 176 HD13 0.11 -0.04 -0.22 -0.04 0.88 0.69 1d7oA1 MET 177 H 0.02 0.44 -0.24 -0.55 8.47 8.14 1d7oA1 MET 177 HA 0.02 0.20 0.92 -0.75 4.52 4.91 1d7oA1 MET 177 HB2 0.01 0.05 0.05 -0.04 2.15 2.21 1d7oA1 MET 177 HB3 -0.00 0.06 -0.15 -0.04 2.03 1.90 1d7oA1 MET 177 HG2 0.00 -0.03 -0.29 -0.04 2.63 2.27 1d7oA1 MET 177 HG3 0.06 0.04 -0.34 -0.04 2.56 2.28 1d7oA1 MET 177 HE3 -0.02 -0.02 -0.28 -0.04 2.10 1.75 1d7oA1 ASN 178 H 0.01 0.41 0.32 -0.55 8.53 8.72 1d7oA1 ASN 178 HA 0.00 0.07 0.50 -0.75 4.76 4.57 1d7oA1 ASN 178 HB2 -0.00 -0.06 0.15 -0.04 2.88 2.93 1d7oA1 ASN 178 HB3 -0.00 0.06 0.03 -0.04 2.79 2.84 1d7oA1 ASN 178 HD21 0.02 -0.05 -0.11 -0.04 7.03 6.85 1d7oA1 ASN 178 HD22 0.01 -0.06 -0.11 -0.04 7.74 7.54 1d7oA1 PRO 179 HA -0.02 0.25 0.45 -0.51 4.44 4.61 1d7oA1 PRO 179 HB2 -0.01 -0.08 0.04 -0.04 2.28 2.18 1d7oA1 PRO 179 HB3 -0.02 0.12 0.13 -0.04 2.02 2.21 1d7oA1 PRO 179 HG2 -0.01 -0.08 0.11 -0.04 2.03 2.02 1d7oA1 PRO 179 HG3 -0.01 0.08 0.17 -0.04 2.03 2.23 1d7oA1 PRO 179 HD2 -0.01 0.01 0.20 -0.04 3.68 3.85 1d7oA1 PRO 179 HD3 -0.01 0.16 0.30 -0.04 3.65 4.06 1d7oA1 GLY 180 H -0.02 0.60 0.36 -0.55 8.43 8.82 1d7oA1 GLY 180 HA2 -0.02 -0.00 0.48 -0.51 4.01 3.96 1d7oA1 GLY 180 HA3 -0.02 -0.00 0.70 -0.51 4.01 4.18 1d7oA1 GLY 181 H -0.02 0.15 -0.05 -0.55 8.43 7.97 1d7oA1 GLY 181 HA2 -0.02 0.05 0.66 -0.51 4.01 4.19 1d7oA1 GLY 181 HA3 -0.02 0.09 0.45 -0.51 4.01 4.03 1d7oA1 ALA 182 H -0.02 0.49 0.45 -0.55 8.40 8.78 1d7oA1 ALA 182 HA -0.01 0.16 0.86 -0.75 4.34 4.60 1d7oA1 ALA 182 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 1d7oA1 SER 183 H 0.02 0.60 0.44 -0.55 8.46 8.98 1d7oA1 SER 183 HA 0.04 0.27 1.21 -0.75 4.49 5.26 1d7oA1 SER 183 HB2 0.22 -0.02 0.14 -0.04 3.95 4.24 1d7oA1 SER 183 HB3 0.07 -0.02 -0.05 -0.04 3.93 3.89 1d7oA1 ILE 184 H 0.08 0.52 0.47 -0.55 8.25 8.77 1d7oA1 ILE 184 HA -0.05 0.37 0.92 -0.75 4.18 4.67 1d7oA1 ILE 184 HB -0.02 0.12 -0.30 -0.04 1.89 1.64 1d7oA1 ILE 184 HG12 -0.04 -0.10 -0.09 -0.04 1.49 1.21 1d7oA1 ILE 184 HG13 -0.07 0.03 0.06 -0.04 1.21 1.19 1d7oA1 ILE 184 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1d7oA1 ILE 184 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 1d7oA1 SER 185 H -0.15 0.36 0.46 -0.55 8.46 8.58 1d7oA1 SER 185 HA 0.01 0.34 1.02 -0.75 4.49 5.10 1d7oA1 SER 185 HB2 -0.26 0.01 0.17 -0.04 3.95 3.83 1d7oA1 SER 185 HB3 -0.70 0.01 -0.00 -0.04 3.93 3.20 1d7oA1 LEU 186 H 0.03 0.28 0.28 -0.55 8.37 8.42 1d7oA1 LEU 186 HA -0.08 0.20 1.21 -0.75 4.35 4.92 1d7oA1 LEU 186 HB2 0.03 -0.05 0.19 -0.04 1.64 1.77 1d7oA1 LEU 186 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 1d7oA1 LEU 186 HG -0.16 -0.08 0.01 -0.04 1.64 1.36 1d7oA1 LEU 186 HD13 -0.14 0.05 -0.06 -0.04 0.93 0.73 1d7oA1 LEU 186 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1d7oA1 THR 187 H -0.06 0.68 0.28 -0.55 8.28 8.63 1d7oA1 THR 187 HA 0.04 0.22 0.95 -0.75 4.39 4.84 1d7oA1 THR 187 HB -0.07 0.04 -0.19 -0.04 4.32 4.07 1d7oA1 THR 187 HG23 -0.10 0.00 -0.34 -0.04 1.22 0.73 1d7oA1 TYR 188 H 0.06 0.31 0.20 -0.55 8.29 8.31 1d7oA1 TYR 188 HA -0.03 0.23 0.70 -0.75 4.56 4.70 1d7oA1 TYR 188 HB2 -0.01 0.17 -0.22 -0.04 3.06 2.96 1d7oA1 TYR 188 HB3 -0.15 -0.05 -0.02 -0.04 2.98 2.71 1d7oA1 TYR 188 HD2 -0.59 0.20 0.04 -0.04 7.15 6.76 1d7oA1 TYR 188 HE2 -0.15 0.04 -0.03 -0.04 6.85 6.67 1d7oA1 ILE 189 H -0.68 0.28 0.08 -0.55 8.25 7.38 1d7oA1 ILE 189 HA -0.15 0.07 0.32 -0.75 4.18 3.67 1d7oA1 ILE 189 HB -0.18 0.02 0.05 -0.04 1.89 1.74 1d7oA1 ILE 189 HG12 -0.13 0.10 -0.06 -0.04 1.49 1.36 1d7oA1 ILE 189 HG13 -0.13 -0.10 0.08 -0.04 1.21 1.02 1d7oA1 ILE 189 HG23 -0.57 0.02 -0.16 -0.04 0.93 0.18 1d7oA1 ILE 189 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 1d7oA1 ALA 190 H -0.82 0.05 -0.46 -0.55 8.40 6.63 1d7oA1 ALA 190 HA -0.16 0.30 0.41 -0.75 4.34 4.13 1d7oA1 ALA 190 HB3 -0.18 -0.01 0.06 -0.04 1.41 1.24 1d7oA1 SER 191 H -0.10 0.28 -0.37 -0.55 8.46 7.72 1d7oA1 SER 191 HA 0.01 0.12 0.50 -0.75 4.49 4.37 1d7oA1 SER 191 HB2 -0.00 -0.01 -0.14 -0.04 3.95 3.75 1d7oA1 SER 191 HB3 -0.00 -0.11 -0.13 -0.04 3.93 3.65 1d7oA1 GLU 192 H -0.06 0.27 -0.11 -0.55 8.60 8.16 1d7oA1 GLU 192 HA -0.01 0.19 0.87 -0.75 4.29 4.58 1d7oA1 GLU 192 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1d7oA1 GLU 192 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1d7oA1 GLU 192 HG2 0.01 0.04 -0.11 -0.04 2.34 2.24 1d7oA1 GLU 192 HG3 0.01 -0.12 -0.08 -0.04 2.34 2.10 1d7oA1 ARG 193 H -0.07 0.45 0.09 -0.55 8.46 8.39 1d7oA1 ARG 193 HA -0.02 0.15 0.74 -0.75 4.34 4.46 1d7oA1 ARG 193 HB2 -0.08 -0.06 -0.15 -0.04 1.90 1.56 1d7oA1 ARG 193 HB3 -0.04 0.03 -0.00 -0.04 1.80 1.74 1d7oA1 ARG 193 HG2 -0.04 -0.11 -0.81 -0.04 1.67 0.67 1d7oA1 ARG 193 HG3 -0.07 -0.04 -0.11 -0.04 1.67 1.41 1d7oA1 ARG 193 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.15 1d7oA1 ARG 193 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 1d7oA1 ILE 194 H -0.01 0.17 0.08 -0.55 8.25 7.94 1d7oA1 ILE 194 HA 0.01 0.05 0.50 -0.75 4.18 4.00 1d7oA1 ILE 194 HB 0.01 0.03 0.14 -0.04 1.89 2.02 1d7oA1 ILE 194 HG12 0.02 -0.00 -0.04 -0.04 1.49 1.43 1d7oA1 ILE 194 HG13 0.01 -0.00 0.02 -0.04 1.21 1.20 1d7oA1 ILE 194 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1d7oA1 ILE 194 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1d7oA1 ILE 195 H 0.04 0.19 0.12 -0.55 8.25 8.06 1d7oA1 ILE 195 HA 0.03 0.26 0.84 -0.75 4.18 4.55 1d7oA1 ILE 195 HB 0.12 -0.10 0.16 -0.04 1.89 2.03 1d7oA1 ILE 195 HG12 -0.10 0.12 -0.41 -0.04 1.49 1.06 1d7oA1 ILE 195 HG13 -0.17 -0.15 -0.15 -0.04 1.21 0.71 1d7oA1 ILE 195 HG23 0.33 0.02 -0.14 -0.04 0.93 1.10 1d7oA1 ILE 195 HD13 -0.07 0.05 -0.16 -0.04 0.88 0.67 1d7oA1 PRO 196 HA 0.07 -0.04 0.43 -0.51 4.44 4.39 1d7oA1 PRO 196 HB2 0.07 0.04 -0.00 -0.04 2.28 2.35 1d7oA1 PRO 196 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1d7oA1 PRO 196 HG2 0.03 0.08 0.03 -0.04 2.03 2.13 1d7oA1 PRO 196 HG3 0.04 0.03 -0.02 -0.04 2.03 2.03 1d7oA1 PRO 196 HD2 0.04 0.12 0.14 -0.04 3.68 3.93 1d7oA1 PRO 196 HD3 0.03 0.32 -0.06 -0.04 3.65 3.89 1d7oA1 GLY 197 H 0.05 0.08 0.08 -0.55 8.43 8.10 1d7oA1 GLY 197 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1d7oA1 GLY 197 HA3 0.13 0.16 0.64 -0.51 4.01 4.42 1d7oA1 TYR 198 H 0.12 0.49 -0.26 -0.55 8.29 8.09 1d7oA1 TYR 198 HA -0.39 0.11 0.72 -0.75 4.56 4.24 1d7oA1 TYR 198 HB2 0.04 0.05 0.00 -0.04 3.06 3.10 1d7oA1 TYR 198 HB3 0.04 0.01 0.24 -0.04 2.98 3.23 1d7oA1 TYR 198 HD2 -0.14 -0.03 -0.07 -0.04 7.15 6.87 1d7oA1 TYR 198 HE2 -0.03 0.05 -0.24 -0.04 6.85 6.60 1d7oA1 GLY 199 H -0.20 0.59 -0.06 -0.55 8.43 8.22 1d7oA1 GLY 199 HA2 -0.02 -0.02 0.65 -0.51 4.01 4.11 1d7oA1 GLY 199 HA3 -0.06 0.33 0.28 -0.51 4.01 4.05 1d7oA1 GLY 200 H -0.02 0.50 0.07 -0.55 8.43 8.44 1d7oA1 GLY 200 HA2 0.01 0.06 0.17 -0.51 4.01 3.74 1d7oA1 GLY 200 HA3 -0.06 -0.08 -0.23 -0.51 4.01 3.14 1d7oA1 GLY 201 H 0.00 0.10 -0.32 -0.55 8.43 7.66 1d7oA1 GLY 201 HA2 -0.12 -0.00 0.30 -0.51 4.01 3.68 1d7oA1 GLY 201 HA3 -0.32 0.19 0.60 -0.51 4.01 3.97 1d7oA1 MET 202 H -0.14 0.49 -0.33 -0.55 8.47 7.94 1d7oA1 MET 202 HA -0.12 0.10 0.43 -0.75 4.52 4.18 1d7oA1 MET 202 HB2 -0.55 0.17 -0.01 -0.04 2.15 1.72 1d7oA1 MET 202 HB3 -0.51 -0.01 -0.06 -0.04 2.03 1.41 1d7oA1 MET 202 HG2 -0.24 0.00 -0.06 -0.04 2.63 2.30 1d7oA1 MET 202 HG3 -0.41 -0.00 -0.04 -0.04 2.56 2.06 1d7oA1 MET 202 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.97 1d7oA1 SER 203 H 0.07 0.15 -0.16 -0.55 8.46 7.97 1d7oA1 SER 203 HA 0.27 0.04 0.22 -0.75 4.49 4.27 1d7oA1 SER 203 HB2 0.10 0.31 -0.04 -0.04 3.95 4.28 1d7oA1 SER 203 HB3 0.22 0.10 0.11 -0.04 3.93 4.32 1d7oA1 SER 204 H -0.02 -0.06 -0.40 -0.55 8.46 7.43 1d7oA1 SER 204 HA 0.00 0.12 0.37 -0.75 4.49 4.23 1d7oA1 SER 204 HB2 -0.44 0.17 0.07 -0.04 3.95 3.71 1d7oA1 SER 204 HB3 -0.09 0.04 0.05 -0.04 3.93 3.89 1d7oA1 ALA 205 H -0.10 0.43 -0.30 -0.55 8.40 7.88 1d7oA1 ALA 205 HA -0.06 0.00 0.42 -0.75 4.34 3.95 1d7oA1 ALA 205 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1d7oA1 LYS 206 H 0.07 0.55 -0.16 -0.55 8.42 8.33 1d7oA1 LYS 206 HA 0.03 0.08 0.52 -0.75 4.32 4.20 1d7oA1 LYS 206 HB2 0.10 0.09 0.14 -0.04 1.87 2.16 1d7oA1 LYS 206 HB3 0.05 -0.09 0.13 -0.04 1.79 1.84 1d7oA1 LYS 206 HG2 0.24 0.16 0.05 -0.04 1.46 1.88 1d7oA1 LYS 206 HG3 0.24 -0.10 0.03 -0.04 1.46 1.59 1d7oA1 LYS 206 HD2 0.07 -0.07 0.16 -0.04 1.69 1.81 1d7oA1 LYS 206 HD3 0.07 0.05 -0.02 -0.04 1.68 1.74 1d7oA1 LYS 206 HE2 0.18 -0.06 -0.03 -0.04 2.99 3.04 1d7oA1 LYS 206 HE3 0.21 -0.08 -0.08 -0.04 2.99 3.00 1d7oA1 ALA 207 H 0.02 0.51 -0.20 -0.55 8.40 8.18 1d7oA1 ALA 207 HA -0.00 0.01 0.41 -0.75 4.34 4.00 1d7oA1 ALA 207 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 1d7oA1 ALA 208 H -0.00 0.46 -0.14 -0.55 8.40 8.17 1d7oA1 ALA 208 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1d7oA1 ALA 208 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1d7oA1 LEU 209 H -0.02 0.60 -0.10 -0.55 8.37 8.30 1d7oA1 LEU 209 HA -0.05 -0.01 0.40 -0.75 4.35 3.94 1d7oA1 LEU 209 HB2 -0.05 0.07 0.19 -0.04 1.64 1.81 1d7oA1 LEU 209 HB3 -0.05 0.05 0.19 -0.04 1.64 1.79 1d7oA1 LEU 209 HG -0.23 -0.05 -0.25 -0.04 1.64 1.07 1d7oA1 LEU 209 HD13 -0.36 0.02 0.09 -0.04 0.93 0.64 1d7oA1 LEU 209 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1d7oA1 GLU 210 H -0.04 0.55 -0.24 -0.55 8.60 8.32 1d7oA1 GLU 210 HA -0.10 0.03 0.40 -0.75 4.29 3.87 1d7oA1 GLU 210 HB2 -0.03 0.10 0.09 -0.04 2.09 2.20 1d7oA1 GLU 210 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.85 1d7oA1 GLU 210 HG2 -0.10 -0.06 -0.09 -0.04 2.34 2.05 1d7oA1 GLU 210 HG3 -0.06 0.16 0.04 -0.04 2.34 2.44 1d7oA1 SER 211 H -0.02 0.52 -0.12 -0.55 8.46 8.30 1d7oA1 SER 211 HA -0.01 0.04 0.46 -0.75 4.49 4.24 1d7oA1 SER 211 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 1d7oA1 SER 211 HB3 0.01 0.08 0.18 -0.04 3.93 4.16 1d7oA1 ASP 212 H -0.00 0.68 -0.14 -0.55 8.40 8.40 1d7oA1 ASP 212 HA 0.04 -0.02 0.41 -0.75 4.63 4.31 1d7oA1 ASP 212 HB2 0.03 0.11 0.07 -0.04 2.71 2.88 1d7oA1 ASP 212 HB3 0.10 -0.06 -0.01 -0.04 2.70 2.68 1d7oA1 THR 213 H -0.05 0.40 -0.43 -0.55 8.28 7.65 1d7oA1 THR 213 HA -0.02 -0.00 0.29 -0.75 4.39 3.91 1d7oA1 THR 213 HB -0.08 0.23 0.04 -0.04 4.32 4.47 1d7oA1 THR 213 HG23 -0.08 -0.02 -0.36 -0.04 1.22 0.71 1d7oA1 ARG 214 H -0.01 0.35 -0.26 -0.55 8.46 7.99 1d7oA1 ARG 214 HA 0.02 0.05 0.54 -0.75 4.34 4.20 1d7oA1 ARG 214 HB2 0.01 0.13 0.25 -0.04 1.90 2.24 1d7oA1 ARG 214 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1d7oA1 ARG 214 HG2 -0.01 0.22 0.16 -0.04 1.67 2.00 1d7oA1 ARG 214 HG3 -0.02 0.08 0.10 -0.04 1.67 1.79 1d7oA1 ARG 214 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.19 1d7oA1 ARG 214 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.20 1d7oA1 VAL 215 H 0.04 0.52 0.02 -0.55 8.24 8.27 1d7oA1 VAL 215 HA 0.10 0.02 0.41 -0.75 4.13 3.91 1d7oA1 VAL 215 HB 0.06 0.02 0.15 -0.04 2.12 2.31 1d7oA1 VAL 215 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.93 1d7oA1 VAL 215 HG23 0.03 0.03 0.05 -0.04 0.95 1.03 1d7oA1 LEU 216 H 0.08 0.78 -0.16 -0.55 8.37 8.52 1d7oA1 LEU 216 HA 0.06 -0.06 0.50 -0.75 4.35 4.10 1d7oA1 LEU 216 HB2 0.15 0.13 0.04 -0.04 1.64 1.92 1d7oA1 LEU 216 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 1d7oA1 LEU 216 HG 0.08 0.01 0.04 -0.04 1.64 1.74 1d7oA1 LEU 216 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 1d7oA1 LEU 216 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1d7oA1 ALA 217 H 0.07 0.45 -0.31 -0.55 8.40 8.07 1d7oA1 ALA 217 HA 0.04 0.03 0.47 -0.75 4.34 4.13 1d7oA1 ALA 217 HB3 0.05 0.05 0.21 -0.04 1.41 1.67 1d7oA1 PHE 218 H 0.21 0.40 -0.16 -0.55 8.34 8.24 1d7oA1 PHE 218 HA -0.00 0.06 0.50 -0.75 4.62 4.43 1d7oA1 PHE 218 HB2 0.00 -0.01 0.12 -0.04 3.15 3.21 1d7oA1 PHE 218 HB3 0.00 0.17 0.26 -0.04 3.06 3.45 1d7oA1 PHE 218 HD2 0.00 0.02 0.03 -0.04 7.28 7.28 1d7oA1 PHE 218 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1d7oA1 PHE 218 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.24 1d7oA1 GLU 219 H 0.07 0.53 0.09 -0.55 8.60 8.74 1d7oA1 GLU 219 HA -0.44 0.02 0.36 -0.75 4.29 3.48 1d7oA1 GLU 219 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1d7oA1 GLU 219 HB3 -0.07 -0.01 0.00 -0.04 1.99 1.87 1d7oA1 GLU 219 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1d7oA1 GLU 219 HG3 0.16 0.15 0.06 -0.04 2.34 2.67 1d7oA1 ALA 220 H -0.04 0.72 0.01 -0.55 8.40 8.53 1d7oA1 ALA 220 HA -0.07 0.05 0.55 -0.75 4.34 4.11 1d7oA1 ALA 220 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 1d7oA1 GLY 221 H -0.06 0.33 -0.38 -0.55 8.43 7.78 1d7oA1 GLY 221 HA2 -0.03 0.02 0.50 -0.51 4.01 3.98 1d7oA1 GLY 221 HA3 -0.03 0.18 0.42 -0.51 4.01 4.07 1d7oA1 ARG 222 H -0.22 0.69 0.02 -0.55 8.46 8.39 1d7oA1 ARG 222 HA -0.09 0.04 0.50 -0.75 4.34 4.04 1d7oA1 ARG 222 HB2 -0.43 0.09 0.11 -0.04 1.90 1.63 1d7oA1 ARG 222 HB3 -0.18 -0.07 0.04 -0.04 1.80 1.55 1d7oA1 ARG 222 HG2 -0.23 0.06 0.10 -0.04 1.67 1.56 1d7oA1 ARG 222 HG3 -0.24 -0.09 0.03 -0.04 1.67 1.34 1d7oA1 ARG 222 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 1d7oA1 ARG 222 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 1d7oA1 LYS 223 H -0.14 0.32 -0.36 -0.55 8.42 7.68 1d7oA1 LYS 223 HA -0.08 0.10 0.74 -0.75 4.32 4.32 1d7oA1 LYS 223 HB2 -0.11 -0.06 0.11 -0.04 1.87 1.77 1d7oA1 LYS 223 HB3 -0.09 0.02 0.14 -0.04 1.79 1.83 1d7oA1 LYS 223 HG2 -0.05 0.06 -0.20 -0.04 1.46 1.23 1d7oA1 LYS 223 HG3 -0.06 -0.05 0.08 -0.04 1.46 1.40 1d7oA1 LYS 223 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.52 1d7oA1 LYS 223 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 1d7oA1 LYS 223 HE2 -0.07 0.03 0.00 -0.04 2.99 2.91 1d7oA1 LYS 223 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.81 1d7oA1 GLN 224 H -0.06 0.61 0.02 -0.55 8.47 8.49 1d7oA1 GLN 224 HA -0.03 0.17 0.82 -0.75 4.36 4.57 1d7oA1 GLN 224 HB2 -0.04 -0.07 -0.35 -0.04 2.15 1.65 1d7oA1 GLN 224 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.90 1d7oA1 GLN 224 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 1d7oA1 GLN 224 HG3 -0.02 -0.03 0.17 -0.04 2.39 2.47 1d7oA1 GLN 224 HE21 -0.01 0.03 0.09 -0.04 6.97 7.03 1d7oA1 GLN 224 HE22 -0.01 0.40 0.13 -0.04 7.69 8.18 1d7oA1 ASN 225 H -0.04 0.40 0.08 -0.55 8.53 8.42 1d7oA1 ASN 225 HA -0.03 0.13 0.44 -0.75 4.76 4.55 1d7oA1 ASN 225 HB2 -0.02 0.06 -0.09 -0.04 2.88 2.79 1d7oA1 ASN 225 HB3 -0.02 -0.05 0.31 -0.04 2.79 2.98 1d7oA1 ASN 225 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.94 1d7oA1 ASN 225 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.73 1d7oA1 ILE 226 H -0.03 0.25 -0.15 -0.55 8.25 7.78 1d7oA1 ILE 226 HA -0.02 0.34 0.77 -0.75 4.18 4.52 1d7oA1 ILE 226 HB -0.02 -0.14 -0.15 -0.04 1.89 1.54 1d7oA1 ILE 226 HG12 -0.03 -0.06 -0.37 -0.04 1.49 0.99 1d7oA1 ILE 226 HG13 -0.02 -0.05 -0.15 -0.04 1.21 0.95 1d7oA1 ILE 226 HG23 -0.00 -0.00 -0.35 -0.04 0.93 0.53 1d7oA1 ILE 226 HD13 -0.02 0.03 -0.26 -0.04 0.88 0.59 1d7oA1 ARG 227 H -0.02 0.65 0.29 -0.55 8.46 8.83 1d7oA1 ARG 227 HA -0.01 0.03 0.70 -0.75 4.34 4.32 1d7oA1 ARG 227 HB2 -0.03 0.08 0.15 -0.04 1.90 2.06 1d7oA1 ARG 227 HB3 -0.03 0.03 0.09 -0.04 1.80 1.85 1d7oA1 ARG 227 HG2 -0.02 -0.11 -0.11 -0.04 1.67 1.39 1d7oA1 ARG 227 HG3 -0.02 0.01 -0.13 -0.04 1.67 1.49 1d7oA1 ARG 227 HD2 -0.04 0.21 -0.09 -0.04 3.22 3.26 1d7oA1 ARG 227 HD3 -0.04 0.08 -0.06 -0.04 3.22 3.15 1d7oA1 VAL 228 H 0.01 0.09 0.26 -0.55 8.24 8.05 1d7oA1 VAL 228 HA 0.04 0.24 0.98 -0.75 4.13 4.63 1d7oA1 VAL 228 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 1d7oA1 VAL 228 HG13 0.14 -0.03 -0.15 -0.04 0.97 0.89 1d7oA1 VAL 228 HG23 0.07 0.04 -0.41 -0.04 0.95 0.60 1d7oA1 ASN 229 H -0.03 0.56 0.31 -0.55 8.53 8.82 1d7oA1 ASN 229 HA -0.06 0.10 0.88 -0.75 4.76 4.93 1d7oA1 ASN 229 HB2 -0.05 0.08 -0.02 -0.04 2.88 2.85 1d7oA1 ASN 229 HB3 -0.06 0.01 0.02 -0.04 2.79 2.72 1d7oA1 ASN 229 HD21 -0.03 0.48 -0.11 -0.04 7.03 7.32 1d7oA1 ASN 229 HD22 -0.04 0.11 -0.14 -0.04 7.74 7.63 1d7oA1 THR 230 H -0.11 0.75 0.37 -0.55 8.28 8.75 1d7oA1 THR 230 HA -0.14 0.10 1.01 -0.75 4.39 4.60 1d7oA1 THR 230 HB -0.21 0.04 -0.23 -0.04 4.32 3.87 1d7oA1 THR 230 HG23 -0.14 0.01 -0.10 -0.04 1.22 0.94 1d7oA1 ILE 231 H -0.12 0.63 0.38 -0.55 8.25 8.59 1d7oA1 ILE 231 HA -0.14 0.25 1.06 -0.75 4.18 4.59 1d7oA1 ILE 231 HB -0.12 0.00 0.20 -0.04 1.89 1.93 1d7oA1 ILE 231 HG12 -0.06 0.04 -0.09 -0.04 1.49 1.33 1d7oA1 ILE 231 HG13 -0.07 0.00 -0.22 -0.04 1.21 0.88 1d7oA1 ILE 231 HG23 -0.13 -0.02 -0.23 -0.04 0.93 0.52 1d7oA1 ILE 231 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.64 1d7oA1 SER 232 H -0.26 0.68 0.06 -0.55 8.46 8.40 1d7oA1 SER 232 HA -0.07 0.05 0.45 -0.75 4.49 4.17 1d7oA1 SER 232 HB2 -0.32 0.02 -0.19 -0.04 3.95 3.42 1d7oA1 SER 232 HB3 -0.50 -0.02 -0.05 -0.04 3.93 3.31 1d7oA1 ALA 233 H -0.00 0.44 0.19 -0.55 8.40 8.48 1d7oA1 ALA 233 HA -0.01 0.18 0.77 -0.75 4.34 4.53 1d7oA1 ALA 233 HB3 -0.23 -0.00 0.08 -0.04 1.41 1.21 1d7oA1 GLY 234 H 0.10 0.31 0.26 -0.55 8.43 8.56 1d7oA1 GLY 234 HA2 0.22 0.07 0.56 -0.51 4.01 4.35 1d7oA1 GLY 234 HA3 0.14 0.04 0.37 -0.51 4.01 4.05 1d7oA1 PRO 235 HA 0.03 -0.02 0.45 -0.51 4.44 4.40 1d7oA1 PRO 235 HB2 -0.01 0.07 -0.13 -0.04 2.28 2.16 1d7oA1 PRO 235 HB3 -0.05 -0.03 0.00 -0.04 2.02 1.90 1d7oA1 PRO 235 HG2 0.06 0.05 0.04 -0.04 2.03 2.15 1d7oA1 PRO 235 HG3 0.05 0.16 -0.19 -0.04 2.03 2.00 1d7oA1 PRO 235 HD2 0.12 0.10 0.20 -0.04 3.68 4.06 1d7oA1 PRO 235 HD3 0.16 0.10 0.15 -0.04 3.65 4.02 1d7oA1 LEU 236 H -0.01 0.06 0.16 -0.55 8.37 8.03 1d7oA1 LEU 236 HA 0.03 0.25 0.95 -0.75 4.35 4.83 1d7oA1 LEU 236 HB2 -0.30 0.03 -0.04 -0.04 1.64 1.29 1d7oA1 LEU 236 HB3 -0.31 -0.06 0.15 -0.04 1.64 1.38 1d7oA1 LEU 236 HG -0.18 0.04 -0.28 -0.04 1.64 1.17 1d7oA1 LEU 236 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.74 1d7oA1 LEU 236 HD23 -0.79 -0.01 -0.09 -0.04 0.89 -0.04 1d7oA1 GLY 237 H 0.00 0.37 0.26 -0.55 8.43 8.51 1d7oA1 GLY 237 HA2 -0.03 -0.06 0.36 -0.51 4.01 3.77 1d7oA1 GLY 237 HA3 -0.03 0.19 0.84 -0.51 4.01 4.50 1d7oA1 SER 238 H -0.02 0.09 0.13 -0.55 8.46 8.11 1d7oA1 SER 238 HA -0.03 0.15 0.77 -0.75 4.49 4.63 1d7oA1 SER 238 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.99 1d7oA1 SER 238 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.89 1d7oA1 ARG 239 H -0.10 0.11 0.09 -0.55 8.46 8.00 1d7oA1 ARG 239 HA -0.05 -0.00 0.44 -0.75 4.34 3.98 1d7oA1 ARG 239 HB2 -0.14 0.02 0.04 -0.04 1.90 1.78 1d7oA1 ARG 239 HB3 -0.10 0.06 0.04 -0.04 1.80 1.76 1d7oA1 ARG 239 HG2 -0.15 0.03 -0.13 -0.04 1.67 1.39 1d7oA1 ARG 239 HG3 -0.17 -0.12 0.03 -0.04 1.67 1.37 1d7oA1 ARG 239 HD2 -1.00 0.03 -0.04 -0.04 3.22 2.17 1d7oA1 ARG 239 HD3 -0.44 -0.02 0.00 -0.04 3.22 2.73 1d7oA1 ALA 240 H -0.03 0.07 0.12 -0.55 8.40 8.02 1d7oA1 ALA 240 HA -0.02 0.12 0.57 -0.75 4.34 4.25 1d7oA1 ALA 240 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 1d7oA1 ALA 241 H -0.02 0.15 0.10 -0.55 8.40 8.08 1d7oA1 ALA 241 HA -0.02 0.12 0.40 -0.75 4.34 4.09 1d7oA1 ALA 241 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1d7oA1 LYS 242 H -0.01 0.02 -0.33 -0.55 8.42 7.55 1d7oA1 LYS 242 HA -0.00 0.17 0.54 -0.75 4.32 4.27 1d7oA1 LYS 242 HB2 -0.00 0.07 -0.18 -0.04 1.87 1.71 1d7oA1 LYS 242 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1d7oA1 LYS 242 HG2 0.01 -0.01 -0.25 -0.04 1.46 1.16 1d7oA1 LYS 242 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 1d7oA1 LYS 242 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1d7oA1 LYS 242 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 1d7oA1 LYS 242 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1d7oA1 LYS 242 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1d7oA1 ALA 243 H -0.00 0.25 -0.08 -0.55 8.40 8.02 1d7oA1 ALA 243 HA -0.00 -0.08 0.36 -0.75 4.34 3.87 1d7oA1 ALA 243 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 1d7oA1 ILE 244 H 0.01 0.24 0.25 -0.55 8.25 8.20 1d7oA1 ILE 244 HA 0.02 0.06 0.57 -0.75 4.18 4.08 1d7oA1 ILE 244 HB 0.02 -0.04 0.02 -0.04 1.89 1.85 1d7oA1 ILE 244 HG12 0.01 0.12 0.22 -0.04 1.49 1.80 1d7oA1 ILE 244 HG13 0.01 -0.08 0.07 -0.04 1.21 1.17 1d7oA1 ILE 244 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 1d7oA1 ILE 244 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1d7oA1 GLY 245 H 0.04 0.17 0.07 -0.55 8.43 8.17 1d7oA1 GLY 245 HA2 0.07 0.07 0.40 -0.51 4.01 4.05 1d7oA1 GLY 245 HA3 0.05 0.20 0.85 -0.51 4.01 4.61 1d7oA1 PHE 246 H 0.21 0.20 0.15 -0.55 8.34 8.35 1d7oA1 PHE 246 HA 0.02 0.13 0.31 -0.75 4.62 4.33 1d7oA1 PHE 246 HB2 0.02 0.07 0.14 -0.04 3.15 3.34 1d7oA1 PHE 246 HB3 0.01 -0.06 0.16 -0.04 3.06 3.13 1d7oA1 PHE 246 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 1d7oA1 PHE 246 HE2 0.05 0.09 -0.12 -0.04 7.38 7.36 1d7oA1 PHE 246 HZ 0.16 -0.01 -0.12 -0.04 7.32 7.31 1d7oA1 ILE 247 H 0.13 0.10 -0.08 -0.55 8.25 7.86 1d7oA1 ILE 247 HA -0.25 0.10 0.33 -0.75 4.18 3.61 1d7oA1 ILE 247 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 1d7oA1 ILE 247 HG12 0.13 0.03 0.00 -0.04 1.49 1.61 1d7oA1 ILE 247 HG13 0.26 -0.08 0.05 -0.04 1.21 1.39 1d7oA1 ILE 247 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 1d7oA1 ILE 247 HD13 0.04 0.02 0.02 -0.04 0.88 0.93 1d7oA1 ASP 248 H -0.02 0.11 -0.29 -0.55 8.40 7.66 1d7oA1 ASP 248 HA -0.03 0.12 0.36 -0.75 4.63 4.33 1d7oA1 ASP 248 HB2 -0.00 0.10 -0.12 -0.04 2.71 2.65 1d7oA1 ASP 248 HB3 -0.01 -0.09 -0.04 -0.04 2.70 2.52 1d7oA1 THR 249 H -0.05 0.47 -0.28 -0.55 8.28 7.86 1d7oA1 THR 249 HA 0.00 0.08 0.56 -0.75 4.39 4.28 1d7oA1 THR 249 HB 0.01 0.01 0.01 -0.04 4.32 4.31 1d7oA1 THR 249 HG23 0.01 0.10 -0.15 -0.04 1.22 1.14 1d7oA1 MET 250 H -0.20 0.36 -0.30 -0.55 8.47 7.78 1d7oA1 MET 250 HA -0.07 0.04 0.44 -0.75 4.52 4.18 1d7oA1 MET 250 HB2 -0.30 0.05 0.10 -0.04 2.15 1.96 1d7oA1 MET 250 HB3 -0.16 -0.04 0.04 -0.04 2.03 1.83 1d7oA1 MET 250 HG2 -0.79 0.37 0.10 -0.04 2.63 2.27 1d7oA1 MET 250 HG3 -1.12 -0.09 -0.05 -0.04 2.56 1.26 1d7oA1 MET 250 HE3 -0.11 -0.01 0.00 -0.04 2.10 1.94 1d7oA1 ILE 251 H -0.04 0.39 -0.28 -0.55 8.25 7.78 1d7oA1 ILE 251 HA 0.04 0.08 0.45 -0.75 4.18 4.00 1d7oA1 ILE 251 HB -0.01 0.03 0.07 -0.04 1.89 1.94 1d7oA1 ILE 251 HG12 0.01 0.07 -0.29 -0.04 1.49 1.23 1d7oA1 ILE 251 HG13 -0.03 0.08 -0.10 -0.04 1.21 1.12 1d7oA1 ILE 251 HG23 -0.00 0.03 -0.44 -0.04 0.93 0.47 1d7oA1 ILE 251 HD13 -0.02 0.02 -0.39 -0.04 0.88 0.45 1d7oA1 GLU 252 H 0.03 0.37 -0.21 -0.55 8.60 8.24 1d7oA1 GLU 252 HA 0.06 0.04 0.40 -0.75 4.29 4.04 1d7oA1 GLU 252 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 1d7oA1 GLU 252 HB3 0.06 0.13 0.17 -0.04 1.99 2.31 1d7oA1 GLU 252 HG2 0.04 -0.00 -0.02 -0.04 2.34 2.32 1d7oA1 GLU 252 HG3 0.06 -0.00 -0.16 -0.04 2.34 2.21 1d7oA1 TYR 253 H 0.17 0.57 -0.09 -0.55 8.29 8.40 1d7oA1 TYR 253 HA 0.03 0.02 0.38 -0.75 4.56 4.24 1d7oA1 TYR 253 HB2 -0.00 0.05 0.10 -0.04 3.06 3.16 1d7oA1 TYR 253 HB3 -0.01 0.02 0.13 -0.04 2.98 3.09 1d7oA1 TYR 253 HD2 0.01 0.03 -0.22 -0.04 7.15 6.93 1d7oA1 TYR 253 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1d7oA1 SER 254 H 0.21 0.51 -0.24 -0.55 8.46 8.39 1d7oA1 SER 254 HA 0.14 0.00 0.39 -0.75 4.49 4.27 1d7oA1 SER 254 HB2 0.16 -0.04 0.15 -0.04 3.95 4.17 1d7oA1 SER 254 HB3 0.12 0.12 0.19 -0.04 3.93 4.32 1d7oA1 TYR 255 H 0.19 0.44 -0.21 -0.55 8.29 8.16 1d7oA1 TYR 255 HA -0.00 0.07 0.48 -0.75 4.56 4.35 1d7oA1 TYR 255 HB2 0.01 0.02 0.11 -0.04 3.06 3.16 1d7oA1 TYR 255 HB3 -0.00 0.09 0.19 -0.04 2.98 3.22 1d7oA1 TYR 255 HD2 -0.01 0.03 -0.25 -0.04 7.15 6.89 1d7oA1 TYR 255 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 1d7oA1 ASN 256 H 0.05 0.46 -0.17 -0.55 8.53 8.33 1d7oA1 ASN 256 HA -0.14 0.04 0.43 -0.75 4.76 4.33 1d7oA1 ASN 256 HB2 -0.14 0.08 0.11 -0.04 2.88 2.88 1d7oA1 ASN 256 HB3 -0.11 -0.10 -0.10 -0.04 2.79 2.45 1d7oA1 ASN 256 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 1d7oA1 ASN 256 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.58 1d7oA1 ASN 257 H -0.18 0.41 -0.19 -0.55 8.53 8.02 1d7oA1 ASN 257 HA -0.16 0.27 1.22 -0.75 4.76 5.33 1d7oA1 ASN 257 HB2 -0.44 0.11 0.07 -0.04 2.88 2.58 1d7oA1 ASN 257 HB3 -0.20 -0.06 0.20 -0.04 2.79 2.69 1d7oA1 ASN 257 HD21 -0.67 -0.10 -0.02 -0.04 7.03 6.19 1d7oA1 ASN 257 HD22 -1.66 0.21 0.06 -0.04 7.74 6.31 1d7oA1 ALA 258 H -0.10 0.44 -0.04 -0.55 8.40 8.15 1d7oA1 ALA 258 HA -0.04 0.01 0.54 -0.75 4.34 4.09 1d7oA1 ALA 258 HB3 -0.03 0.07 0.13 -0.04 1.41 1.55 1d7oA1 PRO 259 HA -0.06 0.05 0.35 -0.51 4.44 4.28 1d7oA1 PRO 259 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 1d7oA1 PRO 259 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1d7oA1 PRO 259 HG2 -0.04 -0.07 0.13 -0.04 2.03 2.01 1d7oA1 PRO 259 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1d7oA1 PRO 259 HD2 -0.03 0.23 0.03 -0.04 3.68 3.87 1d7oA1 PRO 259 HD3 -0.04 0.13 0.04 -0.04 3.65 3.74 1d7oA1 ILE 260 H -0.05 0.28 -0.26 -0.55 8.25 7.68 1d7oA1 ILE 260 HA -0.06 0.10 0.80 -0.75 4.18 4.26 1d7oA1 ILE 260 HB -0.03 -0.01 -0.18 -0.04 1.89 1.63 1d7oA1 ILE 260 HG12 -0.02 0.00 -0.13 -0.04 1.49 1.29 1d7oA1 ILE 260 HG13 -0.04 0.03 0.06 -0.04 1.21 1.22 1d7oA1 ILE 260 HG23 -0.02 0.02 -0.00 -0.04 0.93 0.88 1d7oA1 ILE 260 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1d7oA1 GLN 261 H -0.11 0.12 0.07 -0.55 8.47 8.01 1d7oA1 GLN 261 HA -0.29 0.22 0.82 -0.75 4.36 4.36 1d7oA1 GLN 261 HB2 -0.22 0.03 0.11 -0.04 2.15 2.03 1d7oA1 GLN 261 HB3 -0.23 -0.11 0.19 -0.04 2.02 1.84 1d7oA1 GLN 261 HG2 -1.18 -0.17 -0.04 -0.04 2.40 0.96 1d7oA1 GLN 261 HG3 -0.76 0.75 0.22 -0.04 2.39 2.56 1d7oA1 GLN 261 HE21 -0.15 -0.07 0.06 -0.04 6.97 6.77 1d7oA1 GLN 261 HE22 -0.29 0.17 0.21 -0.04 7.69 7.74 1d7oA1 LYS 262 H -0.07 0.48 0.31 -0.55 8.42 8.58 1d7oA1 LYS 262 HA 0.22 0.00 0.45 -0.75 4.32 4.24 1d7oA1 LYS 262 HB2 0.07 -0.07 0.11 -0.04 1.87 1.93 1d7oA1 LYS 262 HB3 0.04 0.14 -0.11 -0.04 1.79 1.81 1d7oA1 LYS 262 HG2 0.01 0.07 -0.34 -0.04 1.46 1.15 1d7oA1 LYS 262 HG3 0.05 0.11 -0.31 -0.04 1.46 1.27 1d7oA1 LYS 262 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 1d7oA1 LYS 262 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 1d7oA1 LYS 262 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1d7oA1 LYS 262 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1d7oA1 THR 263 H 0.13 0.07 0.12 -0.55 8.28 8.05 1d7oA1 THR 263 HA 0.15 0.23 0.77 -0.75 4.39 4.79 1d7oA1 THR 263 HB 0.05 0.07 0.07 -0.04 4.32 4.47 1d7oA1 THR 263 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 1d7oA1 LEU 264 H 0.07 0.32 0.18 -0.55 8.37 8.40 1d7oA1 LEU 264 HA 0.07 0.14 0.81 -0.75 4.35 4.61 1d7oA1 LEU 264 HB2 0.09 0.03 -0.06 -0.04 1.64 1.67 1d7oA1 LEU 264 HB3 0.10 0.11 0.09 -0.04 1.64 1.91 1d7oA1 LEU 264 HG 0.17 -0.01 -0.24 -0.04 1.64 1.51 1d7oA1 LEU 264 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1d7oA1 LEU 264 HD23 0.15 0.03 -0.13 -0.04 0.89 0.90 1d7oA1 THR 265 H 0.07 0.18 0.12 -0.55 8.28 8.10 1d7oA1 THR 265 HA 0.05 0.22 0.90 -0.75 4.39 4.80 1d7oA1 THR 265 HB 0.05 -0.00 0.09 -0.04 4.32 4.41 1d7oA1 THR 265 HG23 0.04 0.05 -0.17 -0.04 1.22 1.09 1d7oA1 ALA 266 H 0.05 0.24 0.12 -0.55 8.40 8.26 1d7oA1 ALA 266 HA 0.29 0.08 0.38 -0.75 4.34 4.32 1d7oA1 ALA 266 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 1d7oA1 ASP 267 H 0.08 0.15 -0.20 -0.55 8.40 7.88 1d7oA1 ASP 267 HA 0.08 0.10 0.36 -0.75 4.63 4.41 1d7oA1 ASP 267 HB2 0.05 0.08 0.01 -0.04 2.71 2.81 1d7oA1 ASP 267 HB3 0.06 0.08 0.06 -0.04 2.70 2.86 1d7oA1 GLU 268 H 0.08 0.28 -0.45 -0.55 8.60 7.97 1d7oA1 GLU 268 HA 0.04 0.11 0.41 -0.75 4.29 4.09 1d7oA1 GLU 268 HB2 0.08 0.17 0.14 -0.04 2.09 2.44 1d7oA1 GLU 268 HB3 0.04 0.01 -0.00 -0.04 1.99 1.99 1d7oA1 GLU 268 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 1d7oA1 GLU 268 HG3 0.05 -0.08 0.01 -0.04 2.34 2.27 1d7oA1 VAL 269 H 0.10 0.28 -0.23 -0.55 8.24 7.84 1d7oA1 VAL 269 HA -0.04 0.09 0.54 -0.75 4.13 3.96 1d7oA1 VAL 269 HB 0.06 0.07 0.14 -0.04 2.12 2.35 1d7oA1 VAL 269 HG13 -0.41 -0.00 -0.12 -0.04 0.97 0.40 1d7oA1 VAL 269 HG23 -0.22 -0.00 -0.01 -0.04 0.95 0.69 1d7oA1 GLY 270 H 0.08 0.51 -0.04 -0.55 8.43 8.43 1d7oA1 GLY 270 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1d7oA1 GLY 270 HA3 0.04 0.12 0.08 -0.51 4.01 3.74 1d7oA1 ASN 271 H 0.03 0.70 -0.26 -0.55 8.53 8.46 1d7oA1 ASN 271 HA 0.03 0.06 0.41 -0.75 4.76 4.51 1d7oA1 ASN 271 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1d7oA1 ASN 271 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 1d7oA1 ASN 271 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1d7oA1 ASN 271 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.62 1d7oA1 ALA 272 H 0.02 0.27 -0.29 -0.55 8.40 7.86 1d7oA1 ALA 272 HA 0.08 0.05 0.41 -0.75 4.34 4.12 1d7oA1 ALA 272 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1d7oA1 ALA 273 H 0.01 0.56 -0.21 -0.55 8.40 8.21 1d7oA1 ALA 273 HA 0.00 0.02 0.33 -0.75 4.34 3.93 1d7oA1 ALA 273 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.34 1d7oA1 ALA 274 H 0.03 0.51 -0.24 -0.55 8.40 8.15 1d7oA1 ALA 274 HA -0.01 0.02 0.26 -0.75 4.34 3.86 1d7oA1 ALA 274 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1d7oA1 PHE 275 H 0.17 0.42 -0.27 -0.55 8.34 8.11 1d7oA1 PHE 275 HA -0.01 -0.01 0.35 -0.75 4.62 4.20 1d7oA1 PHE 275 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 1d7oA1 PHE 275 HB3 -0.01 0.09 0.14 -0.04 3.06 3.23 1d7oA1 PHE 275 HD2 -0.01 -0.00 -0.09 -0.04 7.28 7.14 1d7oA1 PHE 275 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 1d7oA1 PHE 275 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 1d7oA1 LEU 276 H 0.07 0.54 -0.16 -0.55 8.37 8.27 1d7oA1 LEU 276 HA -0.31 0.03 0.39 -0.75 4.35 3.70 1d7oA1 LEU 276 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 1d7oA1 LEU 276 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.48 1d7oA1 LEU 276 HG 0.21 0.09 0.00 -0.04 1.64 1.90 1d7oA1 LEU 276 HD13 0.01 -0.05 -0.17 -0.04 0.93 0.68 1d7oA1 LEU 276 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1d7oA1 VAL 277 H -0.08 0.40 -0.37 -0.55 8.24 7.64 1d7oA1 VAL 277 HA -0.08 0.17 0.70 -0.75 4.13 4.16 1d7oA1 VAL 277 HB -0.04 -0.02 0.02 -0.04 2.12 2.03 1d7oA1 VAL 277 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 1d7oA1 VAL 277 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 1d7oA1 SER 278 H -0.19 0.32 -0.39 -0.55 8.46 7.65 1d7oA1 SER 278 HA -0.08 0.21 0.70 -0.75 4.49 4.57 1d7oA1 SER 278 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 1d7oA1 SER 278 HB3 -0.07 0.14 0.04 -0.04 3.93 4.01 1d7oA1 PRO 279 HA -0.07 0.17 0.38 -0.51 4.44 4.42 1d7oA1 PRO 279 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 1d7oA1 PRO 279 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1d7oA1 PRO 279 HG2 -0.02 0.06 0.13 -0.04 2.03 2.15 1d7oA1 PRO 279 HG3 -0.03 0.14 0.11 -0.04 2.03 2.20 1d7oA1 PRO 279 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 1d7oA1 PRO 279 HD3 -0.05 0.22 0.24 -0.04 3.65 4.02 1d7oA1 LEU 280 H -0.10 0.10 -0.35 -0.55 8.37 7.47 1d7oA1 LEU 280 HA -0.01 0.06 0.39 -0.75 4.35 4.04 1d7oA1 LEU 280 HB2 -0.12 0.06 -0.02 -0.04 1.64 1.52 1d7oA1 LEU 280 HB3 0.19 -0.03 0.01 -0.04 1.64 1.76 1d7oA1 LEU 280 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 1d7oA1 LEU 280 HD13 0.16 0.01 -0.13 -0.04 0.93 0.94 1d7oA1 LEU 280 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1d7oA1 ALA 281 H -0.33 0.51 -0.43 -0.55 8.40 7.60 1d7oA1 ALA 281 HA -0.25 -0.00 0.60 -0.75 4.34 3.93 1d7oA1 ALA 281 HB3 -0.56 0.07 0.08 -0.04 1.41 0.95 1d7oA1 SER 282 H -0.09 0.38 -0.63 -0.55 8.46 7.58 1d7oA1 SER 282 HA -0.06 0.15 0.28 -0.75 4.49 4.11 1d7oA1 SER 282 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.92 1d7oA1 SER 282 HB3 -0.04 0.08 0.16 -0.04 3.93 4.09 1d7oA1 ALA 283 H -0.02 0.08 -0.47 -0.55 8.40 7.44 1d7oA1 ALA 283 HA -0.01 0.22 0.89 -0.75 4.34 4.70 1d7oA1 ALA 283 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 1d7oA1 ILE 284 H -0.03 0.70 -0.13 -0.55 8.25 8.24 1d7oA1 ILE 284 HA 0.00 0.12 1.03 -0.75 4.18 4.57 1d7oA1 ILE 284 HB -0.04 0.16 0.15 -0.04 1.89 2.13 1d7oA1 ILE 284 HG12 0.04 0.00 -0.12 -0.04 1.49 1.37 1d7oA1 ILE 284 HG13 0.02 -0.10 -0.22 -0.04 1.21 0.87 1d7oA1 ILE 284 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.73 1d7oA1 ILE 284 HD13 0.14 -0.01 -0.05 -0.04 0.88 0.92 1d7oA1 THR 285 H 0.00 0.31 0.15 -0.55 8.28 8.20 1d7oA1 THR 285 HA -0.01 0.09 0.57 -0.75 4.39 4.28 1d7oA1 THR 285 HB -0.01 0.19 -0.26 -0.04 4.32 4.20 1d7oA1 THR 285 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 1d7oA1 GLY 286 H -0.00 0.85 0.40 -0.55 8.43 9.12 1d7oA1 GLY 286 HA2 -0.00 0.13 0.31 -0.51 4.01 3.94 1d7oA1 GLY 286 HA3 0.01 0.02 0.50 -0.51 4.01 4.03 1d7oA1 ALA 287 H -0.02 0.05 -0.25 -0.55 8.40 7.63 1d7oA1 ALA 287 HA -0.03 0.20 0.85 -0.75 4.34 4.61 1d7oA1 ALA 287 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.28 1d7oA1 THR 288 H -0.07 0.24 0.11 -0.55 8.28 8.02 1d7oA1 THR 288 HA -0.18 0.21 0.84 -0.75 4.39 4.52 1d7oA1 THR 288 HB -0.16 0.00 0.15 -0.04 4.32 4.27 1d7oA1 THR 288 HG23 -0.44 -0.03 -0.21 -0.04 1.22 0.50 1d7oA1 ILE 289 H -0.17 0.68 0.25 -0.55 8.25 8.45 1d7oA1 ILE 289 HA -0.08 0.15 0.81 -0.75 4.18 4.30 1d7oA1 ILE 289 HB -0.07 -0.04 0.10 -0.04 1.89 1.85 1d7oA1 ILE 289 HG12 -0.05 -0.02 -0.22 -0.04 1.49 1.16 1d7oA1 ILE 289 HG13 0.01 0.06 -0.11 -0.04 1.21 1.13 1d7oA1 ILE 289 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1d7oA1 ILE 289 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1d7oA1 TYR 290 H 0.11 0.22 0.13 -0.55 8.29 8.20 1d7oA1 TYR 290 HA -0.02 0.22 0.76 -0.75 4.56 4.75 1d7oA1 TYR 290 HB2 -0.02 0.02 0.14 -0.04 3.06 3.16 1d7oA1 TYR 290 HB3 -0.02 -0.11 -0.04 -0.04 2.98 2.77 1d7oA1 TYR 290 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.08 1d7oA1 TYR 290 HE2 -0.05 0.01 -0.06 -0.04 6.85 6.72 1d7oA1 VAL 291 H 0.03 0.65 0.06 -0.55 8.24 8.43 1d7oA1 VAL 291 HA 0.04 0.12 0.73 -0.75 4.13 4.27 1d7oA1 VAL 291 HB -0.04 -0.03 0.11 -0.04 2.12 2.11 1d7oA1 VAL 291 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1d7oA1 VAL 291 HG23 -0.02 0.04 -0.26 -0.04 0.95 0.67 1d7oA1 ASP 292 H 0.07 0.12 -0.10 -0.55 8.40 7.95 1d7oA1 ASP 292 HA 0.08 0.16 0.73 -0.75 4.63 4.85 1d7oA1 ASP 292 HB2 0.10 0.05 0.09 -0.04 2.71 2.91 1d7oA1 ASP 292 HB3 0.12 0.14 -0.34 -0.04 2.70 2.58 1d7oA1 ASN 293 H 0.04 0.16 0.05 -0.55 8.53 8.24 1d7oA1 ASN 293 HA 0.02 0.08 0.31 -0.75 4.76 4.42 1d7oA1 ASN 293 HB2 0.03 0.12 -0.13 -0.04 2.88 2.87 1d7oA1 ASN 293 HB3 0.00 0.17 0.23 -0.04 2.79 3.15 1d7oA1 ASN 293 HD21 0.07 0.06 -0.54 -0.04 7.03 6.58 1d7oA1 ASN 293 HD22 0.06 0.06 -0.22 -0.04 7.74 7.60 1d7oA1 GLY 294 H 0.02 -0.11 -0.43 -0.55 8.43 7.36 1d7oA1 GLY 294 HA2 -0.02 0.00 0.25 -0.51 4.01 3.73 1d7oA1 GLY 294 HA3 -0.02 0.18 0.45 -0.51 4.01 4.11 1d7oA1 LEU 295 H 0.01 0.49 -0.23 -0.55 8.37 8.10 1d7oA1 LEU 295 HA -0.00 0.13 0.38 -0.75 4.35 4.11 1d7oA1 LEU 295 HB2 0.05 0.17 0.12 -0.04 1.64 1.94 1d7oA1 LEU 295 HB3 0.03 -0.14 -0.06 -0.04 1.64 1.43 1d7oA1 LEU 295 HG 0.08 0.00 -0.26 -0.04 1.64 1.42 1d7oA1 LEU 295 HD13 0.09 0.03 -0.11 -0.04 0.93 0.90 1d7oA1 LEU 295 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.95 1d7oA1 ASN 296 H -0.07 -0.01 -0.24 -0.55 8.53 7.67 1d7oA1 ASN 296 HA -0.10 0.08 0.44 -0.75 4.76 4.42 1d7oA1 ASN 296 HB2 -0.38 0.04 0.00 -0.04 2.88 2.50 1d7oA1 ASN 296 HB3 -0.23 -0.09 0.02 -0.04 2.79 2.45 1d7oA1 ASN 296 HD21 -0.23 0.05 -0.07 -0.04 7.03 6.74 1d7oA1 ASN 296 HD22 -0.13 -0.14 -0.11 -0.04 7.74 7.32 1d7oA1 SER 297 H -0.11 0.29 -0.53 -0.55 8.46 7.57 1d7oA1 SER 297 HA -0.11 0.08 0.51 -0.75 4.49 4.21 1d7oA1 SER 297 HB2 -0.07 0.16 0.08 -0.04 3.95 4.08 1d7oA1 SER 297 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.84 1d7oA1 MET 298 H -0.05 0.41 -0.16 -0.55 8.47 8.13 1d7oA1 MET 298 HA -0.04 -0.01 0.54 -0.75 4.52 4.25 1d7oA1 MET 298 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1d7oA1 MET 298 HB3 -0.02 -0.00 0.09 -0.04 2.03 2.06 1d7oA1 MET 298 HG2 -0.04 -0.05 0.13 -0.04 2.63 2.64 1d7oA1 MET 298 HG3 -0.04 0.29 0.17 -0.04 2.56 2.94 1d7oA1 MET 298 HE3 -0.07 -0.01 0.08 -0.04 2.10 2.06 1d7oA1 GLY 299 H -0.03 0.08 0.21 -0.55 8.43 8.15 1d7oA1 GLY 299 HA2 -0.00 0.18 0.70 -0.51 4.01 4.37 1d7oA1 GLY 299 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 1d7oA1 VAL 300 H -0.00 0.27 0.08 -0.55 8.24 8.03 1d7oA1 VAL 300 HA 0.09 0.15 0.69 -0.75 4.13 4.30 1d7oA1 VAL 300 HB 0.24 -0.00 0.03 -0.04 2.12 2.35 1d7oA1 VAL 300 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.77 1d7oA1 VAL 300 HG23 -0.11 -0.02 -0.27 -0.04 0.95 0.51 1d7oA1 ALA 301 H 0.15 0.12 0.11 -0.55 8.40 8.24 1d7oA1 ALA 301 HA -0.02 0.18 0.63 -0.75 4.34 4.38 1d7oA1 ALA 301 HB3 0.09 -0.00 0.07 -0.04 1.41 1.52 1d7oA1 LEU 302 H -0.08 0.29 0.18 -0.55 8.37 8.21 1d7oA1 LEU 302 HA -0.05 0.08 0.43 -0.75 4.35 4.06 1d7oA1 LEU 302 HB2 -0.08 0.11 0.07 -0.04 1.64 1.70 1d7oA1 LEU 302 HB3 -0.07 -0.00 0.10 -0.04 1.64 1.62 1d7oA1 LEU 302 HG -0.09 0.05 0.13 -0.04 1.64 1.69 1d7oA1 LEU 302 HD13 -0.10 0.04 0.00 -0.04 0.93 0.84 1d7oA1 LEU 302 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1d7oA1 ASP 303 H -0.04 -0.00 -0.33 -0.55 8.40 7.47 1d7oA1 ASP 303 HA 0.04 0.25 0.69 -0.75 4.63 4.86 1d7oA1 ASP 303 HB2 -0.00 0.01 0.08 -0.04 2.71 2.75 1d7oA1 ASP 303 HB3 -0.05 0.06 -0.05 -0.04 2.70 2.62 1d7oA1 SER 304 H 0.18 0.32 -0.47 -0.55 8.46 7.94 1d7oA1 SER 304 HA 0.01 0.07 0.42 -0.75 4.49 4.24 1d7oA1 SER 304 HB2 0.04 -0.01 0.11 -0.04 3.95 4.05 1d7oA1 SER 304 HB3 -0.12 0.06 0.08 -0.04 3.93 3.91 1d7oA1 PRO 305 HA -0.01 0.14 0.34 -0.51 4.44 4.39 1d7oA1 PRO 305 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.19 1d7oA1 PRO 305 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1d7oA1 PRO 305 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.02 1d7oA1 PRO 305 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1d7oA1 PRO 305 HD2 -0.01 0.01 0.28 -0.04 3.68 3.91 1d7oA1 PRO 305 HD3 0.00 0.26 0.20 -0.04 3.65 4.08 1d7oA1 VAL 306 H -0.26 0.02 -0.43 -0.55 8.24 7.01 1d7oA1 VAL 306 HA -0.15 0.08 0.41 -0.75 4.13 3.72 1d7oA1 VAL 306 HB -0.26 0.02 0.07 -0.04 2.12 1.91 1d7oA1 VAL 306 HG13 -0.19 -0.02 -0.01 -0.04 0.97 0.72 1d7oA1 VAL 306 HG23 -1.03 -0.01 -0.14 -0.04 0.95 -0.27 1d7oA1 PHE 307 H -0.21 0.40 -0.47 -0.55 8.34 7.50 1d7oA1 PHE 307 HA -0.01 0.17 0.67 -0.75 4.62 4.70 1d7oA1 PHE 307 HB2 -0.01 0.22 0.05 -0.04 3.15 3.37 1d7oA1 PHE 307 HB3 -0.01 -0.03 0.05 -0.04 3.06 3.02 1d7oA1 PHE 307 HD2 -0.01 0.09 -0.07 -0.04 7.28 7.25 1d7oA1 PHE 307 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 1d7oA1 PHE 307 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20