============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TRP 2 1.040 12.272 15.208 18.264 -99.200 -91.000 TRP6 2 1.020 11.354 15.015 20.409 -99.200 -91.000 TYR 23 0.840 20.679 -6.756 38.301 -99.200 -91.000 TRP 32 1.040 17.871 -20.288 46.675 -99.200 -91.000 TRP6 32 1.020 20.045 -20.378 47.567 -99.200 -91.000 TYR 40 0.840 25.264 -13.874 42.311 -99.200 -91.000 PHE 43 1.000 20.038 -11.929 51.791 -99.200 -91.000 TYR 48 0.840 8.525 -6.902 50.677 -99.200 -91.000 HIS 53 0.900 9.920 -19.244 42.533 -99.200 -91.000 HIS 54 0.900 1.525 -21.758 48.168 -99.200 -91.000 TRP 61 1.040 0.642 -18.288 35.484 -99.200 -91.000 TRP6 61 1.020 0.693 -15.933 35.427 -99.200 -91.000 PHE 68 1.000 -11.829 -18.420 33.667 -99.200 -91.000 HIS 77 0.900 -15.180 0.433 32.126 -99.200 -91.000 TYR 81 0.840 -15.973 -6.916 36.114 -99.200 -91.000 HIS 85 0.900 -10.519 -9.792 34.989 -99.200 -91.000 TRP 95 1.040 -7.406 -9.583 53.482 -99.200 -91.000 TRP6 95 1.020 -5.763 -8.637 52.076 -99.200 -91.000 TYR 98 0.840 -11.328 0.493 52.205 -99.200 -91.000 PHE 104 1.000 -7.166 1.040 38.636 -99.200 -91.000 PHE 108 1.000 4.181 4.734 37.405 -99.200 -91.000 HIS 132 0.900 5.847 4.267 43.433 -99.200 -91.000 PHE 149 1.000 2.526 14.817 54.785 -99.200 -91.000 HIS 151 0.900 9.085 9.844 55.865 -99.200 -91.000 HIS 156 0.900 5.443 21.219 56.204 -99.200 -91.000 PHE 177 1.000 6.333 6.806 54.018 -99.200 -91.000 HIS 196 0.900 -7.110 21.285 58.553 -99.200 -91.000 TRP 199 1.040 -12.954 12.094 51.233 -99.200 -91.000 TRP6 199 1.020 -14.057 11.334 49.297 -99.200 -91.000 HIS 206 0.900 7.049 -1.505 49.041 -99.200 -91.000 TRP 220 1.040 -7.487 -5.359 60.329 -99.200 -91.000 TRP6 220 1.020 -9.751 -5.378 59.651 -99.200 -91.000 PHE 233 1.000 -3.403 -7.174 44.123 -99.200 -91.000 PHE 237 1.000 -2.113 -9.817 47.623 -99.200 -91.000 TYR 253 0.840 -15.196 10.997 40.286 -99.200 -91.000 PHE 257 1.000 -16.319 11.095 35.637 -99.200 -91.000 HIS 260 0.900 -3.007 3.331 33.490 -99.200 -91.000 TYR 263 0.840 -11.091 5.392 27.227 -99.200 -91.000 PHE 301 1.000 20.034 -7.190 58.408 -99.200 -91.000 PHE 310 1.000 28.439 -2.101 57.850 -99.200 -91.000 TRP 343 1.040 21.786 -9.257 42.811 -99.200 -91.000 TRP6 343 1.020 23.400 -9.674 41.140 -99.200 -91.000 HIS 367 0.900 16.242 -14.517 51.791 -99.200 -91.000 HIS 380 0.900 29.115 -9.320 61.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dj9A1 SER 2 HA -0.14 0.05 0.18 -0.75 4.49 3.82 1dj9A1 SER 2 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1dj9A1 SER 2 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 1dj9A1 TRP 3 H 0.09 0.17 0.11 -0.55 7.97 7.79 1dj9A1 TRP 3 HA 0.00 0.12 0.30 -0.75 4.62 4.28 1dj9A1 TRP 3 HB2 0.00 -0.03 0.18 -0.04 3.23 3.34 1dj9A1 TRP 3 HB3 0.00 0.04 0.01 -0.04 3.23 3.24 1dj9A1 TRP 3 HD1 -0.00 -0.00 0.06 -0.04 7.22 7.24 1dj9A1 TRP 3 HE1 -0.00 0.03 0.02 -0.04 10.20 10.20 1dj9A1 TRP 3 HE3 0.00 -0.06 0.04 -0.04 7.59 7.53 1dj9A1 TRP 3 HZ2 -0.00 0.02 -0.00 -0.04 7.44 7.42 1dj9A1 TRP 3 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.09 1dj9A1 TRP 3 HH2 -0.00 0.03 -0.01 -0.04 7.19 7.17 1dj9A1 GLN 4 H 0.19 0.12 -0.05 -0.55 8.47 8.18 1dj9A1 GLN 4 HA 0.13 0.08 0.35 -0.75 4.36 4.16 1dj9A1 GLN 4 HB2 0.09 0.01 0.11 -0.04 2.15 2.31 1dj9A1 GLN 4 HB3 0.07 0.03 0.02 -0.04 2.02 2.10 1dj9A1 GLN 4 HG2 0.04 0.05 0.00 -0.04 2.40 2.45 1dj9A1 GLN 4 HG3 0.05 -0.02 0.00 -0.04 2.39 2.37 1dj9A1 GLN 4 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 1dj9A1 GLN 4 HE22 0.04 -0.02 0.05 -0.04 7.69 7.72 1dj9A1 GLU 5 H 0.06 0.10 -0.35 -0.55 8.60 7.87 1dj9A1 GLU 5 HA 0.03 0.01 0.45 -0.75 4.29 4.02 1dj9A1 GLU 5 HB2 -0.00 0.30 0.05 -0.04 2.09 2.40 1dj9A1 GLU 5 HB3 0.00 -0.02 0.02 -0.04 1.99 1.96 1dj9A1 GLU 5 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 1dj9A1 GLU 5 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 1dj9A1 LYS 6 H 0.03 0.80 -0.03 -0.55 8.42 8.67 1dj9A1 LYS 6 HA 0.00 0.02 0.49 -0.75 4.32 4.08 1dj9A1 LYS 6 HB2 -0.09 0.03 0.05 -0.04 1.87 1.82 1dj9A1 LYS 6 HB3 0.08 0.08 0.19 -0.04 1.79 2.09 1dj9A1 LYS 6 HG2 0.11 -0.01 -0.22 -0.04 1.46 1.30 1dj9A1 LYS 6 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1dj9A1 LYS 6 HD2 -0.22 0.01 -0.03 -0.04 1.69 1.41 1dj9A1 LYS 6 HD3 -0.23 -0.04 -0.03 -0.04 1.68 1.34 1dj9A1 LYS 6 HE2 0.27 -0.02 -0.03 -0.04 2.99 3.17 1dj9A1 LYS 6 HE3 0.08 -0.00 -0.04 -0.04 2.99 2.99 1dj9A1 ILE 7 H 0.14 0.68 -0.04 -0.55 8.25 8.47 1dj9A1 ILE 7 HA 0.09 0.02 0.41 -0.75 4.18 3.95 1dj9A1 ILE 7 HB 0.09 0.08 0.27 -0.04 1.89 2.29 1dj9A1 ILE 7 HG12 0.22 0.13 0.00 -0.04 1.49 1.80 1dj9A1 ILE 7 HG13 0.07 -0.04 -0.00 -0.04 1.21 1.20 1dj9A1 ILE 7 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 1dj9A1 ILE 7 HD13 0.13 -0.01 -0.02 -0.04 0.88 0.94 1dj9A1 ASN 8 H 0.05 0.80 0.07 -0.55 8.53 8.91 1dj9A1 ASN 8 HA 0.03 -0.03 0.35 -0.75 4.76 4.36 1dj9A1 ASN 8 HB2 0.03 0.09 0.20 -0.04 2.88 3.16 1dj9A1 ASN 8 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 1dj9A1 ASN 8 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1dj9A1 ASN 8 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.62 1dj9A1 ALA 9 H 0.03 0.61 -0.25 -0.55 8.40 8.24 1dj9A1 ALA 9 HA 0.01 0.00 0.45 -0.75 4.34 4.06 1dj9A1 ALA 9 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1dj9A1 ALA 10 H 0.03 0.50 -0.05 -0.55 8.40 8.33 1dj9A1 ALA 10 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 1dj9A1 ALA 10 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 1dj9A1 LEU 11 H 0.03 0.60 -0.15 -0.55 8.37 8.30 1dj9A1 LEU 11 HA 0.02 0.01 0.39 -0.75 4.35 4.01 1dj9A1 LEU 11 HB2 0.02 0.09 0.12 -0.04 1.64 1.83 1dj9A1 LEU 11 HB3 0.02 -0.04 0.00 -0.04 1.64 1.58 1dj9A1 LEU 11 HG 0.03 0.04 -0.00 -0.04 1.64 1.66 1dj9A1 LEU 11 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1dj9A1 LEU 11 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1dj9A1 ASP 12 H 0.02 0.50 -0.24 -0.55 8.40 8.13 1dj9A1 ASP 12 HA 0.01 -0.04 0.42 -0.75 4.63 4.27 1dj9A1 ASP 12 HB2 0.01 0.16 0.28 -0.04 2.71 3.12 1dj9A1 ASP 12 HB3 0.01 -0.07 0.03 -0.04 2.70 2.62 1dj9A1 ALA 13 H 0.01 0.60 -0.04 -0.55 8.40 8.43 1dj9A1 ALA 13 HA 0.01 0.00 0.40 -0.75 4.34 3.99 1dj9A1 ALA 13 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1dj9A1 ARG 14 H 0.01 0.50 -0.21 -0.55 8.46 8.21 1dj9A1 ARG 14 HA 0.01 0.03 0.36 -0.75 4.34 3.99 1dj9A1 ARG 14 HB2 0.01 0.14 0.13 -0.04 1.90 2.14 1dj9A1 ARG 14 HB3 0.01 -0.05 -0.21 -0.04 1.80 1.51 1dj9A1 ARG 14 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 1dj9A1 ARG 14 HG3 0.01 -0.04 0.00 -0.04 1.67 1.61 1dj9A1 ARG 14 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 1dj9A1 ARG 14 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1dj9A1 GLY 15 H 0.01 0.51 -0.14 -0.55 8.43 8.27 1dj9A1 GLY 15 HA2 0.01 -0.05 0.44 -0.51 4.01 3.90 1dj9A1 GLY 15 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1dj9A1 ALA 16 H 0.01 0.52 -0.22 -0.55 8.40 8.16 1dj9A1 ALA 16 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 1dj9A1 ALA 16 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1dj9A1 ALA 17 H 0.01 0.37 -0.55 -0.55 8.40 7.67 1dj9A1 ALA 17 HA 0.00 0.22 1.07 -0.75 4.34 4.88 1dj9A1 ALA 17 HB3 0.00 -0.02 0.04 -0.04 1.41 1.40 1dj9A1 ASP 18 H 0.01 0.50 0.01 -0.55 8.40 8.37 1dj9A1 ASP 18 HA 0.01 -0.04 0.42 -0.75 4.63 4.27 1dj9A1 ASP 18 HB2 0.00 -0.06 -0.21 -0.04 2.71 2.40 1dj9A1 ASP 18 HB3 0.00 0.21 0.22 -0.04 2.70 3.10 1dj9A1 ALA 19 H 0.01 0.37 -0.06 -0.55 8.40 8.17 1dj9A1 ALA 19 HA 0.01 0.19 0.57 -0.75 4.34 4.35 1dj9A1 ALA 19 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1dj9A1 LEU 20 H 0.01 0.07 -0.39 -0.55 8.37 7.52 1dj9A1 LEU 20 HA 0.02 0.04 0.52 -0.75 4.35 4.17 1dj9A1 LEU 20 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.55 1dj9A1 LEU 20 HB3 0.02 0.02 -0.03 -0.04 1.64 1.60 1dj9A1 LEU 20 HG 0.02 0.06 -0.08 -0.04 1.64 1.59 1dj9A1 LEU 20 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1dj9A1 LEU 20 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1dj9A1 ARG 21 H 0.02 0.14 0.18 -0.55 8.46 8.25 1dj9A1 ARG 21 HA 0.03 0.21 0.89 -0.75 4.34 4.72 1dj9A1 ARG 21 HB2 0.02 -0.03 0.12 -0.04 1.90 1.96 1dj9A1 ARG 21 HB3 0.02 -0.04 -0.11 -0.04 1.80 1.63 1dj9A1 ARG 21 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.55 1dj9A1 ARG 21 HG3 0.03 0.10 -0.07 -0.04 1.67 1.68 1dj9A1 ARG 21 HD2 0.02 0.18 -0.26 -0.04 3.22 3.11 1dj9A1 ARG 21 HD3 0.02 -0.07 0.01 -0.04 3.22 3.13 1dj9A1 ARG 22 H 0.05 0.30 0.17 -0.55 8.46 8.44 1dj9A1 ARG 22 HA 0.03 0.14 0.82 -0.75 4.34 4.57 1dj9A1 ARG 22 HB2 0.07 0.01 0.01 -0.04 1.90 1.95 1dj9A1 ARG 22 HB3 0.06 0.06 0.02 -0.04 1.80 1.90 1dj9A1 ARG 22 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.61 1dj9A1 ARG 22 HG3 0.03 0.09 -0.20 -0.04 1.67 1.55 1dj9A1 ARG 22 HD2 0.04 0.02 -0.32 -0.04 3.22 2.91 1dj9A1 ARG 22 HD3 0.04 0.01 -0.08 -0.04 3.22 3.15 1dj9A1 ARG 23 H 0.01 0.10 0.10 -0.55 8.46 8.12 1dj9A1 ARG 23 HA -0.10 0.14 0.68 -0.75 4.34 4.31 1dj9A1 ARG 23 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.83 1dj9A1 ARG 23 HB3 -0.12 0.04 -0.05 -0.04 1.80 1.63 1dj9A1 ARG 23 HG2 -0.08 0.00 -0.03 -0.04 1.67 1.52 1dj9A1 ARG 23 HG3 -0.06 0.01 -0.11 -0.04 1.67 1.47 1dj9A1 ARG 23 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1dj9A1 ARG 23 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1dj9A1 TYR 24 H -0.49 0.19 0.14 -0.55 8.29 7.58 1dj9A1 TYR 24 HA 0.05 0.21 0.84 -0.75 4.56 4.91 1dj9A1 TYR 24 HB2 0.09 0.04 -0.03 -0.04 3.06 3.12 1dj9A1 TYR 24 HB3 0.14 0.04 -0.00 -0.04 2.98 3.12 1dj9A1 TYR 24 HD2 0.02 0.04 -0.10 -0.04 7.15 7.07 1dj9A1 TYR 24 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1dj9A1 PRO 25 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1dj9A1 PRO 25 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 1dj9A1 PRO 25 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1dj9A1 PRO 25 HG2 0.05 -0.02 0.13 -0.04 2.03 2.15 1dj9A1 PRO 25 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1dj9A1 PRO 25 HD2 0.13 0.11 0.21 -0.04 3.68 4.08 1dj9A1 PRO 25 HD3 0.07 0.21 0.10 -0.04 3.65 3.98 1dj9A1 VAL 26 H -0.04 0.17 0.19 -0.55 8.24 8.02 1dj9A1 VAL 26 HA -0.05 0.17 1.11 -0.75 4.13 4.60 1dj9A1 VAL 26 HB -0.12 0.11 -0.00 -0.04 2.12 2.07 1dj9A1 VAL 26 HG13 -0.07 0.05 -0.23 -0.04 0.97 0.68 1dj9A1 VAL 26 HG23 -0.07 -0.03 -0.19 -0.04 0.95 0.61 1dj9A1 ALA 27 H -0.04 0.53 0.29 -0.55 8.40 8.65 1dj9A1 ALA 27 HA -0.02 0.10 0.68 -0.75 4.34 4.34 1dj9A1 ALA 27 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.36 1dj9A1 GLN 28 H -0.04 0.30 0.18 -0.55 8.47 8.36 1dj9A1 GLN 28 HA 0.01 0.16 0.74 -0.75 4.36 4.52 1dj9A1 GLN 28 HB2 0.03 -0.11 -0.01 -0.04 2.15 2.01 1dj9A1 GLN 28 HB3 0.06 0.08 -0.01 -0.04 2.02 2.11 1dj9A1 GLN 28 HG2 -0.01 -0.11 -0.51 -0.04 2.40 1.74 1dj9A1 GLN 28 HG3 -0.01 0.01 -0.13 -0.04 2.39 2.22 1dj9A1 GLN 28 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1dj9A1 GLN 28 HE22 -0.01 -0.06 -0.07 -0.04 7.69 7.51 1dj9A1 GLY 29 H -0.02 0.12 0.12 -0.55 8.43 8.11 1dj9A1 GLY 29 HA2 -0.09 0.25 1.04 -0.51 4.01 4.69 1dj9A1 GLY 29 HA3 -0.06 0.02 0.29 -0.51 4.01 3.75 1dj9A1 ALA 30 H 0.02 0.08 0.09 -0.55 8.40 8.05 1dj9A1 ALA 30 HA -0.03 0.14 0.98 -0.75 4.34 4.68 1dj9A1 ALA 30 HB3 -0.09 0.00 0.03 -0.04 1.41 1.31 1dj9A1 GLY 31 H -0.04 0.09 0.13 -0.55 8.43 8.07 1dj9A1 GLY 31 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.73 1dj9A1 GLY 31 HA3 0.04 0.21 0.90 -0.51 4.01 4.65 1dj9A1 ARG 32 H -0.16 0.15 0.15 -0.55 8.46 8.05 1dj9A1 ARG 32 HA -1.05 0.06 0.15 -0.75 4.34 2.75 1dj9A1 ARG 32 HB2 -0.37 0.08 0.08 -0.04 1.90 1.64 1dj9A1 ARG 32 HB3 -0.60 -0.02 0.09 -0.04 1.80 1.23 1dj9A1 ARG 32 HG2 -1.36 -0.03 -0.06 -0.04 1.67 0.17 1dj9A1 ARG 32 HG3 -0.78 -0.09 -0.04 -0.04 1.67 0.73 1dj9A1 ARG 32 HD2 -0.13 0.27 0.10 -0.04 3.22 3.41 1dj9A1 ARG 32 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.07 1dj9A1 TRP 33 H -0.04 0.06 -0.14 -0.55 7.97 7.30 1dj9A1 TRP 33 HA -0.07 0.30 0.81 -0.75 4.62 4.90 1dj9A1 TRP 33 HB2 -0.09 -0.06 -0.03 -0.04 3.23 3.00 1dj9A1 TRP 33 HB3 -0.06 0.05 -0.10 -0.04 3.23 3.08 1dj9A1 TRP 33 HD1 -0.13 -0.03 0.01 -0.04 7.22 7.03 1dj9A1 TRP 33 HE1 -0.07 0.02 -0.02 -0.04 10.20 10.08 1dj9A1 TRP 33 HE3 -0.01 0.17 -0.19 -0.04 7.59 7.52 1dj9A1 TRP 33 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.32 1dj9A1 TRP 33 HZ3 0.01 0.05 -0.20 -0.04 7.13 6.95 1dj9A1 TRP 33 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 1dj9A1 LEU 34 H 0.23 0.74 0.23 -0.55 8.37 9.01 1dj9A1 LEU 34 HA -0.01 0.26 0.74 -0.75 4.35 4.59 1dj9A1 LEU 34 HB2 -0.12 -0.03 -0.10 -0.04 1.64 1.35 1dj9A1 LEU 34 HB3 -0.08 -0.01 -0.00 -0.04 1.64 1.51 1dj9A1 LEU 34 HG -0.32 0.18 0.12 -0.04 1.64 1.57 1dj9A1 LEU 34 HD13 -0.64 -0.00 -0.03 -0.04 0.93 0.22 1dj9A1 LEU 34 HD23 -1.19 -0.02 -0.28 -0.04 0.89 -0.64 1dj9A1 VAL 35 H -0.04 0.51 0.26 -0.55 8.24 8.42 1dj9A1 VAL 35 HA 0.09 0.38 1.04 -0.75 4.13 4.87 1dj9A1 VAL 35 HB -0.01 -0.17 0.09 -0.04 2.12 1.98 1dj9A1 VAL 35 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1dj9A1 VAL 35 HG23 0.01 0.02 -0.29 -0.04 0.95 0.64 1dj9A1 ALA 36 H 0.13 0.90 0.23 -0.55 8.40 9.12 1dj9A1 ALA 36 HA -0.03 0.04 0.93 -0.75 4.34 4.53 1dj9A1 ALA 36 HB3 -0.18 0.05 -0.04 -0.04 1.41 1.20 1dj9A1 ASP 37 H 0.03 0.21 0.14 -0.55 8.40 8.23 1dj9A1 ASP 37 HA 0.04 0.04 0.34 -0.75 4.63 4.29 1dj9A1 ASP 37 HB2 0.12 0.00 -0.50 -0.04 2.71 2.29 1dj9A1 ASP 37 HB3 0.08 0.07 0.24 -0.04 2.70 3.04 1dj9A1 ASP 38 H 0.01 -0.02 -0.35 -0.55 8.40 7.50 1dj9A1 ASP 38 HA -0.01 -0.05 0.13 -0.75 4.63 3.95 1dj9A1 ASP 38 HB2 -0.00 0.20 -0.07 -0.04 2.71 2.80 1dj9A1 ASP 38 HB3 -0.02 -0.00 0.16 -0.04 2.70 2.80 1dj9A1 ARG 39 H 0.04 0.40 -0.56 -0.55 8.46 7.79 1dj9A1 ARG 39 HA -0.07 0.08 0.77 -0.75 4.34 4.37 1dj9A1 ARG 39 HB2 0.05 0.10 0.04 -0.04 1.90 2.04 1dj9A1 ARG 39 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.68 1dj9A1 ARG 39 HG2 -0.19 0.03 -0.02 -0.04 1.67 1.45 1dj9A1 ARG 39 HG3 -0.11 -0.03 0.09 -0.04 1.67 1.59 1dj9A1 ARG 39 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.15 1dj9A1 ARG 39 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 1dj9A1 GLN 40 H -0.11 0.15 0.11 -0.55 8.47 8.08 1dj9A1 GLN 40 HA 0.08 0.14 0.66 -0.75 4.36 4.49 1dj9A1 GLN 40 HB2 -0.09 0.01 0.10 -0.04 2.15 2.13 1dj9A1 GLN 40 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.94 1dj9A1 GLN 40 HG2 -0.10 -0.07 -0.11 -0.04 2.40 2.08 1dj9A1 GLN 40 HG3 -0.19 0.02 -0.01 -0.04 2.39 2.18 1dj9A1 GLN 40 HE21 -0.22 -0.02 -0.09 -0.04 6.97 6.60 1dj9A1 GLN 40 HE22 -0.15 0.01 -0.10 -0.04 7.69 7.41 1dj9A1 TYR 41 H 0.40 0.63 0.43 -0.55 8.29 9.20 1dj9A1 TYR 41 HA 0.24 0.23 0.96 -0.75 4.56 5.24 1dj9A1 TYR 41 HB2 0.23 -0.13 -0.04 -0.04 3.06 3.08 1dj9A1 TYR 41 HB3 0.28 0.07 -0.10 -0.04 2.98 3.18 1dj9A1 TYR 41 HD2 0.16 0.01 -0.09 -0.04 7.15 7.19 1dj9A1 TYR 41 HE2 0.14 0.10 -0.03 -0.04 6.85 7.02 1dj9A1 LEU 42 H 0.25 0.89 0.43 -0.55 8.37 9.39 1dj9A1 LEU 42 HA -0.45 0.07 0.89 -0.75 4.35 4.11 1dj9A1 LEU 42 HB2 0.09 0.12 0.26 -0.04 1.64 2.06 1dj9A1 LEU 42 HB3 -0.46 -0.02 0.05 -0.04 1.64 1.16 1dj9A1 LEU 42 HG -0.06 0.01 0.08 -0.04 1.64 1.63 1dj9A1 LEU 42 HD13 0.15 0.00 0.07 -0.04 0.93 1.11 1dj9A1 LEU 42 HD23 -0.74 -0.02 0.05 -0.04 0.89 0.14 1dj9A1 ASN 43 H -0.44 0.87 0.37 -0.55 8.53 8.78 1dj9A1 ASN 43 HA 0.01 0.08 0.61 -0.75 4.76 4.70 1dj9A1 ASN 43 HB2 -0.10 -0.16 -0.75 -0.04 2.88 1.83 1dj9A1 ASN 43 HB3 -0.21 0.31 -0.09 -0.04 2.79 2.76 1dj9A1 ASN 43 HD21 -0.03 0.31 -0.13 -0.04 7.03 7.14 1dj9A1 ASN 43 HD22 -0.04 0.05 -0.66 -0.04 7.74 7.05 1dj9A1 PHE 44 H 0.16 0.55 0.17 -0.55 8.34 8.67 1dj9A1 PHE 44 HA 0.07 0.34 1.00 -0.75 4.62 5.27 1dj9A1 PHE 44 HB2 -0.00 0.07 -0.02 -0.04 3.15 3.15 1dj9A1 PHE 44 HB3 -0.09 -0.09 0.17 -0.04 3.06 3.02 1dj9A1 PHE 44 HD2 -0.15 0.08 -0.14 -0.04 7.28 7.04 1dj9A1 PHE 44 HE2 -0.48 -0.04 -0.10 -0.04 7.38 6.72 1dj9A1 PHE 44 HZ -0.17 -0.08 -0.22 -0.04 7.32 6.81 1dj9A1 SER 45 H 0.14 -0.07 -0.15 -0.55 8.46 7.84 1dj9A1 SER 45 HA 0.16 0.30 0.97 -0.75 4.49 5.17 1dj9A1 SER 45 HB2 0.28 -0.02 -0.06 -0.04 3.95 4.11 1dj9A1 SER 45 HB3 0.41 0.12 -0.24 -0.04 3.93 4.18 1dj9A1 SER 46 H 0.08 -0.01 0.03 -0.55 8.46 8.01 1dj9A1 SER 46 HA 0.03 0.16 0.53 -0.75 4.49 4.45 1dj9A1 SER 46 HB2 -0.03 -0.04 0.25 -0.04 3.95 4.09 1dj9A1 SER 46 HB3 -0.00 0.24 0.21 -0.04 3.93 4.34 1dj9A1 ASN 47 H -0.09 0.15 0.13 -0.55 8.53 8.17 1dj9A1 ASN 47 HA -0.41 0.36 0.84 -0.75 4.76 4.80 1dj9A1 ASN 47 HB2 -0.14 0.09 0.10 -0.04 2.88 2.89 1dj9A1 ASN 47 HB3 -0.35 -0.15 0.20 -0.04 2.79 2.44 1dj9A1 ASN 47 HD21 0.11 0.03 -0.05 -0.04 7.03 7.08 1dj9A1 ASN 47 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.63 1dj9A1 ASP 48 H -0.14 0.11 -0.28 -0.55 8.40 7.55 1dj9A1 ASP 48 HA -0.12 0.25 0.34 -0.75 4.63 4.35 1dj9A1 ASP 48 HB2 -0.08 0.06 0.09 -0.04 2.71 2.74 1dj9A1 ASP 48 HB3 -0.04 0.01 0.15 -0.04 2.70 2.77 1dj9A1 TYR 49 H -0.30 0.48 -0.11 -0.55 8.29 7.80 1dj9A1 TYR 49 HA 0.07 0.20 0.05 -0.75 4.56 4.14 1dj9A1 TYR 49 HB2 0.08 -0.06 0.06 -0.04 3.06 3.09 1dj9A1 TYR 49 HB3 0.08 0.06 0.04 -0.04 2.98 3.12 1dj9A1 TYR 49 HD2 0.10 0.07 -0.00 -0.04 7.15 7.28 1dj9A1 TYR 49 HE2 0.18 0.02 -0.01 -0.04 6.85 7.00 1dj9A1 LEU 50 H 0.11 0.10 -0.18 -0.55 8.37 7.85 1dj9A1 LEU 50 HA 0.09 0.23 0.99 -0.75 4.35 4.91 1dj9A1 LEU 50 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 1dj9A1 LEU 50 HB3 0.03 0.04 0.13 -0.04 1.64 1.80 1dj9A1 LEU 50 HG 0.13 -0.16 -0.16 -0.04 1.64 1.40 1dj9A1 LEU 50 HD13 0.00 0.11 -0.09 -0.04 0.93 0.91 1dj9A1 LEU 50 HD23 0.07 0.03 -0.09 -0.04 0.89 0.85 1dj9A1 GLY 51 H 0.05 0.48 -0.20 -0.55 8.43 8.21 1dj9A1 GLY 51 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 1dj9A1 GLY 51 HA3 0.03 0.11 0.33 -0.51 4.01 3.98 1dj9A1 LEU 52 H 0.01 0.07 -0.24 -0.55 8.37 7.67 1dj9A1 LEU 52 HA 0.07 0.14 0.51 -0.75 4.35 4.32 1dj9A1 LEU 52 HB2 -0.03 0.10 -0.20 -0.04 1.64 1.47 1dj9A1 LEU 52 HB3 -0.05 0.02 0.06 -0.04 1.64 1.62 1dj9A1 LEU 52 HG -0.01 -0.11 -0.22 -0.04 1.64 1.25 1dj9A1 LEU 52 HD13 -0.16 0.07 0.00 -0.04 0.93 0.80 1dj9A1 LEU 52 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 1dj9A1 SER 53 H -0.05 -0.02 -0.19 -0.55 8.46 7.66 1dj9A1 SER 53 HA -0.15 0.34 0.45 -0.75 4.49 4.37 1dj9A1 SER 53 HB2 -0.14 -0.08 0.08 -0.04 3.95 3.77 1dj9A1 SER 53 HB3 -0.25 -0.03 -0.06 -0.04 3.93 3.55 1dj9A1 HIS 54 H 0.02 0.09 -0.53 -0.55 8.41 7.44 1dj9A1 HIS 54 HA -0.05 0.23 0.86 -0.75 4.63 4.92 1dj9A1 HIS 54 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 1dj9A1 HIS 54 HB3 -0.03 -0.01 0.19 -0.04 3.20 3.31 1dj9A1 HIS 54 HD2 -0.03 -0.06 -0.01 -0.04 6.97 6.83 1dj9A1 HIS 54 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.67 1dj9A1 HIS 55 H 0.08 0.66 -0.16 -0.55 8.41 8.45 1dj9A1 HIS 55 HA 0.01 0.23 0.79 -0.75 4.63 4.90 1dj9A1 HIS 55 HB2 -0.03 0.09 0.18 -0.04 3.26 3.46 1dj9A1 HIS 55 HB3 -0.04 -0.07 0.19 -0.04 3.20 3.24 1dj9A1 HIS 55 HD2 -0.02 0.10 0.02 -0.04 6.97 7.02 1dj9A1 HIS 55 HE1 -0.02 0.04 0.05 -0.04 7.75 7.77 1dj9A1 PRO 56 HA 0.01 0.10 0.40 -0.51 4.44 4.43 1dj9A1 PRO 56 HB2 -0.09 -0.02 0.09 -0.04 2.28 2.23 1dj9A1 PRO 56 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 1dj9A1 PRO 56 HG2 -0.22 0.04 0.13 -0.04 2.03 1.94 1dj9A1 PRO 56 HG3 -0.11 0.10 0.14 -0.04 2.03 2.11 1dj9A1 PRO 56 HD2 -0.96 0.05 0.28 -0.04 3.68 3.01 1dj9A1 PRO 56 HD3 -0.21 0.42 0.39 -0.04 3.65 4.21 1dj9A1 GLN 57 H 0.58 0.17 -0.12 -0.55 8.47 8.55 1dj9A1 GLN 57 HA 0.10 0.08 0.39 -0.75 4.36 4.17 1dj9A1 GLN 57 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 1dj9A1 GLN 57 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.93 1dj9A1 GLN 57 HG2 0.04 0.02 0.03 -0.04 2.40 2.45 1dj9A1 GLN 57 HG3 0.14 -0.02 0.02 -0.04 2.39 2.49 1dj9A1 GLN 57 HE21 -0.06 0.00 -0.03 -0.04 6.97 6.84 1dj9A1 GLN 57 HE22 -0.07 0.02 -0.02 -0.04 7.69 7.58 1dj9A1 ILE 58 H 0.23 0.15 -0.40 -0.55 8.25 7.68 1dj9A1 ILE 58 HA 0.02 0.04 0.38 -0.75 4.18 3.86 1dj9A1 ILE 58 HB 0.02 0.14 0.15 -0.04 1.89 2.16 1dj9A1 ILE 58 HG12 -0.11 -0.03 -0.11 -0.04 1.49 1.20 1dj9A1 ILE 58 HG13 -0.16 -0.15 -0.01 -0.04 1.21 0.85 1dj9A1 ILE 58 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1dj9A1 ILE 58 HD13 -0.08 0.09 0.09 -0.04 0.88 0.94 1dj9A1 ILE 59 H 0.06 0.68 -0.05 -0.55 8.25 8.40 1dj9A1 ILE 59 HA -0.01 0.03 0.41 -0.75 4.18 3.86 1dj9A1 ILE 59 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1dj9A1 ILE 59 HG12 -0.11 0.01 0.02 -0.04 1.49 1.37 1dj9A1 ILE 59 HG13 -0.01 0.17 -0.13 -0.04 1.21 1.20 1dj9A1 ILE 59 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1dj9A1 ILE 59 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1dj9A1 ARG 60 H 0.08 0.47 -0.38 -0.55 8.46 8.07 1dj9A1 ARG 60 HA 0.08 0.01 0.32 -0.75 4.34 4.00 1dj9A1 ARG 60 HB2 0.05 -0.00 0.07 -0.04 1.90 1.97 1dj9A1 ARG 60 HB3 0.06 0.09 0.16 -0.04 1.80 2.07 1dj9A1 ARG 60 HG2 0.04 0.01 -0.20 -0.04 1.67 1.48 1dj9A1 ARG 60 HG3 0.04 -0.09 0.04 -0.04 1.67 1.61 1dj9A1 ARG 60 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1dj9A1 ARG 60 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1dj9A1 ALA 61 H 0.09 0.56 -0.11 -0.55 8.40 8.39 1dj9A1 ALA 61 HA 0.06 0.00 0.53 -0.75 4.34 4.17 1dj9A1 ALA 61 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 1dj9A1 TRP 62 H 0.28 0.57 -0.20 -0.55 7.97 8.08 1dj9A1 TRP 62 HA -0.00 0.10 0.50 -0.75 4.62 4.46 1dj9A1 TRP 62 HB2 -0.01 -0.02 0.12 -0.04 3.23 3.28 1dj9A1 TRP 62 HB3 0.00 0.18 0.17 -0.04 3.23 3.54 1dj9A1 TRP 62 HD1 0.00 0.03 -0.24 -0.04 7.22 6.98 1dj9A1 TRP 62 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.10 1dj9A1 TRP 62 HE3 -0.01 0.03 0.04 -0.04 7.59 7.61 1dj9A1 TRP 62 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.38 1dj9A1 TRP 62 HZ3 -0.00 -0.04 0.01 -0.04 7.13 7.06 1dj9A1 TRP 62 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 1dj9A1 GLN 63 H 0.23 0.40 -0.21 -0.55 8.47 8.34 1dj9A1 GLN 63 HA 0.10 0.07 0.57 -0.75 4.36 4.34 1dj9A1 GLN 63 HB2 0.09 0.01 0.18 -0.04 2.15 2.39 1dj9A1 GLN 63 HB3 0.08 -0.04 0.02 -0.04 2.02 2.04 1dj9A1 GLN 63 HG2 0.21 -0.04 0.01 -0.04 2.40 2.54 1dj9A1 GLN 63 HG3 0.27 0.22 0.09 -0.04 2.39 2.94 1dj9A1 GLN 63 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 1dj9A1 GLN 63 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.73 1dj9A1 GLN 64 H 0.06 0.61 0.11 -0.55 8.47 8.71 1dj9A1 GLN 64 HA -0.00 0.00 0.43 -0.75 4.36 4.04 1dj9A1 GLN 64 HB2 0.03 0.28 0.21 -0.04 2.15 2.63 1dj9A1 GLN 64 HB3 0.01 -0.02 -0.06 -0.04 2.02 1.92 1dj9A1 GLN 64 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 1dj9A1 GLN 64 HG3 -0.00 -0.03 0.08 -0.04 2.39 2.39 1dj9A1 GLN 64 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1dj9A1 GLN 64 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1dj9A1 GLY 65 H 0.02 0.57 -0.33 -0.55 8.43 8.14 1dj9A1 GLY 65 HA2 0.14 -0.02 0.38 -0.51 4.01 3.99 1dj9A1 GLY 65 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 1dj9A1 ALA 66 H -0.09 0.39 -0.30 -0.55 8.40 7.85 1dj9A1 ALA 66 HA -0.08 0.21 0.41 -0.75 4.34 4.13 1dj9A1 ALA 66 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 1dj9A1 GLU 67 H -0.04 0.36 -0.13 -0.55 8.60 8.24 1dj9A1 GLU 67 HA -0.05 -0.01 0.44 -0.75 4.29 3.91 1dj9A1 GLU 67 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.18 1dj9A1 GLU 67 HB3 -0.06 0.07 0.10 -0.04 1.99 2.06 1dj9A1 GLU 67 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.24 1dj9A1 GLU 67 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 1dj9A1 GLN 68 H -0.12 0.49 -0.15 -0.55 8.47 8.15 1dj9A1 GLN 68 HA -0.27 0.04 0.52 -0.75 4.36 3.90 1dj9A1 GLN 68 HB2 -0.29 -0.05 0.07 -0.04 2.15 1.84 1dj9A1 GLN 68 HB3 -0.40 0.05 0.16 -0.04 2.02 1.79 1dj9A1 GLN 68 HG2 -2.69 -0.02 -0.20 -0.04 2.40 -0.56 1dj9A1 GLN 68 HG3 -0.74 -0.00 0.02 -0.04 2.39 1.63 1dj9A1 GLN 68 HE21 -0.11 -0.03 -0.02 -0.04 6.97 6.77 1dj9A1 GLN 68 HE22 -0.43 -0.01 -0.02 -0.04 7.69 7.19 1dj9A1 PHE 69 H -0.02 0.74 0.11 -0.55 8.34 8.62 1dj9A1 PHE 69 HA -0.07 0.17 0.86 -0.75 4.62 4.82 1dj9A1 PHE 69 HB2 -0.12 0.09 0.03 -0.04 3.15 3.11 1dj9A1 PHE 69 HB3 -0.11 -0.06 0.11 -0.04 3.06 2.96 1dj9A1 PHE 69 HD2 -0.10 0.08 0.02 -0.04 7.28 7.24 1dj9A1 PHE 69 HE2 -0.09 -0.02 -0.02 -0.04 7.38 7.21 1dj9A1 PHE 69 HZ -0.09 -0.03 -0.03 -0.04 7.32 7.13 1dj9A1 GLY 70 H -0.03 0.38 -0.11 -0.55 8.43 8.13 1dj9A1 GLY 70 HA2 -0.03 0.05 0.36 -0.51 4.01 3.88 1dj9A1 GLY 70 HA3 -0.01 0.04 0.63 -0.51 4.01 4.16 1dj9A1 ILE 71 H -0.03 0.05 0.11 -0.55 8.25 7.83 1dj9A1 ILE 71 HA -0.11 0.16 0.81 -0.75 4.18 4.29 1dj9A1 ILE 71 HB -0.04 -0.12 0.25 -0.04 1.89 1.94 1dj9A1 ILE 71 HG12 -0.05 0.01 0.02 -0.04 1.49 1.44 1dj9A1 ILE 71 HG13 -0.05 0.01 0.02 -0.04 1.21 1.15 1dj9A1 ILE 71 HG23 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1dj9A1 ILE 71 HD13 -0.12 0.02 -0.20 -0.04 0.88 0.54 1dj9A1 GLY 72 H -0.03 0.06 0.16 -0.55 8.43 8.07 1dj9A1 GLY 72 HA2 -0.02 -0.00 0.42 -0.51 4.01 3.90 1dj9A1 GLY 72 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1dj9A1 SER 73 H 0.01 0.14 0.16 -0.55 8.46 8.22 1dj9A1 SER 73 HA -0.00 0.21 0.70 -0.75 4.49 4.65 1dj9A1 SER 73 HB2 0.10 0.02 0.16 -0.04 3.95 4.19 1dj9A1 SER 73 HB3 0.07 0.16 0.03 -0.04 3.93 4.15 1dj9A1 GLY 74 H 0.01 -0.02 -0.13 -0.55 8.43 7.75 1dj9A1 GLY 74 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1dj9A1 GLY 74 HA3 0.01 0.27 0.59 -0.51 4.01 4.38 1dj9A1 GLY 75 H 0.02 0.15 -0.24 -0.55 8.43 7.81 1dj9A1 GLY 75 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1dj9A1 GLY 75 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 1dj9A1 SER 76 H 0.00 0.19 0.11 -0.55 8.46 8.21 1dj9A1 SER 76 HA -0.01 0.21 0.65 -0.75 4.49 4.59 1dj9A1 SER 76 HB2 -0.06 0.10 -0.06 -0.04 3.95 3.89 1dj9A1 SER 76 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 1dj9A1 GLY 77 H 0.00 0.32 0.16 -0.55 8.43 8.37 1dj9A1 GLY 77 HA2 0.10 -0.02 -0.01 -0.51 4.01 3.57 1dj9A1 GLY 77 HA3 0.00 0.10 0.25 -0.51 4.01 3.85 1dj9A1 HIS 78 H 0.20 0.11 -0.33 -0.55 8.41 7.84 1dj9A1 HIS 78 HA -0.12 0.18 0.76 -0.75 4.63 4.69 1dj9A1 HIS 78 HB2 -0.17 0.02 0.07 -0.04 3.26 3.14 1dj9A1 HIS 78 HB3 -0.14 0.01 0.13 -0.04 3.20 3.16 1dj9A1 HIS 78 HD2 -0.17 -0.00 0.04 -0.04 6.97 6.79 1dj9A1 HIS 78 HE1 -0.20 -0.06 -0.12 -0.04 7.75 7.32 1dj9A1 VAL 79 H 0.03 0.54 -0.41 -0.55 8.24 7.85 1dj9A1 VAL 79 HA 0.00 0.26 0.88 -0.75 4.13 4.52 1dj9A1 VAL 79 HB 0.01 -0.16 0.22 -0.04 2.12 2.16 1dj9A1 VAL 79 HG13 0.01 0.02 0.06 -0.04 0.97 1.01 1dj9A1 VAL 79 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 1dj9A1 SER 80 H 0.02 0.12 0.07 -0.55 8.46 8.12 1dj9A1 SER 80 HA 0.03 0.26 0.84 -0.75 4.49 4.87 1dj9A1 SER 80 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 1dj9A1 SER 80 HB3 0.01 -0.03 0.04 -0.04 3.93 3.92 1dj9A1 GLY 81 H 0.05 0.37 -0.47 -0.55 8.43 7.83 1dj9A1 GLY 81 HA2 0.06 0.31 0.49 -0.51 4.01 4.35 1dj9A1 GLY 81 HA3 0.05 -0.00 -0.25 -0.51 4.01 3.31 1dj9A1 TYR 82 H 0.14 0.27 -0.42 -0.55 8.29 7.74 1dj9A1 TYR 82 HA 0.10 0.08 1.02 -0.75 4.56 5.00 1dj9A1 TYR 82 HB2 -0.05 0.05 0.16 -0.04 3.06 3.18 1dj9A1 TYR 82 HB3 -0.03 0.09 0.19 -0.04 2.98 3.18 1dj9A1 TYR 82 HD2 -0.05 -0.00 0.03 -0.04 7.15 7.08 1dj9A1 TYR 82 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1dj9A1 SER 83 H 0.29 0.23 0.06 -0.55 8.46 8.49 1dj9A1 SER 83 HA -0.19 0.19 0.53 -0.75 4.49 4.26 1dj9A1 SER 83 HB2 -0.49 0.23 0.14 -0.04 3.95 3.78 1dj9A1 SER 83 HB3 -0.89 -0.28 0.14 -0.04 3.93 2.85 1dj9A1 VAL 84 H -0.19 0.27 0.21 -0.55 8.24 7.97 1dj9A1 VAL 84 HA -0.23 0.14 0.54 -0.75 4.13 3.83 1dj9A1 VAL 84 HB -0.08 0.02 0.08 -0.04 2.12 2.10 1dj9A1 VAL 84 HG13 -0.06 0.04 0.09 -0.04 0.97 1.00 1dj9A1 VAL 84 HG23 -0.04 0.02 0.02 -0.04 0.95 0.90 1dj9A1 VAL 85 H -0.42 0.10 -0.24 -0.55 8.24 7.13 1dj9A1 VAL 85 HA -0.18 0.15 0.48 -0.75 4.13 3.83 1dj9A1 VAL 85 HB -0.65 -0.01 0.04 -0.04 2.12 1.46 1dj9A1 VAL 85 HG13 -0.22 0.01 -0.20 -0.04 0.97 0.52 1dj9A1 VAL 85 HG23 -0.33 0.03 -0.02 -0.04 0.95 0.58 1dj9A1 HIS 86 H -0.43 0.10 -0.21 -0.55 8.41 7.32 1dj9A1 HIS 86 HA -0.11 0.04 0.50 -0.75 4.63 4.31 1dj9A1 HIS 86 HB2 -0.40 0.22 0.15 -0.04 3.26 3.19 1dj9A1 HIS 86 HB3 -0.03 0.00 0.01 -0.04 3.20 3.15 1dj9A1 HIS 86 HD2 -0.08 -0.05 -0.01 -0.04 6.97 6.79 1dj9A1 HIS 86 HE1 -0.08 0.17 0.10 -0.04 7.75 7.90 1dj9A1 GLN 87 H -0.35 0.55 -0.13 -0.55 8.47 8.00 1dj9A1 GLN 87 HA 0.08 0.04 0.46 -0.75 4.36 4.18 1dj9A1 GLN 87 HB2 -0.45 0.08 0.08 -0.04 2.15 1.82 1dj9A1 GLN 87 HB3 -0.15 0.10 0.17 -0.04 2.02 2.10 1dj9A1 GLN 87 HG2 0.03 -0.03 -0.12 -0.04 2.40 2.24 1dj9A1 GLN 87 HG3 0.16 -0.01 0.04 -0.04 2.39 2.55 1dj9A1 GLN 87 HE21 -0.02 0.00 0.01 -0.04 6.97 6.93 1dj9A1 GLN 87 HE22 -0.06 0.02 0.04 -0.04 7.69 7.65 1dj9A1 ALA 88 H -0.09 0.58 -0.11 -0.55 8.40 8.23 1dj9A1 ALA 88 HA -0.01 0.03 0.36 -0.75 4.34 3.96 1dj9A1 ALA 88 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1dj9A1 LEU 89 H -0.03 0.42 -0.36 -0.55 8.37 7.85 1dj9A1 LEU 89 HA -0.02 0.01 0.41 -0.75 4.35 4.00 1dj9A1 LEU 89 HB2 -0.04 0.10 0.14 -0.04 1.64 1.79 1dj9A1 LEU 89 HB3 0.01 0.08 0.17 -0.04 1.64 1.86 1dj9A1 LEU 89 HG -0.00 -0.03 -0.22 -0.04 1.64 1.35 1dj9A1 LEU 89 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1dj9A1 LEU 89 HD23 -0.08 0.03 0.03 -0.04 0.89 0.82 1dj9A1 GLU 90 H 0.06 0.55 -0.15 -0.55 8.60 8.51 1dj9A1 GLU 90 HA 0.10 -0.07 0.31 -0.75 4.29 3.88 1dj9A1 GLU 90 HB2 0.11 0.15 0.14 -0.04 2.09 2.44 1dj9A1 GLU 90 HB3 0.10 0.04 0.01 -0.04 1.99 2.10 1dj9A1 GLU 90 HG2 0.10 -0.20 -0.11 -0.04 2.34 2.10 1dj9A1 GLU 90 HG3 0.12 0.36 0.11 -0.04 2.34 2.90 1dj9A1 GLU 91 H 0.06 0.58 -0.14 -0.55 8.60 8.55 1dj9A1 GLU 91 HA 0.08 0.04 0.48 -0.75 4.29 4.14 1dj9A1 GLU 91 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 1dj9A1 GLU 91 HB3 0.05 -0.02 0.03 -0.04 1.99 2.00 1dj9A1 GLU 91 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 1dj9A1 GLU 91 HG3 0.05 0.28 0.07 -0.04 2.34 2.71 1dj9A1 GLU 92 H 0.05 0.61 -0.18 -0.55 8.60 8.52 1dj9A1 GLU 92 HA 0.07 0.04 0.45 -0.75 4.29 4.09 1dj9A1 GLU 92 HB2 0.01 0.09 0.17 -0.04 2.09 2.31 1dj9A1 GLU 92 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1dj9A1 GLU 92 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1dj9A1 GLU 92 HG3 0.01 0.07 0.07 -0.04 2.34 2.45 1dj9A1 LEU 93 H 0.12 0.72 -0.01 -0.55 8.37 8.65 1dj9A1 LEU 93 HA 0.43 0.03 0.43 -0.75 4.35 4.49 1dj9A1 LEU 93 HB2 0.18 0.07 0.06 -0.04 1.64 1.91 1dj9A1 LEU 93 HB3 0.28 -0.07 -0.10 -0.04 1.64 1.71 1dj9A1 LEU 93 HG 0.12 0.17 -0.02 -0.04 1.64 1.87 1dj9A1 LEU 93 HD13 0.22 -0.04 -0.21 -0.04 0.93 0.85 1dj9A1 LEU 93 HD23 0.35 -0.02 -0.10 -0.04 0.89 1.08 1dj9A1 ALA 94 H 0.14 0.56 -0.33 -0.55 8.40 8.23 1dj9A1 ALA 94 HA 0.16 -0.07 0.18 -0.75 4.34 3.86 1dj9A1 ALA 94 HB3 0.12 0.04 -0.23 -0.04 1.41 1.29 1dj9A1 GLU 95 H 0.14 0.56 -0.17 -0.55 8.60 8.58 1dj9A1 GLU 95 HA 0.11 0.03 0.52 -0.75 4.29 4.20 1dj9A1 GLU 95 HB2 0.09 0.08 0.13 -0.04 2.09 2.35 1dj9A1 GLU 95 HB3 0.12 0.10 0.13 -0.04 1.99 2.30 1dj9A1 GLU 95 HG2 0.08 -0.03 0.04 -0.04 2.34 2.39 1dj9A1 GLU 95 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 1dj9A1 TRP 96 H 0.30 0.48 -0.29 -0.55 7.97 7.92 1dj9A1 TRP 96 HA -0.09 0.01 0.35 -0.75 4.62 4.14 1dj9A1 TRP 96 HB2 -0.02 -0.01 0.08 -0.04 3.23 3.23 1dj9A1 TRP 96 HB3 0.02 0.08 0.17 -0.04 3.23 3.45 1dj9A1 TRP 96 HD1 -0.18 -0.04 0.05 -0.04 7.22 7.01 1dj9A1 TRP 96 HE1 -0.16 0.57 0.01 -0.04 10.20 10.58 1dj9A1 TRP 96 HE3 0.11 0.02 -0.01 -0.04 7.59 7.67 1dj9A1 TRP 96 HZ2 -0.02 0.19 -0.27 -0.04 7.44 7.30 1dj9A1 TRP 96 HZ3 0.36 -0.13 -0.09 -0.04 7.13 7.23 1dj9A1 TRP 96 HH2 0.32 -0.16 -0.07 -0.04 7.19 7.24 1dj9A1 LEU 97 H 0.13 0.31 -0.27 -0.55 8.37 7.99 1dj9A1 LEU 97 HA -0.37 0.17 0.66 -0.75 4.35 4.05 1dj9A1 LEU 97 HB2 0.08 0.01 -0.01 -0.04 1.64 1.68 1dj9A1 LEU 97 HB3 0.04 -0.08 0.07 -0.04 1.64 1.62 1dj9A1 LEU 97 HG -0.60 0.02 -0.18 -0.04 1.64 0.84 1dj9A1 LEU 97 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 1dj9A1 LEU 97 HD23 -0.90 -0.05 0.03 -0.04 0.89 -0.07 1dj9A1 GLY 98 H 0.13 0.31 -0.28 -0.55 8.43 8.05 1dj9A1 GLY 98 HA2 0.13 0.05 0.27 -0.51 4.01 3.95 1dj9A1 GLY 98 HA3 0.20 0.04 0.47 -0.51 4.01 4.20 1dj9A1 TYR 99 H 0.25 0.49 0.12 -0.55 8.29 8.60 1dj9A1 TYR 99 HA 0.01 0.17 0.85 -0.75 4.56 4.84 1dj9A1 TYR 99 HB2 0.03 -0.01 -0.01 -0.04 3.06 3.03 1dj9A1 TYR 99 HB3 0.01 -0.05 0.07 -0.04 2.98 2.98 1dj9A1 TYR 99 HD2 -0.02 -0.08 -0.35 -0.04 7.15 6.66 1dj9A1 TYR 99 HE2 -0.05 0.10 -0.17 -0.04 6.85 6.68 1dj9A1 SER 100 H 0.12 0.10 0.12 -0.55 8.46 8.26 1dj9A1 SER 100 HA 0.07 0.16 0.52 -0.75 4.49 4.49 1dj9A1 SER 100 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1dj9A1 SER 100 HB3 0.06 -0.10 0.21 -0.04 3.93 4.06 1dj9A1 ARG 101 H 0.14 0.32 0.09 -0.55 8.46 8.45 1dj9A1 ARG 101 HA 0.08 0.20 0.87 -0.75 4.34 4.74 1dj9A1 ARG 101 HB2 0.07 0.05 -0.17 -0.04 1.90 1.81 1dj9A1 ARG 101 HB3 0.06 0.03 -0.04 -0.04 1.80 1.81 1dj9A1 ARG 101 HG2 0.06 -0.18 -0.55 -0.04 1.67 0.97 1dj9A1 ARG 101 HG3 0.05 -0.02 -0.14 -0.04 1.67 1.52 1dj9A1 ARG 101 HD2 0.06 0.18 0.10 -0.04 3.22 3.51 1dj9A1 ARG 101 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1dj9A1 ALA 102 H 0.07 0.27 0.16 -0.55 8.40 8.36 1dj9A1 ALA 102 HA 0.04 0.31 0.75 -0.75 4.34 4.69 1dj9A1 ALA 102 HB3 0.10 -0.02 -0.01 -0.04 1.41 1.43 1dj9A1 LEU 103 H 0.10 0.32 0.21 -0.55 8.37 8.45 1dj9A1 LEU 103 HA 0.03 0.18 0.94 -0.75 4.35 4.75 1dj9A1 LEU 103 HB2 0.19 -0.06 0.08 -0.04 1.64 1.81 1dj9A1 LEU 103 HB3 -0.05 0.08 -0.03 -0.04 1.64 1.59 1dj9A1 LEU 103 HG 0.05 -0.04 -0.50 -0.04 1.64 1.11 1dj9A1 LEU 103 HD13 0.10 0.01 -0.10 -0.04 0.93 0.90 1dj9A1 LEU 103 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1dj9A1 LEU 104 H -0.02 0.17 0.15 -0.55 8.37 8.12 1dj9A1 LEU 104 HA 0.14 0.17 0.67 -0.75 4.35 4.57 1dj9A1 LEU 104 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.59 1dj9A1 LEU 104 HB3 0.05 0.04 0.08 -0.04 1.64 1.76 1dj9A1 LEU 104 HG 0.08 0.01 0.04 -0.04 1.64 1.74 1dj9A1 LEU 104 HD13 0.07 0.01 0.06 -0.04 0.93 1.03 1dj9A1 LEU 104 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.90 1dj9A1 PHE 105 H 0.19 0.69 0.37 -0.55 8.34 9.04 1dj9A1 PHE 105 HA -0.03 0.27 0.78 -0.75 4.62 4.89 1dj9A1 PHE 105 HB2 -0.08 -0.05 -0.14 -0.04 3.15 2.83 1dj9A1 PHE 105 HB3 -0.10 -0.15 -0.02 -0.04 3.06 2.75 1dj9A1 PHE 105 HD2 -0.07 -0.02 -0.29 -0.04 7.28 6.86 1dj9A1 PHE 105 HE2 0.01 -0.02 -0.17 -0.04 7.38 7.15 1dj9A1 PHE 105 HZ 0.02 0.05 -0.14 -0.04 7.32 7.21 1dj9A1 ILE 106 H 0.11 0.25 0.10 -0.55 8.25 8.16 1dj9A1 ILE 106 HA 0.06 0.14 0.41 -0.75 4.18 4.04 1dj9A1 ILE 106 HB 0.05 0.15 0.08 -0.04 1.89 2.13 1dj9A1 ILE 106 HG12 0.06 0.06 -0.01 -0.04 1.49 1.56 1dj9A1 ILE 106 HG13 0.06 -0.06 0.06 -0.04 1.21 1.23 1dj9A1 ILE 106 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 1dj9A1 ILE 106 HD13 0.04 0.03 -0.02 -0.04 0.88 0.90 1dj9A1 SER 107 H 0.07 0.16 -0.28 -0.55 8.46 7.87 1dj9A1 SER 107 HA 0.01 0.05 0.44 -0.75 4.49 4.24 1dj9A1 SER 107 HB2 0.03 -0.00 0.14 -0.04 3.95 4.08 1dj9A1 SER 107 HB3 0.04 0.26 -0.23 -0.04 3.93 3.95 1dj9A1 GLY 108 H -0.05 0.23 0.09 -0.55 8.43 8.16 1dj9A1 GLY 108 HA2 -0.18 0.13 0.33 -0.51 4.01 3.78 1dj9A1 GLY 108 HA3 -0.15 0.08 0.30 -0.51 4.01 3.73 1dj9A1 PHE 109 H 0.13 0.11 -0.10 -0.55 8.34 7.92 1dj9A1 PHE 109 HA 0.00 0.05 0.34 -0.75 4.62 4.27 1dj9A1 PHE 109 HB2 0.04 -0.00 0.07 -0.04 3.15 3.21 1dj9A1 PHE 109 HB3 0.00 0.02 -0.02 -0.04 3.06 3.02 1dj9A1 PHE 109 HD2 0.13 -0.03 -0.19 -0.04 7.28 7.16 1dj9A1 PHE 109 HE2 0.04 0.05 -0.10 -0.04 7.38 7.33 1dj9A1 PHE 109 HZ 0.02 0.11 -0.07 -0.04 7.32 7.33 1dj9A1 ALA 110 H 0.04 -0.01 -0.42 -0.55 8.40 7.47 1dj9A1 ALA 110 HA -0.25 0.15 0.37 -0.75 4.34 3.86 1dj9A1 ALA 110 HB3 -0.54 0.01 0.01 -0.04 1.41 0.85 1dj9A1 ALA 111 H -0.23 0.41 -0.26 -0.55 8.40 7.76 1dj9A1 ALA 111 HA -1.53 0.07 0.24 -0.75 4.34 2.37 1dj9A1 ALA 111 HB3 -0.45 0.01 -0.05 -0.04 1.41 0.88 1dj9A1 ASN 112 H -0.25 0.55 -0.15 -0.55 8.53 8.14 1dj9A1 ASN 112 HA -0.19 0.03 0.22 -0.75 4.76 4.07 1dj9A1 ASN 112 HB2 -0.21 0.04 -0.02 -0.04 2.88 2.65 1dj9A1 ASN 112 HB3 -0.14 0.03 -0.19 -0.04 2.79 2.44 1dj9A1 ASN 112 HD21 -0.18 -0.10 -0.07 -0.04 7.03 6.64 1dj9A1 ASN 112 HD22 -0.13 -0.06 -0.12 -0.04 7.74 7.39 1dj9A1 GLN 113 H -0.17 0.39 -0.29 -0.55 8.47 7.85 1dj9A1 GLN 113 HA -0.06 0.08 0.45 -0.75 4.36 4.09 1dj9A1 GLN 113 HB2 0.08 0.01 0.11 -0.04 2.15 2.30 1dj9A1 GLN 113 HB3 0.06 0.02 0.02 -0.04 2.02 2.09 1dj9A1 GLN 113 HG2 -0.26 -0.03 -0.08 -0.04 2.40 1.99 1dj9A1 GLN 113 HG3 -0.37 0.30 0.11 -0.04 2.39 2.38 1dj9A1 GLN 113 HE21 -0.07 -0.00 0.01 -0.04 6.97 6.86 1dj9A1 GLN 113 HE22 -0.51 0.17 0.24 -0.04 7.69 7.54 1dj9A1 ALA 114 H -0.08 0.57 -0.15 -0.55 8.40 8.20 1dj9A1 ALA 114 HA 0.13 0.02 0.46 -0.75 4.34 4.20 1dj9A1 ALA 114 HB3 0.10 -0.01 0.03 -0.04 1.41 1.49 1dj9A1 VAL 115 H -0.14 0.49 -0.20 -0.55 8.24 7.84 1dj9A1 VAL 115 HA 0.07 0.04 0.37 -0.75 4.13 3.86 1dj9A1 VAL 115 HB -0.08 0.03 0.07 -0.04 2.12 2.10 1dj9A1 VAL 115 HG13 0.03 -0.00 -0.30 -0.04 0.97 0.67 1dj9A1 VAL 115 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.75 1dj9A1 ILE 116 H -0.02 0.50 -0.12 -0.55 8.25 8.06 1dj9A1 ILE 116 HA 0.03 0.01 0.27 -0.75 4.18 3.73 1dj9A1 ILE 116 HB -0.02 0.06 0.09 -0.04 1.89 1.98 1dj9A1 ILE 116 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 1dj9A1 ILE 116 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.10 1dj9A1 ILE 116 HG23 0.01 0.01 -0.32 -0.04 0.93 0.59 1dj9A1 ILE 116 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.72 1dj9A1 ALA 117 H 0.04 0.54 -0.30 -0.55 8.40 8.13 1dj9A1 ALA 117 HA 0.04 0.10 0.39 -0.75 4.34 4.13 1dj9A1 ALA 117 HB3 0.06 -0.04 0.07 -0.04 1.41 1.47 1dj9A1 ALA 118 H 0.11 0.55 -0.09 -0.55 8.40 8.42 1dj9A1 ALA 118 HA 0.10 0.05 0.38 -0.75 4.34 4.11 1dj9A1 ALA 118 HB3 0.18 -0.05 -0.04 -0.04 1.41 1.46 1dj9A1 MET 119 H 0.12 0.38 -0.41 -0.55 8.47 8.01 1dj9A1 MET 119 HA 0.26 0.15 0.22 -0.75 4.52 4.39 1dj9A1 MET 119 HB2 0.14 0.18 -0.01 -0.04 2.15 2.42 1dj9A1 MET 119 HB3 0.09 -0.06 -0.14 -0.04 2.03 1.88 1dj9A1 MET 119 HG2 -0.03 -0.01 -0.07 -0.04 2.63 2.48 1dj9A1 MET 119 HG3 0.37 -0.02 -0.24 -0.04 2.56 2.63 1dj9A1 MET 119 HE3 0.41 -0.01 -0.09 -0.04 2.10 2.37 1dj9A1 MET 120 H 0.06 0.41 -0.10 -0.55 8.47 8.29 1dj9A1 MET 120 HA -0.00 0.04 0.74 -0.75 4.52 4.55 1dj9A1 MET 120 HB2 0.02 0.06 0.04 -0.04 2.15 2.23 1dj9A1 MET 120 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.93 1dj9A1 MET 120 HG2 0.04 0.11 0.06 -0.04 2.63 2.79 1dj9A1 MET 120 HG3 0.02 -0.06 -0.06 -0.04 2.56 2.42 1dj9A1 MET 120 HE3 0.00 0.03 -0.18 -0.04 2.10 1.91 1dj9A1 ALA 121 H -0.02 0.10 0.19 -0.55 8.40 8.13 1dj9A1 ALA 121 HA -0.01 0.23 0.73 -0.75 4.34 4.54 1dj9A1 ALA 121 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1dj9A1 LYS 122 H -0.01 0.15 0.11 -0.55 8.42 8.11 1dj9A1 LYS 122 HA -0.01 0.28 -0.37 -0.75 4.32 3.47 1dj9A1 LYS 122 HB2 -0.01 0.12 0.09 -0.04 1.87 2.03 1dj9A1 LYS 122 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1dj9A1 LYS 122 HG2 -0.01 -0.09 0.10 -0.04 1.46 1.41 1dj9A1 LYS 122 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 1dj9A1 LYS 122 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 1dj9A1 LYS 122 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1dj9A1 LYS 122 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1dj9A1 LYS 122 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1dj9A1 GLU 123 H -0.02 -0.04 -0.31 -0.55 8.60 7.69 1dj9A1 GLU 123 HA -0.02 0.15 0.50 -0.75 4.29 4.16 1dj9A1 GLU 123 HB2 -0.03 -0.06 -0.04 -0.04 2.09 1.92 1dj9A1 GLU 123 HB3 -0.03 0.03 -0.15 -0.04 1.99 1.80 1dj9A1 GLU 123 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.29 1dj9A1 GLU 123 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 1dj9A1 ASP 124 H -0.02 0.50 -0.35 -0.55 8.40 7.98 1dj9A1 ASP 124 HA -0.04 0.04 0.41 -0.75 4.63 4.29 1dj9A1 ASP 124 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 1dj9A1 ASP 124 HB3 -0.03 0.14 0.16 -0.04 2.70 2.92 1dj9A1 ARG 125 H -0.03 0.70 0.40 -0.55 8.46 8.98 1dj9A1 ARG 125 HA -0.01 0.32 1.07 -0.75 4.34 4.97 1dj9A1 ARG 125 HB2 -0.02 0.06 -0.09 -0.04 1.90 1.81 1dj9A1 ARG 125 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1dj9A1 ARG 125 HG2 -0.00 -0.12 -0.47 -0.04 1.67 1.04 1dj9A1 ARG 125 HG3 -0.01 0.05 -0.11 -0.04 1.67 1.57 1dj9A1 ARG 125 HD2 -0.04 0.00 -0.21 -0.04 3.22 2.94 1dj9A1 ARG 125 HD3 -0.02 -0.10 -0.21 -0.04 3.22 2.84 1dj9A1 ILE 126 H 0.01 0.80 0.29 -0.55 8.25 8.80 1dj9A1 ILE 126 HA 0.03 0.20 0.95 -0.75 4.18 4.61 1dj9A1 ILE 126 HB 0.02 0.09 0.12 -0.04 1.89 2.07 1dj9A1 ILE 126 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.35 1dj9A1 ILE 126 HG13 0.01 0.01 -0.32 -0.04 1.21 0.87 1dj9A1 ILE 126 HG23 0.03 -0.04 -0.20 -0.04 0.93 0.69 1dj9A1 ILE 126 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 1dj9A1 ALA 127 H 0.05 0.54 0.19 -0.55 8.40 8.63 1dj9A1 ALA 127 HA 0.09 0.41 0.96 -0.75 4.34 5.05 1dj9A1 ALA 127 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1dj9A1 ALA 128 H 0.11 0.59 0.23 -0.55 8.40 8.78 1dj9A1 ALA 128 HA 0.18 0.18 1.09 -0.75 4.34 5.04 1dj9A1 ALA 128 HB3 0.02 0.00 -0.07 -0.04 1.41 1.32 1dj9A1 ASP 129 H -0.09 0.42 0.33 -0.55 8.40 8.51 1dj9A1 ASP 129 HA -1.53 0.17 0.52 -0.75 4.63 3.04 1dj9A1 ASP 129 HB2 -0.04 0.07 0.23 -0.04 2.71 2.93 1dj9A1 ASP 129 HB3 0.14 -0.10 0.08 -0.04 2.70 2.79 1dj9A1 ARG 130 H -0.29 0.31 0.17 -0.55 8.46 8.10 1dj9A1 ARG 130 HA -0.10 0.17 0.24 -0.75 4.34 3.90 1dj9A1 ARG 130 HB2 -0.08 0.08 -0.10 -0.04 1.90 1.76 1dj9A1 ARG 130 HB3 -0.08 -0.13 0.05 -0.04 1.80 1.60 1dj9A1 ARG 130 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.55 1dj9A1 ARG 130 HG3 -0.04 0.05 0.03 -0.04 1.67 1.67 1dj9A1 ARG 130 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 1dj9A1 ARG 130 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.04 1dj9A1 LEU 131 H -0.07 -0.06 -0.34 -0.55 8.37 7.35 1dj9A1 LEU 131 HA -0.06 0.33 0.76 -0.75 4.35 4.62 1dj9A1 LEU 131 HB2 -0.48 -0.11 0.03 -0.04 1.64 1.04 1dj9A1 LEU 131 HB3 -0.20 0.01 0.12 -0.04 1.64 1.53 1dj9A1 LEU 131 HG -0.27 -0.15 -0.13 -0.04 1.64 1.04 1dj9A1 LEU 131 HD13 -0.82 0.00 -0.01 -0.04 0.93 0.06 1dj9A1 LEU 131 HD23 -0.14 0.07 -0.09 -0.04 0.89 0.69 1dj9A1 SER 132 H 0.04 0.47 -0.46 -0.55 8.46 7.96 1dj9A1 SER 132 HA 0.22 -0.12 0.40 -0.75 4.49 4.22 1dj9A1 SER 132 HB2 0.03 0.15 -0.07 -0.04 3.95 4.02 1dj9A1 SER 132 HB3 0.06 -0.09 -0.06 -0.04 3.93 3.79 1dj9A1 HIS 133 H 0.17 -0.01 0.13 -0.55 8.41 8.15 1dj9A1 HIS 133 HA 0.05 0.17 0.39 -0.75 4.63 4.48 1dj9A1 HIS 133 HB2 0.04 0.03 0.17 -0.04 3.26 3.46 1dj9A1 HIS 133 HB3 -0.03 -0.08 0.11 -0.04 3.20 3.16 1dj9A1 HIS 133 HD2 0.10 0.11 0.06 -0.04 6.97 7.20 1dj9A1 HIS 133 HE1 0.17 0.05 -0.02 -0.04 7.75 7.91 1dj9A1 ALA 134 H -0.44 0.22 0.16 -0.55 8.40 7.79 1dj9A1 ALA 134 HA -0.12 0.14 0.32 -0.75 4.34 3.92 1dj9A1 ALA 134 HB3 -0.16 0.05 0.07 -0.04 1.41 1.34 1dj9A1 SER 135 H -0.59 -0.00 -0.32 -0.55 8.46 7.00 1dj9A1 SER 135 HA -0.65 0.18 0.51 -0.75 4.49 3.77 1dj9A1 SER 135 HB2 -0.99 0.11 0.04 -0.04 3.95 3.07 1dj9A1 SER 135 HB3 -0.92 -0.04 0.05 -0.04 3.93 2.98 1dj9A1 LEU 136 H 0.00 0.18 -0.24 -0.55 8.37 7.77 1dj9A1 LEU 136 HA -0.08 0.09 0.32 -0.75 4.35 3.92 1dj9A1 LEU 136 HB2 0.01 0.11 -0.01 -0.04 1.64 1.70 1dj9A1 LEU 136 HB3 -0.01 0.07 -0.12 -0.04 1.64 1.55 1dj9A1 LEU 136 HG -0.00 -0.15 -0.03 -0.04 1.64 1.42 1dj9A1 LEU 136 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.85 1dj9A1 LEU 136 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1dj9A1 LEU 137 H -0.04 0.38 -0.18 -0.55 8.37 7.98 1dj9A1 LEU 137 HA -0.02 0.08 0.28 -0.75 4.35 3.94 1dj9A1 LEU 137 HB2 -0.04 -0.03 -0.07 -0.04 1.64 1.46 1dj9A1 LEU 137 HB3 -0.02 0.06 -0.12 -0.04 1.64 1.52 1dj9A1 LEU 137 HG -0.01 -0.05 -0.23 -0.04 1.64 1.31 1dj9A1 LEU 137 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1dj9A1 LEU 137 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1dj9A1 GLU 138 H -0.07 0.40 -0.29 -0.55 8.60 8.10 1dj9A1 GLU 138 HA -0.01 0.07 0.38 -0.75 4.29 3.98 1dj9A1 GLU 138 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1dj9A1 GLU 138 HB3 -0.07 0.10 0.18 -0.04 1.99 2.16 1dj9A1 GLU 138 HG2 0.03 -0.01 -0.29 -0.04 2.34 2.02 1dj9A1 GLU 138 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.13 1dj9A1 ALA 139 H -0.07 0.37 -0.24 -0.55 8.40 7.91 1dj9A1 ALA 139 HA -0.00 0.02 0.36 -0.75 4.34 3.96 1dj9A1 ALA 139 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 1dj9A1 ALA 140 H -0.02 0.65 -0.16 -0.55 8.40 8.32 1dj9A1 ALA 140 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1dj9A1 ALA 140 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.31 1dj9A1 SER 141 H -0.01 0.41 -0.44 -0.55 8.46 7.88 1dj9A1 SER 141 HA 0.00 0.01 0.38 -0.75 4.49 4.13 1dj9A1 SER 141 HB2 -0.00 0.13 0.15 -0.04 3.95 4.19 1dj9A1 SER 141 HB3 0.01 0.10 0.21 -0.04 3.93 4.20 1dj9A1 LEU 142 H 0.01 0.55 0.07 -0.55 8.37 8.45 1dj9A1 LEU 142 HA 0.01 -0.01 0.44 -0.75 4.35 4.04 1dj9A1 LEU 142 HB2 0.02 -0.02 0.08 -0.04 1.64 1.67 1dj9A1 LEU 142 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1dj9A1 LEU 142 HG 0.03 0.10 0.02 -0.04 1.64 1.74 1dj9A1 LEU 142 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1dj9A1 LEU 142 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.85 1dj9A1 SER 143 H 0.01 0.37 -0.55 -0.55 8.46 7.74 1dj9A1 SER 143 HA 0.01 -0.06 0.28 -0.75 4.49 3.97 1dj9A1 SER 143 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 1dj9A1 SER 143 HB3 0.01 0.31 0.01 -0.04 3.93 4.22 1dj9A1 PRO 144 HA 0.00 0.14 0.59 -0.51 4.44 4.66 1dj9A1 PRO 144 HB2 -0.00 -0.12 0.02 -0.04 2.28 2.14 1dj9A1 PRO 144 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1dj9A1 PRO 144 HG2 0.00 -0.08 -0.08 -0.04 2.03 1.84 1dj9A1 PRO 144 HG3 0.00 -0.02 0.08 -0.04 2.03 2.06 1dj9A1 PRO 144 HD2 0.01 0.13 0.13 -0.04 3.68 3.92 1dj9A1 PRO 144 HD3 0.01 0.10 0.16 -0.04 3.65 3.89 1dj9A1 SER 145 H 0.00 -0.05 -0.51 -0.55 8.46 7.35 1dj9A1 SER 145 HA -0.01 0.15 0.41 -0.75 4.49 4.29 1dj9A1 SER 145 HB2 -0.00 0.05 -0.23 -0.04 3.95 3.72 1dj9A1 SER 145 HB3 -0.00 -0.09 -0.12 -0.04 3.93 3.67 1dj9A1 GLN 146 H -0.01 0.59 0.26 -0.55 8.47 8.77 1dj9A1 GLN 146 HA -0.00 0.16 0.78 -0.75 4.36 4.54 1dj9A1 GLN 146 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1dj9A1 GLN 146 HB3 -0.01 0.07 0.17 -0.04 2.02 2.22 1dj9A1 GLN 146 HG2 -0.00 -0.04 -0.49 -0.04 2.40 1.83 1dj9A1 GLN 146 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.31 1dj9A1 GLN 146 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1dj9A1 GLN 146 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.59 1dj9A1 LEU 147 H 0.00 0.19 0.16 -0.55 8.37 8.17 1dj9A1 LEU 147 HA 0.01 0.26 1.20 -0.75 4.35 5.06 1dj9A1 LEU 147 HB2 0.01 0.13 -0.21 -0.04 1.64 1.53 1dj9A1 LEU 147 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 1dj9A1 LEU 147 HG 0.01 -0.03 -0.45 -0.04 1.64 1.12 1dj9A1 LEU 147 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1dj9A1 LEU 147 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.65 1dj9A1 ARG 148 H 0.02 0.82 0.37 -0.55 8.46 9.12 1dj9A1 ARG 148 HA 0.01 0.16 0.90 -0.75 4.34 4.65 1dj9A1 ARG 148 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 1dj9A1 ARG 148 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 1dj9A1 ARG 148 HG2 0.00 -0.00 -0.42 -0.04 1.67 1.21 1dj9A1 ARG 148 HG3 -0.00 0.04 -0.09 -0.04 1.67 1.57 1dj9A1 ARG 148 HD2 0.02 -0.06 0.02 -0.04 3.22 3.15 1dj9A1 ARG 148 HD3 0.01 0.12 0.14 -0.04 3.22 3.45 1dj9A1 ARG 149 H 0.01 0.15 0.10 -0.55 8.46 8.17 1dj9A1 ARG 149 HA -0.02 0.32 0.96 -0.75 4.34 4.85 1dj9A1 ARG 149 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 1dj9A1 ARG 149 HB3 -0.08 -0.05 -0.08 -0.04 1.80 1.55 1dj9A1 ARG 149 HG2 -0.04 0.04 -0.15 -0.04 1.67 1.48 1dj9A1 ARG 149 HG3 -0.01 -0.02 -0.20 -0.04 1.67 1.40 1dj9A1 ARG 149 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.09 1dj9A1 ARG 149 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1dj9A1 PHE 150 H -0.17 0.30 0.03 -0.55 8.34 7.95 1dj9A1 PHE 150 HA -0.47 0.24 0.97 -0.75 4.62 4.61 1dj9A1 PHE 150 HB2 -0.15 -0.03 -0.05 -0.04 3.15 2.88 1dj9A1 PHE 150 HB3 -0.29 0.09 -0.17 -0.04 3.06 2.64 1dj9A1 PHE 150 HD2 -0.02 0.11 -0.24 -0.04 7.28 7.08 1dj9A1 PHE 150 HE2 0.02 0.02 -0.23 -0.04 7.38 7.15 1dj9A1 PHE 150 HZ 0.06 -0.03 -0.08 -0.04 7.32 7.23 1dj9A1 ALA 151 H 0.70 0.13 0.10 -0.55 8.40 8.79 1dj9A1 ALA 151 HA 0.09 0.06 0.33 -0.75 4.34 4.07 1dj9A1 ALA 151 HB3 0.16 0.02 0.09 -0.04 1.41 1.65 1dj9A1 HIS 152 H 0.08 0.16 0.16 -0.55 8.41 8.27 1dj9A1 HIS 152 HA -0.20 -0.12 0.34 -0.75 4.63 3.90 1dj9A1 HIS 152 HB2 -0.15 0.02 0.15 -0.04 3.26 3.24 1dj9A1 HIS 152 HB3 -0.10 0.08 0.14 -0.04 3.20 3.28 1dj9A1 HIS 152 HD2 -0.17 0.07 -0.05 -0.04 6.97 6.77 1dj9A1 HIS 152 HE1 -3.12 -0.05 -0.08 -0.04 7.75 4.45 1dj9A1 ASN 153 H -0.14 0.05 0.18 -0.55 8.53 8.07 1dj9A1 ASN 153 HA 0.07 -0.04 0.33 -0.75 4.76 4.38 1dj9A1 ASN 153 HB2 -0.35 0.16 -0.43 -0.04 2.88 2.22 1dj9A1 ASN 153 HB3 -0.10 0.00 0.20 -0.04 2.79 2.85 1dj9A1 ASN 153 HD21 -0.14 0.19 -0.02 -0.04 7.03 7.03 1dj9A1 ASN 153 HD22 -0.25 0.02 -0.02 -0.04 7.74 7.45 1dj9A1 ASP 154 H 0.26 0.60 -0.44 -0.55 8.40 8.27 1dj9A1 ASP 154 HA 0.08 0.14 0.62 -0.75 4.63 4.71 1dj9A1 ASP 154 HB2 0.14 0.12 -0.12 -0.04 2.71 2.81 1dj9A1 ASP 154 HB3 0.29 -0.04 0.12 -0.04 2.70 3.03 1dj9A1 VAL 155 H 0.04 0.31 0.20 -0.55 8.24 8.23 1dj9A1 VAL 155 HA -0.11 0.06 0.27 -0.75 4.13 3.60 1dj9A1 VAL 155 HB -0.00 0.01 0.11 -0.04 2.12 2.19 1dj9A1 VAL 155 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 1dj9A1 VAL 155 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1dj9A1 THR 156 H 0.03 0.09 -0.09 -0.55 8.28 7.76 1dj9A1 THR 156 HA 0.02 0.13 0.42 -0.75 4.39 4.20 1dj9A1 THR 156 HB 0.04 -0.10 0.06 -0.04 4.32 4.29 1dj9A1 THR 156 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1dj9A1 HIS 157 H 0.15 0.05 -0.20 -0.55 8.41 7.87 1dj9A1 HIS 157 HA 0.01 0.08 0.41 -0.75 4.63 4.38 1dj9A1 HIS 157 HB2 0.06 -0.04 0.12 -0.04 3.26 3.37 1dj9A1 HIS 157 HB3 0.14 0.12 0.09 -0.04 3.20 3.50 1dj9A1 HIS 157 HD2 0.10 -0.78 0.20 -0.04 6.97 6.45 1dj9A1 HIS 157 HE1 0.03 0.07 -0.00 -0.04 7.75 7.81 1dj9A1 LEU 158 H -0.08 0.46 -0.24 -0.55 8.37 7.97 1dj9A1 LEU 158 HA -0.33 0.01 0.27 -0.75 4.35 3.54 1dj9A1 LEU 158 HB2 -1.37 -0.08 -0.02 -0.04 1.64 0.14 1dj9A1 LEU 158 HB3 -0.39 0.07 0.10 -0.04 1.64 1.38 1dj9A1 LEU 158 HG -0.26 0.07 -0.43 -0.04 1.64 0.98 1dj9A1 LEU 158 HD13 -0.46 -0.01 -0.07 -0.04 0.93 0.35 1dj9A1 LEU 158 HD23 -0.36 -0.02 -0.09 -0.04 0.89 0.37 1dj9A1 ALA 159 H -0.07 0.64 -0.14 -0.55 8.40 8.28 1dj9A1 ALA 159 HA -0.08 0.03 0.41 -0.75 4.34 3.95 1dj9A1 ALA 159 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1dj9A1 ARG 160 H 0.01 0.39 -0.21 -0.55 8.46 8.09 1dj9A1 ARG 160 HA -0.00 0.03 0.37 -0.75 4.34 3.98 1dj9A1 ARG 160 HB2 0.14 0.04 0.18 -0.04 1.90 2.22 1dj9A1 ARG 160 HB3 0.08 -0.01 -0.03 -0.04 1.80 1.81 1dj9A1 ARG 160 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1dj9A1 ARG 160 HG3 0.04 -0.01 -0.04 -0.04 1.67 1.63 1dj9A1 ARG 160 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1dj9A1 ARG 160 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.17 1dj9A1 LEU 161 H -0.07 0.41 -0.20 -0.55 8.37 7.96 1dj9A1 LEU 161 HA -0.04 0.06 0.49 -0.75 4.35 4.11 1dj9A1 LEU 161 HB2 -0.12 0.04 0.05 -0.04 1.64 1.57 1dj9A1 LEU 161 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.48 1dj9A1 LEU 161 HG -0.17 0.08 -0.03 -0.04 1.64 1.48 1dj9A1 LEU 161 HD13 -0.21 -0.02 -0.33 -0.04 0.93 0.34 1dj9A1 LEU 161 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.77 1dj9A1 LEU 162 H -0.21 0.49 -0.12 -0.55 8.37 7.98 1dj9A1 LEU 162 HA -0.19 0.04 0.36 -0.75 4.35 3.81 1dj9A1 LEU 162 HB2 -0.78 0.02 0.02 -0.04 1.64 0.86 1dj9A1 LEU 162 HB3 -0.41 0.01 0.01 -0.04 1.64 1.21 1dj9A1 LEU 162 HG -0.20 0.29 -0.00 -0.04 1.64 1.69 1dj9A1 LEU 162 HD13 -0.04 -0.04 -0.23 -0.04 0.93 0.57 1dj9A1 LEU 162 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.61 1dj9A1 ALA 163 H -0.26 0.26 -0.46 -0.55 8.40 7.39 1dj9A1 ALA 163 HA -0.10 0.02 0.28 -0.75 4.34 3.78 1dj9A1 ALA 163 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 1dj9A1 SER 164 H -0.07 0.22 -0.29 -0.55 8.46 7.76 1dj9A1 SER 164 HA -0.01 -0.07 0.39 -0.75 4.49 4.04 1dj9A1 SER 164 HB2 -0.04 0.17 0.12 -0.04 3.95 4.15 1dj9A1 SER 164 HB3 -0.02 0.06 -0.11 -0.04 3.93 3.81 1dj9A1 PRO 165 HA -0.01 0.05 0.40 -0.51 4.44 4.37 1dj9A1 PRO 165 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.26 1dj9A1 PRO 165 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1dj9A1 PRO 165 HG2 -0.00 -0.04 0.09 -0.04 2.03 2.03 1dj9A1 PRO 165 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1dj9A1 PRO 165 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 1dj9A1 PRO 165 HD3 -0.00 0.12 0.22 -0.04 3.65 3.94 1dj9A1 CYS 166 H -0.01 0.17 0.17 -0.55 8.50 8.28 1dj9A1 CYS 166 HA -0.02 0.21 0.96 -0.75 4.58 4.98 1dj9A1 CYS 166 HB2 -0.03 0.17 -0.11 -0.04 2.97 2.95 1dj9A1 CYS 166 HB3 -0.03 0.03 0.04 -0.04 2.97 2.97 1dj9A1 PRO 167 HA -0.02 0.03 0.52 -0.51 4.44 4.47 1dj9A1 PRO 167 HB2 -0.02 0.02 0.07 -0.04 2.28 2.30 1dj9A1 PRO 167 HB3 -0.02 -0.06 0.12 -0.04 2.02 2.02 1dj9A1 PRO 167 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 1dj9A1 PRO 167 HG3 -0.01 -0.03 0.05 -0.04 2.03 2.00 1dj9A1 PRO 167 HD2 -0.02 0.25 0.22 -0.04 3.68 4.09 1dj9A1 PRO 167 HD3 -0.02 0.19 0.18 -0.04 3.65 3.95 1dj9A1 GLY 168 H -0.03 0.20 -0.20 -0.55 8.43 7.86 1dj9A1 GLY 168 HA2 -0.05 0.19 0.92 -0.51 4.01 4.56 1dj9A1 GLY 168 HA3 -0.05 -0.15 0.07 -0.51 4.01 3.37 1dj9A1 GLN 169 H -0.08 0.03 0.11 -0.55 8.47 7.98 1dj9A1 GLN 169 HA -0.10 0.32 0.98 -0.75 4.36 4.82 1dj9A1 GLN 169 HB2 -0.16 -0.07 0.04 -0.04 2.15 1.93 1dj9A1 GLN 169 HB3 -0.22 0.05 0.10 -0.04 2.02 1.91 1dj9A1 GLN 169 HG2 -0.15 -0.08 -0.05 -0.04 2.40 2.08 1dj9A1 GLN 169 HG3 -0.28 -0.03 -0.00 -0.04 2.39 2.04 1dj9A1 GLN 169 HE21 -0.14 0.04 0.06 -0.04 6.97 6.89 1dj9A1 GLN 169 HE22 -0.23 0.02 0.12 -0.04 7.69 7.56 1dj9A1 GLN 170 H -0.08 0.28 0.21 -0.55 8.47 8.33 1dj9A1 GLN 170 HA -0.02 0.36 1.32 -0.75 4.36 5.26 1dj9A1 GLN 170 HB2 -0.01 -0.06 0.01 -0.04 2.15 2.05 1dj9A1 GLN 170 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 1dj9A1 GLN 170 HG2 -0.03 -0.01 -0.30 -0.04 2.40 2.01 1dj9A1 GLN 170 HG3 -0.04 0.03 -0.11 -0.04 2.39 2.23 1dj9A1 GLN 170 HE21 -0.09 0.57 0.15 -0.04 6.97 7.55 1dj9A1 GLN 170 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 1dj9A1 MET 171 H 0.02 0.78 0.45 -0.55 8.47 9.17 1dj9A1 MET 171 HA 0.11 0.16 1.06 -0.75 4.52 5.10 1dj9A1 MET 171 HB2 0.07 0.02 -0.09 -0.04 2.15 2.10 1dj9A1 MET 171 HB3 0.05 -0.01 0.11 -0.04 2.03 2.14 1dj9A1 MET 171 HG2 0.08 -0.05 -0.16 -0.04 2.63 2.45 1dj9A1 MET 171 HG3 0.09 0.06 -0.30 -0.04 2.56 2.37 1dj9A1 MET 171 HE3 0.25 0.00 -0.16 -0.04 2.10 2.15 1dj9A1 VAL 172 H 0.10 0.82 0.44 -0.55 8.24 9.05 1dj9A1 VAL 172 HA 0.08 0.32 0.98 -0.75 4.13 4.76 1dj9A1 VAL 172 HB 0.06 -0.10 0.13 -0.04 2.12 2.17 1dj9A1 VAL 172 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 1dj9A1 VAL 172 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 1dj9A1 VAL 173 H 0.19 0.72 0.47 -0.55 8.24 9.07 1dj9A1 VAL 173 HA 0.07 0.42 1.34 -0.75 4.13 5.21 1dj9A1 VAL 173 HB 0.03 0.01 0.10 -0.04 2.12 2.22 1dj9A1 VAL 173 HG13 0.06 0.04 -0.36 -0.04 0.97 0.66 1dj9A1 VAL 173 HG23 0.04 -0.07 -0.15 -0.04 0.95 0.74 1dj9A1 THR 174 H 0.05 0.59 0.41 -0.55 8.28 8.78 1dj9A1 THR 174 HA 0.11 0.06 0.66 -0.75 4.39 4.47 1dj9A1 THR 174 HB 0.30 0.11 -0.20 -0.04 4.32 4.48 1dj9A1 THR 174 HG23 0.07 0.01 -0.24 -0.04 1.22 1.02 1dj9A1 GLU 175 H -0.41 0.20 0.14 -0.55 8.60 7.98 1dj9A1 GLU 175 HA -0.20 0.13 1.09 -0.75 4.29 4.55 1dj9A1 GLU 175 HB2 -1.54 0.02 -0.05 -0.04 2.09 0.47 1dj9A1 GLU 175 HB3 -0.39 0.07 -0.05 -0.04 1.99 1.57 1dj9A1 GLU 175 HG2 -0.12 0.04 -0.00 -0.04 2.34 2.21 1dj9A1 GLU 175 HG3 -0.14 -0.03 -0.10 -0.04 2.34 2.03 1dj9A1 GLY 176 H -0.13 0.33 0.07 -0.55 8.43 8.15 1dj9A1 GLY 176 HA2 -0.06 0.09 0.53 -0.51 4.01 4.07 1dj9A1 GLY 176 HA3 -0.04 -0.11 0.35 -0.51 4.01 3.70 1dj9A1 VAL 177 H -0.04 -0.05 0.02 -0.55 8.24 7.62 1dj9A1 VAL 177 HA 0.05 0.44 0.78 -0.75 4.13 4.63 1dj9A1 VAL 177 HB 0.11 -0.31 -0.12 -0.04 2.12 1.76 1dj9A1 VAL 177 HG13 0.02 0.11 -0.23 -0.04 0.97 0.83 1dj9A1 VAL 177 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 1dj9A1 PHE 178 H 0.30 0.83 0.04 -0.55 8.34 8.96 1dj9A1 PHE 178 HA 0.07 -0.09 0.30 -0.75 4.62 4.15 1dj9A1 PHE 178 HB2 0.07 0.03 0.05 -0.04 3.15 3.26 1dj9A1 PHE 178 HB3 0.02 -0.06 -0.04 -0.04 3.06 2.94 1dj9A1 PHE 178 HD2 0.09 0.23 -0.18 -0.04 7.28 7.38 1dj9A1 PHE 178 HE2 0.07 0.01 -0.24 -0.04 7.38 7.18 1dj9A1 PHE 178 HZ 0.08 -0.05 0.02 -0.04 7.32 7.34 1dj9A1 SER 179 H 0.15 0.07 0.19 -0.55 8.46 8.33 1dj9A1 SER 179 HA -0.38 0.04 0.32 -0.75 4.49 3.72 1dj9A1 SER 179 HB2 0.17 -0.05 0.19 -0.04 3.95 4.22 1dj9A1 SER 179 HB3 0.08 0.13 0.06 -0.04 3.93 4.15 1dj9A1 MET 180 H 0.06 0.01 -0.08 -0.55 8.47 7.92 1dj9A1 MET 180 HA -0.00 0.21 0.37 -0.75 4.52 4.34 1dj9A1 MET 180 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.09 1dj9A1 MET 180 HB3 -0.00 0.09 -0.06 -0.04 2.03 2.02 1dj9A1 MET 180 HG2 0.05 -0.14 -0.06 -0.04 2.63 2.44 1dj9A1 MET 180 HG3 0.02 0.13 -0.14 -0.04 2.56 2.53 1dj9A1 MET 180 HE3 0.07 -0.00 -0.10 -0.04 2.10 2.03 1dj9A1 ASP 181 H 0.04 -0.11 -0.15 -0.55 8.40 7.63 1dj9A1 ASP 181 HA -0.00 0.30 0.82 -0.75 4.63 4.99 1dj9A1 ASP 181 HB2 -0.05 -0.14 0.04 -0.04 2.71 2.51 1dj9A1 ASP 181 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.64 1dj9A1 GLY 182 H 0.05 0.36 -0.23 -0.55 8.43 8.06 1dj9A1 GLY 182 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1dj9A1 GLY 182 HA3 0.02 0.27 0.44 -0.51 4.01 4.23 1dj9A1 ASP 183 H 0.15 -0.05 -0.42 -0.55 8.40 7.53 1dj9A1 ASP 183 HA 0.10 0.16 0.76 -0.75 4.63 4.90 1dj9A1 ASP 183 HB2 0.12 0.01 0.16 -0.04 2.71 2.95 1dj9A1 ASP 183 HB3 0.09 0.20 0.08 -0.04 2.70 3.04 1dj9A1 SER 184 H 0.12 0.15 0.21 -0.55 8.46 8.40 1dj9A1 SER 184 HA 0.15 0.41 1.01 -0.75 4.49 5.32 1dj9A1 SER 184 HB2 0.08 -0.02 0.07 -0.04 3.95 4.04 1dj9A1 SER 184 HB3 0.07 -0.01 0.16 -0.04 3.93 4.11 1dj9A1 ALA 185 H 0.10 0.24 0.28 -0.55 8.40 8.47 1dj9A1 ALA 185 HA 0.18 0.19 0.83 -0.75 4.34 4.79 1dj9A1 ALA 185 HB3 0.17 -0.01 0.03 -0.04 1.41 1.56 1dj9A1 PRO 186 HA 0.03 0.13 0.62 -0.51 4.44 4.71 1dj9A1 PRO 186 HB2 0.02 -0.08 0.20 -0.04 2.28 2.38 1dj9A1 PRO 186 HB3 0.02 0.12 0.16 -0.04 2.02 2.28 1dj9A1 PRO 186 HG2 0.05 -0.05 0.08 -0.04 2.03 2.07 1dj9A1 PRO 186 HG3 0.03 0.23 0.17 -0.04 2.03 2.42 1dj9A1 PRO 186 HD2 0.10 -0.00 0.21 -0.04 3.68 3.95 1dj9A1 PRO 186 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 1dj9A1 LEU 187 H 0.03 0.53 0.25 -0.55 8.37 8.64 1dj9A1 LEU 187 HA 0.03 0.00 0.10 -0.75 4.35 3.73 1dj9A1 LEU 187 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 1dj9A1 LEU 187 HB3 0.01 0.03 -0.10 -0.04 1.64 1.54 1dj9A1 LEU 187 HG 0.03 0.16 0.03 -0.04 1.64 1.82 1dj9A1 LEU 187 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 1dj9A1 LEU 187 HD23 0.03 -0.03 -0.21 -0.04 0.89 0.63 1dj9A1 ALA 188 H -0.00 0.17 -0.03 -0.55 8.40 7.99 1dj9A1 ALA 188 HA -0.02 0.13 0.39 -0.75 4.34 4.09 1dj9A1 ALA 188 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 1dj9A1 GLU 189 H 0.00 0.06 -0.39 -0.55 8.60 7.73 1dj9A1 GLU 189 HA -0.01 0.15 0.50 -0.75 4.29 4.18 1dj9A1 GLU 189 HB2 0.00 0.06 0.07 -0.04 2.09 2.19 1dj9A1 GLU 189 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 1dj9A1 GLU 189 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.25 1dj9A1 GLU 189 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1dj9A1 ILE 190 H 0.01 0.50 -0.12 -0.55 8.25 8.08 1dj9A1 ILE 190 HA -0.04 0.04 0.38 -0.75 4.18 3.80 1dj9A1 ILE 190 HB 0.02 0.02 -0.00 -0.04 1.89 1.89 1dj9A1 ILE 190 HG12 -0.04 -0.02 -0.11 -0.04 1.49 1.27 1dj9A1 ILE 190 HG13 0.02 0.08 -0.07 -0.04 1.21 1.20 1dj9A1 ILE 190 HG23 0.00 -0.01 -0.28 -0.04 0.93 0.60 1dj9A1 ILE 190 HD13 0.15 -0.05 -0.24 -0.04 0.88 0.70 1dj9A1 GLN 191 H -0.00 0.66 -0.21 -0.55 8.47 8.38 1dj9A1 GLN 191 HA 0.01 -0.00 0.20 -0.75 4.36 3.81 1dj9A1 GLN 191 HB2 -0.00 -0.10 -0.00 -0.04 2.15 2.01 1dj9A1 GLN 191 HB3 -0.01 0.14 0.11 -0.04 2.02 2.23 1dj9A1 GLN 191 HG2 -0.02 0.07 -0.21 -0.04 2.40 2.20 1dj9A1 GLN 191 HG3 0.00 -0.04 -0.03 -0.04 2.39 2.27 1dj9A1 GLN 191 HE21 -0.05 0.22 -0.20 -0.04 6.97 6.90 1dj9A1 GLN 191 HE22 -0.02 -0.05 -0.05 -0.04 7.69 7.53 1dj9A1 GLN 192 H -0.01 0.34 -0.44 -0.55 8.47 7.81 1dj9A1 GLN 192 HA -0.01 0.07 0.40 -0.75 4.36 4.07 1dj9A1 GLN 192 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1dj9A1 GLN 192 HB3 -0.01 0.07 0.15 -0.04 2.02 2.18 1dj9A1 GLN 192 HG2 -0.01 0.01 -0.35 -0.04 2.40 2.01 1dj9A1 GLN 192 HG3 -0.02 -0.01 -0.00 -0.04 2.39 2.32 1dj9A1 GLN 192 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1dj9A1 GLN 192 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 1dj9A1 VAL 193 H -0.00 0.40 -0.19 -0.55 8.24 7.90 1dj9A1 VAL 193 HA 0.02 0.10 0.64 -0.75 4.13 4.14 1dj9A1 VAL 193 HB 0.08 0.01 0.02 -0.04 2.12 2.19 1dj9A1 VAL 193 HG13 0.01 0.00 -0.01 -0.04 0.97 0.92 1dj9A1 VAL 193 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 1dj9A1 THR 194 H 0.02 0.44 -0.29 -0.55 8.28 7.89 1dj9A1 THR 194 HA 0.06 0.06 0.22 -0.75 4.39 3.98 1dj9A1 THR 194 HB 0.04 0.08 0.03 -0.04 4.32 4.43 1dj9A1 THR 194 HG23 0.09 0.01 -0.45 -0.04 1.22 0.83 1dj9A1 GLN 195 H 0.03 0.51 -0.26 -0.55 8.47 8.21 1dj9A1 GLN 195 HA 0.07 0.09 0.37 -0.75 4.36 4.14 1dj9A1 GLN 195 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 1dj9A1 GLN 195 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 1dj9A1 GLN 195 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 1dj9A1 GLN 195 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 1dj9A1 GLN 195 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 1dj9A1 GLN 195 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 1dj9A1 GLN 196 H -0.02 0.39 -0.29 -0.55 8.47 8.01 1dj9A1 GLN 196 HA -0.10 -0.02 0.40 -0.75 4.36 3.89 1dj9A1 GLN 196 HB2 -0.09 -0.05 0.15 -0.04 2.15 2.12 1dj9A1 GLN 196 HB3 -0.10 0.10 0.23 -0.04 2.02 2.21 1dj9A1 GLN 196 HG2 -0.68 0.07 -0.24 -0.04 2.40 1.51 1dj9A1 GLN 196 HG3 -0.21 -0.06 0.03 -0.04 2.39 2.11 1dj9A1 GLN 196 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 1dj9A1 GLN 196 HE22 -0.06 0.03 0.00 -0.04 7.69 7.62 1dj9A1 HIS 197 H 0.05 0.30 -0.51 -0.55 8.41 7.70 1dj9A1 HIS 197 HA -0.01 0.15 0.69 -0.75 4.63 4.71 1dj9A1 HIS 197 HB2 -0.02 -0.01 0.04 -0.04 3.26 3.23 1dj9A1 HIS 197 HB3 -0.02 0.09 0.11 -0.04 3.20 3.33 1dj9A1 HIS 197 HD2 -0.02 0.09 -0.10 -0.04 6.97 6.89 1dj9A1 HIS 197 HE1 -0.02 -0.11 -0.03 -0.04 7.75 7.54 1dj9A1 ASN 198 H 0.01 0.51 -0.37 -0.55 8.53 8.14 1dj9A1 ASN 198 HA 0.03 0.00 0.36 -0.75 4.76 4.40 1dj9A1 ASN 198 HB2 -0.02 0.14 0.23 -0.04 2.88 3.19 1dj9A1 ASN 198 HB3 -0.03 -0.11 0.21 -0.04 2.79 2.81 1dj9A1 ASN 198 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.86 1dj9A1 ASN 198 HD22 -0.01 0.09 -0.15 -0.04 7.74 7.63 1dj9A1 GLY 199 H 0.09 0.65 -0.08 -0.55 8.43 8.54 1dj9A1 GLY 199 HA2 0.01 0.17 0.79 -0.51 4.01 4.48 1dj9A1 GLY 199 HA3 0.08 -0.07 0.29 -0.51 4.01 3.80 1dj9A1 TRP 200 H 0.19 0.53 0.39 -0.55 7.97 8.53 1dj9A1 TRP 200 HA 0.00 0.12 0.78 -0.75 4.62 4.76 1dj9A1 TRP 200 HB2 -0.01 0.09 0.11 -0.04 3.23 3.38 1dj9A1 TRP 200 HB3 0.00 -0.07 -0.01 -0.04 3.23 3.11 1dj9A1 TRP 200 HD1 -0.01 0.34 0.07 -0.04 7.22 7.58 1dj9A1 TRP 200 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.16 1dj9A1 TRP 200 HE3 -0.03 0.00 -0.07 -0.04 7.59 7.45 1dj9A1 TRP 200 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.38 1dj9A1 TRP 200 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.96 1dj9A1 TRP 200 HH2 -0.05 -0.07 -0.02 -0.04 7.19 7.02 1dj9A1 LEU 201 H 0.06 0.06 0.22 -0.55 8.37 8.16 1dj9A1 LEU 201 HA 0.09 0.23 1.00 -0.75 4.35 4.91 1dj9A1 LEU 201 HB2 0.05 0.08 -0.08 -0.04 1.64 1.65 1dj9A1 LEU 201 HB3 0.01 -0.12 0.14 -0.04 1.64 1.63 1dj9A1 LEU 201 HG 0.02 -0.05 -0.34 -0.04 1.64 1.24 1dj9A1 LEU 201 HD13 0.06 0.03 -0.17 -0.04 0.93 0.81 1dj9A1 LEU 201 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1dj9A1 MET 202 H 0.06 0.83 0.33 -0.55 8.47 9.14 1dj9A1 MET 202 HA -0.00 0.27 0.98 -0.75 4.52 5.01 1dj9A1 MET 202 HB2 0.05 0.03 -0.11 -0.04 2.15 2.07 1dj9A1 MET 202 HB3 0.04 0.09 0.14 -0.04 2.03 2.25 1dj9A1 MET 202 HG2 -0.03 -0.09 -0.32 -0.04 2.63 2.15 1dj9A1 MET 202 HG3 -0.02 -0.00 -0.11 -0.04 2.56 2.38 1dj9A1 MET 202 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.88 1dj9A1 VAL 203 H -0.03 0.70 0.31 -0.55 8.24 8.67 1dj9A1 VAL 203 HA -0.03 0.27 1.01 -0.75 4.13 4.63 1dj9A1 VAL 203 HB -0.02 0.07 0.12 -0.04 2.12 2.25 1dj9A1 VAL 203 HG13 -0.04 -0.05 -0.31 -0.04 0.97 0.53 1dj9A1 VAL 203 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 1dj9A1 ASP 204 H -0.08 0.63 0.42 -0.55 8.40 8.83 1dj9A1 ASP 204 HA -0.11 0.20 0.99 -0.75 4.63 4.96 1dj9A1 ASP 204 HB2 -0.10 0.10 0.07 -0.04 2.71 2.74 1dj9A1 ASP 204 HB3 -0.09 0.03 0.26 -0.04 2.70 2.86 1dj9A1 ASP 205 H -0.10 0.88 0.31 -0.55 8.40 8.94 1dj9A1 ASP 205 HA -0.05 -0.03 0.90 -0.75 4.63 4.69 1dj9A1 ASP 205 HB2 -0.04 0.09 0.08 -0.04 2.71 2.79 1dj9A1 ASP 205 HB3 -0.04 0.17 0.24 -0.04 2.70 3.03 1dj9A1 ALA 206 H -0.13 0.20 -0.25 -0.55 8.40 7.67 1dj9A1 ALA 206 HA -0.18 -0.02 0.49 -0.75 4.34 3.88 1dj9A1 ALA 206 HB3 -0.38 0.02 0.08 -0.04 1.41 1.10 1dj9A1 HIS 207 H 0.03 0.04 -0.16 -0.55 8.41 7.77 1dj9A1 HIS 207 HA 0.24 0.17 0.51 -0.75 4.63 4.79 1dj9A1 HIS 207 HB2 0.02 0.10 0.05 -0.04 3.26 3.39 1dj9A1 HIS 207 HB3 0.03 0.10 0.06 -0.04 3.20 3.35 1dj9A1 HIS 207 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 1dj9A1 HIS 207 HE1 0.13 0.06 -0.05 -0.04 7.75 7.85 1dj9A1 GLY 208 H 0.06 0.09 -0.24 -0.55 8.43 7.80 1dj9A1 GLY 208 HA2 0.07 0.34 0.96 -0.51 4.01 4.87 1dj9A1 GLY 208 HA3 0.06 -0.14 0.28 -0.51 4.01 3.70 1dj9A1 THR 209 H 0.11 0.31 0.08 -0.55 8.28 8.23 1dj9A1 THR 209 HA 0.18 0.06 0.30 -0.75 4.39 4.17 1dj9A1 THR 209 HB 0.09 0.03 0.23 -0.04 4.32 4.64 1dj9A1 THR 209 HG23 0.25 -0.01 0.13 -0.04 1.22 1.55 1dj9A1 GLY 210 H 0.40 0.64 0.30 -0.55 8.43 9.22 1dj9A1 GLY 210 HA2 0.30 0.16 0.43 -0.51 4.01 4.39 1dj9A1 GLY 210 HA3 0.15 -0.01 0.53 -0.51 4.01 4.17 1dj9A1 VAL 211 H 0.16 0.34 -0.36 -0.55 8.24 7.84 1dj9A1 VAL 211 HA 0.09 0.17 0.57 -0.75 4.13 4.22 1dj9A1 VAL 211 HB 0.09 0.04 -0.06 -0.04 2.12 2.15 1dj9A1 VAL 211 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1dj9A1 VAL 211 HG23 0.20 0.02 -0.17 -0.04 0.95 0.96 1dj9A1 ILE 212 H 0.10 0.19 0.12 -0.55 8.25 8.10 1dj9A1 ILE 212 HA 0.07 0.27 0.80 -0.75 4.18 4.56 1dj9A1 ILE 212 HB 0.07 -0.06 0.04 -0.04 1.89 1.89 1dj9A1 ILE 212 HG12 0.06 0.04 -0.04 -0.04 1.49 1.51 1dj9A1 ILE 212 HG13 0.07 -0.15 -0.27 -0.04 1.21 0.82 1dj9A1 ILE 212 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 1dj9A1 ILE 212 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.68 1dj9A1 GLY 213 H 0.08 0.15 0.07 -0.55 8.43 8.19 1dj9A1 GLY 213 HA2 0.16 0.07 0.34 -0.51 4.01 4.07 1dj9A1 GLY 213 HA3 0.13 0.08 0.57 -0.51 4.01 4.27 1dj9A1 GLU 214 H 0.20 0.16 0.10 -0.55 8.60 8.51 1dj9A1 GLU 214 HA 0.06 0.09 0.52 -0.75 4.29 4.22 1dj9A1 GLU 214 HB2 0.12 0.03 0.09 -0.04 2.09 2.28 1dj9A1 GLU 214 HB3 0.24 -0.01 0.14 -0.04 1.99 2.32 1dj9A1 GLU 214 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.18 1dj9A1 GLU 214 HG3 -0.00 0.08 -0.35 -0.04 2.34 2.02 1dj9A1 GLN 215 H 0.04 0.15 0.15 -0.55 8.47 8.26 1dj9A1 GLN 215 HA 0.06 0.13 0.34 -0.75 4.36 4.14 1dj9A1 GLN 215 HB2 -0.03 0.10 -0.30 -0.04 2.15 1.89 1dj9A1 GLN 215 HB3 0.33 0.01 0.21 -0.04 2.02 2.53 1dj9A1 GLN 215 HG2 0.02 0.18 0.16 -0.04 2.40 2.72 1dj9A1 GLN 215 HG3 0.02 -0.11 -0.02 -0.04 2.39 2.24 1dj9A1 GLN 215 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1dj9A1 GLN 215 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 1dj9A1 GLY 216 H 0.09 0.19 -0.53 -0.55 8.43 7.63 1dj9A1 GLY 216 HA2 0.13 0.09 -0.14 -0.51 4.01 3.57 1dj9A1 GLY 216 HA3 0.20 0.13 0.15 -0.51 4.01 3.98 1dj9A1 ARG 217 H -0.08 0.31 -0.51 -0.55 8.46 7.62 1dj9A1 ARG 217 HA -0.82 0.09 0.23 -0.75 4.34 3.08 1dj9A1 ARG 217 HB2 -0.67 -0.06 0.05 -0.04 1.90 1.18 1dj9A1 ARG 217 HB3 -0.62 -0.12 0.08 -0.04 1.80 1.10 1dj9A1 ARG 217 HG2 -1.85 0.02 -0.03 -0.04 1.67 -0.23 1dj9A1 ARG 217 HG3 -0.53 0.10 -0.05 -0.04 1.67 1.16 1dj9A1 ARG 217 HD2 -2.01 -0.06 0.03 -0.04 3.22 1.14 1dj9A1 ARG 217 HD3 -2.35 -0.09 0.06 -0.04 3.22 0.79 1dj9A1 GLY 218 H 0.03 0.58 -0.32 -0.55 8.43 8.18 1dj9A1 GLY 218 HA2 0.06 0.18 0.04 -0.51 4.01 3.78 1dj9A1 GLY 218 HA3 -0.00 0.04 0.39 -0.51 4.01 3.94 1dj9A1 SER 219 H 0.03 0.04 0.06 -0.55 8.46 8.05 1dj9A1 SER 219 HA 0.05 0.14 0.32 -0.75 4.49 4.24 1dj9A1 SER 219 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 1dj9A1 SER 219 HB3 0.02 0.13 0.06 -0.04 3.93 4.09 1dj9A1 CYS 220 H 0.04 0.07 -0.15 -0.55 8.50 7.91 1dj9A1 CYS 220 HA 0.02 0.04 0.39 -0.75 4.58 4.28 1dj9A1 CYS 220 HB2 0.07 -0.01 0.09 -0.04 2.97 3.08 1dj9A1 CYS 220 HB3 0.06 0.42 0.02 -0.04 2.97 3.42 1dj9A1 TRP 221 H 0.21 0.13 -0.21 -0.55 7.97 7.54 1dj9A1 TRP 221 HA -0.06 0.14 0.41 -0.75 4.62 4.35 1dj9A1 TRP 221 HB2 -0.14 0.12 0.03 -0.04 3.23 3.21 1dj9A1 TRP 221 HB3 -0.09 -0.07 -0.06 -0.04 3.23 2.97 1dj9A1 TRP 221 HD1 -0.02 -0.17 -0.15 -0.04 7.22 6.84 1dj9A1 TRP 221 HE1 -0.01 -0.05 -0.01 -0.04 10.20 10.09 1dj9A1 TRP 221 HE3 -0.11 0.06 -0.02 -0.04 7.59 7.47 1dj9A1 TRP 221 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 1dj9A1 TRP 221 HZ3 -0.06 0.05 -0.19 -0.04 7.13 6.88 1dj9A1 TRP 221 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 1dj9A1 LEU 222 H 0.22 0.35 -0.24 -0.55 8.37 8.16 1dj9A1 LEU 222 HA 0.14 -0.02 0.33 -0.75 4.35 4.05 1dj9A1 LEU 222 HB2 0.13 -0.01 0.02 -0.04 1.64 1.73 1dj9A1 LEU 222 HB3 0.07 0.07 0.03 -0.04 1.64 1.77 1dj9A1 LEU 222 HG 0.05 0.05 -0.18 -0.04 1.64 1.52 1dj9A1 LEU 222 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 1dj9A1 LEU 222 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 1dj9A1 GLN 223 H 0.02 0.32 -0.40 -0.55 8.47 7.86 1dj9A1 GLN 223 HA -0.02 0.14 0.74 -0.75 4.36 4.47 1dj9A1 GLN 223 HB2 -0.00 0.08 0.12 -0.04 2.15 2.30 1dj9A1 GLN 223 HB3 -0.01 -0.16 0.16 -0.04 2.02 1.97 1dj9A1 GLN 223 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 1dj9A1 GLN 223 HG3 0.02 0.04 0.01 -0.04 2.39 2.43 1dj9A1 GLN 223 HE21 0.04 -0.02 0.13 -0.04 6.97 7.08 1dj9A1 GLN 223 HE22 0.03 0.01 0.06 -0.04 7.69 7.75 1dj9A1 LYS 224 H -0.15 0.61 -0.26 -0.55 8.42 8.07 1dj9A1 LYS 224 HA -0.28 0.06 0.30 -0.75 4.32 3.64 1dj9A1 LYS 224 HB2 -0.10 0.16 0.03 -0.04 1.87 1.91 1dj9A1 LYS 224 HB3 -0.15 -0.06 0.16 -0.04 1.79 1.70 1dj9A1 LYS 224 HG2 -0.15 0.12 -0.24 -0.04 1.46 1.15 1dj9A1 LYS 224 HG3 -0.09 -0.03 -0.19 -0.04 1.46 1.11 1dj9A1 LYS 224 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.47 1dj9A1 LYS 224 HD3 -0.24 0.01 0.01 -0.04 1.68 1.42 1dj9A1 LYS 224 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.86 1dj9A1 LYS 224 HE3 -0.10 -0.05 -0.00 -0.04 2.99 2.79 1dj9A1 VAL 225 H -0.08 0.46 -0.10 -0.55 8.24 7.97 1dj9A1 VAL 225 HA -0.08 0.15 0.76 -0.75 4.13 4.21 1dj9A1 VAL 225 HB -0.02 -0.08 -0.09 -0.04 2.12 1.89 1dj9A1 VAL 225 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 1dj9A1 VAL 225 HG23 -0.03 0.03 -0.43 -0.04 0.95 0.48 1dj9A1 LYS 226 H -0.08 0.20 -0.04 -0.55 8.42 7.95 1dj9A1 LYS 226 HA -0.02 0.16 0.73 -0.75 4.32 4.43 1dj9A1 LYS 226 HB2 -0.18 0.03 -0.09 -0.04 1.87 1.59 1dj9A1 LYS 226 HB3 -0.17 -0.04 0.13 -0.04 1.79 1.66 1dj9A1 LYS 226 HG2 -0.40 0.09 -0.19 -0.04 1.46 0.92 1dj9A1 LYS 226 HG3 -0.59 0.05 -0.05 -0.04 1.46 0.83 1dj9A1 LYS 226 HD2 -0.31 0.03 0.00 -0.04 1.69 1.37 1dj9A1 LYS 226 HD3 -0.29 -0.09 -0.01 -0.04 1.68 1.25 1dj9A1 LYS 226 HE2 -1.01 -0.11 -0.05 -0.04 2.99 1.78 1dj9A1 LYS 226 HE3 -0.97 0.32 -0.01 -0.04 2.99 2.28 1dj9A1 PRO 227 HA -0.03 0.03 0.44 -0.51 4.44 4.37 1dj9A1 PRO 227 HB2 0.00 0.19 -0.11 -0.04 2.28 2.33 1dj9A1 PRO 227 HB3 0.01 -0.08 -0.09 -0.04 2.02 1.82 1dj9A1 PRO 227 HG2 0.12 0.04 -0.20 -0.04 2.03 1.95 1dj9A1 PRO 227 HG3 0.03 -0.09 -0.05 -0.04 2.03 1.89 1dj9A1 PRO 227 HD2 0.09 0.22 -0.00 -0.04 3.68 3.94 1dj9A1 PRO 227 HD3 0.02 0.05 -0.25 -0.04 3.65 3.43 1dj9A1 GLU 228 H -0.16 0.02 0.29 -0.55 8.60 8.21 1dj9A1 GLU 228 HA -0.23 0.12 0.57 -0.75 4.29 3.99 1dj9A1 GLU 228 HB2 -0.70 -0.05 0.19 -0.04 2.09 1.49 1dj9A1 GLU 228 HB3 -1.12 -0.05 0.12 -0.04 1.99 0.89 1dj9A1 GLU 228 HG2 -1.47 0.03 0.09 -0.04 2.34 0.94 1dj9A1 GLU 228 HG3 -0.50 0.05 0.07 -0.04 2.34 1.91 1dj9A1 LEU 229 H -0.06 0.44 -0.02 -0.55 8.37 8.18 1dj9A1 LEU 229 HA -0.09 0.35 0.90 -0.75 4.35 4.77 1dj9A1 LEU 229 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.61 1dj9A1 LEU 229 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.44 1dj9A1 LEU 229 HG -0.09 0.06 -0.46 -0.04 1.64 1.11 1dj9A1 LEU 229 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.83 1dj9A1 LEU 229 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1dj9A1 LEU 230 H -0.26 0.56 0.19 -0.55 8.37 8.32 1dj9A1 LEU 230 HA -0.09 0.21 1.05 -0.75 4.35 4.77 1dj9A1 LEU 230 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 1dj9A1 LEU 230 HB3 -0.46 0.04 0.10 -0.04 1.64 1.27 1dj9A1 LEU 230 HG -0.16 -0.07 -0.36 -0.04 1.64 1.01 1dj9A1 LEU 230 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1dj9A1 LEU 230 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.76 1dj9A1 VAL 231 H -0.12 0.72 0.41 -0.55 8.24 8.71 1dj9A1 VAL 231 HA -0.17 0.35 1.27 -0.75 4.13 4.83 1dj9A1 VAL 231 HB -0.15 -0.18 0.17 -0.04 2.12 1.91 1dj9A1 VAL 231 HG13 -0.23 -0.01 -0.12 -0.04 0.97 0.58 1dj9A1 VAL 231 HG23 -0.15 0.02 -0.17 -0.04 0.95 0.62 1dj9A1 VAL 232 H -0.20 0.79 0.36 -0.55 8.24 8.64 1dj9A1 VAL 232 HA -0.17 -0.00 0.73 -0.75 4.13 3.93 1dj9A1 VAL 232 HB -0.04 0.05 0.04 -0.04 2.12 2.12 1dj9A1 VAL 232 HG13 -0.07 0.02 -0.19 -0.04 0.97 0.69 1dj9A1 VAL 232 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 1dj9A1 THR 233 H -0.28 0.25 0.17 -0.55 8.28 7.88 1dj9A1 THR 233 HA -0.73 0.19 1.03 -0.75 4.39 4.13 1dj9A1 THR 233 HB -0.28 -0.04 -0.04 -0.04 4.32 3.92 1dj9A1 THR 233 HG23 -0.20 -0.02 -0.03 -0.04 1.22 0.92 1dj9A1 PHE 234 H -0.27 0.76 0.23 -0.55 8.34 8.50 1dj9A1 PHE 234 HA -0.21 0.20 0.55 -0.75 4.62 4.41 1dj9A1 PHE 234 HB2 -0.09 0.04 -0.52 -0.04 3.15 2.53 1dj9A1 PHE 234 HB3 -0.11 0.01 -0.09 -0.04 3.06 2.83 1dj9A1 PHE 234 HD2 -0.93 0.03 -0.40 -0.04 7.28 5.94 1dj9A1 PHE 234 HE2 -0.37 0.08 -0.27 -0.04 7.38 6.78 1dj9A1 PHE 234 HZ -0.11 0.04 -0.27 -0.04 7.32 6.95 1dj9A1 GLY 235 H -0.03 0.05 -0.07 -0.55 8.43 7.84 1dj9A1 GLY 235 HA2 0.04 0.38 0.20 -0.51 4.01 4.12 1dj9A1 GLY 235 HA3 0.00 -0.00 0.30 -0.51 4.01 3.80 1dj9A1 LYS 236 H 0.04 -0.00 -0.45 -0.55 8.42 7.45 1dj9A1 LYS 236 HA -0.15 0.26 0.83 -0.75 4.32 4.51 1dj9A1 LYS 236 HB2 0.03 0.06 0.21 -0.04 1.87 2.14 1dj9A1 LYS 236 HB3 -0.12 0.15 0.24 -0.04 1.79 2.02 1dj9A1 LYS 236 HG2 0.02 0.10 -0.01 -0.04 1.46 1.53 1dj9A1 LYS 236 HG3 -0.07 0.00 -0.32 -0.04 1.46 1.03 1dj9A1 LYS 236 HD2 -0.17 -0.16 -0.09 -0.04 1.69 1.23 1dj9A1 LYS 236 HD3 -0.47 0.07 -0.17 -0.04 1.68 1.07 1dj9A1 LYS 236 HE2 -0.38 -0.11 -0.05 -0.04 2.99 2.41 1dj9A1 LYS 236 HE3 0.00 0.14 -0.07 -0.04 2.99 3.02 1dj9A1 GLY 237 H 0.21 0.26 0.18 -0.55 8.43 8.54 1dj9A1 GLY 237 HA2 0.14 -0.21 0.41 -0.51 4.01 3.85 1dj9A1 GLY 237 HA3 0.26 0.23 0.32 -0.51 4.01 4.30 1dj9A1 PHE 238 H 0.44 -0.00 -0.35 -0.55 8.34 7.88 1dj9A1 PHE 238 HA 0.02 0.14 0.28 -0.75 4.62 4.30 1dj9A1 PHE 238 HB2 0.20 -0.11 0.06 -0.04 3.15 3.25 1dj9A1 PHE 238 HB3 0.01 0.01 -0.11 -0.04 3.06 2.93 1dj9A1 PHE 238 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 1dj9A1 PHE 238 HE2 0.04 -0.00 -0.17 -0.04 7.38 7.20 1dj9A1 PHE 238 HZ -0.00 0.04 -0.12 -0.04 7.32 7.20 1dj9A1 GLY 239 H 0.12 0.23 -0.45 -0.55 8.43 7.77 1dj9A1 GLY 239 HA2 -0.02 0.00 0.14 -0.51 4.01 3.62 1dj9A1 GLY 239 HA3 -0.02 -0.03 0.17 -0.51 4.01 3.62 1dj9A1 VAL 240 H 0.11 0.30 -0.19 -0.55 8.24 7.91 1dj9A1 VAL 240 HA -0.05 0.24 0.91 -0.75 4.13 4.47 1dj9A1 VAL 240 HB 0.10 -0.15 0.08 -0.04 2.12 2.11 1dj9A1 VAL 240 HG13 0.13 0.02 0.02 -0.04 0.97 1.10 1dj9A1 VAL 240 HG23 0.03 0.04 -0.37 -0.04 0.95 0.62 1dj9A1 SER 241 H 0.14 0.32 0.05 -0.55 8.46 8.42 1dj9A1 SER 241 HA 0.08 -0.07 0.50 -0.75 4.49 4.24 1dj9A1 SER 241 HB2 0.06 0.17 -0.30 -0.04 3.95 3.84 1dj9A1 SER 241 HB3 0.13 0.01 -0.11 -0.04 3.93 3.93 1dj9A1 GLY 242 H 0.07 0.02 0.18 -0.55 8.43 8.16 1dj9A1 GLY 242 HA2 0.09 0.19 -0.18 -0.51 4.01 3.60 1dj9A1 GLY 242 HA3 0.24 0.29 0.79 -0.51 4.01 4.82 1dj9A1 ALA 243 H 0.10 0.58 0.22 -0.55 8.40 8.77 1dj9A1 ALA 243 HA -1.13 0.07 0.68 -0.75 4.34 3.20 1dj9A1 ALA 243 HB3 -0.22 0.00 -0.23 -0.04 1.41 0.92 1dj9A1 ALA 244 H -0.38 0.89 0.43 -0.55 8.40 8.79 1dj9A1 ALA 244 HA 0.19 0.28 0.64 -0.75 4.34 4.69 1dj9A1 ALA 244 HB3 0.16 -0.00 -0.11 -0.04 1.41 1.42 1dj9A1 VAL 245 H 0.15 0.54 0.28 -0.55 8.24 8.66 1dj9A1 VAL 245 HA -0.10 0.17 0.97 -0.75 4.13 4.42 1dj9A1 VAL 245 HB 0.15 -0.01 0.09 -0.04 2.12 2.31 1dj9A1 VAL 245 HG13 -0.03 0.02 -0.24 -0.04 0.97 0.68 1dj9A1 VAL 245 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.60 1dj9A1 LEU 246 H -0.22 0.75 0.36 -0.55 8.37 8.72 1dj9A1 LEU 246 HA -0.17 0.27 0.80 -0.75 4.35 4.49 1dj9A1 LEU 246 HB2 -0.67 -0.05 0.19 -0.04 1.64 1.07 1dj9A1 LEU 246 HB3 -1.34 0.07 0.02 -0.04 1.64 0.34 1dj9A1 LEU 246 HG -0.26 -0.00 -0.09 -0.04 1.64 1.25 1dj9A1 LEU 246 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 1dj9A1 LEU 246 HD23 -0.06 -0.02 -0.31 -0.04 0.89 0.46 1dj9A1 CYS 247 H -0.00 0.58 0.32 -0.55 8.50 8.85 1dj9A1 CYS 247 HA 0.09 0.26 0.55 -0.75 4.58 4.73 1dj9A1 CYS 247 HB2 -0.01 -0.12 0.15 -0.04 2.97 2.95 1dj9A1 CYS 247 HB3 -0.04 0.15 -0.16 -0.04 2.97 2.88 1dj9A1 SER 248 H -0.01 0.19 0.20 -0.55 8.46 8.29 1dj9A1 SER 248 HA 0.05 0.11 0.58 -0.75 4.49 4.48 1dj9A1 SER 248 HB2 0.01 -0.03 0.23 -0.04 3.95 4.12 1dj9A1 SER 248 HB3 -0.05 0.18 0.19 -0.04 3.93 4.20 1dj9A1 SER 249 H 0.04 0.21 0.19 -0.55 8.46 8.35 1dj9A1 SER 249 HA 0.06 0.16 0.42 -0.75 4.49 4.36 1dj9A1 SER 249 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 1dj9A1 SER 249 HB3 0.04 0.06 0.01 -0.04 3.93 4.01 1dj9A1 THR 250 H 0.07 0.08 -0.07 -0.55 8.28 7.80 1dj9A1 THR 250 HA 0.10 0.16 0.40 -0.75 4.39 4.29 1dj9A1 THR 250 HB 0.12 0.09 -0.03 -0.04 4.32 4.46 1dj9A1 THR 250 HG23 0.07 0.02 0.02 -0.04 1.22 1.30 1dj9A1 VAL 251 H 0.09 -0.00 -0.21 -0.55 8.24 7.57 1dj9A1 VAL 251 HA 0.20 0.15 0.45 -0.75 4.13 4.17 1dj9A1 VAL 251 HB 0.04 -0.10 0.07 -0.04 2.12 2.09 1dj9A1 VAL 251 HG13 0.13 0.03 -0.15 -0.04 0.97 0.94 1dj9A1 VAL 251 HG23 0.07 0.02 0.02 -0.04 0.95 1.02 1dj9A1 ALA 252 H 0.09 0.52 -0.43 -0.55 8.40 8.04 1dj9A1 ALA 252 HA 0.10 -0.01 0.22 -0.75 4.34 3.89 1dj9A1 ALA 252 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 1dj9A1 ASP 253 H 0.10 0.50 -0.20 -0.55 8.40 8.25 1dj9A1 ASP 253 HA 0.03 0.02 0.39 -0.75 4.63 4.32 1dj9A1 ASP 253 HB2 0.11 0.05 0.16 -0.04 2.71 2.99 1dj9A1 ASP 253 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.69 1dj9A1 TYR 254 H 0.27 0.55 -0.25 -0.55 8.29 8.31 1dj9A1 TYR 254 HA 0.22 0.01 0.38 -0.75 4.56 4.41 1dj9A1 TYR 254 HB2 0.18 0.01 0.11 -0.04 3.06 3.32 1dj9A1 TYR 254 HB3 0.18 0.11 0.17 -0.04 2.98 3.40 1dj9A1 TYR 254 HD2 0.23 -0.03 -0.13 -0.04 7.15 7.18 1dj9A1 TYR 254 HE2 -0.04 0.02 -0.19 -0.04 6.85 6.60 1dj9A1 LEU 255 H 0.24 0.59 -0.23 -0.55 8.37 8.43 1dj9A1 LEU 255 HA 0.19 0.00 0.31 -0.75 4.35 4.10 1dj9A1 LEU 255 HB2 0.17 0.10 0.05 -0.04 1.64 1.92 1dj9A1 LEU 255 HB3 0.22 -0.10 -0.04 -0.04 1.64 1.68 1dj9A1 LEU 255 HG 0.29 0.16 -0.08 -0.04 1.64 1.97 1dj9A1 LEU 255 HD13 0.15 -0.03 -0.18 -0.04 0.93 0.83 1dj9A1 LEU 255 HD23 0.24 -0.01 -0.11 -0.04 0.89 0.97 1dj9A1 LEU 256 H 0.05 0.52 -0.21 -0.55 8.37 8.19 1dj9A1 LEU 256 HA 0.06 -0.03 0.41 -0.75 4.35 4.03 1dj9A1 LEU 256 HB2 -0.03 0.21 0.13 -0.04 1.64 1.91 1dj9A1 LEU 256 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1dj9A1 LEU 256 HG -0.02 0.12 -0.01 -0.04 1.64 1.68 1dj9A1 LEU 256 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.69 1dj9A1 LEU 256 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.65 1dj9A1 GLN 257 H -0.17 0.35 -0.42 -0.55 8.47 7.68 1dj9A1 GLN 257 HA -0.27 0.09 0.63 -0.75 4.36 4.06 1dj9A1 GLN 257 HB2 -1.36 0.08 0.10 -0.04 2.15 0.93 1dj9A1 GLN 257 HB3 -1.01 -0.06 0.02 -0.04 2.02 0.93 1dj9A1 GLN 257 HG2 -0.19 0.28 0.00 -0.04 2.40 2.45 1dj9A1 GLN 257 HG3 -0.29 -0.07 -0.03 -0.04 2.39 1.96 1dj9A1 GLN 257 HE21 -0.09 -0.03 -0.09 -0.04 6.97 6.71 1dj9A1 GLN 257 HE22 -0.09 0.08 -0.09 -0.04 7.69 7.55 1dj9A1 PHE 258 H -0.16 0.32 -0.02 -0.55 8.34 7.92 1dj9A1 PHE 258 HA -0.06 0.15 0.61 -0.75 4.62 4.56 1dj9A1 PHE 258 HB2 -0.40 0.07 0.06 -0.04 3.15 2.84 1dj9A1 PHE 258 HB3 -0.16 0.01 0.10 -0.04 3.06 2.97 1dj9A1 PHE 258 HD2 -0.69 0.07 0.01 -0.04 7.28 6.64 1dj9A1 PHE 258 HE2 -0.10 -0.04 -0.02 -0.04 7.38 7.19 1dj9A1 PHE 258 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1dj9A1 ALA 259 H 0.06 0.53 -0.04 -0.55 8.40 8.40 1dj9A1 ALA 259 HA 0.15 0.15 0.69 -0.75 4.34 4.58 1dj9A1 ALA 259 HB3 0.22 0.00 0.07 -0.04 1.41 1.66 1dj9A1 ARG 260 H 0.14 0.39 0.17 -0.55 8.46 8.61 1dj9A1 ARG 260 HA 0.29 0.08 0.30 -0.75 4.34 4.26 1dj9A1 ARG 260 HB2 0.09 -0.04 0.12 -0.04 1.90 2.04 1dj9A1 ARG 260 HB3 0.12 0.01 0.01 -0.04 1.80 1.90 1dj9A1 ARG 260 HG2 0.21 0.04 0.01 -0.04 1.67 1.89 1dj9A1 ARG 260 HG3 0.11 0.15 0.12 -0.04 1.67 2.00 1dj9A1 ARG 260 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 1dj9A1 ARG 260 HD3 -0.15 -0.04 0.00 -0.04 3.22 2.99 1dj9A1 HIS 261 H 0.25 0.15 -0.19 -0.55 8.41 8.07 1dj9A1 HIS 261 HA 0.11 0.07 0.21 -0.75 4.63 4.26 1dj9A1 HIS 261 HB2 0.19 0.00 0.04 -0.04 3.26 3.46 1dj9A1 HIS 261 HB3 0.32 -0.00 -0.15 -0.04 3.20 3.33 1dj9A1 HIS 261 HD2 0.11 0.05 -0.02 -0.04 6.97 7.06 1dj9A1 HIS 261 HE1 0.10 0.00 -0.04 -0.04 7.75 7.77 1dj9A1 LEU 262 H 0.12 0.45 -0.53 -0.55 8.37 7.86 1dj9A1 LEU 262 HA -0.19 0.04 0.62 -0.75 4.35 4.07 1dj9A1 LEU 262 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 1dj9A1 LEU 262 HB3 -0.13 0.09 -0.14 -0.04 1.64 1.42 1dj9A1 LEU 262 HG -0.95 -0.10 -0.10 -0.04 1.64 0.44 1dj9A1 LEU 262 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 1dj9A1 LEU 262 HD23 -0.50 -0.02 0.05 -0.04 0.89 0.38 1dj9A1 ILE 263 H -0.15 0.25 0.01 -0.55 8.25 7.80 1dj9A1 ILE 263 HA -0.85 0.07 0.72 -0.75 4.18 3.36 1dj9A1 ILE 263 HB -0.64 -0.03 0.04 -0.04 1.89 1.21 1dj9A1 ILE 263 HG12 -0.79 0.11 -0.07 -0.04 1.49 0.69 1dj9A1 ILE 263 HG13 -0.34 0.01 -0.19 -0.04 1.21 0.64 1dj9A1 ILE 263 HG23 -1.01 -0.01 -0.07 -0.04 0.93 -0.21 1dj9A1 ILE 263 HD13 -0.14 -0.03 -0.42 -0.04 0.88 0.24 1dj9A1 TYR 264 H -0.01 0.81 0.07 -0.55 8.29 8.60 1dj9A1 TYR 264 HA -0.06 0.14 0.58 -0.75 4.56 4.47 1dj9A1 TYR 264 HB2 -0.05 0.01 -0.00 -0.04 3.06 2.98 1dj9A1 TYR 264 HB3 -0.04 -0.03 0.12 -0.04 2.98 2.99 1dj9A1 TYR 264 HD2 -0.05 -0.06 0.01 -0.04 7.15 7.02 1dj9A1 TYR 264 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.74 1dj9A1 SER 265 H -0.03 0.27 -0.51 -0.55 8.46 7.65 1dj9A1 SER 265 HA 0.05 0.10 0.78 -0.75 4.49 4.66 1dj9A1 SER 265 HB2 0.12 -0.06 -0.11 -0.04 3.95 3.86 1dj9A1 SER 265 HB3 0.08 0.21 0.03 -0.04 3.93 4.22 1dj9A1 THR 266 H 0.03 0.11 0.02 -0.55 8.28 7.89 1dj9A1 THR 266 HA 0.00 -0.02 0.12 -0.75 4.39 3.74 1dj9A1 THR 266 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1dj9A1 THR 266 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 1dj9A1 SER 267 H -0.01 0.56 0.33 -0.55 8.46 8.80 1dj9A1 SER 267 HA -0.09 0.05 0.55 -0.75 4.49 4.24 1dj9A1 SER 267 HB2 -0.39 -0.07 0.19 -0.04 3.95 3.64 1dj9A1 SER 267 HB3 -0.11 -0.14 0.20 -0.04 3.93 3.84 1dj9A1 MET 268 H -0.11 0.03 0.10 -0.55 8.47 7.94 1dj9A1 MET 268 HA 0.03 0.10 0.35 -0.75 4.52 4.25 1dj9A1 MET 268 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 1dj9A1 MET 268 HB3 0.04 -0.02 0.07 -0.04 2.03 2.08 1dj9A1 MET 268 HG2 0.04 -0.06 0.00 -0.04 2.63 2.56 1dj9A1 MET 268 HG3 0.21 0.07 -0.35 -0.04 2.56 2.44 1dj9A1 MET 268 HE3 0.09 -0.02 -0.01 -0.04 2.10 2.13 1dj9A1 PRO 269 HA -0.04 0.25 0.61 -0.51 4.44 4.75 1dj9A1 PRO 269 HB2 -0.20 -0.18 0.10 -0.04 2.28 1.95 1dj9A1 PRO 269 HB3 -0.13 0.27 -0.02 -0.04 2.02 2.10 1dj9A1 PRO 269 HG2 -0.06 0.04 0.03 -0.04 2.03 2.00 1dj9A1 PRO 269 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 1dj9A1 PRO 269 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 1dj9A1 PRO 269 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1dj9A1 PRO 270 HA -0.53 -0.05 0.42 -0.51 4.44 3.77 1dj9A1 PRO 270 HB2 -0.42 0.15 0.02 -0.04 2.28 2.00 1dj9A1 PRO 270 HB3 -0.95 -0.12 0.09 -0.04 2.02 1.01 1dj9A1 PRO 270 HG2 -0.20 0.22 0.08 -0.04 2.03 2.09 1dj9A1 PRO 270 HG3 -0.40 -0.07 0.14 -0.04 2.03 1.65 1dj9A1 PRO 270 HD2 -0.10 0.50 0.13 -0.04 3.68 4.17 1dj9A1 PRO 270 HD3 -0.05 0.14 0.25 -0.04 3.65 3.95 1dj9A1 ALA 271 H -0.21 0.31 -0.34 -0.55 8.40 7.61 1dj9A1 ALA 271 HA -0.14 0.04 0.42 -0.75 4.34 3.90 1dj9A1 ALA 271 HB3 -0.38 0.09 -0.04 -0.04 1.41 1.04 1dj9A1 GLN 272 H -0.23 0.41 -0.29 -0.55 8.47 7.81 1dj9A1 GLN 272 HA 0.09 0.09 0.55 -0.75 4.36 4.33 1dj9A1 GLN 272 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.16 1dj9A1 GLN 272 HB3 0.01 0.15 0.08 -0.04 2.02 2.21 1dj9A1 GLN 272 HG2 0.12 -0.02 -0.28 -0.04 2.40 2.18 1dj9A1 GLN 272 HG3 0.33 -0.02 0.02 -0.04 2.39 2.69 1dj9A1 GLN 272 HE21 0.13 -0.04 -0.20 -0.04 6.97 6.82 1dj9A1 GLN 272 HE22 0.15 0.26 -0.09 -0.04 7.69 7.98 1dj9A1 ALA 273 H -0.08 0.37 -0.21 -0.55 8.40 7.94 1dj9A1 ALA 273 HA -0.02 0.02 0.46 -0.75 4.34 4.05 1dj9A1 ALA 273 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 1dj9A1 GLN 274 H -0.11 0.52 -0.17 -0.55 8.47 8.16 1dj9A1 GLN 274 HA -0.06 0.02 0.48 -0.75 4.36 4.04 1dj9A1 GLN 274 HB2 -0.02 0.15 0.09 -0.04 2.15 2.33 1dj9A1 GLN 274 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.91 1dj9A1 GLN 274 HG2 -0.13 0.04 -0.00 -0.04 2.40 2.27 1dj9A1 GLN 274 HG3 0.09 0.00 0.02 -0.04 2.39 2.47 1dj9A1 GLN 274 HE21 0.07 -0.00 -0.02 -0.04 6.97 6.97 1dj9A1 GLN 274 HE22 0.14 0.03 -0.02 -0.04 7.69 7.80 1dj9A1 ALA 275 H 0.07 0.48 -0.33 -0.55 8.40 8.07 1dj9A1 ALA 275 HA 0.09 0.01 0.47 -0.75 4.34 4.15 1dj9A1 ALA 275 HB3 0.32 0.06 0.10 -0.04 1.41 1.85 1dj9A1 LEU 276 H 0.00 0.34 -0.35 -0.55 8.37 7.81 1dj9A1 LEU 276 HA -0.03 0.04 0.37 -0.75 4.35 3.98 1dj9A1 LEU 276 HB2 -0.14 0.09 0.14 -0.04 1.64 1.69 1dj9A1 LEU 276 HB3 -0.40 -0.07 -0.04 -0.04 1.64 1.09 1dj9A1 LEU 276 HG -0.01 0.21 0.02 -0.04 1.64 1.82 1dj9A1 LEU 276 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.73 1dj9A1 LEU 276 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.50 1dj9A1 ARG 277 H -0.07 0.56 -0.06 -0.55 8.46 8.34 1dj9A1 ARG 277 HA -0.10 -0.01 0.44 -0.75 4.34 3.92 1dj9A1 ARG 277 HB2 -0.06 0.13 0.15 -0.04 1.90 2.09 1dj9A1 ARG 277 HB3 -0.07 -0.03 -0.00 -0.04 1.80 1.66 1dj9A1 ARG 277 HG2 -0.06 -0.07 0.02 -0.04 1.67 1.52 1dj9A1 ARG 277 HG3 -0.07 0.20 0.14 -0.04 1.67 1.89 1dj9A1 ARG 277 HD2 -0.08 0.10 0.00 -0.04 3.22 3.20 1dj9A1 ARG 277 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1dj9A1 ALA 278 H -0.05 0.54 -0.24 -0.55 8.40 8.10 1dj9A1 ALA 278 HA -0.10 0.00 0.47 -0.75 4.34 3.96 1dj9A1 ALA 278 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 1dj9A1 SER 279 H -0.10 0.51 -0.21 -0.55 8.46 8.11 1dj9A1 SER 279 HA -0.23 -0.04 0.45 -0.75 4.49 3.92 1dj9A1 SER 279 HB2 -0.06 0.07 0.14 -0.04 3.95 4.06 1dj9A1 SER 279 HB3 -0.04 0.04 0.16 -0.04 3.93 4.05 1dj9A1 LEU 280 H -0.21 0.71 -0.05 -0.55 8.37 8.27 1dj9A1 LEU 280 HA -0.69 0.01 0.41 -0.75 4.35 3.31 1dj9A1 LEU 280 HB2 -0.17 0.09 0.11 -0.04 1.64 1.63 1dj9A1 LEU 280 HB3 -0.28 0.06 0.01 -0.04 1.64 1.39 1dj9A1 LEU 280 HG -0.17 -0.06 -0.07 -0.04 1.64 1.30 1dj9A1 LEU 280 HD13 -0.15 0.00 -0.18 -0.04 0.93 0.56 1dj9A1 LEU 280 HD23 -1.49 -0.00 -0.04 -0.04 0.89 -0.68 1dj9A1 ALA 281 H -0.22 0.69 -0.10 -0.55 8.40 8.23 1dj9A1 ALA 281 HA -0.20 0.00 0.40 -0.75 4.34 3.78 1dj9A1 ALA 281 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 1dj9A1 VAL 282 H -0.26 0.55 -0.16 -0.55 8.24 7.82 1dj9A1 VAL 282 HA -0.18 -0.09 0.42 -0.75 4.13 3.53 1dj9A1 VAL 282 HB -0.31 0.20 0.17 -0.04 2.12 2.14 1dj9A1 VAL 282 HG13 -0.16 -0.03 -0.13 -0.04 0.97 0.61 1dj9A1 VAL 282 HG23 -0.59 0.01 0.04 -0.04 0.95 0.37 1dj9A1 ILE 283 H -0.35 0.58 -0.12 -0.55 8.25 7.80 1dj9A1 ILE 283 HA -0.18 -0.03 0.26 -0.75 4.18 3.47 1dj9A1 ILE 283 HB -0.61 0.05 0.17 -0.04 1.89 1.46 1dj9A1 ILE 283 HG12 -0.28 0.00 0.02 -0.04 1.49 1.20 1dj9A1 ILE 283 HG13 -0.42 0.10 0.06 -0.04 1.21 0.90 1dj9A1 ILE 283 HG23 -0.15 0.02 -0.14 -0.04 0.93 0.62 1dj9A1 ILE 283 HD13 -1.11 -0.05 -0.15 -0.04 0.88 -0.47 1dj9A1 ARG 284 H -0.30 0.52 -0.26 -0.55 8.46 7.87 1dj9A1 ARG 284 HA -0.09 0.09 0.69 -0.75 4.34 4.29 1dj9A1 ARG 284 HB2 -0.19 -0.01 0.00 -0.04 1.90 1.66 1dj9A1 ARG 284 HB3 -0.11 -0.08 0.16 -0.04 1.80 1.73 1dj9A1 ARG 284 HG2 -0.71 0.08 -0.01 -0.04 1.67 0.98 1dj9A1 ARG 284 HG3 -0.62 0.29 0.00 -0.04 1.67 1.30 1dj9A1 ARG 284 HD2 -0.54 -0.06 -0.10 -0.04 3.22 2.48 1dj9A1 ARG 284 HD3 -0.25 -0.05 -0.09 -0.04 3.22 2.79 1dj9A1 SER 285 H -0.12 0.46 -0.43 -0.55 8.46 7.82 1dj9A1 SER 285 HA -0.05 0.12 0.56 -0.75 4.49 4.37 1dj9A1 SER 285 HB2 -0.05 -0.08 0.19 -0.04 3.95 3.97 1dj9A1 SER 285 HB3 -0.10 0.43 0.26 -0.04 3.93 4.49 1dj9A1 ASP 286 H -0.02 0.18 0.21 -0.55 8.40 8.22 1dj9A1 ASP 286 HA -0.00 0.11 0.51 -0.75 4.63 4.49 1dj9A1 ASP 286 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.80 1dj9A1 ASP 286 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1dj9A1 GLU 287 H -0.01 0.10 -0.09 -0.55 8.60 8.05 1dj9A1 GLU 287 HA 0.01 0.06 0.53 -0.75 4.29 4.14 1dj9A1 GLU 287 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1dj9A1 GLU 287 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 1dj9A1 GLU 287 HG2 0.04 0.04 -0.11 -0.04 2.34 2.27 1dj9A1 GLU 287 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1dj9A1 GLY 288 H -0.04 0.15 -0.34 -0.55 8.43 7.66 1dj9A1 GLY 288 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.75 1dj9A1 GLY 288 HA3 -0.05 0.33 0.30 -0.51 4.01 4.08 1dj9A1 ASP 289 H -0.00 0.35 -0.14 -0.55 8.40 8.06 1dj9A1 ASP 289 HA 0.02 0.04 0.44 -0.75 4.63 4.39 1dj9A1 ASP 289 HB2 0.02 0.09 0.16 -0.04 2.71 2.93 1dj9A1 ASP 289 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 1dj9A1 ALA 290 H 0.01 0.53 -0.06 -0.55 8.40 8.34 1dj9A1 ALA 290 HA 0.02 -0.02 0.47 -0.75 4.34 4.07 1dj9A1 ALA 290 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1dj9A1 ARG 291 H 0.02 0.68 -0.13 -0.55 8.46 8.48 1dj9A1 ARG 291 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 1dj9A1 ARG 291 HB2 0.02 0.17 0.20 -0.04 1.90 2.25 1dj9A1 ARG 291 HB3 0.04 -0.07 0.11 -0.04 1.80 1.83 1dj9A1 ARG 291 HG2 0.04 -0.02 0.06 -0.04 1.67 1.71 1dj9A1 ARG 291 HG3 0.03 0.06 0.08 -0.04 1.67 1.80 1dj9A1 ARG 291 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.05 1dj9A1 ARG 291 HD3 0.04 0.20 0.02 -0.04 3.22 3.44 1dj9A1 ARG 292 H 0.03 0.48 -0.13 -0.55 8.46 8.29 1dj9A1 ARG 292 HA 0.05 0.02 0.43 -0.75 4.34 4.08 1dj9A1 ARG 292 HB2 0.04 0.02 0.21 -0.04 1.90 2.13 1dj9A1 ARG 292 HB3 0.05 -0.05 0.07 -0.04 1.80 1.82 1dj9A1 ARG 292 HG2 0.06 0.01 0.11 -0.04 1.67 1.80 1dj9A1 ARG 292 HG3 0.04 0.18 0.13 -0.04 1.67 1.98 1dj9A1 ARG 292 HD2 0.05 0.00 -0.08 -0.04 3.22 3.15 1dj9A1 ARG 292 HD3 0.07 -0.12 -0.38 -0.04 3.22 2.74 1dj9A1 GLU 293 H 0.04 0.62 -0.10 -0.55 8.60 8.61 1dj9A1 GLU 293 HA 0.04 0.00 0.48 -0.75 4.29 4.06 1dj9A1 GLU 293 HB2 0.03 0.21 0.18 -0.04 2.09 2.47 1dj9A1 GLU 293 HB3 0.03 0.01 0.08 -0.04 1.99 2.08 1dj9A1 GLU 293 HG2 0.03 -0.02 0.03 -0.04 2.34 2.35 1dj9A1 GLU 293 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1dj9A1 LYS 294 H 0.04 0.70 0.04 -0.55 8.42 8.65 1dj9A1 LYS 294 HA 0.04 -0.03 0.53 -0.75 4.32 4.11 1dj9A1 LYS 294 HB2 0.04 0.06 0.18 -0.04 1.87 2.11 1dj9A1 LYS 294 HB3 0.05 0.08 0.17 -0.04 1.79 2.05 1dj9A1 LYS 294 HG2 0.05 -0.12 0.07 -0.04 1.46 1.42 1dj9A1 LYS 294 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 1dj9A1 LYS 294 HD2 0.05 0.10 0.09 -0.04 1.69 1.90 1dj9A1 LYS 294 HD3 0.07 -0.04 -0.05 -0.04 1.68 1.61 1dj9A1 LYS 294 HE2 0.05 -0.19 0.08 -0.04 2.99 2.89 1dj9A1 LYS 294 HE3 0.04 -0.09 0.05 -0.04 2.99 2.95 1dj9A1 LEU 295 H 0.05 0.66 -0.12 -0.55 8.37 8.41 1dj9A1 LEU 295 HA 0.07 -0.03 0.33 -0.75 4.35 3.97 1dj9A1 LEU 295 HB2 0.08 -0.01 0.10 -0.04 1.64 1.77 1dj9A1 LEU 295 HB3 0.06 0.15 0.19 -0.04 1.64 2.00 1dj9A1 LEU 295 HG 0.04 0.02 -0.19 -0.04 1.64 1.46 1dj9A1 LEU 295 HD13 0.07 -0.05 -0.19 -0.04 0.93 0.72 1dj9A1 LEU 295 HD23 0.07 0.04 -0.00 -0.04 0.89 0.96 1dj9A1 ALA 296 H 0.04 0.61 -0.12 -0.55 8.40 8.39 1dj9A1 ALA 296 HA 0.04 0.02 0.42 -0.75 4.34 4.07 1dj9A1 ALA 296 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1dj9A1 ALA 297 H 0.04 0.66 -0.13 -0.55 8.40 8.43 1dj9A1 ALA 297 HA 0.04 -0.01 0.47 -0.75 4.34 4.08 1dj9A1 ALA 297 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1dj9A1 LEU 298 H 0.06 0.75 -0.05 -0.55 8.37 8.58 1dj9A1 LEU 298 HA 0.07 -0.05 0.47 -0.75 4.35 4.08 1dj9A1 LEU 298 HB2 0.06 0.18 0.10 -0.04 1.64 1.95 1dj9A1 LEU 298 HB3 0.06 -0.09 -0.05 -0.04 1.64 1.52 1dj9A1 LEU 298 HG 0.07 0.16 -0.00 -0.04 1.64 1.82 1dj9A1 LEU 298 HD13 0.10 0.00 -0.17 -0.04 0.93 0.83 1dj9A1 LEU 298 HD23 0.07 -0.05 -0.20 -0.04 0.89 0.67 1dj9A1 ILE 299 H 0.06 0.67 -0.10 -0.55 8.25 8.33 1dj9A1 ILE 299 HA 0.11 0.00 0.40 -0.75 4.18 3.93 1dj9A1 ILE 299 HB 0.05 0.09 0.16 -0.04 1.89 2.14 1dj9A1 ILE 299 HG12 0.03 0.05 -0.19 -0.04 1.49 1.33 1dj9A1 ILE 299 HG13 0.04 0.04 -0.05 -0.04 1.21 1.19 1dj9A1 ILE 299 HG23 0.06 0.03 -0.18 -0.04 0.93 0.80 1dj9A1 ILE 299 HD13 0.01 -0.01 -0.35 -0.04 0.88 0.49 1dj9A1 THR 300 H 0.05 0.60 -0.15 -0.55 8.28 8.23 1dj9A1 THR 300 HA 0.04 -0.01 0.34 -0.75 4.39 4.00 1dj9A1 THR 300 HB 0.04 0.22 0.16 -0.04 4.32 4.70 1dj9A1 THR 300 HG23 0.02 -0.04 -0.06 -0.04 1.22 1.10 1dj9A1 ARG 301 H 0.07 0.35 -0.46 -0.55 8.46 7.87 1dj9A1 ARG 301 HA 0.03 -0.01 0.34 -0.75 4.34 3.94 1dj9A1 ARG 301 HB2 0.05 0.10 0.12 -0.04 1.90 2.13 1dj9A1 ARG 301 HB3 0.08 0.08 0.18 -0.04 1.80 2.10 1dj9A1 ARG 301 HG2 0.05 0.01 -0.13 -0.04 1.67 1.57 1dj9A1 ARG 301 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1dj9A1 ARG 301 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1dj9A1 ARG 301 HD3 0.06 -0.05 0.02 -0.04 3.22 3.21 1dj9A1 PHE 302 H 0.18 0.71 0.02 -0.55 8.34 8.70 1dj9A1 PHE 302 HA -0.04 0.00 0.39 -0.75 4.62 4.22 1dj9A1 PHE 302 HB2 -0.07 -0.09 0.07 -0.04 3.15 3.02 1dj9A1 PHE 302 HB3 -0.04 0.12 0.16 -0.04 3.06 3.26 1dj9A1 PHE 302 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.07 1dj9A1 PHE 302 HE2 -0.10 0.03 -0.11 -0.04 7.38 7.16 1dj9A1 PHE 302 HZ -0.09 0.03 -0.08 -0.04 7.32 7.14 1dj9A1 ARG 303 H 0.09 0.79 -0.08 -0.55 8.46 8.70 1dj9A1 ARG 303 HA -0.25 0.02 0.34 -0.75 4.34 3.69 1dj9A1 ARG 303 HB2 0.03 0.14 0.10 -0.04 1.90 2.13 1dj9A1 ARG 303 HB3 -0.02 -0.06 -0.08 -0.04 1.80 1.60 1dj9A1 ARG 303 HG2 0.02 -0.05 0.01 -0.04 1.67 1.62 1dj9A1 ARG 303 HG3 0.14 0.03 0.01 -0.04 1.67 1.81 1dj9A1 ARG 303 HD2 0.06 0.30 0.06 -0.04 3.22 3.60 1dj9A1 ARG 303 HD3 0.05 -0.07 -0.09 -0.04 3.22 3.07 1dj9A1 ALA 304 H -0.04 0.77 -0.04 -0.55 8.40 8.55 1dj9A1 ALA 304 HA -0.05 -0.00 0.53 -0.75 4.34 4.07 1dj9A1 ALA 304 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1dj9A1 GLY 305 H -0.13 0.44 -0.46 -0.55 8.43 7.73 1dj9A1 GLY 305 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1dj9A1 GLY 305 HA3 -0.09 0.07 0.30 -0.51 4.01 3.78 1dj9A1 VAL 306 H -0.32 0.40 -0.24 -0.55 8.24 7.52 1dj9A1 VAL 306 HA -0.21 0.04 0.38 -0.75 4.13 3.59 1dj9A1 VAL 306 HB -0.50 0.13 0.11 -0.04 2.12 1.82 1dj9A1 VAL 306 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.65 1dj9A1 VAL 306 HG23 -0.36 -0.01 -0.06 -0.04 0.95 0.48 1dj9A1 GLN 307 H -0.09 0.36 -0.57 -0.55 8.47 7.63 1dj9A1 GLN 307 HA -0.05 0.04 0.47 -0.75 4.36 4.06 1dj9A1 GLN 307 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 1dj9A1 GLN 307 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.92 1dj9A1 GLN 307 HG2 -0.04 -0.06 0.06 -0.04 2.40 2.31 1dj9A1 GLN 307 HG3 -0.06 0.24 0.22 -0.04 2.39 2.74 1dj9A1 GLN 307 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 1dj9A1 GLN 307 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1dj9A1 ASP 308 H 0.00 0.25 -0.12 -0.55 8.40 7.98 1dj9A1 ASP 308 HA -0.01 0.03 0.48 -0.75 4.63 4.37 1dj9A1 ASP 308 HB2 0.19 0.07 0.03 -0.04 2.71 2.96 1dj9A1 ASP 308 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.72 1dj9A1 LEU 309 H -0.07 0.36 -0.98 -0.55 8.37 7.14 1dj9A1 LEU 309 HA -0.18 0.20 0.93 -0.75 4.35 4.55 1dj9A1 LEU 309 HB2 -0.15 0.11 0.04 -0.04 1.64 1.59 1dj9A1 LEU 309 HB3 -0.41 -0.10 -0.12 -0.04 1.64 0.97 1dj9A1 LEU 309 HG -0.44 -0.00 -0.25 -0.04 1.64 0.91 1dj9A1 LEU 309 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.53 1dj9A1 LEU 309 HD23 -0.37 0.01 -0.13 -0.04 0.89 0.36 1dj9A1 PRO 310 HA -0.17 0.12 0.60 -0.51 4.44 4.48 1dj9A1 PRO 310 HB2 -0.20 -0.02 0.26 -0.04 2.28 2.28 1dj9A1 PRO 310 HB3 -0.18 -0.00 0.13 -0.04 2.02 1.93 1dj9A1 PRO 310 HG2 -0.82 0.02 0.08 -0.04 2.03 1.27 1dj9A1 PRO 310 HG3 -0.28 0.02 0.12 -0.04 2.03 1.85 1dj9A1 PRO 310 HD2 -0.82 0.13 0.15 -0.04 3.68 3.10 1dj9A1 PRO 310 HD3 -0.27 0.20 0.23 -0.04 3.65 3.76 1dj9A1 PHE 311 H -0.10 0.43 -0.35 -0.55 8.34 7.76 1dj9A1 PHE 311 HA -0.02 0.22 0.97 -0.75 4.62 5.04 1dj9A1 PHE 311 HB2 -0.05 0.08 -0.07 -0.04 3.15 3.07 1dj9A1 PHE 311 HB3 -0.02 -0.20 0.19 -0.04 3.06 2.99 1dj9A1 PHE 311 HD2 -0.05 0.06 -0.02 -0.04 7.28 7.23 1dj9A1 PHE 311 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.28 1dj9A1 PHE 311 HZ -0.03 0.09 0.04 -0.04 7.32 7.38 1dj9A1 THR 312 H 0.17 0.18 0.16 -0.55 8.28 8.24 1dj9A1 THR 312 HA 0.05 0.16 0.80 -0.75 4.39 4.65 1dj9A1 THR 312 HB 0.03 -0.09 0.06 -0.04 4.32 4.28 1dj9A1 THR 312 HG23 0.04 0.01 0.01 -0.04 1.22 1.23 1dj9A1 LEU 313 H 0.03 0.22 0.06 -0.55 8.37 8.13 1dj9A1 LEU 313 HA 0.04 0.28 0.75 -0.75 4.35 4.66 1dj9A1 LEU 313 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 1dj9A1 LEU 313 HB3 0.00 -0.07 0.16 -0.04 1.64 1.69 1dj9A1 LEU 313 HG 0.01 -0.10 0.08 -0.04 1.64 1.58 1dj9A1 LEU 313 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 1dj9A1 LEU 313 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1dj9A1 ALA 314 H 0.04 0.28 -0.95 -0.55 8.40 7.22 1dj9A1 ALA 314 HA 0.02 -0.11 0.25 -0.75 4.34 3.75 1dj9A1 ALA 314 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1dj9A1 ASP 315 H 0.02 -0.05 0.18 -0.55 8.40 8.01 1dj9A1 ASP 315 HA 0.03 0.18 0.36 -0.75 4.63 4.45 1dj9A1 ASP 315 HB2 0.02 -0.02 0.18 -0.04 2.71 2.85 1dj9A1 ASP 315 HB3 0.03 -0.09 0.22 -0.04 2.70 2.81 1dj9A1 SER 316 H 0.05 0.25 0.14 -0.55 8.46 8.35 1dj9A1 SER 316 HA 0.04 0.05 0.94 -0.75 4.49 4.76 1dj9A1 SER 316 HB2 0.04 0.18 0.12 -0.04 3.95 4.24 1dj9A1 SER 316 HB3 0.04 0.06 0.24 -0.04 3.93 4.24 1dj9A1 CYS 317 H 0.04 0.11 0.14 -0.55 8.50 8.24 1dj9A1 CYS 317 HA 0.04 0.21 0.77 -0.75 4.58 4.84 1dj9A1 CYS 317 HB2 0.03 -0.05 0.09 -0.04 2.97 3.00 1dj9A1 CYS 317 HB3 0.03 -0.02 0.13 -0.04 2.97 3.06 1dj9A1 SER 318 H 0.02 0.12 -0.05 -0.55 8.46 8.00 1dj9A1 SER 318 HA -0.02 0.19 0.79 -0.75 4.49 4.69 1dj9A1 SER 318 HB2 -0.08 -0.09 0.17 -0.04 3.95 3.90 1dj9A1 SER 318 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1dj9A1 ALA 319 H -0.19 0.10 0.13 -0.55 8.40 7.89 1dj9A1 ALA 319 HA -0.04 0.09 0.31 -0.75 4.34 3.94 1dj9A1 ALA 319 HB3 -0.31 0.07 0.11 -0.04 1.41 1.24 1dj9A1 ILE 320 H -0.10 -0.07 -0.58 -0.55 8.25 6.94 1dj9A1 ILE 320 HA 0.01 0.19 0.63 -0.75 4.18 4.25 1dj9A1 ILE 320 HB -0.05 -0.13 0.04 -0.04 1.89 1.71 1dj9A1 ILE 320 HG12 0.02 0.09 -0.08 -0.04 1.49 1.48 1dj9A1 ILE 320 HG13 -0.14 -0.16 -0.09 -0.04 1.21 0.78 1dj9A1 ILE 320 HG23 -0.01 0.02 -0.43 -0.04 0.93 0.47 1dj9A1 ILE 320 HD13 -0.20 0.02 -0.05 -0.04 0.88 0.61 1dj9A1 GLN 321 H -0.03 0.87 0.19 -0.55 8.47 8.95 1dj9A1 GLN 321 HA 0.03 0.25 0.95 -0.75 4.36 4.84 1dj9A1 GLN 321 HB2 -0.17 -0.09 0.10 -0.04 2.15 1.95 1dj9A1 GLN 321 HB3 0.17 0.04 0.01 -0.04 2.02 2.19 1dj9A1 GLN 321 HG2 -0.04 -0.12 -0.76 -0.04 2.40 1.44 1dj9A1 GLN 321 HG3 -0.13 -0.11 -0.17 -0.04 2.39 1.94 1dj9A1 GLN 321 HE21 0.07 0.20 -0.14 -0.04 6.97 7.06 1dj9A1 GLN 321 HE22 0.03 0.30 -0.19 -0.04 7.69 7.78 1dj9A1 PRO 322 HA -0.01 0.15 0.49 -0.51 4.44 4.56 1dj9A1 PRO 322 HB2 -0.00 -0.12 0.00 -0.04 2.28 2.13 1dj9A1 PRO 322 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 1dj9A1 PRO 322 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 1dj9A1 PRO 322 HG3 0.01 0.08 0.01 -0.04 2.03 2.08 1dj9A1 PRO 322 HD2 0.03 0.25 0.18 -0.04 3.68 4.10 1dj9A1 PRO 322 HD3 0.02 0.25 -0.00 -0.04 3.65 3.88 1dj9A1 LEU 323 H -0.02 0.15 0.11 -0.55 8.37 8.07 1dj9A1 LEU 323 HA -0.01 0.01 0.62 -0.75 4.35 4.21 1dj9A1 LEU 323 HB2 -0.08 -0.10 0.31 -0.04 1.64 1.72 1dj9A1 LEU 323 HB3 -0.12 -0.01 0.19 -0.04 1.64 1.67 1dj9A1 LEU 323 HG -0.01 0.14 -0.29 -0.04 1.64 1.44 1dj9A1 LEU 323 HD13 -0.15 -0.04 0.03 -0.04 0.93 0.73 1dj9A1 LEU 323 HD23 0.05 -0.02 0.32 -0.04 0.89 1.19 1dj9A1 ILE 324 H -0.01 0.06 0.12 -0.55 8.25 7.88 1dj9A1 ILE 324 HA -0.02 0.16 0.31 -0.75 4.18 3.87 1dj9A1 ILE 324 HB -0.01 -0.05 0.12 -0.04 1.89 1.90 1dj9A1 ILE 324 HG12 -0.02 -0.14 0.16 -0.04 1.49 1.45 1dj9A1 ILE 324 HG13 -0.02 -0.01 0.09 -0.04 1.21 1.23 1dj9A1 ILE 324 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.69 1dj9A1 ILE 324 HD13 -0.01 0.06 0.04 -0.04 0.88 0.93 1dj9A1 VAL 325 H -0.02 0.22 0.06 -0.55 8.24 7.96 1dj9A1 VAL 325 HA -0.04 0.25 0.98 -0.75 4.13 4.57 1dj9A1 VAL 325 HB -0.02 0.03 0.05 -0.04 2.12 2.13 1dj9A1 VAL 325 HG13 -0.02 0.01 -0.37 -0.04 0.97 0.55 1dj9A1 VAL 325 HG23 -0.04 -0.01 -0.41 -0.04 0.95 0.46 1dj9A1 GLY 326 H -0.02 0.36 0.03 -0.55 8.43 8.26 1dj9A1 GLY 326 HA2 0.00 0.09 0.75 -0.51 4.01 4.35 1dj9A1 GLY 326 HA3 0.01 0.02 0.40 -0.51 4.01 3.94 1dj9A1 ASP 327 H -0.01 0.26 -0.52 -0.55 8.40 7.58 1dj9A1 ASP 327 HA -0.01 -0.05 0.29 -0.75 4.63 4.11 1dj9A1 ASP 327 HB2 0.00 0.29 0.36 -0.04 2.71 3.32 1dj9A1 ASP 327 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.58 1dj9A1 ASN 328 H -0.01 0.10 -0.07 -0.55 8.53 8.00 1dj9A1 ASN 328 HA -0.02 0.07 0.32 -0.75 4.76 4.38 1dj9A1 ASN 328 HB2 -0.04 0.45 0.15 -0.04 2.88 3.40 1dj9A1 ASN 328 HB3 -0.03 -0.14 -0.31 -0.04 2.79 2.27 1dj9A1 ASN 328 HD21 -0.05 -0.14 -0.49 -0.04 7.03 6.32 1dj9A1 ASN 328 HD22 -0.04 0.02 -0.32 -0.04 7.74 7.36 1dj9A1 SER 329 H -0.02 0.22 0.09 -0.55 8.46 8.20 1dj9A1 SER 329 HA -0.01 0.05 0.53 -0.75 4.49 4.31 1dj9A1 SER 329 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1dj9A1 SER 329 HB3 -0.01 -0.02 0.21 -0.04 3.93 4.07 1dj9A1 ARG 330 H -0.01 0.72 0.77 -0.55 8.46 9.38 1dj9A1 ARG 330 HA -0.02 -0.14 0.15 -0.75 4.34 3.57 1dj9A1 ARG 330 HB2 -0.01 -0.10 0.01 -0.04 1.90 1.76 1dj9A1 ARG 330 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.91 1dj9A1 ARG 330 HG2 -0.01 -0.03 0.13 -0.04 1.67 1.72 1dj9A1 ARG 330 HG3 -0.01 0.07 0.21 -0.04 1.67 1.91 1dj9A1 ARG 330 HD2 -0.00 0.17 0.01 -0.04 3.22 3.37 1dj9A1 ARG 330 HD3 -0.00 -0.17 0.05 -0.04 3.22 3.05 1dj9A1 ALA 331 H -0.03 -0.08 -0.10 -0.55 8.40 7.64 1dj9A1 ALA 331 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1dj9A1 ALA 331 HB3 -0.01 0.04 0.13 -0.04 1.41 1.52 1dj9A1 LEU 332 H -0.03 0.74 0.13 -0.55 8.37 8.66 1dj9A1 LEU 332 HA -0.07 -0.00 0.28 -0.75 4.35 3.80 1dj9A1 LEU 332 HB2 -0.08 0.23 -0.20 -0.04 1.64 1.55 1dj9A1 LEU 332 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.49 1dj9A1 LEU 332 HG -0.10 -0.10 -0.05 -0.04 1.64 1.34 1dj9A1 LEU 332 HD13 -0.15 -0.22 -0.04 -0.04 0.93 0.48 1dj9A1 LEU 332 HD23 -0.19 0.05 -0.15 -0.04 0.89 0.56 1dj9A1 GLN 333 H -0.08 -0.00 0.07 -0.55 8.47 7.91 1dj9A1 GLN 333 HA -0.08 -0.39 0.24 -0.75 4.36 3.39 1dj9A1 GLN 333 HB2 -0.04 0.03 -0.01 -0.04 2.15 2.09 1dj9A1 GLN 333 HB3 -0.03 0.12 0.24 -0.04 2.02 2.31 1dj9A1 GLN 333 HG2 -0.04 0.08 0.04 -0.04 2.40 2.45 1dj9A1 GLN 333 HG3 -0.04 -0.14 0.05 -0.04 2.39 2.23 1dj9A1 GLN 333 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 1dj9A1 GLN 333 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1dj9A1 LEU 334 H -0.10 0.33 0.11 -0.55 8.37 8.17 1dj9A1 LEU 334 HA -0.05 0.09 0.34 -0.75 4.35 3.97 1dj9A1 LEU 334 HB2 -0.15 0.14 0.19 -0.04 1.64 1.78 1dj9A1 LEU 334 HB3 -0.14 0.04 -0.05 -0.04 1.64 1.44 1dj9A1 LEU 334 HG -0.05 -0.06 0.08 -0.04 1.64 1.57 1dj9A1 LEU 334 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 1dj9A1 LEU 334 HD23 -0.15 0.06 0.04 -0.04 0.89 0.80 1dj9A1 ALA 335 H -0.10 0.16 -0.18 -0.55 8.40 7.73 1dj9A1 ALA 335 HA -0.15 0.15 0.23 -0.75 4.34 3.82 1dj9A1 ALA 335 HB3 -0.15 -0.02 -0.04 -0.04 1.41 1.16 1dj9A1 GLU 336 H -0.10 -0.07 -0.33 -0.55 8.60 7.56 1dj9A1 GLU 336 HA -0.19 0.19 0.57 -0.75 4.29 4.11 1dj9A1 GLU 336 HB2 -0.09 -0.09 0.01 -0.04 2.09 1.88 1dj9A1 GLU 336 HB3 -0.06 0.09 -0.08 -0.04 1.99 1.90 1dj9A1 GLU 336 HG2 -0.07 0.04 -0.05 -0.04 2.34 2.23 1dj9A1 GLU 336 HG3 -0.10 0.03 0.01 -0.04 2.34 2.24 1dj9A1 LYS 337 H -0.06 -0.06 -0.07 -0.55 8.42 7.68 1dj9A1 LYS 337 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1dj9A1 LYS 337 HB2 -0.01 0.14 0.11 -0.04 1.87 2.06 1dj9A1 LYS 337 HB3 0.00 0.10 0.08 -0.04 1.79 1.93 1dj9A1 LYS 337 HG2 -0.04 -0.23 0.12 -0.04 1.46 1.27 1dj9A1 LYS 337 HG3 -0.01 0.09 0.07 -0.04 1.46 1.58 1dj9A1 LYS 337 HD2 -0.03 -0.18 -0.02 -0.04 1.69 1.42 1dj9A1 LYS 337 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 1dj9A1 LYS 337 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 1dj9A1 LYS 337 HE3 0.00 0.10 0.04 -0.04 2.99 3.09 1dj9A1 LEU 338 H -0.05 0.51 -0.10 -0.55 8.37 8.19 1dj9A1 LEU 338 HA 0.02 0.11 0.33 -0.75 4.35 4.06 1dj9A1 LEU 338 HB2 -0.08 -0.07 -0.01 -0.04 1.64 1.44 1dj9A1 LEU 338 HB3 -0.00 0.18 -0.05 -0.04 1.64 1.73 1dj9A1 LEU 338 HG -0.02 0.00 -0.07 -0.04 1.64 1.50 1dj9A1 LEU 338 HD13 -0.02 0.04 -0.12 -0.04 0.93 0.79 1dj9A1 LEU 338 HD23 -0.10 -0.03 -0.23 -0.04 0.89 0.49 1dj9A1 ARG 339 H -0.12 0.19 -0.33 -0.55 8.46 7.64 1dj9A1 ARG 339 HA -0.01 -0.01 0.26 -0.75 4.34 3.82 1dj9A1 ARG 339 HB2 -0.26 -0.03 0.37 -0.04 1.90 1.94 1dj9A1 ARG 339 HB3 -0.20 -0.03 -0.01 -0.04 1.80 1.52 1dj9A1 ARG 339 HG2 -1.30 -0.07 0.04 -0.04 1.67 0.30 1dj9A1 ARG 339 HG3 -0.83 -0.04 0.19 -0.04 1.67 0.95 1dj9A1 ARG 339 HD2 -0.57 -0.06 0.00 -0.04 3.22 2.55 1dj9A1 ARG 339 HD3 -0.92 -0.04 -0.00 -0.04 3.22 2.22 1dj9A1 GLN 340 H 0.01 0.91 0.02 -0.55 8.47 8.86 1dj9A1 GLN 340 HA 0.12 -0.02 0.49 -0.75 4.36 4.20 1dj9A1 GLN 340 HB2 0.02 0.10 0.15 -0.04 2.15 2.38 1dj9A1 GLN 340 HB3 0.04 -0.02 0.02 -0.04 2.02 2.03 1dj9A1 GLN 340 HG2 0.04 -0.04 0.04 -0.04 2.40 2.39 1dj9A1 GLN 340 HG3 0.05 -0.04 0.02 -0.04 2.39 2.38 1dj9A1 GLN 340 HE21 -0.03 -0.13 -0.12 -0.04 6.97 6.65 1dj9A1 GLN 340 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1dj9A1 GLN 341 H 0.08 0.31 -0.59 -0.55 8.47 7.72 1dj9A1 GLN 341 HA 0.07 0.14 0.79 -0.75 4.36 4.61 1dj9A1 GLN 341 HB2 0.07 0.02 0.14 -0.04 2.15 2.34 1dj9A1 GLN 341 HB3 0.08 -0.08 0.20 -0.04 2.02 2.18 1dj9A1 GLN 341 HG2 0.05 -0.10 -0.13 -0.04 2.40 2.18 1dj9A1 GLN 341 HG3 0.04 0.03 -0.01 -0.04 2.39 2.42 1dj9A1 GLN 341 HE21 0.05 0.45 0.26 -0.04 6.97 7.69 1dj9A1 GLN 341 HE22 0.05 -0.07 0.12 -0.04 7.69 7.74 1dj9A1 GLY 342 H 0.24 0.45 -0.29 -0.55 8.43 8.28 1dj9A1 GLY 342 HA2 0.22 0.03 0.35 -0.51 4.01 4.10 1dj9A1 GLY 342 HA3 0.16 0.09 0.60 -0.51 4.01 4.34 1dj9A1 CYS 343 H 0.22 0.65 -0.15 -0.55 8.50 8.67 1dj9A1 CYS 343 HA 0.34 0.15 0.91 -0.75 4.58 5.23 1dj9A1 CYS 343 HB2 0.13 -0.02 0.02 -0.04 2.97 3.06 1dj9A1 CYS 343 HB3 0.27 -0.04 -0.10 -0.04 2.97 3.06 1dj9A1 TRP 344 H 0.36 0.80 0.15 -0.55 7.97 8.74 1dj9A1 TRP 344 HA -0.10 0.05 0.39 -0.75 4.62 4.21 1dj9A1 TRP 344 HB2 -0.22 0.01 0.00 -0.04 3.23 2.99 1dj9A1 TRP 344 HB3 -0.06 -0.14 0.17 -0.04 3.23 3.16 1dj9A1 TRP 344 HD1 -0.02 -0.11 -0.29 -0.04 7.22 6.76 1dj9A1 TRP 344 HE1 -0.09 -0.03 -0.09 -0.04 10.20 9.96 1dj9A1 TRP 344 HE3 -1.85 0.03 -0.08 -0.04 7.59 5.64 1dj9A1 TRP 344 HZ2 -1.89 -0.02 -0.04 -0.04 7.44 5.45 1dj9A1 TRP 344 HZ3 -0.62 0.03 -0.08 -0.04 7.13 6.41 1dj9A1 TRP 344 HH2 -0.45 -0.02 -0.06 -0.04 7.19 6.62 1dj9A1 VAL 345 H -0.42 0.22 0.25 -0.55 8.24 7.74 1dj9A1 VAL 345 HA 0.05 0.23 0.72 -0.75 4.13 4.37 1dj9A1 VAL 345 HB -0.06 -0.05 0.05 -0.04 2.12 2.01 1dj9A1 VAL 345 HG13 0.03 0.07 -0.30 -0.04 0.97 0.72 1dj9A1 VAL 345 HG23 -0.18 0.00 -0.07 -0.04 0.95 0.66 1dj9A1 THR 346 H -0.05 0.24 0.13 -0.55 8.28 8.06 1dj9A1 THR 346 HA -0.12 0.16 0.93 -0.75 4.39 4.61 1dj9A1 THR 346 HB 0.09 0.02 -0.16 -0.04 4.32 4.23 1dj9A1 THR 346 HG23 0.07 -0.01 -0.26 -0.04 1.22 0.97 1dj9A1 GLY 347 H -0.03 0.24 0.18 -0.55 8.43 8.26 1dj9A1 GLY 347 HA2 -0.03 0.37 0.78 -0.51 4.01 4.62 1dj9A1 GLY 347 HA3 -0.03 0.03 0.26 -0.51 4.01 3.75 1dj9A1 ILE 348 H -0.01 0.92 0.37 -0.55 8.25 8.99 1dj9A1 ILE 348 HA 0.02 0.17 0.96 -0.75 4.18 4.58 1dj9A1 ILE 348 HB 0.03 0.01 -0.04 -0.04 1.89 1.85 1dj9A1 ILE 348 HG12 0.02 -0.04 -0.16 -0.04 1.49 1.27 1dj9A1 ILE 348 HG13 0.01 -0.03 -0.45 -0.04 1.21 0.69 1dj9A1 ILE 348 HG23 0.00 0.02 -0.01 -0.04 0.93 0.90 1dj9A1 ILE 348 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 1dj9A1 ARG 349 H 0.01 0.25 0.18 -0.55 8.46 8.35 1dj9A1 ARG 349 HA -0.00 0.06 0.81 -0.75 4.34 4.45 1dj9A1 ARG 349 HB2 0.00 0.19 -0.02 -0.04 1.90 2.03 1dj9A1 ARG 349 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 1dj9A1 ARG 349 HG2 -0.00 -0.15 -0.42 -0.04 1.67 1.05 1dj9A1 ARG 349 HG3 0.01 -0.02 -0.06 -0.04 1.67 1.56 1dj9A1 ARG 349 HD2 0.00 0.15 -0.00 -0.04 3.22 3.33 1dj9A1 ARG 349 HD3 -0.00 0.07 -0.47 -0.04 3.22 2.78 1dj9A1 PRO 350 HA -0.00 0.04 0.49 -0.51 4.44 4.46 1dj9A1 PRO 350 HB2 -0.00 0.05 0.06 -0.04 2.28 2.35 1dj9A1 PRO 350 HB3 -0.01 0.02 0.19 -0.04 2.02 2.18 1dj9A1 PRO 350 HG2 -0.01 0.16 0.16 -0.04 2.03 2.30 1dj9A1 PRO 350 HG3 -0.01 0.01 -0.09 -0.04 2.03 1.90 1dj9A1 PRO 350 HD2 -0.00 0.18 0.24 -0.04 3.68 4.05 1dj9A1 PRO 350 HD3 -0.01 0.02 0.15 -0.04 3.65 3.77 1dj9A1 PRO 351 HA -0.00 0.11 0.35 -0.51 4.44 4.38 1dj9A1 PRO 351 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 1dj9A1 PRO 351 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1dj9A1 PRO 351 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.92 1dj9A1 PRO 351 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1dj9A1 PRO 351 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1dj9A1 PRO 351 HD3 0.01 0.13 0.33 -0.04 3.65 4.07 1dj9A1 THR 352 H 0.00 0.40 0.05 -0.55 8.28 8.19 1dj9A1 THR 352 HA -0.00 -0.01 0.37 -0.75 4.39 4.00 1dj9A1 THR 352 HB 0.01 0.20 0.06 -0.04 4.32 4.55 1dj9A1 THR 352 HG23 0.03 -0.04 -0.09 -0.04 1.22 1.08 1dj9A1 VAL 353 H -0.00 0.14 -0.45 -0.55 8.24 7.38 1dj9A1 VAL 353 HA -0.02 0.13 0.56 -0.75 4.13 4.04 1dj9A1 VAL 353 HB -0.01 -0.04 -0.45 -0.04 2.12 1.59 1dj9A1 VAL 353 HG13 -0.02 0.01 -0.76 -0.04 0.97 0.17 1dj9A1 VAL 353 HG23 -0.02 0.05 -0.15 -0.04 0.95 0.79 1dj9A1 PRO 354 HA -0.02 0.12 0.70 -0.51 4.44 4.73 1dj9A1 PRO 354 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 1dj9A1 PRO 354 HB3 -0.04 0.07 -0.02 -0.04 2.02 1.98 1dj9A1 PRO 354 HG2 -0.05 0.03 0.12 -0.04 2.03 2.08 1dj9A1 PRO 354 HG3 -0.08 -0.01 0.03 -0.04 2.03 1.93 1dj9A1 PRO 354 HD2 -0.04 0.14 0.03 -0.04 3.68 3.76 1dj9A1 PRO 354 HD3 -0.05 0.12 0.12 -0.04 3.65 3.80 1dj9A1 ALA 355 H -0.01 0.21 0.16 -0.55 8.40 8.21 1dj9A1 ALA 355 HA -0.01 0.06 0.31 -0.75 4.34 3.95 1dj9A1 ALA 355 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1dj9A1 GLY 356 H -0.01 0.17 0.11 -0.55 8.43 8.15 1dj9A1 GLY 356 HA2 -0.01 0.10 0.71 -0.51 4.01 4.30 1dj9A1 GLY 356 HA3 -0.01 0.04 0.46 -0.51 4.01 3.99 1dj9A1 ILE 357 H -0.01 0.32 -0.31 -0.55 8.25 7.69 1dj9A1 ILE 357 HA -0.02 0.06 0.61 -0.75 4.18 4.08 1dj9A1 ILE 357 HB -0.02 0.01 -0.63 -0.04 1.89 1.20 1dj9A1 ILE 357 HG12 -0.02 0.05 -0.19 -0.04 1.49 1.29 1dj9A1 ILE 357 HG13 -0.02 -0.17 -0.28 -0.04 1.21 0.70 1dj9A1 ILE 357 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1dj9A1 ILE 357 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 1dj9A1 ALA 358 H -0.01 -0.02 0.11 -0.55 8.40 7.93 1dj9A1 ALA 358 HA -0.01 0.30 0.72 -0.75 4.34 4.60 1dj9A1 ALA 358 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1dj9A1 ARG 359 H -0.02 0.31 0.30 -0.55 8.46 8.50 1dj9A1 ARG 359 HA -0.04 0.18 0.80 -0.75 4.34 4.53 1dj9A1 ARG 359 HB2 -0.02 -0.08 -0.19 -0.04 1.90 1.56 1dj9A1 ARG 359 HB3 -0.02 -0.09 -0.22 -0.04 1.80 1.42 1dj9A1 ARG 359 HG2 -0.02 0.63 -0.07 -0.04 1.67 2.18 1dj9A1 ARG 359 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1dj9A1 ARG 359 HD2 -0.02 -0.10 -0.13 -0.04 3.22 2.94 1dj9A1 ARG 359 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.00 1dj9A1 LEU 360 H -0.05 0.79 0.29 -0.55 8.37 8.85 1dj9A1 LEU 360 HA -0.05 0.40 0.92 -0.75 4.35 4.87 1dj9A1 LEU 360 HB2 -0.10 0.05 0.18 -0.04 1.64 1.73 1dj9A1 LEU 360 HB3 -0.08 0.03 0.19 -0.04 1.64 1.74 1dj9A1 LEU 360 HG -0.09 0.02 -0.04 -0.04 1.64 1.48 1dj9A1 LEU 360 HD13 -0.09 0.11 -0.12 -0.04 0.93 0.78 1dj9A1 LEU 360 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 1dj9A1 ARG 361 H -0.00 0.34 0.10 -0.55 8.46 8.34 1dj9A1 ARG 361 HA -0.01 0.14 0.75 -0.75 4.34 4.47 1dj9A1 ARG 361 HB2 0.01 -0.06 -0.04 -0.04 1.90 1.78 1dj9A1 ARG 361 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1dj9A1 ARG 361 HG2 0.03 0.12 -0.30 -0.04 1.67 1.48 1dj9A1 ARG 361 HG3 0.01 0.06 -0.06 -0.04 1.67 1.64 1dj9A1 ARG 361 HD2 0.04 -0.09 -0.07 -0.04 3.22 3.06 1dj9A1 ARG 361 HD3 0.07 0.03 -0.06 -0.04 3.22 3.22 1dj9A1 LEU 362 H -0.04 0.47 0.06 -0.55 8.37 8.31 1dj9A1 LEU 362 HA 0.01 0.24 0.61 -0.75 4.35 4.46 1dj9A1 LEU 362 HB2 -0.23 0.12 0.09 -0.04 1.64 1.59 1dj9A1 LEU 362 HB3 -0.25 -0.06 -0.01 -0.04 1.64 1.28 1dj9A1 LEU 362 HG -0.10 0.06 -0.02 -0.04 1.64 1.53 1dj9A1 LEU 362 HD13 -0.27 -0.00 -0.05 -0.04 0.93 0.57 1dj9A1 LEU 362 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.66 1dj9A1 THR 363 H 0.10 0.44 0.13 -0.55 8.28 8.41 1dj9A1 THR 363 HA 0.06 0.33 0.95 -0.75 4.39 4.97 1dj9A1 THR 363 HB 0.33 -0.04 -0.11 -0.04 4.32 4.47 1dj9A1 THR 363 HG23 0.16 0.00 -0.32 -0.04 1.22 1.02 1dj9A1 LEU 364 H 0.03 0.57 0.23 -0.55 8.37 8.65 1dj9A1 LEU 364 HA 0.09 0.08 0.71 -0.75 4.35 4.47 1dj9A1 LEU 364 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1dj9A1 LEU 364 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 1dj9A1 LEU 364 HG -0.20 0.07 -0.09 -0.04 1.64 1.37 1dj9A1 LEU 364 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.61 1dj9A1 LEU 364 HD23 -0.33 0.01 -0.14 -0.04 0.89 0.39 1dj9A1 THR 365 H 0.34 0.17 0.17 -0.55 8.28 8.42 1dj9A1 THR 365 HA 0.21 0.33 0.76 -0.75 4.39 4.93 1dj9A1 THR 365 HB 0.14 0.12 -0.18 -0.04 4.32 4.35 1dj9A1 THR 365 HG23 0.26 0.04 -0.31 -0.04 1.22 1.16 1dj9A1 ALA 366 H 0.11 0.47 0.14 -0.55 8.40 8.58 1dj9A1 ALA 366 HA 0.09 0.15 0.63 -0.75 4.34 4.45 1dj9A1 ALA 366 HB3 0.06 0.04 0.16 -0.04 1.41 1.63 1dj9A1 ALA 367 H 0.03 -0.02 -0.50 -0.55 8.40 7.36 1dj9A1 ALA 367 HA -0.01 0.18 0.59 -0.75 4.34 4.34 1dj9A1 ALA 367 HB3 -0.09 -0.03 0.08 -0.04 1.41 1.33 1dj9A1 HIS 368 H 0.09 0.25 -0.45 -0.55 8.41 7.76 1dj9A1 HIS 368 HA -0.13 0.09 0.53 -0.75 4.63 4.37 1dj9A1 HIS 368 HB2 0.03 0.19 0.12 -0.04 3.26 3.55 1dj9A1 HIS 368 HB3 0.03 -0.04 0.10 -0.04 3.20 3.24 1dj9A1 HIS 368 HD2 -0.29 -0.10 0.07 -0.04 6.97 6.61 1dj9A1 HIS 368 HE1 -0.25 0.35 0.15 -0.04 7.75 7.95 1dj9A1 GLU 369 H 0.13 0.13 0.24 -0.55 8.60 8.56 1dj9A1 GLU 369 HA 0.07 0.27 0.76 -0.75 4.29 4.64 1dj9A1 GLU 369 HB2 0.07 -0.08 0.09 -0.04 2.09 2.12 1dj9A1 GLU 369 HB3 0.06 -0.05 0.14 -0.04 1.99 2.11 1dj9A1 GLU 369 HG2 0.03 0.07 -0.30 -0.04 2.34 2.10 1dj9A1 GLU 369 HG3 0.07 0.01 -0.02 -0.04 2.34 2.35 1dj9A1 MET 370 H 0.06 0.26 0.16 -0.55 8.47 8.40 1dj9A1 MET 370 HA 0.07 0.12 0.38 -0.75 4.52 4.33 1dj9A1 MET 370 HB2 0.05 0.04 -0.01 -0.04 2.15 2.19 1dj9A1 MET 370 HB3 0.05 0.09 0.09 -0.04 2.03 2.23 1dj9A1 MET 370 HG2 0.05 0.02 0.08 -0.04 2.63 2.75 1dj9A1 MET 370 HG3 0.05 -0.04 0.15 -0.04 2.56 2.67 1dj9A1 MET 370 HE3 0.04 0.00 0.00 -0.04 2.10 2.10 1dj9A1 GLN 371 H 0.07 0.06 -0.31 -0.55 8.47 7.75 1dj9A1 GLN 371 HA 0.07 0.15 0.52 -0.75 4.36 4.34 1dj9A1 GLN 371 HB2 0.07 0.08 0.08 -0.04 2.15 2.34 1dj9A1 GLN 371 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1dj9A1 GLN 371 HG2 0.09 -0.03 -0.13 -0.04 2.40 2.29 1dj9A1 GLN 371 HG3 0.09 0.08 -0.06 -0.04 2.39 2.46 1dj9A1 GLN 371 HE21 0.07 0.03 0.01 -0.04 6.97 7.04 1dj9A1 GLN 371 HE22 0.10 0.05 -0.02 -0.04 7.69 7.79 1dj9A1 ASP 372 H 0.09 0.22 -0.27 -0.55 8.40 7.90 1dj9A1 ASP 372 HA 0.12 0.14 0.61 -0.75 4.63 4.75 1dj9A1 ASP 372 HB2 0.18 0.06 0.22 -0.04 2.71 3.13 1dj9A1 ASP 372 HB3 0.22 0.08 0.09 -0.04 2.70 3.04 1dj9A1 ILE 373 H 0.09 0.36 -0.04 -0.55 8.25 8.11 1dj9A1 ILE 373 HA -0.02 0.06 0.32 -0.75 4.18 3.78 1dj9A1 ILE 373 HB 0.07 0.09 0.08 -0.04 1.89 2.09 1dj9A1 ILE 373 HG12 0.05 -0.05 0.03 -0.04 1.49 1.48 1dj9A1 ILE 373 HG13 0.06 -0.02 -0.03 -0.04 1.21 1.18 1dj9A1 ILE 373 HG23 0.12 0.01 -0.13 -0.04 0.93 0.90 1dj9A1 ILE 373 HD13 -0.05 0.02 -0.05 -0.04 0.88 0.75 1dj9A1 ASP 374 H 0.08 0.23 -0.48 -0.55 8.40 7.68 1dj9A1 ASP 374 HA 0.07 0.09 0.39 -0.75 4.63 4.42 1dj9A1 ASP 374 HB2 0.07 -0.02 0.16 -0.04 2.71 2.88 1dj9A1 ASP 374 HB3 0.06 -0.01 0.03 -0.04 2.70 2.73 1dj9A1 ARG 375 H 0.09 0.32 -0.34 -0.55 8.46 7.97 1dj9A1 ARG 375 HA 0.08 0.02 0.46 -0.75 4.34 4.15 1dj9A1 ARG 375 HB2 0.10 0.02 0.17 -0.04 1.90 2.15 1dj9A1 ARG 375 HB3 0.14 0.13 0.25 -0.04 1.80 2.27 1dj9A1 ARG 375 HG2 0.14 -0.02 0.00 -0.04 1.67 1.76 1dj9A1 ARG 375 HG3 0.13 0.02 -0.25 -0.04 1.67 1.53 1dj9A1 ARG 375 HD2 0.09 -0.06 0.05 -0.04 3.22 3.25 1dj9A1 ARG 375 HD3 0.10 -0.04 0.02 -0.04 3.22 3.26 1dj9A1 LEU 376 H 0.06 0.55 -0.01 -0.55 8.37 8.43 1dj9A1 LEU 376 HA -0.01 0.02 0.38 -0.75 4.35 4.00 1dj9A1 LEU 376 HB2 -0.53 -0.03 0.02 -0.04 1.64 1.06 1dj9A1 LEU 376 HB3 -0.31 0.03 0.06 -0.04 1.64 1.39 1dj9A1 LEU 376 HG -0.10 0.06 -0.30 -0.04 1.64 1.26 1dj9A1 LEU 376 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 1dj9A1 LEU 376 HD23 -1.20 -0.01 -0.10 -0.04 0.89 -0.46 1dj9A1 LEU 377 H 0.04 0.45 -0.53 -0.55 8.37 7.78 1dj9A1 LEU 377 HA -0.02 0.03 0.43 -0.75 4.35 4.04 1dj9A1 LEU 377 HB2 0.08 0.09 0.20 -0.04 1.64 1.96 1dj9A1 LEU 377 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 1dj9A1 LEU 377 HG 0.10 0.10 0.03 -0.04 1.64 1.83 1dj9A1 LEU 377 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.87 1dj9A1 LEU 377 HD23 -0.17 0.04 -0.08 -0.04 0.89 0.63 1dj9A1 GLU 378 H 0.09 0.83 0.11 -0.55 8.60 9.08 1dj9A1 GLU 378 HA 0.15 -0.08 0.37 -0.75 4.29 3.97 1dj9A1 GLU 378 HB2 0.08 0.10 0.19 -0.04 2.09 2.42 1dj9A1 GLU 378 HB3 0.08 0.12 0.15 -0.04 1.99 2.30 1dj9A1 GLU 378 HG2 0.07 -0.00 -0.10 -0.04 2.34 2.26 1dj9A1 GLU 378 HG3 0.06 -0.07 0.02 -0.04 2.34 2.32 1dj9A1 VAL 379 H 0.07 0.77 -0.16 -0.55 8.24 8.37 1dj9A1 VAL 379 HA 0.07 0.36 0.44 -0.75 4.13 4.24 1dj9A1 VAL 379 HB 0.06 -0.01 0.08 -0.04 2.12 2.20 1dj9A1 VAL 379 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1dj9A1 VAL 379 HG23 0.08 0.02 0.02 -0.04 0.95 1.02 1dj9A1 LEU 380 H 0.02 0.60 -0.04 -0.55 8.37 8.41 1dj9A1 LEU 380 HA 0.06 -0.08 0.46 -0.75 4.35 4.04 1dj9A1 LEU 380 HB2 -0.06 0.10 0.10 -0.04 1.64 1.75 1dj9A1 LEU 380 HB3 0.21 -0.08 -0.03 -0.04 1.64 1.70 1dj9A1 LEU 380 HG -0.01 -0.01 0.07 -0.04 1.64 1.65 1dj9A1 LEU 380 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1dj9A1 LEU 380 HD23 -0.10 -0.04 -0.01 -0.04 0.89 0.70 1dj9A1 HIS 381 H 0.04 0.62 -0.31 -0.55 8.41 8.21 1dj9A1 HIS 381 HA 0.02 -0.00 0.55 -0.75 4.63 4.44 1dj9A1 HIS 381 HB2 0.02 0.10 0.15 -0.04 3.26 3.49 1dj9A1 HIS 381 HB3 0.00 -0.14 -0.01 -0.04 3.20 3.00 1dj9A1 HIS 381 HD2 -0.06 0.01 -0.00 -0.04 6.97 6.87 1dj9A1 HIS 381 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1dj9A1 GLY 382 H 0.13 1.08 0.09 -0.55 8.43 9.19 1dj9A1 GLY 382 HA2 0.07 0.08 0.29 -0.51 4.01 3.94 1dj9A1 GLY 382 HA3 0.07 -0.15 0.41 -0.51 4.01 3.83 1dj9A1 ASN 383 H 0.05 0.03 0.05 -0.55 8.53 8.11 1dj9A1 ASN 383 HA 0.03 -0.12 0.37 -0.75 4.76 4.30 1dj9A1 ASN 383 HB2 0.04 -0.08 0.05 -0.04 2.88 2.86 1dj9A1 ASN 383 HB3 0.06 0.12 -0.19 -0.04 2.79 2.74 1dj9A1 ASN 383 HD21 0.04 -0.02 -0.09 -0.04 7.03 6.92 1dj9A1 ASN 383 HD22 0.03 -0.07 -0.03 -0.04 7.74 7.64 1dj9A1 GLY 384 H 0.03 0.03 -0.01 -0.55 8.43 7.93 1dj9A1 GLY 384 HA2 0.02 -0.01 0.16 -0.51 4.01 3.67 1dj9A1 GLY 384 HA3 0.03 0.09 0.19 -0.51 4.01 3.81