============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 24 0.900 18.389 31.849 25.257 -99.200 -91.000 HIS 34 0.900 17.847 19.191 28.345 -99.200 -91.000 HIS 37 0.900 11.792 15.134 26.215 -99.200 -91.000 HIS 53 0.900 7.120 35.571 25.759 -99.200 -91.000 HIS 55 0.900 0.956 31.356 18.826 -99.200 -91.000 HIS 86 0.900 -0.313 36.973 39.532 -99.200 -91.000 TYR 99 0.840 -5.773 18.237 41.689 -99.200 -91.000 HIS 125 0.900 4.328 17.164 50.460 -99.200 -91.000 PHE 143 1.000 24.876 37.798 42.962 -99.200 -91.000 TYR 145 0.840 21.201 28.896 43.144 -99.200 -91.000 HIS 154 0.900 21.026 21.689 63.025 -99.200 -91.000 TYR 180 0.840 9.279 25.931 46.194 -99.200 -91.000 PHE 182 1.000 4.148 24.588 47.878 -99.200 -91.000 TYR 204 0.840 10.427 38.249 46.802 -99.200 -91.000 HIS 220 0.900 11.598 16.592 55.442 -99.200 -91.000 HIS 223 0.900 22.085 19.518 51.222 -99.200 -91.000 HIS 254 0.900 27.524 8.168 24.248 -99.200 -91.000 TRP 268 1.040 31.194 20.947 23.336 -99.200 -91.000 TRP6 268 1.020 30.049 21.727 25.294 -99.200 -91.000 HIS 282 0.900 41.311 10.300 17.020 -99.200 -91.000 HIS 320 0.900 30.528 22.089 9.724 -99.200 -91.000 PHE 335 1.000 41.755 19.981 5.953 -99.200 -91.000 TYR 337 0.840 29.175 21.986 3.350 -99.200 -91.000 PHE 353 1.000 41.567 20.263 0.645 -99.200 -91.000 HIS 369 0.900 42.614 13.103 -4.782 -99.200 -91.000 TYR 372 0.840 28.180 20.765 -5.770 -99.200 -91.000 TYR 381 0.840 32.718 -2.540 -5.517 -99.200 -91.000 PHE 390 1.000 29.013 14.137 -10.765 -99.200 -91.000 HIS 399 0.900 32.734 -2.555 -11.554 -99.200 -91.000 PHE 408 1.000 30.883 13.971 -14.550 -99.200 -91.000 TYR 419 0.840 38.261 3.942 -18.234 -99.200 -91.000 TRP 448 1.040 55.145 32.017 -25.685 -99.200 -91.000 TRP6 448 1.020 55.074 32.877 -23.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dj4A1 ASP 6 HA 0.04 -0.04 0.29 -0.75 4.63 4.17 3dj4A1 ASP 6 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 3dj4A1 ASP 6 HB3 -0.03 -0.07 0.18 -0.04 2.70 2.73 3dj4A1 THR 7 H 0.07 0.12 0.23 -0.55 8.28 8.16 3dj4A1 THR 7 HA 0.13 0.26 1.25 -0.75 4.39 5.28 3dj4A1 THR 7 HB 0.07 0.01 -0.06 -0.04 4.32 4.30 3dj4A1 THR 7 HG23 0.06 0.01 -0.15 -0.04 1.22 1.09 3dj4A1 ALA 8 H 0.15 0.72 0.33 -0.55 8.40 9.06 3dj4A1 ALA 8 HA 0.02 0.23 0.97 -0.75 4.34 4.81 3dj4A1 ALA 8 HB3 -0.10 -0.00 0.00 -0.04 1.41 1.27 3dj4A1 VAL 9 H 0.00 0.61 0.24 -0.55 8.24 8.53 3dj4A1 VAL 9 HA 0.03 0.24 1.12 -0.75 4.13 4.78 3dj4A1 VAL 9 HB 0.01 -0.00 0.13 -0.04 2.12 2.21 3dj4A1 VAL 9 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.70 3dj4A1 VAL 9 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 3dj4A1 LEU 10 H 0.03 0.74 0.35 -0.55 8.37 8.95 3dj4A1 LEU 10 HA -0.01 0.34 1.05 -0.75 4.35 4.98 3dj4A1 LEU 10 HB2 0.02 -0.11 0.06 -0.04 1.64 1.56 3dj4A1 LEU 10 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 3dj4A1 LEU 10 HG 0.00 0.07 -0.10 -0.04 1.64 1.57 3dj4A1 LEU 10 HD13 -0.05 -0.05 -0.15 -0.04 0.93 0.65 3dj4A1 LEU 10 HD23 -0.05 -0.01 -0.41 -0.04 0.89 0.38 3dj4A1 VAL 11 H 0.00 0.71 0.39 -0.55 8.24 8.79 3dj4A1 VAL 11 HA 0.03 0.21 0.79 -0.75 4.13 4.40 3dj4A1 VAL 11 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 3dj4A1 VAL 11 HG13 0.02 -0.01 -0.32 -0.04 0.97 0.63 3dj4A1 VAL 11 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 3dj4A1 LEU 12 H 0.04 0.66 0.31 -0.55 8.37 8.83 3dj4A1 LEU 12 HA 0.01 0.12 0.85 -0.75 4.35 4.57 3dj4A1 LEU 12 HB2 0.04 -0.07 0.24 -0.04 1.64 1.81 3dj4A1 LEU 12 HB3 0.03 -0.10 0.06 -0.04 1.64 1.58 3dj4A1 LEU 12 HG 0.05 0.21 -0.01 -0.04 1.64 1.85 3dj4A1 LEU 12 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 3dj4A1 LEU 12 HD23 0.00 0.00 -0.29 -0.04 0.89 0.57 3dj4A1 ALA 13 H -0.00 0.56 0.27 -0.55 8.40 8.69 3dj4A1 ALA 13 HA 0.01 0.02 0.90 -0.75 4.34 4.52 3dj4A1 ALA 13 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 3dj4A1 ALA 14 H 0.00 0.02 0.01 -0.55 8.40 7.90 3dj4A1 ALA 14 HA -0.06 0.05 0.63 -0.75 4.34 4.21 3dj4A1 ALA 14 HB3 -0.00 0.04 -0.25 -0.04 1.41 1.16 3dj4A1 GLY 15 H 0.02 -0.05 -0.06 -0.55 8.43 7.79 3dj4A1 GLY 15 HA2 0.03 0.12 0.40 -0.51 4.01 4.05 3dj4A1 GLY 15 HA3 0.03 -0.05 0.30 -0.51 4.01 3.78 3dj4A1 PRO 16 HA 0.09 0.23 0.71 -0.51 4.44 4.95 3dj4A1 PRO 16 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 3dj4A1 PRO 16 HB3 0.05 0.10 0.15 -0.04 2.02 2.28 3dj4A1 PRO 16 HG2 0.03 -0.09 0.11 -0.04 2.03 2.04 3dj4A1 PRO 16 HG3 0.03 0.14 0.12 -0.04 2.03 2.28 3dj4A1 PRO 16 HD2 0.03 -0.01 0.25 -0.04 3.68 3.91 3dj4A1 PRO 16 HD3 0.04 0.19 0.24 -0.04 3.65 4.08 3dj4A1 GLY 17 H 0.03 0.05 -0.10 -0.55 8.43 7.86 3dj4A1 GLY 17 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 3dj4A1 GLY 17 HA3 0.02 0.04 0.30 -0.51 4.01 3.87 3dj4A1 THR 18 H 0.01 0.04 -0.11 -0.55 8.28 7.67 3dj4A1 THR 18 HA 0.01 0.16 0.22 -0.75 4.39 4.03 3dj4A1 THR 18 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 3dj4A1 THR 18 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 3dj4A1 ARG 19 H -0.01 0.06 -0.17 -0.55 8.46 7.79 3dj4A1 ARG 19 HA -0.00 0.13 0.26 -0.75 4.34 3.97 3dj4A1 ARG 19 HB2 -0.00 0.11 0.14 -0.04 1.90 2.11 3dj4A1 ARG 19 HB3 0.00 -0.04 0.16 -0.04 1.80 1.87 3dj4A1 ARG 19 HG2 0.02 0.05 0.02 -0.04 1.67 1.71 3dj4A1 ARG 19 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.52 3dj4A1 ARG 19 HD2 0.05 0.01 -0.00 -0.04 3.22 3.23 3dj4A1 ARG 19 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 3dj4A1 MET 20 H -0.03 0.42 -0.30 -0.55 8.47 8.02 3dj4A1 MET 20 HA -0.08 -0.09 0.59 -0.75 4.52 4.19 3dj4A1 MET 20 HB2 -0.10 0.17 0.08 -0.04 2.15 2.26 3dj4A1 MET 20 HB3 -0.29 -0.02 0.03 -0.04 2.03 1.71 3dj4A1 MET 20 HG2 -0.08 -0.02 -0.11 -0.04 2.63 2.37 3dj4A1 MET 20 HG3 -0.16 -0.06 -0.00 -0.04 2.56 2.30 3dj4A1 MET 20 HE3 -0.51 0.02 -0.08 -0.04 2.10 1.49 3dj4A1 ARG 21 H -0.01 0.33 -0.13 -0.55 8.46 8.10 3dj4A1 ARG 21 HA 0.00 0.06 0.33 -0.75 4.34 3.98 3dj4A1 ARG 21 HB2 -0.00 0.05 0.17 -0.04 1.90 2.08 3dj4A1 ARG 21 HB3 0.00 -0.02 0.16 -0.04 1.80 1.90 3dj4A1 ARG 21 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.63 3dj4A1 ARG 21 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 3dj4A1 ARG 21 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 3dj4A1 ARG 21 HD3 0.00 0.02 0.05 -0.04 3.22 3.25 3dj4A1 SER 22 H 0.02 0.23 -0.03 -0.55 8.46 8.13 3dj4A1 SER 22 HA 0.06 0.18 0.88 -0.75 4.49 4.85 3dj4A1 SER 22 HB2 0.06 0.05 -0.23 -0.04 3.95 3.80 3dj4A1 SER 22 HB3 0.14 0.18 -0.06 -0.04 3.93 4.16 3dj4A1 ASP 23 H 0.03 0.16 0.11 -0.55 8.40 8.17 3dj4A1 ASP 23 HA 0.00 0.22 0.91 -0.75 4.63 5.01 3dj4A1 ASP 23 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 3dj4A1 ASP 23 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 3dj4A1 THR 24 H 0.09 0.02 -0.23 -0.55 8.28 7.61 3dj4A1 THR 24 HA 0.01 0.18 0.67 -0.75 4.39 4.50 3dj4A1 THR 24 HB -0.07 -0.05 0.00 -0.04 4.32 4.16 3dj4A1 THR 24 HG23 -0.15 0.05 -0.13 -0.04 1.22 0.94 3dj4A1 PRO 25 HA 0.16 0.09 0.46 -0.51 4.44 4.64 3dj4A1 PRO 25 HB2 0.14 -0.08 -0.00 -0.04 2.28 2.30 3dj4A1 PRO 25 HB3 0.28 0.06 0.06 -0.04 2.02 2.38 3dj4A1 PRO 25 HG2 0.21 0.07 0.03 -0.04 2.03 2.29 3dj4A1 PRO 25 HG3 0.21 0.08 0.05 -0.04 2.03 2.32 3dj4A1 PRO 25 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 3dj4A1 PRO 25 HD3 0.02 0.31 0.18 -0.04 3.65 4.12 3dj4A1 LYS 26 H 0.11 0.19 0.10 -0.55 8.42 8.28 3dj4A1 LYS 26 HA 0.07 0.12 0.27 -0.75 4.32 4.03 3dj4A1 LYS 26 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 3dj4A1 LYS 26 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 3dj4A1 LYS 26 HG2 0.02 -0.01 -0.26 -0.04 1.46 1.17 3dj4A1 LYS 26 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 3dj4A1 LYS 26 HD2 -0.04 0.20 0.02 -0.04 1.69 1.83 3dj4A1 LYS 26 HD3 -0.03 -0.09 0.02 -0.04 1.68 1.54 3dj4A1 LYS 26 HE2 0.01 -0.11 -0.01 -0.04 2.99 2.84 3dj4A1 LYS 26 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 3dj4A1 VAL 27 H 0.09 0.09 -0.25 -0.55 8.24 7.62 3dj4A1 VAL 27 HA 0.07 0.15 0.36 -0.75 4.13 3.95 3dj4A1 VAL 27 HB 0.04 0.05 -0.01 -0.04 2.12 2.16 3dj4A1 VAL 27 HG13 0.04 0.04 0.01 -0.04 0.97 1.01 3dj4A1 VAL 27 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 3dj4A1 LEU 28 H 0.12 0.48 -0.49 -0.55 8.37 7.94 3dj4A1 LEU 28 HA 0.04 0.01 0.69 -0.75 4.35 4.33 3dj4A1 LEU 28 HB2 0.02 0.19 -0.00 -0.04 1.64 1.81 3dj4A1 LEU 28 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 3dj4A1 LEU 28 HG 0.06 -0.10 -0.07 -0.04 1.64 1.48 3dj4A1 LEU 28 HD13 0.02 0.05 0.05 -0.04 0.93 1.01 3dj4A1 LEU 28 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3dj4A1 HIS 29 H 0.24 0.44 -0.15 -0.55 8.41 8.38 3dj4A1 HIS 29 HA 0.02 0.03 0.52 -0.75 4.63 4.44 3dj4A1 HIS 29 HB2 0.03 0.17 0.15 -0.04 3.26 3.56 3dj4A1 HIS 29 HB3 0.02 -0.00 0.01 -0.04 3.20 3.19 3dj4A1 HIS 29 HD2 0.03 0.05 -0.28 -0.04 6.97 6.72 3dj4A1 HIS 29 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 3dj4A1 THR 30 H 0.05 0.11 0.14 -0.55 8.28 8.04 3dj4A1 THR 30 HA 0.09 0.22 0.53 -0.75 4.39 4.48 3dj4A1 THR 30 HB 0.04 -0.07 -0.24 -0.04 4.32 4.01 3dj4A1 THR 30 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.02 3dj4A1 LEU 31 H 0.17 0.68 0.16 -0.55 8.37 8.83 3dj4A1 LEU 31 HA 0.09 0.03 0.34 -0.75 4.35 4.05 3dj4A1 LEU 31 HB2 0.10 -0.02 0.12 -0.04 1.64 1.80 3dj4A1 LEU 31 HB3 0.08 0.12 0.04 -0.04 1.64 1.84 3dj4A1 LEU 31 HG 0.12 0.08 0.01 -0.04 1.64 1.81 3dj4A1 LEU 31 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 3dj4A1 LEU 31 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 3dj4A1 ALA 32 H 0.15 0.17 0.10 -0.55 8.40 8.27 3dj4A1 ALA 32 HA 0.17 0.05 0.34 -0.75 4.34 4.14 3dj4A1 ALA 32 HB3 0.18 0.05 0.08 -0.04 1.41 1.68 3dj4A1 GLY 33 H 0.07 0.00 -0.37 -0.55 8.43 7.58 3dj4A1 GLY 33 HA2 0.02 -0.06 0.27 -0.51 4.01 3.73 3dj4A1 GLY 33 HA3 0.02 0.15 0.47 -0.51 4.01 4.14 3dj4A1 ARG 34 H 0.06 0.57 -0.18 -0.55 8.46 8.35 3dj4A1 ARG 34 HA -0.09 0.15 0.93 -0.75 4.34 4.57 3dj4A1 ARG 34 HB2 -1.02 0.06 0.01 -0.04 1.90 0.90 3dj4A1 ARG 34 HB3 -0.44 -0.04 -0.09 -0.04 1.80 1.19 3dj4A1 ARG 34 HG2 -0.19 0.01 -0.04 -0.04 1.67 1.40 3dj4A1 ARG 34 HG3 -0.21 0.04 -0.33 -0.04 1.67 1.12 3dj4A1 ARG 34 HD2 -0.59 0.01 -0.08 -0.04 3.22 2.51 3dj4A1 ARG 34 HD3 -0.45 -0.04 -0.23 -0.04 3.22 2.46 3dj4A1 SER 35 H -0.02 0.13 0.08 -0.55 8.46 8.10 3dj4A1 SER 35 HA 0.06 0.17 0.25 -0.75 4.49 4.23 3dj4A1 SER 35 HB2 0.04 0.14 0.14 -0.04 3.95 4.24 3dj4A1 SER 35 HB3 0.01 0.12 0.10 -0.04 3.93 4.12 3dj4A1 MET 36 H 0.12 0.56 0.16 -0.55 8.47 8.76 3dj4A1 MET 36 HA 0.24 0.04 0.44 -0.75 4.52 4.48 3dj4A1 MET 36 HB2 0.09 -0.00 0.18 -0.04 2.15 2.37 3dj4A1 MET 36 HB3 0.08 0.04 0.09 -0.04 2.03 2.20 3dj4A1 MET 36 HG2 0.09 -0.04 0.02 -0.04 2.63 2.66 3dj4A1 MET 36 HG3 0.11 0.22 0.08 -0.04 2.56 2.93 3dj4A1 MET 36 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 3dj4A1 LEU 37 H 0.07 0.53 -0.01 -0.55 8.37 8.41 3dj4A1 LEU 37 HA 0.06 0.04 0.44 -0.75 4.35 4.13 3dj4A1 LEU 37 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 3dj4A1 LEU 37 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.59 3dj4A1 LEU 37 HG 0.02 -0.00 -0.21 -0.04 1.64 1.40 3dj4A1 LEU 37 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 3dj4A1 LEU 37 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 3dj4A1 SER 38 H 0.04 0.09 -0.26 -0.55 8.46 7.78 3dj4A1 SER 38 HA 0.08 0.00 0.52 -0.75 4.49 4.33 3dj4A1 SER 38 HB2 0.04 -0.04 0.05 -0.04 3.95 3.95 3dj4A1 SER 38 HB3 -0.03 0.00 0.08 -0.04 3.93 3.95 3dj4A1 HIS 39 H 0.02 0.59 -0.14 -0.55 8.41 8.35 3dj4A1 HIS 39 HA 0.05 0.02 0.52 -0.75 4.63 4.46 3dj4A1 HIS 39 HB2 0.04 0.00 0.20 -0.04 3.26 3.47 3dj4A1 HIS 39 HB3 0.03 0.26 0.09 -0.04 3.20 3.54 3dj4A1 HIS 39 HD2 0.03 -0.04 -0.27 -0.04 6.97 6.66 3dj4A1 HIS 39 HE1 0.01 -0.03 0.00 -0.04 7.75 7.68 3dj4A1 VAL 40 H 0.14 0.63 -0.01 -0.55 8.24 8.45 3dj4A1 VAL 40 HA 0.08 0.08 0.42 -0.75 4.13 3.97 3dj4A1 VAL 40 HB 0.06 -0.01 0.10 -0.04 2.12 2.24 3dj4A1 VAL 40 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 3dj4A1 VAL 40 HG23 0.06 0.07 -0.05 -0.04 0.95 0.99 3dj4A1 LEU 41 H 0.06 0.80 -0.03 -0.55 8.37 8.65 3dj4A1 LEU 41 HA 0.01 -0.02 0.38 -0.75 4.35 3.97 3dj4A1 LEU 41 HB2 -0.01 0.07 0.08 -0.04 1.64 1.73 3dj4A1 LEU 41 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.47 3dj4A1 LEU 41 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 3dj4A1 LEU 41 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 3dj4A1 LEU 41 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3dj4A1 HIS 42 H 0.16 0.56 -0.30 -0.55 8.41 8.29 3dj4A1 HIS 42 HA 0.01 0.01 0.44 -0.75 4.63 4.32 3dj4A1 HIS 42 HB2 0.01 0.20 0.18 -0.04 3.26 3.61 3dj4A1 HIS 42 HB3 0.01 -0.07 -0.02 -0.04 3.20 3.09 3dj4A1 HIS 42 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 3dj4A1 HIS 42 HE1 -0.04 -0.08 -0.04 -0.04 7.75 7.55 3dj4A1 ALA 43 H 0.11 0.51 -0.17 -0.55 8.40 8.29 3dj4A1 ALA 43 HA 0.07 -0.03 0.44 -0.75 4.34 4.07 3dj4A1 ALA 43 HB3 0.05 0.00 0.02 -0.04 1.41 1.45 3dj4A1 ILE 44 H 0.04 0.39 -0.23 -0.55 8.25 7.90 3dj4A1 ILE 44 HA 0.02 0.01 0.39 -0.75 4.18 3.85 3dj4A1 ILE 44 HB 0.01 0.09 0.05 -0.04 1.89 2.00 3dj4A1 ILE 44 HG12 0.02 -0.07 -0.11 -0.04 1.49 1.29 3dj4A1 ILE 44 HG13 0.03 0.06 -0.04 -0.04 1.21 1.22 3dj4A1 ILE 44 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3dj4A1 ILE 44 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 3dj4A1 ALA 45 H -0.00 0.55 -0.05 -0.55 8.40 8.35 3dj4A1 ALA 45 HA -0.01 0.04 0.38 -0.75 4.34 3.99 3dj4A1 ALA 45 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 3dj4A1 LYS 46 H 0.02 0.29 -0.48 -0.55 8.42 7.70 3dj4A1 LYS 46 HA 0.02 0.05 0.32 -0.75 4.32 3.95 3dj4A1 LYS 46 HB2 0.03 0.20 0.11 -0.04 1.87 2.17 3dj4A1 LYS 46 HB3 0.02 -0.10 -0.05 -0.04 1.79 1.62 3dj4A1 LYS 46 HG2 0.04 0.01 0.06 -0.04 1.46 1.53 3dj4A1 LYS 46 HG3 0.06 0.06 0.09 -0.04 1.46 1.63 3dj4A1 LYS 46 HD2 0.03 -0.11 0.03 -0.04 1.69 1.60 3dj4A1 LYS 46 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 3dj4A1 LYS 46 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 3dj4A1 LYS 46 HE3 0.04 0.03 0.01 -0.04 2.99 3.02 3dj4A1 LEU 47 H 0.02 0.29 -0.18 -0.55 8.37 7.95 3dj4A1 LEU 47 HA 0.01 -0.05 0.47 -0.75 4.35 4.03 3dj4A1 LEU 47 HB2 0.02 -0.05 0.15 -0.04 1.64 1.71 3dj4A1 LEU 47 HB3 0.02 0.21 0.09 -0.04 1.64 1.91 3dj4A1 LEU 47 HG 0.02 0.03 -0.07 -0.04 1.64 1.58 3dj4A1 LEU 47 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.78 3dj4A1 LEU 47 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.72 3dj4A1 ALA 48 H 0.01 0.32 -0.54 -0.55 8.40 7.65 3dj4A1 ALA 48 HA 0.01 0.05 0.34 -0.75 4.34 3.97 3dj4A1 ALA 48 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3dj4A1 PRO 49 HA 0.03 0.08 0.61 -0.51 4.44 4.65 3dj4A1 PRO 49 HB2 0.03 0.12 0.04 -0.04 2.28 2.43 3dj4A1 PRO 49 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.91 3dj4A1 PRO 49 HG2 0.01 0.03 -0.27 -0.04 2.03 1.76 3dj4A1 PRO 49 HG3 0.01 -0.08 -0.07 -0.04 2.03 1.85 3dj4A1 PRO 49 HD2 0.01 0.11 -0.01 -0.04 3.68 3.75 3dj4A1 PRO 49 HD3 0.02 0.08 -0.13 -0.04 3.65 3.57 3dj4A1 GLN 50 H 0.05 0.19 0.30 -0.55 8.47 8.47 3dj4A1 GLN 50 HA 0.03 0.11 0.41 -0.75 4.36 4.16 3dj4A1 GLN 50 HB2 0.11 0.03 0.16 -0.04 2.15 2.41 3dj4A1 GLN 50 HB3 0.08 -0.03 -0.01 -0.04 2.02 2.01 3dj4A1 GLN 50 HG2 0.06 -0.04 0.06 -0.04 2.40 2.44 3dj4A1 GLN 50 HG3 0.04 0.04 0.07 -0.04 2.39 2.50 3dj4A1 GLN 50 HE21 0.03 0.07 0.08 -0.04 6.97 7.11 3dj4A1 GLN 50 HE22 0.03 -0.01 0.05 -0.04 7.69 7.71 3dj4A1 ARG 51 H 0.04 0.32 0.20 -0.55 8.46 8.46 3dj4A1 ARG 51 HA -0.01 0.17 0.82 -0.75 4.34 4.56 3dj4A1 ARG 51 HB2 -0.08 -0.08 0.09 -0.04 1.90 1.80 3dj4A1 ARG 51 HB3 -0.10 0.02 -0.06 -0.04 1.80 1.61 3dj4A1 ARG 51 HG2 0.04 -0.05 -0.18 -0.04 1.67 1.45 3dj4A1 ARG 51 HG3 -0.22 -0.01 -0.05 -0.04 1.67 1.35 3dj4A1 ARG 51 HD2 -0.01 0.18 0.04 -0.04 3.22 3.39 3dj4A1 ARG 51 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3dj4A1 LEU 52 H -0.03 0.24 0.12 -0.55 8.37 8.16 3dj4A1 LEU 52 HA -0.02 0.21 0.81 -0.75 4.35 4.60 3dj4A1 LEU 52 HB2 -0.00 0.08 -0.08 -0.04 1.64 1.59 3dj4A1 LEU 52 HB3 -0.01 0.13 0.06 -0.04 1.64 1.77 3dj4A1 LEU 52 HG -0.02 -0.10 -0.16 -0.04 1.64 1.32 3dj4A1 LEU 52 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 3dj4A1 LEU 52 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.75 3dj4A1 ILE 53 H -0.02 0.78 0.35 -0.55 8.25 8.81 3dj4A1 ILE 53 HA -0.03 0.28 1.03 -0.75 4.18 4.71 3dj4A1 ILE 53 HB -0.05 -0.01 -0.03 -0.04 1.89 1.76 3dj4A1 ILE 53 HG12 -0.06 0.02 -0.17 -0.04 1.49 1.24 3dj4A1 ILE 53 HG13 -0.06 -0.09 -0.69 -0.04 1.21 0.34 3dj4A1 ILE 53 HG23 -0.04 0.00 -0.26 -0.04 0.93 0.59 3dj4A1 ILE 53 HD13 -0.11 0.05 -0.26 -0.04 0.88 0.51 3dj4A1 VAL 54 H -0.02 0.92 0.38 -0.55 8.24 8.97 3dj4A1 VAL 54 HA -0.01 0.15 1.11 -0.75 4.13 4.63 3dj4A1 VAL 54 HB -0.02 0.03 0.06 -0.04 2.12 2.15 3dj4A1 VAL 54 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.64 3dj4A1 VAL 54 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 3dj4A1 VAL 55 H -0.01 0.64 0.32 -0.55 8.24 8.64 3dj4A1 VAL 55 HA -0.03 0.37 0.64 -0.75 4.13 4.36 3dj4A1 VAL 55 HB -0.01 -0.27 0.24 -0.04 2.12 2.05 3dj4A1 VAL 55 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3dj4A1 VAL 55 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 3dj4A1 LEU 56 H -0.03 0.78 0.41 -0.55 8.37 8.99 3dj4A1 LEU 56 HA -0.07 0.11 0.69 -0.75 4.35 4.33 3dj4A1 LEU 56 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.60 3dj4A1 LEU 56 HB3 -0.08 -0.02 -0.18 -0.04 1.64 1.31 3dj4A1 LEU 56 HG -0.03 0.02 -0.40 -0.04 1.64 1.19 3dj4A1 LEU 56 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 3dj4A1 LEU 56 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 3dj4A1 GLY 57 H -0.15 0.18 0.05 -0.55 8.43 7.97 3dj4A1 GLY 57 HA2 -0.02 0.32 0.91 -0.51 4.01 4.72 3dj4A1 GLY 57 HA3 -0.05 0.10 0.44 -0.51 4.01 3.99 3dj4A1 HIS 58 H -0.08 0.18 0.12 -0.55 8.41 8.08 3dj4A1 HIS 58 HA 0.03 0.07 0.57 -0.75 4.63 4.54 3dj4A1 HIS 58 HB2 0.03 -0.01 0.10 -0.04 3.26 3.33 3dj4A1 HIS 58 HB3 0.02 0.08 0.17 -0.04 3.20 3.43 3dj4A1 HIS 58 HD2 0.02 0.06 0.08 -0.04 6.97 7.09 3dj4A1 HIS 58 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 3dj4A1 ASP 59 H 0.09 0.12 0.23 -0.55 8.40 8.30 3dj4A1 ASP 59 HA -0.05 0.03 -0.49 -0.75 4.63 3.37 3dj4A1 ASP 59 HB2 0.02 -0.03 0.03 -0.04 2.71 2.68 3dj4A1 ASP 59 HB3 0.01 0.28 0.02 -0.04 2.70 2.97 3dj4A1 HIS 60 H 0.17 0.07 -0.03 -0.55 8.41 8.08 3dj4A1 HIS 60 HA 0.02 0.10 -0.17 -0.75 4.63 3.83 3dj4A1 HIS 60 HB2 0.03 0.00 0.06 -0.04 3.26 3.31 3dj4A1 HIS 60 HB3 0.03 0.05 0.02 -0.04 3.20 3.26 3dj4A1 HIS 60 HD2 0.02 0.02 -0.06 -0.04 6.97 6.90 3dj4A1 HIS 60 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 3dj4A1 GLN 61 H 0.14 0.15 -0.06 -0.55 8.47 8.15 3dj4A1 GLN 61 HA -0.04 0.14 0.52 -0.75 4.36 4.22 3dj4A1 GLN 61 HB2 0.08 -0.04 0.10 -0.04 2.15 2.25 3dj4A1 GLN 61 HB3 0.16 0.03 0.03 -0.04 2.02 2.20 3dj4A1 GLN 61 HG2 0.03 -0.00 0.14 -0.04 2.40 2.52 3dj4A1 GLN 61 HG3 0.01 0.02 0.12 -0.04 2.39 2.50 3dj4A1 GLN 61 HE21 -0.01 0.10 0.07 -0.04 6.97 7.08 3dj4A1 GLN 61 HE22 -0.00 -0.03 0.06 -0.04 7.69 7.68 3dj4A1 ARG 62 H -0.06 0.09 -0.57 -0.55 8.46 7.36 3dj4A1 ARG 62 HA -0.04 0.19 0.88 -0.75 4.34 4.62 3dj4A1 ARG 62 HB2 -0.05 0.04 0.04 -0.04 1.90 1.88 3dj4A1 ARG 62 HB3 -0.03 -0.03 -0.08 -0.04 1.80 1.62 3dj4A1 ARG 62 HG2 0.02 0.06 -0.17 -0.04 1.67 1.54 3dj4A1 ARG 62 HG3 0.04 -0.07 -0.42 -0.04 1.67 1.18 3dj4A1 ARG 62 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 3dj4A1 ARG 62 HD3 -0.16 0.04 -0.06 -0.04 3.22 3.00 3dj4A1 ILE 63 H -0.05 0.65 0.23 -0.55 8.25 8.54 3dj4A1 ILE 63 HA -0.02 -0.02 0.32 -0.75 4.18 3.70 3dj4A1 ILE 63 HB 0.01 0.07 0.15 -0.04 1.89 2.07 3dj4A1 ILE 63 HG12 0.02 0.05 0.00 -0.04 1.49 1.53 3dj4A1 ILE 63 HG13 0.00 -0.03 0.06 -0.04 1.21 1.21 3dj4A1 ILE 63 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.86 3dj4A1 ILE 63 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 3dj4A1 ALA 64 H -0.20 0.02 -0.58 -0.55 8.40 7.10 3dj4A1 ALA 64 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 3dj4A1 ALA 64 HB3 -0.18 -0.01 -0.00 -0.04 1.41 1.18 3dj4A1 PRO 65 HA -0.02 0.02 0.50 -0.51 4.44 4.42 3dj4A1 PRO 65 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 3dj4A1 PRO 65 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.95 3dj4A1 PRO 65 HG2 -0.03 0.05 0.14 -0.04 2.03 2.15 3dj4A1 PRO 65 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 3dj4A1 PRO 65 HD2 -0.09 0.03 -0.01 -0.04 3.68 3.56 3dj4A1 PRO 65 HD3 -0.06 0.07 -0.15 -0.04 3.65 3.47 3dj4A1 LEU 66 H -0.03 0.37 -0.24 -0.55 8.37 7.93 3dj4A1 LEU 66 HA -0.02 -0.01 0.65 -0.75 4.35 4.21 3dj4A1 LEU 66 HB2 -0.02 0.14 0.02 -0.04 1.64 1.74 3dj4A1 LEU 66 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 3dj4A1 LEU 66 HG -0.02 -0.04 -0.14 -0.04 1.64 1.40 3dj4A1 LEU 66 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 3dj4A1 LEU 66 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 3dj4A1 VAL 67 H -0.03 0.07 0.21 -0.55 8.24 7.94 3dj4A1 VAL 67 HA -0.02 -0.08 0.54 -0.75 4.13 3.81 3dj4A1 VAL 67 HB -0.01 0.40 0.22 -0.04 2.12 2.68 3dj4A1 VAL 67 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.81 3dj4A1 VAL 67 HG23 -0.01 -0.07 0.04 -0.04 0.95 0.87 3dj4A1 GLY 68 H -0.02 0.85 -0.82 -0.55 8.43 7.90 3dj4A1 GLY 68 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.69 3dj4A1 GLY 68 HA3 -0.01 0.32 0.34 -0.51 4.01 4.15 3dj4A1 GLU 69 H -0.02 0.06 -0.29 -0.55 8.60 7.80 3dj4A1 GLU 69 HA -0.01 0.22 0.85 -0.75 4.29 4.60 3dj4A1 GLU 69 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 3dj4A1 GLU 69 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 3dj4A1 GLU 69 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 3dj4A1 GLU 69 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 3dj4A1 LEU 70 H -0.03 -0.04 -0.08 -0.55 8.37 7.67 3dj4A1 LEU 70 HA -0.06 0.29 0.62 -0.75 4.35 4.46 3dj4A1 LEU 70 HB2 -0.04 -0.15 0.16 -0.04 1.64 1.56 3dj4A1 LEU 70 HB3 -0.11 0.07 -0.03 -0.04 1.64 1.53 3dj4A1 LEU 70 HG -0.01 0.02 -0.14 -0.04 1.64 1.46 3dj4A1 LEU 70 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3dj4A1 LEU 70 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 3dj4A1 ALA 71 H -0.03 -0.22 0.22 -0.55 8.40 7.82 3dj4A1 ALA 71 HA -0.05 0.10 0.50 -0.75 4.34 4.14 3dj4A1 ALA 71 HB3 -0.02 0.14 0.22 -0.04 1.41 1.70 3dj4A1 ASP 72 H -0.02 0.36 -0.28 -0.55 8.40 7.92 3dj4A1 ASP 72 HA -0.01 0.09 0.49 -0.75 4.63 4.44 3dj4A1 ASP 72 HB2 -0.01 0.03 -0.07 -0.04 2.71 2.62 3dj4A1 ASP 72 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.59 3dj4A1 THR 73 H -0.02 0.22 -0.24 -0.55 8.28 7.69 3dj4A1 THR 73 HA -0.01 0.03 0.39 -0.75 4.39 4.05 3dj4A1 THR 73 HB -0.04 0.03 0.24 -0.04 4.32 4.52 3dj4A1 THR 73 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 3dj4A1 LEU 74 H -0.06 0.55 -0.19 -0.55 8.37 8.11 3dj4A1 LEU 74 HA -0.05 0.09 0.49 -0.75 4.35 4.12 3dj4A1 LEU 74 HB2 -0.09 0.02 0.02 -0.04 1.64 1.54 3dj4A1 LEU 74 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 3dj4A1 LEU 74 HG -0.27 -0.03 -0.06 -0.04 1.64 1.23 3dj4A1 LEU 74 HD13 -0.29 -0.04 -0.19 -0.04 0.93 0.37 3dj4A1 LEU 74 HD23 -0.28 -0.00 -0.02 -0.04 0.89 0.55 3dj4A1 GLY 75 H -0.03 0.14 -0.74 -0.55 8.43 7.26 3dj4A1 GLY 75 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 3dj4A1 GLY 75 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.79 3dj4A1 ARG 76 H -0.03 0.35 0.01 -0.55 8.46 8.25 3dj4A1 ARG 76 HA -0.01 0.08 0.37 -0.75 4.34 4.02 3dj4A1 ARG 76 HB2 -0.01 -0.02 0.16 -0.04 1.90 1.99 3dj4A1 ARG 76 HB3 -0.01 0.19 -0.09 -0.04 1.80 1.85 3dj4A1 ARG 76 HG2 -0.03 -0.09 -0.18 -0.04 1.67 1.32 3dj4A1 ARG 76 HG3 -0.02 0.04 -0.29 -0.04 1.67 1.35 3dj4A1 ARG 76 HD2 -0.02 0.08 -0.00 -0.04 3.22 3.24 3dj4A1 ARG 76 HD3 -0.02 -0.13 -0.07 -0.04 3.22 2.95 3dj4A1 THR 77 H -0.01 0.19 0.13 -0.55 8.28 8.04 3dj4A1 THR 77 HA -0.01 0.07 0.81 -0.75 4.39 4.51 3dj4A1 THR 77 HB -0.01 0.05 0.16 -0.04 4.32 4.48 3dj4A1 THR 77 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 3dj4A1 ILE 78 H -0.02 0.17 0.11 -0.55 8.25 7.96 3dj4A1 ILE 78 HA -0.02 0.27 0.59 -0.75 4.18 4.26 3dj4A1 ILE 78 HB -0.02 -0.16 0.09 -0.04 1.89 1.75 3dj4A1 ILE 78 HG12 -0.03 0.06 -0.09 -0.04 1.49 1.39 3dj4A1 ILE 78 HG13 -0.03 0.09 -0.62 -0.04 1.21 0.62 3dj4A1 ILE 78 HG23 -0.02 0.00 -0.26 -0.04 0.93 0.61 3dj4A1 ILE 78 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 3dj4A1 ASP 79 H -0.02 0.64 0.28 -0.55 8.40 8.75 3dj4A1 ASP 79 HA -0.02 0.10 0.72 -0.75 4.63 4.67 3dj4A1 ASP 79 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 3dj4A1 ASP 79 HB3 -0.03 0.06 0.07 -0.04 2.70 2.76 3dj4A1 VAL 80 H -0.02 0.20 0.23 -0.55 8.24 8.10 3dj4A1 VAL 80 HA -0.02 0.26 1.00 -0.75 4.13 4.62 3dj4A1 VAL 80 HB -0.01 -0.02 0.15 -0.04 2.12 2.21 3dj4A1 VAL 80 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3dj4A1 VAL 80 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3dj4A1 ALA 81 H -0.02 0.61 0.20 -0.55 8.40 8.63 3dj4A1 ALA 81 HA -0.02 0.16 0.70 -0.75 4.34 4.42 3dj4A1 ALA 81 HB3 -0.04 0.04 -0.09 -0.04 1.41 1.28 3dj4A1 LEU 82 H -0.02 0.21 0.11 -0.55 8.37 8.13 3dj4A1 LEU 82 HA -0.01 0.30 0.78 -0.75 4.35 4.67 3dj4A1 LEU 82 HB2 -0.00 0.00 0.11 -0.04 1.64 1.71 3dj4A1 LEU 82 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 3dj4A1 LEU 82 HG 0.01 0.10 0.01 -0.04 1.64 1.72 3dj4A1 LEU 82 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 3dj4A1 LEU 82 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3dj4A1 GLN 83 H 0.00 0.67 0.20 -0.55 8.47 8.79 3dj4A1 GLN 83 HA 0.05 0.11 0.66 -0.75 4.36 4.42 3dj4A1 GLN 83 HB2 0.00 0.04 -0.10 -0.04 2.15 2.05 3dj4A1 GLN 83 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.94 3dj4A1 GLN 83 HG2 0.18 0.09 -0.21 -0.04 2.40 2.42 3dj4A1 GLN 83 HG3 0.18 0.06 -0.08 -0.04 2.39 2.51 3dj4A1 GLN 83 HE21 0.16 -0.06 -0.04 -0.04 6.97 6.98 3dj4A1 GLN 83 HE22 0.63 0.06 -0.26 -0.04 7.69 8.08 3dj4A1 ASP 84 H 0.06 0.16 0.03 -0.55 8.40 8.10 3dj4A1 ASP 84 HA 0.03 0.08 0.22 -0.75 4.63 4.21 3dj4A1 ASP 84 HB2 0.03 -0.02 0.11 -0.04 2.71 2.80 3dj4A1 ASP 84 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 3dj4A1 ARG 85 H 0.03 0.10 -0.02 -0.55 8.46 8.03 3dj4A1 ARG 85 HA 0.02 0.27 0.86 -0.75 4.34 4.74 3dj4A1 ARG 85 HB2 -0.04 -0.05 0.04 -0.04 1.90 1.81 3dj4A1 ARG 85 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.78 3dj4A1 ARG 85 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 3dj4A1 ARG 85 HG3 0.01 -0.03 -0.41 -0.04 1.67 1.19 3dj4A1 ARG 85 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.15 3dj4A1 ARG 85 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 3dj4A1 PRO 86 HA 0.05 0.02 0.41 -0.51 4.44 4.41 3dj4A1 PRO 86 HB2 0.03 -0.07 0.18 -0.04 2.28 2.39 3dj4A1 PRO 86 HB3 0.04 0.16 0.07 -0.04 2.02 2.24 3dj4A1 PRO 86 HG2 0.02 0.05 0.13 -0.04 2.03 2.18 3dj4A1 PRO 86 HG3 0.03 0.06 0.11 -0.04 2.03 2.20 3dj4A1 PRO 86 HD2 0.01 0.12 0.18 -0.04 3.68 3.96 3dj4A1 PRO 86 HD3 0.03 0.26 0.15 -0.04 3.65 4.06 3dj4A1 LEU 87 H -0.02 0.46 0.19 -0.55 8.37 8.45 3dj4A1 LEU 87 HA -0.06 0.20 0.45 -0.75 4.35 4.19 3dj4A1 LEU 87 HB2 -0.47 0.03 0.10 -0.04 1.64 1.26 3dj4A1 LEU 87 HB3 -0.20 -0.05 0.11 -0.04 1.64 1.46 3dj4A1 LEU 87 HG -0.14 0.05 -0.03 -0.04 1.64 1.47 3dj4A1 LEU 87 HD13 -0.21 -0.03 -0.17 -0.04 0.93 0.48 3dj4A1 LEU 87 HD23 -0.34 0.01 -0.00 -0.04 0.89 0.51 3dj4A1 GLY 88 H 0.07 0.09 -0.28 -0.55 8.43 7.76 3dj4A1 GLY 88 HA2 0.09 0.04 0.24 -0.51 4.01 3.87 3dj4A1 GLY 88 HA3 0.08 0.24 0.79 -0.51 4.01 4.61 3dj4A1 THR 89 H 0.11 0.14 0.18 -0.55 8.28 8.16 3dj4A1 THR 89 HA 0.05 0.10 0.39 -0.75 4.39 4.17 3dj4A1 THR 89 HB 0.06 0.13 0.07 -0.04 4.32 4.54 3dj4A1 THR 89 HG23 0.06 0.03 0.04 -0.04 1.22 1.31 3dj4A1 GLY 90 H 0.08 0.18 -0.02 -0.55 8.43 8.12 3dj4A1 GLY 90 HA2 -0.04 0.10 0.43 -0.51 4.01 4.00 3dj4A1 GLY 90 HA3 0.02 0.12 -0.14 -0.51 4.01 3.50 3dj4A1 HIS 91 H 0.12 0.14 -0.32 -0.55 8.41 7.81 3dj4A1 HIS 91 HA -0.03 0.15 0.56 -0.75 4.63 4.57 3dj4A1 HIS 91 HB2 -0.02 0.02 -0.04 -0.04 3.26 3.19 3dj4A1 HIS 91 HB3 -0.01 -0.04 -0.04 -0.04 3.20 3.07 3dj4A1 HIS 91 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.95 3dj4A1 HIS 91 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 3dj4A1 ALA 92 H 0.06 0.57 -0.07 -0.55 8.40 8.41 3dj4A1 ALA 92 HA -0.03 0.04 0.38 -0.75 4.34 3.97 3dj4A1 ALA 92 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 3dj4A1 VAL 93 H -0.05 0.39 -0.27 -0.55 8.24 7.75 3dj4A1 VAL 93 HA -0.07 0.00 0.33 -0.75 4.13 3.64 3dj4A1 VAL 93 HB -0.12 0.07 0.10 -0.04 2.12 2.13 3dj4A1 VAL 93 HG13 -0.18 0.01 -0.22 -0.04 0.97 0.54 3dj4A1 VAL 93 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.86 3dj4A1 LEU 94 H -0.13 0.39 -0.13 -0.55 8.37 7.94 3dj4A1 LEU 94 HA -0.12 0.04 0.42 -0.75 4.35 3.94 3dj4A1 LEU 94 HB2 -0.16 0.08 0.13 -0.04 1.64 1.65 3dj4A1 LEU 94 HB3 -0.33 0.06 0.01 -0.04 1.64 1.34 3dj4A1 LEU 94 HG -0.11 -0.01 -0.07 -0.04 1.64 1.41 3dj4A1 LEU 94 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 3dj4A1 LEU 94 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 3dj4A1 CYS 95 H -0.24 0.42 -0.26 -0.55 8.50 7.87 3dj4A1 CYS 95 HA -0.12 0.05 0.49 -0.75 4.58 4.25 3dj4A1 CYS 95 HB2 -0.10 0.00 -0.04 -0.04 2.97 2.79 3dj4A1 CYS 95 HB3 -0.07 0.17 -0.02 -0.04 2.97 3.01 3dj4A1 GLY 96 H -0.09 0.39 -0.21 -0.55 8.43 7.98 3dj4A1 GLY 96 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.74 3dj4A1 GLY 96 HA3 -0.06 0.00 0.20 -0.51 4.01 3.64 3dj4A1 LEU 97 H -0.09 0.57 -0.20 -0.55 8.37 8.10 3dj4A1 LEU 97 HA -0.09 0.00 0.27 -0.75 4.35 3.78 3dj4A1 LEU 97 HB2 -0.08 0.17 0.09 -0.04 1.64 1.78 3dj4A1 LEU 97 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.49 3dj4A1 LEU 97 HG -0.10 0.14 -0.16 -0.04 1.64 1.48 3dj4A1 LEU 97 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.65 3dj4A1 LEU 97 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.62 3dj4A1 SER 98 H -0.07 0.31 -0.38 -0.55 8.46 7.78 3dj4A1 SER 98 HA -0.04 0.08 0.45 -0.75 4.49 4.23 3dj4A1 SER 98 HB2 -0.03 -0.07 0.12 -0.04 3.95 3.93 3dj4A1 SER 98 HB3 -0.05 -0.03 0.11 -0.04 3.93 3.92 3dj4A1 ALA 99 H -0.07 0.40 -0.51 -0.55 8.40 7.68 3dj4A1 ALA 99 HA -0.04 0.10 0.68 -0.75 4.34 4.32 3dj4A1 ALA 99 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 3dj4A1 LEU 100 H -0.09 0.47 -0.33 -0.55 8.37 7.88 3dj4A1 LEU 100 HA -0.16 0.12 0.81 -0.75 4.35 4.36 3dj4A1 LEU 100 HB2 -0.13 0.18 0.06 -0.04 1.64 1.70 3dj4A1 LEU 100 HB3 -0.30 -0.02 0.01 -0.04 1.64 1.29 3dj4A1 LEU 100 HG -0.23 -0.01 -0.17 -0.04 1.64 1.19 3dj4A1 LEU 100 HD13 -0.39 -0.02 -0.12 -0.04 0.93 0.37 3dj4A1 LEU 100 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.07 3dj4A1 PRO 101 HA 0.02 0.08 0.57 -0.51 4.44 4.59 3dj4A1 PRO 101 HB2 0.08 -0.12 -0.10 -0.04 2.28 2.10 3dj4A1 PRO 101 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 3dj4A1 PRO 101 HG2 0.27 -0.04 0.04 -0.04 2.03 2.26 3dj4A1 PRO 101 HG3 0.11 0.07 0.04 -0.04 2.03 2.21 3dj4A1 PRO 101 HD2 -0.07 0.08 0.21 -0.04 3.68 3.87 3dj4A1 PRO 101 HD3 0.00 0.18 0.08 -0.04 3.65 3.87 3dj4A1 ASP 102 H 0.02 0.13 0.16 -0.55 8.40 8.16 3dj4A1 ASP 102 HA 0.02 0.14 0.33 -0.75 4.63 4.37 3dj4A1 ASP 102 HB2 0.02 -0.05 0.08 -0.04 2.71 2.72 3dj4A1 ASP 102 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 3dj4A1 ASP 103 H 0.05 -0.00 -0.38 -0.55 8.40 7.52 3dj4A1 ASP 103 HA 0.03 0.20 0.58 -0.75 4.63 4.68 3dj4A1 ASP 103 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 3dj4A1 ASP 103 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 3dj4A1 TYR 104 H 0.16 0.59 -0.53 -0.55 8.29 7.96 3dj4A1 TYR 104 HA 0.00 -0.08 0.36 -0.75 4.56 4.08 3dj4A1 TYR 104 HB2 -0.00 0.17 0.05 -0.04 3.06 3.23 3dj4A1 TYR 104 HB3 -0.00 0.01 -0.04 -0.04 2.98 2.91 3dj4A1 TYR 104 HD2 0.01 0.04 -0.11 -0.04 7.15 7.04 3dj4A1 TYR 104 HE2 0.01 0.09 -0.12 -0.04 6.85 6.79 3dj4A1 ALA 105 H -0.77 -0.04 0.22 -0.55 8.40 7.26 3dj4A1 ALA 105 HA -0.12 0.22 1.07 -0.75 4.34 4.76 3dj4A1 ALA 105 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 3dj4A1 GLY 106 H -1.20 -0.10 0.10 -0.55 8.43 6.68 3dj4A1 GLY 106 HA2 -0.12 0.10 0.59 -0.51 4.01 4.07 3dj4A1 GLY 106 HA3 -0.17 0.08 0.37 -0.51 4.01 3.78 3dj4A1 ASN 107 H 0.07 0.41 0.34 -0.55 8.53 8.81 3dj4A1 ASN 107 HA 0.14 0.15 0.91 -0.75 4.76 5.21 3dj4A1 ASN 107 HB2 0.10 -0.01 0.09 -0.04 2.88 3.02 3dj4A1 ASN 107 HB3 0.10 -0.05 0.08 -0.04 2.79 2.88 3dj4A1 ASN 107 HD21 0.12 0.01 -0.01 -0.04 7.03 7.11 3dj4A1 ASN 107 HD22 0.16 0.02 0.09 -0.04 7.74 7.98 3dj4A1 VAL 108 H 0.14 0.47 0.28 -0.55 8.24 8.57 3dj4A1 VAL 108 HA 0.11 0.30 1.08 -0.75 4.13 4.87 3dj4A1 VAL 108 HB 0.14 -0.05 0.01 -0.04 2.12 2.17 3dj4A1 VAL 108 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 3dj4A1 VAL 108 HG23 0.11 0.02 -0.27 -0.04 0.95 0.77 3dj4A1 VAL 109 H 0.07 0.72 0.38 -0.55 8.24 8.86 3dj4A1 VAL 109 HA 0.06 0.36 1.09 -0.75 4.13 4.89 3dj4A1 VAL 109 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 3dj4A1 VAL 109 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 3dj4A1 VAL 109 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 3dj4A1 VAL 110 H 0.17 0.56 0.35 -0.55 8.24 8.77 3dj4A1 VAL 110 HA 0.11 0.23 1.02 -0.75 4.13 4.73 3dj4A1 VAL 110 HB 0.37 -0.06 0.04 -0.04 2.12 2.43 3dj4A1 VAL 110 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.91 3dj4A1 VAL 110 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 3dj4A1 THR 111 H 0.08 0.66 0.39 -0.55 8.28 8.87 3dj4A1 THR 111 HA 0.09 0.30 0.77 -0.75 4.39 4.80 3dj4A1 THR 111 HB 0.04 0.00 -0.11 -0.04 4.32 4.21 3dj4A1 THR 111 HG23 0.04 0.03 -0.13 -0.04 1.22 1.11 3dj4A1 SER 112 H 0.04 0.24 0.20 -0.55 8.46 8.40 3dj4A1 SER 112 HA 0.05 0.10 0.81 -0.75 4.49 4.69 3dj4A1 SER 112 HB2 0.03 0.08 0.08 -0.04 3.95 4.09 3dj4A1 SER 112 HB3 0.03 -0.14 0.12 -0.04 3.93 3.90 3dj4A1 GLY 113 H 0.03 0.55 0.28 -0.55 8.43 8.74 3dj4A1 GLY 113 HA2 0.04 0.17 0.49 -0.51 4.01 4.19 3dj4A1 GLY 113 HA3 0.03 -0.01 0.28 -0.51 4.01 3.81 3dj4A1 ASP 114 H 0.02 -0.05 -0.41 -0.55 8.40 7.41 3dj4A1 ASP 114 HA 0.03 0.30 0.77 -0.75 4.63 4.98 3dj4A1 ASP 114 HB2 0.00 0.20 0.20 -0.04 2.71 3.08 3dj4A1 ASP 114 HB3 0.01 -0.09 -0.05 -0.04 2.70 2.53 3dj4A1 THR 115 H 0.03 0.27 -0.44 -0.55 8.28 7.59 3dj4A1 THR 115 HA 0.02 0.36 0.73 -0.75 4.39 4.74 3dj4A1 THR 115 HB 0.02 -0.00 0.14 -0.04 4.32 4.43 3dj4A1 THR 115 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 3dj4A1 PRO 116 HA 0.04 0.14 0.33 -0.51 4.44 4.45 3dj4A1 PRO 116 HB2 -0.19 0.05 -0.03 -0.04 2.28 2.06 3dj4A1 PRO 116 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 3dj4A1 PRO 116 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.93 3dj4A1 PRO 116 HG3 -0.01 0.00 -0.05 -0.04 2.03 1.94 3dj4A1 PRO 116 HD2 0.01 0.26 0.08 -0.04 3.68 3.98 3dj4A1 PRO 116 HD3 0.02 0.08 -0.30 -0.04 3.65 3.40 3dj4A1 LEU 117 H -0.02 0.15 -0.25 -0.55 8.37 7.69 3dj4A1 LEU 117 HA -0.06 0.19 0.65 -0.75 4.35 4.37 3dj4A1 LEU 117 HB2 -0.03 0.12 0.07 -0.04 1.64 1.76 3dj4A1 LEU 117 HB3 -0.03 -0.10 0.00 -0.04 1.64 1.47 3dj4A1 LEU 117 HG -0.06 0.02 -0.03 -0.04 1.64 1.53 3dj4A1 LEU 117 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.66 3dj4A1 LEU 117 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3dj4A1 LEU 118 H 0.00 0.16 -0.32 -0.55 8.37 7.66 3dj4A1 LEU 118 HA -0.00 0.05 0.43 -0.75 4.35 4.07 3dj4A1 LEU 118 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 3dj4A1 LEU 118 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 3dj4A1 LEU 118 HG 0.01 0.02 -0.28 -0.04 1.64 1.35 3dj4A1 LEU 118 HD13 -0.01 -0.05 -0.05 -0.04 0.93 0.78 3dj4A1 LEU 118 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3dj4A1 ASP 119 H 0.00 0.02 0.22 -0.55 8.40 8.09 3dj4A1 ASP 119 HA 0.03 0.34 1.03 -0.75 4.63 5.27 3dj4A1 ASP 119 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 3dj4A1 ASP 119 HB3 0.01 0.24 -0.08 -0.04 2.70 2.82 3dj4A1 ALA 120 H 0.02 0.25 0.18 -0.55 8.40 8.30 3dj4A1 ALA 120 HA 0.02 0.14 0.34 -0.75 4.34 4.08 3dj4A1 ALA 120 HB3 0.02 0.06 0.10 -0.04 1.41 1.54 3dj4A1 ASP 121 H 0.01 0.11 -0.15 -0.55 8.40 7.83 3dj4A1 ASP 121 HA 0.01 0.10 0.37 -0.75 4.63 4.35 3dj4A1 ASP 121 HB2 0.00 -0.04 0.06 -0.04 2.71 2.70 3dj4A1 ASP 121 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 3dj4A1 THR 122 H -0.00 0.11 -0.12 -0.55 8.28 7.72 3dj4A1 THR 122 HA -0.01 0.03 0.46 -0.75 4.39 4.11 3dj4A1 THR 122 HB -0.01 0.13 0.09 -0.04 4.32 4.48 3dj4A1 THR 122 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 3dj4A1 LEU 123 H 0.00 0.46 -0.29 -0.55 8.37 8.00 3dj4A1 LEU 123 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 3dj4A1 LEU 123 HB2 0.01 0.20 0.10 -0.04 1.64 1.91 3dj4A1 LEU 123 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 3dj4A1 LEU 123 HG 0.01 0.00 -0.13 -0.04 1.64 1.48 3dj4A1 LEU 123 HD13 0.02 0.01 -0.25 -0.04 0.93 0.67 3dj4A1 LEU 123 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 3dj4A1 ALA 124 H 0.01 0.57 0.02 -0.55 8.40 8.45 3dj4A1 ALA 124 HA 0.01 0.05 0.51 -0.75 4.34 4.17 3dj4A1 ALA 124 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3dj4A1 ASP 125 H 0.00 0.56 -0.12 -0.55 8.40 8.30 3dj4A1 ASP 125 HA 0.01 0.06 0.41 -0.75 4.63 4.35 3dj4A1 ASP 125 HB2 0.00 0.07 0.03 -0.04 2.71 2.78 3dj4A1 ASP 125 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 3dj4A1 LEU 126 H 0.00 0.37 -0.36 -0.55 8.37 7.84 3dj4A1 LEU 126 HA 0.02 0.02 0.43 -0.75 4.35 4.06 3dj4A1 LEU 126 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.59 3dj4A1 LEU 126 HB3 -0.01 0.23 0.12 -0.04 1.64 1.94 3dj4A1 LEU 126 HG -0.04 0.01 -0.48 -0.04 1.64 1.09 3dj4A1 LEU 126 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 3dj4A1 LEU 126 HD23 -0.04 -0.01 -0.33 -0.04 0.89 0.47 3dj4A1 ILE 127 H 0.02 0.50 -0.12 -0.55 8.25 8.09 3dj4A1 ILE 127 HA 0.06 -0.02 0.35 -0.75 4.18 3.82 3dj4A1 ILE 127 HB 0.03 0.13 0.14 -0.04 1.89 2.15 3dj4A1 ILE 127 HG12 0.02 -0.09 -0.02 -0.04 1.49 1.36 3dj4A1 ILE 127 HG13 0.01 0.15 0.08 -0.04 1.21 1.41 3dj4A1 ILE 127 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 3dj4A1 ILE 127 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 3dj4A1 ALA 128 H 0.02 0.39 -0.32 -0.55 8.40 7.95 3dj4A1 ALA 128 HA 0.01 0.03 0.39 -0.75 4.34 4.03 3dj4A1 ALA 128 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3dj4A1 THR 129 H 0.01 0.68 -0.04 -0.55 8.28 8.38 3dj4A1 THR 129 HA -0.06 0.02 0.59 -0.75 4.39 4.18 3dj4A1 THR 129 HB 0.03 0.10 0.06 -0.04 4.32 4.47 3dj4A1 THR 129 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.98 3dj4A1 HIS 130 H 0.10 0.35 -0.53 -0.55 8.41 7.78 3dj4A1 HIS 130 HA -0.06 -0.02 0.15 -0.75 4.63 3.95 3dj4A1 HIS 130 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.17 3dj4A1 HIS 130 HB3 -0.01 0.16 0.13 -0.04 3.20 3.44 3dj4A1 HIS 130 HD2 0.02 0.04 -0.17 -0.04 6.97 6.81 3dj4A1 HIS 130 HE1 0.03 0.02 -0.79 -0.04 7.75 6.96 3dj4A1 ARG 131 H 0.04 0.56 0.08 -0.55 8.46 8.59 3dj4A1 ARG 131 HA -0.11 0.03 0.61 -0.75 4.34 4.12 3dj4A1 ARG 131 HB2 0.00 0.09 0.18 -0.04 1.90 2.13 3dj4A1 ARG 131 HB3 -0.02 -0.00 -0.03 -0.04 1.80 1.70 3dj4A1 ARG 131 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.65 3dj4A1 ARG 131 HG3 0.02 -0.05 0.05 -0.04 1.67 1.66 3dj4A1 ARG 131 HD2 0.04 0.04 -0.06 -0.04 3.22 3.20 3dj4A1 ARG 131 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 3dj4A1 ALA 132 H -0.05 0.55 -0.23 -0.55 8.40 8.13 3dj4A1 ALA 132 HA -0.05 -0.00 0.28 -0.75 4.34 3.82 3dj4A1 ALA 132 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 3dj4A1 VAL 133 H -0.15 0.41 -0.33 -0.55 8.24 7.62 3dj4A1 VAL 133 HA -0.09 0.11 0.53 -0.75 4.13 3.91 3dj4A1 VAL 133 HB -0.14 -0.05 0.06 -0.04 2.12 1.95 3dj4A1 VAL 133 HG13 -0.37 -0.02 -0.03 -0.04 0.97 0.52 3dj4A1 VAL 133 HG23 -0.31 0.08 -0.12 -0.04 0.95 0.56 3dj4A1 SER 134 H -0.12 0.33 -0.54 -0.55 8.46 7.58 3dj4A1 SER 134 HA -0.18 0.08 0.37 -0.75 4.49 4.01 3dj4A1 SER 134 HB2 -0.06 -0.00 -0.07 -0.04 3.95 3.78 3dj4A1 SER 134 HB3 -0.06 -0.07 0.21 -0.04 3.93 3.98 3dj4A1 ALA 135 H -0.36 0.37 0.01 -0.55 8.40 7.87 3dj4A1 ALA 135 HA -0.02 0.13 0.51 -0.75 4.34 4.21 3dj4A1 ALA 135 HB3 0.04 0.00 -0.17 -0.04 1.41 1.24 3dj4A1 ALA 136 H 0.07 0.61 0.34 -0.55 8.40 8.87 3dj4A1 ALA 136 HA 0.13 0.02 0.81 -0.75 4.34 4.54 3dj4A1 ALA 136 HB3 0.10 0.01 0.13 -0.04 1.41 1.61 3dj4A1 VAL 137 H 0.13 0.47 0.23 -0.55 8.24 8.52 3dj4A1 VAL 137 HA -0.11 0.42 0.87 -0.75 4.13 4.57 3dj4A1 VAL 137 HB 0.17 0.00 -0.18 -0.04 2.12 2.08 3dj4A1 VAL 137 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.93 3dj4A1 VAL 137 HG23 -0.40 -0.02 -0.18 -0.04 0.95 0.31 3dj4A1 THR 138 H -0.13 0.59 0.28 -0.55 8.28 8.48 3dj4A1 THR 138 HA 0.11 0.40 0.78 -0.75 4.39 4.92 3dj4A1 THR 138 HB 0.00 -0.12 0.07 -0.04 4.32 4.23 3dj4A1 THR 138 HG23 0.16 -0.01 -0.18 -0.04 1.22 1.16 3dj4A1 VAL 139 H 0.01 0.61 0.36 -0.55 8.24 8.67 3dj4A1 VAL 139 HA -0.16 0.27 1.16 -0.75 4.13 4.64 3dj4A1 VAL 139 HB 0.07 -0.00 -0.15 -0.04 2.12 2.00 3dj4A1 VAL 139 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 3dj4A1 VAL 139 HG23 -0.27 0.01 -0.10 -0.04 0.95 0.55 3dj4A1 LEU 140 H -0.21 0.58 0.33 -0.55 8.37 8.52 3dj4A1 LEU 140 HA -0.07 0.26 0.79 -0.75 4.35 4.57 3dj4A1 LEU 140 HB2 -0.14 -0.11 0.19 -0.04 1.64 1.54 3dj4A1 LEU 140 HB3 -0.10 0.06 0.05 -0.04 1.64 1.61 3dj4A1 LEU 140 HG -0.09 0.02 -0.05 -0.04 1.64 1.48 3dj4A1 LEU 140 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 3dj4A1 LEU 140 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3dj4A1 THR 141 H -0.09 0.47 0.15 -0.55 8.28 8.25 3dj4A1 THR 141 HA -0.11 0.18 0.99 -0.75 4.39 4.70 3dj4A1 THR 141 HB -0.03 0.21 0.11 -0.04 4.32 4.58 3dj4A1 THR 141 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.87 3dj4A1 THR 142 H -0.18 0.35 0.19 -0.55 8.28 8.10 3dj4A1 THR 142 HA -0.76 0.09 0.21 -0.75 4.39 3.18 3dj4A1 THR 142 HB -0.25 0.03 0.08 -0.04 4.32 4.14 3dj4A1 THR 142 HG23 -0.21 -0.00 -0.16 -0.04 1.22 0.80 3dj4A1 THR 143 H -0.10 0.25 0.18 -0.55 8.28 8.06 3dj4A1 THR 143 HA -0.01 0.41 0.97 -0.75 4.39 5.01 3dj4A1 THR 143 HB 0.24 -0.04 -0.09 -0.04 4.32 4.39 3dj4A1 THR 143 HG23 0.19 -0.01 0.01 -0.04 1.22 1.37 3dj4A1 LEU 144 H -0.04 0.55 0.23 -0.55 8.37 8.56 3dj4A1 LEU 144 HA -0.04 0.08 0.87 -0.75 4.35 4.50 3dj4A1 LEU 144 HB2 -0.14 0.10 -0.13 -0.04 1.64 1.42 3dj4A1 LEU 144 HB3 -0.07 -0.02 -0.25 -0.04 1.64 1.26 3dj4A1 LEU 144 HG -0.22 -0.05 -0.46 -0.04 1.64 0.87 3dj4A1 LEU 144 HD13 -0.44 0.02 -0.12 -0.04 0.93 0.35 3dj4A1 LEU 144 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.77 3dj4A1 ASP 145 H -0.01 0.10 0.13 -0.55 8.40 8.07 3dj4A1 ASP 145 HA 0.01 0.12 0.58 -0.75 4.63 4.59 3dj4A1 ASP 145 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 3dj4A1 ASP 145 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 3dj4A1 ASP 146 H 0.02 0.04 -0.02 -0.55 8.40 7.89 3dj4A1 ASP 146 HA 0.06 0.33 1.03 -0.75 4.63 5.29 3dj4A1 ASP 146 HB2 0.04 0.00 0.05 -0.04 2.71 2.77 3dj4A1 ASP 146 HB3 0.07 -0.03 0.19 -0.04 2.70 2.89 3dj4A1 PRO 147 HA 0.06 0.08 0.38 -0.51 4.44 4.45 3dj4A1 PRO 147 HB2 0.05 0.09 0.06 -0.04 2.28 2.43 3dj4A1 PRO 147 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 3dj4A1 PRO 147 HG2 0.05 0.16 -0.03 -0.04 2.03 2.17 3dj4A1 PRO 147 HG3 0.02 0.07 -0.05 -0.04 2.03 2.03 3dj4A1 PRO 147 HD2 0.10 0.02 0.11 -0.04 3.68 3.87 3dj4A1 PRO 147 HD3 0.05 0.44 0.11 -0.04 3.65 4.21 3dj4A1 PHE 148 H 0.27 0.06 -0.39 -0.55 8.34 7.73 3dj4A1 PHE 148 HA 0.05 0.08 0.21 -0.75 4.62 4.21 3dj4A1 PHE 148 HB2 0.04 0.04 0.05 -0.04 3.15 3.23 3dj4A1 PHE 148 HB3 0.04 -0.02 0.03 -0.04 3.06 3.07 3dj4A1 PHE 148 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 3dj4A1 PHE 148 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 3dj4A1 PHE 148 HZ 0.00 0.01 -0.02 -0.04 7.32 7.26 3dj4A1 GLY 149 H -0.78 0.18 0.16 -0.55 8.43 7.45 3dj4A1 GLY 149 HA2 -0.50 -0.06 0.37 -0.51 4.01 3.31 3dj4A1 GLY 149 HA3 -0.28 0.09 0.51 -0.51 4.01 3.81 3dj4A1 TYR 150 H 0.06 0.43 -0.40 -0.55 8.29 7.82 3dj4A1 TYR 150 HA -0.08 0.02 0.64 -0.75 4.56 4.39 3dj4A1 TYR 150 HB2 -0.05 0.29 -0.01 -0.04 3.06 3.26 3dj4A1 TYR 150 HB3 -0.05 -0.04 -0.00 -0.04 2.98 2.85 3dj4A1 TYR 150 HD2 -0.03 0.18 -0.11 -0.04 7.15 7.15 3dj4A1 TYR 150 HE2 -0.01 0.07 0.01 -0.04 6.85 6.88 3dj4A1 GLY 151 H 0.05 0.11 0.18 -0.55 8.43 8.23 3dj4A1 GLY 151 HA2 -0.04 0.21 0.66 -0.51 4.01 4.32 3dj4A1 GLY 151 HA3 -0.02 -0.12 0.16 -0.51 4.01 3.51 3dj4A1 ARG 152 H -0.01 0.63 0.25 -0.55 8.46 8.78 3dj4A1 ARG 152 HA 0.00 0.22 0.56 -0.75 4.34 4.37 3dj4A1 ARG 152 HB2 0.00 -0.12 0.03 -0.04 1.90 1.78 3dj4A1 ARG 152 HB3 0.00 0.03 -0.04 -0.04 1.80 1.76 3dj4A1 ARG 152 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 3dj4A1 ARG 152 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 3dj4A1 ARG 152 HD2 0.01 0.02 -0.19 -0.04 3.22 3.01 3dj4A1 ARG 152 HD3 0.02 -0.07 -0.30 -0.04 3.22 2.83 3dj4A1 ILE 153 H -0.00 0.55 0.13 -0.55 8.25 8.37 3dj4A1 ILE 153 HA 0.01 0.09 0.78 -0.75 4.18 4.31 3dj4A1 ILE 153 HB 0.01 -0.02 -0.01 -0.04 1.89 1.83 3dj4A1 ILE 153 HG12 -0.01 0.09 -0.47 -0.04 1.49 1.06 3dj4A1 ILE 153 HG13 -0.00 -0.02 -0.19 -0.04 1.21 0.96 3dj4A1 ILE 153 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.63 3dj4A1 ILE 153 HD13 -0.00 -0.02 -0.25 -0.04 0.88 0.57 3dj4A1 LEU 154 H 0.01 0.50 0.24 -0.55 8.37 8.58 3dj4A1 LEU 154 HA 0.00 0.14 0.80 -0.75 4.35 4.54 3dj4A1 LEU 154 HB2 0.01 -0.13 0.10 -0.04 1.64 1.59 3dj4A1 LEU 154 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 3dj4A1 LEU 154 HG 0.01 0.05 -0.11 -0.04 1.64 1.55 3dj4A1 LEU 154 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3dj4A1 LEU 154 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 3dj4A1 ARG 155 H -0.01 0.23 0.12 -0.55 8.46 8.24 3dj4A1 ARG 155 HA -0.00 0.23 0.86 -0.75 4.34 4.67 3dj4A1 ARG 155 HB2 -0.03 0.01 0.03 -0.04 1.90 1.87 3dj4A1 ARG 155 HB3 -0.02 -0.08 -0.15 -0.04 1.80 1.51 3dj4A1 ARG 155 HG2 0.01 -0.01 -0.43 -0.04 1.67 1.19 3dj4A1 ARG 155 HG3 0.01 0.00 -0.30 -0.04 1.67 1.34 3dj4A1 ARG 155 HD2 0.06 -0.00 -0.10 -0.04 3.22 3.14 3dj4A1 ARG 155 HD3 0.06 0.08 -0.26 -0.04 3.22 3.07 3dj4A1 THR 156 H -0.01 0.76 0.24 -0.55 8.28 8.73 3dj4A1 THR 156 HA -0.02 0.13 0.46 -0.75 4.39 4.20 3dj4A1 THR 156 HB -0.01 -0.10 0.23 -0.04 4.32 4.39 3dj4A1 THR 156 HG23 0.00 0.07 0.00 -0.04 1.22 1.26 3dj4A1 GLN 157 H -0.03 0.18 0.16 -0.55 8.47 8.22 3dj4A1 GLN 157 HA -0.10 0.16 0.49 -0.75 4.36 4.16 3dj4A1 GLN 157 HB2 -0.03 0.00 0.13 -0.04 2.15 2.21 3dj4A1 GLN 157 HB3 -0.04 0.05 0.13 -0.04 2.02 2.11 3dj4A1 GLN 157 HG2 -0.04 0.04 0.05 -0.04 2.40 2.41 3dj4A1 GLN 157 HG3 -0.03 -0.05 0.09 -0.04 2.39 2.37 3dj4A1 GLN 157 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 3dj4A1 GLN 157 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 3dj4A1 ASP 158 H -0.04 -0.06 -0.47 -0.55 8.40 7.28 3dj4A1 ASP 158 HA 0.03 0.21 0.40 -0.75 4.63 4.51 3dj4A1 ASP 158 HB2 0.01 -0.08 0.02 -0.04 2.71 2.62 3dj4A1 ASP 158 HB3 0.03 0.02 -0.05 -0.04 2.70 2.66 3dj4A1 HIS 159 H -0.25 0.35 -0.49 -0.55 8.41 7.48 3dj4A1 HIS 159 HA -0.02 0.05 0.16 -0.75 4.63 4.07 3dj4A1 HIS 159 HB2 -0.02 0.17 0.22 -0.04 3.26 3.59 3dj4A1 HIS 159 HB3 -0.03 -0.05 0.16 -0.04 3.20 3.23 3dj4A1 HIS 159 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.84 3dj4A1 HIS 159 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.64 3dj4A1 GLU 160 H 0.01 -0.10 -0.24 -0.55 8.60 7.72 3dj4A1 GLU 160 HA 0.02 0.24 0.82 -0.75 4.29 4.62 3dj4A1 GLU 160 HB2 0.01 -0.19 0.03 -0.04 2.09 1.91 3dj4A1 GLU 160 HB3 0.02 0.18 -0.02 -0.04 1.99 2.13 3dj4A1 GLU 160 HG2 0.03 0.11 -0.03 -0.04 2.34 2.41 3dj4A1 GLU 160 HG3 0.03 -0.04 -0.20 -0.04 2.34 2.09 3dj4A1 VAL 161 H 0.00 0.22 0.11 -0.55 8.24 8.03 3dj4A1 VAL 161 HA 0.01 0.06 0.44 -0.75 4.13 3.89 3dj4A1 VAL 161 HB 0.02 0.06 -0.01 -0.04 2.12 2.14 3dj4A1 VAL 161 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 3dj4A1 VAL 161 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.85 3dj4A1 MET 162 H 0.01 0.68 0.46 -0.55 8.47 9.08 3dj4A1 MET 162 HA 0.02 0.20 0.86 -0.75 4.52 4.84 3dj4A1 MET 162 HB2 0.01 0.07 0.00 -0.04 2.15 2.19 3dj4A1 MET 162 HB3 0.02 -0.03 -0.09 -0.04 2.03 1.88 3dj4A1 MET 162 HG2 0.01 0.03 -0.05 -0.04 2.63 2.58 3dj4A1 MET 162 HG3 0.00 -0.07 -0.16 -0.04 2.56 2.29 3dj4A1 MET 162 HE3 -0.00 0.00 -0.37 -0.04 2.10 1.69 3dj4A1 ALA 163 H 0.02 0.40 0.23 -0.55 8.40 8.51 3dj4A1 ALA 163 HA 0.05 0.05 0.58 -0.75 4.34 4.26 3dj4A1 ALA 163 HB3 0.03 0.04 -0.14 -0.04 1.41 1.29 3dj4A1 ILE 164 H 0.05 0.21 0.12 -0.55 8.25 8.08 3dj4A1 ILE 164 HA 0.02 0.35 0.82 -0.75 4.18 4.62 3dj4A1 ILE 164 HB 0.06 -0.03 0.07 -0.04 1.89 1.95 3dj4A1 ILE 164 HG12 0.04 0.07 -0.13 -0.04 1.49 1.44 3dj4A1 ILE 164 HG13 0.06 -0.04 -0.31 -0.04 1.21 0.87 3dj4A1 ILE 164 HG23 0.02 -0.01 -0.36 -0.04 0.93 0.54 3dj4A1 ILE 164 HD13 0.13 -0.01 -0.09 -0.04 0.88 0.87 3dj4A1 VAL 165 H 0.00 0.68 0.11 -0.55 8.24 8.49 3dj4A1 VAL 165 HA -0.00 0.08 0.93 -0.75 4.13 4.39 3dj4A1 VAL 165 HB 0.01 -0.03 -0.13 -0.04 2.12 1.93 3dj4A1 VAL 165 HG13 -0.00 0.05 -0.07 -0.04 0.97 0.91 3dj4A1 VAL 165 HG23 0.01 0.03 -0.27 -0.04 0.95 0.69 3dj4A1 GLU 166 H -0.09 0.06 0.04 -0.55 8.60 8.05 3dj4A1 GLU 166 HA -0.13 0.06 0.48 -0.75 4.29 3.95 3dj4A1 GLU 166 HB2 -0.24 -0.05 0.07 -0.04 2.09 1.83 3dj4A1 GLU 166 HB3 -0.23 -0.01 0.04 -0.04 1.99 1.74 3dj4A1 GLU 166 HG2 -0.60 -0.00 0.00 -0.04 2.34 1.70 3dj4A1 GLU 166 HG3 -0.98 -0.03 0.01 -0.04 2.34 1.30 3dj4A1 GLN 167 H -0.14 0.13 -0.04 -0.55 8.47 7.87 3dj4A1 GLN 167 HA -0.11 0.23 0.46 -0.75 4.36 4.18 3dj4A1 GLN 167 HB2 -0.28 0.06 0.02 -0.04 2.15 1.90 3dj4A1 GLN 167 HB3 -0.26 -0.12 0.08 -0.04 2.02 1.69 3dj4A1 GLN 167 HG2 -0.88 -0.07 0.02 -0.04 2.40 1.43 3dj4A1 GLN 167 HG3 -0.29 0.11 -0.23 -0.04 2.39 1.93 3dj4A1 GLN 167 HE21 0.05 0.06 0.02 -0.04 6.97 7.06 3dj4A1 GLN 167 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.61 3dj4A1 THR 168 H -0.10 -0.07 -0.17 -0.55 8.28 7.40 3dj4A1 THR 168 HA -0.02 0.12 0.37 -0.75 4.39 4.11 3dj4A1 THR 168 HB 0.04 0.01 -0.05 -0.04 4.32 4.28 3dj4A1 THR 168 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 3dj4A1 ASP 169 H -0.01 0.14 -0.50 -0.55 8.40 7.48 3dj4A1 ASP 169 HA 0.04 0.10 0.69 -0.75 4.63 4.71 3dj4A1 ASP 169 HB2 0.05 0.03 -0.04 -0.04 2.71 2.70 3dj4A1 ASP 169 HB3 0.08 -0.08 0.14 -0.04 2.70 2.80 3dj4A1 ALA 170 H 0.03 -0.03 0.11 -0.55 8.40 7.97 3dj4A1 ALA 170 HA 0.02 0.01 0.24 -0.75 4.34 3.85 3dj4A1 ALA 170 HB3 0.02 -0.04 0.13 -0.04 1.41 1.48 3dj4A1 THR 171 H 0.01 -0.03 0.11 -0.55 8.28 7.82 3dj4A1 THR 171 HA 0.01 -0.11 0.28 -0.75 4.39 3.81 3dj4A1 THR 171 HB 0.01 0.52 0.61 -0.04 4.32 5.42 3dj4A1 THR 171 HG23 0.01 -0.09 0.01 -0.04 1.22 1.11 3dj4A1 PRO 172 HA 0.02 0.19 -0.20 -0.51 4.44 3.94 3dj4A1 PRO 172 HB2 0.02 -0.25 0.19 -0.04 2.28 2.19 3dj4A1 PRO 172 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 3dj4A1 PRO 172 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 3dj4A1 PRO 172 HG3 0.02 0.02 0.01 -0.04 2.03 2.03 3dj4A1 PRO 172 HD2 0.01 0.04 -0.03 -0.04 3.68 3.66 3dj4A1 PRO 172 HD3 0.01 -0.05 0.10 -0.04 3.65 3.68 3dj4A1 SER 173 H 0.02 0.04 0.08 -0.55 8.46 8.05 3dj4A1 SER 173 HA 0.02 0.10 0.54 -0.75 4.49 4.40 3dj4A1 SER 173 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 3dj4A1 SER 173 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 3dj4A1 GLN 174 H 0.01 -0.01 -0.34 -0.55 8.47 7.58 3dj4A1 GLN 174 HA 0.01 -0.04 0.39 -0.75 4.36 3.97 3dj4A1 GLN 174 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 3dj4A1 GLN 174 HB3 0.01 -0.06 0.00 -0.04 2.02 1.93 3dj4A1 GLN 174 HG2 0.01 -0.05 0.08 -0.04 2.40 2.40 3dj4A1 GLN 174 HG3 0.01 0.01 -0.15 -0.04 2.39 2.22 3dj4A1 GLN 174 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3dj4A1 GLN 174 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 3dj4A1 ARG 175 H 0.03 0.37 0.50 -0.55 8.46 8.80 3dj4A1 ARG 175 HA 0.02 0.12 0.78 -0.75 4.34 4.50 3dj4A1 ARG 175 HB2 0.05 0.01 0.12 -0.04 1.90 2.03 3dj4A1 ARG 175 HB3 0.04 -0.13 0.14 -0.04 1.80 1.80 3dj4A1 ARG 175 HG2 0.00 -0.10 0.16 -0.04 1.67 1.70 3dj4A1 ARG 175 HG3 0.02 0.93 -0.02 -0.04 1.67 2.56 3dj4A1 ARG 175 HD2 0.06 -0.10 0.05 -0.04 3.22 3.18 3dj4A1 ARG 175 HD3 0.03 -0.22 0.06 -0.04 3.22 3.05 3dj4A1 GLU 176 H 0.02 -0.06 0.27 -0.55 8.60 8.29 3dj4A1 GLU 176 HA 0.03 0.08 0.37 -0.75 4.29 4.02 3dj4A1 GLU 176 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 3dj4A1 GLU 176 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 3dj4A1 GLU 176 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 3dj4A1 GLU 176 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3dj4A1 ILE 177 H 0.01 -0.02 -0.94 -0.55 8.25 6.75 3dj4A1 ILE 177 HA 0.01 -0.03 0.45 -0.75 4.18 3.85 3dj4A1 ILE 177 HB 0.01 0.07 -0.03 -0.04 1.89 1.89 3dj4A1 ILE 177 HG12 0.00 -0.03 -0.05 -0.04 1.49 1.37 3dj4A1 ILE 177 HG13 0.01 -0.02 -0.16 -0.04 1.21 0.99 3dj4A1 ILE 177 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 3dj4A1 ILE 177 HD13 0.00 0.02 -0.05 -0.04 0.88 0.80 3dj4A1 ARG 178 H 0.00 -0.02 0.23 -0.55 8.46 8.13 3dj4A1 ARG 178 HA -0.01 0.24 0.72 -0.75 4.34 4.55 3dj4A1 ARG 178 HB2 0.00 -0.09 0.11 -0.04 1.90 1.88 3dj4A1 ARG 178 HB3 -0.00 0.06 0.18 -0.04 1.80 2.00 3dj4A1 ARG 178 HG2 0.01 0.10 -0.05 -0.04 1.67 1.69 3dj4A1 ARG 178 HG3 0.01 0.20 0.01 -0.04 1.67 1.85 3dj4A1 ARG 178 HD2 0.01 -0.00 0.06 -0.04 3.22 3.25 3dj4A1 ARG 178 HD3 0.01 -0.09 0.04 -0.04 3.22 3.14 3dj4A1 GLU 179 H 0.00 -0.01 0.11 -0.55 8.60 8.16 3dj4A1 GLU 179 HA 0.01 0.27 0.97 -0.75 4.29 4.79 3dj4A1 GLU 179 HB2 0.02 -0.05 0.11 -0.04 2.09 2.14 3dj4A1 GLU 179 HB3 0.01 0.01 0.15 -0.04 1.99 2.13 3dj4A1 GLU 179 HG2 0.04 0.11 -0.04 -0.04 2.34 2.41 3dj4A1 GLU 179 HG3 0.13 -0.03 -0.08 -0.04 2.34 2.33 3dj4A1 VAL 180 H -0.09 0.72 0.37 -0.55 8.24 8.69 3dj4A1 VAL 180 HA -0.04 0.21 0.75 -0.75 4.13 4.30 3dj4A1 VAL 180 HB -0.21 -0.02 0.01 -0.04 2.12 1.85 3dj4A1 VAL 180 HG13 -0.12 0.04 -0.36 -0.04 0.97 0.49 3dj4A1 VAL 180 HG23 -0.51 0.01 -0.17 -0.04 0.95 0.23 3dj4A1 ASN 181 H 0.03 0.52 0.24 -0.55 8.53 8.78 3dj4A1 ASN 181 HA -0.05 0.14 0.81 -0.75 4.76 4.91 3dj4A1 ASN 181 HB2 0.01 0.04 -0.03 -0.04 2.88 2.86 3dj4A1 ASN 181 HB3 0.04 -0.08 0.17 -0.04 2.79 2.89 3dj4A1 ASN 181 HD21 0.18 -0.03 -0.09 -0.04 7.03 7.05 3dj4A1 ASN 181 HD22 0.06 -0.04 -0.06 -0.04 7.74 7.66 3dj4A1 ALA 182 H -0.12 0.73 0.32 -0.55 8.40 8.78 3dj4A1 ALA 182 HA 0.00 0.18 0.40 -0.75 4.34 4.18 3dj4A1 ALA 182 HB3 -0.11 -0.02 -0.03 -0.04 1.41 1.21 3dj4A1 GLY 183 H -0.23 0.04 -0.17 -0.55 8.43 7.52 3dj4A1 GLY 183 HA2 -0.12 -0.07 0.19 -0.51 4.01 3.50 3dj4A1 GLY 183 HA3 -0.02 0.10 0.55 -0.51 4.01 4.13 3dj4A1 VAL 184 H -0.47 0.07 -0.02 -0.55 8.24 7.27 3dj4A1 VAL 184 HA -0.06 0.40 1.04 -0.75 4.13 4.75 3dj4A1 VAL 184 HB -0.13 -0.10 0.08 -0.04 2.12 1.92 3dj4A1 VAL 184 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.80 3dj4A1 VAL 184 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 3dj4A1 TYR 185 H 0.14 0.65 0.39 -0.55 8.29 8.92 3dj4A1 TYR 185 HA -0.18 0.27 1.31 -0.75 4.56 5.21 3dj4A1 TYR 185 HB2 -0.22 -0.05 -0.08 -0.04 3.06 2.68 3dj4A1 TYR 185 HB3 -0.71 0.14 0.02 -0.04 2.98 2.39 3dj4A1 TYR 185 HD2 -0.04 0.14 -0.17 -0.04 7.15 7.03 3dj4A1 TYR 185 HE2 0.05 0.02 -0.21 -0.04 6.85 6.67 3dj4A1 ALA 186 H -0.24 0.56 0.35 -0.55 8.40 8.52 3dj4A1 ALA 186 HA -0.18 0.33 0.87 -0.75 4.34 4.60 3dj4A1 ALA 186 HB3 -0.48 -0.01 -0.01 -0.04 1.41 0.87 3dj4A1 PHE 187 H -0.03 0.38 0.25 -0.55 8.34 8.38 3dj4A1 PHE 187 HA 0.03 0.34 1.11 -0.75 4.62 5.34 3dj4A1 PHE 187 HB2 -0.01 -0.00 0.03 -0.04 3.15 3.13 3dj4A1 PHE 187 HB3 0.02 0.11 -0.12 -0.04 3.06 3.02 3dj4A1 PHE 187 HD2 -0.01 0.13 -0.14 -0.04 7.28 7.22 3dj4A1 PHE 187 HE2 -0.16 -0.05 -0.16 -0.04 7.38 6.96 3dj4A1 PHE 187 HZ -0.54 -0.08 -0.15 -0.04 7.32 6.51 3dj4A1 ASP 188 H 0.32 0.57 0.25 -0.55 8.40 8.99 3dj4A1 ASP 188 HA 0.19 0.13 0.81 -0.75 4.63 5.00 3dj4A1 ASP 188 HB2 0.11 0.17 0.19 -0.04 2.71 3.14 3dj4A1 ASP 188 HB3 0.14 0.01 0.29 -0.04 2.70 3.11 3dj4A1 ILE 189 H 0.10 0.36 0.14 -0.55 8.25 8.31 3dj4A1 ILE 189 HA 0.07 0.03 0.18 -0.75 4.18 3.70 3dj4A1 ILE 189 HB 0.14 0.20 0.00 -0.04 1.89 2.19 3dj4A1 ILE 189 HG12 0.10 0.18 -0.12 -0.04 1.49 1.61 3dj4A1 ILE 189 HG13 0.04 -0.16 -0.16 -0.04 1.21 0.90 3dj4A1 ILE 189 HG23 0.04 0.06 0.02 -0.04 0.93 1.01 3dj4A1 ILE 189 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.83 3dj4A1 ALA 190 H 0.04 0.17 -0.05 -0.55 8.40 8.01 3dj4A1 ALA 190 HA 0.01 0.09 0.45 -0.75 4.34 4.14 3dj4A1 ALA 190 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3dj4A1 ALA 191 H 0.05 0.11 -0.20 -0.55 8.40 7.82 3dj4A1 ALA 191 HA 0.03 0.08 0.60 -0.75 4.34 4.30 3dj4A1 ALA 191 HB3 0.09 0.04 0.10 -0.04 1.41 1.59 3dj4A1 LEU 192 H 0.01 0.47 -0.37 -0.55 8.37 7.95 3dj4A1 LEU 192 HA -0.22 -0.02 0.46 -0.75 4.35 3.81 3dj4A1 LEU 192 HB2 -0.28 0.01 -0.03 -0.04 1.64 1.29 3dj4A1 LEU 192 HB3 -0.12 0.19 0.09 -0.04 1.64 1.76 3dj4A1 LEU 192 HG -0.29 0.00 -0.24 -0.04 1.64 1.07 3dj4A1 LEU 192 HD13 -1.07 -0.04 -0.05 -0.04 0.93 -0.27 3dj4A1 LEU 192 HD23 -0.28 0.00 -0.14 -0.04 0.89 0.43 3dj4A1 ARG 193 H -0.04 0.54 0.01 -0.55 8.46 8.41 3dj4A1 ARG 193 HA -0.07 0.01 0.26 -0.75 4.34 3.78 3dj4A1 ARG 193 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 3dj4A1 ARG 193 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.74 3dj4A1 ARG 193 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.51 3dj4A1 ARG 193 HG3 -0.00 0.10 -0.04 -0.04 1.67 1.69 3dj4A1 ARG 193 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3dj4A1 ARG 193 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.10 3dj4A1 SER 194 H -0.02 0.41 -0.30 -0.55 8.46 8.00 3dj4A1 SER 194 HA -0.01 0.03 0.31 -0.75 4.49 4.06 3dj4A1 SER 194 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 3dj4A1 SER 194 HB3 0.00 0.07 0.15 -0.04 3.93 4.11 3dj4A1 ALA 195 H -0.03 0.53 -0.11 -0.55 8.40 8.25 3dj4A1 ALA 195 HA -0.00 0.06 0.45 -0.75 4.34 4.09 3dj4A1 ALA 195 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 3dj4A1 LEU 196 H -0.07 0.49 -0.26 -0.55 8.37 7.98 3dj4A1 LEU 196 HA -0.05 -0.06 0.44 -0.75 4.35 3.92 3dj4A1 LEU 196 HB2 -0.08 0.20 0.04 -0.04 1.64 1.76 3dj4A1 LEU 196 HB3 -0.07 -0.08 -0.01 -0.04 1.64 1.44 3dj4A1 LEU 196 HG -0.18 0.31 0.06 -0.04 1.64 1.78 3dj4A1 LEU 196 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.57 3dj4A1 LEU 196 HD23 -0.15 -0.04 -0.02 -0.04 0.89 0.64 3dj4A1 SER 197 H -0.03 0.42 -0.22 -0.55 8.46 8.08 3dj4A1 SER 197 HA -0.01 0.06 0.66 -0.75 4.49 4.44 3dj4A1 SER 197 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 3dj4A1 SER 197 HB3 -0.02 0.07 0.12 -0.04 3.93 4.05 3dj4A1 ARG 198 H -0.01 0.31 -0.58 -0.55 8.46 7.62 3dj4A1 ARG 198 HA -0.00 0.19 0.84 -0.75 4.34 4.60 3dj4A1 ARG 198 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 3dj4A1 ARG 198 HB3 0.00 -0.09 0.14 -0.04 1.80 1.81 3dj4A1 ARG 198 HG2 -0.00 0.02 -0.08 -0.04 1.67 1.56 3dj4A1 ARG 198 HG3 -0.00 0.10 -0.14 -0.04 1.67 1.58 3dj4A1 ARG 198 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.13 3dj4A1 ARG 198 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3dj4A1 LEU 199 H -0.01 0.32 -0.34 -0.55 8.37 7.79 3dj4A1 LEU 199 HA -0.00 -0.01 0.47 -0.75 4.35 4.05 3dj4A1 LEU 199 HB2 -0.01 0.32 0.14 -0.04 1.64 2.05 3dj4A1 LEU 199 HB3 -0.01 -0.10 -0.09 -0.04 1.64 1.41 3dj4A1 LEU 199 HG 0.01 -0.12 -0.04 -0.04 1.64 1.45 3dj4A1 LEU 199 HD13 0.01 0.05 -0.09 -0.04 0.93 0.85 3dj4A1 LEU 199 HD23 -0.01 -0.04 -0.14 -0.04 0.89 0.67 3dj4A1 SER 200 H -0.02 0.13 0.21 -0.55 8.46 8.22 3dj4A1 SER 200 HA -0.03 0.22 0.57 -0.75 4.49 4.50 3dj4A1 SER 200 HB2 -0.03 -0.10 0.12 -0.04 3.95 3.89 3dj4A1 SER 200 HB3 -0.02 0.16 -0.02 -0.04 3.93 4.01 3dj4A1 SER 201 H -0.06 0.20 0.03 -0.55 8.46 8.08 3dj4A1 SER 201 HA -0.18 0.39 0.82 -0.75 4.49 4.77 3dj4A1 SER 201 HB2 -0.11 -0.01 -0.35 -0.04 3.95 3.44 3dj4A1 SER 201 HB3 -0.09 -0.03 -0.42 -0.04 3.93 3.35 3dj4A1 ASN 202 H -0.07 0.11 -0.25 -0.55 8.53 7.78 3dj4A1 ASN 202 HA -0.05 0.17 0.71 -0.75 4.76 4.83 3dj4A1 ASN 202 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 3dj4A1 ASN 202 HB3 -0.03 0.01 0.07 -0.04 2.79 2.79 3dj4A1 ASN 202 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 3dj4A1 ASN 202 HD22 -0.01 0.03 0.04 -0.04 7.74 7.75 3dj4A1 ASN 203 H -0.09 0.49 0.23 -0.55 8.53 8.61 3dj4A1 ASN 203 HA -0.01 0.19 0.65 -0.75 4.76 4.84 3dj4A1 ASN 203 HB2 0.07 -0.13 0.15 -0.04 2.88 2.92 3dj4A1 ASN 203 HB3 -0.08 0.18 -0.11 -0.04 2.79 2.74 3dj4A1 ASN 203 HD21 -0.89 0.59 0.19 -0.04 7.03 6.88 3dj4A1 ASN 203 HD22 -0.48 0.05 -0.05 -0.04 7.74 7.22 3dj4A1 ALA 204 H 0.08 0.14 0.11 -0.55 8.40 8.18 3dj4A1 ALA 204 HA 0.03 0.15 0.30 -0.75 4.34 4.06 3dj4A1 ALA 204 HB3 0.06 0.00 -0.02 -0.04 1.41 1.41 3dj4A1 GLN 205 H 0.10 -0.08 -0.26 -0.55 8.47 7.68 3dj4A1 GLN 205 HA 0.05 0.22 0.65 -0.75 4.36 4.52 3dj4A1 GLN 205 HB2 0.26 -0.12 -0.04 -0.04 2.15 2.20 3dj4A1 GLN 205 HB3 0.10 0.06 -0.03 -0.04 2.02 2.11 3dj4A1 GLN 205 HG2 0.07 0.10 -0.02 -0.04 2.40 2.51 3dj4A1 GLN 205 HG3 0.13 -0.06 -0.12 -0.04 2.39 2.30 3dj4A1 GLN 205 HE21 0.08 -0.05 -0.02 -0.04 6.97 6.94 3dj4A1 GLN 205 HE22 0.14 0.07 -0.04 -0.04 7.69 7.82 3dj4A1 GLN 206 H -0.07 -0.01 -0.34 -0.55 8.47 7.50 3dj4A1 GLN 206 HA -0.11 0.33 0.51 -0.75 4.36 4.34 3dj4A1 GLN 206 HB2 -0.03 0.03 -0.15 -0.04 2.15 1.96 3dj4A1 GLN 206 HB3 -0.03 0.10 0.18 -0.04 2.02 2.23 3dj4A1 GLN 206 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.35 3dj4A1 GLN 206 HG3 -0.05 -0.05 0.11 -0.04 2.39 2.36 3dj4A1 GLN 206 HE21 -0.04 -0.11 -0.13 -0.04 6.97 6.65 3dj4A1 GLN 206 HE22 -0.05 -0.07 -0.08 -0.04 7.69 7.45 3dj4A1 GLU 207 H -0.33 0.04 0.05 -0.55 8.60 7.82 3dj4A1 GLU 207 HA -0.08 0.32 0.86 -0.75 4.29 4.63 3dj4A1 GLU 207 HB2 -0.02 -0.19 -0.17 -0.04 2.09 1.67 3dj4A1 GLU 207 HB3 0.03 -0.09 -0.07 -0.04 1.99 1.81 3dj4A1 GLU 207 HG2 -0.00 0.17 -0.13 -0.04 2.34 2.34 3dj4A1 GLU 207 HG3 0.00 0.19 -0.59 -0.04 2.34 1.90 3dj4A1 LEU 208 H -0.04 0.69 0.25 -0.55 8.37 8.72 3dj4A1 LEU 208 HA -0.09 0.25 0.62 -0.75 4.35 4.38 3dj4A1 LEU 208 HB2 0.05 -0.24 0.03 -0.04 1.64 1.45 3dj4A1 LEU 208 HB3 0.02 0.08 -0.11 -0.04 1.64 1.58 3dj4A1 LEU 208 HG -0.05 0.00 -0.11 -0.04 1.64 1.44 3dj4A1 LEU 208 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 3dj4A1 LEU 208 HD23 -0.03 0.04 -0.34 -0.04 0.89 0.52 3dj4A1 TYR 209 H -0.06 0.39 0.08 -0.55 8.29 8.15 3dj4A1 TYR 209 HA 0.02 -0.07 0.54 -0.75 4.56 4.30 3dj4A1 TYR 209 HB2 0.01 0.10 0.16 -0.04 3.06 3.29 3dj4A1 TYR 209 HB3 0.02 -0.15 -0.01 -0.04 2.98 2.81 3dj4A1 TYR 209 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 3dj4A1 TYR 209 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 3dj4A1 LEU 210 H 0.10 0.06 0.14 -0.55 8.37 8.12 3dj4A1 LEU 210 HA -0.01 0.18 0.43 -0.75 4.35 4.20 3dj4A1 LEU 210 HB2 -0.01 -0.03 -0.27 -0.04 1.64 1.29 3dj4A1 LEU 210 HB3 0.02 -0.01 -0.08 -0.04 1.64 1.53 3dj4A1 LEU 210 HG -0.37 0.00 -0.20 -0.04 1.64 1.03 3dj4A1 LEU 210 HD13 -0.22 0.02 -0.02 -0.04 0.93 0.67 3dj4A1 LEU 210 HD23 -0.14 0.04 -0.14 -0.04 0.89 0.61 3dj4A1 THR 211 H 0.09 -0.01 -0.30 -0.55 8.28 7.50 3dj4A1 THR 211 HA 0.13 0.14 0.26 -0.75 4.39 4.16 3dj4A1 THR 211 HB 0.04 0.09 -0.06 -0.04 4.32 4.36 3dj4A1 THR 211 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.20 3dj4A1 ASP 212 H 0.12 0.24 -0.45 -0.55 8.40 7.76 3dj4A1 ASP 212 HA 0.09 0.07 0.35 -0.75 4.63 4.39 3dj4A1 ASP 212 HB2 0.09 0.14 0.08 -0.04 2.71 2.99 3dj4A1 ASP 212 HB3 0.06 0.09 -0.05 -0.04 2.70 2.76 3dj4A1 VAL 213 H 0.05 0.26 -0.26 -0.55 8.24 7.74 3dj4A1 VAL 213 HA 0.04 0.06 0.41 -0.75 4.13 3.89 3dj4A1 VAL 213 HB 0.03 0.34 0.08 -0.04 2.12 2.53 3dj4A1 VAL 213 HG13 0.13 0.00 -0.18 -0.04 0.97 0.89 3dj4A1 VAL 213 HG23 -0.07 -0.02 -0.11 -0.04 0.95 0.72 3dj4A1 ILE 214 H 0.10 0.27 -0.38 -0.55 8.25 7.70 3dj4A1 ILE 214 HA 0.11 0.07 0.38 -0.75 4.18 3.97 3dj4A1 ILE 214 HB 0.08 -0.08 0.07 -0.04 1.89 1.92 3dj4A1 ILE 214 HG12 0.15 0.10 0.02 -0.04 1.49 1.72 3dj4A1 ILE 214 HG13 0.13 -0.03 -0.14 -0.04 1.21 1.13 3dj4A1 ILE 214 HG23 0.06 0.05 -0.40 -0.04 0.93 0.61 3dj4A1 ILE 214 HD13 0.17 -0.02 -0.18 -0.04 0.88 0.82 3dj4A1 ALA 215 H 0.06 0.11 -0.01 -0.55 8.40 8.01 3dj4A1 ALA 215 HA 0.04 0.31 0.66 -0.75 4.34 4.59 3dj4A1 ALA 215 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3dj4A1 ILE 216 H 0.05 0.32 -0.20 -0.55 8.25 7.87 3dj4A1 ILE 216 HA 0.03 0.07 0.47 -0.75 4.18 3.99 3dj4A1 ILE 216 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 3dj4A1 ILE 216 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 3dj4A1 ILE 216 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.13 3dj4A1 ILE 216 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 3dj4A1 ILE 216 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 3dj4A1 LEU 217 H 0.06 0.59 -0.03 -0.55 8.37 8.45 3dj4A1 LEU 217 HA 0.05 0.04 0.48 -0.75 4.35 4.17 3dj4A1 LEU 217 HB2 0.09 0.08 -0.02 -0.04 1.64 1.75 3dj4A1 LEU 217 HB3 0.08 -0.07 -0.09 -0.04 1.64 1.52 3dj4A1 LEU 217 HG 0.08 0.04 0.05 -0.04 1.64 1.76 3dj4A1 LEU 217 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.86 3dj4A1 LEU 217 HD23 0.06 0.04 0.00 -0.04 0.89 0.95 3dj4A1 ARG 218 H 0.05 0.49 -0.16 -0.55 8.46 8.29 3dj4A1 ARG 218 HA 0.04 0.12 0.62 -0.75 4.34 4.36 3dj4A1 ARG 218 HB2 0.04 0.08 0.24 -0.04 1.90 2.21 3dj4A1 ARG 218 HB3 0.03 -0.06 -0.02 -0.04 1.80 1.71 3dj4A1 ARG 218 HG2 0.04 -0.08 0.08 -0.04 1.67 1.68 3dj4A1 ARG 218 HG3 0.03 0.15 0.13 -0.04 1.67 1.94 3dj4A1 ARG 218 HD2 0.03 0.00 0.13 -0.04 3.22 3.35 3dj4A1 ARG 218 HD3 0.03 0.04 0.10 -0.04 3.22 3.35 3dj4A1 SER 219 H 0.03 0.42 -0.31 -0.55 8.46 8.05 3dj4A1 SER 219 HA 0.02 0.00 0.47 -0.75 4.49 4.23 3dj4A1 SER 219 HB2 0.02 0.26 0.20 -0.04 3.95 4.40 3dj4A1 SER 219 HB3 0.02 -0.08 0.02 -0.04 3.93 3.84 3dj4A1 ASP 220 H 0.03 0.27 -0.27 -0.55 8.40 7.88 3dj4A1 ASP 220 HA 0.02 0.10 0.65 -0.75 4.63 4.64 3dj4A1 ASP 220 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 3dj4A1 ASP 220 HB3 0.02 -0.03 0.16 -0.04 2.70 2.80 3dj4A1 GLY 221 H 0.02 0.27 -0.92 -0.55 8.43 7.25 3dj4A1 GLY 221 HA2 0.02 0.13 0.33 -0.51 4.01 3.98 3dj4A1 GLY 221 HA3 0.02 -0.09 0.34 -0.51 4.01 3.77 3dj4A1 GLN 222 H 0.03 0.49 -0.34 -0.55 8.47 8.11 3dj4A1 GLN 222 HA 0.03 0.12 0.80 -0.75 4.36 4.57 3dj4A1 GLN 222 HB2 0.05 -0.02 -0.10 -0.04 2.15 2.04 3dj4A1 GLN 222 HB3 0.05 -0.14 0.11 -0.04 2.02 2.00 3dj4A1 GLN 222 HG2 0.03 0.24 -0.06 -0.04 2.40 2.57 3dj4A1 GLN 222 HG3 0.05 -0.12 0.04 -0.04 2.39 2.31 3dj4A1 GLN 222 HE21 0.02 -0.04 0.01 -0.04 6.97 6.93 3dj4A1 GLN 222 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 3dj4A1 THR 223 H 0.04 0.13 0.17 -0.55 8.28 8.07 3dj4A1 THR 223 HA 0.05 0.16 0.78 -0.75 4.39 4.62 3dj4A1 THR 223 HB 0.02 -0.08 0.26 -0.04 4.32 4.48 3dj4A1 THR 223 HG23 0.05 0.03 -0.17 -0.04 1.22 1.09 3dj4A1 VAL 224 H 0.06 0.31 0.17 -0.55 8.24 8.22 3dj4A1 VAL 224 HA 0.09 0.21 0.83 -0.75 4.13 4.50 3dj4A1 VAL 224 HB 0.05 0.05 0.13 -0.04 2.12 2.31 3dj4A1 VAL 224 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 3dj4A1 VAL 224 HG23 0.06 0.07 -0.19 -0.04 0.95 0.86 3dj4A1 HIS 225 H 0.15 0.68 0.33 -0.55 8.41 9.03 3dj4A1 HIS 225 HA 0.02 0.16 0.97 -0.75 4.63 5.03 3dj4A1 HIS 225 HB2 0.02 0.04 -0.03 -0.04 3.26 3.25 3dj4A1 HIS 225 HB3 0.04 -0.08 0.10 -0.04 3.20 3.22 3dj4A1 HIS 225 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 3dj4A1 HIS 225 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.61 3dj4A1 ALA 226 H -0.24 0.20 0.13 -0.55 8.40 7.95 3dj4A1 ALA 226 HA -0.03 0.17 1.09 -0.75 4.34 4.81 3dj4A1 ALA 226 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 3dj4A1 SER 227 H -0.02 0.79 0.27 -0.55 8.46 8.96 3dj4A1 SER 227 HA 0.01 0.17 1.01 -0.75 4.49 4.93 3dj4A1 SER 227 HB2 0.18 0.03 -0.22 -0.04 3.95 3.90 3dj4A1 SER 227 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 3dj4A1 HIS 228 H 0.09 0.18 0.09 -0.55 8.41 8.23 3dj4A1 HIS 228 HA -0.04 0.11 0.28 -0.75 4.63 4.22 3dj4A1 HIS 228 HB2 -0.04 0.01 0.02 -0.04 3.26 3.21 3dj4A1 HIS 228 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.18 3dj4A1 HIS 228 HD2 -0.03 -0.06 -0.29 -0.04 6.97 6.54 3dj4A1 HIS 228 HE1 -0.05 -0.00 -0.35 -0.04 7.75 7.31 3dj4A1 VAL 229 H -0.36 0.78 0.37 -0.55 8.24 8.47 3dj4A1 VAL 229 HA -0.07 0.07 0.77 -0.75 4.13 4.15 3dj4A1 VAL 229 HB -0.17 0.03 0.10 -0.04 2.12 2.05 3dj4A1 VAL 229 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 3dj4A1 VAL 229 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.83 3dj4A1 ASP 230 H -0.00 0.21 0.03 -0.55 8.40 8.08 3dj4A1 ASP 230 HA 0.02 0.09 0.55 -0.75 4.63 4.53 3dj4A1 ASP 230 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 3dj4A1 ASP 230 HB3 0.03 0.02 0.03 -0.04 2.70 2.73 3dj4A1 ASP 231 H -0.03 0.10 -0.10 -0.55 8.40 7.82 3dj4A1 ASP 231 HA -0.03 0.12 0.56 -0.75 4.63 4.53 3dj4A1 ASP 231 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 3dj4A1 ASP 231 HB3 -0.03 -0.00 0.16 -0.04 2.70 2.79 3dj4A1 SER 232 H -0.05 0.41 0.28 -0.55 8.46 8.56 3dj4A1 SER 232 HA -0.10 0.10 0.22 -0.75 4.49 3.95 3dj4A1 SER 232 HB2 -0.05 -0.05 0.09 -0.04 3.95 3.90 3dj4A1 SER 232 HB3 -0.09 -0.04 -0.02 -0.04 3.93 3.75 3dj4A1 ALA 233 H -0.03 0.08 -0.37 -0.55 8.40 7.53 3dj4A1 ALA 233 HA -0.01 0.06 0.31 -0.75 4.34 3.95 3dj4A1 ALA 233 HB3 -0.01 0.02 0.01 -0.04 1.41 1.38 3dj4A1 LEU 234 H -0.03 0.37 -0.29 -0.55 8.37 7.87 3dj4A1 LEU 234 HA -0.02 0.13 0.22 -0.75 4.35 3.93 3dj4A1 LEU 234 HB2 -0.04 0.09 -0.02 -0.04 1.64 1.63 3dj4A1 LEU 234 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 3dj4A1 LEU 234 HG -0.02 -0.05 0.03 -0.04 1.64 1.55 3dj4A1 LEU 234 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 3dj4A1 LEU 234 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 3dj4A1 VAL 235 H -0.03 0.36 -0.55 -0.55 8.24 7.48 3dj4A1 VAL 235 HA -0.01 0.16 0.74 -0.75 4.13 4.26 3dj4A1 VAL 235 HB -0.04 -0.05 0.09 -0.04 2.12 2.09 3dj4A1 VAL 235 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 3dj4A1 VAL 235 HG23 -0.09 0.00 -0.17 -0.04 0.95 0.64 3dj4A1 ALA 236 H 0.01 0.30 -0.14 -0.55 8.40 8.03 3dj4A1 ALA 236 HA 0.16 0.07 0.63 -0.75 4.34 4.45 3dj4A1 ALA 236 HB3 0.06 0.01 0.06 -0.04 1.41 1.51 3dj4A1 GLY 237 H 0.23 0.10 0.17 -0.55 8.43 8.38 3dj4A1 GLY 237 HA2 0.01 0.27 0.73 -0.51 4.01 4.51 3dj4A1 GLY 237 HA3 -0.06 -0.04 0.25 -0.51 4.01 3.65 3dj4A1 VAL 238 H -0.02 0.48 0.20 -0.55 8.24 8.35 3dj4A1 VAL 238 HA -0.01 0.04 0.88 -0.75 4.13 4.29 3dj4A1 VAL 238 HB 0.00 0.08 0.15 -0.04 2.12 2.30 3dj4A1 VAL 238 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3dj4A1 VAL 238 HG23 0.01 0.03 -0.29 -0.04 0.95 0.66 3dj4A1 ASN 239 H -0.04 0.15 0.08 -0.55 8.53 8.17 3dj4A1 ASN 239 HA -0.04 0.21 0.92 -0.75 4.76 5.09 3dj4A1 ASN 239 HB2 -0.05 0.05 0.01 -0.04 2.88 2.85 3dj4A1 ASN 239 HB3 -0.03 -0.04 0.08 -0.04 2.79 2.75 3dj4A1 ASN 239 HD21 -0.15 0.02 -0.04 -0.04 7.03 6.82 3dj4A1 ASN 239 HD22 -0.13 0.04 -0.02 -0.04 7.74 7.59 3dj4A1 ASN 240 H -0.03 0.13 0.12 -0.55 8.53 8.21 3dj4A1 ASN 240 HA -0.04 0.27 0.43 -0.75 4.76 4.66 3dj4A1 ASN 240 HB2 -0.01 0.11 0.19 -0.04 2.88 3.13 3dj4A1 ASN 240 HB3 -0.00 0.12 -0.16 -0.04 2.79 2.71 3dj4A1 ASN 240 HD21 0.04 0.05 -0.02 -0.04 7.03 7.06 3dj4A1 ASN 240 HD22 0.04 0.09 -0.07 -0.04 7.74 7.75 3dj4A1 ARG 241 H -0.03 0.35 0.17 -0.55 8.46 8.39 3dj4A1 ARG 241 HA -0.02 0.09 0.71 -0.75 4.34 4.36 3dj4A1 ARG 241 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 3dj4A1 ARG 241 HB3 -0.00 0.04 0.12 -0.04 1.80 1.91 3dj4A1 ARG 241 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.55 3dj4A1 ARG 241 HG3 -0.07 0.07 0.13 -0.04 1.67 1.76 3dj4A1 ARG 241 HD2 0.00 -0.02 0.06 -0.04 3.22 3.23 3dj4A1 ARG 241 HD3 0.03 -0.04 0.04 -0.04 3.22 3.21 3dj4A1 VAL 242 H -0.00 0.11 -0.08 -0.55 8.24 7.71 3dj4A1 VAL 242 HA 0.01 0.16 0.64 -0.75 4.13 4.19 3dj4A1 VAL 242 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 3dj4A1 VAL 242 HG13 0.02 0.03 -0.07 -0.04 0.97 0.90 3dj4A1 VAL 242 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 3dj4A1 GLN 243 H 0.01 0.04 -0.13 -0.55 8.47 7.85 3dj4A1 GLN 243 HA 0.04 0.09 0.48 -0.75 4.36 4.21 3dj4A1 GLN 243 HB2 0.00 -0.13 0.19 -0.04 2.15 2.18 3dj4A1 GLN 243 HB3 0.02 0.24 0.16 -0.04 2.02 2.40 3dj4A1 GLN 243 HG2 0.05 0.08 0.05 -0.04 2.40 2.54 3dj4A1 GLN 243 HG3 0.03 -0.09 0.06 -0.04 2.39 2.34 3dj4A1 GLN 243 HE21 -0.04 0.06 -0.00 -0.04 6.97 6.95 3dj4A1 GLN 243 HE22 0.08 0.03 0.02 -0.04 7.69 7.78 3dj4A1 LEU 244 H 0.01 0.31 -0.16 -0.55 8.37 7.97 3dj4A1 LEU 244 HA 0.02 0.07 0.47 -0.75 4.35 4.16 3dj4A1 LEU 244 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 3dj4A1 LEU 244 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 3dj4A1 LEU 244 HG 0.04 0.01 -0.26 -0.04 1.64 1.39 3dj4A1 LEU 244 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 3dj4A1 LEU 244 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 3dj4A1 ALA 245 H 0.03 0.46 -0.14 -0.55 8.40 8.20 3dj4A1 ALA 245 HA 0.06 0.04 0.45 -0.75 4.34 4.13 3dj4A1 ALA 245 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 3dj4A1 GLU 246 H 0.05 0.46 -0.14 -0.55 8.60 8.42 3dj4A1 GLU 246 HA 0.07 0.03 0.45 -0.75 4.29 4.09 3dj4A1 GLU 246 HB2 0.04 0.09 0.24 -0.04 2.09 2.42 3dj4A1 GLU 246 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 3dj4A1 GLU 246 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 3dj4A1 GLU 246 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 3dj4A1 LEU 247 H 0.05 0.58 -0.04 -0.55 8.37 8.41 3dj4A1 LEU 247 HA 0.03 -0.03 0.37 -0.75 4.35 3.96 3dj4A1 LEU 247 HB2 0.03 0.16 0.12 -0.04 1.64 1.91 3dj4A1 LEU 247 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 3dj4A1 LEU 247 HG 0.03 0.06 -0.03 -0.04 1.64 1.66 3dj4A1 LEU 247 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 3dj4A1 LEU 247 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 3dj4A1 ALA 248 H 0.09 0.53 -0.27 -0.55 8.40 8.21 3dj4A1 ALA 248 HA 0.12 0.01 0.52 -0.75 4.34 4.24 3dj4A1 ALA 248 HB3 0.17 0.02 0.15 -0.04 1.41 1.71 3dj4A1 SER 249 H 0.18 0.50 -0.22 -0.55 8.46 8.38 3dj4A1 SER 249 HA 0.04 0.03 0.46 -0.75 4.49 4.26 3dj4A1 SER 249 HB2 0.36 -0.03 0.13 -0.04 3.95 4.36 3dj4A1 SER 249 HB3 0.15 0.25 0.32 -0.04 3.93 4.61 3dj4A1 GLU 250 H 0.04 0.50 0.09 -0.55 8.60 8.68 3dj4A1 GLU 250 HA -0.03 0.04 0.63 -0.75 4.29 4.17 3dj4A1 GLU 250 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 3dj4A1 GLU 250 HB3 0.01 0.07 0.12 -0.04 1.99 2.14 3dj4A1 GLU 250 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 3dj4A1 GLU 250 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.12 3dj4A1 LEU 251 H 0.02 0.65 -0.16 -0.55 8.37 8.33 3dj4A1 LEU 251 HA -0.02 0.01 0.51 -0.75 4.35 4.10 3dj4A1 LEU 251 HB2 -0.04 -0.00 0.09 -0.04 1.64 1.65 3dj4A1 LEU 251 HB3 0.02 0.08 0.17 -0.04 1.64 1.87 3dj4A1 LEU 251 HG 0.03 -0.01 -0.11 -0.04 1.64 1.50 3dj4A1 LEU 251 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3dj4A1 LEU 251 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 3dj4A1 ASN 252 H -0.00 0.52 -0.13 -0.55 8.53 8.37 3dj4A1 ASN 252 HA -0.05 0.02 0.41 -0.75 4.76 4.39 3dj4A1 ASN 252 HB2 -0.20 0.04 0.20 -0.04 2.88 2.89 3dj4A1 ASN 252 HB3 -0.53 0.12 0.20 -0.04 2.79 2.54 3dj4A1 ASN 252 HD21 -0.72 0.87 0.20 -0.04 7.03 7.33 3dj4A1 ASN 252 HD22 -0.87 -0.03 -0.02 -0.04 7.74 6.77 3dj4A1 ARG 253 H -0.12 0.47 -0.15 -0.55 8.46 8.10 3dj4A1 ARG 253 HA -0.13 0.01 0.40 -0.75 4.34 3.87 3dj4A1 ARG 253 HB2 -0.07 0.13 0.23 -0.04 1.90 2.15 3dj4A1 ARG 253 HB3 -0.06 -0.06 -0.03 -0.04 1.80 1.61 3dj4A1 ARG 253 HG2 -0.09 -0.07 0.05 -0.04 1.67 1.53 3dj4A1 ARG 253 HG3 -0.13 0.10 0.08 -0.04 1.67 1.68 3dj4A1 ARG 253 HD2 -0.04 -0.02 0.05 -0.04 3.22 3.17 3dj4A1 ARG 253 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.10 3dj4A1 ARG 254 H -0.05 0.46 -0.31 -0.55 8.46 8.00 3dj4A1 ARG 254 HA -0.04 0.01 0.52 -0.75 4.34 4.08 3dj4A1 ARG 254 HB2 -0.03 0.18 0.17 -0.04 1.90 2.18 3dj4A1 ARG 254 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.67 3dj4A1 ARG 254 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.56 3dj4A1 ARG 254 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 3dj4A1 ARG 254 HD2 -0.02 0.07 -0.04 -0.04 3.22 3.19 3dj4A1 ARG 254 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3dj4A1 VAL 255 H -0.03 0.50 0.03 -0.55 8.24 8.20 3dj4A1 VAL 255 HA -0.04 0.02 0.63 -0.75 4.13 3.99 3dj4A1 VAL 255 HB 0.02 0.08 0.20 -0.04 2.12 2.37 3dj4A1 VAL 255 HG13 0.13 0.03 -0.20 -0.04 0.97 0.89 3dj4A1 VAL 255 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 3dj4A1 VAL 256 H -0.03 0.69 0.05 -0.55 8.24 8.39 3dj4A1 VAL 256 HA 0.07 0.02 0.53 -0.75 4.13 4.00 3dj4A1 VAL 256 HB -0.08 0.09 0.20 -0.04 2.12 2.28 3dj4A1 VAL 256 HG13 -0.06 -0.04 -0.06 -0.04 0.97 0.77 3dj4A1 VAL 256 HG23 -0.11 0.02 0.10 -0.04 0.95 0.92 3dj4A1 ALA 257 H -0.04 0.52 -0.14 -0.55 8.40 8.20 3dj4A1 ALA 257 HA -0.02 -0.03 0.34 -0.75 4.34 3.87 3dj4A1 ALA 257 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 3dj4A1 ALA 258 H -0.05 0.48 -0.24 -0.55 8.40 8.04 3dj4A1 ALA 258 HA -0.07 -0.03 0.41 -0.75 4.34 3.90 3dj4A1 ALA 258 HB3 -0.15 0.03 0.12 -0.04 1.41 1.37 3dj4A1 HIS 259 H -0.04 0.46 -0.17 -0.55 8.41 8.11 3dj4A1 HIS 259 HA -0.02 0.04 0.49 -0.75 4.63 4.39 3dj4A1 HIS 259 HB2 -0.03 0.12 0.13 -0.04 3.26 3.44 3dj4A1 HIS 259 HB3 -0.03 -0.07 -0.08 -0.04 3.20 2.98 3dj4A1 HIS 259 HD2 -0.03 0.08 -0.14 -0.04 6.97 6.84 3dj4A1 HIS 259 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 3dj4A1 GLN 260 H 0.04 0.56 -0.02 -0.55 8.47 8.50 3dj4A1 GLN 260 HA 0.01 0.33 0.61 -0.75 4.36 4.55 3dj4A1 GLN 260 HB2 -0.01 0.07 0.16 -0.04 2.15 2.32 3dj4A1 GLN 260 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 3dj4A1 GLN 260 HG2 -0.02 -0.02 0.10 -0.04 2.40 2.43 3dj4A1 GLN 260 HG3 0.00 0.19 0.04 -0.04 2.39 2.58 3dj4A1 GLN 260 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.90 3dj4A1 GLN 260 HE22 -0.03 -0.04 0.08 -0.04 7.69 7.65 3dj4A1 LEU 261 H -0.01 0.59 -0.05 -0.55 8.37 8.35 3dj4A1 LEU 261 HA -0.01 0.01 0.52 -0.75 4.35 4.11 3dj4A1 LEU 261 HB2 -0.03 0.14 0.16 -0.04 1.64 1.87 3dj4A1 LEU 261 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3dj4A1 LEU 261 HG -0.02 0.09 0.08 -0.04 1.64 1.74 3dj4A1 LEU 261 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.84 3dj4A1 LEU 261 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 3dj4A1 ALA 262 H -0.01 0.33 -0.42 -0.55 8.40 7.76 3dj4A1 ALA 262 HA -0.01 0.09 0.70 -0.75 4.34 4.36 3dj4A1 ALA 262 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 3dj4A1 GLY 263 H 0.00 0.42 -0.31 -0.55 8.43 8.00 3dj4A1 GLY 263 HA2 -0.00 0.03 0.25 -0.51 4.01 3.77 3dj4A1 GLY 263 HA3 0.00 0.05 0.82 -0.51 4.01 4.37 3dj4A1 VAL 264 H 0.01 0.36 0.12 -0.55 8.24 8.19 3dj4A1 VAL 264 HA -0.02 0.17 0.75 -0.75 4.13 4.28 3dj4A1 VAL 264 HB 0.03 -0.07 -0.28 -0.04 2.12 1.77 3dj4A1 VAL 264 HG13 -0.07 -0.02 -0.31 -0.04 0.97 0.53 3dj4A1 VAL 264 HG23 0.04 0.04 -0.32 -0.04 0.95 0.66 3dj4A1 THR 265 H -0.04 0.44 0.11 -0.55 8.28 8.24 3dj4A1 THR 265 HA -0.04 0.07 0.69 -0.75 4.39 4.35 3dj4A1 THR 265 HB -0.07 0.02 0.15 -0.04 4.32 4.38 3dj4A1 THR 265 HG23 -0.07 -0.02 -0.16 -0.04 1.22 0.92 3dj4A1 VAL 266 H -0.05 0.28 0.02 -0.55 8.24 7.94 3dj4A1 VAL 266 HA -0.09 0.14 0.72 -0.75 4.13 4.14 3dj4A1 VAL 266 HB -0.05 -0.00 0.08 -0.04 2.12 2.11 3dj4A1 VAL 266 HG13 -0.07 -0.02 -0.26 -0.04 0.97 0.58 3dj4A1 VAL 266 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.68 3dj4A1 VAL 267 H -0.12 0.59 0.04 -0.55 8.24 8.19 3dj4A1 VAL 267 HA -0.06 0.03 0.26 -0.75 4.13 3.61 3dj4A1 VAL 267 HB -0.05 -0.01 0.17 -0.04 2.12 2.19 3dj4A1 VAL 267 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.90 3dj4A1 VAL 267 HG23 -0.20 0.02 -0.08 -0.04 0.95 0.65 3dj4A1 ASP 268 H -0.04 0.15 -0.30 -0.55 8.40 7.66 3dj4A1 ASP 268 HA -0.03 0.24 0.82 -0.75 4.63 4.90 3dj4A1 ASP 268 HB2 -0.00 0.07 -0.14 -0.04 2.71 2.60 3dj4A1 ASP 268 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 3dj4A1 PRO 269 HA -0.12 0.11 0.40 -0.51 4.44 4.32 3dj4A1 PRO 269 HB2 -0.09 -0.02 0.04 -0.04 2.28 2.17 3dj4A1 PRO 269 HB3 -0.10 0.06 0.08 -0.04 2.02 2.02 3dj4A1 PRO 269 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 3dj4A1 PRO 269 HG3 -0.06 0.09 0.04 -0.04 2.03 2.06 3dj4A1 PRO 269 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 3dj4A1 PRO 269 HD3 -0.05 0.44 -0.17 -0.04 3.65 3.83 3dj4A1 ALA 270 H -0.08 0.10 -0.23 -0.55 8.40 7.65 3dj4A1 ALA 270 HA -0.15 0.09 0.35 -0.75 4.34 3.87 3dj4A1 ALA 270 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 3dj4A1 THR 271 H -0.06 0.31 -0.35 -0.55 8.28 7.63 3dj4A1 THR 271 HA 0.05 0.32 1.11 -0.75 4.39 5.11 3dj4A1 THR 271 HB 0.11 -0.02 0.24 -0.04 4.32 4.62 3dj4A1 THR 271 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 3dj4A1 THR 272 H -0.26 0.57 -0.28 -0.55 8.28 7.77 3dj4A1 THR 272 HA -0.00 0.35 1.05 -0.75 4.39 5.04 3dj4A1 THR 272 HB -0.12 -0.03 0.06 -0.04 4.32 4.19 3dj4A1 THR 272 HG23 -0.05 -0.00 -0.15 -0.04 1.22 0.98 3dj4A1 TRP 273 H 0.22 0.53 0.26 -0.55 7.97 8.43 3dj4A1 TRP 273 HA 0.01 0.14 0.84 -0.75 4.62 4.85 3dj4A1 TRP 273 HB2 0.00 -0.03 0.14 -0.04 3.23 3.31 3dj4A1 TRP 273 HB3 0.01 -0.06 -0.03 -0.04 3.23 3.11 3dj4A1 TRP 273 HD1 0.01 0.06 -0.18 -0.04 7.22 7.07 3dj4A1 TRP 273 HE1 0.01 0.02 -0.05 -0.04 10.20 10.15 3dj4A1 TRP 273 HE3 0.02 -0.04 -0.01 -0.04 7.59 7.51 3dj4A1 TRP 273 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 3dj4A1 TRP 273 HZ3 0.01 0.01 -0.22 -0.04 7.13 6.89 3dj4A1 TRP 273 HH2 0.01 -0.02 -0.06 -0.04 7.19 7.07 3dj4A1 ILE 274 H 0.07 0.24 0.14 -0.55 8.25 8.15 3dj4A1 ILE 274 HA 0.06 0.24 1.07 -0.75 4.18 4.80 3dj4A1 ILE 274 HB 0.05 -0.05 0.04 -0.04 1.89 1.90 3dj4A1 ILE 274 HG12 -0.05 0.01 -0.23 -0.04 1.49 1.18 3dj4A1 ILE 274 HG13 -0.04 -0.04 -0.50 -0.04 1.21 0.59 3dj4A1 ILE 274 HG23 0.00 0.06 -0.14 -0.04 0.93 0.82 3dj4A1 ILE 274 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.58 3dj4A1 ASP 275 H 0.08 0.51 0.25 -0.55 8.40 8.69 3dj4A1 ASP 275 HA 0.11 -0.05 0.52 -0.75 4.63 4.45 3dj4A1 ASP 275 HB2 0.05 0.03 0.13 -0.04 2.71 2.87 3dj4A1 ASP 275 HB3 0.04 0.23 -0.04 -0.04 2.70 2.89 3dj4A1 VAL 276 H 0.08 0.35 0.28 -0.55 8.24 8.40 3dj4A1 VAL 276 HA 0.06 0.06 0.45 -0.75 4.13 3.94 3dj4A1 VAL 276 HB 0.02 0.00 0.06 -0.04 2.12 2.16 3dj4A1 VAL 276 HG13 0.12 -0.00 0.12 -0.04 0.97 1.16 3dj4A1 VAL 276 HG23 -0.02 0.04 0.14 -0.04 0.95 1.08 3dj4A1 ASP 277 H 0.05 0.21 0.13 -0.55 8.40 8.23 3dj4A1 ASP 277 HA 0.01 -0.06 0.35 -0.75 4.63 4.17 3dj4A1 ASP 277 HB2 0.00 0.34 0.19 -0.04 2.71 3.20 3dj4A1 ASP 277 HB3 0.00 -0.08 -0.10 -0.04 2.70 2.49 3dj4A1 VAL 278 H 0.05 0.23 -0.27 -0.55 8.24 7.70 3dj4A1 VAL 278 HA 0.02 0.42 0.60 -0.75 4.13 4.42 3dj4A1 VAL 278 HB 0.05 0.03 0.02 -0.04 2.12 2.18 3dj4A1 VAL 278 HG13 -0.06 -0.03 -0.23 -0.04 0.97 0.61 3dj4A1 VAL 278 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 3dj4A1 THR 279 H 0.02 0.35 0.28 -0.55 8.28 8.38 3dj4A1 THR 279 HA 0.15 0.14 0.68 -0.75 4.39 4.61 3dj4A1 THR 279 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 3dj4A1 THR 279 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 3dj4A1 ILE 280 H 0.09 0.27 0.08 -0.55 8.25 8.14 3dj4A1 ILE 280 HA -0.03 0.20 0.91 -0.75 4.18 4.51 3dj4A1 ILE 280 HB -0.09 -0.00 -0.06 -0.04 1.89 1.70 3dj4A1 ILE 280 HG12 -0.15 0.04 -0.28 -0.04 1.49 1.06 3dj4A1 ILE 280 HG13 -0.29 -0.08 -0.69 -0.04 1.21 0.11 3dj4A1 ILE 280 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.68 3dj4A1 ILE 280 HD13 -0.50 -0.00 -0.19 -0.04 0.88 0.15 3dj4A1 GLY 281 H -0.01 0.43 -0.04 -0.55 8.43 8.27 3dj4A1 GLY 281 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 3dj4A1 GLY 281 HA3 0.00 -0.12 0.08 -0.51 4.01 3.46 3dj4A1 ARG 282 H 0.00 0.04 0.14 -0.55 8.46 8.09 3dj4A1 ARG 282 HA 0.00 0.20 0.29 -0.75 4.34 4.08 3dj4A1 ARG 282 HB2 0.00 0.14 0.21 -0.04 1.90 2.20 3dj4A1 ARG 282 HB3 -0.00 -0.11 0.20 -0.04 1.80 1.84 3dj4A1 ARG 282 HG2 -0.00 -0.05 -0.39 -0.04 1.67 1.18 3dj4A1 ARG 282 HG3 -0.00 0.05 0.07 -0.04 1.67 1.74 3dj4A1 ARG 282 HD2 -0.00 0.02 0.05 -0.04 3.22 3.25 3dj4A1 ARG 282 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.11 3dj4A1 ASP 283 H -0.01 0.98 0.46 -0.55 8.40 9.29 3dj4A1 ASP 283 HA -0.01 0.06 0.46 -0.75 4.63 4.38 3dj4A1 ASP 283 HB2 -0.01 0.06 -0.29 -0.04 2.71 2.44 3dj4A1 ASP 283 HB3 -0.01 -0.04 0.24 -0.04 2.70 2.86 3dj4A1 THR 284 H -0.02 0.40 -0.17 -0.55 8.28 7.94 3dj4A1 THR 284 HA -0.02 0.21 0.93 -0.75 4.39 4.76 3dj4A1 THR 284 HB -0.03 0.06 0.09 -0.04 4.32 4.40 3dj4A1 THR 284 HG23 -0.02 0.01 0.03 -0.04 1.22 1.19 3dj4A1 VAL 285 H -0.04 0.62 0.21 -0.55 8.24 8.47 3dj4A1 VAL 285 HA -0.11 0.27 0.85 -0.75 4.13 4.39 3dj4A1 VAL 285 HB -0.06 -0.01 0.16 -0.04 2.12 2.17 3dj4A1 VAL 285 HG13 -0.37 -0.03 -0.15 -0.04 0.97 0.38 3dj4A1 VAL 285 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.75 3dj4A1 ILE 286 H -0.15 0.69 0.25 -0.55 8.25 8.50 3dj4A1 ILE 286 HA -0.07 0.18 0.96 -0.75 4.18 4.50 3dj4A1 ILE 286 HB -0.09 -0.13 0.14 -0.04 1.89 1.77 3dj4A1 ILE 286 HG12 -0.09 0.10 -0.18 -0.04 1.49 1.28 3dj4A1 ILE 286 HG13 -0.10 -0.01 -0.13 -0.04 1.21 0.93 3dj4A1 ILE 286 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 3dj4A1 ILE 286 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56 3dj4A1 HIS 287 H 0.03 0.93 0.23 -0.55 8.41 9.05 3dj4A1 HIS 287 HA -0.02 -0.02 0.61 -0.75 4.63 4.45 3dj4A1 HIS 287 HB2 -0.02 0.04 -0.24 -0.04 3.26 3.00 3dj4A1 HIS 287 HB3 -0.02 -0.00 -0.04 -0.04 3.20 3.09 3dj4A1 HIS 287 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 3dj4A1 HIS 287 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.61 3dj4A1 PRO 288 HA 0.03 0.04 0.19 -0.51 4.44 4.19 3dj4A1 PRO 288 HB2 0.05 0.03 -0.00 -0.04 2.28 2.31 3dj4A1 PRO 288 HB3 0.03 0.00 0.09 -0.04 2.02 2.11 3dj4A1 PRO 288 HG2 0.06 0.06 0.06 -0.04 2.03 2.16 3dj4A1 PRO 288 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 3dj4A1 PRO 288 HD2 0.14 0.11 0.13 -0.04 3.68 4.01 3dj4A1 PRO 288 HD3 0.16 0.10 0.23 -0.04 3.65 4.09 3dj4A1 GLY 289 H 0.05 0.32 0.28 -0.55 8.43 8.54 3dj4A1 GLY 289 HA2 0.09 0.02 0.42 -0.51 4.01 4.03 3dj4A1 GLY 289 HA3 0.06 0.02 0.46 -0.51 4.01 4.04 3dj4A1 THR 290 H 0.07 0.28 0.22 -0.55 8.28 8.31 3dj4A1 THR 290 HA 0.06 0.23 0.98 -0.75 4.39 4.91 3dj4A1 THR 290 HB 0.02 -0.03 0.05 -0.04 4.32 4.33 3dj4A1 THR 290 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 3dj4A1 GLN 291 H 0.06 0.56 0.38 -0.55 8.47 8.93 3dj4A1 GLN 291 HA 0.17 0.23 0.97 -0.75 4.36 4.97 3dj4A1 GLN 291 HB2 0.04 -0.06 0.17 -0.04 2.15 2.26 3dj4A1 GLN 291 HB3 0.10 -0.02 -0.00 -0.04 2.02 2.06 3dj4A1 GLN 291 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.29 3dj4A1 GLN 291 HG3 0.26 0.01 -0.09 -0.04 2.39 2.53 3dj4A1 GLN 291 HE21 0.09 0.07 -0.17 -0.04 6.97 6.92 3dj4A1 GLN 291 HE22 0.19 -0.00 -0.31 -0.04 7.69 7.53 3dj4A1 LEU 292 H 0.07 0.70 0.28 -0.55 8.37 8.87 3dj4A1 LEU 292 HA -0.00 0.12 0.96 -0.75 4.35 4.68 3dj4A1 LEU 292 HB2 -0.01 -0.02 0.22 -0.04 1.64 1.79 3dj4A1 LEU 292 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 3dj4A1 LEU 292 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 3dj4A1 LEU 292 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.67 3dj4A1 LEU 292 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.69 3dj4A1 LEU 293 H -0.00 0.82 0.41 -0.55 8.37 9.05 3dj4A1 LEU 293 HA 0.04 0.10 0.77 -0.75 4.35 4.50 3dj4A1 LEU 293 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 3dj4A1 LEU 293 HB3 0.01 -0.09 0.07 -0.04 1.64 1.60 3dj4A1 LEU 293 HG 0.01 0.09 -0.32 -0.04 1.64 1.38 3dj4A1 LEU 293 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 3dj4A1 LEU 293 HD23 0.06 0.02 -0.24 -0.04 0.89 0.69 3dj4A1 GLY 294 H 0.02 0.12 0.15 -0.55 8.43 8.17 3dj4A1 GLY 294 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 3dj4A1 GLY 294 HA3 -0.00 -0.07 0.42 -0.51 4.01 3.85 3dj4A1 ARG 295 H -0.00 0.06 0.15 -0.55 8.46 8.11 3dj4A1 ARG 295 HA 0.00 0.31 0.65 -0.75 4.34 4.56 3dj4A1 ARG 295 HB2 -0.00 -0.04 0.04 -0.04 1.90 1.86 3dj4A1 ARG 295 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.83 3dj4A1 ARG 295 HG2 0.00 0.10 0.02 -0.04 1.67 1.75 3dj4A1 ARG 295 HG3 0.00 0.05 -0.00 -0.04 1.67 1.67 3dj4A1 ARG 295 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 3dj4A1 ARG 295 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 3dj4A1 THR 296 H -0.00 0.26 -0.41 -0.55 8.28 7.57 3dj4A1 THR 296 HA -0.01 0.01 0.50 -0.75 4.39 4.13 3dj4A1 THR 296 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 3dj4A1 THR 296 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.13 3dj4A1 GLN 297 H -0.02 0.62 0.39 -0.55 8.47 8.92 3dj4A1 GLN 297 HA -0.01 0.24 0.89 -0.75 4.36 4.73 3dj4A1 GLN 297 HB2 -0.01 -0.13 0.17 -0.04 2.15 2.14 3dj4A1 GLN 297 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 3dj4A1 GLN 297 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 3dj4A1 GLN 297 HG3 -0.00 0.13 -0.46 -0.04 2.39 2.01 3dj4A1 GLN 297 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 3dj4A1 GLN 297 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 3dj4A1 ILE 298 H -0.02 0.75 0.34 -0.55 8.25 8.77 3dj4A1 ILE 298 HA -0.02 0.16 0.93 -0.75 4.18 4.49 3dj4A1 ILE 298 HB -0.05 -0.05 0.16 -0.04 1.89 1.91 3dj4A1 ILE 298 HG12 -0.05 0.01 -0.16 -0.04 1.49 1.26 3dj4A1 ILE 298 HG13 -0.06 -0.01 -0.11 -0.04 1.21 1.00 3dj4A1 ILE 298 HG23 -0.03 0.04 -0.08 -0.04 0.93 0.82 3dj4A1 ILE 298 HD13 -0.03 0.02 -0.23 -0.04 0.88 0.60 3dj4A1 GLY 299 H -0.02 0.41 0.08 -0.55 8.43 8.36 3dj4A1 GLY 299 HA2 -0.01 0.08 0.46 -0.51 4.01 4.03 3dj4A1 GLY 299 HA3 -0.01 -0.08 0.15 -0.51 4.01 3.56 3dj4A1 GLY 300 H -0.01 0.06 0.14 -0.55 8.43 8.08 3dj4A1 GLY 300 HA2 -0.01 0.31 0.58 -0.51 4.01 4.37 3dj4A1 GLY 300 HA3 -0.01 0.09 0.29 -0.51 4.01 3.87 3dj4A1 ARG 301 H -0.01 0.43 -0.11 -0.55 8.46 8.22 3dj4A1 ARG 301 HA -0.01 0.28 0.27 -0.75 4.34 4.13 3dj4A1 ARG 301 HB2 -0.01 0.06 -0.31 -0.04 1.90 1.61 3dj4A1 ARG 301 HB3 -0.01 0.00 0.21 -0.04 1.80 1.96 3dj4A1 ARG 301 HG2 -0.00 0.05 0.06 -0.04 1.67 1.74 3dj4A1 ARG 301 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.57 3dj4A1 ARG 301 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 3dj4A1 ARG 301 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 3dj4A1 CYS 302 H -0.02 0.03 -0.54 -0.55 8.50 7.43 3dj4A1 CYS 302 HA -0.01 0.23 0.50 -0.75 4.58 4.54 3dj4A1 CYS 302 HB2 -0.02 -0.06 -0.08 -0.04 2.97 2.76 3dj4A1 CYS 302 HB3 -0.02 0.10 -0.09 -0.04 2.97 2.93 3dj4A1 VAL 303 H 0.00 0.39 0.27 -0.55 8.24 8.36 3dj4A1 VAL 303 HA 0.03 0.20 0.80 -0.75 4.13 4.41 3dj4A1 VAL 303 HB 0.02 -0.08 0.18 -0.04 2.12 2.21 3dj4A1 VAL 303 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.90 3dj4A1 VAL 303 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 3dj4A1 VAL 304 H 0.02 0.95 0.27 -0.55 8.24 8.93 3dj4A1 VAL 304 HA 0.01 0.14 0.90 -0.75 4.13 4.42 3dj4A1 VAL 304 HB -0.02 -0.11 0.31 -0.04 2.12 2.27 3dj4A1 VAL 304 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 3dj4A1 VAL 304 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3dj4A1 GLY 305 H 0.01 0.59 0.07 -0.55 8.43 8.56 3dj4A1 GLY 305 HA2 0.12 0.04 -0.18 -0.51 4.01 3.48 3dj4A1 GLY 305 HA3 -0.03 -0.04 0.21 -0.51 4.01 3.65 3dj4A1 PRO 306 HA 0.05 0.35 0.44 -0.51 4.44 4.77 3dj4A1 PRO 306 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 3dj4A1 PRO 306 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 3dj4A1 PRO 306 HG2 -0.09 0.01 0.11 -0.04 2.03 2.02 3dj4A1 PRO 306 HG3 -0.10 0.03 0.07 -0.04 2.03 1.99 3dj4A1 PRO 306 HD2 -0.13 0.04 0.19 -0.04 3.68 3.74 3dj4A1 PRO 306 HD3 -0.23 0.12 0.12 -0.04 3.65 3.62 3dj4A1 ASP 307 H 0.04 0.41 0.10 -0.55 8.40 8.39 3dj4A1 ASP 307 HA 0.05 0.36 0.47 -0.75 4.63 4.75 3dj4A1 ASP 307 HB2 -0.02 0.18 0.22 -0.04 2.71 3.04 3dj4A1 ASP 307 HB3 0.04 -0.06 0.24 -0.04 2.70 2.88 3dj4A1 THR 308 H 0.03 0.18 -0.05 -0.55 8.28 7.89 3dj4A1 THR 308 HA 0.02 0.21 0.86 -0.75 4.39 4.74 3dj4A1 THR 308 HB 0.01 0.06 0.02 -0.04 4.32 4.37 3dj4A1 THR 308 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.01 3dj4A1 THR 309 H 0.00 0.58 0.38 -0.55 8.28 8.69 3dj4A1 THR 309 HA -0.03 0.23 1.00 -0.75 4.39 4.83 3dj4A1 THR 309 HB -0.53 -0.06 0.24 -0.04 4.32 3.92 3dj4A1 THR 309 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.94 3dj4A1 LEU 310 H -0.04 0.65 0.29 -0.55 8.37 8.72 3dj4A1 LEU 310 HA -0.07 0.38 0.90 -0.75 4.35 4.80 3dj4A1 LEU 310 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.64 3dj4A1 LEU 310 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.47 3dj4A1 LEU 310 HG -0.03 -0.03 -0.39 -0.04 1.64 1.16 3dj4A1 LEU 310 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 3dj4A1 LEU 310 HD23 -0.02 0.03 -0.24 -0.04 0.89 0.62 3dj4A1 THR 311 H -0.05 0.61 0.23 -0.55 8.28 8.53 3dj4A1 THR 311 HA -0.02 0.14 0.71 -0.75 4.39 4.48 3dj4A1 THR 311 HB -0.02 0.03 0.17 -0.04 4.32 4.46 3dj4A1 THR 311 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 3dj4A1 ASP 312 H -0.01 0.41 0.09 -0.55 8.40 8.34 3dj4A1 ASP 312 HA -0.01 0.07 0.08 -0.75 4.63 4.01 3dj4A1 ASP 312 HB2 -0.01 0.06 0.12 -0.04 2.71 2.83 3dj4A1 ASP 312 HB3 -0.01 0.08 0.19 -0.04 2.70 2.91 3dj4A1 VAL 313 H -0.02 0.12 -0.10 -0.55 8.24 7.69 3dj4A1 VAL 313 HA -0.02 0.30 0.88 -0.75 4.13 4.53 3dj4A1 VAL 313 HB -0.03 -0.05 -0.12 -0.04 2.12 1.89 3dj4A1 VAL 313 HG13 -0.03 0.03 -0.32 -0.04 0.97 0.61 3dj4A1 VAL 313 HG23 -0.03 -0.02 -0.52 -0.04 0.95 0.34 3dj4A1 ALA 314 H -0.02 0.52 0.30 -0.55 8.40 8.65 3dj4A1 ALA 314 HA -0.02 0.25 0.94 -0.75 4.34 4.76 3dj4A1 ALA 314 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 3dj4A1 VAL 315 H -0.02 0.73 0.36 -0.55 8.24 8.76 3dj4A1 VAL 315 HA -0.03 0.22 0.94 -0.75 4.13 4.51 3dj4A1 VAL 315 HB -0.02 -0.06 0.16 -0.04 2.12 2.16 3dj4A1 VAL 315 HG13 -0.02 0.04 -0.17 -0.04 0.97 0.78 3dj4A1 VAL 315 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 3dj4A1 GLY 316 H -0.02 0.49 0.08 -0.55 8.43 8.43 3dj4A1 GLY 316 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 3dj4A1 GLY 316 HA3 -0.02 -0.08 0.31 -0.51 4.01 3.71 3dj4A1 ASP 317 H -0.01 0.07 0.19 -0.55 8.40 8.11 3dj4A1 ASP 317 HA -0.01 0.13 0.57 -0.75 4.63 4.56 3dj4A1 ASP 317 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 3dj4A1 ASP 317 HB3 -0.01 0.15 0.05 -0.04 2.70 2.85 3dj4A1 GLY 318 H -0.01 0.62 0.14 -0.55 8.43 8.63 3dj4A1 GLY 318 HA2 -0.01 0.22 0.17 -0.51 4.01 3.88 3dj4A1 GLY 318 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 3dj4A1 ALA 319 H -0.02 0.10 -0.39 -0.55 8.40 7.54 3dj4A1 ALA 319 HA -0.02 0.20 0.55 -0.75 4.34 4.32 3dj4A1 ALA 319 HB3 -0.02 0.00 -0.14 -0.04 1.41 1.21 3dj4A1 SER 320 H -0.02 0.74 0.29 -0.55 8.46 8.93 3dj4A1 SER 320 HA -0.01 0.13 1.03 -0.75 4.49 4.89 3dj4A1 SER 320 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 3dj4A1 SER 320 HB3 -0.03 -0.06 0.24 -0.04 3.93 4.04 3dj4A1 VAL 321 H -0.01 0.65 0.21 -0.55 8.24 8.55 3dj4A1 VAL 321 HA -0.03 0.20 0.87 -0.75 4.13 4.42 3dj4A1 VAL 321 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 3dj4A1 VAL 321 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 3dj4A1 VAL 321 HG23 -0.02 0.02 -0.37 -0.04 0.95 0.54 3dj4A1 VAL 322 H -0.05 0.93 0.22 -0.55 8.24 8.79 3dj4A1 VAL 322 HA -0.05 -0.07 0.51 -0.75 4.13 3.77 3dj4A1 VAL 322 HB -0.10 0.10 0.01 -0.04 2.12 2.10 3dj4A1 VAL 322 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 3dj4A1 VAL 322 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 3dj4A1 ARG 323 H -0.07 0.25 -0.12 -0.55 8.46 7.96 3dj4A1 ARG 323 HA -0.06 0.35 0.09 -0.75 4.34 3.96 3dj4A1 ARG 323 HB2 -0.38 -0.15 -0.05 -0.04 1.90 1.27 3dj4A1 ARG 323 HB3 -0.32 -0.09 0.29 -0.04 1.80 1.64 3dj4A1 ARG 323 HG2 -0.12 0.15 0.18 -0.04 1.67 1.84 3dj4A1 ARG 323 HG3 -0.19 0.01 0.11 -0.04 1.67 1.56 3dj4A1 ARG 323 HD2 -0.78 -0.09 0.02 -0.04 3.22 2.34 3dj4A1 ARG 323 HD3 -0.36 -0.02 0.05 -0.04 3.22 2.85 3dj4A1 THR 324 H -0.00 0.12 -0.16 -0.55 8.28 7.69 3dj4A1 THR 324 HA 0.06 0.21 1.05 -0.75 4.39 4.95 3dj4A1 THR 324 HB 0.00 -0.06 -0.19 -0.04 4.32 4.03 3dj4A1 THR 324 HG23 0.04 -0.00 -0.31 -0.04 1.22 0.91 3dj4A1 HIS 325 H 0.23 0.63 0.37 -0.55 8.41 9.10 3dj4A1 HIS 325 HA 0.07 0.21 1.10 -0.75 4.63 5.26 3dj4A1 HIS 325 HB2 0.07 -0.01 0.11 -0.04 3.26 3.40 3dj4A1 HIS 325 HB3 0.19 -0.04 0.23 -0.04 3.20 3.53 3dj4A1 HIS 325 HD2 0.19 -0.01 -0.13 -0.04 6.97 6.99 3dj4A1 HIS 325 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 3dj4A1 GLY 326 H -0.14 0.75 0.37 -0.55 8.43 8.87 3dj4A1 GLY 326 HA2 0.06 0.30 1.14 -0.51 4.01 4.99 3dj4A1 GLY 326 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 3dj4A1 SER 327 H -0.02 0.52 0.16 -0.55 8.46 8.58 3dj4A1 SER 327 HA -0.02 0.10 0.47 -0.75 4.49 4.28 3dj4A1 SER 327 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 3dj4A1 SER 327 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.86 3dj4A1 SER 328 H -0.02 0.52 0.26 -0.55 8.46 8.67 3dj4A1 SER 328 HA -0.02 0.28 0.53 -0.75 4.49 4.52 3dj4A1 SER 328 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 3dj4A1 SER 328 HB3 -0.02 -0.02 0.21 -0.04 3.93 4.06 3dj4A1 SER 329 H -0.03 0.36 0.20 -0.55 8.46 8.44 3dj4A1 SER 329 HA -0.04 0.12 0.84 -0.75 4.49 4.65 3dj4A1 SER 329 HB2 -0.04 -0.13 -0.24 -0.04 3.95 3.50 3dj4A1 SER 329 HB3 -0.05 0.07 -0.00 -0.04 3.93 3.91 3dj4A1 SER 330 H -0.05 0.77 0.42 -0.55 8.46 9.05 3dj4A1 SER 330 HA -0.03 0.24 1.02 -0.75 4.49 4.96 3dj4A1 SER 330 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.91 3dj4A1 SER 330 HB3 -0.03 -0.00 -0.02 -0.04 3.93 3.83 3dj4A1 ILE 331 H -0.03 0.73 0.31 -0.55 8.25 8.70 3dj4A1 ILE 331 HA -0.05 0.12 0.86 -0.75 4.18 4.36 3dj4A1 ILE 331 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 3dj4A1 ILE 331 HG12 -0.04 0.05 -0.30 -0.04 1.49 1.16 3dj4A1 ILE 331 HG13 -0.04 -0.07 -0.45 -0.04 1.21 0.61 3dj4A1 ILE 331 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.66 3dj4A1 ILE 331 HD13 -0.03 -0.00 -0.23 -0.04 0.88 0.58 3dj4A1 GLY 332 H -0.05 0.59 0.07 -0.55 8.43 8.49 3dj4A1 GLY 332 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.71 3dj4A1 GLY 332 HA3 -0.04 -0.03 0.08 -0.51 4.01 3.51 3dj4A1 ASP 333 H -0.03 0.06 0.20 -0.55 8.40 8.08 3dj4A1 ASP 333 HA -0.02 0.13 0.35 -0.75 4.63 4.34 3dj4A1 ASP 333 HB2 -0.02 -0.06 0.15 -0.04 2.71 2.74 3dj4A1 ASP 333 HB3 -0.01 0.16 0.07 -0.04 2.70 2.87 3dj4A1 GLY 334 H -0.02 0.51 -0.03 -0.55 8.43 8.35 3dj4A1 GLY 334 HA2 -0.01 0.42 0.25 -0.51 4.01 4.16 3dj4A1 GLY 334 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 3dj4A1 ALA 335 H -0.03 0.28 -0.66 -0.55 8.40 7.44 3dj4A1 ALA 335 HA -0.04 0.17 0.49 -0.75 4.34 4.20 3dj4A1 ALA 335 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 3dj4A1 ALA 336 H -0.05 0.58 0.31 -0.55 8.40 8.70 3dj4A1 ALA 336 HA -0.03 0.12 0.94 -0.75 4.34 4.61 3dj4A1 ALA 336 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 3dj4A1 VAL 337 H -0.04 0.72 0.30 -0.55 8.24 8.66 3dj4A1 VAL 337 HA -0.05 0.30 1.01 -0.75 4.13 4.64 3dj4A1 VAL 337 HB -0.03 -0.05 0.06 -0.04 2.12 2.06 3dj4A1 VAL 337 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 3dj4A1 VAL 337 HG23 -0.04 -0.02 -0.34 -0.04 0.95 0.51 3dj4A1 GLY 338 H -0.05 0.35 0.09 -0.55 8.43 8.28 3dj4A1 GLY 338 HA2 -0.08 -0.07 0.11 -0.51 4.01 3.46 3dj4A1 GLY 338 HA3 -0.09 0.37 0.89 -0.51 4.01 4.66 3dj4A1 PRO 339 HA -0.22 0.41 0.39 -0.51 4.44 4.50 3dj4A1 PRO 339 HB2 -0.86 0.02 -0.01 -0.04 2.28 1.40 3dj4A1 PRO 339 HB3 -0.31 -0.02 -0.02 -0.04 2.02 1.63 3dj4A1 PRO 339 HG2 -0.12 0.00 0.03 -0.04 2.03 1.91 3dj4A1 PRO 339 HG3 -0.14 0.01 0.05 -0.04 2.03 1.90 3dj4A1 PRO 339 HD2 -0.09 0.03 0.31 -0.04 3.68 3.88 3dj4A1 PRO 339 HD3 -0.10 0.09 0.15 -0.04 3.65 3.74 3dj4A1 PHE 340 H -0.30 0.53 0.35 -0.55 8.34 8.37 3dj4A1 PHE 340 HA 0.02 0.07 0.45 -0.75 4.62 4.41 3dj4A1 PHE 340 HB2 -0.58 0.16 0.46 -0.04 3.15 3.15 3dj4A1 PHE 340 HB3 0.10 -0.04 0.29 -0.04 3.06 3.36 3dj4A1 PHE 340 HD2 -0.11 0.05 -0.02 -0.04 7.28 7.16 3dj4A1 PHE 340 HE2 0.07 -0.00 -0.00 -0.04 7.38 7.40 3dj4A1 PHE 340 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.33 3dj4A1 THR 341 H 0.06 0.38 0.33 -0.55 8.28 8.50 3dj4A1 THR 341 HA 0.12 0.26 1.05 -0.75 4.39 5.08 3dj4A1 THR 341 HB 0.03 -0.09 -0.01 -0.04 4.32 4.20 3dj4A1 THR 341 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 3dj4A1 TYR 342 H 0.21 0.62 0.37 -0.55 8.29 8.94 3dj4A1 TYR 342 HA 0.11 0.31 1.06 -0.75 4.56 5.28 3dj4A1 TYR 342 HB2 0.10 -0.03 -0.03 -0.04 3.06 3.06 3dj4A1 TYR 342 HB3 0.10 -0.04 0.23 -0.04 2.98 3.23 3dj4A1 TYR 342 HD2 0.13 0.12 0.03 -0.04 7.15 7.39 3dj4A1 TYR 342 HE2 0.12 -0.02 -0.08 -0.04 6.85 6.82 3dj4A1 LEU 343 H 0.09 0.57 0.34 -0.55 8.37 8.83 3dj4A1 LEU 343 HA -0.15 0.21 1.28 -0.75 4.35 4.93 3dj4A1 LEU 343 HB2 -0.04 -0.14 0.14 -0.04 1.64 1.55 3dj4A1 LEU 343 HB3 -0.08 0.06 0.07 -0.04 1.64 1.65 3dj4A1 LEU 343 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 3dj4A1 LEU 343 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 3dj4A1 LEU 343 HD23 -0.03 0.02 -0.25 -0.04 0.89 0.58 3dj4A1 ARG 344 H -0.25 0.80 0.42 -0.55 8.46 8.87 3dj4A1 ARG 344 HA -0.17 0.15 1.00 -0.75 4.34 4.56 3dj4A1 ARG 344 HB2 -0.16 0.01 0.28 -0.04 1.90 1.98 3dj4A1 ARG 344 HB3 -0.09 0.02 0.19 -0.04 1.80 1.88 3dj4A1 ARG 344 HG2 -0.13 -0.01 0.06 -0.04 1.67 1.55 3dj4A1 ARG 344 HG3 -0.90 -0.02 -0.16 -0.04 1.67 0.56 3dj4A1 ARG 344 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 3dj4A1 ARG 344 HD3 -0.09 0.01 -0.06 -0.04 3.22 3.04 3dj4A1 PRO 345 HA -0.04 0.37 0.52 -0.51 4.44 4.78 3dj4A1 PRO 345 HB2 -0.02 -0.04 0.09 -0.04 2.28 2.27 3dj4A1 PRO 345 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 3dj4A1 PRO 345 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 3dj4A1 PRO 345 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 3dj4A1 PRO 345 HD2 -0.02 0.05 0.22 -0.04 3.68 3.88 3dj4A1 PRO 345 HD3 -0.03 0.11 0.21 -0.04 3.65 3.90 3dj4A1 GLY 346 H -0.04 0.83 0.50 -0.55 8.43 9.18 3dj4A1 GLY 346 HA2 -0.04 0.02 0.36 -0.51 4.01 3.83 3dj4A1 GLY 346 HA3 -0.04 0.03 0.47 -0.51 4.01 3.96 3dj4A1 THR 347 H -0.07 0.38 -0.15 -0.55 8.28 7.89 3dj4A1 THR 347 HA -0.09 0.15 0.81 -0.75 4.39 4.50 3dj4A1 THR 347 HB -0.08 -0.01 0.12 -0.04 4.32 4.30 3dj4A1 THR 347 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.93 3dj4A1 ALA 348 H -0.09 0.84 0.43 -0.55 8.40 9.04 3dj4A1 ALA 348 HA -0.06 0.18 1.07 -0.75 4.34 4.77 3dj4A1 ALA 348 HB3 -0.06 -0.03 0.06 -0.04 1.41 1.34 3dj4A1 LEU 349 H -0.07 0.71 0.26 -0.55 8.37 8.74 3dj4A1 LEU 349 HA -0.09 0.23 1.06 -0.75 4.35 4.79 3dj4A1 LEU 349 HB2 -0.08 -0.01 -0.07 -0.04 1.64 1.43 3dj4A1 LEU 349 HB3 -0.07 -0.00 0.18 -0.04 1.64 1.71 3dj4A1 LEU 349 HG -0.08 0.09 -0.25 -0.04 1.64 1.36 3dj4A1 LEU 349 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 3dj4A1 LEU 349 HD23 -0.06 -0.01 -0.28 -0.04 0.89 0.50 3dj4A1 GLY 350 H -0.10 0.66 0.26 -0.55 8.43 8.70 3dj4A1 GLY 350 HA2 -0.07 -0.01 0.13 -0.51 4.01 3.56 3dj4A1 GLY 350 HA3 -0.10 -0.06 0.19 -0.51 4.01 3.54 3dj4A1 ALA 351 H -0.06 0.06 0.18 -0.55 8.40 8.03 3dj4A1 ALA 351 HA -0.05 0.11 0.47 -0.75 4.34 4.12 3dj4A1 ALA 351 HB3 -0.04 -0.00 0.14 -0.04 1.41 1.47 3dj4A1 ASP 352 H -0.04 0.65 0.13 -0.55 8.40 8.59 3dj4A1 ASP 352 HA -0.04 0.21 -0.01 -0.75 4.63 4.04 3dj4A1 ASP 352 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 3dj4A1 ASP 352 HB3 -0.01 0.05 0.18 -0.04 2.70 2.88 3dj4A1 GLY 353 H -0.08 0.20 -0.41 -0.55 8.43 7.60 3dj4A1 GLY 353 HA2 -0.11 0.21 0.51 -0.51 4.01 4.11 3dj4A1 GLY 353 HA3 -0.10 0.02 0.24 -0.51 4.01 3.67 3dj4A1 LYS 354 H -0.08 0.54 0.29 -0.55 8.42 8.61 3dj4A1 LYS 354 HA -0.06 0.28 0.88 -0.75 4.32 4.67 3dj4A1 LYS 354 HB2 -0.05 0.08 -0.11 -0.04 1.87 1.74 3dj4A1 LYS 354 HB3 -0.06 -0.13 0.07 -0.04 1.79 1.63 3dj4A1 LYS 354 HG2 -0.08 -0.11 -0.38 -0.04 1.46 0.84 3dj4A1 LYS 354 HG3 -0.06 0.13 -0.06 -0.04 1.46 1.42 3dj4A1 LYS 354 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 3dj4A1 LYS 354 HD3 -0.06 -0.07 -0.09 -0.04 1.68 1.42 3dj4A1 LYS 354 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 3dj4A1 LYS 354 HE3 -0.11 -0.05 -0.07 -0.04 2.99 2.72 3dj4A1 LEU 355 H -0.06 0.68 0.26 -0.55 8.37 8.70 3dj4A1 LEU 355 HA -0.06 0.19 0.78 -0.75 4.35 4.51 3dj4A1 LEU 355 HB2 -0.04 -0.08 0.15 -0.04 1.64 1.63 3dj4A1 LEU 355 HB3 -0.04 0.03 0.02 -0.04 1.64 1.61 3dj4A1 LEU 355 HG -0.07 -0.06 -0.32 -0.04 1.64 1.15 3dj4A1 LEU 355 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 3dj4A1 LEU 355 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.76 3dj4A1 GLY 356 H -0.08 0.54 0.13 -0.55 8.43 8.47 3dj4A1 GLY 356 HA2 -0.09 0.18 0.47 -0.51 4.01 4.05 3dj4A1 GLY 356 HA3 -0.15 0.17 0.45 -0.51 4.01 3.96 3dj4A1 ALA 357 H -0.11 0.12 0.17 -0.55 8.40 8.03 3dj4A1 ALA 357 HA -0.26 0.45 0.44 -0.75 4.34 4.22 3dj4A1 ALA 357 HB3 -0.51 -0.04 0.14 -0.04 1.41 0.96 3dj4A1 PHE 358 H -0.18 0.81 0.44 -0.55 8.34 8.85 3dj4A1 PHE 358 HA 0.11 0.08 0.44 -0.75 4.62 4.50 3dj4A1 PHE 358 HB2 0.08 -0.06 0.30 -0.04 3.15 3.42 3dj4A1 PHE 358 HB3 0.05 -0.03 0.21 -0.04 3.06 3.24 3dj4A1 PHE 358 HD2 0.03 0.02 0.03 -0.04 7.28 7.33 3dj4A1 PHE 358 HE2 -0.40 -0.02 0.01 -0.04 7.38 6.93 3dj4A1 PHE 358 HZ -0.26 -0.02 -0.00 -0.04 7.32 7.00 3dj4A1 VAL 359 H 0.10 0.36 -0.01 -0.55 8.24 8.14 3dj4A1 VAL 359 HA 0.14 0.22 0.85 -0.75 4.13 4.60 3dj4A1 VAL 359 HB 0.03 0.17 -0.04 -0.04 2.12 2.24 3dj4A1 VAL 359 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 3dj4A1 VAL 359 HG23 0.04 0.01 -0.49 -0.04 0.95 0.47 3dj4A1 GLU 360 H 0.18 0.46 0.27 -0.55 8.60 8.96 3dj4A1 GLU 360 HA 0.14 0.27 0.93 -0.75 4.29 4.88 3dj4A1 GLU 360 HB2 0.35 -0.02 0.03 -0.04 2.09 2.40 3dj4A1 GLU 360 HB3 0.44 -0.06 0.12 -0.04 1.99 2.45 3dj4A1 GLU 360 HG2 0.13 0.01 -0.30 -0.04 2.34 2.14 3dj4A1 GLU 360 HG3 0.08 0.05 0.01 -0.04 2.34 2.44 3dj4A1 VAL 361 H -0.08 0.57 0.38 -0.55 8.24 8.56 3dj4A1 VAL 361 HA -0.25 0.30 1.06 -0.75 4.13 4.48 3dj4A1 VAL 361 HB -0.11 -0.05 0.09 -0.04 2.12 2.01 3dj4A1 VAL 361 HG13 -0.18 -0.01 -0.07 -0.04 0.97 0.67 3dj4A1 VAL 361 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.57 3dj4A1 LYS 362 H -0.25 0.76 0.36 -0.55 8.42 8.73 3dj4A1 LYS 362 HA -0.10 0.13 0.70 -0.75 4.32 4.30 3dj4A1 LYS 362 HB2 0.04 0.01 -0.04 -0.04 1.87 1.83 3dj4A1 LYS 362 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 3dj4A1 LYS 362 HG2 -0.02 0.10 -0.00 -0.04 1.46 1.50 3dj4A1 LYS 362 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 3dj4A1 LYS 362 HD2 0.13 -0.02 -0.04 -0.04 1.69 1.72 3dj4A1 LYS 362 HD3 0.02 -0.08 -0.22 -0.04 1.68 1.36 3dj4A1 LYS 362 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 3dj4A1 LYS 362 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3dj4A1 ASN 363 H -0.07 0.59 0.02 -0.55 8.53 8.52 3dj4A1 ASN 363 HA -0.06 0.06 0.32 -0.75 4.76 4.32 3dj4A1 ASN 363 HB2 -0.03 0.02 0.01 -0.04 2.88 2.84 3dj4A1 ASN 363 HB3 -0.04 -0.08 0.07 -0.04 2.79 2.70 3dj4A1 ASN 363 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.01 3dj4A1 ASN 363 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.73 3dj4A1 SER 364 H -0.11 0.13 -0.22 -0.55 8.46 7.71 3dj4A1 SER 364 HA -0.13 0.22 0.96 -0.75 4.49 4.79 3dj4A1 SER 364 HB2 -0.20 -0.10 -0.10 -0.04 3.95 3.50 3dj4A1 SER 364 HB3 -0.25 0.08 -0.07 -0.04 3.93 3.65 3dj4A1 THR 365 H -0.13 0.40 0.36 -0.55 8.28 8.36 3dj4A1 THR 365 HA -0.10 0.22 1.09 -0.75 4.39 4.85 3dj4A1 THR 365 HB -0.08 -0.02 0.21 -0.04 4.32 4.38 3dj4A1 THR 365 HG23 -0.07 -0.00 -0.08 -0.04 1.22 1.02 3dj4A1 ILE 366 H -0.11 0.67 0.38 -0.55 8.25 8.65 3dj4A1 ILE 366 HA -0.14 0.22 1.09 -0.75 4.18 4.60 3dj4A1 ILE 366 HB -0.12 -0.03 0.13 -0.04 1.89 1.82 3dj4A1 ILE 366 HG12 -0.20 0.05 -0.24 -0.04 1.49 1.05 3dj4A1 ILE 366 HG13 -0.17 -0.12 -0.78 -0.04 1.21 0.10 3dj4A1 ILE 366 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.61 3dj4A1 ILE 366 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.47 3dj4A1 GLY 367 H -0.12 0.54 0.24 -0.55 8.43 8.54 3dj4A1 GLY 367 HA2 -0.10 -0.03 0.12 -0.51 4.01 3.49 3dj4A1 GLY 367 HA3 -0.12 0.01 0.13 -0.51 4.01 3.52 3dj4A1 THR 368 H -0.14 0.07 0.14 -0.55 8.28 7.79 3dj4A1 THR 368 HA -0.19 0.14 0.31 -0.75 4.39 3.90 3dj4A1 THR 368 HB -0.18 -0.06 0.14 -0.04 4.32 4.18 3dj4A1 THR 368 HG23 -0.15 0.06 -0.10 -0.04 1.22 0.99 3dj4A1 GLY 369 H -0.24 0.50 0.02 -0.55 8.43 8.16 3dj4A1 GLY 369 HA2 -0.21 0.32 0.20 -0.51 4.01 3.81 3dj4A1 GLY 369 HA3 -0.80 -0.04 0.36 -0.51 4.01 3.02 3dj4A1 THR 370 H -0.26 0.34 -0.37 -0.55 8.28 7.44 3dj4A1 THR 370 HA -0.13 0.29 0.80 -0.75 4.39 4.59 3dj4A1 THR 370 HB -0.15 0.14 0.02 -0.04 4.32 4.28 3dj4A1 THR 370 HG23 -0.10 -0.01 -0.29 -0.04 1.22 0.78 3dj4A1 LYS 371 H -0.07 0.43 0.16 -0.55 8.42 8.40 3dj4A1 LYS 371 HA -0.07 0.16 0.93 -0.75 4.32 4.58 3dj4A1 LYS 371 HB2 -0.03 0.14 0.14 -0.04 1.87 2.07 3dj4A1 LYS 371 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.63 3dj4A1 LYS 371 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 3dj4A1 LYS 371 HG3 -0.05 0.10 -0.31 -0.04 1.46 1.16 3dj4A1 LYS 371 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3dj4A1 LYS 371 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.50 3dj4A1 LYS 371 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 3dj4A1 LYS 371 HE3 -0.01 0.12 -0.07 -0.04 2.99 2.99 3dj4A1 VAL 372 H -0.07 0.64 0.10 -0.55 8.24 8.37 3dj4A1 VAL 372 HA -0.01 0.21 0.73 -0.75 4.13 4.31 3dj4A1 VAL 372 HB -0.05 -0.00 0.19 -0.04 2.12 2.22 3dj4A1 VAL 372 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3dj4A1 VAL 372 HG23 -0.07 -0.00 -0.21 -0.04 0.95 0.63 3dj4A1 PRO 373 HA -0.21 0.01 0.48 -0.51 4.44 4.21 3dj4A1 PRO 373 HB2 -0.82 0.02 0.02 -0.04 2.28 1.46 3dj4A1 PRO 373 HB3 -0.22 0.04 -0.01 -0.04 2.02 1.79 3dj4A1 PRO 373 HG2 -0.12 -0.00 -0.00 -0.04 2.03 1.87 3dj4A1 PRO 373 HG3 -0.07 0.04 -0.03 -0.04 2.03 1.93 3dj4A1 PRO 373 HD2 -0.01 0.43 0.09 -0.04 3.68 4.15 3dj4A1 PRO 373 HD3 -0.05 0.07 -0.29 -0.04 3.65 3.34 3dj4A1 HIS 374 H 0.01 0.22 -0.22 -0.55 8.41 7.88 3dj4A1 HIS 374 HA 0.07 0.38 1.09 -0.75 4.63 5.42 3dj4A1 HIS 374 HB2 0.07 -0.16 0.08 -0.04 3.26 3.21 3dj4A1 HIS 374 HB3 0.10 0.05 -0.04 -0.04 3.20 3.26 3dj4A1 HIS 374 HD2 0.06 0.08 0.01 -0.04 6.97 7.07 3dj4A1 HIS 374 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 3dj4A1 LEU 375 H 0.23 0.51 0.02 -0.55 8.37 8.59 3dj4A1 LEU 375 HA 0.24 0.31 0.48 -0.75 4.35 4.63 3dj4A1 LEU 375 HB2 0.16 -0.15 -0.29 -0.04 1.64 1.32 3dj4A1 LEU 375 HB3 0.12 0.01 0.23 -0.04 1.64 1.95 3dj4A1 LEU 375 HG 0.35 0.09 0.07 -0.04 1.64 2.10 3dj4A1 LEU 375 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 3dj4A1 LEU 375 HD23 0.05 0.01 0.07 -0.04 0.89 0.98 3dj4A1 THR 376 H 0.15 0.10 -0.10 -0.55 8.28 7.89 3dj4A1 THR 376 HA 0.17 0.32 1.18 -0.75 4.39 5.30 3dj4A1 THR 376 HB 0.21 0.13 0.03 -0.04 4.32 4.64 3dj4A1 THR 376 HG23 0.15 -0.03 -0.09 -0.04 1.22 1.21 3dj4A1 TYR 377 H 0.28 0.46 0.34 -0.55 8.29 8.82 3dj4A1 TYR 377 HA 0.10 0.23 1.06 -0.75 4.56 5.20 3dj4A1 TYR 377 HB2 0.10 0.00 0.07 -0.04 3.06 3.19 3dj4A1 TYR 377 HB3 0.11 -0.03 0.20 -0.04 2.98 3.23 3dj4A1 TYR 377 HD2 0.11 -0.03 -0.05 -0.04 7.15 7.13 3dj4A1 TYR 377 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 3dj4A1 VAL 378 H -0.39 0.74 0.27 -0.55 8.24 8.32 3dj4A1 VAL 378 HA -0.21 0.10 0.97 -0.75 4.13 4.23 3dj4A1 VAL 378 HB -0.33 -0.04 0.15 -0.04 2.12 1.85 3dj4A1 VAL 378 HG13 -0.82 -0.00 -0.19 -0.04 0.97 -0.08 3dj4A1 VAL 378 HG23 -0.16 0.02 -0.20 -0.04 0.95 0.57 3dj4A1 GLY 379 H -0.25 0.27 0.10 -0.55 8.43 8.01 3dj4A1 GLY 379 HA2 -0.25 0.26 0.95 -0.51 4.01 4.46 3dj4A1 GLY 379 HA3 -0.07 -0.00 0.27 -0.51 4.01 3.70 3dj4A1 ASP 380 H -0.08 0.45 0.11 -0.55 8.40 8.34 3dj4A1 ASP 380 HA -0.05 0.36 0.46 -0.75 4.63 4.64 3dj4A1 ASP 380 HB2 0.03 -0.01 -0.06 -0.04 2.71 2.64 3dj4A1 ASP 380 HB3 0.00 -0.00 0.20 -0.04 2.70 2.86 3dj4A1 ALA 381 H -0.17 0.17 0.01 -0.55 8.40 7.87 3dj4A1 ALA 381 HA -0.08 0.22 0.81 -0.75 4.34 4.53 3dj4A1 ALA 381 HB3 -0.40 -0.00 -0.16 -0.04 1.41 0.80 3dj4A1 ASP 382 H -0.10 0.86 0.38 -0.55 8.40 9.00 3dj4A1 ASP 382 HA -0.14 0.15 1.02 -0.75 4.63 4.91 3dj4A1 ASP 382 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.76 3dj4A1 ASP 382 HB3 -0.07 -0.04 0.05 -0.04 2.70 2.60 3dj4A1 ILE 383 H -0.13 0.64 0.34 -0.55 8.25 8.55 3dj4A1 ILE 383 HA -0.10 0.16 1.00 -0.75 4.18 4.49 3dj4A1 ILE 383 HB -0.17 -0.02 0.13 -0.04 1.89 1.79 3dj4A1 ILE 383 HG12 -0.24 0.01 -0.26 -0.04 1.49 0.97 3dj4A1 ILE 383 HG13 -0.32 -0.03 -0.43 -0.04 1.21 0.38 3dj4A1 ILE 383 HG23 -0.10 0.02 -0.16 -0.04 0.93 0.64 3dj4A1 ILE 383 HD13 -0.49 -0.01 -0.18 -0.04 0.88 0.17 3dj4A1 GLY 384 H -0.05 0.55 0.13 -0.55 8.43 8.51 3dj4A1 GLY 384 HA2 -0.05 0.03 0.31 -0.51 4.01 3.78 3dj4A1 GLY 384 HA3 -0.03 -0.08 0.18 -0.51 4.01 3.57 3dj4A1 GLU 385 H -0.04 0.08 0.17 -0.55 8.60 8.27 3dj4A1 GLU 385 HA -0.24 0.21 0.51 -0.75 4.29 4.02 3dj4A1 GLU 385 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 3dj4A1 GLU 385 HB3 -0.29 0.29 0.11 -0.04 1.99 2.05 3dj4A1 GLU 385 HG2 -0.10 -0.11 -0.04 -0.04 2.34 2.05 3dj4A1 GLU 385 HG3 -0.03 -0.07 0.10 -0.04 2.34 2.31 3dj4A1 TYR 386 H -0.61 0.46 -0.04 -0.55 8.29 7.55 3dj4A1 TYR 386 HA -0.13 0.34 0.17 -0.75 4.56 4.18 3dj4A1 TYR 386 HB2 -0.85 -0.01 -0.05 -0.04 3.06 2.10 3dj4A1 TYR 386 HB3 -0.25 0.03 0.20 -0.04 2.98 2.91 3dj4A1 TYR 386 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.94 3dj4A1 TYR 386 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 3dj4A1 SER 387 H -0.11 -0.00 -0.60 -0.55 8.46 7.20 3dj4A1 SER 387 HA -0.01 0.28 0.69 -0.75 4.49 4.69 3dj4A1 SER 387 HB2 -0.06 -0.00 -0.14 -0.04 3.95 3.70 3dj4A1 SER 387 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.86 3dj4A1 ASN 388 H -0.02 0.46 0.13 -0.55 8.53 8.56 3dj4A1 ASN 388 HA -0.02 0.23 0.89 -0.75 4.76 5.11 3dj4A1 ASN 388 HB2 -0.01 0.07 -0.18 -0.04 2.88 2.72 3dj4A1 ASN 388 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.80 3dj4A1 ASN 388 HD21 0.02 -0.06 -0.18 -0.04 7.03 6.78 3dj4A1 ASN 388 HD22 -0.02 -0.04 -0.20 -0.04 7.74 7.45 3dj4A1 ILE 389 H 0.01 0.74 0.29 -0.55 8.25 8.74 3dj4A1 ILE 389 HA 0.10 0.03 0.85 -0.75 4.18 4.41 3dj4A1 ILE 389 HB 0.07 -0.03 0.15 -0.04 1.89 2.04 3dj4A1 ILE 389 HG12 0.00 0.01 -0.19 -0.04 1.49 1.28 3dj4A1 ILE 389 HG13 0.02 -0.00 -0.14 -0.04 1.21 1.05 3dj4A1 ILE 389 HG23 0.28 0.03 -0.13 -0.04 0.93 1.07 3dj4A1 ILE 389 HD13 0.08 0.00 -0.21 -0.04 0.88 0.71 3dj4A1 GLY 390 H 0.09 0.21 0.02 -0.55 8.43 8.21 3dj4A1 GLY 390 HA2 0.07 -0.06 0.30 -0.51 4.01 3.81 3dj4A1 GLY 390 HA3 0.06 0.09 -0.02 -0.51 4.01 3.62 3dj4A1 ALA 391 H 0.12 0.02 0.14 -0.55 8.40 8.13 3dj4A1 ALA 391 HA 0.18 0.25 0.44 -0.75 4.34 4.45 3dj4A1 ALA 391 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55 3dj4A1 SER 392 H 0.13 0.45 0.10 -0.55 8.46 8.60 3dj4A1 SER 392 HA 0.09 0.44 0.50 -0.75 4.49 4.77 3dj4A1 SER 392 HB2 0.05 -0.03 0.00 -0.04 3.95 3.92 3dj4A1 SER 392 HB3 0.03 -0.05 -0.22 -0.04 3.93 3.65 3dj4A1 SER 393 H 0.13 0.15 0.06 -0.55 8.46 8.25 3dj4A1 SER 393 HA 0.03 0.15 0.81 -0.75 4.49 4.72 3dj4A1 SER 393 HB2 0.20 -0.04 -0.03 -0.04 3.95 4.05 3dj4A1 SER 393 HB3 0.19 0.03 0.08 -0.04 3.93 4.19 3dj4A1 VAL 394 H 0.03 0.51 0.32 -0.55 8.24 8.55 3dj4A1 VAL 394 HA 0.29 0.19 1.03 -0.75 4.13 4.89 3dj4A1 VAL 394 HB 0.08 -0.06 0.03 -0.04 2.12 2.13 3dj4A1 VAL 394 HG13 0.26 -0.01 -0.20 -0.04 0.97 0.97 3dj4A1 VAL 394 HG23 0.10 0.00 -0.20 -0.04 0.95 0.81 3dj4A1 PHE 395 H 0.50 0.70 0.29 -0.55 8.34 9.28 3dj4A1 PHE 395 HA 0.27 0.09 0.93 -0.75 4.62 5.16 3dj4A1 PHE 395 HB2 -0.07 -0.24 0.31 -0.04 3.15 3.11 3dj4A1 PHE 395 HB3 0.00 0.14 0.06 -0.04 3.06 3.23 3dj4A1 PHE 395 HD2 -0.08 0.12 0.01 -0.04 7.28 7.29 3dj4A1 PHE 395 HE2 -0.37 -0.00 -0.16 -0.04 7.38 6.81 3dj4A1 PHE 395 HZ -0.63 -0.02 -0.14 -0.04 7.32 6.48 3dj4A1 VAL 396 H 0.16 0.62 0.21 -0.55 8.24 8.69 3dj4A1 VAL 396 HA 0.19 0.08 0.54 -0.75 4.13 4.19 3dj4A1 VAL 396 HB 0.08 -0.03 0.22 -0.04 2.12 2.34 3dj4A1 VAL 396 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 3dj4A1 VAL 396 HG23 0.06 0.01 -0.13 -0.04 0.95 0.84 3dj4A1 ASN 397 H 0.18 0.17 0.08 -0.55 8.53 8.41 3dj4A1 ASN 397 HA 0.10 0.29 1.04 -0.75 4.76 5.43 3dj4A1 ASN 397 HB2 0.09 -0.04 0.07 -0.04 2.88 2.96 3dj4A1 ASN 397 HB3 0.07 0.05 0.08 -0.04 2.79 2.96 3dj4A1 ASN 397 HD21 0.14 0.56 -0.19 -0.04 7.03 7.50 3dj4A1 ASN 397 HD22 0.14 -0.06 -0.48 -0.04 7.74 7.30 3dj4A1 ARG 405 HA 0.02 0.07 0.37 -0.75 4.34 4.05 3dj4A1 ARG 405 HB2 0.00 -0.08 0.10 -0.04 1.90 1.88 3dj4A1 ARG 405 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 3dj4A1 ARG 405 HG2 -0.00 0.30 0.11 -0.04 1.67 2.04 3dj4A1 ARG 405 HG3 0.00 -0.08 0.06 -0.04 1.67 1.61 3dj4A1 ARG 405 HD2 -0.02 -0.07 -0.04 -0.04 3.22 3.05 3dj4A1 ARG 405 HD3 -0.03 -0.01 -0.17 -0.04 3.22 2.97 3dj4A1 THR 406 H 0.06 0.15 0.20 -0.55 8.28 8.14 3dj4A1 THR 406 HA 0.06 0.05 0.60 -0.75 4.39 4.35 3dj4A1 THR 406 HB 0.16 0.01 0.12 -0.04 4.32 4.56 3dj4A1 THR 406 HG23 0.14 0.01 -0.19 -0.04 1.22 1.14 3dj4A1 THR 407 H 0.04 0.58 0.46 -0.55 8.28 8.81 3dj4A1 THR 407 HA -0.03 0.26 1.05 -0.75 4.39 4.92 3dj4A1 THR 407 HB 0.01 -0.10 0.21 -0.04 4.32 4.41 3dj4A1 THR 407 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 3dj4A1 VAL 408 H -0.04 0.79 0.47 -0.55 8.24 8.91 3dj4A1 VAL 408 HA 0.01 0.14 1.04 -0.75 4.13 4.57 3dj4A1 VAL 408 HB -0.06 -0.03 0.11 -0.04 2.12 2.09 3dj4A1 VAL 408 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 3dj4A1 VAL 408 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.66 3dj4A1 GLY 409 H 0.03 0.40 0.11 -0.55 8.43 8.42 3dj4A1 GLY 409 HA2 0.02 0.09 0.23 -0.51 4.01 3.83 3dj4A1 GLY 409 HA3 0.04 -0.03 0.28 -0.51 4.01 3.78 3dj4A1 SER 410 H 0.07 0.13 0.25 -0.55 8.46 8.36 3dj4A1 SER 410 HA 0.00 0.15 0.74 -0.75 4.49 4.62 3dj4A1 SER 410 HB2 0.19 0.01 0.16 -0.04 3.95 4.26 3dj4A1 SER 410 HB3 0.09 0.23 0.15 -0.04 3.93 4.36 3dj4A1 HIS 411 H -0.07 0.41 -0.06 -0.55 8.41 8.15 3dj4A1 HIS 411 HA 0.08 0.39 0.18 -0.75 4.63 4.54 3dj4A1 HIS 411 HB2 0.07 0.05 0.11 -0.04 3.26 3.45 3dj4A1 HIS 411 HB3 0.08 0.03 0.20 -0.04 3.20 3.46 3dj4A1 HIS 411 HD2 0.07 -0.10 -0.24 -0.04 6.97 6.65 3dj4A1 HIS 411 HE1 -0.13 -0.01 -0.01 -0.04 7.75 7.56 3dj4A1 VAL 412 H 0.07 -0.01 -0.57 -0.55 8.24 7.18 3dj4A1 VAL 412 HA 0.11 0.28 0.58 -0.75 4.13 4.34 3dj4A1 VAL 412 HB 0.03 -0.05 -0.07 -0.04 2.12 1.98 3dj4A1 VAL 412 HG13 0.06 0.02 -0.26 -0.04 0.97 0.75 3dj4A1 VAL 412 HG23 0.07 -0.06 -0.20 -0.04 0.95 0.72 3dj4A1 ARG 413 H -0.11 0.66 0.23 -0.55 8.46 8.68 3dj4A1 ARG 413 HA -0.12 0.20 0.72 -0.75 4.34 4.39 3dj4A1 ARG 413 HB2 -1.38 -0.01 0.20 -0.04 1.90 0.66 3dj4A1 ARG 413 HB3 -0.45 -0.03 0.02 -0.04 1.80 1.29 3dj4A1 ARG 413 HG2 -0.11 0.04 0.06 -0.04 1.67 1.62 3dj4A1 ARG 413 HG3 -0.11 0.09 -0.28 -0.04 1.67 1.32 3dj4A1 ARG 413 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 3dj4A1 ARG 413 HD3 -0.17 -0.05 -0.02 -0.04 3.22 2.94 3dj4A1 THR 414 H -0.01 0.55 0.18 -0.55 8.28 8.45 3dj4A1 THR 414 HA 0.02 0.03 0.92 -0.75 4.39 4.61 3dj4A1 THR 414 HB 0.24 0.04 0.02 -0.04 4.32 4.58 3dj4A1 THR 414 HG23 0.19 0.00 -0.18 -0.04 1.22 1.19 3dj4A1 GLY 415 H 0.01 0.10 0.07 -0.55 8.43 8.06 3dj4A1 GLY 415 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.68 3dj4A1 GLY 415 HA3 -0.00 0.10 -0.17 -0.51 4.01 3.43 3dj4A1 SER 416 H 0.01 0.04 0.15 -0.55 8.46 8.11 3dj4A1 SER 416 HA 0.04 0.19 0.38 -0.75 4.49 4.35 3dj4A1 SER 416 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 3dj4A1 SER 416 HB3 0.02 0.09 0.04 -0.04 3.93 4.04 3dj4A1 ASP 417 H 0.02 0.71 0.09 -0.55 8.40 8.67 3dj4A1 ASP 417 HA -0.02 0.54 0.39 -0.75 4.63 4.79 3dj4A1 ASP 417 HB2 -0.01 -0.05 -0.13 -0.04 2.71 2.47 3dj4A1 ASP 417 HB3 -0.03 -0.14 0.12 -0.04 2.70 2.61 3dj4A1 THR 418 H -0.08 0.23 -0.17 -0.55 8.28 7.71 3dj4A1 THR 418 HA -0.25 0.35 1.03 -0.75 4.39 4.76 3dj4A1 THR 418 HB -0.43 -0.06 0.03 -0.04 4.32 3.81 3dj4A1 THR 418 HG23 -0.69 -0.01 -0.10 -0.04 1.22 0.37 3dj4A1 MET 419 H -0.31 0.55 0.35 -0.55 8.47 8.51 3dj4A1 MET 419 HA -0.22 0.21 0.99 -0.75 4.52 4.75 3dj4A1 MET 419 HB2 -0.14 -0.09 0.20 -0.04 2.15 2.08 3dj4A1 MET 419 HB3 -0.09 0.01 0.01 -0.04 2.03 1.91 3dj4A1 MET 419 HG2 -0.10 0.07 -0.13 -0.04 2.63 2.42 3dj4A1 MET 419 HG3 -0.06 -0.03 -0.04 -0.04 2.56 2.39 3dj4A1 MET 419 HE3 -0.04 0.05 -0.28 -0.04 2.10 1.79 3dj4A1 PHE 420 H -0.12 0.63 0.30 -0.55 8.34 8.60 3dj4A1 PHE 420 HA -0.12 0.21 0.84 -0.75 4.62 4.79 3dj4A1 PHE 420 HB2 -0.45 -0.09 0.23 -0.04 3.15 2.80 3dj4A1 PHE 420 HB3 -0.16 0.02 -0.05 -0.04 3.06 2.82 3dj4A1 PHE 420 HD2 -0.65 0.05 -0.17 -0.04 7.28 6.47 3dj4A1 PHE 420 HE2 -0.24 0.00 -0.14 -0.04 7.38 6.97 3dj4A1 PHE 420 HZ -0.10 -0.04 -0.11 -0.04 7.32 7.04 3dj4A1 VAL 421 H 0.01 0.57 0.12 -0.55 8.24 8.38 3dj4A1 VAL 421 HA 0.06 0.06 0.72 -0.75 4.13 4.22 3dj4A1 VAL 421 HB 0.02 0.03 0.20 -0.04 2.12 2.32 3dj4A1 VAL 421 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 3dj4A1 VAL 421 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 3dj4A1 ALA 422 H 0.11 0.48 0.31 -0.55 8.40 8.75 3dj4A1 ALA 422 HA 0.09 -0.16 0.44 -0.75 4.34 3.96 3dj4A1 ALA 422 HB3 0.09 -0.01 0.30 -0.04 1.41 1.74 3dj4A1 PRO 423 HA 0.06 -0.06 0.36 -0.51 4.44 4.30 3dj4A1 PRO 423 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 3dj4A1 PRO 423 HB3 0.03 0.18 0.05 -0.04 2.02 2.24 3dj4A1 PRO 423 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 3dj4A1 PRO 423 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 3dj4A1 PRO 423 HD2 0.03 0.11 0.48 -0.04 3.68 4.27 3dj4A1 PRO 423 HD3 0.03 0.05 -0.02 -0.04 3.65 3.67 3dj4A1 VAL 424 H 0.07 0.28 0.15 -0.55 8.24 8.19 3dj4A1 VAL 424 HA 0.05 0.06 0.58 -0.75 4.13 4.06 3dj4A1 VAL 424 HB 0.09 0.16 -0.60 -0.04 2.12 1.72 3dj4A1 VAL 424 HG13 0.16 -0.02 -0.31 -0.04 0.97 0.75 3dj4A1 VAL 424 HG23 0.06 0.03 -0.54 -0.04 0.95 0.46 3dj4A1 THR 425 H 0.05 0.14 0.12 -0.55 8.28 8.03 3dj4A1 THR 425 HA 0.04 0.38 0.99 -0.75 4.39 5.05 3dj4A1 THR 425 HB 0.03 -0.08 0.15 -0.04 4.32 4.39 3dj4A1 THR 425 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 3dj4A1 ILE 426 H 0.05 0.77 0.34 -0.55 8.25 8.86 3dj4A1 ILE 426 HA 0.07 0.12 1.03 -0.75 4.18 4.65 3dj4A1 ILE 426 HB 0.06 -0.13 0.22 -0.04 1.89 2.00 3dj4A1 ILE 426 HG12 0.09 0.02 -0.15 -0.04 1.49 1.41 3dj4A1 ILE 426 HG13 0.13 -0.01 -0.09 -0.04 1.21 1.20 3dj4A1 ILE 426 HG23 0.10 0.04 -0.12 -0.04 0.93 0.91 3dj4A1 ILE 426 HD13 0.19 0.01 -0.18 -0.04 0.88 0.86 3dj4A1 GLY 427 H 0.05 0.87 0.18 -0.55 8.43 9.00 3dj4A1 GLY 427 HA2 0.04 -0.03 0.37 -0.51 4.01 3.88 3dj4A1 GLY 427 HA3 0.05 0.07 0.28 -0.51 4.01 3.89 3dj4A1 ASP 428 H 0.05 0.10 0.22 -0.55 8.40 8.22 3dj4A1 ASP 428 HA 0.08 -0.03 0.51 -0.75 4.63 4.44 3dj4A1 ASP 428 HB2 0.05 -0.01 0.17 -0.04 2.71 2.88 3dj4A1 ASP 428 HB3 0.08 0.17 0.08 -0.04 2.70 2.99 3dj4A1 GLY 429 H 0.13 0.29 -0.04 -0.55 8.43 8.27 3dj4A1 GLY 429 HA2 0.17 0.25 0.20 -0.51 4.01 4.12 3dj4A1 GLY 429 HA3 0.09 0.00 0.30 -0.51 4.01 3.90 3dj4A1 ALA 430 H 0.11 0.32 -0.45 -0.55 8.40 7.83 3dj4A1 ALA 430 HA 0.14 0.08 0.55 -0.75 4.34 4.36 3dj4A1 ALA 430 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 3dj4A1 TYR 431 H 0.23 0.75 0.37 -0.55 8.29 9.09 3dj4A1 TYR 431 HA 0.06 0.38 0.96 -0.75 4.56 5.20 3dj4A1 TYR 431 HB2 0.03 -0.03 0.06 -0.04 3.06 3.08 3dj4A1 TYR 431 HB3 0.03 -0.05 0.00 -0.04 2.98 2.92 3dj4A1 TYR 431 HD2 0.04 -0.01 -0.35 -0.04 7.15 6.79 3dj4A1 TYR 431 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 3dj4A1 THR 432 H 0.07 0.48 0.37 -0.55 8.28 8.65 3dj4A1 THR 432 HA 0.06 0.19 0.91 -0.75 4.39 4.80 3dj4A1 THR 432 HB 0.06 -0.11 0.19 -0.04 4.32 4.42 3dj4A1 THR 432 HG23 -0.06 -0.06 -0.03 -0.04 1.22 1.03 3dj4A1 GLY 433 H 0.02 0.71 0.32 -0.55 8.43 8.94 3dj4A1 GLY 433 HA2 0.04 0.03 0.60 -0.51 4.01 4.18 3dj4A1 GLY 433 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 3dj4A1 ALA 434 H 0.01 0.06 0.17 -0.55 8.40 8.10 3dj4A1 ALA 434 HA -0.02 0.34 0.58 -0.75 4.34 4.48 3dj4A1 ALA 434 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.45 3dj4A1 GLY 435 H -0.04 0.60 0.10 -0.55 8.43 8.54 3dj4A1 GLY 435 HA2 -0.05 0.20 0.34 -0.51 4.01 3.99 3dj4A1 GLY 435 HA3 -0.04 -0.04 0.36 -0.51 4.01 3.78 3dj4A1 THR 436 H -0.09 0.24 -0.16 -0.55 8.28 7.72 3dj4A1 THR 436 HA -0.07 -0.01 0.73 -0.75 4.39 4.29 3dj4A1 THR 436 HB -0.14 -0.01 0.00 -0.04 4.32 4.14 3dj4A1 THR 436 HG23 -0.07 -0.02 -0.45 -0.04 1.22 0.64 3dj4A1 VAL 437 H -0.08 0.17 0.08 -0.55 8.24 7.86 3dj4A1 VAL 437 HA -0.15 0.15 0.91 -0.75 4.13 4.28 3dj4A1 VAL 437 HB -0.06 -0.02 0.18 -0.04 2.12 2.18 3dj4A1 VAL 437 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.79 3dj4A1 VAL 437 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 3dj4A1 VAL 438 H -0.23 0.70 0.18 -0.55 8.24 8.34 3dj4A1 VAL 438 HA -0.06 0.05 0.65 -0.75 4.13 4.03 3dj4A1 VAL 438 HB -0.17 0.02 0.14 -0.04 2.12 2.06 3dj4A1 VAL 438 HG13 0.07 0.00 -0.20 -0.04 0.97 0.80 3dj4A1 VAL 438 HG23 -0.16 -0.00 -0.13 -0.04 0.95 0.62 3dj4A1 ARG 439 H -0.01 0.11 0.20 -0.55 8.46 8.21 3dj4A1 ARG 439 HA 0.01 0.27 0.89 -0.75 4.34 4.75 3dj4A1 ARG 439 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 3dj4A1 ARG 439 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 3dj4A1 ARG 439 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 3dj4A1 ARG 439 HG3 -0.02 -0.04 -0.36 -0.04 1.67 1.21 3dj4A1 ARG 439 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 3dj4A1 ARG 439 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3dj4A1 GLU 440 H 0.02 0.08 0.14 -0.55 8.60 8.30 3dj4A1 GLU 440 HA 0.03 0.20 0.84 -0.75 4.29 4.60 3dj4A1 GLU 440 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3dj4A1 GLU 440 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 3dj4A1 GLU 440 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3dj4A1 GLU 440 HG3 0.01 0.00 -0.41 -0.04 2.34 1.90 3dj4A1 ASP 441 H 0.03 0.11 0.17 -0.55 8.40 8.16 3dj4A1 ASP 441 HA 0.05 0.04 0.45 -0.75 4.63 4.41 3dj4A1 ASP 441 HB2 0.03 -0.02 0.12 -0.04 2.71 2.79 3dj4A1 ASP 441 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 3dj4A1 VAL 442 H 0.06 0.57 0.40 -0.55 8.24 8.71 3dj4A1 VAL 442 HA 0.04 0.23 0.98 -0.75 4.13 4.63 3dj4A1 VAL 442 HB 0.08 -0.15 0.25 -0.04 2.12 2.26 3dj4A1 VAL 442 HG13 0.07 0.06 -0.06 -0.04 0.97 1.00 3dj4A1 VAL 442 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 3dj4A1 PRO 443 HA 0.03 0.06 0.54 -0.51 4.44 4.56 3dj4A1 PRO 443 HB2 0.02 0.03 -0.05 -0.04 2.28 2.25 3dj4A1 PRO 443 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3dj4A1 PRO 443 HG2 0.02 0.04 0.05 -0.04 2.03 2.09 3dj4A1 PRO 443 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 3dj4A1 PRO 443 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 3dj4A1 PRO 443 HD3 0.03 0.28 -0.00 -0.04 3.65 3.91 3dj4A1 PRO 444 HA 0.05 0.09 0.29 -0.51 4.44 4.36 3dj4A1 PRO 444 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 3dj4A1 PRO 444 HB3 0.04 0.12 0.09 -0.04 2.02 2.23 3dj4A1 PRO 444 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 3dj4A1 PRO 444 HG3 0.03 -0.11 0.17 -0.04 2.03 2.09 3dj4A1 PRO 444 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 3dj4A1 PRO 444 HD3 0.03 0.11 0.26 -0.04 3.65 4.01 3dj4A1 GLY 445 H 0.07 0.19 -0.18 -0.55 8.43 7.95 3dj4A1 GLY 445 HA2 0.04 0.21 0.15 -0.51 4.01 3.90 3dj4A1 GLY 445 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 3dj4A1 ALA 446 H 0.04 0.37 -0.50 -0.55 8.40 7.77 3dj4A1 ALA 446 HA 0.01 0.10 0.77 -0.75 4.34 4.47 3dj4A1 ALA 446 HB3 0.03 0.01 -0.00 -0.04 1.41 1.41 3dj4A1 LEU 447 H 0.01 0.14 0.13 -0.55 8.37 8.11 3dj4A1 LEU 447 HA 0.09 0.30 0.82 -0.75 4.35 4.81 3dj4A1 LEU 447 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 3dj4A1 LEU 447 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 3dj4A1 LEU 447 HG 0.04 -0.02 -0.40 -0.04 1.64 1.22 3dj4A1 LEU 447 HD13 0.12 0.01 -0.27 -0.04 0.93 0.76 3dj4A1 LEU 447 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3dj4A1 ALA 448 H 0.07 0.56 0.23 -0.55 8.40 8.71 3dj4A1 ALA 448 HA 0.02 0.14 0.89 -0.75 4.34 4.63 3dj4A1 ALA 448 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3dj4A1 VAL 449 H 0.00 0.30 0.21 -0.55 8.24 8.20 3dj4A1 VAL 449 HA -0.01 0.07 0.74 -0.75 4.13 4.18 3dj4A1 VAL 449 HB -0.00 0.05 0.02 -0.04 2.12 2.15 3dj4A1 VAL 449 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 3dj4A1 VAL 449 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 3dj4A1 SER 450 H -0.02 -0.01 0.16 -0.55 8.46 8.05 3dj4A1 SER 450 HA -0.02 0.13 0.44 -0.75 4.49 4.29 3dj4A1 SER 450 HB2 -0.03 0.00 0.17 -0.04 3.95 4.06 3dj4A1 SER 450 HB3 -0.03 0.13 0.06 -0.04 3.93 4.05 3dj4A1 ALA 451 H -0.03 -0.01 0.14 -0.55 8.40 7.95 3dj4A1 ALA 451 HA -0.03 -0.01 0.47 -0.75 4.34 4.02 3dj4A1 ALA 451 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 3dj4A1 GLY 452 H -0.02 0.03 0.19 -0.55 8.43 8.08 3dj4A1 GLY 452 HA2 -0.01 0.13 0.65 -0.51 4.01 4.26 3dj4A1 GLY 452 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.83 3dj4A1 PRO 453 HA -0.01 0.06 0.36 -0.51 4.44 4.33 3dj4A1 PRO 453 HB2 -0.01 0.09 0.00 -0.04 2.28 2.32 3dj4A1 PRO 453 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 3dj4A1 PRO 453 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 3dj4A1 PRO 453 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3dj4A1 PRO 453 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 3dj4A1 PRO 453 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 3dj4A1 GLN 454 H -0.01 0.08 0.13 -0.55 8.47 8.13 3dj4A1 GLN 454 HA -0.03 0.09 0.54 -0.75 4.36 4.21 3dj4A1 GLN 454 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 3dj4A1 GLN 454 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 3dj4A1 GLN 454 HG2 -0.02 -0.04 -0.32 -0.04 2.40 1.97 3dj4A1 GLN 454 HG3 -0.03 0.03 -0.01 -0.04 2.39 2.34 3dj4A1 GLN 454 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 3dj4A1 GLN 454 HE22 -0.02 -0.03 -0.12 -0.04 7.69 7.47 3dj4A1 ARG 455 H -0.03 0.23 0.17 -0.55 8.46 8.28 3dj4A1 ARG 455 HA -0.02 0.14 0.79 -0.75 4.34 4.50 3dj4A1 ARG 455 HB2 -0.02 0.07 -0.05 -0.04 1.90 1.86 3dj4A1 ARG 455 HB3 -0.03 0.01 0.10 -0.04 1.80 1.84 3dj4A1 ARG 455 HG2 -0.02 -0.06 -0.32 -0.04 1.67 1.23 3dj4A1 ARG 455 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.60 3dj4A1 ARG 455 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.12 3dj4A1 ARG 455 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3dj4A1 ASN 456 H -0.01 0.20 0.07 -0.55 8.53 8.24 3dj4A1 ASN 456 HA -0.03 0.12 0.71 -0.75 4.76 4.81 3dj4A1 ASN 456 HB2 -0.00 0.01 0.12 -0.04 2.88 2.97 3dj4A1 ASN 456 HB3 0.00 -0.02 -0.08 -0.04 2.79 2.64 3dj4A1 ASN 456 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.97 3dj4A1 ASN 456 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 3dj4A1 ILE 457 H -0.02 0.21 0.08 -0.55 8.25 7.96 3dj4A1 ILE 457 HA 0.05 0.15 0.76 -0.75 4.18 4.38 3dj4A1 ILE 457 HB 0.01 -0.05 0.17 -0.04 1.89 1.98 3dj4A1 ILE 457 HG12 0.02 0.04 -0.13 -0.04 1.49 1.38 3dj4A1 ILE 457 HG13 -0.04 -0.01 -0.24 -0.04 1.21 0.88 3dj4A1 ILE 457 HG23 0.22 0.02 -0.08 -0.04 0.93 1.06 3dj4A1 ILE 457 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.75 3dj4A1 GLU 458 H 0.06 0.21 0.08 -0.55 8.60 8.40 3dj4A1 GLU 458 HA 0.07 -0.00 0.34 -0.75 4.29 3.95 3dj4A1 GLU 458 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 3dj4A1 GLU 458 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 3dj4A1 GLU 458 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 3dj4A1 GLU 458 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.23 3dj4A1 ASN 459 H 0.08 0.15 0.21 -0.55 8.53 8.42 3dj4A1 ASN 459 HA 0.07 0.01 0.35 -0.75 4.76 4.43 3dj4A1 ASN 459 HB2 0.04 0.21 -0.10 -0.04 2.88 2.99 3dj4A1 ASN 459 HB3 0.02 -0.02 0.18 -0.04 2.79 2.92 3dj4A1 ASN 459 HD21 0.02 0.03 -0.05 -0.04 7.03 6.98 3dj4A1 ASN 459 HD22 0.02 0.07 -0.16 -0.04 7.74 7.62 3dj4A1 TRP 460 H 0.28 0.27 -0.33 -0.55 7.97 7.65 3dj4A1 TRP 460 HA -0.00 0.11 0.35 -0.75 4.62 4.33 3dj4A1 TRP 460 HB2 -0.00 0.16 0.03 -0.04 3.23 3.37 3dj4A1 TRP 460 HB3 -0.00 -0.07 0.11 -0.04 3.23 3.22 3dj4A1 TRP 460 HD1 -0.00 0.01 -0.02 -0.04 7.22 7.17 3dj4A1 TRP 460 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.15 3dj4A1 TRP 460 HE3 -0.00 -0.06 -0.24 -0.04 7.59 7.24 3dj4A1 TRP 460 HZ2 -0.00 0.03 -0.04 -0.04 7.44 7.38 3dj4A1 TRP 460 HZ3 -0.00 0.02 -0.10 -0.04 7.13 7.00 3dj4A1 TRP 460 HH2 -0.00 0.04 -0.08 -0.04 7.19 7.11 3dj4A1 VAL 461 H 0.35 0.08 -0.13 -0.55 8.24 7.99 3dj4A1 VAL 461 HA 0.01 0.05 0.29 -0.75 4.13 3.74 3dj4A1 VAL 461 HB 0.14 -0.02 -0.04 -0.04 2.12 2.16 3dj4A1 VAL 461 HG13 0.09 0.03 -0.21 -0.04 0.97 0.84 3dj4A1 VAL 461 HG23 0.39 0.01 -0.02 -0.04 0.95 1.29 3dj4A1 GLN 462 H 0.02 0.02 -0.30 -0.55 8.47 7.67 3dj4A1 GLN 462 HA -0.03 0.05 0.28 -0.75 4.36 3.90 3dj4A1 GLN 462 HB2 -0.04 0.08 0.02 -0.04 2.15 2.18 3dj4A1 GLN 462 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 3dj4A1 GLN 462 HG2 0.02 -0.16 0.05 -0.04 2.40 2.27 3dj4A1 GLN 462 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 3dj4A1 GLN 462 HE21 0.00 0.10 -0.02 -0.04 6.97 7.02 3dj4A1 GLN 462 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 3dj4A1 ARG 463 H -0.13 0.33 -0.20 -0.55 8.46 7.90 3dj4A1 ARG 463 HA -0.14 0.04 0.41 -0.75 4.34 3.89 3dj4A1 ARG 463 HB2 -0.30 0.09 0.12 -0.04 1.90 1.77 3dj4A1 ARG 463 HB3 -0.19 -0.05 -0.03 -0.04 1.80 1.49 3dj4A1 ARG 463 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.50 3dj4A1 ARG 463 HG3 -0.08 0.13 0.07 -0.04 1.67 1.75 3dj4A1 ARG 463 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.06 3dj4A1 ARG 463 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 3dj4A1 LYS 464 H -0.61 0.54 0.02 -0.55 8.42 7.81 3dj4A1 LYS 464 HA -0.38 0.19 0.80 -0.75 4.32 4.18 3dj4A1 LYS 464 HB2 -2.22 0.03 0.02 -0.04 1.87 -0.34 3dj4A1 LYS 464 HB3 -0.92 -0.04 0.04 -0.04 1.79 0.83 3dj4A1 LYS 464 HG2 -0.39 0.06 -0.14 -0.04 1.46 0.95 3dj4A1 LYS 464 HG3 -0.70 -0.03 -0.05 -0.04 1.46 0.63 3dj4A1 LYS 464 HD2 -0.10 -0.02 0.00 -0.04 1.69 1.54 3dj4A1 LYS 464 HD3 -0.13 0.01 0.02 -0.04 1.68 1.53 3dj4A1 LYS 464 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3dj4A1 LYS 464 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3dj4A1 ARG 465 H -0.31 0.43 -0.15 -0.55 8.46 7.88 3dj4A1 ARG 465 HA -0.10 0.15 0.74 -0.75 4.34 4.38 3dj4A1 ARG 465 HB2 -0.00 -0.04 0.22 -0.04 1.90 2.03 3dj4A1 ARG 465 HB3 0.01 0.02 0.17 -0.04 1.80 1.96 3dj4A1 ARG 465 HG2 -0.10 -0.09 -0.31 -0.04 1.67 1.13 3dj4A1 ARG 465 HG3 0.21 -0.06 -0.02 -0.04 1.67 1.75 3dj4A1 ARG 465 HD2 0.03 -0.02 0.07 -0.04 3.22 3.25 3dj4A1 ARG 465 HD3 -0.04 0.33 0.03 -0.04 3.22 3.49 3dj4A1 PRO 466 HA -0.05 0.17 0.68 -0.51 4.44 4.73 3dj4A1 PRO 466 HB2 -0.04 -0.08 0.21 -0.04 2.28 2.32 3dj4A1 PRO 466 HB3 -0.06 0.15 0.14 -0.04 2.02 2.20 3dj4A1 PRO 466 HG2 -0.06 -0.06 0.04 -0.04 2.03 1.92 3dj4A1 PRO 466 HG3 -0.08 0.11 0.02 -0.04 2.03 2.04 3dj4A1 PRO 466 HD2 -0.07 0.04 -0.02 -0.04 3.68 3.58 3dj4A1 PRO 466 HD3 -0.13 0.17 -0.42 -0.04 3.65 3.23 3dj4A1 GLY 467 H -0.02 0.62 -0.27 -0.55 8.43 8.21 3dj4A1 GLY 467 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 3dj4A1 GLY 467 HA3 -0.01 0.02 0.24 -0.51 4.01 3.76 3dj4A1 SER 468 H 0.00 0.17 0.15 -0.55 8.46 8.23 3dj4A1 SER 468 HA 0.01 0.06 0.35 -0.75 4.49 4.15 3dj4A1 SER 468 HB2 0.02 0.52 0.58 -0.04 3.95 5.03 3dj4A1 SER 468 HB3 0.02 0.04 0.36 -0.04 3.93 4.31 3dj4A1 PRO 469 HA 0.02 0.08 0.18 -0.51 4.44 4.22 3dj4A1 PRO 469 HB2 0.06 -0.02 -0.13 -0.04 2.28 2.15 3dj4A1 PRO 469 HB3 0.04 0.02 0.07 -0.04 2.02 2.10 3dj4A1 PRO 469 HG2 0.06 0.09 -0.00 -0.04 2.03 2.13 3dj4A1 PRO 469 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 3dj4A1 PRO 469 HD2 0.03 0.30 0.43 -0.04 3.68 4.39 3dj4A1 PRO 469 HD3 0.03 0.09 0.21 -0.04 3.65 3.94 3dj4A1 ALA 470 H 0.02 0.16 -1.05 -0.55 8.40 6.98 3dj4A1 ALA 470 HA 0.02 -0.08 0.30 -0.75 4.34 3.83 3dj4A1 ALA 470 HB3 -0.01 0.08 -0.11 -0.04 1.41 1.33 3dj4A1 ALA 471 H 0.01 0.55 -0.07 -0.55 8.40 8.35 3dj4A1 ALA 471 HA 0.01 -0.16 0.66 -0.75 4.34 4.09 3dj4A1 ALA 471 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3dj4A1 GLN 472 H 0.01 0.12 -0.08 -0.55 8.47 7.98 3dj4A1 GLN 472 HA 0.01 -0.10 0.45 -0.75 4.36 3.97 3dj4A1 GLN 472 HB2 0.01 0.00 0.17 -0.04 2.15 2.29 3dj4A1 GLN 472 HB3 0.01 0.46 0.06 -0.04 2.02 2.51 3dj4A1 GLN 472 HG2 0.01 0.04 -0.04 -0.04 2.40 2.36 3dj4A1 GLN 472 HG3 0.01 -0.09 -0.36 -0.04 2.39 1.91 3dj4A1 GLN 472 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3dj4A1 GLN 472 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 3dj4A1 ALA 473 H 0.02 0.52 -0.04 -0.55 8.40 8.35 3dj4A1 ALA 473 HA 0.02 0.09 0.56 -0.75 4.34 4.25 3dj4A1 ALA 473 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3dj4A1 SER 474 H 0.01 -0.13 0.14 -0.55 8.46 7.93 3dj4A1 SER 474 HA 0.01 0.21 0.55 -0.75 4.49 4.51 3dj4A1 SER 474 HB2 0.01 0.02 0.27 -0.04 3.95 4.20 3dj4A1 SER 474 HB3 0.00 0.01 0.10 -0.04 3.93 4.00