============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 8 1.000 20.617 72.559 13.016 -99.200 -91.000 PHE 20 1.000 35.996 61.492 -8.527 -99.200 -91.000 TYR 34 0.840 39.858 59.164 -12.747 -99.200 -91.000 TYR 36 0.840 29.549 53.821 -12.273 -99.200 -91.000 PHE 38 1.000 30.901 58.587 -10.948 -99.200 -91.000 PHE 72 1.000 25.340 56.378 0.014 -99.200 -91.000 TYR 112 0.840 39.250 47.716 -12.499 -99.200 -91.000 HIS 118 0.900 22.636 39.705 -0.312 -99.200 -91.000 TYR 135 0.840 31.270 33.693 -0.326 -99.200 -91.000 HIS 138 0.900 34.613 42.322 1.491 -99.200 -91.000 PHE 148 1.000 14.691 44.337 14.087 -99.200 -91.000 PHE 177 1.000 11.039 53.750 5.630 -99.200 -91.000 TYR 182 0.840 16.749 53.033 19.252 -99.200 -91.000 TYR 185 0.840 22.249 54.007 16.833 -99.200 -91.000 TYR 187 0.840 19.392 43.435 17.877 -99.200 -91.000 HIS 203 0.900 15.717 74.120 12.351 -99.200 -91.000 PHE 212 1.000 20.268 59.960 14.540 -99.200 -91.000 PHE 234 1.000 7.588 75.129 -18.355 -99.200 -91.000 PHE 235 1.000 0.419 77.388 -13.276 -99.200 -91.000 TRP 243 1.040 -11.786 69.333 -18.346 -99.200 -91.000 TRP6 243 1.020 -11.867 71.691 -18.448 -99.200 -91.000 PHE 245 1.000 -6.944 59.536 -20.561 -99.200 -91.000 TYR 252 0.840 2.477 58.205 -25.352 -99.200 -91.000 PHE 263 1.000 6.924 60.603 -9.445 -99.200 -91.000 TRP 272 1.040 -9.144 55.390 -13.517 -99.200 -91.000 TRP6 272 1.020 -8.289 57.576 -13.799 -99.200 -91.000 PHE 282 1.000 -2.192 58.210 -25.902 -99.200 -91.000 HIS 288 0.900 0.718 49.325 -7.463 -99.200 -91.000 PHE 303 1.000 11.259 54.678 -17.013 -99.200 -91.000 TRP 317 1.040 10.353 54.482 -10.465 -99.200 -91.000 TRP6 317 1.020 11.964 55.733 -11.643 -99.200 -91.000 TYR 332 0.840 -3.340 62.392 -14.179 -99.200 -91.000 TYR 341 0.840 7.712 70.785 -7.217 -99.200 -91.000 HIS 343 0.900 14.035 63.876 -2.364 -99.200 -91.000 TYR 351 0.840 27.415 64.709 -12.665 -99.200 -91.000 PHE 360 1.000 -1.099 67.091 -16.205 -99.200 -91.000 TYR 375 0.840 10.435 75.687 2.137 -99.200 -91.000 TYR 376 0.840 11.766 73.731 -2.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0sA1 GLU 21 HA 0.03 -0.23 -0.32 -0.75 4.29 3.01 2j0sA1 ASP 22 H -0.00 0.06 0.05 -0.55 8.40 7.96 2j0sA1 ASP 22 HA -0.01 -0.08 0.28 -0.75 4.63 4.07 2j0sA1 MET 23 H 0.02 -0.19 0.00 -0.55 8.47 7.75 2j0sA1 MET 23 HA 0.01 0.10 0.46 -0.75 4.52 4.34 2j0sA1 MET 23 HB2 0.04 0.08 -0.34 -0.04 2.15 1.89 2j0sA1 MET 23 HB3 0.08 0.01 -0.07 -0.04 2.03 2.00 2j0sA1 MET 23 HG2 0.01 0.14 0.33 -0.04 2.63 3.07 2j0sA1 MET 23 HG3 0.02 0.04 0.10 -0.04 2.56 2.68 2j0sA1 MET 23 HE3 0.05 -0.03 0.09 -0.04 2.10 2.17 2j0sA1 THR 24 H 0.07 0.18 -0.18 -0.55 8.28 7.81 2j0sA1 THR 24 HA 0.24 0.13 0.53 -0.75 4.39 4.54 2j0sA1 THR 24 HB 0.03 -0.01 0.05 -0.04 4.32 4.34 2j0sA1 THR 24 HG23 0.06 0.01 -0.03 -0.04 1.22 1.21 2j0sA1 LYS 25 H 0.04 -0.32 -0.27 -0.55 8.42 7.32 2j0sA1 LYS 25 HA -0.08 0.29 0.80 -0.75 4.32 4.58 2j0sA1 LYS 25 HB2 -0.01 -0.13 0.03 -0.04 1.87 1.71 2j0sA1 LYS 25 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 2j0sA1 LYS 25 HG2 -0.04 0.11 -0.08 -0.04 1.46 1.41 2j0sA1 LYS 25 HG3 -0.02 -0.04 -0.20 -0.04 1.46 1.17 2j0sA1 LYS 25 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2j0sA1 LYS 25 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2j0sA1 LYS 25 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 2j0sA1 LYS 25 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2j0sA1 VAL 26 H 0.06 -0.03 -0.26 -0.55 8.24 7.45 2j0sA1 VAL 26 HA -0.12 0.04 0.38 -0.75 4.13 3.67 2j0sA1 VAL 26 HB -0.42 0.14 0.06 -0.04 2.12 1.86 2j0sA1 VAL 26 HG13 -0.83 -0.01 -0.31 -0.04 0.97 -0.22 2j0sA1 VAL 26 HG23 -0.13 -0.05 -0.01 -0.04 0.95 0.71 2j0sA1 GLU 27 H -0.12 0.15 0.12 -0.55 8.60 8.20 2j0sA1 GLU 27 HA 0.02 0.12 0.77 -0.75 4.29 4.45 2j0sA1 GLU 27 HB2 -0.05 -0.02 0.18 -0.04 2.09 2.16 2j0sA1 GLU 27 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 2j0sA1 GLU 27 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2j0sA1 GLU 27 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2j0sA1 PHE 28 H 0.09 0.23 -0.04 -0.55 8.34 8.06 2j0sA1 PHE 28 HA -0.01 0.10 0.54 -0.75 4.62 4.50 2j0sA1 PHE 28 HB2 -0.02 -0.04 0.02 -0.04 3.15 3.08 2j0sA1 PHE 28 HB3 -0.03 0.02 -0.09 -0.04 3.06 2.92 2j0sA1 PHE 28 HD2 -0.18 0.00 -0.04 -0.04 7.28 7.02 2j0sA1 PHE 28 HE2 -0.45 0.05 -0.08 -0.04 7.38 6.85 2j0sA1 PHE 28 HZ -0.15 0.04 -0.18 -0.04 7.32 7.00 2j0sA1 GLU 29 H 0.13 0.25 0.14 -0.55 8.60 8.58 2j0sA1 GLU 29 HA 0.07 0.00 0.73 -0.75 4.29 4.33 2j0sA1 GLU 29 HB2 0.03 0.02 -0.05 -0.04 2.09 2.05 2j0sA1 GLU 29 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 2j0sA1 GLU 29 HG2 0.02 0.00 -0.16 -0.04 2.34 2.16 2j0sA1 GLU 29 HG3 0.02 0.06 -0.57 -0.04 2.34 1.82 2j0sA1 THR 30 H 0.04 0.13 0.09 -0.55 8.28 7.99 2j0sA1 THR 30 HA 0.03 0.00 0.52 -0.75 4.39 4.19 2j0sA1 THR 30 HB 0.02 0.00 0.19 -0.04 4.32 4.49 2j0sA1 THR 30 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 2j0sA1 SER 31 H 0.02 0.67 0.40 -0.55 8.46 9.01 2j0sA1 SER 31 HA 0.02 0.07 0.37 -0.75 4.49 4.19 2j0sA1 SER 31 HB2 0.02 0.03 0.18 -0.04 3.95 4.13 2j0sA1 SER 31 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 2j0sA1 GLU 32 H 0.01 0.13 0.21 -0.55 8.60 8.40 2j0sA1 GLU 32 HA 0.01 0.13 0.37 -0.75 4.29 4.05 2j0sA1 GLU 32 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 2j0sA1 GLU 32 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 2j0sA1 GLU 32 HG2 0.01 -0.02 0.11 -0.04 2.34 2.39 2j0sA1 GLU 32 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 2j0sA1 GLU 33 H 0.01 -0.01 -0.17 -0.55 8.60 7.88 2j0sA1 GLU 33 HA 0.01 0.19 0.56 -0.75 4.29 4.30 2j0sA1 GLU 33 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2j0sA1 GLU 33 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2j0sA1 GLU 33 HG2 0.01 -0.00 -0.20 -0.04 2.34 2.10 2j0sA1 GLU 33 HG3 0.01 0.06 -0.04 -0.04 2.34 2.32 2j0sA1 VAL 34 H 0.01 0.27 -0.49 -0.55 8.24 7.48 2j0sA1 VAL 34 HA 0.01 0.06 0.59 -0.75 4.13 4.03 2j0sA1 VAL 34 HB 0.01 0.13 0.08 -0.04 2.12 2.30 2j0sA1 VAL 34 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 2j0sA1 VAL 34 HG23 0.02 -0.04 -0.01 -0.04 0.95 0.88 2j0sA1 ASP 35 H 0.01 0.22 0.22 -0.55 8.40 8.30 2j0sA1 ASP 35 HA 0.00 0.15 0.67 -0.75 4.63 4.70 2j0sA1 ASP 35 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 2j0sA1 ASP 35 HB3 0.01 0.09 -0.17 -0.04 2.70 2.58 2j0sA1 VAL 36 H -0.00 0.15 0.12 -0.55 8.24 7.96 2j0sA1 VAL 36 HA -0.01 0.24 0.64 -0.75 4.13 4.24 2j0sA1 VAL 36 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 2j0sA1 VAL 36 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 2j0sA1 VAL 36 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 2j0sA1 THR 37 H -0.01 0.80 0.30 -0.55 8.28 8.82 2j0sA1 THR 37 HA -0.01 0.16 0.85 -0.75 4.39 4.63 2j0sA1 THR 37 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2j0sA1 THR 37 HG23 0.00 0.00 -0.22 -0.04 1.22 0.96 2j0sA1 PRO 38 HA -0.06 0.08 0.19 -0.51 4.44 4.14 2j0sA1 PRO 38 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 2j0sA1 PRO 38 HB3 -0.02 0.03 0.05 -0.04 2.02 2.03 2j0sA1 PRO 38 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 2j0sA1 PRO 38 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2j0sA1 PRO 38 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 2j0sA1 PRO 38 HD3 -0.01 0.30 0.16 -0.04 3.65 4.05 2j0sA1 THR 39 H -0.04 0.17 -0.15 -0.55 8.28 7.71 2j0sA1 THR 39 HA -0.13 0.26 0.94 -0.75 4.39 4.70 2j0sA1 THR 39 HB 0.09 -0.05 0.09 -0.04 4.32 4.40 2j0sA1 THR 39 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 2j0sA1 PHE 40 H -0.11 0.25 0.10 -0.55 8.34 8.03 2j0sA1 PHE 40 HA -0.00 0.11 0.41 -0.75 4.62 4.39 2j0sA1 PHE 40 HB2 -0.12 0.05 0.04 -0.04 3.15 3.08 2j0sA1 PHE 40 HB3 -0.13 0.01 -0.03 -0.04 3.06 2.87 2j0sA1 PHE 40 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.11 2j0sA1 PHE 40 HE2 0.08 -0.04 -0.31 -0.04 7.38 7.07 2j0sA1 PHE 40 HZ 0.03 -0.03 -0.17 -0.04 7.32 7.11 2j0sA1 ASP 41 H 0.19 0.09 -0.25 -0.55 8.40 7.88 2j0sA1 ASP 41 HA 0.12 0.09 0.23 -0.75 4.63 4.31 2j0sA1 ASP 41 HB2 0.11 0.00 -0.02 -0.04 2.71 2.76 2j0sA1 ASP 41 HB3 0.10 0.06 0.01 -0.04 2.70 2.82 2j0sA1 THR 42 H 0.06 0.17 -0.36 -0.55 8.28 7.60 2j0sA1 THR 42 HA 0.04 0.18 0.76 -0.75 4.39 4.61 2j0sA1 THR 42 HB 0.02 0.05 0.16 -0.04 4.32 4.52 2j0sA1 THR 42 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 2j0sA1 MET 43 H 0.07 0.35 -0.44 -0.55 8.47 7.90 2j0sA1 MET 43 HA 0.03 0.17 0.62 -0.75 4.52 4.59 2j0sA1 MET 43 HB2 0.09 0.13 0.02 -0.04 2.15 2.36 2j0sA1 MET 43 HB3 0.06 -0.04 0.01 -0.04 2.03 2.03 2j0sA1 MET 43 HG2 0.04 -0.00 -0.06 -0.04 2.63 2.56 2j0sA1 MET 43 HG3 0.04 0.13 -0.09 -0.04 2.56 2.61 2j0sA1 MET 43 HE3 -0.05 -0.00 -0.25 -0.04 2.10 1.75 2j0sA1 GLY 44 H 0.04 0.15 -0.38 -0.55 8.43 7.69 2j0sA1 GLY 44 HA2 0.03 0.04 0.23 -0.51 4.01 3.79 2j0sA1 GLY 44 HA3 0.02 0.11 0.35 -0.51 4.01 3.98 2j0sA1 LEU 45 H 0.04 0.06 -0.14 -0.55 8.37 7.78 2j0sA1 LEU 45 HA 0.01 0.00 0.64 -0.75 4.35 4.25 2j0sA1 LEU 45 HB2 0.02 0.00 -0.03 -0.04 1.64 1.59 2j0sA1 LEU 45 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.54 2j0sA1 LEU 45 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 2j0sA1 LEU 45 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 2j0sA1 LEU 45 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 2j0sA1 ARG 46 H -0.00 0.22 0.16 -0.55 8.46 8.28 2j0sA1 ARG 46 HA -0.00 0.14 0.49 -0.75 4.34 4.21 2j0sA1 ARG 46 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.97 2j0sA1 ARG 46 HB3 -0.01 0.21 0.18 -0.04 1.80 2.14 2j0sA1 ARG 46 HG2 -0.02 0.11 0.11 -0.04 1.67 1.82 2j0sA1 ARG 46 HG3 -0.02 -0.49 -0.05 -0.04 1.67 1.07 2j0sA1 ARG 46 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2j0sA1 ARG 46 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 2j0sA1 GLU 47 H -0.01 0.21 0.18 -0.55 8.60 8.45 2j0sA1 GLU 47 HA -0.01 0.09 0.21 -0.75 4.29 3.83 2j0sA1 GLU 47 HB2 -0.02 0.04 0.04 -0.04 2.09 2.10 2j0sA1 GLU 47 HB3 -0.00 0.07 0.12 -0.04 1.99 2.14 2j0sA1 GLU 47 HG2 -0.01 0.02 0.13 -0.04 2.34 2.44 2j0sA1 GLU 47 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 2j0sA1 ASP 48 H -0.02 0.10 -0.23 -0.55 8.40 7.71 2j0sA1 ASP 48 HA -0.05 0.12 0.44 -0.75 4.63 4.39 2j0sA1 ASP 48 HB2 0.03 0.02 -0.27 -0.04 2.71 2.44 2j0sA1 ASP 48 HB3 0.03 0.13 0.00 -0.04 2.70 2.82 2j0sA1 LEU 49 H -0.03 0.18 -0.28 -0.55 8.37 7.69 2j0sA1 LEU 49 HA -0.05 0.17 0.46 -0.75 4.35 4.18 2j0sA1 LEU 49 HB2 -0.04 0.03 0.00 -0.04 1.64 1.59 2j0sA1 LEU 49 HB3 -0.05 0.09 0.06 -0.04 1.64 1.70 2j0sA1 LEU 49 HG -0.10 -0.05 -0.21 -0.04 1.64 1.24 2j0sA1 LEU 49 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.76 2j0sA1 LEU 49 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.77 2j0sA1 LEU 50 H -0.06 0.51 -0.15 -0.55 8.37 8.13 2j0sA1 LEU 50 HA -0.21 -0.01 0.37 -0.75 4.35 3.74 2j0sA1 LEU 50 HB2 -0.02 0.08 -0.08 -0.04 1.64 1.58 2j0sA1 LEU 50 HB3 0.00 0.11 0.01 -0.04 1.64 1.72 2j0sA1 LEU 50 HG 0.12 0.01 -0.11 -0.04 1.64 1.61 2j0sA1 LEU 50 HD13 -0.06 -0.03 -0.18 -0.04 0.93 0.61 2j0sA1 LEU 50 HD23 0.09 0.01 -0.07 -0.04 0.89 0.87 2j0sA1 ARG 51 H -0.07 0.52 -0.23 -0.55 8.46 8.12 2j0sA1 ARG 51 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2j0sA1 ARG 51 HB2 -0.19 0.00 0.10 -0.04 1.90 1.78 2j0sA1 ARG 51 HB3 -0.30 0.08 0.11 -0.04 1.80 1.65 2j0sA1 ARG 51 HG2 -1.40 0.02 -0.18 -0.04 1.67 0.08 2j0sA1 ARG 51 HG3 -0.33 -0.05 0.06 -0.04 1.67 1.31 2j0sA1 ARG 51 HD2 -0.34 -0.01 -0.01 -0.04 3.22 2.83 2j0sA1 ARG 51 HD3 -0.26 -0.02 0.01 -0.04 3.22 2.91 2j0sA1 GLY 52 H -0.04 0.34 -0.37 -0.55 8.43 7.82 2j0sA1 GLY 52 HA2 0.23 0.01 0.54 -0.51 4.01 4.28 2j0sA1 GLY 52 HA3 0.04 0.29 0.41 -0.51 4.01 4.23 2j0sA1 ILE 53 H -0.21 0.54 -0.01 -0.55 8.25 8.02 2j0sA1 ILE 53 HA -0.44 -0.02 0.45 -0.75 4.18 3.41 2j0sA1 ILE 53 HB -0.58 0.11 0.16 -0.04 1.89 1.55 2j0sA1 ILE 53 HG12 -0.43 -0.09 0.00 -0.04 1.49 0.93 2j0sA1 ILE 53 HG13 -0.31 0.22 0.05 -0.04 1.21 1.13 2j0sA1 ILE 53 HG23 -1.06 -0.02 -0.19 -0.04 0.93 -0.38 2j0sA1 ILE 53 HD13 -0.47 -0.04 -0.11 -0.04 0.88 0.22 2j0sA1 TYR 54 H -0.14 0.50 -0.12 -0.55 8.29 7.99 2j0sA1 TYR 54 HA 0.01 0.24 0.42 -0.75 4.56 4.47 2j0sA1 TYR 54 HB2 -0.04 0.05 0.12 -0.04 3.06 3.15 2j0sA1 TYR 54 HB3 0.00 -0.01 0.00 -0.04 2.98 2.94 2j0sA1 TYR 54 HD2 0.05 0.18 -0.01 -0.04 7.15 7.33 2j0sA1 TYR 54 HE2 0.16 0.05 -0.04 -0.04 6.85 6.98 2j0sA1 ALA 55 H 0.08 0.48 -0.16 -0.55 8.40 8.25 2j0sA1 ALA 55 HA 0.08 0.03 0.49 -0.75 4.34 4.18 2j0sA1 ALA 55 HB3 0.17 -0.01 0.13 -0.04 1.41 1.66 2j0sA1 TYR 56 H 0.04 0.47 -0.28 -0.55 8.29 7.96 2j0sA1 TYR 56 HA -0.12 0.02 0.49 -0.75 4.56 4.20 2j0sA1 TYR 56 HB2 -0.30 0.18 0.08 -0.04 3.06 2.98 2j0sA1 TYR 56 HB3 -0.61 0.02 0.09 -0.04 2.98 2.44 2j0sA1 TYR 56 HD2 -0.90 0.01 -0.04 -0.04 7.15 6.18 2j0sA1 TYR 56 HE2 -0.04 -0.06 -0.02 -0.04 6.85 6.69 2j0sA1 GLY 57 H 0.01 0.31 -0.37 -0.55 8.43 7.84 2j0sA1 GLY 57 HA2 0.04 0.07 0.20 -0.51 4.01 3.82 2j0sA1 GLY 57 HA3 -0.04 0.11 0.77 -0.51 4.01 4.34 2j0sA1 PHE 58 H 0.02 0.21 0.01 -0.55 8.34 8.03 2j0sA1 PHE 58 HA 0.04 0.01 0.47 -0.75 4.62 4.38 2j0sA1 PHE 58 HB2 -0.13 0.05 -0.07 -0.04 3.15 2.95 2j0sA1 PHE 58 HB3 0.24 -0.08 -0.07 -0.04 3.06 3.11 2j0sA1 PHE 58 HD2 -0.15 0.01 -0.14 -0.04 7.28 6.96 2j0sA1 PHE 58 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 2j0sA1 PHE 58 HZ 0.11 -0.10 -0.03 -0.04 7.32 7.26 2j0sA1 GLU 59 H 0.27 0.01 0.22 -0.55 8.60 8.55 2j0sA1 GLU 59 HA 0.43 0.24 0.96 -0.75 4.29 5.16 2j0sA1 GLU 59 HB2 0.15 -0.01 0.13 -0.04 2.09 2.32 2j0sA1 GLU 59 HB3 0.15 -0.03 -0.02 -0.04 1.99 2.05 2j0sA1 GLU 59 HG2 0.10 -0.05 0.04 -0.04 2.34 2.38 2j0sA1 GLU 59 HG3 0.17 0.16 -0.15 -0.04 2.34 2.48 2j0sA1 LYS 60 H 0.23 0.13 0.19 -0.55 8.42 8.42 2j0sA1 LYS 60 HA -0.04 0.13 0.79 -0.75 4.32 4.45 2j0sA1 LYS 60 HB2 0.07 0.01 -0.23 -0.04 1.87 1.67 2j0sA1 LYS 60 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.75 2j0sA1 LYS 60 HG2 -0.08 0.19 0.05 -0.04 1.46 1.57 2j0sA1 LYS 60 HG3 -0.01 0.01 0.09 -0.04 1.46 1.50 2j0sA1 LYS 60 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2j0sA1 LYS 60 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.52 2j0sA1 LYS 60 HE2 -0.04 0.12 0.02 -0.04 2.99 3.05 2j0sA1 LYS 60 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2j0sA1 PRO 61 HA -0.24 -0.03 0.64 -0.51 4.44 4.29 2j0sA1 PRO 61 HB2 -0.23 0.08 -0.19 -0.04 2.28 1.90 2j0sA1 PRO 61 HB3 -0.73 -0.04 -0.09 -0.04 2.02 1.12 2j0sA1 PRO 61 HG2 -0.26 0.15 -0.09 -0.04 2.03 1.80 2j0sA1 PRO 61 HG3 -0.46 0.01 -0.37 -0.04 2.03 1.17 2j0sA1 PRO 61 HD2 -0.29 0.32 0.28 -0.04 3.68 3.95 2j0sA1 PRO 61 HD3 -1.03 -0.13 0.10 -0.04 3.65 2.56 2j0sA1 SER 62 H 0.01 0.05 0.20 -0.55 8.46 8.17 2j0sA1 SER 62 HA -0.01 0.19 0.52 -0.75 4.49 4.43 2j0sA1 SER 62 HB2 -0.02 -0.03 0.24 -0.04 3.95 4.10 2j0sA1 SER 62 HB3 0.18 0.11 0.23 -0.04 3.93 4.41 2j0sA1 ALA 63 H -0.05 0.19 0.15 -0.55 8.40 8.14 2j0sA1 ALA 63 HA -0.03 0.18 0.32 -0.75 4.34 4.06 2j0sA1 ALA 63 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 2j0sA1 ILE 64 H -0.01 0.10 -0.13 -0.55 8.25 7.66 2j0sA1 ILE 64 HA 0.01 0.15 0.41 -0.75 4.18 4.00 2j0sA1 ILE 64 HB 0.01 0.05 -0.00 -0.04 1.89 1.90 2j0sA1 ILE 64 HG12 0.04 -0.05 -0.26 -0.04 1.49 1.18 2j0sA1 ILE 64 HG13 0.04 -0.04 -0.23 -0.04 1.21 0.95 2j0sA1 ILE 64 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.61 2j0sA1 ILE 64 HD13 0.03 0.05 0.01 -0.04 0.88 0.92 2j0sA1 GLN 65 H 0.01 0.11 -0.39 -0.55 8.47 7.65 2j0sA1 GLN 65 HA 0.05 -0.02 0.42 -0.75 4.36 4.06 2j0sA1 GLN 65 HB2 0.00 0.09 0.08 -0.04 2.15 2.28 2j0sA1 GLN 65 HB3 0.09 0.06 -0.01 -0.04 2.02 2.12 2j0sA1 GLN 65 HG2 0.10 0.00 -0.01 -0.04 2.40 2.46 2j0sA1 GLN 65 HG3 0.05 -0.07 -0.04 -0.04 2.39 2.28 2j0sA1 GLN 65 HE21 -0.21 0.05 0.05 -0.04 6.97 6.81 2j0sA1 GLN 65 HE22 0.01 0.12 0.11 -0.04 7.69 7.88 2j0sA1 GLN 66 H -0.03 0.47 -0.32 -0.55 8.47 8.04 2j0sA1 GLN 66 HA -0.05 0.17 0.36 -0.75 4.36 4.08 2j0sA1 GLN 66 HB2 -0.03 0.13 0.06 -0.04 2.15 2.27 2j0sA1 GLN 66 HB3 -0.03 -0.17 -0.02 -0.04 2.02 1.76 2j0sA1 GLN 66 HG2 -0.10 0.17 -0.08 -0.04 2.40 2.34 2j0sA1 GLN 66 HG3 -0.10 0.08 -0.23 -0.04 2.39 2.10 2j0sA1 GLN 66 HE21 -0.05 -0.13 -0.08 -0.04 6.97 6.67 2j0sA1 GLN 66 HE22 -0.08 0.75 -0.08 -0.04 7.69 8.24 2j0sA1 ARG 67 H 0.01 0.14 -0.66 -0.55 8.46 7.39 2j0sA1 ARG 67 HA 0.01 0.46 0.94 -0.75 4.34 4.99 2j0sA1 ARG 67 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 2j0sA1 ARG 67 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 2j0sA1 ARG 67 HG2 0.00 0.08 -0.27 -0.04 1.67 1.44 2j0sA1 ARG 67 HG3 -0.00 0.02 -0.24 -0.04 1.67 1.41 2j0sA1 ARG 67 HD2 -0.00 -0.04 -0.15 -0.04 3.22 2.99 2j0sA1 ARG 67 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 2j0sA1 ALA 68 H 0.03 0.48 0.16 -0.55 8.40 8.52 2j0sA1 ALA 68 HA 0.03 0.14 0.39 -0.75 4.34 4.15 2j0sA1 ALA 68 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.38 2j0sA1 ILE 69 H 0.05 0.34 0.04 -0.55 8.25 8.12 2j0sA1 ILE 69 HA 0.07 0.03 0.27 -0.75 4.18 3.78 2j0sA1 ILE 69 HB 0.07 0.13 0.11 -0.04 1.89 2.17 2j0sA1 ILE 69 HG12 0.08 0.10 0.08 -0.04 1.49 1.71 2j0sA1 ILE 69 HG13 0.08 -0.11 0.13 -0.04 1.21 1.28 2j0sA1 ILE 69 HG23 0.08 0.01 -0.17 -0.04 0.93 0.80 2j0sA1 ILE 69 HD13 0.18 0.00 -0.01 -0.04 0.88 1.01 2j0sA1 LYS 70 H 0.04 0.16 -0.22 -0.55 8.42 7.85 2j0sA1 LYS 70 HA 0.03 0.12 0.36 -0.75 4.32 4.08 2j0sA1 LYS 70 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 2j0sA1 LYS 70 HB3 0.02 0.05 -0.05 -0.04 1.79 1.78 2j0sA1 LYS 70 HG2 0.02 0.00 -0.22 -0.04 1.46 1.22 2j0sA1 LYS 70 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 2j0sA1 LYS 70 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 2j0sA1 LYS 70 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 2j0sA1 LYS 70 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 2j0sA1 LYS 70 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2j0sA1 GLN 71 H 0.03 0.15 -0.45 -0.55 8.47 7.65 2j0sA1 GLN 71 HA 0.02 0.09 0.44 -0.75 4.36 4.16 2j0sA1 GLN 71 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 2j0sA1 GLN 71 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.96 2j0sA1 GLN 71 HG2 0.02 0.13 0.07 -0.04 2.40 2.58 2j0sA1 GLN 71 HG3 0.02 -0.08 -0.00 -0.04 2.39 2.29 2j0sA1 GLN 71 HE21 0.01 0.07 -0.04 -0.04 6.97 6.97 2j0sA1 GLN 71 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 2j0sA1 ILE 72 H 0.04 0.50 -0.04 -0.55 8.25 8.21 2j0sA1 ILE 72 HA 0.04 0.17 0.43 -0.75 4.18 4.06 2j0sA1 ILE 72 HB 0.06 0.04 0.10 -0.04 1.89 2.05 2j0sA1 ILE 72 HG12 0.06 0.00 -0.05 -0.04 1.49 1.46 2j0sA1 ILE 72 HG13 0.06 0.14 0.01 -0.04 1.21 1.37 2j0sA1 ILE 72 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 2j0sA1 ILE 72 HD13 0.11 -0.05 -0.19 -0.04 0.88 0.71 2j0sA1 ILE 73 H 0.04 0.48 -0.13 -0.55 8.25 8.08 2j0sA1 ILE 73 HA 0.03 0.09 0.26 -0.75 4.18 3.81 2j0sA1 ILE 73 HB 0.02 0.02 0.07 -0.04 1.89 1.96 2j0sA1 ILE 73 HG12 0.03 0.04 0.08 -0.04 1.49 1.61 2j0sA1 ILE 73 HG13 0.03 0.07 -0.19 -0.04 1.21 1.07 2j0sA1 ILE 73 HG23 0.04 0.04 0.04 -0.04 0.93 1.00 2j0sA1 ILE 73 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2j0sA1 LYS 74 H 0.03 0.19 -0.54 -0.55 8.42 7.54 2j0sA1 LYS 74 HA 0.02 0.14 0.78 -0.75 4.32 4.51 2j0sA1 LYS 74 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 2j0sA1 LYS 74 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 2j0sA1 LYS 74 HG2 0.02 0.23 0.04 -0.04 1.46 1.71 2j0sA1 LYS 74 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.31 2j0sA1 LYS 74 HD2 0.02 0.10 -0.01 -0.04 1.69 1.76 2j0sA1 LYS 74 HD3 0.02 -0.08 0.01 -0.04 1.68 1.58 2j0sA1 LYS 74 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 2j0sA1 LYS 74 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2j0sA1 GLY 75 H 0.02 0.47 -0.34 -0.55 8.43 8.04 2j0sA1 GLY 75 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 2j0sA1 GLY 75 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 2j0sA1 ARG 76 H 0.02 0.19 -0.19 -0.55 8.46 7.93 2j0sA1 ARG 76 HA 0.02 0.06 0.68 -0.75 4.34 4.34 2j0sA1 ARG 76 HB2 0.02 0.06 0.03 -0.04 1.90 1.97 2j0sA1 ARG 76 HB3 0.02 0.07 0.03 -0.04 1.80 1.87 2j0sA1 ARG 76 HG2 0.02 0.03 -0.02 -0.04 1.67 1.66 2j0sA1 ARG 76 HG3 0.02 -0.10 0.02 -0.04 1.67 1.57 2j0sA1 ARG 76 HD2 0.01 0.06 0.06 -0.04 3.22 3.31 2j0sA1 ARG 76 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2j0sA1 ASP 77 H 0.02 0.18 0.20 -0.55 8.40 8.25 2j0sA1 ASP 77 HA 0.03 0.24 0.80 -0.75 4.63 4.95 2j0sA1 ASP 77 HB2 0.01 0.18 0.10 -0.04 2.71 2.95 2j0sA1 ASP 77 HB3 0.01 -0.09 0.03 -0.04 2.70 2.61 2j0sA1 VAL 78 H 0.02 0.49 0.36 -0.55 8.24 8.56 2j0sA1 VAL 78 HA 0.01 0.24 1.02 -0.75 4.13 4.65 2j0sA1 VAL 78 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 2j0sA1 VAL 78 HG13 0.03 -0.04 -0.29 -0.04 0.97 0.64 2j0sA1 VAL 78 HG23 0.03 0.08 -0.38 -0.04 0.95 0.63 2j0sA1 ILE 79 H 0.00 0.94 0.33 -0.55 8.25 8.98 2j0sA1 ILE 79 HA 0.00 0.12 0.98 -0.75 4.18 4.53 2j0sA1 ILE 79 HB -0.04 -0.03 0.13 -0.04 1.89 1.91 2j0sA1 ILE 79 HG12 -0.04 -0.02 -0.10 -0.04 1.49 1.29 2j0sA1 ILE 79 HG13 -0.04 0.00 -0.37 -0.04 1.21 0.77 2j0sA1 ILE 79 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2j0sA1 ILE 79 HD13 -0.13 0.00 -0.15 -0.04 0.88 0.57 2j0sA1 ALA 80 H 0.03 0.68 0.26 -0.55 8.40 8.82 2j0sA1 ALA 80 HA 0.02 0.22 1.16 -0.75 4.34 4.98 2j0sA1 ALA 80 HB3 0.05 0.00 -0.04 -0.04 1.41 1.38 2j0sA1 GLN 81 H 0.03 0.62 0.32 -0.55 8.47 8.89 2j0sA1 GLN 81 HA 0.04 0.24 0.93 -0.75 4.36 4.82 2j0sA1 GLN 81 HB2 0.02 -0.04 -0.12 -0.04 2.15 1.97 2j0sA1 GLN 81 HB3 0.02 -0.09 0.14 -0.04 2.02 2.04 2j0sA1 GLN 81 HG2 0.02 0.03 -0.15 -0.04 2.40 2.26 2j0sA1 GLN 81 HG3 0.04 0.10 -0.13 -0.04 2.39 2.36 2j0sA1 GLN 81 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 2j0sA1 GLN 81 HE22 0.05 0.54 0.04 -0.04 7.69 8.27 2j0sA1 SER 82 H 0.03 0.36 0.23 -0.55 8.46 8.53 2j0sA1 SER 82 HA 0.00 0.12 0.40 -0.75 4.49 4.27 2j0sA1 SER 82 HB2 0.02 0.09 -0.23 -0.04 3.95 3.79 2j0sA1 SER 82 HB3 0.02 -0.14 -0.15 -0.04 3.93 3.63 2j0sA1 GLN 83 H -0.02 0.13 0.12 -0.55 8.47 8.15 2j0sA1 GLN 83 HA -0.05 0.10 0.50 -0.75 4.36 4.16 2j0sA1 GLN 83 HB2 -0.05 -0.07 0.06 -0.04 2.15 2.05 2j0sA1 GLN 83 HB3 -0.06 0.07 0.10 -0.04 2.02 2.10 2j0sA1 GLN 83 HG2 -0.05 0.08 -0.09 -0.04 2.40 2.30 2j0sA1 GLN 83 HG3 -0.04 0.11 0.13 -0.04 2.39 2.55 2j0sA1 GLN 83 HE21 -0.02 -0.12 0.04 -0.04 6.97 6.82 2j0sA1 GLN 83 HE22 -0.02 0.70 0.16 -0.04 7.69 8.49 2j0sA1 SER 84 H -0.08 0.18 0.19 -0.55 8.46 8.21 2j0sA1 SER 84 HA -0.01 -0.16 0.50 -0.75 4.49 4.06 2j0sA1 SER 84 HB2 -0.05 0.07 0.16 -0.04 3.95 4.08 2j0sA1 SER 84 HB3 -0.00 0.25 0.09 -0.04 3.93 4.22 2j0sA1 GLY 85 H 0.04 -0.02 0.22 -0.55 8.43 8.13 2j0sA1 GLY 85 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 2j0sA1 GLY 85 HA3 0.05 0.21 0.31 -0.51 4.01 4.07 2j0sA1 THR 86 H 0.03 0.07 -0.08 -0.55 8.28 7.75 2j0sA1 THR 86 HA -0.01 0.29 0.73 -0.75 4.39 4.65 2j0sA1 THR 86 HB -0.04 -0.14 0.10 -0.04 4.32 4.21 2j0sA1 THR 86 HG23 -0.09 0.08 -0.14 -0.04 1.22 1.03 2j0sA1 GLY 87 H 0.07 -0.03 -0.02 -0.55 8.43 7.89 2j0sA1 GLY 87 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 2j0sA1 GLY 87 HA3 0.02 0.29 0.77 -0.51 4.01 4.58 2j0sA1 LYS 88 H 0.03 0.07 0.01 -0.55 8.42 7.98 2j0sA1 LYS 88 HA 0.04 0.16 0.37 -0.75 4.32 4.15 2j0sA1 LYS 88 HB2 0.07 -0.08 0.03 -0.04 1.87 1.85 2j0sA1 LYS 88 HB3 0.12 0.05 -0.13 -0.04 1.79 1.79 2j0sA1 LYS 88 HG2 0.06 0.09 -0.20 -0.04 1.46 1.36 2j0sA1 LYS 88 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 2j0sA1 LYS 88 HD2 0.08 -0.05 -0.25 -0.04 1.69 1.43 2j0sA1 LYS 88 HD3 0.05 0.06 -0.14 -0.04 1.68 1.61 2j0sA1 LYS 88 HE2 0.08 -0.08 -0.09 -0.04 2.99 2.86 2j0sA1 LYS 88 HE3 0.08 -0.15 -0.20 -0.04 2.99 2.68 2j0sA1 THR 89 H -0.05 0.06 -0.12 -0.55 8.28 7.63 2j0sA1 THR 89 HA -0.84 0.12 0.35 -0.75 4.39 3.27 2j0sA1 THR 89 HB -0.09 0.03 0.03 -0.04 4.32 4.25 2j0sA1 THR 89 HG23 -0.17 0.04 -0.12 -0.04 1.22 0.93 2j0sA1 ALA 90 H -0.10 -0.02 -0.28 -0.55 8.40 7.44 2j0sA1 ALA 90 HA -0.11 0.11 0.39 -0.75 4.34 3.98 2j0sA1 ALA 90 HB3 0.16 0.05 0.02 -0.04 1.41 1.61 2j0sA1 THR 91 H -0.06 0.42 -0.37 -0.55 8.28 7.71 2j0sA1 THR 91 HA 0.05 0.03 0.32 -0.75 4.39 4.04 2j0sA1 THR 91 HB 0.04 0.21 0.13 -0.04 4.32 4.65 2j0sA1 THR 91 HG23 0.08 -0.00 -0.27 -0.04 1.22 0.99 2j0sA1 PHE 92 H -0.12 0.36 -0.16 -0.55 8.34 7.87 2j0sA1 PHE 92 HA 0.02 0.10 0.43 -0.75 4.62 4.41 2j0sA1 PHE 92 HB2 0.02 0.06 -0.03 -0.04 3.15 3.15 2j0sA1 PHE 92 HB3 0.02 -0.00 -0.03 -0.04 3.06 3.00 2j0sA1 PHE 92 HD2 0.01 0.02 -0.32 -0.04 7.28 6.95 2j0sA1 PHE 92 HE2 -0.00 -0.09 -0.13 -0.04 7.38 7.12 2j0sA1 PHE 92 HZ -0.01 -0.07 -0.09 -0.04 7.32 7.11 2j0sA1 SER 93 H -0.45 0.36 -0.37 -0.55 8.46 7.46 2j0sA1 SER 93 HA 0.06 0.03 0.38 -0.75 4.49 4.21 2j0sA1 SER 93 HB2 -0.22 0.03 0.14 -0.04 3.95 3.87 2j0sA1 SER 93 HB3 -0.13 -0.00 -0.10 -0.04 3.93 3.65 2j0sA1 ILE 94 H -0.06 0.68 -0.08 -0.55 8.25 8.24 2j0sA1 ILE 94 HA -0.07 0.05 0.37 -0.75 4.18 3.78 2j0sA1 ILE 94 HB 0.02 0.13 0.12 -0.04 1.89 2.12 2j0sA1 ILE 94 HG12 -0.14 0.00 -0.02 -0.04 1.49 1.29 2j0sA1 ILE 94 HG13 -0.06 0.04 0.04 -0.04 1.21 1.19 2j0sA1 ILE 94 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2j0sA1 ILE 94 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 2j0sA1 SER 95 H 0.05 0.38 -0.28 -0.55 8.46 8.06 2j0sA1 SER 95 HA 0.04 0.00 0.32 -0.75 4.49 4.10 2j0sA1 SER 95 HB2 0.11 0.00 0.08 -0.04 3.95 4.10 2j0sA1 SER 95 HB3 0.07 0.00 -0.06 -0.04 3.93 3.89 2j0sA1 VAL 96 H 0.08 0.55 -0.29 -0.55 8.24 8.03 2j0sA1 VAL 96 HA 0.05 0.10 0.40 -0.75 4.13 3.93 2j0sA1 VAL 96 HB 0.09 0.08 0.12 -0.04 2.12 2.37 2j0sA1 VAL 96 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.70 2j0sA1 VAL 96 HG23 0.12 0.01 -0.07 -0.04 0.95 0.96 2j0sA1 LEU 97 H 0.01 0.45 -0.14 -0.55 8.37 8.14 2j0sA1 LEU 97 HA -0.02 0.03 0.42 -0.75 4.35 4.02 2j0sA1 LEU 97 HB2 -0.04 0.10 0.09 -0.04 1.64 1.75 2j0sA1 LEU 97 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.45 2j0sA1 LEU 97 HG -0.03 0.11 0.03 -0.04 1.64 1.71 2j0sA1 LEU 97 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.61 2j0sA1 LEU 97 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 2j0sA1 GLN 98 H -0.00 0.40 -0.27 -0.55 8.47 8.05 2j0sA1 GLN 98 HA -0.01 -0.09 0.45 -0.75 4.36 3.95 2j0sA1 GLN 98 HB2 0.00 -0.08 0.09 -0.04 2.15 2.13 2j0sA1 GLN 98 HB3 0.01 0.19 0.10 -0.04 2.02 2.28 2j0sA1 GLN 98 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 2j0sA1 GLN 98 HG3 0.01 0.12 -0.13 -0.04 2.39 2.35 2j0sA1 GLN 98 HE21 0.00 -0.14 0.12 -0.04 6.97 6.91 2j0sA1 GLN 98 HE22 0.01 0.13 0.08 -0.04 7.69 7.86 2j0sA1 CYS 99 H 0.01 0.29 -0.49 -0.55 8.50 7.77 2j0sA1 CYS 99 HA 0.01 0.11 0.47 -0.75 4.58 4.42 2j0sA1 CYS 99 HB2 0.02 0.06 0.08 -0.04 2.97 3.09 2j0sA1 CYS 99 HB3 0.02 -0.03 0.12 -0.04 2.97 3.04 2j0sA1 LEU 100 H -0.02 0.27 -0.39 -0.55 8.37 7.69 2j0sA1 LEU 100 HA 0.00 0.06 0.32 -0.75 4.35 3.97 2j0sA1 LEU 100 HB2 -0.07 0.09 0.09 -0.04 1.64 1.70 2j0sA1 LEU 100 HB3 -0.11 -0.02 -0.16 -0.04 1.64 1.30 2j0sA1 LEU 100 HG -0.01 0.23 0.02 -0.04 1.64 1.83 2j0sA1 LEU 100 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.67 2j0sA1 LEU 100 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 2j0sA1 ASP 101 H 0.02 0.23 0.19 -0.55 8.40 8.29 2j0sA1 ASP 101 HA -0.01 0.10 0.87 -0.75 4.63 4.83 2j0sA1 ASP 101 HB2 0.01 0.11 0.16 -0.04 2.71 2.96 2j0sA1 ASP 101 HB3 0.03 0.03 0.26 -0.04 2.70 2.98 2j0sA1 ILE 102 H -0.05 0.23 0.01 -0.55 8.25 7.90 2j0sA1 ILE 102 HA -0.32 0.09 0.30 -0.75 4.18 3.50 2j0sA1 ILE 102 HB -0.05 -0.08 0.09 -0.04 1.89 1.80 2j0sA1 ILE 102 HG12 -0.13 0.03 -0.03 -0.04 1.49 1.32 2j0sA1 ILE 102 HG13 -0.11 0.05 0.02 -0.04 1.21 1.12 2j0sA1 ILE 102 HG23 -0.06 0.04 -0.03 -0.04 0.93 0.84 2j0sA1 ILE 102 HD13 -0.44 0.01 -0.12 -0.04 0.88 0.29 2j0sA1 GLN 103 H 0.02 -0.01 -0.24 -0.55 8.47 7.69 2j0sA1 GLN 103 HA 0.04 0.09 0.38 -0.75 4.36 4.12 2j0sA1 GLN 103 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 2j0sA1 GLN 103 HB3 0.02 0.02 -0.10 -0.04 2.02 1.92 2j0sA1 GLN 103 HG2 0.01 -0.01 0.02 -0.04 2.40 2.37 2j0sA1 GLN 103 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 2j0sA1 GLN 103 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 2j0sA1 GLN 103 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 2j0sA1 VAL 104 H 0.08 0.40 -0.41 -0.55 8.24 7.76 2j0sA1 VAL 104 HA 0.01 0.11 0.94 -0.75 4.13 4.44 2j0sA1 VAL 104 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2j0sA1 VAL 104 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 2j0sA1 VAL 104 HG23 0.03 -0.00 0.00 -0.04 0.95 0.94 2j0sA1 ARG 105 H -0.06 0.17 -0.01 -0.55 8.46 8.01 2j0sA1 ARG 105 HA -0.45 0.13 0.39 -0.75 4.34 3.65 2j0sA1 GLU 106 H -0.05 0.46 -0.57 -0.55 8.60 7.89 2j0sA1 GLU 106 HA -0.09 0.07 0.55 -0.75 4.29 4.08 2j0sA1 GLU 106 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 2j0sA1 GLU 106 HB3 -0.05 0.07 0.06 -0.04 1.99 2.03 2j0sA1 GLU 106 HG2 -0.03 -0.09 -0.26 -0.04 2.34 1.91 2j0sA1 GLU 106 HG3 -0.01 0.07 -0.16 -0.04 2.34 2.20 2j0sA1 THR 107 H -0.02 0.09 0.15 -0.55 8.28 7.95 2j0sA1 THR 107 HA 0.02 0.19 0.33 -0.75 4.39 4.18 2j0sA1 THR 107 HB 0.00 0.04 0.14 -0.04 4.32 4.46 2j0sA1 THR 107 HG23 0.02 -0.07 -0.20 -0.04 1.22 0.94 2j0sA1 GLN 108 H 0.05 0.62 0.47 -0.55 8.47 9.07 2j0sA1 GLN 108 HA 0.02 0.19 0.74 -0.75 4.36 4.55 2j0sA1 GLN 108 HB2 0.03 -0.07 0.25 -0.04 2.15 2.32 2j0sA1 GLN 108 HB3 0.03 0.12 0.03 -0.04 2.02 2.15 2j0sA1 GLN 108 HG2 0.09 0.19 0.29 -0.04 2.40 2.93 2j0sA1 GLN 108 HG3 0.06 -0.10 0.07 -0.04 2.39 2.38 2j0sA1 GLN 108 HE21 0.14 0.19 0.28 -0.04 6.97 7.54 2j0sA1 GLN 108 HE22 0.27 0.06 0.21 -0.04 7.69 8.19 2j0sA1 ALA 109 H 0.04 0.27 0.35 -0.55 8.40 8.51 2j0sA1 ALA 109 HA 0.02 0.22 0.74 -0.75 4.34 4.56 2j0sA1 ALA 109 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 2j0sA1 LEU 110 H 0.00 0.80 0.33 -0.55 8.37 8.96 2j0sA1 LEU 110 HA 0.01 0.23 1.04 -0.75 4.35 4.87 2j0sA1 LEU 110 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 2j0sA1 LEU 110 HB3 -0.00 0.04 0.15 -0.04 1.64 1.79 2j0sA1 LEU 110 HG -0.01 -0.08 -0.28 -0.04 1.64 1.23 2j0sA1 LEU 110 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2j0sA1 LEU 110 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 2j0sA1 ILE 111 H -0.01 0.74 0.36 -0.55 8.25 8.79 2j0sA1 ILE 111 HA -0.12 0.25 1.10 -0.75 4.18 4.66 2j0sA1 ILE 111 HB 0.00 -0.08 0.18 -0.04 1.89 1.95 2j0sA1 ILE 111 HG12 -0.10 0.01 -0.14 -0.04 1.49 1.22 2j0sA1 ILE 111 HG13 -0.00 0.01 -0.37 -0.04 1.21 0.81 2j0sA1 ILE 111 HG23 -0.12 -0.03 -0.17 -0.04 0.93 0.56 2j0sA1 ILE 111 HD13 0.18 -0.01 -0.18 -0.04 0.88 0.83 2j0sA1 LEU 112 H -0.12 0.82 0.41 -0.55 8.37 8.94 2j0sA1 LEU 112 HA -0.07 0.27 1.08 -0.75 4.35 4.88 2j0sA1 LEU 112 HB2 -0.11 0.00 0.11 -0.04 1.64 1.60 2j0sA1 LEU 112 HB3 -0.11 -0.06 -0.00 -0.04 1.64 1.42 2j0sA1 LEU 112 HG -0.05 0.05 -0.24 -0.04 1.64 1.36 2j0sA1 LEU 112 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.77 2j0sA1 LEU 112 HD23 -0.02 -0.00 -0.28 -0.04 0.89 0.54 2j0sA1 ALA 113 H -0.10 0.59 0.42 -0.55 8.40 8.76 2j0sA1 ALA 113 HA -0.14 0.29 0.83 -0.75 4.34 4.56 2j0sA1 ALA 113 HB3 -0.05 -0.02 -0.09 -0.04 1.41 1.20 2j0sA1 PRO 114 HA -0.51 0.12 0.49 -0.51 4.44 4.02 2j0sA1 PRO 114 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 2j0sA1 PRO 114 HB3 -0.24 0.03 0.06 -0.04 2.02 1.83 2j0sA1 PRO 114 HG2 -0.08 0.00 0.02 -0.04 2.03 1.94 2j0sA1 PRO 114 HG3 -0.12 0.01 0.08 -0.04 2.03 1.96 2j0sA1 PRO 114 HD2 -0.11 0.05 0.14 -0.04 3.68 3.72 2j0sA1 PRO 114 HD3 -0.19 0.38 0.18 -0.04 3.65 3.98 2j0sA1 THR 115 H -0.05 0.18 -0.19 -0.55 8.28 7.67 2j0sA1 THR 115 HA 0.05 0.24 0.92 -0.75 4.39 4.84 2j0sA1 THR 115 HB 0.00 -0.06 0.14 -0.04 4.32 4.36 2j0sA1 THR 115 HG23 0.03 0.07 -0.11 -0.04 1.22 1.17 2j0sA1 ARG 116 H 0.02 0.22 0.15 -0.55 8.46 8.29 2j0sA1 ARG 116 HA -0.01 0.08 0.38 -0.75 4.34 4.03 2j0sA1 ARG 116 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2j0sA1 ARG 116 HB3 -0.00 0.12 0.00 -0.04 1.80 1.88 2j0sA1 ARG 116 HG2 0.01 -0.12 0.09 -0.04 1.67 1.61 2j0sA1 ARG 116 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 2j0sA1 ARG 116 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2j0sA1 ARG 116 HD3 0.01 0.30 -0.04 -0.04 3.22 3.45 2j0sA1 GLU 117 H -0.03 0.10 -0.09 -0.55 8.60 8.04 2j0sA1 GLU 117 HA -0.02 0.14 0.31 -0.75 4.29 3.96 2j0sA1 GLU 117 HB2 -0.12 -0.03 -0.00 -0.04 2.09 1.90 2j0sA1 GLU 117 HB3 -0.11 0.10 -0.09 -0.04 1.99 1.84 2j0sA1 GLU 117 HG2 0.02 0.09 -0.06 -0.04 2.34 2.35 2j0sA1 GLU 117 HG3 0.02 0.07 -0.06 -0.04 2.34 2.33 2j0sA1 LEU 118 H -0.07 0.02 -0.49 -0.55 8.37 7.29 2j0sA1 LEU 118 HA -0.08 0.13 0.34 -0.75 4.35 4.00 2j0sA1 LEU 118 HB2 -0.10 0.06 -0.01 -0.04 1.64 1.56 2j0sA1 LEU 118 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 2j0sA1 LEU 118 HG -0.01 0.03 -0.24 -0.04 1.64 1.37 2j0sA1 LEU 118 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2j0sA1 LEU 118 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.67 2j0sA1 ALA 119 H -0.03 0.36 -0.17 -0.55 8.40 8.01 2j0sA1 ALA 119 HA -0.01 0.04 0.28 -0.75 4.34 3.90 2j0sA1 ALA 119 HB3 -0.03 0.05 -0.17 -0.04 1.41 1.22 2j0sA1 VAL 120 H -0.03 0.46 -0.27 -0.55 8.24 7.85 2j0sA1 VAL 120 HA -0.03 0.03 0.38 -0.75 4.13 3.75 2j0sA1 VAL 120 HB -0.01 0.06 0.08 -0.04 2.12 2.21 2j0sA1 VAL 120 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 2j0sA1 VAL 120 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.88 2j0sA1 GLN 121 H -0.02 0.42 -0.27 -0.55 8.47 8.05 2j0sA1 GLN 121 HA 0.00 0.06 0.41 -0.75 4.36 4.07 2j0sA1 GLN 121 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 2j0sA1 GLN 121 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 2j0sA1 GLN 121 HG2 0.00 -0.04 -0.22 -0.04 2.40 2.11 2j0sA1 GLN 121 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 2j0sA1 GLN 121 HE21 -0.02 0.36 0.06 -0.04 6.97 7.32 2j0sA1 GLN 121 HE22 -0.00 -0.10 -0.09 -0.04 7.69 7.46 2j0sA1 ILE 122 H 0.01 0.56 -0.18 -0.55 8.25 8.09 2j0sA1 ILE 122 HA 0.00 -0.01 0.44 -0.75 4.18 3.86 2j0sA1 ILE 122 HB 0.04 0.14 0.10 -0.04 1.89 2.13 2j0sA1 ILE 122 HG12 0.15 -0.07 -0.06 -0.04 1.49 1.48 2j0sA1 ILE 122 HG13 0.05 0.14 -0.04 -0.04 1.21 1.32 2j0sA1 ILE 122 HG23 0.16 -0.00 -0.17 -0.04 0.93 0.87 2j0sA1 ILE 122 HD13 0.13 -0.04 -0.21 -0.04 0.88 0.72 2j0sA1 GLN 123 H 0.00 0.54 -0.18 -0.55 8.47 8.29 2j0sA1 GLN 123 HA 0.01 -0.01 0.25 -0.75 4.36 3.85 2j0sA1 GLN 123 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.08 2j0sA1 GLN 123 HB3 -0.01 0.17 0.09 -0.04 2.02 2.23 2j0sA1 GLN 123 HG2 0.01 -0.02 -0.19 -0.04 2.40 2.16 2j0sA1 GLN 123 HG3 0.01 -0.10 -0.46 -0.04 2.39 1.80 2j0sA1 GLN 123 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 2j0sA1 GLN 123 HE22 0.06 0.39 0.05 -0.04 7.69 8.14 2j0sA1 LYS 124 H -0.01 0.49 -0.18 -0.55 8.42 8.17 2j0sA1 LYS 124 HA -0.01 0.04 0.36 -0.75 4.32 3.96 2j0sA1 LYS 124 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 2j0sA1 LYS 124 HB3 0.02 0.01 -0.03 -0.04 1.79 1.76 2j0sA1 LYS 124 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 2j0sA1 LYS 124 HG3 0.00 0.08 0.01 -0.04 1.46 1.52 2j0sA1 LYS 124 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 2j0sA1 LYS 124 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2j0sA1 LYS 124 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2j0sA1 LYS 124 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 2j0sA1 GLY 125 H -0.03 0.45 -0.26 -0.55 8.43 8.05 2j0sA1 GLY 125 HA2 -0.15 0.07 0.46 -0.51 4.01 3.87 2j0sA1 GLY 125 HA3 -0.11 0.01 0.27 -0.51 4.01 3.68 2j0sA1 LEU 126 H -0.07 0.60 -0.12 -0.55 8.37 8.24 2j0sA1 LEU 126 HA -0.12 0.00 0.40 -0.75 4.35 3.89 2j0sA1 LEU 126 HB2 -0.02 0.12 0.08 -0.04 1.64 1.78 2j0sA1 LEU 126 HB3 -0.02 -0.02 -0.14 -0.04 1.64 1.42 2j0sA1 LEU 126 HG -0.01 -0.00 -0.04 -0.04 1.64 1.55 2j0sA1 LEU 126 HD13 0.06 -0.03 -0.21 -0.04 0.93 0.70 2j0sA1 LEU 126 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2j0sA1 LEU 127 H -0.05 0.56 -0.18 -0.55 8.37 8.16 2j0sA1 LEU 127 HA -0.05 0.04 0.32 -0.75 4.35 3.91 2j0sA1 LEU 127 HB2 -0.03 0.07 0.09 -0.04 1.64 1.72 2j0sA1 LEU 127 HB3 -0.03 0.00 0.00 -0.04 1.64 1.57 2j0sA1 LEU 127 HG -0.01 0.08 0.03 -0.04 1.64 1.69 2j0sA1 LEU 127 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2j0sA1 LEU 127 HD23 0.01 -0.03 0.02 -0.04 0.89 0.84 2j0sA1 ALA 128 H -0.13 0.40 -0.31 -0.55 8.40 7.81 2j0sA1 ALA 128 HA -0.08 0.07 0.53 -0.75 4.34 4.11 2j0sA1 ALA 128 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 2j0sA1 LEU 129 H -0.36 0.65 -0.01 -0.55 8.37 8.10 2j0sA1 LEU 129 HA -0.33 0.12 0.38 -0.75 4.35 3.76 2j0sA1 LEU 129 HB2 -0.27 0.04 0.02 -0.04 1.64 1.39 2j0sA1 LEU 129 HB3 -0.29 -0.07 -0.04 -0.04 1.64 1.20 2j0sA1 LEU 129 HG -0.89 0.11 0.04 -0.04 1.64 0.86 2j0sA1 LEU 129 HD13 -0.27 -0.05 -0.12 -0.04 0.93 0.46 2j0sA1 LEU 129 HD23 -0.78 0.00 -0.04 -0.04 0.89 0.02 2j0sA1 GLY 130 H -0.13 0.58 -0.32 -0.55 8.43 8.00 2j0sA1 GLY 130 HA2 -0.06 0.06 0.62 -0.51 4.01 4.13 2j0sA1 GLY 130 HA3 -0.07 0.04 0.29 -0.51 4.01 3.76 2j0sA1 ASP 131 H -0.09 0.34 -0.59 -0.55 8.40 7.52 2j0sA1 ASP 131 HA -0.14 0.11 0.34 -0.75 4.63 4.19 2j0sA1 ASP 131 HB2 -0.15 0.30 0.19 -0.04 2.71 3.00 2j0sA1 ASP 131 HB3 -0.41 -0.05 0.02 -0.04 2.70 2.21 2j0sA1 TYR 132 H 0.08 0.15 -0.30 -0.55 8.29 7.67 2j0sA1 TYR 132 HA -0.02 0.19 0.72 -0.75 4.56 4.69 2j0sA1 TYR 132 HB2 -0.04 0.15 0.05 -0.04 3.06 3.19 2j0sA1 TYR 132 HB3 -0.02 -0.04 0.14 -0.04 2.98 3.01 2j0sA1 TYR 132 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2j0sA1 TYR 132 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 2j0sA1 MET 133 H -0.00 0.41 -0.40 -0.55 8.47 7.93 2j0sA1 MET 133 HA 0.01 0.15 0.72 -0.75 4.52 4.64 2j0sA1 MET 133 HB2 -0.04 0.11 -0.02 -0.04 2.15 2.16 2j0sA1 MET 133 HB3 -0.06 0.03 -0.02 -0.04 2.03 1.94 2j0sA1 MET 133 HG2 -0.01 -0.04 -0.15 -0.04 2.63 2.39 2j0sA1 MET 133 HG3 0.01 -0.08 -0.38 -0.04 2.56 2.07 2j0sA1 MET 133 HE3 -0.06 0.06 -0.02 -0.04 2.10 2.04 2j0sA1 ASN 134 H -0.02 0.16 -0.16 -0.55 8.53 7.96 2j0sA1 ASN 134 HA 0.00 0.03 0.29 -0.75 4.76 4.33 2j0sA1 ASN 134 HB2 0.01 0.14 -0.09 -0.04 2.88 2.90 2j0sA1 ASN 134 HB3 0.04 -0.02 0.12 -0.04 2.79 2.89 2j0sA1 ASN 134 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.92 2j0sA1 ASN 134 HD22 0.02 0.00 -0.06 -0.04 7.74 7.67 2j0sA1 VAL 135 H -0.01 0.17 -0.01 -0.55 8.24 7.84 2j0sA1 VAL 135 HA -0.03 0.19 0.65 -0.75 4.13 4.18 2j0sA1 VAL 135 HB -0.10 0.05 -0.16 -0.04 2.12 1.87 2j0sA1 VAL 135 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.84 2j0sA1 VAL 135 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 2j0sA1 GLN 136 H 0.72 0.19 0.14 -0.55 8.47 8.97 2j0sA1 GLN 136 HA 0.11 0.18 0.82 -0.75 4.36 4.71 2j0sA1 GLN 136 HB2 0.03 -0.28 0.29 -0.04 2.15 2.15 2j0sA1 GLN 136 HB3 0.09 0.08 0.08 -0.04 2.02 2.23 2j0sA1 GLN 136 HG2 0.19 0.01 -0.04 -0.04 2.40 2.52 2j0sA1 GLN 136 HG3 0.12 0.24 0.02 -0.04 2.39 2.74 2j0sA1 GLN 136 HE21 0.10 -0.04 -0.14 -0.04 6.97 6.84 2j0sA1 GLN 136 HE22 0.16 0.10 -0.26 -0.04 7.69 7.64 2j0sA1 CYS 137 H 0.07 0.29 0.09 -0.55 8.50 8.40 2j0sA1 CYS 137 HA 0.09 0.00 0.97 -0.75 4.58 4.89 2j0sA1 CYS 137 HB2 0.03 0.00 0.02 -0.04 2.97 2.98 2j0sA1 CYS 137 HB3 0.04 0.00 -0.07 -0.04 2.97 2.90 2j0sA1 HIS 138 H 0.13 0.64 0.28 -0.55 8.41 8.91 2j0sA1 HIS 138 HA 0.01 0.16 0.93 -0.75 4.63 4.98 2j0sA1 HIS 138 HB2 0.01 0.09 -0.16 -0.04 3.26 3.16 2j0sA1 HIS 138 HB3 0.01 0.01 0.01 -0.04 3.20 3.18 2j0sA1 HIS 138 HD2 0.00 -0.03 -0.22 -0.04 6.97 6.67 2j0sA1 HIS 138 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.70 2j0sA1 ALA 139 H -0.28 0.21 0.13 -0.55 8.40 7.91 2j0sA1 ALA 139 HA -0.16 0.47 0.93 -0.75 4.34 4.83 2j0sA1 ALA 139 HB3 -0.12 -0.01 0.02 -0.04 1.41 1.26 2j0sA1 CYS 140 H -0.15 0.62 0.16 -0.55 8.50 8.58 2j0sA1 CYS 140 HA -0.15 0.00 0.78 -0.75 4.58 4.45 2j0sA1 CYS 140 HB2 -0.03 0.00 -0.00 -0.04 2.97 2.89 2j0sA1 CYS 140 HB3 -0.01 0.00 -0.12 -0.04 2.97 2.80 2j0sA1 ILE 141 H -0.07 0.43 0.07 -0.55 8.25 8.14 2j0sA1 ILE 141 HA -0.01 -0.01 0.95 -0.75 4.18 4.36 2j0sA1 ILE 141 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 2j0sA1 ILE 141 HG12 -0.06 0.06 -0.12 -0.04 1.49 1.32 2j0sA1 ILE 141 HG13 -0.02 0.03 -0.09 -0.04 1.21 1.09 2j0sA1 ILE 141 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 2j0sA1 ILE 141 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 2j0sA1 GLY 142 H 0.02 0.02 0.16 -0.55 8.43 8.08 2j0sA1 GLY 142 HA2 0.01 0.14 0.51 -0.51 4.01 4.17 2j0sA1 GLY 142 HA3 0.02 0.03 0.37 -0.51 4.01 3.93 2j0sA1 GLY 143 H 0.02 0.18 0.17 -0.55 8.43 8.25 2j0sA1 GLY 143 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2j0sA1 GLY 143 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 2j0sA1 THR 144 H 0.01 0.10 -0.35 -0.55 8.28 7.49 2j0sA1 THR 144 HA 0.01 0.16 0.81 -0.75 4.39 4.62 2j0sA1 THR 144 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 2j0sA1 THR 144 HG23 0.00 0.03 -0.16 -0.04 1.22 1.05 2j0sA1 ASN 145 H 0.02 0.17 0.10 -0.55 8.53 8.27 2j0sA1 ASN 145 HA 0.01 0.05 0.49 -0.75 4.76 4.56 2j0sA1 ASN 145 HB2 0.01 0.09 0.14 -0.04 2.88 3.08 2j0sA1 ASN 145 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 2j0sA1 ASN 145 HD21 0.00 0.06 0.04 -0.04 7.03 7.10 2j0sA1 ASN 145 HD22 0.00 0.04 0.06 -0.04 7.74 7.81 2j0sA1 VAL 146 H 0.01 0.17 0.25 -0.55 8.24 8.12 2j0sA1 VAL 146 HA 0.02 0.11 0.37 -0.75 4.13 3.88 2j0sA1 VAL 146 HB 0.00 -0.05 0.17 -0.04 2.12 2.20 2j0sA1 VAL 146 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 2j0sA1 VAL 146 HG23 0.00 0.02 0.08 -0.04 0.95 1.02 2j0sA1 GLY 147 H 0.00 0.09 0.02 -0.55 8.43 8.00 2j0sA1 GLY 147 HA2 -0.01 0.14 0.38 -0.51 4.01 4.02 2j0sA1 GLY 147 HA3 -0.00 0.09 0.30 -0.51 4.01 3.89 2j0sA1 GLU 148 H 0.01 0.06 -0.37 -0.55 8.60 7.75 2j0sA1 GLU 148 HA -0.01 0.11 0.39 -0.75 4.29 4.02 2j0sA1 GLU 148 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 2j0sA1 GLU 148 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 2j0sA1 GLU 148 HG2 0.01 -0.10 -0.00 -0.04 2.34 2.20 2j0sA1 GLU 148 HG3 0.03 0.09 -0.32 -0.04 2.34 2.09 2j0sA1 ASP 149 H 0.03 0.27 -0.45 -0.55 8.40 7.70 2j0sA1 ASP 149 HA 0.15 0.07 0.62 -0.75 4.63 4.71 2j0sA1 ASP 149 HB2 0.06 0.11 0.21 -0.04 2.71 3.05 2j0sA1 ASP 149 HB3 0.06 0.03 -0.00 -0.04 2.70 2.75 2j0sA1 ILE 150 H 0.00 0.42 -0.08 -0.55 8.25 8.05 2j0sA1 ILE 150 HA -0.01 0.02 0.39 -0.75 4.18 3.83 2j0sA1 ILE 150 HB -0.01 0.21 0.22 -0.04 1.89 2.27 2j0sA1 ILE 150 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 2j0sA1 ILE 150 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 2j0sA1 ILE 150 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 2j0sA1 ILE 150 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.77 2j0sA1 ARG 151 H -0.03 0.27 -0.11 -0.55 8.46 8.04 2j0sA1 ARG 151 HA -0.02 0.07 0.41 -0.75 4.34 4.06 2j0sA1 LYS 152 H -0.12 0.24 -0.50 -0.55 8.42 7.49 2j0sA1 LYS 152 HA -0.15 0.08 0.46 -0.75 4.32 3.96 2j0sA1 LYS 152 HB2 -0.49 0.11 0.16 -0.04 1.87 1.61 2j0sA1 LYS 152 HB3 -0.87 -0.04 -0.11 -0.04 1.79 0.72 2j0sA1 LYS 152 HG2 -0.38 -0.08 0.02 -0.04 1.46 0.97 2j0sA1 LYS 152 HG3 -0.25 0.03 0.00 -0.04 1.46 1.20 2j0sA1 LYS 152 HD2 -0.15 -0.00 -0.04 -0.04 1.69 1.46 2j0sA1 LYS 152 HD3 -0.14 0.07 0.01 -0.04 1.68 1.58 2j0sA1 LYS 152 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.85 2j0sA1 LYS 152 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2j0sA1 LEU 153 H -0.11 0.36 -0.12 -0.55 8.37 7.96 2j0sA1 LEU 153 HA -0.04 -0.00 0.39 -0.75 4.35 3.95 2j0sA1 LEU 153 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2j0sA1 LEU 153 HB3 -0.02 0.36 -0.12 -0.04 1.64 1.81 2j0sA1 LEU 153 HG 0.02 0.04 -0.16 -0.04 1.64 1.50 2j0sA1 LEU 153 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 2j0sA1 LEU 153 HD23 0.05 -0.04 -0.23 -0.04 0.89 0.63 2j0sA1 ASP 154 H -0.02 0.65 0.01 -0.55 8.40 8.49 2j0sA1 ASP 154 HA -0.02 0.06 0.45 -0.75 4.63 4.37 2j0sA1 ASP 154 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2j0sA1 ASP 154 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 2j0sA1 TYR 155 H 0.09 0.28 -0.40 -0.55 8.29 7.70 2j0sA1 TYR 155 HA -0.05 -0.04 0.40 -0.75 4.56 4.12 2j0sA1 TYR 155 HB2 -0.06 -0.05 0.13 -0.04 3.06 3.04 2j0sA1 TYR 155 HB3 -0.08 0.14 0.09 -0.04 2.98 3.08 2j0sA1 TYR 155 HD2 -0.06 0.09 -0.07 -0.04 7.15 7.08 2j0sA1 TYR 155 HE2 -0.03 -0.04 0.00 -0.04 6.85 6.73 2j0sA1 GLY 156 H 0.01 0.24 -0.45 -0.55 8.43 7.68 2j0sA1 GLY 156 HA2 -0.10 -0.03 0.41 -0.51 4.01 3.78 2j0sA1 GLY 156 HA3 -0.21 0.22 0.83 -0.51 4.01 4.34 2j0sA1 GLN 157 H -0.08 0.21 -0.02 -0.55 8.47 8.03 2j0sA1 GLN 157 HA -0.04 0.09 0.78 -0.75 4.36 4.43 2j0sA1 GLN 157 HB2 0.00 0.05 -0.23 -0.04 2.15 1.94 2j0sA1 GLN 157 HB3 0.03 -0.07 -0.16 -0.04 2.02 1.79 2j0sA1 GLN 157 HG2 0.12 -0.15 -0.19 -0.04 2.40 2.15 2j0sA1 GLN 157 HG3 0.08 0.04 -0.32 -0.04 2.39 2.15 2j0sA1 GLN 157 HE21 0.00 0.04 -0.15 -0.04 6.97 6.82 2j0sA1 GLN 157 HE22 0.08 -0.17 -0.56 -0.04 7.69 7.00 2j0sA1 HIS 158 H -0.03 0.20 0.22 -0.55 8.41 8.25 2j0sA1 HIS 158 HA 0.01 0.33 0.38 -0.75 4.63 4.59 2j0sA1 HIS 158 HB2 0.02 -0.07 0.13 -0.04 3.26 3.31 2j0sA1 HIS 158 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 2j0sA1 HIS 158 HD2 0.00 0.25 0.11 -0.04 6.97 7.28 2j0sA1 HIS 158 HE1 0.02 0.14 0.10 -0.04 7.75 7.96 2j0sA1 VAL 159 H 0.12 0.45 0.18 -0.55 8.24 8.45 2j0sA1 VAL 159 HA 0.06 0.25 1.01 -0.75 4.13 4.70 2j0sA1 VAL 159 HB 0.06 -0.15 0.00 -0.04 2.12 2.00 2j0sA1 VAL 159 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.79 2j0sA1 VAL 159 HG23 0.07 0.02 -0.22 -0.04 0.95 0.77 2j0sA1 VAL 160 H 0.04 0.62 0.29 -0.55 8.24 8.65 2j0sA1 VAL 160 HA 0.06 0.20 0.93 -0.75 4.13 4.56 2j0sA1 VAL 160 HB 0.03 0.03 0.14 -0.04 2.12 2.28 2j0sA1 VAL 160 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.71 2j0sA1 VAL 160 HG23 0.07 0.02 -0.13 -0.04 0.95 0.86 2j0sA1 ALA 161 H -0.01 0.71 0.29 -0.55 8.40 8.85 2j0sA1 ALA 161 HA -0.00 0.30 0.98 -0.75 4.34 4.86 2j0sA1 ALA 161 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.36 2j0sA1 GLY 162 H -0.03 0.74 0.39 -0.55 8.43 8.98 2j0sA1 GLY 162 HA2 -0.04 -0.03 0.55 -0.51 4.01 3.97 2j0sA1 GLY 162 HA3 -0.03 0.13 0.37 -0.51 4.01 3.97 2j0sA1 THR 163 H -0.01 0.40 0.34 -0.55 8.28 8.46 2j0sA1 THR 163 HA -0.04 0.41 0.92 -0.75 4.39 4.92 2j0sA1 THR 163 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 2j0sA1 THR 163 HG23 -0.01 0.04 -0.33 -0.04 1.22 0.88 2j0sA1 PRO 164 HA 0.04 0.13 0.22 -0.51 4.44 4.31 2j0sA1 PRO 164 HB2 0.15 0.01 -0.08 -0.04 2.28 2.32 2j0sA1 PRO 164 HB3 0.04 0.16 -0.10 -0.04 2.02 2.08 2j0sA1 PRO 164 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 2j0sA1 PRO 164 HG3 -0.12 0.09 -0.01 -0.04 2.03 1.95 2j0sA1 PRO 164 HD2 0.13 0.04 0.18 -0.04 3.68 3.98 2j0sA1 PRO 164 HD3 -0.11 0.36 0.29 -0.04 3.65 4.15 2j0sA1 GLY 165 H 0.10 0.05 -0.21 -0.55 8.43 7.82 2j0sA1 GLY 165 HA2 0.13 0.19 0.49 -0.51 4.01 4.31 2j0sA1 GLY 165 HA3 0.09 0.01 0.30 -0.51 4.01 3.90 2j0sA1 ARG 166 H 0.05 0.03 -0.07 -0.55 8.46 7.92 2j0sA1 ARG 166 HA 0.03 0.10 0.33 -0.75 4.34 4.05 2j0sA1 ARG 166 HB2 0.02 -0.11 -0.20 -0.04 1.90 1.58 2j0sA1 ARG 166 HB3 0.02 0.10 -0.14 -0.04 1.80 1.74 2j0sA1 ARG 166 HG2 0.00 0.05 -0.53 -0.04 1.67 1.15 2j0sA1 ARG 166 HG3 0.01 0.05 -0.50 -0.04 1.67 1.19 2j0sA1 ARG 166 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 2j0sA1 ARG 166 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 2j0sA1 VAL 167 H 0.05 0.42 -0.16 -0.55 8.24 8.00 2j0sA1 VAL 167 HA 0.02 0.04 0.39 -0.75 4.13 3.83 2j0sA1 VAL 167 HB 0.05 -0.01 -0.05 -0.04 2.12 2.07 2j0sA1 VAL 167 HG13 0.04 0.03 -0.24 -0.04 0.97 0.76 2j0sA1 VAL 167 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 2j0sA1 PHE 168 H 0.19 0.39 -0.28 -0.55 8.34 8.08 2j0sA1 PHE 168 HA -0.06 0.10 0.36 -0.75 4.62 4.26 2j0sA1 PHE 168 HB2 0.00 0.08 0.10 -0.04 3.15 3.29 2j0sA1 PHE 168 HB3 -0.00 0.06 0.11 -0.04 3.06 3.18 2j0sA1 PHE 168 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.13 2j0sA1 PHE 168 HE2 0.07 0.07 -0.01 -0.04 7.38 7.47 2j0sA1 PHE 168 HZ 0.11 0.01 0.00 -0.04 7.32 7.40 2j0sA1 ASP 169 H 0.04 0.30 -0.34 -0.55 8.40 7.85 2j0sA1 ASP 169 HA -0.19 0.06 0.48 -0.75 4.63 4.22 2j0sA1 ASP 169 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 2j0sA1 ASP 169 HB3 -0.02 0.11 0.15 -0.04 2.70 2.90 2j0sA1 MET 170 H -0.05 0.47 -0.21 -0.55 8.47 8.14 2j0sA1 MET 170 HA -0.07 0.02 0.36 -0.75 4.52 4.09 2j0sA1 MET 170 HB2 -0.01 0.16 0.08 -0.04 2.15 2.33 2j0sA1 MET 170 HB3 -0.02 -0.09 -0.01 -0.04 2.03 1.87 2j0sA1 MET 170 HG2 -0.00 0.25 0.03 -0.04 2.63 2.87 2j0sA1 MET 170 HG3 0.03 -0.05 -0.09 -0.04 2.56 2.40 2j0sA1 MET 170 HE3 0.02 0.00 -0.20 -0.04 2.10 1.88 2j0sA1 ILE 171 H -0.13 0.40 -0.18 -0.55 8.25 7.78 2j0sA1 ILE 171 HA -0.16 0.29 0.72 -0.75 4.18 4.28 2j0sA1 ILE 171 HB -0.23 0.01 0.16 -0.04 1.89 1.79 2j0sA1 ILE 171 HG12 -0.05 0.08 -0.03 -0.04 1.49 1.44 2j0sA1 ILE 171 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.14 2j0sA1 ILE 171 HG23 -0.51 0.02 -0.07 -0.04 0.93 0.33 2j0sA1 ILE 171 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 2j0sA1 ARG 172 H -0.49 0.64 -0.04 -0.55 8.46 8.02 2j0sA1 ARG 172 HA -0.43 0.04 0.36 -0.75 4.34 3.55 2j0sA1 ARG 172 HB2 -0.51 0.11 0.25 -0.04 1.90 1.72 2j0sA1 ARG 172 HB3 -0.28 -0.06 -0.00 -0.04 1.80 1.42 2j0sA1 ARG 172 HG2 -0.30 -0.03 0.06 -0.04 1.67 1.36 2j0sA1 ARG 172 HG3 -0.82 0.02 0.06 -0.04 1.67 0.90 2j0sA1 ARG 172 HD2 -0.38 -0.03 -0.01 -0.04 3.22 2.76 2j0sA1 ARG 172 HD3 -1.13 0.02 -0.06 -0.04 3.22 2.01 2j0sA1 ARG 173 H -0.17 0.24 -0.40 -0.55 8.46 7.58 2j0sA1 ARG 173 HA -0.10 0.20 0.83 -0.75 4.34 4.52 2j0sA1 ARG 173 HB2 -0.06 -0.03 0.13 -0.04 1.90 1.90 2j0sA1 ARG 173 HB3 -0.09 -0.03 0.00 -0.04 1.80 1.64 2j0sA1 ARG 173 HG2 -0.08 0.14 0.04 -0.04 1.67 1.72 2j0sA1 ARG 173 HG3 -0.06 -0.03 -0.11 -0.04 1.67 1.44 2j0sA1 ARG 173 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.98 2j0sA1 ARG 173 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2j0sA1 ARG 174 H -0.13 0.50 -0.41 -0.55 8.46 7.86 2j0sA1 ARG 174 HA -0.08 0.14 0.23 -0.75 4.34 3.89 2j0sA1 ARG 174 HB2 -0.05 0.09 -0.10 -0.04 1.90 1.81 2j0sA1 ARG 174 HB3 -0.04 -0.05 0.11 -0.04 1.80 1.78 2j0sA1 ARG 174 HG2 -0.06 0.08 -0.04 -0.04 1.67 1.61 2j0sA1 ARG 174 HG3 -0.07 -0.01 -0.35 -0.04 1.67 1.20 2j0sA1 ARG 174 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 2j0sA1 ARG 174 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2j0sA1 SER 175 H -0.07 0.24 -0.25 -0.55 8.46 7.84 2j0sA1 SER 175 HA -0.03 0.14 0.66 -0.75 4.49 4.51 2j0sA1 SER 175 HB2 -0.04 -0.01 0.01 -0.04 3.95 3.87 2j0sA1 SER 175 HB3 -0.02 -0.09 -0.07 -0.04 3.93 3.71 2j0sA1 LEU 176 H -0.05 0.39 -0.07 -0.55 8.37 8.10 2j0sA1 LEU 176 HA -0.01 0.15 0.78 -0.75 4.35 4.51 2j0sA1 LEU 176 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.47 2j0sA1 LEU 176 HB3 -0.03 -0.05 -0.19 -0.04 1.64 1.32 2j0sA1 LEU 176 HG -0.01 0.04 -0.38 -0.04 1.64 1.24 2j0sA1 LEU 176 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 2j0sA1 LEU 176 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2j0sA1 ARG 177 H -0.02 0.27 0.02 -0.55 8.46 8.17 2j0sA1 ARG 177 HA -0.02 0.25 0.78 -0.75 4.34 4.59 2j0sA1 ARG 177 HB2 -0.01 -0.14 0.07 -0.04 1.90 1.77 2j0sA1 ARG 177 HB3 -0.02 0.09 0.05 -0.04 1.80 1.88 2j0sA1 ARG 177 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.63 2j0sA1 ARG 177 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.56 2j0sA1 ARG 177 HD2 -0.03 0.09 -0.32 -0.04 3.22 2.92 2j0sA1 ARG 177 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 2j0sA1 THR 178 H 0.00 0.15 0.16 -0.55 8.28 8.04 2j0sA1 THR 178 HA 0.00 0.18 0.19 -0.75 4.39 4.01 2j0sA1 THR 178 HB 0.01 0.01 0.07 -0.04 4.32 4.37 2j0sA1 THR 178 HG23 0.02 0.01 -0.21 -0.04 1.22 0.99 2j0sA1 ARG 179 H -0.00 0.05 0.05 -0.55 8.46 8.00 2j0sA1 ARG 179 HA -0.00 0.12 0.21 -0.75 4.34 3.91 2j0sA1 ARG 179 HB2 -0.00 0.04 0.08 -0.04 1.90 1.99 2j0sA1 ARG 179 HB3 0.00 -0.04 0.12 -0.04 1.80 1.84 2j0sA1 ARG 179 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.57 2j0sA1 ARG 179 HG3 -0.00 0.09 -0.16 -0.04 1.67 1.55 2j0sA1 ARG 179 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.14 2j0sA1 ARG 179 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2j0sA1 ALA 180 H -0.00 0.03 -0.34 -0.55 8.40 7.54 2j0sA1 ALA 180 HA 0.00 0.13 0.63 -0.75 4.34 4.35 2j0sA1 ALA 180 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 2j0sA1 ILE 181 H 0.00 0.55 -0.22 -0.55 8.25 8.03 2j0sA1 ILE 181 HA 0.01 -0.09 0.48 -0.75 4.18 3.83 2j0sA1 ILE 181 HB -0.01 0.16 0.16 -0.04 1.89 2.16 2j0sA1 ILE 181 HG12 0.01 -0.12 -0.39 -0.04 1.49 0.95 2j0sA1 ILE 181 HG13 0.00 0.06 -0.01 -0.04 1.21 1.22 2j0sA1 ILE 181 HG23 -0.00 -0.05 -0.28 -0.04 0.93 0.55 2j0sA1 ILE 181 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 2j0sA1 LYS 182 H 0.01 0.55 0.42 -0.55 8.42 8.86 2j0sA1 LYS 182 HA 0.00 0.21 0.87 -0.75 4.32 4.65 2j0sA1 LYS 182 HB2 0.02 0.03 0.15 -0.04 1.87 2.02 2j0sA1 LYS 182 HB3 0.01 -0.04 0.17 -0.04 1.79 1.89 2j0sA1 LYS 182 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2j0sA1 LYS 182 HG3 0.01 0.22 0.07 -0.04 1.46 1.72 2j0sA1 LYS 182 HD2 0.02 0.01 0.10 -0.04 1.69 1.77 2j0sA1 LYS 182 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 2j0sA1 LYS 182 HE2 0.01 -0.08 0.08 -0.04 2.99 2.96 2j0sA1 LYS 182 HE3 0.02 0.15 0.13 -0.04 2.99 3.25 2j0sA1 MET 183 H 0.01 0.16 0.14 -0.55 8.47 8.23 2j0sA1 MET 183 HA 0.02 0.32 1.03 -0.75 4.52 5.13 2j0sA1 MET 183 HB2 0.02 0.08 -0.14 -0.04 2.15 2.06 2j0sA1 MET 183 HB3 0.01 -0.15 0.16 -0.04 2.03 2.01 2j0sA1 MET 183 HG2 0.00 -0.08 -0.25 -0.04 2.63 2.26 2j0sA1 MET 183 HG3 0.02 0.11 -0.05 -0.04 2.56 2.60 2j0sA1 MET 183 HE3 0.03 0.04 -0.07 -0.04 2.10 2.06 2j0sA1 LEU 184 H 0.02 0.91 0.29 -0.55 8.37 9.05 2j0sA1 LEU 184 HA -0.01 0.23 1.00 -0.75 4.35 4.81 2j0sA1 LEU 184 HB2 0.02 0.04 -0.00 -0.04 1.64 1.66 2j0sA1 LEU 184 HB3 0.06 0.03 0.10 -0.04 1.64 1.79 2j0sA1 LEU 184 HG -0.00 -0.10 -0.38 -0.04 1.64 1.12 2j0sA1 LEU 184 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 2j0sA1 LEU 184 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.86 2j0sA1 VAL 185 H -0.08 0.79 0.37 -0.55 8.24 8.77 2j0sA1 VAL 185 HA -0.14 0.31 1.09 -0.75 4.13 4.64 2j0sA1 VAL 185 HB -0.36 -0.12 0.11 -0.04 2.12 1.71 2j0sA1 VAL 185 HG13 -0.96 -0.03 -0.21 -0.04 0.97 -0.28 2j0sA1 VAL 185 HG23 -0.12 0.03 -0.19 -0.04 0.95 0.63 2j0sA1 LEU 186 H -0.13 0.65 0.29 -0.55 8.37 8.64 2j0sA1 LEU 186 HA -0.15 0.22 0.97 -0.75 4.35 4.64 2j0sA1 LEU 186 HB2 -0.06 -0.09 0.24 -0.04 1.64 1.69 2j0sA1 LEU 186 HB3 -0.10 -0.04 0.00 -0.04 1.64 1.46 2j0sA1 LEU 186 HG -0.05 0.08 -0.12 -0.04 1.64 1.50 2j0sA1 LEU 186 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 2j0sA1 LEU 186 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.64 2j0sA1 ASP 187 H -0.19 0.52 0.14 -0.55 8.40 8.33 2j0sA1 ASP 187 HA -0.04 0.08 0.78 -0.75 4.63 4.70 2j0sA1 ASP 187 HB2 -0.09 0.06 -0.00 -0.04 2.71 2.64 2j0sA1 ASP 187 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 2j0sA1 GLU 188 H 0.04 0.17 0.23 -0.55 8.60 8.49 2j0sA1 GLU 188 HA -0.01 -0.10 0.48 -0.75 4.29 3.91 2j0sA1 GLU 188 HB2 -0.11 0.21 0.28 -0.04 2.09 2.43 2j0sA1 GLU 188 HB3 -0.12 -0.11 0.23 -0.04 1.99 1.95 2j0sA1 GLU 188 HG2 -0.02 0.00 -0.32 -0.04 2.34 1.95 2j0sA1 GLU 188 HG3 -0.07 0.00 -0.09 -0.04 2.34 2.14 2j0sA1 ALA 189 H -0.00 0.57 0.03 -0.55 8.40 8.45 2j0sA1 ALA 189 HA -0.06 0.10 -0.09 -0.75 4.34 3.54 2j0sA1 ALA 189 HB3 -0.00 0.08 0.01 -0.04 1.41 1.46 2j0sA1 ASP 190 H 0.02 0.09 -0.19 -0.55 8.40 7.78 2j0sA1 ASP 190 HA 0.02 0.15 0.46 -0.75 4.63 4.51 2j0sA1 ASP 190 HB2 0.05 -0.05 -0.01 -0.04 2.71 2.66 2j0sA1 ASP 190 HB3 0.05 0.14 0.10 -0.04 2.70 2.95 2j0sA1 GLU 191 H -0.02 0.18 -0.13 -0.55 8.60 8.09 2j0sA1 GLU 191 HA 0.06 -0.02 0.54 -0.75 4.29 4.12 2j0sA1 GLU 191 HB2 -0.02 -0.09 0.10 -0.04 2.09 2.04 2j0sA1 GLU 191 HB3 -0.06 0.22 0.21 -0.04 1.99 2.32 2j0sA1 GLU 191 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 2j0sA1 GLU 191 HG3 0.06 0.07 -0.20 -0.04 2.34 2.23 2j0sA1 MET 192 H -0.07 0.42 -0.20 -0.55 8.47 8.07 2j0sA1 MET 192 HA -0.24 -0.03 0.19 -0.75 4.52 3.69 2j0sA1 MET 192 HB2 -0.11 0.11 -0.06 -0.04 2.15 2.04 2j0sA1 MET 192 HB3 -0.18 0.00 -0.03 -0.04 2.03 1.78 2j0sA1 MET 192 HG2 -0.19 0.15 -0.18 -0.04 2.63 2.37 2j0sA1 MET 192 HG3 -0.20 0.08 -0.16 -0.04 2.56 2.24 2j0sA1 MET 192 HE3 -0.32 0.04 -0.39 -0.04 2.10 1.38 2j0sA1 LEU 193 H 0.01 0.22 -0.62 -0.55 8.37 7.44 2j0sA1 LEU 193 HA -0.01 0.18 0.80 -0.75 4.35 4.56 2j0sA1 LEU 193 HB2 0.02 -0.01 0.03 -0.04 1.64 1.65 2j0sA1 LEU 193 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 2j0sA1 LEU 193 HG -0.04 0.03 -0.18 -0.04 1.64 1.41 2j0sA1 LEU 193 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.89 2j0sA1 LEU 193 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.54 2j0sA1 ASN 194 H 0.08 0.34 -0.26 -0.55 8.53 8.15 2j0sA1 ASN 194 HA 0.03 0.00 0.59 -0.75 4.76 4.63 2j0sA1 ASN 194 HB2 0.04 0.00 0.17 -0.04 2.88 3.05 2j0sA1 ASN 194 HB3 0.06 0.00 0.21 -0.04 2.79 3.02 2j0sA1 ASN 194 HD21 0.08 -0.03 0.03 -0.04 7.03 7.08 2j0sA1 ASN 194 HD22 0.07 -0.04 0.07 -0.04 7.74 7.81 2j0sA1 LYS 195 H 0.01 0.18 0.16 -0.55 8.42 8.21 2j0sA1 LYS 195 HA -0.00 0.14 0.32 -0.75 4.32 4.02 2j0sA1 GLY 196 H -0.04 0.01 -0.20 -0.55 8.43 7.65 2j0sA1 GLY 196 HA2 -0.13 0.10 0.45 -0.51 4.01 3.92 2j0sA1 GLY 196 HA3 -0.21 -0.02 0.27 -0.51 4.01 3.53 2j0sA1 PHE 197 H 0.08 0.30 -0.27 -0.55 8.34 7.90 2j0sA1 PHE 197 HA -0.03 0.15 0.81 -0.75 4.62 4.79 2j0sA1 PHE 197 HB2 -0.03 0.10 0.03 -0.04 3.15 3.21 2j0sA1 PHE 197 HB3 -0.04 0.16 0.02 -0.04 3.06 3.16 2j0sA1 PHE 197 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.21 2j0sA1 PHE 197 HE2 -0.01 -0.07 0.01 -0.04 7.38 7.26 2j0sA1 PHE 197 HZ -0.01 0.16 0.12 -0.04 7.32 7.55 2j0sA1 LYS 198 H 0.06 0.47 -0.05 -0.55 8.42 8.35 2j0sA1 LYS 198 HA -0.01 0.17 0.29 -0.75 4.32 4.02 2j0sA1 LYS 198 HB2 0.00 0.11 -0.18 -0.04 1.87 1.77 2j0sA1 LYS 198 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 2j0sA1 LYS 198 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.27 2j0sA1 LYS 198 HG3 -0.05 0.05 0.04 -0.04 1.46 1.46 2j0sA1 LYS 198 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 2j0sA1 LYS 198 HD3 -0.07 -0.02 -0.10 -0.04 1.68 1.46 2j0sA1 LYS 198 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 2j0sA1 LYS 198 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2j0sA1 GLU 199 H 0.01 0.17 -0.18 -0.55 8.60 8.05 2j0sA1 GLU 199 HA 0.04 0.11 0.46 -0.75 4.29 4.14 2j0sA1 GLU 199 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 2j0sA1 GLU 199 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 2j0sA1 GLU 199 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2j0sA1 GLU 199 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 2j0sA1 GLN 200 H 0.03 0.21 -0.35 -0.55 8.47 7.82 2j0sA1 GLN 200 HA -0.11 0.09 0.57 -0.75 4.36 4.16 2j0sA1 GLN 200 HB2 0.17 0.17 0.14 -0.04 2.15 2.60 2j0sA1 GLN 200 HB3 0.07 -0.08 -0.03 -0.04 2.02 1.93 2j0sA1 GLN 200 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 2j0sA1 GLN 200 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2j0sA1 GLN 200 HE21 -0.31 -0.14 0.02 -0.04 6.97 6.50 2j0sA1 GLN 200 HE22 -0.17 0.49 0.23 -0.04 7.69 8.20 2j0sA1 ILE 201 H 0.02 0.53 -0.03 -0.55 8.25 8.22 2j0sA1 ILE 201 HA -0.03 0.00 0.52 -0.75 4.18 3.92 2j0sA1 ILE 201 HB -0.06 0.16 0.12 -0.04 1.89 2.07 2j0sA1 ILE 201 HG12 -0.11 0.05 -0.06 -0.04 1.49 1.34 2j0sA1 ILE 201 HG13 -0.09 -0.05 -0.02 -0.04 1.21 1.00 2j0sA1 ILE 201 HG23 -0.15 -0.00 -0.19 -0.04 0.93 0.55 2j0sA1 ILE 201 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 2j0sA1 TYR 202 H 0.05 0.46 -0.11 -0.55 8.29 8.13 2j0sA1 TYR 202 HA -0.08 0.07 0.44 -0.75 4.56 4.23 2j0sA1 TYR 202 HB2 -0.14 0.03 0.07 -0.04 3.06 2.98 2j0sA1 TYR 202 HB3 -0.09 0.02 0.10 -0.04 2.98 2.97 2j0sA1 TYR 202 HD2 -0.13 -0.01 -0.02 -0.04 7.15 6.94 2j0sA1 TYR 202 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2j0sA1 ASP 203 H -0.14 0.38 -0.25 -0.55 8.40 7.84 2j0sA1 ASP 203 HA -0.31 0.03 0.36 -0.75 4.63 3.96 2j0sA1 ASP 203 HB2 -0.60 0.12 0.13 -0.04 2.71 2.32 2j0sA1 ASP 203 HB3 -1.87 -0.03 -0.01 -0.04 2.70 0.74 2j0sA1 VAL 204 H -0.12 0.22 -0.50 -0.55 8.24 7.29 2j0sA1 VAL 204 HA 0.18 0.07 0.55 -0.75 4.13 4.18 2j0sA1 VAL 204 HB 0.02 0.12 0.12 -0.04 2.12 2.33 2j0sA1 VAL 204 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 2j0sA1 VAL 204 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.91 2j0sA1 TYR 205 H 0.09 0.50 0.01 -0.55 8.29 8.34 2j0sA1 TYR 205 HA -0.01 0.00 0.26 -0.75 4.56 4.06 2j0sA1 TYR 205 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.08 2j0sA1 TYR 205 HB3 -0.05 0.05 0.18 -0.04 2.98 3.12 2j0sA1 TYR 205 HD2 0.06 -0.03 -0.12 -0.04 7.15 7.01 2j0sA1 TYR 205 HE2 0.14 0.03 -0.04 -0.04 6.85 6.94 2j0sA1 ARG 206 H -0.17 0.47 -0.23 -0.55 8.46 7.98 2j0sA1 ARG 206 HA -0.10 0.04 0.22 -0.75 4.34 3.75 2j0sA1 ARG 206 HB2 -0.31 -0.01 -0.01 -0.04 1.90 1.53 2j0sA1 ARG 206 HB3 -0.31 -0.06 0.06 -0.04 1.80 1.45 2j0sA1 ARG 206 HG2 -1.03 0.07 -0.02 -0.04 1.67 0.64 2j0sA1 ARG 206 HG3 -0.27 0.12 -0.04 -0.04 1.67 1.43 2j0sA1 ARG 206 HD2 -0.19 -0.02 -0.03 -0.04 3.22 2.94 2j0sA1 ARG 206 HD3 -0.27 -0.01 -0.05 -0.04 3.22 2.85 2j0sA1 TYR 207 H 0.11 0.36 -0.49 -0.55 8.29 7.73 2j0sA1 TYR 207 HA -0.03 0.09 0.74 -0.75 4.56 4.60 2j0sA1 TYR 207 HB2 0.04 0.13 0.07 -0.04 3.06 3.25 2j0sA1 TYR 207 HB3 0.01 -0.08 0.13 -0.04 2.98 3.00 2j0sA1 TYR 207 HD2 0.09 0.14 0.05 -0.04 7.15 7.39 2j0sA1 TYR 207 HE2 0.16 -0.04 -0.01 -0.04 6.85 6.92 2j0sA1 LEU 208 H -0.11 0.54 -0.19 -0.55 8.37 8.07 2j0sA1 LEU 208 HA -0.02 0.06 0.66 -0.75 4.35 4.31 2j0sA1 LEU 208 HB2 -0.28 0.11 0.06 -0.04 1.64 1.49 2j0sA1 LEU 208 HB3 -0.11 0.05 -0.00 -0.04 1.64 1.53 2j0sA1 LEU 208 HG -0.03 0.10 -0.18 -0.04 1.64 1.49 2j0sA1 LEU 208 HD13 -0.06 -0.05 -0.12 -0.04 0.93 0.66 2j0sA1 LEU 208 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.66 2j0sA1 PRO 209 HA -0.04 0.04 0.38 -0.51 4.44 4.32 2j0sA1 PRO 209 HB2 -0.02 0.13 -0.05 -0.04 2.28 2.30 2j0sA1 PRO 209 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.04 2j0sA1 PRO 209 HG2 -0.01 0.27 0.08 -0.04 2.03 2.32 2j0sA1 PRO 209 HG3 -0.01 -0.11 -0.00 -0.04 2.03 1.87 2j0sA1 PRO 209 HD2 -0.04 0.07 0.11 -0.04 3.68 3.78 2j0sA1 PRO 209 HD3 -0.02 0.03 0.19 -0.04 3.65 3.81 2j0sA1 PRO 210 HA -0.04 0.04 0.52 -0.51 4.44 4.45 2j0sA1 PRO 210 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 2j0sA1 PRO 210 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2j0sA1 PRO 210 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2j0sA1 PRO 210 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2j0sA1 PRO 210 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 2j0sA1 PRO 210 HD3 -0.03 0.12 0.19 -0.04 3.65 3.90 2j0sA1 ALA 211 H 0.00 0.07 0.15 -0.55 8.40 8.08 2j0sA1 ALA 211 HA 0.02 -0.01 0.28 -0.75 4.34 3.87 2j0sA1 ALA 211 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2j0sA1 THR 212 H -0.04 0.16 -0.28 -0.55 8.28 7.58 2j0sA1 THR 212 HA -0.00 0.16 0.50 -0.75 4.39 4.29 2j0sA1 THR 212 HB -0.08 -0.10 -0.06 -0.04 4.32 4.04 2j0sA1 THR 212 HG23 -0.01 -0.04 -0.43 -0.04 1.22 0.71 2j0sA1 GLN 213 H 0.02 0.68 0.25 -0.55 8.47 8.87 2j0sA1 GLN 213 HA 0.04 0.02 0.59 -0.75 4.36 4.26 2j0sA1 GLN 213 HB2 0.03 0.11 0.13 -0.04 2.15 2.38 2j0sA1 GLN 213 HB3 0.02 0.11 0.31 -0.04 2.02 2.42 2j0sA1 GLN 213 HG2 0.03 -0.15 -0.39 -0.04 2.40 1.85 2j0sA1 GLN 213 HG3 0.03 0.04 -0.37 -0.04 2.39 2.05 2j0sA1 GLN 213 HE21 0.03 0.39 0.18 -0.04 6.97 7.53 2j0sA1 GLN 213 HE22 0.03 0.68 -0.05 -0.04 7.69 8.31 2j0sA1 VAL 214 H 0.07 0.15 0.25 -0.55 8.24 8.16 2j0sA1 VAL 214 HA 0.08 0.26 0.96 -0.75 4.13 4.67 2j0sA1 VAL 214 HB 0.15 -0.08 0.17 -0.04 2.12 2.32 2j0sA1 VAL 214 HG13 0.24 -0.03 -0.13 -0.04 0.97 1.01 2j0sA1 VAL 214 HG23 0.28 0.09 -0.06 -0.04 0.95 1.21 2j0sA1 VAL 215 H 0.01 0.65 0.37 -0.55 8.24 8.72 2j0sA1 VAL 215 HA 0.02 0.23 1.04 -0.75 4.13 4.66 2j0sA1 VAL 215 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 2j0sA1 VAL 215 HG13 0.01 -0.05 -0.20 -0.04 0.97 0.70 2j0sA1 VAL 215 HG23 0.03 0.02 -0.18 -0.04 0.95 0.77 2j0sA1 LEU 216 H 0.02 0.76 0.39 -0.55 8.37 8.99 2j0sA1 LEU 216 HA -0.02 0.17 1.02 -0.75 4.35 4.77 2j0sA1 LEU 216 HB2 0.02 -0.05 0.17 -0.04 1.64 1.73 2j0sA1 LEU 216 HB3 0.02 -0.11 0.02 -0.04 1.64 1.53 2j0sA1 LEU 216 HG 0.08 0.09 -0.12 -0.04 1.64 1.65 2j0sA1 LEU 216 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 2j0sA1 LEU 216 HD23 0.12 0.02 -0.17 -0.04 0.89 0.81 2j0sA1 ILE 217 H -0.02 0.56 0.34 -0.55 8.25 8.59 2j0sA1 ILE 217 HA 0.06 0.42 0.91 -0.75 4.18 4.82 2j0sA1 ILE 217 HB 0.07 0.04 -0.04 -0.04 1.89 1.93 2j0sA1 ILE 217 HG12 0.24 -0.05 -0.09 -0.04 1.49 1.54 2j0sA1 ILE 217 HG13 0.11 0.13 0.08 -0.04 1.21 1.50 2j0sA1 ILE 217 HG23 0.22 -0.07 -0.22 -0.04 0.93 0.82 2j0sA1 ILE 217 HD13 0.14 0.03 -0.29 -0.04 0.88 0.72 2j0sA1 SER 218 H 0.06 0.70 0.30 -0.55 8.46 8.98 2j0sA1 SER 218 HA 0.11 -0.05 0.39 -0.75 4.49 4.18 2j0sA1 SER 218 HB2 0.05 -0.19 0.10 -0.04 3.95 3.87 2j0sA1 SER 218 HB3 0.07 0.28 -0.05 -0.04 3.93 4.18 2j0sA1 ALA 219 H 0.23 0.07 0.17 -0.55 8.40 8.33 2j0sA1 ALA 219 HA 0.02 0.36 0.77 -0.75 4.34 4.73 2j0sA1 ALA 219 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.29 2j0sA1 THR 220 H 0.20 -0.04 -0.07 -0.55 8.28 7.82 2j0sA1 THR 220 HA 0.09 0.27 0.81 -0.75 4.39 4.81 2j0sA1 THR 220 HB 0.17 0.00 -0.05 -0.04 4.32 4.40 2j0sA1 THR 220 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 2j0sA1 LEU 221 H 0.09 0.27 -0.11 -0.55 8.37 8.07 2j0sA1 LEU 221 HA 0.04 0.09 0.64 -0.75 4.35 4.37 2j0sA1 LEU 221 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 2j0sA1 LEU 221 HB3 -0.03 0.06 -0.05 -0.04 1.64 1.57 2j0sA1 LEU 221 HG 0.04 -0.05 -0.61 -0.04 1.64 0.98 2j0sA1 LEU 221 HD13 -0.01 0.03 -0.30 -0.04 0.93 0.61 2j0sA1 LEU 221 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75 2j0sA1 PRO 222 HA 0.12 0.14 0.51 -0.51 4.44 4.70 2j0sA1 PRO 222 HB2 0.07 -0.07 -0.02 -0.04 2.28 2.22 2j0sA1 PRO 222 HB3 0.09 0.07 0.11 -0.04 2.02 2.26 2j0sA1 PRO 222 HG2 0.07 0.05 -0.01 -0.04 2.03 2.11 2j0sA1 PRO 222 HG3 0.11 0.04 -0.00 -0.04 2.03 2.13 2j0sA1 PRO 222 HD2 0.06 0.12 0.03 -0.04 3.68 3.85 2j0sA1 PRO 222 HD3 0.10 0.06 -0.32 -0.04 3.65 3.45 2j0sA1 HIS 223 H 0.20 0.17 0.19 -0.55 8.41 8.43 2j0sA1 HIS 223 HA 0.04 0.14 0.35 -0.75 4.63 4.40 2j0sA1 HIS 223 HB2 0.11 0.03 0.15 -0.04 3.26 3.51 2j0sA1 HIS 223 HB3 0.09 -0.03 0.14 -0.04 3.20 3.35 2j0sA1 HIS 223 HD2 0.23 -0.05 0.03 -0.04 6.97 7.14 2j0sA1 HIS 223 HE1 0.13 0.20 0.07 -0.04 7.75 8.09 2j0sA1 GLU 224 H 0.15 0.04 -0.13 -0.55 8.60 8.11 2j0sA1 GLU 224 HA 0.13 0.15 0.31 -0.75 4.29 4.13 2j0sA1 GLU 224 HB2 0.06 0.09 0.05 -0.04 2.09 2.25 2j0sA1 GLU 224 HB3 0.10 0.03 0.07 -0.04 1.99 2.14 2j0sA1 GLU 224 HG2 0.06 -0.17 -0.04 -0.04 2.34 2.15 2j0sA1 GLU 224 HG3 0.04 0.06 -0.21 -0.04 2.34 2.19 2j0sA1 ILE 225 H 0.02 0.10 -0.56 -0.55 8.25 7.26 2j0sA1 ILE 225 HA 0.01 0.13 0.60 -0.75 4.18 4.17 2j0sA1 ILE 225 HB -0.01 0.16 -0.03 -0.04 1.89 1.97 2j0sA1 ILE 225 HG12 0.03 -0.13 -0.08 -0.04 1.49 1.27 2j0sA1 ILE 225 HG13 0.03 -0.10 -0.01 -0.04 1.21 1.10 2j0sA1 ILE 225 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 2j0sA1 ILE 225 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 2j0sA1 LEU 226 H -0.18 0.37 -0.12 -0.55 8.37 7.89 2j0sA1 LEU 226 HA -0.36 0.01 0.28 -0.75 4.35 3.52 2j0sA1 LEU 226 HB2 -0.88 0.12 0.09 -0.04 1.64 0.93 2j0sA1 LEU 226 HB3 -1.65 -0.02 -0.01 -0.04 1.64 -0.07 2j0sA1 LEU 226 HG -0.24 0.12 -0.12 -0.04 1.64 1.36 2j0sA1 LEU 226 HD13 -0.31 -0.02 -0.10 -0.04 0.93 0.46 2j0sA1 LEU 226 HD23 -0.27 -0.02 -0.14 -0.04 0.89 0.42 2j0sA1 GLU 227 H -0.14 0.37 -0.36 -0.55 8.60 7.92 2j0sA1 GLU 227 HA 0.11 0.07 0.40 -0.75 4.29 4.11 2j0sA1 GLU 227 HB2 0.04 0.11 -0.02 -0.04 2.09 2.18 2j0sA1 GLU 227 HB3 0.07 -0.03 -0.07 -0.04 1.99 1.92 2j0sA1 GLU 227 HG2 0.20 0.18 -0.12 -0.04 2.34 2.55 2j0sA1 GLU 227 HG3 0.05 0.15 -0.09 -0.04 2.34 2.41 2j0sA1 MET 228 H -0.06 0.39 -0.43 -0.55 8.47 7.83 2j0sA1 MET 228 HA -0.02 0.18 0.70 -0.75 4.52 4.63 2j0sA1 MET 228 HB2 0.05 -0.03 0.09 -0.04 2.15 2.22 2j0sA1 MET 228 HB3 0.02 0.02 0.02 -0.04 2.03 2.05 2j0sA1 MET 228 HG2 0.03 0.30 0.14 -0.04 2.63 3.06 2j0sA1 MET 228 HG3 0.18 -0.04 -0.20 -0.04 2.56 2.46 2j0sA1 MET 228 HE3 0.02 0.00 -0.03 -0.04 2.10 2.06 2j0sA1 THR 229 H -0.18 0.29 -0.24 -0.55 8.28 7.61 2j0sA1 THR 229 HA -0.96 0.04 0.20 -0.75 4.39 2.91 2j0sA1 THR 229 HB -0.43 -0.01 -0.03 -0.04 4.32 3.82 2j0sA1 THR 229 HG23 -0.14 0.02 -0.05 -0.04 1.22 1.01 2j0sA1 ASN 230 H -0.16 0.18 -0.38 -0.55 8.53 7.63 2j0sA1 ASN 230 HA -0.14 0.12 0.42 -0.75 4.76 4.41 2j0sA1 ASN 230 HB2 -0.05 0.01 0.10 -0.04 2.88 2.90 2j0sA1 ASN 230 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.74 2j0sA1 ASN 230 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2j0sA1 ASN 230 HD22 -0.04 -0.00 -0.10 -0.04 7.74 7.56 2j0sA1 LYS 231 H -0.24 0.33 -0.56 -0.55 8.42 7.39 2j0sA1 LYS 231 HA -0.04 0.12 0.55 -0.75 4.32 4.19 2j0sA1 LYS 231 HB2 0.08 0.08 0.05 -0.04 1.87 2.03 2j0sA1 LYS 231 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 2j0sA1 LYS 231 HG2 -0.04 -0.00 -0.01 -0.04 1.46 1.37 2j0sA1 LYS 231 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 2j0sA1 LYS 231 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.62 2j0sA1 LYS 231 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.61 2j0sA1 LYS 231 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2j0sA1 LYS 231 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2j0sA1 PHE 232 H -0.57 0.28 -0.07 -0.55 8.34 7.43 2j0sA1 PHE 232 HA -0.02 0.19 0.64 -0.75 4.62 4.67 2j0sA1 PHE 232 HB2 -0.36 0.01 0.12 -0.04 3.15 2.88 2j0sA1 PHE 232 HB3 -0.35 0.02 -0.15 -0.04 3.06 2.54 2j0sA1 PHE 232 HD2 -0.10 0.01 -0.16 -0.04 7.28 6.99 2j0sA1 PHE 232 HE2 -0.07 -0.04 -0.17 -0.04 7.38 7.06 2j0sA1 PHE 232 HZ -0.07 -0.08 -0.14 -0.04 7.32 6.99 2j0sA1 MET 233 H -0.26 0.30 0.06 -0.55 8.47 8.01 2j0sA1 MET 233 HA 0.01 0.18 0.83 -0.75 4.52 4.79 2j0sA1 MET 233 HB2 -0.26 0.01 -0.11 -0.04 2.15 1.75 2j0sA1 MET 233 HB3 -0.09 -0.02 -0.10 -0.04 2.03 1.78 2j0sA1 MET 233 HG2 0.03 0.12 -0.10 -0.04 2.63 2.64 2j0sA1 MET 233 HG3 -0.72 -0.06 -0.31 -0.04 2.56 1.43 2j0sA1 MET 233 HE3 0.02 0.01 -0.21 -0.04 2.10 1.88 2j0sA1 THR 234 H 0.01 0.22 0.09 -0.55 8.28 8.05 2j0sA1 THR 234 HA -0.01 0.15 0.99 -0.75 4.39 4.76 2j0sA1 THR 234 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 2j0sA1 THR 234 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 2j0sA1 ASP 235 H -0.01 0.14 0.09 -0.55 8.40 8.07 2j0sA1 ASP 235 HA -0.00 -0.00 0.33 -0.75 4.63 4.20 2j0sA1 ASP 235 HB2 0.00 -0.03 0.02 -0.04 2.71 2.65 2j0sA1 ASP 235 HB3 0.00 0.09 -0.02 -0.04 2.70 2.73 2j0sA1 PRO 236 HA -0.00 0.27 0.35 -0.51 4.44 4.55 2j0sA1 PRO 236 HB2 -0.03 0.01 -0.30 -0.04 2.28 1.92 2j0sA1 PRO 236 HB3 -0.04 -0.01 -0.23 -0.04 2.02 1.70 2j0sA1 PRO 236 HG2 -0.02 -0.03 -0.14 -0.04 2.03 1.80 2j0sA1 PRO 236 HG3 -0.08 0.00 -0.19 -0.04 2.03 1.72 2j0sA1 PRO 236 HD2 -0.01 0.04 0.02 -0.04 3.68 3.69 2j0sA1 PRO 236 HD3 -0.04 0.08 -0.32 -0.04 3.65 3.33 2j0sA1 ILE 237 H 0.01 0.93 0.38 -0.55 8.25 9.01 2j0sA1 ILE 237 HA 0.01 0.04 0.81 -0.75 4.18 4.28 2j0sA1 ILE 237 HB 0.02 0.09 0.18 -0.04 1.89 2.13 2j0sA1 ILE 237 HG12 0.01 0.10 0.04 -0.04 1.49 1.60 2j0sA1 ILE 237 HG13 0.02 0.03 0.01 -0.04 1.21 1.22 2j0sA1 ILE 237 HG23 0.02 -0.05 -0.25 -0.04 0.93 0.61 2j0sA1 ILE 237 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.82 2j0sA1 ARG 238 H 0.02 0.13 0.22 -0.55 8.46 8.28 2j0sA1 ARG 238 HA 0.00 0.36 1.11 -0.75 4.34 5.06 2j0sA1 ARG 238 HB2 0.03 0.06 0.12 -0.04 1.90 2.08 2j0sA1 ARG 238 HB3 0.00 -0.04 -0.09 -0.04 1.80 1.62 2j0sA1 ARG 238 HG2 -0.03 0.02 -0.24 -0.04 1.67 1.39 2j0sA1 ARG 238 HG3 0.02 0.09 -0.17 -0.04 1.67 1.57 2j0sA1 ARG 238 HD2 0.14 0.03 -0.02 -0.04 3.22 3.32 2j0sA1 ARG 238 HD3 -0.01 -0.07 -0.12 -0.04 3.22 2.97 2j0sA1 ILE 239 H 0.01 0.78 0.33 -0.55 8.25 8.82 2j0sA1 ILE 239 HA 0.02 0.05 0.80 -0.75 4.18 4.29 2j0sA1 ILE 239 HB 0.02 -0.09 0.22 -0.04 1.89 2.00 2j0sA1 ILE 239 HG12 0.02 0.07 -0.03 -0.04 1.49 1.50 2j0sA1 ILE 239 HG13 0.02 -0.07 -0.61 -0.04 1.21 0.51 2j0sA1 ILE 239 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2j0sA1 ILE 239 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 2j0sA1 LEU 240 H 0.02 0.20 0.09 -0.55 8.37 8.14 2j0sA1 LEU 240 HA 0.02 0.15 0.66 -0.75 4.35 4.42 2j0sA1 LEU 240 HB2 0.04 -0.06 -0.24 -0.04 1.64 1.34 2j0sA1 LEU 240 HB3 0.03 0.05 -0.22 -0.04 1.64 1.46 2j0sA1 LEU 240 HG 0.02 -0.06 -0.51 -0.04 1.64 1.05 2j0sA1 LEU 240 HD13 0.07 -0.01 -0.43 -0.04 0.93 0.52 2j0sA1 LEU 240 HD23 -0.03 0.04 -0.30 -0.04 0.89 0.56 2j0sA1 VAL 241 H 0.03 0.18 0.02 -0.55 8.24 7.92 2j0sA1 VAL 241 HA 0.01 0.16 0.81 -0.75 4.13 4.37 2j0sA1 VAL 241 HB 0.02 -0.04 -0.07 -0.04 2.12 1.99 2j0sA1 VAL 241 HG13 0.00 0.08 -0.29 -0.04 0.97 0.72 2j0sA1 VAL 241 HG23 0.01 -0.02 -0.30 -0.04 0.95 0.60 2j0sA1 LYS 242 H 0.01 0.17 0.04 -0.55 8.42 8.09 2j0sA1 LYS 242 HA 0.02 0.06 0.47 -0.75 4.32 4.11 2j0sA1 LYS 242 HB2 0.00 0.05 0.07 -0.04 1.87 1.96 2j0sA1 LYS 242 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 2j0sA1 LYS 242 HG2 0.01 0.02 0.03 -0.04 1.46 1.49 2j0sA1 LYS 242 HG3 0.02 -0.02 0.01 -0.04 1.46 1.42 2j0sA1 LYS 242 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2j0sA1 LYS 242 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2j0sA1 LYS 242 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2j0sA1 LYS 242 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2j0sA1 ARG 243 H -0.04 0.15 0.18 -0.55 8.46 8.20 2j0sA1 ARG 243 HA 0.09 0.06 0.32 -0.75 4.34 4.06 2j0sA1 ARG 243 HB2 -0.36 0.04 0.01 -0.04 1.90 1.55 2j0sA1 ARG 243 HB3 -0.18 -0.07 0.11 -0.04 1.80 1.62 2j0sA1 ARG 243 HG2 -0.22 -0.11 0.15 -0.04 1.67 1.45 2j0sA1 ARG 243 HG3 -0.30 0.14 0.04 -0.04 1.67 1.51 2j0sA1 ARG 243 HD2 -1.99 0.06 -0.01 -0.04 3.22 1.25 2j0sA1 ARG 243 HD3 -0.80 -0.13 0.04 -0.04 3.22 2.28 2j0sA1 ASP 244 H -0.05 0.01 -0.21 -0.55 8.40 7.60 2j0sA1 ASP 244 HA 0.02 0.40 0.46 -0.75 4.63 4.77 2j0sA1 ASP 244 HB2 -0.01 0.11 0.09 -0.04 2.71 2.86 2j0sA1 ASP 244 HB3 -0.05 0.01 -0.01 -0.04 2.70 2.61 2j0sA1 GLU 245 H 0.01 0.38 -0.58 -0.55 8.60 7.87 2j0sA1 GLU 245 HA -0.00 0.25 0.79 -0.75 4.29 4.58 2j0sA1 GLU 245 HB2 0.00 -0.04 -0.00 -0.04 2.09 2.00 2j0sA1 GLU 245 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.09 2j0sA1 GLU 245 HG2 -0.00 0.14 -0.16 -0.04 2.34 2.28 2j0sA1 GLU 245 HG3 -0.00 -0.15 -0.23 -0.04 2.34 1.91 2j0sA1 LEU 246 H 0.03 0.37 -0.15 -0.55 8.37 8.08 2j0sA1 LEU 246 HA -0.02 0.05 0.48 -0.75 4.35 4.10 2j0sA1 LEU 246 HB2 0.05 0.03 0.01 -0.04 1.64 1.69 2j0sA1 LEU 246 HB3 -0.03 0.08 0.10 -0.04 1.64 1.75 2j0sA1 LEU 246 HG -0.12 -0.08 -0.09 -0.04 1.64 1.32 2j0sA1 LEU 246 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 2j0sA1 LEU 246 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.90 2j0sA1 THR 247 H -0.04 0.18 -0.07 -0.55 8.28 7.81 2j0sA1 THR 247 HA -0.12 0.00 0.54 -0.75 4.39 4.06 2j0sA1 THR 247 HB -0.05 0.10 -0.03 -0.04 4.32 4.30 2j0sA1 THR 247 HG23 -0.13 -0.02 -0.03 -0.04 1.22 1.00 2j0sA1 LEU 248 H -0.07 0.10 0.16 -0.55 8.37 8.01 2j0sA1 LEU 248 HA -0.05 0.07 0.50 -0.75 4.35 4.12 2j0sA1 LEU 248 HB2 -0.05 0.01 0.13 -0.04 1.64 1.70 2j0sA1 LEU 248 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 2j0sA1 LEU 248 HG -0.07 -0.09 0.11 -0.04 1.64 1.56 2j0sA1 LEU 248 HD13 -0.04 0.06 0.02 -0.04 0.93 0.93 2j0sA1 LEU 248 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2j0sA1 GLU 249 H -0.04 0.16 0.19 -0.55 8.60 8.37 2j0sA1 GLU 249 HA -0.02 0.11 0.48 -0.75 4.29 4.11 2j0sA1 GLU 249 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 2j0sA1 GLU 249 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 2j0sA1 GLU 249 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 2j0sA1 GLU 249 HG3 -0.02 0.03 0.09 -0.04 2.34 2.40 2j0sA1 GLY 250 H -0.03 0.01 -0.23 -0.55 8.43 7.63 2j0sA1 GLY 250 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 2j0sA1 GLY 250 HA3 -0.02 0.13 0.18 -0.51 4.01 3.80 2j0sA1 ILE 251 H -0.03 0.25 -0.49 -0.55 8.25 7.44 2j0sA1 ILE 251 HA -0.01 0.16 0.93 -0.75 4.18 4.50 2j0sA1 ILE 251 HB -0.04 -0.02 0.04 -0.04 1.89 1.82 2j0sA1 ILE 251 HG12 -0.01 -0.02 -0.27 -0.04 1.49 1.15 2j0sA1 ILE 251 HG13 -0.02 -0.08 -0.23 -0.04 1.21 0.84 2j0sA1 ILE 251 HG23 -0.04 -0.02 -0.37 -0.04 0.93 0.46 2j0sA1 ILE 251 HD13 -0.03 0.05 -0.21 -0.04 0.88 0.64 2j0sA1 LYS 252 H -0.02 0.55 0.21 -0.55 8.42 8.61 2j0sA1 LYS 252 HA -0.16 0.11 0.71 -0.75 4.32 4.22 2j0sA1 LYS 252 HB2 0.04 -0.01 0.19 -0.04 1.87 2.04 2j0sA1 LYS 252 HB3 -0.25 -0.03 0.05 -0.04 1.79 1.52 2j0sA1 LYS 252 HG2 0.02 0.11 0.04 -0.04 1.46 1.59 2j0sA1 LYS 252 HG3 0.10 -0.03 0.05 -0.04 1.46 1.54 2j0sA1 LYS 252 HD2 0.04 -0.06 0.02 -0.04 1.69 1.64 2j0sA1 LYS 252 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 2j0sA1 LYS 252 HE2 -0.01 0.18 -0.12 -0.04 2.99 3.00 2j0sA1 LYS 252 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2j0sA1 GLN 253 H -0.42 0.25 0.27 -0.55 8.47 8.02 2j0sA1 GLN 253 HA -0.23 0.27 1.17 -0.75 4.36 4.81 2j0sA1 GLN 253 HB2 -0.06 0.09 0.17 -0.04 2.15 2.32 2j0sA1 GLN 253 HB3 0.07 -0.06 0.04 -0.04 2.02 2.02 2j0sA1 GLN 253 HG2 -0.00 -0.06 -0.17 -0.04 2.40 2.13 2j0sA1 GLN 253 HG3 -0.08 0.13 -0.33 -0.04 2.39 2.07 2j0sA1 GLN 253 HE21 0.06 -0.10 -0.05 -0.04 6.97 6.84 2j0sA1 GLN 253 HE22 -0.01 0.23 0.01 -0.04 7.69 7.88 2j0sA1 PHE 254 H 0.02 0.65 0.44 -0.55 8.34 8.90 2j0sA1 PHE 254 HA 0.02 0.31 0.88 -0.75 4.62 5.09 2j0sA1 PHE 254 HB2 0.05 -0.08 0.01 -0.04 3.15 3.09 2j0sA1 PHE 254 HB3 -0.05 -0.02 0.07 -0.04 3.06 3.02 2j0sA1 PHE 254 HD2 -0.01 0.06 -0.19 -0.04 7.28 7.11 2j0sA1 PHE 254 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.25 2j0sA1 PHE 254 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2j0sA1 PHE 255 H -0.10 0.48 0.15 -0.55 8.34 8.31 2j0sA1 PHE 255 HA 0.21 0.16 0.63 -0.75 4.62 4.87 2j0sA1 PHE 255 HB2 0.13 0.03 -0.00 -0.04 3.15 3.27 2j0sA1 PHE 255 HB3 0.12 0.01 -0.09 -0.04 3.06 3.06 2j0sA1 PHE 255 HD2 0.09 0.02 -0.42 -0.04 7.28 6.92 2j0sA1 PHE 255 HE2 0.06 0.07 -0.03 -0.04 7.38 7.44 2j0sA1 PHE 255 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 2j0sA1 VAL 256 H 0.41 0.64 0.26 -0.55 8.24 9.00 2j0sA1 VAL 256 HA 0.14 0.15 0.76 -0.75 4.13 4.43 2j0sA1 VAL 256 HB 0.02 -0.07 0.06 -0.04 2.12 2.10 2j0sA1 VAL 256 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 2j0sA1 VAL 256 HG23 0.14 0.02 -0.13 -0.04 0.95 0.93 2j0sA1 ALA 257 H 0.24 0.19 0.07 -0.55 8.40 8.36 2j0sA1 ALA 257 HA 0.15 0.24 0.77 -0.75 4.34 4.75 2j0sA1 ALA 257 HB3 0.20 0.00 0.06 -0.04 1.41 1.64 2j0sA1 VAL 258 H 0.06 0.62 0.35 -0.55 8.24 8.72 2j0sA1 VAL 258 HA 0.28 0.21 0.90 -0.75 4.13 4.76 2j0sA1 VAL 258 HB 0.13 -0.11 0.07 -0.04 2.12 2.16 2j0sA1 VAL 258 HG13 0.04 0.03 -0.27 -0.04 0.97 0.72 2j0sA1 VAL 258 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 2j0sA1 GLU 259 H -0.36 0.14 0.19 -0.55 8.60 8.02 2j0sA1 GLU 259 HA -0.24 0.13 0.79 -0.75 4.29 4.22 2j0sA1 GLU 259 HB2 -0.30 0.05 0.10 -0.04 2.09 1.90 2j0sA1 GLU 259 HB3 -1.83 -0.01 0.09 -0.04 1.99 0.20 2j0sA1 GLU 259 HG2 -0.34 -0.02 0.03 -0.04 2.34 1.97 2j0sA1 GLU 259 HG3 -0.15 0.02 0.08 -0.04 2.34 2.25 2j0sA1 ARG 260 H -0.94 0.09 0.11 -0.55 8.46 7.17 2j0sA1 ARG 260 HA -0.33 0.22 0.82 -0.75 4.34 4.29 2j0sA1 ARG 260 HB2 -1.35 -0.01 0.05 -0.04 1.90 0.54 2j0sA1 ARG 260 HB3 -0.34 -0.11 0.03 -0.04 1.80 1.33 2j0sA1 ARG 260 HG2 -0.37 0.18 -0.05 -0.04 1.67 1.39 2j0sA1 ARG 260 HG3 -0.63 0.03 -0.15 -0.04 1.67 0.88 2j0sA1 ARG 260 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.06 2j0sA1 ARG 260 HD3 -0.15 -0.06 0.04 -0.04 3.22 3.02 2j0sA1 GLU 261 H -0.12 0.24 0.13 -0.55 8.60 8.30 2j0sA1 GLU 261 HA -0.00 0.10 0.42 -0.75 4.29 4.05 2j0sA1 GLU 261 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 2j0sA1 GLU 261 HB3 -0.02 0.00 0.14 -0.04 1.99 2.08 2j0sA1 GLU 261 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2j0sA1 GLU 261 HG3 0.09 0.02 -0.21 -0.04 2.34 2.20 2j0sA1 GLU 262 H 0.03 0.10 -0.18 -0.55 8.60 8.00 2j0sA1 GLU 262 HA 0.28 0.11 0.29 -0.75 4.29 4.21 2j0sA1 GLU 262 HB2 0.24 0.07 0.08 -0.04 2.09 2.44 2j0sA1 GLU 262 HB3 0.16 0.03 0.07 -0.04 1.99 2.21 2j0sA1 GLU 262 HG2 0.29 -0.05 -0.07 -0.04 2.34 2.46 2j0sA1 GLU 262 HG3 0.24 0.10 -0.04 -0.04 2.34 2.60 2j0sA1 TRP 263 H 0.24 0.27 -0.45 -0.55 7.97 7.49 2j0sA1 TRP 263 HA 0.05 0.09 0.43 -0.75 4.62 4.44 2j0sA1 TRP 263 HB2 -0.03 0.15 0.13 -0.04 3.23 3.43 2j0sA1 TRP 263 HB3 -0.05 0.05 0.08 -0.04 3.23 3.26 2j0sA1 TRP 263 HD1 0.04 -0.06 -0.16 -0.04 7.22 7.00 2j0sA1 TRP 263 HE1 0.02 0.07 -0.02 -0.04 10.20 10.23 2j0sA1 TRP 263 HE3 -0.02 0.05 0.15 -0.04 7.59 7.72 2j0sA1 TRP 263 HZ2 0.01 0.07 0.00 -0.04 7.44 7.48 2j0sA1 TRP 263 HZ3 -0.00 0.11 0.06 -0.04 7.13 7.26 2j0sA1 TRP 263 HH2 0.00 0.08 0.02 -0.04 7.19 7.26 2j0sA1 LYS 264 H 0.16 0.44 -0.25 -0.55 8.42 8.21 2j0sA1 LYS 264 HA -0.36 0.06 0.49 -0.75 4.32 3.75 2j0sA1 LYS 264 HB2 0.02 0.09 0.08 -0.04 1.87 2.02 2j0sA1 LYS 264 HB3 -0.55 -0.01 0.00 -0.04 1.79 1.20 2j0sA1 LYS 264 HG2 -0.17 -0.03 0.01 -0.04 1.46 1.22 2j0sA1 LYS 264 HG3 -0.05 -0.02 0.07 -0.04 1.46 1.43 2j0sA1 LYS 264 HD2 -0.08 -0.03 0.07 -0.04 1.69 1.60 2j0sA1 LYS 264 HD3 -0.59 0.10 0.09 -0.04 1.68 1.24 2j0sA1 LYS 264 HE2 0.05 -0.01 -0.13 -0.04 2.99 2.86 2j0sA1 LYS 264 HE3 0.00 -0.15 -0.05 -0.04 2.99 2.75 2j0sA1 PHE 265 H 0.41 0.35 -0.26 -0.55 8.34 8.28 2j0sA1 PHE 265 HA 0.28 0.07 0.38 -0.75 4.62 4.59 2j0sA1 PHE 265 HB2 0.26 -0.04 0.07 -0.04 3.15 3.40 2j0sA1 PHE 265 HB3 0.15 0.10 0.11 -0.04 3.06 3.38 2j0sA1 PHE 265 HD2 -0.00 -0.03 -0.11 -0.04 7.28 7.10 2j0sA1 PHE 265 HE2 -0.09 0.03 -0.15 -0.04 7.38 7.13 2j0sA1 PHE 265 HZ -0.04 0.19 -0.20 -0.04 7.32 7.23 2j0sA1 ASP 266 H 0.19 0.17 -0.11 -0.55 8.40 8.10 2j0sA1 ASP 266 HA -0.08 0.10 0.48 -0.75 4.63 4.37 2j0sA1 ASP 266 HB2 -0.06 0.13 0.12 -0.04 2.71 2.86 2j0sA1 ASP 266 HB3 -0.09 0.03 -0.01 -0.04 2.70 2.59 2j0sA1 THR 267 H -0.09 0.33 -0.26 -0.55 8.28 7.71 2j0sA1 THR 267 HA -0.11 0.05 0.34 -0.75 4.39 3.92 2j0sA1 THR 267 HB -0.60 0.08 0.12 -0.04 4.32 3.87 2j0sA1 THR 267 HG23 -0.28 -0.01 -0.11 -0.04 1.22 0.77 2j0sA1 LEU 268 H 0.01 0.50 -0.18 -0.55 8.37 8.15 2j0sA1 LEU 268 HA 0.26 0.01 0.35 -0.75 4.35 4.21 2j0sA1 LEU 268 HB2 0.53 0.01 0.08 -0.04 1.64 2.21 2j0sA1 LEU 268 HB3 -0.04 0.12 0.10 -0.04 1.64 1.78 2j0sA1 LEU 268 HG -0.08 0.04 -0.28 -0.04 1.64 1.27 2j0sA1 LEU 268 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 2j0sA1 LEU 268 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2j0sA1 CYS 269 H -0.34 0.46 -0.22 -0.55 8.50 7.85 2j0sA1 CYS 269 HA -0.72 0.04 0.48 -0.75 4.58 3.63 2j0sA1 CYS 269 HB2 -0.31 0.08 0.14 -0.04 2.97 2.83 2j0sA1 CYS 269 HB3 -0.25 0.01 0.02 -0.04 2.97 2.71 2j0sA1 ASP 270 H -0.10 0.44 -0.20 -0.55 8.40 8.00 2j0sA1 ASP 270 HA 0.01 0.05 0.48 -0.75 4.63 4.41 2j0sA1 ASP 270 HB2 -0.03 0.13 0.13 -0.04 2.71 2.89 2j0sA1 ASP 270 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.62 2j0sA1 LEU 271 H 0.01 0.35 -0.34 -0.55 8.37 7.84 2j0sA1 LEU 271 HA 0.03 0.07 0.48 -0.75 4.35 4.18 2j0sA1 LEU 271 HB2 0.10 0.12 0.06 -0.04 1.64 1.87 2j0sA1 LEU 271 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 2j0sA1 LEU 271 HG 0.09 0.17 -0.03 -0.04 1.64 1.84 2j0sA1 LEU 271 HD13 0.28 -0.03 -0.14 -0.04 0.93 0.99 2j0sA1 LEU 271 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 2j0sA1 TYR 272 H 0.08 0.32 -0.51 -0.55 8.29 7.62 2j0sA1 TYR 272 HA -0.04 -0.03 0.14 -0.75 4.56 3.89 2j0sA1 TYR 272 HB2 -0.30 0.02 0.15 -0.04 3.06 2.89 2j0sA1 TYR 272 HB3 0.10 0.09 0.11 -0.04 2.98 3.25 2j0sA1 TYR 272 HD2 0.03 -0.01 -0.14 -0.04 7.15 7.00 2j0sA1 TYR 272 HE2 0.09 0.03 -0.07 -0.04 6.85 6.86 2j0sA1 ASP 273 H 0.18 0.23 -0.19 -0.55 8.40 8.07 2j0sA1 ASP 273 HA 0.09 0.06 0.37 -0.75 4.63 4.40 2j0sA1 ASP 273 HB2 0.09 0.05 0.08 -0.04 2.71 2.88 2j0sA1 ASP 273 HB3 0.05 0.02 -0.03 -0.04 2.70 2.69 2j0sA1 THR 274 H 0.01 0.35 -0.27 -0.55 8.28 7.81 2j0sA1 THR 274 HA -0.02 0.14 0.74 -0.75 4.39 4.50 2j0sA1 THR 274 HB -0.00 0.18 0.11 -0.04 4.32 4.57 2j0sA1 THR 274 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.12 2j0sA1 LEU 275 H -0.08 0.36 -0.12 -0.55 8.37 7.98 2j0sA1 LEU 275 HA -0.06 -0.02 0.43 -0.75 4.35 3.94 2j0sA1 LEU 275 HB2 -0.34 0.16 0.01 -0.04 1.64 1.43 2j0sA1 LEU 275 HB3 -0.14 -0.08 -0.07 -0.04 1.64 1.31 2j0sA1 LEU 275 HG -0.04 0.07 -0.41 -0.04 1.64 1.22 2j0sA1 LEU 275 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2j0sA1 LEU 275 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 2j0sA1 THR 276 H -0.18 0.27 -0.45 -0.55 8.28 7.37 2j0sA1 THR 276 HA -0.15 0.16 0.22 -0.75 4.39 3.86 2j0sA1 THR 276 HB -0.10 -0.01 0.07 -0.04 4.32 4.24 2j0sA1 THR 276 HG23 -0.56 0.00 -0.05 -0.04 1.22 0.57 2j0sA1 ILE 277 H -0.06 0.15 -0.40 -0.55 8.25 7.40 2j0sA1 ILE 277 HA -0.03 0.06 0.49 -0.75 4.18 3.95 2j0sA1 ILE 277 HB -0.01 -0.02 0.01 -0.04 1.89 1.83 2j0sA1 ILE 277 HG12 -0.03 -0.01 0.17 -0.04 1.49 1.59 2j0sA1 ILE 277 HG13 -0.02 0.09 0.08 -0.04 1.21 1.32 2j0sA1 ILE 277 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 2j0sA1 ILE 277 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.88 2j0sA1 THR 278 H -0.04 0.06 -0.21 -0.55 8.28 7.55 2j0sA1 THR 278 HA -0.04 0.14 0.45 -0.75 4.39 4.20 2j0sA1 THR 278 HB -0.03 0.16 0.33 -0.04 4.32 4.74 2j0sA1 THR 278 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.15 2j0sA1 GLN 279 H -0.04 0.30 0.41 -0.55 8.47 8.59 2j0sA1 GLN 279 HA -0.05 0.37 1.05 -0.75 4.36 4.97 2j0sA1 GLN 279 HB2 -0.15 -0.13 -0.24 -0.04 2.15 1.59 2j0sA1 GLN 279 HB3 -0.16 -0.06 0.13 -0.04 2.02 1.89 2j0sA1 GLN 279 HG2 -0.15 0.11 0.03 -0.04 2.40 2.34 2j0sA1 GLN 279 HG3 -0.15 -0.06 -0.33 -0.04 2.39 1.82 2j0sA1 GLN 279 HE21 -1.18 0.35 0.07 -0.04 6.97 6.18 2j0sA1 GLN 279 HE22 -1.59 -0.12 -0.03 -0.04 7.69 5.91 2j0sA1 ALA 280 H 0.10 0.56 0.43 -0.55 8.40 8.94 2j0sA1 ALA 280 HA 0.02 0.13 1.01 -0.75 4.34 4.75 2j0sA1 ALA 280 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.30 2j0sA1 VAL 281 H -0.05 0.51 0.39 -0.55 8.24 8.53 2j0sA1 VAL 281 HA -0.41 0.28 1.07 -0.75 4.13 4.31 2j0sA1 VAL 281 HB -0.22 -0.02 0.09 -0.04 2.12 1.92 2j0sA1 VAL 281 HG13 -0.93 -0.02 -0.12 -0.04 0.97 -0.14 2j0sA1 VAL 281 HG23 -0.35 0.02 -0.15 -0.04 0.95 0.43 2j0sA1 ILE 282 H -0.37 0.81 0.43 -0.55 8.25 8.57 2j0sA1 ILE 282 HA -0.09 0.21 1.08 -0.75 4.18 4.62 2j0sA1 ILE 282 HB -0.16 -0.05 0.19 -0.04 1.89 1.83 2j0sA1 ILE 282 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.31 2j0sA1 ILE 282 HG13 -0.12 -0.05 -0.41 -0.04 1.21 0.59 2j0sA1 ILE 282 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2j0sA1 ILE 282 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.60 2j0sA1 PHE 283 H 0.14 0.71 0.46 -0.55 8.34 9.10 2j0sA1 PHE 283 HA 0.02 0.34 1.01 -0.75 4.62 5.24 2j0sA1 PHE 283 HB2 0.04 0.03 0.22 -0.04 3.15 3.40 2j0sA1 PHE 283 HB3 0.06 -0.06 -0.07 -0.04 3.06 2.95 2j0sA1 PHE 283 HD2 0.05 -0.01 -0.27 -0.04 7.28 7.01 2j0sA1 PHE 283 HE2 0.15 0.01 -0.23 -0.04 7.38 7.27 2j0sA1 PHE 283 HZ 0.29 0.25 -0.25 -0.04 7.32 7.56 2j0sA1 CYS 284 H 0.17 0.62 0.41 -0.55 8.50 9.14 2j0sA1 CYS 284 HA 0.20 0.11 0.78 -0.75 4.58 4.92 2j0sA1 CYS 284 HB2 0.08 0.03 -0.04 -0.04 2.97 3.01 2j0sA1 CYS 284 HB3 0.12 -0.18 0.05 -0.04 2.97 2.91 2j0sA1 ASN 285 H 0.12 0.15 0.13 -0.55 8.53 8.38 2j0sA1 ASN 285 HA 0.09 0.12 0.55 -0.75 4.76 4.78 2j0sA1 ASN 285 HB2 0.07 0.01 0.08 -0.04 2.88 2.99 2j0sA1 ASN 285 HB3 0.05 0.02 0.10 -0.04 2.79 2.92 2j0sA1 ASN 285 HD21 0.06 0.70 -0.04 -0.04 7.03 7.70 2j0sA1 ASN 285 HD22 0.05 -0.05 -0.01 -0.04 7.74 7.69 2j0sA1 THR 286 H 0.06 0.10 0.01 -0.55 8.28 7.90 2j0sA1 THR 286 HA 0.01 0.27 0.78 -0.75 4.39 4.70 2j0sA1 THR 286 HB -0.02 -0.04 0.16 -0.04 4.32 4.39 2j0sA1 THR 286 HG23 -0.00 0.06 -0.09 -0.04 1.22 1.14 2j0sA1 LYS 287 H -0.06 0.25 0.16 -0.55 8.42 8.21 2j0sA1 LYS 287 HA -0.22 0.11 0.51 -0.75 4.32 3.96 2j0sA1 LYS 287 HB2 -0.22 0.06 0.12 -0.04 1.87 1.79 2j0sA1 LYS 287 HB3 -0.99 0.07 0.01 -0.04 1.79 0.84 2j0sA1 LYS 287 HG2 -0.09 -0.09 0.11 -0.04 1.46 1.35 2j0sA1 LYS 287 HG3 -0.05 0.02 0.12 -0.04 1.46 1.50 2j0sA1 LYS 287 HD2 0.04 0.05 0.05 -0.04 1.69 1.79 2j0sA1 LYS 287 HD3 0.12 -0.11 0.09 -0.04 1.68 1.73 2j0sA1 LYS 287 HE2 0.00 0.01 0.08 -0.04 2.99 3.04 2j0sA1 LYS 287 HE3 -0.03 0.03 0.06 -0.04 2.99 3.01 2j0sA1 ARG 288 H -0.08 0.11 -0.02 -0.55 8.46 7.92 2j0sA1 ARG 288 HA -0.02 0.15 0.49 -0.75 4.34 4.21 2j0sA1 ARG 288 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 2j0sA1 ARG 288 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.70 2j0sA1 ARG 288 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.55 2j0sA1 ARG 288 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 2j0sA1 ARG 288 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2j0sA1 ARG 288 HD3 -0.09 -0.02 -0.10 -0.04 3.22 2.98 2j0sA1 LYS 289 H 0.01 0.03 -0.34 -0.55 8.42 7.56 2j0sA1 LYS 289 HA 0.16 0.14 0.43 -0.75 4.32 4.30 2j0sA1 LYS 289 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 2j0sA1 LYS 289 HB3 0.08 -0.03 0.03 -0.04 1.79 1.82 2j0sA1 LYS 289 HG2 0.21 0.04 -0.14 -0.04 1.46 1.53 2j0sA1 LYS 289 HG3 0.18 0.05 0.03 -0.04 1.46 1.68 2j0sA1 LYS 289 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 2j0sA1 LYS 289 HD3 0.14 -0.14 0.00 -0.04 1.68 1.63 2j0sA1 LYS 289 HE2 0.50 0.04 -0.07 -0.04 2.99 3.42 2j0sA1 LYS 289 HE3 0.28 0.03 -0.04 -0.04 2.99 3.22 2j0sA1 VAL 290 H 0.04 0.27 -0.27 -0.55 8.24 7.72 2j0sA1 VAL 290 HA 0.04 0.08 0.43 -0.75 4.13 3.92 2j0sA1 VAL 290 HB 0.00 0.07 0.12 -0.04 2.12 2.27 2j0sA1 VAL 290 HG13 0.09 0.02 -0.27 -0.04 0.97 0.77 2j0sA1 VAL 290 HG23 0.05 0.03 -0.17 -0.04 0.95 0.81 2j0sA1 ASP 291 H 0.05 0.46 -0.17 -0.55 8.40 8.20 2j0sA1 ASP 291 HA 0.09 0.06 0.36 -0.75 4.63 4.38 2j0sA1 ASP 291 HB2 0.09 0.08 0.15 -0.04 2.71 2.98 2j0sA1 ASP 291 HB3 0.09 0.03 -0.03 -0.04 2.70 2.75 2j0sA1 TRP 292 H 0.28 0.42 -0.18 -0.55 7.97 7.95 2j0sA1 TRP 292 HA -0.02 0.06 0.37 -0.75 4.62 4.28 2j0sA1 TRP 292 HB2 -0.02 0.01 0.08 -0.04 3.23 3.26 2j0sA1 TRP 292 HB3 -0.02 -0.02 0.17 -0.04 3.23 3.33 2j0sA1 TRP 292 HD1 -0.03 0.02 -0.00 -0.04 7.22 7.17 2j0sA1 TRP 292 HE1 -0.05 0.03 -0.04 -0.04 10.20 10.10 2j0sA1 TRP 292 HE3 -0.03 0.12 0.01 -0.04 7.59 7.65 2j0sA1 TRP 292 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.32 2j0sA1 TRP 292 HZ3 0.06 -0.01 -0.06 -0.04 7.13 7.07 2j0sA1 TRP 292 HH2 0.13 -0.01 -0.06 -0.04 7.19 7.20 2j0sA1 LEU 293 H 0.21 0.61 -0.17 -0.55 8.37 8.47 2j0sA1 LEU 293 HA -0.86 0.02 0.37 -0.75 4.35 3.13 2j0sA1 LEU 293 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 2j0sA1 LEU 293 HB3 -0.07 0.05 0.07 -0.04 1.64 1.64 2j0sA1 LEU 293 HG -0.17 0.04 -0.21 -0.04 1.64 1.26 2j0sA1 LEU 293 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 2j0sA1 LEU 293 HD23 -0.57 -0.01 -0.11 -0.04 0.89 0.16 2j0sA1 THR 294 H -0.05 0.46 -0.28 -0.55 8.28 7.86 2j0sA1 THR 294 HA -0.06 0.04 0.38 -0.75 4.39 4.00 2j0sA1 THR 294 HB -0.01 0.06 0.13 -0.04 4.32 4.47 2j0sA1 THR 294 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2j0sA1 GLU 295 H -0.08 0.55 -0.10 -0.55 8.60 8.42 2j0sA1 GLU 295 HA -0.05 0.04 0.45 -0.75 4.29 3.97 2j0sA1 GLU 295 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 2j0sA1 GLU 295 HB3 -0.12 0.05 0.13 -0.04 1.99 2.00 2j0sA1 GLU 295 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2j0sA1 GLU 295 HG3 -0.08 0.01 -0.22 -0.04 2.34 2.01 2j0sA1 LYS 296 H -0.42 0.59 -0.08 -0.55 8.42 7.95 2j0sA1 LYS 296 HA -0.28 0.01 0.48 -0.75 4.32 3.78 2j0sA1 LYS 296 HB2 -1.10 0.18 0.16 -0.04 1.87 1.07 2j0sA1 LYS 296 HB3 -0.63 0.04 -0.01 -0.04 1.79 1.15 2j0sA1 LYS 296 HG2 -0.67 0.02 0.03 -0.04 1.46 0.80 2j0sA1 LYS 296 HG3 -0.64 -0.03 0.02 -0.04 1.46 0.77 2j0sA1 LYS 296 HD2 -0.90 -0.06 -0.03 -0.04 1.69 0.66 2j0sA1 LYS 296 HD3 -1.84 -0.00 -0.05 -0.04 1.68 -0.25 2j0sA1 LYS 296 HE2 -1.43 0.04 -0.05 -0.04 2.99 1.51 2j0sA1 LYS 296 HE3 -0.46 0.02 -0.02 -0.04 2.99 2.49 2j0sA1 MET 297 H -0.06 0.56 -0.24 -0.55 8.47 8.18 2j0sA1 MET 297 HA 0.26 0.02 0.38 -0.75 4.52 4.43 2j0sA1 MET 297 HB2 0.00 0.11 0.13 -0.04 2.15 2.35 2j0sA1 MET 297 HB3 0.04 -0.02 -0.10 -0.04 2.03 1.91 2j0sA1 MET 297 HG2 0.09 0.03 0.01 -0.04 2.63 2.72 2j0sA1 MET 297 HG3 -0.06 -0.06 -0.09 -0.04 2.56 2.31 2j0sA1 MET 297 HE3 -0.38 0.01 -0.14 -0.04 2.10 1.55 2j0sA1 ARG 298 H 0.00 0.49 -0.06 -0.55 8.46 8.35 2j0sA1 ARG 298 HA 0.03 0.24 0.55 -0.75 4.34 4.40 2j0sA1 ARG 298 HB2 -0.02 0.01 0.20 -0.04 1.90 2.06 2j0sA1 ARG 298 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2j0sA1 ARG 298 HG2 0.01 0.05 0.14 -0.04 1.67 1.83 2j0sA1 ARG 298 HG3 0.00 0.11 0.10 -0.04 1.67 1.84 2j0sA1 ARG 298 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2j0sA1 ARG 298 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 2j0sA1 GLU 299 H -0.02 0.77 -0.01 -0.55 8.60 8.80 2j0sA1 GLU 299 HA -0.01 0.01 0.53 -0.75 4.29 4.06 2j0sA1 GLU 299 HB2 -0.06 0.07 0.16 -0.04 2.09 2.21 2j0sA1 GLU 299 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 2j0sA1 GLU 299 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 2j0sA1 GLU 299 HG3 -0.04 0.08 0.06 -0.04 2.34 2.40 2j0sA1 ALA 300 H 0.11 0.37 -0.46 -0.55 8.40 7.87 2j0sA1 ALA 300 HA 0.05 0.06 0.67 -0.75 4.34 4.37 2j0sA1 ALA 300 HB3 0.37 -0.01 0.11 -0.04 1.41 1.84 2j0sA1 ASN 301 H -0.04 0.44 -0.56 -0.55 8.53 7.83 2j0sA1 ASN 301 HA -0.11 0.07 0.30 -0.75 4.76 4.26 2j0sA1 ASN 301 HB2 -0.25 0.14 -0.08 -0.04 2.88 2.65 2j0sA1 ASN 301 HB3 -0.23 -0.07 0.23 -0.04 2.79 2.68 2j0sA1 ASN 301 HD21 -0.06 -0.05 -0.03 -0.04 7.03 6.85 2j0sA1 ASN 301 HD22 -0.10 0.01 -0.14 -0.04 7.74 7.47 2j0sA1 PHE 302 H 0.02 0.48 0.02 -0.55 8.34 8.31 2j0sA1 PHE 302 HA -0.39 0.13 0.83 -0.75 4.62 4.45 2j0sA1 PHE 302 HB2 -0.21 0.03 -0.07 -0.04 3.15 2.86 2j0sA1 PHE 302 HB3 -0.51 -0.04 -0.13 -0.04 3.06 2.34 2j0sA1 PHE 302 HD2 -1.18 0.02 -0.05 -0.04 7.28 6.03 2j0sA1 PHE 302 HE2 -0.23 -0.04 0.01 -0.04 7.38 7.08 2j0sA1 PHE 302 HZ -0.15 -0.03 -0.00 -0.04 7.32 7.09 2j0sA1 THR 303 H 0.11 0.19 0.06 -0.55 8.28 8.09 2j0sA1 THR 303 HA 0.07 0.10 0.75 -0.75 4.39 4.55 2j0sA1 THR 303 HB 0.20 0.01 0.17 -0.04 4.32 4.66 2j0sA1 THR 303 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 2j0sA1 VAL 304 H 0.06 0.27 0.21 -0.55 8.24 8.23 2j0sA1 VAL 304 HA 0.08 0.18 0.91 -0.75 4.13 4.55 2j0sA1 VAL 304 HB -0.00 0.05 0.06 -0.04 2.12 2.19 2j0sA1 VAL 304 HG13 0.13 -0.01 -0.39 -0.04 0.97 0.66 2j0sA1 VAL 304 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.80 2j0sA1 SER 305 H -0.05 0.73 0.43 -0.55 8.46 9.03 2j0sA1 SER 305 HA -0.03 0.16 0.75 -0.75 4.49 4.63 2j0sA1 SER 305 HB2 -0.04 -0.03 0.16 -0.04 3.95 4.00 2j0sA1 SER 305 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 2j0sA1 SER 306 H -0.06 0.25 0.22 -0.55 8.46 8.33 2j0sA1 SER 306 HA -0.14 0.32 0.93 -0.75 4.49 4.84 2j0sA1 SER 306 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2j0sA1 SER 306 HB3 -0.04 0.04 -0.16 -0.04 3.93 3.73 2j0sA1 MET 307 H -0.04 0.55 0.36 -0.55 8.47 8.80 2j0sA1 MET 307 HA -0.07 0.07 0.66 -0.75 4.52 4.41 2j0sA1 MET 307 HB2 -0.00 0.14 -0.00 -0.04 2.15 2.25 2j0sA1 MET 307 HB3 -0.05 0.03 -0.17 -0.04 2.03 1.79 2j0sA1 MET 307 HG2 0.22 -0.12 -0.28 -0.04 2.63 2.41 2j0sA1 MET 307 HG3 0.07 -0.02 -0.07 -0.04 2.56 2.51 2j0sA1 MET 307 HE3 0.26 0.01 -0.17 -0.04 2.10 2.16 2j0sA1 HIS 308 H -0.22 0.37 0.23 -0.55 8.41 8.25 2j0sA1 HIS 308 HA 0.09 0.04 0.35 -0.75 4.63 4.35 2j0sA1 HIS 308 HB2 0.06 -0.16 0.25 -0.04 3.26 3.37 2j0sA1 HIS 308 HB3 0.05 0.18 0.13 -0.04 3.20 3.52 2j0sA1 HIS 308 HD2 0.02 0.08 -0.24 -0.04 6.97 6.78 2j0sA1 HIS 308 HE1 0.03 0.12 -0.16 -0.04 7.75 7.70 2j0sA1 GLY 309 H 0.24 0.09 0.19 -0.55 8.43 8.40 2j0sA1 GLY 309 HA2 0.07 0.14 0.31 -0.51 4.01 4.02 2j0sA1 GLY 309 HA3 0.11 0.04 0.35 -0.51 4.01 3.99 2j0sA1 ASP 310 H 0.45 -0.05 -0.09 -0.55 8.40 8.16 2j0sA1 ASP 310 HA 0.09 0.19 0.71 -0.75 4.63 4.86 2j0sA1 ASP 310 HB2 0.36 -0.11 0.03 -0.04 2.71 2.95 2j0sA1 ASP 310 HB3 0.15 0.08 0.05 -0.04 2.70 2.95 2j0sA1 MET 311 H -0.16 0.15 -0.35 -0.55 8.47 7.56 2j0sA1 MET 311 HA -0.06 0.15 0.65 -0.75 4.52 4.51 2j0sA1 MET 311 HB2 -0.15 0.04 0.10 -0.04 2.15 2.10 2j0sA1 MET 311 HB3 -0.11 0.05 0.06 -0.04 2.03 1.99 2j0sA1 MET 311 HG2 -0.31 0.06 -0.04 -0.04 2.63 2.30 2j0sA1 MET 311 HG3 -0.97 -0.18 -0.02 -0.04 2.56 1.34 2j0sA1 MET 311 HE3 -0.08 0.05 0.02 -0.04 2.10 2.04 2j0sA1 PRO 312 HA 0.00 0.12 0.45 -0.51 4.44 4.51 2j0sA1 PRO 312 HB2 0.00 -0.10 0.05 -0.04 2.28 2.20 2j0sA1 PRO 312 HB3 0.01 0.11 0.16 -0.04 2.02 2.25 2j0sA1 PRO 312 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2j0sA1 PRO 312 HG3 0.00 0.12 0.11 -0.04 2.03 2.23 2j0sA1 PRO 312 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 2j0sA1 PRO 312 HD3 -0.00 0.24 0.24 -0.04 3.65 4.09 2j0sA1 GLN 313 H 0.01 0.21 0.24 -0.55 8.47 8.38 2j0sA1 GLN 313 HA 0.01 0.08 0.28 -0.75 4.36 3.98 2j0sA1 GLN 313 HB2 0.01 0.08 0.28 -0.04 2.15 2.48 2j0sA1 GLN 313 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 2j0sA1 GLN 313 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2j0sA1 GLN 313 HG3 0.01 0.11 0.08 -0.04 2.39 2.55 2j0sA1 GLN 313 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.82 2j0sA1 GLN 313 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2j0sA1 LYS 314 H 0.01 0.13 -0.03 -0.55 8.42 7.97 2j0sA1 LYS 314 HA 0.01 0.10 0.46 -0.75 4.32 4.14 2j0sA1 GLU 315 H 0.00 0.18 -0.40 -0.55 8.60 7.83 2j0sA1 GLU 315 HA 0.01 0.12 0.51 -0.75 4.29 4.17 2j0sA1 GLU 315 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2j0sA1 GLU 315 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 2j0sA1 GLU 315 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2j0sA1 GLU 315 HG3 -0.01 0.03 0.05 -0.04 2.34 2.38 2j0sA1 ARG 316 H 0.00 0.44 -0.06 -0.55 8.46 8.29 2j0sA1 ARG 316 HA 0.02 0.01 0.38 -0.75 4.34 4.00 2j0sA1 ARG 316 HB2 0.02 0.09 0.14 -0.04 1.90 2.11 2j0sA1 ARG 316 HB3 0.04 -0.10 -0.02 -0.04 1.80 1.69 2j0sA1 ARG 316 HG2 -0.00 -0.08 0.03 -0.04 1.67 1.58 2j0sA1 ARG 316 HG3 -0.02 0.16 -0.09 -0.04 1.67 1.68 2j0sA1 ARG 316 HD2 0.01 0.16 0.02 -0.04 3.22 3.36 2j0sA1 ARG 316 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 2j0sA1 GLU 317 H 0.02 0.59 -0.15 -0.55 8.60 8.52 2j0sA1 GLU 317 HA 0.05 0.02 0.47 -0.75 4.29 4.07 2j0sA1 GLU 317 HB2 0.03 0.04 -0.02 -0.04 2.09 2.10 2j0sA1 GLU 317 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 2j0sA1 GLU 317 HG2 0.02 0.12 0.01 -0.04 2.34 2.45 2j0sA1 GLU 317 HG3 0.02 0.07 0.15 -0.04 2.34 2.53 2j0sA1 SER 318 H 0.03 0.42 -0.21 -0.55 8.46 8.15 2j0sA1 SER 318 HA 0.04 0.05 0.57 -0.75 4.49 4.39 2j0sA1 SER 318 HB2 0.02 0.01 0.15 -0.04 3.95 4.09 2j0sA1 SER 318 HB3 0.02 0.06 0.28 -0.04 3.93 4.25 2j0sA1 ILE 319 H 0.04 0.68 -0.05 -0.55 8.25 8.36 2j0sA1 ILE 319 HA 0.05 0.04 0.49 -0.75 4.18 4.00 2j0sA1 ILE 319 HB 0.04 0.04 0.13 -0.04 1.89 2.07 2j0sA1 ILE 319 HG12 0.00 0.17 0.09 -0.04 1.49 1.71 2j0sA1 ILE 319 HG13 -0.02 0.15 0.12 -0.04 1.21 1.42 2j0sA1 ILE 319 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2j0sA1 ILE 319 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2j0sA1 MET 320 H 0.10 0.44 -0.21 -0.55 8.47 8.25 2j0sA1 MET 320 HA 0.28 -0.00 0.36 -0.75 4.52 4.40 2j0sA1 MET 320 HB2 0.10 0.10 0.19 -0.04 2.15 2.50 2j0sA1 MET 320 HB3 0.14 -0.00 -0.04 -0.04 2.03 2.09 2j0sA1 MET 320 HG2 0.17 0.15 0.04 -0.04 2.63 2.96 2j0sA1 MET 320 HG3 0.10 -0.11 -0.03 -0.04 2.56 2.47 2j0sA1 MET 320 HE3 0.08 0.01 -0.08 -0.04 2.10 2.07 2j0sA1 LYS 321 H 0.09 0.54 -0.15 -0.55 8.42 8.34 2j0sA1 LYS 321 HA 0.07 0.02 0.40 -0.75 4.32 4.06 2j0sA1 LYS 321 HB2 0.05 0.09 0.20 -0.04 1.87 2.17 2j0sA1 LYS 321 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.74 2j0sA1 LYS 321 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 2j0sA1 LYS 321 HG3 0.04 0.10 0.05 -0.04 1.46 1.62 2j0sA1 LYS 321 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2j0sA1 LYS 321 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 2j0sA1 LYS 321 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 2j0sA1 LYS 321 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2j0sA1 GLU 322 H 0.08 0.49 -0.14 -0.55 8.60 8.49 2j0sA1 GLU 322 HA 0.05 0.04 0.42 -0.75 4.29 4.04 2j0sA1 GLU 322 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 2j0sA1 GLU 322 HB3 0.07 -0.08 -0.07 -0.04 1.99 1.86 2j0sA1 GLU 322 HG2 0.04 -0.01 0.01 -0.04 2.34 2.33 2j0sA1 GLU 322 HG3 0.04 0.13 0.06 -0.04 2.34 2.54 2j0sA1 PHE 323 H 0.23 0.51 -0.19 -0.55 8.34 8.33 2j0sA1 PHE 323 HA -0.01 0.21 0.48 -0.75 4.62 4.55 2j0sA1 PHE 323 HB2 -0.01 -0.01 -0.00 -0.04 3.15 3.08 2j0sA1 PHE 323 HB3 0.10 0.01 0.04 -0.04 3.06 3.18 2j0sA1 PHE 323 HD2 0.04 -0.05 -0.31 -0.04 7.28 6.92 2j0sA1 PHE 323 HE2 -0.24 0.01 -0.33 -0.04 7.38 6.78 2j0sA1 PHE 323 HZ -0.25 -0.01 -0.22 -0.04 7.32 6.80 2j0sA1 ARG 324 H 0.18 0.63 -0.01 -0.55 8.46 8.70 2j0sA1 ARG 324 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 2j0sA1 ARG 324 HB2 0.08 0.08 0.17 -0.04 1.90 2.18 2j0sA1 ARG 324 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 2j0sA1 ARG 324 HG2 0.15 -0.02 0.04 -0.04 1.67 1.79 2j0sA1 ARG 324 HG3 0.19 0.12 0.05 -0.04 1.67 1.99 2j0sA1 ARG 324 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.18 2j0sA1 ARG 324 HD3 0.06 0.03 0.00 -0.04 3.22 3.27 2j0sA1 SER 325 H 0.02 0.37 -0.24 -0.55 8.46 8.06 2j0sA1 SER 325 HA -0.02 0.10 0.59 -0.75 4.49 4.41 2j0sA1 SER 325 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.98 2j0sA1 SER 325 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2j0sA1 GLY 326 H -0.09 0.33 -0.39 -0.55 8.43 7.74 2j0sA1 GLY 326 HA2 -0.14 0.19 0.30 -0.51 4.01 3.84 2j0sA1 GLY 326 HA3 -0.08 0.05 0.42 -0.51 4.01 3.89 2j0sA1 ALA 327 H -0.00 0.12 -0.21 -0.55 8.40 7.76 2j0sA1 ALA 327 HA 0.00 0.09 0.56 -0.75 4.34 4.24 2j0sA1 ALA 327 HB3 0.02 -0.04 0.06 -0.04 1.41 1.40 2j0sA1 SER 328 H 0.05 0.45 -0.09 -0.55 8.46 8.33 2j0sA1 SER 328 HA 0.07 0.13 0.65 -0.75 4.49 4.58 2j0sA1 SER 328 HB2 0.08 -0.02 -0.11 -0.04 3.95 3.86 2j0sA1 SER 328 HB3 0.19 -0.03 -0.37 -0.04 3.93 3.68 2j0sA1 ARG 329 H 0.09 -0.02 0.05 -0.55 8.46 8.03 2j0sA1 ARG 329 HA -0.01 0.23 0.68 -0.75 4.34 4.48 2j0sA1 ARG 329 HB2 0.00 0.07 -0.18 -0.04 1.90 1.75 2j0sA1 ARG 329 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 2j0sA1 ARG 329 HG2 -0.08 -0.10 -0.03 -0.04 1.67 1.42 2j0sA1 ARG 329 HG3 -0.05 0.07 0.20 -0.04 1.67 1.84 2j0sA1 ARG 329 HD2 -0.03 -0.13 -0.00 -0.04 3.22 3.02 2j0sA1 ARG 329 HD3 -0.05 0.34 0.09 -0.04 3.22 3.57 2j0sA1 VAL 330 H 0.09 -0.01 0.11 -0.55 8.24 7.87 2j0sA1 VAL 330 HA 0.02 0.29 1.02 -0.75 4.13 4.70 2j0sA1 VAL 330 HB 0.06 0.03 0.21 -0.04 2.12 2.39 2j0sA1 VAL 330 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.70 2j0sA1 VAL 330 HG23 -0.18 0.02 -0.23 -0.04 0.95 0.52 2j0sA1 LEU 331 H -0.31 0.81 0.37 -0.55 8.37 8.70 2j0sA1 LEU 331 HA -0.39 0.18 0.89 -0.75 4.35 4.28 2j0sA1 LEU 331 HB2 -1.73 0.03 -0.12 -0.04 1.64 -0.23 2j0sA1 LEU 331 HB3 -1.30 0.02 0.13 -0.04 1.64 0.46 2j0sA1 LEU 331 HG -0.76 -0.03 -0.45 -0.04 1.64 0.36 2j0sA1 LEU 331 HD13 -0.46 -0.00 -0.31 -0.04 0.93 0.13 2j0sA1 LEU 331 HD23 -1.85 -0.02 -0.16 -0.04 0.89 -1.18 2j0sA1 ILE 332 H -0.23 0.79 0.46 -0.55 8.25 8.72 2j0sA1 ILE 332 HA -0.24 0.22 1.07 -0.75 4.18 4.48 2j0sA1 ILE 332 HB -0.10 -0.02 0.20 -0.04 1.89 1.93 2j0sA1 ILE 332 HG12 -0.12 -0.02 -0.06 -0.04 1.49 1.25 2j0sA1 ILE 332 HG13 -0.12 0.04 -0.17 -0.04 1.21 0.91 2j0sA1 ILE 332 HG23 -0.09 -0.03 -0.05 -0.04 0.93 0.72 2j0sA1 ILE 332 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 2j0sA1 SER 333 H -0.24 0.78 0.45 -0.55 8.46 8.89 2j0sA1 SER 333 HA -0.02 0.17 0.90 -0.75 4.49 4.78 2j0sA1 SER 333 HB2 -0.39 0.03 -0.35 -0.04 3.95 3.20 2j0sA1 SER 333 HB3 -0.26 0.06 -0.05 -0.04 3.93 3.64 2j0sA1 THR 334 H 0.15 0.18 0.28 -0.55 8.28 8.35 2j0sA1 THR 334 HA 0.20 0.41 0.87 -0.75 4.39 5.13 2j0sA1 THR 334 HB 0.14 -0.05 0.19 -0.04 4.32 4.56 2j0sA1 THR 334 HG23 0.08 0.03 -0.13 -0.04 1.22 1.16 2j0sA1 ASP 335 H 0.18 0.22 0.16 -0.55 8.40 8.42 2j0sA1 ASP 335 HA 0.24 0.16 0.53 -0.75 4.63 4.80 2j0sA1 ASP 335 HB2 0.09 0.01 0.12 -0.04 2.71 2.89 2j0sA1 ASP 335 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 2j0sA1 VAL 336 H 0.19 -0.00 -0.37 -0.55 8.24 7.50 2j0sA1 VAL 336 HA 0.11 0.10 0.57 -0.75 4.13 4.15 2j0sA1 VAL 336 HB 0.15 -0.12 0.08 -0.04 2.12 2.20 2j0sA1 VAL 336 HG13 0.24 0.01 -0.26 -0.04 0.97 0.92 2j0sA1 VAL 336 HG23 0.09 0.01 0.03 -0.04 0.95 1.04 2j0sA1 TRP 337 H 0.45 0.47 -0.32 -0.55 7.97 8.02 2j0sA1 TRP 337 HA 0.10 0.15 0.66 -0.75 4.62 4.78 2j0sA1 TRP 337 HB2 0.03 -0.05 -0.02 -0.04 3.23 3.14 2j0sA1 TRP 337 HB3 0.05 0.08 -0.07 -0.04 3.23 3.26 2j0sA1 TRP 337 HD1 -0.03 -0.11 -0.19 -0.04 7.22 6.85 2j0sA1 TRP 337 HE1 -0.03 0.01 -0.14 -0.04 10.20 10.00 2j0sA1 TRP 337 HE3 0.12 0.01 -0.01 -0.04 7.59 7.67 2j0sA1 TRP 337 HZ2 0.23 0.04 -0.14 -0.04 7.44 7.52 2j0sA1 TRP 337 HZ3 0.15 0.12 -0.11 -0.04 7.13 7.26 2j0sA1 TRP 337 HH2 0.28 0.06 -0.21 -0.04 7.19 7.28 2j0sA1 ALA 338 H 0.23 0.32 -0.35 -0.55 8.40 8.05 2j0sA1 ALA 338 HA 0.24 0.18 0.19 -0.75 4.34 4.20 2j0sA1 ALA 338 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.38 2j0sA1 ARG 339 H 0.01 0.14 -0.21 -0.55 8.46 7.85 2j0sA1 ARG 339 HA 0.05 0.19 0.76 -0.75 4.34 4.58 2j0sA1 ARG 339 HB2 -0.08 0.00 0.05 -0.04 1.90 1.83 2j0sA1 ARG 339 HB3 -0.11 -0.01 -0.06 -0.04 1.80 1.58 2j0sA1 ARG 339 HG2 -0.66 0.03 -0.08 -0.04 1.67 0.92 2j0sA1 ARG 339 HG3 -0.17 -0.04 -0.21 -0.04 1.67 1.21 2j0sA1 ARG 339 HD2 -0.12 0.03 -0.00 -0.04 3.22 3.08 2j0sA1 ARG 339 HD3 -0.24 -0.01 0.03 -0.04 3.22 2.96 2j0sA1 GLY 340 H 0.06 0.22 0.06 -0.55 8.43 8.23 2j0sA1 GLY 340 HA2 0.02 -0.05 0.30 -0.51 4.01 3.77 2j0sA1 GLY 340 HA3 -0.03 0.00 0.05 -0.51 4.01 3.52 2j0sA1 LEU 341 H -0.23 0.26 -0.46 -0.55 8.37 7.39 2j0sA1 LEU 341 HA -0.22 -0.02 0.24 -0.75 4.35 3.61 2j0sA1 LEU 341 HB2 -1.26 0.10 -0.07 -0.04 1.64 0.37 2j0sA1 LEU 341 HB3 -0.90 0.04 -0.09 -0.04 1.64 0.65 2j0sA1 LEU 341 HG -0.51 0.13 -0.02 -0.04 1.64 1.21 2j0sA1 LEU 341 HD13 -1.40 -0.01 -0.07 -0.04 0.93 -0.59 2j0sA1 LEU 341 HD23 -0.26 -0.05 -0.24 -0.04 0.89 0.30 2j0sA1 ASP 342 H -0.05 0.13 0.08 -0.55 8.40 8.01 2j0sA1 ASP 342 HA 0.08 0.21 0.80 -0.75 4.63 4.97 2j0sA1 ASP 342 HB2 0.03 0.01 -0.03 -0.04 2.71 2.67 2j0sA1 ASP 342 HB3 0.04 -0.02 0.17 -0.04 2.70 2.85 2j0sA1 VAL 343 H 0.22 0.33 -0.01 -0.55 8.24 8.22 2j0sA1 VAL 343 HA 0.08 0.22 0.67 -0.75 4.13 4.35 2j0sA1 VAL 343 HB 0.30 -0.01 0.10 -0.04 2.12 2.47 2j0sA1 VAL 343 HG13 -0.22 0.01 -0.05 -0.04 0.97 0.67 2j0sA1 VAL 343 HG23 0.42 -0.02 -0.24 -0.04 0.95 1.07 2j0sA1 PRO 344 HA 0.06 0.06 0.35 -0.51 4.44 4.41 2j0sA1 PRO 344 HB2 0.01 0.08 -0.02 -0.04 2.28 2.31 2j0sA1 PRO 344 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2j0sA1 PRO 344 HG2 0.01 0.08 0.01 -0.04 2.03 2.10 2j0sA1 PRO 344 HG3 0.04 -0.04 -0.02 -0.04 2.03 1.98 2j0sA1 PRO 344 HD2 0.02 0.17 0.10 -0.04 3.68 3.93 2j0sA1 PRO 344 HD3 0.05 0.13 -0.23 -0.04 3.65 3.56 2j0sA1 GLN 345 H -0.03 0.07 -0.40 -0.55 8.47 7.56 2j0sA1 GLN 345 HA -0.02 0.15 0.67 -0.75 4.36 4.42 2j0sA1 GLN 345 HB2 -0.11 0.02 -0.01 -0.04 2.15 2.00 2j0sA1 GLN 345 HB3 -0.08 -0.00 0.07 -0.04 2.02 1.96 2j0sA1 GLN 345 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.23 2j0sA1 GLN 345 HG3 -0.06 0.07 -0.01 -0.04 2.39 2.35 2j0sA1 GLN 345 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 2j0sA1 GLN 345 HE22 -0.01 -0.10 -0.27 -0.04 7.69 7.27 2j0sA1 VAL 346 H 0.02 0.62 -0.13 -0.55 8.24 8.20 2j0sA1 VAL 346 HA 0.01 0.02 0.56 -0.75 4.13 3.97 2j0sA1 VAL 346 HB 0.14 0.25 0.16 -0.04 2.12 2.63 2j0sA1 VAL 346 HG13 0.12 -0.06 -0.26 -0.04 0.97 0.72 2j0sA1 VAL 346 HG23 0.16 -0.04 -0.07 -0.04 0.95 0.96 2j0sA1 SER 347 H 0.01 0.50 0.45 -0.55 8.46 8.88 2j0sA1 SER 347 HA 0.03 0.12 1.07 -0.75 4.49 4.96 2j0sA1 SER 347 HB2 0.02 0.06 0.27 -0.04 3.95 4.26 2j0sA1 SER 347 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 2j0sA1 LEU 348 H 0.03 0.24 0.29 -0.55 8.37 8.38 2j0sA1 LEU 348 HA 0.04 0.00 1.15 -0.75 4.35 4.79 2j0sA1 LEU 348 HB2 0.01 0.00 -0.10 -0.04 1.64 1.51 2j0sA1 LEU 348 HB3 0.00 0.00 0.08 -0.04 1.64 1.69 2j0sA1 LEU 348 HG 0.05 0.00 0.06 -0.04 1.64 1.71 2j0sA1 LEU 348 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 2j0sA1 LEU 348 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.63 2j0sA1 ILE 349 H 0.05 0.77 0.48 -0.55 8.25 8.99 2j0sA1 ILE 349 HA 0.04 0.29 1.13 -0.75 4.18 4.87 2j0sA1 ILE 349 HB 0.05 -0.06 0.14 -0.04 1.89 1.97 2j0sA1 ILE 349 HG12 0.07 -0.06 -0.33 -0.04 1.49 1.12 2j0sA1 ILE 349 HG13 0.10 0.08 -0.03 -0.04 1.21 1.32 2j0sA1 ILE 349 HG23 0.22 -0.03 -0.23 -0.04 0.93 0.86 2j0sA1 ILE 349 HD13 0.16 0.02 -0.09 -0.04 0.88 0.93 2j0sA1 ILE 350 H 0.01 0.67 0.40 -0.55 8.25 8.78 2j0sA1 ILE 350 HA -0.09 0.33 1.02 -0.75 4.18 4.69 2j0sA1 ILE 350 HB -0.08 -0.10 0.17 -0.04 1.89 1.84 2j0sA1 ILE 350 HG12 -0.03 -0.03 -0.40 -0.04 1.49 1.00 2j0sA1 ILE 350 HG13 -0.03 0.00 -0.13 -0.04 1.21 1.02 2j0sA1 ILE 350 HG23 -0.64 -0.01 -0.18 -0.04 0.93 0.06 2j0sA1 ILE 350 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 2j0sA1 ASN 351 H -0.03 0.52 0.14 -0.55 8.53 8.62 2j0sA1 ASN 351 HA 0.16 0.06 0.95 -0.75 4.76 5.18 2j0sA1 ASN 351 HB2 0.10 -0.05 0.20 -0.04 2.88 3.08 2j0sA1 ASN 351 HB3 0.11 0.14 0.07 -0.04 2.79 3.07 2j0sA1 ASN 351 HD21 -0.13 0.01 -0.06 -0.04 7.03 6.82 2j0sA1 ASN 351 HD22 0.14 0.01 -0.08 -0.04 7.74 7.77 2j0sA1 TYR 352 H 0.18 0.40 0.16 -0.55 8.29 8.48 2j0sA1 TYR 352 HA -0.10 0.02 0.39 -0.75 4.56 4.12 2j0sA1 TYR 352 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 2j0sA1 TYR 352 HB3 0.11 0.03 0.05 -0.04 2.98 3.13 2j0sA1 TYR 352 HD2 0.21 -0.01 -0.14 -0.04 7.15 7.18 2j0sA1 TYR 352 HE2 0.37 0.02 -0.14 -0.04 6.85 7.05 2j0sA1 ASP 353 H 0.24 0.34 0.12 -0.55 8.40 8.55 2j0sA1 ASP 353 HA 0.14 0.16 0.65 -0.75 4.63 4.83 2j0sA1 ASP 353 HB2 0.16 -0.10 -0.02 -0.04 2.71 2.71 2j0sA1 ASP 353 HB3 0.11 0.06 0.07 -0.04 2.70 2.91 2j0sA1 LEU 354 H 0.08 0.09 0.07 -0.55 8.37 8.07 2j0sA1 LEU 354 HA 0.11 0.15 0.53 -0.75 4.35 4.38 2j0sA1 LEU 354 HB2 0.05 -0.08 0.07 -0.04 1.64 1.63 2j0sA1 LEU 354 HB3 0.06 0.11 -0.05 -0.04 1.64 1.72 2j0sA1 LEU 354 HG 0.07 0.04 -0.00 -0.04 1.64 1.71 2j0sA1 LEU 354 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2j0sA1 LEU 354 HD23 0.10 0.01 -0.09 -0.04 0.89 0.86 2j0sA1 PRO 355 HA 0.04 0.00 0.35 -0.51 4.44 4.33 2j0sA1 PRO 355 HB2 0.07 -0.08 -0.04 -0.04 2.28 2.19 2j0sA1 PRO 355 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 2j0sA1 PRO 355 HG2 0.19 0.08 0.01 -0.04 2.03 2.27 2j0sA1 PRO 355 HG3 0.18 0.06 -0.04 -0.04 2.03 2.19 2j0sA1 PRO 355 HD2 0.17 0.11 0.17 -0.04 3.68 4.09 2j0sA1 PRO 355 HD3 0.12 0.21 0.18 -0.04 3.65 4.12 2j0sA1 ASN 356 H 0.03 0.05 0.15 -0.55 8.53 8.22 2j0sA1 ASN 356 HA 0.02 0.21 0.48 -0.75 4.76 4.71 2j0sA1 ASN 356 HB2 0.02 -0.08 0.12 -0.04 2.88 2.91 2j0sA1 ASN 356 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 2j0sA1 ASN 356 HD21 0.02 0.02 0.05 -0.04 7.03 7.09 2j0sA1 ASN 356 HD22 0.02 -0.04 0.07 -0.04 7.74 7.75 2j0sA1 ASN 357 H 0.05 0.08 -0.21 -0.55 8.53 7.90 2j0sA1 ASN 357 HA 0.00 0.25 0.28 -0.75 4.76 4.54 2j0sA1 ASN 357 HB2 0.01 -0.05 0.21 -0.04 2.88 3.00 2j0sA1 ASN 357 HB3 0.01 0.23 0.02 -0.04 2.79 3.01 2j0sA1 ASN 357 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.99 2j0sA1 ASN 357 HD22 0.03 0.14 -0.08 -0.04 7.74 7.79 2j0sA1 ARG 358 H -0.00 0.21 0.13 -0.55 8.46 8.24 2j0sA1 ARG 358 HA 0.14 0.19 0.42 -0.75 4.34 4.33 2j0sA1 ARG 358 HB2 -0.09 -0.03 0.08 -0.04 1.90 1.81 2j0sA1 ARG 358 HB3 0.05 0.11 0.05 -0.04 1.80 1.97 2j0sA1 ARG 358 HG2 -0.10 0.07 -0.04 -0.04 1.67 1.56 2j0sA1 ARG 358 HG3 -0.15 -0.06 0.04 -0.04 1.67 1.46 2j0sA1 ARG 358 HD2 -0.82 -0.02 -0.00 -0.04 3.22 2.34 2j0sA1 ARG 358 HD3 -0.57 0.07 -0.03 -0.04 3.22 2.65 2j0sA1 GLU 359 H 0.12 0.04 -0.11 -0.55 8.60 8.10 2j0sA1 GLU 359 HA 0.24 0.17 0.39 -0.75 4.29 4.34 2j0sA1 GLU 359 HB2 0.13 -0.06 0.05 -0.04 2.09 2.17 2j0sA1 GLU 359 HB3 0.24 0.02 -0.06 -0.04 1.99 2.14 2j0sA1 GLU 359 HG2 0.13 0.03 -0.05 -0.04 2.34 2.41 2j0sA1 GLU 359 HG3 0.19 0.05 -0.04 -0.04 2.34 2.51 2j0sA1 LEU 360 H 0.12 0.05 -0.21 -0.55 8.37 7.78 2j0sA1 LEU 360 HA 0.12 0.04 0.32 -0.75 4.35 4.07 2j0sA1 LEU 360 HB2 0.06 0.05 0.03 -0.04 1.64 1.75 2j0sA1 LEU 360 HB3 -0.01 0.05 -0.00 -0.04 1.64 1.64 2j0sA1 LEU 360 HG 0.05 -0.05 0.01 -0.04 1.64 1.61 2j0sA1 LEU 360 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2j0sA1 LEU 360 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 2j0sA1 TYR 361 H 0.21 0.22 -0.58 -0.55 8.29 7.58 2j0sA1 TYR 361 HA -0.02 0.02 0.37 -0.75 4.56 4.18 2j0sA1 TYR 361 HB2 0.06 0.01 0.07 -0.04 3.06 3.15 2j0sA1 TYR 361 HB3 0.10 0.19 0.10 -0.04 2.98 3.32 2j0sA1 TYR 361 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.97 2j0sA1 TYR 361 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 2j0sA1 ILE 362 H 0.09 0.29 -0.12 -0.55 8.25 7.96 2j0sA1 ILE 362 HA -0.22 0.10 0.37 -0.75 4.18 3.68 2j0sA1 ILE 362 HB -0.17 0.03 0.13 -0.04 1.89 1.84 2j0sA1 ILE 362 HG12 -0.27 0.03 0.05 -0.04 1.49 1.27 2j0sA1 ILE 362 HG13 -0.32 -0.05 -0.01 -0.04 1.21 0.79 2j0sA1 ILE 362 HG23 -0.31 0.00 -0.17 -0.04 0.93 0.41 2j0sA1 ILE 362 HD13 -0.67 0.03 -0.08 -0.04 0.88 0.12 2j0sA1 HIS 363 H -0.01 0.29 -0.22 -0.55 8.41 7.93 2j0sA1 HIS 363 HA -0.03 -0.00 0.41 -0.75 4.63 4.25 2j0sA1 HIS 363 HB2 -0.04 -0.05 0.07 -0.04 3.26 3.21 2j0sA1 HIS 363 HB3 -0.01 0.23 -0.08 -0.04 3.20 3.29 2j0sA1 HIS 363 HD2 0.03 0.07 -0.27 -0.04 6.97 6.75 2j0sA1 HIS 363 HE1 0.02 -0.28 0.13 -0.04 7.75 7.57 2j0sA1 ARG 364 H -0.10 0.60 0.01 -0.55 8.46 8.42 2j0sA1 ARG 364 HA -0.14 0.04 0.38 -0.75 4.34 3.87 2j0sA1 ARG 364 HB2 -0.31 0.07 0.18 -0.04 1.90 1.80 2j0sA1 ARG 364 HB3 -0.42 -0.01 -0.04 -0.04 1.80 1.28 2j0sA1 ARG 364 HG2 -1.45 -0.07 -0.00 -0.04 1.67 0.11 2j0sA1 ARG 364 HG3 -0.38 0.06 0.08 -0.04 1.67 1.39 2j0sA1 ARG 364 HD2 -0.24 0.02 -0.05 -0.04 3.22 2.91 2j0sA1 ARG 364 HD3 -0.63 0.04 -0.04 -0.04 3.22 2.54 2j0sA1 ILE 365 H -0.29 0.50 -0.12 -0.55 8.25 7.79 2j0sA1 ILE 365 HA -0.05 -0.02 0.22 -0.75 4.18 3.58 2j0sA1 ILE 365 HB -0.14 -0.00 -0.00 -0.04 1.89 1.70 2j0sA1 ILE 365 HG12 -0.40 0.13 0.08 -0.04 1.49 1.26 2j0sA1 ILE 365 HG13 -0.17 0.06 -0.22 -0.04 1.21 0.84 2j0sA1 ILE 365 HG23 -0.55 0.02 0.00 -0.04 0.93 0.35 2j0sA1 ILE 365 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.53 2j0sA1 GLY 366 H -0.06 0.26 -0.62 -0.55 8.43 7.46 2j0sA1 GLY 366 HA2 -0.01 0.12 0.35 -0.51 4.01 3.96 2j0sA1 GLY 366 HA3 -0.02 -0.12 0.33 -0.51 4.01 3.68 2j0sA1 ARG 367 H 0.14 0.43 -0.38 -0.55 8.46 8.09 2j0sA1 ARG 367 HA 0.21 0.00 0.50 -0.75 4.34 4.30 2j0sA1 ARG 367 HB2 0.32 0.06 0.03 -0.04 1.90 2.26 2j0sA1 ARG 367 HB3 0.45 -0.09 -0.03 -0.04 1.80 2.09 2j0sA1 ARG 367 HG2 0.46 0.08 0.08 -0.04 1.67 2.25 2j0sA1 ARG 367 HG3 0.82 -0.08 -0.02 -0.04 1.67 2.36 2j0sA1 ARG 367 HD2 0.27 -0.01 -0.22 -0.04 3.22 3.22 2j0sA1 ARG 367 HD3 0.27 0.12 -0.05 -0.04 3.22 3.52 2j0sA1 SER 368 H 0.10 0.27 -0.29 -0.55 8.46 8.00 2j0sA1 SER 368 HA 0.09 0.39 0.66 -0.75 4.49 4.87 2j0sA1 SER 368 HB2 0.05 -0.02 -0.12 -0.04 3.95 3.82 2j0sA1 SER 368 HB3 0.07 -0.13 -0.29 -0.04 3.93 3.53 2j0sA1 GLY 369 H 0.04 0.27 0.02 -0.55 8.43 8.22 2j0sA1 GLY 369 HA2 0.02 0.21 -0.03 -0.51 4.01 3.71 2j0sA1 GLY 369 HA3 0.01 -0.04 0.16 -0.51 4.01 3.62 2j0sA1 ARG 370 H 0.06 0.18 -0.22 -0.55 8.46 7.92 2j0sA1 ARG 370 HA 0.07 0.01 0.29 -0.75 4.34 3.96 2j0sA1 ARG 370 HB2 0.08 0.04 0.05 -0.04 1.90 2.02 2j0sA1 ARG 370 HB3 0.09 -0.09 -0.02 -0.04 1.80 1.74 2j0sA1 ARG 370 HG2 0.09 0.15 -0.16 -0.04 1.67 1.71 2j0sA1 ARG 370 HG3 0.09 -0.16 -0.20 -0.04 1.67 1.36 2j0sA1 ARG 370 HD2 0.08 0.06 -0.25 -0.04 3.22 3.06 2j0sA1 ARG 370 HD3 0.12 0.23 -0.16 -0.04 3.22 3.37 2j0sA1 TYR 371 H 0.12 0.27 0.36 -0.55 8.29 8.48 2j0sA1 TYR 371 HA -0.02 0.07 0.45 -0.75 4.56 4.31 2j0sA1 TYR 371 HB2 -0.02 -0.09 0.03 -0.04 3.06 2.94 2j0sA1 TYR 371 HB3 -0.01 0.09 0.16 -0.04 2.98 3.17 2j0sA1 TYR 371 HD2 -0.04 0.04 0.08 -0.04 7.15 7.19 2j0sA1 TYR 371 HE2 -0.08 0.01 0.00 -0.04 6.85 6.73 2j0sA1 GLY 372 H -0.06 0.25 -0.15 -0.55 8.43 7.92 2j0sA1 GLY 372 HA2 -0.09 -0.08 0.26 -0.51 4.01 3.60 2j0sA1 GLY 372 HA3 -0.12 0.05 0.41 -0.51 4.01 3.84 2j0sA1 ARG 373 H 0.02 0.31 -0.65 -0.55 8.46 7.58 2j0sA1 ARG 373 HA 0.02 0.04 0.50 -0.75 4.34 4.14 2j0sA1 ARG 373 HB2 0.04 0.02 -0.06 -0.04 1.90 1.85 2j0sA1 ARG 373 HB3 0.03 0.10 -0.03 -0.04 1.80 1.85 2j0sA1 ARG 373 HG2 0.03 -0.05 0.07 -0.04 1.67 1.68 2j0sA1 ARG 373 HG3 0.05 0.02 -0.01 -0.04 1.67 1.68 2j0sA1 ARG 373 HD2 0.03 0.09 0.07 -0.04 3.22 3.37 2j0sA1 ARG 373 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 2j0sA1 LYS 374 H 0.01 0.09 0.21 -0.55 8.42 8.18 2j0sA1 LYS 374 HA 0.01 0.25 0.74 -0.75 4.32 4.57 2j0sA1 LYS 374 HB2 0.02 -0.06 0.25 -0.04 1.87 2.04 2j0sA1 LYS 374 HB3 0.02 0.17 0.21 -0.04 1.79 2.15 2j0sA1 LYS 374 HG2 0.01 0.00 0.14 -0.04 1.46 1.58 2j0sA1 LYS 374 HG3 0.01 -0.06 0.14 -0.04 1.46 1.51 2j0sA1 LYS 374 HD2 0.01 -0.00 0.09 -0.04 1.69 1.75 2j0sA1 LYS 374 HD3 0.02 0.15 0.13 -0.04 1.68 1.94 2j0sA1 LYS 374 HE2 0.01 -0.03 0.06 -0.04 2.99 3.00 2j0sA1 LYS 374 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 2j0sA1 GLY 375 H 0.01 0.64 0.44 -0.55 8.43 8.97 2j0sA1 GLY 375 HA2 0.03 0.21 0.83 -0.51 4.01 4.57 2j0sA1 GLY 375 HA3 0.02 -0.09 0.34 -0.51 4.01 3.77 2j0sA1 VAL 376 H 0.04 0.44 0.29 -0.55 8.24 8.46 2j0sA1 VAL 376 HA 0.05 0.29 0.86 -0.75 4.13 4.58 2j0sA1 VAL 376 HB 0.09 -0.00 0.13 -0.04 2.12 2.29 2j0sA1 VAL 376 HG13 0.27 -0.02 -0.18 -0.04 0.97 1.00 2j0sA1 VAL 376 HG23 0.15 -0.01 -0.26 -0.04 0.95 0.79 2j0sA1 ALA 377 H -0.01 0.79 0.37 -0.55 8.40 9.00 2j0sA1 ALA 377 HA 0.05 0.24 1.07 -0.75 4.34 4.94 2j0sA1 ALA 377 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.37 2j0sA1 ILE 378 H 0.07 0.65 0.31 -0.55 8.25 8.73 2j0sA1 ILE 378 HA 0.23 0.19 0.88 -0.75 4.18 4.73 2j0sA1 ILE 378 HB 0.10 -0.02 0.06 -0.04 1.89 1.99 2j0sA1 ILE 378 HG12 0.34 0.03 -0.17 -0.04 1.49 1.66 2j0sA1 ILE 378 HG13 0.20 -0.04 -0.47 -0.04 1.21 0.86 2j0sA1 ILE 378 HG23 0.33 -0.02 -0.31 -0.04 0.93 0.89 2j0sA1 ILE 378 HD13 0.13 0.01 -0.14 -0.04 0.88 0.84 2j0sA1 ASN 379 H 0.26 0.62 0.23 -0.55 8.53 9.09 2j0sA1 ASN 379 HA 0.10 0.10 0.79 -0.75 4.76 4.99 2j0sA1 ASN 379 HB2 0.27 0.00 0.17 -0.04 2.88 3.28 2j0sA1 ASN 379 HB3 0.19 -0.00 -0.05 -0.04 2.79 2.88 2j0sA1 ASN 379 HD21 0.37 -0.03 -0.11 -0.04 7.03 7.22 2j0sA1 ASN 379 HD22 0.26 0.31 -0.00 -0.04 7.74 8.27 2j0sA1 PHE 380 H 0.09 0.64 0.20 -0.55 8.34 8.73 2j0sA1 PHE 380 HA 0.09 0.17 0.92 -0.75 4.62 5.04 2j0sA1 PHE 380 HB2 -0.07 0.14 0.22 -0.04 3.15 3.39 2j0sA1 PHE 380 HB3 -0.07 -0.08 0.02 -0.04 3.06 2.89 2j0sA1 PHE 380 HD2 -0.25 -0.02 -0.21 -0.04 7.28 6.75 2j0sA1 PHE 380 HE2 0.09 0.03 -0.12 -0.04 7.38 7.34 2j0sA1 PHE 380 HZ 0.06 0.05 -0.23 -0.04 7.32 7.16 2j0sA1 VAL 381 H 0.18 0.63 0.26 -0.55 8.24 8.76 2j0sA1 VAL 381 HA 0.06 0.11 0.81 -0.75 4.13 4.36 2j0sA1 VAL 381 HB -0.03 -0.10 -0.32 -0.04 2.12 1.63 2j0sA1 VAL 381 HG13 0.03 0.02 -0.40 -0.04 0.97 0.58 2j0sA1 VAL 381 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 2j0sA1 LYS 382 H 0.01 0.15 0.10 -0.55 8.42 8.12 2j0sA1 LYS 382 HA -0.03 0.30 0.82 -0.75 4.32 4.66 2j0sA1 LYS 382 HB2 -0.04 -0.01 -0.13 -0.04 1.87 1.65 2j0sA1 LYS 382 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.75 2j0sA1 LYS 382 HG2 -0.07 -0.06 -0.20 -0.04 1.46 1.09 2j0sA1 LYS 382 HG3 -0.11 0.17 -0.18 -0.04 1.46 1.30 2j0sA1 LYS 382 HD2 -0.15 0.20 -0.08 -0.04 1.69 1.62 2j0sA1 LYS 382 HD3 -0.10 -0.14 -0.20 -0.04 1.68 1.20 2j0sA1 LYS 382 HE2 -0.08 -0.05 0.03 -0.04 2.99 2.86 2j0sA1 LYS 382 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2j0sA1 ASN 383 H -0.04 0.44 0.17 -0.55 8.53 8.55 2j0sA1 ASN 383 HA -0.04 0.11 0.39 -0.75 4.76 4.47 2j0sA1 ASN 383 HB2 -0.05 -0.08 -0.12 -0.04 2.88 2.59 2j0sA1 ASN 383 HB3 -0.04 0.06 0.14 -0.04 2.79 2.90 2j0sA1 ASN 383 HD21 -0.09 0.09 0.09 -0.04 7.03 7.08 2j0sA1 ASN 383 HD22 -0.06 -0.02 0.05 -0.04 7.74 7.67 2j0sA1 ASP 384 H -0.04 0.14 0.16 -0.55 8.40 8.11 2j0sA1 ASP 384 HA -0.04 0.11 0.38 -0.75 4.63 4.33 2j0sA1 ASP 384 HB2 -0.03 0.02 0.12 -0.04 2.71 2.77 2j0sA1 ASP 384 HB3 -0.03 0.01 0.13 -0.04 2.70 2.76 2j0sA1 ASP 385 H -0.04 0.56 -0.05 -0.55 8.40 8.32 2j0sA1 ASP 385 HA -0.04 0.04 0.58 -0.75 4.63 4.46 2j0sA1 ASP 385 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 2j0sA1 ASP 385 HB3 -0.01 0.00 0.06 -0.04 2.70 2.71 2j0sA1 ILE 386 H -0.08 0.43 -0.40 -0.55 8.25 7.65 2j0sA1 ILE 386 HA -0.21 0.05 0.41 -0.75 4.18 3.67 2j0sA1 ILE 386 HB -0.20 0.04 -0.00 -0.04 1.89 1.69 2j0sA1 ILE 386 HG12 -0.28 0.04 -0.06 -0.04 1.49 1.15 2j0sA1 ILE 386 HG13 -0.23 -0.02 -0.18 -0.04 1.21 0.75 2j0sA1 ILE 386 HG23 -0.09 0.04 -0.02 -0.04 0.93 0.82 2j0sA1 ILE 386 HD13 -0.93 -0.00 -0.04 -0.04 0.88 -0.13 2j0sA1 ARG 387 H -0.07 0.36 -0.23 -0.55 8.46 7.96 2j0sA1 ARG 387 HA -0.06 0.06 0.40 -0.75 4.34 3.98 2j0sA1 ARG 387 HB2 -0.05 0.14 0.16 -0.04 1.90 2.11 2j0sA1 ARG 387 HB3 -0.04 -0.00 0.01 -0.04 1.80 1.73 2j0sA1 ARG 387 HG2 -0.04 0.02 0.04 -0.04 1.67 1.65 2j0sA1 ARG 387 HG3 -0.05 -0.07 0.07 -0.04 1.67 1.58 2j0sA1 ARG 387 HD2 -0.04 0.11 0.15 -0.04 3.22 3.40 2j0sA1 ARG 387 HD3 -0.03 -0.00 0.04 -0.04 3.22 3.19 2j0sA1 ILE 388 H -0.06 0.23 -0.20 -0.55 8.25 7.67 2j0sA1 ILE 388 HA -0.05 0.04 0.46 -0.75 4.18 3.88 2j0sA1 ILE 388 HB -0.04 0.23 0.13 -0.04 1.89 2.17 2j0sA1 ILE 388 HG12 -0.03 -0.00 0.03 -0.04 1.49 1.44 2j0sA1 ILE 388 HG13 -0.04 -0.03 0.05 -0.04 1.21 1.15 2j0sA1 ILE 388 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2j0sA1 ILE 388 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2j0sA1 LEU 389 H -0.08 0.35 -0.25 -0.55 8.37 7.84 2j0sA1 LEU 389 HA -0.13 0.02 0.45 -0.75 4.35 3.94 2j0sA1 LEU 389 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 2j0sA1 LEU 389 HB3 -0.14 0.14 0.08 -0.04 1.64 1.68 2j0sA1 LEU 389 HG -0.04 0.03 -0.18 -0.04 1.64 1.41 2j0sA1 LEU 389 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 2j0sA1 LEU 389 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2j0sA1 ARG 390 H -0.09 0.63 -0.05 -0.55 8.46 8.40 2j0sA1 ARG 390 HA -0.03 0.06 0.50 -0.75 4.34 4.11 2j0sA1 ARG 390 HB2 -0.05 0.06 0.12 -0.04 1.90 1.99 2j0sA1 ARG 390 HB3 -0.03 -0.01 0.00 -0.04 1.80 1.72 2j0sA1 ARG 390 HG2 -0.12 0.13 -0.02 -0.04 1.67 1.61 2j0sA1 ARG 390 HG3 -0.06 -0.05 -0.07 -0.04 1.67 1.45 2j0sA1 ARG 390 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2j0sA1 ARG 390 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2j0sA1 ASP 391 H -0.06 0.56 -0.18 -0.55 8.40 8.18 2j0sA1 ASP 391 HA -0.03 0.03 0.49 -0.75 4.63 4.37 2j0sA1 ASP 391 HB2 -0.07 0.14 0.19 -0.04 2.71 2.93 2j0sA1 ASP 391 HB3 -0.08 -0.07 0.02 -0.04 2.70 2.53 2j0sA1 ILE 392 H -0.08 0.47 -0.20 -0.55 8.25 7.88 2j0sA1 ILE 392 HA -0.04 -0.06 0.43 -0.75 4.18 3.75 2j0sA1 ILE 392 HB -0.22 0.20 0.16 -0.04 1.89 1.99 2j0sA1 ILE 392 HG12 -0.02 -0.12 0.02 -0.04 1.49 1.33 2j0sA1 ILE 392 HG13 -0.09 0.03 0.03 -0.04 1.21 1.13 2j0sA1 ILE 392 HG23 -0.34 -0.02 -0.16 -0.04 0.93 0.37 2j0sA1 ILE 392 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.56 2j0sA1 GLU 393 H -0.04 0.48 -0.21 -0.55 8.60 8.28 2j0sA1 GLU 393 HA 0.06 -0.02 0.26 -0.75 4.29 3.84 2j0sA1 GLU 393 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2j0sA1 GLU 393 HB3 0.01 0.10 0.14 -0.04 1.99 2.21 2j0sA1 GLU 393 HG2 0.04 0.09 -0.26 -0.04 2.34 2.17 2j0sA1 GLU 393 HG3 0.05 -0.10 -0.40 -0.04 2.34 1.85 2j0sA1 GLN 394 H 0.01 0.50 -0.19 -0.55 8.47 8.25 2j0sA1 GLN 394 HA 0.02 0.06 0.44 -0.75 4.36 4.13 2j0sA1 GLN 394 HB2 0.01 0.04 0.12 -0.04 2.15 2.29 2j0sA1 GLN 394 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 2j0sA1 GLN 394 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 2j0sA1 GLN 394 HG3 0.01 -0.00 0.05 -0.04 2.39 2.40 2j0sA1 GLN 394 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2j0sA1 GLN 394 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 2j0sA1 TYR 395 H 0.07 0.49 -0.13 -0.55 8.29 8.17 2j0sA1 TYR 395 HA -0.14 -0.00 0.31 -0.75 4.56 3.98 2j0sA1 TYR 395 HB2 -0.20 0.06 0.12 -0.04 3.06 3.00 2j0sA1 TYR 395 HB3 -0.43 0.10 0.14 -0.04 2.98 2.74 2j0sA1 TYR 395 HD2 -0.87 0.05 -0.03 -0.04 7.15 6.26 2j0sA1 TYR 395 HE2 -0.18 -0.03 -0.02 -0.04 6.85 6.57 2j0sA1 TYR 396 H 0.06 0.40 -0.29 -0.55 8.29 7.90 2j0sA1 TYR 396 HA -0.14 0.07 0.42 -0.75 4.56 4.16 2j0sA1 TYR 396 HB2 0.04 0.09 0.02 -0.04 3.06 3.17 2j0sA1 TYR 396 HB3 0.02 -0.02 0.08 -0.04 2.98 3.01 2j0sA1 TYR 396 HD2 0.02 0.22 0.03 -0.04 7.15 7.38 2j0sA1 TYR 396 HE2 0.14 -0.05 -0.00 -0.04 6.85 6.90 2j0sA1 SER 397 H 0.02 0.35 -0.44 -0.55 8.46 7.84 2j0sA1 SER 397 HA 0.02 0.03 0.36 -0.75 4.49 4.16 2j0sA1 SER 397 HB2 0.01 0.01 -0.07 -0.04 3.95 3.85 2j0sA1 SER 397 HB3 0.01 -0.02 0.27 -0.04 3.93 4.15 2j0sA1 THR 398 H 0.08 0.38 -0.04 -0.55 8.28 8.15 2j0sA1 THR 398 HA 0.04 0.22 0.78 -0.75 4.39 4.67 2j0sA1 THR 398 HB 0.08 0.06 -0.16 -0.04 4.32 4.26 2j0sA1 THR 398 HG23 0.12 -0.02 -0.15 -0.04 1.22 1.12 2j0sA1 GLN 399 H 0.02 0.27 0.12 -0.55 8.47 8.33 2j0sA1 GLN 399 HA 0.04 0.09 0.70 -0.75 4.36 4.44 2j0sA1 GLN 399 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 2j0sA1 GLN 399 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2j0sA1 GLN 399 HG2 0.03 0.13 -0.10 -0.04 2.40 2.42 2j0sA1 GLN 399 HG3 0.02 0.02 -0.30 -0.04 2.39 2.09 2j0sA1 GLN 399 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2j0sA1 GLN 399 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 2j0sA1 ILE 400 H 0.08 0.20 -0.07 -0.55 8.25 7.91 2j0sA1 ILE 400 HA 0.02 0.41 0.63 -0.75 4.18 4.48 2j0sA1 ILE 400 HB 0.15 -0.06 0.05 -0.04 1.89 1.98 2j0sA1 ILE 400 HG12 0.07 0.15 -0.27 -0.04 1.49 1.41 2j0sA1 ILE 400 HG13 0.06 -0.10 -0.48 -0.04 1.21 0.64 2j0sA1 ILE 400 HG23 0.22 -0.03 -0.37 -0.04 0.93 0.71 2j0sA1 ILE 400 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.66 2j0sA1 ASP 401 H 0.08 0.32 0.05 -0.55 8.40 8.30 2j0sA1 ASP 401 HA 0.23 0.16 0.83 -0.75 4.63 5.09 2j0sA1 ASP 401 HB2 0.08 0.08 0.04 -0.04 2.71 2.88 2j0sA1 ASP 401 HB3 0.04 -0.11 0.18 -0.04 2.70 2.76 2j0sA1 GLU 402 H -0.20 0.09 0.13 -0.55 8.60 8.07 2j0sA1 GLU 402 HA -0.88 0.07 0.39 -0.75 4.29 3.12 2j0sA1 GLU 402 HB2 -0.13 -0.04 0.12 -0.04 2.09 2.00 2j0sA1 GLU 402 HB3 -0.17 0.16 0.02 -0.04 1.99 1.95 2j0sA1 GLU 402 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 2j0sA1 GLU 402 HG3 -0.45 -0.03 0.05 -0.04 2.34 1.86 2j0sA1 MET 403 H -0.19 0.42 0.33 -0.55 8.47 8.49 2j0sA1 MET 403 HA -0.57 0.10 0.52 -0.75 4.52 3.81 2j0sA1 MET 403 HB2 0.00 -0.06 0.03 -0.04 2.15 2.09 2j0sA1 MET 403 HB3 -0.09 -0.06 0.08 -0.04 2.03 1.92 2j0sA1 MET 403 HG2 -0.26 0.22 -0.13 -0.04 2.63 2.43 2j0sA1 MET 403 HG3 -0.40 -0.01 -0.01 -0.04 2.56 2.10 2j0sA1 MET 403 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.95 2j0sA1 PRO 404 HA -0.14 0.09 0.51 -0.51 4.44 4.39 2j0sA1 PRO 404 HB2 -0.13 -0.11 -0.04 -0.04 2.28 1.95 2j0sA1 PRO 404 HB3 -0.14 0.07 0.05 -0.04 2.02 1.96 2j0sA1 PRO 404 HG2 -0.33 -0.00 -0.30 -0.04 2.03 1.36 2j0sA1 PRO 404 HG3 -0.35 0.09 -0.05 -0.04 2.03 1.68 2j0sA1 PRO 404 HD2 -1.03 0.05 0.11 -0.04 3.68 2.76 2j0sA1 PRO 404 HD3 -1.13 0.22 0.16 -0.04 3.65 2.86 2j0sA1 MET 405 H -0.08 0.12 0.11 -0.55 8.47 8.07 2j0sA1 MET 405 HA -0.07 0.10 0.43 -0.75 4.52 4.23 2j0sA1 MET 405 HB2 -0.05 -0.05 0.15 -0.04 2.15 2.16 2j0sA1 MET 405 HB3 -0.04 0.03 0.03 -0.04 2.03 2.01 2j0sA1 MET 405 HG2 -0.04 0.03 0.05 -0.04 2.63 2.62 2j0sA1 MET 405 HG3 -0.05 -0.02 0.08 -0.04 2.56 2.54 2j0sA1 MET 405 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.06 2j0sA1 ASN 406 H -0.07 0.06 -0.15 -0.55 8.53 7.82 2j0sA1 ASN 406 HA -0.04 0.10 0.41 -0.75 4.76 4.47 2j0sA1 ASN 406 HB2 -0.03 0.05 0.11 -0.04 2.88 2.97 2j0sA1 ASN 406 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 2j0sA1 ASN 406 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.91 2j0sA1 ASN 406 HD22 -0.05 0.05 0.02 -0.04 7.74 7.72 2j0sA1 VAL 407 H -0.07 0.47 -0.03 -0.55 8.24 8.05 2j0sA1 VAL 407 HA -0.13 0.07 0.21 -0.75 4.13 3.53 2j0sA1 VAL 407 HB -0.04 0.03 -0.10 -0.04 2.12 1.97 2j0sA1 VAL 407 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 2j0sA1 VAL 407 HG23 -0.11 0.09 -0.03 -0.04 0.95 0.86 2j0sA1 ALA 408 H -0.03 0.04 -0.13 -0.55 8.40 7.74 2j0sA1 ALA 408 HA -0.01 0.01 0.28 -0.75 4.34 3.87 2j0sA1 ALA 408 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2j0sA1 ASP 409 H 0.01 -0.14 0.12 -0.55 8.40 7.85 2j0sA1 ASP 409 HA 0.00 0.02 0.18 -0.75 4.63 4.08 2j0sA1 ASP 409 HB2 -0.01 -0.22 -0.68 -0.04 2.71 1.76 2j0sA1 ASP 409 HB3 -0.01 0.20 -0.27 -0.04 2.70 2.58 2j0sA1 LEU 410 H 0.03 0.43 0.15 -0.55 8.37 8.43 2j0sA1 LEU 410 HA 0.04 0.16 0.78 -0.75 4.35 4.58 2j0sA1 ILE 411 H 0.03 -0.10 -0.04 -0.55 8.25 7.60 2j0sA1 ILE 411 HA 0.04 0.10 -0.06 -0.75 4.18 3.51