============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 8 0.840 -10.419 7.503 -3.921 -99.200 -91.000 HIS 13 0.900 -8.856 -0.877 -7.163 -99.200 -91.000 TYR 21 0.840 1.785 11.259 -5.809 -99.200 -91.000 TRP 33 1.040 7.067 18.658 4.298 -99.200 -91.000 TRP6 33 1.020 5.065 19.856 3.894 -99.200 -91.000 HIS 39 0.900 3.571 20.361 10.949 -99.200 -91.000 HIS 56 0.900 -8.248 12.015 15.532 -99.200 -91.000 PHE 68 1.000 -12.222 13.775 -8.176 -99.200 -91.000 HIS 69 0.900 -14.450 9.158 0.799 -99.200 -91.000 TYR 72 0.840 -20.735 15.966 2.197 -99.200 -91.000 HIS 96 0.900 -15.620 19.678 -0.211 -99.200 -91.000 TYR 101 0.840 -21.433 28.839 10.909 -99.200 -91.000 HIS 125 0.900 -13.882 12.049 -18.769 -99.200 -91.000 PHE 137 1.000 -14.593 3.477 -28.214 -99.200 -91.000 HIS 141 0.900 -13.983 -1.892 -26.642 -99.200 -91.000 HIS 147 0.900 -15.642 -12.743 -28.408 -99.200 -91.000 TRP 149 1.040 -16.732 -6.799 -39.049 -99.200 -91.000 TRP6 149 1.020 -14.586 -6.068 -38.358 -99.200 -91.000 TYR 159 0.840 -24.671 11.692 -37.483 -99.200 -91.000 TYR 176 0.840 -10.495 30.466 -24.227 -99.200 -91.000 PHE 185 1.000 -10.769 17.211 -32.664 -99.200 -91.000 TYR 192 0.840 -18.742 33.135 -25.205 -99.200 -91.000 TYR 193 0.840 -25.839 32.088 -20.758 -99.200 -91.000 TYR 195 0.840 -25.040 33.351 -15.542 -99.200 -91.000 HIS 231 0.900 -24.779 29.774 -11.102 -99.200 -91.000 PHE 246 1.000 -30.078 20.669 -25.178 -99.200 -91.000 TRP 251 1.040 -24.215 13.045 -30.553 -99.200 -91.000 TRP6 251 1.020 -24.043 14.028 -32.699 -99.200 -91.000 TYR 278 0.840 -26.032 13.506 -19.946 -99.200 -91.000 TRP 283 1.040 -22.576 9.783 -12.396 -99.200 -91.000 TRP6 283 1.020 -23.985 8.170 -13.348 -99.200 -91.000 PHE 284 1.000 -28.692 15.696 -6.300 -99.200 -91.000 HIS 292 0.900 -28.439 8.877 -11.714 -99.200 -91.000 TRP 294 1.040 -28.711 10.727 -16.140 -99.200 -91.000 TRP6 294 1.020 -27.426 12.582 -15.448 -99.200 -91.000 TYR 301 0.840 -30.438 3.596 -34.462 -99.200 -91.000 HIS 310 0.900 -16.365 13.799 -9.982 -99.200 -91.000 TYR 311 0.840 -12.335 8.504 -15.269 -99.200 -91.000 TYR 322 0.840 -6.455 17.490 -8.190 -99.200 -91.000 PHE 333 1.000 -1.885 27.108 9.095 -99.200 -91.000 PHE 334 1.000 2.470 22.754 8.001 -99.200 -91.000 PHE 338 1.000 -0.206 32.748 7.821 -99.200 -91.000 TYR 340 0.840 -2.354 30.568 2.362 -99.200 -91.000 TYR 352 0.840 -16.866 34.528 0.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6iC1 ALA 1 HA 0.36 -0.04 0.19 -0.75 4.34 4.10 2j6iC1 ALA 1 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 2j6iC1 LYS 2 H 0.09 0.19 0.19 -0.55 8.42 8.34 2j6iC1 LYS 2 HA 0.04 0.23 1.05 -0.75 4.32 4.89 2j6iC1 LYS 2 HB2 0.05 0.00 0.15 -0.04 1.87 2.04 2j6iC1 LYS 2 HB3 0.06 0.07 0.31 -0.04 1.79 2.19 2j6iC1 LYS 2 HG2 0.04 -0.08 -0.26 -0.04 1.46 1.12 2j6iC1 LYS 2 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 2j6iC1 LYS 2 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.67 2j6iC1 LYS 2 HD3 0.09 0.08 -0.24 -0.04 1.68 1.57 2j6iC1 LYS 2 HE2 0.16 -0.02 -0.11 -0.04 2.99 2.98 2j6iC1 LYS 2 HE3 0.07 -0.04 -0.09 -0.04 2.99 2.89 2j6iC1 ILE 3 H 0.01 0.86 0.29 -0.55 8.25 8.87 2j6iC1 ILE 3 HA 0.00 0.27 0.91 -0.75 4.18 4.61 2j6iC1 ILE 3 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 2j6iC1 ILE 3 HG12 0.02 -0.01 -0.18 -0.04 1.49 1.28 2j6iC1 ILE 3 HG13 0.04 -0.04 -0.55 -0.04 1.21 0.62 2j6iC1 ILE 3 HG23 0.00 -0.03 -0.28 -0.04 0.93 0.58 2j6iC1 ILE 3 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 2j6iC1 VAL 4 H -0.00 0.68 0.41 -0.55 8.24 8.77 2j6iC1 VAL 4 HA -0.03 0.22 1.04 -0.75 4.13 4.61 2j6iC1 VAL 4 HB 0.01 -0.02 0.19 -0.04 2.12 2.27 2j6iC1 VAL 4 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 2j6iC1 VAL 4 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2j6iC1 LEU 5 H -0.01 1.03 0.39 -0.55 8.37 9.23 2j6iC1 LEU 5 HA 0.01 0.16 0.93 -0.75 4.35 4.70 2j6iC1 LEU 5 HB2 0.02 0.01 -0.14 -0.04 1.64 1.49 2j6iC1 LEU 5 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 2j6iC1 LEU 5 HG 0.02 -0.09 -0.27 -0.04 1.64 1.26 2j6iC1 LEU 5 HD13 0.02 0.02 -0.22 -0.04 0.93 0.71 2j6iC1 LEU 5 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.69 2j6iC1 VAL 6 H 0.01 0.73 0.27 -0.55 8.24 8.71 2j6iC1 VAL 6 HA 0.05 0.40 1.06 -0.75 4.13 4.88 2j6iC1 VAL 6 HB 0.00 -0.04 0.23 -0.04 2.12 2.27 2j6iC1 VAL 6 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 2j6iC1 VAL 6 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 2j6iC1 LEU 7 H 0.06 0.50 0.24 -0.55 8.37 8.63 2j6iC1 LEU 7 HA -0.00 0.13 0.68 -0.75 4.35 4.40 2j6iC1 LEU 7 HB2 -0.04 -0.09 -0.30 -0.04 1.64 1.17 2j6iC1 LEU 7 HB3 -0.18 0.11 -0.10 -0.04 1.64 1.43 2j6iC1 LEU 7 HG -0.00 -0.03 -0.72 -0.04 1.64 0.85 2j6iC1 LEU 7 HD13 -0.00 -0.02 -0.38 -0.04 0.93 0.48 2j6iC1 LEU 7 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.67 2j6iC1 TYR 8 H -0.45 0.20 0.15 -0.55 8.29 7.64 2j6iC1 TYR 8 HA -0.63 0.19 0.87 -0.75 4.56 4.23 2j6iC1 TYR 8 HB2 -0.27 0.04 0.11 -0.04 3.06 2.90 2j6iC1 TYR 8 HB3 -0.53 0.10 0.11 -0.04 2.98 2.61 2j6iC1 TYR 8 HD2 -0.01 -0.00 -0.31 -0.04 7.15 6.79 2j6iC1 TYR 8 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 2j6iC1 ASP 9 H -0.02 0.24 0.19 -0.55 8.40 8.26 2j6iC1 ASP 9 HA 0.07 -0.05 0.89 -0.75 4.63 4.79 2j6iC1 ASP 9 HB2 0.01 0.08 0.17 -0.04 2.71 2.93 2j6iC1 ASP 9 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 2j6iC1 ALA 10 H 0.12 0.07 0.13 -0.55 8.40 8.17 2j6iC1 ALA 10 HA 0.04 0.22 0.48 -0.75 4.34 4.32 2j6iC1 ALA 10 HB3 0.16 0.01 -0.02 -0.04 1.41 1.53 2j6iC1 GLY 11 H 0.03 0.01 -0.15 -0.55 8.43 7.77 2j6iC1 GLY 11 HA2 -0.02 0.11 0.26 -0.51 4.01 3.86 2j6iC1 GLY 11 HA3 -0.05 0.12 0.41 -0.51 4.01 3.98 2j6iC1 LYS 12 H -0.18 0.21 0.20 -0.55 8.42 8.09 2j6iC1 LYS 12 HA -0.10 0.00 0.39 -0.75 4.32 3.85 2j6iC1 LYS 12 HB2 -0.14 0.04 0.11 -0.04 1.87 1.85 2j6iC1 LYS 12 HB3 -0.15 0.00 0.15 -0.04 1.79 1.75 2j6iC1 LYS 12 HG2 -0.41 0.01 0.08 -0.04 1.46 1.10 2j6iC1 LYS 12 HG3 -0.83 0.03 -0.10 -0.04 1.46 0.52 2j6iC1 LYS 12 HD2 -0.14 -0.00 -0.04 -0.04 1.69 1.46 2j6iC1 LYS 12 HD3 -0.14 0.02 0.01 -0.04 1.68 1.53 2j6iC1 LYS 12 HE2 -0.12 0.01 -0.01 -0.04 2.99 2.83 2j6iC1 LYS 12 HE3 -0.28 -0.02 -0.07 -0.04 2.99 2.58 2j6iC1 HIS 13 H -0.24 0.44 -0.41 -0.55 8.41 7.66 2j6iC1 HIS 13 HA -0.03 0.10 0.31 -0.75 4.63 4.26 2j6iC1 HIS 13 HB2 -0.04 0.08 0.06 -0.04 3.26 3.32 2j6iC1 HIS 13 HB3 -0.04 -0.00 0.05 -0.04 3.20 3.17 2j6iC1 HIS 13 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.87 2j6iC1 HIS 13 HE1 -0.06 0.02 0.02 -0.04 7.75 7.69 2j6iC1 ALA 14 H 0.03 0.34 -0.47 -0.55 8.40 7.75 2j6iC1 ALA 14 HA 0.02 0.17 0.68 -0.75 4.34 4.46 2j6iC1 ALA 14 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 2j6iC1 ALA 15 H -0.02 0.42 -0.43 -0.55 8.40 7.82 2j6iC1 ALA 15 HA -0.01 0.06 0.28 -0.75 4.34 3.91 2j6iC1 ALA 15 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 2j6iC1 ASP 16 H -0.00 0.16 -0.45 -0.55 8.40 7.56 2j6iC1 ASP 16 HA -0.01 0.18 0.53 -0.75 4.63 4.58 2j6iC1 ASP 16 HB2 -0.00 -0.00 0.12 -0.04 2.71 2.79 2j6iC1 ASP 16 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.63 2j6iC1 GLU 17 H -0.02 0.35 -0.41 -0.55 8.60 7.97 2j6iC1 GLU 17 HA -0.04 0.10 0.78 -0.75 4.29 4.37 2j6iC1 GLU 17 HB2 -0.02 0.13 -0.29 -0.04 2.09 1.88 2j6iC1 GLU 17 HB3 -0.03 0.05 0.10 -0.04 1.99 2.08 2j6iC1 GLU 17 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.29 2j6iC1 GLU 17 HG3 -0.08 -0.24 -0.16 -0.04 2.34 1.82 2j6iC1 GLU 18 H -0.07 0.20 0.07 -0.55 8.60 8.26 2j6iC1 GLU 18 HA -0.13 0.00 0.38 -0.75 4.29 3.78 2j6iC1 GLU 18 HB2 -0.08 0.00 0.03 -0.04 2.09 2.00 2j6iC1 GLU 18 HB3 -0.05 0.00 0.05 -0.04 1.99 1.95 2j6iC1 GLU 18 HG2 -0.05 -0.07 0.10 -0.04 2.34 2.28 2j6iC1 GLU 18 HG3 -0.06 0.00 -0.05 -0.04 2.34 2.18 2j6iC1 LYS 19 H -0.17 0.09 -0.14 -0.55 8.42 7.65 2j6iC1 LYS 19 HA -0.83 0.17 0.44 -0.75 4.32 3.34 2j6iC1 LYS 19 HB2 -0.10 -0.01 0.03 -0.04 1.87 1.75 2j6iC1 LYS 19 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 2j6iC1 LYS 19 HG2 0.08 0.06 0.02 -0.04 1.46 1.58 2j6iC1 LYS 19 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 2j6iC1 LYS 19 HD2 0.01 0.06 -0.01 -0.04 1.69 1.70 2j6iC1 LYS 19 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2j6iC1 LYS 19 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.82 2j6iC1 LYS 19 HE3 0.03 0.02 -0.11 -0.04 2.99 2.90 2j6iC1 LEU 20 H -0.21 0.28 -0.66 -0.55 8.37 7.23 2j6iC1 LEU 20 HA -0.07 0.06 0.57 -0.75 4.35 4.15 2j6iC1 LEU 20 HB2 -0.05 0.01 0.04 -0.04 1.64 1.59 2j6iC1 LEU 20 HB3 -0.05 0.09 0.15 -0.04 1.64 1.80 2j6iC1 LEU 20 HG 0.05 -0.11 -0.12 -0.04 1.64 1.43 2j6iC1 LEU 20 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 2j6iC1 LEU 20 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 2j6iC1 TYR 21 H -0.01 0.50 -0.10 -0.55 8.29 8.12 2j6iC1 TYR 21 HA 0.01 0.10 0.20 -0.75 4.56 4.11 2j6iC1 TYR 21 HB2 0.01 0.04 -0.03 -0.04 3.06 3.04 2j6iC1 TYR 21 HB3 0.02 -0.09 -0.07 -0.04 2.98 2.81 2j6iC1 TYR 21 HD2 0.00 -0.05 -0.17 -0.04 7.15 6.89 2j6iC1 TYR 21 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 2j6iC1 GLY 22 H 0.06 0.11 -0.23 -0.55 8.43 7.82 2j6iC1 GLY 22 HA2 0.02 0.12 0.27 -0.51 4.01 3.91 2j6iC1 GLY 22 HA3 -0.03 0.04 0.32 -0.51 4.01 3.82 2j6iC1 CYS 23 H -0.01 0.33 -0.34 -0.55 8.50 7.94 2j6iC1 CYS 23 HA -0.21 0.28 0.88 -0.75 4.58 4.78 2j6iC1 CYS 23 HB2 0.14 -0.17 0.14 -0.04 2.97 3.05 2j6iC1 CYS 23 HB3 0.15 0.09 -0.16 -0.04 2.97 3.01 2j6iC1 THR 24 H 0.02 0.67 0.20 -0.55 8.28 8.63 2j6iC1 THR 24 HA 0.02 0.10 0.21 -0.75 4.39 3.96 2j6iC1 THR 24 HB 0.02 0.09 -0.09 -0.04 4.32 4.31 2j6iC1 THR 24 HG23 0.02 0.02 -0.40 -0.04 1.22 0.81 2j6iC1 GLU 25 H 0.04 -0.07 -0.33 -0.55 8.60 7.69 2j6iC1 GLU 25 HA 0.03 0.16 0.37 -0.75 4.29 4.10 2j6iC1 GLU 25 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 2j6iC1 GLU 25 HB3 0.02 0.13 -0.02 -0.04 1.99 2.08 2j6iC1 GLU 25 HG2 0.02 0.10 -0.00 -0.04 2.34 2.41 2j6iC1 GLU 25 HG3 0.02 0.10 -0.02 -0.04 2.34 2.40 2j6iC1 ASN 26 H 0.03 0.05 -0.15 -0.55 8.53 7.92 2j6iC1 ASN 26 HA 0.05 0.22 0.74 -0.75 4.76 5.02 2j6iC1 ASN 26 HB2 0.03 0.07 0.09 -0.04 2.88 3.03 2j6iC1 ASN 26 HB3 0.05 -0.04 0.04 -0.04 2.79 2.80 2j6iC1 ASN 26 HD21 -0.05 0.09 0.03 -0.04 7.03 7.06 2j6iC1 ASN 26 HD22 -0.08 0.47 -0.05 -0.04 7.74 8.05 2j6iC1 LYS 27 H 0.05 0.45 0.04 -0.55 8.42 8.40 2j6iC1 LYS 27 HA 0.05 0.07 0.26 -0.75 4.32 3.95 2j6iC1 LYS 27 HB2 0.08 -0.01 -0.30 -0.04 1.87 1.60 2j6iC1 LYS 27 HB3 0.07 -0.02 0.08 -0.04 1.79 1.87 2j6iC1 LYS 27 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 2j6iC1 LYS 27 HG3 0.04 0.09 -0.40 -0.04 1.46 1.15 2j6iC1 LYS 27 HD2 0.05 -0.06 -0.10 -0.04 1.69 1.54 2j6iC1 LYS 27 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2j6iC1 LYS 27 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2j6iC1 LYS 27 HE3 0.03 0.00 0.04 -0.04 2.99 3.01 2j6iC1 LEU 28 H 0.12 0.62 -0.00 -0.55 8.37 8.56 2j6iC1 LEU 28 HA 0.16 -0.04 0.22 -0.75 4.35 3.93 2j6iC1 LEU 28 HB2 0.08 0.13 -0.25 -0.04 1.64 1.57 2j6iC1 LEU 28 HB3 0.05 -0.01 0.15 -0.04 1.64 1.79 2j6iC1 LEU 28 HG 0.06 -0.04 -0.22 -0.04 1.64 1.40 2j6iC1 LEU 28 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 2j6iC1 LEU 28 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.74 2j6iC1 GLY 29 H 0.20 0.56 -0.37 -0.55 8.43 8.27 2j6iC1 GLY 29 HA2 0.17 0.04 0.32 -0.51 4.01 4.04 2j6iC1 GLY 29 HA3 0.10 0.03 0.48 -0.51 4.01 4.11 2j6iC1 ILE 30 H 0.13 0.55 -0.13 -0.55 8.25 8.26 2j6iC1 ILE 30 HA 0.26 0.19 0.88 -0.75 4.18 4.76 2j6iC1 ILE 30 HB 0.55 -0.05 0.05 -0.04 1.89 2.41 2j6iC1 ILE 30 HG12 0.14 0.34 0.01 -0.04 1.49 1.94 2j6iC1 ILE 30 HG13 0.17 -0.06 -0.34 -0.04 1.21 0.95 2j6iC1 ILE 30 HG23 0.15 0.05 -0.15 -0.04 0.93 0.95 2j6iC1 ILE 30 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.84 2j6iC1 ALA 31 H 0.13 0.16 -0.05 -0.55 8.40 8.10 2j6iC1 ALA 31 HA 0.09 0.10 0.32 -0.75 4.34 4.10 2j6iC1 ALA 31 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 2j6iC1 ASN 32 H 0.12 0.12 -0.16 -0.55 8.53 8.06 2j6iC1 ASN 32 HA 0.07 0.11 0.47 -0.75 4.76 4.65 2j6iC1 ASN 32 HB2 0.12 -0.00 0.03 -0.04 2.88 2.99 2j6iC1 ASN 32 HB3 0.09 0.06 -0.05 -0.04 2.79 2.86 2j6iC1 ASN 32 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2j6iC1 ASN 32 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77 2j6iC1 TRP 33 H 0.31 0.07 -0.27 -0.55 7.97 7.54 2j6iC1 TRP 33 HA 0.04 0.07 0.41 -0.75 4.62 4.39 2j6iC1 TRP 33 HB2 0.04 -0.01 0.08 -0.04 3.23 3.30 2j6iC1 TRP 33 HB3 0.06 0.08 0.11 -0.04 3.23 3.45 2j6iC1 TRP 33 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 2j6iC1 TRP 33 HE1 0.09 0.02 -0.04 -0.04 10.20 10.23 2j6iC1 TRP 33 HE3 0.10 -0.00 -0.02 -0.04 7.59 7.63 2j6iC1 TRP 33 HZ2 0.25 0.00 -0.05 -0.04 7.44 7.60 2j6iC1 TRP 33 HZ3 0.11 -0.03 -0.05 -0.04 7.13 7.11 2j6iC1 TRP 33 HH2 0.16 -0.04 -0.12 -0.04 7.19 7.15 2j6iC1 LEU 34 H 0.10 0.52 -0.18 -0.55 8.37 8.26 2j6iC1 LEU 34 HA -0.40 0.06 0.36 -0.75 4.35 3.62 2j6iC1 LEU 34 HB2 0.00 0.03 0.07 -0.04 1.64 1.71 2j6iC1 LEU 34 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.42 2j6iC1 LEU 34 HG 0.09 0.14 -0.01 -0.04 1.64 1.82 2j6iC1 LEU 34 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 2j6iC1 LEU 34 HD23 -0.46 -0.00 -0.12 -0.04 0.89 0.27 2j6iC1 LYS 35 H -0.00 0.52 0.04 -0.55 8.42 8.42 2j6iC1 LYS 35 HA -0.05 0.17 0.55 -0.75 4.32 4.24 2j6iC1 LYS 35 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 2j6iC1 LYS 35 HB3 0.02 0.02 0.23 -0.04 1.79 2.01 2j6iC1 LYS 35 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 2j6iC1 LYS 35 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2j6iC1 LYS 35 HD2 0.00 0.10 -0.18 -0.04 1.69 1.57 2j6iC1 LYS 35 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.52 2j6iC1 LYS 35 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 2j6iC1 LYS 35 HE3 0.03 -0.03 0.05 -0.04 2.99 3.01 2j6iC1 ASP 36 H -0.01 0.56 -0.23 -0.55 8.40 8.16 2j6iC1 ASP 36 HA -0.04 0.04 0.45 -0.75 4.63 4.33 2j6iC1 ASP 36 HB2 0.06 0.12 0.11 -0.04 2.71 2.96 2j6iC1 ASP 36 HB3 0.03 -0.05 0.08 -0.04 2.70 2.71 2j6iC1 GLN 37 H -0.21 0.30 -0.35 -0.55 8.47 7.67 2j6iC1 GLN 37 HA -0.20 0.11 0.84 -0.75 4.36 4.36 2j6iC1 GLN 37 HB2 -0.47 0.04 0.14 -0.04 2.15 1.82 2j6iC1 GLN 37 HB3 -0.45 -0.05 0.15 -0.04 2.02 1.64 2j6iC1 GLN 37 HG2 -0.17 0.06 -0.04 -0.04 2.40 2.21 2j6iC1 GLN 37 HG3 -0.42 -0.10 -0.01 -0.04 2.39 1.81 2j6iC1 GLN 37 HE21 0.01 -0.03 0.02 -0.04 6.97 6.94 2j6iC1 GLN 37 HE22 -0.07 -0.00 0.03 -0.04 7.69 7.61 2j6iC1 GLY 38 H -0.22 0.31 -0.32 -0.55 8.43 7.66 2j6iC1 GLY 38 HA2 -0.18 0.02 0.31 -0.51 4.01 3.65 2j6iC1 GLY 38 HA3 -0.29 0.02 0.43 -0.51 4.01 3.67 2j6iC1 HIS 39 H -0.28 0.56 -0.01 -0.55 8.41 8.13 2j6iC1 HIS 39 HA -0.14 0.17 0.72 -0.75 4.63 4.63 2j6iC1 HIS 39 HB2 -0.24 -0.17 -0.07 -0.04 3.26 2.74 2j6iC1 HIS 39 HB3 -0.13 0.09 0.00 -0.04 3.20 3.12 2j6iC1 HIS 39 HD2 -0.83 -0.08 -0.03 -0.04 6.97 5.99 2j6iC1 HIS 39 HE1 -0.64 0.01 -0.02 -0.04 7.75 7.06 2j6iC1 GLU 40 H 0.05 0.83 0.37 -0.55 8.60 9.29 2j6iC1 GLU 40 HA -0.01 0.09 0.87 -0.75 4.29 4.49 2j6iC1 GLU 40 HB2 0.00 0.04 0.05 -0.04 2.09 2.15 2j6iC1 GLU 40 HB3 0.02 -0.02 0.26 -0.04 1.99 2.20 2j6iC1 GLU 40 HG2 -0.02 -0.05 -0.30 -0.04 2.34 1.92 2j6iC1 GLU 40 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 2j6iC1 LEU 41 H -0.01 0.20 0.09 -0.55 8.37 8.11 2j6iC1 LEU 41 HA -0.01 0.28 1.01 -0.75 4.35 4.88 2j6iC1 LEU 41 HB2 0.01 0.01 -0.11 -0.04 1.64 1.51 2j6iC1 LEU 41 HB3 0.01 -0.02 0.11 -0.04 1.64 1.69 2j6iC1 LEU 41 HG 0.01 -0.03 -0.43 -0.04 1.64 1.14 2j6iC1 LEU 41 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 2j6iC1 LEU 41 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.76 2j6iC1 ILE 42 H -0.06 0.85 0.32 -0.55 8.25 8.82 2j6iC1 ILE 42 HA -0.10 0.12 0.90 -0.75 4.18 4.34 2j6iC1 ILE 42 HB -0.18 0.02 0.20 -0.04 1.89 1.88 2j6iC1 ILE 42 HG12 -0.21 0.02 -0.19 -0.04 1.49 1.07 2j6iC1 ILE 42 HG13 -0.83 0.02 -0.08 -0.04 1.21 0.28 2j6iC1 ILE 42 HG23 -0.26 -0.02 -0.20 -0.04 0.93 0.41 2j6iC1 ILE 42 HD13 -0.25 0.02 -0.06 -0.04 0.88 0.54 2j6iC1 THR 43 H -0.02 0.25 0.11 -0.55 8.28 8.07 2j6iC1 THR 43 HA 0.00 0.29 1.02 -0.75 4.39 4.95 2j6iC1 THR 43 HB 0.01 0.00 0.15 -0.04 4.32 4.45 2j6iC1 THR 43 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 2j6iC1 THR 44 H 0.02 0.85 0.40 -0.55 8.28 9.01 2j6iC1 THR 44 HA 0.04 0.10 0.74 -0.75 4.39 4.52 2j6iC1 THR 44 HB 0.04 0.12 -0.25 -0.04 4.32 4.19 2j6iC1 THR 44 HG23 0.05 0.02 -0.23 -0.04 1.22 1.02 2j6iC1 SER 45 H 0.06 0.12 0.20 -0.55 8.46 8.29 2j6iC1 SER 45 HA 0.18 0.37 0.93 -0.75 4.49 5.22 2j6iC1 SER 45 HB2 0.01 -0.03 0.26 -0.04 3.95 4.15 2j6iC1 SER 45 HB3 0.02 -0.05 0.07 -0.04 3.93 3.92 2j6iC1 ASP 46 H 0.08 0.04 0.06 -0.55 8.40 8.02 2j6iC1 ASP 46 HA 0.09 0.12 0.61 -0.75 4.63 4.69 2j6iC1 ASP 46 HB2 0.06 0.06 0.17 -0.04 2.71 2.96 2j6iC1 ASP 46 HB3 0.06 -0.09 0.29 -0.04 2.70 2.92 2j6iC1 LYS 47 H 0.06 0.12 0.29 -0.55 8.42 8.33 2j6iC1 LYS 47 HA 0.03 0.11 0.85 -0.75 4.32 4.56 2j6iC1 LYS 47 HB2 -0.05 -0.04 0.04 -0.04 1.87 1.78 2j6iC1 LYS 47 HB3 -0.00 0.02 -0.36 -0.04 1.79 1.40 2j6iC1 LYS 47 HG2 -0.08 0.04 -0.01 -0.04 1.46 1.37 2j6iC1 LYS 47 HG3 -0.08 -0.02 -0.26 -0.04 1.46 1.06 2j6iC1 LYS 47 HD2 -0.33 -0.02 -0.44 -0.04 1.69 0.86 2j6iC1 LYS 47 HD3 -0.52 0.04 -0.26 -0.04 1.68 0.89 2j6iC1 LYS 47 HE2 -0.87 -0.11 -0.47 -0.04 2.99 1.50 2j6iC1 LYS 47 HE3 -0.63 -0.03 -0.12 -0.04 2.99 2.17 2j6iC1 GLU 48 H 0.04 0.02 0.19 -0.55 8.60 8.30 2j6iC1 GLU 48 HA 0.06 0.17 0.99 -0.75 4.29 4.76 2j6iC1 GLU 48 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 2j6iC1 GLU 48 HB3 0.04 0.03 0.04 -0.04 1.99 2.07 2j6iC1 GLU 48 HG2 0.02 -0.11 -0.13 -0.04 2.34 2.08 2j6iC1 GLU 48 HG3 0.05 0.04 0.00 -0.04 2.34 2.39 2j6iC1 GLY 49 H 0.03 0.11 0.10 -0.55 8.43 8.14 2j6iC1 GLY 49 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 2j6iC1 GLY 49 HA3 0.02 0.21 0.43 -0.51 4.01 4.15 2j6iC1 ASN 51 HA 0.00 0.01 0.27 -0.75 4.76 4.29 2j6iC1 ASN 51 HB2 0.01 -0.02 0.14 -0.04 2.88 2.96 2j6iC1 ASN 51 HB3 0.00 0.02 0.09 -0.04 2.79 2.87 2j6iC1 ASN 51 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2j6iC1 ASN 51 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2j6iC1 SER 52 H 0.02 0.42 0.51 -0.55 8.46 8.86 2j6iC1 SER 52 HA 0.03 0.09 0.61 -0.75 4.49 4.48 2j6iC1 SER 52 HB2 0.05 -0.07 -0.35 -0.04 3.95 3.53 2j6iC1 SER 52 HB3 0.04 0.21 -0.30 -0.04 3.93 3.84 2j6iC1 VAL 53 H 0.06 0.10 0.14 -0.55 8.24 7.98 2j6iC1 VAL 53 HA 0.09 0.15 0.46 -0.75 4.13 4.07 2j6iC1 VAL 53 HB 0.08 -0.08 0.16 -0.04 2.12 2.24 2j6iC1 VAL 53 HG13 0.19 0.03 -0.13 -0.04 0.97 1.02 2j6iC1 VAL 53 HG23 0.08 0.02 0.05 -0.04 0.95 1.06 2j6iC1 LEU 54 H 0.07 0.37 -0.05 -0.55 8.37 8.21 2j6iC1 LEU 54 HA 0.09 0.07 0.41 -0.75 4.35 4.18 2j6iC1 LEU 54 HB2 0.05 0.04 0.06 -0.04 1.64 1.75 2j6iC1 LEU 54 HB3 0.05 -0.05 0.10 -0.04 1.64 1.70 2j6iC1 LEU 54 HG 0.04 0.02 -0.35 -0.04 1.64 1.31 2j6iC1 LEU 54 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2j6iC1 LEU 54 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 2j6iC1 ASP 55 H 0.04 0.11 -0.32 -0.55 8.40 7.68 2j6iC1 ASP 55 HA 0.03 0.04 0.43 -0.75 4.63 4.37 2j6iC1 ASP 55 HB2 0.02 0.09 0.10 -0.04 2.71 2.88 2j6iC1 ASP 55 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 2j6iC1 GLN 56 H 0.00 0.29 -0.40 -0.55 8.47 7.82 2j6iC1 GLN 56 HA -0.10 0.05 0.28 -0.75 4.36 3.84 2j6iC1 GLN 56 HB2 -0.16 0.10 0.08 -0.04 2.15 2.12 2j6iC1 GLN 56 HB3 -0.31 -0.04 0.01 -0.04 2.02 1.65 2j6iC1 GLN 56 HG2 -0.06 -0.04 -0.06 -0.04 2.40 2.21 2j6iC1 GLN 56 HG3 -0.02 0.25 -0.11 -0.04 2.39 2.46 2j6iC1 GLN 56 HE21 0.02 -0.09 -0.13 -0.04 6.97 6.73 2j6iC1 GLN 56 HE22 0.00 0.19 -0.34 -0.04 7.69 7.50 2j6iC1 HIS 57 H 0.06 0.24 -0.48 -0.55 8.41 7.69 2j6iC1 HIS 57 HA 0.02 0.18 0.87 -0.75 4.63 4.94 2j6iC1 HIS 57 HB2 0.02 0.04 0.01 -0.04 3.26 3.29 2j6iC1 HIS 57 HB3 0.02 -0.05 0.00 -0.04 3.20 3.13 2j6iC1 HIS 57 HD2 0.02 0.19 -0.05 -0.04 6.97 7.09 2j6iC1 HIS 57 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 2j6iC1 ILE 58 H 0.06 0.20 -0.14 -0.55 8.25 7.82 2j6iC1 ILE 58 HA 0.05 -0.03 0.36 -0.75 4.18 3.81 2j6iC1 ILE 58 HB 0.03 0.15 0.14 -0.04 1.89 2.17 2j6iC1 ILE 58 HG12 0.05 0.27 -0.16 -0.04 1.49 1.60 2j6iC1 ILE 58 HG13 0.03 -0.11 -0.08 -0.04 1.21 1.01 2j6iC1 ILE 58 HG23 0.03 -0.00 -0.26 -0.04 0.93 0.66 2j6iC1 ILE 58 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2j6iC1 PRO 59 HA 0.02 0.28 0.35 -0.51 4.44 4.59 2j6iC1 PRO 59 HB2 0.01 0.00 -0.04 -0.04 2.28 2.21 2j6iC1 PRO 59 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2j6iC1 PRO 59 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2j6iC1 PRO 59 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 2j6iC1 PRO 59 HD2 -0.00 0.13 -0.41 -0.04 3.68 3.36 2j6iC1 PRO 59 HD3 0.01 0.17 0.06 -0.04 3.65 3.85 2j6iC1 ASP 60 H 0.05 0.23 -0.43 -0.55 8.40 7.70 2j6iC1 ASP 60 HA 0.04 0.19 0.91 -0.75 4.63 5.02 2j6iC1 ASP 60 HB2 0.05 -0.03 0.16 -0.04 2.71 2.85 2j6iC1 ASP 60 HB3 0.03 0.00 -0.10 -0.04 2.70 2.59 2j6iC1 ALA 61 H 0.06 0.42 -0.01 -0.55 8.40 8.31 2j6iC1 ALA 61 HA 0.05 0.03 0.57 -0.75 4.34 4.23 2j6iC1 ALA 61 HB3 0.04 0.01 -0.01 -0.04 1.41 1.42 2j6iC1 ASP 62 H 0.05 0.35 0.39 -0.55 8.40 8.64 2j6iC1 ASP 62 HA 0.06 0.35 0.60 -0.75 4.63 4.89 2j6iC1 ASP 62 HB2 0.11 0.05 0.18 -0.04 2.71 3.01 2j6iC1 ASP 62 HB3 0.18 -0.05 0.13 -0.04 2.70 2.92 2j6iC1 ILE 63 H -0.01 0.44 0.23 -0.55 8.25 8.37 2j6iC1 ILE 63 HA -0.15 0.32 1.05 -0.75 4.18 4.64 2j6iC1 ILE 63 HB -0.07 -0.06 0.01 -0.04 1.89 1.72 2j6iC1 ILE 63 HG12 -0.68 -0.00 -0.12 -0.04 1.49 0.64 2j6iC1 ILE 63 HG13 -0.18 -0.03 -0.36 -0.04 1.21 0.60 2j6iC1 ILE 63 HG23 -0.18 -0.03 -0.25 -0.04 0.93 0.43 2j6iC1 ILE 63 HD13 -0.11 0.00 -0.11 -0.04 0.88 0.61 2j6iC1 ILE 64 H -0.08 0.60 0.39 -0.55 8.25 8.61 2j6iC1 ILE 64 HA -0.02 0.26 1.09 -0.75 4.18 4.75 2j6iC1 ILE 64 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 2j6iC1 ILE 64 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 2j6iC1 ILE 64 HG13 -0.01 0.00 -0.49 -0.04 1.21 0.68 2j6iC1 ILE 64 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.73 2j6iC1 ILE 64 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 2j6iC1 ILE 65 H -0.01 0.83 0.39 -0.55 8.25 8.91 2j6iC1 ILE 65 HA -0.02 0.12 1.03 -0.75 4.18 4.55 2j6iC1 ILE 65 HB 0.01 -0.05 0.09 -0.04 1.89 1.89 2j6iC1 ILE 65 HG12 -0.03 -0.00 -0.15 -0.04 1.49 1.26 2j6iC1 ILE 65 HG13 -0.03 0.02 -0.25 -0.04 1.21 0.91 2j6iC1 ILE 65 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2j6iC1 ILE 65 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 2j6iC1 THR 66 H 0.01 0.54 0.35 -0.55 8.28 8.62 2j6iC1 THR 66 HA -0.01 0.27 1.04 -0.75 4.39 4.93 2j6iC1 THR 66 HB 0.01 -0.11 0.13 -0.04 4.32 4.30 2j6iC1 THR 66 HG23 0.06 0.03 -0.20 -0.04 1.22 1.07 2j6iC1 THR 67 H -0.09 0.33 0.19 -0.55 8.28 8.15 2j6iC1 THR 67 HA -0.06 0.19 0.71 -0.75 4.39 4.48 2j6iC1 THR 67 HB -0.01 0.11 -0.00 -0.04 4.32 4.37 2j6iC1 THR 67 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 2j6iC1 PRO 68 HA -0.35 0.10 0.48 -0.51 4.44 4.16 2j6iC1 PRO 68 HB2 -0.54 0.03 -0.07 -0.04 2.28 1.65 2j6iC1 PRO 68 HB3 -0.17 -0.02 0.05 -0.04 2.02 1.84 2j6iC1 PRO 68 HG2 -0.16 -0.02 -0.04 -0.04 2.03 1.77 2j6iC1 PRO 68 HG3 -0.07 0.13 -0.25 -0.04 2.03 1.80 2j6iC1 PRO 68 HD2 -0.03 0.15 0.12 -0.04 3.68 3.89 2j6iC1 PRO 68 HD3 -0.10 0.15 -0.09 -0.04 3.65 3.56 2j6iC1 PHE 69 H 0.10 0.07 -0.38 -0.55 8.34 7.57 2j6iC1 PHE 69 HA 0.10 0.17 0.62 -0.75 4.62 4.76 2j6iC1 PHE 69 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 2j6iC1 PHE 69 HB3 0.17 0.06 0.13 -0.04 3.06 3.38 2j6iC1 PHE 69 HD2 -0.15 0.12 0.00 -0.04 7.28 7.21 2j6iC1 PHE 69 HE2 -0.38 -0.05 -0.24 -0.04 7.38 6.66 2j6iC1 PHE 69 HZ -0.02 -0.21 -0.24 -0.04 7.32 6.81 2j6iC1 HIS 70 H 0.03 0.23 -0.56 -0.55 8.41 7.57 2j6iC1 HIS 70 HA 0.05 0.12 0.30 -0.75 4.63 4.35 2j6iC1 HIS 70 HB2 0.21 0.06 -0.14 -0.04 3.26 3.35 2j6iC1 HIS 70 HB3 -0.00 -0.07 -0.02 -0.04 3.20 3.06 2j6iC1 HIS 70 HD2 0.02 -0.00 -0.32 -0.04 6.97 6.62 2j6iC1 HIS 70 HE1 0.06 -0.02 0.04 -0.04 7.75 7.79 2j6iC1 PRO 71 HA -0.47 0.08 0.30 -0.51 4.44 3.84 2j6iC1 PRO 71 HB2 -0.66 -0.01 -0.12 -0.04 2.28 1.46 2j6iC1 PRO 71 HB3 -0.71 -0.04 0.02 -0.04 2.02 1.26 2j6iC1 PRO 71 HG2 -0.37 0.01 0.07 -0.04 2.03 1.70 2j6iC1 PRO 71 HG3 -0.14 0.03 0.04 -0.04 2.03 1.92 2j6iC1 PRO 71 HD2 -0.13 0.10 -0.01 -0.04 3.68 3.60 2j6iC1 PRO 71 HD3 -0.09 0.21 -0.18 -0.04 3.65 3.55 2j6iC1 ALA 72 H -0.22 0.12 0.21 -0.55 8.40 7.96 2j6iC1 ALA 72 HA -0.22 0.07 0.65 -0.75 4.34 4.09 2j6iC1 ALA 72 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2j6iC1 TYR 73 H -0.08 0.18 0.11 -0.55 8.29 7.96 2j6iC1 TYR 73 HA 0.10 0.26 0.66 -0.75 4.56 4.82 2j6iC1 TYR 73 HB2 0.01 -0.03 0.21 -0.04 3.06 3.21 2j6iC1 TYR 73 HB3 0.03 -0.04 0.04 -0.04 2.98 2.97 2j6iC1 TYR 73 HD2 0.04 -0.01 0.05 -0.04 7.15 7.19 2j6iC1 TYR 73 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 2j6iC1 ILE 74 H 0.11 0.59 0.23 -0.55 8.25 8.63 2j6iC1 ILE 74 HA 0.05 0.09 0.65 -0.75 4.18 4.22 2j6iC1 ILE 74 HB -0.01 -0.12 0.22 -0.04 1.89 1.94 2j6iC1 ILE 74 HG12 0.06 0.16 -0.08 -0.04 1.49 1.59 2j6iC1 ILE 74 HG13 0.00 0.00 -0.07 -0.04 1.21 1.11 2j6iC1 ILE 74 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2j6iC1 ILE 74 HD13 0.03 0.00 -0.29 -0.04 0.88 0.59 2j6iC1 THR 75 H 0.06 0.29 0.00 -0.55 8.28 8.08 2j6iC1 THR 75 HA 0.02 0.11 0.39 -0.75 4.39 4.15 2j6iC1 THR 75 HB -0.03 -0.08 0.13 -0.04 4.32 4.30 2j6iC1 THR 75 HG23 0.05 0.07 -0.07 -0.04 1.22 1.23 2j6iC1 LYS 76 H -0.12 0.16 0.15 -0.55 8.42 8.06 2j6iC1 LYS 76 HA -0.38 0.14 0.44 -0.75 4.32 3.77 2j6iC1 LYS 76 HB2 -0.49 0.01 0.14 -0.04 1.87 1.49 2j6iC1 LYS 76 HB3 -0.27 -0.06 0.14 -0.04 1.79 1.56 2j6iC1 LYS 76 HG2 -0.46 0.04 -0.27 -0.04 1.46 0.73 2j6iC1 LYS 76 HG3 -1.94 0.05 0.00 -0.04 1.46 -0.47 2j6iC1 LYS 76 HD2 -0.43 -0.01 -0.00 -0.04 1.69 1.22 2j6iC1 LYS 76 HD3 -0.25 -0.03 -0.02 -0.04 1.68 1.34 2j6iC1 LYS 76 HE2 -0.19 0.05 -0.04 -0.04 2.99 2.77 2j6iC1 LYS 76 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 2j6iC1 GLU 77 H -0.10 0.06 -0.09 -0.55 8.60 7.92 2j6iC1 GLU 77 HA -0.06 0.12 0.32 -0.75 4.29 3.92 2j6iC1 GLU 77 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.01 2j6iC1 GLU 77 HB3 -0.02 0.10 0.01 -0.04 1.99 2.03 2j6iC1 GLU 77 HG2 -0.04 0.07 0.02 -0.04 2.34 2.36 2j6iC1 GLU 77 HG3 -0.07 0.03 0.04 -0.04 2.34 2.31 2j6iC1 ARG 78 H -0.01 -0.05 -0.32 -0.55 8.46 7.53 2j6iC1 ARG 78 HA 0.02 0.10 0.41 -0.75 4.34 4.11 2j6iC1 ARG 78 HB2 0.03 -0.10 0.12 -0.04 1.90 1.91 2j6iC1 ARG 78 HB3 0.03 0.08 -0.04 -0.04 1.80 1.82 2j6iC1 ARG 78 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 2j6iC1 ARG 78 HG3 0.03 -0.11 0.05 -0.04 1.67 1.59 2j6iC1 ARG 78 HD2 0.06 0.28 0.14 -0.04 3.22 3.66 2j6iC1 ARG 78 HD3 0.04 0.02 -0.04 -0.04 3.22 3.19 2j6iC1 ILE 79 H 0.03 0.56 -0.13 -0.55 8.25 8.16 2j6iC1 ILE 79 HA 0.05 0.07 0.33 -0.75 4.18 3.87 2j6iC1 ILE 79 HB 0.19 -0.01 0.07 -0.04 1.89 2.10 2j6iC1 ILE 79 HG12 0.06 0.02 -0.10 -0.04 1.49 1.43 2j6iC1 ILE 79 HG13 0.06 -0.05 -0.15 -0.04 1.21 1.03 2j6iC1 ILE 79 HG23 0.12 0.01 -0.19 -0.04 0.93 0.83 2j6iC1 ILE 79 HD13 0.13 -0.05 -0.20 -0.04 0.88 0.72 2j6iC1 ASP 80 H 0.06 0.52 -0.16 -0.55 8.40 8.26 2j6iC1 ASP 80 HA 0.09 0.04 0.36 -0.75 4.63 4.37 2j6iC1 ASP 80 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 2j6iC1 ASP 80 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.62 2j6iC1 LYS 81 H 0.02 0.32 -0.23 -0.55 8.42 7.98 2j6iC1 LYS 81 HA 0.02 0.05 0.51 -0.75 4.32 4.14 2j6iC1 LYS 81 HB2 0.02 0.05 0.09 -0.04 1.87 1.98 2j6iC1 LYS 81 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2j6iC1 LYS 81 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 2j6iC1 LYS 81 HG3 0.01 0.07 0.04 -0.04 1.46 1.53 2j6iC1 LYS 81 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2j6iC1 LYS 81 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2j6iC1 LYS 81 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 2j6iC1 LYS 81 HE3 0.00 -0.08 -0.07 -0.04 2.99 2.80 2j6iC1 ALA 82 H 0.03 0.28 -0.59 -0.55 8.40 7.58 2j6iC1 ALA 82 HA 0.03 0.10 0.36 -0.75 4.34 4.08 2j6iC1 ALA 82 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 2j6iC1 LYS 83 H 0.03 0.40 0.19 -0.55 8.42 8.48 2j6iC1 LYS 83 HA 0.03 0.08 0.09 -0.75 4.32 3.76 2j6iC1 LYS 83 HB2 0.02 0.07 0.10 -0.04 1.87 2.03 2j6iC1 LYS 83 HB3 0.02 -0.07 0.12 -0.04 1.79 1.82 2j6iC1 LYS 83 HG2 0.02 -0.10 0.04 -0.04 1.46 1.38 2j6iC1 LYS 83 HG3 0.02 0.08 -0.06 -0.04 1.46 1.47 2j6iC1 LYS 83 HD2 0.02 0.25 0.26 -0.04 1.69 2.18 2j6iC1 LYS 83 HD3 0.02 -0.08 0.10 -0.04 1.68 1.67 2j6iC1 LYS 83 HE2 0.01 -0.12 0.05 -0.04 2.99 2.90 2j6iC1 LYS 83 HE3 0.02 0.00 0.08 -0.04 2.99 3.05 2j6iC1 LYS 84 H 0.03 0.14 -0.32 -0.55 8.42 7.72 2j6iC1 LYS 84 HA 0.05 0.18 0.91 -0.75 4.32 4.69 2j6iC1 LYS 84 HB2 0.05 0.03 -0.31 -0.04 1.87 1.60 2j6iC1 LYS 84 HB3 0.06 -0.07 0.01 -0.04 1.79 1.76 2j6iC1 LYS 84 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 2j6iC1 LYS 84 HG3 0.04 0.03 -0.07 -0.04 1.46 1.41 2j6iC1 LYS 84 HD2 0.03 -0.11 -0.23 -0.04 1.69 1.35 2j6iC1 LYS 84 HD3 0.04 0.12 0.17 -0.04 1.68 1.96 2j6iC1 LYS 84 HE2 0.03 -0.04 0.02 -0.04 2.99 2.97 2j6iC1 LYS 84 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2j6iC1 LEU 85 H 0.03 0.26 -0.22 -0.55 8.37 7.89 2j6iC1 LEU 85 HA 0.01 0.15 0.45 -0.75 4.35 4.21 2j6iC1 LEU 85 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2j6iC1 LEU 85 HB3 0.01 0.10 0.14 -0.04 1.64 1.85 2j6iC1 LEU 85 HG -0.02 -0.07 -0.30 -0.04 1.64 1.21 2j6iC1 LEU 85 HD13 -0.03 0.04 -0.14 -0.04 0.93 0.75 2j6iC1 LEU 85 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.72 2j6iC1 LYS 86 H -0.00 0.67 0.52 -0.55 8.42 9.06 2j6iC1 LYS 86 HA 0.04 0.27 1.03 -0.75 4.32 4.91 2j6iC1 LYS 86 HB2 0.21 0.01 0.16 -0.04 1.87 2.21 2j6iC1 LYS 86 HB3 0.31 -0.12 0.15 -0.04 1.79 2.09 2j6iC1 LYS 86 HG2 0.14 -0.03 0.05 -0.04 1.46 1.58 2j6iC1 LYS 86 HG3 0.12 0.21 -0.21 -0.04 1.46 1.53 2j6iC1 LYS 86 HD2 0.46 -0.04 0.08 -0.04 1.69 2.15 2j6iC1 LYS 86 HD3 0.28 -0.08 0.05 -0.04 1.68 1.89 2j6iC1 LYS 86 HE2 0.12 -0.08 0.04 -0.04 2.99 3.03 2j6iC1 LYS 86 HE3 0.12 0.28 0.09 -0.04 2.99 3.45 2j6iC1 LEU 87 H -0.13 0.40 0.35 -0.55 8.37 8.45 2j6iC1 LEU 87 HA -0.13 0.19 0.96 -0.75 4.35 4.62 2j6iC1 LEU 87 HB2 -0.47 0.07 -0.16 -0.04 1.64 1.04 2j6iC1 LEU 87 HB3 -0.64 -0.00 0.04 -0.04 1.64 0.99 2j6iC1 LEU 87 HG -0.23 -0.06 -0.39 -0.04 1.64 0.91 2j6iC1 LEU 87 HD13 -0.14 0.00 -0.10 -0.04 0.93 0.66 2j6iC1 LEU 87 HD23 -0.35 -0.01 -0.15 -0.04 0.89 0.34 2j6iC1 VAL 88 H -0.11 0.72 0.35 -0.55 8.24 8.65 2j6iC1 VAL 88 HA -0.08 0.27 1.05 -0.75 4.13 4.61 2j6iC1 VAL 88 HB -0.08 -0.06 0.16 -0.04 2.12 2.10 2j6iC1 VAL 88 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2j6iC1 VAL 88 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 2j6iC1 VAL 89 H -0.06 0.73 0.43 -0.55 8.24 8.79 2j6iC1 VAL 89 HA -0.07 0.21 1.03 -0.75 4.13 4.54 2j6iC1 VAL 89 HB -0.04 -0.10 0.09 -0.04 2.12 2.03 2j6iC1 VAL 89 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 2j6iC1 VAL 89 HG23 -0.10 0.02 -0.20 -0.04 0.95 0.62 2j6iC1 VAL 90 H -0.04 0.95 0.47 -0.55 8.24 9.07 2j6iC1 VAL 90 HA 0.01 0.18 0.78 -0.75 4.13 4.34 2j6iC1 VAL 90 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 2j6iC1 VAL 90 HG13 0.00 -0.01 -0.39 -0.04 0.97 0.53 2j6iC1 VAL 90 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 2j6iC1 ALA 91 H -0.04 0.82 0.16 -0.55 8.40 8.80 2j6iC1 ALA 91 HA -0.03 0.10 0.70 -0.75 4.34 4.35 2j6iC1 ALA 91 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2j6iC1 GLY 92 H -0.18 0.40 0.12 -0.55 8.43 8.22 2j6iC1 GLY 92 HA2 -1.43 0.02 0.33 -0.51 4.01 2.43 2j6iC1 GLY 92 HA3 -0.76 0.14 0.56 -0.51 4.01 3.44 2j6iC1 VAL 93 H -0.15 0.29 0.10 -0.55 8.24 7.93 2j6iC1 VAL 93 HA -0.02 0.16 0.86 -0.75 4.13 4.37 2j6iC1 VAL 93 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 2j6iC1 VAL 93 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 2j6iC1 VAL 93 HG23 0.06 -0.07 -0.36 -0.04 0.95 0.54 2j6iC1 GLY 94 H 0.01 0.17 -0.02 -0.55 8.43 8.04 2j6iC1 GLY 94 HA2 0.03 -0.04 0.40 -0.51 4.01 3.89 2j6iC1 GLY 94 HA3 0.02 0.22 0.79 -0.51 4.01 4.53 2j6iC1 SER 95 H 0.03 0.11 0.16 -0.55 8.46 8.22 2j6iC1 SER 95 HA -0.14 0.30 0.91 -0.75 4.49 4.81 2j6iC1 SER 95 HB2 -0.11 0.07 0.09 -0.04 3.95 3.97 2j6iC1 SER 95 HB3 -0.04 0.03 -0.19 -0.04 3.93 3.69 2j6iC1 ASP 96 H 0.09 0.08 0.06 -0.55 8.40 8.08 2j6iC1 ASP 96 HA 0.03 0.12 0.28 -0.75 4.63 4.31 2j6iC1 ASP 96 HB2 0.10 -0.01 0.10 -0.04 2.71 2.87 2j6iC1 ASP 96 HB3 0.08 0.07 0.04 -0.04 2.70 2.86 2j6iC1 HIS 97 H 0.17 0.02 -0.51 -0.55 8.41 7.54 2j6iC1 HIS 97 HA 0.26 0.09 0.38 -0.75 4.63 4.61 2j6iC1 HIS 97 HB2 -0.10 0.08 -0.13 -0.04 3.26 3.08 2j6iC1 HIS 97 HB3 0.02 -0.01 -0.07 -0.04 3.20 3.10 2j6iC1 HIS 97 HD2 -0.10 0.44 -0.09 -0.04 6.97 7.17 2j6iC1 HIS 97 HE1 -0.06 0.25 -0.09 -0.04 7.75 7.81 2j6iC1 ILE 98 H -0.22 0.56 -0.38 -0.55 8.25 7.67 2j6iC1 ILE 98 HA -0.05 0.19 0.93 -0.75 4.18 4.50 2j6iC1 ILE 98 HB -0.19 0.02 0.07 -0.04 1.89 1.75 2j6iC1 ILE 98 HG12 -0.16 0.07 -0.09 -0.04 1.49 1.27 2j6iC1 ILE 98 HG13 -0.71 -0.14 -0.37 -0.04 1.21 -0.06 2j6iC1 ILE 98 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 2j6iC1 ILE 98 HD13 -0.23 -0.00 -0.13 -0.04 0.88 0.47 2j6iC1 ASP 99 H 0.02 0.69 0.14 -0.55 8.40 8.70 2j6iC1 ASP 99 HA 0.04 0.07 0.63 -0.75 4.63 4.62 2j6iC1 ASP 99 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 2j6iC1 ASP 99 HB3 0.10 0.05 0.17 -0.04 2.70 2.98 2j6iC1 LEU 100 H 0.02 0.49 0.10 -0.55 8.37 8.44 2j6iC1 LEU 100 HA -0.05 0.13 0.34 -0.75 4.35 4.02 2j6iC1 LEU 100 HB2 0.10 -0.05 0.04 -0.04 1.64 1.69 2j6iC1 LEU 100 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.63 2j6iC1 LEU 100 HG -0.01 0.21 0.03 -0.04 1.64 1.83 2j6iC1 LEU 100 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 2j6iC1 LEU 100 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 2j6iC1 ASP 101 H 0.07 0.09 -0.07 -0.55 8.40 7.93 2j6iC1 ASP 101 HA 0.09 0.11 0.38 -0.75 4.63 4.45 2j6iC1 ASP 101 HB2 0.07 -0.09 0.08 -0.04 2.71 2.73 2j6iC1 ASP 101 HB3 0.08 0.08 -0.07 -0.04 2.70 2.75 2j6iC1 TYR 102 H 0.15 0.05 -0.33 -0.55 8.29 7.62 2j6iC1 TYR 102 HA -0.01 0.07 0.30 -0.75 4.56 4.17 2j6iC1 TYR 102 HB2 -0.01 -0.08 0.07 -0.04 3.06 3.00 2j6iC1 TYR 102 HB3 -0.01 0.09 0.07 -0.04 2.98 3.08 2j6iC1 TYR 102 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 2j6iC1 TYR 102 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.80 2j6iC1 ILE 103 H 0.01 0.35 -0.17 -0.55 8.25 7.88 2j6iC1 ILE 103 HA -0.25 0.02 0.45 -0.75 4.18 3.65 2j6iC1 ILE 103 HB -0.11 0.03 0.12 -0.04 1.89 1.89 2j6iC1 ILE 103 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.39 2j6iC1 ILE 103 HG13 0.04 0.02 0.03 -0.04 1.21 1.26 2j6iC1 ILE 103 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.67 2j6iC1 ILE 103 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.60 2j6iC1 ASN 104 H -0.15 0.57 -0.06 -0.55 8.53 8.35 2j6iC1 ASN 104 HA -0.20 0.40 0.51 -0.75 4.76 4.72 2j6iC1 ASN 104 HB2 -0.56 -0.04 0.09 -0.04 2.88 2.33 2j6iC1 ASN 104 HB3 -0.13 -0.05 0.14 -0.04 2.79 2.71 2j6iC1 ASN 104 HD21 -0.04 -0.11 0.09 -0.04 7.03 6.93 2j6iC1 ASN 104 HD22 -0.27 0.52 0.32 -0.04 7.74 8.27 2j6iC1 GLN 105 H -0.08 0.51 -0.06 -0.55 8.47 8.30 2j6iC1 GLN 105 HA -0.04 0.04 0.36 -0.75 4.36 3.96 2j6iC1 GLN 105 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 2j6iC1 GLN 105 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 2j6iC1 GLN 105 HG2 0.02 -0.02 0.04 -0.04 2.40 2.39 2j6iC1 GLN 105 HG3 0.03 -0.02 0.06 -0.04 2.39 2.42 2j6iC1 GLN 105 HE21 0.05 -0.08 -0.03 -0.04 6.97 6.87 2j6iC1 GLN 105 HE22 0.06 -0.01 0.02 -0.04 7.69 7.72 2j6iC1 THR 106 H -0.24 0.36 -0.26 -0.55 8.28 7.59 2j6iC1 THR 106 HA -0.13 0.07 0.69 -0.75 4.39 4.27 2j6iC1 THR 106 HB -0.23 -0.03 -0.00 -0.04 4.32 4.02 2j6iC1 THR 106 HG23 -0.57 -0.01 0.03 -0.04 1.22 0.62 2j6iC1 GLY 107 H -0.15 0.35 -0.14 -0.55 8.43 7.94 2j6iC1 GLY 107 HA2 -0.09 0.09 0.30 -0.51 4.01 3.79 2j6iC1 GLY 107 HA3 -0.08 0.06 0.67 -0.51 4.01 4.16 2j6iC1 LYS 108 H -0.16 0.09 0.01 -0.55 8.42 7.80 2j6iC1 LYS 108 HA -0.07 0.05 0.40 -0.75 4.32 3.96 2j6iC1 LYS 108 HB2 -0.13 -0.07 0.09 -0.04 1.87 1.72 2j6iC1 LYS 108 HB3 -0.06 0.07 -0.10 -0.04 1.79 1.65 2j6iC1 LYS 108 HG2 -0.06 0.06 -0.04 -0.04 1.46 1.38 2j6iC1 LYS 108 HG3 -0.16 -0.04 -0.05 -0.04 1.46 1.17 2j6iC1 LYS 108 HD2 -0.17 -0.10 -0.08 -0.04 1.69 1.30 2j6iC1 LYS 108 HD3 -0.01 0.11 -0.12 -0.04 1.68 1.61 2j6iC1 LYS 108 HE2 -0.13 -0.03 -0.08 -0.04 2.99 2.72 2j6iC1 LYS 108 HE3 0.20 -0.10 -0.16 -0.04 2.99 2.89 2j6iC1 LYS 109 H -0.04 0.15 0.07 -0.55 8.42 8.05 2j6iC1 LYS 109 HA -0.05 0.16 0.25 -0.75 4.32 3.92 2j6iC1 LYS 109 HB2 -0.03 0.02 0.16 -0.04 1.87 1.98 2j6iC1 LYS 109 HB3 -0.01 0.04 0.26 -0.04 1.79 2.03 2j6iC1 LYS 109 HG2 -0.03 -0.02 0.08 -0.04 1.46 1.46 2j6iC1 LYS 109 HG3 -0.04 -0.08 0.06 -0.04 1.46 1.35 2j6iC1 LYS 109 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.59 2j6iC1 LYS 109 HD3 -0.05 0.19 0.03 -0.04 1.68 1.81 2j6iC1 LYS 109 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.97 2j6iC1 LYS 109 HE3 -0.03 -0.06 0.04 -0.04 2.99 2.90 2j6iC1 ILE 110 H -0.07 0.56 -0.27 -0.55 8.25 7.93 2j6iC1 ILE 110 HA -0.02 0.35 0.87 -0.75 4.18 4.62 2j6iC1 ILE 110 HB -0.06 -0.11 -0.12 -0.04 1.89 1.57 2j6iC1 ILE 110 HG12 -0.01 0.37 -0.27 -0.04 1.49 1.54 2j6iC1 ILE 110 HG13 -0.03 -0.16 -0.65 -0.04 1.21 0.33 2j6iC1 ILE 110 HG23 -0.05 -0.02 -0.40 -0.04 0.93 0.42 2j6iC1 ILE 110 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2j6iC1 SER 111 H -0.04 0.80 0.28 -0.55 8.46 8.96 2j6iC1 SER 111 HA -0.10 0.05 0.71 -0.75 4.49 4.41 2j6iC1 SER 111 HB2 -0.04 0.08 0.24 -0.04 3.95 4.18 2j6iC1 SER 111 HB3 -0.17 0.05 0.16 -0.04 3.93 3.93 2j6iC1 VAL 112 H -0.13 0.52 0.35 -0.55 8.24 8.44 2j6iC1 VAL 112 HA -0.11 0.41 0.99 -0.75 4.13 4.66 2j6iC1 VAL 112 HB -0.09 -0.20 0.18 -0.04 2.12 1.97 2j6iC1 VAL 112 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 2j6iC1 VAL 112 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 2j6iC1 LEU 113 H -0.12 0.67 0.41 -0.55 8.37 8.78 2j6iC1 LEU 113 HA -0.13 0.29 1.13 -0.75 4.35 4.88 2j6iC1 LEU 113 HB2 -0.17 -0.00 0.09 -0.04 1.64 1.51 2j6iC1 LEU 113 HB3 -0.12 0.00 -0.01 -0.04 1.64 1.47 2j6iC1 LEU 113 HG -0.67 0.01 -0.07 -0.04 1.64 0.86 2j6iC1 LEU 113 HD13 -0.30 0.05 -0.23 -0.04 0.93 0.41 2j6iC1 LEU 113 HD23 -0.46 0.04 -0.36 -0.04 0.89 0.07 2j6iC1 GLU 114 H -0.05 0.70 0.45 -0.55 8.60 9.15 2j6iC1 GLU 114 HA -0.03 0.31 0.92 -0.75 4.29 4.74 2j6iC1 GLU 114 HB2 -0.03 0.13 0.26 -0.04 2.09 2.42 2j6iC1 GLU 114 HB3 -0.03 -0.03 -0.04 -0.04 1.99 1.85 2j6iC1 GLU 114 HG2 -0.01 0.19 0.07 -0.04 2.34 2.55 2j6iC1 GLU 114 HG3 0.00 -0.09 -0.24 -0.04 2.34 1.98 2j6iC1 VAL 115 H -0.02 0.51 0.29 -0.55 8.24 8.47 2j6iC1 VAL 115 HA 0.04 0.15 0.54 -0.75 4.13 4.11 2j6iC1 VAL 115 HB 0.11 -0.13 0.23 -0.04 2.12 2.28 2j6iC1 VAL 115 HG13 0.11 0.03 -0.01 -0.04 0.97 1.05 2j6iC1 VAL 115 HG23 0.04 0.10 0.06 -0.04 0.95 1.12 2j6iC1 THR 116 H 0.03 0.45 0.09 -0.55 8.28 8.30 2j6iC1 THR 116 HA 0.04 -0.13 0.25 -0.75 4.39 3.80 2j6iC1 THR 116 HB 0.03 -0.03 -0.10 -0.04 4.32 4.18 2j6iC1 THR 116 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 2j6iC1 GLY 117 H 0.06 0.05 0.16 -0.55 8.43 8.16 2j6iC1 GLY 117 HA2 0.05 -0.05 0.37 -0.51 4.01 3.88 2j6iC1 GLY 117 HA3 0.05 0.26 0.53 -0.51 4.01 4.33 2j6iC1 SER 118 H 0.12 0.50 -0.26 -0.55 8.46 8.27 2j6iC1 SER 118 HA 0.07 0.13 0.22 -0.75 4.49 4.15 2j6iC1 SER 118 HB2 0.13 -0.04 0.01 -0.04 3.95 4.02 2j6iC1 SER 118 HB3 0.14 0.11 -0.05 -0.04 3.93 4.09 2j6iC1 ASN 119 H 0.18 0.02 -0.20 -0.55 8.53 7.98 2j6iC1 ASN 119 HA 0.19 0.22 0.74 -0.75 4.76 5.15 2j6iC1 ASN 119 HB2 0.21 -0.00 0.09 -0.04 2.88 3.14 2j6iC1 ASN 119 HB3 0.30 0.04 0.08 -0.04 2.79 3.18 2j6iC1 ASN 119 HD21 0.08 -0.03 -0.09 -0.04 7.03 6.94 2j6iC1 ASN 119 HD22 0.11 0.05 -0.09 -0.04 7.74 7.77 2j6iC1 VAL 120 H 0.08 0.30 -0.28 -0.55 8.24 7.79 2j6iC1 VAL 120 HA 0.07 -0.00 0.05 -0.75 4.13 3.49 2j6iC1 VAL 120 HB 0.05 0.18 0.08 -0.04 2.12 2.38 2j6iC1 VAL 120 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.65 2j6iC1 VAL 120 HG23 0.06 -0.04 -0.01 -0.04 0.95 0.92 2j6iC1 VAL 121 H 0.04 0.22 -0.09 -0.55 8.24 7.85 2j6iC1 VAL 121 HA 0.02 0.12 0.43 -0.75 4.13 3.96 2j6iC1 VAL 121 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2j6iC1 VAL 121 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2j6iC1 VAL 121 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 2j6iC1 SER 122 H 0.02 0.13 -0.28 -0.55 8.46 7.79 2j6iC1 SER 122 HA 0.00 0.05 0.36 -0.75 4.49 4.15 2j6iC1 SER 122 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 2j6iC1 SER 122 HB3 -0.02 0.23 0.20 -0.04 3.93 4.30 2j6iC1 VAL 123 H 0.05 0.45 -0.15 -0.55 8.24 8.04 2j6iC1 VAL 123 HA 0.03 0.00 0.36 -0.75 4.13 3.77 2j6iC1 VAL 123 HB 0.06 0.05 0.03 -0.04 2.12 2.21 2j6iC1 VAL 123 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.87 2j6iC1 VAL 123 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 2j6iC1 ALA 124 H 0.03 0.52 -0.17 -0.55 8.40 8.24 2j6iC1 ALA 124 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 2j6iC1 ALA 124 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 2j6iC1 GLU 125 H 0.01 0.70 -0.10 -0.55 8.60 8.67 2j6iC1 GLU 125 HA -0.02 0.06 0.48 -0.75 4.29 4.05 2j6iC1 GLU 125 HB2 0.01 0.12 0.14 -0.04 2.09 2.31 2j6iC1 GLU 125 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 2j6iC1 GLU 125 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2j6iC1 GLU 125 HG3 0.00 0.22 0.06 -0.04 2.34 2.59 2j6iC1 HIS 126 H 0.08 0.43 -0.23 -0.55 8.41 8.14 2j6iC1 HIS 126 HA -0.07 0.03 0.33 -0.75 4.63 4.17 2j6iC1 HIS 126 HB2 -0.09 0.12 0.20 -0.04 3.26 3.46 2j6iC1 HIS 126 HB3 -0.06 0.03 0.11 -0.04 3.20 3.23 2j6iC1 HIS 126 HD2 -0.05 -0.06 -0.11 -0.04 6.97 6.71 2j6iC1 HIS 126 HE1 -0.11 0.05 -0.03 -0.04 7.75 7.61 2j6iC1 VAL 127 H 0.04 0.55 -0.18 -0.55 8.24 8.10 2j6iC1 VAL 127 HA -0.03 -0.04 0.41 -0.75 4.13 3.71 2j6iC1 VAL 127 HB -0.02 0.21 0.15 -0.04 2.12 2.41 2j6iC1 VAL 127 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2j6iC1 VAL 127 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 2j6iC1 VAL 128 H -0.08 0.54 -0.06 -0.55 8.24 8.08 2j6iC1 VAL 128 HA -0.19 0.02 0.33 -0.75 4.13 3.54 2j6iC1 VAL 128 HB -0.11 0.05 0.13 -0.04 2.12 2.15 2j6iC1 VAL 128 HG13 -0.30 0.01 -0.12 -0.04 0.97 0.52 2j6iC1 VAL 128 HG23 -0.10 0.02 0.00 -0.04 0.95 0.83 2j6iC1 MET 129 H -0.15 0.65 -0.13 -0.55 8.47 8.29 2j6iC1 MET 129 HA -0.18 0.02 0.44 -0.75 4.52 4.04 2j6iC1 MET 129 HB2 -0.16 0.01 0.08 -0.04 2.15 2.04 2j6iC1 MET 129 HB3 -0.28 0.08 0.13 -0.04 2.03 1.93 2j6iC1 MET 129 HG2 -0.23 -0.01 -0.27 -0.04 2.63 2.08 2j6iC1 MET 129 HG3 -0.20 -0.02 0.01 -0.04 2.56 2.31 2j6iC1 MET 129 HE3 -0.56 -0.01 -0.02 -0.04 2.10 1.48 2j6iC1 THR 130 H -0.21 0.53 -0.24 -0.55 8.28 7.81 2j6iC1 THR 130 HA -0.16 0.01 0.36 -0.75 4.39 3.84 2j6iC1 THR 130 HB -0.13 0.05 0.12 -0.04 4.32 4.32 2j6iC1 THR 130 HG23 -0.12 -0.02 -0.14 -0.04 1.22 0.90 2j6iC1 MET 131 H -0.17 0.65 -0.07 -0.55 8.47 8.33 2j6iC1 MET 131 HA -0.21 -0.01 0.41 -0.75 4.52 3.95 2j6iC1 MET 131 HB2 -0.25 0.13 0.11 -0.04 2.15 2.10 2j6iC1 MET 131 HB3 -0.26 0.00 -0.08 -0.04 2.03 1.65 2j6iC1 MET 131 HG2 -0.12 -0.04 -0.09 -0.04 2.63 2.34 2j6iC1 MET 131 HG3 -0.14 0.12 -0.04 -0.04 2.56 2.46 2j6iC1 MET 131 HE3 -0.06 -0.03 -0.20 -0.04 2.10 1.77 2j6iC1 LEU 132 H -0.25 0.64 -0.15 -0.55 8.37 8.06 2j6iC1 LEU 132 HA -0.26 0.00 0.40 -0.75 4.35 3.74 2j6iC1 LEU 132 HB2 -0.21 0.12 0.20 -0.04 1.64 1.70 2j6iC1 LEU 132 HB3 -0.16 -0.05 0.01 -0.04 1.64 1.39 2j6iC1 LEU 132 HG -0.38 0.04 0.05 -0.04 1.64 1.31 2j6iC1 LEU 132 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 2j6iC1 LEU 132 HD23 -0.23 -0.01 0.02 -0.04 0.89 0.63 2j6iC1 VAL 133 H -0.17 0.64 -0.12 -0.55 8.24 8.03 2j6iC1 VAL 133 HA -0.04 -0.04 0.30 -0.75 4.13 3.60 2j6iC1 VAL 133 HB -0.09 0.11 0.17 -0.04 2.12 2.27 2j6iC1 VAL 133 HG13 0.14 -0.03 -0.11 -0.04 0.97 0.93 2j6iC1 VAL 133 HG23 -0.23 0.02 0.01 -0.04 0.95 0.71 2j6iC1 LEU 134 H -0.15 0.58 -0.22 -0.55 8.37 8.03 2j6iC1 LEU 134 HA 0.03 -0.04 0.42 -0.75 4.35 4.00 2j6iC1 LEU 134 HB2 -0.23 0.08 0.10 -0.04 1.64 1.55 2j6iC1 LEU 134 HB3 0.11 0.01 -0.11 -0.04 1.64 1.61 2j6iC1 LEU 134 HG -0.05 0.08 -0.07 -0.04 1.64 1.56 2j6iC1 LEU 134 HD13 -0.00 -0.04 -0.40 -0.04 0.93 0.45 2j6iC1 LEU 134 HD23 0.08 -0.02 -0.24 -0.04 0.89 0.67 2j6iC1 VAL 135 H -0.58 0.62 0.05 -0.55 8.24 7.79 2j6iC1 VAL 135 HA -1.30 0.07 0.40 -0.75 4.13 2.54 2j6iC1 VAL 135 HB -0.52 -0.00 0.04 -0.04 2.12 1.59 2j6iC1 VAL 135 HG13 -0.52 0.05 -0.41 -0.04 0.97 0.04 2j6iC1 VAL 135 HG23 -1.57 0.00 0.01 -0.04 0.95 -0.65 2j6iC1 ARG 136 H -0.16 0.51 -0.22 -0.55 8.46 8.04 2j6iC1 ARG 136 HA 0.01 0.15 0.63 -0.75 4.34 4.38 2j6iC1 ARG 136 HB2 -0.03 0.08 0.08 -0.04 1.90 1.99 2j6iC1 ARG 136 HB3 0.01 -0.10 0.13 -0.04 1.80 1.79 2j6iC1 ARG 136 HG2 -0.05 0.24 0.11 -0.04 1.67 1.93 2j6iC1 ARG 136 HG3 -0.12 -0.01 0.10 -0.04 1.67 1.60 2j6iC1 ARG 136 HD2 -0.02 -0.10 0.05 -0.04 3.22 3.11 2j6iC1 ARG 136 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 2j6iC1 ASN 137 H 0.05 0.40 -0.52 -0.55 8.53 7.91 2j6iC1 ASN 137 HA 0.11 -0.01 0.38 -0.75 4.76 4.49 2j6iC1 ASN 137 HB2 0.13 0.25 -0.32 -0.04 2.88 2.90 2j6iC1 ASN 137 HB3 0.04 -0.00 0.07 -0.04 2.79 2.86 2j6iC1 ASN 137 HD21 0.04 -0.04 0.08 -0.04 7.03 7.07 2j6iC1 ASN 137 HD22 0.02 0.30 0.09 -0.04 7.74 8.11 2j6iC1 PHE 138 H 0.17 0.53 0.02 -0.55 8.34 8.51 2j6iC1 PHE 138 HA -0.02 0.08 0.30 -0.75 4.62 4.23 2j6iC1 PHE 138 HB2 -0.04 0.05 0.04 -0.04 3.15 3.16 2j6iC1 PHE 138 HB3 -0.03 -0.01 0.15 -0.04 3.06 3.13 2j6iC1 PHE 138 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.17 2j6iC1 PHE 138 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.24 2j6iC1 PHE 138 HZ -0.28 -0.00 -0.01 -0.04 7.32 6.98 2j6iC1 VAL 139 H 0.11 0.17 -0.10 -0.55 8.24 7.87 2j6iC1 VAL 139 HA -0.20 0.01 0.35 -0.75 4.13 3.54 2j6iC1 VAL 139 HB 0.06 -0.01 0.14 -0.04 2.12 2.27 2j6iC1 VAL 139 HG13 0.04 0.03 -0.05 -0.04 0.97 0.94 2j6iC1 VAL 139 HG23 0.15 0.03 0.07 -0.04 0.95 1.16 2j6iC1 PRO 140 HA -0.06 0.07 0.46 -0.51 4.44 4.39 2j6iC1 PRO 140 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.21 2j6iC1 PRO 140 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 2j6iC1 PRO 140 HG2 -0.02 0.23 0.06 -0.04 2.03 2.26 2j6iC1 PRO 140 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 2j6iC1 PRO 140 HD2 0.02 0.06 -0.27 -0.04 3.68 3.44 2j6iC1 PRO 140 HD3 0.03 0.01 0.12 -0.04 3.65 3.77 2j6iC1 ALA 141 H -0.15 0.34 -0.46 -0.55 8.40 7.59 2j6iC1 ALA 141 HA -0.17 -0.01 0.45 -0.75 4.34 3.86 2j6iC1 ALA 141 HB3 -0.15 0.05 0.11 -0.04 1.41 1.37 2j6iC1 HIS 142 H -0.49 0.71 0.11 -0.55 8.41 8.19 2j6iC1 HIS 142 HA -0.25 0.00 0.58 -0.75 4.63 4.21 2j6iC1 HIS 142 HB2 -1.01 -0.01 0.13 -0.04 3.26 2.33 2j6iC1 HIS 142 HB3 -0.58 0.12 0.15 -0.04 3.20 2.85 2j6iC1 HIS 142 HD2 -0.07 0.04 -0.08 -0.04 6.97 6.81 2j6iC1 HIS 142 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2j6iC1 GLU 143 H -0.18 0.55 -0.22 -0.55 8.60 8.20 2j6iC1 GLU 143 HA -0.21 -0.03 0.32 -0.75 4.29 3.61 2j6iC1 GLU 143 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 2j6iC1 GLU 143 HB3 -0.09 0.11 0.15 -0.04 1.99 2.11 2j6iC1 GLU 143 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 2j6iC1 GLU 143 HG3 -0.07 0.01 -0.21 -0.04 2.34 2.02 2j6iC1 GLN 144 H -0.16 0.50 -0.25 -0.55 8.47 8.02 2j6iC1 GLN 144 HA -0.09 -0.00 0.40 -0.75 4.36 3.91 2j6iC1 GLN 144 HB2 -0.17 0.23 0.15 -0.04 2.15 2.31 2j6iC1 GLN 144 HB3 -0.11 -0.08 -0.20 -0.04 2.02 1.58 2j6iC1 GLN 144 HG2 -0.08 -0.05 -0.00 -0.04 2.40 2.23 2j6iC1 GLN 144 HG3 -0.12 0.28 0.05 -0.04 2.39 2.56 2j6iC1 GLN 144 HE21 -0.13 0.21 0.07 -0.04 6.97 7.09 2j6iC1 GLN 144 HE22 -0.10 0.09 -0.07 -0.04 7.69 7.57 2j6iC1 ILE 145 H -0.19 0.39 -0.20 -0.55 8.25 7.69 2j6iC1 ILE 145 HA -0.01 0.09 0.34 -0.75 4.18 3.84 2j6iC1 ILE 145 HB -0.20 0.13 0.23 -0.04 1.89 2.01 2j6iC1 ILE 145 HG12 -0.13 0.16 0.11 -0.04 1.49 1.59 2j6iC1 ILE 145 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.15 2j6iC1 ILE 145 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2j6iC1 ILE 145 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 2j6iC1 ILE 146 H -0.36 0.48 -0.04 -0.55 8.25 7.78 2j6iC1 ILE 146 HA -0.29 0.05 0.42 -0.75 4.18 3.60 2j6iC1 ILE 146 HB -0.18 -0.04 0.10 -0.04 1.89 1.73 2j6iC1 ILE 146 HG12 -0.38 0.14 0.07 -0.04 1.49 1.28 2j6iC1 ILE 146 HG13 -0.19 0.07 -0.10 -0.04 1.21 0.95 2j6iC1 ILE 146 HG23 -0.35 -0.00 0.03 -0.04 0.93 0.56 2j6iC1 ILE 146 HD13 -0.11 -0.03 -0.04 -0.04 0.88 0.65 2j6iC1 ASN 147 H -0.22 0.45 -0.34 -0.55 8.53 7.87 2j6iC1 ASN 147 HA -0.17 0.06 0.70 -0.75 4.76 4.60 2j6iC1 ASN 147 HB2 -0.10 0.10 0.11 -0.04 2.88 2.96 2j6iC1 ASN 147 HB3 -0.07 -0.02 0.06 -0.04 2.79 2.72 2j6iC1 ASN 147 HD21 0.00 -0.06 0.04 -0.04 7.03 6.98 2j6iC1 ASN 147 HD22 -0.04 0.01 0.04 -0.04 7.74 7.72 2j6iC1 HIS 148 H -0.37 0.39 -0.38 -0.55 8.41 7.50 2j6iC1 HIS 148 HA 0.04 0.07 0.33 -0.75 4.63 4.31 2j6iC1 HIS 148 HB2 0.01 0.08 0.15 -0.04 3.26 3.47 2j6iC1 HIS 148 HB3 0.02 -0.09 0.17 -0.04 3.20 3.26 2j6iC1 HIS 148 HD2 0.00 0.01 -0.19 -0.04 6.97 6.75 2j6iC1 HIS 148 HE1 0.01 -0.08 0.02 -0.04 7.75 7.65 2j6iC1 ASP 149 H 0.01 0.68 -0.03 -0.55 8.40 8.52 2j6iC1 ASP 149 HA 0.10 0.14 0.74 -0.75 4.63 4.86 2j6iC1 ASP 149 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 2j6iC1 ASP 149 HB3 0.03 -0.15 0.04 -0.04 2.70 2.57 2j6iC1 TRP 150 H 0.17 0.18 -0.03 -0.55 7.97 7.74 2j6iC1 TRP 150 HA -0.02 0.05 0.29 -0.75 4.62 4.19 2j6iC1 TRP 150 HB2 -0.00 0.21 -0.04 -0.04 3.23 3.36 2j6iC1 TRP 150 HB3 -0.00 -0.02 0.08 -0.04 3.23 3.25 2j6iC1 TRP 150 HD1 -0.01 -0.06 -0.19 -0.04 7.22 6.93 2j6iC1 TRP 150 HE1 -0.00 -0.04 -0.03 -0.04 10.20 10.09 2j6iC1 TRP 150 HE3 -0.00 0.13 0.03 -0.04 7.59 7.70 2j6iC1 TRP 150 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 2j6iC1 TRP 150 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.10 2j6iC1 TRP 150 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 2j6iC1 GLU 151 H -0.20 0.25 -0.05 -0.55 8.60 8.06 2j6iC1 GLU 151 HA 0.06 0.13 0.63 -0.75 4.29 4.35 2j6iC1 GLU 151 HB2 0.03 0.12 -0.08 -0.04 2.09 2.12 2j6iC1 GLU 151 HB3 -0.04 0.03 0.13 -0.04 1.99 2.06 2j6iC1 GLU 151 HG2 -0.03 -0.29 -0.10 -0.04 2.34 1.88 2j6iC1 GLU 151 HG3 0.03 0.07 0.10 -0.04 2.34 2.49 2j6iC1 VAL 152 H -0.06 0.23 0.08 -0.55 8.24 7.94 2j6iC1 VAL 152 HA -0.25 0.12 0.30 -0.75 4.13 3.55 2j6iC1 VAL 152 HB -0.02 0.01 0.14 -0.04 2.12 2.20 2j6iC1 VAL 152 HG13 -0.07 0.03 -0.04 -0.04 0.97 0.85 2j6iC1 VAL 152 HG23 -0.22 0.02 0.02 -0.04 0.95 0.74 2j6iC1 ALA 153 H -0.05 0.09 -0.13 -0.55 8.40 7.77 2j6iC1 ALA 153 HA -0.06 0.09 0.27 -0.75 4.34 3.88 2j6iC1 ALA 153 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2j6iC1 ALA 154 H -0.09 0.15 -0.37 -0.55 8.40 7.54 2j6iC1 ALA 154 HA -0.15 0.09 0.34 -0.75 4.34 3.87 2j6iC1 ALA 154 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 2j6iC1 ILE 155 H -0.12 0.23 -0.30 -0.55 8.25 7.51 2j6iC1 ILE 155 HA -0.08 0.17 0.73 -0.75 4.18 4.24 2j6iC1 ILE 155 HB -0.13 0.03 0.13 -0.04 1.89 1.88 2j6iC1 ILE 155 HG12 -0.17 0.04 -0.03 -0.04 1.49 1.29 2j6iC1 ILE 155 HG13 -0.18 -0.05 -0.02 -0.04 1.21 0.92 2j6iC1 ILE 155 HG23 -0.07 0.01 -0.05 -0.04 0.93 0.78 2j6iC1 ILE 155 HD13 -0.10 0.03 -0.34 -0.04 0.88 0.43 2j6iC1 ALA 156 H -0.10 0.55 0.17 -0.55 8.40 8.48 2j6iC1 ALA 156 HA -0.07 0.08 0.31 -0.75 4.34 3.90 2j6iC1 ALA 156 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.34 2j6iC1 LYS 157 H -0.11 0.30 -0.40 -0.55 8.42 7.65 2j6iC1 LYS 157 HA -0.07 0.01 0.31 -0.75 4.32 3.82 2j6iC1 LYS 157 HB2 -0.11 -0.05 0.09 -0.04 1.87 1.76 2j6iC1 LYS 157 HB3 -0.13 0.03 0.11 -0.04 1.79 1.76 2j6iC1 LYS 157 HG2 -0.28 0.08 -0.13 -0.04 1.46 1.09 2j6iC1 LYS 157 HG3 -0.44 0.03 -0.25 -0.04 1.46 0.76 2j6iC1 LYS 157 HD2 -0.68 -0.05 -0.03 -0.04 1.69 0.88 2j6iC1 LYS 157 HD3 -0.31 -0.07 -0.02 -0.04 1.68 1.24 2j6iC1 LYS 157 HE2 -0.45 0.17 0.10 -0.04 2.99 2.77 2j6iC1 LYS 157 HE3 -1.65 -0.02 0.00 -0.04 2.99 1.28 2j6iC1 ASP 158 H -0.03 0.37 -0.45 -0.55 8.40 7.75 2j6iC1 ASP 158 HA 0.24 0.16 0.76 -0.75 4.63 5.04 2j6iC1 ASP 158 HB2 0.25 -0.08 -0.10 -0.04 2.71 2.74 2j6iC1 ASP 158 HB3 0.24 -0.01 0.12 -0.04 2.70 3.00 2j6iC1 ALA 159 H -0.08 0.40 -0.09 -0.55 8.40 8.08 2j6iC1 ALA 159 HA 0.16 0.24 0.83 -0.75 4.34 4.81 2j6iC1 ALA 159 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.30 2j6iC1 TYR 160 H 0.21 0.69 0.33 -0.55 8.29 8.97 2j6iC1 TYR 160 HA 0.07 0.09 0.83 -0.75 4.56 4.80 2j6iC1 TYR 160 HB2 0.06 0.03 -0.02 -0.04 3.06 3.09 2j6iC1 TYR 160 HB3 0.12 0.07 0.06 -0.04 2.98 3.18 2j6iC1 TYR 160 HD2 0.31 0.07 -0.14 -0.04 7.15 7.36 2j6iC1 TYR 160 HE2 0.16 -0.03 -0.06 -0.04 6.85 6.87 2j6iC1 ASP 161 H 0.13 0.13 0.12 -0.55 8.40 8.24 2j6iC1 ASP 161 HA 0.01 0.11 0.84 -0.75 4.63 4.84 2j6iC1 ASP 161 HB2 0.06 0.12 0.07 -0.04 2.71 2.92 2j6iC1 ASP 161 HB3 0.04 -0.12 0.09 -0.04 2.70 2.67 2j6iC1 ILE 162 H -0.03 0.08 0.10 -0.55 8.25 7.86 2j6iC1 ILE 162 HA -0.14 0.14 0.53 -0.75 4.18 3.95 2j6iC1 ILE 162 HB -0.22 -0.02 0.01 -0.04 1.89 1.62 2j6iC1 ILE 162 HG12 -0.15 0.02 -0.09 -0.04 1.49 1.23 2j6iC1 ILE 162 HG13 -0.22 0.02 -0.01 -0.04 1.21 0.96 2j6iC1 ILE 162 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 2j6iC1 ILE 162 HD13 -0.35 -0.02 -0.13 -0.04 0.88 0.35 2j6iC1 GLU 163 H 0.05 -0.08 -0.08 -0.55 8.60 7.95 2j6iC1 GLU 163 HA 0.06 0.27 0.30 -0.75 4.29 4.17 2j6iC1 GLU 163 HB2 0.06 0.02 0.14 -0.04 2.09 2.26 2j6iC1 GLU 163 HB3 0.05 -0.13 0.03 -0.04 1.99 1.89 2j6iC1 GLU 163 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.12 2j6iC1 GLU 163 HG3 0.04 0.21 0.16 -0.04 2.34 2.70 2j6iC1 GLY 164 H 0.04 0.67 0.33 -0.55 8.43 8.92 2j6iC1 GLY 164 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2j6iC1 GLY 164 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 2j6iC1 LYS 165 H 0.03 0.49 -0.26 -0.55 8.42 8.12 2j6iC1 LYS 165 HA 0.06 0.14 0.88 -0.75 4.32 4.65 2j6iC1 LYS 165 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 2j6iC1 LYS 165 HB3 0.09 -0.08 0.03 -0.04 1.79 1.80 2j6iC1 LYS 165 HG2 0.03 0.22 -0.16 -0.04 1.46 1.51 2j6iC1 LYS 165 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.31 2j6iC1 LYS 165 HD2 0.25 -0.05 0.02 -0.04 1.69 1.87 2j6iC1 LYS 165 HD3 0.11 0.00 -0.10 -0.04 1.68 1.65 2j6iC1 LYS 165 HE2 0.19 0.00 -0.01 -0.04 2.99 3.12 2j6iC1 LYS 165 HE3 0.20 -0.06 -0.01 -0.04 2.99 3.07 2j6iC1 THR 166 H 0.04 0.17 0.27 -0.55 8.28 8.22 2j6iC1 THR 166 HA 0.02 0.10 0.95 -0.75 4.39 4.71 2j6iC1 THR 166 HB 0.01 -0.03 0.35 -0.04 4.32 4.60 2j6iC1 THR 166 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 2j6iC1 ILE 167 H 0.01 0.67 0.36 -0.55 8.25 8.73 2j6iC1 ILE 167 HA 0.01 0.24 1.11 -0.75 4.18 4.79 2j6iC1 ILE 167 HB -0.01 0.02 0.11 -0.04 1.89 1.96 2j6iC1 ILE 167 HG12 -0.02 -0.01 -0.22 -0.04 1.49 1.19 2j6iC1 ILE 167 HG13 -0.01 0.08 -0.34 -0.04 1.21 0.91 2j6iC1 ILE 167 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2j6iC1 ILE 167 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.68 2j6iC1 ALA 168 H 0.00 0.68 0.38 -0.55 8.40 8.91 2j6iC1 ALA 168 HA 0.03 0.30 1.03 -0.75 4.34 4.94 2j6iC1 ALA 168 HB3 -0.03 -0.01 -0.10 -0.04 1.41 1.22 2j6iC1 THR 169 H 0.08 0.62 0.36 -0.55 8.28 8.79 2j6iC1 THR 169 HA 0.04 0.27 1.11 -0.75 4.39 5.06 2j6iC1 THR 169 HB 0.04 -0.00 0.01 -0.04 4.32 4.32 2j6iC1 THR 169 HG23 0.11 -0.00 0.01 -0.04 1.22 1.30 2j6iC1 ILE 170 H 0.06 0.69 0.34 -0.55 8.25 8.79 2j6iC1 ILE 170 HA 0.17 0.08 0.87 -0.75 4.18 4.55 2j6iC1 ILE 170 HB 0.07 -0.10 0.25 -0.04 1.89 2.07 2j6iC1 ILE 170 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 2j6iC1 ILE 170 HG13 0.02 0.03 -0.18 -0.04 1.21 1.04 2j6iC1 ILE 170 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 2j6iC1 ILE 170 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2j6iC1 GLY 171 H 0.19 0.74 0.18 -0.55 8.43 9.00 2j6iC1 GLY 171 HA2 0.14 -0.10 0.48 -0.51 4.01 4.02 2j6iC1 GLY 171 HA3 0.12 0.22 0.68 -0.51 4.01 4.52 2j6iC1 ALA 172 H 0.09 0.11 0.09 -0.55 8.40 8.14 2j6iC1 ALA 172 HA 0.06 0.16 0.80 -0.75 4.34 4.60 2j6iC1 ALA 172 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.30 2j6iC1 GLY 173 H 0.07 0.14 -0.07 -0.55 8.43 8.02 2j6iC1 GLY 173 HA2 0.02 0.21 0.55 -0.51 4.01 4.28 2j6iC1 GLY 173 HA3 0.05 -0.01 0.37 -0.51 4.01 3.92 2j6iC1 ARG 174 H 0.04 0.15 0.11 -0.55 8.46 8.20 2j6iC1 ARG 174 HA 0.05 0.17 0.25 -0.75 4.34 4.06 2j6iC1 ARG 174 HB2 0.05 -0.09 0.13 -0.04 1.90 1.94 2j6iC1 ARG 174 HB3 0.05 0.03 0.01 -0.04 1.80 1.85 2j6iC1 ARG 174 HG2 0.02 0.10 0.05 -0.04 1.67 1.80 2j6iC1 ARG 174 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 2j6iC1 ARG 174 HD2 0.04 -0.07 0.05 -0.04 3.22 3.20 2j6iC1 ARG 174 HD3 0.04 -0.02 0.04 -0.04 3.22 3.24 2j6iC1 ILE 175 H 0.06 0.04 -0.18 -0.55 8.25 7.62 2j6iC1 ILE 175 HA 0.05 0.14 0.34 -0.75 4.18 3.95 2j6iC1 ILE 175 HB 0.05 -0.02 0.00 -0.04 1.89 1.88 2j6iC1 ILE 175 HG12 0.06 0.13 0.01 -0.04 1.49 1.64 2j6iC1 ILE 175 HG13 0.06 -0.13 -0.05 -0.04 1.21 1.05 2j6iC1 ILE 175 HG23 0.04 0.03 -0.23 -0.04 0.93 0.72 2j6iC1 ILE 175 HD13 0.06 0.01 -0.09 -0.04 0.88 0.82 2j6iC1 GLY 176 H 0.06 0.00 -0.28 -0.55 8.43 7.66 2j6iC1 GLY 176 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 2j6iC1 GLY 176 HA3 0.06 0.22 0.24 -0.51 4.01 4.01 2j6iC1 TYR 177 H 0.14 0.59 -0.37 -0.55 8.29 8.10 2j6iC1 TYR 177 HA -0.06 0.06 0.38 -0.75 4.56 4.19 2j6iC1 TYR 177 HB2 -0.07 0.16 0.00 -0.04 3.06 3.12 2j6iC1 TYR 177 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 2j6iC1 TYR 177 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.88 2j6iC1 TYR 177 HE2 -0.06 0.06 -0.14 -0.04 6.85 6.66 2j6iC1 ARG 178 H 0.09 0.39 -0.21 -0.55 8.46 8.18 2j6iC1 ARG 178 HA -0.04 0.05 0.50 -0.75 4.34 4.09 2j6iC1 ARG 178 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 2j6iC1 ARG 178 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.72 2j6iC1 ARG 178 HG2 0.06 0.01 0.01 -0.04 1.67 1.71 2j6iC1 ARG 178 HG3 0.11 0.07 0.04 -0.04 1.67 1.85 2j6iC1 ARG 178 HD2 0.05 -0.09 -0.17 -0.04 3.22 2.97 2j6iC1 ARG 178 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.08 2j6iC1 VAL 179 H -0.02 0.52 -0.20 -0.55 8.24 7.99 2j6iC1 VAL 179 HA -0.04 0.04 0.55 -0.75 4.13 3.92 2j6iC1 VAL 179 HB -0.03 0.18 0.13 -0.04 2.12 2.36 2j6iC1 VAL 179 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 2j6iC1 VAL 179 HG23 -0.01 0.04 -0.00 -0.04 0.95 0.93 2j6iC1 LEU 180 H -0.12 0.47 -0.10 -0.55 8.37 8.07 2j6iC1 LEU 180 HA -0.09 0.04 0.32 -0.75 4.35 3.87 2j6iC1 LEU 180 HB2 -0.38 0.08 0.14 -0.04 1.64 1.44 2j6iC1 LEU 180 HB3 -0.17 0.04 -0.00 -0.04 1.64 1.46 2j6iC1 LEU 180 HG -0.07 0.19 0.03 -0.04 1.64 1.75 2j6iC1 LEU 180 HD13 -0.05 -0.03 -0.13 -0.04 0.93 0.69 2j6iC1 LEU 180 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2j6iC1 GLU 181 H -0.29 0.50 -0.18 -0.55 8.60 8.08 2j6iC1 GLU 181 HA -0.17 0.06 0.32 -0.75 4.29 3.74 2j6iC1 GLU 181 HB2 -0.12 0.02 0.13 -0.04 2.09 2.09 2j6iC1 GLU 181 HB3 -0.08 -0.03 -0.01 -0.04 1.99 1.83 2j6iC1 GLU 181 HG2 -0.25 0.02 -0.02 -0.04 2.34 2.04 2j6iC1 GLU 181 HG3 -0.73 0.17 0.02 -0.04 2.34 1.77 2j6iC1 ARG 182 H -0.06 0.41 -0.26 -0.55 8.46 8.00 2j6iC1 ARG 182 HA 0.04 0.03 0.47 -0.75 4.34 4.12 2j6iC1 ARG 182 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 2j6iC1 ARG 182 HB3 0.05 -0.06 0.04 -0.04 1.80 1.78 2j6iC1 ARG 182 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 2j6iC1 ARG 182 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 2j6iC1 ARG 182 HD2 -0.01 0.10 -0.14 -0.04 3.22 3.13 2j6iC1 ARG 182 HD3 -0.00 -0.05 -0.11 -0.04 3.22 3.01 2j6iC1 LEU 183 H -0.02 0.41 -0.34 -0.55 8.37 7.87 2j6iC1 LEU 183 HA 0.12 0.03 0.56 -0.75 4.35 4.30 2j6iC1 LEU 183 HB2 -0.03 0.11 0.08 -0.04 1.64 1.76 2j6iC1 LEU 183 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 2j6iC1 LEU 183 HG -0.10 0.09 -0.06 -0.04 1.64 1.53 2j6iC1 LEU 183 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.62 2j6iC1 LEU 183 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.49 2j6iC1 VAL 184 H 0.02 0.34 -0.24 -0.55 8.24 7.80 2j6iC1 VAL 184 HA 0.02 0.05 0.32 -0.75 4.13 3.77 2j6iC1 VAL 184 HB -0.01 0.09 0.17 -0.04 2.12 2.33 2j6iC1 VAL 184 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 2j6iC1 VAL 184 HG23 -0.04 0.08 0.13 -0.04 0.95 1.07 2j6iC1 PRO 185 HA -0.06 0.09 0.45 -0.51 4.44 4.42 2j6iC1 PRO 185 HB2 -0.23 -0.01 0.05 -0.04 2.28 2.05 2j6iC1 PRO 185 HB3 -0.09 -0.02 0.08 -0.04 2.02 1.95 2j6iC1 PRO 185 HG2 -0.22 0.08 -0.07 -0.04 2.03 1.77 2j6iC1 PRO 185 HG3 -0.08 -0.03 0.02 -0.04 2.03 1.89 2j6iC1 PRO 185 HD2 0.09 0.19 -0.40 -0.04 3.68 3.52 2j6iC1 PRO 185 HD3 -0.01 0.11 0.08 -0.04 3.65 3.79 2j6iC1 PHE 186 H 0.22 0.48 -0.55 -0.55 8.34 7.94 2j6iC1 PHE 186 HA -0.03 0.06 0.69 -0.75 4.62 4.59 2j6iC1 PHE 186 HB2 -0.04 0.26 0.06 -0.04 3.15 3.38 2j6iC1 PHE 186 HB3 -0.05 -0.13 -0.01 -0.04 3.06 2.84 2j6iC1 PHE 186 HD2 -0.05 0.05 0.05 -0.04 7.28 7.28 2j6iC1 PHE 186 HE2 -0.06 0.02 0.00 -0.04 7.38 7.30 2j6iC1 PHE 186 HZ -0.06 -0.07 -0.03 -0.04 7.32 7.12 2j6iC1 ASN 187 H 0.05 0.38 -0.26 -0.55 8.53 8.16 2j6iC1 ASN 187 HA 0.03 0.12 0.31 -0.75 4.76 4.46 2j6iC1 ASN 187 HB2 0.00 -0.00 -0.17 -0.04 2.88 2.67 2j6iC1 ASN 187 HB3 0.03 0.03 0.13 -0.04 2.79 2.94 2j6iC1 ASN 187 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2j6iC1 ASN 187 HD22 0.02 -0.04 0.03 -0.04 7.74 7.71 2j6iC1 PRO 188 HA 0.03 0.01 0.54 -0.51 4.44 4.51 2j6iC1 PRO 188 HB2 0.01 0.11 -0.04 -0.04 2.28 2.33 2j6iC1 PRO 188 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2j6iC1 PRO 188 HG2 0.02 -0.00 -0.20 -0.04 2.03 1.80 2j6iC1 PRO 188 HG3 0.02 -0.01 -0.16 -0.04 2.03 1.85 2j6iC1 PRO 188 HD2 0.05 0.15 0.17 -0.04 3.68 4.01 2j6iC1 PRO 188 HD3 0.09 0.20 -0.05 -0.04 3.65 3.85 2j6iC1 LYS 189 H 0.03 0.27 -0.10 -0.55 8.42 8.06 2j6iC1 LYS 189 HA 0.02 0.05 0.48 -0.75 4.32 4.13 2j6iC1 LYS 189 HB2 0.03 0.16 -0.28 -0.04 1.87 1.74 2j6iC1 LYS 189 HB3 0.02 -0.10 -0.17 -0.04 1.79 1.50 2j6iC1 LYS 189 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 2j6iC1 LYS 189 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 2j6iC1 LYS 189 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2j6iC1 LYS 189 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2j6iC1 LYS 189 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 2j6iC1 LYS 189 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2j6iC1 GLU 190 H 0.02 0.20 0.05 -0.55 8.60 8.33 2j6iC1 GLU 190 HA 0.02 0.23 0.51 -0.75 4.29 4.29 2j6iC1 GLU 190 HB2 0.01 -0.10 -0.04 -0.04 2.09 1.93 2j6iC1 GLU 190 HB3 0.02 0.02 -0.08 -0.04 1.99 1.91 2j6iC1 GLU 190 HG2 0.01 0.13 0.08 -0.04 2.34 2.52 2j6iC1 GLU 190 HG3 0.01 -0.03 -0.32 -0.04 2.34 1.96 2j6iC1 LEU 191 H 0.02 0.32 0.11 -0.55 8.37 8.28 2j6iC1 LEU 191 HA 0.02 0.27 0.89 -0.75 4.35 4.77 2j6iC1 LEU 191 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 2j6iC1 LEU 191 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.52 2j6iC1 LEU 191 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 2j6iC1 LEU 191 HD13 -0.03 0.05 -0.03 -0.04 0.93 0.88 2j6iC1 LEU 191 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2j6iC1 LEU 192 H 0.04 0.74 0.37 -0.55 8.37 8.97 2j6iC1 LEU 192 HA 0.07 0.28 1.00 -0.75 4.35 4.96 2j6iC1 LEU 192 HB2 0.01 -0.10 -0.03 -0.04 1.64 1.48 2j6iC1 LEU 192 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 2j6iC1 LEU 192 HG 0.01 0.01 -0.28 -0.04 1.64 1.33 2j6iC1 LEU 192 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.71 2j6iC1 LEU 192 HD23 0.01 0.03 -0.23 -0.04 0.89 0.65 2j6iC1 TYR 193 H -0.00 0.53 0.33 -0.55 8.29 8.59 2j6iC1 TYR 193 HA 0.03 0.22 0.76 -0.75 4.56 4.81 2j6iC1 TYR 193 HB2 0.02 0.01 -0.03 -0.04 3.06 3.02 2j6iC1 TYR 193 HB3 0.02 0.06 -0.19 -0.04 2.98 2.84 2j6iC1 TYR 193 HD2 -0.01 0.03 -0.38 -0.04 7.15 6.75 2j6iC1 TYR 193 HE2 -0.02 0.06 -0.18 -0.04 6.85 6.66 2j6iC1 TYR 194 H 0.17 0.63 0.34 -0.55 8.29 8.89 2j6iC1 TYR 194 HA -0.22 0.32 0.81 -0.75 4.56 4.72 2j6iC1 TYR 194 HB2 -0.12 0.05 -0.08 -0.04 3.06 2.87 2j6iC1 TYR 194 HB3 -0.07 -0.06 0.12 -0.04 2.98 2.94 2j6iC1 TYR 194 HD2 -0.13 0.01 -0.29 -0.04 7.15 6.69 2j6iC1 TYR 194 HE2 -0.42 0.10 -0.09 -0.04 6.85 6.40 2j6iC1 ASP 195 H -0.73 0.43 0.10 -0.55 8.40 7.65 2j6iC1 ASP 195 HA -0.44 0.01 0.30 -0.75 4.63 3.75 2j6iC1 ASP 195 HB2 0.15 0.01 -0.18 -0.04 2.71 2.65 2j6iC1 ASP 195 HB3 0.03 0.41 0.01 -0.04 2.70 3.11 2j6iC1 TYR 196 H 0.06 0.07 0.13 -0.55 8.29 7.99 2j6iC1 TYR 196 HA -0.14 0.17 0.53 -0.75 4.56 4.36 2j6iC1 TYR 196 HB2 -0.02 -0.04 0.07 -0.04 3.06 3.03 2j6iC1 TYR 196 HB3 -0.02 0.06 0.09 -0.04 2.98 3.06 2j6iC1 TYR 196 HD2 0.08 0.01 0.04 -0.04 7.15 7.24 2j6iC1 TYR 196 HE2 0.24 0.01 -0.04 -0.04 6.85 7.03 2j6iC1 GLN 197 H 0.03 0.05 -0.13 -0.55 8.47 7.88 2j6iC1 GLN 197 HA 0.01 0.18 0.42 -0.75 4.36 4.22 2j6iC1 GLN 197 HB2 0.03 -0.10 -0.04 -0.04 2.15 2.00 2j6iC1 GLN 197 HB3 0.01 0.12 -0.01 -0.04 2.02 2.10 2j6iC1 GLN 197 HG2 0.02 0.08 0.12 -0.04 2.40 2.58 2j6iC1 GLN 197 HG3 0.03 -0.06 -0.16 -0.04 2.39 2.15 2j6iC1 GLN 197 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2j6iC1 GLN 197 HE22 -0.00 -0.06 -0.05 -0.04 7.69 7.55 2j6iC1 ALA 198 H 0.02 0.12 0.03 -0.55 8.40 8.03 2j6iC1 ALA 198 HA 0.18 0.03 0.38 -0.75 4.34 4.18 2j6iC1 ALA 198 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 2j6iC1 LEU 199 H 0.20 0.09 0.07 -0.55 8.37 8.18 2j6iC1 LEU 199 HA -0.09 0.13 0.66 -0.75 4.35 4.29 2j6iC1 LEU 199 HB2 -0.16 -0.03 0.02 -0.04 1.64 1.43 2j6iC1 LEU 199 HB3 -0.15 0.01 -0.06 -0.04 1.64 1.40 2j6iC1 LEU 199 HG -0.57 -0.06 -0.01 -0.04 1.64 0.96 2j6iC1 LEU 199 HD13 -0.49 0.01 -0.13 -0.04 0.93 0.28 2j6iC1 LEU 199 HD23 -0.25 0.04 0.02 -0.04 0.89 0.66 2j6iC1 PRO 200 HA -0.01 0.11 0.49 -0.51 4.44 4.52 2j6iC1 PRO 200 HB2 -0.06 -0.17 0.04 -0.04 2.28 2.05 2j6iC1 PRO 200 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2j6iC1 PRO 200 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 2j6iC1 PRO 200 HG3 -0.05 0.11 0.08 -0.04 2.03 2.12 2j6iC1 PRO 200 HD2 -0.15 0.06 0.19 -0.04 3.68 3.73 2j6iC1 PRO 200 HD3 -0.08 0.23 0.17 -0.04 3.65 3.94 2j6iC1 LYS 201 H 0.00 0.18 0.16 -0.55 8.42 8.21 2j6iC1 LYS 201 HA 0.03 0.13 0.39 -0.75 4.32 4.11 2j6iC1 LYS 201 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 2j6iC1 LYS 201 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 2j6iC1 LYS 201 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 2j6iC1 LYS 201 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 2j6iC1 LYS 201 HD2 0.03 0.06 0.02 -0.04 1.69 1.76 2j6iC1 LYS 201 HD3 0.04 -0.02 0.07 -0.04 1.68 1.73 2j6iC1 LYS 201 HE2 0.04 0.03 0.02 -0.04 2.99 3.03 2j6iC1 LYS 201 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 2j6iC1 ASP 202 H -0.01 0.07 -0.21 -0.55 8.40 7.70 2j6iC1 ASP 202 HA 0.01 0.14 0.49 -0.75 4.63 4.52 2j6iC1 ASP 202 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 2j6iC1 ASP 202 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 2j6iC1 ALA 203 H -0.04 0.09 -0.30 -0.55 8.40 7.61 2j6iC1 ALA 203 HA 0.04 0.10 0.52 -0.75 4.34 4.24 2j6iC1 ALA 203 HB3 -0.29 0.02 0.03 -0.04 1.41 1.13 2j6iC1 GLU 204 H 0.01 0.60 -0.13 -0.55 8.60 8.54 2j6iC1 GLU 204 HA 0.06 -0.02 0.43 -0.75 4.29 4.01 2j6iC1 GLU 204 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 2j6iC1 GLU 204 HB3 0.08 0.13 -0.05 -0.04 1.99 2.10 2j6iC1 GLU 204 HG2 0.13 -0.07 -0.07 -0.04 2.34 2.29 2j6iC1 GLU 204 HG3 0.06 0.04 -0.15 -0.04 2.34 2.25 2j6iC1 GLU 205 H 0.04 0.62 -0.14 -0.55 8.60 8.58 2j6iC1 GLU 205 HA 0.04 0.05 0.34 -0.75 4.29 3.96 2j6iC1 GLU 205 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 2j6iC1 GLU 205 HB3 0.02 -0.01 0.02 -0.04 1.99 1.99 2j6iC1 GLU 205 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 2j6iC1 GLU 205 HG3 0.03 0.12 0.09 -0.04 2.34 2.54 2j6iC1 LYS 206 H 0.06 0.37 -0.28 -0.55 8.42 8.02 2j6iC1 LYS 206 HA 0.03 0.02 0.38 -0.75 4.32 3.99 2j6iC1 LYS 206 HB2 0.08 0.08 0.17 -0.04 1.87 2.16 2j6iC1 LYS 206 HB3 0.16 0.06 0.08 -0.04 1.79 2.06 2j6iC1 LYS 206 HG2 0.04 0.04 -0.04 -0.04 1.46 1.45 2j6iC1 LYS 206 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 2j6iC1 LYS 206 HD2 0.07 -0.04 -0.00 -0.04 1.69 1.68 2j6iC1 LYS 206 HD3 0.18 -0.02 -0.02 -0.04 1.68 1.78 2j6iC1 LYS 206 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2j6iC1 LYS 206 HE3 0.06 -0.06 -0.02 -0.04 2.99 2.94 2j6iC1 VAL 207 H 0.04 0.29 -0.34 -0.55 8.24 7.69 2j6iC1 VAL 207 HA -0.04 0.21 0.87 -0.75 4.13 4.42 2j6iC1 VAL 207 HB -0.12 0.02 0.01 -0.04 2.12 1.99 2j6iC1 VAL 207 HG13 -0.34 -0.01 -0.17 -0.04 0.97 0.40 2j6iC1 VAL 207 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.80 2j6iC1 GLY 208 H 0.02 0.25 -0.17 -0.55 8.43 7.98 2j6iC1 GLY 208 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 2j6iC1 GLY 208 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 2j6iC1 ALA 209 H 0.05 0.36 -0.09 -0.55 8.40 8.18 2j6iC1 ALA 209 HA 0.08 0.34 0.40 -0.75 4.34 4.40 2j6iC1 ALA 209 HB3 0.12 -0.06 -0.08 -0.04 1.41 1.35 2j6iC1 ARG 210 H 0.12 0.62 0.42 -0.55 8.46 9.06 2j6iC1 ARG 210 HA 0.07 0.08 0.85 -0.75 4.34 4.59 2j6iC1 ARG 210 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 2j6iC1 ARG 210 HB3 0.03 0.05 0.14 -0.04 1.80 1.98 2j6iC1 ARG 210 HG2 -0.03 -0.06 -0.33 -0.04 1.67 1.22 2j6iC1 ARG 210 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.59 2j6iC1 ARG 210 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2j6iC1 ARG 210 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2j6iC1 ARG 211 H -0.03 0.14 0.10 -0.55 8.46 8.12 2j6iC1 ARG 211 HA -0.84 0.17 0.76 -0.75 4.34 3.68 2j6iC1 ARG 211 HB2 -0.30 -0.05 0.06 -0.04 1.90 1.57 2j6iC1 ARG 211 HB3 -0.17 -0.01 0.07 -0.04 1.80 1.65 2j6iC1 ARG 211 HG2 -0.34 0.08 -0.27 -0.04 1.67 1.10 2j6iC1 ARG 211 HG3 -0.96 -0.01 -0.01 -0.04 1.67 0.64 2j6iC1 ARG 211 HD2 -0.05 -0.10 -0.05 -0.04 3.22 2.97 2j6iC1 ARG 211 HD3 -0.12 0.01 -0.10 -0.04 3.22 2.97 2j6iC1 VAL 212 H -0.29 0.68 0.40 -0.55 8.24 8.47 2j6iC1 VAL 212 HA -0.08 0.17 0.87 -0.75 4.13 4.34 2j6iC1 VAL 212 HB -0.05 -0.02 -0.02 -0.04 2.12 1.99 2j6iC1 VAL 212 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2j6iC1 VAL 212 HG23 -0.06 0.05 -0.17 -0.04 0.95 0.73 2j6iC1 GLU 213 H -0.03 0.15 0.13 -0.55 8.60 8.30 2j6iC1 GLU 213 HA -0.02 0.12 0.16 -0.75 4.29 3.79 2j6iC1 GLU 213 HB2 -0.02 0.05 0.06 -0.04 2.09 2.13 2j6iC1 GLU 213 HB3 -0.01 -0.02 0.07 -0.04 1.99 2.00 2j6iC1 GLU 213 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 2j6iC1 GLU 213 HG3 -0.01 0.02 0.00 -0.04 2.34 2.32 2j6iC1 ASN 214 H 0.01 0.13 -0.02 -0.55 8.53 8.10 2j6iC1 ASN 214 HA -0.03 0.23 0.74 -0.75 4.76 4.95 2j6iC1 ASN 214 HB2 -0.08 -0.05 0.12 -0.04 2.88 2.82 2j6iC1 ASN 214 HB3 -0.01 0.16 -0.12 -0.04 2.79 2.79 2j6iC1 ASN 214 HD21 -0.02 0.08 -0.02 -0.04 7.03 7.03 2j6iC1 ASN 214 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.62 2j6iC1 ILE 215 H -0.40 0.22 0.12 -0.55 8.25 7.64 2j6iC1 ILE 215 HA -0.31 0.09 0.27 -0.75 4.18 3.48 2j6iC1 ILE 215 HB -0.29 0.02 0.11 -0.04 1.89 1.69 2j6iC1 ILE 215 HG12 -0.53 0.00 -0.02 -0.04 1.49 0.90 2j6iC1 ILE 215 HG13 -1.57 -0.05 -0.02 -0.04 1.21 -0.46 2j6iC1 ILE 215 HG23 -0.14 0.03 -0.14 -0.04 0.93 0.64 2j6iC1 ILE 215 HD13 -0.39 0.02 -0.01 -0.04 0.88 0.46 2j6iC1 GLU 216 H -0.12 0.07 -0.12 -0.55 8.60 7.88 2j6iC1 GLU 216 HA -0.08 0.15 0.39 -0.75 4.29 4.00 2j6iC1 GLU 216 HB2 -0.05 -0.08 0.04 -0.04 2.09 1.96 2j6iC1 GLU 216 HB3 -0.04 0.13 -0.04 -0.04 1.99 2.00 2j6iC1 GLU 216 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.33 2j6iC1 GLU 216 HG3 -0.03 0.06 0.01 -0.04 2.34 2.34 2j6iC1 GLU 217 H -0.07 0.03 -0.29 -0.55 8.60 7.72 2j6iC1 GLU 217 HA -0.06 0.18 0.38 -0.75 4.29 4.04 2j6iC1 GLU 217 HB2 -0.05 -0.10 0.07 -0.04 2.09 1.98 2j6iC1 GLU 217 HB3 -0.04 0.06 -0.01 -0.04 1.99 1.96 2j6iC1 GLU 217 HG2 -0.03 0.10 -0.01 -0.04 2.34 2.36 2j6iC1 GLU 217 HG3 -0.04 -0.06 -0.06 -0.04 2.34 2.14 2j6iC1 LEU 218 H -0.10 0.27 -0.28 -0.55 8.37 7.71 2j6iC1 LEU 218 HA -0.07 0.04 0.28 -0.75 4.35 3.86 2j6iC1 LEU 218 HB2 -0.05 -0.01 -0.07 -0.04 1.64 1.46 2j6iC1 LEU 218 HB3 -0.13 0.09 0.07 -0.04 1.64 1.63 2j6iC1 LEU 218 HG -0.08 0.05 -0.34 -0.04 1.64 1.24 2j6iC1 LEU 218 HD13 -0.00 0.01 -0.37 -0.04 0.93 0.52 2j6iC1 LEU 218 HD23 -0.03 -0.02 -0.28 -0.04 0.89 0.51 2j6iC1 VAL 219 H -0.20 0.52 -0.13 -0.55 8.24 7.88 2j6iC1 VAL 219 HA -0.38 0.03 0.31 -0.75 4.13 3.33 2j6iC1 VAL 219 HB -1.49 0.00 -0.02 -0.04 2.12 0.57 2j6iC1 VAL 219 HG13 -0.40 0.00 -0.06 -0.04 0.97 0.47 2j6iC1 VAL 219 HG23 -0.20 0.07 -0.21 -0.04 0.95 0.57 2j6iC1 ALA 220 H -0.13 0.29 -0.32 -0.55 8.40 7.68 2j6iC1 ALA 220 HA -0.07 0.26 0.52 -0.75 4.34 4.30 2j6iC1 ALA 220 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2j6iC1 GLN 221 H -0.10 0.31 -0.52 -0.55 8.47 7.62 2j6iC1 GLN 221 HA -0.04 0.12 0.58 -0.75 4.36 4.26 2j6iC1 GLN 221 HB2 -0.05 0.11 0.06 -0.04 2.15 2.22 2j6iC1 GLN 221 HB3 -0.03 -0.09 0.03 -0.04 2.02 1.90 2j6iC1 GLN 221 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.26 2j6iC1 GLN 221 HG3 -0.04 0.07 -0.09 -0.04 2.39 2.28 2j6iC1 GLN 221 HE21 -0.03 -0.13 -0.08 -0.04 6.97 6.69 2j6iC1 GLN 221 HE22 -0.04 0.05 -0.05 -0.04 7.69 7.61 2j6iC1 ALA 222 H -0.10 0.28 -0.29 -0.55 8.40 7.75 2j6iC1 ALA 222 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2j6iC1 ALA 222 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 2j6iC1 ASP 223 H 0.03 0.20 0.39 -0.55 8.40 8.47 2j6iC1 ASP 223 HA 0.02 0.15 0.82 -0.75 4.63 4.87 2j6iC1 ASP 223 HB2 0.15 -0.01 0.20 -0.04 2.71 3.01 2j6iC1 ASP 223 HB3 0.28 0.04 0.12 -0.04 2.70 3.10 2j6iC1 ILE 224 H 0.08 0.50 0.32 -0.55 8.25 8.60 2j6iC1 ILE 224 HA 0.25 0.30 1.04 -0.75 4.18 5.02 2j6iC1 ILE 224 HB 0.03 -0.06 0.08 -0.04 1.89 1.90 2j6iC1 ILE 224 HG12 0.13 0.03 -0.04 -0.04 1.49 1.56 2j6iC1 ILE 224 HG13 0.27 -0.05 -0.45 -0.04 1.21 0.94 2j6iC1 ILE 224 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.68 2j6iC1 ILE 224 HD13 -0.17 0.00 -0.10 -0.04 0.88 0.56 2j6iC1 VAL 225 H 0.14 0.73 0.41 -0.55 8.24 8.97 2j6iC1 VAL 225 HA 0.01 0.25 1.09 -0.75 4.13 4.73 2j6iC1 VAL 225 HB 0.24 -0.02 0.09 -0.04 2.12 2.39 2j6iC1 VAL 225 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.71 2j6iC1 VAL 225 HG23 -0.32 0.02 -0.18 -0.04 0.95 0.42 2j6iC1 THR 226 H 0.02 0.73 0.43 -0.55 8.28 8.91 2j6iC1 THR 226 HA 0.01 0.28 1.07 -0.75 4.39 4.99 2j6iC1 THR 226 HB -0.02 0.05 -0.04 -0.04 4.32 4.27 2j6iC1 THR 226 HG23 0.00 0.02 -0.03 -0.04 1.22 1.16 2j6iC1 VAL 227 H 0.02 0.60 0.38 -0.55 8.24 8.69 2j6iC1 VAL 227 HA 0.06 0.11 0.90 -0.75 4.13 4.44 2j6iC1 VAL 227 HB 0.05 -0.15 0.28 -0.04 2.12 2.26 2j6iC1 VAL 227 HG13 0.06 -0.03 0.01 -0.04 0.97 0.96 2j6iC1 VAL 227 HG23 0.09 0.06 -0.02 -0.04 0.95 1.03 2j6iC1 ASN 228 H 0.07 0.90 0.25 -0.55 8.53 9.20 2j6iC1 ASN 228 HA 0.05 0.06 0.75 -0.75 4.76 4.86 2j6iC1 ASN 228 HB2 0.06 0.25 0.07 -0.04 2.88 3.22 2j6iC1 ASN 228 HB3 0.05 -0.27 0.05 -0.04 2.79 2.59 2j6iC1 ASN 228 HD21 0.01 0.03 -0.27 -0.04 7.03 6.76 2j6iC1 ASN 228 HD22 0.04 0.13 -0.20 -0.04 7.74 7.67 2j6iC1 ALA 229 H 0.05 0.18 0.03 -0.55 8.40 8.11 2j6iC1 ALA 229 HA 0.09 0.10 0.86 -0.75 4.34 4.63 2j6iC1 ALA 229 HB3 0.11 0.03 -0.05 -0.04 1.41 1.46 2j6iC1 PRO 230 HA 0.01 0.07 0.51 -0.51 4.44 4.52 2j6iC1 PRO 230 HB2 0.14 0.08 -0.20 -0.04 2.28 2.26 2j6iC1 PRO 230 HB3 0.07 0.03 0.07 -0.04 2.02 2.14 2j6iC1 PRO 230 HG2 0.20 0.07 0.02 -0.04 2.03 2.28 2j6iC1 PRO 230 HG3 0.09 0.04 0.05 -0.04 2.03 2.16 2j6iC1 PRO 230 HD2 0.18 0.11 0.17 -0.04 3.68 4.10 2j6iC1 PRO 230 HD3 0.11 0.10 0.19 -0.04 3.65 4.00 2j6iC1 LEU 231 H -0.02 0.12 0.10 -0.55 8.37 8.02 2j6iC1 LEU 231 HA -0.15 0.09 0.66 -0.75 4.35 4.20 2j6iC1 LEU 231 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 2j6iC1 LEU 231 HB3 -0.02 0.00 0.14 -0.04 1.64 1.71 2j6iC1 LEU 231 HG -0.05 0.05 -0.30 -0.04 1.64 1.30 2j6iC1 LEU 231 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.59 2j6iC1 LEU 231 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2j6iC1 HIS 232 H -0.26 0.21 0.17 -0.55 8.41 7.98 2j6iC1 HIS 232 HA -0.02 0.18 0.40 -0.75 4.63 4.45 2j6iC1 HIS 232 HB2 -0.04 -0.05 0.17 -0.04 3.26 3.30 2j6iC1 HIS 232 HB3 -0.03 0.19 -0.04 -0.04 3.20 3.28 2j6iC1 HIS 232 HD2 -0.02 0.01 -0.21 -0.04 6.97 6.70 2j6iC1 HIS 232 HE1 0.13 0.07 -0.11 -0.04 7.75 7.80 2j6iC1 ALA 233 H 0.12 0.23 0.14 -0.55 8.40 8.34 2j6iC1 ALA 233 HA 0.06 0.11 0.39 -0.75 4.34 4.14 2j6iC1 ALA 233 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2j6iC1 GLY 234 H 0.54 -0.00 -0.30 -0.55 8.43 8.12 2j6iC1 GLY 234 HA2 0.18 0.17 0.50 -0.51 4.01 4.35 2j6iC1 GLY 234 HA3 0.39 -0.01 0.24 -0.51 4.01 4.12 2j6iC1 THR 235 H 0.01 0.24 -0.22 -0.55 8.28 7.76 2j6iC1 THR 235 HA 0.02 0.26 0.95 -0.75 4.39 4.87 2j6iC1 THR 235 HB -0.07 -0.06 0.05 -0.04 4.32 4.21 2j6iC1 THR 235 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 2j6iC1 LYS 236 H -0.01 0.49 0.09 -0.55 8.42 8.44 2j6iC1 LYS 236 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2j6iC1 LYS 236 HB2 -0.03 -0.07 -0.02 -0.04 1.87 1.71 2j6iC1 LYS 236 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 2j6iC1 LYS 236 HG2 -0.07 0.10 -0.16 -0.04 1.46 1.29 2j6iC1 LYS 236 HG3 -0.12 -0.08 -0.05 -0.04 1.46 1.17 2j6iC1 LYS 236 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.46 2j6iC1 LYS 236 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.57 2j6iC1 LYS 236 HE2 -0.07 0.03 -0.08 -0.04 2.99 2.84 2j6iC1 LYS 236 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 2j6iC1 GLY 237 H -0.03 0.64 0.33 -0.55 8.43 8.82 2j6iC1 GLY 237 HA2 0.01 -0.01 -0.09 -0.51 4.01 3.41 2j6iC1 GLY 237 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 2j6iC1 LEU 238 H 0.01 0.50 -0.30 -0.55 8.37 8.03 2j6iC1 LEU 238 HA 0.02 0.03 0.32 -0.75 4.35 3.96 2j6iC1 LEU 238 HB2 0.02 -0.00 0.11 -0.04 1.64 1.73 2j6iC1 LEU 238 HB3 0.03 -0.01 0.17 -0.04 1.64 1.80 2j6iC1 LEU 238 HG 0.03 -0.05 -0.22 -0.04 1.64 1.36 2j6iC1 LEU 238 HD13 -0.02 0.04 0.05 -0.04 0.93 0.96 2j6iC1 LEU 238 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.81 2j6iC1 ILE 239 H 0.06 0.64 0.02 -0.55 8.25 8.42 2j6iC1 ILE 239 HA 0.07 0.08 0.58 -0.75 4.18 4.16 2j6iC1 ILE 239 HB 0.08 -0.13 0.16 -0.04 1.89 1.95 2j6iC1 ILE 239 HG12 0.09 0.06 -0.07 -0.04 1.49 1.53 2j6iC1 ILE 239 HG13 0.13 -0.04 -0.11 -0.04 1.21 1.15 2j6iC1 ILE 239 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.77 2j6iC1 ILE 239 HD13 0.18 0.01 -0.16 -0.04 0.88 0.88 2j6iC1 ASN 240 H 0.02 0.29 0.20 -0.55 8.53 8.49 2j6iC1 ASN 240 HA 0.00 0.14 0.91 -0.75 4.76 5.06 2j6iC1 ASN 240 HB2 0.00 -0.15 0.17 -0.04 2.88 2.86 2j6iC1 ASN 240 HB3 0.01 0.26 -0.12 -0.04 2.79 2.90 2j6iC1 ASN 240 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 2j6iC1 ASN 240 HD22 0.01 0.09 0.03 -0.04 7.74 7.82 2j6iC1 LYS 241 H -0.01 0.16 0.15 -0.55 8.42 8.16 2j6iC1 LYS 241 HA -0.04 0.14 0.26 -0.75 4.32 3.93 2j6iC1 LYS 241 HB2 -0.02 0.11 -0.00 -0.04 1.87 1.91 2j6iC1 LYS 241 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 2j6iC1 LYS 241 HG2 -0.01 -0.08 0.16 -0.04 1.46 1.49 2j6iC1 LYS 241 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 2j6iC1 LYS 241 HD2 -0.01 0.07 -0.00 -0.04 1.69 1.70 2j6iC1 LYS 241 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 2j6iC1 LYS 241 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2j6iC1 LYS 241 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 2j6iC1 GLU 242 H -0.00 0.04 -0.13 -0.55 8.60 7.97 2j6iC1 GLU 242 HA -0.00 0.15 0.40 -0.75 4.29 4.09 2j6iC1 GLU 242 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2j6iC1 GLU 242 HB3 0.00 -0.06 0.08 -0.04 1.99 1.98 2j6iC1 GLU 242 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 2j6iC1 GLU 242 HG3 0.01 0.03 -0.30 -0.04 2.34 2.04 2j6iC1 LEU 243 H 0.02 0.02 -0.15 -0.55 8.37 7.72 2j6iC1 LEU 243 HA 0.06 0.07 0.41 -0.75 4.35 4.14 2j6iC1 LEU 243 HB2 0.05 0.01 0.13 -0.04 1.64 1.78 2j6iC1 LEU 243 HB3 0.08 -0.07 0.20 -0.04 1.64 1.81 2j6iC1 LEU 243 HG 0.35 0.05 -0.27 -0.04 1.64 1.72 2j6iC1 LEU 243 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 2j6iC1 LEU 243 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 2j6iC1 LEU 244 H -0.01 0.63 -0.13 -0.55 8.37 8.31 2j6iC1 LEU 244 HA -0.33 0.00 0.28 -0.75 4.35 3.54 2j6iC1 LEU 244 HB2 -0.11 0.03 0.01 -0.04 1.64 1.53 2j6iC1 LEU 244 HB3 -0.23 0.03 -0.09 -0.04 1.64 1.31 2j6iC1 LEU 244 HG -0.24 -0.10 -0.15 -0.04 1.64 1.11 2j6iC1 LEU 244 HD13 -0.14 -0.02 -0.45 -0.04 0.93 0.28 2j6iC1 LEU 244 HD23 -0.79 0.00 -0.12 -0.04 0.89 -0.06 2j6iC1 SER 245 H 0.00 0.36 -0.39 -0.55 8.46 7.89 2j6iC1 SER 245 HA -0.01 0.04 0.39 -0.75 4.49 4.16 2j6iC1 SER 245 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 2j6iC1 SER 245 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2j6iC1 LYS 246 H 0.12 0.49 -0.49 -0.55 8.42 7.98 2j6iC1 LYS 246 HA 0.03 0.11 0.76 -0.75 4.32 4.47 2j6iC1 LYS 246 HB2 0.07 0.04 0.09 -0.04 1.87 2.02 2j6iC1 LYS 246 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 2j6iC1 LYS 246 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.36 2j6iC1 LYS 246 HG3 0.03 0.19 -0.03 -0.04 1.46 1.61 2j6iC1 LYS 246 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 2j6iC1 LYS 246 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.53 2j6iC1 LYS 246 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2j6iC1 LYS 246 HE3 0.00 0.08 -0.07 -0.04 2.99 2.97 2j6iC1 PHE 247 H 0.40 0.24 -0.16 -0.55 8.34 8.27 2j6iC1 PHE 247 HA -0.04 0.02 0.32 -0.75 4.62 4.16 2j6iC1 PHE 247 HB2 -0.05 0.19 0.06 -0.04 3.15 3.31 2j6iC1 PHE 247 HB3 -0.06 0.18 0.01 -0.04 3.06 3.16 2j6iC1 PHE 247 HD2 -0.03 0.13 -0.08 -0.04 7.28 7.26 2j6iC1 PHE 247 HE2 -0.00 -0.09 -0.18 -0.04 7.38 7.07 2j6iC1 PHE 247 HZ 0.01 -0.12 -0.12 -0.04 7.32 7.04 2j6iC1 LYS 248 H -0.00 0.27 0.17 -0.55 8.42 8.31 2j6iC1 LYS 248 HA -0.01 0.01 0.60 -0.75 4.32 4.17 2j6iC1 LYS 248 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 2j6iC1 LYS 248 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.68 2j6iC1 LYS 248 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 2j6iC1 LYS 248 HG3 -0.04 0.07 -0.09 -0.04 1.46 1.36 2j6iC1 LYS 248 HD2 -0.03 -0.02 -0.50 -0.04 1.69 1.10 2j6iC1 LYS 248 HD3 -0.03 0.07 -0.62 -0.04 1.68 1.06 2j6iC1 LYS 248 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2j6iC1 LYS 248 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2j6iC1 LYS 249 H -0.03 0.05 0.16 -0.55 8.42 8.04 2j6iC1 LYS 249 HA -0.06 0.11 0.63 -0.75 4.32 4.24 2j6iC1 LYS 249 HB2 -0.04 -0.06 0.19 -0.04 1.87 1.91 2j6iC1 LYS 249 HB3 -0.07 -0.01 0.03 -0.04 1.79 1.70 2j6iC1 LYS 249 HG2 -0.05 -0.07 -0.00 -0.04 1.46 1.29 2j6iC1 LYS 249 HG3 -0.07 0.10 -0.09 -0.04 1.46 1.36 2j6iC1 LYS 249 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 2j6iC1 LYS 249 HD3 -0.04 0.07 0.02 -0.04 1.68 1.68 2j6iC1 LYS 249 HE2 -0.02 -0.02 0.06 -0.04 2.99 2.97 2j6iC1 LYS 249 HE3 -0.02 -0.09 0.03 -0.04 2.99 2.86 2j6iC1 GLY 250 H -0.15 0.47 0.20 -0.55 8.43 8.40 2j6iC1 GLY 250 HA2 -0.29 0.01 0.14 -0.51 4.01 3.35 2j6iC1 GLY 250 HA3 -0.31 0.03 0.52 -0.51 4.01 3.74 2j6iC1 ALA 251 H -0.14 0.53 0.01 -0.55 8.40 8.25 2j6iC1 ALA 251 HA -0.26 0.18 0.63 -0.75 4.34 4.14 2j6iC1 ALA 251 HB3 0.15 -0.01 0.07 -0.04 1.41 1.58 2j6iC1 TRP 252 H 0.29 0.64 0.46 -0.55 7.97 8.81 2j6iC1 TRP 252 HA -0.01 0.22 1.15 -0.75 4.62 5.22 2j6iC1 TRP 252 HB2 -0.04 -0.04 0.18 -0.04 3.23 3.28 2j6iC1 TRP 252 HB3 -0.05 -0.08 -0.03 -0.04 3.23 3.03 2j6iC1 TRP 252 HD1 -0.02 -0.12 -0.18 -0.04 7.22 6.86 2j6iC1 TRP 252 HE1 0.03 0.16 -0.18 -0.04 10.20 10.17 2j6iC1 TRP 252 HE3 -0.08 0.08 0.01 -0.04 7.59 7.56 2j6iC1 TRP 252 HZ2 -0.10 0.12 0.01 -0.04 7.44 7.43 2j6iC1 TRP 252 HZ3 -0.19 -0.07 -0.01 -0.04 7.13 6.83 2j6iC1 TRP 252 HH2 -0.82 -0.01 -0.02 -0.04 7.19 6.30 2j6iC1 LEU 253 H 0.14 0.58 0.29 -0.55 8.37 8.84 2j6iC1 LEU 253 HA 0.14 0.28 1.06 -0.75 4.35 5.09 2j6iC1 LEU 253 HB2 0.17 0.06 -0.12 -0.04 1.64 1.71 2j6iC1 LEU 253 HB3 0.21 0.01 0.15 -0.04 1.64 1.98 2j6iC1 LEU 253 HG 0.16 -0.08 -0.26 -0.04 1.64 1.42 2j6iC1 LEU 253 HD13 0.26 0.02 -0.06 -0.04 0.93 1.11 2j6iC1 LEU 253 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 2j6iC1 VAL 254 H -0.02 0.67 0.46 -0.55 8.24 8.80 2j6iC1 VAL 254 HA -0.38 0.31 1.01 -0.75 4.13 4.31 2j6iC1 VAL 254 HB -0.08 -0.03 0.14 -0.04 2.12 2.11 2j6iC1 VAL 254 HG13 -0.11 -0.03 -0.13 -0.04 0.97 0.67 2j6iC1 VAL 254 HG23 -0.11 0.02 -0.28 -0.04 0.95 0.53 2j6iC1 ASN 255 H -0.38 0.69 0.33 -0.55 8.53 8.63 2j6iC1 ASN 255 HA -0.03 0.07 0.92 -0.75 4.76 4.96 2j6iC1 ASN 255 HB2 0.03 0.08 -0.07 -0.04 2.88 2.88 2j6iC1 ASN 255 HB3 -0.03 0.10 0.09 -0.04 2.79 2.91 2j6iC1 ASN 255 HD21 0.16 0.32 -0.05 -0.04 7.03 7.42 2j6iC1 ASN 255 HD22 0.25 0.06 -0.06 -0.04 7.74 7.96 2j6iC1 THR 256 H -0.00 0.33 0.13 -0.55 8.28 8.19 2j6iC1 THR 256 HA 0.02 0.05 0.86 -0.75 4.39 4.56 2j6iC1 THR 256 HB 0.03 -0.03 0.18 -0.04 4.32 4.46 2j6iC1 THR 256 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.16 2j6iC1 ALA 257 H 0.03 0.08 -0.07 -0.55 8.40 7.89 2j6iC1 ALA 257 HA 0.03 0.08 0.44 -0.75 4.34 4.14 2j6iC1 ALA 257 HB3 0.03 0.11 0.06 -0.04 1.41 1.57 2j6iC1 ARG 258 H 0.04 0.23 0.08 -0.55 8.46 8.25 2j6iC1 ARG 258 HA 0.01 0.20 0.36 -0.75 4.34 4.16 2j6iC1 ARG 258 HB2 -0.01 -0.04 -0.03 -0.04 1.90 1.78 2j6iC1 ARG 258 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 2j6iC1 ARG 258 HG2 0.00 -0.00 -0.55 -0.04 1.67 1.08 2j6iC1 ARG 258 HG3 -0.01 -0.12 -0.01 -0.04 1.67 1.49 2j6iC1 ARG 258 HD2 -0.02 0.31 0.27 -0.04 3.22 3.74 2j6iC1 ARG 258 HD3 0.00 -0.06 0.05 -0.04 3.22 3.17 2j6iC1 GLY 259 H 0.10 0.25 -0.06 -0.55 8.43 8.17 2j6iC1 GLY 259 HA2 0.28 0.20 0.02 -0.51 4.01 4.00 2j6iC1 GLY 259 HA3 0.22 0.05 -0.24 -0.51 4.01 3.53 2j6iC1 ALA 260 H -0.01 0.04 -0.21 -0.55 8.40 7.67 2j6iC1 ALA 260 HA -0.10 0.25 0.37 -0.75 4.34 4.11 2j6iC1 ALA 260 HB3 -0.51 0.00 0.04 -0.04 1.41 0.90 2j6iC1 ILE 261 H 0.03 0.24 -0.59 -0.55 8.25 7.38 2j6iC1 ILE 261 HA -0.00 0.18 0.69 -0.75 4.18 4.29 2j6iC1 ILE 261 HB 0.07 0.12 0.06 -0.04 1.89 2.10 2j6iC1 ILE 261 HG12 -0.04 0.02 -0.14 -0.04 1.49 1.29 2j6iC1 ILE 261 HG13 -0.02 -0.15 -0.12 -0.04 1.21 0.88 2j6iC1 ILE 261 HG23 0.05 0.02 0.01 -0.04 0.93 0.96 2j6iC1 ILE 261 HD13 -0.00 -0.07 -0.15 -0.04 0.88 0.61 2j6iC1 CYS 262 H 0.17 0.44 -0.14 -0.55 8.50 8.41 2j6iC1 CYS 262 HA 0.12 0.12 0.83 -0.75 4.58 4.89 2j6iC1 CYS 262 HB2 0.59 0.10 0.03 -0.04 2.97 3.66 2j6iC1 CYS 262 HB3 0.37 0.04 -0.11 -0.04 2.97 3.22 2j6iC1 VAL 263 H 0.07 0.73 0.15 -0.55 8.24 8.65 2j6iC1 VAL 263 HA 0.03 0.12 0.78 -0.75 4.13 4.31 2j6iC1 VAL 263 HB 0.02 -0.03 0.26 -0.04 2.12 2.33 2j6iC1 VAL 263 HG13 0.00 -0.05 0.01 -0.04 0.97 0.89 2j6iC1 VAL 263 HG23 0.02 0.04 -0.05 -0.04 0.95 0.91 2j6iC1 ALA 264 H -0.06 0.24 0.05 -0.55 8.40 8.08 2j6iC1 ALA 264 HA 0.21 0.09 0.14 -0.75 4.34 4.03 2j6iC1 ALA 264 HB3 -0.69 0.03 0.12 -0.04 1.41 0.83 2j6iC1 GLU 265 H -0.06 0.10 -0.07 -0.55 8.60 8.04 2j6iC1 GLU 265 HA 0.02 0.11 0.43 -0.75 4.29 4.10 2j6iC1 GLU 265 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 2j6iC1 GLU 265 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 2j6iC1 GLU 265 HG2 -0.10 -0.07 0.06 -0.04 2.34 2.20 2j6iC1 GLU 265 HG3 -0.05 0.06 0.04 -0.04 2.34 2.34 2j6iC1 ASP 266 H 0.02 0.14 -0.29 -0.55 8.40 7.73 2j6iC1 ASP 266 HA -0.02 0.08 0.42 -0.75 4.63 4.36 2j6iC1 ASP 266 HB2 0.00 0.22 0.12 -0.04 2.71 3.02 2j6iC1 ASP 266 HB3 -0.03 0.00 -0.14 -0.04 2.70 2.49 2j6iC1 VAL 267 H 0.08 0.41 -0.15 -0.55 8.24 8.03 2j6iC1 VAL 267 HA -0.18 0.06 0.40 -0.75 4.13 3.65 2j6iC1 VAL 267 HB 0.17 0.08 0.09 -0.04 2.12 2.42 2j6iC1 VAL 267 HG13 -1.25 0.01 -0.16 -0.04 0.97 -0.47 2j6iC1 VAL 267 HG23 -0.17 0.01 -0.05 -0.04 0.95 0.70 2j6iC1 ALA 268 H 0.17 0.45 -0.08 -0.55 8.40 8.40 2j6iC1 ALA 268 HA 0.00 0.07 0.34 -0.75 4.34 4.00 2j6iC1 ALA 268 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 2j6iC1 ALA 269 H 0.00 0.57 -0.13 -0.55 8.40 8.30 2j6iC1 ALA 269 HA -0.02 0.03 0.42 -0.75 4.34 4.02 2j6iC1 ALA 269 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 2j6iC1 ALA 270 H -0.08 0.51 -0.27 -0.55 8.40 8.02 2j6iC1 ALA 270 HA -0.09 -0.01 0.43 -0.75 4.34 3.91 2j6iC1 ALA 270 HB3 -0.17 0.02 0.02 -0.04 1.41 1.24 2j6iC1 LEU 271 H -0.10 0.57 -0.11 -0.55 8.37 8.19 2j6iC1 LEU 271 HA -0.09 0.18 0.56 -0.75 4.35 4.24 2j6iC1 LEU 271 HB2 -0.10 -0.06 -0.04 -0.04 1.64 1.40 2j6iC1 LEU 271 HB3 -0.05 0.07 0.01 -0.04 1.64 1.62 2j6iC1 LEU 271 HG -0.02 0.03 -0.58 -0.04 1.64 1.02 2j6iC1 LEU 271 HD13 -0.02 0.05 -0.27 -0.04 0.93 0.65 2j6iC1 LEU 271 HD23 0.00 -0.03 -0.34 -0.04 0.89 0.48 2j6iC1 GLU 272 H -0.04 0.49 -0.08 -0.55 8.60 8.41 2j6iC1 GLU 272 HA -0.04 0.12 0.60 -0.75 4.29 4.21 2j6iC1 GLU 272 HB2 -0.03 0.00 0.17 -0.04 2.09 2.20 2j6iC1 GLU 272 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 2j6iC1 GLU 272 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 2j6iC1 GLU 272 HG3 -0.01 0.06 0.08 -0.04 2.34 2.44 2j6iC1 SER 273 H -0.06 0.46 -0.13 -0.55 8.46 8.18 2j6iC1 SER 273 HA -0.05 0.06 0.46 -0.75 4.49 4.20 2j6iC1 SER 273 HB2 -0.05 -0.05 0.13 -0.04 3.95 3.94 2j6iC1 SER 273 HB3 -0.05 0.05 0.14 -0.04 3.93 4.03 2j6iC1 GLY 274 H -0.09 0.35 -0.49 -0.55 8.43 7.65 2j6iC1 GLY 274 HA2 -0.12 0.12 0.29 -0.51 4.01 3.79 2j6iC1 GLY 274 HA3 -0.11 0.09 0.68 -0.51 4.01 4.17 2j6iC1 GLN 275 H -0.09 0.05 -0.22 -0.55 8.47 7.67 2j6iC1 GLN 275 HA -0.09 0.02 0.46 -0.75 4.36 4.00 2j6iC1 GLN 275 HB2 -0.08 -0.04 0.06 -0.04 2.15 2.05 2j6iC1 GLN 275 HB3 -0.12 -0.07 0.13 -0.04 2.02 1.92 2j6iC1 GLN 275 HG2 -0.13 -0.15 -0.22 -0.04 2.40 1.86 2j6iC1 GLN 275 HG3 -0.17 -0.03 -0.25 -0.04 2.39 1.90 2j6iC1 GLN 275 HE21 0.02 0.19 -0.51 -0.04 6.97 6.64 2j6iC1 GLN 275 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.54 2j6iC1 LEU 276 H -0.13 0.54 -0.19 -0.55 8.37 8.04 2j6iC1 LEU 276 HA -0.17 0.28 0.85 -0.75 4.35 4.57 2j6iC1 LEU 276 HB2 -0.12 -0.07 -0.26 -0.04 1.64 1.14 2j6iC1 LEU 276 HB3 -0.09 0.03 -0.12 -0.04 1.64 1.42 2j6iC1 LEU 276 HG -0.24 -0.10 -0.29 -0.04 1.64 0.96 2j6iC1 LEU 276 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2j6iC1 LEU 276 HD23 -0.25 0.05 -0.15 -0.04 0.89 0.51 2j6iC1 ARG 277 H -0.39 0.71 -0.05 -0.55 8.46 8.18 2j6iC1 ARG 277 HA -0.19 0.07 0.75 -0.75 4.34 4.21 2j6iC1 ARG 277 HB2 -0.66 0.14 0.11 -0.04 1.90 1.45 2j6iC1 ARG 277 HB3 -1.24 -0.00 -0.06 -0.04 1.80 0.46 2j6iC1 ARG 277 HG2 0.08 -0.06 0.05 -0.04 1.67 1.70 2j6iC1 ARG 277 HG3 -0.09 -0.09 0.15 -0.04 1.67 1.60 2j6iC1 ARG 277 HD2 -0.23 0.03 0.02 -0.04 3.22 2.99 2j6iC1 ARG 277 HD3 0.25 -0.01 0.06 -0.04 3.22 3.48 2j6iC1 GLY 278 H -0.08 0.32 0.12 -0.55 8.43 8.25 2j6iC1 GLY 278 HA2 0.11 0.23 0.73 -0.51 4.01 4.57 2j6iC1 GLY 278 HA3 0.33 -0.03 0.29 -0.51 4.01 4.08 2j6iC1 TYR 279 H 0.09 0.84 0.35 -0.55 8.29 9.03 2j6iC1 TYR 279 HA -0.09 0.28 0.86 -0.75 4.56 4.86 2j6iC1 TYR 279 HB2 -0.23 0.02 -0.04 -0.04 3.06 2.77 2j6iC1 TYR 279 HB3 -0.29 0.03 0.09 -0.04 2.98 2.78 2j6iC1 TYR 279 HD2 -0.47 0.01 -0.11 -0.04 7.15 6.55 2j6iC1 TYR 279 HE2 -0.86 -0.05 -0.14 -0.04 6.85 5.75 2j6iC1 GLY 280 H -0.73 0.58 0.39 -0.55 8.43 8.12 2j6iC1 GLY 280 HA2 -0.26 0.07 0.26 -0.51 4.01 3.57 2j6iC1 GLY 280 HA3 -0.20 0.07 0.36 -0.51 4.01 3.74 2j6iC1 GLY 281 H -0.08 0.54 0.16 -0.55 8.43 8.50 2j6iC1 GLY 281 HA2 0.02 -0.01 0.28 -0.51 4.01 3.79 2j6iC1 GLY 281 HA3 -0.18 0.21 0.79 -0.51 4.01 4.31 2j6iC1 ASP 282 H 0.04 0.11 0.26 -0.55 8.40 8.26 2j6iC1 ASP 282 HA 0.33 0.49 0.98 -0.75 4.63 5.68 2j6iC1 ASP 282 HB2 0.28 0.26 0.14 -0.04 2.71 3.34 2j6iC1 ASP 282 HB3 0.05 0.03 -0.10 -0.04 2.70 2.65 2j6iC1 VAL 283 H 0.01 0.27 0.09 -0.55 8.24 8.06 2j6iC1 VAL 283 HA 0.20 0.19 0.94 -0.75 4.13 4.71 2j6iC1 VAL 283 HB 0.05 -0.15 -0.20 -0.04 2.12 1.78 2j6iC1 VAL 283 HG13 -0.10 0.05 -0.35 -0.04 0.97 0.53 2j6iC1 VAL 283 HG23 0.08 0.04 -0.47 -0.04 0.95 0.56 2j6iC1 TRP 284 H 0.36 0.23 0.17 -0.55 7.97 8.18 2j6iC1 TRP 284 HA 0.14 0.20 0.83 -0.75 4.62 5.04 2j6iC1 TRP 284 HB2 -0.01 -0.06 -0.07 -0.04 3.23 3.05 2j6iC1 TRP 284 HB3 -0.26 0.14 -0.06 -0.04 3.23 3.01 2j6iC1 TRP 284 HD1 0.13 -0.03 -0.33 -0.04 7.22 6.95 2j6iC1 TRP 284 HE1 0.18 0.57 -0.04 -0.04 10.20 10.86 2j6iC1 TRP 284 HE3 -1.29 -0.01 -0.07 -0.04 7.59 6.18 2j6iC1 TRP 284 HZ2 0.16 0.04 -0.28 -0.04 7.44 7.32 2j6iC1 TRP 284 HZ3 0.00 -0.12 -0.19 -0.04 7.13 6.78 2j6iC1 TRP 284 HH2 0.19 0.12 -0.37 -0.04 7.19 7.10 2j6iC1 PHE 285 H 0.12 0.30 0.08 -0.55 8.34 8.28 2j6iC1 PHE 285 HA 0.09 0.02 0.39 -0.75 4.62 4.36 2j6iC1 PHE 285 HB2 0.04 -0.17 -0.09 -0.04 3.15 2.88 2j6iC1 PHE 285 HB3 -0.03 0.06 -0.07 -0.04 3.06 2.98 2j6iC1 PHE 285 HD2 -0.00 -0.00 0.00 -0.04 7.28 7.23 2j6iC1 PHE 285 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.34 2j6iC1 PHE 285 HZ -0.01 0.03 -0.01 -0.04 7.32 7.28 2j6iC1 PRO 286 HA -0.44 0.03 0.31 -0.51 4.44 3.83 2j6iC1 PRO 286 HB2 -0.15 0.16 -0.07 -0.04 2.28 2.18 2j6iC1 PRO 286 HB3 -0.40 0.02 0.09 -0.04 2.02 1.68 2j6iC1 PRO 286 HG2 -0.12 0.07 0.06 -0.04 2.03 2.00 2j6iC1 PRO 286 HG3 -0.27 0.04 0.08 -0.04 2.03 1.84 2j6iC1 PRO 286 HD2 -0.07 0.10 0.47 -0.04 3.68 4.14 2j6iC1 PRO 286 HD3 -0.48 0.07 0.11 -0.04 3.65 3.31 2j6iC1 GLN 287 H 0.03 0.24 0.07 -0.55 8.47 8.26 2j6iC1 GLN 287 HA 0.01 -0.02 0.39 -0.75 4.36 3.99 2j6iC1 GLN 287 HB2 0.21 0.24 -0.21 -0.04 2.15 2.34 2j6iC1 GLN 287 HB3 0.14 -0.01 0.09 -0.04 2.02 2.20 2j6iC1 GLN 287 HG2 0.14 0.09 -0.10 -0.04 2.40 2.49 2j6iC1 GLN 287 HG3 0.11 -0.07 0.08 -0.04 2.39 2.48 2j6iC1 GLN 287 HE21 -0.31 -0.06 0.07 -0.04 6.97 6.64 2j6iC1 GLN 287 HE22 0.07 0.08 0.04 -0.04 7.69 7.83 2j6iC1 PRO 288 HA -0.08 -0.01 0.35 -0.51 4.44 4.19 2j6iC1 PRO 288 HB2 -0.09 0.11 -0.16 -0.04 2.28 2.11 2j6iC1 PRO 288 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2j6iC1 PRO 288 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 2j6iC1 PRO 288 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 2j6iC1 PRO 288 HD2 0.04 0.13 0.38 -0.04 3.68 4.19 2j6iC1 PRO 288 HD3 0.07 0.11 0.21 -0.04 3.65 4.00 2j6iC1 ALA 289 H -0.49 0.07 0.09 -0.55 8.40 7.52 2j6iC1 ALA 289 HA -0.15 0.23 0.38 -0.75 4.34 4.05 2j6iC1 ALA 289 HB3 -0.99 -0.00 0.03 -0.04 1.41 0.41 2j6iC1 PRO 290 HA -0.06 0.11 0.57 -0.51 4.44 4.56 2j6iC1 PRO 290 HB2 -0.00 -0.12 -0.03 -0.04 2.28 2.09 2j6iC1 PRO 290 HB3 -0.03 0.04 0.11 -0.04 2.02 2.11 2j6iC1 PRO 290 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 2j6iC1 PRO 290 HG3 -0.05 0.08 0.05 -0.04 2.03 2.08 2j6iC1 PRO 290 HD2 0.10 0.04 0.17 -0.04 3.68 3.94 2j6iC1 PRO 290 HD3 -0.04 0.29 0.14 -0.04 3.65 4.00 2j6iC1 LYS 291 H -0.03 0.14 0.14 -0.55 8.42 8.12 2j6iC1 LYS 291 HA -0.02 0.14 0.34 -0.75 4.32 4.03 2j6iC1 LYS 291 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 2j6iC1 LYS 291 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2j6iC1 LYS 291 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 2j6iC1 LYS 291 HG3 -0.03 -0.05 0.10 -0.04 1.46 1.44 2j6iC1 LYS 291 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 2j6iC1 LYS 291 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2j6iC1 LYS 291 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2j6iC1 LYS 291 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2j6iC1 ASP 292 H 0.01 -0.02 -0.35 -0.55 8.40 7.49 2j6iC1 ASP 292 HA 0.04 0.26 0.69 -0.75 4.63 4.88 2j6iC1 ASP 292 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 2j6iC1 ASP 292 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.64 2j6iC1 HIS 293 H 0.13 0.42 -0.45 -0.55 8.41 7.96 2j6iC1 HIS 293 HA -0.01 0.05 0.43 -0.75 4.63 4.34 2j6iC1 HIS 293 HB2 0.02 0.07 0.07 -0.04 3.26 3.38 2j6iC1 HIS 293 HB3 0.23 -0.00 -0.00 -0.04 3.20 3.38 2j6iC1 HIS 293 HD2 -0.03 0.05 -0.05 -0.04 6.97 6.90 2j6iC1 HIS 293 HE1 -2.05 -0.01 0.02 -0.04 7.75 5.67 2j6iC1 PRO 294 HA 0.12 0.15 0.28 -0.51 4.44 4.48 2j6iC1 PRO 294 HB2 0.12 0.03 -0.05 -0.04 2.28 2.33 2j6iC1 PRO 294 HB3 -0.01 0.07 0.09 -0.04 2.02 2.14 2j6iC1 PRO 294 HG2 -0.40 -0.02 -0.03 -0.04 2.03 1.54 2j6iC1 PRO 294 HG3 -0.24 -0.02 0.00 -0.04 2.03 1.73 2j6iC1 PRO 294 HD2 -1.11 0.05 0.23 -0.04 3.68 2.80 2j6iC1 PRO 294 HD3 -0.27 0.21 0.23 -0.04 3.65 3.77 2j6iC1 TRP 295 H 0.83 0.05 -0.36 -0.55 7.97 7.95 2j6iC1 TRP 295 HA 0.09 0.13 0.47 -0.75 4.62 4.57 2j6iC1 TRP 295 HB2 -0.03 -0.03 -0.04 -0.04 3.23 3.09 2j6iC1 TRP 295 HB3 -0.27 0.06 0.00 -0.04 3.23 2.98 2j6iC1 TRP 295 HD1 -0.02 0.02 -0.26 -0.04 7.22 6.92 2j6iC1 TRP 295 HE1 -0.18 0.29 0.15 -0.04 10.20 10.41 2j6iC1 TRP 295 HE3 -1.11 0.04 -0.05 -0.04 7.59 6.43 2j6iC1 TRP 295 HZ2 -0.19 -0.05 -0.16 -0.04 7.44 7.00 2j6iC1 TRP 295 HZ3 -0.22 0.25 0.12 -0.04 7.13 7.24 2j6iC1 TRP 295 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 2j6iC1 ARG 296 H 0.53 0.40 -0.36 -0.55 8.46 8.48 2j6iC1 ARG 296 HA 0.46 0.06 0.43 -0.75 4.34 4.54 2j6iC1 ARG 296 HB2 0.22 0.12 0.05 -0.04 1.90 2.25 2j6iC1 ARG 296 HB3 0.18 -0.01 -0.02 -0.04 1.80 1.91 2j6iC1 ARG 296 HG2 0.18 -0.06 -0.08 -0.04 1.67 1.67 2j6iC1 ARG 296 HG3 0.35 -0.11 -0.07 -0.04 1.67 1.80 2j6iC1 ARG 296 HD2 0.08 0.21 -0.03 -0.04 3.22 3.45 2j6iC1 ARG 296 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.18 2j6iC1 ASP 297 H 0.22 0.10 -0.16 -0.55 8.40 8.01 2j6iC1 ASP 297 HA 0.12 0.21 0.54 -0.75 4.63 4.75 2j6iC1 ASP 297 HB2 0.10 -0.02 -0.01 -0.04 2.71 2.74 2j6iC1 ASP 297 HB3 0.08 -0.00 0.04 -0.04 2.70 2.78 2j6iC1 MET 298 H 0.19 0.13 -0.23 -0.55 8.47 8.00 2j6iC1 MET 298 HA 0.08 -0.01 0.34 -0.75 4.52 4.17 2j6iC1 MET 298 HB2 0.06 0.03 0.02 -0.04 2.15 2.21 2j6iC1 MET 298 HB3 0.15 0.03 0.10 -0.04 2.03 2.27 2j6iC1 MET 298 HG2 0.17 0.06 0.02 -0.04 2.63 2.84 2j6iC1 MET 298 HG3 0.05 0.05 -0.19 -0.04 2.56 2.43 2j6iC1 MET 298 HE3 -0.55 0.02 -0.04 -0.04 2.10 1.48 2j6iC1 ARG 299 H 0.04 0.19 0.22 -0.55 8.46 8.35 2j6iC1 ARG 299 HA 0.05 0.19 0.54 -0.75 4.34 4.36 2j6iC1 ARG 299 HB2 0.04 -0.01 0.01 -0.04 1.90 1.90 2j6iC1 ARG 299 HB3 0.05 -0.16 -0.07 -0.04 1.80 1.58 2j6iC1 ARG 299 HG2 0.06 0.15 -0.57 -0.04 1.67 1.28 2j6iC1 ARG 299 HG3 0.05 -0.07 -0.09 -0.04 1.67 1.53 2j6iC1 ARG 299 HD2 0.06 0.06 -0.31 -0.04 3.22 2.99 2j6iC1 ARG 299 HD3 0.07 0.17 -0.07 -0.04 3.22 3.35 2j6iC1 ASN 300 H 0.03 0.70 0.19 -0.55 8.53 8.91 2j6iC1 ASN 300 HA -0.04 0.36 0.66 -0.75 4.76 4.99 2j6iC1 ASN 300 HB2 -0.08 -0.03 0.25 -0.04 2.88 2.98 2j6iC1 ASN 300 HB3 -0.02 0.15 0.09 -0.04 2.79 2.96 2j6iC1 ASN 300 HD21 0.15 -0.12 -0.07 -0.04 7.03 6.95 2j6iC1 ASN 300 HD22 0.06 0.64 0.14 -0.04 7.74 8.55 2j6iC1 LYS 301 H -0.16 0.26 0.17 -0.55 8.42 8.15 2j6iC1 LYS 301 HA -0.06 0.10 0.34 -0.75 4.32 3.95 2j6iC1 LYS 301 HB2 -0.17 -0.02 0.10 -0.04 1.87 1.74 2j6iC1 LYS 301 HB3 -0.16 0.11 0.15 -0.04 1.79 1.85 2j6iC1 LYS 301 HG2 -0.38 0.01 0.13 -0.04 1.46 1.18 2j6iC1 LYS 301 HG3 -0.99 -0.01 -0.11 -0.04 1.46 0.31 2j6iC1 LYS 301 HD2 -0.31 -0.04 -0.00 -0.04 1.69 1.30 2j6iC1 LYS 301 HD3 -0.25 0.05 0.02 -0.04 1.68 1.46 2j6iC1 LYS 301 HE2 -1.50 -0.02 -0.03 -0.04 2.99 1.39 2j6iC1 LYS 301 HE3 -0.27 -0.02 0.00 -0.04 2.99 2.66 2j6iC1 TYR 302 H -0.02 0.01 -0.44 -0.55 8.29 7.29 2j6iC1 TYR 302 HA 0.01 0.22 0.82 -0.75 4.56 4.86 2j6iC1 TYR 302 HB2 0.03 -0.06 0.01 -0.04 3.06 3.00 2j6iC1 TYR 302 HB3 0.02 0.05 0.13 -0.04 2.98 3.14 2j6iC1 TYR 302 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 2j6iC1 TYR 302 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 2j6iC1 GLY 303 H 0.07 0.52 -0.24 -0.55 8.43 8.24 2j6iC1 GLY 303 HA2 0.06 0.07 0.28 -0.51 4.01 3.90 2j6iC1 GLY 303 HA3 0.07 0.08 0.55 -0.51 4.01 4.20 2j6iC1 ALA 304 H 0.10 -0.04 -0.16 -0.55 8.40 7.75 2j6iC1 ALA 304 HA 0.07 0.24 0.83 -0.75 4.34 4.72 2j6iC1 ALA 304 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 2j6iC1 GLY 305 H 0.11 0.16 0.20 -0.55 8.43 8.36 2j6iC1 GLY 305 HA2 0.15 0.07 0.48 -0.51 4.01 4.21 2j6iC1 GLY 305 HA3 0.09 0.22 0.56 -0.51 4.01 4.37 2j6iC1 ASN 306 H 0.08 0.07 -0.21 -0.55 8.53 7.92 2j6iC1 ASN 306 HA 0.06 0.25 1.07 -0.75 4.76 5.38 2j6iC1 ASN 306 HB2 0.08 0.24 -0.06 -0.04 2.88 3.10 2j6iC1 ASN 306 HB3 0.09 -0.04 0.11 -0.04 2.79 2.91 2j6iC1 ASN 306 HD21 0.19 0.37 0.07 -0.04 7.03 7.62 2j6iC1 ASN 306 HD22 0.12 0.37 -0.05 -0.04 7.74 8.13 2j6iC1 ALA 307 H 0.01 0.64 0.28 -0.55 8.40 8.79 2j6iC1 ALA 307 HA 0.08 0.26 0.88 -0.75 4.34 4.81 2j6iC1 ALA 307 HB3 0.01 -0.02 0.07 -0.04 1.41 1.42 2j6iC1 MET 308 H 0.10 0.18 -0.09 -0.55 8.47 8.12 2j6iC1 MET 308 HA 0.07 0.11 0.63 -0.75 4.52 4.57 2j6iC1 MET 308 HB2 0.30 0.08 0.03 -0.04 2.15 2.52 2j6iC1 MET 308 HB3 0.43 -0.01 -0.05 -0.04 2.03 2.36 2j6iC1 MET 308 HG2 0.04 0.02 0.04 -0.04 2.63 2.70 2j6iC1 MET 308 HG3 0.01 0.07 -0.05 -0.04 2.56 2.55 2j6iC1 MET 308 HE3 -0.74 0.02 -0.15 -0.04 2.10 1.19 2j6iC1 THR 309 H 0.35 0.54 0.43 -0.55 8.28 9.05 2j6iC1 THR 309 HA 0.32 0.19 0.67 -0.75 4.39 4.81 2j6iC1 THR 309 HB 0.46 -0.03 0.14 -0.04 4.32 4.85 2j6iC1 THR 309 HG23 0.33 0.02 -0.15 -0.04 1.22 1.38 2j6iC1 PRO 310 HA 0.21 0.08 0.59 -0.51 4.44 4.82 2j6iC1 PRO 310 HB2 0.11 0.02 -0.10 -0.04 2.28 2.28 2j6iC1 PRO 310 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 2j6iC1 PRO 310 HG2 -0.03 0.04 0.03 -0.04 2.03 2.02 2j6iC1 PRO 310 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 2j6iC1 PRO 310 HD2 0.11 0.06 0.15 -0.04 3.68 3.96 2j6iC1 PRO 310 HD3 0.15 0.20 0.15 -0.04 3.65 4.10 2j6iC1 HIS 311 H 0.32 0.09 0.15 -0.55 8.41 8.43 2j6iC1 HIS 311 HA 0.30 0.19 0.58 -0.75 4.63 4.95 2j6iC1 HIS 311 HB2 0.32 0.06 0.26 -0.04 3.26 3.87 2j6iC1 HIS 311 HB3 0.25 -0.02 0.27 -0.04 3.20 3.66 2j6iC1 HIS 311 HD2 -0.01 0.09 0.03 -0.04 6.97 7.03 2j6iC1 HIS 311 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 2j6iC1 TYR 312 H 0.17 0.04 0.31 -0.55 8.29 8.26 2j6iC1 TYR 312 HA -0.13 0.16 0.70 -0.75 4.56 4.54 2j6iC1 TYR 312 HB2 -0.08 -0.00 0.01 -0.04 3.06 2.95 2j6iC1 TYR 312 HB3 0.02 0.05 -0.46 -0.04 2.98 2.54 2j6iC1 TYR 312 HD2 0.03 0.14 -0.13 -0.04 7.15 7.15 2j6iC1 TYR 312 HE2 0.14 0.02 -0.05 -0.04 6.85 6.92 2j6iC1 SER 313 H -0.34 0.07 0.17 -0.55 8.46 7.81 2j6iC1 SER 313 HA -0.75 0.13 0.32 -0.75 4.49 3.44 2j6iC1 SER 313 HB2 -0.31 0.09 0.02 -0.04 3.95 3.71 2j6iC1 SER 313 HB3 -1.22 0.06 0.14 -0.04 3.93 2.87 2j6iC1 GLY 314 H 0.17 0.12 -0.24 -0.55 8.43 7.93 2j6iC1 GLY 314 HA2 0.10 0.08 0.60 -0.51 4.01 4.28 2j6iC1 GLY 314 HA3 0.36 0.01 0.32 -0.51 4.01 4.19 2j6iC1 THR 315 H -0.20 0.62 -0.52 -0.55 8.28 7.63 2j6iC1 THR 315 HA -0.16 0.17 0.81 -0.75 4.39 4.46 2j6iC1 THR 315 HB -1.97 -0.05 -0.16 -0.04 4.32 2.09 2j6iC1 THR 315 HG23 -0.44 0.00 0.05 -0.04 1.22 0.79 2j6iC1 THR 316 H -0.08 0.17 -0.06 -0.55 8.28 7.77 2j6iC1 THR 316 HA 0.02 0.16 0.59 -0.75 4.39 4.42 2j6iC1 THR 316 HB 0.00 -0.03 0.15 -0.04 4.32 4.41 2j6iC1 THR 316 HG23 0.00 0.10 0.12 -0.04 1.22 1.41 2j6iC1 LEU 317 H -0.01 0.21 0.14 -0.55 8.37 8.17 2j6iC1 LEU 317 HA -0.02 0.13 0.31 -0.75 4.35 4.02 2j6iC1 LEU 317 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2j6iC1 LEU 317 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 2j6iC1 LEU 317 HG -0.01 -0.01 0.07 -0.04 1.64 1.65 2j6iC1 LEU 317 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2j6iC1 LEU 317 HD23 -0.04 -0.00 -0.25 -0.04 0.89 0.55 2j6iC1 ASP 318 H -0.03 0.07 -0.19 -0.55 8.40 7.70 2j6iC1 ASP 318 HA -0.03 0.14 0.54 -0.75 4.63 4.52 2j6iC1 ASP 318 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.65 2j6iC1 ASP 318 HB3 -0.04 0.07 0.02 -0.04 2.70 2.71 2j6iC1 ALA 319 H -0.13 0.05 -0.23 -0.55 8.40 7.55 2j6iC1 ALA 319 HA -0.31 0.13 0.52 -0.75 4.34 3.92 2j6iC1 ALA 319 HB3 -0.33 0.01 0.03 -0.04 1.41 1.08 2j6iC1 GLN 320 H -0.19 0.56 -0.21 -0.55 8.47 8.08 2j6iC1 GLN 320 HA -0.15 0.02 0.35 -0.75 4.36 3.82 2j6iC1 GLN 320 HB2 0.03 0.14 0.14 -0.04 2.15 2.42 2j6iC1 GLN 320 HB3 0.13 -0.17 0.08 -0.04 2.02 2.02 2j6iC1 GLN 320 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 2j6iC1 GLN 320 HG3 -0.08 0.24 -0.14 -0.04 2.39 2.37 2j6iC1 GLN 320 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.82 2j6iC1 GLN 320 HE22 -0.07 0.61 0.07 -0.04 7.69 8.26 2j6iC1 THR 321 H -0.01 0.49 -0.19 -0.55 8.28 8.03 2j6iC1 THR 321 HA -0.06 0.02 0.53 -0.75 4.39 4.13 2j6iC1 THR 321 HB -0.01 0.13 0.20 -0.04 4.32 4.59 2j6iC1 THR 321 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 2j6iC1 ARG 322 H -0.13 0.46 -0.10 -0.55 8.46 8.13 2j6iC1 ARG 322 HA -0.04 0.02 0.49 -0.75 4.34 4.06 2j6iC1 ARG 322 HB2 -0.19 0.20 0.25 -0.04 1.90 2.12 2j6iC1 ARG 322 HB3 -0.00 -0.09 0.04 -0.04 1.80 1.71 2j6iC1 ARG 322 HG2 -0.04 -0.03 0.06 -0.04 1.67 1.62 2j6iC1 ARG 322 HG3 -0.08 0.18 0.12 -0.04 1.67 1.86 2j6iC1 ARG 322 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.15 2j6iC1 ARG 322 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2j6iC1 TYR 323 H -0.17 0.59 -0.09 -0.55 8.29 8.07 2j6iC1 TYR 323 HA 0.01 -0.03 0.43 -0.75 4.56 4.22 2j6iC1 TYR 323 HB2 0.02 0.11 0.07 -0.04 3.06 3.23 2j6iC1 TYR 323 HB3 0.03 -0.06 -0.23 -0.04 2.98 2.68 2j6iC1 TYR 323 HD2 0.04 -0.04 -0.06 -0.04 7.15 7.04 2j6iC1 TYR 323 HE2 0.08 -0.06 -0.09 -0.04 6.85 6.74 2j6iC1 ALA 324 H 0.03 0.60 -0.13 -0.55 8.40 8.35 2j6iC1 ALA 324 HA 0.00 0.01 0.47 -0.75 4.34 4.07 2j6iC1 ALA 324 HB3 -0.27 0.07 0.12 -0.04 1.41 1.29 2j6iC1 GLN 325 H -0.10 0.63 -0.01 -0.55 8.47 8.44 2j6iC1 GLN 325 HA -0.12 0.04 0.45 -0.75 4.36 3.97 2j6iC1 GLN 325 HB2 -0.05 0.09 0.19 -0.04 2.15 2.33 2j6iC1 GLN 325 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.86 2j6iC1 GLN 325 HG2 -0.10 -0.02 0.04 -0.04 2.40 2.28 2j6iC1 GLN 325 HG3 -0.14 -0.01 0.07 -0.04 2.39 2.27 2j6iC1 GLN 325 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.80 2j6iC1 GLN 325 HE22 -0.08 -0.00 -0.00 -0.04 7.69 7.56 2j6iC1 GLY 326 H 0.02 0.55 -0.24 -0.55 8.43 8.21 2j6iC1 GLY 326 HA2 0.02 0.01 0.43 -0.51 4.01 3.96 2j6iC1 GLY 326 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 2j6iC1 THR 327 H 0.03 0.51 -0.22 -0.55 8.28 8.04 2j6iC1 THR 327 HA 0.03 -0.00 0.45 -0.75 4.39 4.12 2j6iC1 THR 327 HB 0.04 0.16 0.18 -0.04 4.32 4.67 2j6iC1 THR 327 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.08 2j6iC1 VAL 328 H -0.02 0.59 -0.05 -0.55 8.24 8.21 2j6iC1 VAL 328 HA 0.06 0.00 0.41 -0.75 4.13 3.86 2j6iC1 VAL 328 HB -0.19 0.14 0.17 -0.04 2.12 2.20 2j6iC1 VAL 328 HG13 -0.77 -0.01 -0.10 -0.04 0.97 0.05 2j6iC1 VAL 328 HG23 -0.17 0.06 0.04 -0.04 0.95 0.84 2j6iC1 ASN 329 H -0.04 0.49 -0.23 -0.55 8.53 8.21 2j6iC1 ASN 329 HA -0.02 0.02 0.30 -0.75 4.76 4.31 2j6iC1 ASN 329 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 2j6iC1 ASN 329 HB3 0.02 -0.04 0.01 -0.04 2.79 2.74 2j6iC1 ASN 329 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.86 2j6iC1 ASN 329 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.60 2j6iC1 ILE 330 H 0.06 0.49 -0.21 -0.55 8.25 8.04 2j6iC1 ILE 330 HA 0.26 -0.01 0.44 -0.75 4.18 4.12 2j6iC1 ILE 330 HB 0.05 0.12 0.14 -0.04 1.89 2.16 2j6iC1 ILE 330 HG12 0.09 -0.08 -0.01 -0.04 1.49 1.46 2j6iC1 ILE 330 HG13 0.08 0.08 0.06 -0.04 1.21 1.39 2j6iC1 ILE 330 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 2j6iC1 ILE 330 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 2j6iC1 LEU 331 H 0.07 0.70 -0.05 -0.55 8.37 8.54 2j6iC1 LEU 331 HA -0.23 0.02 0.38 -0.75 4.35 3.76 2j6iC1 LEU 331 HB2 0.34 0.10 0.12 -0.04 1.64 2.15 2j6iC1 LEU 331 HB3 -0.36 -0.01 -0.04 -0.04 1.64 1.19 2j6iC1 LEU 331 HG 0.03 0.10 -0.02 -0.04 1.64 1.70 2j6iC1 LEU 331 HD13 0.24 -0.02 -0.15 -0.04 0.93 0.95 2j6iC1 LEU 331 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.55 2j6iC1 GLU 332 H 0.19 0.68 -0.14 -0.55 8.60 8.78 2j6iC1 GLU 332 HA 0.44 0.03 0.41 -0.75 4.29 4.41 2j6iC1 GLU 332 HB2 0.29 0.02 0.05 -0.04 2.09 2.41 2j6iC1 GLU 332 HB3 0.09 0.07 0.06 -0.04 1.99 2.18 2j6iC1 GLU 332 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.32 2j6iC1 GLU 332 HG3 0.11 -0.03 -0.18 -0.04 2.34 2.20 2j6iC1 SER 333 H 0.05 0.50 -0.26 -0.55 8.46 8.20 2j6iC1 SER 333 HA -0.14 -0.04 0.45 -0.75 4.49 4.00 2j6iC1 SER 333 HB2 0.01 0.21 0.10 -0.04 3.95 4.23 2j6iC1 SER 333 HB3 -0.61 -0.17 -0.21 -0.04 3.93 2.90 2j6iC1 PHE 334 H 0.11 0.45 -0.27 -0.55 8.34 8.08 2j6iC1 PHE 334 HA 0.00 0.02 0.50 -0.75 4.62 4.39 2j6iC1 PHE 334 HB2 0.15 -0.04 0.06 -0.04 3.15 3.27 2j6iC1 PHE 334 HB3 -0.30 0.14 0.16 -0.04 3.06 3.01 2j6iC1 PHE 334 HD2 0.16 -0.01 -0.09 -0.04 7.28 7.29 2j6iC1 PHE 334 HE2 0.17 0.05 -0.06 -0.04 7.38 7.50 2j6iC1 PHE 334 HZ 0.13 0.06 -0.01 -0.04 7.32 7.45 2j6iC1 PHE 335 H -0.08 0.66 0.05 -0.55 8.34 8.42 2j6iC1 PHE 335 HA -0.04 0.07 0.37 -0.75 4.62 4.27 2j6iC1 PHE 335 HB2 0.12 -0.03 0.17 -0.04 3.15 3.36 2j6iC1 PHE 335 HB3 0.08 0.00 0.00 -0.04 3.06 3.10 2j6iC1 PHE 335 HD2 0.08 -0.02 -0.09 -0.04 7.28 7.20 2j6iC1 PHE 335 HE2 -0.51 -0.01 -0.10 -0.04 7.38 6.73 2j6iC1 PHE 335 HZ -0.58 -0.06 -0.10 -0.04 7.32 6.54 2j6iC1 THR 336 H 0.03 0.59 -0.09 -0.55 8.28 8.26 2j6iC1 THR 336 HA -0.01 0.08 0.35 -0.75 4.39 4.06 2j6iC1 THR 336 HB -0.06 -0.03 0.15 -0.04 4.32 4.34 2j6iC1 THR 336 HG23 0.07 0.01 0.06 -0.04 1.22 1.32 2j6iC1 GLY 337 H -0.43 0.38 -0.84 -0.55 8.43 6.99 2j6iC1 GLY 337 HA2 -1.01 0.09 0.29 -0.51 4.01 2.88 2j6iC1 GLY 337 HA3 -0.33 0.05 0.42 -0.51 4.01 3.64 2j6iC1 LYS 338 H -0.38 0.02 -0.64 -0.55 8.42 6.86 2j6iC1 LYS 338 HA -0.15 0.12 0.46 -0.75 4.32 3.99 2j6iC1 LYS 338 HB2 -0.19 -0.04 0.08 -0.04 1.87 1.68 2j6iC1 LYS 338 HB3 -0.11 -0.07 -0.02 -0.04 1.79 1.55 2j6iC1 LYS 338 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.36 2j6iC1 LYS 338 HG3 -0.11 0.17 -0.04 -0.04 1.46 1.44 2j6iC1 LYS 338 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2j6iC1 LYS 338 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 2j6iC1 LYS 338 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 2j6iC1 LYS 338 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 2j6iC1 PHE 339 H -0.69 0.57 -0.03 -0.55 8.34 7.65 2j6iC1 PHE 339 HA -0.74 -0.01 0.09 -0.75 4.62 3.20 2j6iC1 PHE 339 HB2 -0.09 0.15 0.06 -0.04 3.15 3.23 2j6iC1 PHE 339 HB3 -0.11 -0.10 0.13 -0.04 3.06 2.93 2j6iC1 PHE 339 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.08 2j6iC1 PHE 339 HE2 -0.20 0.00 0.03 -0.04 7.38 7.17 2j6iC1 PHE 339 HZ -0.20 0.01 0.03 -0.04 7.32 7.12 2j6iC1 ASP 340 H -0.22 0.05 -0.36 -0.55 8.40 7.32 2j6iC1 ASP 340 HA -0.03 0.18 0.42 -0.75 4.63 4.45 2j6iC1 ASP 340 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.74 2j6iC1 ASP 340 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.65 2j6iC1 TYR 341 H -0.12 0.52 -0.50 -0.55 8.29 7.65 2j6iC1 TYR 341 HA 0.05 -0.01 0.25 -0.75 4.56 4.10 2j6iC1 TYR 341 HB2 0.06 0.04 -0.10 -0.04 3.06 3.02 2j6iC1 TYR 341 HB3 0.05 -0.03 -0.05 -0.04 2.98 2.90 2j6iC1 TYR 341 HD2 0.08 0.01 -0.02 -0.04 7.15 7.18 2j6iC1 TYR 341 HE2 0.14 0.10 -0.02 -0.04 6.85 7.04 2j6iC1 ARG 342 H 0.16 0.07 0.12 -0.55 8.46 8.25 2j6iC1 ARG 342 HA 0.07 0.19 0.62 -0.75 4.34 4.46 2j6iC1 ARG 342 HB2 0.07 -0.07 0.17 -0.04 1.90 2.03 2j6iC1 ARG 342 HB3 0.05 -0.06 0.08 -0.04 1.80 1.83 2j6iC1 ARG 342 HG2 0.05 0.09 0.06 -0.04 1.67 1.83 2j6iC1 ARG 342 HG3 0.06 0.02 0.08 -0.04 1.67 1.79 2j6iC1 ARG 342 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 2j6iC1 ARG 342 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 2j6iC1 PRO 343 HA 0.06 0.14 0.33 -0.51 4.44 4.46 2j6iC1 PRO 343 HB2 0.03 -0.06 0.09 -0.04 2.28 2.30 2j6iC1 PRO 343 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 2j6iC1 PRO 343 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2j6iC1 PRO 343 HG3 0.05 0.14 0.11 -0.04 2.03 2.28 2j6iC1 PRO 343 HD2 0.04 0.01 0.22 -0.04 3.68 3.91 2j6iC1 PRO 343 HD3 0.05 0.30 0.31 -0.04 3.65 4.27 2j6iC1 GLN 344 H 0.03 0.09 -0.21 -0.55 8.47 7.83 2j6iC1 GLN 344 HA 0.02 0.12 0.35 -0.75 4.36 4.10 2j6iC1 GLN 344 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 2j6iC1 GLN 344 HB3 0.02 0.01 0.06 -0.04 2.02 2.08 2j6iC1 GLN 344 HG2 0.03 0.04 -0.14 -0.04 2.40 2.29 2j6iC1 GLN 344 HG3 0.03 -0.00 -0.09 -0.04 2.39 2.28 2j6iC1 GLN 344 HE21 0.02 0.03 0.00 -0.04 6.97 6.99 2j6iC1 GLN 344 HE22 0.03 0.03 -0.02 -0.04 7.69 7.68 2j6iC1 ASP 345 H 0.04 0.48 -0.40 -0.55 8.40 7.97 2j6iC1 ASP 345 HA 0.01 -0.00 0.66 -0.75 4.63 4.54 2j6iC1 ASP 345 HB2 0.04 0.14 0.14 -0.04 2.71 3.00 2j6iC1 ASP 345 HB3 -0.01 -0.07 0.20 -0.04 2.70 2.78 2j6iC1 ILE 346 H 0.01 0.40 -0.24 -0.55 8.25 7.87 2j6iC1 ILE 346 HA -0.11 0.03 0.42 -0.75 4.18 3.76 2j6iC1 ILE 346 HB 0.01 0.13 0.12 -0.04 1.89 2.10 2j6iC1 ILE 346 HG12 -0.14 -0.01 -0.09 -0.04 1.49 1.22 2j6iC1 ILE 346 HG13 -0.00 -0.04 -0.11 -0.04 1.21 1.02 2j6iC1 ILE 346 HG23 -0.03 0.02 -0.42 -0.04 0.93 0.45 2j6iC1 ILE 346 HD13 0.14 0.00 -0.07 -0.04 0.88 0.90 2j6iC1 ILE 347 H -0.07 0.60 0.50 -0.55 8.25 8.74 2j6iC1 ILE 347 HA 0.04 0.11 0.93 -0.75 4.18 4.51 2j6iC1 ILE 347 HB -0.04 0.08 0.20 -0.04 1.89 2.09 2j6iC1 ILE 347 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 2j6iC1 ILE 347 HG13 -0.03 0.13 -0.01 -0.04 1.21 1.26 2j6iC1 ILE 347 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.81 2j6iC1 ILE 347 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.63 2j6iC1 LEU 348 H -0.08 0.24 0.33 -0.55 8.37 8.32 2j6iC1 LEU 348 HA -0.10 0.40 0.64 -0.75 4.35 4.53 2j6iC1 LEU 348 HB2 -0.14 -0.11 0.04 -0.04 1.64 1.39 2j6iC1 LEU 348 HB3 -0.19 0.03 -0.26 -0.04 1.64 1.18 2j6iC1 LEU 348 HG -0.19 -0.13 -0.36 -0.04 1.64 0.91 2j6iC1 LEU 348 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 2j6iC1 LEU 348 HD23 -0.88 0.08 -0.32 -0.04 0.89 -0.27 2j6iC1 LEU 349 H -0.07 0.87 0.18 -0.55 8.37 8.81 2j6iC1 LEU 349 HA -0.07 0.07 0.88 -0.75 4.35 4.48 2j6iC1 LEU 349 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2j6iC1 LEU 349 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 2j6iC1 LEU 349 HG 0.08 -0.02 0.00 -0.04 1.64 1.66 2j6iC1 LEU 349 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2j6iC1 LEU 349 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 2j6iC1 ASN 350 H -0.06 0.13 -0.15 -0.55 8.53 7.91 2j6iC1 ASN 350 HA -0.06 0.02 -0.08 -0.75 4.76 3.89 2j6iC1 ASN 350 HB2 -0.07 0.08 -0.17 -0.04 2.88 2.68 2j6iC1 ASN 350 HB3 -0.06 0.04 0.14 -0.04 2.79 2.87 2j6iC1 ASN 350 HD21 -0.28 0.04 -0.04 -0.04 7.03 6.71 2j6iC1 ASN 350 HD22 -0.12 -0.00 -0.13 -0.04 7.74 7.44 2j6iC1 GLY 351 H -0.10 0.30 -0.35 -0.55 8.43 7.73 2j6iC1 GLY 351 HA2 -0.14 -0.06 0.22 -0.51 4.01 3.52 2j6iC1 GLY 351 HA3 -0.11 0.30 0.36 -0.51 4.01 4.06 2j6iC1 GLU 352 H -0.10 0.46 -0.67 -0.55 8.60 7.75 2j6iC1 GLU 352 HA -0.12 0.11 0.58 -0.75 4.29 4.10 2j6iC1 GLU 352 HB2 -0.04 0.06 0.09 -0.04 2.09 2.16 2j6iC1 GLU 352 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 2j6iC1 GLU 352 HG2 -0.06 0.19 -0.09 -0.04 2.34 2.34 2j6iC1 GLU 352 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 2j6iC1 TYR 353 H -0.04 0.15 0.11 -0.55 8.29 7.96 2j6iC1 TYR 353 HA -0.03 0.32 0.55 -0.75 4.56 4.65 2j6iC1 TYR 353 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 2j6iC1 TYR 353 HB3 -0.02 0.00 0.10 -0.04 2.98 3.02 2j6iC1 TYR 353 HD2 -0.03 0.14 0.06 -0.04 7.15 7.29 2j6iC1 TYR 353 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.69