============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 9 0.900 40.647 21.872 88.235 -99.200 -91.000 HIS 28 0.900 27.375 14.460 67.502 -99.200 -91.000 HIS 31 0.900 33.512 29.878 67.579 -99.200 -91.000 HIS 33 0.900 29.130 33.584 68.197 -99.200 -91.000 TRP 41 1.040 32.857 43.551 62.644 -99.200 -91.000 TRP6 41 1.020 32.801 43.131 64.972 -99.200 -91.000 TRP 42 1.040 25.103 48.120 57.373 -99.200 -91.000 TRP6 42 1.020 24.851 50.462 57.155 -99.200 -91.000 TYR 52 0.840 18.631 45.779 46.131 -99.200 -91.000 PHE 71 1.000 30.029 40.826 58.464 -99.200 -91.000 HIS 75 0.900 15.805 40.628 59.326 -99.200 -91.000 PHE 92 1.000 24.230 19.737 68.160 -99.200 -91.000 TYR 131 0.840 36.429 43.210 78.032 -99.200 -91.000 TYR 132 0.840 34.708 38.914 68.370 -99.200 -91.000 PHE 179 1.000 48.174 39.858 68.519 -99.200 -91.000 HIS 203 0.900 37.921 36.419 65.439 -99.200 -91.000 TRP 207 1.040 40.029 34.350 54.333 -99.200 -91.000 TRP6 207 1.020 38.141 34.487 55.744 -99.200 -91.000 PHE 208 1.000 45.203 39.416 57.333 -99.200 -91.000 HIS 212 0.900 53.313 28.576 64.680 -99.200 -91.000 HIS 227 0.900 43.335 21.081 78.421 -99.200 -91.000 HIS 232 0.900 36.629 32.203 63.597 -99.200 -91.000 HIS 236 0.900 41.853 25.395 51.864 -99.200 -91.000 TYR 240 0.840 49.029 29.390 60.253 -99.200 -91.000 PHE 250 1.000 41.803 20.646 71.893 -99.200 -91.000 PHE 253 1.000 40.364 22.832 60.086 -99.200 -91.000 PHE 258 1.000 27.482 33.113 54.518 -99.200 -91.000 PHE 259 1.000 34.415 38.264 47.891 -99.200 -91.000 TYR 260 0.840 32.443 36.917 55.686 -99.200 -91.000 HIS 283 0.900 51.159 15.227 57.630 -99.200 -91.000 TYR 285 0.840 50.310 17.064 64.240 -99.200 -91.000 HIS 293 0.900 27.055 23.904 62.195 -99.200 -91.000 PHE 296 1.000 29.153 35.752 61.442 -99.200 -91.000 TYR 302 0.840 15.716 34.676 58.936 -99.200 -91.000 TYR 307 0.840 22.442 27.036 65.912 -99.200 -91.000 PHE 309 1.000 26.060 21.809 55.974 -99.200 -91.000 HIS 313 0.900 23.050 17.618 54.994 -99.200 -91.000 PHE 314 1.000 33.148 18.795 57.251 -99.200 -91.000 HIS 321 0.900 36.946 14.741 51.213 -99.200 -91.000 PHE 339 1.000 34.714 22.518 77.514 -99.200 -91.000 HIS 346 0.900 48.588 7.466 69.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2gB1 SER -2 HA -0.00 -0.07 0.17 -0.75 4.49 3.83 3k2gB1 SER -2 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 3k2gB1 SER -2 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 3k2gB1 LEU -1 H -0.00 0.09 0.08 -0.55 8.37 7.99 3k2gB1 LEU -1 HA -0.00 0.12 0.90 -0.75 4.35 4.61 3k2gB1 LEU -1 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 3k2gB1 LEU -1 HB3 -0.00 0.10 0.03 -0.04 1.64 1.73 3k2gB1 LEU -1 HG 0.00 -0.08 -0.07 -0.04 1.64 1.45 3k2gB1 LEU -1 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3k2gB1 LEU -1 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 3k2gB1 SER 2 H -0.01 0.07 0.16 -0.55 8.46 8.13 3k2gB1 SER 2 HA -0.02 0.06 0.40 -0.75 4.49 4.17 3k2gB1 SER 2 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 3k2gB1 SER 2 HB3 -0.02 -0.00 0.12 -0.04 3.93 3.99 3k2gB1 GLU 3 H -0.02 0.18 0.21 -0.55 8.60 8.43 3k2gB1 GLU 3 HA -0.00 0.15 0.80 -0.75 4.29 4.48 3k2gB1 GLU 3 HB2 -0.00 0.08 0.06 -0.04 2.09 2.19 3k2gB1 GLU 3 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 3k2gB1 GLU 3 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.23 3k2gB1 GLU 3 HG3 -0.00 0.14 -0.14 -0.04 2.34 2.30 3k2gB1 LEU 4 H -0.04 -0.14 -0.01 -0.55 8.37 7.64 3k2gB1 LEU 4 HA -0.02 0.13 0.53 -0.75 4.35 4.24 3k2gB1 LEU 4 HB2 -0.10 -0.11 0.05 -0.04 1.64 1.44 3k2gB1 LEU 4 HB3 -0.16 0.13 -0.01 -0.04 1.64 1.56 3k2gB1 LEU 4 HG -0.12 -0.13 0.07 -0.04 1.64 1.42 3k2gB1 LEU 4 HD13 -0.47 -0.03 -0.01 -0.04 0.93 0.39 3k2gB1 LEU 4 HD23 -0.13 0.03 -0.20 -0.04 0.89 0.55 3k2gB1 SER 5 H 0.06 0.61 0.37 -0.55 8.46 8.95 3k2gB1 SER 5 HA 0.04 0.15 0.41 -0.75 4.49 4.34 3k2gB1 SER 5 HB2 0.04 0.00 0.06 -0.04 3.95 4.02 3k2gB1 SER 5 HB3 0.08 0.08 -0.00 -0.04 3.93 4.05 3k2gB1 PRO 6 HA 0.08 0.04 0.43 -0.51 4.44 4.48 3k2gB1 PRO 6 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 3k2gB1 PRO 6 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 3k2gB1 PRO 6 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3k2gB1 PRO 6 HG3 0.03 0.01 0.09 -0.04 2.03 2.11 3k2gB1 PRO 6 HD2 0.02 0.20 0.22 -0.04 3.68 4.08 3k2gB1 PRO 6 HD3 0.03 0.17 0.23 -0.04 3.65 4.04 3k2gB1 CYS 7 H 0.03 0.09 -0.59 -0.55 8.50 7.49 3k2gB1 CYS 7 HA -0.09 0.12 0.80 -0.75 4.58 4.66 3k2gB1 CYS 7 HB2 -0.00 0.06 0.02 -0.04 2.97 3.00 3k2gB1 CYS 7 HB3 -0.04 0.10 -0.09 -0.04 2.97 2.90 3k2gB1 HIS 8 H 0.01 0.29 -0.27 -0.55 8.41 7.89 3k2gB1 HIS 8 HA 0.00 0.16 0.31 -0.75 4.63 4.35 3k2gB1 HIS 8 HB2 -0.02 -0.03 0.25 -0.04 3.26 3.42 3k2gB1 HIS 8 HB3 -0.00 0.17 0.21 -0.04 3.20 3.53 3k2gB1 HIS 8 HD2 0.00 0.38 -0.03 -0.04 6.97 7.28 3k2gB1 HIS 8 HE1 -0.00 0.07 -0.30 -0.04 7.75 7.48 3k2gB1 VAL 9 H 0.04 0.71 0.37 -0.55 8.24 8.81 3k2gB1 VAL 9 HA -0.06 0.52 0.53 -0.75 4.13 4.37 3k2gB1 VAL 9 HB -0.57 -0.12 0.02 -0.04 2.12 1.41 3k2gB1 VAL 9 HG13 -0.23 0.09 0.13 -0.04 0.97 0.92 3k2gB1 VAL 9 HG23 -0.18 0.01 0.04 -0.04 0.95 0.77 3k2gB1 ARG 10 H 0.27 0.10 -0.40 -0.55 8.46 7.88 3k2gB1 ARG 10 HA 0.02 0.11 0.87 -0.75 4.34 4.59 3k2gB1 ARG 10 HB2 0.35 0.02 0.02 -0.04 1.90 2.24 3k2gB1 ARG 10 HB3 0.14 -0.02 0.14 -0.04 1.80 2.02 3k2gB1 ARG 10 HG2 0.07 0.02 -0.06 -0.04 1.67 1.65 3k2gB1 ARG 10 HG3 0.07 0.00 -0.13 -0.04 1.67 1.58 3k2gB1 ARG 10 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 3k2gB1 ARG 10 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 3k2gB1 SER 11 H -0.43 0.68 -0.18 -0.55 8.46 7.99 3k2gB1 SER 11 HA -0.25 0.09 0.65 -0.75 4.49 4.22 3k2gB1 SER 11 HB2 -0.26 0.06 0.12 -0.04 3.95 3.83 3k2gB1 SER 11 HB3 -1.06 -0.09 0.02 -0.04 3.93 2.76 3k2gB1 GLY 12 H -0.10 0.29 -0.02 -0.55 8.43 8.05 3k2gB1 GLY 12 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 3k2gB1 GLY 12 HA3 -0.03 0.10 0.63 -0.51 4.01 4.20 3k2gB1 ARG 13 H -0.10 0.15 -0.13 -0.55 8.46 7.83 3k2gB1 ARG 13 HA -0.05 0.08 0.97 -0.75 4.34 4.59 3k2gB1 ARG 13 HB2 -0.07 0.06 -0.02 -0.04 1.90 1.84 3k2gB1 ARG 13 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.72 3k2gB1 ARG 13 HG2 -0.04 -0.05 -0.21 -0.04 1.67 1.33 3k2gB1 ARG 13 HG3 -0.05 0.05 -0.39 -0.04 1.67 1.23 3k2gB1 ARG 13 HD2 -0.03 -0.01 -0.12 -0.04 3.22 3.01 3k2gB1 ARG 13 HD3 -0.03 -0.07 -0.09 -0.04 3.22 2.99 3k2gB1 ILE 14 H -0.09 0.54 0.23 -0.55 8.25 8.39 3k2gB1 ILE 14 HA -0.10 0.35 0.74 -0.75 4.18 4.41 3k2gB1 ILE 14 HB -0.23 -0.03 -0.07 -0.04 1.89 1.52 3k2gB1 ILE 14 HG12 -0.16 0.18 -0.10 -0.04 1.49 1.37 3k2gB1 ILE 14 HG13 -0.10 -0.19 -0.71 -0.04 1.21 0.16 3k2gB1 ILE 14 HG23 -0.67 0.03 -0.02 -0.04 0.93 0.23 3k2gB1 ILE 14 HD13 -0.29 -0.01 -0.10 -0.04 0.88 0.45 3k2gB1 THR 16 HA -0.07 -0.09 0.25 -0.75 4.39 3.73 3k2gB1 THR 16 HB -0.05 -0.05 0.06 -0.04 4.32 4.24 3k2gB1 THR 16 HG23 -0.10 0.02 -0.39 -0.04 1.22 0.72 3k2gB1 VAL 17 H -0.03 0.58 0.33 -0.55 8.24 8.56 3k2gB1 VAL 17 HA -0.02 0.10 0.46 -0.75 4.13 3.92 3k2gB1 VAL 17 HB -0.01 -0.08 0.11 -0.04 2.12 2.09 3k2gB1 VAL 17 HG13 -0.02 0.02 0.02 -0.04 0.97 0.94 3k2gB1 VAL 17 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.86 3k2gB1 ASP 18 H -0.03 0.13 -0.45 -0.55 8.40 7.51 3k2gB1 ASP 18 HA -0.01 0.11 0.87 -0.75 4.63 4.84 3k2gB1 ASP 18 HB2 -0.02 0.08 -0.01 -0.04 2.71 2.71 3k2gB1 ASP 18 HB3 -0.02 -0.03 0.14 -0.04 2.70 2.75 3k2gB1 GLY 19 H -0.02 0.60 -0.23 -0.55 8.43 8.22 3k2gB1 GLY 19 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.74 3k2gB1 GLY 19 HA3 -0.02 0.12 0.86 -0.51 4.01 4.46 3k2gB1 PRO 20 HA -0.05 0.38 0.46 -0.51 4.44 4.71 3k2gB1 PRO 20 HB2 -0.03 -0.07 -0.04 -0.04 2.28 2.10 3k2gB1 PRO 20 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.93 3k2gB1 PRO 20 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.96 3k2gB1 PRO 20 HG3 -0.02 0.08 -0.07 -0.04 2.03 1.99 3k2gB1 PRO 20 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 3k2gB1 PRO 20 HD3 -0.02 0.08 0.17 -0.04 3.65 3.84 3k2gB1 ILE 21 H -0.06 0.39 0.32 -0.55 8.25 8.35 3k2gB1 ILE 21 HA -0.04 0.12 0.73 -0.75 4.18 4.24 3k2gB1 ILE 21 HB -0.05 -0.02 0.01 -0.04 1.89 1.79 3k2gB1 ILE 21 HG12 -0.10 0.28 -0.02 -0.04 1.49 1.61 3k2gB1 ILE 21 HG13 -0.10 -0.13 -0.28 -0.04 1.21 0.66 3k2gB1 ILE 21 HG23 -0.05 0.03 -0.26 -0.04 0.93 0.62 3k2gB1 ILE 21 HD13 -0.10 -0.02 -0.26 -0.04 0.88 0.46 3k2gB1 PRO 22 HA -0.03 0.24 0.71 -0.51 4.44 4.85 3k2gB1 PRO 22 HB2 -0.02 -0.11 0.07 -0.04 2.28 2.18 3k2gB1 PRO 22 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 3k2gB1 PRO 22 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.02 3k2gB1 PRO 22 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 3k2gB1 PRO 22 HD2 -0.03 0.14 0.22 -0.04 3.68 3.98 3k2gB1 PRO 22 HD3 -0.03 0.14 0.11 -0.04 3.65 3.83 3k2gB1 SER 23 H -0.03 0.69 0.24 -0.55 8.46 8.81 3k2gB1 SER 23 HA -0.05 0.12 0.21 -0.75 4.49 4.00 3k2gB1 SER 23 HB2 0.03 0.07 -0.04 -0.04 3.95 3.97 3k2gB1 SER 23 HB3 -0.00 0.07 -0.22 -0.04 3.93 3.74 3k2gB1 SER 24 H -0.01 0.06 -0.40 -0.55 8.46 7.56 3k2gB1 SER 24 HA 0.01 0.11 0.38 -0.75 4.49 4.23 3k2gB1 SER 24 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 3k2gB1 SER 24 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 3k2gB1 ALA 25 H -0.02 0.62 -0.44 -0.55 8.40 8.01 3k2gB1 ALA 25 HA -0.01 0.08 0.59 -0.75 4.34 4.25 3k2gB1 ALA 25 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 3k2gB1 LEU 26 H -0.03 0.34 -0.40 -0.55 8.37 7.73 3k2gB1 LEU 26 HA -0.05 0.01 0.25 -0.75 4.35 3.81 3k2gB1 LEU 26 HB2 -0.07 0.00 0.03 -0.04 1.64 1.56 3k2gB1 LEU 26 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 3k2gB1 LEU 26 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 3k2gB1 LEU 26 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 3k2gB1 LEU 26 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 3k2gB1 GLY 27 H 0.01 0.08 -0.21 -0.55 8.43 7.77 3k2gB1 GLY 27 HA2 0.03 -0.02 0.23 -0.51 4.01 3.74 3k2gB1 GLY 27 HA3 0.03 0.05 0.28 -0.51 4.01 3.87 3k2gB1 HIS 28 H 0.13 0.11 0.18 -0.55 8.41 8.28 3k2gB1 HIS 28 HA 0.07 0.10 0.45 -0.75 4.63 4.49 3k2gB1 HIS 28 HB2 -0.02 -0.01 0.19 -0.04 3.26 3.37 3k2gB1 HIS 28 HB3 -0.08 -0.03 0.19 -0.04 3.20 3.23 3k2gB1 HIS 28 HD2 0.24 -0.08 -0.28 -0.04 6.97 6.80 3k2gB1 HIS 28 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.67 3k2gB1 THR 29 H -0.02 0.25 0.26 -0.55 8.28 8.22 3k2gB1 THR 29 HA 0.34 0.22 1.17 -0.75 4.39 5.37 3k2gB1 THR 29 HB 0.07 0.01 0.02 -0.04 4.32 4.38 3k2gB1 THR 29 HG23 0.09 -0.04 -0.26 -0.04 1.22 0.97 3k2gB1 LEU 30 H 0.12 0.52 0.28 -0.55 8.37 8.75 3k2gB1 LEU 30 HA 0.02 0.29 0.75 -0.75 4.35 4.65 3k2gB1 LEU 30 HB2 -0.22 -0.03 0.16 -0.04 1.64 1.51 3k2gB1 LEU 30 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 3k2gB1 LEU 30 HG -0.69 0.02 -0.10 -0.04 1.64 0.83 3k2gB1 LEU 30 HD13 -0.49 0.04 0.05 -0.04 0.93 0.49 3k2gB1 LEU 30 HD23 0.06 -0.01 0.01 -0.04 0.89 0.92 3k2gB1 HIS 32 HA -0.08 0.10 0.41 -0.75 4.63 4.31 3k2gB1 HIS 32 HB2 -0.07 0.04 -0.01 -0.04 3.26 3.19 3k2gB1 HIS 32 HB3 -0.02 -0.11 0.09 -0.04 3.20 3.11 3k2gB1 HIS 32 HD2 -0.03 -0.10 -0.42 -0.04 6.97 6.37 3k2gB1 HIS 32 HE1 -0.03 -0.04 -0.10 -0.04 7.75 7.54 3k2gB1 GLU 33 H -0.15 0.71 0.36 -0.55 8.60 8.97 3k2gB1 GLU 33 HA 0.16 -0.03 0.83 -0.75 4.29 4.49 3k2gB1 GLU 33 HB2 -0.07 0.03 -0.13 -0.04 2.09 1.88 3k2gB1 GLU 33 HB3 0.19 -0.04 -0.04 -0.04 1.99 2.05 3k2gB1 GLU 33 HG2 0.05 0.12 -0.65 -0.04 2.34 1.81 3k2gB1 GLU 33 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 3k2gB1 HIS 34 H 0.27 0.42 0.14 -0.55 8.41 8.70 3k2gB1 HIS 34 HA 0.04 0.09 0.88 -0.75 4.63 4.88 3k2gB1 HIS 34 HB2 0.18 0.28 0.16 -0.04 3.26 3.84 3k2gB1 HIS 34 HB3 0.09 -0.05 -0.11 -0.04 3.20 3.08 3k2gB1 HIS 34 HD2 0.26 0.12 -0.34 -0.04 6.97 6.95 3k2gB1 HIS 34 HE1 -0.15 0.05 -0.30 -0.04 7.75 7.31 3k2gB1 LEU 35 H 0.07 0.17 0.09 -0.55 8.37 8.15 3k2gB1 LEU 35 HA 0.12 0.14 0.64 -0.75 4.35 4.49 3k2gB1 LEU 35 HB2 0.01 0.00 -0.00 -0.04 1.64 1.61 3k2gB1 LEU 35 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.51 3k2gB1 LEU 35 HG -0.07 0.05 -0.18 -0.04 1.64 1.40 3k2gB1 LEU 35 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 3k2gB1 LEU 35 HD23 -0.32 0.02 -0.27 -0.04 0.89 0.28 3k2gB1 GLN 36 H 0.10 0.24 0.06 -0.55 8.47 8.32 3k2gB1 GLN 36 HA 0.07 0.15 0.54 -0.75 4.36 4.36 3k2gB1 GLN 36 HB2 0.04 -0.05 -0.00 -0.04 2.15 2.10 3k2gB1 GLN 36 HB3 0.04 0.07 0.03 -0.04 2.02 2.12 3k2gB1 GLN 36 HG2 0.04 0.01 -0.57 -0.04 2.40 1.85 3k2gB1 GLN 36 HG3 0.03 -0.09 -0.14 -0.04 2.39 2.15 3k2gB1 GLN 36 HE21 0.06 -0.32 -0.53 -0.04 6.97 6.14 3k2gB1 GLN 36 HE22 0.07 0.62 0.12 -0.04 7.69 8.46 3k2gB1 ASN 37 H 0.05 0.51 0.31 -0.55 8.53 8.85 3k2gB1 ASN 37 HA 0.04 0.21 0.53 -0.75 4.76 4.79 3k2gB1 ASN 37 HB2 -0.03 0.10 0.19 -0.04 2.88 3.09 3k2gB1 ASN 37 HB3 0.05 0.08 -0.21 -0.04 2.79 2.67 3k2gB1 ASN 37 HD21 0.10 0.39 -0.01 -0.04 7.03 7.46 3k2gB1 ASN 37 HD22 -0.23 0.01 -0.08 -0.04 7.74 7.40 3k2gB1 ASP 38 H 0.04 0.61 0.15 -0.55 8.40 8.66 3k2gB1 ASP 38 HA 0.06 0.08 0.87 -0.75 4.63 4.88 3k2gB1 ASP 38 HB2 0.04 0.05 -0.17 -0.04 2.71 2.59 3k2gB1 ASP 38 HB3 0.06 -0.01 -0.06 -0.04 2.70 2.65 3k2gB1 CYS 39 H 0.12 0.51 0.12 -0.55 8.50 8.70 3k2gB1 CYS 39 HA 0.39 0.18 0.91 -0.75 4.58 5.30 3k2gB1 CYS 39 HB2 0.23 0.06 -0.01 -0.04 2.97 3.20 3k2gB1 CYS 39 HB3 0.33 -0.05 0.13 -0.04 2.97 3.34 3k2gB1 ARG 40 H 0.12 0.11 -0.05 -0.55 8.46 8.08 3k2gB1 ARG 40 HA 0.12 0.13 0.45 -0.75 4.34 4.28 3k2gB1 ARG 40 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 3k2gB1 ARG 40 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 3k2gB1 ARG 40 HG2 -0.00 0.11 0.06 -0.04 1.67 1.80 3k2gB1 ARG 40 HG3 0.04 -0.04 0.12 -0.04 1.67 1.74 3k2gB1 ARG 40 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 3k2gB1 ARG 40 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3k2gB1 CYS 41 H 0.10 0.12 -0.36 -0.55 8.50 7.81 3k2gB1 CYS 41 HA -0.08 0.10 0.49 -0.75 4.58 4.34 3k2gB1 CYS 41 HB2 -0.46 0.03 0.11 -0.04 2.97 2.61 3k2gB1 CYS 41 HB3 -0.15 -0.01 0.08 -0.04 2.97 2.85 3k2gB1 TRP 42 H 0.21 0.39 -0.66 -0.55 7.97 7.36 3k2gB1 TRP 42 HA -0.17 0.16 0.82 -0.75 4.62 4.67 3k2gB1 TRP 42 HB2 -0.25 0.16 0.04 -0.04 3.23 3.14 3k2gB1 TRP 42 HB3 -0.99 -0.06 0.10 -0.04 3.23 2.23 3k2gB1 TRP 42 HD1 -0.34 -0.01 0.01 -0.04 7.22 6.84 3k2gB1 TRP 42 HE1 -0.15 -0.09 -0.05 -0.04 10.20 9.88 3k2gB1 TRP 42 HE3 0.00 0.00 -0.10 -0.04 7.59 7.45 3k2gB1 TRP 42 HZ2 -0.19 -0.15 -0.10 -0.04 7.44 6.97 3k2gB1 TRP 42 HZ3 0.12 0.09 -0.06 -0.04 7.13 7.24 3k2gB1 TRP 42 HH2 0.10 -0.08 -0.09 -0.04 7.19 7.08 3k2gB1 TRP 43 H 0.26 0.28 -0.09 -0.55 7.97 7.87 3k2gB1 TRP 43 HA 0.09 0.13 0.43 -0.75 4.62 4.52 3k2gB1 TRP 43 HB2 0.03 0.01 0.15 -0.04 3.23 3.38 3k2gB1 TRP 43 HB3 -0.01 -0.04 0.11 -0.04 3.23 3.25 3k2gB1 TRP 43 HD1 0.06 0.12 -0.28 -0.04 7.22 7.08 3k2gB1 TRP 43 HE1 0.01 0.39 0.02 -0.04 10.20 10.58 3k2gB1 TRP 43 HE3 -0.02 0.00 -0.03 -0.04 7.59 7.50 3k2gB1 TRP 43 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.41 3k2gB1 TRP 43 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.01 3k2gB1 TRP 43 HH2 -0.00 -0.04 -0.02 -0.04 7.19 7.09 3k2gB1 ASN 44 H -0.06 0.96 0.19 -0.55 8.53 9.07 3k2gB1 ASN 44 HA -0.31 0.15 0.79 -0.75 4.76 4.65 3k2gB1 ASN 44 HB2 0.07 0.01 -0.04 -0.04 2.88 2.87 3k2gB1 ASN 44 HB3 0.02 -0.09 -0.15 -0.04 2.79 2.53 3k2gB1 ASN 44 HD21 -0.03 -0.00 -0.12 -0.04 7.03 6.84 3k2gB1 ASN 44 HD22 -0.00 -0.06 -0.07 -0.04 7.74 7.57 3k2gB1 PRO 45 HA -1.11 0.12 0.38 -0.51 4.44 3.32 3k2gB1 PRO 45 HB2 -0.48 0.01 -0.12 -0.04 2.28 1.65 3k2gB1 PRO 45 HB3 -1.72 0.01 0.02 -0.04 2.02 0.30 3k2gB1 PRO 45 HG2 -0.39 -0.04 0.02 -0.04 2.03 1.58 3k2gB1 PRO 45 HG3 -0.43 0.01 0.01 -0.04 2.03 1.57 3k2gB1 PRO 45 HD2 -0.47 0.11 0.17 -0.04 3.68 3.45 3k2gB1 PRO 45 HD3 -1.04 0.18 -0.13 -0.04 3.65 2.62 3k2gB1 PRO 46 HA -0.09 0.00 0.52 -0.51 4.44 4.36 3k2gB1 PRO 46 HB2 -0.01 -0.04 -0.14 -0.04 2.28 2.05 3k2gB1 PRO 46 HB3 -0.04 0.07 0.06 -0.04 2.02 2.07 3k2gB1 PRO 46 HG2 0.04 -0.04 0.03 -0.04 2.03 2.02 3k2gB1 PRO 46 HG3 0.06 0.09 0.02 -0.04 2.03 2.16 3k2gB1 PRO 46 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 3k2gB1 PRO 46 HD3 -0.00 0.27 0.22 -0.04 3.65 4.10 3k2gB1 GLN 47 H -0.07 0.18 0.17 -0.55 8.47 8.21 3k2gB1 GLN 47 HA -0.04 0.09 0.34 -0.75 4.36 4.00 3k2gB1 GLN 47 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 3k2gB1 GLN 47 HB3 -0.05 0.07 0.08 -0.04 2.02 2.08 3k2gB1 GLN 47 HG2 -0.04 0.03 0.14 -0.04 2.40 2.50 3k2gB1 GLN 47 HG3 -0.02 -0.09 0.03 -0.04 2.39 2.28 3k2gB1 GLN 47 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 3k2gB1 GLN 47 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 3k2gB1 GLU 48 H -0.01 0.06 -0.11 -0.55 8.60 7.99 3k2gB1 GLU 48 HA 0.01 0.13 0.46 -0.75 4.29 4.14 3k2gB1 GLU 48 HB2 0.03 -0.13 0.08 -0.04 2.09 2.03 3k2gB1 GLU 48 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 3k2gB1 GLU 48 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 3k2gB1 GLU 48 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 3k2gB1 PRO 49 HA 0.05 0.15 0.37 -0.51 4.44 4.49 3k2gB1 PRO 49 HB2 0.03 -0.02 0.04 -0.04 2.28 2.28 3k2gB1 PRO 49 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 3k2gB1 PRO 49 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 3k2gB1 PRO 49 HG3 0.02 0.15 0.14 -0.04 2.03 2.30 3k2gB1 PRO 49 HD2 0.02 -0.00 0.23 -0.04 3.68 3.89 3k2gB1 PRO 49 HD3 0.01 0.32 0.41 -0.04 3.65 4.35 3k2gB1 GLU 50 H 0.05 0.09 -0.41 -0.55 8.60 7.77 3k2gB1 GLU 50 HA 0.08 0.09 0.43 -0.75 4.29 4.12 3k2gB1 GLU 50 HB2 0.04 0.02 0.08 -0.04 2.09 2.20 3k2gB1 GLU 50 HB3 0.04 -0.03 0.06 -0.04 1.99 2.03 3k2gB1 GLU 50 HG2 0.08 0.00 -0.22 -0.04 2.34 2.16 3k2gB1 GLU 50 HG3 0.12 0.00 -0.27 -0.04 2.34 2.15 3k2gB1 ARG 51 H 0.08 0.51 -0.29 -0.55 8.46 8.21 3k2gB1 ARG 51 HA 0.18 0.12 0.72 -0.75 4.34 4.60 3k2gB1 ARG 51 HB2 0.02 0.12 0.05 -0.04 1.90 2.05 3k2gB1 ARG 51 HB3 -0.04 0.00 0.16 -0.04 1.80 1.88 3k2gB1 ARG 51 HG2 0.07 0.02 -0.03 -0.04 1.67 1.69 3k2gB1 ARG 51 HG3 0.06 -0.09 -0.07 -0.04 1.67 1.53 3k2gB1 ARG 51 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 3k2gB1 ARG 51 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 3k2gB1 GLN 52 H 0.14 0.44 -0.52 -0.55 8.47 7.98 3k2gB1 GLN 52 HA 0.08 0.12 0.40 -0.75 4.36 4.21 3k2gB1 GLN 52 HB2 0.09 0.31 0.23 -0.04 2.15 2.75 3k2gB1 GLN 52 HB3 0.12 -0.06 0.03 -0.04 2.02 2.08 3k2gB1 GLN 52 HG2 0.08 -0.03 0.03 -0.04 2.40 2.43 3k2gB1 GLN 52 HG3 0.11 -0.06 0.05 -0.04 2.39 2.44 3k2gB1 GLN 52 HE21 0.06 0.04 -0.00 -0.04 6.97 7.03 3k2gB1 GLN 52 HE22 0.06 -0.05 0.02 -0.04 7.69 7.68 3k2gB1 TYR 53 H 0.41 0.21 -0.21 -0.55 8.29 8.14 3k2gB1 TYR 53 HA 0.03 0.04 0.38 -0.75 4.56 4.26 3k2gB1 TYR 53 HB2 0.02 -0.00 0.06 -0.04 3.06 3.10 3k2gB1 TYR 53 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 3k2gB1 TYR 53 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 3k2gB1 TYR 53 HE2 0.01 0.03 0.02 -0.04 6.85 6.87 3k2gB1 LEU 54 H -0.67 0.25 -0.41 -0.55 8.37 7.00 3k2gB1 LEU 54 HA -0.32 0.03 0.38 -0.75 4.35 3.69 3k2gB1 LEU 54 HB2 -0.29 0.22 0.06 -0.04 1.64 1.59 3k2gB1 LEU 54 HB3 -0.21 0.00 -0.04 -0.04 1.64 1.35 3k2gB1 LEU 54 HG -1.80 -0.09 0.00 -0.04 1.64 -0.29 3k2gB1 LEU 54 HD13 -0.17 0.00 -0.01 -0.04 0.93 0.71 3k2gB1 LEU 54 HD23 -0.25 -0.00 -0.03 -0.04 0.89 0.57 3k2gB1 ALA 55 H -0.00 0.30 -0.27 -0.55 8.40 7.88 3k2gB1 ALA 55 HA 0.24 0.47 0.67 -0.75 4.34 4.97 3k2gB1 ALA 55 HB3 0.38 -0.00 0.18 -0.04 1.41 1.93 3k2gB1 GLU 56 H 0.04 0.21 -0.06 -0.55 8.60 8.25 3k2gB1 GLU 56 HA -0.05 0.13 0.83 -0.75 4.29 4.46 3k2gB1 GLU 56 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 3k2gB1 GLU 56 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 3k2gB1 GLU 56 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 3k2gB1 GLU 56 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.31 3k2gB1 ALA 57 H 0.01 0.41 -0.00 -0.55 8.40 8.27 3k2gB1 ALA 57 HA -0.00 0.01 0.42 -0.75 4.34 4.01 3k2gB1 ALA 57 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 3k2gB1 PRO 58 HA -0.19 0.06 0.53 -0.51 4.44 4.33 3k2gB1 PRO 58 HB2 -0.22 0.06 0.03 -0.04 2.28 2.11 3k2gB1 PRO 58 HB3 -0.28 0.03 0.10 -0.04 2.02 1.83 3k2gB1 PRO 58 HG2 -0.03 -0.00 -0.11 -0.04 2.03 1.85 3k2gB1 PRO 58 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 3k2gB1 PRO 58 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 3k2gB1 PRO 58 HD3 -0.05 0.15 0.18 -0.04 3.65 3.89 3k2gB1 ILE 59 H 0.33 0.10 0.09 -0.55 8.25 8.23 3k2gB1 ILE 59 HA 0.03 0.09 0.47 -0.75 4.18 4.02 3k2gB1 ILE 59 HB -0.10 -0.02 0.12 -0.04 1.89 1.85 3k2gB1 ILE 59 HG12 -0.10 0.05 -0.04 -0.04 1.49 1.36 3k2gB1 ILE 59 HG13 0.05 -0.07 -0.05 -0.04 1.21 1.09 3k2gB1 ILE 59 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 3k2gB1 ILE 59 HD13 -0.53 0.01 -0.03 -0.04 0.88 0.29 3k2gB1 SER 60 H 0.04 0.24 0.20 -0.55 8.46 8.40 3k2gB1 SER 60 HA 0.09 0.21 0.74 -0.75 4.49 4.77 3k2gB1 SER 60 HB2 0.04 -0.05 0.08 -0.04 3.95 3.98 3k2gB1 SER 60 HB3 0.04 0.13 -0.18 -0.04 3.93 3.88 3k2gB1 ILE 61 H 0.05 0.22 0.13 -0.55 8.25 8.10 3k2gB1 ILE 61 HA 0.04 0.14 0.34 -0.75 4.18 3.94 3k2gB1 ILE 61 HB 0.03 0.07 0.13 -0.04 1.89 2.08 3k2gB1 ILE 61 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.37 3k2gB1 ILE 61 HG13 0.02 0.05 0.08 -0.04 1.21 1.33 3k2gB1 ILE 61 HG23 0.02 0.00 -0.01 -0.04 0.93 0.91 3k2gB1 ILE 61 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 3k2gB1 GLU 62 H 0.04 0.05 -0.37 -0.55 8.60 7.77 3k2gB1 GLU 62 HA 0.03 0.11 0.41 -0.75 4.29 4.08 3k2gB1 GLU 62 HB2 0.04 0.01 -0.01 -0.04 2.09 2.09 3k2gB1 GLU 62 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 3k2gB1 GLU 62 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 3k2gB1 GLU 62 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 3k2gB1 ILE 63 H 0.04 0.52 -0.21 -0.55 8.25 8.04 3k2gB1 ILE 63 HA 0.05 0.22 1.07 -0.75 4.18 4.77 3k2gB1 ILE 63 HB 0.02 -0.04 0.15 -0.04 1.89 1.98 3k2gB1 ILE 63 HG12 0.03 -0.02 0.09 -0.04 1.49 1.56 3k2gB1 ILE 63 HG13 -0.00 0.02 -0.17 -0.04 1.21 1.02 3k2gB1 ILE 63 HG23 0.13 -0.00 -0.16 -0.04 0.93 0.86 3k2gB1 ILE 63 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 3k2gB1 LEU 64 H 0.02 0.37 -0.11 -0.55 8.37 8.10 3k2gB1 LEU 64 HA -0.03 0.07 0.37 -0.75 4.35 4.00 3k2gB1 LEU 64 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 3k2gB1 LEU 64 HB3 0.00 0.06 0.00 -0.04 1.64 1.66 3k2gB1 LEU 64 HG 0.03 -0.03 0.03 -0.04 1.64 1.62 3k2gB1 LEU 64 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 3k2gB1 LEU 64 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 3k2gB1 SER 65 H 0.01 0.13 -0.19 -0.55 8.46 7.86 3k2gB1 SER 65 HA 0.00 0.12 0.38 -0.75 4.49 4.25 3k2gB1 SER 65 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 3k2gB1 SER 65 HB3 0.02 -0.04 0.06 -0.04 3.93 3.92 3k2gB1 GLU 66 H 0.01 0.09 -0.20 -0.55 8.60 7.95 3k2gB1 GLU 66 HA -0.00 0.05 0.36 -0.75 4.29 3.93 3k2gB1 GLU 66 HB2 -0.00 0.10 0.12 -0.04 2.09 2.26 3k2gB1 GLU 66 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.91 3k2gB1 GLU 66 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 3k2gB1 GLU 66 HG3 0.11 -0.00 0.03 -0.04 2.34 2.44 3k2gB1 LEU 67 H -0.05 0.43 -0.21 -0.55 8.37 7.98 3k2gB1 LEU 67 HA -0.12 0.07 0.29 -0.75 4.35 3.84 3k2gB1 LEU 67 HB2 -0.12 0.10 0.11 -0.04 1.64 1.68 3k2gB1 LEU 67 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.34 3k2gB1 LEU 67 HG -0.07 0.17 0.00 -0.04 1.64 1.70 3k2gB1 LEU 67 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.71 3k2gB1 LEU 67 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 3k2gB1 ARG 68 H -0.09 0.57 -0.17 -0.55 8.46 8.22 3k2gB1 ARG 68 HA -0.30 0.00 0.39 -0.75 4.34 3.68 3k2gB1 ARG 68 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 3k2gB1 ARG 68 HB3 0.10 -0.01 0.07 -0.04 1.80 1.91 3k2gB1 ARG 68 HG2 0.05 -0.04 0.00 -0.04 1.67 1.64 3k2gB1 ARG 68 HG3 -0.02 0.24 0.05 -0.04 1.67 1.90 3k2gB1 ARG 68 HD2 0.11 0.03 -0.03 -0.04 3.22 3.29 3k2gB1 ARG 68 HD3 0.08 -0.00 -0.05 -0.04 3.22 3.21 3k2gB1 GLN 69 H -0.04 0.36 -0.53 -0.55 8.47 7.72 3k2gB1 GLN 69 HA 0.11 0.07 0.81 -0.75 4.36 4.59 3k2gB1 GLN 69 HB2 0.02 0.06 0.06 -0.04 2.15 2.26 3k2gB1 GLN 69 HB3 0.07 -0.09 0.16 -0.04 2.02 2.12 3k2gB1 GLN 69 HG2 -0.00 0.24 0.06 -0.04 2.40 2.66 3k2gB1 GLN 69 HG3 -0.00 -0.11 -0.00 -0.04 2.39 2.24 3k2gB1 GLN 69 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 3k2gB1 GLN 69 HE22 0.01 0.26 0.01 -0.04 7.69 7.93 3k2gB1 ASP 70 H -0.11 0.47 -0.32 -0.55 8.40 7.90 3k2gB1 ASP 70 HA -0.08 -0.10 0.60 -0.75 4.63 4.30 3k2gB1 ASP 70 HB2 0.02 0.17 -0.03 -0.04 2.71 2.83 3k2gB1 ASP 70 HB3 -0.02 0.03 0.06 -0.04 2.70 2.72 3k2gB1 PRO 71 HA -0.32 0.08 0.47 -0.51 4.44 4.16 3k2gB1 PRO 71 HB2 -0.62 -0.03 0.01 -0.04 2.28 1.60 3k2gB1 PRO 71 HB3 -0.65 0.02 0.03 -0.04 2.02 1.37 3k2gB1 PRO 71 HG2 -0.72 0.01 -0.00 -0.04 2.03 1.27 3k2gB1 PRO 71 HG3 -0.90 0.11 0.07 -0.04 2.03 1.27 3k2gB1 PRO 71 HD2 -0.37 -0.05 0.13 -0.04 3.68 3.35 3k2gB1 PRO 71 HD3 -0.31 0.29 -0.01 -0.04 3.65 3.58 3k2gB1 PHE 72 H -0.08 0.07 -0.20 -0.55 8.34 7.57 3k2gB1 PHE 72 HA 0.12 0.16 0.47 -0.75 4.62 4.61 3k2gB1 PHE 72 HB2 0.09 -0.09 0.05 -0.04 3.15 3.16 3k2gB1 PHE 72 HB3 0.16 0.17 0.20 -0.04 3.06 3.55 3k2gB1 PHE 72 HD2 0.16 -0.05 -0.06 -0.04 7.28 7.29 3k2gB1 PHE 72 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 3k2gB1 PHE 72 HZ 0.08 0.01 -0.06 -0.04 7.32 7.31 3k2gB1 VAL 73 H 0.07 0.45 -0.47 -0.55 8.24 7.74 3k2gB1 VAL 73 HA 0.06 0.24 0.53 -0.75 4.13 4.20 3k2gB1 VAL 73 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 3k2gB1 VAL 73 HG13 -0.02 0.05 -0.14 -0.04 0.97 0.82 3k2gB1 VAL 73 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 3k2gB1 ASN 74 H 0.11 0.24 -0.10 -0.55 8.53 8.23 3k2gB1 ASN 74 HA 0.12 0.32 0.84 -0.75 4.76 5.29 3k2gB1 ASN 74 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 3k2gB1 ASN 74 HB3 -0.02 -0.10 0.16 -0.04 2.79 2.79 3k2gB1 ASN 74 HD21 0.00 0.51 -0.10 -0.04 7.03 7.41 3k2gB1 ASN 74 HD22 -0.02 0.45 0.08 -0.04 7.74 8.21 3k2gB1 LYS 75 H -0.02 0.66 0.31 -0.55 8.42 8.81 3k2gB1 LYS 75 HA -0.13 0.05 0.41 -0.75 4.32 3.89 3k2gB1 LYS 75 HB2 -0.20 0.09 0.19 -0.04 1.87 1.91 3k2gB1 LYS 75 HB3 -0.26 -0.07 0.02 -0.04 1.79 1.44 3k2gB1 LYS 75 HG2 -1.23 -0.05 0.05 -0.04 1.46 0.19 3k2gB1 LYS 75 HG3 -0.78 0.18 0.13 -0.04 1.46 0.95 3k2gB1 LYS 75 HD2 -0.41 0.03 0.03 -0.04 1.69 1.30 3k2gB1 LYS 75 HD3 -0.52 -0.07 0.02 -0.04 1.68 1.07 3k2gB1 LYS 75 HE2 -1.99 -0.01 -0.00 -0.04 2.99 0.95 3k2gB1 LYS 75 HE3 -1.37 0.03 -0.02 -0.04 2.99 1.59 3k2gB1 HIS 76 H 0.05 0.25 -0.13 -0.55 8.41 8.03 3k2gB1 HIS 76 HA -0.08 0.07 0.38 -0.75 4.63 4.25 3k2gB1 HIS 76 HB2 -0.08 0.08 0.05 -0.04 3.26 3.27 3k2gB1 HIS 76 HB3 -0.10 0.06 0.05 -0.04 3.20 3.17 3k2gB1 HIS 76 HD2 -0.06 0.03 0.08 -0.04 6.97 6.98 3k2gB1 HIS 76 HE1 -0.05 0.05 0.05 -0.04 7.75 7.76 3k2gB1 ASN 77 H -0.06 0.20 -0.51 -0.55 8.53 7.62 3k2gB1 ASN 77 HA -0.36 -0.01 0.52 -0.75 4.76 4.16 3k2gB1 ASN 77 HB2 -0.15 -0.06 0.05 -0.04 2.88 2.68 3k2gB1 ASN 77 HB3 -0.08 0.30 0.12 -0.04 2.79 3.10 3k2gB1 ASN 77 HD21 -0.36 -0.07 -0.09 -0.04 7.03 6.48 3k2gB1 ASN 77 HD22 -0.17 0.38 -0.01 -0.04 7.74 7.90 3k2gB1 ILE 78 H -0.00 0.36 -0.18 -0.55 8.25 7.87 3k2gB1 ILE 78 HA 0.01 0.12 0.50 -0.75 4.18 4.05 3k2gB1 ILE 78 HB 0.22 -0.07 -0.07 -0.04 1.89 1.93 3k2gB1 ILE 78 HG12 0.07 0.17 0.11 -0.04 1.49 1.79 3k2gB1 ILE 78 HG13 0.06 -0.10 -0.02 -0.04 1.21 1.12 3k2gB1 ILE 78 HG23 0.37 0.04 -0.09 -0.04 0.93 1.21 3k2gB1 ILE 78 HD13 0.22 0.00 -0.02 -0.04 0.88 1.04 3k2gB1 ALA 79 H -0.09 0.44 -0.33 -0.55 8.40 7.87 3k2gB1 ALA 79 HA 0.02 -0.02 0.34 -0.75 4.34 3.92 3k2gB1 ALA 79 HB3 -0.01 0.05 -0.00 -0.04 1.41 1.41 3k2gB1 LEU 80 H 0.02 0.28 -0.02 -0.55 8.37 8.11 3k2gB1 LEU 80 HA 0.01 0.07 0.67 -0.75 4.35 4.34 3k2gB1 LEU 80 HB2 0.07 -0.14 0.00 -0.04 1.64 1.53 3k2gB1 LEU 80 HB3 0.08 0.12 -0.15 -0.04 1.64 1.65 3k2gB1 LEU 80 HG 0.02 0.00 -0.50 -0.04 1.64 1.12 3k2gB1 LEU 80 HD13 0.15 0.00 -0.47 -0.04 0.93 0.57 3k2gB1 LEU 80 HD23 0.02 0.03 -0.42 -0.04 0.89 0.47 3k2gB1 ASP 81 H 0.02 0.20 0.07 -0.55 8.40 8.14 3k2gB1 ASP 81 HA 0.03 0.24 0.92 -0.75 4.63 5.06 3k2gB1 ASP 81 HB2 0.03 -0.04 0.13 -0.04 2.71 2.79 3k2gB1 ASP 81 HB3 0.02 0.07 -0.12 -0.04 2.70 2.63 3k2gB1 ASP 82 H 0.06 0.15 0.04 -0.55 8.40 8.09 3k2gB1 ASP 82 HA 0.05 0.21 0.99 -0.75 4.63 5.13 3k2gB1 ASP 82 HB2 0.08 0.10 0.09 -0.04 2.71 2.94 3k2gB1 ASP 82 HB3 0.08 -0.00 0.22 -0.04 2.70 2.95 3k2gB1 LEU 83 H 0.04 0.29 0.08 -0.55 8.37 8.24 3k2gB1 LEU 83 HA 0.04 0.16 0.33 -0.75 4.35 4.12 3k2gB1 LEU 83 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 3k2gB1 LEU 83 HB3 0.03 -0.01 0.05 -0.04 1.64 1.66 3k2gB1 LEU 83 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 3k2gB1 LEU 83 HD13 0.02 0.03 -0.04 -0.04 0.93 0.91 3k2gB1 LEU 83 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 3k2gB1 ASP 84 H 0.03 0.09 -0.09 -0.55 8.40 7.89 3k2gB1 ASP 84 HA 0.03 0.16 0.44 -0.75 4.63 4.50 3k2gB1 ASP 84 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 3k2gB1 ASP 84 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 3k2gB1 LEU 85 H 0.04 0.09 -0.31 -0.55 8.37 7.65 3k2gB1 LEU 85 HA 0.03 0.08 0.46 -0.75 4.35 4.16 3k2gB1 LEU 85 HB2 0.04 -0.02 0.08 -0.04 1.64 1.69 3k2gB1 LEU 85 HB3 0.07 0.13 0.11 -0.04 1.64 1.92 3k2gB1 LEU 85 HG 0.06 0.02 -0.19 -0.04 1.64 1.49 3k2gB1 LEU 85 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.87 3k2gB1 LEU 85 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 3k2gB1 ALA 86 H 0.07 0.43 -0.12 -0.55 8.40 8.23 3k2gB1 ALA 86 HA 0.17 0.02 0.38 -0.75 4.34 4.16 3k2gB1 ALA 86 HB3 0.07 0.06 0.09 -0.04 1.41 1.59 3k2gB1 ILE 87 H 0.05 0.48 -0.22 -0.55 8.25 8.00 3k2gB1 ILE 87 HA 0.03 0.07 0.35 -0.75 4.18 3.87 3k2gB1 ILE 87 HB 0.03 0.06 0.14 -0.04 1.89 2.08 3k2gB1 ILE 87 HG12 0.02 0.04 0.02 -0.04 1.49 1.52 3k2gB1 ILE 87 HG13 0.02 0.06 0.04 -0.04 1.21 1.30 3k2gB1 ILE 87 HG23 0.02 0.00 -0.20 -0.04 0.93 0.72 3k2gB1 ILE 87 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 3k2gB1 ALA 88 H 0.05 0.38 -0.19 -0.55 8.40 8.09 3k2gB1 ALA 88 HA 0.04 0.08 0.48 -0.75 4.34 4.19 3k2gB1 ALA 88 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3k2gB1 GLU 89 H 0.10 0.75 -0.05 -0.55 8.60 8.86 3k2gB1 GLU 89 HA 0.11 -0.03 0.46 -0.75 4.29 4.08 3k2gB1 GLU 89 HB2 0.28 0.19 0.17 -0.04 2.09 2.68 3k2gB1 GLU 89 HB3 0.21 -0.14 0.06 -0.04 1.99 2.07 3k2gB1 GLU 89 HG2 0.06 0.11 0.08 -0.04 2.34 2.54 3k2gB1 GLU 89 HG3 0.07 0.01 -0.04 -0.04 2.34 2.33 3k2gB1 VAL 90 H 0.13 0.66 -0.17 -0.55 8.24 8.31 3k2gB1 VAL 90 HA 0.11 -0.02 0.47 -0.75 4.13 3.94 3k2gB1 VAL 90 HB 0.02 0.12 0.09 -0.04 2.12 2.30 3k2gB1 VAL 90 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 3k2gB1 VAL 90 HG23 -0.28 0.02 -0.04 -0.04 0.95 0.62 3k2gB1 LYS 91 H 0.08 0.45 -0.24 -0.55 8.42 8.16 3k2gB1 LYS 91 HA 0.05 0.10 0.42 -0.75 4.32 4.14 3k2gB1 LYS 91 HB2 0.05 0.13 0.18 -0.04 1.87 2.18 3k2gB1 LYS 91 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 3k2gB1 LYS 91 HG2 0.02 0.05 0.11 -0.04 1.46 1.61 3k2gB1 LYS 91 HG3 0.04 0.31 0.13 -0.04 1.46 1.90 3k2gB1 LYS 91 HD2 0.03 -0.10 0.00 -0.04 1.69 1.58 3k2gB1 LYS 91 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 3k2gB1 LYS 91 HE2 0.01 0.23 0.06 -0.04 2.99 3.25 3k2gB1 LYS 91 HE3 0.02 -0.06 -0.12 -0.04 2.99 2.78 3k2gB1 GLN 92 H 0.13 0.29 -0.58 -0.55 8.47 7.76 3k2gB1 GLN 92 HA 0.08 0.06 0.43 -0.75 4.36 4.18 3k2gB1 GLN 92 HB2 0.16 0.18 0.15 -0.04 2.15 2.60 3k2gB1 GLN 92 HB3 0.13 -0.06 -0.00 -0.04 2.02 2.04 3k2gB1 GLN 92 HG2 0.07 -0.01 0.03 -0.04 2.40 2.45 3k2gB1 GLN 92 HG3 0.08 0.17 0.08 -0.04 2.39 2.68 3k2gB1 GLN 92 HE21 0.03 -0.13 0.00 -0.04 6.97 6.84 3k2gB1 GLN 92 HE22 0.05 0.08 -0.05 -0.04 7.69 7.73 3k2gB1 PHE 93 H 0.29 0.30 -0.22 -0.55 8.34 8.16 3k2gB1 PHE 93 HA 0.09 -0.00 0.36 -0.75 4.62 4.31 3k2gB1 PHE 93 HB2 0.16 -0.11 -0.07 -0.04 3.15 3.09 3k2gB1 PHE 93 HB3 0.05 0.22 0.11 -0.04 3.06 3.40 3k2gB1 PHE 93 HD2 0.09 -0.03 -0.08 -0.04 7.28 7.21 3k2gB1 PHE 93 HE2 0.18 0.07 -0.15 -0.04 7.38 7.44 3k2gB1 PHE 93 HZ 0.21 0.07 -0.21 -0.04 7.32 7.35 3k2gB1 ALA 94 H 0.09 0.42 -0.12 -0.55 8.40 8.25 3k2gB1 ALA 94 HA -0.28 0.29 0.41 -0.75 4.34 4.00 3k2gB1 ALA 94 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3k2gB1 ALA 95 H 0.00 0.39 -0.44 -0.55 8.40 7.81 3k2gB1 ALA 95 HA -0.04 -0.00 0.38 -0.75 4.34 3.93 3k2gB1 ALA 95 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 3k2gB1 VAL 96 H -0.08 0.37 -0.50 -0.55 8.24 7.48 3k2gB1 VAL 96 HA -0.08 0.15 0.91 -0.75 4.13 4.36 3k2gB1 VAL 96 HB -0.07 -0.04 0.17 -0.04 2.12 2.13 3k2gB1 VAL 96 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 3k2gB1 VAL 96 HG23 0.02 0.02 0.07 -0.04 0.95 1.01 3k2gB1 GLY 97 H -0.18 0.54 -0.27 -0.55 8.43 7.97 3k2gB1 GLY 97 HA2 -0.18 -0.01 0.30 -0.51 4.01 3.61 3k2gB1 GLY 97 HA3 -0.28 0.08 0.73 -0.51 4.01 4.02 3k2gB1 GLY 98 H -0.60 0.42 -0.05 -0.55 8.43 7.65 3k2gB1 GLY 98 HA2 -0.75 0.06 0.36 -0.51 4.01 3.17 3k2gB1 GLY 98 HA3 -2.34 -0.09 0.02 -0.51 4.01 1.09 3k2gB1 ARG 99 H -0.05 0.56 0.38 -0.55 8.46 8.80 3k2gB1 ARG 99 HA -0.07 0.15 1.01 -0.75 4.34 4.68 3k2gB1 ARG 99 HB2 0.02 0.31 0.13 -0.04 1.90 2.33 3k2gB1 ARG 99 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.81 3k2gB1 ARG 99 HG2 -0.05 -0.02 -0.11 -0.04 1.67 1.45 3k2gB1 ARG 99 HG3 -0.04 0.12 0.04 -0.04 1.67 1.75 3k2gB1 ARG 99 HD2 0.03 0.03 0.07 -0.04 3.22 3.31 3k2gB1 ARG 99 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3k2gB1 SER 100 H 0.19 0.36 0.32 -0.55 8.46 8.78 3k2gB1 SER 100 HA 0.08 0.24 1.06 -0.75 4.49 5.11 3k2gB1 SER 100 HB2 0.06 -0.03 -0.09 -0.04 3.95 3.84 3k2gB1 SER 100 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 3k2gB1 ILE 101 H 0.04 0.79 0.35 -0.55 8.25 8.88 3k2gB1 ILE 101 HA 0.02 0.18 0.97 -0.75 4.18 4.60 3k2gB1 ILE 101 HB -0.04 -0.03 -0.01 -0.04 1.89 1.76 3k2gB1 ILE 101 HG12 -0.23 0.04 -0.05 -0.04 1.49 1.21 3k2gB1 ILE 101 HG13 0.17 -0.01 -0.53 -0.04 1.21 0.80 3k2gB1 ILE 101 HG23 -0.13 -0.02 -0.26 -0.04 0.93 0.48 3k2gB1 ILE 101 HD13 -0.23 -0.03 -0.13 -0.04 0.88 0.45 3k2gB1 VAL 102 H -0.01 0.75 0.32 -0.55 8.24 8.75 3k2gB1 VAL 102 HA -0.01 0.07 0.91 -0.75 4.13 4.35 3k2gB1 VAL 102 HB 0.01 0.08 -0.02 -0.04 2.12 2.15 3k2gB1 VAL 102 HG13 0.03 -0.02 -0.28 -0.04 0.97 0.66 3k2gB1 VAL 102 HG23 0.16 0.00 -0.18 -0.04 0.95 0.88 3k2gB1 ASP 103 H -0.06 0.69 0.24 -0.55 8.40 8.73 3k2gB1 ASP 103 HA -0.20 0.47 1.10 -0.75 4.63 5.25 3k2gB1 ASP 103 HB2 -0.07 -0.07 0.02 -0.04 2.71 2.55 3k2gB1 ASP 103 HB3 -0.05 0.06 0.21 -0.04 2.70 2.87 3k2gB1 PRO 104 HA -0.12 0.22 0.51 -0.51 4.44 4.54 3k2gB1 PRO 104 HB2 -0.21 -0.03 -0.01 -0.04 2.28 1.98 3k2gB1 PRO 104 HB3 -0.27 0.02 -0.18 -0.04 2.02 1.55 3k2gB1 PRO 104 HG2 -0.68 -0.05 -0.18 -0.04 2.03 1.08 3k2gB1 PRO 104 HG3 -1.45 0.00 -0.09 -0.04 2.03 0.45 3k2gB1 PRO 104 HD2 -0.58 0.23 0.19 -0.04 3.68 3.48 3k2gB1 PRO 104 HD3 -0.38 0.29 0.02 -0.04 3.65 3.54 3k2gB1 THR 105 H -0.06 0.05 -0.51 -0.55 8.28 7.22 3k2gB1 THR 105 HA 0.06 -0.03 0.35 -0.75 4.39 4.02 3k2gB1 THR 105 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 3k2gB1 THR 105 HG23 0.02 0.02 -0.32 -0.04 1.22 0.89 3k2gB1 CYS 106 H -0.10 0.04 0.06 -0.55 8.50 7.95 3k2gB1 CYS 106 HA -0.05 0.28 0.82 -0.75 4.58 4.88 3k2gB1 CYS 106 HB2 -0.08 0.02 -0.09 -0.04 2.97 2.78 3k2gB1 CYS 106 HB3 -0.05 0.23 -0.38 -0.04 2.97 2.74 3k2gB1 ARG 107 H -0.13 0.52 0.19 -0.55 8.46 8.48 3k2gB1 ARG 107 HA -0.02 -0.05 0.54 -0.75 4.34 4.05 3k2gB1 ARG 107 HB2 -0.41 0.06 0.14 -0.04 1.90 1.65 3k2gB1 ARG 107 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.72 3k2gB1 ARG 107 HG2 -0.12 -0.01 0.08 -0.04 1.67 1.58 3k2gB1 ARG 107 HG3 -0.29 0.08 0.15 -0.04 1.67 1.57 3k2gB1 ARG 107 HD2 -0.94 -0.02 -0.03 -0.04 3.22 2.18 3k2gB1 ARG 107 HD3 -0.10 -0.04 0.02 -0.04 3.22 3.06 3k2gB1 GLY 108 H 0.06 0.07 0.25 -0.55 8.43 8.26 3k2gB1 GLY 108 HA2 0.10 0.04 0.50 -0.51 4.01 4.14 3k2gB1 GLY 108 HA3 0.17 0.24 0.87 -0.51 4.01 4.77 3k2gB1 ILE 109 H 0.04 0.38 -0.22 -0.55 8.25 7.90 3k2gB1 ILE 109 HA 0.11 0.37 1.16 -0.75 4.18 5.06 3k2gB1 ILE 109 HB -0.07 -0.05 0.18 -0.04 1.89 1.91 3k2gB1 ILE 109 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.20 3k2gB1 ILE 109 HG13 -0.07 0.05 -0.12 -0.04 1.21 1.03 3k2gB1 ILE 109 HG23 0.10 0.01 -0.12 -0.04 0.93 0.88 3k2gB1 ILE 109 HD13 -0.54 -0.01 -0.01 -0.04 0.88 0.29 3k2gB1 GLY 110 H 0.03 -0.02 0.02 -0.55 8.43 7.91 3k2gB1 GLY 110 HA2 0.03 0.00 0.20 -0.51 4.01 3.73 3k2gB1 GLY 110 HA3 0.03 0.09 0.60 -0.51 4.01 4.22 3k2gB1 ARG 111 H 0.00 0.09 -0.05 -0.55 8.46 7.95 3k2gB1 ARG 111 HA 0.01 0.10 0.32 -0.75 4.34 4.02 3k2gB1 ARG 111 HB2 -0.02 0.16 -0.30 -0.04 1.90 1.70 3k2gB1 ARG 111 HB3 -0.02 -0.18 -0.06 -0.04 1.80 1.50 3k2gB1 ARG 111 HG2 -0.01 -0.16 -0.26 -0.04 1.67 1.20 3k2gB1 ARG 111 HG3 -0.01 0.15 -0.03 -0.04 1.67 1.73 3k2gB1 ARG 111 HD2 -0.03 0.14 0.01 -0.04 3.22 3.30 3k2gB1 ARG 111 HD3 -0.04 0.15 -0.01 -0.04 3.22 3.29 3k2gB1 ASP 112 H 0.01 0.21 0.07 -0.55 8.40 8.14 3k2gB1 ASP 112 HA 0.00 0.20 0.76 -0.75 4.63 4.84 3k2gB1 ASP 112 HB2 0.01 0.17 -0.24 -0.04 2.71 2.61 3k2gB1 ASP 112 HB3 0.01 -0.06 0.16 -0.04 2.70 2.77 3k2gB1 PRO 113 HA -0.01 0.11 0.43 -0.51 4.44 4.47 3k2gB1 PRO 113 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 3k2gB1 PRO 113 HB3 -0.01 0.15 0.05 -0.04 2.02 2.16 3k2gB1 PRO 113 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 3k2gB1 PRO 113 HG3 -0.00 0.18 -0.05 -0.04 2.03 2.12 3k2gB1 PRO 113 HD2 -0.00 0.12 0.16 -0.04 3.68 3.91 3k2gB1 PRO 113 HD3 -0.01 0.20 -0.05 -0.04 3.65 3.75 3k2gB1 VAL 114 H 0.00 0.13 -0.22 -0.55 8.24 7.60 3k2gB1 VAL 114 HA 0.00 0.14 0.44 -0.75 4.13 3.95 3k2gB1 VAL 114 HB 0.01 -0.06 0.07 -0.04 2.12 2.09 3k2gB1 VAL 114 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3k2gB1 VAL 114 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 3k2gB1 LYS 115 H 0.01 0.13 -0.15 -0.55 8.42 7.85 3k2gB1 LYS 115 HA 0.01 0.02 0.39 -0.75 4.32 3.99 3k2gB1 LYS 115 HB2 0.01 0.16 0.12 -0.04 1.87 2.12 3k2gB1 LYS 115 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 3k2gB1 LYS 115 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3k2gB1 LYS 115 HG3 0.01 -0.05 0.04 -0.04 1.46 1.43 3k2gB1 LYS 115 HD2 0.02 0.09 -0.01 -0.04 1.69 1.75 3k2gB1 LYS 115 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3k2gB1 LYS 115 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3k2gB1 LYS 115 HE3 0.02 0.05 -0.02 -0.04 2.99 3.01 3k2gB1 LEU 116 H 0.00 0.46 -0.10 -0.55 8.37 8.19 3k2gB1 LEU 116 HA -0.01 0.00 0.35 -0.75 4.35 3.94 3k2gB1 LEU 116 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 3k2gB1 LEU 116 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.61 3k2gB1 LEU 116 HG -0.00 0.10 -0.01 -0.04 1.64 1.69 3k2gB1 LEU 116 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 3k2gB1 LEU 116 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3k2gB1 ARG 117 H -0.00 0.49 -0.27 -0.55 8.46 8.11 3k2gB1 ARG 117 HA -0.01 0.05 0.43 -0.75 4.34 4.06 3k2gB1 ARG 117 HB2 -0.00 0.11 0.20 -0.04 1.90 2.17 3k2gB1 ARG 117 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.71 3k2gB1 ARG 117 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 3k2gB1 ARG 117 HG3 -0.01 0.03 0.09 -0.04 1.67 1.74 3k2gB1 ARG 117 HD2 -0.00 -0.08 -0.00 -0.04 3.22 3.09 3k2gB1 ARG 117 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.13 3k2gB1 ARG 118 H 0.00 0.40 -0.15 -0.55 8.46 8.16 3k2gB1 ARG 118 HA 0.00 0.03 0.46 -0.75 4.34 4.08 3k2gB1 ARG 118 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 3k2gB1 ARG 118 HB3 0.01 0.11 0.17 -0.04 1.80 2.04 3k2gB1 ARG 118 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 3k2gB1 ARG 118 HG3 0.01 -0.01 0.04 -0.04 1.67 1.66 3k2gB1 ARG 118 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3k2gB1 ARG 118 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 3k2gB1 ILE 119 H 0.00 0.54 -0.16 -0.55 8.25 8.08 3k2gB1 ILE 119 HA 0.00 -0.03 0.38 -0.75 4.18 3.78 3k2gB1 ILE 119 HB -0.01 0.16 0.13 -0.04 1.89 2.13 3k2gB1 ILE 119 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.34 3k2gB1 ILE 119 HG13 0.01 0.22 0.01 -0.04 1.21 1.41 3k2gB1 ILE 119 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3k2gB1 ILE 119 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 3k2gB1 SER 120 H -0.01 0.64 -0.02 -0.55 8.46 8.53 3k2gB1 SER 120 HA -0.01 0.16 0.45 -0.75 4.49 4.33 3k2gB1 SER 120 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 3k2gB1 SER 120 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.99 3k2gB1 ALA 121 H -0.00 0.56 -0.24 -0.55 8.40 8.17 3k2gB1 ALA 121 HA -0.00 0.04 0.42 -0.75 4.34 4.04 3k2gB1 ALA 121 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 3k2gB1 GLU 122 H 0.00 0.59 -0.06 -0.55 8.60 8.59 3k2gB1 GLU 122 HA 0.00 0.08 0.57 -0.75 4.29 4.19 3k2gB1 GLU 122 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 3k2gB1 GLU 122 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 3k2gB1 GLU 122 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 3k2gB1 GLU 122 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 3k2gB1 THR 123 H 0.00 0.42 -0.19 -0.55 8.28 7.96 3k2gB1 THR 123 HA 0.01 0.14 0.87 -0.75 4.39 4.66 3k2gB1 THR 123 HB 0.02 -0.06 -0.03 -0.04 4.32 4.22 3k2gB1 THR 123 HG23 0.02 0.01 0.01 -0.04 1.22 1.21 3k2gB1 GLY 124 H -0.00 0.49 -0.06 -0.55 8.43 8.32 3k2gB1 GLY 124 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 3k2gB1 GLY 124 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 3k2gB1 VAL 125 H 0.01 -0.06 -0.34 -0.55 8.24 7.30 3k2gB1 VAL 125 HA 0.01 0.31 0.69 -0.75 4.13 4.39 3k2gB1 VAL 125 HB 0.03 -0.14 -0.10 -0.04 2.12 1.87 3k2gB1 VAL 125 HG13 0.12 0.02 -0.47 -0.04 0.97 0.60 3k2gB1 VAL 125 HG23 0.05 0.04 -0.25 -0.04 0.95 0.75 3k2gB1 GLN 126 H 0.01 0.74 0.37 -0.55 8.47 9.04 3k2gB1 GLN 126 HA -0.02 -0.02 0.52 -0.75 4.36 4.08 3k2gB1 GLN 126 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 3k2gB1 GLN 126 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.89 3k2gB1 GLN 126 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.24 3k2gB1 GLN 126 HG3 -0.01 0.12 0.13 -0.04 2.39 2.59 3k2gB1 GLN 126 HE21 -0.03 0.32 -0.14 -0.04 6.97 7.08 3k2gB1 GLN 126 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.51 3k2gB1 VAL 127 H -0.03 0.11 0.21 -0.55 8.24 7.98 3k2gB1 VAL 127 HA -0.03 0.41 1.17 -0.75 4.13 4.92 3k2gB1 VAL 127 HB -0.02 -0.09 0.13 -0.04 2.12 2.09 3k2gB1 VAL 127 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 3k2gB1 VAL 127 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.75 3k2gB1 VAL 128 H -0.04 0.64 0.31 -0.55 8.24 8.61 3k2gB1 VAL 128 HA -0.05 0.20 0.72 -0.75 4.13 4.24 3k2gB1 VAL 128 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 3k2gB1 VAL 128 HG13 0.04 0.04 -0.06 -0.04 0.97 0.95 3k2gB1 VAL 128 HG23 -0.23 0.04 -0.19 -0.04 0.95 0.53 3k2gB1 GLY 130 HA2 -0.01 0.07 0.17 -0.51 4.01 3.73 3k2gB1 GLY 130 HA3 -0.04 0.04 0.19 -0.51 4.01 3.69 3k2gB1 ALA 131 H -0.03 -0.25 0.27 -0.55 8.40 7.85 3k2gB1 ALA 131 HA -0.06 0.06 0.54 -0.75 4.34 4.12 3k2gB1 ALA 131 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 3k2gB1 GLY 132 H -0.16 0.08 0.17 -0.55 8.43 7.98 3k2gB1 GLY 132 HA2 -0.15 0.01 0.33 -0.51 4.01 3.69 3k2gB1 GLY 132 HA3 -0.03 0.22 0.72 -0.51 4.01 4.41 3k2gB1 TYR 133 H 0.14 0.15 0.17 -0.55 8.29 8.20 3k2gB1 TYR 133 HA 0.09 0.23 0.94 -0.75 4.56 5.06 3k2gB1 TYR 133 HB2 0.06 -0.03 0.10 -0.04 3.06 3.14 3k2gB1 TYR 133 HB3 0.07 0.09 0.02 -0.04 2.98 3.11 3k2gB1 TYR 133 HD2 0.05 0.06 -0.04 -0.04 7.15 7.18 3k2gB1 TYR 133 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.77 3k2gB1 TYR 134 H 0.33 0.25 0.12 -0.55 8.29 8.44 3k2gB1 TYR 134 HA 0.05 0.11 0.74 -0.75 4.56 4.71 3k2gB1 TYR 134 HB2 0.08 0.09 -0.00 -0.04 3.06 3.19 3k2gB1 TYR 134 HB3 0.15 0.03 0.08 -0.04 2.98 3.20 3k2gB1 TYR 134 HD2 0.13 0.16 -0.06 -0.04 7.15 7.34 3k2gB1 TYR 134 HE2 -0.40 0.02 -0.11 -0.04 6.85 6.33 3k2gB1 LEU 135 H -0.84 0.16 0.06 -0.55 8.37 7.21 3k2gB1 LEU 135 HA -0.14 0.04 0.28 -0.75 4.35 3.77 3k2gB1 LEU 135 HB2 0.15 0.06 -0.01 -0.04 1.64 1.80 3k2gB1 LEU 135 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 3k2gB1 LEU 135 HG -1.38 0.06 -0.02 -0.04 1.64 0.25 3k2gB1 LEU 135 HD13 -0.27 0.03 -0.07 -0.04 0.93 0.59 3k2gB1 LEU 135 HD23 -0.27 0.01 -0.33 -0.04 0.89 0.26 3k2gB1 ALA 136 H -0.03 0.03 0.10 -0.55 8.40 7.95 3k2gB1 ALA 136 HA -0.01 0.14 0.32 -0.75 4.34 4.04 3k2gB1 ALA 136 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 3k2gB1 SER 137 H -0.09 0.03 -0.11 -0.55 8.46 7.74 3k2gB1 SER 137 HA -0.15 0.05 0.29 -0.75 4.49 3.93 3k2gB1 SER 137 HB2 -0.43 0.12 0.07 -0.04 3.95 3.67 3k2gB1 SER 137 HB3 -0.23 -0.04 0.08 -0.04 3.93 3.70 3k2gB1 SER 138 H -0.03 0.37 -0.81 -0.55 8.46 7.45 3k2gB1 SER 138 HA -0.10 0.19 0.74 -0.75 4.49 4.56 3k2gB1 SER 138 HB2 0.26 0.10 0.02 -0.04 3.95 4.29 3k2gB1 SER 138 HB3 0.25 -0.09 -0.11 -0.04 3.93 3.94 3k2gB1 PRO 140 HA 0.03 -0.00 0.17 -0.51 4.44 4.13 3k2gB1 PRO 140 HB2 0.07 -0.18 0.03 -0.04 2.28 2.15 3k2gB1 PRO 140 HB3 0.07 -0.01 0.13 -0.04 2.02 2.16 3k2gB1 PRO 140 HG2 0.27 -0.02 0.01 -0.04 2.03 2.25 3k2gB1 PRO 140 HG3 0.13 0.06 0.22 -0.04 2.03 2.39 3k2gB1 PRO 140 HD2 0.14 -0.07 -0.04 -0.04 3.68 3.67 3k2gB1 PRO 140 HD3 0.24 0.14 -1.08 -0.04 3.65 2.91 3k2gB1 GLU 141 H 0.00 0.18 0.11 -0.55 8.60 8.34 3k2gB1 GLU 141 HA -0.03 0.13 0.43 -0.75 4.29 4.07 3k2gB1 GLU 141 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 3k2gB1 GLU 141 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.04 3k2gB1 GLU 141 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 3k2gB1 GLU 141 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 3k2gB1 THR 142 H 0.00 0.07 -0.18 -0.55 8.28 7.62 3k2gB1 THR 142 HA -0.01 0.09 0.38 -0.75 4.39 4.09 3k2gB1 THR 142 HB 0.01 0.02 0.08 -0.04 4.32 4.38 3k2gB1 THR 142 HG23 0.04 0.00 -0.05 -0.04 1.22 1.18 3k2gB1 ALA 143 H -0.08 0.30 -0.41 -0.55 8.40 7.67 3k2gB1 ALA 143 HA -0.20 0.00 0.35 -0.75 4.34 3.74 3k2gB1 ALA 143 HB3 -0.45 0.05 0.06 -0.04 1.41 1.04 3k2gB1 ALA 144 H -0.07 0.35 -0.53 -0.55 8.40 7.60 3k2gB1 ALA 144 HA -0.07 0.05 0.47 -0.75 4.34 4.04 3k2gB1 ALA 144 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 3k2gB1 ARG 145 H -0.04 0.31 -0.12 -0.55 8.46 8.06 3k2gB1 ARG 145 HA -0.02 0.10 0.59 -0.75 4.34 4.25 3k2gB1 ARG 145 HB2 -0.02 0.10 0.11 -0.04 1.90 2.06 3k2gB1 ARG 145 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 3k2gB1 ARG 145 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.62 3k2gB1 ARG 145 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 3k2gB1 ARG 145 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 3k2gB1 ARG 145 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3k2gB1 LEU 146 H -0.05 0.14 -0.29 -0.55 8.37 7.62 3k2gB1 LEU 146 HA -0.01 -0.04 0.43 -0.75 4.35 3.98 3k2gB1 LEU 146 HB2 -0.08 0.14 0.04 -0.04 1.64 1.70 3k2gB1 LEU 146 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 3k2gB1 LEU 146 HG -0.04 0.14 0.00 -0.04 1.64 1.70 3k2gB1 LEU 146 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3k2gB1 LEU 146 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 3k2gB1 SER 147 H 0.01 -0.01 0.20 -0.55 8.46 8.12 3k2gB1 SER 147 HA -0.00 0.27 0.68 -0.75 4.49 4.68 3k2gB1 SER 147 HB2 0.00 -0.00 0.20 -0.04 3.95 4.11 3k2gB1 SER 147 HB3 0.00 0.16 0.13 -0.04 3.93 4.18 3k2gB1 ALA 148 H 0.01 0.20 0.18 -0.55 8.40 8.24 3k2gB1 ALA 148 HA 0.03 0.19 0.44 -0.75 4.34 4.24 3k2gB1 ALA 148 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3k2gB1 ASP 149 H 0.02 0.08 -0.10 -0.55 8.40 7.85 3k2gB1 ASP 149 HA 0.03 0.18 0.48 -0.75 4.63 4.56 3k2gB1 ASP 149 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 3k2gB1 ASP 149 HB3 0.02 0.08 0.01 -0.04 2.70 2.76 3k2gB1 ASP 150 H 0.02 0.02 -0.29 -0.55 8.40 7.61 3k2gB1 ASP 150 HA 0.03 0.10 0.42 -0.75 4.63 4.43 3k2gB1 ASP 150 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 3k2gB1 ASP 150 HB3 0.03 0.06 0.05 -0.04 2.70 2.81 3k2gB1 ILE 151 H 0.05 0.46 -0.27 -0.55 8.25 7.94 3k2gB1 ILE 151 HA 0.16 0.01 0.42 -0.75 4.18 4.02 3k2gB1 ILE 151 HB 0.09 0.16 0.17 -0.04 1.89 2.26 3k2gB1 ILE 151 HG12 0.18 -0.07 -0.01 -0.04 1.49 1.54 3k2gB1 ILE 151 HG13 0.05 0.08 -0.06 -0.04 1.21 1.23 3k2gB1 ILE 151 HG23 0.21 0.00 -0.10 -0.04 0.93 1.00 3k2gB1 ILE 151 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 3k2gB1 ALA 152 H 0.05 0.37 -0.15 -0.55 8.40 8.13 3k2gB1 ALA 152 HA 0.04 0.11 0.43 -0.75 4.34 4.16 3k2gB1 ALA 152 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 3k2gB1 ASP 153 H 0.04 0.53 -0.18 -0.55 8.40 8.25 3k2gB1 ASP 153 HA 0.02 0.05 0.39 -0.75 4.63 4.33 3k2gB1 ASP 153 HB2 0.03 0.09 0.19 -0.04 2.71 2.98 3k2gB1 ASP 153 HB3 0.02 -0.04 0.03 -0.04 2.70 2.66 3k2gB1 GLU 154 H 0.05 0.44 -0.22 -0.55 8.60 8.32 3k2gB1 GLU 154 HA 0.03 0.00 0.43 -0.75 4.29 3.99 3k2gB1 GLU 154 HB2 0.06 0.12 0.15 -0.04 2.09 2.38 3k2gB1 GLU 154 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 3k2gB1 GLU 154 HG2 0.06 -0.06 0.05 -0.04 2.34 2.34 3k2gB1 GLU 154 HG3 0.08 0.41 0.15 -0.04 2.34 2.93 3k2gB1 ILE 155 H 0.03 0.48 -0.15 -0.55 8.25 8.05 3k2gB1 ILE 155 HA -0.01 -0.02 0.46 -0.75 4.18 3.86 3k2gB1 ILE 155 HB 0.02 0.15 0.17 -0.04 1.89 2.19 3k2gB1 ILE 155 HG12 -0.02 -0.12 -0.01 -0.04 1.49 1.31 3k2gB1 ILE 155 HG13 0.02 0.08 0.08 -0.04 1.21 1.35 3k2gB1 ILE 155 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3k2gB1 ILE 155 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.77 3k2gB1 VAL 156 H 0.02 0.56 -0.08 -0.55 8.24 8.19 3k2gB1 VAL 156 HA 0.01 0.09 0.42 -0.75 4.13 3.90 3k2gB1 VAL 156 HB 0.02 0.04 0.15 -0.04 2.12 2.28 3k2gB1 VAL 156 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3k2gB1 VAL 156 HG23 0.02 0.06 0.02 -0.04 0.95 1.01 3k2gB1 ALA 157 H 0.01 0.48 -0.21 -0.55 8.40 8.14 3k2gB1 ALA 157 HA 0.01 0.02 0.49 -0.75 4.34 4.10 3k2gB1 ALA 157 HB3 0.01 0.02 0.15 -0.04 1.41 1.56 3k2gB1 GLU 158 H 0.00 0.35 -0.21 -0.55 8.60 8.20 3k2gB1 GLU 158 HA 0.00 0.36 0.58 -0.75 4.29 4.47 3k2gB1 GLU 158 HB2 -0.01 0.09 0.10 -0.04 2.09 2.24 3k2gB1 GLU 158 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.96 3k2gB1 GLU 158 HG2 -0.01 -0.02 0.15 -0.04 2.34 2.42 3k2gB1 GLU 158 HG3 -0.01 0.43 0.22 -0.04 2.34 2.94 3k2gB1 ALA 159 H 0.01 0.29 -0.30 -0.55 8.40 7.85 3k2gB1 ALA 159 HA 0.01 0.09 0.64 -0.75 4.34 4.32 3k2gB1 ALA 159 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3k2gB1 LEU 160 H 0.01 0.21 -0.12 -0.55 8.37 7.92 3k2gB1 LEU 160 HA 0.01 0.22 0.93 -0.75 4.35 4.76 3k2gB1 LEU 160 HB2 0.01 -0.06 0.07 -0.04 1.64 1.61 3k2gB1 LEU 160 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 3k2gB1 LEU 160 HG 0.01 0.08 -0.03 -0.04 1.64 1.66 3k2gB1 LEU 160 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3k2gB1 LEU 160 HD23 0.02 0.05 -0.31 -0.04 0.89 0.61 3k2gB1 GLU 161 H 0.01 0.45 0.09 -0.55 8.60 8.60 3k2gB1 GLU 161 HA 0.00 0.16 0.96 -0.75 4.29 4.66 3k2gB1 GLU 161 HB2 0.01 0.07 0.26 -0.04 2.09 2.38 3k2gB1 GLU 161 HB3 0.00 -0.10 0.02 -0.04 1.99 1.87 3k2gB1 GLU 161 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.24 3k2gB1 GLU 161 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 3k2gB1 GLY 162 H 0.00 0.40 0.28 -0.55 8.43 8.57 3k2gB1 GLY 162 HA2 -0.00 0.22 0.01 -0.51 4.01 3.73 3k2gB1 GLY 162 HA3 0.00 0.14 0.44 -0.51 4.01 4.09 3k2gB1 THR 163 H -0.00 0.21 0.09 -0.55 8.28 8.03 3k2gB1 THR 163 HA -0.00 0.11 1.07 -0.75 4.39 4.81 3k2gB1 THR 163 HB -0.01 -0.03 0.01 -0.04 4.32 4.25 3k2gB1 THR 163 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 3k2gB1 ASP 164 H -0.00 0.17 0.17 -0.55 8.40 8.19 3k2gB1 ASP 164 HA 0.00 0.01 0.37 -0.75 4.63 4.26 3k2gB1 ASP 164 HB2 -0.00 0.02 -0.13 -0.04 2.71 2.56 3k2gB1 ASP 164 HB3 0.00 0.02 0.22 -0.04 2.70 2.90 3k2gB1 GLY 165 H 0.00 0.11 -0.24 -0.55 8.43 7.76 3k2gB1 GLY 165 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 3k2gB1 GLY 165 HA3 0.00 0.06 0.50 -0.51 4.01 4.06 3k2gB1 THR 166 H 0.00 0.55 -0.41 -0.55 8.28 7.86 3k2gB1 THR 166 HA 0.00 0.18 0.88 -0.75 4.39 4.70 3k2gB1 THR 166 HB -0.00 0.00 0.02 -0.04 4.32 4.30 3k2gB1 THR 166 HG23 -0.00 0.11 0.06 -0.04 1.22 1.34 3k2gB1 ASP 167 H -0.00 0.13 0.15 -0.55 8.40 8.13 3k2gB1 ASP 167 HA -0.00 0.27 0.84 -0.75 4.63 4.99 3k2gB1 ASP 167 HB2 -0.00 0.13 0.19 -0.04 2.71 2.99 3k2gB1 ASP 167 HB3 -0.00 -0.07 0.05 -0.04 2.70 2.64 3k2gB1 ALA 168 H -0.00 -0.12 -0.18 -0.55 8.40 7.55 3k2gB1 ALA 168 HA -0.01 0.19 0.58 -0.75 4.34 4.35 3k2gB1 ALA 168 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 3k2gB1 ARG 169 H -0.01 0.22 0.15 -0.55 8.46 8.27 3k2gB1 ARG 169 HA -0.00 0.22 0.83 -0.75 4.34 4.64 3k2gB1 ARG 169 HB2 -0.00 -0.04 -0.01 -0.04 1.90 1.80 3k2gB1 ARG 169 HB3 0.00 0.14 0.01 -0.04 1.80 1.92 3k2gB1 ARG 169 HG2 0.00 -0.10 -0.75 -0.04 1.67 0.78 3k2gB1 ARG 169 HG3 -0.00 0.06 -0.49 -0.04 1.67 1.20 3k2gB1 ARG 169 HD2 0.01 0.26 -0.28 -0.04 3.22 3.17 3k2gB1 ARG 169 HD3 0.00 0.10 -0.58 -0.04 3.22 2.70 3k2gB1 ILE 170 H 0.00 0.37 0.04 -0.55 8.25 8.10 3k2gB1 ILE 170 HA -0.00 0.07 0.55 -0.75 4.18 4.04 3k2gB1 ILE 170 HB 0.01 0.05 0.01 -0.04 1.89 1.92 3k2gB1 ILE 170 HG12 0.01 0.03 -0.45 -0.04 1.49 1.03 3k2gB1 ILE 170 HG13 0.02 0.02 -0.29 -0.04 1.21 0.91 3k2gB1 ILE 170 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 3k2gB1 ILE 170 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 3k2gB1 GLY 171 H 0.02 0.08 0.23 -0.55 8.43 8.21 3k2gB1 GLY 171 HA2 0.04 0.23 0.87 -0.51 4.01 4.65 3k2gB1 GLY 171 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 3k2gB1 LEU 172 H 0.05 0.13 0.11 -0.55 8.37 8.12 3k2gB1 LEU 172 HA 0.07 0.24 0.58 -0.75 4.35 4.49 3k2gB1 LEU 172 HB2 0.12 0.14 -0.12 -0.04 1.64 1.75 3k2gB1 LEU 172 HB3 0.10 -0.08 -0.26 -0.04 1.64 1.37 3k2gB1 LEU 172 HG -0.02 0.02 -0.56 -0.04 1.64 1.04 3k2gB1 LEU 172 HD13 -0.08 0.01 -0.27 -0.04 0.93 0.54 3k2gB1 LEU 172 HD23 -0.03 -0.04 -0.39 -0.04 0.89 0.39 3k2gB1 ILE 173 H 0.00 0.80 0.08 -0.55 8.25 8.58 3k2gB1 ILE 173 HA 0.00 0.04 0.75 -0.75 4.18 4.22 3k2gB1 ILE 173 HB 0.01 0.11 0.25 -0.04 1.89 2.22 3k2gB1 ILE 173 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.22 3k2gB1 ILE 173 HG13 0.02 0.11 -0.21 -0.04 1.21 1.09 3k2gB1 ILE 173 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 3k2gB1 ILE 173 HD13 0.02 0.00 -0.25 -0.04 0.88 0.62 3k2gB1 GLY 174 H -0.01 -0.36 0.17 -0.55 8.43 7.69 3k2gB1 GLY 174 HA2 0.02 -0.01 0.17 -0.51 4.01 3.67 3k2gB1 GLY 174 HA3 -0.01 0.21 0.93 -0.51 4.01 4.64 3k2gB1 GLU 175 H 0.04 0.05 0.21 -0.55 8.60 8.35 3k2gB1 GLU 175 HA 0.11 0.04 0.22 -0.75 4.29 3.91 3k2gB1 GLU 175 HB2 -0.07 -0.04 0.12 -0.04 2.09 2.06 3k2gB1 GLU 175 HB3 -0.03 0.55 0.60 -0.04 1.99 3.07 3k2gB1 GLU 175 HG2 -0.23 -0.05 -0.00 -0.04 2.34 2.01 3k2gB1 GLU 175 HG3 0.23 -0.14 -0.03 -0.04 2.34 2.36 3k2gB1 ILE 176 H 0.09 0.12 0.24 -0.55 8.25 8.15 3k2gB1 ILE 176 HA 0.14 0.31 0.64 -0.75 4.18 4.51 3k2gB1 ILE 176 HB 0.06 -0.02 0.14 -0.04 1.89 2.03 3k2gB1 ILE 176 HG12 0.05 -0.04 0.13 -0.04 1.49 1.58 3k2gB1 ILE 176 HG13 0.05 0.02 0.03 -0.04 1.21 1.27 3k2gB1 ILE 176 HG23 0.08 0.01 -0.12 -0.04 0.93 0.87 3k2gB1 ILE 176 HD13 0.06 0.01 -0.07 -0.04 0.88 0.84 3k2gB1 GLY 177 H 0.15 0.50 0.32 -0.55 8.43 8.86 3k2gB1 GLY 177 HA2 -0.17 0.05 0.32 -0.51 4.01 3.71 3k2gB1 GLY 177 HA3 -0.20 -0.19 -0.16 -0.51 4.01 2.95 3k2gB1 VAL 178 H 0.03 0.37 0.06 -0.55 8.24 8.16 3k2gB1 VAL 178 HA -0.22 -0.02 0.75 -0.75 4.13 3.89 3k2gB1 VAL 178 HB -0.16 0.30 0.18 -0.04 2.12 2.40 3k2gB1 VAL 178 HG13 -0.92 -0.02 -0.10 -0.04 0.97 -0.11 3k2gB1 VAL 178 HG23 -0.21 0.02 -0.26 -0.04 0.95 0.46 3k2gB1 SER 179 H -0.11 -0.03 0.11 -0.55 8.46 7.89 3k2gB1 SER 179 HA -0.03 0.28 0.69 -0.75 4.49 4.69 3k2gB1 SER 179 HB2 -0.04 0.07 0.18 -0.04 3.95 4.12 3k2gB1 SER 179 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 3k2gB1 SER 180 H -0.15 0.19 0.17 -0.55 8.46 8.12 3k2gB1 SER 180 HA -0.40 0.15 0.40 -0.75 4.49 3.89 3k2gB1 SER 180 HB2 -1.74 0.07 0.09 -0.04 3.95 2.33 3k2gB1 SER 180 HB3 -1.07 0.04 0.12 -0.04 3.93 2.98 3k2gB1 ASP 181 H -0.10 -0.12 -0.40 -0.55 8.40 7.23 3k2gB1 ASP 181 HA -0.05 0.23 0.59 -0.75 4.63 4.65 3k2gB1 ASP 181 HB2 -0.02 -0.15 0.00 -0.04 2.71 2.50 3k2gB1 ASP 181 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.66 3k2gB1 PHE 182 H 0.02 0.06 -0.28 -0.55 8.34 7.60 3k2gB1 PHE 182 HA -0.02 -0.07 0.32 -0.75 4.62 4.10 3k2gB1 PHE 182 HB2 -0.04 0.08 -0.26 -0.04 3.15 2.90 3k2gB1 PHE 182 HB3 -0.02 0.10 0.08 -0.04 3.06 3.17 3k2gB1 PHE 182 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.10 3k2gB1 PHE 182 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.15 3k2gB1 PHE 182 HZ 0.02 0.05 -0.08 -0.04 7.32 7.26 3k2gB1 THR 183 H 0.10 -0.10 -0.06 -0.55 8.28 7.67 3k2gB1 THR 183 HA 0.04 0.25 0.33 -0.75 4.39 4.26 3k2gB1 THR 183 HB 0.01 0.01 0.16 -0.04 4.32 4.46 3k2gB1 THR 183 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 3k2gB1 ALA 184 H 0.01 0.19 0.19 -0.55 8.40 8.24 3k2gB1 ALA 184 HA -0.01 0.16 0.44 -0.75 4.34 4.18 3k2gB1 ALA 184 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3k2gB1 GLU 185 H 0.01 0.04 -0.17 -0.55 8.60 7.94 3k2gB1 GLU 185 HA -0.00 0.16 0.43 -0.75 4.29 4.13 3k2gB1 GLU 185 HB2 -0.00 -0.11 0.04 -0.04 2.09 1.98 3k2gB1 GLU 185 HB3 -0.03 0.13 -0.01 -0.04 1.99 2.04 3k2gB1 GLU 185 HG2 -0.03 0.07 0.01 -0.04 2.34 2.35 3k2gB1 GLU 185 HG3 -0.03 0.10 0.02 -0.04 2.34 2.40 3k2gB1 GLU 186 H 0.07 -0.01 -0.26 -0.55 8.60 7.85 3k2gB1 GLU 186 HA 0.06 0.16 0.44 -0.75 4.29 4.20 3k2gB1 GLU 186 HB2 0.18 0.07 0.04 -0.04 2.09 2.34 3k2gB1 GLU 186 HB3 0.02 0.31 0.15 -0.04 1.99 2.43 3k2gB1 GLU 186 HG2 0.00 0.13 0.03 -0.04 2.34 2.46 3k2gB1 GLU 186 HG3 0.03 -0.12 0.07 -0.04 2.34 2.29 3k2gB1 GLU 187 H 0.16 0.44 -0.29 -0.55 8.60 8.35 3k2gB1 GLU 187 HA 0.36 0.08 0.39 -0.75 4.29 4.36 3k2gB1 GLU 187 HB2 -0.03 0.09 0.03 -0.04 2.09 2.14 3k2gB1 GLU 187 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 3k2gB1 GLU 187 HG2 0.00 -0.03 -0.15 -0.04 2.34 2.12 3k2gB1 GLU 187 HG3 -0.06 0.01 0.01 -0.04 2.34 2.27 3k2gB1 LYS 188 H 0.05 0.51 -0.13 -0.55 8.42 8.29 3k2gB1 LYS 188 HA 0.03 -0.01 0.45 -0.75 4.32 4.04 3k2gB1 LYS 188 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 3k2gB1 LYS 188 HB3 0.01 0.15 0.16 -0.04 1.79 2.08 3k2gB1 LYS 188 HG2 0.01 -0.04 -0.24 -0.04 1.46 1.16 3k2gB1 LYS 188 HG3 0.01 -0.14 0.07 -0.04 1.46 1.36 3k2gB1 LYS 188 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 3k2gB1 LYS 188 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3k2gB1 LYS 188 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 3k2gB1 LYS 188 HE3 -0.05 -0.06 -0.16 -0.04 2.99 2.68 3k2gB1 SER 189 H 0.06 0.55 -0.19 -0.55 8.46 8.33 3k2gB1 SER 189 HA 0.09 -0.03 0.41 -0.75 4.49 4.22 3k2gB1 SER 189 HB2 0.07 -0.00 0.10 -0.04 3.95 4.07 3k2gB1 SER 189 HB3 0.09 0.17 0.21 -0.04 3.93 4.36 3k2gB1 LEU 190 H 0.11 0.61 -0.15 -0.55 8.37 8.39 3k2gB1 LEU 190 HA 0.08 0.03 0.41 -0.75 4.35 4.11 3k2gB1 LEU 190 HB2 0.10 0.07 0.06 -0.04 1.64 1.83 3k2gB1 LEU 190 HB3 0.16 0.06 0.11 -0.04 1.64 1.93 3k2gB1 LEU 190 HG 0.09 -0.03 -0.21 -0.04 1.64 1.46 3k2gB1 LEU 190 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 3k2gB1 LEU 190 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 3k2gB1 ARG 191 H 0.08 0.55 -0.18 -0.55 8.46 8.36 3k2gB1 ARG 191 HA 0.05 0.08 0.45 -0.75 4.34 4.16 3k2gB1 ARG 191 HB2 0.04 0.03 0.20 -0.04 1.90 2.14 3k2gB1 ARG 191 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 3k2gB1 ARG 191 HG2 0.04 0.01 0.01 -0.04 1.67 1.69 3k2gB1 ARG 191 HG3 0.05 0.28 0.07 -0.04 1.67 2.03 3k2gB1 ARG 191 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.09 3k2gB1 ARG 191 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 3k2gB1 GLY 192 H 0.06 0.57 -0.10 -0.55 8.43 8.41 3k2gB1 GLY 192 HA2 0.04 -0.00 0.43 -0.51 4.01 3.97 3k2gB1 GLY 192 HA3 0.06 0.06 0.39 -0.51 4.01 4.01 3k2gB1 ALA 193 H 0.07 0.45 -0.24 -0.55 8.40 8.14 3k2gB1 ALA 193 HA 0.05 0.01 0.43 -0.75 4.34 4.07 3k2gB1 ALA 193 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 3k2gB1 ALA 194 H 0.05 0.56 -0.11 -0.55 8.40 8.35 3k2gB1 ALA 194 HA 0.03 0.06 0.43 -0.75 4.34 4.11 3k2gB1 ALA 194 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 3k2gB1 ARG 195 H 0.04 0.49 -0.19 -0.55 8.46 8.25 3k2gB1 ARG 195 HA 0.02 0.13 0.48 -0.75 4.34 4.22 3k2gB1 ARG 195 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 3k2gB1 ARG 195 HB3 0.02 -0.07 0.06 -0.04 1.80 1.76 3k2gB1 ARG 195 HG2 0.02 0.06 0.07 -0.04 1.67 1.78 3k2gB1 ARG 195 HG3 0.03 0.26 0.12 -0.04 1.67 2.04 3k2gB1 ARG 195 HD2 0.03 -0.09 -0.13 -0.04 3.22 2.98 3k2gB1 ARG 195 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3k2gB1 ALA 196 H 0.03 0.41 -0.33 -0.55 8.40 7.96 3k2gB1 ALA 196 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 3k2gB1 ALA 196 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 3k2gB1 GLN 197 H 0.03 0.33 -0.35 -0.55 8.47 7.93 3k2gB1 GLN 197 HA 0.02 0.07 0.41 -0.75 4.36 4.11 3k2gB1 GLN 197 HB2 0.03 0.02 0.12 -0.04 2.15 2.29 3k2gB1 GLN 197 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 3k2gB1 GLN 197 HG2 0.03 0.39 0.01 -0.04 2.40 2.78 3k2gB1 GLN 197 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.28 3k2gB1 GLN 197 HE21 0.03 -0.10 -0.10 -0.04 6.97 6.76 3k2gB1 GLN 197 HE22 0.03 0.50 -0.19 -0.04 7.69 7.99 3k2gB1 VAL 198 H 0.02 0.40 -0.20 -0.55 8.24 7.92 3k2gB1 VAL 198 HA 0.01 0.04 0.41 -0.75 4.13 3.84 3k2gB1 VAL 198 HB 0.01 0.05 0.14 -0.04 2.12 2.29 3k2gB1 VAL 198 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 3k2gB1 VAL 198 HG23 0.02 0.10 -0.12 -0.04 0.95 0.91 3k2gB1 ARG 199 H 0.01 0.47 -0.12 -0.55 8.46 8.27 3k2gB1 ARG 199 HA -0.00 0.01 0.41 -0.75 4.34 4.01 3k2gB1 ARG 199 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 3k2gB1 ARG 199 HB3 0.01 -0.04 -0.00 -0.04 1.80 1.72 3k2gB1 ARG 199 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.58 3k2gB1 ARG 199 HG3 0.01 0.10 0.07 -0.04 1.67 1.81 3k2gB1 ARG 199 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.06 3k2gB1 ARG 199 HD3 0.02 0.00 -0.15 -0.04 3.22 3.05 3k2gB1 THR 200 H 0.01 0.64 -0.07 -0.55 8.28 8.32 3k2gB1 THR 200 HA 0.01 0.29 0.68 -0.75 4.39 4.62 3k2gB1 THR 200 HB 0.03 -0.05 0.08 -0.04 4.32 4.34 3k2gB1 THR 200 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 3k2gB1 GLY 201 H 0.01 0.53 -0.10 -0.55 8.43 8.33 3k2gB1 GLY 201 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 3k2gB1 GLY 201 HA3 0.04 -0.06 0.54 -0.51 4.01 4.02 3k2gB1 LEU 202 H 0.03 -0.01 -0.23 -0.55 8.37 7.61 3k2gB1 LEU 202 HA 0.05 0.21 0.69 -0.75 4.35 4.55 3k2gB1 LEU 202 HB2 0.03 -0.12 -0.10 -0.04 1.64 1.41 3k2gB1 LEU 202 HB3 0.05 0.08 -0.15 -0.04 1.64 1.58 3k2gB1 LEU 202 HG 0.05 -0.08 -0.20 -0.04 1.64 1.38 3k2gB1 LEU 202 HD13 0.04 -0.02 -0.31 -0.04 0.93 0.60 3k2gB1 LEU 202 HD23 0.08 0.07 -0.14 -0.04 0.89 0.86 3k2gB1 PRO 203 HA 0.01 0.21 0.56 -0.51 4.44 4.70 3k2gB1 PRO 203 HB2 -0.23 -0.17 0.02 -0.04 2.28 1.86 3k2gB1 PRO 203 HB3 -0.23 0.15 0.11 -0.04 2.02 2.01 3k2gB1 PRO 203 HG2 -0.51 -0.00 0.04 -0.04 2.03 1.52 3k2gB1 PRO 203 HG3 -0.14 0.24 0.20 -0.04 2.03 2.28 3k2gB1 PRO 203 HD2 0.08 0.18 0.29 -0.04 3.68 4.20 3k2gB1 PRO 203 HD3 0.07 0.16 0.33 -0.04 3.65 4.16 3k2gB1 LEU 204 H 0.01 0.79 0.37 -0.55 8.37 8.99 3k2gB1 LEU 204 HA -0.00 0.26 0.86 -0.75 4.35 4.72 3k2gB1 LEU 204 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 3k2gB1 LEU 204 HB3 0.03 0.03 0.12 -0.04 1.64 1.78 3k2gB1 LEU 204 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 3k2gB1 LEU 204 HD13 0.03 0.05 0.01 -0.04 0.93 0.97 3k2gB1 LEU 204 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.77 3k2gB1 VAL 206 HA 0.04 -0.29 0.43 -0.75 4.13 3.56 3k2gB1 VAL 206 HB -0.04 0.01 0.03 -0.04 2.12 2.08 3k2gB1 VAL 206 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 3k2gB1 VAL 206 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 3k2gB1 HIS 207 H 0.16 0.44 0.15 -0.55 8.41 8.62 3k2gB1 HIS 207 HA -0.09 0.03 0.52 -0.75 4.63 4.34 3k2gB1 HIS 207 HB2 0.28 0.00 -0.08 -0.04 3.26 3.41 3k2gB1 HIS 207 HB3 0.10 0.07 -0.10 -0.04 3.20 3.23 3k2gB1 HIS 207 HD2 -0.07 0.01 -0.42 -0.04 6.97 6.44 3k2gB1 HIS 207 HE1 -0.12 -0.02 -0.07 -0.04 7.75 7.50 3k2gB1 LEU 208 H -0.36 0.22 0.15 -0.55 8.37 7.83 3k2gB1 LEU 208 HA -0.10 0.17 0.80 -0.75 4.35 4.46 3k2gB1 LEU 208 HB2 -0.15 0.34 0.12 -0.04 1.64 1.90 3k2gB1 LEU 208 HB3 -0.06 -0.08 -0.15 -0.04 1.64 1.31 3k2gB1 LEU 208 HG -0.13 0.11 -0.14 -0.04 1.64 1.43 3k2gB1 LEU 208 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.72 3k2gB1 LEU 208 HD23 -0.07 -0.03 -0.18 -0.04 0.89 0.57 3k2gB1 PRO 209 HA 0.11 0.12 0.80 -0.51 4.44 4.96 3k2gB1 PRO 209 HB2 0.30 -0.03 0.13 -0.04 2.28 2.65 3k2gB1 PRO 209 HB3 0.07 -0.10 0.11 -0.04 2.02 2.05 3k2gB1 PRO 209 HG2 0.09 -0.08 -0.01 -0.04 2.03 1.98 3k2gB1 PRO 209 HG3 -0.07 0.04 -0.35 -0.04 2.03 1.60 3k2gB1 PRO 209 HD2 -0.03 0.06 0.02 -0.04 3.68 3.68 3k2gB1 PRO 209 HD3 -0.05 0.45 0.01 -0.04 3.65 4.03 3k2gB1 GLY 210 H -0.04 0.41 -0.16 -0.55 8.43 8.10 3k2gB1 GLY 210 HA2 -0.13 0.20 0.44 -0.51 4.01 4.02 3k2gB1 GLY 210 HA3 -0.38 0.12 0.35 -0.51 4.01 3.60 3k2gB1 TRP 211 H 0.48 -0.03 -0.42 -0.55 7.97 7.46 3k2gB1 TRP 211 HA -0.08 0.20 0.15 -0.75 4.62 4.13 3k2gB1 TRP 211 HB2 -0.06 -0.08 -0.01 -0.04 3.23 3.03 3k2gB1 TRP 211 HB3 -0.22 0.02 0.11 -0.04 3.23 3.10 3k2gB1 TRP 211 HD1 -0.04 0.03 0.05 -0.04 7.22 7.22 3k2gB1 TRP 211 HE1 0.06 0.41 0.01 -0.04 10.20 10.64 3k2gB1 TRP 211 HE3 0.01 -0.08 -0.03 -0.04 7.59 7.45 3k2gB1 TRP 211 HZ2 0.11 0.04 -0.49 -0.04 7.44 7.06 3k2gB1 TRP 211 HZ3 -0.13 -0.01 -0.03 -0.04 7.13 6.93 3k2gB1 TRP 211 HH2 0.15 0.03 -0.11 -0.04 7.19 7.23 3k2gB1 PHE 212 H 0.24 0.48 -0.56 -0.55 8.34 7.95 3k2gB1 PHE 212 HA 0.02 0.17 0.83 -0.75 4.62 4.89 3k2gB1 PHE 212 HB2 0.04 0.13 0.07 -0.04 3.15 3.35 3k2gB1 PHE 212 HB3 0.03 -0.17 0.15 -0.04 3.06 3.03 3k2gB1 PHE 212 HD2 0.09 -0.05 -0.05 -0.04 7.28 7.23 3k2gB1 PHE 212 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 3k2gB1 PHE 212 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 3k2gB1 ARG 213 H 0.17 0.12 0.03 -0.55 8.46 8.22 3k2gB1 ARG 213 HA -0.17 0.27 0.87 -0.75 4.34 4.55 3k2gB1 ARG 213 HB2 -0.09 -0.03 0.17 -0.04 1.90 1.92 3k2gB1 ARG 213 HB3 -0.45 -0.03 0.16 -0.04 1.80 1.44 3k2gB1 ARG 213 HG2 -0.23 -0.04 -0.48 -0.04 1.67 0.89 3k2gB1 ARG 213 HG3 -0.27 -0.03 -0.04 -0.04 1.67 1.29 3k2gB1 ARG 213 HD2 -1.46 -0.10 0.02 -0.04 3.22 1.64 3k2gB1 ARG 213 HD3 -0.99 0.20 -0.00 -0.04 3.22 2.39 3k2gB1 LEU 214 H 0.14 0.29 -0.11 -0.55 8.37 8.16 3k2gB1 LEU 214 HA 0.17 0.17 0.77 -0.75 4.35 4.71 3k2gB1 LEU 214 HB2 0.04 0.10 -0.03 -0.04 1.64 1.71 3k2gB1 LEU 214 HB3 0.14 -0.02 0.08 -0.04 1.64 1.81 3k2gB1 LEU 214 HG 0.11 -0.10 -0.07 -0.04 1.64 1.54 3k2gB1 LEU 214 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.84 3k2gB1 LEU 214 HD23 0.16 0.03 -0.05 -0.04 0.89 0.98 3k2gB1 ALA 215 H 0.26 0.17 -0.21 -0.55 8.40 8.07 3k2gB1 ALA 215 HA -0.02 0.11 0.31 -0.75 4.34 3.98 3k2gB1 ALA 215 HB3 -0.20 0.06 -0.01 -0.04 1.41 1.22 3k2gB1 HIS 216 H 0.16 0.16 -0.20 -0.55 8.41 7.98 3k2gB1 HIS 216 HA -0.01 0.15 0.43 -0.75 4.63 4.44 3k2gB1 HIS 216 HB2 0.09 -0.01 0.04 -0.04 3.26 3.34 3k2gB1 HIS 216 HB3 0.03 0.02 -0.05 -0.04 3.20 3.16 3k2gB1 HIS 216 HD2 0.15 -0.02 -0.02 -0.04 6.97 7.03 3k2gB1 HIS 216 HE1 -0.09 0.18 -0.29 -0.04 7.75 7.51 3k2gB1 ARG 217 H 0.18 0.16 -0.30 -0.55 8.46 7.95 3k2gB1 ARG 217 HA 0.11 0.05 0.44 -0.75 4.34 4.19 3k2gB1 ARG 217 HB2 0.13 -0.03 0.08 -0.04 1.90 2.04 3k2gB1 ARG 217 HB3 0.25 0.15 0.10 -0.04 1.80 2.27 3k2gB1 ARG 217 HG2 0.19 0.01 -0.21 -0.04 1.67 1.61 3k2gB1 ARG 217 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 3k2gB1 ARG 217 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3k2gB1 ARG 217 HD3 0.26 0.02 -0.03 -0.04 3.22 3.42 3k2gB1 VAL 218 H 0.13 0.42 -0.21 -0.55 8.24 8.03 3k2gB1 VAL 218 HA 0.22 -0.00 0.38 -0.75 4.13 3.98 3k2gB1 VAL 218 HB 0.00 0.14 0.14 -0.04 2.12 2.36 3k2gB1 VAL 218 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.69 3k2gB1 VAL 218 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.75 3k2gB1 LEU 219 H 0.02 0.60 -0.07 -0.55 8.37 8.37 3k2gB1 LEU 219 HA 0.01 0.05 0.38 -0.75 4.35 4.04 3k2gB1 LEU 219 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 3k2gB1 LEU 219 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 3k2gB1 LEU 219 HG -0.11 0.11 0.01 -0.04 1.64 1.61 3k2gB1 LEU 219 HD13 -0.15 0.00 -0.04 -0.04 0.93 0.70 3k2gB1 LEU 219 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 3k2gB1 ASP 220 H 0.07 0.46 -0.33 -0.55 8.40 8.06 3k2gB1 ASP 220 HA 0.04 0.03 0.40 -0.75 4.63 4.34 3k2gB1 ASP 220 HB2 0.06 0.13 0.18 -0.04 2.71 3.04 3k2gB1 ASP 220 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.61 3k2gB1 LEU 221 H 0.08 0.45 -0.29 -0.55 8.37 8.07 3k2gB1 LEU 221 HA 0.03 -0.00 0.44 -0.75 4.35 4.06 3k2gB1 LEU 221 HB2 0.07 -0.01 0.09 -0.04 1.64 1.76 3k2gB1 LEU 221 HB3 0.13 0.18 0.14 -0.04 1.64 2.05 3k2gB1 LEU 221 HG 0.04 -0.06 -0.02 -0.04 1.64 1.56 3k2gB1 LEU 221 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 3k2gB1 LEU 221 HD23 0.08 -0.00 -0.46 -0.04 0.89 0.47 3k2gB1 VAL 222 H 0.05 0.57 -0.05 -0.55 8.24 8.26 3k2gB1 VAL 222 HA 0.04 -0.01 0.36 -0.75 4.13 3.76 3k2gB1 VAL 222 HB 0.02 0.07 0.06 -0.04 2.12 2.24 3k2gB1 VAL 222 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 3k2gB1 VAL 222 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 3k2gB1 GLU 223 H 0.03 0.54 -0.40 -0.55 8.60 8.22 3k2gB1 GLU 223 HA 0.02 0.14 0.44 -0.75 4.29 4.14 3k2gB1 GLU 223 HB2 0.02 0.09 0.11 -0.04 2.09 2.26 3k2gB1 GLU 223 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 3k2gB1 GLU 223 HG2 0.01 -0.05 -0.15 -0.04 2.34 2.11 3k2gB1 GLU 223 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3k2gB1 GLU 224 H 0.02 0.58 0.01 -0.55 8.60 8.67 3k2gB1 GLU 224 HA 0.01 0.04 0.45 -0.75 4.29 4.04 3k2gB1 GLU 224 HB2 0.01 -0.09 0.14 -0.04 2.09 2.11 3k2gB1 GLU 224 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 3k2gB1 GLU 224 HG2 0.02 0.16 0.23 -0.04 2.34 2.71 3k2gB1 GLU 224 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 3k2gB1 GLU 225 H 0.02 0.33 -0.68 -0.55 8.60 7.72 3k2gB1 GLU 225 HA 0.02 0.06 0.70 -0.75 4.29 4.31 3k2gB1 GLU 225 HB2 0.03 0.13 0.07 -0.04 2.09 2.27 3k2gB1 GLU 225 HB3 0.03 -0.07 0.05 -0.04 1.99 1.95 3k2gB1 GLU 225 HG2 0.03 0.10 -0.04 -0.04 2.34 2.39 3k2gB1 GLU 225 HG3 0.03 -0.08 0.05 -0.04 2.34 2.30 3k2gB1 GLY 226 H 0.02 0.49 -0.37 -0.55 8.43 8.02 3k2gB1 GLY 226 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 3k2gB1 GLY 226 HA3 0.01 0.00 0.46 -0.51 4.01 3.98 3k2gB1 ALA 227 H 0.02 0.33 -0.14 -0.55 8.40 8.07 3k2gB1 ALA 227 HA 0.03 0.09 0.49 -0.75 4.34 4.19 3k2gB1 ALA 227 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 3k2gB1 ASP 228 H 0.05 0.18 0.02 -0.55 8.40 8.10 3k2gB1 ASP 228 HA 0.04 0.09 0.57 -0.75 4.63 4.59 3k2gB1 ASP 228 HB2 0.08 0.06 0.06 -0.04 2.71 2.87 3k2gB1 ASP 228 HB3 0.13 0.05 0.11 -0.04 2.70 2.95 3k2gB1 LEU 229 H 0.01 0.25 0.13 -0.55 8.37 8.21 3k2gB1 LEU 229 HA -0.00 0.03 0.24 -0.75 4.35 3.86 3k2gB1 LEU 229 HB2 -0.03 0.08 0.04 -0.04 1.64 1.69 3k2gB1 LEU 229 HB3 -0.05 -0.00 -0.10 -0.04 1.64 1.46 3k2gB1 LEU 229 HG 0.00 0.04 0.04 -0.04 1.64 1.68 3k2gB1 LEU 229 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3k2gB1 LEU 229 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 3k2gB1 ARG 230 H -0.02 -0.03 -0.35 -0.55 8.46 7.51 3k2gB1 ARG 230 HA -0.22 0.36 0.36 -0.75 4.34 4.08 3k2gB1 ARG 230 HB2 -0.06 -0.12 0.06 -0.04 1.90 1.74 3k2gB1 ARG 230 HB3 -0.14 0.00 -0.08 -0.04 1.80 1.54 3k2gB1 ARG 230 HG2 -0.11 -0.06 0.01 -0.04 1.67 1.48 3k2gB1 ARG 230 HG3 -0.32 0.13 0.10 -0.04 1.67 1.54 3k2gB1 ARG 230 HD2 -0.16 0.06 0.07 -0.04 3.22 3.16 3k2gB1 ARG 230 HD3 -0.08 -0.10 0.03 -0.04 3.22 3.02 3k2gB1 HIS 231 H 0.07 0.34 -0.52 -0.55 8.41 7.75 3k2gB1 HIS 231 HA 0.24 0.29 0.82 -0.75 4.63 5.22 3k2gB1 HIS 231 HB2 0.04 -0.10 0.04 -0.04 3.26 3.20 3k2gB1 HIS 231 HB3 0.01 0.01 0.23 -0.04 3.20 3.41 3k2gB1 HIS 231 HD2 0.04 -0.16 -0.16 -0.04 6.97 6.65 3k2gB1 HIS 231 HE1 0.10 0.14 -0.36 -0.04 7.75 7.59 3k2gB1 THR 232 H 0.07 0.49 -0.18 -0.55 8.28 8.11 3k2gB1 THR 232 HA 0.04 0.21 0.92 -0.75 4.39 4.80 3k2gB1 THR 232 HB 0.00 0.09 0.14 -0.04 4.32 4.51 3k2gB1 THR 232 HG23 -0.00 -0.04 -0.23 -0.04 1.22 0.90 3k2gB1 VAL 233 H -0.00 0.79 0.39 -0.55 8.24 8.87 3k2gB1 VAL 233 HA 0.09 0.13 0.94 -0.75 4.13 4.53 3k2gB1 VAL 233 HB -0.07 -0.02 -0.12 -0.04 2.12 1.87 3k2gB1 VAL 233 HG13 -0.07 -0.03 -0.37 -0.04 0.97 0.46 3k2gB1 VAL 233 HG23 -0.20 0.02 -0.23 -0.04 0.95 0.50 3k2gB1 LEU 234 H -0.05 0.70 0.21 -0.55 8.37 8.68 3k2gB1 LEU 234 HA -0.11 0.18 0.85 -0.75 4.35 4.51 3k2gB1 LEU 234 HB2 -0.17 0.05 0.23 -0.04 1.64 1.72 3k2gB1 LEU 234 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.39 3k2gB1 LEU 234 HG -0.10 0.09 -0.12 -0.04 1.64 1.47 3k2gB1 LEU 234 HD13 -0.22 -0.03 -0.10 -0.04 0.93 0.54 3k2gB1 LEU 234 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.64 3k2gB1 CYS 235 H -0.19 0.76 0.30 -0.55 8.50 8.82 3k2gB1 CYS 235 HA -0.33 0.09 0.58 -0.75 4.58 4.18 3k2gB1 CYS 235 HB2 -0.55 -0.14 0.14 -0.04 2.97 2.38 3k2gB1 CYS 235 HB3 -1.18 -0.08 0.06 -0.04 2.97 1.73 3k2gB1 HIS 236 H -0.45 0.11 0.17 -0.55 8.41 7.70 3k2gB1 HIS 236 HA -0.28 0.04 0.32 -0.75 4.63 3.95 3k2gB1 HIS 236 HB2 -0.31 0.11 0.11 -0.04 3.26 3.13 3k2gB1 HIS 236 HB3 -0.31 -0.06 0.10 -0.04 3.20 2.88 3k2gB1 HIS 236 HD2 -0.87 0.17 0.04 -0.04 6.97 6.26 3k2gB1 HIS 236 HE1 -0.28 0.07 -0.05 -0.04 7.75 7.45 3k2gB1 ASN 238 HA 0.28 -0.04 0.28 -0.75 4.76 4.53 3k2gB1 ASN 238 HB2 -0.14 0.01 -0.08 -0.04 2.88 2.63 3k2gB1 ASN 238 HB3 -0.01 -0.03 -0.09 -0.04 2.79 2.63 3k2gB1 ASN 238 HD21 -0.00 0.17 -0.01 -0.04 7.03 7.15 3k2gB1 ASN 238 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.59 3k2gB1 PRO 239 HA -0.19 0.04 0.49 -0.51 4.44 4.26 3k2gB1 PRO 239 HB2 -0.87 0.17 -0.31 -0.04 2.28 1.23 3k2gB1 PRO 239 HB3 -1.89 -0.03 -0.01 -0.04 2.02 0.05 3k2gB1 PRO 239 HG2 -1.69 -0.09 -0.02 -0.04 2.03 0.18 3k2gB1 PRO 239 HG3 -1.17 0.01 -0.01 -0.04 2.03 0.82 3k2gB1 PRO 239 HD2 -0.43 0.41 0.30 -0.04 3.68 3.92 3k2gB1 PRO 239 HD3 -0.37 0.06 -0.26 -0.04 3.65 3.04 3k2gB1 SER 240 H -0.13 0.21 -0.35 -0.55 8.46 7.64 3k2gB1 SER 240 HA -0.15 0.17 0.85 -0.75 4.49 4.61 3k2gB1 SER 240 HB2 0.07 -0.09 0.15 -0.04 3.95 4.04 3k2gB1 SER 240 HB3 -0.07 0.17 0.05 -0.04 3.93 4.04 3k2gB1 HIS 241 H 0.09 0.36 -0.45 -0.55 8.41 7.86 3k2gB1 HIS 241 HA 0.16 0.04 0.09 -0.75 4.63 4.16 3k2gB1 HIS 241 HB2 0.07 -0.03 0.04 -0.04 3.26 3.30 3k2gB1 HIS 241 HB3 0.12 0.19 0.06 -0.04 3.20 3.53 3k2gB1 HIS 241 HD2 0.00 0.19 0.04 -0.04 6.97 7.16 3k2gB1 HIS 241 HE1 0.04 -0.07 -0.01 -0.04 7.75 7.67 3k2gB1 ASP 243 HA 0.01 -0.10 0.31 -0.75 4.63 4.09 3k2gB1 ASP 243 HB2 -0.07 0.04 0.15 -0.04 2.71 2.78 3k2gB1 ASP 243 HB3 0.06 0.10 0.23 -0.04 2.70 3.04 3k2gB1 PRO 244 HA 0.09 0.11 0.41 -0.51 4.44 4.54 3k2gB1 PRO 244 HB2 0.08 0.00 -0.01 -0.04 2.28 2.31 3k2gB1 PRO 244 HB3 0.10 0.11 0.14 -0.04 2.02 2.33 3k2gB1 PRO 244 HG2 0.05 -0.10 0.11 -0.04 2.03 2.04 3k2gB1 PRO 244 HG3 0.07 0.04 0.10 -0.04 2.03 2.20 3k2gB1 PRO 244 HD2 0.03 0.02 0.29 -0.04 3.68 3.97 3k2gB1 PRO 244 HD3 0.05 0.29 0.40 -0.04 3.65 4.35 3k2gB1 VAL 245 H 0.05 0.12 -0.19 -0.55 8.24 7.67 3k2gB1 VAL 245 HA -0.00 0.10 0.43 -0.75 4.13 3.90 3k2gB1 VAL 245 HB 0.05 -0.03 0.07 -0.04 2.12 2.16 3k2gB1 VAL 245 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 3k2gB1 VAL 245 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3k2gB1 TYR 246 H 0.17 0.11 -0.18 -0.55 8.29 7.85 3k2gB1 TYR 246 HA 0.08 -0.02 0.35 -0.75 4.56 4.21 3k2gB1 TYR 246 HB2 0.02 -0.08 0.11 -0.04 3.06 3.06 3k2gB1 TYR 246 HB3 -0.01 0.32 0.18 -0.04 2.98 3.43 3k2gB1 TYR 246 HD2 0.04 0.06 -0.02 -0.04 7.15 7.19 3k2gB1 TYR 246 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.71 3k2gB1 GLN 247 H 0.11 0.56 -0.12 -0.55 8.47 8.47 3k2gB1 GLN 247 HA -0.29 0.02 0.30 -0.75 4.36 3.63 3k2gB1 GLN 247 HB2 0.06 0.02 0.00 -0.04 2.15 2.19 3k2gB1 GLN 247 HB3 0.03 -0.00 -0.09 -0.04 2.02 1.91 3k2gB1 GLN 247 HG2 0.04 -0.09 -0.13 -0.04 2.40 2.18 3k2gB1 GLN 247 HG3 0.15 0.29 -0.13 -0.04 2.39 2.65 3k2gB1 GLN 247 HE21 0.22 -0.03 -0.37 -0.04 6.97 6.75 3k2gB1 GLN 247 HE22 0.01 -0.05 -0.33 -0.04 7.69 7.28 3k2gB1 ALA 248 H -0.05 0.65 -0.13 -0.55 8.40 8.32 3k2gB1 ALA 248 HA -0.35 0.06 0.44 -0.75 4.34 3.73 3k2gB1 ALA 248 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.40 3k2gB1 THR 249 H -0.08 0.66 -0.12 -0.55 8.28 8.19 3k2gB1 THR 249 HA -0.09 0.02 0.41 -0.75 4.39 3.98 3k2gB1 THR 249 HB 0.08 -0.08 0.03 -0.04 4.32 4.31 3k2gB1 THR 249 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 3k2gB1 LEU 250 H -0.26 0.41 -0.37 -0.55 8.37 7.60 3k2gB1 LEU 250 HA -0.32 -0.03 0.45 -0.75 4.35 3.71 3k2gB1 LEU 250 HB2 -0.39 0.22 0.09 -0.04 1.64 1.52 3k2gB1 LEU 250 HB3 -0.37 0.00 -0.09 -0.04 1.64 1.14 3k2gB1 LEU 250 HG -0.81 0.14 0.00 -0.04 1.64 0.93 3k2gB1 LEU 250 HD13 -1.02 -0.03 -0.13 -0.04 0.93 -0.29 3k2gB1 LEU 250 HD23 -0.86 -0.06 -0.18 -0.04 0.89 -0.25 3k2gB1 ALA 251 H -0.34 0.41 -0.13 -0.55 8.40 7.79 3k2gB1 ALA 251 HA -0.24 0.32 0.37 -0.75 4.34 4.03 3k2gB1 ALA 251 HB3 -0.52 0.01 0.08 -0.04 1.41 0.94 3k2gB1 GLN 252 H -0.43 0.51 -0.19 -0.55 8.47 7.81 3k2gB1 GLN 252 HA 0.05 0.04 0.33 -0.75 4.36 4.03 3k2gB1 GLN 252 HB2 -0.09 0.02 0.07 -0.04 2.15 2.12 3k2gB1 GLN 252 HB3 -0.09 0.07 0.09 -0.04 2.02 2.05 3k2gB1 GLN 252 HG2 0.03 -0.09 -0.03 -0.04 2.40 2.27 3k2gB1 GLN 252 HG3 0.01 0.00 -0.19 -0.04 2.39 2.18 3k2gB1 GLN 252 HE21 0.06 -0.03 0.03 -0.04 6.97 6.98 3k2gB1 GLN 252 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 3k2gB1 ARG 253 H -0.11 0.32 -0.44 -0.55 8.46 7.67 3k2gB1 ARG 253 HA -0.03 -0.02 0.44 -0.75 4.34 3.97 3k2gB1 ARG 253 HB2 -0.08 0.16 0.11 -0.04 1.90 2.05 3k2gB1 ARG 253 HB3 -0.03 -0.09 0.07 -0.04 1.80 1.70 3k2gB1 ARG 253 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 3k2gB1 ARG 253 HG3 0.04 0.31 0.11 -0.04 1.67 2.09 3k2gB1 ARG 253 HD2 0.25 -0.08 -0.03 -0.04 3.22 3.31 3k2gB1 ARG 253 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 3k2gB1 GLY 254 H -0.13 0.42 -0.61 -0.55 8.43 7.57 3k2gB1 GLY 254 HA2 -0.14 0.03 0.21 -0.51 4.01 3.60 3k2gB1 GLY 254 HA3 -0.11 0.02 0.73 -0.51 4.01 4.14 3k2gB1 ALA 255 H -0.15 0.06 -0.08 -0.55 8.40 7.68 3k2gB1 ALA 255 HA -0.13 0.35 0.58 -0.75 4.34 4.39 3k2gB1 ALA 255 HB3 -0.11 -0.05 -0.01 -0.04 1.41 1.20 3k2gB1 PHE 256 H 0.11 0.58 0.37 -0.55 8.34 8.84 3k2gB1 PHE 256 HA -0.06 0.18 0.68 -0.75 4.62 4.66 3k2gB1 PHE 256 HB2 -0.09 -0.10 0.11 -0.04 3.15 3.03 3k2gB1 PHE 256 HB3 -0.07 -0.05 -0.13 -0.04 3.06 2.78 3k2gB1 PHE 256 HD2 -0.07 -0.02 -0.23 -0.04 7.28 6.92 3k2gB1 PHE 256 HE2 -0.11 0.11 0.01 -0.04 7.38 7.35 3k2gB1 PHE 256 HZ -0.07 -0.03 -0.32 -0.04 7.32 6.86 3k2gB1 LEU 257 H 0.08 0.82 0.29 -0.55 8.37 9.01 3k2gB1 LEU 257 HA -0.15 0.10 0.81 -0.75 4.35 4.35 3k2gB1 LEU 257 HB2 0.09 -0.03 0.12 -0.04 1.64 1.78 3k2gB1 LEU 257 HB3 -0.20 -0.06 -0.05 -0.04 1.64 1.29 3k2gB1 LEU 257 HG -0.09 0.14 -0.12 -0.04 1.64 1.53 3k2gB1 LEU 257 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 3k2gB1 LEU 257 HD23 -0.22 -0.01 -0.24 -0.04 0.89 0.38 3k2gB1 GLU 258 H -0.20 0.70 0.14 -0.55 8.60 8.70 3k2gB1 GLU 258 HA -0.02 0.19 0.90 -0.75 4.29 4.60 3k2gB1 GLU 258 HB2 -0.09 0.04 -0.22 -0.04 2.09 1.79 3k2gB1 GLU 258 HB3 -0.19 -0.07 0.05 -0.04 1.99 1.73 3k2gB1 GLU 258 HG2 -0.13 -0.19 -0.35 -0.04 2.34 1.63 3k2gB1 GLU 258 HG3 -0.04 0.05 -0.34 -0.04 2.34 1.98 3k2gB1 PHE 259 H 0.18 0.87 0.28 -0.55 8.34 9.12 3k2gB1 PHE 259 HA -0.09 0.10 0.77 -0.75 4.62 4.65 3k2gB1 PHE 259 HB2 -0.04 0.12 0.32 -0.04 3.15 3.50 3k2gB1 PHE 259 HB3 -0.10 -0.07 0.22 -0.04 3.06 3.06 3k2gB1 PHE 259 HD2 -0.03 0.06 0.06 -0.04 7.28 7.33 3k2gB1 PHE 259 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 3k2gB1 PHE 259 HZ 0.01 -0.02 -0.18 -0.04 7.32 7.09 3k2gB1 ASP 260 H -0.13 0.25 -0.24 -0.55 8.40 7.73 3k2gB1 ASP 260 HA -0.06 0.07 0.44 -0.75 4.63 4.33 3k2gB1 ASP 260 HB2 -0.26 0.01 -0.07 -0.04 2.71 2.35 3k2gB1 ASP 260 HB3 -0.17 0.06 -0.14 -0.04 2.70 2.41 3k2gB1 ILE 262 HA -0.26 -0.15 0.27 -0.75 4.18 3.28 3k2gB1 ILE 262 HB -0.28 0.03 -0.03 -0.04 1.89 1.57 3k2gB1 ILE 262 HG12 -0.25 0.30 0.19 -0.04 1.49 1.69 3k2gB1 ILE 262 HG13 -0.52 -0.07 0.05 -0.04 1.21 0.63 3k2gB1 ILE 262 HG23 -0.38 -0.05 -0.20 -0.04 0.93 0.26 3k2gB1 ILE 262 HD13 -0.92 -0.03 0.06 -0.04 0.88 -0.05 3k2gB1 GLY 263 H -0.07 0.05 0.03 -0.55 8.43 7.90 3k2gB1 GLY 263 HA2 -0.16 -0.06 0.22 -0.51 4.01 3.50 3k2gB1 GLY 263 HA3 -0.30 0.15 0.62 -0.51 4.01 3.97 3k2gB1 ASP 265 HA -0.08 0.06 0.12 -0.75 4.63 3.97 3k2gB1 ASP 265 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 3k2gB1 ASP 265 HB3 -0.09 -0.08 -0.28 -0.04 2.70 2.21 3k2gB1 PHE 266 H -0.51 0.12 0.14 -0.55 8.34 7.53 3k2gB1 PHE 266 HA -0.11 0.19 0.64 -0.75 4.62 4.59 3k2gB1 PHE 266 HB2 -0.68 -0.10 -0.04 -0.04 3.15 2.29 3k2gB1 PHE 266 HB3 -0.42 0.08 0.11 -0.04 3.06 2.80 3k2gB1 PHE 266 HD2 -0.11 -0.00 -0.04 -0.04 7.28 7.08 3k2gB1 PHE 266 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 3k2gB1 PHE 266 HZ -0.10 -0.03 -0.06 -0.04 7.32 7.08 3k2gB1 PHE 267 H 0.06 0.62 0.34 -0.55 8.34 8.80 3k2gB1 PHE 267 HA -0.09 0.14 0.96 -0.75 4.62 4.88 3k2gB1 PHE 267 HB2 -0.04 0.01 0.06 -0.04 3.15 3.14 3k2gB1 PHE 267 HB3 -0.07 0.01 0.26 -0.04 3.06 3.22 3k2gB1 PHE 267 HD2 -0.04 0.10 -0.11 -0.04 7.28 7.19 3k2gB1 PHE 267 HE2 -0.04 0.01 -0.24 -0.04 7.38 7.06 3k2gB1 PHE 267 HZ -0.04 0.02 -0.12 -0.04 7.32 7.13 3k2gB1 TYR 268 H -0.53 0.71 0.19 -0.55 8.29 8.11 3k2gB1 TYR 268 HA -0.25 0.09 0.77 -0.75 4.56 4.42 3k2gB1 TYR 268 HB2 -0.49 0.03 0.21 -0.04 3.06 2.77 3k2gB1 TYR 268 HB3 -0.18 -0.16 0.11 -0.04 2.98 2.71 3k2gB1 TYR 268 HD2 -0.29 -0.03 -0.05 -0.04 7.15 6.74 3k2gB1 TYR 268 HE2 -0.13 0.03 -0.08 -0.04 6.85 6.63 3k2gB1 ALA 269 H -0.17 0.40 0.20 -0.55 8.40 8.29 3k2gB1 ALA 269 HA -0.19 0.07 0.32 -0.75 4.34 3.79 3k2gB1 ALA 269 HB3 0.03 0.06 0.16 -0.04 1.41 1.61 3k2gB1 ASP 270 H 0.03 0.03 -0.22 -0.55 8.40 7.69 3k2gB1 ASP 270 HA -0.01 0.08 0.37 -0.75 4.63 4.32 3k2gB1 ASP 270 HB2 0.04 0.04 -0.04 -0.04 2.71 2.71 3k2gB1 ASP 270 HB3 0.08 0.05 0.05 -0.04 2.70 2.84 3k2gB1 GLN 271 H -0.07 0.06 -0.10 -0.55 8.47 7.82 3k2gB1 GLN 271 HA -0.05 0.10 0.57 -0.75 4.36 4.23 3k2gB1 GLN 271 HB2 -0.28 -0.02 0.08 -0.04 2.15 1.89 3k2gB1 GLN 271 HB3 -0.19 0.01 0.01 -0.04 2.02 1.81 3k2gB1 GLN 271 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.34 3k2gB1 GLN 271 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.24 3k2gB1 GLN 271 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 3k2gB1 GLN 271 HE22 0.06 -0.04 -0.00 -0.04 7.69 7.67 3k2gB1 GLY 272 H -0.30 0.57 -0.11 -0.55 8.43 8.04 3k2gB1 GLY 272 HA2 -0.23 -0.00 0.21 -0.51 4.01 3.48 3k2gB1 GLY 272 HA3 -0.06 0.06 0.45 -0.51 4.01 3.95 3k2gB1 VAL 273 H -0.58 0.13 -0.03 -0.55 8.24 7.21 3k2gB1 VAL 273 HA -0.31 0.25 0.95 -0.75 4.13 4.26 3k2gB1 VAL 273 HB -2.56 0.07 -0.04 -0.04 2.12 -0.44 3k2gB1 VAL 273 HG13 -0.55 0.03 -0.22 -0.04 0.97 0.19 3k2gB1 VAL 273 HG23 -1.24 -0.05 -0.07 -0.04 0.95 -0.44 3k2gB1 GLN 274 H 0.08 0.22 0.13 -0.55 8.47 8.36 3k2gB1 GLN 274 HA 0.23 0.17 1.04 -0.75 4.36 5.05 3k2gB1 GLN 274 HB2 0.39 -0.04 -0.08 -0.04 2.15 2.38 3k2gB1 GLN 274 HB3 0.26 -0.04 0.06 -0.04 2.02 2.26 3k2gB1 GLN 274 HG2 0.15 -0.11 -0.11 -0.04 2.40 2.30 3k2gB1 GLN 274 HG3 0.21 0.26 -0.41 -0.04 2.39 2.41 3k2gB1 GLN 274 HE21 0.12 0.09 -0.24 -0.04 6.97 6.89 3k2gB1 GLN 274 HE22 0.13 0.27 -0.11 -0.04 7.69 7.94 3k2gB1 CYS 275 H 0.25 0.61 0.19 -0.55 8.50 9.00 3k2gB1 CYS 275 HA 0.52 0.03 0.48 -0.75 4.58 4.86 3k2gB1 CYS 275 HB2 0.07 -0.04 0.06 -0.04 2.97 3.03 3k2gB1 CYS 275 HB3 0.09 0.08 0.02 -0.04 2.97 3.12 3k2gB1 PRO 276 HA 0.10 0.02 0.41 -0.51 4.44 4.45 3k2gB1 PRO 276 HB2 -0.18 -0.04 0.02 -0.04 2.28 2.04 3k2gB1 PRO 276 HB3 0.20 0.06 0.07 -0.04 2.02 2.31 3k2gB1 PRO 276 HG2 -0.01 -0.00 -0.15 -0.04 2.03 1.83 3k2gB1 PRO 276 HG3 0.06 0.18 -0.42 -0.04 2.03 1.82 3k2gB1 PRO 276 HD2 0.04 0.06 0.10 -0.04 3.68 3.84 3k2gB1 PRO 276 HD3 0.06 0.17 0.14 -0.04 3.65 3.98 3k2gB1 SER 277 H -0.04 0.04 0.16 -0.55 8.46 8.08 3k2gB1 SER 277 HA -0.00 0.25 0.57 -0.75 4.49 4.56 3k2gB1 SER 277 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 3k2gB1 SER 277 HB3 0.01 0.14 0.12 -0.04 3.93 4.16 3k2gB1 ASP 278 H 0.04 0.22 0.17 -0.55 8.40 8.28 3k2gB1 ASP 278 HA -0.01 0.16 0.41 -0.75 4.63 4.44 3k2gB1 ASP 278 HB2 0.17 -0.00 0.11 -0.04 2.71 2.95 3k2gB1 ASP 278 HB3 0.36 0.06 0.04 -0.04 2.70 3.12 3k2gB1 ASP 279 H 0.06 0.06 -0.20 -0.55 8.40 7.77 3k2gB1 ASP 279 HA 0.04 0.15 0.48 -0.75 4.63 4.54 3k2gB1 ASP 279 HB2 0.07 -0.06 0.08 -0.04 2.71 2.76 3k2gB1 ASP 279 HB3 0.11 0.06 -0.06 -0.04 2.70 2.76 3k2gB1 GLU 280 H -0.06 0.06 -0.21 -0.55 8.60 7.84 3k2gB1 GLU 280 HA -0.08 0.06 0.40 -0.75 4.29 3.93 3k2gB1 GLU 280 HB2 -0.38 0.11 0.13 -0.04 2.09 1.91 3k2gB1 GLU 280 HB3 -0.94 0.07 0.03 -0.04 1.99 1.11 3k2gB1 GLU 280 HG2 -0.04 0.05 0.04 -0.04 2.34 2.35 3k2gB1 GLU 280 HG3 -0.06 -0.11 0.07 -0.04 2.34 2.20 3k2gB1 VAL 281 H -0.12 0.38 -0.23 -0.55 8.24 7.72 3k2gB1 VAL 281 HA -0.08 0.09 0.47 -0.75 4.13 3.85 3k2gB1 VAL 281 HB -0.06 0.00 0.12 -0.04 2.12 2.14 3k2gB1 VAL 281 HG13 -0.19 0.02 -0.09 -0.04 0.97 0.67 3k2gB1 VAL 281 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 3k2gB1 ALA 282 H -0.05 0.56 -0.12 -0.55 8.40 8.25 3k2gB1 ALA 282 HA -0.14 0.03 0.40 -0.75 4.34 3.88 3k2gB1 ALA 282 HB3 -0.67 0.02 0.09 -0.04 1.41 0.82 3k2gB1 ARG 283 H -0.13 0.52 -0.21 -0.55 8.46 8.09 3k2gB1 ARG 283 HA 0.01 0.02 0.43 -0.75 4.34 4.05 3k2gB1 ARG 283 HB2 0.03 0.13 0.17 -0.04 1.90 2.18 3k2gB1 ARG 283 HB3 0.06 -0.04 0.00 -0.04 1.80 1.78 3k2gB1 ARG 283 HG2 0.19 -0.01 0.05 -0.04 1.67 1.86 3k2gB1 ARG 283 HG3 0.19 0.08 0.05 -0.04 1.67 1.95 3k2gB1 ARG 283 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 3k2gB1 ARG 283 HD3 0.08 -0.03 0.00 -0.04 3.22 3.23 3k2gB1 ALA 284 H -0.04 0.42 -0.19 -0.55 8.40 8.04 3k2gB1 ALA 284 HA 0.06 0.01 0.47 -0.75 4.34 4.13 3k2gB1 ALA 284 HB3 0.08 0.05 0.13 -0.04 1.41 1.62 3k2gB1 ILE 285 H -0.21 0.58 -0.18 -0.55 8.25 7.89 3k2gB1 ILE 285 HA -0.18 0.03 0.42 -0.75 4.18 3.70 3k2gB1 ILE 285 HB -0.19 0.12 0.18 -0.04 1.89 1.97 3k2gB1 ILE 285 HG12 -0.71 -0.00 -0.00 -0.04 1.49 0.73 3k2gB1 ILE 285 HG13 -0.78 0.14 0.04 -0.04 1.21 0.58 3k2gB1 ILE 285 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3k2gB1 ILE 285 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 3k2gB1 LEU 286 H -0.08 0.60 -0.08 -0.55 8.37 8.26 3k2gB1 LEU 286 HA -0.04 -0.01 0.38 -0.75 4.35 3.92 3k2gB1 LEU 286 HB2 -0.01 0.12 0.23 -0.04 1.64 1.93 3k2gB1 LEU 286 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 3k2gB1 LEU 286 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 3k2gB1 LEU 286 HD13 -0.07 0.04 -0.05 -0.04 0.93 0.80 3k2gB1 LEU 286 HD23 0.11 0.04 0.02 -0.04 0.89 1.01 3k2gB1 GLY 287 H -0.00 0.59 -0.18 -0.55 8.43 8.29 3k2gB1 GLY 287 HA2 -0.08 -0.03 0.39 -0.51 4.01 3.79 3k2gB1 GLY 287 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 3k2gB1 LEU 288 H 0.07 0.65 -0.11 -0.55 8.37 8.43 3k2gB1 LEU 288 HA 0.29 -0.01 0.34 -0.75 4.35 4.21 3k2gB1 LEU 288 HB2 0.08 0.13 0.13 -0.04 1.64 1.93 3k2gB1 LEU 288 HB3 0.17 -0.02 -0.11 -0.04 1.64 1.65 3k2gB1 LEU 288 HG 0.14 0.10 0.02 -0.04 1.64 1.86 3k2gB1 LEU 288 HD13 0.24 -0.00 -0.12 -0.04 0.93 1.01 3k2gB1 LEU 288 HD23 0.09 -0.03 -0.15 -0.04 0.89 0.76 3k2gB1 ALA 289 H 0.02 0.64 -0.31 -0.55 8.40 8.20 3k2gB1 ALA 289 HA 0.01 -0.16 0.38 -0.75 4.34 3.81 3k2gB1 ALA 289 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 3k2gB1 ASP 290 H -0.09 0.69 -0.02 -0.55 8.40 8.44 3k2gB1 ASP 290 HA -0.11 -0.04 0.39 -0.75 4.63 4.12 3k2gB1 ASP 290 HB2 -0.34 0.15 0.18 -0.04 2.71 2.66 3k2gB1 ASP 290 HB3 -0.28 -0.09 0.04 -0.04 2.70 2.33 3k2gB1 HIS 291 H -0.06 0.42 -0.55 -0.55 8.41 7.67 3k2gB1 HIS 291 HA -0.06 0.09 0.77 -0.75 4.63 4.67 3k2gB1 HIS 291 HB2 0.20 0.12 0.08 -0.04 3.26 3.62 3k2gB1 HIS 291 HB3 0.11 -0.07 0.14 -0.04 3.20 3.33 3k2gB1 HIS 291 HD2 0.10 0.00 -0.21 -0.04 6.97 6.82 3k2gB1 HIS 291 HE1 0.03 -0.07 -0.05 -0.04 7.75 7.62 3k2gB1 GLY 292 H -0.12 0.63 -0.26 -0.55 8.43 8.13 3k2gB1 GLY 292 HA2 -0.21 -0.03 0.34 -0.51 4.01 3.60 3k2gB1 GLY 292 HA3 -0.38 0.08 0.59 -0.51 4.01 3.79 3k2gB1 TYR 293 H -0.05 0.49 0.02 -0.55 8.29 8.20 3k2gB1 TYR 293 HA -0.05 0.25 0.89 -0.75 4.56 4.89 3k2gB1 TYR 293 HB2 0.02 0.03 -0.03 -0.04 3.06 3.03 3k2gB1 TYR 293 HB3 -0.02 0.01 0.08 -0.04 2.98 3.01 3k2gB1 TYR 293 HD2 0.00 0.04 -0.11 -0.04 7.15 7.04 3k2gB1 TYR 293 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.66 3k2gB1 LEU 294 H -0.02 0.13 -0.18 -0.55 8.37 7.75 3k2gB1 LEU 294 HA 0.05 0.08 0.33 -0.75 4.35 4.06 3k2gB1 LEU 294 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 3k2gB1 LEU 294 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 3k2gB1 LEU 294 HG 0.03 0.10 -0.26 -0.04 1.64 1.47 3k2gB1 LEU 294 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 3k2gB1 LEU 294 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3k2gB1 ASP 295 H 0.01 0.09 -0.27 -0.55 8.40 7.68 3k2gB1 ASP 295 HA 0.07 0.14 0.36 -0.75 4.63 4.44 3k2gB1 ASP 295 HB2 0.04 0.09 0.07 -0.04 2.71 2.87 3k2gB1 ASP 295 HB3 0.03 0.13 -0.03 -0.04 2.70 2.79 3k2gB1 ARG 296 H 0.06 0.29 -0.73 -0.55 8.46 7.53 3k2gB1 ARG 296 HA -0.22 0.26 0.79 -0.75 4.34 4.41 3k2gB1 ARG 296 HB2 -0.02 -0.09 -0.03 -0.04 1.90 1.72 3k2gB1 ARG 296 HB3 -0.04 -0.09 0.04 -0.04 1.80 1.67 3k2gB1 ARG 296 HG2 -0.23 0.19 -0.05 -0.04 1.67 1.54 3k2gB1 ARG 296 HG3 -0.56 -0.06 -0.21 -0.04 1.67 0.81 3k2gB1 ARG 296 HD2 -0.14 -0.14 -0.13 -0.04 3.22 2.77 3k2gB1 ARG 296 HD3 -0.35 0.15 -0.18 -0.04 3.22 2.80 3k2gB1 ILE 297 H 0.13 0.36 -0.09 -0.55 8.25 8.10 3k2gB1 ILE 297 HA 0.20 0.20 0.87 -0.75 4.18 4.70 3k2gB1 ILE 297 HB 0.10 0.06 0.15 -0.04 1.89 2.15 3k2gB1 ILE 297 HG12 0.20 0.00 -0.06 -0.04 1.49 1.59 3k2gB1 ILE 297 HG13 0.12 0.12 0.00 -0.04 1.21 1.41 3k2gB1 ILE 297 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.90 3k2gB1 ILE 297 HD13 0.05 -0.07 -0.05 -0.04 0.88 0.77 3k2gB1 LEU 298 H 0.19 0.55 0.35 -0.55 8.37 8.91 3k2gB1 LEU 298 HA 0.07 0.29 0.86 -0.75 4.35 4.81 3k2gB1 LEU 298 HB2 0.02 -0.13 -0.11 -0.04 1.64 1.38 3k2gB1 LEU 298 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.50 3k2gB1 LEU 298 HG 0.12 0.03 -0.46 -0.04 1.64 1.29 3k2gB1 LEU 298 HD13 -0.33 -0.01 -0.23 -0.04 0.93 0.32 3k2gB1 LEU 298 HD23 -0.12 0.08 -0.26 -0.04 0.89 0.55 3k2gB1 LEU 299 H 0.04 0.34 0.17 -0.55 8.37 8.37 3k2gB1 LEU 299 HA 0.06 0.30 0.94 -0.75 4.35 4.90 3k2gB1 LEU 299 HB2 0.05 0.02 0.05 -0.04 1.64 1.72 3k2gB1 LEU 299 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 3k2gB1 LEU 299 HG 0.10 0.03 -0.28 -0.04 1.64 1.45 3k2gB1 LEU 299 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.99 3k2gB1 LEU 299 HD23 0.15 0.02 -0.07 -0.04 0.89 0.95 3k2gB1 SER 300 H -0.07 0.65 0.32 -0.55 8.46 8.81 3k2gB1 SER 300 HA -0.10 0.00 0.46 -0.75 4.49 4.10 3k2gB1 SER 300 HB2 0.02 -0.01 -0.38 -0.04 3.95 3.54 3k2gB1 SER 300 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 3k2gB1 HIS 301 H 0.24 0.05 0.19 -0.55 8.41 8.34 3k2gB1 HIS 301 HA 0.01 0.42 1.01 -0.75 4.63 5.32 3k2gB1 HIS 301 HB2 0.07 -0.18 0.05 -0.04 3.26 3.17 3k2gB1 HIS 301 HB3 0.01 0.04 0.15 -0.04 3.20 3.36 3k2gB1 HIS 301 HD2 0.17 0.07 -0.02 -0.04 6.97 7.15 3k2gB1 HIS 301 HE1 0.06 0.25 -0.06 -0.04 7.75 7.95 3k2gB1 ASP 302 H 0.22 0.27 0.25 -0.55 8.40 8.59 3k2gB1 ASP 302 HA 0.35 0.06 0.26 -0.75 4.63 4.55 3k2gB1 ASP 302 HB2 -0.04 0.05 -0.10 -0.04 2.71 2.59 3k2gB1 ASP 302 HB3 0.12 0.17 0.12 -0.04 2.70 3.06 3k2gB1 VAL 303 H 0.27 0.01 -0.04 -0.55 8.24 7.93 3k2gB1 VAL 303 HA 0.17 0.06 0.42 -0.75 4.13 4.03 3k2gB1 VAL 303 HB 0.29 -0.05 0.14 -0.04 2.12 2.46 3k2gB1 VAL 303 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 3k2gB1 VAL 303 HG23 -0.35 -0.03 -0.03 -0.04 0.95 0.50 3k2gB1 PHE 304 H 0.17 0.04 0.25 -0.55 8.34 8.25 3k2gB1 PHE 304 HA 0.11 0.11 0.56 -0.75 4.62 4.65 3k2gB1 PHE 304 HB2 -0.15 -0.09 0.03 -0.04 3.15 2.90 3k2gB1 PHE 304 HB3 0.19 0.14 -0.37 -0.04 3.06 2.97 3k2gB1 PHE 304 HD2 0.08 0.17 -0.01 -0.04 7.28 7.48 3k2gB1 PHE 304 HE2 0.32 -0.01 -0.07 -0.04 7.38 7.58 3k2gB1 PHE 304 HZ 0.09 -0.06 -0.09 -0.04 7.32 7.22 3k2gB1 VAL 305 H -0.19 0.18 0.19 -0.55 8.24 7.87 3k2gB1 VAL 305 HA -0.20 0.12 0.63 -0.75 4.13 3.92 3k2gB1 VAL 305 HB -0.32 0.05 -0.05 -0.04 2.12 1.77 3k2gB1 VAL 305 HG13 -0.77 -0.02 -0.28 -0.04 0.97 -0.14 3k2gB1 VAL 305 HG23 -0.46 -0.02 -0.08 -0.04 0.95 0.35 3k2gB1 LYS 306 H -0.22 0.53 0.15 -0.55 8.42 8.33 3k2gB1 LYS 306 HA -0.06 0.02 0.14 -0.75 4.32 3.67 3k2gB1 LYS 306 HB2 -0.53 0.00 0.17 -0.04 1.87 1.47 3k2gB1 LYS 306 HB3 -0.91 -0.05 0.12 -0.04 1.79 0.91 3k2gB1 LYS 306 HG2 -0.14 -0.14 0.09 -0.04 1.46 1.22 3k2gB1 LYS 306 HG3 -0.31 0.20 0.15 -0.04 1.46 1.47 3k2gB1 LYS 306 HD2 -1.13 0.07 0.07 -0.04 1.69 0.66 3k2gB1 LYS 306 HD3 -0.54 -0.12 0.07 -0.04 1.68 1.05 3k2gB1 LYS 306 HE2 -0.17 -0.11 0.08 -0.04 2.99 2.75 3k2gB1 LYS 306 HE3 -0.09 -0.24 0.14 -0.04 2.99 2.76 3k2gB1 LEU 309 HA -0.15 -0.12 0.28 -0.75 4.35 3.60 3k2gB1 LEU 309 HB2 0.16 0.09 0.10 -0.04 1.64 1.94 3k2gB1 LEU 309 HB3 -0.01 -0.15 -0.01 -0.04 1.64 1.43 3k2gB1 LEU 309 HG -0.00 0.16 -0.57 -0.04 1.64 1.19 3k2gB1 LEU 309 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 3k2gB1 LEU 309 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.62 3k2gB1 THR 310 H -0.06 0.10 0.04 -0.55 8.28 7.81 3k2gB1 THR 310 HA -0.01 0.42 0.25 -0.75 4.39 4.30 3k2gB1 THR 310 HB 0.01 0.07 0.01 -0.04 4.32 4.37 3k2gB1 THR 310 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 3k2gB1 ARG 311 H -0.07 0.05 -0.21 -0.55 8.46 7.67 3k2gB1 ARG 311 HA -0.14 0.06 0.36 -0.75 4.34 3.87 3k2gB1 ARG 311 HB2 -0.17 -0.01 0.07 -0.04 1.90 1.75 3k2gB1 ARG 311 HB3 -0.22 -0.03 0.04 -0.04 1.80 1.55 3k2gB1 ARG 311 HG2 -0.63 -0.04 -0.06 -0.04 1.67 0.90 3k2gB1 ARG 311 HG3 -1.29 0.09 -0.49 -0.04 1.67 -0.06 3k2gB1 ARG 311 HD2 -0.27 0.02 0.09 -0.04 3.22 3.02 3k2gB1 ARG 311 HD3 -0.20 -0.03 0.02 -0.04 3.22 2.97 3k2gB1 TYR 312 H -0.00 0.40 -0.50 -0.55 8.29 7.65 3k2gB1 TYR 312 HA -0.00 0.15 0.86 -0.75 4.56 4.81 3k2gB1 TYR 312 HB2 -0.04 0.35 0.06 -0.04 3.06 3.39 3k2gB1 TYR 312 HB3 -0.03 -0.09 0.12 -0.04 2.98 2.94 3k2gB1 TYR 312 HD2 -0.01 0.17 0.03 -0.04 7.15 7.30 3k2gB1 TYR 312 HE2 0.05 -0.01 0.01 -0.04 6.85 6.85 3k2gB1 GLY 313 H 0.01 0.56 -0.27 -0.55 8.43 8.19 3k2gB1 GLY 313 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 3k2gB1 GLY 313 HA3 0.04 0.03 0.56 -0.51 4.01 4.12 3k2gB1 GLY 314 H 0.03 0.41 -0.27 -0.55 8.43 8.06 3k2gB1 GLY 314 HA2 -0.01 0.15 0.48 -0.51 4.01 4.13 3k2gB1 GLY 314 HA3 -0.01 0.12 0.08 -0.51 4.01 3.69 3k2gB1 ASN 315 H -0.13 0.20 0.10 -0.55 8.53 8.15 3k2gB1 ASN 315 HA -0.07 0.16 0.57 -0.75 4.76 4.66 3k2gB1 ASN 315 HB2 -0.31 0.10 0.12 -0.04 2.88 2.75 3k2gB1 ASN 315 HB3 -0.44 -0.10 0.06 -0.04 2.79 2.27 3k2gB1 ASN 315 HD21 -0.57 0.10 0.08 -0.04 7.03 6.59 3k2gB1 ASN 315 HD22 -0.61 0.03 0.12 -0.04 7.74 7.24 3k2gB1 GLY 316 H -0.17 0.14 -0.05 -0.55 8.43 7.80 3k2gB1 GLY 316 HA2 -0.34 0.02 0.35 -0.51 4.01 3.53 3k2gB1 GLY 316 HA3 -0.11 0.05 0.52 -0.51 4.01 3.96 3k2gB1 TYR 317 H -0.06 0.19 0.19 -0.55 8.29 8.06 3k2gB1 TYR 317 HA -0.57 0.21 0.80 -0.75 4.56 4.24 3k2gB1 TYR 317 HB2 0.00 0.07 0.05 -0.04 3.06 3.14 3k2gB1 TYR 317 HB3 -0.22 0.07 0.12 -0.04 2.98 2.91 3k2gB1 TYR 317 HD2 -0.06 0.04 -0.23 -0.04 7.15 6.86 3k2gB1 TYR 317 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 3k2gB1 ALA 318 H 0.14 0.14 -0.04 -0.55 8.40 8.09 3k2gB1 ALA 318 HA 0.40 0.27 0.88 -0.75 4.34 5.14 3k2gB1 ALA 318 HB3 0.21 0.02 -0.12 -0.04 1.41 1.48 3k2gB1 PHE 319 H 0.39 0.19 -0.33 -0.55 8.34 8.04 3k2gB1 PHE 319 HA 0.33 0.08 0.39 -0.75 4.62 4.66 3k2gB1 PHE 319 HB2 0.15 0.19 -0.00 -0.04 3.15 3.45 3k2gB1 PHE 319 HB3 0.43 0.07 -0.03 -0.04 3.06 3.49 3k2gB1 PHE 319 HD2 0.14 0.08 -0.16 -0.04 7.28 7.30 3k2gB1 PHE 319 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 3k2gB1 PHE 319 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 3k2gB1 VAL 320 H 0.75 0.21 -0.20 -0.55 8.24 8.45 3k2gB1 VAL 320 HA 0.10 -0.01 0.32 -0.75 4.13 3.79 3k2gB1 VAL 320 HB 0.03 0.02 -0.03 -0.04 2.12 2.09 3k2gB1 VAL 320 HG13 0.12 0.04 -0.25 -0.04 0.97 0.84 3k2gB1 VAL 320 HG23 -0.61 0.01 -0.16 -0.04 0.95 0.14 3k2gB1 THR 321 H 0.28 0.10 -0.38 -0.55 8.28 7.73 3k2gB1 THR 321 HA 0.19 0.08 0.33 -0.75 4.39 4.24 3k2gB1 THR 321 HB 0.20 0.02 0.04 -0.04 4.32 4.55 3k2gB1 THR 321 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 3k2gB1 LYS 322 H 0.04 0.46 -0.07 -0.55 8.42 8.30 3k2gB1 LYS 322 HA -0.14 0.13 0.61 -0.75 4.32 4.16 3k2gB1 LYS 322 HB2 -0.06 0.05 0.12 -0.04 1.87 1.93 3k2gB1 LYS 322 HB3 -0.28 -0.03 0.07 -0.04 1.79 1.51 3k2gB1 LYS 322 HG2 -0.56 -0.02 0.00 -0.04 1.46 0.84 3k2gB1 LYS 322 HG3 -0.17 0.01 0.05 -0.04 1.46 1.31 3k2gB1 LYS 322 HD2 -0.15 -0.03 -0.07 -0.04 1.69 1.40 3k2gB1 LYS 322 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.50 3k2gB1 LYS 322 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 3k2gB1 LYS 322 HE3 0.05 0.05 -0.05 -0.04 2.99 3.01 3k2gB1 HIS 323 H -0.20 0.62 0.01 -0.55 8.41 8.28 3k2gB1 HIS 323 HA -0.13 0.22 1.10 -0.75 4.63 5.07 3k2gB1 HIS 323 HB2 -1.25 0.05 0.08 -0.04 3.26 2.10 3k2gB1 HIS 323 HB3 -0.35 -0.06 -0.01 -0.04 3.20 2.73 3k2gB1 HIS 323 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.92 3k2gB1 HIS 323 HE1 0.04 -0.03 -0.05 -0.04 7.75 7.67 3k2gB1 PHE 324 H -0.09 0.38 0.16 -0.55 8.34 8.24 3k2gB1 PHE 324 HA -0.10 -0.00 0.50 -0.75 4.62 4.27 3k2gB1 PHE 324 HB2 -0.09 -0.06 0.04 -0.04 3.15 2.99 3k2gB1 PHE 324 HB3 -0.07 0.18 0.17 -0.04 3.06 3.29 3k2gB1 PHE 324 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.17 3k2gB1 PHE 324 HE2 -0.10 0.07 -0.00 -0.04 7.38 7.31 3k2gB1 PHE 324 HZ -0.18 -0.00 -0.09 -0.04 7.32 7.01 3k2gB1 LEU 325 H 0.02 0.56 -0.01 -0.55 8.37 8.39 3k2gB1 LEU 325 HA -0.16 0.00 0.34 -0.75 4.35 3.78 3k2gB1 LEU 325 HB2 -0.01 0.18 0.06 -0.04 1.64 1.83 3k2gB1 LEU 325 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.49 3k2gB1 LEU 325 HG 0.10 0.21 0.08 -0.04 1.64 1.99 3k2gB1 LEU 325 HD13 0.15 0.03 0.00 -0.04 0.93 1.07 3k2gB1 LEU 325 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 3k2gB1 PRO 326 HA -0.06 0.01 0.38 -0.51 4.44 4.26 3k2gB1 PRO 326 HB2 -0.03 0.10 0.01 -0.04 2.28 2.31 3k2gB1 PRO 326 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.96 3k2gB1 PRO 326 HG2 -0.09 0.33 0.02 -0.04 2.03 2.25 3k2gB1 PRO 326 HG3 -0.06 -0.02 -0.01 -0.04 2.03 1.90 3k2gB1 PRO 326 HD2 -0.07 -0.02 -0.83 -0.04 3.68 2.72 3k2gB1 PRO 326 HD3 -0.05 0.23 -0.17 -0.04 3.65 3.61 3k2gB1 ARG 327 H -0.13 0.41 -0.39 -0.55 8.46 7.80 3k2gB1 ARG 327 HA -0.01 -0.02 0.46 -0.75 4.34 4.02 3k2gB1 ARG 327 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 3k2gB1 ARG 327 HB3 -0.33 0.19 0.19 -0.04 1.80 1.81 3k2gB1 ARG 327 HG2 -0.05 -0.00 -0.18 -0.04 1.67 1.40 3k2gB1 ARG 327 HG3 0.11 -0.05 0.00 -0.04 1.67 1.69 3k2gB1 ARG 327 HD2 0.24 0.08 -0.10 -0.04 3.22 3.39 3k2gB1 ARG 327 HD3 0.13 -0.12 -0.31 -0.04 3.22 2.88 3k2gB1 LEU 328 H -0.43 0.66 -0.03 -0.55 8.37 8.04 3k2gB1 LEU 328 HA -0.30 -0.01 0.41 -0.75 4.35 3.69 3k2gB1 LEU 328 HB2 -0.28 0.20 0.14 -0.04 1.64 1.66 3k2gB1 LEU 328 HB3 -0.21 -0.08 -0.02 -0.04 1.64 1.29 3k2gB1 LEU 328 HG -1.31 0.07 -0.02 -0.04 1.64 0.34 3k2gB1 LEU 328 HD13 -0.15 0.00 -0.07 -0.04 0.93 0.67 3k2gB1 LEU 328 HD23 -0.37 -0.02 0.01 -0.04 0.89 0.47 3k2gB1 ARG 329 H -0.11 0.41 -0.38 -0.55 8.46 7.83 3k2gB1 ARG 329 HA -0.04 0.28 0.55 -0.75 4.34 4.38 3k2gB1 ARG 329 HB2 -0.05 0.04 0.08 -0.04 1.90 1.92 3k2gB1 ARG 329 HB3 -0.04 0.10 0.12 -0.04 1.80 1.94 3k2gB1 ARG 329 HG2 -0.03 -0.06 -0.04 -0.04 1.67 1.50 3k2gB1 ARG 329 HG3 -0.03 0.13 0.08 -0.04 1.67 1.81 3k2gB1 ARG 329 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 3k2gB1 ARG 329 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 3k2gB1 ARG 330 H -0.02 0.50 -0.06 -0.55 8.46 8.32 3k2gB1 ARG 330 HA -0.03 -0.02 0.37 -0.75 4.34 3.90 3k2gB1 ARG 330 HB2 0.02 0.15 0.17 -0.04 1.90 2.21 3k2gB1 ARG 330 HB3 -0.06 -0.09 0.07 -0.04 1.80 1.68 3k2gB1 ARG 330 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 3k2gB1 ARG 330 HG3 -0.01 0.28 0.09 -0.04 1.67 1.99 3k2gB1 ARG 330 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 3k2gB1 ARG 330 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 3k2gB1 HIS 331 H 0.10 0.29 -0.57 -0.55 8.41 7.68 3k2gB1 HIS 331 HA -0.05 0.05 0.60 -0.75 4.63 4.48 3k2gB1 HIS 331 HB2 -0.11 0.09 0.10 -0.04 3.26 3.31 3k2gB1 HIS 331 HB3 -0.07 -0.05 0.02 -0.04 3.20 3.07 3k2gB1 HIS 331 HD2 -0.09 0.44 0.01 -0.04 6.97 7.28 3k2gB1 HIS 331 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 3k2gB1 GLY 332 H -0.00 0.46 -0.30 -0.55 8.43 8.05 3k2gB1 GLY 332 HA2 -0.02 -0.03 0.24 -0.51 4.01 3.69 3k2gB1 GLY 332 HA3 -0.01 0.16 0.97 -0.51 4.01 4.62 3k2gB1 LEU 333 H -0.02 0.52 0.17 -0.55 8.37 8.49 3k2gB1 LEU 333 HA -0.02 0.05 0.67 -0.75 4.35 4.29 3k2gB1 LEU 333 HB2 -0.07 0.06 -0.12 -0.04 1.64 1.47 3k2gB1 LEU 333 HB3 -0.04 -0.03 -0.09 -0.04 1.64 1.44 3k2gB1 LEU 333 HG -0.05 0.03 -0.07 -0.04 1.64 1.51 3k2gB1 LEU 333 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 3k2gB1 LEU 333 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 3k2gB1 ASP 334 H -0.02 0.07 0.20 -0.55 8.40 8.10 3k2gB1 ASP 334 HA -0.02 0.26 0.72 -0.75 4.63 4.83 3k2gB1 ASP 334 HB2 -0.01 -0.09 0.19 -0.04 2.71 2.76 3k2gB1 ASP 334 HB3 -0.01 0.14 0.10 -0.04 2.70 2.89 3k2gB1 ASP 335 H -0.01 0.19 0.16 -0.55 8.40 8.19 3k2gB1 ASP 335 HA -0.00 0.14 0.34 -0.75 4.63 4.36 3k2gB1 ASP 335 HB2 0.00 0.09 0.07 -0.04 2.71 2.83 3k2gB1 ASP 335 HB3 -0.01 0.03 0.14 -0.04 2.70 2.83 3k2gB1 ALA 336 H -0.00 0.05 -0.23 -0.55 8.40 7.67 3k2gB1 ALA 336 HA 0.01 0.13 0.43 -0.75 4.34 4.15 3k2gB1 ALA 336 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3k2gB1 ALA 337 H -0.00 0.09 -0.23 -0.55 8.40 7.71 3k2gB1 ALA 337 HA 0.01 0.11 0.42 -0.75 4.34 4.12 3k2gB1 ALA 337 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 3k2gB1 LEU 338 H -0.01 0.30 -0.24 -0.55 8.37 7.87 3k2gB1 LEU 338 HA -0.01 0.06 0.37 -0.75 4.35 4.02 3k2gB1 LEU 338 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 3k2gB1 LEU 338 HB3 0.01 0.01 -0.01 -0.04 1.64 1.62 3k2gB1 LEU 338 HG -0.02 0.15 -0.24 -0.04 1.64 1.49 3k2gB1 LEU 338 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.70 3k2gB1 LEU 338 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.64 3k2gB1 GLU 339 H 0.01 0.41 -0.23 -0.55 8.60 8.25 3k2gB1 GLU 339 HA 0.03 0.06 0.44 -0.75 4.29 4.06 3k2gB1 GLU 339 HB2 0.02 -0.03 0.12 -0.04 2.09 2.17 3k2gB1 GLU 339 HB3 0.02 0.09 0.20 -0.04 1.99 2.26 3k2gB1 GLU 339 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.23 3k2gB1 GLU 339 HG3 0.02 0.01 -0.15 -0.04 2.34 2.18 3k2gB1 THR 340 H 0.02 0.35 -0.23 -0.55 8.28 7.86 3k2gB1 THR 340 HA 0.03 -0.09 0.42 -0.75 4.39 4.00 3k2gB1 THR 340 HB 0.02 0.11 0.15 -0.04 4.32 4.56 3k2gB1 THR 340 HG23 0.05 0.00 -0.19 -0.04 1.22 1.04 3k2gB1 LEU 341 H 0.02 0.35 -0.28 -0.55 8.37 7.92 3k2gB1 LEU 341 HA 0.04 0.17 0.30 -0.75 4.35 4.11 3k2gB1 LEU 341 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 3k2gB1 LEU 341 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 3k2gB1 LEU 341 HG 0.02 0.17 0.04 -0.04 1.64 1.83 3k2gB1 LEU 341 HD13 -0.00 -0.06 -0.09 -0.04 0.93 0.73 3k2gB1 LEU 341 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3k2gB1 VAL 343 HA -0.00 0.09 0.24 -0.75 4.13 3.70 3k2gB1 VAL 343 HB 0.02 0.04 0.14 -0.04 2.12 2.28 3k2gB1 VAL 343 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 3k2gB1 VAL 343 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.81 3k2gB1 THR 344 H 0.03 0.33 0.13 -0.55 8.28 8.22 3k2gB1 THR 344 HA 0.05 -0.05 0.36 -0.75 4.39 3.99 3k2gB1 THR 344 HB 0.05 0.08 0.16 -0.04 4.32 4.57 3k2gB1 THR 344 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.17 3k2gB1 ASN 345 H 0.06 0.86 -0.03 -0.55 8.53 8.87 3k2gB1 ASN 345 HA 0.16 0.02 0.40 -0.75 4.76 4.58 3k2gB1 ASN 345 HB2 0.07 0.19 0.12 -0.04 2.88 3.22 3k2gB1 ASN 345 HB3 0.15 -0.06 -0.15 -0.04 2.79 2.69 3k2gB1 ASN 345 HD21 0.10 0.18 0.10 -0.04 7.03 7.37 3k2gB1 ASN 345 HD22 0.12 0.56 0.09 -0.04 7.74 8.46 3k2gB1 PRO 346 HA -0.07 -0.00 0.38 -0.51 4.44 4.23 3k2gB1 PRO 346 HB2 0.06 0.12 0.05 -0.04 2.28 2.48 3k2gB1 PRO 346 HB3 0.08 -0.08 -0.01 -0.04 2.02 1.97 3k2gB1 PRO 346 HG2 0.00 0.04 0.24 -0.04 2.03 2.28 3k2gB1 PRO 346 HG3 -0.00 -0.04 0.10 -0.04 2.03 2.04 3k2gB1 PRO 346 HD2 0.02 0.06 -0.43 -0.04 3.68 3.29 3k2gB1 PRO 346 HD3 0.02 0.29 0.06 -0.04 3.65 3.98 3k2gB1 ARG 347 H 0.07 0.59 -0.26 -0.55 8.46 8.31 3k2gB1 ARG 347 HA 0.17 -0.03 0.39 -0.75 4.34 4.11 3k2gB1 ARG 347 HB2 0.06 0.07 0.09 -0.04 1.90 2.09 3k2gB1 ARG 347 HB3 0.08 0.14 0.11 -0.04 1.80 2.09 3k2gB1 ARG 347 HG2 0.08 -0.05 -0.15 -0.04 1.67 1.51 3k2gB1 ARG 347 HG3 0.06 0.04 -0.05 -0.04 1.67 1.68 3k2gB1 ARG 347 HD2 0.04 0.02 -0.11 -0.04 3.22 3.13 3k2gB1 ARG 347 HD3 0.05 0.00 -0.08 -0.04 3.22 3.15 3k2gB1 ARG 348 H 0.11 0.57 -0.13 -0.55 8.46 8.46 3k2gB1 ARG 348 HA 0.17 0.05 0.42 -0.75 4.34 4.23 3k2gB1 ARG 348 HB2 0.27 0.19 0.18 -0.04 1.90 2.51 3k2gB1 ARG 348 HB3 0.32 -0.02 0.00 -0.04 1.80 2.06 3k2gB1 ARG 348 HG2 0.12 -0.06 -0.02 -0.04 1.67 1.67 3k2gB1 ARG 348 HG3 0.12 0.20 0.00 -0.04 1.67 1.95 3k2gB1 ARG 348 HD2 0.15 -0.02 -0.07 -0.04 3.22 3.23 3k2gB1 ARG 348 HD3 0.12 0.02 -0.02 -0.04 3.22 3.29 3k2gB1 VAL 349 H -0.10 0.42 -0.39 -0.55 8.24 7.61 3k2gB1 VAL 349 HA -0.19 0.04 0.38 -0.75 4.13 3.61 3k2gB1 VAL 349 HB -0.52 0.21 0.11 -0.04 2.12 1.88 3k2gB1 VAL 349 HG13 -0.72 -0.04 -0.16 -0.04 0.97 0.00 3k2gB1 VAL 349 HG23 -1.19 0.04 -0.06 -0.04 0.95 -0.30 3k2gB1 PHE 350 H 0.16 0.34 -0.21 -0.55 8.34 8.08 3k2gB1 PHE 350 HA -0.00 0.11 0.76 -0.75 4.62 4.73 3k2gB1 PHE 350 HB2 -0.01 0.03 0.06 -0.04 3.15 3.19 3k2gB1 PHE 350 HB3 -0.03 -0.01 0.10 -0.04 3.06 3.08 3k2gB1 PHE 350 HD2 -0.03 0.18 0.06 -0.04 7.28 7.44 3k2gB1 PHE 350 HE2 -0.05 0.04 -0.11 -0.04 7.38 7.22 3k2gB1 PHE 350 HZ -0.05 -0.10 -0.16 -0.04 7.32 6.97 3k2gB1 ASP 351 H 0.19 0.47 -0.13 -0.55 8.40 8.38 3k2gB1 ASP 351 HA 0.05 0.26 1.13 -0.75 4.63 5.31 3k2gB1 ASP 351 HB2 0.09 -0.00 -0.13 -0.04 2.71 2.63 3k2gB1 ASP 351 HB3 0.11 0.02 0.06 -0.04 2.70 2.85 3k2gB1 ALA 352 H 0.01 0.73 0.26 -0.55 8.40 8.86 3k2gB1 ALA 352 HA 0.32 0.23 0.46 -0.75 4.34 4.59 3k2gB1 ALA 352 HB3 0.12 -0.03 0.01 -0.04 1.41 1.47 3k2gB1 SER 353 H 0.07 0.07 -0.31 -0.55 8.46 7.74 3k2gB1 SER 353 HA 0.06 0.08 0.45 -0.75 4.49 4.32 3k2gB1 SER 353 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 3k2gB1 SER 353 HB3 0.04 0.00 0.03 -0.04 3.93 3.95 3k2gB1 ILE 354 H 0.09 0.38 -0.41 -0.55 8.25 7.75 3k2gB1 ILE 354 HA 0.05 -0.09 0.49 -0.75 4.18 3.88 3k2gB1 ILE 354 HB 0.10 0.13 0.06 -0.04 1.89 2.15 3k2gB1 ILE 354 HG12 0.09 0.11 -0.01 -0.04 1.49 1.64 3k2gB1 ILE 354 HG13 0.09 0.03 -0.18 -0.04 1.21 1.11 3k2gB1 ILE 354 HG23 0.06 0.04 -0.05 -0.04 0.93 0.95 3k2gB1 ILE 354 HD13 0.05 -0.05 -0.13 -0.04 0.88 0.71 3k2gB1 GLU 355 H 0.04 -0.00 0.19 -0.55 8.60 8.28 3k2gB1 GLU 355 HA 0.04 0.02 0.39 -0.75 4.29 3.99 3k2gB1 GLU 355 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 3k2gB1 GLU 355 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 3k2gB1 GLU 355 HG2 0.04 0.10 -0.05 -0.04 2.34 2.40 3k2gB1 GLU 355 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 3k2gB1 GLY 356 H 0.05 -0.01 0.10 -0.55 8.43 8.01 3k2gB1 GLY 356 HA2 0.04 0.28 0.55 -0.51 4.01 4.37 3k2gB1 GLY 356 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 3k2gB1 HIS 357 H 0.01 0.15 0.03 -0.55 8.41 8.06 3k2gB1 HIS 357 HA -0.02 0.07 0.19 -0.75 4.63 4.11 3k2gB1 HIS 357 HB2 -0.01 -0.06 -0.38 -0.04 3.26 2.77 3k2gB1 HIS 357 HB3 -0.01 0.12 0.09 -0.04 3.20 3.36 3k2gB1 HIS 357 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3k2gB1 HIS 357 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67