============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 1 0.900 -1.395 66.202 82.521 -99.200 -91.000 HIS 2 0.900 -5.938 60.518 86.295 -99.200 -91.000 HIS 3 0.900 -9.437 66.440 79.579 -99.200 -91.000 HIS 4 0.900 -14.845 65.266 80.543 -99.200 -91.000 HIS 13 0.900 -2.593 59.537 98.914 -99.200 -91.000 PHE 28 1.000 13.123 44.910 84.953 -99.200 -91.000 TRP 31 1.040 12.811 34.495 91.217 -99.200 -91.000 TRP6 31 1.020 12.141 36.087 92.881 -99.200 -91.000 HIS 44 0.900 -2.985 51.879 86.383 -99.200 -91.000 TYR 57 0.840 16.110 50.763 85.814 -99.200 -91.000 PHE 61 1.000 18.691 50.302 90.221 -99.200 -91.000 HIS 75 0.900 5.984 36.486 72.446 -99.200 -91.000 PHE 77 1.000 3.579 42.407 78.989 -99.200 -91.000 TRP 84 1.040 2.235 53.177 78.830 -99.200 -91.000 TRP6 84 1.020 0.661 54.911 78.650 -99.200 -91.000 HIS 94 0.900 8.999 52.380 67.134 -99.200 -91.000 TRP 103 1.040 10.274 43.913 54.703 -99.200 -91.000 TRP6 103 1.020 9.199 42.053 53.701 -99.200 -91.000 PHE 108 1.000 -4.518 54.520 54.128 -99.200 -91.000 TYR 129 0.840 11.787 60.882 62.014 -99.200 -91.000 HIS 130 0.900 14.659 67.907 64.013 -99.200 -91.000 TYR 133 0.840 14.193 57.830 64.356 -99.200 -91.000 TYR 143 0.840 15.329 58.243 50.262 -99.200 -91.000 HIS 144 0.900 12.096 55.866 53.084 -99.200 -91.000 HIS 149 0.900 0.219 57.330 46.882 -99.200 -91.000 TYR 160 0.840 4.197 74.776 65.161 -99.200 -91.000 TYR 162 0.840 -4.513 80.381 65.817 -99.200 -91.000 HIS 180 0.900 -19.492 70.751 45.100 -99.200 -91.000 TYR 188 0.840 -11.091 62.301 43.213 -99.200 -91.000 HIS 211 0.900 -20.810 77.287 53.407 -99.200 -91.000 TYR 212 0.840 -18.525 69.663 50.664 -99.200 -91.000 HIS 216 0.900 -21.085 72.574 48.079 -99.200 -91.000 PHE 230 1.000 -4.492 62.562 46.666 -99.200 -91.000 TYR 243 0.840 -15.900 64.642 60.529 -99.200 -91.000 HIS 246 0.900 -18.040 59.331 64.697 -99.200 -91.000 TYR 247 0.840 -7.900 57.390 61.900 -99.200 -91.000 PHE 248 1.000 -7.121 57.747 66.927 -99.200 -91.000 HIS 265 0.900 -2.758 47.704 62.219 -99.200 -91.000 TYR 285 0.840 -15.277 48.951 70.090 -99.200 -91.000 TYR 305 0.840 -1.586 42.901 73.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dk5A1 HIS 5 HA -0.15 -0.01 0.17 -0.75 4.63 3.89 1dk5A1 HIS 5 HB2 -0.05 0.03 -0.05 -0.04 3.26 3.15 1dk5A1 HIS 5 HB3 -0.04 -0.02 0.05 -0.04 3.20 3.14 1dk5A1 HIS 5 HD2 0.04 0.01 -0.06 -0.04 6.97 6.91 1dk5A1 HIS 5 HE1 0.01 -0.03 0.08 -0.04 7.75 7.76 1dk5A1 HIS 6 H -0.46 0.15 0.02 -0.55 8.41 7.58 1dk5A1 HIS 6 HA -0.03 0.10 0.95 -0.75 4.63 4.89 1dk5A1 HIS 6 HB2 0.02 0.21 -0.08 -0.04 3.26 3.37 1dk5A1 HIS 6 HB3 0.04 -0.05 -0.21 -0.04 3.20 2.94 1dk5A1 HIS 6 HD2 0.07 0.01 -0.22 -0.04 6.97 6.78 1dk5A1 HIS 6 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 1dk5A1 HIS 7 H 0.11 0.12 0.06 -0.55 8.41 8.15 1dk5A1 HIS 7 HA 0.08 0.14 0.47 -0.75 4.63 4.56 1dk5A1 HIS 7 HB2 -0.01 0.08 0.12 -0.04 3.26 3.41 1dk5A1 HIS 7 HB3 0.01 -0.01 0.14 -0.04 3.20 3.31 1dk5A1 HIS 7 HD2 0.07 0.08 0.09 -0.04 6.97 7.18 1dk5A1 HIS 7 HE1 -0.03 0.10 0.02 -0.04 7.75 7.79 1dk5A1 HIS 8 H -2.03 0.10 0.17 -0.55 8.41 6.11 1dk5A1 HIS 8 HA -0.25 0.13 0.41 -0.75 4.63 4.17 1dk5A1 HIS 8 HB2 -0.47 -0.01 0.15 -0.04 3.26 2.90 1dk5A1 HIS 8 HB3 -0.71 -0.06 0.10 -0.04 3.20 2.50 1dk5A1 HIS 8 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.91 1dk5A1 HIS 8 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1dk5A1 MET 9 H 0.54 -0.12 -0.31 -0.55 8.47 8.04 1dk5A1 MET 9 HA 0.20 0.17 0.74 -0.75 4.52 4.87 1dk5A1 MET 9 HB2 0.31 0.10 0.12 -0.04 2.15 2.64 1dk5A1 MET 9 HB3 0.14 -0.06 0.11 -0.04 2.03 2.18 1dk5A1 MET 9 HG2 0.16 0.03 -0.08 -0.04 2.63 2.70 1dk5A1 MET 9 HG3 0.46 -0.11 -0.04 -0.04 2.56 2.84 1dk5A1 MET 9 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1dk5A1 ALA 10 H 0.21 -0.13 -0.21 -0.55 8.40 7.72 1dk5A1 ALA 10 HA 0.06 -0.12 0.23 -0.75 4.34 3.75 1dk5A1 ALA 10 HB3 0.09 0.04 0.04 -0.04 1.41 1.55 1dk5A1 SER 11 H 0.01 0.46 0.43 -0.55 8.46 8.82 1dk5A1 SER 11 HA -0.03 0.22 0.84 -0.75 4.49 4.77 1dk5A1 SER 11 HB2 -0.06 0.13 -0.42 -0.04 3.95 3.55 1dk5A1 SER 11 HB3 -0.04 -0.21 -0.12 -0.04 3.93 3.52 1dk5A1 LEU 12 H 0.00 0.04 0.18 -0.55 8.37 8.05 1dk5A1 LEU 12 HA -0.10 0.15 0.42 -0.75 4.35 4.06 1dk5A1 LEU 12 HB2 0.12 -0.06 -0.02 -0.04 1.64 1.65 1dk5A1 LEU 12 HB3 0.14 -0.11 -0.01 -0.04 1.64 1.62 1dk5A1 LEU 12 HG 0.18 -0.01 -0.51 -0.04 1.64 1.26 1dk5A1 LEU 12 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1dk5A1 LEU 12 HD23 0.31 -0.01 -0.28 -0.04 0.89 0.87 1dk5A1 THR 13 H 0.00 0.30 0.23 -0.55 8.28 8.26 1dk5A1 THR 13 HA -0.56 0.15 0.92 -0.75 4.39 4.13 1dk5A1 THR 13 HB -0.04 -0.04 -0.11 -0.04 4.32 4.09 1dk5A1 THR 13 HG23 -0.24 0.04 -0.05 -0.04 1.22 0.93 1dk5A1 VAL 14 H 0.30 0.16 0.07 -0.55 8.24 8.22 1dk5A1 VAL 14 HA 0.22 0.35 1.00 -0.75 4.13 4.95 1dk5A1 VAL 14 HB 0.16 0.05 0.08 -0.04 2.12 2.37 1dk5A1 VAL 14 HG13 0.25 -0.04 -0.55 -0.04 0.97 0.59 1dk5A1 VAL 14 HG23 0.17 0.03 -0.10 -0.04 0.95 1.01 1dk5A1 PRO 15 HA 0.03 0.02 0.36 -0.51 4.44 4.33 1dk5A1 PRO 15 HB2 0.07 -0.05 -0.35 -0.04 2.28 1.91 1dk5A1 PRO 15 HB3 0.06 -0.01 0.01 -0.04 2.02 2.04 1dk5A1 PRO 15 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 1dk5A1 PRO 15 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1dk5A1 PRO 15 HD2 0.10 0.02 0.19 -0.04 3.68 3.95 1dk5A1 PRO 15 HD3 0.14 0.41 0.33 -0.04 3.65 4.48 1dk5A1 ALA 16 H 0.01 0.09 0.15 -0.55 8.40 8.11 1dk5A1 ALA 16 HA -0.06 0.14 0.56 -0.75 4.34 4.23 1dk5A1 ALA 16 HB3 -0.12 -0.00 0.11 -0.04 1.41 1.35 1dk5A1 HIS 17 H 0.06 0.05 -0.10 -0.55 8.41 7.88 1dk5A1 HIS 17 HA 0.02 0.16 0.73 -0.75 4.63 4.79 1dk5A1 HIS 17 HB2 0.02 -0.03 0.17 -0.04 3.26 3.38 1dk5A1 HIS 17 HB3 0.02 0.02 0.01 -0.04 3.20 3.20 1dk5A1 HIS 17 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 1dk5A1 HIS 17 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1dk5A1 VAL 18 H 0.05 0.18 -0.09 -0.55 8.24 7.83 1dk5A1 VAL 18 HA 0.08 0.17 0.62 -0.75 4.13 4.24 1dk5A1 VAL 18 HB 0.07 0.08 0.04 -0.04 2.12 2.27 1dk5A1 VAL 18 HG13 0.07 0.03 -0.06 -0.04 0.97 0.98 1dk5A1 VAL 18 HG23 0.04 -0.02 0.02 -0.04 0.95 0.95 1dk5A1 PRO 19 HA 0.05 -0.01 0.40 -0.51 4.44 4.37 1dk5A1 PRO 19 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 1dk5A1 PRO 19 HB3 0.05 -0.06 0.06 -0.04 2.02 2.03 1dk5A1 PRO 19 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1dk5A1 PRO 19 HG3 0.05 0.05 0.09 -0.04 2.03 2.19 1dk5A1 PRO 19 HD2 0.07 0.12 0.19 -0.04 3.68 4.02 1dk5A1 PRO 19 HD3 0.07 0.19 0.31 -0.04 3.65 4.17 1dk5A1 SER 20 H 0.04 0.04 0.17 -0.55 8.46 8.16 1dk5A1 SER 20 HA 0.04 0.24 0.56 -0.75 4.49 4.58 1dk5A1 SER 20 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 1dk5A1 SER 20 HB3 0.03 0.12 0.14 -0.04 3.93 4.19 1dk5A1 ALA 21 H 0.04 0.19 0.15 -0.55 8.40 8.23 1dk5A1 ALA 21 HA 0.06 0.16 0.38 -0.75 4.34 4.19 1dk5A1 ALA 21 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1dk5A1 ALA 22 H 0.04 0.11 -0.05 -0.55 8.40 7.95 1dk5A1 ALA 22 HA 0.07 0.11 0.37 -0.75 4.34 4.13 1dk5A1 ALA 22 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1dk5A1 GLU 23 H 0.05 -0.00 -0.59 -0.55 8.60 7.51 1dk5A1 GLU 23 HA 0.04 0.05 0.37 -0.75 4.29 4.00 1dk5A1 GLU 23 HB2 0.05 0.18 0.12 -0.04 2.09 2.40 1dk5A1 GLU 23 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1dk5A1 GLU 23 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 1dk5A1 GLU 23 HG3 0.03 -0.11 0.03 -0.04 2.34 2.25 1dk5A1 ASP 24 H 0.06 0.56 -0.11 -0.55 8.40 8.37 1dk5A1 ASP 24 HA 0.06 0.05 0.37 -0.75 4.63 4.36 1dk5A1 ASP 24 HB2 0.08 0.08 0.09 -0.04 2.71 2.91 1dk5A1 ASP 24 HB3 0.08 -0.03 -0.06 -0.04 2.70 2.65 1dk5A1 CYS 25 H 0.11 0.41 -0.32 -0.55 8.50 8.15 1dk5A1 CYS 25 HA 0.21 0.02 0.38 -0.75 4.58 4.43 1dk5A1 CYS 25 HB2 0.16 0.08 0.12 -0.04 2.97 3.29 1dk5A1 CYS 25 HB3 0.26 -0.01 -0.08 -0.04 2.97 3.11 1dk5A1 GLU 26 H 0.11 0.63 0.00 -0.55 8.60 8.79 1dk5A1 GLU 26 HA 0.16 0.01 0.32 -0.75 4.29 4.02 1dk5A1 GLU 26 HB2 0.08 0.09 0.15 -0.04 2.09 2.36 1dk5A1 GLU 26 HB3 0.05 0.03 0.09 -0.04 1.99 2.12 1dk5A1 GLU 26 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 1dk5A1 GLU 26 HG3 0.11 -0.01 0.04 -0.04 2.34 2.43 1dk5A1 GLN 27 H 0.04 0.43 -0.29 -0.55 8.47 8.11 1dk5A1 GLN 27 HA -0.00 -0.00 0.23 -0.75 4.36 3.84 1dk5A1 GLN 27 HB2 0.02 0.10 0.08 -0.04 2.15 2.32 1dk5A1 GLN 27 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.89 1dk5A1 GLN 27 HG2 0.03 0.03 0.05 -0.04 2.40 2.47 1dk5A1 GLN 27 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.35 1dk5A1 GLN 27 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1dk5A1 GLN 27 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 1dk5A1 LEU 28 H 0.02 0.67 -0.11 -0.55 8.37 8.40 1dk5A1 LEU 28 HA -0.16 -0.01 0.35 -0.75 4.35 3.77 1dk5A1 LEU 28 HB2 0.04 0.31 0.13 -0.04 1.64 2.08 1dk5A1 LEU 28 HB3 0.11 -0.04 0.07 -0.04 1.64 1.73 1dk5A1 LEU 28 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 1dk5A1 LEU 28 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 1dk5A1 LEU 28 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.81 1dk5A1 ARG 29 H -0.02 0.96 -0.06 -0.55 8.46 8.79 1dk5A1 ARG 29 HA 0.11 -0.02 0.38 -0.75 4.34 4.06 1dk5A1 ARG 29 HB2 -0.52 -0.04 0.04 -0.04 1.90 1.33 1dk5A1 ARG 29 HB3 -0.10 0.23 0.20 -0.04 1.80 2.09 1dk5A1 ARG 29 HG2 -0.40 -0.02 -0.04 -0.04 1.67 1.17 1dk5A1 ARG 29 HG3 -0.16 -0.05 -0.24 -0.04 1.67 1.18 1dk5A1 ARG 29 HD2 -0.17 -0.04 0.06 -0.04 3.22 3.02 1dk5A1 ARG 29 HD3 -1.54 0.01 -0.00 -0.04 3.22 1.65 1dk5A1 SER 30 H -0.09 0.72 -0.16 -0.55 8.46 8.38 1dk5A1 SER 30 HA -0.11 -0.08 0.46 -0.75 4.49 4.00 1dk5A1 SER 30 HB2 -0.04 0.15 0.10 -0.04 3.95 4.13 1dk5A1 SER 30 HB3 -0.04 -0.09 0.20 -0.04 3.93 3.96 1dk5A1 ALA 31 H -0.47 0.50 -1.08 -0.55 8.40 6.80 1dk5A1 ALA 31 HA -0.14 0.10 0.88 -0.75 4.34 4.43 1dk5A1 ALA 31 HB3 -0.38 0.06 0.11 -0.04 1.41 1.15 1dk5A1 PHE 32 H -0.22 0.38 0.08 -0.55 8.34 8.03 1dk5A1 PHE 32 HA -0.06 0.15 0.91 -0.75 4.62 4.86 1dk5A1 PHE 32 HB2 -0.08 0.09 0.14 -0.04 3.15 3.25 1dk5A1 PHE 32 HB3 -0.06 -0.06 0.12 -0.04 3.06 3.02 1dk5A1 PHE 32 HD2 -0.01 -0.00 0.03 -0.04 7.28 7.26 1dk5A1 PHE 32 HE2 -0.00 -0.08 -0.11 -0.04 7.38 7.15 1dk5A1 PHE 32 HZ -0.07 -0.07 -0.13 -0.04 7.32 7.01 1dk5A1 LYS 33 H -0.16 0.08 -0.02 -0.55 8.42 7.76 1dk5A1 LYS 33 HA -0.21 0.02 0.37 -0.75 4.32 3.74 1dk5A1 LYS 33 HB2 -0.53 0.05 0.08 -0.04 1.87 1.43 1dk5A1 LYS 33 HB3 -0.47 0.01 -0.00 -0.04 1.79 1.28 1dk5A1 LYS 33 HG2 -0.13 0.02 0.04 -0.04 1.46 1.35 1dk5A1 LYS 33 HG3 -0.15 -0.00 0.09 -0.04 1.46 1.36 1dk5A1 LYS 33 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1dk5A1 LYS 33 HD3 -0.13 0.02 0.03 -0.04 1.68 1.57 1dk5A1 LYS 33 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.76 1dk5A1 LYS 33 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 1dk5A1 GLY 34 H -0.27 0.13 0.19 -0.55 8.43 7.94 1dk5A1 GLY 34 HA2 -0.20 0.03 0.44 -0.51 4.01 3.77 1dk5A1 GLY 34 HA3 -0.57 0.02 0.25 -0.51 4.01 3.20 1dk5A1 TRP 35 H -0.78 0.79 0.38 -0.55 7.97 7.81 1dk5A1 TRP 35 HA 0.02 0.21 0.90 -0.75 4.62 4.99 1dk5A1 TRP 35 HB2 0.02 -0.01 -0.01 -0.04 3.23 3.19 1dk5A1 TRP 35 HB3 0.01 -0.01 0.13 -0.04 3.23 3.32 1dk5A1 TRP 35 HD1 0.01 0.07 -0.24 -0.04 7.22 7.02 1dk5A1 TRP 35 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.08 1dk5A1 TRP 35 HE3 0.00 -0.03 -0.06 -0.04 7.59 7.47 1dk5A1 TRP 35 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 1dk5A1 TRP 35 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.09 1dk5A1 TRP 35 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1dk5A1 GLY 36 H -0.03 0.23 -0.39 -0.55 8.43 7.69 1dk5A1 GLY 36 HA2 0.11 0.16 0.31 -0.51 4.01 4.08 1dk5A1 GLY 36 HA3 0.09 0.01 0.18 -0.51 4.01 3.79 1dk5A1 THR 37 H 0.19 0.91 -0.16 -0.55 8.28 8.66 1dk5A1 THR 37 HA 0.11 0.14 0.93 -0.75 4.39 4.81 1dk5A1 THR 37 HB 0.11 0.07 0.25 -0.04 4.32 4.71 1dk5A1 THR 37 HG23 0.04 -0.05 0.14 -0.04 1.22 1.31 1dk5A1 ASN 38 H 0.10 0.51 -0.41 -0.55 8.53 8.18 1dk5A1 ASN 38 HA 0.07 0.14 0.88 -0.75 4.76 5.09 1dk5A1 ASN 38 HB2 0.10 0.06 -0.05 -0.04 2.88 2.95 1dk5A1 ASN 38 HB3 -0.00 0.07 0.25 -0.04 2.79 3.07 1dk5A1 ASN 38 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.04 1dk5A1 ASN 38 HD22 0.07 0.15 0.04 -0.04 7.74 7.96 1dk5A1 GLU 39 H 0.04 0.23 -0.16 -0.55 8.60 8.16 1dk5A1 GLU 39 HA 0.17 0.18 0.53 -0.75 4.29 4.41 1dk5A1 GLU 39 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.04 1dk5A1 GLU 39 HB3 -0.14 0.01 0.07 -0.04 1.99 1.89 1dk5A1 GLU 39 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1dk5A1 GLU 39 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.22 1dk5A1 LYS 40 H 0.01 0.14 0.03 -0.55 8.42 8.04 1dk5A1 LYS 40 HA 0.01 0.06 0.29 -0.75 4.32 3.93 1dk5A1 LYS 40 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1dk5A1 LYS 40 HB3 0.01 0.11 -0.02 -0.04 1.79 1.84 1dk5A1 LYS 40 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1dk5A1 LYS 40 HG3 -0.02 -0.14 0.09 -0.04 1.46 1.35 1dk5A1 LYS 40 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1dk5A1 LYS 40 HD3 -0.01 0.06 0.00 -0.04 1.68 1.70 1dk5A1 LYS 40 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1dk5A1 LYS 40 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 1dk5A1 LEU 41 H 0.03 0.06 -0.65 -0.55 8.37 7.27 1dk5A1 LEU 41 HA 0.03 0.12 0.40 -0.75 4.35 4.14 1dk5A1 LEU 41 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.53 1dk5A1 LEU 41 HB3 -0.01 0.14 -0.01 -0.04 1.64 1.71 1dk5A1 LEU 41 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 1dk5A1 LEU 41 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1dk5A1 LEU 41 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 1dk5A1 ILE 42 H 0.05 0.29 -0.09 -0.55 8.25 7.94 1dk5A1 ILE 42 HA 0.03 0.07 0.50 -0.75 4.18 4.03 1dk5A1 ILE 42 HB 0.14 0.05 0.30 -0.04 1.89 2.34 1dk5A1 ILE 42 HG12 -0.03 -0.02 0.06 -0.04 1.49 1.45 1dk5A1 ILE 42 HG13 -0.07 0.01 0.11 -0.04 1.21 1.22 1dk5A1 ILE 42 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.88 1dk5A1 ILE 42 HD13 0.10 0.01 0.03 -0.04 0.88 0.97 1dk5A1 ILE 43 H 0.11 0.76 0.01 -0.55 8.25 8.58 1dk5A1 ILE 43 HA 0.09 0.02 0.40 -0.75 4.18 3.94 1dk5A1 ILE 43 HB 0.06 0.05 -0.07 -0.04 1.89 1.89 1dk5A1 ILE 43 HG12 0.31 0.01 -0.01 -0.04 1.49 1.76 1dk5A1 ILE 43 HG13 0.21 0.12 -0.07 -0.04 1.21 1.43 1dk5A1 ILE 43 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 1dk5A1 ILE 43 HD13 -0.08 -0.06 -0.09 -0.04 0.88 0.61 1dk5A1 SER 44 H 0.07 0.25 -0.55 -0.55 8.46 7.69 1dk5A1 SER 44 HA 0.21 0.12 0.41 -0.75 4.49 4.47 1dk5A1 SER 44 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 1dk5A1 SER 44 HB3 0.05 0.16 0.13 -0.04 3.93 4.23 1dk5A1 ILE 45 H 0.09 0.18 -0.55 -0.55 8.25 7.43 1dk5A1 ILE 45 HA 0.12 0.24 0.94 -0.75 4.18 4.72 1dk5A1 ILE 45 HB 0.07 -0.01 0.14 -0.04 1.89 2.05 1dk5A1 ILE 45 HG12 0.06 -0.02 -0.12 -0.04 1.49 1.37 1dk5A1 ILE 45 HG13 0.05 0.44 0.01 -0.04 1.21 1.67 1dk5A1 ILE 45 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1dk5A1 ILE 45 HD13 0.03 -0.05 -0.08 -0.04 0.88 0.74 1dk5A1 LEU 46 H 0.11 0.60 0.17 -0.55 8.37 8.70 1dk5A1 LEU 46 HA 0.19 0.05 0.41 -0.75 4.35 4.23 1dk5A1 LEU 46 HB2 0.16 0.02 0.11 -0.04 1.64 1.90 1dk5A1 LEU 46 HB3 0.29 0.02 0.04 -0.04 1.64 1.95 1dk5A1 LEU 46 HG 0.10 0.06 0.13 -0.04 1.64 1.89 1dk5A1 LEU 46 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.94 1dk5A1 LEU 46 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.87 1dk5A1 ALA 47 H 0.01 0.24 -0.20 -0.55 8.40 7.91 1dk5A1 ALA 47 HA -0.40 0.10 0.41 -0.75 4.34 3.70 1dk5A1 ALA 47 HB3 -0.42 0.06 0.04 -0.04 1.41 1.04 1dk5A1 HIS 48 H 0.10 0.25 -0.99 -0.55 8.41 7.23 1dk5A1 HIS 48 HA 0.05 0.29 0.85 -0.75 4.63 5.06 1dk5A1 HIS 48 HB2 0.04 0.09 0.02 -0.04 3.26 3.37 1dk5A1 HIS 48 HB3 0.04 -0.11 0.27 -0.04 3.20 3.36 1dk5A1 HIS 48 HD2 -0.02 -0.05 -0.12 -0.04 6.97 6.74 1dk5A1 HIS 48 HE1 -0.08 -0.06 -0.01 -0.04 7.75 7.56 1dk5A1 ARG 49 H 0.25 0.37 -0.18 -0.55 8.46 8.35 1dk5A1 ARG 49 HA 0.17 0.03 0.73 -0.75 4.34 4.52 1dk5A1 ARG 49 HB2 0.20 0.13 0.07 -0.04 1.90 2.26 1dk5A1 ARG 49 HB3 0.12 -0.17 -0.00 -0.04 1.80 1.71 1dk5A1 ARG 49 HG2 0.16 0.30 -0.40 -0.04 1.67 1.68 1dk5A1 ARG 49 HG3 0.12 -0.14 -0.12 -0.04 1.67 1.49 1dk5A1 ARG 49 HD2 0.10 -0.17 0.01 -0.04 3.22 3.12 1dk5A1 ARG 49 HD3 0.13 0.18 0.21 -0.04 3.22 3.70 1dk5A1 THR 50 H 0.13 0.05 0.11 -0.55 8.28 8.02 1dk5A1 THR 50 HA 0.15 0.22 0.53 -0.75 4.39 4.55 1dk5A1 THR 50 HB 0.16 0.11 0.20 -0.04 4.32 4.75 1dk5A1 THR 50 HG23 0.13 0.03 -0.01 -0.04 1.22 1.33 1dk5A1 ALA 51 H 0.03 0.24 0.23 -0.55 8.40 8.35 1dk5A1 ALA 51 HA -0.12 0.25 0.46 -0.75 4.34 4.18 1dk5A1 ALA 51 HB3 -0.08 0.02 0.19 -0.04 1.41 1.50 1dk5A1 ALA 52 H 0.04 0.19 -0.03 -0.55 8.40 8.05 1dk5A1 ALA 52 HA -0.01 0.08 0.49 -0.75 4.34 4.15 1dk5A1 ALA 52 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1dk5A1 GLN 53 H 0.04 0.14 -0.45 -0.55 8.47 7.65 1dk5A1 GLN 53 HA 0.03 0.04 0.51 -0.75 4.36 4.19 1dk5A1 GLN 53 HB2 0.07 0.14 0.12 -0.04 2.15 2.44 1dk5A1 GLN 53 HB3 0.07 0.07 -0.00 -0.04 2.02 2.12 1dk5A1 GLN 53 HG2 0.05 0.02 0.02 -0.04 2.40 2.44 1dk5A1 GLN 53 HG3 0.05 -0.07 0.01 -0.04 2.39 2.34 1dk5A1 GLN 53 HE21 0.07 0.11 0.02 -0.04 6.97 7.13 1dk5A1 GLN 53 HE22 0.05 -0.02 0.02 -0.04 7.69 7.69 1dk5A1 ARG 54 H 0.00 0.54 -0.10 -0.55 8.46 8.35 1dk5A1 ARG 54 HA 0.02 0.03 0.51 -0.75 4.34 4.15 1dk5A1 ARG 54 HB2 -0.10 0.09 0.12 -0.04 1.90 1.97 1dk5A1 ARG 54 HB3 -0.06 -0.01 0.11 -0.04 1.80 1.80 1dk5A1 ARG 54 HG2 0.06 -0.10 -0.02 -0.04 1.67 1.57 1dk5A1 ARG 54 HG3 -0.01 0.35 -0.08 -0.04 1.67 1.88 1dk5A1 ARG 54 HD2 -0.11 -0.13 0.07 -0.04 3.22 3.01 1dk5A1 ARG 54 HD3 0.08 0.17 -0.01 -0.04 3.22 3.42 1dk5A1 LYS 55 H -0.02 0.38 -0.31 -0.55 8.42 7.92 1dk5A1 LYS 55 HA -0.03 0.05 0.37 -0.75 4.32 3.96 1dk5A1 LYS 55 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 1dk5A1 LYS 55 HB3 -0.01 0.08 0.14 -0.04 1.79 1.95 1dk5A1 LYS 55 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.21 1dk5A1 LYS 55 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1dk5A1 LYS 55 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1dk5A1 LYS 55 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 1dk5A1 LYS 55 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1dk5A1 LYS 55 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1dk5A1 LEU 56 H 0.01 0.45 -0.13 -0.55 8.37 8.15 1dk5A1 LEU 56 HA 0.02 0.02 0.45 -0.75 4.35 4.09 1dk5A1 LEU 56 HB2 0.02 0.08 0.16 -0.04 1.64 1.85 1dk5A1 LEU 56 HB3 0.03 0.10 0.14 -0.04 1.64 1.87 1dk5A1 LEU 56 HG 0.03 -0.09 -0.02 -0.04 1.64 1.52 1dk5A1 LEU 56 HD13 0.02 -0.02 0.10 -0.04 0.93 0.99 1dk5A1 LEU 56 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1dk5A1 ILE 57 H 0.04 0.46 -0.41 -0.55 8.25 7.79 1dk5A1 ILE 57 HA 0.09 -0.02 0.43 -0.75 4.18 3.93 1dk5A1 ILE 57 HB 0.04 0.19 0.23 -0.04 1.89 2.30 1dk5A1 ILE 57 HG12 0.08 -0.11 0.04 -0.04 1.49 1.45 1dk5A1 ILE 57 HG13 0.06 0.39 0.13 -0.04 1.21 1.74 1dk5A1 ILE 57 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 1dk5A1 ILE 57 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.80 1dk5A1 ARG 58 H 0.02 0.74 -0.01 -0.55 8.46 8.66 1dk5A1 ARG 58 HA 0.03 -0.08 0.31 -0.75 4.34 3.84 1dk5A1 ARG 58 HB2 -0.01 0.18 0.19 -0.04 1.90 2.22 1dk5A1 ARG 58 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.68 1dk5A1 ARG 58 HG2 -0.06 -0.18 0.04 -0.04 1.67 1.43 1dk5A1 ARG 58 HG3 -0.03 0.15 0.10 -0.04 1.67 1.85 1dk5A1 ARG 58 HD2 -0.08 0.10 -0.10 -0.04 3.22 3.10 1dk5A1 ARG 58 HD3 -0.06 0.03 -0.09 -0.04 3.22 3.06 1dk5A1 GLN 59 H 0.04 0.34 -0.56 -0.55 8.47 7.75 1dk5A1 GLN 59 HA 0.05 0.06 0.64 -0.75 4.36 4.35 1dk5A1 GLN 59 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 1dk5A1 GLN 59 HB3 0.02 -0.05 0.07 -0.04 2.02 2.03 1dk5A1 GLN 59 HG2 0.01 -0.09 -0.03 -0.04 2.40 2.25 1dk5A1 GLN 59 HG3 0.01 0.89 0.16 -0.04 2.39 3.41 1dk5A1 GLN 59 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1dk5A1 GLN 59 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1dk5A1 THR 60 H 0.08 0.73 0.09 -0.55 8.28 8.63 1dk5A1 THR 60 HA 0.06 0.01 0.43 -0.75 4.39 4.14 1dk5A1 THR 60 HB 0.06 -0.09 0.03 -0.04 4.32 4.28 1dk5A1 THR 60 HG23 0.04 0.08 0.09 -0.04 1.22 1.39 1dk5A1 TYR 61 H 0.24 0.73 -0.18 -0.55 8.29 8.52 1dk5A1 TYR 61 HA 0.28 0.03 0.46 -0.75 4.56 4.57 1dk5A1 TYR 61 HB2 0.09 0.01 -0.03 -0.04 3.06 3.09 1dk5A1 TYR 61 HB3 0.07 0.02 -0.01 -0.04 2.98 3.02 1dk5A1 TYR 61 HD2 0.06 0.12 -0.25 -0.04 7.15 7.04 1dk5A1 TYR 61 HE2 -0.02 -0.00 -0.22 -0.04 6.85 6.57 1dk5A1 ALA 62 H 0.20 0.31 -0.39 -0.55 8.40 7.97 1dk5A1 ALA 62 HA 0.23 0.39 0.53 -0.75 4.34 4.74 1dk5A1 ALA 62 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1dk5A1 GLU 63 H 0.07 0.46 0.01 -0.55 8.60 8.60 1dk5A1 GLU 63 HA 0.01 0.09 0.48 -0.75 4.29 4.12 1dk5A1 GLU 63 HB2 0.02 0.02 0.12 -0.04 2.09 2.22 1dk5A1 GLU 63 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1dk5A1 GLU 63 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 1dk5A1 GLU 63 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 1dk5A1 THR 64 H -0.01 0.21 -0.39 -0.55 8.28 7.55 1dk5A1 THR 64 HA -0.18 0.22 1.01 -0.75 4.39 4.69 1dk5A1 THR 64 HB -0.39 -0.04 0.09 -0.04 4.32 3.94 1dk5A1 THR 64 HG23 -0.08 0.03 -0.04 -0.04 1.22 1.10 1dk5A1 PHE 65 H 0.04 0.18 -0.14 -0.55 8.34 7.86 1dk5A1 PHE 65 HA -0.09 0.22 0.94 -0.75 4.62 4.94 1dk5A1 PHE 65 HB2 -0.33 0.26 0.14 -0.04 3.15 3.17 1dk5A1 PHE 65 HB3 -0.15 -0.05 0.17 -0.04 3.06 2.99 1dk5A1 PHE 65 HD2 -0.34 0.07 0.03 -0.04 7.28 7.00 1dk5A1 PHE 65 HE2 -0.16 -0.05 -0.09 -0.04 7.38 7.05 1dk5A1 PHE 65 HZ -0.11 -0.03 -0.09 -0.04 7.32 7.05 1dk5A1 GLY 66 H 0.04 0.18 -0.10 -0.55 8.43 8.00 1dk5A1 GLY 66 HA2 0.04 0.09 0.38 -0.51 4.01 4.01 1dk5A1 GLY 66 HA3 0.04 -0.03 0.27 -0.51 4.01 3.79 1dk5A1 GLU 67 H 0.18 0.04 -0.89 -0.55 8.60 7.38 1dk5A1 GLU 67 HA 0.08 0.15 0.88 -0.75 4.29 4.64 1dk5A1 GLU 67 HB2 0.08 0.06 -0.01 -0.04 2.09 2.17 1dk5A1 GLU 67 HB3 0.19 0.03 -0.02 -0.04 1.99 2.14 1dk5A1 GLU 67 HG2 0.13 -0.02 -0.42 -0.04 2.34 1.99 1dk5A1 GLU 67 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 1dk5A1 ASP 68 H 0.04 0.16 0.07 -0.55 8.40 8.12 1dk5A1 ASP 68 HA 0.04 0.16 0.70 -0.75 4.63 4.78 1dk5A1 ASP 68 HB2 -0.00 0.11 0.04 -0.04 2.71 2.82 1dk5A1 ASP 68 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.75 1dk5A1 LEU 69 H -0.15 0.26 0.09 -0.55 8.37 8.02 1dk5A1 LEU 69 HA -0.76 0.11 0.22 -0.75 4.35 3.17 1dk5A1 LEU 69 HB2 -0.80 0.06 0.04 -0.04 1.64 0.89 1dk5A1 LEU 69 HB3 -0.23 -0.05 0.14 -0.04 1.64 1.46 1dk5A1 LEU 69 HG -0.16 0.01 -0.20 -0.04 1.64 1.24 1dk5A1 LEU 69 HD13 -0.23 0.00 -0.13 -0.04 0.93 0.53 1dk5A1 LEU 69 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 1dk5A1 LEU 70 H -0.14 0.12 -0.14 -0.55 8.37 7.66 1dk5A1 LEU 70 HA -0.12 0.11 0.23 -0.75 4.35 3.81 1dk5A1 LEU 70 HB2 -0.09 -0.04 0.02 -0.04 1.64 1.49 1dk5A1 LEU 70 HB3 -0.10 0.07 -0.09 -0.04 1.64 1.48 1dk5A1 LEU 70 HG -0.10 -0.07 0.00 -0.04 1.64 1.44 1dk5A1 LEU 70 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.75 1dk5A1 LEU 70 HD23 -0.09 0.03 -0.13 -0.04 0.89 0.66 1dk5A1 LYS 71 H -0.10 0.08 -0.24 -0.55 8.42 7.60 1dk5A1 LYS 71 HA -0.09 0.04 0.30 -0.75 4.32 3.82 1dk5A1 LYS 71 HB2 -0.08 0.10 0.07 -0.04 1.87 1.92 1dk5A1 LYS 71 HB3 -0.07 0.02 0.01 -0.04 1.79 1.71 1dk5A1 LYS 71 HG2 -0.06 0.03 0.01 -0.04 1.46 1.41 1dk5A1 LYS 71 HG3 -0.06 -0.09 0.02 -0.04 1.46 1.29 1dk5A1 LYS 71 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.60 1dk5A1 LYS 71 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1dk5A1 LYS 71 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 1dk5A1 LYS 71 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1dk5A1 GLU 72 H -0.20 0.36 -0.57 -0.55 8.60 7.65 1dk5A1 GLU 72 HA -0.28 0.01 0.46 -0.75 4.29 3.72 1dk5A1 GLU 72 HB2 -0.26 -0.07 -0.06 -0.04 2.09 1.67 1dk5A1 GLU 72 HB3 -0.41 0.31 0.15 -0.04 1.99 2.00 1dk5A1 GLU 72 HG2 -0.79 -0.04 -0.08 -0.04 2.34 1.38 1dk5A1 GLU 72 HG3 -1.40 -0.01 -0.09 -0.04 2.34 0.80 1dk5A1 LEU 73 H -0.18 0.49 -0.15 -0.55 8.37 7.98 1dk5A1 LEU 73 HA -0.15 0.21 1.16 -0.75 4.35 4.82 1dk5A1 LEU 73 HB2 -0.01 -0.09 0.18 -0.04 1.64 1.68 1dk5A1 LEU 73 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1dk5A1 LEU 73 HG -0.08 0.05 -0.11 -0.04 1.64 1.46 1dk5A1 LEU 73 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1dk5A1 LEU 73 HD23 -0.10 0.16 -0.25 -0.04 0.89 0.66 1dk5A1 ASP 74 H -0.12 0.35 -0.28 -0.55 8.40 7.81 1dk5A1 ASP 74 HA -0.07 0.18 0.84 -0.75 4.63 4.83 1dk5A1 ASP 74 HB2 -0.07 -0.06 0.07 -0.04 2.71 2.61 1dk5A1 ASP 74 HB3 -0.09 0.05 -0.13 -0.04 2.70 2.50 1dk5A1 ARG 75 H -0.08 0.15 -0.34 -0.55 8.46 7.63 1dk5A1 ARG 75 HA -0.06 0.11 0.35 -0.75 4.34 3.98 1dk5A1 ARG 75 HB2 -0.04 -0.09 0.06 -0.04 1.90 1.79 1dk5A1 ARG 75 HB3 -0.05 0.00 0.03 -0.04 1.80 1.74 1dk5A1 ARG 75 HG2 -0.11 0.03 0.05 -0.04 1.67 1.59 1dk5A1 ARG 75 HG3 -0.13 0.01 -0.06 -0.04 1.67 1.45 1dk5A1 ARG 75 HD2 -0.07 -0.04 0.04 -0.04 3.22 3.11 1dk5A1 ARG 75 HD3 -0.15 0.18 0.11 -0.04 3.22 3.32 1dk5A1 GLU 76 H -0.02 0.10 -0.23 -0.55 8.60 7.90 1dk5A1 GLU 76 HA -0.01 0.31 1.02 -0.75 4.29 4.85 1dk5A1 GLU 76 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.15 1dk5A1 GLU 76 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.00 1dk5A1 GLU 76 HG2 -0.03 0.11 -0.13 -0.04 2.34 2.25 1dk5A1 GLU 76 HG3 -0.03 -0.05 -0.25 -0.04 2.34 1.98 1dk5A1 LEU 77 H -0.01 0.40 -0.18 -0.55 8.37 8.03 1dk5A1 LEU 77 HA 0.01 0.03 0.10 -0.75 4.35 3.73 1dk5A1 LEU 77 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.60 1dk5A1 LEU 77 HB3 -0.00 0.01 0.07 -0.04 1.64 1.68 1dk5A1 LEU 77 HG -0.03 0.24 -0.02 -0.04 1.64 1.79 1dk5A1 LEU 77 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1dk5A1 LEU 77 HD23 -0.05 -0.04 -0.09 -0.04 0.89 0.67 1dk5A1 THR 78 H 0.06 0.06 -0.65 -0.55 8.28 7.20 1dk5A1 THR 78 HA 0.03 0.14 0.46 -0.75 4.39 4.27 1dk5A1 THR 78 HB 0.14 -0.02 -0.05 -0.04 4.32 4.35 1dk5A1 THR 78 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 1dk5A1 HIS 79 H 0.20 0.34 -0.03 -0.55 8.41 8.37 1dk5A1 HIS 79 HA -0.01 0.11 0.68 -0.75 4.63 4.66 1dk5A1 HIS 79 HB2 0.05 0.18 0.19 -0.04 3.26 3.64 1dk5A1 HIS 79 HB3 0.09 -0.22 -0.01 -0.04 3.20 3.02 1dk5A1 HIS 79 HD2 0.06 -0.09 0.04 -0.04 6.97 6.95 1dk5A1 HIS 79 HE1 0.01 0.05 -0.02 -0.04 7.75 7.75 1dk5A1 ASP 80 H -0.19 0.19 0.17 -0.55 8.40 8.03 1dk5A1 ASP 80 HA -0.12 0.15 0.27 -0.75 4.63 4.19 1dk5A1 ASP 80 HB2 -1.20 0.06 0.01 -0.04 2.71 1.54 1dk5A1 ASP 80 HB3 -0.42 0.08 0.13 -0.04 2.70 2.45 1dk5A1 PHE 81 H 0.25 0.04 -0.15 -0.55 8.34 7.93 1dk5A1 PHE 81 HA 0.36 0.10 0.38 -0.75 4.62 4.71 1dk5A1 PHE 81 HB2 0.21 -0.16 0.09 -0.04 3.15 3.25 1dk5A1 PHE 81 HB3 0.15 -0.00 0.07 -0.04 3.06 3.24 1dk5A1 PHE 81 HD2 0.10 0.05 -0.15 -0.04 7.28 7.23 1dk5A1 PHE 81 HE2 0.05 0.07 -0.05 -0.04 7.38 7.41 1dk5A1 PHE 81 HZ 0.05 0.04 -0.03 -0.04 7.32 7.34 1dk5A1 GLU 82 H 0.10 0.13 -0.15 -0.55 8.60 8.14 1dk5A1 GLU 82 HA -0.40 0.07 0.45 -0.75 4.29 3.66 1dk5A1 GLU 82 HB2 0.03 0.20 -0.02 -0.04 2.09 2.26 1dk5A1 GLU 82 HB3 -0.05 -0.00 -0.14 -0.04 1.99 1.75 1dk5A1 GLU 82 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.32 1dk5A1 GLU 82 HG3 0.14 -0.17 0.01 -0.04 2.34 2.28 1dk5A1 LYS 83 H 0.01 0.44 -0.38 -0.55 8.42 7.93 1dk5A1 LYS 83 HA -0.01 0.04 0.48 -0.75 4.32 4.07 1dk5A1 LYS 83 HB2 0.02 0.17 -0.08 -0.04 1.87 1.94 1dk5A1 LYS 83 HB3 0.03 0.08 -0.02 -0.04 1.79 1.84 1dk5A1 LYS 83 HG2 0.06 -0.03 -0.13 -0.04 1.46 1.32 1dk5A1 LYS 83 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 1dk5A1 LYS 83 HD2 0.03 0.17 -0.06 -0.04 1.69 1.79 1dk5A1 LYS 83 HD3 0.01 -0.08 -0.12 -0.04 1.68 1.45 1dk5A1 LYS 83 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1dk5A1 LYS 83 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 1dk5A1 LEU 84 H 0.04 0.32 -0.25 -0.55 8.37 7.94 1dk5A1 LEU 84 HA 0.12 0.09 0.53 -0.75 4.35 4.34 1dk5A1 LEU 84 HB2 0.30 -0.01 0.05 -0.04 1.64 1.94 1dk5A1 LEU 84 HB3 0.16 0.10 0.18 -0.04 1.64 2.04 1dk5A1 LEU 84 HG 0.06 0.02 -0.32 -0.04 1.64 1.36 1dk5A1 LEU 84 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 1dk5A1 LEU 84 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.69 1dk5A1 VAL 85 H -0.14 0.40 -0.04 -0.55 8.24 7.91 1dk5A1 VAL 85 HA 0.11 0.06 0.35 -0.75 4.13 3.89 1dk5A1 VAL 85 HB -0.16 0.11 0.06 -0.04 2.12 2.09 1dk5A1 VAL 85 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1dk5A1 VAL 85 HG23 -0.51 0.08 0.03 -0.04 0.95 0.51 1dk5A1 LEU 86 H -0.04 0.31 -0.38 -0.55 8.37 7.72 1dk5A1 LEU 86 HA -0.05 0.01 0.31 -0.75 4.35 3.86 1dk5A1 LEU 86 HB2 -0.05 0.10 0.13 -0.04 1.64 1.78 1dk5A1 LEU 86 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 1dk5A1 LEU 86 HG -0.09 -0.03 -0.01 -0.04 1.64 1.47 1dk5A1 LEU 86 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 1dk5A1 LEU 86 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.79 1dk5A1 VAL 87 H 0.01 0.36 -0.09 -0.55 8.24 7.97 1dk5A1 VAL 87 HA 0.01 -0.06 0.22 -0.75 4.13 3.54 1dk5A1 VAL 87 HB 0.12 0.05 0.09 -0.04 2.12 2.34 1dk5A1 VAL 87 HG13 0.12 -0.00 -0.21 -0.04 0.97 0.83 1dk5A1 VAL 87 HG23 0.12 0.02 0.05 -0.04 0.95 1.10 1dk5A1 TRP 88 H 0.22 0.52 -0.43 -0.55 7.97 7.74 1dk5A1 TRP 88 HA -0.01 0.01 0.35 -0.75 4.62 4.22 1dk5A1 TRP 88 HB2 -0.02 -0.11 0.06 -0.04 3.23 3.12 1dk5A1 TRP 88 HB3 -0.03 0.07 0.12 -0.04 3.23 3.35 1dk5A1 TRP 88 HD1 -0.03 -0.08 -0.16 -0.04 7.22 6.90 1dk5A1 TRP 88 HE1 -0.03 0.33 -0.20 -0.04 10.20 10.27 1dk5A1 TRP 88 HE3 -0.02 -0.02 0.13 -0.04 7.59 7.63 1dk5A1 TRP 88 HZ2 -0.03 0.23 0.05 -0.04 7.44 7.66 1dk5A1 TRP 88 HZ3 -0.03 -0.11 0.13 -0.04 7.13 7.08 1dk5A1 TRP 88 HH2 -0.02 -0.09 0.03 -0.04 7.19 7.06 1dk5A1 THR 89 H 0.03 0.79 0.07 -0.55 8.28 8.63 1dk5A1 THR 89 HA -0.48 -0.00 0.33 -0.75 4.39 3.48 1dk5A1 THR 89 HB -0.07 -0.08 0.03 -0.04 4.32 4.15 1dk5A1 THR 89 HG23 -0.03 -0.06 0.01 -0.04 1.22 1.09 1dk5A1 LEU 90 H -0.17 0.54 -0.44 -0.55 8.37 7.76 1dk5A1 LEU 90 HA -0.14 -0.15 0.35 -0.75 4.35 3.65 1dk5A1 LEU 90 HB2 -0.11 0.47 -0.02 -0.04 1.64 1.94 1dk5A1 LEU 90 HB3 -0.09 -0.15 -0.06 -0.04 1.64 1.29 1dk5A1 LEU 90 HG -0.10 0.10 -0.27 -0.04 1.64 1.33 1dk5A1 LEU 90 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.56 1dk5A1 LEU 90 HD23 -0.10 -0.05 -0.06 -0.04 0.89 0.64 1dk5A1 ASP 91 H -0.11 -0.03 0.18 -0.55 8.40 7.89 1dk5A1 ASP 91 HA -0.16 0.24 0.60 -0.75 4.63 4.55 1dk5A1 ASP 91 HB2 -0.09 0.09 0.18 -0.04 2.71 2.85 1dk5A1 ASP 91 HB3 -0.08 -0.21 0.19 -0.04 2.70 2.56 1dk5A1 PRO 92 HA -0.07 0.18 0.37 -0.51 4.44 4.41 1dk5A1 PRO 92 HB2 -0.05 -0.06 0.06 -0.04 2.28 2.20 1dk5A1 PRO 92 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 1dk5A1 PRO 92 HG2 -0.08 0.01 0.14 -0.04 2.03 2.06 1dk5A1 PRO 92 HG3 -0.16 0.20 0.13 -0.04 2.03 2.16 1dk5A1 PRO 92 HD2 -0.08 -0.00 0.23 -0.04 3.68 3.79 1dk5A1 PRO 92 HD3 -0.16 0.20 0.33 -0.04 3.65 3.97 1dk5A1 SER 93 H -0.05 0.01 -0.53 -0.55 8.46 7.34 1dk5A1 SER 93 HA -0.02 0.16 0.48 -0.75 4.49 4.37 1dk5A1 SER 93 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.86 1dk5A1 SER 93 HB3 -0.03 0.19 -0.07 -0.04 3.93 3.97 1dk5A1 GLU 94 H -0.04 0.11 0.01 -0.55 8.60 8.13 1dk5A1 GLU 94 HA -0.02 0.07 0.44 -0.75 4.29 4.02 1dk5A1 GLU 94 HB2 -0.05 0.07 0.04 -0.04 2.09 2.11 1dk5A1 GLU 94 HB3 -0.06 0.05 0.07 -0.04 1.99 2.01 1dk5A1 GLU 94 HG2 -0.06 0.03 0.07 -0.04 2.34 2.34 1dk5A1 GLU 94 HG3 -0.06 -0.11 0.16 -0.04 2.34 2.29 1dk5A1 ARG 95 H -0.03 0.64 -0.28 -0.55 8.46 8.24 1dk5A1 ARG 95 HA 0.07 0.00 0.30 -0.75 4.34 3.96 1dk5A1 ARG 95 HB2 -0.05 0.16 -0.14 -0.04 1.90 1.83 1dk5A1 ARG 95 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.72 1dk5A1 ARG 95 HG2 0.06 -0.05 -0.20 -0.04 1.67 1.43 1dk5A1 ARG 95 HG3 0.07 -0.11 -0.02 -0.04 1.67 1.57 1dk5A1 ARG 95 HD2 0.07 -0.13 -0.25 -0.04 3.22 2.86 1dk5A1 ARG 95 HD3 -0.04 0.56 -0.14 -0.04 3.22 3.56 1dk5A1 ASP 96 H 0.03 0.31 -0.37 -0.55 8.40 7.83 1dk5A1 ASP 96 HA 0.07 0.07 0.55 -0.75 4.63 4.56 1dk5A1 ASP 96 HB2 0.03 0.03 0.17 -0.04 2.71 2.91 1dk5A1 ASP 96 HB3 0.04 -0.02 0.03 -0.04 2.70 2.70 1dk5A1 ALA 97 H 0.10 0.51 -0.14 -0.55 8.40 8.33 1dk5A1 ALA 97 HA 0.40 0.00 0.32 -0.75 4.34 4.31 1dk5A1 ALA 97 HB3 0.15 0.03 0.02 -0.04 1.41 1.57 1dk5A1 HIS 98 H 0.22 0.64 -0.26 -0.55 8.41 8.47 1dk5A1 HIS 98 HA 0.18 0.00 0.36 -0.75 4.63 4.42 1dk5A1 HIS 98 HB2 0.06 -0.02 0.02 -0.04 3.26 3.28 1dk5A1 HIS 98 HB3 0.05 0.14 0.09 -0.04 3.20 3.44 1dk5A1 HIS 98 HD2 0.03 0.03 -0.10 -0.04 6.97 6.90 1dk5A1 HIS 98 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 1dk5A1 LEU 99 H 0.06 0.49 -0.18 -0.55 8.37 8.20 1dk5A1 LEU 99 HA -0.18 0.00 0.44 -0.75 4.35 3.86 1dk5A1 LEU 99 HB2 0.03 0.07 0.11 -0.04 1.64 1.82 1dk5A1 LEU 99 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 1dk5A1 LEU 99 HG 0.08 0.56 0.17 -0.04 1.64 2.41 1dk5A1 LEU 99 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.87 1dk5A1 LEU 99 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.82 1dk5A1 ALA 100 H 0.08 0.96 -0.01 -0.55 8.40 8.87 1dk5A1 ALA 100 HA 0.02 -0.02 0.34 -0.75 4.34 3.92 1dk5A1 ALA 100 HB3 0.10 0.01 0.05 -0.04 1.41 1.52 1dk5A1 LYS 101 H 0.15 0.65 -0.19 -0.55 8.42 8.49 1dk5A1 LYS 101 HA 0.08 0.01 0.32 -0.75 4.32 3.98 1dk5A1 LYS 101 HB2 -0.44 0.01 0.04 -0.04 1.87 1.43 1dk5A1 LYS 101 HB3 -0.18 0.07 0.05 -0.04 1.79 1.69 1dk5A1 LYS 101 HG2 -0.71 -0.01 -0.08 -0.04 1.46 0.61 1dk5A1 LYS 101 HG3 -0.20 -0.02 -0.25 -0.04 1.46 0.95 1dk5A1 LYS 101 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1dk5A1 LYS 101 HD3 -0.13 -0.00 -0.05 -0.04 1.68 1.47 1dk5A1 LYS 101 HE2 -0.29 0.03 -0.06 -0.04 2.99 2.63 1dk5A1 LYS 101 HE3 -0.10 -0.03 -0.07 -0.04 2.99 2.74 1dk5A1 GLU 102 H -0.14 0.59 -0.20 -0.55 8.60 8.31 1dk5A1 GLU 102 HA -0.07 -0.05 0.41 -0.75 4.29 3.82 1dk5A1 GLU 102 HB2 -0.29 -0.00 0.12 -0.04 2.09 1.87 1dk5A1 GLU 102 HB3 -0.21 0.07 0.21 -0.04 1.99 2.02 1dk5A1 GLU 102 HG2 -0.05 0.09 -0.17 -0.04 2.34 2.17 1dk5A1 GLU 102 HG3 -0.04 -0.09 0.01 -0.04 2.34 2.18 1dk5A1 ALA 103 H -0.04 0.67 -0.26 -0.55 8.40 8.22 1dk5A1 ALA 103 HA -0.02 0.12 0.37 -0.75 4.34 4.06 1dk5A1 ALA 103 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 1dk5A1 THR 104 H -0.03 0.41 -0.65 -0.55 8.28 7.46 1dk5A1 THR 104 HA -0.02 0.14 0.87 -0.75 4.39 4.63 1dk5A1 THR 104 HB 0.13 -0.05 0.08 -0.04 4.32 4.44 1dk5A1 THR 104 HG23 0.06 0.05 -0.15 -0.04 1.22 1.13 1dk5A1 LYS 105 H -0.07 0.58 -0.24 -0.55 8.42 8.14 1dk5A1 LYS 105 HA -0.23 0.18 0.96 -0.75 4.32 4.47 1dk5A1 LYS 105 HB2 -0.03 0.14 0.04 -0.04 1.87 1.98 1dk5A1 LYS 105 HB3 -0.00 -0.15 -0.03 -0.04 1.79 1.57 1dk5A1 LYS 105 HG2 -0.10 -0.05 -0.04 -0.04 1.46 1.23 1dk5A1 LYS 105 HG3 -0.12 0.09 -0.24 -0.04 1.46 1.15 1dk5A1 LYS 105 HD2 -0.04 0.09 -0.10 -0.04 1.69 1.60 1dk5A1 LYS 105 HD3 0.00 -0.09 -0.05 -0.04 1.68 1.50 1dk5A1 LYS 105 HE2 -0.08 0.05 -0.10 -0.04 2.99 2.82 1dk5A1 LYS 105 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.78 1dk5A1 ARG 106 H -0.11 0.17 0.12 -0.55 8.46 8.09 1dk5A1 ARG 106 HA -0.24 0.07 0.35 -0.75 4.34 3.77 1dk5A1 ARG 106 HB2 -0.11 0.05 0.17 -0.04 1.90 1.97 1dk5A1 ARG 106 HB3 -0.03 -0.12 0.17 -0.04 1.80 1.78 1dk5A1 ARG 106 HG2 -0.49 -0.01 0.00 -0.04 1.67 1.13 1dk5A1 ARG 106 HG3 -1.27 0.03 -0.18 -0.04 1.67 0.21 1dk5A1 ARG 106 HD2 -0.32 0.01 0.03 -0.04 3.22 2.90 1dk5A1 ARG 106 HD3 -0.14 0.01 0.04 -0.04 3.22 3.10 1dk5A1 TRP 107 H 0.12 0.07 -0.11 -0.55 7.97 7.50 1dk5A1 TRP 107 HA -0.01 0.12 0.47 -0.75 4.62 4.44 1dk5A1 TRP 107 HB2 -0.01 0.01 0.01 -0.04 3.23 3.20 1dk5A1 TRP 107 HB3 -0.00 0.02 0.13 -0.04 3.23 3.33 1dk5A1 TRP 107 HD1 -0.01 -0.00 0.03 -0.04 7.22 7.19 1dk5A1 TRP 107 HE1 -0.00 0.01 0.00 -0.04 10.20 10.17 1dk5A1 TRP 107 HE3 0.00 0.02 0.04 -0.04 7.59 7.62 1dk5A1 TRP 107 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1dk5A1 TRP 107 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 1dk5A1 TRP 107 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1dk5A1 THR 108 H 0.02 0.57 -0.42 -0.55 8.28 7.90 1dk5A1 THR 108 HA 0.06 0.11 0.61 -0.75 4.39 4.41 1dk5A1 THR 108 HB 0.01 -0.07 0.09 -0.04 4.32 4.32 1dk5A1 THR 108 HG23 0.08 -0.04 -0.16 -0.04 1.22 1.07 1dk5A1 LYS 109 H -0.05 0.21 -0.03 -0.55 8.42 8.00 1dk5A1 LYS 109 HA -0.03 0.26 0.42 -0.75 4.32 4.21 1dk5A1 LYS 109 HB2 -0.10 0.11 -0.09 -0.04 1.87 1.75 1dk5A1 LYS 109 HB3 -0.07 -0.10 0.12 -0.04 1.79 1.70 1dk5A1 LYS 109 HG2 -0.04 -0.16 -0.24 -0.04 1.46 0.99 1dk5A1 LYS 109 HG3 -0.05 0.12 -0.10 -0.04 1.46 1.39 1dk5A1 LYS 109 HD2 -0.08 0.02 -0.08 -0.04 1.69 1.51 1dk5A1 LYS 109 HD3 -0.06 -0.08 -0.03 -0.04 1.68 1.46 1dk5A1 LYS 109 HE2 -0.03 -0.08 -0.00 -0.04 2.99 2.83 1dk5A1 LYS 109 HE3 -0.05 -0.14 -0.05 -0.04 2.99 2.72 1dk5A1 SER 110 H -0.00 0.69 0.29 -0.55 8.46 8.90 1dk5A1 SER 110 HA 0.10 0.07 0.65 -0.75 4.49 4.55 1dk5A1 SER 110 HB2 0.11 0.14 0.05 -0.04 3.95 4.21 1dk5A1 SER 110 HB3 0.05 0.17 0.03 -0.04 3.93 4.15 1dk5A1 ASN 111 H -0.02 0.20 0.11 -0.55 8.53 8.28 1dk5A1 ASN 111 HA -0.10 0.22 0.67 -0.75 4.76 4.79 1dk5A1 ASN 111 HB2 -0.36 -0.03 0.09 -0.04 2.88 2.54 1dk5A1 ASN 111 HB3 -0.30 0.01 0.04 -0.04 2.79 2.51 1dk5A1 ASN 111 HD21 -0.13 0.08 -0.00 -0.04 7.03 6.93 1dk5A1 ASN 111 HD22 -0.34 -0.07 0.00 -0.04 7.74 7.29 1dk5A1 PHE 112 H 0.11 0.07 -0.10 -0.55 8.34 7.88 1dk5A1 PHE 112 HA -0.01 0.11 0.37 -0.75 4.62 4.34 1dk5A1 PHE 112 HB2 0.03 -0.00 0.03 -0.04 3.15 3.18 1dk5A1 PHE 112 HB3 0.07 0.08 -0.04 -0.04 3.06 3.13 1dk5A1 PHE 112 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 1dk5A1 PHE 112 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.18 1dk5A1 PHE 112 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.18 1dk5A1 VAL 113 H 0.12 0.08 -0.37 -0.55 8.24 7.52 1dk5A1 VAL 113 HA 0.11 0.11 0.45 -0.75 4.13 4.03 1dk5A1 VAL 113 HB 0.05 0.13 0.07 -0.04 2.12 2.32 1dk5A1 VAL 113 HG13 0.03 0.03 -0.22 -0.04 0.97 0.76 1dk5A1 VAL 113 HG23 0.08 -0.01 -0.06 -0.04 0.95 0.93 1dk5A1 LEU 114 H -0.01 0.21 -0.33 -0.55 8.37 7.69 1dk5A1 LEU 114 HA -0.02 0.08 0.31 -0.75 4.35 3.97 1dk5A1 LEU 114 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 1dk5A1 LEU 114 HB3 -0.04 0.01 -0.04 -0.04 1.64 1.53 1dk5A1 LEU 114 HG -0.03 0.13 0.11 -0.04 1.64 1.81 1dk5A1 LEU 114 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1dk5A1 LEU 114 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1dk5A1 VAL 115 H -0.08 0.40 -0.25 -0.55 8.24 7.76 1dk5A1 VAL 115 HA -0.08 0.05 0.27 -0.75 4.13 3.62 1dk5A1 VAL 115 HB -0.10 0.07 0.05 -0.04 2.12 2.10 1dk5A1 VAL 115 HG13 -0.14 0.00 -0.27 -0.04 0.97 0.52 1dk5A1 VAL 115 HG23 -0.16 0.06 -0.00 -0.04 0.95 0.80 1dk5A1 GLU 116 H -0.04 0.51 -0.23 -0.55 8.60 8.29 1dk5A1 GLU 116 HA -0.30 -0.02 0.31 -0.75 4.29 3.54 1dk5A1 GLU 116 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1dk5A1 GLU 116 HB3 0.05 0.14 0.09 -0.04 1.99 2.23 1dk5A1 GLU 116 HG2 0.10 0.03 -0.20 -0.04 2.34 2.24 1dk5A1 GLU 116 HG3 -0.21 -0.04 -0.01 -0.04 2.34 2.04 1dk5A1 LEU 117 H -0.01 0.55 -0.39 -0.55 8.37 7.97 1dk5A1 LEU 117 HA 0.03 -0.03 0.32 -0.75 4.35 3.91 1dk5A1 LEU 117 HB2 -0.01 0.21 0.18 -0.04 1.64 1.97 1dk5A1 LEU 117 HB3 0.00 -0.09 -0.02 -0.04 1.64 1.49 1dk5A1 LEU 117 HG 0.04 0.04 -0.04 -0.04 1.64 1.65 1dk5A1 LEU 117 HD13 0.02 -0.05 -0.24 -0.04 0.93 0.61 1dk5A1 LEU 117 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 1dk5A1 ALA 118 H -0.04 0.41 -0.08 -0.55 8.40 8.13 1dk5A1 ALA 118 HA -0.03 0.06 0.59 -0.75 4.34 4.21 1dk5A1 ALA 118 HB3 -0.04 0.03 -0.11 -0.04 1.41 1.25 1dk5A1 CYS 119 H -0.08 0.65 0.01 -0.55 8.50 8.53 1dk5A1 CYS 119 HA -0.05 0.19 0.79 -0.75 4.58 4.75 1dk5A1 CYS 119 HB2 -0.16 -0.05 -0.09 -0.04 2.97 2.63 1dk5A1 CYS 119 HB3 -0.11 -0.04 -0.06 -0.04 2.97 2.72 1dk5A1 THR 120 H -0.06 0.64 0.04 -0.55 8.28 8.34 1dk5A1 THR 120 HA -0.01 0.38 0.91 -0.75 4.39 4.92 1dk5A1 THR 120 HB 0.26 -0.10 0.21 -0.04 4.32 4.65 1dk5A1 THR 120 HG23 -0.35 0.01 0.03 -0.04 1.22 0.86 1dk5A1 ARG 121 H 0.00 0.26 -0.59 -0.55 8.46 7.59 1dk5A1 ARG 121 HA 0.03 0.06 0.77 -0.75 4.34 4.45 1dk5A1 ARG 121 HB2 0.00 0.22 -0.04 -0.04 1.90 2.05 1dk5A1 ARG 121 HB3 0.00 -0.11 0.03 -0.04 1.80 1.68 1dk5A1 ARG 121 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.55 1dk5A1 ARG 121 HG3 0.02 -0.09 0.02 -0.04 1.67 1.58 1dk5A1 ARG 121 HD2 0.08 0.08 -0.45 -0.04 3.22 2.89 1dk5A1 ARG 121 HD3 0.04 0.20 -0.11 -0.04 3.22 3.31 1dk5A1 SER 122 H 0.00 -0.01 0.15 -0.55 8.46 8.06 1dk5A1 SER 122 HA -0.00 0.26 0.63 -0.75 4.49 4.63 1dk5A1 SER 122 HB2 -0.01 0.02 0.19 -0.04 3.95 4.12 1dk5A1 SER 122 HB3 -0.01 0.07 0.15 -0.04 3.93 4.10 1dk5A1 PRO 123 HA 0.07 0.24 0.46 -0.51 4.44 4.70 1dk5A1 PRO 123 HB2 0.21 -0.14 0.10 -0.04 2.28 2.41 1dk5A1 PRO 123 HB3 0.30 0.08 0.01 -0.04 2.02 2.37 1dk5A1 PRO 123 HG2 0.01 0.10 -0.08 -0.04 2.03 2.03 1dk5A1 PRO 123 HG3 0.04 0.13 0.06 -0.04 2.03 2.23 1dk5A1 PRO 123 HD2 0.01 -0.04 0.24 -0.04 3.68 3.85 1dk5A1 PRO 123 HD3 -0.00 0.19 0.28 -0.04 3.65 4.08 1dk5A1 LYS 124 H 0.08 0.14 -0.01 -0.55 8.42 8.08 1dk5A1 LYS 124 HA -0.06 0.08 0.39 -0.75 4.32 3.98 1dk5A1 LYS 124 HB2 0.07 0.03 0.13 -0.04 1.87 2.06 1dk5A1 LYS 124 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 1dk5A1 LYS 124 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1dk5A1 LYS 124 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.45 1dk5A1 LYS 124 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1dk5A1 LYS 124 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1dk5A1 LYS 124 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 1dk5A1 LYS 124 HE3 0.07 -0.00 0.04 -0.04 2.99 3.05 1dk5A1 GLU 125 H -0.01 0.06 -0.33 -0.55 8.60 7.77 1dk5A1 GLU 125 HA -0.03 -0.06 0.35 -0.75 4.29 3.79 1dk5A1 GLU 125 HB2 -0.01 0.16 0.15 -0.04 2.09 2.35 1dk5A1 GLU 125 HB3 -0.01 0.08 0.01 -0.04 1.99 2.02 1dk5A1 GLU 125 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1dk5A1 GLU 125 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.28 1dk5A1 LEU 126 H -0.03 0.59 -0.10 -0.55 8.37 8.28 1dk5A1 LEU 126 HA -0.04 0.00 0.40 -0.75 4.35 3.95 1dk5A1 LEU 126 HB2 -0.03 0.14 0.13 -0.04 1.64 1.84 1dk5A1 LEU 126 HB3 -0.05 0.08 0.12 -0.04 1.64 1.76 1dk5A1 LEU 126 HG -0.08 -0.17 -0.05 -0.04 1.64 1.31 1dk5A1 LEU 126 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.90 1dk5A1 LEU 126 HD23 -0.02 0.14 0.05 -0.04 0.89 1.02 1dk5A1 VAL 127 H -0.16 0.50 -0.43 -0.55 8.24 7.60 1dk5A1 VAL 127 HA -0.20 0.11 0.90 -0.75 4.13 4.18 1dk5A1 VAL 127 HB -0.65 0.06 0.05 -0.04 2.12 1.53 1dk5A1 VAL 127 HG13 -0.38 0.02 0.18 -0.04 0.97 0.74 1dk5A1 VAL 127 HG23 -0.27 -0.04 -0.03 -0.04 0.95 0.57 1dk5A1 LEU 128 H -0.10 0.58 0.18 -0.55 8.37 8.48 1dk5A1 LEU 128 HA -0.08 0.00 0.40 -0.75 4.35 3.92 1dk5A1 LEU 128 HB2 -0.05 0.07 0.09 -0.04 1.64 1.72 1dk5A1 LEU 128 HB3 -0.04 -0.09 0.11 -0.04 1.64 1.58 1dk5A1 LEU 128 HG -0.06 0.18 0.05 -0.04 1.64 1.77 1dk5A1 LEU 128 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1dk5A1 LEU 128 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1dk5A1 ALA 129 H -0.07 0.50 -0.49 -0.55 8.40 7.79 1dk5A1 ALA 129 HA -0.01 0.03 0.60 -0.75 4.34 4.21 1dk5A1 ALA 129 HB3 -0.01 0.05 0.07 -0.04 1.41 1.49 1dk5A1 ARG 130 H -0.11 0.48 -0.08 -0.55 8.46 8.20 1dk5A1 ARG 130 HA -0.12 -0.05 0.50 -0.75 4.34 3.91 1dk5A1 ARG 130 HB2 -0.17 0.14 0.30 -0.04 1.90 2.12 1dk5A1 ARG 130 HB3 -0.20 -0.13 0.12 -0.04 1.80 1.55 1dk5A1 ARG 130 HG2 -0.13 -0.25 0.13 -0.04 1.67 1.38 1dk5A1 ARG 130 HG3 -0.11 0.15 0.19 -0.04 1.67 1.86 1dk5A1 ARG 130 HD2 -0.08 0.35 0.10 -0.04 3.22 3.54 1dk5A1 ARG 130 HD3 -0.14 -0.00 0.02 -0.04 3.22 3.06 1dk5A1 GLU 131 H -0.15 0.53 -0.36 -0.55 8.60 8.07 1dk5A1 GLU 131 HA -0.35 0.04 0.48 -0.75 4.29 3.70 1dk5A1 GLU 131 HB2 -0.09 0.07 0.18 -0.04 2.09 2.21 1dk5A1 GLU 131 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 1dk5A1 GLU 131 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1dk5A1 GLU 131 HG3 -0.12 0.08 -0.00 -0.04 2.34 2.26 1dk5A1 ALA 132 H -0.05 0.43 -0.20 -0.55 8.40 8.04 1dk5A1 ALA 132 HA -0.05 -0.01 0.48 -0.75 4.34 4.00 1dk5A1 ALA 132 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 1dk5A1 TYR 133 H 0.09 0.55 -0.30 -0.55 8.29 8.08 1dk5A1 TYR 133 HA 0.04 0.01 0.42 -0.75 4.56 4.28 1dk5A1 TYR 133 HB2 0.05 0.12 0.12 -0.04 3.06 3.31 1dk5A1 TYR 133 HB3 0.01 0.06 0.11 -0.04 2.98 3.12 1dk5A1 TYR 133 HD2 0.21 0.25 -0.07 -0.04 7.15 7.51 1dk5A1 TYR 133 HE2 0.04 -0.02 -0.29 -0.04 6.85 6.55 1dk5A1 HIS 134 H 0.05 0.26 -0.55 -0.55 8.41 7.63 1dk5A1 HIS 134 HA 0.12 0.11 0.54 -0.75 4.63 4.65 1dk5A1 HIS 134 HB2 0.02 0.09 0.21 -0.04 3.26 3.54 1dk5A1 HIS 134 HB3 0.03 -0.05 -0.02 -0.04 3.20 3.12 1dk5A1 HIS 134 HD2 0.13 0.12 -0.25 -0.04 6.97 6.92 1dk5A1 HIS 134 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 1dk5A1 ALA 135 H 0.07 0.36 0.03 -0.55 8.40 8.32 1dk5A1 ALA 135 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1dk5A1 ALA 135 HB3 -0.05 0.00 0.14 -0.04 1.41 1.46 1dk5A1 ARG 136 H -0.24 0.58 -0.07 -0.55 8.46 8.17 1dk5A1 ARG 136 HA -0.27 0.03 0.42 -0.75 4.34 3.77 1dk5A1 ARG 136 HB2 -0.43 -0.08 0.09 -0.04 1.90 1.44 1dk5A1 ARG 136 HB3 -1.16 0.07 0.03 -0.04 1.80 0.71 1dk5A1 ARG 136 HG2 -0.71 -0.05 -0.08 -0.04 1.67 0.79 1dk5A1 ARG 136 HG3 -1.41 0.04 -0.24 -0.04 1.67 0.02 1dk5A1 ARG 136 HD2 -0.22 0.05 0.11 -0.04 3.22 3.12 1dk5A1 ARG 136 HD3 -0.21 -0.06 0.01 -0.04 3.22 2.91 1dk5A1 TYR 137 H -0.22 0.25 -0.41 -0.55 8.29 7.35 1dk5A1 TYR 137 HA -0.08 0.22 1.02 -0.75 4.56 4.97 1dk5A1 TYR 137 HB2 -0.29 0.15 0.03 -0.04 3.06 2.91 1dk5A1 TYR 137 HB3 -0.16 -0.06 0.05 -0.04 2.98 2.78 1dk5A1 TYR 137 HD2 -0.99 0.10 -0.07 -0.04 7.15 6.15 1dk5A1 TYR 137 HE2 -0.25 -0.01 -0.13 -0.04 6.85 6.41 1dk5A1 LYS 138 H 0.04 0.84 0.12 -0.55 8.42 8.86 1dk5A1 LYS 138 HA 0.03 -0.01 0.35 -0.75 4.32 3.94 1dk5A1 LYS 138 HB2 0.04 0.18 -0.26 -0.04 1.87 1.79 1dk5A1 LYS 138 HB3 0.02 -0.09 0.30 -0.04 1.79 1.97 1dk5A1 LYS 138 HG2 0.00 -0.06 -0.00 -0.04 1.46 1.36 1dk5A1 LYS 138 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1dk5A1 LYS 138 HD2 -0.00 0.17 -0.10 -0.04 1.69 1.71 1dk5A1 LYS 138 HD3 0.00 0.00 -0.19 -0.04 1.68 1.45 1dk5A1 LYS 138 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1dk5A1 LYS 138 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1dk5A1 LYS 139 H 0.21 0.34 -0.11 -0.55 8.42 8.30 1dk5A1 LYS 139 HA 0.11 0.02 0.42 -0.75 4.32 4.11 1dk5A1 LYS 139 HB2 0.18 0.06 -0.19 -0.04 1.87 1.88 1dk5A1 LYS 139 HB3 0.16 -0.12 0.03 -0.04 1.79 1.83 1dk5A1 LYS 139 HG2 0.03 -0.07 0.18 -0.04 1.46 1.56 1dk5A1 LYS 139 HG3 0.05 0.27 -0.47 -0.04 1.46 1.27 1dk5A1 LYS 139 HD2 -0.02 -0.09 -0.03 -0.04 1.69 1.50 1dk5A1 LYS 139 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1dk5A1 LYS 139 HE2 0.03 0.14 -0.06 -0.04 2.99 3.06 1dk5A1 LYS 139 HE3 0.07 -0.04 -0.10 -0.04 2.99 2.89 1dk5A1 SER 140 H 0.13 0.07 0.11 -0.55 8.46 8.23 1dk5A1 SER 140 HA 0.26 0.24 0.57 -0.75 4.49 4.81 1dk5A1 SER 140 HB2 0.04 -0.13 0.16 -0.04 3.95 3.98 1dk5A1 SER 140 HB3 0.02 -0.14 0.07 -0.04 3.93 3.84 1dk5A1 LEU 141 H -0.24 0.23 0.17 -0.55 8.37 7.99 1dk5A1 LEU 141 HA -1.21 0.16 0.44 -0.75 4.35 2.99 1dk5A1 LEU 141 HB2 -0.74 0.05 0.06 -0.04 1.64 0.96 1dk5A1 LEU 141 HB3 -0.31 0.01 0.13 -0.04 1.64 1.44 1dk5A1 LEU 141 HG -0.16 0.00 -0.18 -0.04 1.64 1.26 1dk5A1 LEU 141 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.67 1dk5A1 LEU 141 HD23 -0.11 0.04 -0.05 -0.04 0.89 0.73 1dk5A1 GLU 142 H -0.09 0.08 -0.13 -0.55 8.60 7.90 1dk5A1 GLU 142 HA -0.05 0.18 0.42 -0.75 4.29 4.08 1dk5A1 GLU 142 HB2 -0.01 0.01 -0.00 -0.04 2.09 2.05 1dk5A1 GLU 142 HB3 -0.03 0.12 -0.07 -0.04 1.99 1.97 1dk5A1 GLU 142 HG2 0.00 -0.02 -0.23 -0.04 2.34 2.06 1dk5A1 GLU 142 HG3 0.00 0.06 -0.09 -0.04 2.34 2.27 1dk5A1 GLU 143 H -0.00 -0.04 -0.28 -0.55 8.60 7.72 1dk5A1 GLU 143 HA 0.01 0.08 0.36 -0.75 4.29 3.99 1dk5A1 GLU 143 HB2 0.04 -0.10 0.16 -0.04 2.09 2.15 1dk5A1 GLU 143 HB3 0.05 0.12 0.13 -0.04 1.99 2.25 1dk5A1 GLU 143 HG2 -0.03 0.07 -0.07 -0.04 2.34 2.27 1dk5A1 GLU 143 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1dk5A1 ASP 144 H 0.04 0.46 -0.25 -0.55 8.40 8.10 1dk5A1 ASP 144 HA 0.05 0.04 0.41 -0.75 4.63 4.38 1dk5A1 ASP 144 HB2 0.11 0.12 0.05 -0.04 2.71 2.95 1dk5A1 ASP 144 HB3 0.23 0.03 -0.10 -0.04 2.70 2.82 1dk5A1 VAL 145 H -0.01 0.58 -0.14 -0.55 8.24 8.13 1dk5A1 VAL 145 HA 0.07 0.06 0.37 -0.75 4.13 3.88 1dk5A1 VAL 145 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 1dk5A1 VAL 145 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 1dk5A1 VAL 145 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.86 1dk5A1 ALA 146 H 0.02 0.69 -0.34 -0.55 8.40 8.22 1dk5A1 ALA 146 HA 0.01 -0.06 0.26 -0.75 4.34 3.80 1dk5A1 ALA 146 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1dk5A1 TYR 147 H 0.09 0.42 -0.17 -0.55 8.29 8.08 1dk5A1 TYR 147 HA -0.11 -0.03 0.40 -0.75 4.56 4.07 1dk5A1 TYR 147 HB2 -0.14 0.02 0.13 -0.04 3.06 3.03 1dk5A1 TYR 147 HB3 -0.37 0.09 0.16 -0.04 2.98 2.81 1dk5A1 TYR 147 HD2 -0.69 0.02 -0.03 -0.04 7.15 6.40 1dk5A1 TYR 147 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.75 1dk5A1 HIS 148 H -0.02 0.56 -0.12 -0.55 8.41 8.29 1dk5A1 HIS 148 HA -0.15 0.09 0.77 -0.75 4.63 4.59 1dk5A1 HIS 148 HB2 0.03 0.03 0.10 -0.04 3.26 3.37 1dk5A1 HIS 148 HB3 -0.02 -0.05 0.21 -0.04 3.20 3.30 1dk5A1 HIS 148 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.83 1dk5A1 HIS 148 HE1 0.17 -0.06 -0.03 -0.04 7.75 7.79 1dk5A1 THR 149 H -0.01 0.48 -0.30 -0.55 8.28 7.90 1dk5A1 THR 149 HA 0.03 0.11 0.86 -0.75 4.39 4.64 1dk5A1 THR 149 HB 0.07 -0.23 0.02 -0.04 4.32 4.14 1dk5A1 THR 149 HG23 0.03 0.04 -0.20 -0.04 1.22 1.05 1dk5A1 THR 150 H 0.06 0.11 0.17 -0.55 8.28 8.07 1dk5A1 THR 150 HA -0.02 0.27 0.75 -0.75 4.39 4.63 1dk5A1 THR 150 HB -0.05 -0.09 0.06 -0.04 4.32 4.20 1dk5A1 THR 150 HG23 -0.05 0.06 -0.10 -0.04 1.22 1.09 1dk5A1 GLY 151 H -0.06 0.22 0.13 -0.55 8.43 8.18 1dk5A1 GLY 151 HA2 -0.10 0.12 0.33 -0.51 4.01 3.85 1dk5A1 GLY 151 HA3 -0.15 -0.00 0.40 -0.51 4.01 3.75 1dk5A1 ASP 152 H -0.27 0.14 0.19 -0.55 8.40 7.92 1dk5A1 ASP 152 HA -0.32 0.10 0.42 -0.75 4.63 4.08 1dk5A1 ASP 152 HB2 -0.46 -0.06 0.20 -0.04 2.71 2.35 1dk5A1 ASP 152 HB3 -0.96 0.03 -0.01 -0.04 2.70 1.72 1dk5A1 HIS 153 H -0.41 0.09 -0.06 -0.55 8.41 7.48 1dk5A1 HIS 153 HA 0.15 0.02 0.33 -0.75 4.63 4.37 1dk5A1 HIS 153 HB2 -0.00 0.10 0.14 -0.04 3.26 3.45 1dk5A1 HIS 153 HB3 -0.00 0.04 0.02 -0.04 3.20 3.21 1dk5A1 HIS 153 HD2 0.18 -0.01 -0.03 -0.04 6.97 7.07 1dk5A1 HIS 153 HE1 0.01 0.04 0.05 -0.04 7.75 7.81 1dk5A1 ARG 154 H 0.05 0.48 -0.38 -0.55 8.46 8.06 1dk5A1 ARG 154 HA 0.04 0.08 0.31 -0.75 4.34 4.01 1dk5A1 ARG 154 HB2 0.01 -0.08 -0.44 -0.04 1.90 1.35 1dk5A1 ARG 154 HB3 -0.01 0.01 -0.21 -0.04 1.80 1.55 1dk5A1 ARG 154 HG2 0.01 -0.12 -0.09 -0.04 1.67 1.43 1dk5A1 ARG 154 HG3 0.01 0.21 -0.07 -0.04 1.67 1.78 1dk5A1 ARG 154 HD2 -0.01 -0.12 -0.10 -0.04 3.22 2.95 1dk5A1 ARG 154 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1dk5A1 LYS 155 H -0.00 0.53 -0.31 -0.55 8.42 8.08 1dk5A1 LYS 155 HA 0.01 0.01 0.32 -0.75 4.32 3.90 1dk5A1 LYS 155 HB2 -0.05 -0.05 0.01 -0.04 1.87 1.75 1dk5A1 LYS 155 HB3 -0.05 0.19 0.16 -0.04 1.79 2.05 1dk5A1 LYS 155 HG2 0.02 0.01 -0.22 -0.04 1.46 1.22 1dk5A1 LYS 155 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.37 1dk5A1 LYS 155 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 1dk5A1 LYS 155 HD3 -0.13 -0.05 0.00 -0.04 1.68 1.46 1dk5A1 LYS 155 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.86 1dk5A1 LYS 155 HE3 -0.02 0.17 -0.04 -0.04 2.99 3.06 1dk5A1 LEU 156 H 0.13 0.36 -0.20 -0.55 8.37 8.12 1dk5A1 LEU 156 HA 0.09 0.10 0.61 -0.75 4.35 4.41 1dk5A1 LEU 156 HB2 0.50 -0.05 -0.00 -0.04 1.64 2.04 1dk5A1 LEU 156 HB3 0.22 0.04 0.04 -0.04 1.64 1.90 1dk5A1 LEU 156 HG -0.07 -0.04 -0.11 -0.04 1.64 1.38 1dk5A1 LEU 156 HD13 -0.07 -0.00 -0.26 -0.04 0.93 0.56 1dk5A1 LEU 156 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 1dk5A1 LEU 157 H 0.06 0.40 -0.17 -0.55 8.37 8.12 1dk5A1 LEU 157 HA -0.01 0.09 0.47 -0.75 4.35 4.14 1dk5A1 LEU 157 HB2 0.02 0.11 0.09 -0.04 1.64 1.82 1dk5A1 LEU 157 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.48 1dk5A1 LEU 157 HG 0.00 -0.05 -0.02 -0.04 1.64 1.53 1dk5A1 LEU 157 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.72 1dk5A1 LEU 157 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1dk5A1 VAL 158 H 0.02 0.55 -0.07 -0.55 8.24 8.18 1dk5A1 VAL 158 HA -0.01 0.02 0.34 -0.75 4.13 3.73 1dk5A1 VAL 158 HB 0.01 0.08 0.07 -0.04 2.12 2.24 1dk5A1 VAL 158 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 1dk5A1 VAL 158 HG23 0.01 0.04 -0.03 -0.04 0.95 0.92 1dk5A1 PRO 159 HA 0.01 -0.00 0.24 -0.51 4.44 4.18 1dk5A1 PRO 159 HB2 0.01 0.05 -0.14 -0.04 2.28 2.17 1dk5A1 PRO 159 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.94 1dk5A1 PRO 159 HG2 0.02 0.18 -0.19 -0.04 2.03 1.99 1dk5A1 PRO 159 HG3 0.02 0.18 0.04 -0.04 2.03 2.23 1dk5A1 PRO 159 HD2 0.02 -0.06 -0.23 -0.04 3.68 3.36 1dk5A1 PRO 159 HD3 0.01 0.06 0.04 -0.04 3.65 3.72 1dk5A1 LEU 160 H -0.00 0.16 -0.83 -0.55 8.37 7.15 1dk5A1 LEU 160 HA -0.01 0.12 0.40 -0.75 4.35 4.11 1dk5A1 LEU 160 HB2 -0.02 0.07 0.17 -0.04 1.64 1.82 1dk5A1 LEU 160 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1dk5A1 LEU 160 HG -0.02 0.00 -0.04 -0.04 1.64 1.55 1dk5A1 LEU 160 HD13 -0.06 -0.05 -0.10 -0.04 0.93 0.68 1dk5A1 LEU 160 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1dk5A1 VAL 161 H -0.02 0.47 -0.09 -0.55 8.24 8.05 1dk5A1 VAL 161 HA -0.03 0.16 0.51 -0.75 4.13 4.01 1dk5A1 VAL 161 HB -0.07 -0.07 0.02 -0.04 2.12 1.97 1dk5A1 VAL 161 HG13 -0.04 0.11 -0.02 -0.04 0.97 0.97 1dk5A1 VAL 161 HG23 -0.05 -0.00 -0.21 -0.04 0.95 0.65 1dk5A1 SER 162 H -0.01 0.46 -0.21 -0.55 8.46 8.15 1dk5A1 SER 162 HA -0.01 0.10 0.79 -0.75 4.49 4.61 1dk5A1 SER 162 HB2 0.02 -0.08 0.04 -0.04 3.95 3.89 1dk5A1 SER 162 HB3 -0.00 -0.15 -0.03 -0.04 3.93 3.70 1dk5A1 SER 163 H 0.01 0.36 -0.29 -0.55 8.46 8.00 1dk5A1 SER 163 HA 0.06 -0.11 0.48 -0.75 4.49 4.17 1dk5A1 SER 163 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 1dk5A1 SER 163 HB3 0.02 0.15 0.20 -0.04 3.93 4.25 1dk5A1 TYR 164 H 0.13 0.10 0.04 -0.55 8.29 8.01 1dk5A1 TYR 164 HA -0.00 0.18 0.78 -0.75 4.56 4.77 1dk5A1 TYR 164 HB2 0.00 0.10 -0.14 -0.04 3.06 2.99 1dk5A1 TYR 164 HB3 0.01 -0.06 0.15 -0.04 2.98 3.04 1dk5A1 TYR 164 HD2 0.00 0.05 -0.04 -0.04 7.15 7.11 1dk5A1 TYR 164 HE2 0.00 -0.09 -0.09 -0.04 6.85 6.63 1dk5A1 ARG 165 H 0.10 0.29 -0.18 -0.55 8.46 8.13 1dk5A1 ARG 165 HA 0.02 0.02 0.37 -0.75 4.34 4.00 1dk5A1 ARG 165 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 1dk5A1 ARG 165 HB3 0.03 -0.07 -0.05 -0.04 1.80 1.66 1dk5A1 ARG 165 HG2 0.02 0.17 -0.15 -0.04 1.67 1.67 1dk5A1 ARG 165 HG3 0.04 0.01 -0.06 -0.04 1.67 1.62 1dk5A1 ARG 165 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1dk5A1 ARG 165 HD3 0.00 -0.19 -0.04 -0.04 3.22 2.95 1dk5A1 TYR 166 H 0.10 0.09 0.19 -0.55 8.29 8.13 1dk5A1 TYR 166 HA -0.10 0.05 0.52 -0.75 4.56 4.28 1dk5A1 TYR 166 HB2 -0.06 0.06 0.19 -0.04 3.06 3.21 1dk5A1 TYR 166 HB3 -0.04 -0.05 0.17 -0.04 2.98 3.02 1dk5A1 TYR 166 HD2 -0.04 0.08 0.04 -0.04 7.15 7.18 1dk5A1 TYR 166 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 1dk5A1 GLY 167 H -0.63 0.05 0.25 -0.55 8.43 7.55 1dk5A1 GLY 167 HA2 -0.20 0.26 1.12 -0.51 4.01 4.69 1dk5A1 GLY 167 HA3 -0.21 -0.00 0.40 -0.51 4.01 3.68 1dk5A1 GLY 168 H -2.01 -0.05 0.07 -0.55 8.43 5.90 1dk5A1 GLY 168 HA2 -0.25 0.14 0.58 -0.51 4.01 3.97 1dk5A1 GLY 168 HA3 -0.37 -0.03 0.40 -0.51 4.01 3.49 1dk5A1 GLU 169 H 0.00 0.08 0.19 -0.55 8.60 8.32 1dk5A1 GLU 169 HA -0.00 0.25 0.94 -0.75 4.29 4.73 1dk5A1 GLU 169 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1dk5A1 GLU 169 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 1dk5A1 GLU 169 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1dk5A1 GLU 169 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1dk5A1 GLU 170 H 0.13 -0.03 0.02 -0.55 8.60 8.18 1dk5A1 GLU 170 HA 0.05 0.02 0.37 -0.75 4.29 3.98 1dk5A1 GLU 170 HB2 0.04 0.09 -0.03 -0.04 2.09 2.15 1dk5A1 GLU 170 HB3 0.06 0.02 0.12 -0.04 1.99 2.15 1dk5A1 GLU 170 HG2 0.28 -0.03 0.03 -0.04 2.34 2.57 1dk5A1 GLU 170 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 1dk5A1 VAL 171 H 0.03 0.10 0.22 -0.55 8.24 8.04 1dk5A1 VAL 171 HA 0.04 0.19 0.87 -0.75 4.13 4.47 1dk5A1 VAL 171 HB 0.03 -0.10 0.04 -0.04 2.12 2.05 1dk5A1 VAL 171 HG13 0.03 0.05 -0.11 -0.04 0.97 0.90 1dk5A1 VAL 171 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 1dk5A1 ASP 172 H 0.01 0.21 -0.01 -0.55 8.40 8.07 1dk5A1 ASP 172 HA -0.00 0.19 0.79 -0.75 4.63 4.86 1dk5A1 ASP 172 HB2 -0.01 0.14 -0.08 -0.04 2.71 2.72 1dk5A1 ASP 172 HB3 -0.00 0.00 0.19 -0.04 2.70 2.85 1dk5A1 LEU 173 H -0.00 0.28 -0.02 -0.55 8.37 8.08 1dk5A1 LEU 173 HA -0.01 0.07 0.35 -0.75 4.35 4.00 1dk5A1 LEU 173 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 1dk5A1 LEU 173 HB3 -0.02 0.09 0.02 -0.04 1.64 1.69 1dk5A1 LEU 173 HG 0.01 -0.10 0.00 -0.04 1.64 1.51 1dk5A1 LEU 173 HD13 0.01 0.03 0.01 -0.04 0.93 0.95 1dk5A1 LEU 173 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1dk5A1 ARG 174 H -0.02 0.08 -0.26 -0.55 8.46 7.70 1dk5A1 ARG 174 HA -0.05 0.13 0.39 -0.75 4.34 4.05 1dk5A1 ARG 174 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 1dk5A1 ARG 174 HB3 -0.03 0.08 0.06 -0.04 1.80 1.87 1dk5A1 ARG 174 HG2 -0.02 0.05 0.03 -0.04 1.67 1.68 1dk5A1 ARG 174 HG3 -0.02 -0.09 0.06 -0.04 1.67 1.58 1dk5A1 ARG 174 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1dk5A1 ARG 174 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 1dk5A1 LEU 175 H -0.02 0.09 -0.06 -0.55 8.37 7.83 1dk5A1 LEU 175 HA -0.01 0.04 0.40 -0.75 4.35 4.01 1dk5A1 LEU 175 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1dk5A1 LEU 175 HB3 -0.01 0.08 0.13 -0.04 1.64 1.80 1dk5A1 LEU 175 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 1dk5A1 LEU 175 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1dk5A1 LEU 175 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1dk5A1 ALA 176 H -0.02 0.54 -0.23 -0.55 8.40 8.15 1dk5A1 ALA 176 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1dk5A1 ALA 176 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 1dk5A1 LYS 177 H -0.11 0.47 -0.37 -0.55 8.42 7.85 1dk5A1 LYS 177 HA -0.55 0.05 0.40 -0.75 4.32 3.46 1dk5A1 LYS 177 HB2 -0.21 0.18 0.27 -0.04 1.87 2.06 1dk5A1 LYS 177 HB3 -0.14 -0.03 0.11 -0.04 1.79 1.69 1dk5A1 LYS 177 HG2 -0.26 -0.02 0.00 -0.04 1.46 1.15 1dk5A1 LYS 177 HG3 -1.06 -0.01 0.05 -0.04 1.46 0.40 1dk5A1 LYS 177 HD2 -0.16 -0.02 -0.00 -0.04 1.69 1.47 1dk5A1 LYS 177 HD3 -0.10 -0.02 0.02 -0.04 1.68 1.53 1dk5A1 LYS 177 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1dk5A1 LYS 177 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 1dk5A1 ALA 178 H -0.04 0.32 -0.00 -0.55 8.40 8.13 1dk5A1 ALA 178 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1dk5A1 ALA 178 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1dk5A1 GLU 179 H 0.02 0.69 0.01 -0.55 8.60 8.78 1dk5A1 GLU 179 HA 0.05 -0.04 0.40 -0.75 4.29 3.96 1dk5A1 GLU 179 HB2 0.03 0.19 0.11 -0.04 2.09 2.38 1dk5A1 GLU 179 HB3 0.05 0.04 -0.03 -0.04 1.99 2.01 1dk5A1 GLU 179 HG2 0.03 0.00 0.03 -0.04 2.34 2.37 1dk5A1 GLU 179 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1dk5A1 SER 180 H 0.12 0.45 -0.42 -0.55 8.46 8.07 1dk5A1 SER 180 HA 0.25 0.00 0.33 -0.75 4.49 4.32 1dk5A1 SER 180 HB2 0.32 0.17 0.15 -0.04 3.95 4.56 1dk5A1 SER 180 HB3 0.38 0.14 0.06 -0.04 3.93 4.47 1dk5A1 LYS 181 H 0.15 0.40 -0.26 -0.55 8.42 8.16 1dk5A1 LYS 181 HA 0.19 0.05 0.64 -0.75 4.32 4.45 1dk5A1 LYS 181 HB2 0.08 0.12 0.20 -0.04 1.87 2.23 1dk5A1 LYS 181 HB3 0.08 -0.08 0.01 -0.04 1.79 1.76 1dk5A1 LYS 181 HG2 0.14 -0.03 0.04 -0.04 1.46 1.58 1dk5A1 LYS 181 HG3 0.13 0.13 0.05 -0.04 1.46 1.73 1dk5A1 LYS 181 HD2 0.03 -0.02 0.02 -0.04 1.69 1.69 1dk5A1 LYS 181 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1dk5A1 LYS 181 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 1dk5A1 LYS 181 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1dk5A1 ILE 182 H 0.09 0.49 -0.00 -0.55 8.25 8.28 1dk5A1 ILE 182 HA 0.06 -0.03 0.27 -0.75 4.18 3.72 1dk5A1 ILE 182 HB 0.06 0.12 0.11 -0.04 1.89 2.15 1dk5A1 ILE 182 HG12 0.04 -0.04 0.01 -0.04 1.49 1.46 1dk5A1 ILE 182 HG13 0.05 0.15 -0.00 -0.04 1.21 1.37 1dk5A1 ILE 182 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1dk5A1 ILE 182 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1dk5A1 LEU 183 H 0.11 0.56 -0.24 -0.55 8.37 8.25 1dk5A1 LEU 183 HA 0.06 -0.03 0.30 -0.75 4.35 3.93 1dk5A1 LEU 183 HB2 0.17 0.16 0.10 -0.04 1.64 2.03 1dk5A1 LEU 183 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.64 1dk5A1 LEU 183 HG 0.05 -0.00 -0.01 -0.04 1.64 1.64 1dk5A1 LEU 183 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1dk5A1 LEU 183 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1dk5A1 HIS 184 H 0.24 0.49 -0.15 -0.55 8.41 8.45 1dk5A1 HIS 184 HA 0.10 -0.02 0.35 -0.75 4.63 4.31 1dk5A1 HIS 184 HB2 -0.63 0.09 0.20 -0.04 3.26 2.88 1dk5A1 HIS 184 HB3 -0.16 0.03 0.31 -0.04 3.20 3.35 1dk5A1 HIS 184 HD2 -0.04 -0.01 -0.20 -0.04 6.97 6.67 1dk5A1 HIS 184 HE1 -0.02 0.04 -0.00 -0.04 7.75 7.73 1dk5A1 GLU 185 H 0.23 0.45 0.06 -0.55 8.60 8.79 1dk5A1 GLU 185 HA 0.16 -0.03 0.28 -0.75 4.29 3.95 1dk5A1 GLU 185 HB2 0.07 -0.05 0.06 -0.04 2.09 2.12 1dk5A1 GLU 185 HB3 0.12 -0.01 0.10 -0.04 1.99 2.16 1dk5A1 GLU 185 HG2 0.07 0.20 0.06 -0.04 2.34 2.62 1dk5A1 GLU 185 HG3 0.04 -0.01 -0.13 -0.04 2.34 2.20 1dk5A1 LYS 186 H 0.03 0.62 -0.43 -0.55 8.42 8.09 1dk5A1 LYS 186 HA -0.03 -0.07 0.45 -0.75 4.32 3.91 1dk5A1 LYS 186 HB2 0.02 0.17 0.14 -0.04 1.87 2.15 1dk5A1 LYS 186 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 1dk5A1 LYS 186 HG2 0.03 0.25 0.05 -0.04 1.46 1.74 1dk5A1 LYS 186 HG3 0.02 -0.20 -0.07 -0.04 1.46 1.17 1dk5A1 LYS 186 HD2 -0.00 -0.10 0.03 -0.04 1.69 1.58 1dk5A1 LYS 186 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1dk5A1 LYS 186 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1dk5A1 LYS 186 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 1dk5A1 ILE 187 H -0.05 0.87 0.15 -0.55 8.25 8.67 1dk5A1 ILE 187 HA -0.12 -0.06 0.32 -0.75 4.18 3.56 1dk5A1 ILE 187 HB -0.13 0.03 0.16 -0.04 1.89 1.91 1dk5A1 ILE 187 HG12 0.01 0.74 0.07 -0.04 1.49 2.26 1dk5A1 ILE 187 HG13 -0.00 -0.10 -0.12 -0.04 1.21 0.94 1dk5A1 ILE 187 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.80 1dk5A1 ILE 187 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 1dk5A1 SER 188 H -0.20 0.62 -0.07 -0.55 8.46 8.27 1dk5A1 SER 188 HA -0.11 0.03 0.39 -0.75 4.49 4.04 1dk5A1 SER 188 HB2 -0.31 -0.02 0.01 -0.04 3.95 3.60 1dk5A1 SER 188 HB3 -0.07 0.07 0.02 -0.04 3.93 3.90 1dk5A1 ASP 189 H -0.11 0.44 -0.36 -0.55 8.40 7.81 1dk5A1 ASP 189 HA -0.07 0.09 0.59 -0.75 4.63 4.48 1dk5A1 ASP 189 HB2 -0.08 0.03 0.14 -0.04 2.71 2.76 1dk5A1 ASP 189 HB3 -0.06 -0.09 0.16 -0.04 2.70 2.67 1dk5A1 LYS 190 H -0.31 0.55 -0.57 -0.55 8.42 7.54 1dk5A1 LYS 190 HA -1.06 0.08 0.31 -0.75 4.32 2.89 1dk5A1 LYS 190 HB2 -0.11 0.25 0.16 -0.04 1.87 2.14 1dk5A1 LYS 190 HB3 -0.06 -0.15 0.24 -0.04 1.79 1.78 1dk5A1 LYS 190 HG2 -0.07 0.11 -0.26 -0.04 1.46 1.21 1dk5A1 LYS 190 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 1dk5A1 LYS 190 HD2 0.25 -0.12 0.06 -0.04 1.69 1.83 1dk5A1 LYS 190 HD3 -0.07 0.16 0.06 -0.04 1.68 1.79 1dk5A1 LYS 190 HE2 0.03 0.08 0.02 -0.04 2.99 3.07 1dk5A1 LYS 190 HE3 0.07 -0.07 0.02 -0.04 2.99 2.97 1dk5A1 ALA 191 H -0.26 0.43 -0.44 -0.55 8.40 7.58 1dk5A1 ALA 191 HA -0.08 0.03 0.57 -0.75 4.34 4.10 1dk5A1 ALA 191 HB3 -0.06 0.02 0.13 -0.04 1.41 1.45 1dk5A1 TYR 192 H 0.02 0.44 -0.26 -0.55 8.29 7.94 1dk5A1 TYR 192 HA 0.11 0.18 0.32 -0.75 4.56 4.42 1dk5A1 TYR 192 HB2 0.22 -0.08 0.04 -0.04 3.06 3.20 1dk5A1 TYR 192 HB3 0.35 0.00 -0.09 -0.04 2.98 3.20 1dk5A1 TYR 192 HD2 0.06 0.01 0.01 -0.04 7.15 7.20 1dk5A1 TYR 192 HE2 0.02 0.07 0.05 -0.04 6.85 6.95 1dk5A1 SER 193 H 0.10 0.10 -0.13 -0.55 8.46 7.98 1dk5A1 SER 193 HA 0.32 0.23 0.60 -0.75 4.49 4.89 1dk5A1 SER 193 HB2 -0.49 0.04 0.12 -0.04 3.95 3.58 1dk5A1 SER 193 HB3 -1.33 -0.04 -0.00 -0.04 3.93 2.51 1dk5A1 ASP 194 H 0.08 0.36 -0.71 -0.55 8.40 7.58 1dk5A1 ASP 194 HA -0.00 0.08 0.43 -0.75 4.63 4.38 1dk5A1 ASP 194 HB2 -0.00 0.09 0.05 -0.04 2.71 2.81 1dk5A1 ASP 194 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 1dk5A1 ASP 195 H 0.00 0.19 0.16 -0.55 8.40 8.21 1dk5A1 ASP 195 HA 0.02 0.11 0.28 -0.75 4.63 4.28 1dk5A1 ASP 195 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1dk5A1 ASP 195 HB3 0.01 0.04 0.02 -0.04 2.70 2.74 1dk5A1 GLU 196 H 0.02 0.07 -0.42 -0.55 8.60 7.72 1dk5A1 GLU 196 HA 0.02 0.09 0.53 -0.75 4.29 4.18 1dk5A1 GLU 196 HB2 0.02 0.02 -0.02 -0.04 2.09 2.07 1dk5A1 GLU 196 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 1dk5A1 GLU 196 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 1dk5A1 GLU 196 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33 1dk5A1 VAL 197 H 0.05 0.42 -0.14 -0.55 8.24 8.02 1dk5A1 VAL 197 HA 0.04 0.04 0.36 -0.75 4.13 3.82 1dk5A1 VAL 197 HB 0.12 0.05 0.05 -0.04 2.12 2.30 1dk5A1 VAL 197 HG13 0.08 0.03 -0.10 -0.04 0.97 0.94 1dk5A1 VAL 197 HG23 0.06 -0.00 0.01 -0.04 0.95 0.97 1dk5A1 ILE 198 H 0.08 0.34 -0.26 -0.55 8.25 7.86 1dk5A1 ILE 198 HA 0.06 0.09 0.38 -0.75 4.18 3.96 1dk5A1 ILE 198 HB 0.06 -0.04 -0.07 -0.04 1.89 1.81 1dk5A1 ILE 198 HG12 0.18 0.02 -0.11 -0.04 1.49 1.54 1dk5A1 ILE 198 HG13 0.20 -0.03 -0.17 -0.04 1.21 1.17 1dk5A1 ILE 198 HG23 0.04 0.04 -0.19 -0.04 0.93 0.78 1dk5A1 ILE 198 HD13 0.10 0.02 -0.25 -0.04 0.88 0.71 1dk5A1 ARG 199 H 0.03 0.63 -0.10 -0.55 8.46 8.48 1dk5A1 ARG 199 HA 0.02 0.02 0.28 -0.75 4.34 3.91 1dk5A1 ARG 199 HB2 0.02 0.05 0.12 -0.04 1.90 2.04 1dk5A1 ARG 199 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 1dk5A1 ARG 199 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 1dk5A1 ARG 199 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1dk5A1 ARG 199 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.11 1dk5A1 ARG 199 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1dk5A1 ILE 200 H 0.02 0.47 -0.33 -0.55 8.25 7.86 1dk5A1 ILE 200 HA 0.01 -0.05 0.44 -0.75 4.18 3.83 1dk5A1 ILE 200 HB 0.02 0.12 0.10 -0.04 1.89 2.10 1dk5A1 ILE 200 HG12 0.02 -0.11 -0.01 -0.04 1.49 1.35 1dk5A1 ILE 200 HG13 0.03 0.40 0.15 -0.04 1.21 1.74 1dk5A1 ILE 200 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1dk5A1 ILE 200 HD13 0.04 -0.05 0.01 -0.04 0.88 0.85 1dk5A1 LEU 201 H 0.01 0.46 -0.15 -0.55 8.37 8.15 1dk5A1 LEU 201 HA -0.02 0.03 0.35 -0.75 4.35 3.96 1dk5A1 LEU 201 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1dk5A1 LEU 201 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.51 1dk5A1 LEU 201 HG -0.01 0.13 0.07 -0.04 1.64 1.80 1dk5A1 LEU 201 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1dk5A1 LEU 201 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1dk5A1 ALA 202 H 0.01 0.45 -0.25 -0.55 8.40 8.06 1dk5A1 ALA 202 HA -0.01 0.29 0.96 -0.75 4.34 4.82 1dk5A1 ALA 202 HB3 0.01 -0.01 -0.15 -0.04 1.41 1.22 1dk5A1 THR 203 H 0.01 0.40 -0.01 -0.55 8.28 8.13 1dk5A1 THR 203 HA 0.02 0.25 1.03 -0.75 4.39 4.93 1dk5A1 THR 203 HB 0.01 -0.11 0.01 -0.04 4.32 4.19 1dk5A1 THR 203 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1dk5A1 ARG 204 H 0.01 0.24 0.05 -0.55 8.46 8.21 1dk5A1 ARG 204 HA 0.02 -0.08 0.42 -0.75 4.34 3.94 1dk5A1 ARG 204 HB2 0.01 0.22 0.05 -0.04 1.90 2.14 1dk5A1 ARG 204 HB3 0.02 -0.17 0.03 -0.04 1.80 1.64 1dk5A1 ARG 204 HG2 0.01 0.08 0.11 -0.04 1.67 1.83 1dk5A1 ARG 204 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.60 1dk5A1 ARG 204 HD2 0.01 -0.09 0.02 -0.04 3.22 3.12 1dk5A1 ARG 204 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1dk5A1 SER 205 H 0.05 -0.06 0.18 -0.55 8.46 8.08 1dk5A1 SER 205 HA 0.03 0.24 0.46 -0.75 4.49 4.47 1dk5A1 SER 205 HB2 0.02 0.22 0.15 -0.04 3.95 4.30 1dk5A1 SER 205 HB3 0.16 -0.05 0.16 -0.04 3.93 4.15 1dk5A1 LYS 206 H -0.02 0.25 0.22 -0.55 8.42 8.32 1dk5A1 LYS 206 HA -0.03 0.20 0.38 -0.75 4.32 4.12 1dk5A1 LYS 206 HB2 -0.03 -0.14 0.20 -0.04 1.87 1.85 1dk5A1 LYS 206 HB3 -0.03 0.13 0.06 -0.04 1.79 1.90 1dk5A1 LYS 206 HG2 -0.02 -0.03 0.16 -0.04 1.46 1.52 1dk5A1 LYS 206 HG3 -0.03 -0.05 0.13 -0.04 1.46 1.47 1dk5A1 LYS 206 HD2 -0.04 0.17 0.19 -0.04 1.69 1.97 1dk5A1 LYS 206 HD3 -0.05 -0.08 0.15 -0.04 1.68 1.66 1dk5A1 LYS 206 HE2 -0.04 0.40 0.20 -0.04 2.99 3.52 1dk5A1 LYS 206 HE3 -0.03 -0.05 0.13 -0.04 2.99 3.00 1dk5A1 ALA 207 H -0.01 0.15 -0.04 -0.55 8.40 7.95 1dk5A1 ALA 207 HA 0.00 0.11 0.42 -0.75 4.34 4.12 1dk5A1 ALA 207 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1dk5A1 GLN 208 H 0.04 0.12 -0.23 -0.55 8.47 7.85 1dk5A1 GLN 208 HA 0.03 -0.11 0.33 -0.75 4.36 3.86 1dk5A1 GLN 208 HB2 0.04 0.01 0.11 -0.04 2.15 2.27 1dk5A1 GLN 208 HB3 0.03 0.13 0.05 -0.04 2.02 2.19 1dk5A1 GLN 208 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.37 1dk5A1 GLN 208 HG3 0.02 0.11 -0.22 -0.04 2.39 2.27 1dk5A1 GLN 208 HE21 0.02 -0.07 -0.06 -0.04 6.97 6.81 1dk5A1 GLN 208 HE22 0.02 0.11 -0.12 -0.04 7.69 7.67 1dk5A1 LEU 209 H 0.00 0.57 -0.56 -0.55 8.37 7.83 1dk5A1 LEU 209 HA 0.00 -0.05 0.33 -0.75 4.35 3.88 1dk5A1 LEU 209 HB2 -0.02 0.43 0.04 -0.04 1.64 2.06 1dk5A1 LEU 209 HB3 -0.05 0.15 -0.00 -0.04 1.64 1.70 1dk5A1 LEU 209 HG -0.06 -0.10 -0.04 -0.04 1.64 1.39 1dk5A1 LEU 209 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1dk5A1 LEU 209 HD23 -0.04 0.06 -0.08 -0.04 0.89 0.79 1dk5A1 ASN 210 H -0.00 0.62 -0.34 -0.55 8.53 8.27 1dk5A1 ASN 210 HA -0.02 0.06 0.62 -0.75 4.76 4.67 1dk5A1 ASN 210 HB2 -0.03 0.16 0.12 -0.04 2.88 3.08 1dk5A1 ASN 210 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 1dk5A1 ASN 210 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 1dk5A1 ASN 210 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1dk5A1 ALA 211 H 0.03 0.41 0.01 -0.55 8.40 8.30 1dk5A1 ALA 211 HA 0.06 0.03 0.51 -0.75 4.34 4.19 1dk5A1 ALA 211 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1dk5A1 THR 212 H 0.05 0.57 -0.22 -0.55 8.28 8.13 1dk5A1 THR 212 HA 0.12 0.05 0.29 -0.75 4.39 4.09 1dk5A1 THR 212 HB 0.04 0.23 0.07 -0.04 4.32 4.62 1dk5A1 THR 212 HG23 0.10 -0.01 -0.14 -0.04 1.22 1.13 1dk5A1 LEU 213 H 0.06 0.32 -0.38 -0.55 8.37 7.83 1dk5A1 LEU 213 HA 0.14 0.12 0.67 -0.75 4.35 4.52 1dk5A1 LEU 213 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 1dk5A1 LEU 213 HB3 0.06 -0.14 0.08 -0.04 1.64 1.61 1dk5A1 LEU 213 HG -0.04 0.31 0.07 -0.04 1.64 1.94 1dk5A1 LEU 213 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.75 1dk5A1 LEU 213 HD23 -0.04 -0.06 -0.23 -0.04 0.89 0.52 1dk5A1 ASN 214 H 0.11 0.47 -0.10 -0.55 8.53 8.47 1dk5A1 ASN 214 HA 0.11 0.07 0.54 -0.75 4.76 4.72 1dk5A1 ASN 214 HB2 0.10 -0.01 0.23 -0.04 2.88 3.15 1dk5A1 ASN 214 HB3 0.08 -0.03 0.03 -0.04 2.79 2.82 1dk5A1 ASN 214 HD21 0.07 -0.00 0.00 -0.04 7.03 7.06 1dk5A1 ASN 214 HD22 0.06 -0.07 0.03 -0.04 7.74 7.72 1dk5A1 HIS 215 H 0.19 0.43 0.03 -0.55 8.41 8.51 1dk5A1 HIS 215 HA 0.05 -0.04 0.29 -0.75 4.63 4.18 1dk5A1 HIS 215 HB2 0.05 -0.07 0.06 -0.04 3.26 3.26 1dk5A1 HIS 215 HB3 0.08 0.18 -0.03 -0.04 3.20 3.39 1dk5A1 HIS 215 HD2 0.00 -0.03 0.04 -0.04 6.97 6.94 1dk5A1 HIS 215 HE1 -0.06 0.01 0.02 -0.04 7.75 7.67 1dk5A1 TYR 216 H 0.26 0.10 -0.98 -0.55 8.29 7.11 1dk5A1 TYR 216 HA 0.24 -0.02 0.45 -0.75 4.56 4.48 1dk5A1 TYR 216 HB2 0.14 0.12 0.16 -0.04 3.06 3.44 1dk5A1 TYR 216 HB3 0.10 0.17 0.20 -0.04 2.98 3.41 1dk5A1 TYR 216 HD2 0.09 0.13 -0.22 -0.04 7.15 7.12 1dk5A1 TYR 216 HE2 -0.01 0.00 -0.21 -0.04 6.85 6.59 1dk5A1 LYS 217 H 0.26 0.45 0.02 -0.55 8.42 8.60 1dk5A1 LYS 217 HA 0.25 0.32 0.15 -0.75 4.32 4.29 1dk5A1 LYS 217 HB2 0.10 -0.02 -0.15 -0.04 1.87 1.76 1dk5A1 LYS 217 HB3 0.17 -0.15 0.11 -0.04 1.79 1.88 1dk5A1 LYS 217 HG2 0.09 0.36 0.35 -0.04 1.46 2.22 1dk5A1 LYS 217 HG3 0.06 -0.04 -0.10 -0.04 1.46 1.33 1dk5A1 LYS 217 HD2 0.11 0.02 -0.03 -0.04 1.69 1.75 1dk5A1 LYS 217 HD3 0.07 -0.07 0.02 -0.04 1.68 1.66 1dk5A1 LYS 217 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1dk5A1 LYS 217 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1dk5A1 ASP 218 H -0.04 0.36 -0.36 -0.55 8.40 7.82 1dk5A1 ASP 218 HA -0.03 0.06 0.37 -0.75 4.63 4.28 1dk5A1 ASP 218 HB2 -0.19 -0.36 0.19 -0.04 2.71 2.32 1dk5A1 ASP 218 HB3 -0.07 -0.02 0.03 -0.04 2.70 2.60 1dk5A1 GLU 219 H -0.29 0.11 0.03 -0.55 8.60 7.90 1dk5A1 GLU 219 HA -0.20 -0.02 0.33 -0.75 4.29 3.65 1dk5A1 GLU 219 HB2 -0.66 -0.01 0.23 -0.04 2.09 1.61 1dk5A1 GLU 219 HB3 -0.43 -0.03 0.10 -0.04 1.99 1.59 1dk5A1 GLU 219 HG2 -0.60 0.07 0.18 -0.04 2.34 1.95 1dk5A1 GLU 219 HG3 -0.36 -0.02 0.09 -0.04 2.34 2.01 1dk5A1 HIS 220 H -0.78 0.13 0.02 -0.55 8.41 7.23 1dk5A1 HIS 220 HA -0.15 -0.08 0.34 -0.75 4.63 3.99 1dk5A1 HIS 220 HB2 -0.47 0.29 -0.05 -0.04 3.26 3.00 1dk5A1 HIS 220 HB3 -0.16 -0.11 0.04 -0.04 3.20 2.93 1dk5A1 HIS 220 HD2 -0.75 0.05 0.14 -0.04 6.97 6.36 1dk5A1 HIS 220 HE1 -0.53 -0.06 0.04 -0.04 7.75 7.14 1dk5A1 GLY 221 H -0.03 0.25 -1.00 -0.55 8.43 7.11 1dk5A1 GLY 221 HA2 0.01 0.04 0.45 -0.51 4.01 4.01 1dk5A1 GLY 221 HA3 0.03 -0.01 0.88 -0.51 4.01 4.41 1dk5A1 GLU 222 H 0.11 0.15 -0.08 -0.55 8.60 8.24 1dk5A1 GLU 222 HA 0.07 0.07 0.58 -0.75 4.29 4.25 1dk5A1 GLU 222 HB2 0.14 0.04 -0.14 -0.04 2.09 2.09 1dk5A1 GLU 222 HB3 0.07 -0.10 0.10 -0.04 1.99 2.03 1dk5A1 GLU 222 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 1dk5A1 GLU 222 HG3 0.08 0.05 0.07 -0.04 2.34 2.49 1dk5A1 ASP 223 H 0.07 0.06 0.14 -0.55 8.40 8.12 1dk5A1 ASP 223 HA 0.13 0.19 0.56 -0.75 4.63 4.76 1dk5A1 ASP 223 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 1dk5A1 ASP 223 HB3 0.01 -0.08 0.09 -0.04 2.70 2.68 1dk5A1 ILE 224 H -0.10 0.21 0.11 -0.55 8.25 7.92 1dk5A1 ILE 224 HA -0.37 0.11 0.22 -0.75 4.18 3.39 1dk5A1 ILE 224 HB -0.91 0.06 0.09 -0.04 1.89 1.09 1dk5A1 ILE 224 HG12 -0.29 0.03 -0.07 -0.04 1.49 1.12 1dk5A1 ILE 224 HG13 -0.20 -0.01 -0.18 -0.04 1.21 0.78 1dk5A1 ILE 224 HG23 -0.11 0.01 -0.06 -0.04 0.93 0.73 1dk5A1 ILE 224 HD13 -0.51 0.01 -0.05 -0.04 0.88 0.28 1dk5A1 LEU 225 H -0.00 0.04 -0.41 -0.55 8.37 7.45 1dk5A1 LEU 225 HA -0.01 0.11 0.27 -0.75 4.35 3.96 1dk5A1 LEU 225 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.56 1dk5A1 LEU 225 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 1dk5A1 LEU 225 HG 0.13 -0.06 -0.04 -0.04 1.64 1.64 1dk5A1 LEU 225 HD13 0.09 0.01 -0.03 -0.04 0.93 0.97 1dk5A1 LEU 225 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1dk5A1 LYS 226 H 0.03 0.35 -0.29 -0.55 8.42 7.95 1dk5A1 LYS 226 HA 0.02 0.05 0.35 -0.75 4.32 3.98 1dk5A1 LYS 226 HB2 0.06 0.14 0.01 -0.04 1.87 2.04 1dk5A1 LYS 226 HB3 0.04 0.00 0.06 -0.04 1.79 1.85 1dk5A1 LYS 226 HG2 0.02 -0.09 0.06 -0.04 1.46 1.41 1dk5A1 LYS 226 HG3 0.04 -0.05 0.09 -0.04 1.46 1.50 1dk5A1 LYS 226 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 1dk5A1 LYS 226 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1dk5A1 LYS 226 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1dk5A1 LYS 226 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1dk5A1 GLN 227 H 0.03 0.43 -0.47 -0.55 8.47 7.92 1dk5A1 GLN 227 HA 0.04 0.17 0.87 -0.75 4.36 4.69 1dk5A1 GLN 227 HB2 0.04 0.08 -0.03 -0.04 2.15 2.19 1dk5A1 GLN 227 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 1dk5A1 GLN 227 HG2 0.06 0.00 -0.15 -0.04 2.40 2.27 1dk5A1 GLN 227 HG3 0.11 0.03 -0.16 -0.04 2.39 2.33 1dk5A1 GLN 227 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1dk5A1 GLN 227 HE22 0.08 0.01 -0.06 -0.04 7.69 7.67 1dk5A1 LEU 228 H 0.02 0.45 -0.27 -0.55 8.37 8.02 1dk5A1 LEU 228 HA 0.03 0.10 0.69 -0.75 4.35 4.42 1dk5A1 LEU 228 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1dk5A1 LEU 228 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.67 1dk5A1 LEU 228 HG -0.00 0.11 -0.18 -0.04 1.64 1.52 1dk5A1 LEU 228 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.65 1dk5A1 LEU 228 HD23 0.11 0.01 -0.10 -0.04 0.89 0.87 1dk5A1 GLU 229 H 0.01 0.11 -0.37 -0.55 8.60 7.80 1dk5A1 GLU 229 HA -0.00 0.10 0.22 -0.75 4.29 3.85 1dk5A1 GLU 229 HB2 0.01 -0.17 0.13 -0.04 2.09 2.02 1dk5A1 GLU 229 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.93 1dk5A1 GLU 229 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1dk5A1 GLU 229 HG3 0.02 0.13 0.05 -0.04 2.34 2.50 1dk5A1 ASP 230 H -0.01 0.03 0.00 -0.55 8.40 7.88 1dk5A1 ASP 230 HA -0.02 0.18 0.62 -0.75 4.63 4.66 1dk5A1 ASP 230 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 1dk5A1 ASP 230 HB3 -0.01 -0.07 0.20 -0.04 2.70 2.78 1dk5A1 GLY 231 H -0.03 0.02 0.05 -0.55 8.43 7.93 1dk5A1 GLY 231 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.73 1dk5A1 GLY 231 HA3 -0.14 0.00 0.25 -0.51 4.01 3.62 1dk5A1 ASP 232 H -0.04 -0.03 0.12 -0.55 8.40 7.90 1dk5A1 ASP 232 HA 0.03 0.25 0.65 -0.75 4.63 4.81 1dk5A1 ASP 232 HB2 0.08 -0.13 0.24 -0.04 2.71 2.86 1dk5A1 ASP 232 HB3 0.03 0.12 0.10 -0.04 2.70 2.91 1dk5A1 GLU 233 H 0.12 0.16 0.18 -0.55 8.60 8.51 1dk5A1 GLU 233 HA 0.14 0.20 0.35 -0.75 4.29 4.23 1dk5A1 GLU 233 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 1dk5A1 GLU 233 HB3 0.19 -0.07 0.15 -0.04 1.99 2.23 1dk5A1 GLU 233 HG2 -0.20 -0.04 -0.10 -0.04 2.34 1.97 1dk5A1 GLU 233 HG3 0.16 0.07 0.04 -0.04 2.34 2.56 1dk5A1 PHE 234 H 0.34 0.08 -0.03 -0.55 8.34 8.18 1dk5A1 PHE 234 HA 0.06 0.10 0.26 -0.75 4.62 4.29 1dk5A1 PHE 234 HB2 0.09 -0.05 0.07 -0.04 3.15 3.21 1dk5A1 PHE 234 HB3 0.01 -0.02 0.01 -0.04 3.06 3.02 1dk5A1 PHE 234 HD2 0.06 -0.03 -0.24 -0.04 7.28 7.03 1dk5A1 PHE 234 HE2 0.06 0.05 -0.57 -0.04 7.38 6.89 1dk5A1 PHE 234 HZ 0.03 0.08 -0.10 -0.04 7.32 7.29 1dk5A1 VAL 235 H 0.01 0.05 -0.47 -0.55 8.24 7.28 1dk5A1 VAL 235 HA -0.29 0.08 0.36 -0.75 4.13 3.52 1dk5A1 VAL 235 HB -0.14 0.20 -0.06 -0.04 2.12 2.09 1dk5A1 VAL 235 HG13 -0.21 0.04 -0.25 -0.04 0.97 0.52 1dk5A1 VAL 235 HG23 -0.49 -0.05 -0.02 -0.04 0.95 0.34 1dk5A1 ALA 236 H -0.00 0.31 -0.19 -0.55 8.40 7.97 1dk5A1 ALA 236 HA 0.04 0.16 0.47 -0.75 4.34 4.25 1dk5A1 ALA 236 HB3 0.19 0.03 0.12 -0.04 1.41 1.71 1dk5A1 LEU 237 H -0.11 0.63 -0.11 -0.55 8.37 8.24 1dk5A1 LEU 237 HA -0.24 0.01 0.30 -0.75 4.35 3.66 1dk5A1 LEU 237 HB2 -0.28 0.04 0.06 -0.04 1.64 1.42 1dk5A1 LEU 237 HB3 -0.28 0.02 -0.07 -0.04 1.64 1.27 1dk5A1 LEU 237 HG -0.45 0.04 -0.13 -0.04 1.64 1.06 1dk5A1 LEU 237 HD13 -0.24 -0.02 -0.09 -0.04 0.93 0.54 1dk5A1 LEU 237 HD23 -1.20 -0.01 -0.20 -0.04 0.89 -0.56 1dk5A1 LEU 238 H -0.32 0.40 -0.42 -0.55 8.37 7.48 1dk5A1 LEU 238 HA -0.23 0.02 0.38 -0.75 4.35 3.77 1dk5A1 LEU 238 HB2 -0.26 0.18 0.20 -0.04 1.64 1.73 1dk5A1 LEU 238 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.38 1dk5A1 LEU 238 HG -1.04 0.05 -0.02 -0.04 1.64 0.58 1dk5A1 LEU 238 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 1dk5A1 LEU 238 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1dk5A1 ARG 239 H -0.09 0.65 -0.09 -0.55 8.46 8.37 1dk5A1 ARG 239 HA -0.02 -0.07 0.32 -0.75 4.34 3.82 1dk5A1 ARG 239 HB2 -0.02 0.19 0.18 -0.04 1.90 2.21 1dk5A1 ARG 239 HB3 0.02 0.12 0.25 -0.04 1.80 2.16 1dk5A1 ARG 239 HG2 0.05 -0.06 -0.13 -0.04 1.67 1.49 1dk5A1 ARG 239 HG3 0.03 -0.12 0.04 -0.04 1.67 1.57 1dk5A1 ARG 239 HD2 0.00 0.07 0.03 -0.04 3.22 3.28 1dk5A1 ARG 239 HD3 0.01 0.08 0.08 -0.04 3.22 3.35 1dk5A1 ALA 240 H 0.03 0.42 -0.46 -0.55 8.40 7.84 1dk5A1 ALA 240 HA 0.13 0.00 0.35 -0.75 4.34 4.07 1dk5A1 ALA 240 HB3 0.16 0.02 0.03 -0.04 1.41 1.58 1dk5A1 THR 241 H -0.08 0.52 -0.12 -0.55 8.28 8.05 1dk5A1 THR 241 HA -0.13 0.01 0.34 -0.75 4.39 3.86 1dk5A1 THR 241 HB -0.10 0.06 0.15 -0.04 4.32 4.38 1dk5A1 THR 241 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 1dk5A1 ILE 242 H -0.07 0.62 -0.13 -0.55 8.25 8.12 1dk5A1 ILE 242 HA -0.12 0.05 0.27 -0.75 4.18 3.63 1dk5A1 ILE 242 HB -0.01 0.06 0.04 -0.04 1.89 1.94 1dk5A1 ILE 242 HG12 -0.07 0.21 0.00 -0.04 1.49 1.59 1dk5A1 ILE 242 HG13 -0.05 -0.05 -0.12 -0.04 1.21 0.95 1dk5A1 ILE 242 HG23 -0.10 -0.04 -0.12 -0.04 0.93 0.62 1dk5A1 ILE 242 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 1dk5A1 LYS 243 H 0.01 0.45 -0.19 -0.55 8.42 8.12 1dk5A1 LYS 243 HA 0.06 -0.12 0.36 -0.75 4.32 3.87 1dk5A1 LYS 243 HB2 0.14 0.11 0.09 -0.04 1.87 2.17 1dk5A1 LYS 243 HB3 0.23 -0.05 -0.04 -0.04 1.79 1.89 1dk5A1 LYS 243 HG2 0.25 -0.12 0.01 -0.04 1.46 1.56 1dk5A1 LYS 243 HG3 0.12 0.24 0.13 -0.04 1.46 1.91 1dk5A1 LYS 243 HD2 0.17 0.04 -0.08 -0.04 1.69 1.77 1dk5A1 LYS 243 HD3 0.18 -0.07 -0.07 -0.04 1.68 1.68 1dk5A1 LYS 243 HE2 0.09 -0.08 -0.05 -0.04 2.99 2.91 1dk5A1 LYS 243 HE3 0.08 0.05 -0.03 -0.04 2.99 3.04 1dk5A1 GLY 244 H -0.19 0.75 -0.14 -0.55 8.43 8.30 1dk5A1 GLY 244 HA2 -0.33 -0.09 0.21 -0.51 4.01 3.29 1dk5A1 GLY 244 HA3 -0.34 0.04 0.19 -0.51 4.01 3.38 1dk5A1 LEU 245 H -0.15 0.52 -0.23 -0.55 8.37 7.96 1dk5A1 LEU 245 HA -0.08 0.20 0.47 -0.75 4.35 4.18 1dk5A1 LEU 245 HB2 -0.13 0.03 0.12 -0.04 1.64 1.61 1dk5A1 LEU 245 HB3 -0.09 -0.10 0.00 -0.04 1.64 1.41 1dk5A1 LEU 245 HG -0.10 -0.03 0.06 -0.04 1.64 1.53 1dk5A1 LEU 245 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1dk5A1 LEU 245 HD23 -0.05 0.04 0.07 -0.04 0.89 0.90 1dk5A1 VAL 246 H -0.27 0.53 -0.02 -0.55 8.24 7.93 1dk5A1 VAL 246 HA -0.20 0.19 1.04 -0.75 4.13 4.41 1dk5A1 VAL 246 HB -0.87 0.04 0.06 -0.04 2.12 1.32 1dk5A1 VAL 246 HG13 -0.50 -0.05 -0.06 -0.04 0.97 0.33 1dk5A1 VAL 246 HG23 -0.20 0.01 -0.18 -0.04 0.95 0.54 1dk5A1 TYR 247 H -0.31 0.42 0.13 -0.55 8.29 7.98 1dk5A1 TYR 247 HA -0.00 0.16 0.94 -0.75 4.56 4.90 1dk5A1 TYR 247 HB2 0.01 -0.04 0.24 -0.04 3.06 3.23 1dk5A1 TYR 247 HB3 -0.11 -0.13 0.16 -0.04 2.98 2.86 1dk5A1 TYR 247 HD2 -0.05 0.04 -0.09 -0.04 7.15 7.02 1dk5A1 TYR 247 HE2 -0.04 -0.03 -0.08 -0.04 6.85 6.66 1dk5A1 PRO 248 HA 0.13 0.04 0.35 -0.51 4.44 4.46 1dk5A1 PRO 248 HB2 0.27 -0.06 -0.00 -0.04 2.28 2.45 1dk5A1 PRO 248 HB3 0.10 0.39 0.13 -0.04 2.02 2.60 1dk5A1 PRO 248 HG2 0.14 -0.15 -0.01 -0.04 2.03 1.97 1dk5A1 PRO 248 HG3 0.08 0.09 -0.03 -0.04 2.03 2.13 1dk5A1 PRO 248 HD2 0.06 0.21 -0.26 -0.04 3.68 3.65 1dk5A1 PRO 248 HD3 -0.00 0.33 -0.48 -0.04 3.65 3.45 1dk5A1 GLU 249 H 0.24 0.12 -0.35 -0.55 8.60 8.07 1dk5A1 GLU 249 HA 0.32 0.13 0.57 -0.75 4.29 4.56 1dk5A1 GLU 249 HB2 0.26 -0.00 0.07 -0.04 2.09 2.38 1dk5A1 GLU 249 HB3 0.24 0.03 -0.09 -0.04 1.99 2.13 1dk5A1 GLU 249 HG2 0.15 0.03 -0.07 -0.04 2.34 2.41 1dk5A1 GLU 249 HG3 0.16 -0.02 -0.11 -0.04 2.34 2.33 1dk5A1 HIS 250 H 0.44 0.16 -0.03 -0.55 8.41 8.43 1dk5A1 HIS 250 HA 0.09 0.06 0.41 -0.75 4.63 4.43 1dk5A1 HIS 250 HB2 0.11 0.08 0.11 -0.04 3.26 3.52 1dk5A1 HIS 250 HB3 0.05 0.02 0.02 -0.04 3.20 3.24 1dk5A1 HIS 250 HD2 -0.04 0.01 0.00 -0.04 6.97 6.90 1dk5A1 HIS 250 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 1dk5A1 TYR 251 H 0.30 0.38 -0.46 -0.55 8.29 7.97 1dk5A1 TYR 251 HA 0.02 0.02 0.26 -0.75 4.56 4.11 1dk5A1 TYR 251 HB2 -0.03 -0.01 -0.15 -0.04 3.06 2.83 1dk5A1 TYR 251 HB3 -0.14 0.14 -0.03 -0.04 2.98 2.91 1dk5A1 TYR 251 HD2 -0.77 0.02 -0.10 -0.04 7.15 6.27 1dk5A1 TYR 251 HE2 -0.36 -0.02 -0.09 -0.04 6.85 6.34 1dk5A1 PHE 252 H 0.27 0.48 -0.10 -0.55 8.34 8.44 1dk5A1 PHE 252 HA -0.08 0.01 0.44 -0.75 4.62 4.24 1dk5A1 PHE 252 HB2 0.12 0.11 0.17 -0.04 3.15 3.51 1dk5A1 PHE 252 HB3 0.06 -0.08 -0.03 -0.04 3.06 2.98 1dk5A1 PHE 252 HD2 0.15 0.13 0.06 -0.04 7.28 7.58 1dk5A1 PHE 252 HE2 0.14 0.04 -0.02 -0.04 7.38 7.50 1dk5A1 PHE 252 HZ 0.11 0.07 -0.05 -0.04 7.32 7.41 1dk5A1 VAL 253 H 0.17 0.64 -0.26 -0.55 8.24 8.24 1dk5A1 VAL 253 HA 0.12 0.01 0.45 -0.75 4.13 3.96 1dk5A1 VAL 253 HB 0.03 0.06 0.05 -0.04 2.12 2.21 1dk5A1 VAL 253 HG13 0.19 0.00 -0.14 -0.04 0.97 0.97 1dk5A1 VAL 253 HG23 0.11 0.10 -0.04 -0.04 0.95 1.09 1dk5A1 GLU 254 H -0.02 0.69 -0.11 -0.55 8.60 8.60 1dk5A1 GLU 254 HA -0.02 -0.00 0.41 -0.75 4.29 3.92 1dk5A1 GLU 254 HB2 -0.13 0.12 0.13 -0.04 2.09 2.17 1dk5A1 GLU 254 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 1dk5A1 GLU 254 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1dk5A1 GLU 254 HG3 0.01 0.20 0.09 -0.04 2.34 2.59 1dk5A1 VAL 255 H -0.18 0.42 -0.43 -0.55 8.24 7.51 1dk5A1 VAL 255 HA -0.14 0.00 0.37 -0.75 4.13 3.62 1dk5A1 VAL 255 HB -0.08 0.13 0.15 -0.04 2.12 2.27 1dk5A1 VAL 255 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.78 1dk5A1 VAL 255 HG23 -0.69 0.08 -0.06 -0.04 0.95 0.24 1dk5A1 LEU 256 H 0.03 0.69 -0.00 -0.55 8.37 8.54 1dk5A1 LEU 256 HA 0.00 -0.05 0.33 -0.75 4.35 3.88 1dk5A1 LEU 256 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 1dk5A1 LEU 256 HB3 -0.25 -0.05 -0.05 -0.04 1.64 1.25 1dk5A1 LEU 256 HG 0.02 0.14 0.02 -0.04 1.64 1.78 1dk5A1 LEU 256 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.56 1dk5A1 LEU 256 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1dk5A1 ARG 257 H 0.08 0.55 -0.40 -0.55 8.46 8.13 1dk5A1 ARG 257 HA 0.16 0.00 0.41 -0.75 4.34 4.16 1dk5A1 ARG 257 HB2 0.01 0.18 0.24 -0.04 1.90 2.29 1dk5A1 ARG 257 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 1dk5A1 ARG 257 HG2 0.13 0.11 0.01 -0.04 1.67 1.88 1dk5A1 ARG 257 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.54 1dk5A1 ARG 257 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.01 1dk5A1 ARG 257 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.11 1dk5A1 ASP 258 H -0.03 0.64 0.03 -0.55 8.40 8.49 1dk5A1 ASP 258 HA -0.04 0.03 0.30 -0.75 4.63 4.16 1dk5A1 ASP 258 HB2 -0.10 0.03 0.06 -0.04 2.71 2.66 1dk5A1 ASP 258 HB3 -0.10 -0.09 0.13 -0.04 2.70 2.61 1dk5A1 ALA 259 H -0.00 0.22 -0.99 -0.55 8.40 7.08 1dk5A1 ALA 259 HA -0.06 0.04 0.89 -0.75 4.34 4.45 1dk5A1 ALA 259 HB3 0.03 -0.01 0.01 -0.04 1.41 1.39 1dk5A1 ILE 260 H 0.03 0.58 0.14 -0.55 8.25 8.45 1dk5A1 ILE 260 HA 0.03 0.02 0.80 -0.75 4.18 4.28 1dk5A1 ILE 260 HB 0.11 0.05 0.09 -0.04 1.89 2.10 1dk5A1 ILE 260 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 1dk5A1 ILE 260 HG13 0.01 0.15 0.04 -0.04 1.21 1.36 1dk5A1 ILE 260 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.76 1dk5A1 ILE 260 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 1dk5A1 ASN 261 H 0.03 0.37 0.11 -0.55 8.53 8.49 1dk5A1 ASN 261 HA 0.02 0.13 0.56 -0.75 4.76 4.72 1dk5A1 ASN 261 HB2 0.00 0.01 -0.43 -0.04 2.88 2.43 1dk5A1 ASN 261 HB3 0.00 -0.24 -0.01 -0.04 2.79 2.50 1dk5A1 ASN 261 HD21 -0.02 0.04 -0.19 -0.04 7.03 6.82 1dk5A1 ASN 261 HD22 -0.01 0.26 -0.15 -0.04 7.74 7.80 1dk5A1 ARG 262 H 0.01 0.10 0.09 -0.55 8.46 8.11 1dk5A1 ARG 262 HA 0.01 0.15 0.36 -0.75 4.34 4.11 1dk5A1 ARG 262 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 1dk5A1 ARG 262 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1dk5A1 ARG 262 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 1dk5A1 ARG 262 HG3 0.00 0.03 0.03 -0.04 1.67 1.70 1dk5A1 ARG 262 HD2 -0.00 -0.03 0.08 -0.04 3.22 3.23 1dk5A1 ARG 262 HD3 -0.00 0.04 0.04 -0.04 3.22 3.26 1dk5A1 ARG 263 H 0.00 -0.04 -0.04 -0.55 8.46 7.82 1dk5A1 ARG 263 HA 0.00 0.19 0.58 -0.75 4.34 4.36 1dk5A1 ARG 263 HB2 0.00 -0.00 0.05 -0.04 1.90 1.91 1dk5A1 ARG 263 HB3 -0.00 -0.07 0.15 -0.04 1.80 1.83 1dk5A1 ARG 263 HG2 -0.00 0.03 -0.23 -0.04 1.67 1.43 1dk5A1 ARG 263 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 1dk5A1 ARG 263 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1dk5A1 ARG 263 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1dk5A1 GLY 264 H -0.00 0.07 -0.01 -0.55 8.43 7.94 1dk5A1 GLY 264 HA2 -0.00 0.18 0.86 -0.51 4.01 4.54 1dk5A1 GLY 264 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 1dk5A1 THR 265 H 0.01 0.25 0.07 -0.55 8.28 8.06 1dk5A1 THR 265 HA 0.01 0.34 0.78 -0.75 4.39 4.76 1dk5A1 THR 265 HB 0.03 0.04 0.19 -0.04 4.32 4.54 1dk5A1 THR 265 HG23 0.07 -0.05 -0.20 -0.04 1.22 1.00 1dk5A1 GLU 266 H 0.01 0.74 0.28 -0.55 8.60 9.08 1dk5A1 GLU 266 HA 0.04 0.09 0.68 -0.75 4.29 4.34 1dk5A1 GLU 266 HB2 -0.03 0.00 0.33 -0.04 2.09 2.35 1dk5A1 GLU 266 HB3 0.00 -0.15 0.19 -0.04 1.99 2.00 1dk5A1 GLU 266 HG2 -0.06 0.11 0.05 -0.04 2.34 2.41 1dk5A1 GLU 266 HG3 -0.18 0.18 0.16 -0.04 2.34 2.46 1dk5A1 GLU 267 H 0.03 0.44 -0.01 -0.55 8.60 8.51 1dk5A1 GLU 267 HA 0.16 0.06 0.27 -0.75 4.29 4.03 1dk5A1 GLU 267 HB2 -0.11 0.01 0.09 -0.04 2.09 2.04 1dk5A1 GLU 267 HB3 -0.27 -0.04 0.03 -0.04 1.99 1.66 1dk5A1 GLU 267 HG2 -0.20 -0.06 0.05 -0.04 2.34 2.09 1dk5A1 GLU 267 HG3 0.06 0.08 0.01 -0.04 2.34 2.45 1dk5A1 ASP 268 H 0.10 0.10 -0.35 -0.55 8.40 7.70 1dk5A1 ASP 268 HA 0.05 0.09 0.39 -0.75 4.63 4.40 1dk5A1 ASP 268 HB2 0.13 -0.03 0.07 -0.04 2.71 2.84 1dk5A1 ASP 268 HB3 -0.12 0.07 -0.07 -0.04 2.70 2.54 1dk5A1 HIS 269 H 0.48 0.20 -0.11 -0.55 8.41 8.44 1dk5A1 HIS 269 HA 0.07 0.06 0.40 -0.75 4.63 4.41 1dk5A1 HIS 269 HB2 0.03 0.12 0.09 -0.04 3.26 3.46 1dk5A1 HIS 269 HB3 0.04 0.01 -0.01 -0.04 3.20 3.20 1dk5A1 HIS 269 HD2 0.02 0.00 -0.05 -0.04 6.97 6.90 1dk5A1 HIS 269 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1dk5A1 LEU 270 H 0.16 0.46 -0.16 -0.55 8.37 8.28 1dk5A1 LEU 270 HA 0.08 0.03 0.31 -0.75 4.35 4.02 1dk5A1 LEU 270 HB2 0.09 0.07 -0.07 -0.04 1.64 1.69 1dk5A1 LEU 270 HB3 0.17 -0.01 0.00 -0.04 1.64 1.77 1dk5A1 LEU 270 HG 0.02 -0.05 -0.19 -0.04 1.64 1.38 1dk5A1 LEU 270 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 1dk5A1 LEU 270 HD23 0.08 0.00 -0.11 -0.04 0.89 0.82 1dk5A1 THR 271 H 0.17 0.67 -0.18 -0.55 8.28 8.39 1dk5A1 THR 271 HA 0.11 -0.03 0.36 -0.75 4.39 4.08 1dk5A1 THR 271 HB 0.15 0.22 0.15 -0.04 4.32 4.81 1dk5A1 THR 271 HG23 0.14 -0.01 -0.21 -0.04 1.22 1.10 1dk5A1 ARG 272 H 0.09 0.36 -0.39 -0.55 8.46 7.97 1dk5A1 ARG 272 HA 0.10 0.01 0.34 -0.75 4.34 4.04 1dk5A1 ARG 272 HB2 0.03 0.09 0.09 -0.04 1.90 2.07 1dk5A1 ARG 272 HB3 0.10 0.10 0.12 -0.04 1.80 2.07 1dk5A1 ARG 272 HG2 0.13 -0.01 -0.16 -0.04 1.67 1.59 1dk5A1 ARG 272 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.67 1dk5A1 ARG 272 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 1dk5A1 ARG 272 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 1dk5A1 VAL 273 H 0.12 0.63 -0.03 -0.55 8.24 8.41 1dk5A1 VAL 273 HA 0.14 0.05 0.36 -0.75 4.13 3.93 1dk5A1 VAL 273 HB 0.07 0.02 0.11 -0.04 2.12 2.29 1dk5A1 VAL 273 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1dk5A1 VAL 273 HG23 0.28 0.04 -0.04 -0.04 0.95 1.19 1dk5A1 ILE 274 H 0.02 0.54 -0.05 -0.55 8.25 8.21 1dk5A1 ILE 274 HA -0.05 -0.05 0.25 -0.75 4.18 3.56 1dk5A1 ILE 274 HB -0.02 0.05 0.06 -0.04 1.89 1.93 1dk5A1 ILE 274 HG12 -0.02 0.30 0.13 -0.04 1.49 1.86 1dk5A1 ILE 274 HG13 -0.07 -0.09 -0.09 -0.04 1.21 0.92 1dk5A1 ILE 274 HG23 -0.12 -0.03 -0.08 -0.04 0.93 0.65 1dk5A1 ILE 274 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.66 1dk5A1 ALA 275 H 0.08 0.60 -0.22 -0.55 8.40 8.31 1dk5A1 ALA 275 HA 0.29 0.03 0.49 -0.75 4.34 4.39 1dk5A1 ALA 275 HB3 0.22 0.01 0.05 -0.04 1.41 1.66 1dk5A1 THR 276 H 0.10 0.58 -0.07 -0.55 8.28 8.35 1dk5A1 THR 276 HA 0.08 0.06 0.37 -0.75 4.39 4.15 1dk5A1 THR 276 HB 0.06 -0.07 0.09 -0.04 4.32 4.37 1dk5A1 THR 276 HG23 0.09 -0.02 0.00 -0.04 1.22 1.25 1dk5A1 ARG 277 H 0.01 0.31 -0.45 -0.55 8.46 7.78 1dk5A1 ARG 277 HA -0.07 0.23 1.07 -0.75 4.34 4.82 1dk5A1 ARG 277 HB2 -0.20 0.07 -0.06 -0.04 1.90 1.67 1dk5A1 ARG 277 HB3 -0.25 -0.23 0.03 -0.04 1.80 1.31 1dk5A1 ARG 277 HG2 -0.34 0.26 -0.11 -0.04 1.67 1.43 1dk5A1 ARG 277 HG3 -1.14 -0.07 -0.09 -0.04 1.67 0.32 1dk5A1 ARG 277 HD2 -0.16 0.33 -0.35 -0.04 3.22 3.01 1dk5A1 ARG 277 HD3 -0.31 0.02 -0.17 -0.04 3.22 2.72 1dk5A1 ALA 278 H 0.08 0.51 0.01 -0.55 8.40 8.45 1dk5A1 ALA 278 HA -0.02 -0.08 0.44 -0.75 4.34 3.93 1dk5A1 ALA 278 HB3 -0.01 0.13 0.21 -0.04 1.41 1.70 1dk5A1 GLU 279 H 0.21 0.28 -0.23 -0.55 8.60 8.31 1dk5A1 GLU 279 HA 0.11 0.09 0.79 -0.75 4.29 4.52 1dk5A1 GLU 279 HB2 0.05 -0.03 0.28 -0.04 2.09 2.35 1dk5A1 GLU 279 HB3 0.24 0.06 0.13 -0.04 1.99 2.38 1dk5A1 GLU 279 HG2 0.35 0.02 0.10 -0.04 2.34 2.76 1dk5A1 GLU 279 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 1dk5A1 VAL 280 H 0.03 0.51 -0.47 -0.55 8.24 7.77 1dk5A1 VAL 280 HA 0.00 0.14 0.94 -0.75 4.13 4.46 1dk5A1 VAL 280 HB -0.02 0.04 0.12 -0.04 2.12 2.23 1dk5A1 VAL 280 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 1dk5A1 VAL 280 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 1dk5A1 ASP 281 H -0.03 0.38 0.28 -0.55 8.40 8.48 1dk5A1 ASP 281 HA 0.06 0.10 0.17 -0.75 4.63 4.20 1dk5A1 ASP 281 HB2 0.05 -0.07 0.16 -0.04 2.71 2.81 1dk5A1 ASP 281 HB3 0.03 0.17 -0.22 -0.04 2.70 2.63 1dk5A1 LEU 282 H -0.02 0.40 0.15 -0.55 8.37 8.35 1dk5A1 LEU 282 HA -0.06 0.02 0.35 -0.75 4.35 3.90 1dk5A1 LEU 282 HB2 -0.07 -0.05 -0.32 -0.04 1.64 1.16 1dk5A1 LEU 282 HB3 -0.04 0.08 0.02 -0.04 1.64 1.65 1dk5A1 LEU 282 HG -0.06 0.04 -0.14 -0.04 1.64 1.44 1dk5A1 LEU 282 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.75 1dk5A1 LEU 282 HD23 -0.09 0.03 -0.06 -0.04 0.89 0.74 1dk5A1 LYS 283 H 0.01 0.36 -0.27 -0.55 8.42 7.97 1dk5A1 LYS 283 HA -0.01 0.05 0.36 -0.75 4.32 3.97 1dk5A1 LYS 283 HB2 0.00 0.04 -0.36 -0.04 1.87 1.51 1dk5A1 LYS 283 HB3 0.04 0.41 -0.07 -0.04 1.79 2.13 1dk5A1 LYS 283 HG2 0.02 -0.13 -0.09 -0.04 1.46 1.21 1dk5A1 LYS 283 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 1dk5A1 LYS 283 HD2 -0.02 0.31 0.01 -0.04 1.69 1.95 1dk5A1 LYS 283 HD3 -0.00 0.14 -0.09 -0.04 1.68 1.68 1dk5A1 LYS 283 HE2 -0.05 -0.12 0.01 -0.04 2.99 2.79 1dk5A1 LYS 283 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 1dk5A1 ILE 284 H 0.05 0.34 -0.28 -0.55 8.25 7.81 1dk5A1 ILE 284 HA 0.06 0.12 0.69 -0.75 4.18 4.30 1dk5A1 ILE 284 HB 0.07 0.14 0.10 -0.04 1.89 2.17 1dk5A1 ILE 284 HG12 0.11 0.01 0.01 -0.04 1.49 1.58 1dk5A1 ILE 284 HG13 0.11 0.08 0.04 -0.04 1.21 1.40 1dk5A1 ILE 284 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.85 1dk5A1 ILE 284 HD13 0.09 -0.01 0.01 -0.04 0.88 0.92 1dk5A1 ILE 285 H 0.03 0.35 -0.06 -0.55 8.25 8.02 1dk5A1 ILE 285 HA 0.09 0.02 0.44 -0.75 4.18 3.97 1dk5A1 ILE 285 HB -0.02 0.07 0.12 -0.04 1.89 2.02 1dk5A1 ILE 285 HG12 0.14 -0.03 0.01 -0.04 1.49 1.58 1dk5A1 ILE 285 HG13 0.03 0.16 -0.04 -0.04 1.21 1.32 1dk5A1 ILE 285 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.67 1dk5A1 ILE 285 HD13 -0.21 -0.01 -0.12 -0.04 0.88 0.50 1dk5A1 ALA 286 H 0.01 0.66 -0.18 -0.55 8.40 8.34 1dk5A1 ALA 286 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 1dk5A1 ALA 286 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 1dk5A1 ASP 287 H 0.05 0.32 -0.34 -0.55 8.40 7.88 1dk5A1 ASP 287 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 1dk5A1 ASP 287 HB2 0.06 0.17 0.18 -0.04 2.71 3.08 1dk5A1 ASP 287 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.61 1dk5A1 GLU 288 H 0.07 0.53 -0.08 -0.55 8.60 8.57 1dk5A1 GLU 288 HA 0.01 -0.04 0.28 -0.75 4.29 3.79 1dk5A1 GLU 288 HB2 0.06 0.12 0.00 -0.04 2.09 2.23 1dk5A1 GLU 288 HB3 -0.06 -0.06 -0.01 -0.04 1.99 1.82 1dk5A1 GLU 288 HG2 0.08 0.36 0.14 -0.04 2.34 2.87 1dk5A1 GLU 288 HG3 0.12 -0.12 -0.06 -0.04 2.34 2.23 1dk5A1 TYR 289 H 0.17 0.39 -0.73 -0.55 8.29 7.57 1dk5A1 TYR 289 HA -0.03 -0.01 0.37 -0.75 4.56 4.13 1dk5A1 TYR 289 HB2 -0.00 0.05 0.10 -0.04 3.06 3.16 1dk5A1 TYR 289 HB3 -0.01 0.08 0.23 -0.04 2.98 3.24 1dk5A1 TYR 289 HD2 -0.01 -0.04 -0.06 -0.04 7.15 6.99 1dk5A1 TYR 289 HE2 -0.01 0.01 -0.19 -0.04 6.85 6.62 1dk5A1 GLN 290 H 0.15 0.44 0.10 -0.55 8.47 8.61 1dk5A1 GLN 290 HA -0.00 -0.03 0.10 -0.75 4.36 3.68 1dk5A1 GLN 290 HB2 0.05 -0.09 0.00 -0.04 2.15 2.08 1dk5A1 GLN 290 HB3 0.04 0.20 0.22 -0.04 2.02 2.44 1dk5A1 GLN 290 HG2 -0.00 0.04 -0.49 -0.04 2.40 1.91 1dk5A1 GLN 290 HG3 0.01 -0.03 -0.18 -0.04 2.39 2.15 1dk5A1 GLN 290 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1dk5A1 GLN 290 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1dk5A1 LYS 291 H 0.00 0.48 -0.17 -0.55 8.42 8.18 1dk5A1 LYS 291 HA -0.02 -0.04 0.25 -0.75 4.32 3.75 1dk5A1 LYS 291 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.81 1dk5A1 LYS 291 HB3 -0.04 0.11 0.09 -0.04 1.79 1.91 1dk5A1 LYS 291 HG2 -0.02 0.03 -0.14 -0.04 1.46 1.29 1dk5A1 LYS 291 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.35 1dk5A1 LYS 291 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1dk5A1 LYS 291 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1dk5A1 LYS 291 HE2 -0.06 0.07 -0.02 -0.04 2.99 2.94 1dk5A1 LYS 291 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 1dk5A1 ARG 292 H -0.09 0.37 -0.18 -0.55 8.46 8.00 1dk5A1 ARG 292 HA -0.08 -0.08 0.34 -0.75 4.34 3.76 1dk5A1 ARG 292 HB2 -0.13 -0.07 0.15 -0.04 1.90 1.81 1dk5A1 ARG 292 HB3 -0.24 0.37 0.21 -0.04 1.80 2.10 1dk5A1 ARG 292 HG2 -0.17 -0.05 -0.01 -0.04 1.67 1.39 1dk5A1 ARG 292 HG3 -0.20 -0.01 -0.20 -0.04 1.67 1.22 1dk5A1 ARG 292 HD2 -0.09 0.02 0.15 -0.04 3.22 3.27 1dk5A1 ARG 292 HD3 -0.08 -0.06 0.02 -0.04 3.22 3.06 1dk5A1 ASP 293 H -0.16 0.33 -0.03 -0.55 8.40 7.99 1dk5A1 ASP 293 HA -0.07 0.20 1.01 -0.75 4.63 5.02 1dk5A1 ASP 293 HB2 -0.18 -0.01 0.01 -0.04 2.71 2.50 1dk5A1 ASP 293 HB3 -0.09 -0.05 0.12 -0.04 2.70 2.64 1dk5A1 SER 294 H -0.07 1.22 0.15 -0.55 8.46 9.22 1dk5A1 SER 294 HA -0.02 -0.07 0.18 -0.75 4.49 3.82 1dk5A1 SER 294 HB2 -0.03 0.23 0.13 -0.04 3.95 4.25 1dk5A1 SER 294 HB3 -0.02 -0.10 0.14 -0.04 3.93 3.91 1dk5A1 ILE 295 H -0.08 0.09 -0.51 -0.55 8.25 7.20 1dk5A1 ILE 295 HA -0.00 0.18 0.71 -0.75 4.18 4.31 1dk5A1 ILE 295 HB -0.06 -0.04 0.01 -0.04 1.89 1.77 1dk5A1 ILE 295 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.34 1dk5A1 ILE 295 HG13 -0.07 0.07 -0.26 -0.04 1.21 0.91 1dk5A1 ILE 295 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1dk5A1 ILE 295 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.72 1dk5A1 PRO 296 HA 0.11 0.06 0.36 -0.51 4.44 4.45 1dk5A1 PRO 296 HB2 0.03 -0.21 0.05 -0.04 2.28 2.11 1dk5A1 PRO 296 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1dk5A1 PRO 296 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 1dk5A1 PRO 296 HG3 0.02 0.08 -0.01 -0.04 2.03 2.09 1dk5A1 PRO 296 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 1dk5A1 PRO 296 HD3 0.01 0.46 0.24 -0.04 3.65 4.32 1dk5A1 LEU 297 H 0.16 0.20 0.15 -0.55 8.37 8.33 1dk5A1 LEU 297 HA -0.04 0.11 0.33 -0.75 4.35 4.00 1dk5A1 LEU 297 HB2 -0.18 0.08 0.16 -0.04 1.64 1.66 1dk5A1 LEU 297 HB3 -0.09 -0.04 0.10 -0.04 1.64 1.57 1dk5A1 LEU 297 HG -0.32 0.02 -0.04 -0.04 1.64 1.25 1dk5A1 LEU 297 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.58 1dk5A1 LEU 297 HD23 -0.81 0.00 -0.05 -0.04 0.89 -0.01 1dk5A1 GLY 298 H -0.00 0.07 -0.29 -0.55 8.43 7.66 1dk5A1 GLY 298 HA2 -0.04 0.04 0.19 -0.51 4.01 3.70 1dk5A1 GLY 298 HA3 -0.02 0.06 0.16 -0.51 4.01 3.71 1dk5A1 ARG 299 H 0.03 0.12 -0.36 -0.55 8.46 7.70 1dk5A1 ARG 299 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1dk5A1 ARG 299 HB2 0.04 0.06 0.08 -0.04 1.90 2.04 1dk5A1 ARG 299 HB3 0.02 0.02 -0.01 -0.04 1.80 1.79 1dk5A1 ARG 299 HG2 0.01 -0.10 0.02 -0.04 1.67 1.56 1dk5A1 ARG 299 HG3 0.02 0.05 0.07 -0.04 1.67 1.77 1dk5A1 ARG 299 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1dk5A1 ARG 299 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 1dk5A1 ALA 300 H 0.08 0.32 -0.11 -0.55 8.40 8.14 1dk5A1 ALA 300 HA 0.05 -0.02 0.19 -0.75 4.34 3.80 1dk5A1 ALA 300 HB3 0.16 0.02 -0.05 -0.04 1.41 1.50 1dk5A1 ILE 301 H 0.00 0.58 -0.62 -0.55 8.25 7.67 1dk5A1 ILE 301 HA -0.00 0.01 0.46 -0.75 4.18 3.89 1dk5A1 ILE 301 HB -0.05 0.11 0.03 -0.04 1.89 1.94 1dk5A1 ILE 301 HG12 -0.06 -0.05 -0.07 -0.04 1.49 1.26 1dk5A1 ILE 301 HG13 -0.09 0.08 -0.10 -0.04 1.21 1.05 1dk5A1 ILE 301 HG23 -0.07 -0.04 -0.24 -0.04 0.93 0.54 1dk5A1 ILE 301 HD13 -0.11 -0.04 -0.18 -0.04 0.88 0.50 1dk5A1 ALA 302 H -0.01 0.78 0.19 -0.55 8.40 8.81 1dk5A1 ALA 302 HA -0.01 -0.06 0.36 -0.75 4.34 3.88 1dk5A1 ALA 302 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.45 1dk5A1 LYS 303 H 0.01 0.29 -0.73 -0.55 8.42 7.44 1dk5A1 LYS 303 HA 0.01 0.09 0.69 -0.75 4.32 4.36 1dk5A1 LYS 303 HB2 0.01 -0.08 -0.18 -0.04 1.87 1.58 1dk5A1 LYS 303 HB3 0.02 0.10 -0.09 -0.04 1.79 1.78 1dk5A1 LYS 303 HG2 0.01 -0.06 -0.06 -0.04 1.46 1.31 1dk5A1 LYS 303 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1dk5A1 LYS 303 HD2 0.01 0.05 0.11 -0.04 1.69 1.82 1dk5A1 LYS 303 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1dk5A1 LYS 303 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 1dk5A1 LYS 303 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1dk5A1 ASP 304 H 0.02 0.38 -0.18 -0.55 8.40 8.07 1dk5A1 ASP 304 HA 0.03 0.20 1.01 -0.75 4.63 5.11 1dk5A1 ASP 304 HB2 0.04 -0.08 0.19 -0.04 2.71 2.82 1dk5A1 ASP 304 HB3 0.03 0.05 0.23 -0.04 2.70 2.97 1dk5A1 THR 305 H 0.03 0.42 -0.11 -0.55 8.28 8.07 1dk5A1 THR 305 HA 0.10 -0.00 0.49 -0.75 4.39 4.23 1dk5A1 THR 305 HB 0.24 -0.19 0.12 -0.04 4.32 4.45 1dk5A1 THR 305 HG23 0.10 0.03 -0.27 -0.04 1.22 1.05 1dk5A1 ARG 306 H 0.13 0.14 0.19 -0.55 8.46 8.37 1dk5A1 ARG 306 HA 0.02 0.20 0.48 -0.75 4.34 4.28 1dk5A1 ARG 306 HB2 0.02 -0.21 0.22 -0.04 1.90 1.88 1dk5A1 ARG 306 HB3 0.02 0.29 0.04 -0.04 1.80 2.11 1dk5A1 ARG 306 HG2 0.02 0.10 -0.11 -0.04 1.67 1.64 1dk5A1 ARG 306 HG3 0.05 -0.08 -0.24 -0.04 1.67 1.35 1dk5A1 ARG 306 HD2 0.05 -0.10 -0.19 -0.04 3.22 2.94 1dk5A1 ARG 306 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.03 1dk5A1 GLY 307 H 0.00 0.21 0.16 -0.55 8.43 8.26 1dk5A1 GLY 307 HA2 -0.03 0.12 0.36 -0.51 4.01 3.95 1dk5A1 GLY 307 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 1dk5A1 ASP 308 H -0.20 0.16 0.20 -0.55 8.40 8.02 1dk5A1 ASP 308 HA -0.27 0.11 0.48 -0.75 4.63 4.21 1dk5A1 ASP 308 HB2 -1.79 -0.00 0.04 -0.04 2.71 0.92 1dk5A1 ASP 308 HB3 -1.27 0.04 0.05 -0.04 2.70 1.48 1dk5A1 TYR 309 H 0.09 0.06 -0.04 -0.55 8.29 7.85 1dk5A1 TYR 309 HA 0.37 0.06 0.42 -0.75 4.56 4.66 1dk5A1 TYR 309 HB2 0.19 -0.21 0.13 -0.04 3.06 3.13 1dk5A1 TYR 309 HB3 0.06 0.14 0.18 -0.04 2.98 3.32 1dk5A1 TYR 309 HD2 0.10 -0.01 -0.17 -0.04 7.15 7.02 1dk5A1 TYR 309 HE2 0.04 0.09 -0.07 -0.04 6.85 6.88 1dk5A1 GLU 310 H 0.08 0.56 -0.23 -0.55 8.60 8.47 1dk5A1 GLU 310 HA -0.21 0.03 0.13 -0.75 4.29 3.49 1dk5A1 GLU 310 HB2 0.02 -0.07 -0.24 -0.04 2.09 1.75 1dk5A1 GLU 310 HB3 -0.02 0.06 -0.25 -0.04 1.99 1.74 1dk5A1 GLU 310 HG2 -0.06 -0.06 -0.39 -0.04 2.34 1.79 1dk5A1 GLU 310 HG3 -0.04 0.09 -0.26 -0.04 2.34 2.09 1dk5A1 SER 311 H -0.08 0.29 -0.33 -0.55 8.46 7.79 1dk5A1 SER 311 HA -0.06 0.02 0.32 -0.75 4.49 4.02 1dk5A1 SER 311 HB2 -0.09 -0.02 0.14 -0.04 3.95 3.94 1dk5A1 SER 311 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.83 1dk5A1 MET 312 H -0.02 0.52 -0.02 -0.55 8.47 8.40 1dk5A1 MET 312 HA -0.05 0.01 0.29 -0.75 4.52 4.01 1dk5A1 MET 312 HB2 0.32 -0.05 0.13 -0.04 2.15 2.50 1dk5A1 MET 312 HB3 0.07 0.13 0.15 -0.04 2.03 2.35 1dk5A1 MET 312 HG2 0.06 -0.05 -0.09 -0.04 2.63 2.51 1dk5A1 MET 312 HG3 -0.12 0.03 -0.20 -0.04 2.56 2.23 1dk5A1 MET 312 HE3 -0.13 0.02 -0.10 -0.04 2.10 1.84 1dk5A1 LEU 313 H -0.21 0.48 -0.38 -0.55 8.37 7.71 1dk5A1 LEU 313 HA -0.21 0.01 0.29 -0.75 4.35 3.68 1dk5A1 LEU 313 HB2 -0.23 0.17 0.07 -0.04 1.64 1.61 1dk5A1 LEU 313 HB3 -0.19 -0.05 -0.11 -0.04 1.64 1.25 1dk5A1 LEU 313 HG -0.81 0.05 -0.18 -0.04 1.64 0.66 1dk5A1 LEU 313 HD13 -0.25 -0.01 -0.14 -0.04 0.93 0.50 1dk5A1 LEU 313 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.47 1dk5A1 LEU 314 H -0.13 0.61 0.04 -0.55 8.37 8.34 1dk5A1 LEU 314 HA -0.10 -0.00 0.42 -0.75 4.35 3.91 1dk5A1 LEU 314 HB2 -0.07 0.12 0.13 -0.04 1.64 1.78 1dk5A1 LEU 314 HB3 -0.06 -0.14 -0.02 -0.04 1.64 1.39 1dk5A1 LEU 314 HG -0.09 0.06 0.01 -0.04 1.64 1.58 1dk5A1 LEU 314 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 1dk5A1 LEU 314 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 1dk5A1 ALA 315 H -0.12 0.67 -0.27 -0.55 8.40 8.13 1dk5A1 ALA 315 HA -0.03 -0.08 0.44 -0.75 4.34 3.91 1dk5A1 ALA 315 HB3 -0.11 0.03 -0.03 -0.04 1.41 1.26 1dk5A1 LEU 316 H -0.27 0.43 -0.16 -0.55 8.37 7.83 1dk5A1 LEU 316 HA -0.53 0.20 0.72 -0.75 4.35 3.99 1dk5A1 LEU 316 HB2 -0.34 0.05 0.16 -0.04 1.64 1.46 1dk5A1 LEU 316 HB3 -0.49 -0.05 0.03 -0.04 1.64 1.08 1dk5A1 LEU 316 HG -0.69 0.03 0.01 -0.04 1.64 0.95 1dk5A1 LEU 316 HD13 -0.47 -0.04 -0.12 -0.04 0.93 0.27 1dk5A1 LEU 316 HD23 -2.23 0.02 0.06 -0.04 0.89 -1.29 1dk5A1 LEU 317 H -0.18 0.56 -0.06 -0.55 8.37 8.14 1dk5A1 LEU 317 HA -0.12 -0.01 0.31 -0.75 4.35 3.77 1dk5A1 LEU 317 HB2 -0.12 -0.02 0.02 -0.04 1.64 1.49 1dk5A1 LEU 317 HB3 -0.10 0.01 0.10 -0.04 1.64 1.61 1dk5A1 LEU 317 HG -0.07 0.05 -0.01 -0.04 1.64 1.57 1dk5A1 LEU 317 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 1dk5A1 LEU 317 HD23 -0.07 -0.05 -0.09 -0.04 0.89 0.63 1dk5A1 GLY 318 H -0.13 0.23 -1.20 -0.55 8.43 6.79 1dk5A1 GLY 318 HA2 -0.06 0.11 0.14 -0.51 4.01 3.70 1dk5A1 GLY 318 HA3 -0.07 0.09 0.33 -0.51 4.01 3.84 1dk5A1 GLN 319 H -0.06 0.27 -0.22 -0.55 8.47 7.92 1dk5A1 GLN 319 HA -0.03 0.25 0.99 -0.75 4.36 4.81 1dk5A1 GLN 319 HB2 -0.05 -0.03 -0.06 -0.04 2.15 1.97 1dk5A1 GLN 319 HB3 -0.03 -0.08 -0.05 -0.04 2.02 1.81 1dk5A1 GLN 319 HG2 -0.03 -0.00 -0.04 -0.04 2.40 2.29 1dk5A1 GLN 319 HG3 -0.04 0.22 -0.57 -0.04 2.39 1.95 1dk5A1 GLN 319 HE21 -0.02 -0.21 -0.01 -0.04 6.97 6.69 1dk5A1 GLN 319 HE22 -0.03 0.22 -0.03 -0.04 7.69 7.81 1dk5A1 GLU 320 H -0.03 0.32 -0.20 -0.55 8.60 8.14 1dk5A1 GLU 320 HA -0.01 0.18 0.21 -0.75 4.29 3.91 1dk5A1 GLU 320 HB2 -0.03 -0.06 -0.27 -0.04 2.09 1.69 1dk5A1 GLU 320 HB3 -0.02 -0.04 -0.06 -0.04 1.99 1.83 1dk5A1 GLU 320 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 1dk5A1 GLU 320 HG3 -0.02 0.49 -0.26 -0.04 2.34 2.50