============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 5 0.840 66.220 10.429 80.876 -99.200 -91.000 TRP 6 1.040 71.203 9.688 81.789 -99.200 -91.000 TRP6 6 1.020 72.943 8.494 82.858 -99.200 -91.000 HIS 13 0.900 58.835 17.430 82.619 -99.200 -91.000 PHE 18 1.000 50.171 9.429 77.493 -99.200 -91.000 TYR 21 0.840 45.382 12.773 80.951 -99.200 -91.000 TYR 26 0.840 55.122 6.161 87.107 -99.200 -91.000 TYR 31 0.840 69.777 3.514 85.508 -99.200 -91.000 TYR 38 0.840 81.110 15.178 82.351 -99.200 -91.000 TRP 43 1.040 72.775 3.538 80.716 -99.200 -91.000 TRP6 43 1.020 70.952 2.030 80.665 -99.200 -91.000 PHE 48 1.000 75.643 -3.102 76.710 -99.200 -91.000 PHE 54 1.000 67.747 -1.258 67.787 -99.200 -91.000 TYR 59 0.840 65.300 0.989 81.575 -99.200 -91.000 HIS 65 0.900 54.347 -5.792 75.398 -99.200 -91.000 TYR 76 0.840 53.384 -0.702 75.965 -99.200 -91.000 HIS 81 0.900 45.949 4.179 79.528 -99.200 -91.000 TYR 111 0.840 73.528 17.166 76.198 -99.200 -91.000 PHE 115 1.000 74.290 27.799 75.461 -99.200 -91.000 TYR 122 0.840 67.017 26.853 69.717 -99.200 -91.000 TYR 131 0.840 56.363 23.710 67.766 -99.200 -91.000 PHE 134 1.000 49.554 20.974 63.961 -99.200 -91.000 TRP 140 1.040 43.126 19.109 75.065 -99.200 -91.000 TRP6 140 1.020 44.679 19.680 76.759 -99.200 -91.000 PHE 141 1.000 50.092 21.917 70.250 -99.200 -91.000 PHE 148 1.000 51.803 9.935 70.939 -99.200 -91.000 PHE 151 1.000 50.190 14.057 78.556 -99.200 -91.000 TYR 154 0.840 54.110 21.191 80.413 -99.200 -91.000 PHE 163 1.000 68.348 28.289 74.982 -99.200 -91.000 PHE 171 1.000 54.122 33.186 68.786 -99.200 -91.000 PHE 177 1.000 49.539 22.533 75.079 -99.200 -91.000 PHE 181 1.000 50.642 18.700 80.130 -99.200 -91.000 TYR 190 0.840 54.514 13.990 88.295 -99.200 -91.000 PHE 195 1.000 57.029 19.132 88.156 -99.200 -91.000 PHE 200 1.000 69.324 20.008 77.340 -99.200 -91.000 TRP 205 1.040 71.228 27.291 79.120 -99.200 -91.000 TRP6 205 1.020 69.142 26.172 79.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dc5B1 PRO 9 HA 0.05 0.14 -0.08 -0.51 4.44 4.03 2dc5B1 PRO 9 HB2 0.02 -0.02 -0.11 -0.04 2.28 2.13 2dc5B1 PRO 9 HB3 0.01 -0.04 -0.31 -0.04 2.02 1.64 2dc5B1 PRO 9 HG2 -0.00 -0.02 -0.07 -0.04 2.03 1.89 2dc5B1 PRO 9 HG3 0.00 -0.01 -0.07 -0.04 2.03 1.91 2dc5B1 PRO 9 HD2 0.02 -0.01 -0.02 -0.04 3.68 3.62 2dc5B1 PRO 9 HD3 0.01 -0.03 -0.02 -0.04 3.65 3.57 2dc5B1 THR 11 HA 0.11 0.02 0.25 -0.75 4.39 4.01 2dc5B1 THR 11 HB 0.18 -0.09 0.16 -0.04 4.32 4.53 2dc5B1 THR 11 HG23 0.12 -0.02 -0.30 -0.04 1.22 0.98 2dc5B1 LEU 12 H 0.09 0.53 0.37 -0.55 8.37 8.81 2dc5B1 LEU 12 HA -0.08 0.27 1.11 -0.75 4.35 4.90 2dc5B1 LEU 12 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.59 2dc5B1 LEU 12 HB3 0.06 -0.01 0.16 -0.04 1.64 1.81 2dc5B1 LEU 12 HG -0.08 -0.02 -0.35 -0.04 1.64 1.16 2dc5B1 LEU 12 HD13 -0.12 0.04 0.01 -0.04 0.93 0.82 2dc5B1 LEU 12 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2dc5B1 GLY 13 H -0.70 0.66 0.37 -0.55 8.43 8.21 2dc5B1 GLY 13 HA2 -0.37 0.23 1.14 -0.51 4.01 4.49 2dc5B1 GLY 13 HA3 -1.38 -0.02 0.36 -0.51 4.01 2.46 2dc5B1 TYR 14 H -0.20 0.78 0.44 -0.55 8.29 8.76 2dc5B1 TYR 14 HA -0.47 -0.06 0.49 -0.75 4.56 3.77 2dc5B1 TYR 14 HB2 -0.19 0.04 -0.13 -0.04 3.06 2.74 2dc5B1 TYR 14 HB3 -0.09 0.17 -0.03 -0.04 2.98 2.99 2dc5B1 TYR 14 HD2 -0.09 0.14 0.03 -0.04 7.15 7.19 2dc5B1 TYR 14 HE2 0.09 0.15 -0.29 -0.04 6.85 6.75 2dc5B1 TRP 15 H -1.76 0.05 0.13 -0.55 7.97 5.84 2dc5B1 TRP 15 HA -0.18 0.10 0.54 -0.75 4.62 4.32 2dc5B1 TRP 15 HB2 -0.74 -0.03 0.00 -0.04 3.23 2.43 2dc5B1 TRP 15 HB3 -0.24 0.07 0.01 -0.04 3.23 3.03 2dc5B1 TRP 15 HD1 -0.59 -0.02 0.01 -0.04 7.22 6.58 2dc5B1 TRP 15 HE1 -0.21 0.02 -0.00 -0.04 10.20 9.97 2dc5B1 TRP 15 HE3 -0.04 0.23 -0.21 -0.04 7.59 7.53 2dc5B1 TRP 15 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.36 2dc5B1 TRP 15 HZ3 0.08 0.03 -0.16 -0.04 7.13 7.04 2dc5B1 TRP 15 HH2 0.12 -0.05 0.00 -0.04 7.19 7.22 2dc5B1 ASP 16 H 0.25 0.45 0.13 -0.55 8.40 8.67 2dc5B1 ASP 16 HA 0.09 0.13 0.49 -0.75 4.63 4.58 2dc5B1 ASP 16 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 2dc5B1 ASP 16 HB3 0.08 0.05 -0.15 -0.04 2.70 2.64 2dc5B1 ILE 17 H 0.16 0.46 -0.62 -0.55 8.25 7.69 2dc5B1 ILE 17 HA 0.02 0.26 0.57 -0.75 4.18 4.28 2dc5B1 ILE 17 HB -0.00 0.20 -0.13 -0.04 1.89 1.92 2dc5B1 ILE 17 HG12 0.10 -0.17 -0.32 -0.04 1.49 1.07 2dc5B1 ILE 17 HG13 0.29 -0.03 -0.72 -0.04 1.21 0.70 2dc5B1 ILE 17 HG23 -0.02 -0.01 -0.35 -0.04 0.93 0.51 2dc5B1 ILE 17 HD13 0.07 0.00 -0.30 -0.04 0.88 0.61 2dc5B1 ARG 18 H -0.03 0.55 -0.11 -0.55 8.46 8.32 2dc5B1 ARG 18 HA 0.06 0.08 0.41 -0.75 4.34 4.13 2dc5B1 ARG 18 HB2 -0.20 0.08 -0.20 -0.04 1.90 1.54 2dc5B1 ARG 18 HB3 -0.17 0.14 0.06 -0.04 1.80 1.79 2dc5B1 ARG 18 HG2 -0.18 -0.00 -0.25 -0.04 1.67 1.19 2dc5B1 ARG 18 HG3 -0.42 -0.12 -0.01 -0.04 1.67 1.08 2dc5B1 ARG 18 HD2 -0.58 0.09 0.07 -0.04 3.22 2.76 2dc5B1 ARG 18 HD3 -0.30 0.04 0.01 -0.04 3.22 2.92 2dc5B1 GLY 19 H -0.04 0.37 0.10 -0.55 8.43 8.32 2dc5B1 GLY 19 HA2 0.02 0.12 0.34 -0.51 4.01 3.98 2dc5B1 GLY 19 HA3 0.38 -0.09 0.28 -0.51 4.01 4.07 2dc5B1 LEU 20 H 0.15 0.11 0.19 -0.55 8.37 8.27 2dc5B1 LEU 20 HA -0.02 0.18 0.78 -0.75 4.35 4.54 2dc5B1 LEU 20 HB2 -0.18 0.03 0.12 -0.04 1.64 1.57 2dc5B1 LEU 20 HB3 -0.03 -0.06 0.24 -0.04 1.64 1.75 2dc5B1 LEU 20 HG 0.30 -0.04 0.08 -0.04 1.64 1.93 2dc5B1 LEU 20 HD13 0.18 0.02 0.11 -0.04 0.93 1.19 2dc5B1 LEU 20 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 2dc5B1 ALA 21 H -0.41 0.56 0.01 -0.55 8.40 8.01 2dc5B1 ALA 21 HA -0.23 0.09 0.94 -0.75 4.34 4.40 2dc5B1 ALA 21 HB3 -0.45 0.05 0.08 -0.04 1.41 1.05 2dc5B1 HIS 22 H 0.08 0.27 -0.22 -0.55 8.41 8.00 2dc5B1 HIS 22 HA 0.11 0.14 0.36 -0.75 4.63 4.49 2dc5B1 HIS 22 HB2 0.03 0.16 0.01 -0.04 3.26 3.42 2dc5B1 HIS 22 HB3 0.07 -0.07 0.02 -0.04 3.20 3.18 2dc5B1 HIS 22 HD2 0.16 -0.05 -0.08 -0.04 6.97 6.97 2dc5B1 HIS 22 HE1 0.20 -0.03 -0.19 -0.04 7.75 7.69 2dc5B1 ALA 23 H 0.12 0.16 -0.14 -0.55 8.40 8.00 2dc5B1 ALA 23 HA 0.22 0.12 0.35 -0.75 4.34 4.28 2dc5B1 ALA 23 HB3 0.11 0.01 -0.14 -0.04 1.41 1.35 2dc5B1 ILE 24 H 0.01 0.12 -0.39 -0.55 8.25 7.44 2dc5B1 ILE 24 HA 0.01 0.02 0.36 -0.75 4.18 3.82 2dc5B1 ILE 24 HB -0.07 0.15 0.07 -0.04 1.89 2.01 2dc5B1 ILE 24 HG12 -0.05 -0.02 -0.06 -0.04 1.49 1.32 2dc5B1 ILE 24 HG13 -0.05 -0.08 0.00 -0.04 1.21 1.04 2dc5B1 ILE 24 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.62 2dc5B1 ILE 24 HD13 -0.10 -0.00 -0.01 -0.04 0.88 0.73 2dc5B1 ARG 25 H 0.01 0.60 -0.08 -0.55 8.46 8.44 2dc5B1 ARG 25 HA -0.15 0.03 0.38 -0.75 4.34 3.83 2dc5B1 ARG 25 HB2 0.14 0.09 0.14 -0.04 1.90 2.23 2dc5B1 ARG 25 HB3 0.18 0.01 -0.03 -0.04 1.80 1.91 2dc5B1 ARG 25 HG2 0.11 -0.04 -0.02 -0.04 1.67 1.68 2dc5B1 ARG 25 HG3 0.04 0.03 0.05 -0.04 1.67 1.74 2dc5B1 ARG 25 HD2 0.21 0.01 -0.10 -0.04 3.22 3.30 2dc5B1 ARG 25 HD3 0.26 0.04 -0.04 -0.04 3.22 3.44 2dc5B1 LEU 26 H 0.08 0.54 -0.18 -0.55 8.37 8.26 2dc5B1 LEU 26 HA -0.04 0.07 0.40 -0.75 4.35 4.03 2dc5B1 LEU 26 HB2 0.44 0.04 0.11 -0.04 1.64 2.19 2dc5B1 LEU 26 HB3 0.49 -0.06 -0.00 -0.04 1.64 2.03 2dc5B1 LEU 26 HG 0.01 0.09 0.05 -0.04 1.64 1.75 2dc5B1 LEU 26 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 2dc5B1 LEU 26 HD23 0.33 -0.00 -0.03 -0.04 0.89 1.15 2dc5B1 PHE 27 H 0.14 0.52 -0.25 -0.55 8.34 8.20 2dc5B1 PHE 27 HA -0.70 -0.02 0.44 -0.75 4.62 3.58 2dc5B1 PHE 27 HB2 -0.46 0.10 0.12 -0.04 3.15 2.86 2dc5B1 PHE 27 HB3 -0.27 0.07 0.06 -0.04 3.06 2.88 2dc5B1 PHE 27 HD2 -1.32 0.01 -0.06 -0.04 7.28 5.87 2dc5B1 PHE 27 HE2 -0.18 -0.03 -0.26 -0.04 7.38 6.87 2dc5B1 PHE 27 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.15 2dc5B1 LEU 28 H -0.16 0.63 -0.16 -0.55 8.37 8.13 2dc5B1 LEU 28 HA -0.31 -0.01 0.36 -0.75 4.35 3.63 2dc5B1 LEU 28 HB2 -0.58 0.17 0.11 -0.04 1.64 1.30 2dc5B1 LEU 28 HB3 -0.89 -0.01 -0.09 -0.04 1.64 0.60 2dc5B1 LEU 28 HG -0.25 0.03 -0.03 -0.04 1.64 1.35 2dc5B1 LEU 28 HD13 -0.70 -0.02 -0.16 -0.04 0.93 0.02 2dc5B1 LEU 28 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.49 2dc5B1 GLU 29 H -0.22 0.41 -0.34 -0.55 8.60 7.90 2dc5B1 GLU 29 HA -0.08 0.07 0.44 -0.75 4.29 3.96 2dc5B1 GLU 29 HB2 -0.27 0.10 0.11 -0.04 2.09 1.99 2dc5B1 GLU 29 HB3 -0.20 0.00 -0.06 -0.04 1.99 1.69 2dc5B1 GLU 29 HG2 -0.47 0.14 0.02 -0.04 2.34 1.98 2dc5B1 GLU 29 HG3 -1.81 -0.02 -0.03 -0.04 2.34 0.43 2dc5B1 TYR 30 H 0.00 0.55 -0.08 -0.55 8.29 8.21 2dc5B1 TYR 30 HA -0.13 -0.06 0.35 -0.75 4.56 3.97 2dc5B1 TYR 30 HB2 0.16 0.03 0.08 -0.04 3.06 3.29 2dc5B1 TYR 30 HB3 -0.24 0.06 0.10 -0.04 2.98 2.85 2dc5B1 TYR 30 HD2 -0.20 -0.01 -0.10 -0.04 7.15 6.80 2dc5B1 TYR 30 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.64 2dc5B1 THR 31 H -0.41 0.52 -0.33 -0.55 8.28 7.51 2dc5B1 THR 31 HA -0.64 0.07 0.49 -0.75 4.39 3.55 2dc5B1 THR 31 HB -1.32 -0.03 0.06 -0.04 4.32 2.99 2dc5B1 THR 31 HG23 -1.10 -0.01 -0.07 -0.04 1.22 0.00 2dc5B1 ASP 32 H -0.25 0.39 -0.71 -0.55 8.40 7.28 2dc5B1 ASP 32 HA -0.11 0.07 0.29 -0.75 4.63 4.13 2dc5B1 ASP 32 HB2 -0.18 -0.02 -0.10 -0.04 2.71 2.37 2dc5B1 ASP 32 HB3 -0.14 0.10 0.02 -0.04 2.70 2.64 2dc5B1 SER 33 H -0.11 0.54 -0.10 -0.55 8.46 8.24 2dc5B1 SER 33 HA 0.01 0.07 0.49 -0.75 4.49 4.30 2dc5B1 SER 33 HB2 -0.06 0.01 0.01 -0.04 3.95 3.87 2dc5B1 SER 33 HB3 0.04 -0.00 -0.10 -0.04 3.93 3.82 2dc5B1 SER 34 H 0.06 0.13 0.15 -0.55 8.46 8.26 2dc5B1 SER 34 HA 0.03 0.12 0.69 -0.75 4.49 4.58 2dc5B1 SER 34 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2dc5B1 SER 34 HB3 0.04 -0.04 0.21 -0.04 3.93 4.11 2dc5B1 TYR 35 H -0.09 0.33 0.18 -0.55 8.29 8.16 2dc5B1 TYR 35 HA 0.01 0.02 0.65 -0.75 4.56 4.48 2dc5B1 TYR 35 HB2 0.01 0.07 0.09 -0.04 3.06 3.18 2dc5B1 TYR 35 HB3 0.00 0.02 -0.43 -0.04 2.98 2.53 2dc5B1 TYR 35 HD2 -0.02 0.13 -0.33 -0.04 7.15 6.89 2dc5B1 TYR 35 HE2 -0.03 0.01 -0.19 -0.04 6.85 6.60 2dc5B1 GLU 36 H 0.13 0.32 0.19 -0.55 8.60 8.70 2dc5B1 GLU 36 HA -0.16 0.16 0.73 -0.75 4.29 4.27 2dc5B1 GLU 36 HB2 0.01 0.02 -0.05 -0.04 2.09 2.04 2dc5B1 GLU 36 HB3 -0.02 0.02 0.09 -0.04 1.99 2.05 2dc5B1 GLU 36 HG2 -0.05 -0.05 -0.33 -0.04 2.34 1.86 2dc5B1 GLU 36 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.21 2dc5B1 GLU 37 H 0.00 0.18 0.17 -0.55 8.60 8.41 2dc5B1 GLU 37 HA 0.05 0.23 1.20 -0.75 4.29 5.02 2dc5B1 GLU 37 HB2 0.05 -0.04 -0.05 -0.04 2.09 2.00 2dc5B1 GLU 37 HB3 0.02 0.10 -0.02 -0.04 1.99 2.05 2dc5B1 GLU 37 HG2 0.20 0.03 -0.10 -0.04 2.34 2.43 2dc5B1 GLU 37 HG3 0.26 -0.10 -0.34 -0.04 2.34 2.12 2dc5B1 LYS 38 H -0.11 0.76 0.37 -0.55 8.42 8.88 2dc5B1 LYS 38 HA -0.19 0.11 0.75 -0.75 4.32 4.24 2dc5B1 LYS 38 HB2 -0.23 -0.06 0.20 -0.04 1.87 1.74 2dc5B1 LYS 38 HB3 -0.59 -0.03 0.01 -0.04 1.79 1.14 2dc5B1 LYS 38 HG2 0.00 -0.00 -0.32 -0.04 1.46 1.09 2dc5B1 LYS 38 HG3 0.12 -0.00 -0.10 -0.04 1.46 1.44 2dc5B1 LYS 38 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 2dc5B1 LYS 38 HD3 -0.09 0.07 0.05 -0.04 1.68 1.67 2dc5B1 LYS 38 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2dc5B1 LYS 38 HE3 0.02 0.03 -0.11 -0.04 2.99 2.89 2dc5B1 ARG 39 H -0.19 0.19 -0.03 -0.55 8.46 7.88 2dc5B1 ARG 39 HA -0.12 0.46 0.89 -0.75 4.34 4.81 2dc5B1 ARG 39 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 2dc5B1 ARG 39 HB3 0.02 0.01 -0.05 -0.04 1.80 1.73 2dc5B1 ARG 39 HG2 0.03 0.13 -0.17 -0.04 1.67 1.62 2dc5B1 ARG 39 HG3 -0.01 -0.12 -0.33 -0.04 1.67 1.17 2dc5B1 ARG 39 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 2dc5B1 ARG 39 HD3 0.06 0.04 -0.08 -0.04 3.22 3.19 2dc5B1 TYR 40 H -0.21 0.46 0.04 -0.55 8.29 8.03 2dc5B1 TYR 40 HA 0.06 0.04 0.41 -0.75 4.56 4.32 2dc5B1 TYR 40 HB2 -0.54 -0.04 -0.06 -0.04 3.06 2.37 2dc5B1 TYR 40 HB3 0.01 -0.03 -0.08 -0.04 2.98 2.84 2dc5B1 TYR 40 HD2 -0.30 -0.01 -0.26 -0.04 7.15 6.54 2dc5B1 TYR 40 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 2dc5B1 THR 41 H 0.30 0.13 0.11 -0.55 8.28 8.27 2dc5B1 THR 41 HA 0.23 0.24 0.79 -0.75 4.39 4.90 2dc5B1 THR 41 HB 0.15 -0.06 0.11 -0.04 4.32 4.48 2dc5B1 THR 41 HG23 0.08 0.03 0.03 -0.04 1.22 1.31 2dc5B1 GLY 43 HA2 0.05 -0.06 0.21 -0.51 4.01 3.70 2dc5B1 GLY 43 HA3 0.06 -0.19 0.30 -0.51 4.01 3.67 2dc5B1 ASP 44 H 0.02 0.04 0.14 -0.55 8.40 8.05 2dc5B1 ASP 44 HA 0.08 0.16 0.59 -0.75 4.63 4.71 2dc5B1 ASP 44 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2dc5B1 ASP 44 HB3 -0.01 0.02 0.19 -0.04 2.70 2.85 2dc5B1 ALA 45 H -0.05 0.15 0.18 -0.55 8.40 8.14 2dc5B1 ALA 45 HA -1.12 0.06 0.31 -0.75 4.34 2.83 2dc5B1 ALA 45 HB3 -0.26 0.04 0.11 -0.04 1.41 1.26 2dc5B1 PRO 46 HA -0.51 0.09 0.35 -0.51 4.44 3.86 2dc5B1 PRO 46 HB2 -0.11 0.03 -0.02 -0.04 2.28 2.14 2dc5B1 PRO 46 HB3 -0.12 0.05 0.09 -0.04 2.02 1.99 2dc5B1 PRO 46 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 2dc5B1 PRO 46 HG3 -0.10 0.04 -0.02 -0.04 2.03 1.91 2dc5B1 PRO 46 HD2 -0.10 0.02 0.31 -0.04 3.68 3.87 2dc5B1 PRO 46 HD3 -0.10 0.21 0.26 -0.04 3.65 3.97 2dc5B1 ASP 47 H -0.18 0.18 -0.08 -0.55 8.40 7.78 2dc5B1 ASP 47 HA -0.06 0.07 0.40 -0.75 4.63 4.29 2dc5B1 ASP 47 HB2 -0.05 0.05 0.08 -0.04 2.71 2.75 2dc5B1 ASP 47 HB3 -0.00 -0.05 -0.05 -0.04 2.70 2.56 2dc5B1 TYR 48 H -0.16 0.53 -0.20 -0.55 8.29 7.91 2dc5B1 TYR 48 HA -0.04 0.39 0.10 -0.75 4.56 4.25 2dc5B1 TYR 48 HB2 -0.02 0.19 -0.15 -0.04 3.06 3.04 2dc5B1 TYR 48 HB3 -0.06 -0.06 0.11 -0.04 2.98 2.93 2dc5B1 TYR 48 HD2 -0.04 0.17 -0.12 -0.04 7.15 7.12 2dc5B1 TYR 48 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.76 2dc5B1 ASP 49 H 0.07 -0.01 -0.11 -0.55 8.40 7.80 2dc5B1 ASP 49 HA 0.09 -0.01 0.35 -0.75 4.63 4.31 2dc5B1 ASP 49 HB2 0.05 -0.01 0.09 -0.04 2.71 2.81 2dc5B1 ASP 49 HB3 0.08 0.08 0.22 -0.04 2.70 3.03 2dc5B1 GLN 50 H 0.14 0.13 0.20 -0.55 8.47 8.39 2dc5B1 GLN 50 HA 0.38 0.30 0.81 -0.75 4.36 5.10 2dc5B1 GLN 50 HB2 0.24 0.01 0.10 -0.04 2.15 2.45 2dc5B1 GLN 50 HB3 0.54 -0.13 0.18 -0.04 2.02 2.56 2dc5B1 GLN 50 HG2 0.18 0.01 -0.11 -0.04 2.40 2.44 2dc5B1 GLN 50 HG3 0.12 0.37 -0.12 -0.04 2.39 2.72 2dc5B1 GLN 50 HE21 0.09 -0.04 -0.01 -0.04 6.97 6.98 2dc5B1 GLN 50 HE22 0.06 0.18 0.01 -0.04 7.69 7.90 2dc5B1 SER 51 H 0.14 0.16 -0.09 -0.55 8.46 8.12 2dc5B1 SER 51 HA 0.07 0.03 0.34 -0.75 4.49 4.18 2dc5B1 SER 51 HB2 0.06 0.05 0.01 -0.04 3.95 4.03 2dc5B1 SER 51 HB3 0.07 0.02 0.09 -0.04 3.93 4.07 2dc5B1 GLN 52 H 0.20 0.20 -0.28 -0.55 8.47 8.05 2dc5B1 GLN 52 HA 0.18 0.07 0.33 -0.75 4.36 4.18 2dc5B1 GLN 52 HB2 0.35 0.08 0.06 -0.04 2.15 2.60 2dc5B1 GLN 52 HB3 0.41 -0.00 -0.02 -0.04 2.02 2.36 2dc5B1 GLN 52 HG2 0.17 0.01 0.04 -0.04 2.40 2.57 2dc5B1 GLN 52 HG3 0.18 -0.02 0.05 -0.04 2.39 2.55 2dc5B1 GLN 52 HE21 0.13 -0.03 0.05 -0.04 6.97 7.08 2dc5B1 GLN 52 HE22 0.14 -0.01 0.02 -0.04 7.69 7.80 2dc5B1 TRP 53 H 0.26 0.25 -0.30 -0.55 7.97 7.63 2dc5B1 TRP 53 HA -0.82 0.12 0.53 -0.75 4.62 3.70 2dc5B1 TRP 53 HB2 -1.03 -0.03 -0.02 -0.04 3.23 2.12 2dc5B1 TRP 53 HB3 -0.19 0.13 0.13 -0.04 3.23 3.27 2dc5B1 TRP 53 HD1 -0.04 0.03 -0.06 -0.04 7.22 7.11 2dc5B1 TRP 53 HE1 -0.15 0.03 -0.14 -0.04 10.20 9.90 2dc5B1 TRP 53 HE3 -1.07 0.04 -0.01 -0.04 7.59 6.50 2dc5B1 TRP 53 HZ2 -0.17 -0.02 -0.28 -0.04 7.44 6.92 2dc5B1 TRP 53 HZ3 -0.05 0.05 -0.15 -0.04 7.13 6.94 2dc5B1 TRP 53 HH2 -0.14 0.05 -0.06 -0.04 7.19 7.00 2dc5B1 LEU 54 H -0.01 0.66 0.11 -0.55 8.37 8.57 2dc5B1 LEU 54 HA -0.67 0.01 0.36 -0.75 4.35 3.30 2dc5B1 LEU 54 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2dc5B1 LEU 54 HB3 -0.07 0.00 0.01 -0.04 1.64 1.54 2dc5B1 LEU 54 HG 0.07 0.16 -0.02 -0.04 1.64 1.81 2dc5B1 LEU 54 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 2dc5B1 LEU 54 HD23 -0.16 -0.00 -0.02 -0.04 0.89 0.66 2dc5B1 ASN 55 H -0.07 0.58 -0.38 -0.55 8.53 8.12 2dc5B1 ASN 55 HA -0.05 0.08 0.54 -0.75 4.76 4.57 2dc5B1 ASN 55 HB2 0.02 0.13 0.02 -0.04 2.88 3.01 2dc5B1 ASN 55 HB3 0.01 -0.04 0.14 -0.04 2.79 2.85 2dc5B1 ASN 55 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2dc5B1 ASN 55 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 2dc5B1 GLU 56 H -0.33 0.19 -0.46 -0.55 8.60 7.45 2dc5B1 GLU 56 HA -0.08 0.14 0.72 -0.75 4.29 4.31 2dc5B1 GLU 56 HB2 0.08 0.04 -0.21 -0.04 2.09 1.96 2dc5B1 GLU 56 HB3 0.07 0.09 -0.01 -0.04 1.99 2.09 2dc5B1 GLU 56 HG2 0.10 -0.04 -0.12 -0.04 2.34 2.23 2dc5B1 GLU 56 HG3 0.04 0.00 0.03 -0.04 2.34 2.36 2dc5B1 LYS 57 H -0.86 0.26 0.11 -0.55 8.42 7.37 2dc5B1 LYS 57 HA -1.58 0.04 0.30 -0.75 4.32 2.33 2dc5B1 LYS 57 HB2 -2.63 0.04 -0.07 -0.04 1.87 -0.83 2dc5B1 LYS 57 HB3 -1.34 0.05 0.08 -0.04 1.79 0.54 2dc5B1 LYS 57 HG2 -1.68 0.02 -0.30 -0.04 1.46 -0.54 2dc5B1 LYS 57 HG3 -1.03 -0.06 -0.11 -0.04 1.46 0.23 2dc5B1 LYS 57 HD2 -0.91 -0.04 -0.13 -0.04 1.69 0.58 2dc5B1 LYS 57 HD3 -0.95 0.00 -0.07 -0.04 1.68 0.61 2dc5B1 LYS 57 HE2 -0.41 0.00 -0.10 -0.04 2.99 2.45 2dc5B1 LYS 57 HE3 -0.06 0.07 -0.23 -0.04 2.99 2.74 2dc5B1 PHE 58 H -0.33 0.15 -0.33 -0.55 8.34 7.28 2dc5B1 PHE 58 HA -0.17 0.20 0.83 -0.75 4.62 4.74 2dc5B1 PHE 58 HB2 -0.14 0.02 -0.01 -0.04 3.15 2.98 2dc5B1 PHE 58 HB3 -0.11 0.01 0.15 -0.04 3.06 3.06 2dc5B1 PHE 58 HD2 -0.15 0.06 -0.01 -0.04 7.28 7.14 2dc5B1 PHE 58 HE2 -0.11 0.02 -0.03 -0.04 7.38 7.22 2dc5B1 PHE 58 HZ -0.08 -0.00 -0.04 -0.04 7.32 7.16 2dc5B1 LYS 59 H -0.14 0.58 -0.32 -0.55 8.42 7.99 2dc5B1 LYS 59 HA -0.02 0.19 0.90 -0.75 4.32 4.64 2dc5B1 LYS 59 HB2 -0.04 0.09 0.07 -0.04 1.87 1.95 2dc5B1 LYS 59 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 2dc5B1 LYS 59 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.30 2dc5B1 LYS 59 HG3 -0.01 -0.16 -0.33 -0.04 1.46 0.92 2dc5B1 LYS 59 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2dc5B1 LYS 59 HD3 -0.02 0.17 0.03 -0.04 1.68 1.81 2dc5B1 LYS 59 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 2dc5B1 LYS 59 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 2dc5B1 LEU 60 H -0.10 0.11 -0.17 -0.55 8.37 7.66 2dc5B1 LEU 60 HA -0.06 0.26 0.90 -0.75 4.35 4.69 2dc5B1 LEU 60 HB2 -0.21 -0.02 -0.01 -0.04 1.64 1.36 2dc5B1 LEU 60 HB3 -0.24 0.01 0.06 -0.04 1.64 1.43 2dc5B1 LEU 60 HG -0.10 0.16 -0.19 -0.04 1.64 1.47 2dc5B1 LEU 60 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.47 2dc5B1 LEU 60 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.79 2dc5B1 GLY 61 H -0.05 0.10 -0.15 -0.55 8.43 7.78 2dc5B1 GLY 61 HA2 -0.03 0.03 0.22 -0.51 4.01 3.71 2dc5B1 GLY 61 HA3 -0.04 0.13 0.44 -0.51 4.01 4.03 2dc5B1 LEU 62 H -0.07 -0.03 -0.26 -0.55 8.37 7.47 2dc5B1 LEU 62 HA -0.02 0.12 0.41 -0.75 4.35 4.10 2dc5B1 LEU 62 HB2 -0.03 0.04 -0.06 -0.04 1.64 1.55 2dc5B1 LEU 62 HB3 0.04 -0.06 -0.23 -0.04 1.64 1.34 2dc5B1 LEU 62 HG -0.15 -0.05 -0.20 -0.04 1.64 1.20 2dc5B1 LEU 62 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 2dc5B1 LEU 62 HD23 -0.06 0.02 -0.24 -0.04 0.89 0.57 2dc5B1 ASP 63 H -0.01 0.13 0.09 -0.55 8.40 8.06 2dc5B1 ASP 63 HA -0.18 0.12 0.47 -0.75 4.63 4.29 2dc5B1 ASP 63 HB2 -0.03 -0.06 0.14 -0.04 2.71 2.72 2dc5B1 ASP 63 HB3 -0.49 -0.00 0.01 -0.04 2.70 2.18 2dc5B1 PHE 64 H 0.14 0.04 -0.15 -0.55 8.34 7.82 2dc5B1 PHE 64 HA 0.05 0.22 0.75 -0.75 4.62 4.89 2dc5B1 PHE 64 HB2 0.04 -0.08 0.11 -0.04 3.15 3.18 2dc5B1 PHE 64 HB3 0.05 0.05 0.04 -0.04 3.06 3.16 2dc5B1 PHE 64 HD2 0.03 -0.00 -0.02 -0.04 7.28 7.24 2dc5B1 PHE 64 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2dc5B1 PHE 64 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.25 2dc5B1 PRO 65 HA 0.11 -0.04 0.32 -0.51 4.44 4.32 2dc5B1 PRO 65 HB2 -0.15 -0.05 -0.00 -0.04 2.28 2.04 2dc5B1 PRO 65 HB3 -0.33 0.16 0.01 -0.04 2.02 1.82 2dc5B1 PRO 65 HG2 0.08 -0.01 -0.02 -0.04 2.03 2.04 2dc5B1 PRO 65 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.00 2dc5B1 PRO 65 HD2 0.11 0.06 0.02 -0.04 3.68 3.83 2dc5B1 PRO 65 HD3 0.01 0.35 -0.65 -0.04 3.65 3.32 2dc5B1 ASN 66 H 0.32 0.28 0.22 -0.55 8.53 8.81 2dc5B1 ASN 66 HA 0.29 0.04 0.48 -0.75 4.76 4.82 2dc5B1 ASN 66 HB2 0.17 0.25 -0.42 -0.04 2.88 2.84 2dc5B1 ASN 66 HB3 0.13 -0.09 -0.09 -0.04 2.79 2.70 2dc5B1 ASN 66 HD21 0.08 -0.02 0.04 -0.04 7.03 7.08 2dc5B1 ASN 66 HD22 0.09 -0.01 -0.02 -0.04 7.74 7.76 2dc5B1 LEU 67 H -0.00 0.24 0.18 -0.55 8.37 8.24 2dc5B1 LEU 67 HA -0.19 0.16 0.77 -0.75 4.35 4.34 2dc5B1 LEU 67 HB2 -0.45 -0.01 0.11 -0.04 1.64 1.25 2dc5B1 LEU 67 HB3 -0.44 -0.04 0.07 -0.04 1.64 1.19 2dc5B1 LEU 67 HG -1.98 -0.04 -0.31 -0.04 1.64 -0.72 2dc5B1 LEU 67 HD13 -2.45 -0.02 -0.11 -0.04 0.93 -1.69 2dc5B1 LEU 67 HD23 -1.21 0.03 -0.21 -0.04 0.89 -0.54 2dc5B1 PRO 68 HA -0.07 0.28 0.61 -0.51 4.44 4.74 2dc5B1 PRO 68 HB2 -0.14 0.11 0.04 -0.04 2.28 2.24 2dc5B1 PRO 68 HB3 -0.30 -0.01 0.13 -0.04 2.02 1.80 2dc5B1 PRO 68 HG2 -0.08 -0.07 -0.06 -0.04 2.03 1.78 2dc5B1 PRO 68 HG3 -0.22 0.07 0.00 -0.04 2.03 1.84 2dc5B1 PRO 68 HD2 -0.01 -0.02 0.35 -0.04 3.68 3.96 2dc5B1 PRO 68 HD3 -0.15 0.06 0.22 -0.04 3.65 3.74 2dc5B1 TYR 69 H -0.36 0.52 0.46 -0.55 8.29 8.35 2dc5B1 TYR 69 HA -0.00 0.25 0.94 -0.75 4.56 5.00 2dc5B1 TYR 69 HB2 0.04 0.03 0.10 -0.04 3.06 3.19 2dc5B1 TYR 69 HB3 0.03 0.13 0.03 -0.04 2.98 3.13 2dc5B1 TYR 69 HD2 -0.04 0.11 -0.25 -0.04 7.15 6.92 2dc5B1 TYR 69 HE2 0.13 0.02 -0.14 -0.04 6.85 6.83 2dc5B1 LEU 70 H 0.16 0.63 0.36 -0.55 8.37 8.97 2dc5B1 LEU 70 HA 0.10 0.39 1.10 -0.75 4.35 5.19 2dc5B1 LEU 70 HB2 0.02 -0.08 -0.08 -0.04 1.64 1.47 2dc5B1 LEU 70 HB3 0.01 -0.11 0.07 -0.04 1.64 1.57 2dc5B1 LEU 70 HG 0.07 0.12 -0.36 -0.04 1.64 1.43 2dc5B1 LEU 70 HD13 0.03 0.04 -0.09 -0.04 0.93 0.87 2dc5B1 LEU 70 HD23 0.13 -0.03 -0.12 -0.04 0.89 0.82 2dc5B1 ILE 71 H 0.16 0.85 0.34 -0.55 8.25 9.05 2dc5B1 ILE 71 HA 0.06 0.19 1.03 -0.75 4.18 4.72 2dc5B1 ILE 71 HB 0.13 0.08 0.23 -0.04 1.89 2.29 2dc5B1 ILE 71 HG12 0.35 -0.03 -0.14 -0.04 1.49 1.63 2dc5B1 ILE 71 HG13 0.11 -0.03 -0.02 -0.04 1.21 1.23 2dc5B1 ILE 71 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.82 2dc5B1 ILE 71 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 2dc5B1 ASP 72 H 0.04 0.73 0.05 -0.55 8.40 8.67 2dc5B1 ASP 72 HA 0.08 0.19 0.67 -0.75 4.63 4.82 2dc5B1 ASP 72 HB2 0.17 0.06 -0.16 -0.04 2.71 2.74 2dc5B1 ASP 72 HB3 0.15 -0.06 0.11 -0.04 2.70 2.85 2dc5B1 GLY 73 H 0.03 0.23 -0.04 -0.55 8.43 8.10 2dc5B1 GLY 73 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2dc5B1 GLY 73 HA3 -0.05 0.01 0.54 -0.51 4.01 4.00 2dc5B1 SER 74 H -0.17 0.12 0.20 -0.55 8.46 8.06 2dc5B1 SER 74 HA -0.06 0.12 0.42 -0.75 4.49 4.22 2dc5B1 SER 74 HB2 -0.07 0.00 0.13 -0.04 3.95 3.97 2dc5B1 SER 74 HB3 -0.09 -0.03 0.11 -0.04 3.93 3.88 2dc5B1 HIS 75 H -0.13 0.35 -0.45 -0.55 8.41 7.64 2dc5B1 HIS 75 HA -0.07 0.07 0.69 -0.75 4.63 4.57 2dc5B1 HIS 75 HB2 -0.16 0.15 0.15 -0.04 3.26 3.36 2dc5B1 HIS 75 HB3 -0.36 -0.02 -0.06 -0.04 3.20 2.73 2dc5B1 HIS 75 HD2 -0.03 0.05 -0.11 -0.04 6.97 6.84 2dc5B1 HIS 75 HE1 0.13 -0.01 -0.00 -0.04 7.75 7.82 2dc5B1 LYS 76 H 0.02 0.23 0.17 -0.55 8.42 8.28 2dc5B1 LYS 76 HA 0.01 0.23 0.88 -0.75 4.32 4.69 2dc5B1 LYS 76 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.95 2dc5B1 LYS 76 HB3 -0.02 -0.09 -0.15 -0.04 1.79 1.49 2dc5B1 LYS 76 HG2 -0.03 0.12 -0.07 -0.04 1.46 1.44 2dc5B1 LYS 76 HG3 -0.02 0.02 -0.09 -0.04 1.46 1.33 2dc5B1 LYS 76 HD2 -0.00 -0.17 -0.88 -0.04 1.69 0.59 2dc5B1 LYS 76 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.61 2dc5B1 LYS 76 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.80 2dc5B1 LYS 76 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2dc5B1 ILE 77 H 0.02 0.76 0.30 -0.55 8.25 8.77 2dc5B1 ILE 77 HA 0.00 0.14 1.08 -0.75 4.18 4.65 2dc5B1 ILE 77 HB -0.06 -0.03 0.03 -0.04 1.89 1.79 2dc5B1 ILE 77 HG12 -0.19 0.03 -0.31 -0.04 1.49 0.98 2dc5B1 ILE 77 HG13 -0.20 0.04 -0.45 -0.04 1.21 0.56 2dc5B1 ILE 77 HG23 -0.04 0.04 -0.18 -0.04 0.93 0.70 2dc5B1 ILE 77 HD13 -0.66 0.00 -0.12 -0.04 0.88 0.06 2dc5B1 THR 78 H 0.06 0.17 0.21 -0.55 8.28 8.17 2dc5B1 THR 78 HA 0.10 0.35 0.94 -0.75 4.39 5.01 2dc5B1 THR 78 HB 0.12 -0.02 0.09 -0.04 4.32 4.46 2dc5B1 THR 78 HG23 0.15 0.04 -0.18 -0.04 1.22 1.20 2dc5B1 GLN 79 H 0.05 0.28 0.04 -0.55 8.47 8.29 2dc5B1 GLN 79 HA 0.01 0.05 0.41 -0.75 4.36 4.07 2dc5B1 GLN 79 HB2 -0.00 0.33 0.43 -0.04 2.15 2.87 2dc5B1 GLN 79 HB3 -0.02 -0.13 0.10 -0.04 2.02 1.93 2dc5B1 GLN 79 HG2 0.00 -0.00 -0.24 -0.04 2.40 2.12 2dc5B1 GLN 79 HG3 -0.05 0.02 -0.03 -0.04 2.39 2.29 2dc5B1 GLN 79 HE21 -0.01 0.04 0.01 -0.04 6.97 6.96 2dc5B1 GLN 79 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.62 2dc5B1 SER 80 H -0.02 0.23 0.14 -0.55 8.46 8.27 2dc5B1 SER 80 HA -0.05 0.09 0.30 -0.75 4.49 4.07 2dc5B1 SER 80 HB2 -0.05 0.01 0.08 -0.04 3.95 3.94 2dc5B1 SER 80 HB3 -0.06 0.13 0.19 -0.04 3.93 4.15 2dc5B1 ASN 81 H -0.03 0.13 -0.15 -0.55 8.53 7.94 2dc5B1 ASN 81 HA -0.09 0.07 0.40 -0.75 4.76 4.38 2dc5B1 ASN 81 HB2 -0.02 0.00 0.03 -0.04 2.88 2.85 2dc5B1 ASN 81 HB3 -0.02 0.02 -0.05 -0.04 2.79 2.71 2dc5B1 ASN 81 HD21 0.02 0.16 -0.04 -0.04 7.03 7.13 2dc5B1 ASN 81 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2dc5B1 ALA 82 H -0.04 0.21 -0.26 -0.55 8.40 7.77 2dc5B1 ALA 82 HA -0.06 0.02 0.47 -0.75 4.34 4.02 2dc5B1 ALA 82 HB3 -0.02 0.10 0.12 -0.04 1.41 1.57 2dc5B1 ILE 83 H -0.05 0.50 -0.23 -0.55 8.25 7.92 2dc5B1 ILE 83 HA 0.02 0.06 0.33 -0.75 4.18 3.83 2dc5B1 ILE 83 HB -0.04 0.06 0.01 -0.04 1.89 1.88 2dc5B1 ILE 83 HG12 0.00 -0.00 -0.22 -0.04 1.49 1.22 2dc5B1 ILE 83 HG13 -0.01 0.13 -0.40 -0.04 1.21 0.89 2dc5B1 ILE 83 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.68 2dc5B1 ILE 83 HD13 -0.02 0.01 -0.44 -0.04 0.88 0.39 2dc5B1 LEU 84 H -0.15 0.57 -0.16 -0.55 8.37 8.10 2dc5B1 LEU 84 HA -0.14 0.05 0.36 -0.75 4.35 3.86 2dc5B1 LEU 84 HB2 -0.39 0.09 0.11 -0.04 1.64 1.41 2dc5B1 LEU 84 HB3 -0.67 -0.08 -0.05 -0.04 1.64 0.80 2dc5B1 LEU 84 HG -0.11 0.08 -0.02 -0.04 1.64 1.54 2dc5B1 LEU 84 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2dc5B1 LEU 84 HD23 -0.21 -0.01 -0.18 -0.04 0.89 0.45 2dc5B1 ARG 85 H -0.35 0.56 -0.22 -0.55 8.46 7.89 2dc5B1 ARG 85 HA -0.57 -0.04 0.43 -0.75 4.34 3.41 2dc5B1 ARG 85 HB2 -0.15 0.11 0.16 -0.04 1.90 1.98 2dc5B1 ARG 85 HB3 -0.09 -0.04 -0.01 -0.04 1.80 1.62 2dc5B1 ARG 85 HG2 -0.21 -0.08 0.02 -0.04 1.67 1.36 2dc5B1 ARG 85 HG3 -0.45 0.13 0.05 -0.04 1.67 1.36 2dc5B1 ARG 85 HD2 -0.04 0.00 -0.07 -0.04 3.22 3.07 2dc5B1 ARG 85 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2dc5B1 TYR 86 H 0.03 0.56 -0.27 -0.55 8.29 8.06 2dc5B1 TYR 86 HA -0.07 -0.00 0.41 -0.75 4.56 4.14 2dc5B1 TYR 86 HB2 -0.07 0.02 0.09 -0.04 3.06 3.05 2dc5B1 TYR 86 HB3 -0.05 0.17 0.16 -0.04 2.98 3.22 2dc5B1 TYR 86 HD2 -0.07 0.00 -0.06 -0.04 7.15 6.98 2dc5B1 TYR 86 HE2 -0.09 0.00 -0.06 -0.04 6.85 6.66 2dc5B1 LEU 87 H 0.08 0.54 -0.13 -0.55 8.37 8.30 2dc5B1 LEU 87 HA -0.14 0.06 0.39 -0.75 4.35 3.90 2dc5B1 LEU 87 HB2 0.31 0.05 0.07 -0.04 1.64 2.02 2dc5B1 LEU 87 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.62 2dc5B1 LEU 87 HG 0.17 0.12 0.02 -0.04 1.64 1.91 2dc5B1 LEU 87 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 2dc5B1 LEU 87 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2dc5B1 GLY 88 H 0.04 0.55 -0.29 -0.55 8.43 8.19 2dc5B1 GLY 88 HA2 0.42 0.01 0.30 -0.51 4.01 4.22 2dc5B1 GLY 88 HA3 0.19 0.03 0.20 -0.51 4.01 3.91 2dc5B1 ARG 89 H -0.03 0.71 -0.14 -0.55 8.46 8.45 2dc5B1 ARG 89 HA 0.02 -0.07 0.45 -0.75 4.34 3.98 2dc5B1 ARG 89 HB2 -0.09 0.17 0.16 -0.04 1.90 2.10 2dc5B1 ARG 89 HB3 -0.05 -0.03 0.02 -0.04 1.80 1.69 2dc5B1 ARG 89 HG2 0.02 -0.09 0.04 -0.04 1.67 1.60 2dc5B1 ARG 89 HG3 0.01 0.16 0.06 -0.04 1.67 1.86 2dc5B1 ARG 89 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 2dc5B1 ARG 89 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 2dc5B1 LYS 90 H -0.21 0.42 -0.29 -0.55 8.42 7.79 2dc5B1 LYS 90 HA -0.25 -0.00 0.39 -0.75 4.32 3.71 2dc5B1 LYS 90 HB2 -0.47 0.03 0.12 -0.04 1.87 1.51 2dc5B1 LYS 90 HB3 -0.41 0.17 0.09 -0.04 1.79 1.61 2dc5B1 LYS 90 HG2 -0.66 0.01 -0.01 -0.04 1.46 0.76 2dc5B1 LYS 90 HG3 -0.30 -0.06 0.07 -0.04 1.46 1.13 2dc5B1 LYS 90 HD2 -0.20 0.04 -0.02 -0.04 1.69 1.46 2dc5B1 LYS 90 HD3 -0.17 -0.03 -0.00 -0.04 1.68 1.44 2dc5B1 LYS 90 HE2 -0.51 0.04 -0.04 -0.04 2.99 2.44 2dc5B1 LYS 90 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.84 2dc5B1 HIS 91 H -0.02 0.25 -0.53 -0.55 8.41 7.57 2dc5B1 HIS 91 HA -0.05 0.20 0.89 -0.75 4.63 4.92 2dc5B1 HIS 91 HB2 -0.04 -0.02 -0.01 -0.04 3.26 3.16 2dc5B1 HIS 91 HB3 -0.06 -0.04 0.09 -0.04 3.20 3.15 2dc5B1 HIS 91 HD2 -0.21 0.18 -0.04 -0.04 6.97 6.85 2dc5B1 HIS 91 HE1 -0.12 0.03 -0.03 -0.04 7.75 7.59 2dc5B1 ASN 92 H 0.02 0.31 -0.12 -0.55 8.53 8.19 2dc5B1 ASN 92 HA 0.06 -0.03 0.35 -0.75 4.76 4.38 2dc5B1 ASN 92 HB2 0.02 0.03 -0.07 -0.04 2.88 2.82 2dc5B1 ASN 92 HB3 0.05 0.18 0.07 -0.04 2.79 3.04 2dc5B1 ASN 92 HD21 0.03 -0.09 0.02 -0.04 7.03 6.96 2dc5B1 ASN 92 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 2dc5B1 LEU 93 H 0.17 0.64 -0.03 -0.55 8.37 8.60 2dc5B1 LEU 93 HA 0.13 0.21 0.88 -0.75 4.35 4.82 2dc5B1 LEU 93 HB2 0.42 0.03 0.05 -0.04 1.64 2.09 2dc5B1 LEU 93 HB3 0.30 -0.21 0.15 -0.04 1.64 1.84 2dc5B1 LEU 93 HG 0.17 0.28 -0.49 -0.04 1.64 1.56 2dc5B1 LEU 93 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.94 2dc5B1 LEU 93 HD23 0.12 0.02 -0.03 -0.04 0.89 0.97 2dc5B1 CYS 94 H 0.13 0.27 -0.18 -0.55 8.50 8.16 2dc5B1 CYS 94 HA 0.21 0.06 0.84 -0.75 4.58 4.94 2dc5B1 CYS 94 HB2 0.13 0.11 -0.01 -0.04 2.97 3.16 2dc5B1 CYS 94 HB3 0.22 0.00 0.14 -0.04 2.97 3.29 2dc5B1 GLY 95 H 0.06 0.07 -0.27 -0.55 8.43 7.74 2dc5B1 GLY 95 HA2 0.03 -0.01 0.20 -0.51 4.01 3.72 2dc5B1 GLY 95 HA3 0.02 0.17 0.49 -0.51 4.01 4.18 2dc5B1 GLU 96 H 0.03 -0.02 0.10 -0.55 8.60 8.16 2dc5B1 GLU 96 HA 0.03 0.30 0.99 -0.75 4.29 4.86 2dc5B1 GLU 96 HB2 0.03 -0.12 0.15 -0.04 2.09 2.12 2dc5B1 GLU 96 HB3 0.03 0.03 0.00 -0.04 1.99 2.01 2dc5B1 GLU 96 HG2 0.04 0.10 -0.08 -0.04 2.34 2.35 2dc5B1 GLU 96 HG3 0.04 -0.07 -0.19 -0.04 2.34 2.07 2dc5B1 THR 97 H 0.03 0.01 0.17 -0.55 8.28 7.94 2dc5B1 THR 97 HA 0.02 0.20 0.51 -0.75 4.39 4.37 2dc5B1 THR 97 HB 0.02 -0.01 0.19 -0.04 4.32 4.48 2dc5B1 THR 97 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 2dc5B1 GLU 98 H 0.02 0.19 0.19 -0.55 8.60 8.46 2dc5B1 GLU 98 HA 0.03 0.16 0.40 -0.75 4.29 4.12 2dc5B1 GLU 98 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 2dc5B1 GLU 98 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2dc5B1 GLU 98 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2dc5B1 GLU 98 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 2dc5B1 GLU 99 H 0.02 0.05 -0.12 -0.55 8.60 8.01 2dc5B1 GLU 99 HA 0.03 0.12 0.38 -0.75 4.29 4.06 2dc5B1 GLU 99 HB2 0.02 -0.09 0.09 -0.04 2.09 2.07 2dc5B1 GLU 99 HB3 0.02 0.12 0.01 -0.04 1.99 2.10 2dc5B1 GLU 99 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2dc5B1 GLU 99 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 2dc5B1 GLU 100 H 0.03 -0.02 -0.29 -0.55 8.60 7.77 2dc5B1 GLU 100 HA 0.03 0.25 0.52 -0.75 4.29 4.34 2dc5B1 GLU 100 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 2dc5B1 GLU 100 HB3 0.03 -0.01 0.04 -0.04 1.99 2.00 2dc5B1 GLU 100 HG2 0.03 0.39 0.08 -0.04 2.34 2.80 2dc5B1 GLU 100 HG3 0.02 -0.09 0.10 -0.04 2.34 2.33 2dc5B1 ARG 101 H 0.03 0.55 -0.18 -0.55 8.46 8.31 2dc5B1 ARG 101 HA 0.02 0.17 0.47 -0.75 4.34 4.24 2dc5B1 ARG 101 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 2dc5B1 ARG 101 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.77 2dc5B1 ARG 101 HG2 0.04 0.16 -0.18 -0.04 1.67 1.65 2dc5B1 ARG 101 HG3 0.03 -0.06 -0.41 -0.04 1.67 1.20 2dc5B1 ARG 101 HD2 0.03 -0.09 -0.18 -0.04 3.22 2.94 2dc5B1 ARG 101 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.09 2dc5B1 ILE 102 H 0.04 0.53 -0.22 -0.55 8.25 8.05 2dc5B1 ILE 102 HA 0.04 0.01 0.43 -0.75 4.18 3.91 2dc5B1 ILE 102 HB 0.05 0.13 0.16 -0.04 1.89 2.19 2dc5B1 ILE 102 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2dc5B1 ILE 102 HG13 0.03 0.11 0.08 -0.04 1.21 1.39 2dc5B1 ILE 102 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2dc5B1 ILE 102 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.76 2dc5B1 ARG 103 H 0.08 0.43 -0.14 -0.55 8.46 8.28 2dc5B1 ARG 103 HA 0.31 0.01 0.41 -0.75 4.34 4.32 2dc5B1 ARG 103 HB2 0.08 0.05 0.23 -0.04 1.90 2.22 2dc5B1 ARG 103 HB3 0.19 0.06 0.03 -0.04 1.80 2.04 2dc5B1 ARG 103 HG2 0.18 -0.05 0.06 -0.04 1.67 1.83 2dc5B1 ARG 103 HG3 0.08 0.20 0.16 -0.04 1.67 2.08 2dc5B1 ARG 103 HD2 -0.04 -0.10 -0.02 -0.04 3.22 3.01 2dc5B1 ARG 103 HD3 -0.02 0.10 0.05 -0.04 3.22 3.30 2dc5B1 VAL 104 H 0.03 0.59 -0.13 -0.55 8.24 8.18 2dc5B1 VAL 104 HA -0.07 -0.07 0.36 -0.75 4.13 3.59 2dc5B1 VAL 104 HB -0.05 0.21 0.19 -0.04 2.12 2.43 2dc5B1 VAL 104 HG13 -0.44 -0.03 -0.11 -0.04 0.97 0.35 2dc5B1 VAL 104 HG23 -0.13 0.00 -0.14 -0.04 0.95 0.64 2dc5B1 ASP 105 H 0.02 0.65 -0.10 -0.55 8.40 8.43 2dc5B1 ASP 105 HA 0.05 -0.02 0.37 -0.75 4.63 4.27 2dc5B1 ASP 105 HB2 0.03 0.07 0.17 -0.04 2.71 2.94 2dc5B1 ASP 105 HB3 0.03 -0.05 0.02 -0.04 2.70 2.65 2dc5B1 ILE 106 H 0.02 0.71 -0.03 -0.55 8.25 8.41 2dc5B1 ILE 106 HA -0.03 0.02 0.44 -0.75 4.18 3.84 2dc5B1 ILE 106 HB -0.03 0.07 0.16 -0.04 1.89 2.06 2dc5B1 ILE 106 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 2dc5B1 ILE 106 HG13 0.02 0.16 0.11 -0.04 1.21 1.46 2dc5B1 ILE 106 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 2dc5B1 ILE 106 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2dc5B1 LEU 107 H -0.01 0.62 -0.10 -0.55 8.37 8.33 2dc5B1 LEU 107 HA -0.14 0.01 0.39 -0.75 4.35 3.86 2dc5B1 LEU 107 HB2 0.08 0.07 0.09 -0.04 1.64 1.84 2dc5B1 LEU 107 HB3 -0.01 0.03 0.08 -0.04 1.64 1.71 2dc5B1 LEU 107 HG -0.23 -0.04 -0.14 -0.04 1.64 1.19 2dc5B1 LEU 107 HD13 -0.19 -0.00 0.01 -0.04 0.93 0.70 2dc5B1 LEU 107 HD23 -0.37 -0.02 -0.09 -0.04 0.89 0.37 2dc5B1 GLU 108 H -0.02 0.63 -0.15 -0.55 8.60 8.51 2dc5B1 GLU 108 HA 0.01 -0.07 0.39 -0.75 4.29 3.87 2dc5B1 GLU 108 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 2dc5B1 GLU 108 HB3 0.05 0.15 0.17 -0.04 1.99 2.32 2dc5B1 GLU 108 HG2 0.07 0.03 -0.20 -0.04 2.34 2.19 2dc5B1 GLU 108 HG3 0.20 -0.09 0.01 -0.04 2.34 2.42 2dc5B1 ASN 109 H -0.01 0.44 -0.21 -0.55 8.53 8.21 2dc5B1 ASN 109 HA 0.00 0.04 0.50 -0.75 4.76 4.54 2dc5B1 ASN 109 HB2 -0.02 0.13 0.18 -0.04 2.88 3.13 2dc5B1 ASN 109 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 2dc5B1 ASN 109 HD21 0.02 -0.12 0.01 -0.04 7.03 6.90 2dc5B1 ASN 109 HD22 0.01 0.49 0.13 -0.04 7.74 8.33 2dc5B1 GLN 110 H -0.04 0.45 -0.05 -0.55 8.47 8.28 2dc5B1 GLN 110 HA -0.03 0.01 0.45 -0.75 4.36 4.03 2dc5B1 GLN 110 HB2 -0.10 0.07 0.09 -0.04 2.15 2.17 2dc5B1 GLN 110 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2dc5B1 GLN 110 HG2 -0.16 -0.05 -0.06 -0.04 2.40 2.09 2dc5B1 GLN 110 HG3 -0.05 -0.01 -0.11 -0.04 2.39 2.19 2dc5B1 GLN 110 HE21 -0.11 -0.02 -0.00 -0.04 6.97 6.79 2dc5B1 GLN 110 HE22 -0.16 0.00 -0.02 -0.04 7.69 7.48 2dc5B1 LEU 111 H -0.02 0.67 -0.17 -0.55 8.37 8.31 2dc5B1 LEU 111 HA 0.05 -0.01 0.26 -0.75 4.35 3.89 2dc5B1 LEU 111 HB2 -0.05 0.17 0.13 -0.04 1.64 1.85 2dc5B1 LEU 111 HB3 -0.07 -0.09 0.07 -0.04 1.64 1.50 2dc5B1 LEU 111 HG -0.17 0.08 0.02 -0.04 1.64 1.53 2dc5B1 LEU 111 HD13 -0.24 -0.05 -0.18 -0.04 0.93 0.41 2dc5B1 LEU 111 HD23 -0.48 -0.01 -0.04 -0.04 0.89 0.32 2dc5B1 ASP 113 HA 0.01 -0.11 0.34 -0.75 4.63 4.11 2dc5B1 ASP 113 HB2 -0.00 0.15 0.14 -0.04 2.71 2.95 2dc5B1 ASP 113 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.59 2dc5B1 ASN 114 H 0.04 0.50 -0.80 -0.55 8.53 7.73 2dc5B1 ASN 114 HA 0.07 -0.02 0.41 -0.75 4.76 4.46 2dc5B1 ASN 114 HB2 0.13 0.02 0.06 -0.04 2.88 3.05 2dc5B1 ASN 114 HB3 0.09 0.10 0.15 -0.04 2.79 3.08 2dc5B1 ASN 114 HD21 0.19 -0.01 -0.06 -0.04 7.03 7.12 2dc5B1 ASN 114 HD22 0.30 -0.01 -0.05 -0.04 7.74 7.94 2dc5B1 ARG 115 H 0.04 0.67 0.28 -0.55 8.46 8.90 2dc5B1 ARG 115 HA 0.05 -0.00 0.28 -0.75 4.34 3.91 2dc5B1 ARG 115 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 2dc5B1 ARG 115 HB3 0.04 0.04 0.04 -0.04 1.80 1.89 2dc5B1 ARG 115 HG2 0.11 -0.05 0.09 -0.04 1.67 1.77 2dc5B1 ARG 115 HG3 0.07 0.01 0.06 -0.04 1.67 1.77 2dc5B1 ARG 115 HD2 0.05 -0.01 0.02 -0.04 3.22 3.25 2dc5B1 ARG 115 HD3 0.07 -0.04 0.03 -0.04 3.22 3.24 2dc5B1 VAL 117 HA 0.01 -0.12 0.35 -0.75 4.13 3.62 2dc5B1 VAL 117 HB 0.12 0.15 0.15 -0.04 2.12 2.50 2dc5B1 VAL 117 HG13 0.16 -0.03 -0.11 -0.04 0.97 0.95 2dc5B1 VAL 117 HG23 0.04 0.07 0.10 -0.04 0.95 1.11 2dc5B1 LEU 118 H -0.04 0.63 -0.39 -0.55 8.37 8.02 2dc5B1 LEU 118 HA -0.68 -0.02 0.46 -0.75 4.35 3.36 2dc5B1 LEU 118 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 2dc5B1 LEU 118 HB3 -0.10 0.09 0.12 -0.04 1.64 1.71 2dc5B1 LEU 118 HG -0.24 -0.03 -0.13 -0.04 1.64 1.20 2dc5B1 LEU 118 HD13 -1.62 -0.02 0.05 -0.04 0.93 -0.70 2dc5B1 LEU 118 HD23 -0.21 0.00 -0.06 -0.04 0.89 0.59 2dc5B1 ALA 119 H -0.02 0.70 0.32 -0.55 8.40 8.86 2dc5B1 ALA 119 HA -0.41 0.04 0.44 -0.75 4.34 3.65 2dc5B1 ALA 119 HB3 0.15 0.00 0.06 -0.04 1.41 1.58 2dc5B1 ARG 120 H -0.03 0.22 -0.23 -0.55 8.46 7.87 2dc5B1 ARG 120 HA 0.03 0.01 0.32 -0.75 4.34 3.95 2dc5B1 ARG 120 HB2 -0.02 0.19 0.08 -0.04 1.90 2.12 2dc5B1 ARG 120 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 2dc5B1 ARG 120 HG2 0.01 0.02 -0.01 -0.04 1.67 1.64 2dc5B1 ARG 120 HG3 0.00 0.02 0.02 -0.04 1.67 1.68 2dc5B1 ARG 120 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2dc5B1 ARG 120 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2dc5B1 LEU 121 H -0.13 0.42 -0.32 -0.55 8.37 7.80 2dc5B1 LEU 121 HA 0.01 -0.02 0.46 -0.75 4.35 4.04 2dc5B1 LEU 121 HB2 -0.13 -0.00 0.09 -0.04 1.64 1.56 2dc5B1 LEU 121 HB3 -0.30 0.18 0.24 -0.04 1.64 1.72 2dc5B1 LEU 121 HG 0.26 0.01 -0.29 -0.04 1.64 1.58 2dc5B1 LEU 121 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.71 2dc5B1 LEU 121 HD23 -0.26 -0.01 0.00 -0.04 0.89 0.58 2dc5B1 CYS 122 H -0.26 0.68 0.10 -0.55 8.50 8.47 2dc5B1 CYS 122 HA -0.11 -0.03 0.48 -0.75 4.58 4.17 2dc5B1 CYS 122 HB2 -1.07 0.07 0.16 -0.04 2.97 2.08 2dc5B1 CYS 122 HB3 -0.36 0.17 0.18 -0.04 2.97 2.92 2dc5B1 TYR 123 H -0.12 0.42 -0.40 -0.55 8.29 7.63 2dc5B1 TYR 123 HA -0.15 0.07 0.81 -0.75 4.56 4.54 2dc5B1 TYR 123 HB2 -0.15 0.13 0.07 -0.04 3.06 3.07 2dc5B1 TYR 123 HB3 -0.10 -0.09 0.11 -0.04 2.98 2.86 2dc5B1 TYR 123 HD2 -0.20 0.08 0.01 -0.04 7.15 7.00 2dc5B1 TYR 123 HE2 -0.06 -0.00 0.02 -0.04 6.85 6.76 2dc5B1 ASN 124 H 0.06 0.46 -0.32 -0.55 8.53 8.18 2dc5B1 ASN 124 HA 0.06 0.06 0.75 -0.75 4.76 4.89 2dc5B1 ASN 124 HB2 0.05 0.34 0.18 -0.04 2.88 3.41 2dc5B1 ASN 124 HB3 0.10 0.04 0.09 -0.04 2.79 2.97 2dc5B1 ASN 124 HD21 0.03 -0.05 0.00 -0.04 7.03 6.96 2dc5B1 ASN 124 HD22 0.03 0.12 -0.00 -0.04 7.74 7.85 2dc5B1 ALA 125 H 0.06 0.17 0.19 -0.55 8.40 8.28 2dc5B1 ALA 125 HA 0.08 0.15 0.42 -0.75 4.34 4.24 2dc5B1 ALA 125 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2dc5B1 ASP 126 H 0.07 0.09 -0.26 -0.55 8.40 7.76 2dc5B1 ASP 126 HA 0.06 0.14 0.63 -0.75 4.63 4.72 2dc5B1 ASP 126 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 2dc5B1 ASP 126 HB3 0.02 -0.04 0.16 -0.04 2.70 2.80 2dc5B1 PHE 127 H 0.22 0.45 -0.71 -0.55 8.34 7.75 2dc5B1 PHE 127 HA 0.01 0.09 0.33 -0.75 4.62 4.29 2dc5B1 PHE 127 HB2 0.04 0.30 0.14 -0.04 3.15 3.59 2dc5B1 PHE 127 HB3 0.06 -0.08 0.10 -0.04 3.06 3.11 2dc5B1 PHE 127 HD2 0.05 0.06 -0.18 -0.04 7.28 7.17 2dc5B1 PHE 127 HE2 0.07 0.00 -0.06 -0.04 7.38 7.35 2dc5B1 PHE 127 HZ -0.45 0.04 -0.02 -0.04 7.32 6.85 2dc5B1 GLU 128 H 0.18 0.17 -0.11 -0.55 8.60 8.30 2dc5B1 GLU 128 HA -0.22 0.08 0.38 -0.75 4.29 3.78 2dc5B1 GLU 128 HB2 0.05 -0.04 0.08 -0.04 2.09 2.13 2dc5B1 GLU 128 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2dc5B1 GLU 128 HG2 0.22 0.02 0.09 -0.04 2.34 2.63 2dc5B1 GLU 128 HG3 0.11 0.01 0.05 -0.04 2.34 2.46 2dc5B1 LYS 129 H -0.02 0.13 -0.20 -0.55 8.42 7.77 2dc5B1 LYS 129 HA -0.04 0.07 0.53 -0.75 4.32 4.13 2dc5B1 LYS 129 HB2 -0.01 0.08 0.11 -0.04 1.87 2.00 2dc5B1 LYS 129 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 2dc5B1 LYS 129 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2dc5B1 LYS 129 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2dc5B1 LYS 129 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2dc5B1 LYS 129 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 2dc5B1 LYS 129 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2dc5B1 LYS 129 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dc5B1 LEU 130 H -0.10 0.45 -0.18 -0.55 8.37 7.99 2dc5B1 LEU 130 HA -0.05 0.08 0.76 -0.75 4.35 4.38 2dc5B1 LEU 130 HB2 -0.05 0.11 0.03 -0.04 1.64 1.69 2dc5B1 LEU 130 HB3 -0.03 -0.06 0.07 -0.04 1.64 1.58 2dc5B1 LEU 130 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 2dc5B1 LEU 130 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2dc5B1 LEU 130 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2dc5B1 LYS 131 H -0.30 0.46 -0.06 -0.55 8.42 7.96 2dc5B1 LYS 131 HA -0.16 -0.00 0.39 -0.75 4.32 3.80 2dc5B1 LYS 131 HB2 -0.90 0.06 0.08 -0.04 1.87 1.06 2dc5B1 LYS 131 HB3 -0.30 0.11 0.12 -0.04 1.79 1.68 2dc5B1 LYS 131 HG2 -0.08 -0.06 -0.21 -0.04 1.46 1.07 2dc5B1 LYS 131 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2dc5B1 LYS 131 HD2 -0.37 -0.00 -0.01 -0.04 1.69 1.27 2dc5B1 LYS 131 HD3 -0.21 -0.01 -0.00 -0.04 1.68 1.42 2dc5B1 LYS 131 HE2 -0.20 -0.04 -0.02 -0.04 2.99 2.68 2dc5B1 LYS 131 HE3 -0.74 0.04 0.00 -0.04 2.99 2.25 2dc5B1 PRO 132 HA -0.02 0.04 0.42 -0.51 4.44 4.37 2dc5B1 PRO 132 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 2dc5B1 PRO 132 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 2dc5B1 PRO 132 HG2 -0.05 0.05 0.06 -0.04 2.03 2.06 2dc5B1 PRO 132 HG3 -0.05 0.01 0.06 -0.04 2.03 2.00 2dc5B1 PRO 132 HD2 -0.08 0.25 -0.32 -0.04 3.68 3.48 2dc5B1 PRO 132 HD3 -0.13 0.23 0.08 -0.04 3.65 3.79 2dc5B1 GLY 133 H -0.02 0.31 -0.36 -0.55 8.43 7.82 2dc5B1 GLY 133 HA2 -0.01 0.00 0.40 -0.51 4.01 3.89 2dc5B1 GLY 133 HA3 0.00 0.08 0.30 -0.51 4.01 3.87 2dc5B1 TYR 134 H 0.11 0.37 -0.13 -0.55 8.29 8.09 2dc5B1 TYR 134 HA -0.04 0.06 0.51 -0.75 4.56 4.33 2dc5B1 TYR 134 HB2 -0.07 0.00 0.09 -0.04 3.06 3.04 2dc5B1 TYR 134 HB3 -0.02 0.12 0.15 -0.04 2.98 3.19 2dc5B1 TYR 134 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 2dc5B1 TYR 134 HE2 -0.14 0.03 -0.06 -0.04 6.85 6.65 2dc5B1 LEU 135 H 0.09 0.48 -0.05 -0.55 8.37 8.34 2dc5B1 LEU 135 HA -0.04 0.02 0.42 -0.75 4.35 3.99 2dc5B1 LEU 135 HB2 0.01 0.09 0.12 -0.04 1.64 1.81 2dc5B1 LEU 135 HB3 0.01 -0.04 0.05 -0.04 1.64 1.63 2dc5B1 LEU 135 HG 0.13 0.14 0.01 -0.04 1.64 1.88 2dc5B1 LEU 135 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2dc5B1 LEU 135 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 2dc5B1 GLU 136 H -0.04 0.36 -0.42 -0.55 8.60 7.96 2dc5B1 GLU 136 HA -0.04 0.00 0.42 -0.75 4.29 3.92 2dc5B1 GLU 136 HB2 -0.04 0.23 0.16 -0.04 2.09 2.39 2dc5B1 GLU 136 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.84 2dc5B1 GLU 136 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.26 2dc5B1 GLU 136 HG3 -0.02 0.13 0.03 -0.04 2.34 2.44 2dc5B1 GLN 137 H -0.16 0.36 -0.28 -0.55 8.47 7.84 2dc5B1 GLN 137 HA -0.10 0.06 0.70 -0.75 4.36 4.26 2dc5B1 GLN 137 HB2 -0.25 0.13 0.10 -0.04 2.15 2.09 2dc5B1 GLN 137 HB3 -0.15 -0.07 0.08 -0.04 2.02 1.85 2dc5B1 GLN 137 HG2 -0.07 -0.06 -0.02 -0.04 2.40 2.20 2dc5B1 GLN 137 HG3 -0.08 0.11 0.04 -0.04 2.39 2.42 2dc5B1 GLN 137 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 2dc5B1 GLN 137 HE22 -0.05 -0.04 0.00 -0.04 7.69 7.56 2dc5B1 LEU 138 H -0.25 0.27 -0.16 -0.55 8.37 7.68 2dc5B1 LEU 138 HA -0.25 -0.00 0.32 -0.75 4.35 3.66 2dc5B1 LEU 138 HB2 -0.32 0.02 0.08 -0.04 1.64 1.38 2dc5B1 LEU 138 HB3 -0.08 0.10 0.13 -0.04 1.64 1.75 2dc5B1 LEU 138 HG 0.03 0.01 -0.15 -0.04 1.64 1.49 2dc5B1 LEU 138 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 2dc5B1 LEU 138 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 2dc5B1 PRO 139 HA 0.11 0.08 0.46 -0.51 4.44 4.58 2dc5B1 PRO 139 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2dc5B1 PRO 139 HB3 0.07 -0.04 0.06 -0.04 2.02 2.07 2dc5B1 PRO 139 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 2dc5B1 PRO 139 HG3 0.02 -0.01 0.07 -0.04 2.03 2.06 2dc5B1 PRO 139 HD2 -0.06 0.19 -0.26 -0.04 3.68 3.51 2dc5B1 PRO 139 HD3 -0.05 0.24 0.13 -0.04 3.65 3.92 2dc5B1 GLY 140 H -0.06 0.21 -0.34 -0.55 8.43 7.70 2dc5B1 GLY 140 HA2 -0.05 -0.00 0.23 -0.51 4.01 3.68 2dc5B1 GLY 140 HA3 -0.08 0.02 0.20 -0.51 4.01 3.64 2dc5B1 ARG 143 HA -0.98 -0.11 0.33 -0.75 4.34 2.82 2dc5B1 ARG 143 HB2 0.11 0.07 -0.10 -0.04 1.90 1.94 2dc5B1 ARG 143 HB3 -0.08 0.09 -0.75 -0.04 1.80 1.02 2dc5B1 ARG 143 HG2 -0.03 -0.06 -0.32 -0.04 1.67 1.22 2dc5B1 ARG 143 HG3 0.12 -0.06 -0.04 -0.04 1.67 1.65 2dc5B1 ARG 143 HD2 0.05 -0.05 -0.07 -0.04 3.22 3.11 2dc5B1 ARG 143 HD3 0.12 0.01 -0.08 -0.04 3.22 3.22 2dc5B1 LEU 144 H -0.25 0.75 1.24 -0.55 8.37 9.56 2dc5B1 LEU 144 HA -0.11 -0.01 0.49 -0.75 4.35 3.98 2dc5B1 LEU 144 HB2 -0.39 0.07 0.14 -0.04 1.64 1.42 2dc5B1 LEU 144 HB3 -0.25 -0.07 0.04 -0.04 1.64 1.32 2dc5B1 LEU 144 HG -0.15 0.22 0.19 -0.04 1.64 1.85 2dc5B1 LEU 144 HD13 -0.18 -0.02 0.05 -0.04 0.93 0.75 2dc5B1 LEU 144 HD23 -0.09 -0.03 0.04 -0.04 0.89 0.76 2dc5B1 TYR 145 H -0.28 0.27 -0.21 -0.55 8.29 7.52 2dc5B1 TYR 145 HA 0.07 0.06 0.42 -0.75 4.56 4.35 2dc5B1 TYR 145 HB2 -0.10 0.05 0.01 -0.04 3.06 2.98 2dc5B1 TYR 145 HB3 0.05 -0.02 -0.06 -0.04 2.98 2.90 2dc5B1 TYR 145 HD2 -0.12 0.02 -0.06 -0.04 7.15 6.95 2dc5B1 TYR 145 HE2 -0.14 0.02 -0.10 -0.04 6.85 6.59 2dc5B1 SER 146 H -0.15 0.19 -0.26 -0.55 8.46 7.69 2dc5B1 SER 146 HA 0.02 0.00 0.36 -0.75 4.49 4.11 2dc5B1 SER 146 HB2 -0.32 -0.02 0.11 -0.04 3.95 3.69 2dc5B1 SER 146 HB3 -0.31 0.22 0.17 -0.04 3.93 3.96 2dc5B1 GLU 147 H -0.02 0.69 -0.08 -0.55 8.60 8.64 2dc5B1 GLU 147 HA 0.03 -0.01 0.40 -0.75 4.29 3.95 2dc5B1 GLU 147 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 2dc5B1 GLU 147 HB3 0.04 -0.07 0.01 -0.04 1.99 1.94 2dc5B1 GLU 147 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2dc5B1 GLU 147 HG3 -0.01 0.31 0.04 -0.04 2.34 2.64 2dc5B1 PHE 148 H 0.23 0.44 -0.28 -0.55 8.34 8.17 2dc5B1 PHE 148 HA 0.03 -0.02 0.39 -0.75 4.62 4.26 2dc5B1 PHE 148 HB2 0.06 0.08 0.14 -0.04 3.15 3.39 2dc5B1 PHE 148 HB3 0.21 0.07 0.15 -0.04 3.06 3.45 2dc5B1 PHE 148 HD2 0.18 -0.02 -0.01 -0.04 7.28 7.38 2dc5B1 PHE 148 HE2 0.06 -0.06 -0.02 -0.04 7.38 7.31 2dc5B1 PHE 148 HZ 0.04 -0.10 0.07 -0.04 7.32 7.29 2dc5B1 LEU 149 H 0.14 0.52 -0.13 -0.55 8.37 8.36 2dc5B1 LEU 149 HA -0.42 -0.02 0.31 -0.75 4.35 3.47 2dc5B1 LEU 149 HB2 -0.66 -0.07 0.00 -0.04 1.64 0.86 2dc5B1 LEU 149 HB3 -0.21 0.07 0.05 -0.04 1.64 1.51 2dc5B1 LEU 149 HG -0.35 0.15 -0.36 -0.04 1.64 1.04 2dc5B1 LEU 149 HD13 -1.10 -0.01 -0.39 -0.04 0.93 -0.62 2dc5B1 LEU 149 HD23 -0.41 -0.05 -0.18 -0.04 0.89 0.22 2dc5B1 GLY 150 H -0.06 0.48 -0.20 -0.55 8.43 8.12 2dc5B1 GLY 150 HA2 -0.04 0.00 0.29 -0.51 4.01 3.75 2dc5B1 GLY 150 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.78 2dc5B1 LYS 151 H -0.07 0.08 0.17 -0.55 8.42 8.04 2dc5B1 LYS 151 HA -0.08 0.16 0.64 -0.75 4.32 4.29 2dc5B1 LYS 151 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.80 2dc5B1 LYS 151 HB3 -0.06 -0.01 0.13 -0.04 1.79 1.81 2dc5B1 LYS 151 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.34 2dc5B1 LYS 151 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 2dc5B1 LYS 151 HD2 -0.04 0.10 -0.15 -0.04 1.69 1.57 2dc5B1 LYS 151 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2dc5B1 LYS 151 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2dc5B1 LYS 151 HE3 -0.04 0.03 0.02 -0.04 2.99 2.95 2dc5B1 ARG 152 H -0.15 0.45 -0.21 -0.55 8.46 7.99 2dc5B1 ARG 152 HA -0.11 -0.02 0.41 -0.75 4.34 3.86 2dc5B1 ARG 152 HB2 -0.23 0.15 0.02 -0.04 1.90 1.80 2dc5B1 ARG 152 HB3 -0.12 0.04 0.08 -0.04 1.80 1.77 2dc5B1 ARG 152 HG2 -0.09 -0.16 -0.01 -0.04 1.67 1.36 2dc5B1 ARG 152 HG3 -0.13 -0.04 0.08 -0.04 1.67 1.54 2dc5B1 ARG 152 HD2 -0.26 0.21 0.02 -0.04 3.22 3.15 2dc5B1 ARG 152 HD3 -0.13 -0.15 -0.12 -0.04 3.22 2.78 2dc5B1 PRO 153 HA -0.46 0.11 0.51 -0.51 4.44 4.09 2dc5B1 PRO 153 HB2 -0.80 -0.02 -0.01 -0.04 2.28 1.41 2dc5B1 PRO 153 HB3 -0.28 0.01 0.09 -0.04 2.02 1.80 2dc5B1 PRO 153 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 2dc5B1 PRO 153 HG3 -0.01 0.01 0.13 -0.04 2.03 2.13 2dc5B1 PRO 153 HD2 -0.06 0.07 0.12 -0.04 3.68 3.77 2dc5B1 PRO 153 HD3 -0.10 0.12 0.17 -0.04 3.65 3.80 2dc5B1 TRP 154 H -0.07 0.45 0.01 -0.55 7.97 7.81 2dc5B1 TRP 154 HA 0.10 0.18 0.72 -0.75 4.62 4.87 2dc5B1 TRP 154 HB2 0.03 0.06 -0.35 -0.04 3.23 2.93 2dc5B1 TRP 154 HB3 0.11 -0.19 -0.05 -0.04 3.23 3.06 2dc5B1 TRP 154 HD1 0.02 0.07 -0.61 -0.04 7.22 6.66 2dc5B1 TRP 154 HE1 0.01 0.04 -0.08 -0.04 10.20 10.13 2dc5B1 TRP 154 HE3 0.38 -0.12 0.06 -0.04 7.59 7.88 2dc5B1 TRP 154 HZ2 -0.05 0.01 -0.07 -0.04 7.44 7.29 2dc5B1 TRP 154 HZ3 -0.16 -0.00 -0.02 -0.04 7.13 6.91 2dc5B1 TRP 154 HH2 -0.18 0.09 -0.25 -0.04 7.19 6.80 2dc5B1 PHE 155 H 0.42 0.08 0.05 -0.55 8.34 8.34 2dc5B1 PHE 155 HA -0.12 0.24 0.29 -0.75 4.62 4.27 2dc5B1 PHE 155 HB2 0.03 -0.14 -0.00 -0.04 3.15 3.00 2dc5B1 PHE 155 HB3 0.05 0.05 -0.09 -0.04 3.06 3.03 2dc5B1 PHE 155 HD2 -0.06 -0.03 -0.04 -0.04 7.28 7.11 2dc5B1 PHE 155 HE2 -0.89 0.08 -0.04 -0.04 7.38 6.49 2dc5B1 PHE 155 HZ -0.41 -0.00 -0.11 -0.04 7.32 6.76 2dc5B1 ALA 156 H 0.18 0.02 -0.27 -0.55 8.40 7.79 2dc5B1 ALA 156 HA 0.03 0.20 0.64 -0.75 4.34 4.46 2dc5B1 ALA 156 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 2dc5B1 GLY 157 H 0.09 0.32 -0.34 -0.55 8.43 7.94 2dc5B1 GLY 157 HA2 -0.02 0.14 0.26 -0.51 4.01 3.88 2dc5B1 GLY 157 HA3 0.03 -0.01 0.68 -0.51 4.01 4.20 2dc5B1 ASP 158 H 0.07 0.12 0.12 -0.55 8.40 8.16 2dc5B1 ASP 158 HA 0.12 0.19 0.64 -0.75 4.63 4.82 2dc5B1 ASP 158 HB2 0.07 -0.04 0.10 -0.04 2.71 2.79 2dc5B1 ASP 158 HB3 0.08 0.04 0.13 -0.04 2.70 2.92 2dc5B1 LYS 159 H 0.15 0.04 -0.28 -0.55 8.42 7.78 2dc5B1 LYS 159 HA 0.16 0.24 0.93 -0.75 4.32 4.90 2dc5B1 LYS 159 HB2 0.06 -0.08 -0.05 -0.04 1.87 1.75 2dc5B1 LYS 159 HB3 0.03 0.13 0.03 -0.04 1.79 1.94 2dc5B1 LYS 159 HG2 0.09 0.15 -0.20 -0.04 1.46 1.46 2dc5B1 LYS 159 HG3 0.08 -0.17 -0.23 -0.04 1.46 1.09 2dc5B1 LYS 159 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2dc5B1 LYS 159 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.60 2dc5B1 LYS 159 HE2 0.04 0.07 0.01 -0.04 2.99 3.06 2dc5B1 LYS 159 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 2dc5B1 ILE 160 H -0.37 0.18 0.09 -0.55 8.25 7.60 2dc5B1 ILE 160 HA -0.41 -0.04 0.43 -0.75 4.18 3.41 2dc5B1 ILE 160 HB -1.70 0.05 0.07 -0.04 1.89 0.27 2dc5B1 ILE 160 HG12 -0.23 0.09 -0.02 -0.04 1.49 1.28 2dc5B1 ILE 160 HG13 -0.82 -0.09 0.08 -0.04 1.21 0.33 2dc5B1 ILE 160 HG23 -0.30 0.01 -0.10 -0.04 0.93 0.50 2dc5B1 ILE 160 HD13 -1.24 0.02 -0.04 -0.04 0.88 -0.41 2dc5B1 THR 161 H -0.01 0.10 0.22 -0.55 8.28 8.04 2dc5B1 THR 161 HA 0.07 0.28 0.69 -0.75 4.39 4.68 2dc5B1 THR 161 HB -0.14 0.11 0.00 -0.04 4.32 4.25 2dc5B1 THR 161 HG23 0.01 0.04 -0.35 -0.04 1.22 0.87 2dc5B1 PHE 162 H -0.01 0.68 0.28 -0.55 8.34 8.74 2dc5B1 PHE 162 HA -0.66 0.11 0.40 -0.75 4.62 3.72 2dc5B1 PHE 162 HB2 -0.98 0.00 0.07 -0.04 3.15 2.20 2dc5B1 PHE 162 HB3 -0.61 0.11 0.12 -0.04 3.06 2.64 2dc5B1 PHE 162 HD2 -0.12 0.02 -0.21 -0.04 7.28 6.94 2dc5B1 PHE 162 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 2dc5B1 PHE 162 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 2dc5B1 VAL 163 H -0.60 0.11 -0.29 -0.55 8.24 6.90 2dc5B1 VAL 163 HA -0.09 0.11 0.35 -0.75 4.13 3.74 2dc5B1 VAL 163 HB -0.55 0.03 0.07 -0.04 2.12 1.63 2dc5B1 VAL 163 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 2dc5B1 VAL 163 HG23 -0.13 0.03 -0.01 -0.04 0.95 0.81 2dc5B1 ASP 164 H 0.13 0.33 -0.32 -0.55 8.40 7.99 2dc5B1 ASP 164 HA 0.34 0.06 0.46 -0.75 4.63 4.74 2dc5B1 ASP 164 HB2 0.14 0.19 0.12 -0.04 2.71 3.11 2dc5B1 ASP 164 HB3 0.51 0.09 0.06 -0.04 2.70 3.32 2dc5B1 PHE 165 H 0.46 0.36 -0.29 -0.55 8.34 8.32 2dc5B1 PHE 165 HA -0.03 0.10 0.49 -0.75 4.62 4.43 2dc5B1 PHE 165 HB2 -0.04 0.17 0.15 -0.04 3.15 3.38 2dc5B1 PHE 165 HB3 0.10 0.02 0.08 -0.04 3.06 3.21 2dc5B1 PHE 165 HD2 0.15 -0.00 -0.04 -0.04 7.28 7.35 2dc5B1 PHE 165 HE2 -0.06 0.06 -0.19 -0.04 7.38 7.15 2dc5B1 PHE 165 HZ -0.87 0.01 -0.07 -0.04 7.32 6.35 2dc5B1 ILE 166 H 0.14 0.25 -0.14 -0.55 8.25 7.95 2dc5B1 ILE 166 HA 0.06 0.02 0.44 -0.75 4.18 3.94 2dc5B1 ILE 166 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2dc5B1 ILE 166 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.47 2dc5B1 ILE 166 HG13 0.16 0.09 0.06 -0.04 1.21 1.47 2dc5B1 ILE 166 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 2dc5B1 ILE 166 HD13 0.17 0.00 -0.02 -0.04 0.88 0.99 2dc5B1 ALA 167 H -0.06 0.51 -0.13 -0.55 8.40 8.17 2dc5B1 ALA 167 HA -0.34 0.04 0.38 -0.75 4.34 3.68 2dc5B1 ALA 167 HB3 -0.47 0.02 0.07 -0.04 1.41 0.99 2dc5B1 TYR 168 H 0.10 0.57 -0.19 -0.55 8.29 8.21 2dc5B1 TYR 168 HA 0.13 0.00 0.35 -0.75 4.56 4.28 2dc5B1 TYR 168 HB2 -1.00 0.02 0.11 -0.04 3.06 2.15 2dc5B1 TYR 168 HB3 -0.75 0.07 0.15 -0.04 2.98 2.42 2dc5B1 TYR 168 HD2 -0.21 -0.01 -0.06 -0.04 7.15 6.83 2dc5B1 TYR 168 HE2 0.21 0.02 -0.05 -0.04 6.85 6.99 2dc5B1 ASP 169 H 0.01 0.42 -0.28 -0.55 8.40 8.00 2dc5B1 ASP 169 HA -0.09 0.03 0.35 -0.75 4.63 4.16 2dc5B1 ASP 169 HB2 0.17 -0.02 0.08 -0.04 2.71 2.91 2dc5B1 ASP 169 HB3 0.04 0.13 0.18 -0.04 2.70 3.00 2dc5B1 VAL 170 H -0.09 0.50 -0.12 -0.55 8.24 7.98 2dc5B1 VAL 170 HA -0.05 0.04 0.43 -0.75 4.13 3.80 2dc5B1 VAL 170 HB -0.21 0.05 0.16 -0.04 2.12 2.08 2dc5B1 VAL 170 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.71 2dc5B1 VAL 170 HG23 -0.05 0.02 0.06 -0.04 0.95 0.94 2dc5B1 LEU 171 H -0.13 0.68 -0.04 -0.55 8.37 8.34 2dc5B1 LEU 171 HA -0.02 0.02 0.39 -0.75 4.35 3.99 2dc5B1 LEU 171 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 2dc5B1 LEU 171 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 2dc5B1 LEU 171 HG -0.22 0.14 0.06 -0.04 1.64 1.58 2dc5B1 LEU 171 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 2dc5B1 LEU 171 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2dc5B1 GLU 172 H -0.24 0.72 -0.06 -0.55 8.60 8.47 2dc5B1 GLU 172 HA -0.05 -0.03 0.39 -0.75 4.29 3.84 2dc5B1 GLU 172 HB2 -0.79 0.12 0.13 -0.04 2.09 1.51 2dc5B1 GLU 172 HB3 -0.33 0.06 0.08 -0.04 1.99 1.75 2dc5B1 GLU 172 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 2dc5B1 GLU 172 HG3 -0.13 -0.00 -0.03 -0.04 2.34 2.14 2dc5B1 ARG 173 H -0.09 0.57 -0.18 -0.55 8.46 8.20 2dc5B1 ARG 173 HA 0.03 0.02 0.40 -0.75 4.34 4.03 2dc5B1 ARG 173 HB2 -0.06 0.08 0.15 -0.04 1.90 2.03 2dc5B1 ARG 173 HB3 -0.02 0.07 0.17 -0.04 1.80 1.99 2dc5B1 ARG 173 HG2 0.06 -0.05 -0.20 -0.04 1.67 1.44 2dc5B1 ARG 173 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 2dc5B1 ARG 173 HD2 -0.09 -0.00 -0.04 -0.04 3.22 3.04 2dc5B1 ARG 173 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.09 2dc5B1 ASN 174 H 0.03 0.65 -0.11 -0.55 8.53 8.56 2dc5B1 ASN 174 HA 0.14 0.01 0.47 -0.75 4.76 4.63 2dc5B1 ASN 174 HB2 0.08 0.11 0.12 -0.04 2.88 3.16 2dc5B1 ASN 174 HB3 0.14 -0.04 -0.01 -0.04 2.79 2.83 2dc5B1 ASN 174 HD21 0.09 -0.06 -0.04 -0.04 7.03 6.98 2dc5B1 ASN 174 HD22 0.04 0.50 0.09 -0.04 7.74 8.32 2dc5B1 GLN 175 H 0.08 0.48 -0.36 -0.55 8.47 8.13 2dc5B1 GLN 175 HA 0.11 0.06 0.37 -0.75 4.36 4.15 2dc5B1 GLN 175 HB2 0.09 0.05 0.06 -0.04 2.15 2.30 2dc5B1 GLN 175 HB3 0.08 0.19 0.07 -0.04 2.02 2.31 2dc5B1 GLN 175 HG2 0.08 0.02 -0.09 -0.04 2.40 2.37 2dc5B1 GLN 175 HG3 0.09 -0.22 0.09 -0.04 2.39 2.31 2dc5B1 GLN 175 HE21 0.09 0.03 -0.05 -0.04 6.97 6.99 2dc5B1 GLN 175 HE22 0.09 -0.21 -0.02 -0.04 7.69 7.51 2dc5B1 VAL 176 H 0.14 0.38 -0.32 -0.55 8.24 7.89 2dc5B1 VAL 176 HA 0.14 -0.00 0.48 -0.75 4.13 3.99 2dc5B1 VAL 176 HB 0.24 0.17 0.15 -0.04 2.12 2.63 2dc5B1 VAL 176 HG13 0.23 -0.02 -0.08 -0.04 0.97 1.05 2dc5B1 VAL 176 HG23 0.08 0.05 0.01 -0.04 0.95 1.05 2dc5B1 PHE 177 H 0.30 0.39 -0.16 -0.55 8.34 8.31 2dc5B1 PHE 177 HA 0.00 -0.01 0.41 -0.75 4.62 4.27 2dc5B1 PHE 177 HB2 -0.20 0.04 0.10 -0.04 3.15 3.05 2dc5B1 PHE 177 HB3 -0.05 0.10 0.13 -0.04 3.06 3.20 2dc5B1 PHE 177 HD2 -1.32 0.02 -0.08 -0.04 7.28 5.86 2dc5B1 PHE 177 HE2 -0.55 -0.04 -0.03 -0.04 7.38 6.72 2dc5B1 PHE 177 HZ -0.21 -0.05 -0.01 -0.04 7.32 7.01 2dc5B1 GLU 178 H 0.18 0.61 -0.26 -0.55 8.60 8.59 2dc5B1 GLU 178 HA -0.02 0.08 0.76 -0.75 4.29 4.36 2dc5B1 GLU 178 HB2 0.13 -0.01 -0.10 -0.04 2.09 2.07 2dc5B1 GLU 178 HB3 0.17 0.02 0.12 -0.04 1.99 2.26 2dc5B1 GLU 178 HG2 0.07 -0.04 -0.01 -0.04 2.34 2.31 2dc5B1 GLU 178 HG3 0.06 0.05 -0.18 -0.04 2.34 2.22 2dc5B1 ALA 179 H 0.04 0.12 0.00 -0.55 8.40 8.01 2dc5B1 ALA 179 HA 0.07 0.21 0.51 -0.75 4.34 4.38 2dc5B1 ALA 179 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 2dc5B1 LYS 180 H 0.06 0.14 0.21 -0.55 8.42 8.28 2dc5B1 LYS 180 HA 0.04 -0.08 0.42 -0.75 4.32 3.95 2dc5B1 LYS 180 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 2dc5B1 LYS 180 HB3 0.03 0.35 -0.38 -0.04 1.79 1.75 2dc5B1 LYS 180 HG2 -0.00 -0.16 0.18 -0.04 1.46 1.44 2dc5B1 LYS 180 HG3 0.00 -0.01 0.02 -0.04 1.46 1.42 2dc5B1 LYS 180 HD2 0.03 0.06 -0.53 -0.04 1.69 1.21 2dc5B1 LYS 180 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 2dc5B1 LYS 180 HE2 0.02 0.34 0.01 -0.04 2.99 3.32 2dc5B1 LYS 180 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2dc5B1 CYS 181 H 0.08 0.55 -0.35 -0.55 8.50 8.24 2dc5B1 CYS 181 HA 0.09 0.07 0.36 -0.75 4.58 4.35 2dc5B1 CYS 181 HB2 0.12 -0.02 0.06 -0.04 2.97 3.10 2dc5B1 CYS 181 HB3 0.10 0.13 0.06 -0.04 2.97 3.22 2dc5B1 LEU 182 H 0.11 -0.09 -0.62 -0.55 8.37 7.22 2dc5B1 LEU 182 HA 0.39 0.27 0.85 -0.75 4.35 5.11 2dc5B1 LEU 182 HB2 0.13 -0.03 -0.08 -0.04 1.64 1.61 2dc5B1 LEU 182 HB3 0.19 -0.03 -0.00 -0.04 1.64 1.75 2dc5B1 LEU 182 HG 0.13 -0.00 -0.20 -0.04 1.64 1.53 2dc5B1 LEU 182 HD13 0.12 0.01 -0.15 -0.04 0.93 0.88 2dc5B1 LEU 182 HD23 0.17 0.05 -0.12 -0.04 0.89 0.95 2dc5B1 ASP 183 H 0.04 0.30 -0.15 -0.55 8.40 8.04 2dc5B1 ASP 183 HA 0.01 0.03 0.32 -0.75 4.63 4.23 2dc5B1 ASP 183 HB2 -0.02 0.27 0.20 -0.04 2.71 3.12 2dc5B1 ASP 183 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.61 2dc5B1 ALA 184 H -0.28 0.20 -0.33 -0.55 8.40 7.44 2dc5B1 ALA 184 HA -0.26 0.08 0.50 -0.75 4.34 3.91 2dc5B1 ALA 184 HB3 -0.67 0.02 0.05 -0.04 1.41 0.77 2dc5B1 PHE 185 H -0.10 0.57 -0.60 -0.55 8.34 7.65 2dc5B1 PHE 185 HA 0.02 0.19 0.94 -0.75 4.62 5.02 2dc5B1 PHE 185 HB2 0.05 0.02 0.23 -0.04 3.15 3.41 2dc5B1 PHE 185 HB3 0.04 -0.11 0.13 -0.04 3.06 3.08 2dc5B1 PHE 185 HD2 0.04 -0.01 0.04 -0.04 7.28 7.30 2dc5B1 PHE 185 HE2 0.02 0.07 0.05 -0.04 7.38 7.47 2dc5B1 PHE 185 HZ 0.00 0.07 0.05 -0.04 7.32 7.40 2dc5B1 PRO 186 HA 0.05 0.06 0.41 -0.51 4.44 4.45 2dc5B1 PRO 186 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 2dc5B1 PRO 186 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2dc5B1 PRO 186 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2dc5B1 PRO 186 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 2dc5B1 PRO 186 HD2 0.04 0.10 0.12 -0.04 3.68 3.90 2dc5B1 PRO 186 HD3 -0.04 0.25 -0.47 -0.04 3.65 3.36 2dc5B1 ASN 187 H 0.08 0.17 -0.22 -0.55 8.53 8.01 2dc5B1 ASN 187 HA 0.01 0.06 0.40 -0.75 4.76 4.48 2dc5B1 ASN 187 HB2 -0.05 0.17 0.05 -0.04 2.88 3.01 2dc5B1 ASN 187 HB3 -0.00 -0.02 0.05 -0.04 2.79 2.78 2dc5B1 ASN 187 HD21 -0.01 0.29 0.13 -0.04 7.03 7.40 2dc5B1 ASN 187 HD22 -0.06 0.44 0.05 -0.04 7.74 8.12 2dc5B1 LEU 188 H 0.14 0.38 -0.24 -0.55 8.37 8.10 2dc5B1 LEU 188 HA 0.12 0.09 0.50 -0.75 4.35 4.31 2dc5B1 LEU 188 HB2 0.19 0.18 0.12 -0.04 1.64 2.09 2dc5B1 LEU 188 HB3 0.16 -0.02 -0.00 -0.04 1.64 1.73 2dc5B1 LEU 188 HG 0.09 -0.05 0.00 -0.04 1.64 1.64 2dc5B1 LEU 188 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2dc5B1 LEU 188 HD23 0.08 0.01 -0.22 -0.04 0.89 0.71 2dc5B1 LYS 189 H 0.12 0.36 -0.11 -0.55 8.42 8.24 2dc5B1 LYS 189 HA 0.13 0.04 0.45 -0.75 4.32 4.18 2dc5B1 LYS 189 HB2 0.07 0.12 0.14 -0.04 1.87 2.16 2dc5B1 LYS 189 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.77 2dc5B1 LYS 189 HG2 0.10 -0.07 -0.10 -0.04 1.46 1.35 2dc5B1 LYS 189 HG3 0.11 0.21 -0.10 -0.04 1.46 1.63 2dc5B1 LYS 189 HD2 0.05 -0.05 -0.20 -0.04 1.69 1.45 2dc5B1 LYS 189 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 2dc5B1 LYS 189 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 2dc5B1 LYS 189 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 2dc5B1 ASP 190 H 0.06 0.64 -0.07 -0.55 8.40 8.48 2dc5B1 ASP 190 HA 0.01 0.01 0.40 -0.75 4.63 4.29 2dc5B1 ASP 190 HB2 -0.01 0.13 0.08 -0.04 2.71 2.86 2dc5B1 ASP 190 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.59 2dc5B1 PHE 191 H 0.16 0.39 -0.39 -0.55 8.34 7.94 2dc5B1 PHE 191 HA -0.19 0.07 0.43 -0.75 4.62 4.18 2dc5B1 PHE 191 HB2 -0.16 0.12 0.10 -0.04 3.15 3.17 2dc5B1 PHE 191 HB3 0.02 0.11 0.18 -0.04 3.06 3.32 2dc5B1 PHE 191 HD2 -0.05 0.15 -0.06 -0.04 7.28 7.28 2dc5B1 PHE 191 HE2 0.38 -0.09 -0.06 -0.04 7.38 7.57 2dc5B1 PHE 191 HZ 0.25 0.06 0.10 -0.04 7.32 7.69 2dc5B1 ILE 192 H 0.21 0.51 -0.19 -0.55 8.25 8.23 2dc5B1 ILE 192 HA 0.12 -0.01 0.42 -0.75 4.18 3.96 2dc5B1 ILE 192 HB 0.15 0.14 0.16 -0.04 1.89 2.30 2dc5B1 ILE 192 HG12 0.27 -0.05 0.02 -0.04 1.49 1.69 2dc5B1 ILE 192 HG13 0.31 0.16 0.06 -0.04 1.21 1.70 2dc5B1 ILE 192 HG23 0.25 -0.01 -0.14 -0.04 0.93 0.99 2dc5B1 ILE 192 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 2dc5B1 ALA 193 H 0.04 0.47 -0.23 -0.55 8.40 8.14 2dc5B1 ALA 193 HA 0.04 0.03 0.40 -0.75 4.34 4.05 2dc5B1 ALA 193 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2dc5B1 ARG 194 H -0.09 0.61 -0.15 -0.55 8.46 8.27 2dc5B1 ARG 194 HA -0.06 -0.00 0.40 -0.75 4.34 3.93 2dc5B1 ARG 194 HB2 -0.22 0.06 0.12 -0.04 1.90 1.82 2dc5B1 ARG 194 HB3 -0.38 0.11 0.20 -0.04 1.80 1.69 2dc5B1 ARG 194 HG2 -0.26 -0.05 -0.15 -0.04 1.67 1.16 2dc5B1 ARG 194 HG3 -0.16 -0.07 0.02 -0.04 1.67 1.43 2dc5B1 ARG 194 HD2 -1.42 0.20 0.05 -0.04 3.22 2.00 2dc5B1 ARG 194 HD3 -0.87 -0.10 -0.01 -0.04 3.22 2.19 2dc5B1 PHE 195 H -0.11 0.66 -0.12 -0.55 8.34 8.21 2dc5B1 PHE 195 HA -0.01 -0.03 0.40 -0.75 4.62 4.23 2dc5B1 PHE 195 HB2 -0.61 0.03 0.12 -0.04 3.15 2.64 2dc5B1 PHE 195 HB3 -0.42 0.10 0.17 -0.04 3.06 2.87 2dc5B1 PHE 195 HD2 -0.76 0.02 -0.14 -0.04 7.28 6.35 2dc5B1 PHE 195 HE2 -1.36 -0.03 -0.13 -0.04 7.38 5.82 2dc5B1 PHE 195 HZ -0.45 -0.03 -0.07 -0.04 7.32 6.73 2dc5B1 GLU 196 H 0.02 0.61 -0.05 -0.55 8.60 8.63 2dc5B1 GLU 196 HA -0.16 0.01 0.33 -0.75 4.29 3.72 2dc5B1 GLU 196 HB2 0.03 0.05 0.05 -0.04 2.09 2.17 2dc5B1 GLU 196 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 2dc5B1 GLU 196 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.30 2dc5B1 GLU 196 HG3 0.17 0.20 0.11 -0.04 2.34 2.78 2dc5B1 GLY 197 H -0.06 0.23 -0.79 -0.55 8.43 7.26 2dc5B1 GLY 197 HA2 -0.04 0.03 0.46 -0.51 4.01 3.95 2dc5B1 GLY 197 HA3 -0.03 0.01 0.27 -0.51 4.01 3.76 2dc5B1 LEU 198 H -0.15 0.45 -0.27 -0.55 8.37 7.86 2dc5B1 LEU 198 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 2dc5B1 LEU 198 HB2 -0.28 0.06 0.16 -0.04 1.64 1.54 2dc5B1 LEU 198 HB3 -0.01 -0.13 0.07 -0.04 1.64 1.52 2dc5B1 LEU 198 HG -0.09 0.28 0.20 -0.04 1.64 1.99 2dc5B1 LEU 198 HD13 -0.71 -0.02 0.05 -0.04 0.93 0.21 2dc5B1 LEU 198 HD23 0.11 -0.03 0.03 -0.04 0.89 0.96 2dc5B1 LYS 199 H -0.01 0.11 0.22 -0.55 8.42 8.19 2dc5B1 LYS 199 HA -0.03 0.13 0.35 -0.75 4.32 4.02 2dc5B1 LYS 199 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 2dc5B1 LYS 199 HB3 -0.03 -0.06 0.17 -0.04 1.79 1.83 2dc5B1 LYS 199 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 2dc5B1 LYS 199 HG3 -0.03 0.03 -0.25 -0.04 1.46 1.17 2dc5B1 LYS 199 HD2 -0.02 0.02 0.08 -0.04 1.69 1.72 2dc5B1 LYS 199 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 2dc5B1 LYS 199 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2dc5B1 LYS 199 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dc5B1 LYS 200 H -0.03 0.08 -0.09 -0.55 8.42 7.83 2dc5B1 LYS 200 HA -0.03 0.07 0.38 -0.75 4.32 3.98 2dc5B1 LYS 200 HB2 -0.02 -0.06 -0.00 -0.04 1.87 1.75 2dc5B1 LYS 200 HB3 -0.07 0.12 -0.15 -0.04 1.79 1.65 2dc5B1 LYS 200 HG2 -0.13 -0.15 0.07 -0.04 1.46 1.22 2dc5B1 LYS 200 HG3 -0.25 0.20 0.09 -0.04 1.46 1.46 2dc5B1 LYS 200 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.52 2dc5B1 LYS 200 HD3 -0.11 -0.03 0.01 -0.04 1.68 1.51 2dc5B1 LYS 200 HE2 -0.15 0.12 0.07 -0.04 2.99 2.99 2dc5B1 LYS 200 HE3 -0.08 0.01 0.03 -0.04 2.99 2.91 2dc5B1 ILE 201 H -0.06 0.09 -0.36 -0.55 8.25 7.37 2dc5B1 ILE 201 HA 0.01 0.03 0.48 -0.75 4.18 3.94 2dc5B1 ILE 201 HB -0.28 0.20 0.07 -0.04 1.89 1.84 2dc5B1 ILE 201 HG12 -0.19 -0.14 -0.00 -0.04 1.49 1.11 2dc5B1 ILE 201 HG13 -0.98 0.03 0.00 -0.04 1.21 0.23 2dc5B1 ILE 201 HG23 -0.25 -0.01 -0.13 -0.04 0.93 0.50 2dc5B1 ILE 201 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2dc5B1 SER 202 H -0.08 0.72 -0.08 -0.55 8.46 8.48 2dc5B1 SER 202 HA -0.09 0.06 0.40 -0.75 4.49 4.11 2dc5B1 SER 202 HB2 -0.06 0.13 -0.01 -0.04 3.95 3.97 2dc5B1 SER 202 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.85 2dc5B1 ASP 203 H -0.02 0.50 -0.17 -0.55 8.40 8.16 2dc5B1 ASP 203 HA -0.02 0.00 0.38 -0.75 4.63 4.25 2dc5B1 ASP 203 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2dc5B1 ASP 203 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.55 2dc5B1 TYR 204 H 0.10 0.35 -0.33 -0.55 8.29 7.86 2dc5B1 TYR 204 HA -0.00 -0.09 0.20 -0.75 4.56 3.91 2dc5B1 TYR 204 HB2 0.00 0.02 0.12 -0.04 3.06 3.16 2dc5B1 TYR 204 HB3 -0.07 0.17 0.20 -0.04 2.98 3.24 2dc5B1 TYR 204 HD2 0.04 0.01 0.00 -0.04 7.15 7.17 2dc5B1 TYR 204 HE2 0.25 -0.04 -0.15 -0.04 6.85 6.87 2dc5B1 LYS 206 HA -0.03 -0.13 0.31 -0.75 4.32 3.71 2dc5B1 LYS 206 HB2 -0.03 0.16 0.07 -0.04 1.87 2.03 2dc5B1 LYS 206 HB3 -0.02 -0.16 0.13 -0.04 1.79 1.70 2dc5B1 LYS 206 HG2 -0.03 -0.11 0.09 -0.04 1.46 1.37 2dc5B1 LYS 206 HG3 -0.06 0.27 0.17 -0.04 1.46 1.80 2dc5B1 LYS 206 HD2 -0.02 0.00 0.01 -0.04 1.69 1.63 2dc5B1 LYS 206 HD3 -0.01 -0.10 0.03 -0.04 1.68 1.55 2dc5B1 LYS 206 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 2dc5B1 LYS 206 HE3 -0.03 0.10 -0.03 -0.04 2.99 2.99 2dc5B1 THR 207 H -0.09 0.67 0.02 -0.55 8.28 8.32 2dc5B1 THR 207 HA 0.00 0.12 0.93 -0.75 4.39 4.69 2dc5B1 THR 207 HB 0.03 -0.18 0.15 -0.04 4.32 4.28 2dc5B1 THR 207 HG23 0.04 0.10 -0.12 -0.04 1.22 1.19 2dc5B1 SER 208 H 0.02 0.11 0.18 -0.55 8.46 8.22 2dc5B1 SER 208 HA 0.03 0.17 0.46 -0.75 4.49 4.39 2dc5B1 SER 208 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2dc5B1 SER 208 HB3 0.02 -0.01 0.13 -0.04 3.93 4.02 2dc5B1 ARG 209 H 0.04 0.01 -0.35 -0.55 8.46 7.61 2dc5B1 ARG 209 HA 0.08 0.11 0.52 -0.75 4.34 4.30 2dc5B1 ARG 209 HB2 0.22 0.04 -0.00 -0.04 1.90 2.11 2dc5B1 ARG 209 HB3 0.28 -0.00 0.02 -0.04 1.80 2.05 2dc5B1 ARG 209 HG2 0.07 0.02 -0.04 -0.04 1.67 1.68 2dc5B1 ARG 209 HG3 0.07 -0.10 -0.03 -0.04 1.67 1.57 2dc5B1 ARG 209 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2dc5B1 ARG 209 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2dc5B1 PHE 210 H -0.03 0.30 -0.28 -0.55 8.34 7.78 2dc5B1 PHE 210 HA -0.42 -0.07 0.39 -0.75 4.62 3.78 2dc5B1 PHE 210 HB2 -0.63 0.21 0.07 -0.04 3.15 2.76 2dc5B1 PHE 210 HB3 -0.19 0.13 0.09 -0.04 3.06 3.04 2dc5B1 PHE 210 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 2dc5B1 PHE 210 HE2 0.22 -0.05 -0.09 -0.04 7.38 7.42 2dc5B1 PHE 210 HZ 0.24 -0.04 -0.08 -0.04 7.32 7.40 2dc5B1 LEU 211 H -0.07 0.08 0.01 -0.55 8.37 7.85 2dc5B1 LEU 211 HA -0.22 0.21 0.82 -0.75 4.35 4.40 2dc5B1 LEU 211 HB2 0.02 0.11 -0.23 -0.04 1.64 1.50 2dc5B1 LEU 211 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 2dc5B1 LEU 211 HG -0.03 -0.07 -0.32 -0.04 1.64 1.17 2dc5B1 LEU 211 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 2dc5B1 LEU 211 HD23 0.07 0.00 -0.38 -0.04 0.89 0.54 2dc5B1 PRO 212 HA -0.42 0.06 0.47 -0.51 4.44 4.03 2dc5B1 PRO 212 HB2 -0.16 -0.00 -0.03 -0.04 2.28 2.05 2dc5B1 PRO 212 HB3 -0.48 0.01 0.01 -0.04 2.02 1.52 2dc5B1 PRO 212 HG2 -0.22 0.00 -0.01 -0.04 2.03 1.76 2dc5B1 PRO 212 HG3 -0.23 0.04 -0.04 -0.04 2.03 1.77 2dc5B1 PRO 212 HD2 -0.40 0.25 0.03 -0.04 3.68 3.51 2dc5B1 PRO 212 HD3 -1.65 0.09 -0.28 -0.04 3.65 1.77 2dc5B1 ARG 213 H -0.19 0.27 -0.14 -0.55 8.46 7.84 2dc5B1 ARG 213 HA -0.17 0.11 0.77 -0.75 4.34 4.29 2dc5B1 ARG 213 HB2 -0.12 0.00 -0.06 -0.04 1.90 1.69 2dc5B1 ARG 213 HB3 -0.14 -0.05 0.05 -0.04 1.80 1.62 2dc5B1 ARG 213 HG2 -0.13 -0.10 -0.59 -0.04 1.67 0.82 2dc5B1 ARG 213 HG3 -0.09 -0.03 -0.11 -0.04 1.67 1.40 2dc5B1 ARG 213 HD2 -0.15 -0.06 0.02 -0.04 3.22 2.99 2dc5B1 ARG 213 HD3 -0.14 0.23 0.08 -0.04 3.22 3.34 2dc5B1 PRO 214 HA -0.17 0.03 0.21 -0.51 4.44 3.99 2dc5B1 PRO 214 HB2 -0.11 0.28 -0.13 -0.04 2.28 2.28 2dc5B1 PRO 214 HB3 -0.15 0.02 -0.48 -0.04 2.02 1.37 2dc5B1 PRO 214 HG2 -0.08 0.12 0.01 -0.04 2.03 2.04 2dc5B1 PRO 214 HG3 -0.10 -0.13 -0.06 -0.04 2.03 1.70 2dc5B1 PRO 214 HD2 -0.05 0.04 0.30 -0.04 3.68 3.93 2dc5B1 PRO 214 HD3 -0.06 0.19 0.24 -0.04 3.65 3.98 2dc5B1 PHE 216 HA 0.02 -0.20 0.31 -0.75 4.62 4.00 2dc5B1 PHE 216 HB2 -0.31 0.14 -0.14 -0.04 3.15 2.81 2dc5B1 PHE 216 HB3 -0.44 -0.11 0.09 -0.04 3.06 2.56 2dc5B1 PHE 216 HD2 0.02 0.05 0.09 -0.04 7.28 7.40 2dc5B1 PHE 216 HE2 0.19 -0.03 -0.02 -0.04 7.38 7.48 2dc5B1 PHE 216 HZ -0.05 -0.02 -0.11 -0.04 7.32 7.10 2dc5B1 THR 217 H 0.29 -0.01 0.07 -0.55 8.28 8.08 2dc5B1 THR 217 HA -0.15 0.08 0.41 -0.75 4.39 3.98 2dc5B1 THR 217 HB -0.47 -0.07 0.12 -0.04 4.32 3.86 2dc5B1 THR 217 HG23 -0.40 -0.02 0.02 -0.04 1.22 0.77 2dc5B1 LYS 218 H -0.24 0.05 0.08 -0.55 8.42 7.76 2dc5B1 LYS 218 HA -0.08 0.16 0.24 -0.75 4.32 3.89 2dc5B1 LYS 218 HB2 -0.11 0.04 0.14 -0.04 1.87 1.91 2dc5B1 LYS 218 HB3 0.10 -0.09 0.15 -0.04 1.79 1.91 2dc5B1 LYS 218 HG2 -0.04 0.06 0.04 -0.04 1.46 1.49 2dc5B1 LYS 218 HG3 -0.10 -0.03 0.08 -0.04 1.46 1.36 2dc5B1 LYS 218 HD2 0.01 0.24 -0.09 -0.04 1.69 1.82 2dc5B1 LYS 218 HD3 0.05 -0.15 -0.01 -0.04 1.68 1.53 2dc5B1 LYS 218 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2dc5B1 LYS 218 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 2dc5B1 ALA 220 HA -0.11 -0.12 0.35 -0.75 4.34 3.71 2dc5B1 ALA 220 HB3 -0.47 0.01 -0.12 -0.04 1.41 0.78 2dc5B1 THR 221 H -0.15 0.56 0.32 -0.55 8.28 8.47 2dc5B1 THR 221 HA -0.05 0.07 0.65 -0.75 4.39 4.30 2dc5B1 THR 221 HB -0.08 0.10 0.12 -0.04 4.32 4.42 2dc5B1 THR 221 HG23 0.05 -0.05 0.03 -0.04 1.22 1.20 2dc5B1 TRP 222 H -0.20 0.43 0.19 -0.55 7.97 7.83 2dc5B1 TRP 222 HA -0.30 0.13 0.92 -0.75 4.62 4.62 2dc5B1 TRP 222 HB2 -1.72 -0.03 -0.01 -0.04 3.23 1.42 2dc5B1 TRP 222 HB3 -0.66 -0.01 0.12 -0.04 3.23 2.64 2dc5B1 TRP 222 HD1 -0.13 -0.02 0.05 -0.04 7.22 7.07 2dc5B1 TRP 222 HE1 -0.05 0.02 0.04 -0.04 10.20 10.17 2dc5B1 TRP 222 HE3 0.23 -0.00 -0.36 -0.04 7.59 7.42 2dc5B1 TRP 222 HZ2 0.06 0.10 -0.07 -0.04 7.44 7.49 2dc5B1 TRP 222 HZ3 0.17 0.01 -0.05 -0.04 7.13 7.22 2dc5B1 TRP 222 HH2 0.16 0.01 -0.10 -0.04 7.19 7.22 2dc5B1 GLY 223 H -1.17 0.16 0.11 -0.55 8.43 6.98 2dc5B1 GLY 223 HA2 -0.98 0.02 0.35 -0.51 4.01 2.88 2dc5B1 GLY 223 HA3 -0.29 0.15 0.53 -0.51 4.01 3.89 2dc5B1 SER 224 H -0.26 0.07 -0.41 -0.55 8.46 7.32 2dc5B1 SER 224 HA -0.10 0.35 0.16 -0.75 4.49 4.15 2dc5B1 SER 224 HB2 -0.09 -0.10 -0.09 -0.04 3.95 3.64 2dc5B1 SER 224 HB3 -0.11 0.31 -0.25 -0.04 3.93 3.83 2dc5B1 ASN 225 H -0.29 0.12 -0.64 -0.55 8.53 7.18 2dc5B1 ASN 225 HA -0.16 0.08 0.05 -0.75 4.76 3.97 2dc5B1 ASN 225 HB2 -0.10 0.45 0.16 -0.04 2.88 3.34 2dc5B1 ASN 225 HB3 -0.12 -0.07 -0.16 -0.04 2.79 2.40 2dc5B1 ASN 225 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.90 2dc5B1 ASN 225 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.61