============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 5 0.840 123.768 15.333 -6.597 -99.200 -91.000 TYR 6 0.840 121.907 23.234 -11.603 -99.200 -91.000 PHE 44 1.000 119.777 15.029 -3.152 -99.200 -91.000 HIS 51 0.900 113.830 15.505 1.418 -99.200 -91.000 HIS 59 0.900 137.686 15.905 -6.348 -99.200 -91.000 TRP 64 1.040 122.283 19.579 3.926 -99.200 -91.000 TRP6 64 1.020 123.292 17.518 4.529 -99.200 -91.000 TYR 72 0.840 134.169 22.864 0.762 -99.200 -91.000 TYR 77 0.840 138.117 23.992 -4.646 -99.200 -91.000 TYR 84 0.840 134.089 33.144 5.105 -99.200 -91.000 PHE 88 1.000 139.349 37.317 15.763 -99.200 -91.000 HIS 99 0.900 124.720 32.468 11.024 -99.200 -91.000 PHE 100 1.000 119.254 40.863 7.331 -99.200 -91.000 TYR 106 0.840 115.521 32.602 0.231 -99.200 -91.000 TYR 112 0.840 104.135 39.322 0.116 -99.200 -91.000 TYR 113 0.840 107.261 37.794 -2.780 -99.200 -91.000 PHE 114 1.000 110.234 30.496 -2.612 -99.200 -91.000 HIS 118 0.900 106.708 26.125 -3.486 -99.200 -91.000 HIS 122 0.900 93.496 33.420 -1.428 -99.200 -91.000 TRP 137 1.040 114.971 45.117 11.336 -99.200 -91.000 TRP6 137 1.020 114.047 42.962 11.619 -99.200 -91.000 PHE 138 1.000 120.758 44.340 2.728 -99.200 -91.000 TYR 145 0.840 131.146 47.518 7.316 -99.200 -91.000 TRP 147 1.040 131.103 46.405 -2.067 -99.200 -91.000 TRP6 147 1.020 129.685 45.875 -3.890 -99.200 -91.000 HIS 152 0.900 136.590 43.047 1.267 -99.200 -91.000 PHE 153 1.000 130.550 40.931 -4.724 -99.200 -91.000 PHE 170 1.000 109.147 36.490 -6.218 -99.200 -91.000 PHE 172 1.000 108.533 44.568 -0.940 -99.200 -91.000 HIS 175 0.900 110.735 55.881 -3.863 -99.200 -91.000 TYR 177 0.840 112.717 49.197 2.083 -99.200 -91.000 TRP 183 1.040 124.552 45.481 -1.525 -99.200 -91.000 TRP6 183 1.020 122.671 44.065 -1.774 -99.200 -91.000 HIS 194 0.900 133.020 38.017 -12.113 -99.200 -91.000 TYR 196 0.840 122.620 39.845 -11.704 -99.200 -91.000 PHE 211 1.000 104.111 36.211 -6.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5aA1 THR 2 HA -0.04 0.14 0.21 -0.75 4.39 3.94 1r5aA1 THR 2 HB -0.03 -0.05 -0.23 -0.04 4.32 3.96 1r5aA1 THR 2 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 1r5aA1 THR 3 H -0.02 0.52 0.24 -0.55 8.28 8.48 1r5aA1 THR 3 HA 0.11 0.11 0.93 -0.75 4.39 4.78 1r5aA1 THR 3 HB 0.05 -0.00 0.00 -0.04 4.32 4.33 1r5aA1 THR 3 HG23 0.15 0.00 -0.16 -0.04 1.22 1.17 1r5aA1 VAL 4 H 0.04 0.42 0.25 -0.55 8.24 8.40 1r5aA1 VAL 4 HA -0.08 0.28 0.77 -0.75 4.13 4.35 1r5aA1 VAL 4 HB 0.04 -0.07 0.17 -0.04 2.12 2.22 1r5aA1 VAL 4 HG13 -0.31 0.02 -0.11 -0.04 0.97 0.53 1r5aA1 VAL 4 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 1r5aA1 LEU 5 H -0.16 0.50 0.20 -0.55 8.37 8.36 1r5aA1 LEU 5 HA 0.10 0.32 0.90 -0.75 4.35 4.91 1r5aA1 LEU 5 HB2 -0.03 0.05 -0.31 -0.04 1.64 1.32 1r5aA1 LEU 5 HB3 -0.15 -0.07 -0.06 -0.04 1.64 1.32 1r5aA1 LEU 5 HG 0.11 0.05 -0.32 -0.04 1.64 1.44 1r5aA1 LEU 5 HD13 0.09 0.01 -0.21 -0.04 0.93 0.78 1r5aA1 LEU 5 HD23 -0.06 -0.02 -0.19 -0.04 0.89 0.57 1r5aA1 TYR 6 H 0.40 0.61 0.29 -0.55 8.29 9.04 1r5aA1 TYR 6 HA 0.10 0.36 0.84 -0.75 4.56 5.11 1r5aA1 TYR 6 HB2 0.16 -0.08 0.22 -0.04 3.06 3.32 1r5aA1 TYR 6 HB3 -0.14 0.00 0.03 -0.04 2.98 2.83 1r5aA1 TYR 6 HD2 0.05 0.12 -0.05 -0.04 7.15 7.22 1r5aA1 TYR 6 HE2 0.10 -0.00 -0.12 -0.04 6.85 6.78 1r5aA1 TYR 7 H 0.41 0.53 0.24 -0.55 8.29 8.93 1r5aA1 TYR 7 HA 0.05 0.09 0.71 -0.75 4.56 4.66 1r5aA1 TYR 7 HB2 0.03 -0.07 -0.01 -0.04 3.06 2.98 1r5aA1 TYR 7 HB3 0.04 0.05 -0.45 -0.04 2.98 2.57 1r5aA1 TYR 7 HD2 -0.01 0.08 -0.26 -0.04 7.15 6.92 1r5aA1 TYR 7 HE2 -0.02 -0.00 -0.20 -0.04 6.85 6.58 1r5aA1 LEU 8 H -0.06 0.28 0.06 -0.55 8.37 8.10 1r5aA1 LEU 8 HA -0.48 0.15 0.74 -0.75 4.35 4.02 1r5aA1 LEU 8 HB2 -0.11 0.13 -0.02 -0.04 1.64 1.60 1r5aA1 LEU 8 HB3 -0.06 -0.05 0.15 -0.04 1.64 1.63 1r5aA1 LEU 8 HG -0.13 -0.11 -0.12 -0.04 1.64 1.24 1r5aA1 LEU 8 HD13 -0.14 0.03 0.06 -0.04 0.93 0.83 1r5aA1 LEU 8 HD23 -0.04 0.01 0.02 -0.04 0.89 0.83 1r5aA1 PRO 9 HA 0.04 0.09 0.33 -0.51 4.44 4.39 1r5aA1 PRO 9 HB2 -0.07 -0.02 0.09 -0.04 2.28 2.24 1r5aA1 PRO 9 HB3 -0.00 0.12 0.05 -0.04 2.02 2.15 1r5aA1 PRO 9 HG2 -0.11 0.07 0.05 -0.04 2.03 2.00 1r5aA1 PRO 9 HG3 -0.09 0.06 0.03 -0.04 2.03 1.99 1r5aA1 PRO 9 HD2 -0.27 0.09 0.15 -0.04 3.68 3.62 1r5aA1 PRO 9 HD3 -0.82 0.12 0.09 -0.04 3.65 3.00 1r5aA1 ALA 10 H -0.07 0.03 -0.17 -0.55 8.40 7.65 1r5aA1 ALA 10 HA -0.02 0.11 0.40 -0.75 4.34 4.07 1r5aA1 ALA 10 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1r5aA1 SER 11 H -0.01 0.16 -0.31 -0.55 8.46 7.75 1r5aA1 SER 11 HA 0.09 0.12 0.40 -0.75 4.49 4.35 1r5aA1 SER 11 HB2 0.05 -0.01 0.12 -0.04 3.95 4.08 1r5aA1 SER 11 HB3 0.04 0.13 0.20 -0.04 3.93 4.27 1r5aA1 PRO 12 HA 0.04 0.11 0.43 -0.51 4.44 4.51 1r5aA1 PRO 12 HB2 0.05 -0.02 0.10 -0.04 2.28 2.37 1r5aA1 PRO 12 HB3 0.11 0.04 0.03 -0.04 2.02 2.16 1r5aA1 PRO 12 HG2 0.50 0.02 0.09 -0.04 2.03 2.61 1r5aA1 PRO 12 HG3 0.17 0.14 0.11 -0.04 2.03 2.41 1r5aA1 PRO 12 HD2 0.31 0.04 0.23 -0.04 3.68 4.23 1r5aA1 PRO 12 HD3 0.17 0.23 0.24 -0.04 3.65 4.25 1r5aA1 PRO 13 HA -0.08 0.02 0.50 -0.51 4.44 4.37 1r5aA1 PRO 13 HB2 0.05 0.13 0.17 -0.04 2.28 2.59 1r5aA1 PRO 13 HB3 -0.02 -0.11 0.18 -0.04 2.02 2.03 1r5aA1 PRO 13 HG2 0.07 0.14 0.13 -0.04 2.03 2.32 1r5aA1 PRO 13 HG3 -0.20 0.02 0.09 -0.04 2.03 1.90 1r5aA1 PRO 13 HD2 0.11 0.06 0.02 -0.04 3.68 3.83 1r5aA1 PRO 13 HD3 0.10 0.17 0.18 -0.04 3.65 4.06 1r5aA1 CYS 14 H 0.07 0.22 -0.31 -0.55 8.50 7.93 1r5aA1 CYS 14 HA 0.10 0.00 0.45 -0.75 4.58 4.38 1r5aA1 CYS 14 HB2 0.11 0.33 0.09 -0.04 2.97 3.46 1r5aA1 CYS 14 HB3 0.26 -0.02 -0.07 -0.04 2.97 3.10 1r5aA1 ARG 15 H 0.05 0.50 -0.23 -0.55 8.46 8.22 1r5aA1 ARG 15 HA 0.05 0.02 0.34 -0.75 4.34 3.99 1r5aA1 ARG 15 HB2 0.01 0.10 0.07 -0.04 1.90 2.04 1r5aA1 ARG 15 HB3 -0.01 -0.10 -0.06 -0.04 1.80 1.59 1r5aA1 ARG 15 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.61 1r5aA1 ARG 15 HG3 0.03 0.30 -0.08 -0.04 1.67 1.89 1r5aA1 ARG 15 HD2 -0.04 -0.12 -0.01 -0.04 3.22 3.01 1r5aA1 ARG 15 HD3 -0.04 0.06 0.06 -0.04 3.22 3.26 1r5aA1 SER 16 H 0.01 0.35 -0.30 -0.55 8.46 7.98 1r5aA1 SER 16 HA 0.03 0.05 0.37 -0.75 4.49 4.19 1r5aA1 SER 16 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 1r5aA1 SER 16 HB3 -0.00 -0.08 -0.06 -0.04 3.93 3.75 1r5aA1 VAL 17 H 0.03 0.32 -0.17 -0.55 8.24 7.88 1r5aA1 VAL 17 HA 0.03 -0.02 0.22 -0.75 4.13 3.61 1r5aA1 VAL 17 HB 0.05 0.18 0.07 -0.04 2.12 2.38 1r5aA1 VAL 17 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 1r5aA1 VAL 17 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1r5aA1 LEU 18 H 0.03 0.41 -0.29 -0.55 8.37 7.98 1r5aA1 LEU 18 HA -0.01 0.04 0.35 -0.75 4.35 3.98 1r5aA1 LEU 18 HB2 0.03 0.05 0.07 -0.04 1.64 1.74 1r5aA1 LEU 18 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 1r5aA1 LEU 18 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 1r5aA1 LEU 18 HD13 0.16 -0.02 -0.28 -0.04 0.93 0.75 1r5aA1 LEU 18 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1r5aA1 LEU 19 H 0.03 0.57 -0.14 -0.55 8.37 8.29 1r5aA1 LEU 19 HA 0.06 0.11 0.38 -0.75 4.35 4.14 1r5aA1 LEU 19 HB2 0.06 0.19 0.23 -0.04 1.64 2.07 1r5aA1 LEU 19 HB3 0.09 -0.07 -0.04 -0.04 1.64 1.57 1r5aA1 LEU 19 HG 0.11 -0.07 -0.04 -0.04 1.64 1.61 1r5aA1 LEU 19 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.80 1r5aA1 LEU 19 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1r5aA1 LEU 20 H 0.05 0.51 -0.06 -0.55 8.37 8.32 1r5aA1 LEU 20 HA 0.08 -0.03 0.32 -0.75 4.35 3.96 1r5aA1 LEU 20 HB2 0.04 -0.05 0.05 -0.04 1.64 1.63 1r5aA1 LEU 20 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 1r5aA1 LEU 20 HG 0.02 -0.04 -0.06 -0.04 1.64 1.52 1r5aA1 LEU 20 HD13 0.06 0.01 -0.42 -0.04 0.93 0.54 1r5aA1 LEU 20 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1r5aA1 ALA 21 H 0.04 0.62 -0.19 -0.55 8.40 8.32 1r5aA1 ALA 21 HA 0.05 -0.06 0.30 -0.75 4.34 3.87 1r5aA1 ALA 21 HB3 0.01 0.06 0.05 -0.04 1.41 1.50 1r5aA1 LYS 22 H 0.04 0.66 -0.18 -0.55 8.42 8.39 1r5aA1 LYS 22 HA 0.01 -0.02 0.40 -0.75 4.32 3.96 1r5aA1 LYS 22 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 1r5aA1 LYS 22 HB3 0.07 0.18 0.19 -0.04 1.79 2.18 1r5aA1 LYS 22 HG2 0.04 0.02 -0.28 -0.04 1.46 1.20 1r5aA1 LYS 22 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1r5aA1 LYS 22 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1r5aA1 LYS 22 HD3 0.00 -0.10 -0.12 -0.04 1.68 1.42 1r5aA1 LYS 22 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.84 1r5aA1 LYS 22 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1r5aA1 MET 23 H 0.10 0.64 -0.06 -0.55 8.47 8.60 1r5aA1 MET 23 HA 0.34 0.02 0.47 -0.75 4.52 4.60 1r5aA1 MET 23 HB2 0.13 -0.01 0.06 -0.04 2.15 2.29 1r5aA1 MET 23 HB3 0.11 0.04 0.16 -0.04 2.03 2.29 1r5aA1 MET 23 HG2 0.11 -0.05 -0.19 -0.04 2.63 2.45 1r5aA1 MET 23 HG3 0.26 0.02 0.04 -0.04 2.56 2.84 1r5aA1 MET 23 HE3 -0.80 -0.00 -0.05 -0.04 2.10 1.21 1r5aA1 ILE 24 H 0.07 0.65 -0.07 -0.55 8.25 8.35 1r5aA1 ILE 24 HA 0.06 0.14 0.85 -0.75 4.18 4.48 1r5aA1 ILE 24 HB 0.07 0.08 0.06 -0.04 1.89 2.06 1r5aA1 ILE 24 HG12 0.07 0.15 -0.17 -0.04 1.49 1.51 1r5aA1 ILE 24 HG13 0.07 0.03 -0.25 -0.04 1.21 1.02 1r5aA1 ILE 24 HG23 0.07 -0.05 -0.10 -0.04 0.93 0.81 1r5aA1 ILE 24 HD13 0.10 -0.03 -0.32 -0.04 0.88 0.59 1r5aA1 GLY 25 H 0.03 0.30 -0.54 -0.55 8.43 7.67 1r5aA1 GLY 25 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 1r5aA1 GLY 25 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 1r5aA1 VAL 26 H 0.00 0.47 -0.09 -0.55 8.24 8.07 1r5aA1 VAL 26 HA -0.14 0.12 0.67 -0.75 4.13 4.03 1r5aA1 VAL 26 HB 0.01 -0.11 0.08 -0.04 2.12 2.06 1r5aA1 VAL 26 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.63 1r5aA1 VAL 26 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1r5aA1 GLU 27 H -0.10 0.21 0.13 -0.55 8.60 8.29 1r5aA1 GLU 27 HA -0.05 0.03 0.43 -0.75 4.29 3.95 1r5aA1 GLU 27 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 1r5aA1 GLU 27 HB3 -0.07 0.06 0.16 -0.04 1.99 2.10 1r5aA1 GLU 27 HG2 -0.04 0.05 -0.09 -0.04 2.34 2.22 1r5aA1 GLU 27 HG3 -0.05 -0.02 -0.60 -0.04 2.34 1.63 1r5aA1 LEU 28 H -0.06 0.15 0.15 -0.55 8.37 8.06 1r5aA1 LEU 28 HA -0.06 0.27 1.09 -0.75 4.35 4.90 1r5aA1 LEU 28 HB2 -0.11 -0.06 0.04 -0.04 1.64 1.47 1r5aA1 LEU 28 HB3 -0.12 -0.01 -0.16 -0.04 1.64 1.30 1r5aA1 LEU 28 HG -0.05 0.20 -0.20 -0.04 1.64 1.55 1r5aA1 LEU 28 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1r5aA1 LEU 28 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.61 1r5aA1 ASP 29 H -0.07 0.66 0.08 -0.55 8.40 8.53 1r5aA1 ASP 29 HA -0.07 0.08 0.66 -0.75 4.63 4.55 1r5aA1 ASP 29 HB2 -0.06 0.03 -0.08 -0.04 2.71 2.57 1r5aA1 ASP 29 HB3 -0.07 -0.02 -0.05 -0.04 2.70 2.52 1r5aA1 LEU 30 H -0.11 0.20 0.04 -0.55 8.37 7.96 1r5aA1 LEU 30 HA -0.22 0.18 0.65 -0.75 4.35 4.20 1r5aA1 LEU 30 HB2 -0.09 -0.00 0.06 -0.04 1.64 1.57 1r5aA1 LEU 30 HB3 -0.22 -0.06 -0.08 -0.04 1.64 1.24 1r5aA1 LEU 30 HG -0.21 0.11 -0.14 -0.04 1.64 1.36 1r5aA1 LEU 30 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.60 1r5aA1 LEU 30 HD23 -0.71 0.00 -0.16 -0.04 0.89 -0.03 1r5aA1 LYS 31 H -0.05 0.51 0.23 -0.55 8.42 8.57 1r5aA1 LYS 31 HA -0.02 0.14 0.84 -0.75 4.32 4.52 1r5aA1 LYS 31 HB2 -0.52 -0.04 0.09 -0.04 1.87 1.36 1r5aA1 LYS 31 HB3 -0.14 0.02 -0.01 -0.04 1.79 1.62 1r5aA1 LYS 31 HG2 -0.14 0.05 -0.11 -0.04 1.46 1.22 1r5aA1 LYS 31 HG3 -0.28 0.04 -0.43 -0.04 1.46 0.76 1r5aA1 LYS 31 HD2 -1.13 -0.04 -0.13 -0.04 1.69 0.35 1r5aA1 LYS 31 HD3 -0.26 -0.01 -0.08 -0.04 1.68 1.29 1r5aA1 LYS 31 HE2 -0.15 0.02 -0.10 -0.04 2.99 2.72 1r5aA1 LYS 31 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1r5aA1 VAL 32 H 0.08 0.15 0.07 -0.55 8.24 8.00 1r5aA1 VAL 32 HA -0.09 0.26 0.57 -0.75 4.13 4.11 1r5aA1 VAL 32 HB -0.04 -0.01 0.11 -0.04 2.12 2.14 1r5aA1 VAL 32 HG13 -0.20 -0.02 -0.06 -0.04 0.97 0.65 1r5aA1 VAL 32 HG23 -0.04 0.01 0.00 -0.04 0.95 0.87 1r5aA1 LEU 33 H -0.11 0.69 0.28 -0.55 8.37 8.68 1r5aA1 LEU 33 HA -0.09 0.17 0.82 -0.75 4.35 4.51 1r5aA1 LEU 33 HB2 -0.07 0.05 -0.06 -0.04 1.64 1.52 1r5aA1 LEU 33 HB3 -0.14 -0.08 0.02 -0.04 1.64 1.40 1r5aA1 LEU 33 HG -0.31 -0.12 -0.31 -0.04 1.64 0.86 1r5aA1 LEU 33 HD13 -0.16 0.04 -0.13 -0.04 0.93 0.63 1r5aA1 LEU 33 HD23 -1.10 0.01 -0.17 -0.04 0.89 -0.41 1r5aA1 ASN 34 H -0.07 0.27 -0.03 -0.55 8.53 8.15 1r5aA1 ASN 34 HA -0.08 0.09 0.54 -0.75 4.76 4.56 1r5aA1 ASN 34 HB2 -0.06 0.11 0.10 -0.04 2.88 2.99 1r5aA1 ASN 34 HB3 -0.06 0.01 0.20 -0.04 2.79 2.91 1r5aA1 ASN 34 HD21 -0.04 0.08 0.01 -0.04 7.03 7.04 1r5aA1 ASN 34 HD22 -0.05 0.05 0.03 -0.04 7.74 7.73 1r5aA1 ILE 35 H -0.06 0.40 0.32 -0.55 8.25 8.36 1r5aA1 ILE 35 HA -0.06 -0.06 0.39 -0.75 4.18 3.70 1r5aA1 ILE 35 HB -0.03 0.00 0.14 -0.04 1.89 1.96 1r5aA1 ILE 35 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 1r5aA1 ILE 35 HG13 -0.05 0.24 0.07 -0.04 1.21 1.43 1r5aA1 ILE 35 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 1r5aA1 ILE 35 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 1r5aA1 MET 36 H -0.05 0.02 -0.18 -0.55 8.47 7.70 1r5aA1 MET 36 HA -0.07 0.19 0.45 -0.75 4.52 4.33 1r5aA1 MET 36 HB2 -0.05 0.00 0.10 -0.04 2.15 2.16 1r5aA1 MET 36 HB3 -0.05 -0.08 0.06 -0.04 2.03 1.91 1r5aA1 MET 36 HG2 -0.04 0.01 -0.12 -0.04 2.63 2.43 1r5aA1 MET 36 HG3 -0.05 0.08 0.07 -0.04 2.56 2.62 1r5aA1 MET 36 HE3 -0.03 0.03 0.03 -0.04 2.10 2.09 1r5aA1 GLU 37 H -0.05 0.05 -0.25 -0.55 8.60 7.81 1r5aA1 GLU 37 HA -0.04 0.18 0.57 -0.75 4.29 4.25 1r5aA1 GLU 37 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.02 1r5aA1 GLU 37 HB3 -0.04 0.04 0.13 -0.04 1.99 2.08 1r5aA1 GLU 37 HG2 -0.03 0.07 -0.03 -0.04 2.34 2.31 1r5aA1 GLU 37 HG3 -0.04 -0.13 0.02 -0.04 2.34 2.14 1r5aA1 GLY 38 H -0.05 0.15 -0.82 -0.55 8.43 7.16 1r5aA1 GLY 38 HA2 -0.06 0.10 0.28 -0.51 4.01 3.82 1r5aA1 GLY 38 HA3 -0.06 0.13 0.37 -0.51 4.01 3.94 1r5aA1 GLU 39 H -0.07 0.44 -0.13 -0.55 8.60 8.29 1r5aA1 GLU 39 HA -0.06 0.13 0.33 -0.75 4.29 3.94 1r5aA1 GLU 39 HB2 -0.10 -0.12 -0.13 -0.04 2.09 1.69 1r5aA1 GLU 39 HB3 -0.08 0.03 -0.01 -0.04 1.99 1.89 1r5aA1 GLU 39 HG2 -0.04 0.07 -0.01 -0.04 2.34 2.31 1r5aA1 GLU 39 HG3 -0.05 0.06 0.01 -0.04 2.34 2.31 1r5aA1 GLN 40 H -0.10 0.07 -0.39 -0.55 8.47 7.51 1r5aA1 GLN 40 HA -0.27 0.06 0.36 -0.75 4.36 3.75 1r5aA1 GLN 40 HB2 0.07 0.04 -0.10 -0.04 2.15 2.12 1r5aA1 GLN 40 HB3 -0.11 -0.14 -0.08 -0.04 2.02 1.65 1r5aA1 GLN 40 HG2 0.00 0.08 -0.41 -0.04 2.40 2.03 1r5aA1 GLN 40 HG3 0.19 0.24 0.01 -0.04 2.39 2.79 1r5aA1 GLN 40 HE21 -0.02 0.11 0.06 -0.04 6.97 7.08 1r5aA1 GLN 40 HE22 0.07 0.08 0.01 -0.04 7.69 7.80 1r5aA1 LEU 41 H -0.08 0.34 -0.50 -0.55 8.37 7.58 1r5aA1 LEU 41 HA -0.23 0.16 0.53 -0.75 4.35 4.06 1r5aA1 LEU 41 HB2 -0.10 0.14 0.06 -0.04 1.64 1.70 1r5aA1 LEU 41 HB3 -0.15 -0.04 0.10 -0.04 1.64 1.51 1r5aA1 LEU 41 HG -0.13 -0.07 0.00 -0.04 1.64 1.40 1r5aA1 LEU 41 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 1r5aA1 LEU 41 HD23 -0.51 0.00 -0.13 -0.04 0.89 0.21 1r5aA1 LYS 42 H -0.02 0.30 -0.34 -0.55 8.42 7.80 1r5aA1 LYS 42 HA -0.02 0.13 0.45 -0.75 4.32 4.13 1r5aA1 LYS 42 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 1r5aA1 LYS 42 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 1r5aA1 LYS 42 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 1r5aA1 LYS 42 HG3 -0.03 0.05 0.06 -0.04 1.46 1.49 1r5aA1 LYS 42 HD2 -0.02 0.02 0.06 -0.04 1.69 1.72 1r5aA1 LYS 42 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.62 1r5aA1 LYS 42 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1r5aA1 LYS 42 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1r5aA1 PRO 43 HA -0.02 0.12 0.37 -0.51 4.44 4.41 1r5aA1 PRO 43 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.28 1r5aA1 PRO 43 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1r5aA1 PRO 43 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1r5aA1 PRO 43 HG3 -0.02 0.10 0.13 -0.04 2.03 2.20 1r5aA1 PRO 43 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1r5aA1 PRO 43 HD3 -0.02 0.21 0.26 -0.04 3.65 4.06 1r5aA1 ASP 44 H 0.01 0.12 -0.19 -0.55 8.40 7.80 1r5aA1 ASP 44 HA -0.01 0.14 0.46 -0.75 4.63 4.46 1r5aA1 ASP 44 HB2 0.04 -0.00 0.01 -0.04 2.71 2.72 1r5aA1 ASP 44 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1r5aA1 PHE 45 H 0.10 0.41 -0.24 -0.55 8.34 8.05 1r5aA1 PHE 45 HA -0.19 0.10 0.68 -0.75 4.62 4.45 1r5aA1 PHE 45 HB2 -0.13 -0.06 0.02 -0.04 3.15 2.94 1r5aA1 PHE 45 HB3 -0.11 0.27 0.06 -0.04 3.06 3.24 1r5aA1 PHE 45 HD2 -0.36 0.22 -0.02 -0.04 7.28 7.08 1r5aA1 PHE 45 HE2 -0.46 -0.04 -0.25 -0.04 7.38 6.59 1r5aA1 PHE 45 HZ -0.13 0.15 -0.11 -0.04 7.32 7.19 1r5aA1 VAL 46 H 0.01 0.52 -0.06 -0.55 8.24 8.16 1r5aA1 VAL 46 HA -0.18 0.20 0.32 -0.75 4.13 3.72 1r5aA1 VAL 46 HB -0.04 -0.01 -0.06 -0.04 2.12 1.97 1r5aA1 VAL 46 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1r5aA1 VAL 46 HG23 -0.02 0.08 -0.13 -0.04 0.95 0.84 1r5aA1 GLU 47 H -0.09 0.17 -0.63 -0.55 8.60 7.51 1r5aA1 GLU 47 HA -0.08 0.05 0.44 -0.75 4.29 3.95 1r5aA1 GLU 47 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 1r5aA1 GLU 47 HB3 -0.05 -0.04 -0.08 -0.04 1.99 1.79 1r5aA1 GLU 47 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.22 1r5aA1 GLU 47 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.23 1r5aA1 LEU 48 H -0.24 0.10 -0.60 -0.55 8.37 7.08 1r5aA1 LEU 48 HA -0.13 0.03 0.47 -0.75 4.35 3.97 1r5aA1 LEU 48 HB2 -0.19 0.10 0.19 -0.04 1.64 1.70 1r5aA1 LEU 48 HB3 -0.62 0.11 0.21 -0.04 1.64 1.30 1r5aA1 LEU 48 HG -0.19 -0.03 -0.14 -0.04 1.64 1.23 1r5aA1 LEU 48 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1r5aA1 LEU 48 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1r5aA1 ASN 49 H -0.68 0.82 0.01 -0.55 8.53 8.14 1r5aA1 ASN 49 HA -0.85 0.17 0.76 -0.75 4.76 4.08 1r5aA1 ASN 49 HB2 -0.83 0.03 -0.16 -0.04 2.88 1.87 1r5aA1 ASN 49 HB3 -1.26 0.03 0.08 -0.04 2.79 1.60 1r5aA1 ASN 49 HD21 -1.39 -0.05 -0.13 -0.04 7.03 5.42 1r5aA1 ASN 49 HD22 -0.58 0.22 -0.02 -0.04 7.74 7.31 1r5aA1 PRO 50 HA -0.16 0.24 0.42 -0.51 4.44 4.43 1r5aA1 PRO 50 HB2 -0.08 -0.08 0.07 -0.04 2.28 2.15 1r5aA1 PRO 50 HB3 -0.05 0.03 0.07 -0.04 2.02 2.02 1r5aA1 PRO 50 HG2 0.08 -0.01 0.05 -0.04 2.03 2.12 1r5aA1 PRO 50 HG3 -0.05 0.13 0.04 -0.04 2.03 2.10 1r5aA1 PRO 50 HD2 -0.50 -0.01 0.14 -0.04 3.68 3.27 1r5aA1 PRO 50 HD3 -0.21 0.33 0.02 -0.04 3.65 3.74 1r5aA1 GLN 51 H -0.55 0.07 -0.19 -0.55 8.47 7.26 1r5aA1 GLN 51 HA -0.37 0.12 0.39 -0.75 4.36 3.75 1r5aA1 GLN 51 HB2 -0.09 -0.01 0.03 -0.04 2.15 2.04 1r5aA1 GLN 51 HB3 -0.52 -0.05 -0.06 -0.04 2.02 1.35 1r5aA1 GLN 51 HG2 -0.19 -0.02 -0.04 -0.04 2.40 2.10 1r5aA1 GLN 51 HG3 -0.18 0.05 0.05 -0.04 2.39 2.27 1r5aA1 GLN 51 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.96 1r5aA1 GLN 51 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1r5aA1 HIS 52 H -0.47 0.61 -0.78 -0.55 8.41 7.22 1r5aA1 HIS 52 HA -0.36 0.00 0.22 -0.75 4.63 3.74 1r5aA1 HIS 52 HB2 0.14 0.06 0.03 -0.04 3.26 3.45 1r5aA1 HIS 52 HB3 -0.10 0.07 0.01 -0.04 3.20 3.14 1r5aA1 HIS 52 HD2 -0.07 0.14 -0.04 -0.04 6.97 6.95 1r5aA1 HIS 52 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 1r5aA1 CYS 53 H -0.25 0.06 -0.20 -0.55 8.50 7.56 1r5aA1 CYS 53 HA 0.13 0.19 0.90 -0.75 4.58 5.04 1r5aA1 CYS 53 HB2 0.06 -0.05 0.05 -0.04 2.97 3.00 1r5aA1 CYS 53 HB3 -0.05 0.18 -0.14 -0.04 2.97 2.93 1r5aA1 ILE 54 H 0.11 0.23 0.15 -0.55 8.25 8.20 1r5aA1 ILE 54 HA 0.21 0.16 0.65 -0.75 4.18 4.44 1r5aA1 ILE 54 HB 0.15 0.06 0.07 -0.04 1.89 2.12 1r5aA1 ILE 54 HG12 0.07 0.01 0.04 -0.04 1.49 1.57 1r5aA1 ILE 54 HG13 0.09 -0.01 -0.10 -0.04 1.21 1.15 1r5aA1 ILE 54 HG23 0.06 0.00 -0.33 -0.04 0.93 0.63 1r5aA1 ILE 54 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 1r5aA1 PRO 55 HA 0.20 0.33 0.52 -0.51 4.44 4.98 1r5aA1 PRO 55 HB2 0.14 0.10 -0.09 -0.04 2.28 2.39 1r5aA1 PRO 55 HB3 0.14 0.01 0.06 -0.04 2.02 2.19 1r5aA1 PRO 55 HG2 0.12 -0.10 -0.00 -0.04 2.03 2.00 1r5aA1 PRO 55 HG3 0.08 0.14 -0.07 -0.04 2.03 2.14 1r5aA1 PRO 55 HD2 0.10 -0.02 0.18 -0.04 3.68 3.89 1r5aA1 PRO 55 HD3 0.09 -0.01 0.06 -0.04 3.65 3.75 1r5aA1 THR 56 H 0.29 0.43 0.31 -0.55 8.28 8.76 1r5aA1 THR 56 HA 0.30 0.17 0.96 -0.75 4.39 5.07 1r5aA1 THR 56 HB 0.45 -0.08 0.16 -0.04 4.32 4.81 1r5aA1 THR 56 HG23 0.12 -0.00 -0.19 -0.04 1.22 1.11 1r5aA1 MET 57 H 0.19 0.82 0.36 -0.55 8.47 9.30 1r5aA1 MET 57 HA 0.18 0.34 1.12 -0.75 4.52 5.40 1r5aA1 MET 57 HB2 0.09 -0.08 -0.05 -0.04 2.15 2.07 1r5aA1 MET 57 HB3 0.03 -0.00 0.06 -0.04 2.03 2.08 1r5aA1 MET 57 HG2 0.07 -0.02 -0.35 -0.04 2.63 2.29 1r5aA1 MET 57 HG3 0.10 0.07 -0.11 -0.04 2.56 2.58 1r5aA1 MET 57 HE3 -0.48 0.02 -0.16 -0.04 2.10 1.44 1r5aA1 ASP 58 H 0.14 0.60 0.12 -0.55 8.40 8.71 1r5aA1 ASP 58 HA 0.11 0.27 0.58 -0.75 4.63 4.84 1r5aA1 ASP 58 HB2 0.27 0.03 -0.15 -0.04 2.71 2.82 1r5aA1 ASP 58 HB3 0.15 -0.07 0.19 -0.04 2.70 2.93 1r5aA1 ASP 59 H 0.08 0.81 -0.02 -0.55 8.40 8.72 1r5aA1 ASP 59 HA 0.23 0.09 0.84 -0.75 4.63 5.04 1r5aA1 ASP 59 HB2 0.22 -0.04 0.01 -0.04 2.71 2.86 1r5aA1 ASP 59 HB3 0.19 0.03 0.17 -0.04 2.70 3.04 1r5aA1 HIS 60 H 0.14 0.29 0.10 -0.55 8.41 8.39 1r5aA1 HIS 60 HA 0.05 0.04 0.33 -0.75 4.63 4.30 1r5aA1 HIS 60 HB2 0.09 0.16 -0.06 -0.04 3.26 3.42 1r5aA1 HIS 60 HB3 0.06 -0.02 0.21 -0.04 3.20 3.41 1r5aA1 HIS 60 HD2 0.08 -0.12 -0.04 -0.04 6.97 6.85 1r5aA1 HIS 60 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 1r5aA1 GLY 61 H 0.08 0.09 -0.29 -0.55 8.43 7.77 1r5aA1 GLY 61 HA2 0.06 -0.01 0.26 -0.51 4.01 3.81 1r5aA1 GLY 61 HA3 0.07 0.17 0.55 -0.51 4.01 4.30 1r5aA1 LEU 62 H 0.11 0.54 -0.82 -0.55 8.37 7.65 1r5aA1 LEU 62 HA 0.02 0.07 0.55 -0.75 4.35 4.24 1r5aA1 LEU 62 HB2 0.07 0.05 0.07 -0.04 1.64 1.79 1r5aA1 LEU 62 HB3 0.06 0.01 0.16 -0.04 1.64 1.83 1r5aA1 LEU 62 HG -0.25 -0.09 -0.15 -0.04 1.64 1.11 1r5aA1 LEU 62 HD13 -0.06 0.04 -0.05 -0.04 0.93 0.82 1r5aA1 LEU 62 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.94 1r5aA1 VAL 63 H 0.03 0.22 0.28 -0.55 8.24 8.22 1r5aA1 VAL 63 HA 0.08 0.31 0.87 -0.75 4.13 4.64 1r5aA1 VAL 63 HB 0.10 -0.02 0.14 -0.04 2.12 2.30 1r5aA1 VAL 63 HG13 0.20 0.03 -0.07 -0.04 0.97 1.09 1r5aA1 VAL 63 HG23 0.07 0.05 0.02 -0.04 0.95 1.04 1r5aA1 LEU 64 H 0.14 0.54 0.33 -0.55 8.37 8.83 1r5aA1 LEU 64 HA -0.20 0.06 0.54 -0.75 4.35 3.99 1r5aA1 LEU 64 HB2 -0.24 0.17 -0.39 -0.04 1.64 1.15 1r5aA1 LEU 64 HB3 -0.18 -0.07 -0.13 -0.04 1.64 1.22 1r5aA1 LEU 64 HG -0.21 0.01 -0.15 -0.04 1.64 1.26 1r5aA1 LEU 64 HD13 -0.27 -0.00 0.03 -0.04 0.93 0.65 1r5aA1 LEU 64 HD23 -0.36 -0.01 -0.20 -0.04 0.89 0.28 1r5aA1 TRP 65 H -0.49 0.26 0.19 -0.55 7.97 7.39 1r5aA1 TRP 65 HA 0.00 0.16 0.72 -0.75 4.62 4.75 1r5aA1 TRP 65 HB2 0.01 0.06 0.12 -0.04 3.23 3.38 1r5aA1 TRP 65 HB3 -0.01 0.05 -0.00 -0.04 3.23 3.23 1r5aA1 TRP 65 HD1 -0.03 -0.03 -0.19 -0.04 7.22 6.94 1r5aA1 TRP 65 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.05 1r5aA1 TRP 65 HE3 -0.08 -0.04 -0.24 -0.04 7.59 7.19 1r5aA1 TRP 65 HZ2 -0.06 0.00 -0.00 -0.04 7.44 7.33 1r5aA1 TRP 65 HZ3 -0.09 0.16 -0.01 -0.04 7.13 7.15 1r5aA1 TRP 65 HH2 -0.07 0.07 0.03 -0.04 7.19 7.18 1r5aA1 GLU 66 H 0.24 0.33 0.04 -0.55 8.60 8.65 1r5aA1 GLU 66 HA 0.10 0.05 0.36 -0.75 4.29 4.04 1r5aA1 GLU 66 HB2 -0.13 0.49 0.86 -0.04 2.09 3.27 1r5aA1 GLU 66 HB3 -0.06 -0.18 0.17 -0.04 1.99 1.88 1r5aA1 GLU 66 HG2 0.02 0.00 -0.26 -0.04 2.34 2.07 1r5aA1 GLU 66 HG3 -0.11 0.04 0.03 -0.04 2.34 2.25 1r5aA1 SER 67 H 0.05 0.23 0.13 -0.55 8.46 8.32 1r5aA1 SER 67 HA 0.04 0.09 0.33 -0.75 4.49 4.19 1r5aA1 SER 67 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 1r5aA1 SER 67 HB3 0.02 0.05 0.19 -0.04 3.93 4.14 1r5aA1 ARG 68 H -0.04 0.11 -0.21 -0.55 8.46 7.77 1r5aA1 ARG 68 HA -0.05 0.06 0.43 -0.75 4.34 4.02 1r5aA1 ARG 68 HB2 -0.07 0.05 0.02 -0.04 1.90 1.86 1r5aA1 ARG 68 HB3 -0.05 0.02 0.07 -0.04 1.80 1.80 1r5aA1 ARG 68 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.61 1r5aA1 ARG 68 HG3 -0.07 -0.08 0.06 -0.04 1.67 1.53 1r5aA1 ARG 68 HD2 -0.08 0.02 0.05 -0.04 3.22 3.17 1r5aA1 ARG 68 HD3 -0.04 0.06 0.13 -0.04 3.22 3.33 1r5aA1 VAL 69 H -0.05 0.44 -0.17 -0.55 8.24 7.91 1r5aA1 VAL 69 HA -0.06 0.06 0.56 -0.75 4.13 3.94 1r5aA1 VAL 69 HB -0.10 0.21 0.05 -0.04 2.12 2.24 1r5aA1 VAL 69 HG13 -0.09 -0.00 -0.05 -0.04 0.97 0.78 1r5aA1 VAL 69 HG23 -0.10 -0.02 0.03 -0.04 0.95 0.82 1r5aA1 ILE 70 H -0.01 0.40 -0.29 -0.55 8.25 7.79 1r5aA1 ILE 70 HA 0.06 0.06 0.32 -0.75 4.18 3.86 1r5aA1 ILE 70 HB 0.04 0.12 -0.00 -0.04 1.89 2.00 1r5aA1 ILE 70 HG12 -0.00 0.04 -0.25 -0.04 1.49 1.24 1r5aA1 ILE 70 HG13 0.00 0.04 -0.41 -0.04 1.21 0.81 1r5aA1 ILE 70 HG23 0.09 -0.00 -0.15 -0.04 0.93 0.82 1r5aA1 ILE 70 HD13 0.10 -0.01 -0.30 -0.04 0.88 0.64 1r5aA1 LEU 71 H -0.02 0.31 -0.30 -0.55 8.37 7.81 1r5aA1 LEU 71 HA -0.00 0.05 0.31 -0.75 4.35 3.96 1r5aA1 LEU 71 HB2 -0.10 0.09 0.13 -0.04 1.64 1.72 1r5aA1 LEU 71 HB3 -0.08 -0.05 -0.02 -0.04 1.64 1.44 1r5aA1 LEU 71 HG -0.03 0.25 -0.03 -0.04 1.64 1.80 1r5aA1 LEU 71 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 1r5aA1 LEU 71 HD23 0.00 -0.03 -0.22 -0.04 0.89 0.60 1r5aA1 SER 72 H -0.17 0.38 -0.12 -0.55 8.46 8.00 1r5aA1 SER 72 HA -0.62 -0.01 0.28 -0.75 4.49 3.39 1r5aA1 SER 72 HB2 -0.54 0.00 0.01 -0.04 3.95 3.38 1r5aA1 SER 72 HB3 -0.51 -0.02 0.10 -0.04 3.93 3.46 1r5aA1 TYR 73 H 0.06 0.50 -0.31 -0.55 8.29 7.99 1r5aA1 TYR 73 HA -0.05 0.02 0.34 -0.75 4.56 4.12 1r5aA1 TYR 73 HB2 -0.05 0.03 0.06 -0.04 3.06 3.05 1r5aA1 TYR 73 HB3 -0.03 0.00 0.14 -0.04 2.98 3.05 1r5aA1 TYR 73 HD2 -0.00 -0.02 -0.08 -0.04 7.15 7.01 1r5aA1 TYR 73 HE2 0.04 0.01 -0.08 -0.04 6.85 6.77 1r5aA1 LEU 74 H 0.21 0.66 -0.00 -0.55 8.37 8.69 1r5aA1 LEU 74 HA -0.03 0.01 0.29 -0.75 4.35 3.86 1r5aA1 LEU 74 HB2 0.09 0.08 0.08 -0.04 1.64 1.85 1r5aA1 LEU 74 HB3 0.16 -0.02 -0.09 -0.04 1.64 1.64 1r5aA1 LEU 74 HG 0.29 0.06 0.05 -0.04 1.64 1.99 1r5aA1 LEU 74 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.87 1r5aA1 LEU 74 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.13 1r5aA1 VAL 75 H -0.04 0.54 -0.44 -0.55 8.24 7.74 1r5aA1 VAL 75 HA 0.01 -0.01 0.39 -0.75 4.13 3.76 1r5aA1 VAL 75 HB -0.06 0.17 0.04 -0.04 2.12 2.24 1r5aA1 VAL 75 HG13 0.10 -0.04 -0.21 -0.04 0.97 0.79 1r5aA1 VAL 75 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1r5aA1 SER 76 H -0.13 0.57 -0.04 -0.55 8.46 8.31 1r5aA1 SER 76 HA -0.04 0.03 0.55 -0.75 4.49 4.27 1r5aA1 SER 76 HB2 -0.17 0.06 0.14 -0.04 3.95 3.94 1r5aA1 SER 76 HB3 -0.08 -0.07 0.04 -0.04 3.93 3.78 1r5aA1 ALA 77 H -0.47 0.46 -0.15 -0.55 8.40 7.70 1r5aA1 ALA 77 HA -0.50 0.10 0.69 -0.75 4.34 3.87 1r5aA1 ALA 77 HB3 -1.18 -0.03 0.00 -0.04 1.41 0.16 1r5aA1 TYR 78 H -0.23 0.48 0.02 -0.55 8.29 8.00 1r5aA1 TYR 78 HA -0.04 0.20 0.90 -0.75 4.56 4.86 1r5aA1 TYR 78 HB2 -0.02 -0.01 -0.04 -0.04 3.06 2.94 1r5aA1 TYR 78 HB3 -0.02 0.01 0.10 -0.04 2.98 3.03 1r5aA1 TYR 78 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.07 1r5aA1 TYR 78 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.70 1r5aA1 GLY 79 H -0.03 0.26 -0.02 -0.55 8.43 8.10 1r5aA1 GLY 79 HA2 0.05 -0.04 0.44 -0.51 4.01 3.96 1r5aA1 GLY 79 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 1r5aA1 LYS 80 H 0.04 -0.04 0.08 -0.55 8.42 7.93 1r5aA1 LYS 80 HA 0.02 0.22 0.68 -0.75 4.32 4.48 1r5aA1 LYS 80 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 1r5aA1 LYS 80 HB3 0.02 -0.56 0.30 -0.04 1.79 1.51 1r5aA1 LYS 80 HG2 0.02 0.22 0.09 -0.04 1.46 1.75 1r5aA1 LYS 80 HG3 0.03 0.12 -0.09 -0.04 1.46 1.49 1r5aA1 LYS 80 HD2 0.02 0.03 0.03 -0.04 1.69 1.72 1r5aA1 LYS 80 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1r5aA1 LYS 80 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 1r5aA1 LYS 80 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1r5aA1 ASP 81 H 0.02 0.16 0.16 -0.55 8.40 8.19 1r5aA1 ASP 81 HA 0.00 0.06 0.38 -0.75 4.63 4.32 1r5aA1 ASP 81 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1r5aA1 ASP 81 HB3 0.01 0.02 0.15 -0.04 2.70 2.83 1r5aA1 GLU 82 H 0.03 -0.06 -0.37 -0.55 8.60 7.66 1r5aA1 GLU 82 HA 0.03 0.08 0.44 -0.75 4.29 4.08 1r5aA1 GLU 82 HB2 0.06 -0.06 -0.07 -0.04 2.09 1.98 1r5aA1 GLU 82 HB3 0.06 -0.03 0.05 -0.04 1.99 2.03 1r5aA1 GLU 82 HG2 0.06 0.08 -0.03 -0.04 2.34 2.41 1r5aA1 GLU 82 HG3 0.04 0.00 -0.02 -0.04 2.34 2.32 1r5aA1 ASN 83 H 0.07 0.16 -0.03 -0.55 8.53 8.18 1r5aA1 ASN 83 HA 0.05 0.25 0.63 -0.75 4.76 4.94 1r5aA1 ASN 83 HB2 -0.05 0.17 -0.10 -0.04 2.88 2.86 1r5aA1 ASN 83 HB3 -0.11 -0.03 0.15 -0.04 2.79 2.76 1r5aA1 ASN 83 HD21 -0.01 -0.20 -0.02 -0.04 7.03 6.75 1r5aA1 ASN 83 HD22 -0.01 0.24 0.02 -0.04 7.74 7.95 1r5aA1 LEU 84 H 0.09 0.26 -0.14 -0.55 8.37 8.03 1r5aA1 LEU 84 HA 0.05 0.18 0.62 -0.75 4.35 4.44 1r5aA1 LEU 84 HB2 0.07 0.11 -0.05 -0.04 1.64 1.73 1r5aA1 LEU 84 HB3 0.02 -0.13 0.03 -0.04 1.64 1.52 1r5aA1 LEU 84 HG 0.09 -0.10 -0.07 -0.04 1.64 1.52 1r5aA1 LEU 84 HD13 0.08 0.04 -0.09 -0.04 0.93 0.91 1r5aA1 LEU 84 HD23 0.18 0.07 -0.20 -0.04 0.89 0.89 1r5aA1 TYR 85 H 0.14 0.10 -0.64 -0.55 8.29 7.35 1r5aA1 TYR 85 HA -0.01 0.05 0.53 -0.75 4.56 4.37 1r5aA1 TYR 85 HB2 -0.01 -0.03 -0.32 -0.04 3.06 2.65 1r5aA1 TYR 85 HB3 -0.01 0.08 0.01 -0.04 2.98 3.02 1r5aA1 TYR 85 HD2 -0.02 0.02 0.02 -0.04 7.15 7.13 1r5aA1 TYR 85 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1r5aA1 PRO 86 HA -0.03 -0.01 0.38 -0.51 4.44 4.28 1r5aA1 PRO 86 HB2 -0.09 -0.01 -0.11 -0.04 2.28 2.03 1r5aA1 PRO 86 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 1r5aA1 PRO 86 HG2 0.02 0.02 -0.06 -0.04 2.03 1.97 1r5aA1 PRO 86 HG3 0.22 0.13 -0.00 -0.04 2.03 2.34 1r5aA1 PRO 86 HD2 -0.02 0.08 -0.00 -0.04 3.68 3.70 1r5aA1 PRO 86 HD3 0.09 0.15 -0.24 -0.04 3.65 3.60 1r5aA1 LYS 87 H -0.06 0.11 0.17 -0.55 8.42 8.09 1r5aA1 LYS 87 HA -0.11 0.19 0.46 -0.75 4.32 4.11 1r5aA1 LYS 87 HB2 -0.03 -0.05 0.00 -0.04 1.87 1.75 1r5aA1 LYS 87 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 1r5aA1 LYS 87 HG2 -0.03 -0.09 0.14 -0.04 1.46 1.43 1r5aA1 LYS 87 HG3 -0.02 0.05 0.05 -0.04 1.46 1.49 1r5aA1 LYS 87 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 1r5aA1 LYS 87 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 1r5aA1 LYS 87 HE2 0.00 0.08 -0.02 -0.04 2.99 3.00 1r5aA1 LYS 87 HE3 -0.02 -0.11 0.01 -0.04 2.99 2.84 1r5aA1 ASP 88 H -0.06 0.04 -0.03 -0.55 8.40 7.80 1r5aA1 ASP 88 HA -0.05 0.09 0.45 -0.75 4.63 4.37 1r5aA1 ASP 88 HB2 -0.08 0.10 0.13 -0.04 2.71 2.82 1r5aA1 ASP 88 HB3 -0.10 -0.04 0.12 -0.04 2.70 2.64 1r5aA1 PHE 89 H 0.14 0.20 0.26 -0.55 8.34 8.38 1r5aA1 PHE 89 HA -0.09 0.14 0.38 -0.75 4.62 4.30 1r5aA1 PHE 89 HB2 -0.04 0.02 0.07 -0.04 3.15 3.16 1r5aA1 PHE 89 HB3 -0.05 0.11 0.16 -0.04 3.06 3.25 1r5aA1 PHE 89 HD2 -0.03 0.03 -0.04 -0.04 7.28 7.19 1r5aA1 PHE 89 HE2 -0.02 0.03 0.01 -0.04 7.38 7.36 1r5aA1 PHE 89 HZ -0.02 0.04 0.01 -0.04 7.32 7.31 1r5aA1 ARG 90 H -0.93 0.09 -0.16 -0.55 8.46 6.90 1r5aA1 ARG 90 HA -0.19 0.10 0.38 -0.75 4.34 3.88 1r5aA1 ARG 90 HB2 -0.26 0.00 -0.02 -0.04 1.90 1.58 1r5aA1 ARG 90 HB3 -0.22 0.07 0.06 -0.04 1.80 1.67 1r5aA1 ARG 90 HG2 -0.58 0.08 0.04 -0.04 1.67 1.17 1r5aA1 ARG 90 HG3 -1.55 -0.13 0.10 -0.04 1.67 0.04 1r5aA1 ARG 90 HD2 -0.44 0.02 0.03 -0.04 3.22 2.79 1r5aA1 ARG 90 HD3 -0.32 -0.05 0.02 -0.04 3.22 2.83 1r5aA1 SER 91 H -0.17 0.11 -0.42 -0.55 8.46 7.43 1r5aA1 SER 91 HA -0.08 0.13 0.58 -0.75 4.49 4.37 1r5aA1 SER 91 HB2 -0.08 0.09 0.02 -0.04 3.95 3.94 1r5aA1 SER 91 HB3 -0.06 -0.00 0.03 -0.04 3.93 3.86 1r5aA1 ARG 92 H -0.10 0.71 -0.00 -0.55 8.46 8.51 1r5aA1 ARG 92 HA -0.13 -0.03 0.37 -0.75 4.34 3.79 1r5aA1 ARG 92 HB2 -0.25 0.39 -0.04 -0.04 1.90 1.95 1r5aA1 ARG 92 HB3 -0.07 -0.04 0.06 -0.04 1.80 1.71 1r5aA1 ARG 92 HG2 -0.06 -0.06 -0.17 -0.04 1.67 1.34 1r5aA1 ARG 92 HG3 -0.47 -0.10 -0.00 -0.04 1.67 1.05 1r5aA1 ARG 92 HD2 -0.16 -0.01 -0.05 -0.04 3.22 2.96 1r5aA1 ARG 92 HD3 -0.19 -0.06 -0.06 -0.04 3.22 2.87 1r5aA1 ALA 93 H -0.01 0.59 -0.37 -0.55 8.40 8.06 1r5aA1 ALA 93 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1r5aA1 ALA 93 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1r5aA1 ILE 94 H -0.03 0.34 -0.16 -0.55 8.25 7.85 1r5aA1 ILE 94 HA -0.01 0.00 0.42 -0.75 4.18 3.85 1r5aA1 ILE 94 HB -0.08 0.18 0.22 -0.04 1.89 2.17 1r5aA1 ILE 94 HG12 -0.01 0.16 0.21 -0.04 1.49 1.81 1r5aA1 ILE 94 HG13 0.05 -0.00 0.09 -0.04 1.21 1.32 1r5aA1 ILE 94 HG23 -0.02 -0.04 0.05 -0.04 0.93 0.88 1r5aA1 ILE 94 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 1r5aA1 VAL 95 H -0.03 0.43 -0.19 -0.55 8.24 7.91 1r5aA1 VAL 95 HA -0.00 -0.06 0.39 -0.75 4.13 3.69 1r5aA1 VAL 95 HB 0.08 0.19 0.14 -0.04 2.12 2.48 1r5aA1 VAL 95 HG13 0.15 -0.05 -0.07 -0.04 0.97 0.95 1r5aA1 VAL 95 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 1r5aA1 ASP 96 H 0.05 0.72 -0.11 -0.55 8.40 8.51 1r5aA1 ASP 96 HA 0.13 -0.03 0.46 -0.75 4.63 4.43 1r5aA1 ASP 96 HB2 -0.02 0.13 0.23 -0.04 2.71 3.01 1r5aA1 ASP 96 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 1r5aA1 GLN 97 H -0.03 0.92 0.10 -0.55 8.47 8.91 1r5aA1 GLN 97 HA -0.07 -0.04 0.35 -0.75 4.36 3.86 1r5aA1 GLN 97 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 1r5aA1 GLN 97 HB3 -0.01 0.19 0.19 -0.04 2.02 2.34 1r5aA1 GLN 97 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.32 1r5aA1 GLN 97 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 1r5aA1 GLN 97 HE21 -0.16 -0.00 -0.07 -0.04 6.97 6.70 1r5aA1 GLN 97 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 1r5aA1 ARG 98 H 0.04 0.56 -0.29 -0.55 8.46 8.21 1r5aA1 ARG 98 HA 0.11 0.03 0.53 -0.75 4.34 4.26 1r5aA1 ARG 98 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 1r5aA1 ARG 98 HB3 0.05 -0.10 0.01 -0.04 1.80 1.73 1r5aA1 ARG 98 HG2 0.01 0.28 0.13 -0.04 1.67 2.05 1r5aA1 ARG 98 HG3 0.02 -0.09 -0.12 -0.04 1.67 1.43 1r5aA1 ARG 98 HD2 -0.01 -0.11 0.01 -0.04 3.22 3.07 1r5aA1 ARG 98 HD3 -0.07 -0.07 -0.01 -0.04 3.22 3.02 1r5aA1 LEU 99 H 0.10 0.59 -0.09 -0.55 8.37 8.43 1r5aA1 LEU 99 HA 0.05 -0.03 0.58 -0.75 4.35 4.19 1r5aA1 LEU 99 HB2 0.14 0.21 0.23 -0.04 1.64 2.19 1r5aA1 LEU 99 HB3 0.05 -0.10 0.05 -0.04 1.64 1.59 1r5aA1 LEU 99 HG 0.04 0.07 0.06 -0.04 1.64 1.77 1r5aA1 LEU 99 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1r5aA1 LEU 99 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1r5aA1 HIS 100 H 0.27 0.61 -0.10 -0.55 8.41 8.64 1r5aA1 HIS 100 HA 0.02 0.01 0.54 -0.75 4.63 4.45 1r5aA1 HIS 100 HB2 0.05 0.14 0.10 -0.04 3.26 3.51 1r5aA1 HIS 100 HB3 0.03 -0.02 -0.02 -0.04 3.20 3.15 1r5aA1 HIS 100 HD2 0.02 0.04 -0.06 -0.04 6.97 6.93 1r5aA1 HIS 100 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1r5aA1 PHE 101 H 0.26 0.60 -0.10 -0.55 8.34 8.55 1r5aA1 PHE 101 HA 0.03 0.04 0.37 -0.75 4.62 4.31 1r5aA1 PHE 101 HB2 0.00 0.08 0.14 -0.04 3.15 3.33 1r5aA1 PHE 101 HB3 -0.03 0.17 0.26 -0.04 3.06 3.42 1r5aA1 PHE 101 HD2 -0.08 0.06 0.02 -0.04 7.28 7.23 1r5aA1 PHE 101 HE2 -0.12 0.02 -0.01 -0.04 7.38 7.23 1r5aA1 PHE 101 HZ 0.11 0.10 -0.02 -0.04 7.32 7.47 1r5aA1 ASP 102 H 0.05 0.49 -0.29 -0.55 8.40 8.11 1r5aA1 ASP 102 HA -0.40 -0.11 0.44 -0.75 4.63 3.80 1r5aA1 ASP 102 HB2 -0.07 0.07 0.13 -0.04 2.71 2.80 1r5aA1 ASP 102 HB3 -0.04 0.16 0.18 -0.04 2.70 2.96 1r5aA1 LEU 103 H -0.04 0.50 -0.11 -0.55 8.37 8.17 1r5aA1 LEU 103 HA -0.01 -0.00 0.45 -0.75 4.35 4.04 1r5aA1 LEU 103 HB2 -0.08 -0.06 0.15 -0.04 1.64 1.61 1r5aA1 LEU 103 HB3 -0.09 0.05 0.23 -0.04 1.64 1.79 1r5aA1 LEU 103 HG -0.05 0.07 -0.25 -0.04 1.64 1.37 1r5aA1 LEU 103 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1r5aA1 LEU 103 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 1r5aA1 GLY 104 H -0.02 0.77 0.03 -0.55 8.43 8.66 1r5aA1 GLY 104 HA2 -0.01 0.09 0.52 -0.51 4.01 4.10 1r5aA1 GLY 104 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 1r5aA1 THR 105 H -0.14 0.28 -0.40 -0.55 8.28 7.47 1r5aA1 THR 105 HA -0.01 0.23 1.07 -0.75 4.39 4.92 1r5aA1 THR 105 HB -0.36 0.01 0.22 -0.04 4.32 4.15 1r5aA1 THR 105 HG23 0.40 -0.01 -0.06 -0.04 1.22 1.50 1r5aA1 LEU 106 H -0.78 0.36 0.14 -0.55 8.37 7.54 1r5aA1 LEU 106 HA -0.27 0.06 0.34 -0.75 4.35 3.72 1r5aA1 LEU 106 HB2 -1.05 0.02 0.06 -0.04 1.64 0.63 1r5aA1 LEU 106 HB3 -0.46 -0.07 0.17 -0.04 1.64 1.24 1r5aA1 LEU 106 HG -0.15 0.01 -0.21 -0.04 1.64 1.25 1r5aA1 LEU 106 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 1r5aA1 LEU 106 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.57 1r5aA1 TYR 107 H -0.08 0.49 0.15 -0.55 8.29 8.30 1r5aA1 TYR 107 HA -0.11 0.03 0.42 -0.75 4.56 4.15 1r5aA1 TYR 107 HB2 -0.11 -0.08 0.09 -0.04 3.06 2.92 1r5aA1 TYR 107 HB3 -0.11 0.18 0.13 -0.04 2.98 3.14 1r5aA1 TYR 107 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.05 1r5aA1 TYR 107 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 1r5aA1 GLN 108 H -0.05 0.25 -0.32 -0.55 8.47 7.80 1r5aA1 GLN 108 HA -0.15 0.01 0.39 -0.75 4.36 3.86 1r5aA1 GLN 108 HB2 -0.03 0.22 0.02 -0.04 2.15 2.32 1r5aA1 GLN 108 HB3 -0.06 0.11 -0.12 -0.04 2.02 1.91 1r5aA1 GLN 108 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.37 1r5aA1 GLN 108 HG3 -0.06 -0.06 -0.13 -0.04 2.39 2.10 1r5aA1 GLN 108 HE21 -0.04 -0.00 0.03 -0.04 6.97 6.91 1r5aA1 GLN 108 HE22 -0.08 -0.05 0.05 -0.04 7.69 7.57 1r5aA1 ARG 109 H -0.14 0.59 -0.26 -0.55 8.46 8.10 1r5aA1 ARG 109 HA -0.11 0.00 0.45 -0.75 4.34 3.93 1r5aA1 ARG 109 HB2 -0.14 0.19 0.10 -0.04 1.90 2.00 1r5aA1 ARG 109 HB3 -0.14 -0.10 0.00 -0.04 1.80 1.53 1r5aA1 ARG 109 HG2 -0.07 -0.07 -0.01 -0.04 1.67 1.48 1r5aA1 ARG 109 HG3 -0.06 0.11 0.03 -0.04 1.67 1.71 1r5aA1 ARG 109 HD2 -0.10 -0.01 -0.12 -0.04 3.22 2.95 1r5aA1 ARG 109 HD3 -0.13 -0.10 -0.35 -0.04 3.22 2.59 1r5aA1 VAL 110 H -0.26 0.37 -0.37 -0.55 8.24 7.43 1r5aA1 VAL 110 HA 0.01 0.07 0.57 -0.75 4.13 4.03 1r5aA1 VAL 110 HB -0.47 0.13 0.23 -0.04 2.12 1.97 1r5aA1 VAL 110 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.04 1r5aA1 VAL 110 HG23 -0.05 0.09 0.04 -0.04 0.95 0.98 1r5aA1 VAL 111 H -0.56 0.59 0.04 -0.55 8.24 7.77 1r5aA1 VAL 111 HA -1.02 -0.04 0.46 -0.75 4.13 2.76 1r5aA1 VAL 111 HB -0.42 0.23 0.22 -0.04 2.12 2.10 1r5aA1 VAL 111 HG13 -0.39 -0.02 -0.04 -0.04 0.97 0.49 1r5aA1 VAL 111 HG23 -1.15 0.03 0.07 -0.04 0.95 -0.15 1r5aA1 ASP 112 H -0.20 0.32 -0.27 -0.55 8.40 7.71 1r5aA1 ASP 112 HA -0.08 0.06 0.48 -0.75 4.63 4.34 1r5aA1 ASP 112 HB2 -0.08 0.06 0.14 -0.04 2.71 2.79 1r5aA1 ASP 112 HB3 -0.04 -0.06 0.05 -0.04 2.70 2.60 1r5aA1 TYR 113 H -0.08 0.35 -0.23 -0.55 8.29 7.77 1r5aA1 TYR 113 HA -0.19 0.04 0.68 -0.75 4.56 4.33 1r5aA1 TYR 113 HB2 -0.24 0.08 -0.04 -0.04 3.06 2.82 1r5aA1 TYR 113 HB3 -0.49 0.11 0.14 -0.04 2.98 2.70 1r5aA1 TYR 113 HD2 -0.78 -0.03 0.00 -0.04 7.15 6.31 1r5aA1 TYR 113 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.67 1r5aA1 TYR 114 H -0.11 0.16 -0.35 -0.55 8.29 7.43 1r5aA1 TYR 114 HA -0.43 0.26 1.20 -0.75 4.56 4.83 1r5aA1 TYR 114 HB2 -0.18 0.09 0.11 -0.04 3.06 3.04 1r5aA1 TYR 114 HB3 -0.74 -0.01 -0.07 -0.04 2.98 2.12 1r5aA1 TYR 114 HD2 -1.00 0.06 0.05 -0.04 7.15 6.22 1r5aA1 TYR 114 HE2 -0.19 -0.02 0.00 -0.04 6.85 6.60 1r5aA1 PHE 115 H 0.30 0.23 0.19 -0.55 8.34 8.50 1r5aA1 PHE 115 HA -0.23 0.06 0.35 -0.75 4.62 4.04 1r5aA1 PHE 115 HB2 -0.18 0.21 0.20 -0.04 3.15 3.34 1r5aA1 PHE 115 HB3 -0.64 -0.03 0.03 -0.04 3.06 2.38 1r5aA1 PHE 115 HD2 -0.03 -0.05 0.03 -0.04 7.28 7.18 1r5aA1 PHE 115 HE2 0.15 -0.01 -0.01 -0.04 7.38 7.47 1r5aA1 PHE 115 HZ 0.19 -0.03 0.02 -0.04 7.32 7.46 1r5aA1 PRO 116 HA 0.06 0.06 0.46 -0.51 4.44 4.52 1r5aA1 PRO 116 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1r5aA1 PRO 116 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 1r5aA1 PRO 116 HG2 -0.00 0.22 0.05 -0.04 2.03 2.25 1r5aA1 PRO 116 HG3 0.03 -0.01 0.04 -0.04 2.03 2.04 1r5aA1 PRO 116 HD2 -0.02 0.06 -0.50 -0.04 3.68 3.18 1r5aA1 PRO 116 HD3 0.02 0.38 0.10 -0.04 3.65 4.11 1r5aA1 THR 117 H 0.02 0.32 -0.19 -0.55 8.28 7.88 1r5aA1 THR 117 HA -0.03 -0.19 0.42 -0.75 4.39 3.84 1r5aA1 THR 117 HB -0.05 0.46 -0.02 -0.04 4.32 4.66 1r5aA1 THR 117 HG23 0.08 0.09 -0.04 -0.04 1.22 1.31 1r5aA1 ILE 118 H 0.03 0.14 -0.61 -0.55 8.25 7.26 1r5aA1 ILE 118 HA 0.05 0.26 0.54 -0.75 4.18 4.27 1r5aA1 ILE 118 HB -0.19 -0.11 0.09 -0.04 1.89 1.64 1r5aA1 ILE 118 HG12 0.23 0.06 -0.11 -0.04 1.49 1.63 1r5aA1 ILE 118 HG13 0.40 0.10 -0.10 -0.04 1.21 1.58 1r5aA1 ILE 118 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.61 1r5aA1 ILE 118 HD13 -0.09 -0.05 -0.16 -0.04 0.88 0.54 1r5aA1 HIS 119 H 0.06 0.26 -0.13 -0.55 8.41 8.05 1r5aA1 HIS 119 HA -0.01 0.14 0.95 -0.75 4.63 4.96 1r5aA1 HIS 119 HB2 0.05 0.00 0.17 -0.04 3.26 3.45 1r5aA1 HIS 119 HB3 0.03 -0.08 0.05 -0.04 3.20 3.16 1r5aA1 HIS 119 HD2 0.11 -0.04 -0.06 -0.04 6.97 6.94 1r5aA1 HIS 119 HE1 -0.13 -0.07 -0.03 -0.04 7.75 7.47 1r5aA1 LEU 120 H 0.07 0.81 0.27 -0.55 8.37 8.97 1r5aA1 LEU 120 HA 0.03 0.19 0.84 -0.75 4.35 4.65 1r5aA1 LEU 120 HB2 0.04 -0.07 0.03 -0.04 1.64 1.60 1r5aA1 LEU 120 HB3 0.03 -0.02 0.15 -0.04 1.64 1.75 1r5aA1 LEU 120 HG 0.12 -0.09 -0.31 -0.04 1.64 1.32 1r5aA1 LEU 120 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.90 1r5aA1 LEU 120 HD23 0.04 0.12 -0.08 -0.04 0.89 0.92 1r5aA1 GLY 121 H -0.00 0.28 -0.06 -0.55 8.43 8.10 1r5aA1 GLY 121 HA2 -0.08 0.33 0.48 -0.51 4.01 4.23 1r5aA1 GLY 121 HA3 -0.08 -0.02 0.41 -0.51 4.01 3.82 1r5aA1 ALA 122 H -0.02 -0.01 -0.48 -0.55 8.40 7.35 1r5aA1 ALA 122 HA -0.04 0.05 0.32 -0.75 4.34 3.93 1r5aA1 ALA 122 HB3 0.03 -0.04 -0.12 -0.04 1.41 1.25 1r5aA1 HIS 123 H 0.24 0.04 0.14 -0.55 8.41 8.29 1r5aA1 HIS 123 HA -0.02 0.21 0.73 -0.75 4.63 4.79 1r5aA1 HIS 123 HB2 0.00 -0.05 0.05 -0.04 3.26 3.23 1r5aA1 HIS 123 HB3 0.00 0.01 0.12 -0.04 3.20 3.28 1r5aA1 HIS 123 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 1r5aA1 HIS 123 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 1r5aA1 LEU 124 H 0.06 0.13 0.16 -0.55 8.37 8.17 1r5aA1 LEU 124 HA -0.06 0.12 0.44 -0.75 4.35 4.10 1r5aA1 LEU 124 HB2 0.11 -0.07 0.08 -0.04 1.64 1.72 1r5aA1 LEU 124 HB3 0.13 -0.00 0.03 -0.04 1.64 1.75 1r5aA1 LEU 124 HG 0.01 0.01 0.11 -0.04 1.64 1.74 1r5aA1 LEU 124 HD13 0.16 0.00 0.03 -0.04 0.93 1.08 1r5aA1 LEU 124 HD23 -0.18 0.05 0.03 -0.04 0.89 0.75 1r5aA1 ASP 125 H 0.16 0.24 0.18 -0.55 8.40 8.43 1r5aA1 ASP 125 HA 0.07 0.15 0.83 -0.75 4.63 4.93 1r5aA1 ASP 125 HB2 0.06 0.19 0.09 -0.04 2.71 3.02 1r5aA1 ASP 125 HB3 0.10 -0.03 0.21 -0.04 2.70 2.94 1r5aA1 GLN 126 H 0.05 0.27 0.14 -0.55 8.47 8.39 1r5aA1 GLN 126 HA 0.03 0.12 0.37 -0.75 4.36 4.13 1r5aA1 GLN 126 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 1r5aA1 GLN 126 HB3 0.01 -0.05 0.13 -0.04 2.02 2.08 1r5aA1 GLN 126 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.19 1r5aA1 GLN 126 HG3 0.00 0.04 0.05 -0.04 2.39 2.44 1r5aA1 GLN 126 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1r5aA1 GLN 126 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1r5aA1 THR 127 H 0.01 0.13 -0.08 -0.55 8.28 7.79 1r5aA1 THR 127 HA -0.03 0.10 0.47 -0.75 4.39 4.18 1r5aA1 THR 127 HB -0.01 0.05 0.06 -0.04 4.32 4.37 1r5aA1 THR 127 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1r5aA1 LYS 128 H 0.01 0.10 -0.26 -0.55 8.42 7.71 1r5aA1 LYS 128 HA -0.05 0.04 0.45 -0.75 4.32 4.01 1r5aA1 LYS 128 HB2 0.10 0.08 0.13 -0.04 1.87 2.14 1r5aA1 LYS 128 HB3 0.04 0.04 -0.02 -0.04 1.79 1.82 1r5aA1 LYS 128 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1r5aA1 LYS 128 HG3 0.02 -0.10 0.03 -0.04 1.46 1.37 1r5aA1 LYS 128 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 1r5aA1 LYS 128 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 1r5aA1 LYS 128 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1r5aA1 LYS 128 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 1r5aA1 LYS 129 H -0.18 0.33 -0.46 -0.55 8.42 7.56 1r5aA1 LYS 129 HA -0.93 0.13 0.67 -0.75 4.32 3.44 1r5aA1 LYS 129 HB2 -0.88 0.06 0.08 -0.04 1.87 1.09 1r5aA1 LYS 129 HB3 -0.28 0.11 0.11 -0.04 1.79 1.68 1r5aA1 LYS 129 HG2 -0.18 -0.09 0.06 -0.04 1.46 1.22 1r5aA1 LYS 129 HG3 -1.25 0.05 0.07 -0.04 1.46 0.29 1r5aA1 LYS 129 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 1r5aA1 LYS 129 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1r5aA1 LYS 129 HE2 -0.10 0.04 -0.04 -0.04 2.99 2.85 1r5aA1 LYS 129 HE3 -0.11 -0.04 -0.05 -0.04 2.99 2.75 1r5aA1 ALA 130 H -0.13 0.35 -0.09 -0.55 8.40 7.98 1r5aA1 ALA 130 HA -0.05 0.07 0.56 -0.75 4.34 4.17 1r5aA1 ALA 130 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 1r5aA1 LYS 131 H -0.11 0.38 -0.12 -0.55 8.42 8.02 1r5aA1 LYS 131 HA -0.16 0.04 0.43 -0.75 4.32 3.88 1r5aA1 LYS 131 HB2 -0.10 0.12 0.10 -0.04 1.87 1.95 1r5aA1 LYS 131 HB3 -0.09 -0.00 0.02 -0.04 1.79 1.67 1r5aA1 LYS 131 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.36 1r5aA1 LYS 131 HG3 -0.06 0.20 0.08 -0.04 1.46 1.64 1r5aA1 LYS 131 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1r5aA1 LYS 131 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 1r5aA1 LYS 131 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1r5aA1 LYS 131 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1r5aA1 LEU 132 H -0.19 0.30 -0.37 -0.55 8.37 7.57 1r5aA1 LEU 132 HA -0.21 0.03 0.39 -0.75 4.35 3.80 1r5aA1 LEU 132 HB2 -0.21 0.16 0.09 -0.04 1.64 1.63 1r5aA1 LEU 132 HB3 -0.26 0.15 0.14 -0.04 1.64 1.63 1r5aA1 LEU 132 HG -0.64 -0.01 -0.19 -0.04 1.64 0.75 1r5aA1 LEU 132 HD13 -0.24 -0.04 -0.03 -0.04 0.93 0.59 1r5aA1 LEU 132 HD23 -0.13 0.02 0.01 -0.04 0.89 0.74 1r5aA1 ALA 133 H -0.08 0.38 -0.29 -0.55 8.40 7.86 1r5aA1 ALA 133 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1r5aA1 ALA 133 HB3 0.18 0.05 0.14 -0.04 1.41 1.74 1r5aA1 GLU 134 H -0.19 0.64 -0.15 -0.55 8.60 8.35 1r5aA1 GLU 134 HA -0.29 0.01 0.40 -0.75 4.29 3.65 1r5aA1 GLU 134 HB2 -0.24 0.01 0.11 -0.04 2.09 1.93 1r5aA1 GLU 134 HB3 -0.44 0.15 0.20 -0.04 1.99 1.86 1r5aA1 GLU 134 HG2 -1.68 -0.02 -0.26 -0.04 2.34 0.34 1r5aA1 GLU 134 HG3 -0.47 -0.04 0.05 -0.04 2.34 1.84 1r5aA1 ALA 135 H -0.44 0.56 -0.24 -0.55 8.40 7.74 1r5aA1 ALA 135 HA -0.62 0.01 0.50 -0.75 4.34 3.48 1r5aA1 ALA 135 HB3 -0.14 0.02 0.05 -0.04 1.41 1.31 1r5aA1 LEU 136 H -0.26 0.69 -0.04 -0.55 8.37 8.21 1r5aA1 LEU 136 HA -0.03 -0.05 0.39 -0.75 4.35 3.90 1r5aA1 LEU 136 HB2 -0.62 0.18 0.17 -0.04 1.64 1.32 1r5aA1 LEU 136 HB3 -1.21 -0.07 -0.01 -0.04 1.64 0.31 1r5aA1 LEU 136 HG -0.31 0.06 0.02 -0.04 1.64 1.38 1r5aA1 LEU 136 HD13 -0.48 -0.00 -0.09 -0.04 0.93 0.31 1r5aA1 LEU 136 HD23 -0.10 -0.03 -0.01 -0.04 0.89 0.71 1r5aA1 GLY 137 H -0.18 0.48 -0.49 -0.55 8.43 7.70 1r5aA1 GLY 137 HA2 0.24 -0.00 0.38 -0.51 4.01 4.12 1r5aA1 GLY 137 HA3 0.04 0.11 0.27 -0.51 4.01 3.92 1r5aA1 TRP 138 H -0.09 0.42 -0.09 -0.55 7.97 7.66 1r5aA1 TRP 138 HA 0.02 0.02 0.43 -0.75 4.62 4.33 1r5aA1 TRP 138 HB2 0.17 0.11 0.21 -0.04 3.23 3.69 1r5aA1 TRP 138 HB3 -0.03 -0.06 0.03 -0.04 3.23 3.13 1r5aA1 TRP 138 HD1 0.03 -0.04 -0.01 -0.04 7.22 7.16 1r5aA1 TRP 138 HE1 0.03 -0.03 -0.01 -0.04 10.20 10.16 1r5aA1 TRP 138 HE3 0.32 -0.03 0.03 -0.04 7.59 7.87 1r5aA1 TRP 138 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.39 1r5aA1 TRP 138 HZ3 0.07 -0.01 -0.03 -0.04 7.13 7.13 1r5aA1 TRP 138 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.15 1r5aA1 PHE 139 H 0.41 0.65 -0.07 -0.55 8.34 8.78 1r5aA1 PHE 139 HA -0.21 -0.01 0.38 -0.75 4.62 4.03 1r5aA1 PHE 139 HB2 0.32 -0.01 0.09 -0.04 3.15 3.51 1r5aA1 PHE 139 HB3 -0.01 0.16 0.14 -0.04 3.06 3.31 1r5aA1 PHE 139 HD2 -0.16 0.01 0.02 -0.04 7.28 7.10 1r5aA1 PHE 139 HE2 -0.54 0.01 -0.06 -0.04 7.38 6.75 1r5aA1 PHE 139 HZ -1.92 -0.06 -0.09 -0.04 7.32 5.21 1r5aA1 GLU 140 H 0.08 0.74 -0.17 -0.55 8.60 8.70 1r5aA1 GLU 140 HA -0.18 -0.12 0.32 -0.75 4.29 3.55 1r5aA1 GLU 140 HB2 0.18 0.02 0.14 -0.04 2.09 2.39 1r5aA1 GLU 140 HB3 0.13 0.25 0.19 -0.04 1.99 2.52 1r5aA1 GLU 140 HG2 0.11 0.08 0.04 -0.04 2.34 2.53 1r5aA1 GLU 140 HG3 0.02 0.04 -0.14 -0.04 2.34 2.22 1r5aA1 ALA 141 H 0.08 0.50 -0.23 -0.55 8.40 8.20 1r5aA1 ALA 141 HA -0.01 0.00 0.48 -0.75 4.34 4.06 1r5aA1 ALA 141 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 1r5aA1 MET 142 H -0.01 0.52 -0.09 -0.55 8.47 8.33 1r5aA1 MET 142 HA -0.05 -0.02 0.49 -0.75 4.52 4.18 1r5aA1 MET 142 HB2 0.03 0.06 0.21 -0.04 2.15 2.41 1r5aA1 MET 142 HB3 -0.02 -0.02 0.09 -0.04 2.03 2.04 1r5aA1 MET 142 HG2 -0.14 -0.06 0.04 -0.04 2.63 2.43 1r5aA1 MET 142 HG3 -0.10 0.02 0.01 -0.04 2.56 2.44 1r5aA1 MET 142 HE3 -0.67 -0.01 -0.01 -0.04 2.10 1.37 1r5aA1 LEU 143 H -0.20 0.43 -0.36 -0.55 8.37 7.71 1r5aA1 LEU 143 HA -0.14 0.09 0.43 -0.75 4.35 3.98 1r5aA1 LEU 143 HB2 -0.27 0.08 -0.00 -0.04 1.64 1.40 1r5aA1 LEU 143 HB3 -0.23 0.01 -0.01 -0.04 1.64 1.37 1r5aA1 LEU 143 HG -1.01 0.09 -0.14 -0.04 1.64 0.54 1r5aA1 LEU 143 HD13 -0.91 -0.03 -0.35 -0.04 0.93 -0.40 1r5aA1 LEU 143 HD23 -0.87 -0.01 -0.18 -0.04 0.89 -0.21 1r5aA1 LYS 144 H -0.09 0.32 -0.52 -0.55 8.42 7.58 1r5aA1 LYS 144 HA -0.07 0.05 0.40 -0.75 4.32 3.94 1r5aA1 LYS 144 HB2 -0.06 0.20 0.18 -0.04 1.87 2.15 1r5aA1 LYS 144 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.65 1r5aA1 LYS 144 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 1r5aA1 LYS 144 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.34 1r5aA1 LYS 144 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.44 1r5aA1 LYS 144 HD3 -0.06 0.08 0.05 -0.04 1.68 1.71 1r5aA1 LYS 144 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1r5aA1 LYS 144 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1r5aA1 GLN 145 H -0.14 0.15 -0.08 -0.55 8.47 7.86 1r5aA1 GLN 145 HA -0.23 0.02 0.33 -0.75 4.36 3.72 1r5aA1 GLN 145 HB2 -0.29 -0.02 0.10 -0.04 2.15 1.90 1r5aA1 GLN 145 HB3 -0.64 0.03 0.04 -0.04 2.02 1.42 1r5aA1 GLN 145 HG2 -1.30 -0.03 -0.27 -0.04 2.40 0.76 1r5aA1 GLN 145 HG3 -0.40 -0.02 0.01 -0.04 2.39 1.94 1r5aA1 GLN 145 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.84 1r5aA1 GLN 145 HE22 -0.21 -0.02 -0.04 -0.04 7.69 7.38 1r5aA1 TYR 146 H -0.03 0.19 -0.25 -0.55 8.29 7.65 1r5aA1 TYR 146 HA 0.03 0.16 0.88 -0.75 4.56 4.87 1r5aA1 TYR 146 HB2 0.07 0.38 -0.18 -0.04 3.06 3.28 1r5aA1 TYR 146 HB3 0.10 -0.16 -0.28 -0.04 2.98 2.60 1r5aA1 TYR 146 HD2 0.03 0.09 -0.25 -0.04 7.15 6.98 1r5aA1 TYR 146 HE2 0.00 0.00 -0.10 -0.04 6.85 6.72 1r5aA1 GLN 147 H 0.22 -0.01 0.18 -0.55 8.47 8.31 1r5aA1 GLN 147 HA -0.05 0.16 0.52 -0.75 4.36 4.22 1r5aA1 GLN 147 HB2 0.09 -0.03 0.11 -0.04 2.15 2.27 1r5aA1 GLN 147 HB3 -0.18 -0.01 0.06 -0.04 2.02 1.84 1r5aA1 GLN 147 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 1r5aA1 GLN 147 HG3 0.07 -0.04 0.08 -0.04 2.39 2.46 1r5aA1 GLN 147 HE21 0.05 -0.02 0.03 -0.04 6.97 6.99 1r5aA1 GLN 147 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1r5aA1 TRP 148 H 0.34 0.12 0.01 -0.55 7.97 7.89 1r5aA1 TRP 148 HA 0.39 0.21 0.72 -0.75 4.62 5.18 1r5aA1 TRP 148 HB2 0.06 0.20 -0.08 -0.04 3.23 3.37 1r5aA1 TRP 148 HB3 0.19 -0.28 0.10 -0.04 3.23 3.19 1r5aA1 TRP 148 HD1 0.14 0.02 -0.79 -0.04 7.22 6.55 1r5aA1 TRP 148 HE1 0.15 0.06 -0.11 -0.04 10.20 10.25 1r5aA1 TRP 148 HE3 0.44 -0.07 0.02 -0.04 7.59 7.94 1r5aA1 TRP 148 HZ2 0.05 0.04 -0.06 -0.04 7.44 7.43 1r5aA1 TRP 148 HZ3 -0.07 0.01 -0.15 -0.04 7.13 6.88 1r5aA1 TRP 148 HH2 -0.04 0.17 -0.38 -0.04 7.19 6.90 1r5aA1 SER 149 H 0.56 0.01 0.08 -0.55 8.46 8.56 1r5aA1 SER 149 HA 0.05 0.32 0.37 -0.75 4.49 4.47 1r5aA1 SER 149 HB2 0.15 0.07 -0.01 -0.04 3.95 4.12 1r5aA1 SER 149 HB3 -0.01 0.02 0.00 -0.04 3.93 3.90 1r5aA1 ALA 150 H 0.02 -0.12 -0.04 -0.55 8.40 7.71 1r5aA1 ALA 150 HA -0.09 0.28 0.68 -0.75 4.34 4.46 1r5aA1 ALA 150 HB3 -0.06 -0.03 -0.22 -0.04 1.41 1.06 1r5aA1 ALA 151 H -0.16 0.08 0.04 -0.55 8.40 7.81 1r5aA1 ALA 151 HA -0.61 0.19 0.58 -0.75 4.34 3.75 1r5aA1 ALA 151 HB3 -0.39 0.09 -0.02 -0.04 1.41 1.05 1r5aA1 ASN 152 H 0.10 0.23 0.11 -0.55 8.53 8.42 1r5aA1 ASN 152 HA 0.32 -0.06 0.84 -0.75 4.76 5.11 1r5aA1 ASN 152 HB2 0.22 0.01 0.13 -0.04 2.88 3.20 1r5aA1 ASN 152 HB3 0.22 0.06 0.22 -0.04 2.79 3.25 1r5aA1 ASN 152 HD21 0.22 0.13 0.01 -0.04 7.03 7.34 1r5aA1 ASN 152 HD22 0.22 -0.02 0.02 -0.04 7.74 7.92 1r5aA1 HIS 153 H 0.03 0.05 -0.46 -0.55 8.41 7.49 1r5aA1 HIS 153 HA 0.33 0.20 0.59 -0.75 4.63 4.99 1r5aA1 HIS 153 HB2 0.06 0.03 0.09 -0.04 3.26 3.40 1r5aA1 HIS 153 HB3 0.10 0.04 -0.13 -0.04 3.20 3.17 1r5aA1 HIS 153 HD2 -0.02 0.17 -0.14 -0.04 6.97 6.94 1r5aA1 HIS 153 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 1r5aA1 PHE 154 H -0.19 0.18 0.07 -0.55 8.34 7.85 1r5aA1 PHE 154 HA -1.09 -0.05 0.46 -0.75 4.62 3.19 1r5aA1 PHE 154 HB2 -1.10 0.05 0.08 -0.04 3.15 2.13 1r5aA1 PHE 154 HB3 -0.41 0.02 0.07 -0.04 3.06 2.70 1r5aA1 PHE 154 HD2 -1.26 -0.02 -0.15 -0.04 7.28 5.81 1r5aA1 PHE 154 HE2 -0.23 0.01 -0.12 -0.04 7.38 7.00 1r5aA1 PHE 154 HZ -0.14 0.01 -0.14 -0.04 7.32 7.01 1r5aA1 THR 155 H -0.79 0.04 0.26 -0.55 8.28 7.23 1r5aA1 THR 155 HA -0.19 0.24 0.88 -0.75 4.39 4.57 1r5aA1 THR 155 HB -0.10 0.13 0.14 -0.04 4.32 4.44 1r5aA1 THR 155 HG23 -0.39 0.10 -0.26 -0.04 1.22 0.64 1r5aA1 ILE 156 H -0.07 0.83 0.32 -0.55 8.25 8.78 1r5aA1 ILE 156 HA -0.15 0.08 0.41 -0.75 4.18 3.76 1r5aA1 ILE 156 HB -0.08 -0.06 0.07 -0.04 1.89 1.78 1r5aA1 ILE 156 HG12 -0.02 0.26 0.18 -0.04 1.49 1.88 1r5aA1 ILE 156 HG13 -0.07 -0.06 -0.11 -0.04 1.21 0.92 1r5aA1 ILE 156 HG23 -0.05 0.08 -0.04 -0.04 0.93 0.88 1r5aA1 ILE 156 HD13 -0.40 0.01 -0.11 -0.04 0.88 0.33 1r5aA1 ALA 157 H -0.10 0.11 -0.33 -0.55 8.40 7.53 1r5aA1 ALA 157 HA -0.00 0.11 0.44 -0.75 4.34 4.13 1r5aA1 ALA 157 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 1r5aA1 ASP 158 H -0.17 0.17 -0.13 -0.55 8.40 7.72 1r5aA1 ASP 158 HA 0.58 0.06 0.36 -0.75 4.63 4.88 1r5aA1 ASP 158 HB2 -1.04 0.20 0.12 -0.04 2.71 1.95 1r5aA1 ASP 158 HB3 0.10 0.08 0.03 -0.04 2.70 2.88 1r5aA1 ILE 159 H -0.19 0.19 -0.41 -0.55 8.25 7.29 1r5aA1 ILE 159 HA 0.11 0.10 0.38 -0.75 4.18 4.01 1r5aA1 ILE 159 HB -0.02 0.12 0.15 -0.04 1.89 2.10 1r5aA1 ILE 159 HG12 0.22 0.03 -0.06 -0.04 1.49 1.64 1r5aA1 ILE 159 HG13 -0.17 0.02 -0.03 -0.04 1.21 0.99 1r5aA1 ILE 159 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 1r5aA1 ILE 159 HD13 0.10 0.01 -0.07 -0.04 0.88 0.87 1r5aA1 ALA 160 H 0.01 0.52 -0.00 -0.55 8.40 8.39 1r5aA1 ALA 160 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1r5aA1 ALA 160 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1r5aA1 LEU 161 H 0.13 0.75 -0.02 -0.55 8.37 8.69 1r5aA1 LEU 161 HA 0.09 -0.04 0.44 -0.75 4.35 4.09 1r5aA1 LEU 161 HB2 0.39 0.07 0.06 -0.04 1.64 2.12 1r5aA1 LEU 161 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1r5aA1 LEU 161 HG 0.00 -0.04 0.05 -0.04 1.64 1.62 1r5aA1 LEU 161 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1r5aA1 LEU 161 HD23 -0.37 -0.01 0.03 -0.04 0.89 0.51 1r5aA1 CYS 162 H 0.32 0.56 -0.35 -0.55 8.50 8.48 1r5aA1 CYS 162 HA 0.16 -0.02 0.44 -0.75 4.58 4.41 1r5aA1 CYS 162 HB2 0.01 0.01 0.13 -0.04 2.97 3.07 1r5aA1 CYS 162 HB3 0.15 0.09 0.21 -0.04 2.97 3.38 1r5aA1 VAL 163 H 0.13 0.48 -0.30 -0.55 8.24 8.00 1r5aA1 VAL 163 HA 0.08 0.07 0.51 -0.75 4.13 4.04 1r5aA1 VAL 163 HB 0.03 0.16 0.18 -0.04 2.12 2.44 1r5aA1 VAL 163 HG13 0.01 0.05 -0.06 -0.04 0.97 0.93 1r5aA1 VAL 163 HG23 0.04 0.02 -0.07 -0.04 0.95 0.89 1r5aA1 THR 164 H 0.12 0.31 -0.08 -0.55 8.28 8.08 1r5aA1 THR 164 HA 0.21 0.08 0.47 -0.75 4.39 4.40 1r5aA1 THR 164 HB 0.09 0.04 0.17 -0.04 4.32 4.58 1r5aA1 THR 164 HG23 0.11 -0.02 -0.17 -0.04 1.22 1.10 1r5aA1 VAL 165 H 0.26 0.64 -0.01 -0.55 8.24 8.57 1r5aA1 VAL 165 HA 0.15 0.04 0.51 -0.75 4.13 4.08 1r5aA1 VAL 165 HB 0.51 0.08 0.07 -0.04 2.12 2.75 1r5aA1 VAL 165 HG13 0.35 -0.00 -0.07 -0.04 0.97 1.21 1r5aA1 VAL 165 HG23 0.43 0.04 0.04 -0.04 0.95 1.41 1r5aA1 SER 166 H 0.16 0.49 -0.26 -0.55 8.46 8.31 1r5aA1 SER 166 HA 0.11 0.00 0.36 -0.75 4.49 4.21 1r5aA1 SER 166 HB2 0.15 -0.09 0.05 -0.04 3.95 4.03 1r5aA1 SER 166 HB3 0.17 0.20 0.17 -0.04 3.93 4.43 1r5aA1 GLN 167 H 0.05 0.24 -0.66 -0.55 8.47 7.55 1r5aA1 GLN 167 HA -0.24 0.06 0.57 -0.75 4.36 4.00 1r5aA1 GLN 167 HB2 0.00 0.13 0.15 -0.04 2.15 2.40 1r5aA1 GLN 167 HB3 0.03 0.09 0.18 -0.04 2.02 2.28 1r5aA1 GLN 167 HG2 0.09 -0.04 0.01 -0.04 2.40 2.41 1r5aA1 GLN 167 HG3 -0.49 -0.01 -0.15 -0.04 2.39 1.71 1r5aA1 GLN 167 HE21 -0.62 0.23 0.04 -0.04 6.97 6.58 1r5aA1 GLN 167 HE22 -2.29 -0.04 -0.06 -0.04 7.69 5.26 1r5aA1 ILE 168 H 0.04 0.47 0.04 -0.55 8.25 8.25 1r5aA1 ILE 168 HA 0.16 0.03 0.35 -0.75 4.18 3.97 1r5aA1 ILE 168 HB 0.08 0.09 0.20 -0.04 1.89 2.22 1r5aA1 ILE 168 HG12 0.07 -0.02 0.05 -0.04 1.49 1.53 1r5aA1 ILE 168 HG13 0.07 0.30 0.17 -0.04 1.21 1.71 1r5aA1 ILE 168 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 1r5aA1 ILE 168 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1r5aA1 GLU 169 H 0.09 0.66 -0.24 -0.55 8.60 8.57 1r5aA1 GLU 169 HA 0.18 0.04 0.32 -0.75 4.29 4.08 1r5aA1 GLU 169 HB2 0.14 -0.02 0.04 -0.04 2.09 2.21 1r5aA1 GLU 169 HB3 0.08 0.11 0.06 -0.04 1.99 2.20 1r5aA1 GLU 169 HG2 0.08 0.03 -0.26 -0.04 2.34 2.15 1r5aA1 GLU 169 HG3 0.12 -0.03 -0.01 -0.04 2.34 2.39 1r5aA1 ALA 170 H -0.07 0.36 -0.32 -0.55 8.40 7.82 1r5aA1 ALA 170 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1r5aA1 ALA 170 HB3 -0.23 0.03 0.10 -0.04 1.41 1.27 1r5aA1 PHE 171 H -0.17 0.54 -0.24 -0.55 8.34 7.92 1r5aA1 PHE 171 HA -0.05 0.04 0.46 -0.75 4.62 4.31 1r5aA1 PHE 171 HB2 -0.30 0.11 0.13 -0.04 3.15 3.05 1r5aA1 PHE 171 HB3 -0.45 -0.05 0.13 -0.04 3.06 2.65 1r5aA1 PHE 171 HD2 -0.58 -0.02 -0.05 -0.04 7.28 6.59 1r5aA1 PHE 171 HE2 -0.18 0.01 -0.08 -0.04 7.38 7.10 1r5aA1 PHE 171 HZ -0.15 -0.03 -0.11 -0.04 7.32 6.99 1r5aA1 GLN 172 H 0.15 0.32 -1.13 -0.55 8.47 7.25 1r5aA1 GLN 172 HA 0.16 0.10 0.29 -0.75 4.36 4.16 1r5aA1 GLN 172 HB2 0.20 0.14 -0.28 -0.04 2.15 2.17 1r5aA1 GLN 172 HB3 0.14 -0.13 0.19 -0.04 2.02 2.19 1r5aA1 GLN 172 HG2 0.10 -0.10 0.03 -0.04 2.40 2.40 1r5aA1 GLN 172 HG3 0.12 0.18 -0.01 -0.04 2.39 2.64 1r5aA1 GLN 172 HE21 0.08 -0.07 -0.01 -0.04 6.97 6.94 1r5aA1 GLN 172 HE22 0.09 0.05 0.02 -0.04 7.69 7.81 1r5aA1 PHE 173 H 0.38 0.36 -0.24 -0.55 8.34 8.29 1r5aA1 PHE 173 HA 0.22 0.05 0.42 -0.75 4.62 4.55 1r5aA1 PHE 173 HB2 0.31 0.09 -0.03 -0.04 3.15 3.48 1r5aA1 PHE 173 HB3 0.20 -0.09 -0.20 -0.04 3.06 2.93 1r5aA1 PHE 173 HD2 0.25 -0.01 -0.34 -0.04 7.28 7.14 1r5aA1 PHE 173 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 1r5aA1 PHE 173 HZ 0.01 -0.05 -0.00 -0.04 7.32 7.24 1r5aA1 ASP 174 H -0.48 0.13 0.13 -0.55 8.40 7.64 1r5aA1 ASP 174 HA 0.09 0.08 0.48 -0.75 4.63 4.52 1r5aA1 ASP 174 HB2 -0.08 0.10 0.15 -0.04 2.71 2.83 1r5aA1 ASP 174 HB3 -0.18 -0.01 0.20 -0.04 2.70 2.68 1r5aA1 LEU 175 H 0.23 0.24 0.15 -0.55 8.37 8.45 1r5aA1 LEU 175 HA 0.58 0.18 0.75 -0.75 4.35 5.11 1r5aA1 LEU 175 HB2 0.26 0.03 0.03 -0.04 1.64 1.92 1r5aA1 LEU 175 HB3 0.33 -0.04 0.12 -0.04 1.64 2.01 1r5aA1 LEU 175 HG 0.43 0.22 -0.32 -0.04 1.64 1.93 1r5aA1 LEU 175 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 1r5aA1 LEU 175 HD23 0.28 -0.00 -0.14 -0.04 0.89 0.99 1r5aA1 HIS 176 H 0.21 0.08 -0.28 -0.55 8.41 7.87 1r5aA1 HIS 176 HA 0.05 0.08 0.33 -0.75 4.63 4.34 1r5aA1 HIS 176 HB2 0.02 -0.01 0.05 -0.04 3.26 3.29 1r5aA1 HIS 176 HB3 -0.01 0.03 0.01 -0.04 3.20 3.19 1r5aA1 HIS 176 HD2 -0.04 0.01 -0.12 -0.04 6.97 6.78 1r5aA1 HIS 176 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1r5aA1 PRO 177 HA -0.41 0.09 0.42 -0.51 4.44 4.03 1r5aA1 PRO 177 HB2 -1.32 0.03 -0.07 -0.04 2.28 0.88 1r5aA1 PRO 177 HB3 -0.44 0.02 0.06 -0.04 2.02 1.62 1r5aA1 PRO 177 HG2 -0.15 0.07 0.00 -0.04 2.03 1.91 1r5aA1 PRO 177 HG3 -0.13 0.03 -0.02 -0.04 2.03 1.87 1r5aA1 PRO 177 HD2 0.00 0.21 -0.17 -0.04 3.68 3.68 1r5aA1 PRO 177 HD3 0.06 -0.00 -0.03 -0.04 3.65 3.63 1r5aA1 TYR 178 H -0.08 0.33 -0.75 -0.55 8.29 7.24 1r5aA1 TYR 178 HA -0.03 0.25 1.04 -0.75 4.56 5.07 1r5aA1 TYR 178 HB2 0.07 -0.02 0.18 -0.04 3.06 3.25 1r5aA1 TYR 178 HB3 0.01 -0.06 0.06 -0.04 2.98 2.95 1r5aA1 TYR 178 HD2 0.09 0.02 -0.10 -0.04 7.15 7.11 1r5aA1 TYR 178 HE2 0.17 0.08 -0.06 -0.04 6.85 7.00 1r5aA1 PRO 179 HA 0.04 0.08 0.51 -0.51 4.44 4.57 1r5aA1 PRO 179 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1r5aA1 PRO 179 HB3 -0.04 0.09 0.07 -0.04 2.02 2.10 1r5aA1 PRO 179 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 1r5aA1 PRO 179 HG3 -0.06 0.08 0.05 -0.04 2.03 2.05 1r5aA1 PRO 179 HD2 -0.06 0.22 0.23 -0.04 3.68 4.03 1r5aA1 PRO 179 HD3 -0.15 0.28 -0.22 -0.04 3.65 3.52 1r5aA1 ARG 180 H 0.01 0.19 -0.09 -0.55 8.46 8.02 1r5aA1 ARG 180 HA -0.01 0.14 0.53 -0.75 4.34 4.25 1r5aA1 ARG 180 HB2 -0.05 -0.00 0.11 -0.04 1.90 1.92 1r5aA1 ARG 180 HB3 -0.13 0.04 -0.07 -0.04 1.80 1.60 1r5aA1 ARG 180 HG2 -0.07 0.11 -0.03 -0.04 1.67 1.64 1r5aA1 ARG 180 HG3 -0.04 -0.05 -0.01 -0.04 1.67 1.53 1r5aA1 ARG 180 HD2 -0.09 0.03 -0.36 -0.04 3.22 2.77 1r5aA1 ARG 180 HD3 -0.05 0.02 -0.10 -0.04 3.22 3.05 1r5aA1 VAL 181 H 0.03 0.10 -0.24 -0.55 8.24 7.58 1r5aA1 VAL 181 HA -0.06 0.06 0.33 -0.75 4.13 3.71 1r5aA1 VAL 181 HB 0.17 0.21 0.10 -0.04 2.12 2.56 1r5aA1 VAL 181 HG13 0.28 -0.01 -0.13 -0.04 0.97 1.07 1r5aA1 VAL 181 HG23 -0.22 -0.01 -0.02 -0.04 0.95 0.66 1r5aA1 ARG 182 H 0.15 0.44 -0.16 -0.55 8.46 8.33 1r5aA1 ARG 182 HA 0.18 0.02 0.40 -0.75 4.34 4.18 1r5aA1 ARG 182 HB2 0.10 0.04 0.15 -0.04 1.90 2.15 1r5aA1 ARG 182 HB3 0.10 -0.03 -0.02 -0.04 1.80 1.81 1r5aA1 ARG 182 HG2 0.17 -0.09 -0.01 -0.04 1.67 1.70 1r5aA1 ARG 182 HG3 0.19 0.27 0.07 -0.04 1.67 2.16 1r5aA1 ARG 182 HD2 0.12 -0.05 -0.07 -0.04 3.22 3.18 1r5aA1 ARG 182 HD3 0.16 -0.12 -0.21 -0.04 3.22 3.01 1r5aA1 ALA 183 H 0.09 0.49 -0.29 -0.55 8.40 8.14 1r5aA1 ALA 183 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1r5aA1 ALA 183 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1r5aA1 TRP 184 H 0.25 0.71 -0.07 -0.55 7.97 8.31 1r5aA1 TRP 184 HA -0.19 0.05 0.51 -0.75 4.62 4.23 1r5aA1 TRP 184 HB2 -0.11 0.12 0.07 -0.04 3.23 3.27 1r5aA1 TRP 184 HB3 -0.07 0.13 0.15 -0.04 3.23 3.40 1r5aA1 TRP 184 HD1 0.24 0.05 0.03 -0.04 7.22 7.50 1r5aA1 TRP 184 HE1 0.46 -0.22 0.01 -0.04 10.20 10.41 1r5aA1 TRP 184 HE3 0.12 0.30 0.02 -0.04 7.59 8.00 1r5aA1 TRP 184 HZ2 0.27 -0.07 -0.05 -0.04 7.44 7.55 1r5aA1 TRP 184 HZ3 0.33 -0.01 -0.07 -0.04 7.13 7.35 1r5aA1 TRP 184 HH2 0.26 0.08 -0.72 -0.04 7.19 6.77 1r5aA1 LEU 185 H 0.30 0.61 -0.25 -0.55 8.37 8.49 1r5aA1 LEU 185 HA -0.63 -0.05 0.35 -0.75 4.35 3.27 1r5aA1 LEU 185 HB2 0.27 0.31 0.17 -0.04 1.64 2.34 1r5aA1 LEU 185 HB3 0.06 0.08 0.00 -0.04 1.64 1.74 1r5aA1 LEU 185 HG 0.25 -0.04 -0.07 -0.04 1.64 1.74 1r5aA1 LEU 185 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 1r5aA1 LEU 185 HD23 -0.14 -0.03 0.05 -0.04 0.89 0.73 1r5aA1 LEU 186 H -0.03 0.46 -0.32 -0.55 8.37 7.93 1r5aA1 LEU 186 HA -0.09 0.01 0.47 -0.75 4.35 3.99 1r5aA1 LEU 186 HB2 -0.04 0.22 0.19 -0.04 1.64 1.97 1r5aA1 LEU 186 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.48 1r5aA1 LEU 186 HG 0.01 0.16 0.06 -0.04 1.64 1.83 1r5aA1 LEU 186 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1r5aA1 LEU 186 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1r5aA1 LYS 187 H -0.14 0.45 -0.11 -0.55 8.42 8.07 1r5aA1 LYS 187 HA -0.04 0.00 0.39 -0.75 4.32 3.92 1r5aA1 LYS 187 HB2 -0.49 0.16 0.19 -0.04 1.87 1.69 1r5aA1 LYS 187 HB3 -0.48 -0.08 0.02 -0.04 1.79 1.21 1r5aA1 LYS 187 HG2 -0.19 -0.07 0.06 -0.04 1.46 1.22 1r5aA1 LYS 187 HG3 -0.24 0.26 0.13 -0.04 1.46 1.58 1r5aA1 LYS 187 HD2 -0.36 0.01 0.01 -0.04 1.69 1.31 1r5aA1 LYS 187 HD3 -0.94 0.09 0.03 -0.04 1.68 0.81 1r5aA1 LYS 187 HE2 -0.69 -0.07 -0.03 -0.04 2.99 2.16 1r5aA1 LYS 187 HE3 -0.20 -0.02 -0.00 -0.04 2.99 2.73 1r5aA1 CYS 188 H -0.21 0.58 -0.22 -0.55 8.50 8.10 1r5aA1 CYS 188 HA 0.19 -0.03 0.35 -0.75 4.58 4.34 1r5aA1 CYS 188 HB2 -0.44 0.18 0.12 -0.04 2.97 2.79 1r5aA1 CYS 188 HB3 -0.12 -0.06 -0.02 -0.04 2.97 2.73 1r5aA1 LYS 189 H -0.23 0.49 -0.23 -0.55 8.42 7.90 1r5aA1 LYS 189 HA -0.80 -0.01 0.48 -0.75 4.32 3.22 1r5aA1 LYS 189 HB2 -0.24 0.17 0.21 -0.04 1.87 1.97 1r5aA1 LYS 189 HB3 -0.42 -0.07 0.00 -0.04 1.79 1.26 1r5aA1 LYS 189 HG2 -1.01 -0.09 0.00 -0.04 1.46 0.32 1r5aA1 LYS 189 HG3 -0.30 0.20 0.08 -0.04 1.46 1.40 1r5aA1 LYS 189 HD2 -0.11 0.03 -0.02 -0.04 1.69 1.56 1r5aA1 LYS 189 HD3 -0.14 -0.05 -0.01 -0.04 1.68 1.43 1r5aA1 LYS 189 HE2 0.18 -0.04 -0.03 -0.04 2.99 3.07 1r5aA1 LYS 189 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1r5aA1 ASP 190 H -0.13 0.65 0.02 -0.55 8.40 8.39 1r5aA1 ASP 190 HA -0.08 -0.00 0.46 -0.75 4.63 4.25 1r5aA1 ASP 190 HB2 -0.03 0.10 0.12 -0.04 2.71 2.85 1r5aA1 ASP 190 HB3 -0.03 -0.03 0.04 -0.04 2.70 2.65 1r5aA1 GLU 191 H -0.09 0.46 -0.37 -0.55 8.60 8.06 1r5aA1 GLU 191 HA -0.19 0.04 0.43 -0.75 4.29 3.82 1r5aA1 GLU 191 HB2 -0.07 0.06 0.08 -0.04 2.09 2.12 1r5aA1 GLU 191 HB3 -0.33 0.10 0.13 -0.04 1.99 1.85 1r5aA1 GLU 191 HG2 -2.36 -0.11 -0.07 -0.04 2.34 -0.24 1r5aA1 GLU 191 HG3 -1.17 0.01 -0.23 -0.04 2.34 0.91 1r5aA1 LEU 192 H -0.21 0.40 -0.18 -0.55 8.37 7.84 1r5aA1 LEU 192 HA -0.29 0.19 0.71 -0.75 4.35 4.20 1r5aA1 LEU 192 HB2 0.04 0.06 0.08 -0.04 1.64 1.77 1r5aA1 LEU 192 HB3 0.15 -0.10 0.00 -0.04 1.64 1.65 1r5aA1 LEU 192 HG -0.10 0.15 -0.01 -0.04 1.64 1.64 1r5aA1 LEU 192 HD13 0.24 -0.03 -0.08 -0.04 0.93 1.02 1r5aA1 LEU 192 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 1r5aA1 GLU 193 H -0.09 0.55 -0.14 -0.55 8.60 8.37 1r5aA1 GLU 193 HA 0.10 -0.19 0.40 -0.75 4.29 3.85 1r5aA1 GLU 193 HB2 -0.02 0.19 0.16 -0.04 2.09 2.37 1r5aA1 GLU 193 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.92 1r5aA1 GLU 193 HG2 0.01 -0.18 0.08 -0.04 2.34 2.20 1r5aA1 GLU 193 HG3 -0.13 0.31 -0.06 -0.04 2.34 2.43 1r5aA1 GLY 194 H 0.14 0.27 -0.37 -0.55 8.43 7.92 1r5aA1 GLY 194 HA2 0.05 0.08 0.65 -0.51 4.01 4.27 1r5aA1 GLY 194 HA3 0.08 0.06 0.32 -0.51 4.01 3.96 1r5aA1 HIS 195 H 0.22 0.60 -0.44 -0.55 8.41 8.25 1r5aA1 HIS 195 HA 0.00 0.23 0.76 -0.75 4.63 4.87 1r5aA1 HIS 195 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1r5aA1 HIS 195 HB3 0.01 0.00 0.09 -0.04 3.20 3.26 1r5aA1 HIS 195 HD2 -0.04 -0.38 -0.64 -0.04 6.97 5.87 1r5aA1 HIS 195 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.63 1r5aA1 GLY 196 H 0.08 0.20 -0.05 -0.55 8.43 8.12 1r5aA1 GLY 196 HA2 0.05 -0.03 0.28 -0.51 4.01 3.79 1r5aA1 GLY 196 HA3 0.05 0.19 0.46 -0.51 4.01 4.20 1r5aA1 TYR 197 H 0.19 0.33 -0.13 -0.55 8.29 8.13 1r5aA1 TYR 197 HA 0.02 0.08 0.31 -0.75 4.56 4.21 1r5aA1 TYR 197 HB2 0.00 0.05 -0.28 -0.04 3.06 2.79 1r5aA1 TYR 197 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 1r5aA1 TYR 197 HD2 0.00 0.00 -0.13 -0.04 7.15 6.98 1r5aA1 TYR 197 HE2 -0.00 0.04 -0.10 -0.04 6.85 6.75 1r5aA1 LYS 198 H 0.19 0.19 -0.03 -0.55 8.42 8.22 1r5aA1 LYS 198 HA 0.03 0.04 0.39 -0.75 4.32 4.03 1r5aA1 LYS 198 HB2 0.12 0.05 0.13 -0.04 1.87 2.13 1r5aA1 LYS 198 HB3 0.05 -0.07 0.11 -0.04 1.79 1.84 1r5aA1 LYS 198 HG2 0.04 0.04 -0.04 -0.04 1.46 1.46 1r5aA1 LYS 198 HG3 0.02 0.00 -0.17 -0.04 1.46 1.28 1r5aA1 LYS 198 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 1r5aA1 LYS 198 HD3 0.09 0.02 0.01 -0.04 1.68 1.75 1r5aA1 LYS 198 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1r5aA1 LYS 198 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1r5aA1 GLU 199 H 0.02 0.05 -0.18 -0.55 8.60 7.95 1r5aA1 GLU 199 HA -0.01 0.05 0.30 -0.75 4.29 3.88 1r5aA1 GLU 199 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1r5aA1 GLU 199 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 1r5aA1 GLU 199 HG2 0.00 0.08 -0.36 -0.04 2.34 2.02 1r5aA1 GLU 199 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 1r5aA1 ILE 200 H -0.04 0.62 -0.31 -0.55 8.25 7.97 1r5aA1 ILE 200 HA -0.01 0.14 0.82 -0.75 4.18 4.38 1r5aA1 ILE 200 HB -0.03 0.11 0.13 -0.04 1.89 2.05 1r5aA1 ILE 200 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.35 1r5aA1 ILE 200 HG13 0.00 -0.08 -0.07 -0.04 1.21 1.03 1r5aA1 ILE 200 HG23 -0.00 -0.03 -0.16 -0.04 0.93 0.70 1r5aA1 ILE 200 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 1r5aA1 ASN 201 H -0.25 0.38 0.25 -0.55 8.53 8.35 1r5aA1 ASN 201 HA -0.14 0.17 0.77 -0.75 4.76 4.80 1r5aA1 ASN 201 HB2 -0.21 -0.01 0.04 -0.04 2.88 2.66 1r5aA1 ASN 201 HB3 -0.88 0.01 0.10 -0.04 2.79 1.98 1r5aA1 ASN 201 HD21 -0.05 0.01 -0.11 -0.04 7.03 6.84 1r5aA1 ASN 201 HD22 -0.53 -0.01 -0.25 -0.04 7.74 6.92 1r5aA1 GLU 202 H -0.38 0.57 0.21 -0.55 8.60 8.45 1r5aA1 GLU 202 HA -0.13 0.08 0.51 -0.75 4.29 3.98 1r5aA1 GLU 202 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.98 1r5aA1 GLU 202 HB3 -0.04 0.09 0.18 -0.04 1.99 2.17 1r5aA1 GLU 202 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 1r5aA1 GLU 202 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 1r5aA1 THR 203 H -0.08 0.49 -0.19 -0.55 8.28 7.95 1r5aA1 THR 203 HA -0.03 0.04 0.47 -0.75 4.39 4.12 1r5aA1 THR 203 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 1r5aA1 THR 203 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.18 1r5aA1 GLY 204 H -0.08 0.20 -0.52 -0.55 8.43 7.48 1r5aA1 GLY 204 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.83 1r5aA1 GLY 204 HA3 -0.04 0.22 0.25 -0.51 4.01 3.93 1r5aA1 ALA 205 H -0.09 0.50 -0.10 -0.55 8.40 8.17 1r5aA1 ALA 205 HA -0.13 0.06 0.45 -0.75 4.34 3.98 1r5aA1 ALA 205 HB3 -0.11 0.02 0.09 -0.04 1.41 1.36 1r5aA1 GLU 206 H -0.06 0.33 -0.29 -0.55 8.60 8.04 1r5aA1 GLU 206 HA -0.04 0.10 0.44 -0.75 4.29 4.04 1r5aA1 GLU 206 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 1r5aA1 GLU 206 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 1r5aA1 GLU 206 HG2 -0.02 0.27 0.15 -0.04 2.34 2.69 1r5aA1 GLU 206 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 1r5aA1 THR 207 H -0.02 0.45 -0.02 -0.55 8.28 8.13 1r5aA1 THR 207 HA -0.00 0.01 0.35 -0.75 4.39 3.99 1r5aA1 THR 207 HB -0.01 -0.04 0.09 -0.04 4.32 4.31 1r5aA1 THR 207 HG23 -0.02 0.11 0.15 -0.04 1.22 1.41 1r5aA1 LEU 208 H -0.04 0.40 -0.53 -0.55 8.37 7.66 1r5aA1 LEU 208 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 1r5aA1 LEU 208 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 1r5aA1 LEU 208 HB3 -0.10 0.14 0.12 -0.04 1.64 1.75 1r5aA1 LEU 208 HG 0.08 0.00 -0.10 -0.04 1.64 1.58 1r5aA1 LEU 208 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.75 1r5aA1 LEU 208 HD23 0.07 0.01 0.01 -0.04 0.89 0.93 1r5aA1 ALA 209 H -0.04 0.44 -0.11 -0.55 8.40 8.15 1r5aA1 ALA 209 HA 0.39 0.04 0.54 -0.75 4.34 4.55 1r5aA1 ALA 209 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1r5aA1 GLY 210 H 0.05 0.92 0.06 -0.55 8.43 8.91 1r5aA1 GLY 210 HA2 0.07 0.02 0.42 -0.51 4.01 4.00 1r5aA1 GLY 210 HA3 0.04 -0.00 0.29 -0.51 4.01 3.82 1r5aA1 LEU 211 H 0.07 0.48 -0.28 -0.55 8.37 8.09 1r5aA1 LEU 211 HA 0.02 -0.03 0.41 -0.75 4.35 4.00 1r5aA1 LEU 211 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 1r5aA1 LEU 211 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 1r5aA1 LEU 211 HG 0.01 0.32 0.14 -0.04 1.64 2.07 1r5aA1 LEU 211 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 1r5aA1 LEU 211 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1r5aA1 PHE 212 H 0.26 0.17 -0.64 -0.55 8.34 7.57 1r5aA1 PHE 212 HA -0.03 0.07 0.52 -0.75 4.62 4.42 1r5aA1 PHE 212 HB2 0.04 -0.05 0.07 -0.04 3.15 3.16 1r5aA1 PHE 212 HB3 0.20 0.10 0.23 -0.04 3.06 3.55 1r5aA1 PHE 212 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.18 1r5aA1 PHE 212 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.31 1r5aA1 PHE 212 HZ -0.06 -0.08 0.02 -0.04 7.32 7.16 1r5aA1 ARG 213 H 0.16 0.63 0.12 -0.55 8.46 8.83 1r5aA1 ARG 213 HA -0.28 0.02 0.49 -0.75 4.34 3.82 1r5aA1 ARG 213 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 1r5aA1 ARG 213 HB3 0.01 -0.09 0.04 -0.04 1.80 1.71 1r5aA1 ARG 213 HG2 0.12 -0.07 0.03 -0.04 1.67 1.71 1r5aA1 ARG 213 HG3 0.28 -0.01 0.04 -0.04 1.67 1.94 1r5aA1 ARG 213 HD2 0.24 0.03 -0.02 -0.04 3.22 3.43 1r5aA1 ARG 213 HD3 0.20 0.18 -0.21 -0.04 3.22 3.35 1r5aA1 SER 214 H -0.02 0.48 -0.27 -0.55 8.46 8.10 1r5aA1 SER 214 HA -0.04 -0.05 0.41 -0.75 4.49 4.06 1r5aA1 SER 214 HB2 -0.02 -0.19 0.13 -0.04 3.95 3.83 1r5aA1 SER 214 HB3 -0.00 0.25 0.13 -0.04 3.93 4.27 1r5aA1 LYS 215 H -0.04 -0.03 0.02 -0.55 8.42 7.82 1r5aA1 LYS 215 HA -0.04 -0.00 0.16 -0.75 4.32 3.68 1r5aA1 LYS 215 HB2 -0.12 0.48 0.60 -0.04 1.87 2.79 1r5aA1 LYS 215 HB3 -0.08 -0.12 0.15 -0.04 1.79 1.70 1r5aA1 LYS 215 HG2 -0.07 0.06 -0.47 -0.04 1.46 0.94 1r5aA1 LYS 215 HG3 -0.11 0.14 0.06 -0.04 1.46 1.51 1r5aA1 LYS 215 HD2 -0.04 -0.11 -0.00 -0.04 1.69 1.49 1r5aA1 LYS 215 HD3 -0.03 -0.13 -0.02 -0.04 1.68 1.45 1r5aA1 LYS 215 HE2 0.01 0.14 0.03 -0.04 2.99 3.13 1r5aA1 LYS 215 HE3 -0.01 0.44 0.18 -0.04 2.99 3.55