============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 -19.772 -2.698 9.253 -99.200 -91.000 PHE 17 1.000 -32.806 2.541 9.906 -99.200 -91.000 HIS 27 0.900 -18.758 11.680 4.715 -99.200 -91.000 PHE 28 1.000 -17.200 7.245 4.340 -99.200 -91.000 TRP 31 1.040 -11.322 12.133 3.821 -99.200 -91.000 TRP6 31 1.020 -13.665 12.325 4.212 -99.200 -91.000 PHE 51 1.000 -24.858 -4.044 7.039 -99.200 -91.000 PHE 53 1.000 -19.925 -4.111 3.820 -99.200 -91.000 TYR 56 0.840 -11.920 5.426 0.254 -99.200 -91.000 HIS 71 0.900 -15.087 9.875 7.810 -99.200 -91.000 HIS 89 0.900 -14.083 -8.143 20.596 -99.200 -91.000 PHE 96 1.000 1.893 -12.634 21.815 -99.200 -91.000 HIS 107 0.900 14.737 2.133 22.968 -99.200 -91.000 HIS 108 0.900 14.752 -1.633 21.204 -99.200 -91.000 TYR 112 0.840 6.997 -1.755 13.642 -99.200 -91.000 PHE 113 1.000 4.115 -2.665 17.330 -99.200 -91.000 TYR 116 0.840 1.612 -0.154 11.999 -99.200 -91.000 PHE 136 1.000 4.423 -12.851 26.794 -99.200 -91.000 PHE 138 1.000 -0.122 -9.215 26.309 -99.200 -91.000 PHE 141 1.000 -1.244 0.393 18.969 -99.200 -91.000 HIS 144 0.900 -11.587 0.290 15.050 -99.200 -91.000 TYR 155 0.840 7.000 -10.726 5.679 -99.200 -91.000 HIS 156 0.900 3.610 -5.982 12.222 -99.200 -91.000 HIS 161 0.900 14.804 -9.551 18.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1up1A1 PRO 7 HA 0.02 -0.04 0.20 -0.51 4.44 4.10 1up1A1 PRO 7 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1up1A1 PRO 7 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1up1A1 PRO 7 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1up1A1 PRO 7 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1up1A1 PRO 7 HD2 0.01 -0.03 0.07 -0.04 3.68 3.69 1up1A1 PRO 7 HD3 0.01 0.00 0.04 -0.04 3.65 3.66 1up1A1 LYS 8 H 0.02 0.12 0.09 -0.55 8.42 8.10 1up1A1 LYS 8 HA 0.02 0.08 0.70 -0.75 4.32 4.37 1up1A1 LYS 8 HB2 0.02 -0.04 0.09 -0.04 1.87 1.89 1up1A1 LYS 8 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1up1A1 LYS 8 HG2 0.03 0.22 -0.04 -0.04 1.46 1.63 1up1A1 LYS 8 HG3 0.03 0.01 0.12 -0.04 1.46 1.58 1up1A1 LYS 8 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1up1A1 LYS 8 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1up1A1 LYS 8 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1up1A1 LYS 8 HE3 0.03 0.03 0.07 -0.04 2.99 3.08 1up1A1 GLU 9 H 0.03 0.08 0.19 -0.55 8.60 8.35 1up1A1 GLU 9 HA 0.02 0.14 0.49 -0.75 4.29 4.19 1up1A1 GLU 9 HB2 0.04 -0.05 0.07 -0.04 2.09 2.10 1up1A1 GLU 9 HB3 0.03 0.09 0.02 -0.04 1.99 2.09 1up1A1 GLU 9 HG2 0.03 0.02 0.07 -0.04 2.34 2.42 1up1A1 GLU 9 HG3 0.03 0.09 0.03 -0.04 2.34 2.45 1up1A1 PRO 10 HA 0.01 0.03 0.45 -0.51 4.44 4.43 1up1A1 PRO 10 HB2 0.01 -0.05 0.11 -0.04 2.28 2.32 1up1A1 PRO 10 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1up1A1 PRO 10 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 1up1A1 PRO 10 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 1up1A1 PRO 10 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1up1A1 PRO 10 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 1up1A1 GLU 11 H 0.01 0.15 0.18 -0.55 8.60 8.40 1up1A1 GLU 11 HA 0.03 0.14 0.32 -0.75 4.29 4.03 1up1A1 GLU 11 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1up1A1 GLU 11 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1up1A1 GLU 11 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.10 1up1A1 GLU 11 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1up1A1 GLN 12 H 0.01 0.06 -0.31 -0.55 8.47 7.68 1up1A1 GLN 12 HA -0.00 0.03 0.33 -0.75 4.36 3.96 1up1A1 GLN 12 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.10 1up1A1 GLN 12 HB3 0.00 0.03 0.00 -0.04 2.02 2.02 1up1A1 GLN 12 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.36 1up1A1 GLN 12 HG3 0.00 0.14 -0.11 -0.04 2.39 2.38 1up1A1 GLN 12 HE21 -0.05 -0.12 -0.05 -0.04 6.97 6.71 1up1A1 GLN 12 HE22 -0.02 0.44 -0.11 -0.04 7.69 7.96 1up1A1 LEU 13 H 0.02 0.38 -0.37 -0.55 8.37 7.86 1up1A1 LEU 13 HA 0.04 0.17 0.45 -0.75 4.35 4.26 1up1A1 LEU 13 HB2 0.03 0.10 0.01 -0.04 1.64 1.74 1up1A1 LEU 13 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 1up1A1 LEU 13 HG 0.02 -0.13 -0.01 -0.04 1.64 1.48 1up1A1 LEU 13 HD13 0.02 -0.00 0.05 -0.04 0.93 0.95 1up1A1 LEU 13 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 1up1A1 ARG 14 H 0.05 0.48 -0.43 -0.55 8.46 8.00 1up1A1 ARG 14 HA 0.10 0.11 0.70 -0.75 4.34 4.49 1up1A1 ARG 14 HB2 0.07 0.06 0.02 -0.04 1.90 2.01 1up1A1 ARG 14 HB3 0.12 0.06 0.02 -0.04 1.80 1.97 1up1A1 ARG 14 HG2 0.07 -0.16 -0.45 -0.04 1.67 1.09 1up1A1 ARG 14 HG3 0.05 0.09 -0.39 -0.04 1.67 1.38 1up1A1 ARG 14 HD2 0.07 0.07 -0.57 -0.04 3.22 2.75 1up1A1 ARG 14 HD3 0.05 -0.19 -0.14 -0.04 3.22 2.91 1up1A1 LYS 15 H 0.07 0.30 -0.17 -0.55 8.42 8.07 1up1A1 LYS 15 HA 0.08 0.21 0.91 -0.75 4.32 4.77 1up1A1 LYS 15 HB2 0.03 0.04 -0.00 -0.04 1.87 1.90 1up1A1 LYS 15 HB3 0.05 0.08 0.16 -0.04 1.79 2.04 1up1A1 LYS 15 HG2 0.13 -0.04 -0.23 -0.04 1.46 1.28 1up1A1 LYS 15 HG3 0.06 0.01 -0.13 -0.04 1.46 1.36 1up1A1 LYS 15 HD2 -0.07 -0.02 -0.12 -0.04 1.69 1.45 1up1A1 LYS 15 HD3 -0.10 -0.00 -0.06 -0.04 1.68 1.48 1up1A1 LYS 15 HE2 -0.74 -0.01 -0.12 -0.04 2.99 2.09 1up1A1 LYS 15 HE3 -0.20 -0.02 -0.16 -0.04 2.99 2.57 1up1A1 LEU 16 H 0.08 0.79 0.43 -0.55 8.37 9.12 1up1A1 LEU 16 HA 0.14 0.25 1.10 -0.75 4.35 5.09 1up1A1 LEU 16 HB2 -0.07 -0.06 0.11 -0.04 1.64 1.57 1up1A1 LEU 16 HB3 -0.05 0.00 -0.12 -0.04 1.64 1.43 1up1A1 LEU 16 HG 0.15 -0.01 -0.26 -0.04 1.64 1.49 1up1A1 LEU 16 HD13 0.05 0.00 -0.12 -0.04 0.93 0.83 1up1A1 LEU 16 HD23 0.09 0.02 -0.22 -0.04 0.89 0.74 1up1A1 PHE 17 H 0.33 0.74 0.31 -0.55 8.34 9.16 1up1A1 PHE 17 HA -0.08 0.15 0.96 -0.75 4.62 4.90 1up1A1 PHE 17 HB2 0.53 -0.05 0.07 -0.04 3.15 3.66 1up1A1 PHE 17 HB3 0.13 0.12 0.13 -0.04 3.06 3.40 1up1A1 PHE 17 HD2 -0.17 -0.01 -0.03 -0.04 7.28 7.04 1up1A1 PHE 17 HE2 -0.36 -0.00 -0.05 -0.04 7.38 6.92 1up1A1 PHE 17 HZ -0.22 -0.02 -0.03 -0.04 7.32 7.01 1up1A1 ILE 18 H -0.66 0.72 0.24 -0.55 8.25 8.00 1up1A1 ILE 18 HA -0.35 0.24 0.85 -0.75 4.18 4.16 1up1A1 ILE 18 HB -0.28 -0.12 0.01 -0.04 1.89 1.46 1up1A1 ILE 18 HG12 -0.33 0.03 -0.27 -0.04 1.49 0.88 1up1A1 ILE 18 HG13 -0.45 -0.03 -0.20 -0.04 1.21 0.49 1up1A1 ILE 18 HG23 -0.04 0.02 -0.23 -0.04 0.93 0.64 1up1A1 ILE 18 HD13 -0.47 0.03 -0.31 -0.04 0.88 0.09 1up1A1 GLY 19 H -0.46 0.70 0.20 -0.55 8.43 8.33 1up1A1 GLY 19 HA2 -0.31 0.11 0.95 -0.51 4.01 4.24 1up1A1 GLY 19 HA3 -0.21 0.07 0.40 -0.51 4.01 3.75 1up1A1 GLY 20 H 0.02 0.25 0.27 -0.55 8.43 8.43 1up1A1 GLY 20 HA2 0.03 0.02 0.35 -0.51 4.01 3.91 1up1A1 GLY 20 HA3 0.01 0.08 0.38 -0.51 4.01 3.96 1up1A1 LEU 21 H 0.02 0.44 -0.11 -0.55 8.37 8.18 1up1A1 LEU 21 HA 0.01 0.03 0.28 -0.75 4.35 3.92 1up1A1 LEU 21 HB2 0.05 -0.16 -0.35 -0.04 1.64 1.15 1up1A1 LEU 21 HB3 0.03 0.10 -0.14 -0.04 1.64 1.59 1up1A1 LEU 21 HG -0.08 0.13 -0.29 -0.04 1.64 1.36 1up1A1 LEU 21 HD13 -0.09 -0.03 -0.33 -0.04 0.93 0.44 1up1A1 LEU 21 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1up1A1 SER 22 H 0.02 0.15 0.12 -0.55 8.46 8.20 1up1A1 SER 22 HA -0.03 0.13 0.62 -0.75 4.49 4.46 1up1A1 SER 22 HB2 -0.01 0.20 0.14 -0.04 3.95 4.24 1up1A1 SER 22 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 1up1A1 PHE 23 H 0.04 0.20 0.15 -0.55 8.34 8.18 1up1A1 PHE 23 HA -0.01 0.07 0.49 -0.75 4.62 4.41 1up1A1 PHE 23 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.19 1up1A1 PHE 23 HB3 -0.01 -0.01 0.10 -0.04 3.06 3.11 1up1A1 PHE 23 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1up1A1 PHE 23 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 1up1A1 PHE 23 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 1up1A1 GLU 24 H 0.09 0.01 -0.34 -0.55 8.60 7.81 1up1A1 GLU 24 HA 0.05 0.13 0.50 -0.75 4.29 4.22 1up1A1 GLU 24 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1up1A1 GLU 24 HB3 0.03 -0.01 0.04 -0.04 1.99 2.00 1up1A1 GLU 24 HG2 0.02 -0.04 -0.52 -0.04 2.34 1.76 1up1A1 GLU 24 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.29 1up1A1 THR 25 H 0.05 0.28 -0.41 -0.55 8.28 7.66 1up1A1 THR 25 HA 0.02 -0.06 0.41 -0.75 4.39 4.01 1up1A1 THR 25 HB 0.02 0.13 -0.02 -0.04 4.32 4.42 1up1A1 THR 25 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1up1A1 THR 26 H 0.02 -0.01 0.20 -0.55 8.28 7.94 1up1A1 THR 26 HA -0.01 0.31 0.81 -0.75 4.39 4.75 1up1A1 THR 26 HB -0.00 -0.02 0.17 -0.04 4.32 4.42 1up1A1 THR 26 HG23 0.01 0.12 -0.05 -0.04 1.22 1.25 1up1A1 ASP 27 H -0.01 0.27 0.16 -0.55 8.40 8.27 1up1A1 ASP 27 HA -0.00 0.06 0.29 -0.75 4.63 4.22 1up1A1 ASP 27 HB2 -0.00 -0.03 0.16 -0.04 2.71 2.79 1up1A1 ASP 27 HB3 0.00 0.15 0.07 -0.04 2.70 2.88 1up1A1 GLU 28 H 0.01 0.07 -0.23 -0.55 8.60 7.91 1up1A1 GLU 28 HA 0.02 0.15 0.32 -0.75 4.29 4.02 1up1A1 GLU 28 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1up1A1 GLU 28 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1up1A1 GLU 28 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 1up1A1 GLU 28 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 1up1A1 SER 29 H 0.02 0.04 -0.13 -0.55 8.46 7.84 1up1A1 SER 29 HA 0.04 0.12 0.42 -0.75 4.49 4.32 1up1A1 SER 29 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1up1A1 SER 29 HB3 0.02 0.05 0.11 -0.04 3.93 4.06 1up1A1 LEU 30 H 0.05 0.56 -0.21 -0.55 8.37 8.22 1up1A1 LEU 30 HA 0.16 0.03 0.36 -0.75 4.35 4.15 1up1A1 LEU 30 HB2 0.06 -0.01 -0.09 -0.04 1.64 1.56 1up1A1 LEU 30 HB3 0.06 0.08 -0.04 -0.04 1.64 1.70 1up1A1 LEU 30 HG 0.18 0.01 -0.27 -0.04 1.64 1.52 1up1A1 LEU 30 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.02 1up1A1 LEU 30 HD23 -0.04 -0.02 -0.27 -0.04 0.89 0.52 1up1A1 ARG 31 H 0.07 0.54 -0.17 -0.55 8.46 8.35 1up1A1 ARG 31 HA 0.10 0.00 0.36 -0.75 4.34 4.05 1up1A1 ARG 31 HB2 0.03 -0.01 0.07 -0.04 1.90 1.94 1up1A1 ARG 31 HB3 0.03 0.07 0.17 -0.04 1.80 2.04 1up1A1 ARG 31 HG2 0.02 0.03 -0.31 -0.04 1.67 1.37 1up1A1 ARG 31 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.57 1up1A1 ARG 31 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1up1A1 ARG 31 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1up1A1 SER 32 H 0.05 0.56 -0.10 -0.55 8.46 8.42 1up1A1 SER 32 HA 0.00 0.02 0.35 -0.75 4.49 4.11 1up1A1 SER 32 HB2 0.04 0.01 0.15 -0.04 3.95 4.11 1up1A1 SER 32 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 1up1A1 HIS 33 H 0.14 0.43 -0.27 -0.55 8.41 8.16 1up1A1 HIS 33 HA -0.05 0.04 0.44 -0.75 4.63 4.31 1up1A1 HIS 33 HB2 -0.03 -0.05 0.15 -0.04 3.26 3.29 1up1A1 HIS 33 HB3 -0.09 0.09 0.19 -0.04 3.20 3.35 1up1A1 HIS 33 HD2 -2.05 -0.00 -0.19 -0.04 6.97 4.69 1up1A1 HIS 33 HE1 0.24 -0.00 -0.01 -0.04 7.75 7.94 1up1A1 PHE 34 H 0.28 0.60 0.02 -0.55 8.34 8.68 1up1A1 PHE 34 HA 0.49 0.07 0.32 -0.75 4.62 4.75 1up1A1 PHE 34 HB2 0.08 0.07 0.04 -0.04 3.15 3.30 1up1A1 PHE 34 HB3 0.14 -0.04 -0.02 -0.04 3.06 3.10 1up1A1 PHE 34 HD2 0.19 0.06 -0.03 -0.04 7.28 7.46 1up1A1 PHE 34 HE2 -0.43 0.01 -0.12 -0.04 7.38 6.80 1up1A1 PHE 34 HZ -0.19 -0.01 -0.13 -0.04 7.32 6.95 1up1A1 GLU 35 H 0.07 0.59 -0.29 -0.55 8.60 8.42 1up1A1 GLU 35 HA 0.13 0.19 0.54 -0.75 4.29 4.40 1up1A1 GLU 35 HB2 -0.02 0.14 0.07 -0.04 2.09 2.24 1up1A1 GLU 35 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.93 1up1A1 GLU 35 HG2 0.03 -0.12 0.14 -0.04 2.34 2.35 1up1A1 GLU 35 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 1up1A1 GLN 36 H -0.32 0.45 -0.45 -0.55 8.47 7.60 1up1A1 GLN 36 HA -0.45 0.01 0.46 -0.75 4.36 3.63 1up1A1 GLN 36 HB2 -2.48 0.05 0.08 -0.04 2.15 -0.24 1up1A1 GLN 36 HB3 -1.34 -0.07 0.08 -0.04 2.02 0.64 1up1A1 GLN 36 HG2 -0.44 -0.11 0.08 -0.04 2.40 1.89 1up1A1 GLN 36 HG3 -0.50 0.26 0.20 -0.04 2.39 2.32 1up1A1 GLN 36 HE21 -0.14 -0.04 0.03 -0.04 6.97 6.78 1up1A1 GLN 36 HE22 -0.53 -0.02 0.03 -0.04 7.69 7.13 1up1A1 TRP 37 H 0.13 0.45 -0.32 -0.55 7.97 7.70 1up1A1 TRP 37 HA 0.02 0.17 0.74 -0.75 4.62 4.80 1up1A1 TRP 37 HB2 0.13 0.04 0.01 -0.04 3.23 3.37 1up1A1 TRP 37 HB3 -0.04 -0.09 -0.00 -0.04 3.23 3.05 1up1A1 TRP 37 HD1 0.02 -0.04 -0.13 -0.04 7.22 7.02 1up1A1 TRP 37 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.09 1up1A1 TRP 37 HE3 0.08 0.04 0.02 -0.04 7.59 7.69 1up1A1 TRP 37 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.36 1up1A1 TRP 37 HZ3 -1.15 -0.07 -0.21 -0.04 7.13 5.66 1up1A1 TRP 37 HH2 -0.26 -0.06 -0.01 -0.04 7.19 6.82 1up1A1 GLY 38 H 0.16 0.44 -0.25 -0.55 8.43 8.24 1up1A1 GLY 38 HA2 0.11 -0.02 0.28 -0.51 4.01 3.88 1up1A1 GLY 38 HA3 0.23 0.04 0.58 -0.51 4.01 4.34 1up1A1 THR 39 H 0.16 0.06 0.16 -0.55 8.28 8.11 1up1A1 THR 39 HA 0.08 0.14 0.68 -0.75 4.39 4.54 1up1A1 THR 39 HB 0.09 -0.13 0.19 -0.04 4.32 4.43 1up1A1 THR 39 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 1up1A1 LEU 40 H 0.02 0.20 0.18 -0.55 8.37 8.23 1up1A1 LEU 40 HA -0.11 0.26 1.04 -0.75 4.35 4.79 1up1A1 LEU 40 HB2 -0.04 -0.03 0.12 -0.04 1.64 1.65 1up1A1 LEU 40 HB3 -0.10 0.01 -0.05 -0.04 1.64 1.46 1up1A1 LEU 40 HG -0.14 0.12 -0.26 -0.04 1.64 1.32 1up1A1 LEU 40 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1up1A1 LEU 40 HD23 -0.87 -0.01 -0.26 -0.04 0.89 -0.28 1up1A1 THR 41 H -0.01 0.54 0.20 -0.55 8.28 8.46 1up1A1 THR 41 HA 0.00 0.11 0.66 -0.75 4.39 4.41 1up1A1 THR 41 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1up1A1 THR 41 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 1up1A1 ASP 42 H -0.04 0.33 0.07 -0.55 8.40 8.21 1up1A1 ASP 42 HA -0.01 0.15 0.59 -0.75 4.63 4.60 1up1A1 ASP 42 HB2 -0.01 0.06 -0.37 -0.04 2.71 2.35 1up1A1 ASP 42 HB3 -0.01 -0.06 -0.12 -0.04 2.70 2.47 1up1A1 CYS 43 H -0.00 0.24 0.05 -0.55 8.50 8.24 1up1A1 CYS 43 HA -0.01 0.25 0.83 -0.75 4.58 4.90 1up1A1 CYS 43 HB2 -0.02 0.09 -0.22 -0.04 2.97 2.77 1up1A1 CYS 43 HB3 -0.00 -0.02 0.03 -0.04 2.97 2.94 1up1A1 VAL 44 H 0.02 0.73 0.33 -0.55 8.24 8.77 1up1A1 VAL 44 HA -0.01 0.14 1.04 -0.75 4.13 4.55 1up1A1 VAL 44 HB 0.10 -0.04 0.05 -0.04 2.12 2.19 1up1A1 VAL 44 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 1up1A1 VAL 44 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.72 1up1A1 VAL 45 H -0.04 0.13 0.14 -0.55 8.24 7.92 1up1A1 VAL 45 HA -0.15 0.15 0.87 -0.75 4.13 4.25 1up1A1 VAL 45 HB -0.06 -0.08 0.06 -0.04 2.12 1.99 1up1A1 VAL 45 HG13 -0.10 0.09 -0.17 -0.04 0.97 0.75 1up1A1 VAL 45 HG23 -0.04 -0.02 -0.48 -0.04 0.95 0.37 1up1A1 MET 46 H -0.40 0.66 0.39 -0.55 8.47 8.57 1up1A1 MET 46 HA -0.19 0.07 0.63 -0.75 4.52 4.28 1up1A1 MET 46 HB2 -1.15 0.03 0.12 -0.04 2.15 1.12 1up1A1 MET 46 HB3 -0.47 0.03 -0.01 -0.04 2.03 1.53 1up1A1 MET 46 HG2 -0.39 -0.05 -0.09 -0.04 2.63 2.06 1up1A1 MET 46 HG3 -0.83 0.00 -0.11 -0.04 2.56 1.58 1up1A1 MET 46 HE3 0.03 0.01 -0.03 -0.04 2.10 2.06 1up1A1 ARG 47 H -0.11 0.21 0.17 -0.55 8.46 8.18 1up1A1 ARG 47 HA -0.13 0.12 0.75 -0.75 4.34 4.33 1up1A1 ARG 47 HB2 -0.06 -0.03 -0.04 -0.04 1.90 1.73 1up1A1 ARG 47 HB3 -0.07 0.02 -0.21 -0.04 1.80 1.50 1up1A1 ARG 47 HG2 -0.10 -0.00 -0.30 -0.04 1.67 1.23 1up1A1 ARG 47 HG3 -0.09 0.02 -0.46 -0.04 1.67 1.10 1up1A1 ARG 47 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1up1A1 ARG 47 HD3 -0.05 0.22 0.00 -0.04 3.22 3.35 1up1A1 ASP 48 H -0.09 0.68 0.07 -0.55 8.40 8.51 1up1A1 ASP 48 HA -0.03 0.14 0.56 -0.75 4.63 4.54 1up1A1 ASP 48 HB2 -0.06 0.19 0.14 -0.04 2.71 2.94 1up1A1 ASP 48 HB3 -0.05 -0.25 0.17 -0.04 2.70 2.52 1up1A1 PRO 49 HA -0.02 0.13 0.41 -0.51 4.44 4.45 1up1A1 PRO 49 HB2 -0.01 0.04 0.03 -0.04 2.28 2.31 1up1A1 PRO 49 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1up1A1 PRO 49 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1up1A1 PRO 49 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1up1A1 PRO 49 HD2 -0.01 0.04 0.26 -0.04 3.68 3.93 1up1A1 PRO 49 HD3 -0.01 0.22 0.24 -0.04 3.65 4.06 1up1A1 ASN 50 H -0.02 -0.03 -0.24 -0.55 8.53 7.70 1up1A1 ASN 50 HA -0.01 0.27 0.88 -0.75 4.76 5.14 1up1A1 ASN 50 HB2 -0.01 -0.07 0.08 -0.04 2.88 2.84 1up1A1 ASN 50 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 1up1A1 ASN 50 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1up1A1 ASN 50 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.69 1up1A1 THR 51 H -0.02 -0.02 0.02 -0.55 8.28 7.71 1up1A1 THR 51 HA -0.02 0.23 0.63 -0.75 4.39 4.48 1up1A1 THR 51 HB -0.02 0.07 0.12 -0.04 4.32 4.45 1up1A1 THR 51 HG23 -0.01 0.01 0.02 -0.04 1.22 1.19 1up1A1 LYS 52 H -0.03 0.25 -0.24 -0.55 8.42 7.85 1up1A1 LYS 52 HA -0.04 0.14 0.22 -0.75 4.32 3.89 1up1A1 LYS 52 HB2 -0.02 0.19 0.08 -0.04 1.87 2.08 1up1A1 LYS 52 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 1up1A1 LYS 52 HG2 -0.02 0.04 -0.47 -0.04 1.46 0.97 1up1A1 LYS 52 HG3 -0.02 -0.03 -0.11 -0.04 1.46 1.26 1up1A1 LYS 52 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1up1A1 LYS 52 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.53 1up1A1 LYS 52 HE2 -0.03 0.02 -0.13 -0.04 2.99 2.81 1up1A1 LYS 52 HE3 -0.02 0.18 -0.13 -0.04 2.99 2.98 1up1A1 ARG 53 H -0.06 -0.11 -0.58 -0.55 8.46 7.15 1up1A1 ARG 53 HA -0.08 0.13 0.63 -0.75 4.34 4.26 1up1A1 ARG 53 HB2 -0.06 0.05 0.05 -0.04 1.90 1.90 1up1A1 ARG 53 HB3 -0.10 -0.12 0.07 -0.04 1.80 1.61 1up1A1 ARG 53 HG2 -0.35 0.28 -0.19 -0.04 1.67 1.37 1up1A1 ARG 53 HG3 -0.13 -0.03 0.08 -0.04 1.67 1.54 1up1A1 ARG 53 HD2 -0.06 -0.06 0.00 -0.04 3.22 3.06 1up1A1 ARG 53 HD3 -0.13 0.03 -0.01 -0.04 3.22 3.06 1up1A1 SER 54 H -0.18 0.16 0.22 -0.55 8.46 8.12 1up1A1 SER 54 HA -0.17 0.13 0.42 -0.75 4.49 4.11 1up1A1 SER 54 HB2 -0.09 0.19 0.18 -0.04 3.95 4.19 1up1A1 SER 54 HB3 -0.25 -0.05 0.21 -0.04 3.93 3.81 1up1A1 ARG 55 H -0.21 0.77 0.36 -0.55 8.46 8.83 1up1A1 ARG 55 HA -0.15 0.17 0.76 -0.75 4.34 4.36 1up1A1 ARG 55 HB2 -0.23 0.05 -0.02 -0.04 1.90 1.66 1up1A1 ARG 55 HB3 0.19 -0.02 0.08 -0.04 1.80 2.01 1up1A1 ARG 55 HG2 0.00 0.00 -0.07 -0.04 1.67 1.57 1up1A1 ARG 55 HG3 -0.10 -0.01 -0.29 -0.04 1.67 1.23 1up1A1 ARG 55 HD2 -0.02 0.00 -0.37 -0.04 3.22 2.80 1up1A1 ARG 55 HD3 -0.11 -0.05 -0.46 -0.04 3.22 2.56 1up1A1 GLY 56 H -0.11 0.07 -0.13 -0.55 8.43 7.71 1up1A1 GLY 56 HA2 0.23 0.12 0.14 -0.51 4.01 3.99 1up1A1 GLY 56 HA3 0.29 0.14 0.47 -0.51 4.01 4.39 1up1A1 PHE 57 H -0.11 0.17 -0.08 -0.55 8.34 7.76 1up1A1 PHE 57 HA -0.25 0.25 0.73 -0.75 4.62 4.59 1up1A1 PHE 57 HB2 -0.54 0.07 0.11 -0.04 3.15 2.75 1up1A1 PHE 57 HB3 -0.10 -0.00 -0.13 -0.04 3.06 2.78 1up1A1 PHE 57 HD2 -0.18 0.12 -0.18 -0.04 7.28 7.00 1up1A1 PHE 57 HE2 0.18 0.01 -0.08 -0.04 7.38 7.45 1up1A1 PHE 57 HZ 0.13 0.00 -0.07 -0.04 7.32 7.34 1up1A1 GLY 58 H -0.43 0.60 0.35 -0.55 8.43 8.40 1up1A1 GLY 58 HA2 -0.45 -0.00 0.60 -0.51 4.01 3.64 1up1A1 GLY 58 HA3 -0.27 0.10 0.53 -0.51 4.01 3.87 1up1A1 PHE 59 H -0.04 0.56 0.38 -0.55 8.34 8.68 1up1A1 PHE 59 HA -0.05 0.32 1.04 -0.75 4.62 5.18 1up1A1 PHE 59 HB2 -0.00 -0.09 -0.01 -0.04 3.15 3.01 1up1A1 PHE 59 HB3 0.02 0.07 -0.06 -0.04 3.06 3.05 1up1A1 PHE 59 HD2 0.10 0.02 -0.17 -0.04 7.28 7.19 1up1A1 PHE 59 HE2 0.33 -0.01 -0.08 -0.04 7.38 7.58 1up1A1 PHE 59 HZ 0.40 -0.00 -0.08 -0.04 7.32 7.61 1up1A1 VAL 60 H -0.01 0.64 0.37 -0.55 8.24 8.69 1up1A1 VAL 60 HA -0.05 0.18 0.94 -0.75 4.13 4.44 1up1A1 VAL 60 HB -0.26 0.07 0.07 -0.04 2.12 1.96 1up1A1 VAL 60 HG13 -0.15 -0.03 -0.20 -0.04 0.97 0.56 1up1A1 VAL 60 HG23 -0.38 0.01 -0.07 -0.04 0.95 0.47 1up1A1 THR 61 H -0.10 0.69 0.27 -0.55 8.28 8.59 1up1A1 THR 61 HA 0.01 0.33 1.00 -0.75 4.39 4.98 1up1A1 THR 61 HB -0.01 -0.15 0.07 -0.04 4.32 4.19 1up1A1 THR 61 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1up1A1 TYR 62 H 0.19 0.72 0.27 -0.55 8.29 8.92 1up1A1 TYR 62 HA 0.05 0.27 0.95 -0.75 4.56 5.08 1up1A1 TYR 62 HB2 0.06 0.09 0.11 -0.04 3.06 3.27 1up1A1 TYR 62 HB3 0.07 -0.21 0.13 -0.04 2.98 2.93 1up1A1 TYR 62 HD2 0.07 -0.01 -0.23 -0.04 7.15 6.94 1up1A1 TYR 62 HE2 0.13 0.04 -0.23 -0.04 6.85 6.75 1up1A1 ALA 63 H 0.21 0.41 0.29 -0.55 8.40 8.77 1up1A1 ALA 63 HA 0.08 0.10 0.51 -0.75 4.34 4.27 1up1A1 ALA 63 HB3 0.08 -0.01 0.11 -0.04 1.41 1.54 1up1A1 THR 64 H 0.14 0.12 -0.07 -0.55 8.28 7.91 1up1A1 THR 64 HA 0.06 0.29 0.87 -0.75 4.39 4.84 1up1A1 THR 64 HB 0.03 -0.02 0.16 -0.04 4.32 4.45 1up1A1 THR 64 HG23 0.04 0.04 -0.18 -0.04 1.22 1.08 1up1A1 VAL 65 H 0.04 0.21 0.16 -0.55 8.24 8.09 1up1A1 VAL 65 HA 0.04 0.20 0.46 -0.75 4.13 4.08 1up1A1 VAL 65 HB 0.03 -0.04 0.14 -0.04 2.12 2.20 1up1A1 VAL 65 HG13 0.03 0.04 -0.05 -0.04 0.97 0.95 1up1A1 VAL 65 HG23 0.04 0.07 -0.01 -0.04 0.95 1.01 1up1A1 GLU 66 H 0.01 0.08 -0.07 -0.55 8.60 8.08 1up1A1 GLU 66 HA -0.01 0.13 0.42 -0.75 4.29 4.08 1up1A1 GLU 66 HB2 0.01 -0.06 0.08 -0.04 2.09 2.07 1up1A1 GLU 66 HB3 0.00 0.08 -0.04 -0.04 1.99 1.98 1up1A1 GLU 66 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 1up1A1 GLU 66 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 1up1A1 GLU 67 H -0.03 0.08 -0.39 -0.55 8.60 7.71 1up1A1 GLU 67 HA -0.12 0.19 0.53 -0.75 4.29 4.13 1up1A1 GLU 67 HB2 -0.09 0.04 0.16 -0.04 2.09 2.16 1up1A1 GLU 67 HB3 -0.46 0.11 0.05 -0.04 1.99 1.64 1up1A1 GLU 67 HG2 0.01 0.19 0.17 -0.04 2.34 2.67 1up1A1 GLU 67 HG3 0.01 -0.10 0.05 -0.04 2.34 2.25 1up1A1 VAL 68 H -0.11 0.29 -0.09 -0.55 8.24 7.79 1up1A1 VAL 68 HA -0.17 0.02 0.40 -0.75 4.13 3.63 1up1A1 VAL 68 HB 0.01 0.16 0.18 -0.04 2.12 2.44 1up1A1 VAL 68 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 1up1A1 VAL 68 HG23 0.14 0.07 0.05 -0.04 0.95 1.17 1up1A1 ASP 69 H -0.04 0.51 -0.17 -0.55 8.40 8.15 1up1A1 ASP 69 HA -0.02 0.00 0.34 -0.75 4.63 4.20 1up1A1 ASP 69 HB2 -0.02 0.19 0.18 -0.04 2.71 3.03 1up1A1 ASP 69 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.62 1up1A1 ALA 70 H -0.05 0.45 -0.14 -0.55 8.40 8.12 1up1A1 ALA 70 HA 0.02 0.01 0.47 -0.75 4.34 4.08 1up1A1 ALA 70 HB3 0.11 0.04 0.16 -0.04 1.41 1.68 1up1A1 ALA 71 H -0.10 0.62 -0.11 -0.55 8.40 8.26 1up1A1 ALA 71 HA -0.39 0.02 0.38 -0.75 4.34 3.59 1up1A1 ALA 71 HB3 0.13 0.01 0.06 -0.04 1.41 1.56 1up1A1 MET 72 H -0.03 0.70 -0.10 -0.55 8.47 8.50 1up1A1 MET 72 HA 0.05 -0.01 0.42 -0.75 4.52 4.22 1up1A1 MET 72 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 1up1A1 MET 72 HB3 -0.02 -0.09 0.02 -0.04 2.03 1.90 1up1A1 MET 72 HG2 0.03 0.15 -0.04 -0.04 2.63 2.73 1up1A1 MET 72 HG3 0.03 -0.06 -0.07 -0.04 2.56 2.42 1up1A1 MET 72 HE3 0.08 0.02 -0.03 -0.04 2.10 2.13 1up1A1 ASN 73 H -0.06 0.60 -0.19 -0.55 8.53 8.33 1up1A1 ASN 73 HA -0.06 -0.02 0.42 -0.75 4.76 4.35 1up1A1 ASN 73 HB2 -0.04 0.09 0.15 -0.04 2.88 3.04 1up1A1 ASN 73 HB3 -0.03 -0.07 0.08 -0.04 2.79 2.72 1up1A1 ASN 73 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 1up1A1 ASN 73 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.59 1up1A1 ALA 74 H -0.28 0.32 -0.54 -0.55 8.40 7.35 1up1A1 ALA 74 HA -0.23 0.10 0.64 -0.75 4.34 4.10 1up1A1 ALA 74 HB3 -0.86 -0.02 0.06 -0.04 1.41 0.55 1up1A1 ARG 75 H -0.20 0.35 -0.40 -0.55 8.46 7.66 1up1A1 ARG 75 HA -0.50 -0.11 0.33 -0.75 4.34 3.30 1up1A1 ARG 75 HB2 -0.06 0.07 0.06 -0.04 1.90 1.93 1up1A1 ARG 75 HB3 -0.02 -0.10 0.08 -0.04 1.80 1.71 1up1A1 ARG 75 HG2 0.16 -0.08 0.10 -0.04 1.67 1.80 1up1A1 ARG 75 HG3 0.21 0.05 0.05 -0.04 1.67 1.94 1up1A1 ARG 75 HD2 0.08 -0.14 0.11 -0.04 3.22 3.23 1up1A1 ARG 75 HD3 -0.01 0.60 0.25 -0.04 3.22 4.02 1up1A1 PRO 76 HA -0.06 -0.00 0.42 -0.51 4.44 4.29 1up1A1 PRO 76 HB2 -0.03 -0.01 -0.03 -0.04 2.28 2.17 1up1A1 PRO 76 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1up1A1 PRO 76 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 1up1A1 PRO 76 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1up1A1 PRO 76 HD2 -0.06 0.03 0.21 -0.04 3.68 3.82 1up1A1 PRO 76 HD3 -0.05 0.16 0.44 -0.04 3.65 4.15 1up1A1 HIS 77 H 0.08 0.17 0.18 -0.55 8.41 8.29 1up1A1 HIS 77 HA 0.01 0.25 0.87 -0.75 4.63 5.00 1up1A1 HIS 77 HB2 0.07 -0.05 0.09 -0.04 3.26 3.33 1up1A1 HIS 77 HB3 -0.09 -0.04 -0.11 -0.04 3.20 2.91 1up1A1 HIS 77 HD2 0.03 -0.07 -0.07 -0.04 6.97 6.82 1up1A1 HIS 77 HE1 -2.69 -0.03 -0.08 -0.04 7.75 4.90 1up1A1 LYS 78 H 0.08 0.29 0.07 -0.55 8.42 8.30 1up1A1 LYS 78 HA -0.02 0.26 0.76 -0.75 4.32 4.57 1up1A1 LYS 78 HB2 0.01 0.06 -0.15 -0.04 1.87 1.75 1up1A1 LYS 78 HB3 0.03 -0.00 0.07 -0.04 1.79 1.84 1up1A1 LYS 78 HG2 -0.01 -0.23 -0.41 -0.04 1.46 0.76 1up1A1 LYS 78 HG3 -0.01 -0.01 -0.62 -0.04 1.46 0.79 1up1A1 LYS 78 HD2 0.00 0.08 -0.19 -0.04 1.69 1.54 1up1A1 LYS 78 HD3 0.00 0.04 -0.15 -0.04 1.68 1.53 1up1A1 LYS 78 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1up1A1 LYS 78 HE3 0.02 0.04 -0.06 -0.04 2.99 2.96 1up1A1 VAL 79 H -0.09 0.90 0.18 -0.55 8.24 8.68 1up1A1 VAL 79 HA -0.27 0.16 0.93 -0.75 4.13 4.20 1up1A1 VAL 79 HB -0.09 0.03 0.06 -0.04 2.12 2.08 1up1A1 VAL 79 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.73 1up1A1 VAL 79 HG23 -0.62 0.02 -0.25 -0.04 0.95 0.06 1up1A1 ASP 80 H -0.04 0.23 0.10 -0.55 8.40 8.15 1up1A1 ASP 80 HA -0.00 0.07 0.31 -0.75 4.63 4.25 1up1A1 ASP 80 HB2 -0.01 0.05 -0.17 -0.04 2.71 2.55 1up1A1 ASP 80 HB3 0.00 0.02 0.11 -0.04 2.70 2.80 1up1A1 GLY 81 H -0.01 0.10 -0.50 -0.55 8.43 7.47 1up1A1 GLY 81 HA2 -0.00 0.02 0.17 -0.51 4.01 3.68 1up1A1 GLY 81 HA3 -0.01 0.09 0.25 -0.51 4.01 3.84 1up1A1 ARG 82 H -0.03 0.50 -0.47 -0.55 8.46 7.92 1up1A1 ARG 82 HA -0.02 0.16 0.96 -0.75 4.34 4.69 1up1A1 ARG 82 HB2 -0.02 -0.04 -0.08 -0.04 1.90 1.72 1up1A1 ARG 82 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 1up1A1 ARG 82 HG2 -0.02 0.24 -0.06 -0.04 1.67 1.79 1up1A1 ARG 82 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.63 1up1A1 ARG 82 HD2 -0.06 -0.13 -0.03 -0.04 3.22 2.96 1up1A1 ARG 82 HD3 -0.03 -0.03 -0.35 -0.04 3.22 2.78 1up1A1 VAL 83 H -0.01 0.14 0.15 -0.55 8.24 7.97 1up1A1 VAL 83 HA 0.01 0.24 0.91 -0.75 4.13 4.54 1up1A1 VAL 83 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 1up1A1 VAL 83 HG13 0.02 0.04 -0.05 -0.04 0.97 0.93 1up1A1 VAL 83 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1up1A1 VAL 84 H 0.04 0.40 0.32 -0.55 8.24 8.45 1up1A1 VAL 84 HA 0.01 0.26 0.78 -0.75 4.13 4.43 1up1A1 VAL 84 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 1up1A1 VAL 84 HG13 0.00 0.04 -0.26 -0.04 0.97 0.71 1up1A1 VAL 84 HG23 0.15 -0.00 -0.14 -0.04 0.95 0.92 1up1A1 GLU 85 H -0.02 0.61 0.14 -0.55 8.60 8.78 1up1A1 GLU 85 HA 0.08 0.27 1.09 -0.75 4.29 4.98 1up1A1 GLU 85 HB2 0.04 0.05 -0.18 -0.04 2.09 1.96 1up1A1 GLU 85 HB3 0.03 -0.13 0.10 -0.04 1.99 1.95 1up1A1 GLU 85 HG2 0.09 0.10 -0.22 -0.04 2.34 2.27 1up1A1 GLU 85 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 1up1A1 PRO 86 HA -0.02 0.26 0.72 -0.51 4.44 4.88 1up1A1 PRO 86 HB2 0.10 0.02 -0.03 -0.04 2.28 2.34 1up1A1 PRO 86 HB3 -0.04 0.00 -0.04 -0.04 2.02 1.90 1up1A1 PRO 86 HG2 0.27 0.09 -0.02 -0.04 2.03 2.33 1up1A1 PRO 86 HG3 0.14 -0.03 -0.09 -0.04 2.03 2.01 1up1A1 PRO 86 HD2 0.15 0.11 0.21 -0.04 3.68 4.11 1up1A1 PRO 86 HD3 0.13 0.24 -0.23 -0.04 3.65 3.75 1up1A1 LYS 87 H 0.18 0.59 0.37 -0.55 8.42 9.01 1up1A1 LYS 87 HA 0.24 0.07 0.54 -0.75 4.32 4.42 1up1A1 LYS 87 HB2 0.25 -0.04 0.03 -0.04 1.87 2.07 1up1A1 LYS 87 HB3 0.09 0.06 0.03 -0.04 1.79 1.93 1up1A1 LYS 87 HG2 -0.15 -0.03 0.02 -0.04 1.46 1.26 1up1A1 LYS 87 HG3 0.13 0.06 -0.54 -0.04 1.46 1.07 1up1A1 LYS 87 HD2 0.10 -0.01 -0.07 -0.04 1.69 1.68 1up1A1 LYS 87 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.49 1up1A1 LYS 87 HE2 -0.36 -0.03 -0.02 -0.04 2.99 2.54 1up1A1 LYS 87 HE3 -0.07 0.03 -0.06 -0.04 2.99 2.85 1up1A1 ARG 88 H 0.14 0.09 0.11 -0.55 8.46 8.26 1up1A1 ARG 88 HA 0.12 0.17 0.67 -0.75 4.34 4.54 1up1A1 ARG 88 HB2 0.08 -0.01 0.06 -0.04 1.90 1.98 1up1A1 ARG 88 HB3 0.07 0.14 0.09 -0.04 1.80 2.06 1up1A1 ARG 88 HG2 0.08 0.02 -0.02 -0.04 1.67 1.71 1up1A1 ARG 88 HG3 0.09 -0.13 0.05 -0.04 1.67 1.65 1up1A1 ARG 88 HD2 0.06 -0.00 -0.11 -0.04 3.22 3.12 1up1A1 ARG 88 HD3 0.06 0.08 -0.03 -0.04 3.22 3.28 1up1A1 ALA 89 H 0.11 0.46 0.28 -0.55 8.40 8.70 1up1A1 ALA 89 HA 0.09 -0.09 0.39 -0.75 4.34 3.98 1up1A1 ALA 89 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1up1A1 VAL 90 H -0.01 -0.04 0.11 -0.55 8.24 7.75 1up1A1 VAL 90 HA -0.01 0.23 0.11 -0.75 4.13 3.72 1up1A1 VAL 90 HB -0.04 -0.10 0.05 -0.04 2.12 1.99 1up1A1 VAL 90 HG13 -0.08 0.01 0.01 -0.04 0.97 0.86 1up1A1 VAL 90 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.75 1up1A1 SER 91 H -0.02 0.25 -0.06 -0.55 8.46 8.08 1up1A1 SER 91 HA -0.02 -0.04 0.38 -0.75 4.49 4.06 1up1A1 SER 91 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.92 1up1A1 SER 91 HB3 -0.00 0.10 0.13 -0.04 3.93 4.11 1up1A1 ARG 92 H -0.02 0.10 0.01 -0.55 8.46 8.00 1up1A1 ARG 92 HA -0.02 0.21 0.42 -0.75 4.34 4.19 1up1A1 ARG 92 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 1up1A1 ARG 92 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 1up1A1 ARG 92 HG2 -0.02 0.04 0.01 -0.04 1.67 1.66 1up1A1 ARG 92 HG3 -0.03 0.03 -0.03 -0.04 1.67 1.60 1up1A1 ARG 92 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1up1A1 ARG 92 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1up1A1 GLY 99 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 1up1A1 GLY 99 HA3 -0.00 0.12 4.22 -0.51 4.01 7.83 1up1A1 ALA 100 H 0.01 0.19 0.06 -0.55 8.40 8.11 1up1A1 ALA 100 HA 0.01 -0.03 0.22 -0.75 4.34 3.78 1up1A1 ALA 100 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1up1A1 HIS 101 H 0.10 0.15 -0.31 -0.55 8.41 7.81 1up1A1 HIS 101 HA -0.02 0.11 0.80 -0.75 4.63 4.76 1up1A1 HIS 101 HB2 -0.01 -0.04 -0.09 -0.04 3.26 3.07 1up1A1 HIS 101 HB3 -0.00 0.01 -0.15 -0.04 3.20 3.01 1up1A1 HIS 101 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.92 1up1A1 HIS 101 HE1 -0.01 0.19 0.05 -0.04 7.75 7.93 1up1A1 LEU 102 H -0.37 0.03 0.02 -0.55 8.37 7.51 1up1A1 LEU 102 HA -0.04 0.25 0.59 -0.75 4.35 4.40 1up1A1 LEU 102 HB2 -0.24 -0.12 0.21 -0.04 1.64 1.45 1up1A1 LEU 102 HB3 -0.12 0.03 0.08 -0.04 1.64 1.58 1up1A1 LEU 102 HG -0.14 0.02 -0.01 -0.04 1.64 1.48 1up1A1 LEU 102 HD13 -0.17 -0.01 0.00 -0.04 0.93 0.71 1up1A1 LEU 102 HD23 -0.06 0.04 -0.05 -0.04 0.89 0.78 1up1A1 THR 103 H -0.21 0.05 0.07 -0.55 8.28 7.65 1up1A1 THR 103 HA 0.02 0.09 0.29 -0.75 4.39 4.03 1up1A1 THR 103 HB -0.05 -0.02 0.19 -0.04 4.32 4.40 1up1A1 THR 103 HG23 -0.30 0.00 -0.04 -0.04 1.22 0.84 1up1A1 VAL 104 H 0.12 0.32 0.33 -0.55 8.24 8.47 1up1A1 VAL 104 HA 0.11 0.14 0.80 -0.75 4.13 4.42 1up1A1 VAL 104 HB 0.06 -0.11 0.24 -0.04 2.12 2.27 1up1A1 VAL 104 HG13 0.10 0.01 -0.37 -0.04 0.97 0.68 1up1A1 VAL 104 HG23 0.09 0.04 -0.02 -0.04 0.95 1.02 1up1A1 LYS 105 H 0.08 0.14 0.18 -0.55 8.42 8.27 1up1A1 LYS 105 HA 0.14 0.19 0.81 -0.75 4.32 4.71 1up1A1 LYS 105 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 1up1A1 LYS 105 HB3 0.14 0.13 0.09 -0.04 1.79 2.10 1up1A1 LYS 105 HG2 0.13 -0.11 -0.42 -0.04 1.46 1.01 1up1A1 LYS 105 HG3 0.11 -0.02 -0.24 -0.04 1.46 1.27 1up1A1 LYS 105 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 1up1A1 LYS 105 HD3 0.09 -0.07 -0.63 -0.04 1.68 1.04 1up1A1 LYS 105 HE2 0.11 -0.16 -0.10 -0.04 2.99 2.81 1up1A1 LYS 105 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 1up1A1 LYS 106 H 0.10 0.18 0.15 -0.55 8.42 8.29 1up1A1 LYS 106 HA 0.13 0.37 1.35 -0.75 4.32 5.42 1up1A1 LYS 106 HB2 0.05 -0.08 -0.08 -0.04 1.87 1.72 1up1A1 LYS 106 HB3 0.07 0.10 0.04 -0.04 1.79 1.96 1up1A1 LYS 106 HG2 0.20 0.13 -0.10 -0.04 1.46 1.65 1up1A1 LYS 106 HG3 0.09 -0.03 -0.26 -0.04 1.46 1.21 1up1A1 LYS 106 HD2 0.04 -0.03 -0.25 -0.04 1.69 1.42 1up1A1 LYS 106 HD3 0.21 0.00 -0.18 -0.04 1.68 1.67 1up1A1 LYS 106 HE2 -0.01 -0.02 -0.18 -0.04 2.99 2.74 1up1A1 LYS 106 HE3 -0.03 -0.02 -0.14 -0.04 2.99 2.76 1up1A1 ILE 107 H 0.09 0.54 0.39 -0.55 8.25 8.72 1up1A1 ILE 107 HA 0.12 0.18 1.21 -0.75 4.18 4.93 1up1A1 ILE 107 HB -0.04 0.15 0.02 -0.04 1.89 1.98 1up1A1 ILE 107 HG12 0.03 0.08 0.10 -0.04 1.49 1.67 1up1A1 ILE 107 HG13 -0.19 -0.18 -0.12 -0.04 1.21 0.68 1up1A1 ILE 107 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.67 1up1A1 ILE 107 HD13 -0.60 0.00 -0.14 -0.04 0.88 0.11 1up1A1 PHE 108 H 0.22 0.62 0.23 -0.55 8.34 8.85 1up1A1 PHE 108 HA -0.43 0.18 0.96 -0.75 4.62 4.57 1up1A1 PHE 108 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 1up1A1 PHE 108 HB3 -0.03 0.05 0.08 -0.04 3.06 3.12 1up1A1 PHE 108 HD2 -0.23 -0.02 -0.13 -0.04 7.28 6.85 1up1A1 PHE 108 HE2 -0.46 -0.01 -0.07 -0.04 7.38 6.80 1up1A1 PHE 108 HZ -0.25 -0.04 -0.03 -0.04 7.32 6.96 1up1A1 VAL 109 H -0.76 0.75 0.33 -0.55 8.24 8.01 1up1A1 VAL 109 HA -0.24 0.27 0.91 -0.75 4.13 4.32 1up1A1 VAL 109 HB -0.23 -0.15 0.08 -0.04 2.12 1.79 1up1A1 VAL 109 HG13 0.08 0.00 -0.20 -0.04 0.97 0.81 1up1A1 VAL 109 HG23 -0.28 0.02 -0.29 -0.04 0.95 0.35 1up1A1 GLY 110 H -0.25 0.76 0.30 -0.55 8.43 8.69 1up1A1 GLY 110 HA2 -0.31 0.14 1.18 -0.51 4.01 4.52 1up1A1 GLY 110 HA3 -0.18 0.05 0.41 -0.51 4.01 3.78 1up1A1 GLY 111 H -0.03 0.36 0.36 -0.55 8.43 8.58 1up1A1 GLY 111 HA2 -0.05 -0.00 0.41 -0.51 4.01 3.86 1up1A1 GLY 111 HA3 -0.03 0.17 0.57 -0.51 4.01 4.21 1up1A1 ILE 112 H -0.11 0.28 -0.14 -0.55 8.25 7.73 1up1A1 ILE 112 HA -0.30 0.24 0.67 -0.75 4.18 4.03 1up1A1 ILE 112 HB -0.05 -0.05 -0.06 -0.04 1.89 1.69 1up1A1 ILE 112 HG12 -0.09 0.02 -0.50 -0.04 1.49 0.88 1up1A1 ILE 112 HG13 -0.08 0.18 -0.33 -0.04 1.21 0.93 1up1A1 ILE 112 HG23 -0.04 0.01 -0.36 -0.04 0.93 0.50 1up1A1 ILE 112 HD13 -0.07 -0.00 -0.28 -0.04 0.88 0.48 1up1A1 LYS 113 H -0.15 0.04 -0.05 -0.55 8.42 7.71 1up1A1 LYS 113 HA -0.08 0.07 0.26 -0.75 4.32 3.81 1up1A1 LYS 113 HB2 -0.32 0.22 -0.05 -0.04 1.87 1.67 1up1A1 LYS 113 HB3 -0.07 -0.15 0.18 -0.04 1.79 1.72 1up1A1 LYS 113 HG2 -0.10 0.00 -0.03 -0.04 1.46 1.29 1up1A1 LYS 113 HG3 -0.35 0.07 -0.43 -0.04 1.46 0.71 1up1A1 LYS 113 HD2 0.03 0.04 -0.08 -0.04 1.69 1.64 1up1A1 LYS 113 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1up1A1 LYS 113 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1up1A1 LYS 113 HE3 -0.01 0.09 -0.04 -0.04 2.99 3.00 1up1A1 GLU 114 H -0.01 0.14 0.15 -0.55 8.60 8.33 1up1A1 GLU 114 HA -0.01 0.14 0.65 -0.75 4.29 4.31 1up1A1 GLU 114 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1up1A1 GLU 114 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1up1A1 GLU 114 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 1up1A1 GLU 114 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 1up1A1 ASP 115 H 0.05 0.09 -0.02 -0.55 8.40 7.98 1up1A1 ASP 115 HA 0.07 0.14 0.47 -0.75 4.63 4.56 1up1A1 ASP 115 HB2 0.08 -0.00 0.12 -0.04 2.71 2.87 1up1A1 ASP 115 HB3 0.07 -0.03 0.07 -0.04 2.70 2.76 1up1A1 THR 116 H 0.06 0.19 -0.46 -0.55 8.28 7.51 1up1A1 THR 116 HA 0.29 0.05 0.65 -0.75 4.39 4.62 1up1A1 THR 116 HB 0.03 -0.00 -0.07 -0.04 4.32 4.23 1up1A1 THR 116 HG23 0.12 -0.03 -0.21 -0.04 1.22 1.06 1up1A1 GLU 117 H 0.28 0.10 0.20 -0.55 8.60 8.63 1up1A1 GLU 117 HA -0.00 0.29 0.86 -0.75 4.29 4.68 1up1A1 GLU 117 HB2 -0.46 -0.08 0.09 -0.04 2.09 1.60 1up1A1 GLU 117 HB3 0.04 -0.08 0.14 -0.04 1.99 2.05 1up1A1 GLU 117 HG2 0.05 0.05 -0.01 -0.04 2.34 2.38 1up1A1 GLU 117 HG3 0.07 0.13 -0.25 -0.04 2.34 2.25 1up1A1 GLU 118 H -0.01 0.25 0.15 -0.55 8.60 8.45 1up1A1 GLU 118 HA 0.00 0.07 0.34 -0.75 4.29 3.95 1up1A1 GLU 118 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 1up1A1 GLU 118 HB3 0.02 0.01 0.16 -0.04 1.99 2.14 1up1A1 GLU 118 HG2 0.03 -0.00 -0.29 -0.04 2.34 2.04 1up1A1 GLU 118 HG3 0.01 -0.03 0.00 -0.04 2.34 2.29 1up1A1 HIS 119 H 0.05 0.11 -0.21 -0.55 8.41 7.81 1up1A1 HIS 119 HA -0.01 0.10 0.43 -0.75 4.63 4.39 1up1A1 HIS 119 HB2 -0.05 0.07 0.07 -0.04 3.26 3.31 1up1A1 HIS 119 HB3 -0.07 0.03 0.07 -0.04 3.20 3.18 1up1A1 HIS 119 HD2 -0.21 -0.07 0.01 -0.04 6.97 6.66 1up1A1 HIS 119 HE1 -0.09 0.05 -0.03 -0.04 7.75 7.64 1up1A1 HIS 120 H -0.69 0.25 -0.32 -0.55 8.41 7.10 1up1A1 HIS 120 HA -0.15 0.09 0.49 -0.75 4.63 4.30 1up1A1 HIS 120 HB2 -0.15 0.17 0.11 -0.04 3.26 3.36 1up1A1 HIS 120 HB3 -0.11 -0.03 -0.07 -0.04 3.20 2.95 1up1A1 HIS 120 HD2 -0.16 0.03 -0.00 -0.04 6.97 6.80 1up1A1 HIS 120 HE1 -0.01 0.29 0.15 -0.04 7.75 8.13 1up1A1 LEU 121 H 0.06 0.31 -0.12 -0.55 8.37 8.08 1up1A1 LEU 121 HA 0.22 0.06 0.36 -0.75 4.35 4.23 1up1A1 LEU 121 HB2 0.10 0.09 0.08 -0.04 1.64 1.87 1up1A1 LEU 121 HB3 0.27 0.00 -0.07 -0.04 1.64 1.80 1up1A1 LEU 121 HG 0.08 0.05 -0.13 -0.04 1.64 1.61 1up1A1 LEU 121 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1up1A1 LEU 121 HD23 0.19 0.00 -0.16 -0.04 0.89 0.89 1up1A1 ARG 122 H 0.09 0.65 -0.09 -0.55 8.46 8.56 1up1A1 ARG 122 HA 0.15 0.02 0.30 -0.75 4.34 4.05 1up1A1 ARG 122 HB2 0.06 -0.01 0.04 -0.04 1.90 1.95 1up1A1 ARG 122 HB3 0.08 -0.03 0.12 -0.04 1.80 1.93 1up1A1 ARG 122 HG2 0.07 0.04 -0.28 -0.04 1.67 1.46 1up1A1 ARG 122 HG3 0.07 -0.02 -0.03 -0.04 1.67 1.64 1up1A1 ARG 122 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 1up1A1 ARG 122 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 1up1A1 ASP 123 H 0.10 0.54 -0.11 -0.55 8.40 8.38 1up1A1 ASP 123 HA 0.08 0.01 0.33 -0.75 4.63 4.29 1up1A1 ASP 123 HB2 0.11 0.07 0.16 -0.04 2.71 3.01 1up1A1 ASP 123 HB3 0.09 -0.03 0.03 -0.04 2.70 2.75 1up1A1 TYR 124 H 0.15 0.32 -0.46 -0.55 8.29 7.75 1up1A1 TYR 124 HA -0.05 0.09 0.66 -0.75 4.56 4.52 1up1A1 TYR 124 HB2 -0.13 -0.04 0.11 -0.04 3.06 2.96 1up1A1 TYR 124 HB3 -0.36 0.02 0.16 -0.04 2.98 2.76 1up1A1 TYR 124 HD2 -1.11 -0.03 -0.04 -0.04 7.15 5.94 1up1A1 TYR 124 HE2 -0.12 -0.00 -0.05 -0.04 6.85 6.64 1up1A1 PHE 125 H 0.14 0.72 0.14 -0.55 8.34 8.78 1up1A1 PHE 125 HA 0.20 0.07 0.32 -0.75 4.62 4.46 1up1A1 PHE 125 HB2 0.17 0.09 0.04 -0.04 3.15 3.40 1up1A1 PHE 125 HB3 0.47 -0.06 -0.02 -0.04 3.06 3.41 1up1A1 PHE 125 HD2 0.09 0.00 -0.03 -0.04 7.28 7.30 1up1A1 PHE 125 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.14 1up1A1 PHE 125 HZ -0.02 0.01 -0.15 -0.04 7.32 7.13 1up1A1 GLU 126 H 0.16 0.60 -0.30 -0.55 8.60 8.51 1up1A1 GLU 126 HA 0.23 0.15 0.48 -0.75 4.29 4.40 1up1A1 GLU 126 HB2 0.09 -0.08 0.09 -0.04 2.09 2.14 1up1A1 GLU 126 HB3 0.11 -0.01 0.09 -0.04 1.99 2.14 1up1A1 GLU 126 HG2 0.06 0.19 -0.05 -0.04 2.34 2.50 1up1A1 GLU 126 HG3 0.04 -0.02 -0.30 -0.04 2.34 2.02 1up1A1 GLN 127 H -0.00 0.38 -0.35 -0.55 8.47 7.95 1up1A1 GLN 127 HA -0.05 0.08 0.60 -0.75 4.36 4.24 1up1A1 GLN 127 HB2 -0.29 0.12 0.06 -0.04 2.15 2.00 1up1A1 GLN 127 HB3 -0.19 -0.05 0.14 -0.04 2.02 1.87 1up1A1 GLN 127 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.24 1up1A1 GLN 127 HG3 -0.05 0.16 0.07 -0.04 2.39 2.52 1up1A1 GLN 127 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.85 1up1A1 GLN 127 HE22 -0.07 -0.01 0.03 -0.04 7.69 7.61 1up1A1 TYR 128 H 0.19 0.43 -0.44 -0.55 8.29 7.92 1up1A1 TYR 128 HA -0.06 0.14 0.83 -0.75 4.56 4.72 1up1A1 TYR 128 HB2 0.02 0.20 0.11 -0.04 3.06 3.36 1up1A1 TYR 128 HB3 -0.22 -0.07 0.03 -0.04 2.98 2.68 1up1A1 TYR 128 HD2 -0.08 -0.01 -0.01 -0.04 7.15 7.00 1up1A1 TYR 128 HE2 -0.26 -0.00 -0.13 -0.04 6.85 6.42 1up1A1 GLY 129 H 0.19 0.35 -0.03 -0.55 8.43 8.40 1up1A1 GLY 129 HA2 0.06 0.07 0.26 -0.51 4.01 3.89 1up1A1 GLY 129 HA3 0.05 -0.02 0.45 -0.51 4.01 3.97 1up1A1 LYS 130 H 0.11 0.10 0.15 -0.55 8.42 8.23 1up1A1 LYS 130 HA 0.12 0.13 0.58 -0.75 4.32 4.39 1up1A1 LYS 130 HB2 0.06 0.04 0.13 -0.04 1.87 2.07 1up1A1 LYS 130 HB3 0.08 -0.11 0.15 -0.04 1.79 1.87 1up1A1 LYS 130 HG2 0.05 0.10 -0.20 -0.04 1.46 1.37 1up1A1 LYS 130 HG3 0.05 0.01 0.07 -0.04 1.46 1.55 1up1A1 LYS 130 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1up1A1 LYS 130 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1up1A1 LYS 130 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1up1A1 LYS 130 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1up1A1 ILE 131 H 0.09 0.17 0.23 -0.55 8.25 8.19 1up1A1 ILE 131 HA -0.16 0.09 0.70 -0.75 4.18 4.06 1up1A1 ILE 131 HB -0.00 -0.02 0.08 -0.04 1.89 1.91 1up1A1 ILE 131 HG12 -0.44 -0.01 -0.19 -0.04 1.49 0.82 1up1A1 ILE 131 HG13 0.15 0.18 -0.11 -0.04 1.21 1.39 1up1A1 ILE 131 HG23 -0.16 -0.01 -0.29 -0.04 0.93 0.43 1up1A1 ILE 131 HD13 0.11 -0.03 -0.15 -0.04 0.88 0.77 1up1A1 GLU 132 H -0.12 0.79 0.45 -0.55 8.60 9.18 1up1A1 GLU 132 HA -0.02 0.19 0.97 -0.75 4.29 4.68 1up1A1 GLU 132 HB2 -0.02 0.05 -0.08 -0.04 2.09 2.00 1up1A1 GLU 132 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1up1A1 GLU 132 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 1up1A1 GLU 132 HG3 0.03 -0.05 -0.37 -0.04 2.34 1.91 1up1A1 VAL 133 H -0.12 0.41 0.32 -0.55 8.24 8.30 1up1A1 VAL 133 HA -0.04 0.22 0.94 -0.75 4.13 4.50 1up1A1 VAL 133 HB -0.05 -0.08 0.04 -0.04 2.12 1.99 1up1A1 VAL 133 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 1up1A1 VAL 133 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 1up1A1 ILE 134 H -0.04 0.26 0.12 -0.55 8.25 8.05 1up1A1 ILE 134 HA -0.06 0.27 1.00 -0.75 4.18 4.64 1up1A1 ILE 134 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 1up1A1 ILE 134 HG12 -0.07 0.05 -0.08 -0.04 1.49 1.35 1up1A1 ILE 134 HG13 -0.06 -0.05 -0.39 -0.04 1.21 0.67 1up1A1 ILE 134 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.72 1up1A1 ILE 134 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1up1A1 GLU 135 H 0.01 0.78 0.21 -0.55 8.60 9.06 1up1A1 GLU 135 HA -0.01 0.19 0.98 -0.75 4.29 4.70 1up1A1 GLU 135 HB2 0.02 -0.00 -0.09 -0.04 2.09 1.98 1up1A1 GLU 135 HB3 0.13 -0.06 0.20 -0.04 1.99 2.22 1up1A1 GLU 135 HG2 0.02 0.04 -0.27 -0.04 2.34 2.08 1up1A1 GLU 135 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 1up1A1 ILE 136 H -0.03 0.20 0.10 -0.55 8.25 7.97 1up1A1 ILE 136 HA -0.12 0.07 0.78 -0.75 4.18 4.15 1up1A1 ILE 136 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 1up1A1 ILE 136 HG12 -0.05 0.04 -0.13 -0.04 1.49 1.31 1up1A1 ILE 136 HG13 -0.03 -0.07 -0.12 -0.04 1.21 0.95 1up1A1 ILE 136 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.73 1up1A1 ILE 136 HD13 -0.01 0.04 -0.14 -0.04 0.88 0.72 1up1A1 MET 137 H -0.34 0.53 0.42 -0.55 8.47 8.53 1up1A1 MET 137 HA -0.16 0.08 0.47 -0.75 4.52 4.15 1up1A1 MET 137 HB2 -1.17 -0.06 0.10 -0.04 2.15 0.98 1up1A1 MET 137 HB3 -0.49 0.01 -0.01 -0.04 2.03 1.51 1up1A1 MET 137 HG2 -0.50 0.04 -0.04 -0.04 2.63 2.09 1up1A1 MET 137 HG3 -0.72 -0.01 -0.10 -0.04 2.56 1.69 1up1A1 MET 137 HE3 0.15 0.00 -0.05 -0.04 2.10 2.16 1up1A1 THR 138 H -0.09 0.24 0.19 -0.55 8.28 8.08 1up1A1 THR 138 HA -0.06 0.16 0.82 -0.75 4.39 4.55 1up1A1 THR 138 HB -0.02 0.05 -0.29 -0.04 4.32 4.01 1up1A1 THR 138 HG23 -0.04 0.01 -0.28 -0.04 1.22 0.87 1up1A1 ASP 139 H -0.01 0.80 0.08 -0.55 8.40 8.72 1up1A1 ASP 139 HA 0.02 0.06 0.38 -0.75 4.63 4.34 1up1A1 ASP 139 HB2 0.02 0.22 0.13 -0.04 2.71 3.03 1up1A1 ASP 139 HB3 0.01 -0.35 0.21 -0.04 2.70 2.53 1up1A1 ARG 140 H 0.02 0.15 0.22 -0.55 8.46 8.30 1up1A1 ARG 140 HA 0.01 0.13 0.36 -0.75 4.34 4.09 1up1A1 ARG 140 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 1up1A1 ARG 140 HB3 0.02 -0.07 0.16 -0.04 1.80 1.87 1up1A1 ARG 140 HG2 0.01 0.00 -0.01 -0.04 1.67 1.64 1up1A1 ARG 140 HG3 0.01 0.02 -0.29 -0.04 1.67 1.36 1up1A1 ARG 140 HD2 0.01 0.02 0.14 -0.04 3.22 3.35 1up1A1 ARG 140 HD3 0.01 0.00 0.04 -0.04 3.22 3.22 1up1A1 GLY 141 H 0.01 -0.06 -0.19 -0.55 8.43 7.65 1up1A1 GLY 141 HA2 0.01 0.23 0.69 -0.51 4.01 4.43 1up1A1 GLY 141 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 1up1A1 SER 142 H 0.01 -0.11 -0.04 -0.55 8.46 7.77 1up1A1 SER 142 HA 0.00 0.28 0.83 -0.75 4.49 4.85 1up1A1 SER 142 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1up1A1 SER 142 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1up1A1 GLY 143 H 0.00 0.32 0.04 -0.55 8.43 8.25 1up1A1 GLY 143 HA2 -0.01 0.11 0.21 -0.51 4.01 3.82 1up1A1 GLY 143 HA3 -0.00 0.15 0.54 -0.51 4.01 4.19 1up1A1 LYS 144 H 0.00 -0.07 -0.22 -0.55 8.42 7.58 1up1A1 LYS 144 HA -0.00 0.14 0.49 -0.75 4.32 4.20 1up1A1 LYS 144 HB2 0.01 -0.12 0.06 -0.04 1.87 1.78 1up1A1 LYS 144 HB3 0.01 0.14 -0.02 -0.04 1.79 1.87 1up1A1 LYS 144 HG2 0.01 0.04 0.02 -0.04 1.46 1.48 1up1A1 LYS 144 HG3 0.01 0.03 -0.07 -0.04 1.46 1.38 1up1A1 LYS 144 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1up1A1 LYS 144 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1up1A1 LYS 144 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1up1A1 LYS 144 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1up1A1 LYS 145 H -0.01 0.13 0.21 -0.55 8.42 8.21 1up1A1 LYS 145 HA -0.05 0.19 0.61 -0.75 4.32 4.32 1up1A1 LYS 145 HB2 -0.01 -0.07 0.24 -0.04 1.87 1.99 1up1A1 LYS 145 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 1up1A1 LYS 145 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 1up1A1 LYS 145 HG3 -0.01 -0.03 0.14 -0.04 1.46 1.52 1up1A1 LYS 145 HD2 0.00 0.38 0.20 -0.04 1.69 2.23 1up1A1 LYS 145 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1up1A1 LYS 145 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.88 1up1A1 LYS 145 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 1up1A1 ARG 146 H -0.10 0.71 0.32 -0.55 8.46 8.84 1up1A1 ARG 146 HA 0.05 0.14 0.60 -0.75 4.34 4.38 1up1A1 ARG 146 HB2 -0.20 0.02 -0.07 -0.04 1.90 1.60 1up1A1 ARG 146 HB3 0.27 -0.00 0.03 -0.04 1.80 2.05 1up1A1 ARG 146 HG2 0.05 -0.01 -0.14 -0.04 1.67 1.53 1up1A1 ARG 146 HG3 -0.04 -0.03 -0.37 -0.04 1.67 1.19 1up1A1 ARG 146 HD2 0.07 -0.07 -0.25 -0.04 3.22 2.93 1up1A1 ARG 146 HD3 0.02 0.01 -0.22 -0.04 3.22 2.99 1up1A1 GLY 147 H -0.04 0.17 -0.09 -0.55 8.43 7.92 1up1A1 GLY 147 HA2 -0.03 0.13 0.26 -0.51 4.01 3.86 1up1A1 GLY 147 HA3 0.05 0.15 0.66 -0.51 4.01 4.35 1up1A1 PHE 148 H -0.15 0.22 0.13 -0.55 8.34 7.99 1up1A1 PHE 148 HA -0.30 0.19 0.70 -0.75 4.62 4.45 1up1A1 PHE 148 HB2 -0.77 0.12 0.15 -0.04 3.15 2.60 1up1A1 PHE 148 HB3 -0.20 0.01 -0.02 -0.04 3.06 2.81 1up1A1 PHE 148 HD2 -0.23 0.06 -0.28 -0.04 7.28 6.79 1up1A1 PHE 148 HE2 0.26 0.02 -0.10 -0.04 7.38 7.51 1up1A1 PHE 148 HZ 0.16 0.01 -0.07 -0.04 7.32 7.37 1up1A1 ALA 149 H -0.40 0.75 0.45 -0.55 8.40 8.65 1up1A1 ALA 149 HA -0.27 0.14 0.95 -0.75 4.34 4.41 1up1A1 ALA 149 HB3 -0.13 -0.01 -0.12 -0.04 1.41 1.12 1up1A1 PHE 150 H 0.04 0.58 0.32 -0.55 8.34 8.73 1up1A1 PHE 150 HA -0.04 0.42 1.04 -0.75 4.62 5.29 1up1A1 PHE 150 HB2 -0.02 -0.07 0.13 -0.04 3.15 3.15 1up1A1 PHE 150 HB3 -0.00 0.03 -0.02 -0.04 3.06 3.03 1up1A1 PHE 150 HD2 0.06 0.04 -0.13 -0.04 7.28 7.21 1up1A1 PHE 150 HE2 0.30 -0.01 -0.10 -0.04 7.38 7.53 1up1A1 PHE 150 HZ 0.38 0.01 -0.07 -0.04 7.32 7.59 1up1A1 VAL 151 H -0.07 0.47 0.25 -0.55 8.24 8.34 1up1A1 VAL 151 HA -0.16 0.26 1.16 -0.75 4.13 4.63 1up1A1 VAL 151 HB -0.43 -0.01 0.06 -0.04 2.12 1.69 1up1A1 VAL 151 HG13 -0.71 0.01 -0.14 -0.04 0.97 0.09 1up1A1 VAL 151 HG23 -0.25 -0.01 -0.18 -0.04 0.95 0.46 1up1A1 THR 152 H -0.21 0.78 0.38 -0.55 8.28 8.67 1up1A1 THR 152 HA -0.03 0.27 1.12 -0.75 4.39 5.00 1up1A1 THR 152 HB -0.07 -0.12 0.20 -0.04 4.32 4.29 1up1A1 THR 152 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 1up1A1 PHE 153 H 0.22 0.80 0.36 -0.55 8.34 9.16 1up1A1 PHE 153 HA 0.01 0.14 1.02 -0.75 4.62 5.04 1up1A1 PHE 153 HB2 0.00 0.06 0.12 -0.04 3.15 3.29 1up1A1 PHE 153 HB3 0.01 -0.06 0.14 -0.04 3.06 3.12 1up1A1 PHE 153 HD2 0.00 0.12 -0.31 -0.04 7.28 7.05 1up1A1 PHE 153 HE2 -0.04 0.13 -0.18 -0.04 7.38 7.24 1up1A1 PHE 153 HZ -0.17 -0.01 -0.13 -0.04 7.32 6.97 1up1A1 ASP 154 H 0.18 0.49 0.25 -0.55 8.40 8.78 1up1A1 ASP 154 HA 0.07 0.15 0.72 -0.75 4.63 4.82 1up1A1 ASP 154 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1up1A1 ASP 154 HB3 0.06 0.03 0.03 -0.04 2.70 2.78 1up1A1 ASP 155 H 0.13 0.13 -0.18 -0.55 8.40 7.93 1up1A1 ASP 155 HA 0.04 0.18 0.78 -0.75 4.63 4.87 1up1A1 ASP 155 HB2 -0.00 0.15 -0.25 -0.04 2.71 2.57 1up1A1 ASP 155 HB3 -0.04 -0.06 0.03 -0.04 2.70 2.59 1up1A1 HIS 156 H 0.05 0.23 0.11 -0.55 8.41 8.25 1up1A1 HIS 156 HA 0.03 0.26 0.43 -0.75 4.63 4.60 1up1A1 HIS 156 HB2 0.03 0.02 0.13 -0.04 3.26 3.40 1up1A1 HIS 156 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.17 1up1A1 HIS 156 HD2 0.04 0.01 0.06 -0.04 6.97 7.04 1up1A1 HIS 156 HE1 0.05 0.03 0.08 -0.04 7.75 7.86 1up1A1 ASP 157 H -0.62 0.11 -0.23 -0.55 8.40 7.11 1up1A1 ASP 157 HA -0.12 0.06 0.37 -0.75 4.63 4.19 1up1A1 ASP 157 HB2 -0.34 0.03 0.08 -0.04 2.71 2.45 1up1A1 ASP 157 HB3 -0.17 0.06 -0.01 -0.04 2.70 2.54 1up1A1 SER 158 H -0.19 0.15 -0.23 -0.55 8.46 7.65 1up1A1 SER 158 HA -0.15 0.26 0.46 -0.75 4.49 4.31 1up1A1 SER 158 HB2 -0.56 0.04 0.07 -0.04 3.95 3.45 1up1A1 SER 158 HB3 -0.96 -0.01 -0.22 -0.04 3.93 2.70 1up1A1 VAL 159 H -0.22 0.20 -0.21 -0.55 8.24 7.46 1up1A1 VAL 159 HA -0.24 0.01 0.29 -0.75 4.13 3.44 1up1A1 VAL 159 HB 0.01 0.24 0.17 -0.04 2.12 2.50 1up1A1 VAL 159 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.76 1up1A1 VAL 159 HG23 0.04 -0.06 -0.27 -0.04 0.95 0.62 1up1A1 ASP 160 H -0.02 0.47 -0.07 -0.55 8.40 8.23 1up1A1 ASP 160 HA 0.02 0.05 0.40 -0.75 4.63 4.34 1up1A1 ASP 160 HB2 0.05 0.02 0.16 -0.04 2.71 2.89 1up1A1 ASP 160 HB3 0.06 0.01 0.02 -0.04 2.70 2.74 1up1A1 LYS 161 H -0.03 0.61 -0.19 -0.55 8.42 8.26 1up1A1 LYS 161 HA 0.06 0.01 0.44 -0.75 4.32 4.08 1up1A1 LYS 161 HB2 0.11 0.16 0.21 -0.04 1.87 2.30 1up1A1 LYS 161 HB3 0.27 -0.06 0.02 -0.04 1.79 1.98 1up1A1 LYS 161 HG2 0.07 -0.07 0.03 -0.04 1.46 1.45 1up1A1 LYS 161 HG3 0.03 0.08 0.07 -0.04 1.46 1.60 1up1A1 LYS 161 HD2 0.09 -0.03 0.03 -0.04 1.69 1.74 1up1A1 LYS 161 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 1up1A1 LYS 161 HE2 -0.01 -0.08 -0.22 -0.04 2.99 2.64 1up1A1 LYS 161 HE3 0.13 0.05 0.11 -0.04 2.99 3.23 1up1A1 ILE 162 H -0.19 0.43 -0.19 -0.55 8.25 7.76 1up1A1 ILE 162 HA -0.32 0.01 0.36 -0.75 4.18 3.49 1up1A1 ILE 162 HB -0.27 0.05 0.12 -0.04 1.89 1.75 1up1A1 ILE 162 HG12 -1.26 -0.06 -0.03 -0.04 1.49 0.10 1up1A1 ILE 162 HG13 -0.98 0.13 0.04 -0.04 1.21 0.37 1up1A1 ILE 162 HG23 -0.29 -0.02 -0.23 -0.04 0.93 0.35 1up1A1 ILE 162 HD13 -0.43 -0.05 -0.19 -0.04 0.88 0.17 1up1A1 VAL 163 H -0.03 0.59 -0.08 -0.55 8.24 8.18 1up1A1 VAL 163 HA 0.10 0.07 0.18 -0.75 4.13 3.73 1up1A1 VAL 163 HB 0.04 -0.01 0.08 -0.04 2.12 2.18 1up1A1 VAL 163 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1up1A1 VAL 163 HG23 0.02 0.07 -0.04 -0.04 0.95 0.96 1up1A1 ILE 164 H 0.05 0.26 -0.54 -0.55 8.25 7.46 1up1A1 ILE 164 HA 0.02 0.11 0.66 -0.75 4.18 4.22 1up1A1 ILE 164 HB 0.02 -0.12 0.10 -0.04 1.89 1.86 1up1A1 ILE 164 HG12 0.06 0.26 0.06 -0.04 1.49 1.83 1up1A1 ILE 164 HG13 0.05 -0.09 -0.23 -0.04 1.21 0.90 1up1A1 ILE 164 HG23 0.03 0.06 -0.02 -0.04 0.93 0.96 1up1A1 ILE 164 HD13 0.05 -0.04 0.00 -0.04 0.88 0.85 1up1A1 GLN 165 H 0.09 0.43 -0.24 -0.55 8.47 8.21 1up1A1 GLN 165 HA -0.01 -0.07 0.61 -0.75 4.36 4.14 1up1A1 GLN 165 HB2 -0.09 0.22 0.16 -0.04 2.15 2.39 1up1A1 GLN 165 HB3 -0.23 -0.04 0.10 -0.04 2.02 1.80 1up1A1 GLN 165 HG2 0.17 0.22 0.13 -0.04 2.40 2.88 1up1A1 GLN 165 HG3 0.33 -0.06 0.08 -0.04 2.39 2.70 1up1A1 GLN 165 HE21 0.08 -0.09 0.02 -0.04 6.97 6.94 1up1A1 GLN 165 HE22 0.09 0.07 -0.04 -0.04 7.69 7.77 1up1A1 LYS 166 H -0.12 0.05 0.20 -0.55 8.42 7.99 1up1A1 LYS 166 HA -0.25 0.15 0.53 -0.75 4.32 3.99 1up1A1 LYS 166 HB2 -0.53 -0.07 0.10 -0.04 1.87 1.33 1up1A1 LYS 166 HB3 -0.90 -0.03 0.04 -0.04 1.79 0.86 1up1A1 LYS 166 HG2 -0.15 0.11 0.05 -0.04 1.46 1.44 1up1A1 LYS 166 HG3 -0.10 -0.03 0.10 -0.04 1.46 1.39 1up1A1 LYS 166 HD2 -0.13 0.01 0.04 -0.04 1.69 1.57 1up1A1 LYS 166 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.58 1up1A1 LYS 166 HE2 -0.34 -0.01 0.00 -0.04 2.99 2.60 1up1A1 LYS 166 HE3 -0.37 0.02 0.02 -0.04 2.99 2.61 1up1A1 TYR 167 H -0.16 0.08 -0.06 -0.55 8.29 7.60 1up1A1 TYR 167 HA -0.05 0.27 0.90 -0.75 4.56 4.93 1up1A1 TYR 167 HB2 -0.05 -0.05 -0.07 -0.04 3.06 2.86 1up1A1 TYR 167 HB3 -0.03 -0.01 -0.02 -0.04 2.98 2.88 1up1A1 TYR 167 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.07 1up1A1 TYR 167 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1up1A1 HIS 168 H 0.16 0.30 0.11 -0.55 8.41 8.43 1up1A1 HIS 168 HA 0.14 0.11 0.57 -0.75 4.63 4.70 1up1A1 HIS 168 HB2 0.11 0.07 0.01 -0.04 3.26 3.42 1up1A1 HIS 168 HB3 0.07 -0.06 -0.08 -0.04 3.20 3.09 1up1A1 HIS 168 HD2 0.12 -0.01 -0.21 -0.04 6.97 6.82 1up1A1 HIS 168 HE1 0.05 -0.04 0.05 -0.04 7.75 7.77 1up1A1 THR 169 H -0.13 0.23 0.02 -0.55 8.28 7.85 1up1A1 THR 169 HA -0.07 0.53 1.06 -0.75 4.39 5.16 1up1A1 THR 169 HB -0.09 -0.03 0.09 -0.04 4.32 4.24 1up1A1 THR 169 HG23 -0.09 -0.02 -0.31 -0.04 1.22 0.75 1up1A1 VAL 170 H -0.12 0.70 0.09 -0.55 8.24 8.35 1up1A1 VAL 170 HA -0.31 0.14 0.80 -0.75 4.13 4.00 1up1A1 VAL 170 HB -0.09 0.03 -0.05 -0.04 2.12 1.97 1up1A1 VAL 170 HG13 -0.05 0.01 -0.29 -0.04 0.97 0.59 1up1A1 VAL 170 HG23 -0.61 0.01 -0.29 -0.04 0.95 0.02 1up1A1 ASN 171 H -0.20 0.20 0.07 -0.55 8.53 8.05 1up1A1 ASN 171 HA -0.35 0.05 0.33 -0.75 4.76 4.03 1up1A1 ASN 171 HB2 -0.61 -0.10 -0.09 -0.04 2.88 2.03 1up1A1 ASN 171 HB3 -0.09 0.24 0.02 -0.04 2.79 2.92 1up1A1 ASN 171 HD21 -0.02 0.01 -0.20 -0.04 7.03 6.78 1up1A1 ASN 171 HD22 0.12 0.04 -0.11 -0.04 7.74 7.75 1up1A1 GLY 172 H -0.19 0.07 -0.28 -0.55 8.43 7.50 1up1A1 GLY 172 HA2 -0.15 0.00 0.20 -0.51 4.01 3.55 1up1A1 GLY 172 HA3 -0.25 0.07 0.27 -0.51 4.01 3.60 1up1A1 HIS 173 H -0.19 0.38 -1.02 -0.55 8.41 7.03 1up1A1 HIS 173 HA -0.04 0.07 0.61 -0.75 4.63 4.51 1up1A1 HIS 173 HB2 -0.07 0.09 0.07 -0.04 3.26 3.31 1up1A1 HIS 173 HB3 -0.03 0.20 -0.04 -0.04 3.20 3.29 1up1A1 HIS 173 HD2 -0.10 -0.06 0.08 -0.04 6.97 6.85 1up1A1 HIS 173 HE1 -0.03 -0.12 -0.04 -0.04 7.75 7.51 1up1A1 ASN 174 H 0.08 0.16 0.17 -0.55 8.53 8.40 1up1A1 ASN 174 HA 0.05 0.21 0.89 -0.75 4.76 5.16 1up1A1 ASN 174 HB2 0.03 -0.02 0.11 -0.04 2.88 2.96 1up1A1 ASN 174 HB3 0.06 -0.03 0.23 -0.04 2.79 3.02 1up1A1 ASN 174 HD21 0.19 0.02 -0.00 -0.04 7.03 7.19 1up1A1 ASN 174 HD22 0.09 -0.04 0.02 -0.04 7.74 7.76 1up1A1 CYS 175 H 0.08 0.65 0.28 -0.55 8.50 8.96 1up1A1 CYS 175 HA 0.05 0.18 0.69 -0.75 4.58 4.74 1up1A1 CYS 175 HB2 0.12 -0.07 -0.10 -0.04 2.97 2.88 1up1A1 CYS 175 HB3 0.04 0.05 -0.05 -0.04 2.97 2.97 1up1A1 GLU 176 H 0.06 0.37 0.18 -0.55 8.60 8.66 1up1A1 GLU 176 HA 0.12 0.22 0.88 -0.75 4.29 4.76 1up1A1 GLU 176 HB2 0.09 0.03 0.04 -0.04 2.09 2.22 1up1A1 GLU 176 HB3 0.17 -0.14 0.15 -0.04 1.99 2.12 1up1A1 GLU 176 HG2 0.17 0.09 -0.34 -0.04 2.34 2.21 1up1A1 GLU 176 HG3 0.08 0.05 -0.01 -0.04 2.34 2.43 1up1A1 VAL 177 H 0.17 0.32 0.12 -0.55 8.24 8.29 1up1A1 VAL 177 HA 0.11 0.36 1.16 -0.75 4.13 5.01 1up1A1 VAL 177 HB 0.07 0.09 -0.04 -0.04 2.12 2.19 1up1A1 VAL 177 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.69 1up1A1 VAL 177 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.66 1up1A1 ARG 178 H 0.17 0.50 0.37 -0.55 8.46 8.94 1up1A1 ARG 178 HA 0.06 0.21 0.79 -0.75 4.34 4.66 1up1A1 ARG 178 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 1up1A1 ARG 178 HB3 0.07 0.00 -0.28 -0.04 1.80 1.55 1up1A1 ARG 178 HG2 0.14 -0.11 -0.05 -0.04 1.67 1.61 1up1A1 ARG 178 HG3 0.05 0.19 -0.34 -0.04 1.67 1.53 1up1A1 ARG 178 HD2 -0.21 -0.02 -0.02 -0.04 3.22 2.93 1up1A1 ARG 178 HD3 -0.09 0.05 0.01 -0.04 3.22 3.14 1up1A1 LYS 179 H 0.04 0.21 0.20 -0.55 8.42 8.32 1up1A1 LYS 179 HA 0.07 0.09 0.68 -0.75 4.32 4.41 1up1A1 LYS 179 HB2 0.05 0.04 0.15 -0.04 1.87 2.07 1up1A1 LYS 179 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 1up1A1 LYS 179 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 1up1A1 LYS 179 HG3 0.04 -0.02 0.07 -0.04 1.46 1.50 1up1A1 LYS 179 HD2 0.05 0.09 0.10 -0.04 1.69 1.88 1up1A1 LYS 179 HD3 0.07 0.12 0.11 -0.04 1.68 1.93 1up1A1 LYS 179 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1up1A1 LYS 179 HE3 0.02 -0.02 0.06 -0.04 2.99 3.02 1up1A1 ALA 180 H 0.11 0.84 0.42 -0.55 8.40 9.23 1up1A1 ALA 180 HA 0.11 0.17 0.81 -0.75 4.34 4.67 1up1A1 ALA 180 HB3 0.30 -0.03 -0.22 -0.04 1.41 1.42 1up1A1 LEU 181 H 0.02 0.32 0.13 -0.55 8.37 8.29 1up1A1 LEU 181 HA -0.04 0.10 0.53 -0.75 4.35 4.18 1up1A1 LEU 181 HB2 -0.07 0.11 -0.19 -0.04 1.64 1.45 1up1A1 LEU 181 HB3 -0.08 0.04 -0.11 -0.04 1.64 1.44 1up1A1 LEU 181 HG -0.18 -0.24 0.07 -0.04 1.64 1.25 1up1A1 LEU 181 HD13 -0.16 0.02 0.10 -0.04 0.93 0.85 1up1A1 LEU 181 HD23 -0.75 0.03 -0.08 -0.04 0.89 0.04 1up1A1 SER 182 H -0.10 0.13 0.02 -0.55 8.46 7.96 1up1A1 SER 182 HA -0.06 0.22 0.58 -0.75 4.49 4.48 1up1A1 SER 182 HB2 -0.07 0.03 0.07 -0.04 3.95 3.94 1up1A1 SER 182 HB3 -0.06 0.04 0.04 -0.04 3.93 3.92