============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 17 1.000 -10.723 34.055 -4.213 -99.200 -91.000 PHE 20 1.000 -8.252 24.707 -3.381 -99.200 -91.000 PHE 22 1.000 -16.339 34.819 -2.369 -99.200 -91.000 HIS 23 0.900 -19.794 31.268 -1.544 -99.200 -91.000 TYR 43 0.840 -4.092 46.590 8.728 -99.200 -91.000 TYR 44 0.840 -0.710 44.667 1.585 -99.200 -91.000 PHE 45 1.000 -5.996 43.063 -2.193 -99.200 -91.000 TYR 52 0.840 -14.288 35.960 -6.967 -99.200 -91.000 TRP 63 1.040 -10.509 39.591 -20.094 -99.200 -91.000 TRP6 63 1.020 -9.103 38.110 -21.270 -99.200 -91.000 PHE 70 1.000 -11.581 49.609 -30.810 -99.200 -91.000 PHE 74 1.000 -8.091 54.733 -32.277 -99.200 -91.000 TYR 83 0.840 -11.032 44.602 -28.698 -99.200 -91.000 TYR 94 0.840 -1.396 38.739 -18.241 -99.200 -91.000 PHE 101 1.000 -14.663 38.340 -16.565 -99.200 -91.000 TRP 134 1.040 -15.882 51.873 -35.874 -99.200 -91.000 TRP6 134 1.020 -15.354 54.066 -35.167 -99.200 -91.000 HIS 147 0.900 -25.737 40.344 -30.576 -99.200 -91.000 PHE 150 1.000 -21.913 40.760 -26.113 -99.200 -91.000 TRP 153 1.040 -14.990 41.152 -25.378 -99.200 -91.000 TRP6 153 1.020 -16.634 42.083 -23.950 -99.200 -91.000 HIS 158 0.900 -12.857 27.662 -27.964 -99.200 -91.000 TYR 159 0.840 -8.190 29.735 -30.462 -99.200 -91.000 PHE 162 1.000 -14.866 25.887 -23.926 -99.200 -91.000 PHE 179 1.000 -3.186 26.357 -32.318 -99.200 -91.000 PHE 180 1.000 -0.274 34.356 -30.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pb6A1 ALA 14 HA 0.02 0.02 0.22 -0.75 4.34 3.84 1pb6A1 ALA 14 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1pb6A1 VAL 15 H 0.05 0.26 0.15 -0.55 8.24 8.14 1pb6A1 VAL 15 HA 0.18 0.13 0.63 -0.75 4.13 4.32 1pb6A1 VAL 15 HB 0.08 -0.00 0.14 -0.04 2.12 2.30 1pb6A1 VAL 15 HG13 0.22 0.01 -0.02 -0.04 0.97 1.14 1pb6A1 VAL 15 HG23 0.06 0.02 0.05 -0.04 0.95 1.05 1pb6A1 SER 16 H 0.05 0.19 0.04 -0.55 8.46 8.19 1pb6A1 SER 16 HA 0.03 0.10 0.41 -0.75 4.49 4.28 1pb6A1 SER 16 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 1pb6A1 SER 16 HB3 0.03 0.02 0.12 -0.04 3.93 4.06 1pb6A1 ALA 17 H 0.01 0.08 -0.42 -0.55 8.40 7.53 1pb6A1 ALA 17 HA -0.01 0.07 0.36 -0.75 4.34 4.01 1pb6A1 ALA 17 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 1pb6A1 LYS 18 H -0.04 0.26 -0.59 -0.55 8.42 7.51 1pb6A1 LYS 18 HA -0.08 0.15 0.70 -0.75 4.32 4.33 1pb6A1 LYS 18 HB2 -0.06 0.10 0.20 -0.04 1.87 2.07 1pb6A1 LYS 18 HB3 -0.30 -0.06 -0.08 -0.04 1.79 1.31 1pb6A1 LYS 18 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1pb6A1 LYS 18 HG3 0.02 0.12 0.02 -0.04 1.46 1.58 1pb6A1 LYS 18 HD2 0.16 0.00 0.02 -0.04 1.69 1.83 1pb6A1 LYS 18 HD3 0.25 -0.05 -0.02 -0.04 1.68 1.82 1pb6A1 LYS 18 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 1pb6A1 LYS 18 HE3 0.05 0.04 -0.01 -0.04 2.99 3.02 1pb6A1 LYS 19 H -0.28 0.61 0.08 -0.55 8.42 8.29 1pb6A1 LYS 19 HA -0.41 0.01 0.43 -0.75 4.32 3.59 1pb6A1 LYS 19 HB2 -0.14 0.06 0.15 -0.04 1.87 1.90 1pb6A1 LYS 19 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 1pb6A1 LYS 19 HG2 0.19 -0.03 -0.03 -0.04 1.46 1.55 1pb6A1 LYS 19 HG3 0.05 -0.01 0.07 -0.04 1.46 1.52 1pb6A1 LYS 19 HD2 0.12 0.01 0.01 -0.04 1.69 1.79 1pb6A1 LYS 19 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 1pb6A1 LYS 19 HE2 0.06 0.00 -0.00 -0.04 2.99 3.01 1pb6A1 LYS 19 HE3 0.21 -0.03 -0.02 -0.04 2.99 3.11 1pb6A1 LYS 20 H -0.07 0.33 -0.57 -0.55 8.42 7.55 1pb6A1 LYS 20 HA -0.00 0.03 0.50 -0.75 4.32 4.09 1pb6A1 LYS 20 HB2 -0.02 0.09 0.06 -0.04 1.87 1.96 1pb6A1 LYS 20 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 1pb6A1 LYS 20 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1pb6A1 LYS 20 HG3 0.00 0.10 0.03 -0.04 1.46 1.55 1pb6A1 LYS 20 HD2 0.00 -0.01 -0.17 -0.04 1.69 1.47 1pb6A1 LYS 20 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1pb6A1 LYS 20 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1pb6A1 LYS 20 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1pb6A1 ALA 21 H -0.05 0.36 -0.11 -0.55 8.40 8.06 1pb6A1 ALA 21 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1pb6A1 ALA 21 HB3 -0.03 0.05 0.21 -0.04 1.41 1.59 1pb6A1 ILE 22 H -0.06 0.69 -0.14 -0.55 8.25 8.19 1pb6A1 ILE 22 HA -0.03 0.04 0.39 -0.75 4.18 3.83 1pb6A1 ILE 22 HB 0.04 0.11 0.06 -0.04 1.89 2.06 1pb6A1 ILE 22 HG12 0.02 -0.07 -0.07 -0.04 1.49 1.33 1pb6A1 ILE 22 HG13 -0.06 0.17 0.04 -0.04 1.21 1.31 1pb6A1 ILE 22 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.73 1pb6A1 ILE 22 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.63 1pb6A1 LEU 23 H -0.03 0.52 -0.16 -0.55 8.37 8.16 1pb6A1 LEU 23 HA -0.16 -0.03 0.46 -0.75 4.35 3.86 1pb6A1 LEU 23 HB2 -0.02 0.14 0.19 -0.04 1.64 1.91 1pb6A1 LEU 23 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.48 1pb6A1 LEU 23 HG -0.04 0.07 0.09 -0.04 1.64 1.73 1pb6A1 LEU 23 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1pb6A1 LEU 23 HD23 -0.29 -0.03 -0.05 -0.04 0.89 0.48 1pb6A1 SER 24 H -0.03 0.63 -0.20 -0.55 8.46 8.31 1pb6A1 SER 24 HA -0.03 -0.00 0.51 -0.75 4.49 4.22 1pb6A1 SER 24 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 1pb6A1 SER 24 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1pb6A1 ALA 25 H -0.05 0.38 -0.38 -0.55 8.40 7.80 1pb6A1 ALA 25 HA -0.05 0.05 0.47 -0.75 4.34 4.05 1pb6A1 ALA 25 HB3 -0.05 0.04 0.08 -0.04 1.41 1.43 1pb6A1 ALA 26 H -0.08 0.58 -0.16 -0.55 8.40 8.19 1pb6A1 ALA 26 HA -0.30 -0.03 0.43 -0.75 4.34 3.69 1pb6A1 ALA 26 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1pb6A1 LEU 27 H -0.01 0.66 -0.06 -0.55 8.37 8.41 1pb6A1 LEU 27 HA 0.10 -0.04 0.30 -0.75 4.35 3.96 1pb6A1 LEU 27 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 1pb6A1 LEU 27 HB3 -0.01 0.11 0.18 -0.04 1.64 1.88 1pb6A1 LEU 27 HG -0.00 0.05 -0.36 -0.04 1.64 1.29 1pb6A1 LEU 27 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 1pb6A1 LEU 27 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1pb6A1 ASP 28 H -0.03 0.55 -0.16 -0.55 8.40 8.21 1pb6A1 ASP 28 HA -0.05 0.00 0.33 -0.75 4.63 4.15 1pb6A1 ASP 28 HB2 -0.05 0.12 0.16 -0.04 2.71 2.89 1pb6A1 ASP 28 HB3 -0.06 -0.02 -0.05 -0.04 2.70 2.53 1pb6A1 THR 29 H -0.12 0.51 -0.36 -0.55 8.28 7.76 1pb6A1 THR 29 HA -0.27 0.09 0.58 -0.75 4.39 4.04 1pb6A1 THR 29 HB -0.30 0.03 0.08 -0.04 4.32 4.10 1pb6A1 THR 29 HG23 0.05 -0.04 -0.10 -0.04 1.22 1.08 1pb6A1 PHE 30 H -0.07 0.90 0.04 -0.55 8.34 8.65 1pb6A1 PHE 30 HA 0.01 0.02 0.34 -0.75 4.62 4.23 1pb6A1 PHE 30 HB2 0.06 0.17 0.09 -0.04 3.15 3.42 1pb6A1 PHE 30 HB3 0.20 -0.08 -0.11 -0.04 3.06 3.03 1pb6A1 PHE 30 HD2 0.04 0.01 -0.25 -0.04 7.28 7.05 1pb6A1 PHE 30 HE2 -0.14 0.05 -0.09 -0.04 7.38 7.15 1pb6A1 PHE 30 HZ -0.01 0.02 0.03 -0.04 7.32 7.31 1pb6A1 SER 31 H 0.08 0.67 -0.11 -0.55 8.46 8.56 1pb6A1 SER 31 HA 0.05 0.00 0.44 -0.75 4.49 4.23 1pb6A1 SER 31 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 1pb6A1 SER 31 HB3 0.04 -0.09 0.05 -0.04 3.93 3.88 1pb6A1 GLN 32 H -0.22 0.12 -0.97 -0.55 8.47 6.85 1pb6A1 GLN 32 HA -0.28 0.12 0.71 -0.75 4.36 4.16 1pb6A1 GLN 32 HB2 -0.84 0.09 0.29 -0.04 2.15 1.65 1pb6A1 GLN 32 HB3 -2.08 -0.08 0.03 -0.04 2.02 -0.15 1pb6A1 GLN 32 HG2 -0.25 0.02 -0.02 -0.04 2.40 2.11 1pb6A1 GLN 32 HG3 -0.34 -0.06 0.02 -0.04 2.39 1.97 1pb6A1 GLN 32 HE21 0.04 -0.04 0.00 -0.04 6.97 6.93 1pb6A1 GLN 32 HE22 -0.09 -0.02 -0.00 -0.04 7.69 7.53 1pb6A1 PHE 33 H -0.35 0.52 0.15 -0.55 8.34 8.11 1pb6A1 PHE 33 HA 0.03 0.23 0.93 -0.75 4.62 5.06 1pb6A1 PHE 33 HB2 0.00 -0.02 -0.24 -0.04 3.15 2.85 1pb6A1 PHE 33 HB3 0.01 0.00 0.03 -0.04 3.06 3.06 1pb6A1 PHE 33 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.11 1pb6A1 PHE 33 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.27 1pb6A1 PHE 33 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.23 1pb6A1 GLY 34 H 0.11 0.56 0.01 -0.55 8.43 8.57 1pb6A1 GLY 34 HA2 0.15 0.09 0.39 -0.51 4.01 4.13 1pb6A1 GLY 34 HA3 0.13 0.08 0.58 -0.51 4.01 4.29 1pb6A1 PHE 35 H 0.07 0.15 0.13 -0.55 8.34 8.14 1pb6A1 PHE 35 HA -0.07 0.05 0.33 -0.75 4.62 4.18 1pb6A1 PHE 35 HB2 -1.01 0.00 0.11 -0.04 3.15 2.21 1pb6A1 PHE 35 HB3 -0.53 -0.02 0.11 -0.04 3.06 2.58 1pb6A1 PHE 35 HD2 -1.51 0.01 -0.12 -0.04 7.28 5.62 1pb6A1 PHE 35 HE2 -0.25 0.04 -0.23 -0.04 7.38 6.90 1pb6A1 PHE 35 HZ -0.11 -0.11 -0.12 -0.04 7.32 6.93 1pb6A1 HIS 36 H 0.11 0.08 -0.05 -0.55 8.41 8.01 1pb6A1 HIS 36 HA -0.08 0.10 0.66 -0.75 4.63 4.57 1pb6A1 HIS 36 HB2 0.07 0.02 0.03 -0.04 3.26 3.34 1pb6A1 HIS 36 HB3 0.04 0.04 0.02 -0.04 3.20 3.26 1pb6A1 HIS 36 HD2 0.09 0.02 0.03 -0.04 6.97 7.07 1pb6A1 HIS 36 HE1 0.15 -0.01 -0.01 -0.04 7.75 7.83 1pb6A1 GLY 37 H 0.14 0.01 -0.31 -0.55 8.43 7.72 1pb6A1 GLY 37 HA2 0.07 -0.01 0.50 -0.51 4.01 4.06 1pb6A1 GLY 37 HA3 0.14 0.42 0.36 -0.51 4.01 4.42 1pb6A1 THR 38 H 0.06 0.30 -0.45 -0.55 8.28 7.64 1pb6A1 THR 38 HA 0.06 0.15 0.83 -0.75 4.39 4.69 1pb6A1 THR 38 HB -0.05 -0.09 -0.07 -0.04 4.32 4.06 1pb6A1 THR 38 HG23 0.17 0.17 -0.26 -0.04 1.22 1.26 1pb6A1 ARG 39 H -0.05 0.15 0.19 -0.55 8.46 8.19 1pb6A1 ARG 39 HA -0.07 0.23 0.83 -0.75 4.34 4.58 1pb6A1 ARG 39 HB2 -0.05 -0.12 0.19 -0.04 1.90 1.88 1pb6A1 ARG 39 HB3 -0.04 -0.05 0.13 -0.04 1.80 1.79 1pb6A1 ARG 39 HG2 -0.04 0.10 -0.06 -0.04 1.67 1.62 1pb6A1 ARG 39 HG3 -0.06 0.11 -0.11 -0.04 1.67 1.58 1pb6A1 ARG 39 HD2 -0.04 -0.07 0.03 -0.04 3.22 3.09 1pb6A1 ARG 39 HD3 -0.05 0.08 0.00 -0.04 3.22 3.21 1pb6A1 LEU 40 H -0.06 0.27 0.16 -0.55 8.37 8.19 1pb6A1 LEU 40 HA -0.09 0.11 0.41 -0.75 4.35 4.03 1pb6A1 LEU 40 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 1pb6A1 LEU 40 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1pb6A1 LEU 40 HG 0.04 -0.00 0.05 -0.04 1.64 1.69 1pb6A1 LEU 40 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 1pb6A1 LEU 40 HD23 0.06 0.01 -0.06 -0.04 0.89 0.87 1pb6A1 GLU 41 H -0.04 0.03 -0.61 -0.55 8.60 7.44 1pb6A1 GLU 41 HA -0.01 0.11 0.71 -0.75 4.29 4.35 1pb6A1 GLU 41 HB2 -0.03 0.00 0.06 -0.04 2.09 2.09 1pb6A1 GLU 41 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.97 1pb6A1 GLU 41 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 1pb6A1 GLU 41 HG3 -0.01 0.08 0.01 -0.04 2.34 2.39 1pb6A1 GLN 42 H -0.04 0.21 -0.00 -0.55 8.47 8.09 1pb6A1 GLN 42 HA -0.02 0.08 0.45 -0.75 4.36 4.12 1pb6A1 GLN 42 HB2 -0.02 0.08 -0.03 -0.04 2.15 2.15 1pb6A1 GLN 42 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1pb6A1 GLN 42 HG2 -0.05 0.04 0.10 -0.04 2.40 2.45 1pb6A1 GLN 42 HG3 -0.05 -0.11 0.24 -0.04 2.39 2.43 1pb6A1 GLN 42 HE21 0.12 0.13 0.05 -0.04 6.97 7.22 1pb6A1 GLN 42 HE22 0.15 0.01 0.03 -0.04 7.69 7.84 1pb6A1 ILE 43 H -0.07 0.13 -0.48 -0.55 8.25 7.28 1pb6A1 ILE 43 HA -0.08 0.18 0.46 -0.75 4.18 3.99 1pb6A1 ILE 43 HB -0.09 0.02 -0.01 -0.04 1.89 1.77 1pb6A1 ILE 43 HG12 -0.30 0.12 -0.13 -0.04 1.49 1.15 1pb6A1 ILE 43 HG13 -0.24 0.02 -0.09 -0.04 1.21 0.86 1pb6A1 ILE 43 HG23 -0.09 -0.01 -0.26 -0.04 0.93 0.53 1pb6A1 ILE 43 HD13 -0.52 -0.02 -0.08 -0.04 0.88 0.22 1pb6A1 ALA 44 H -0.02 0.20 -0.27 -0.55 8.40 7.77 1pb6A1 ALA 44 HA 0.02 0.00 0.27 -0.75 4.34 3.87 1pb6A1 ALA 44 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1pb6A1 GLU 45 H -0.01 0.54 -0.16 -0.55 8.60 8.42 1pb6A1 GLU 45 HA -0.00 0.08 0.40 -0.75 4.29 4.01 1pb6A1 GLU 45 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1pb6A1 GLU 45 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.06 1pb6A1 GLU 45 HG2 -0.00 0.06 -0.35 -0.04 2.34 2.01 1pb6A1 GLU 45 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1pb6A1 LEU 46 H -0.01 0.38 -0.17 -0.55 8.37 8.02 1pb6A1 LEU 46 HA -0.01 0.02 0.40 -0.75 4.35 4.00 1pb6A1 LEU 46 HB2 -0.01 0.22 0.24 -0.04 1.64 2.05 1pb6A1 LEU 46 HB3 -0.03 0.02 0.09 -0.04 1.64 1.68 1pb6A1 LEU 46 HG -0.00 -0.03 0.07 -0.04 1.64 1.63 1pb6A1 LEU 46 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1pb6A1 LEU 46 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 1pb6A1 ALA 47 H -0.02 0.51 -0.39 -0.55 8.40 7.95 1pb6A1 ALA 47 HA -0.02 0.09 0.46 -0.75 4.34 4.12 1pb6A1 ALA 47 HB3 -0.02 -0.05 -0.11 -0.04 1.41 1.19 1pb6A1 GLY 48 H -0.00 0.50 -0.57 -0.55 8.43 7.80 1pb6A1 GLY 48 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1pb6A1 GLY 48 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.88 1pb6A1 VAL 49 H 0.01 0.55 -0.05 -0.55 8.24 8.21 1pb6A1 VAL 49 HA 0.02 0.19 0.89 -0.75 4.13 4.48 1pb6A1 VAL 49 HB 0.07 -0.18 0.11 -0.04 2.12 2.08 1pb6A1 VAL 49 HG13 0.03 0.05 -0.16 -0.04 0.97 0.85 1pb6A1 VAL 49 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.80 1pb6A1 SER 50 H 0.04 0.11 0.14 -0.55 8.46 8.20 1pb6A1 SER 50 HA 0.02 0.25 0.74 -0.75 4.49 4.75 1pb6A1 SER 50 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1pb6A1 SER 50 HB3 0.01 0.15 0.09 -0.04 3.93 4.15 1pb6A1 LYS 51 H 0.03 0.24 0.16 -0.55 8.42 8.30 1pb6A1 LYS 51 HA 0.06 0.13 0.44 -0.75 4.32 4.18 1pb6A1 LYS 51 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1pb6A1 LYS 51 HB3 0.03 0.03 0.04 -0.04 1.79 1.86 1pb6A1 LYS 51 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 1pb6A1 LYS 51 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.31 1pb6A1 LYS 51 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 1pb6A1 LYS 51 HD3 0.05 0.02 -0.12 -0.04 1.68 1.58 1pb6A1 LYS 51 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 1pb6A1 LYS 51 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1pb6A1 THR 52 H 0.05 0.08 -0.19 -0.55 8.28 7.67 1pb6A1 THR 52 HA 0.11 0.15 0.45 -0.75 4.39 4.35 1pb6A1 THR 52 HB 0.04 -0.05 0.00 -0.04 4.32 4.27 1pb6A1 THR 52 HG23 0.09 0.03 -0.13 -0.04 1.22 1.16 1pb6A1 ASN 53 H 0.07 0.04 -0.39 -0.55 8.53 7.70 1pb6A1 ASN 53 HA -0.00 0.15 0.52 -0.75 4.76 4.67 1pb6A1 ASN 53 HB2 0.02 -0.04 0.08 -0.04 2.88 2.90 1pb6A1 ASN 53 HB3 0.09 0.04 0.15 -0.04 2.79 3.03 1pb6A1 ASN 53 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 1pb6A1 ASN 53 HD22 -0.11 0.01 0.05 -0.04 7.74 7.65 1pb6A1 LEU 54 H 0.14 0.54 -0.06 -0.55 8.37 8.44 1pb6A1 LEU 54 HA 0.30 0.05 0.33 -0.75 4.35 4.27 1pb6A1 LEU 54 HB2 0.12 0.03 0.03 -0.04 1.64 1.77 1pb6A1 LEU 54 HB3 0.13 0.07 0.14 -0.04 1.64 1.93 1pb6A1 LEU 54 HG 0.22 -0.03 -0.05 -0.04 1.64 1.74 1pb6A1 LEU 54 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 1pb6A1 LEU 54 HD23 0.19 -0.01 -0.30 -0.04 0.89 0.73 1pb6A1 LEU 55 H 0.16 0.45 -0.20 -0.55 8.37 8.23 1pb6A1 LEU 55 HA 0.14 0.32 0.15 -0.75 4.35 4.20 1pb6A1 LEU 55 HB2 0.13 0.04 -0.02 -0.04 1.64 1.75 1pb6A1 LEU 55 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.60 1pb6A1 LEU 55 HG 0.09 0.12 0.09 -0.04 1.64 1.90 1pb6A1 LEU 55 HD13 0.06 -0.04 -0.04 -0.04 0.93 0.86 1pb6A1 LEU 55 HD23 0.08 0.04 -0.07 -0.04 0.89 0.90 1pb6A1 TYR 56 H 0.27 0.24 -0.98 -0.55 8.29 7.27 1pb6A1 TYR 56 HA -0.08 0.06 0.56 -0.75 4.56 4.36 1pb6A1 TYR 56 HB2 -0.12 0.19 0.12 -0.04 3.06 3.20 1pb6A1 TYR 56 HB3 -0.32 -0.05 -0.09 -0.04 2.98 2.48 1pb6A1 TYR 56 HD2 -0.09 0.19 0.02 -0.04 7.15 7.23 1pb6A1 TYR 56 HE2 -0.04 -0.04 -0.02 -0.04 6.85 6.71 1pb6A1 TYR 57 H 0.21 0.45 -0.04 -0.55 8.29 8.36 1pb6A1 TYR 57 HA -0.25 0.06 0.63 -0.75 4.56 4.24 1pb6A1 TYR 57 HB2 0.02 0.12 0.21 -0.04 3.06 3.37 1pb6A1 TYR 57 HB3 -0.59 -0.06 0.02 -0.04 2.98 2.30 1pb6A1 TYR 57 HD2 -0.04 0.08 0.01 -0.04 7.15 7.16 1pb6A1 TYR 57 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1pb6A1 PHE 58 H 0.20 0.59 -0.01 -0.55 8.34 8.56 1pb6A1 PHE 58 HA 0.08 0.20 0.72 -0.75 4.62 4.87 1pb6A1 PHE 58 HB2 0.11 -0.05 0.03 -0.04 3.15 3.20 1pb6A1 PHE 58 HB3 0.11 -0.13 -0.08 -0.04 3.06 2.92 1pb6A1 PHE 58 HD2 0.10 0.00 -0.12 -0.04 7.28 7.21 1pb6A1 PHE 58 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1pb6A1 PHE 58 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1pb6A1 PRO 59 HA 0.03 0.22 0.41 -0.51 4.44 4.58 1pb6A1 PRO 59 HB2 0.02 -0.04 0.03 -0.04 2.28 2.26 1pb6A1 PRO 59 HB3 -0.03 0.11 0.10 -0.04 2.02 2.16 1pb6A1 PRO 59 HG2 0.09 -0.12 0.01 -0.04 2.03 1.97 1pb6A1 PRO 59 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1pb6A1 PRO 59 HD2 0.12 0.07 0.16 -0.04 3.68 3.99 1pb6A1 PRO 59 HD3 -0.02 0.30 -0.08 -0.04 3.65 3.81 1pb6A1 SER 60 H 0.17 0.17 -0.43 -0.55 8.46 7.83 1pb6A1 SER 60 HA 0.10 0.19 0.58 -0.75 4.49 4.60 1pb6A1 SER 60 HB2 0.12 -0.21 0.10 -0.04 3.95 3.92 1pb6A1 SER 60 HB3 0.08 0.25 0.08 -0.04 3.93 4.30 1pb6A1 LYS 61 H 0.10 0.26 0.17 -0.55 8.42 8.41 1pb6A1 LYS 61 HA 0.17 0.11 0.48 -0.75 4.32 4.32 1pb6A1 LYS 61 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 1pb6A1 LYS 61 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1pb6A1 LYS 61 HG2 -0.75 0.03 -0.11 -0.04 1.46 0.60 1pb6A1 LYS 61 HG3 0.25 -0.07 0.07 -0.04 1.46 1.68 1pb6A1 LYS 61 HD2 -0.19 0.14 -0.08 -0.04 1.69 1.52 1pb6A1 LYS 61 HD3 -0.13 -0.22 -0.06 -0.04 1.68 1.24 1pb6A1 LYS 61 HE2 -0.22 0.26 0.17 -0.04 2.99 3.16 1pb6A1 LYS 61 HE3 -0.21 -0.15 0.08 -0.04 2.99 2.67 1pb6A1 GLU 62 H 0.23 0.08 -0.23 -0.55 8.60 8.13 1pb6A1 GLU 62 HA 0.35 0.11 0.50 -0.75 4.29 4.50 1pb6A1 GLU 62 HB2 0.17 0.05 0.05 -0.04 2.09 2.32 1pb6A1 GLU 62 HB3 0.12 0.00 -0.00 -0.04 1.99 2.07 1pb6A1 GLU 62 HG2 0.04 0.01 -0.23 -0.04 2.34 2.12 1pb6A1 GLU 62 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.22 1pb6A1 ALA 63 H 0.17 0.08 -0.29 -0.55 8.40 7.81 1pb6A1 ALA 63 HA 0.12 0.13 0.51 -0.75 4.34 4.34 1pb6A1 ALA 63 HB3 0.18 0.02 0.01 -0.04 1.41 1.57 1pb6A1 LEU 64 H 0.21 0.47 -0.13 -0.55 8.37 8.36 1pb6A1 LEU 64 HA -0.29 0.12 0.47 -0.75 4.35 3.90 1pb6A1 LEU 64 HB2 0.10 0.05 0.05 -0.04 1.64 1.79 1pb6A1 LEU 64 HB3 0.19 0.04 0.12 -0.04 1.64 1.94 1pb6A1 LEU 64 HG 0.08 -0.02 -0.19 -0.04 1.64 1.47 1pb6A1 LEU 64 HD13 -0.87 0.00 -0.06 -0.04 0.93 -0.05 1pb6A1 LEU 64 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 1pb6A1 TYR 65 H 0.29 0.43 -0.22 -0.55 8.29 8.25 1pb6A1 TYR 65 HA -0.19 0.03 0.31 -0.75 4.56 3.96 1pb6A1 TYR 65 HB2 -0.13 0.18 0.15 -0.04 3.06 3.22 1pb6A1 TYR 65 HB3 -0.06 0.03 0.13 -0.04 2.98 3.04 1pb6A1 TYR 65 HD2 -1.17 0.03 -0.08 -0.04 7.15 5.89 1pb6A1 TYR 65 HE2 -0.34 -0.03 -0.06 -0.04 6.85 6.37 1pb6A1 ILE 66 H 0.09 0.48 -0.19 -0.55 8.25 8.08 1pb6A1 ILE 66 HA -0.19 -0.02 0.43 -0.75 4.18 3.65 1pb6A1 ILE 66 HB 0.04 0.14 0.12 -0.04 1.89 2.15 1pb6A1 ILE 66 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.34 1pb6A1 ILE 66 HG13 0.05 -0.13 -0.03 -0.04 1.21 1.06 1pb6A1 ILE 66 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1pb6A1 ILE 66 HD13 0.01 0.10 0.01 -0.04 0.88 0.97 1pb6A1 ALA 67 H -0.02 0.25 -0.76 -0.55 8.40 7.32 1pb6A1 ALA 67 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1pb6A1 ALA 67 HB3 -0.04 0.09 0.13 -0.04 1.41 1.55 1pb6A1 VAL 68 H -0.12 0.45 0.00 -0.55 8.24 8.02 1pb6A1 VAL 68 HA -0.09 0.07 0.51 -0.75 4.13 3.86 1pb6A1 VAL 68 HB -0.05 -0.05 0.06 -0.04 2.12 2.04 1pb6A1 VAL 68 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1pb6A1 VAL 68 HG23 -0.15 0.08 -0.03 -0.04 0.95 0.81 1pb6A1 LEU 69 H -0.23 0.42 -0.24 -0.55 8.37 7.77 1pb6A1 LEU 69 HA -0.07 0.05 0.52 -0.75 4.35 4.10 1pb6A1 LEU 69 HB2 -0.25 0.09 0.11 -0.04 1.64 1.55 1pb6A1 LEU 69 HB3 -0.08 -0.04 -0.04 -0.04 1.64 1.45 1pb6A1 LEU 69 HG -0.65 0.08 -0.03 -0.04 1.64 1.01 1pb6A1 LEU 69 HD13 -0.59 -0.02 -0.07 -0.04 0.93 0.21 1pb6A1 LEU 69 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.58 1pb6A1 ARG 70 H -0.07 0.63 -0.09 -0.55 8.46 8.37 1pb6A1 ARG 70 HA -0.00 -0.02 0.45 -0.75 4.34 4.01 1pb6A1 ARG 70 HB2 -0.01 0.11 0.15 -0.04 1.90 2.10 1pb6A1 ARG 70 HB3 -0.01 0.10 0.10 -0.04 1.80 1.94 1pb6A1 ARG 70 HG2 0.01 0.01 -0.01 -0.04 1.67 1.63 1pb6A1 ARG 70 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1pb6A1 ARG 70 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 1pb6A1 ARG 70 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1pb6A1 GLN 71 H -0.09 0.27 -0.66 -0.55 8.47 7.44 1pb6A1 GLN 71 HA -0.10 0.08 0.46 -0.75 4.36 4.05 1pb6A1 GLN 71 HB2 -0.13 0.24 0.16 -0.04 2.15 2.38 1pb6A1 GLN 71 HB3 -0.16 -0.05 -0.06 -0.04 2.02 1.70 1pb6A1 GLN 71 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 1pb6A1 GLN 71 HG3 -0.05 0.28 0.08 -0.04 2.39 2.66 1pb6A1 GLN 71 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1pb6A1 GLN 71 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1pb6A1 ILE 72 H -0.24 0.35 0.00 -0.55 8.25 7.81 1pb6A1 ILE 72 HA -0.65 0.07 0.54 -0.75 4.18 3.38 1pb6A1 ILE 72 HB -0.79 0.05 -0.12 -0.04 1.89 0.98 1pb6A1 ILE 72 HG12 -0.29 -0.09 0.05 -0.04 1.49 1.12 1pb6A1 ILE 72 HG13 -0.23 0.07 0.26 -0.04 1.21 1.27 1pb6A1 ILE 72 HG23 -1.18 -0.01 -0.04 -0.04 0.93 -0.35 1pb6A1 ILE 72 HD13 0.01 0.04 0.01 -0.04 0.88 0.90 1pb6A1 LEU 73 H -0.16 0.55 -0.19 -0.55 8.37 8.03 1pb6A1 LEU 73 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 1pb6A1 LEU 73 HB2 0.09 0.20 0.12 -0.04 1.64 2.02 1pb6A1 LEU 73 HB3 0.01 0.09 0.04 -0.04 1.64 1.73 1pb6A1 LEU 73 HG 0.03 -0.00 -0.04 -0.04 1.64 1.59 1pb6A1 LEU 73 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.83 1pb6A1 LEU 73 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.95 1pb6A1 ASP 74 H -0.12 0.34 -0.54 -0.55 8.40 7.54 1pb6A1 ASP 74 HA -0.02 0.04 0.48 -0.75 4.63 4.37 1pb6A1 ASP 74 HB2 -0.08 0.15 0.16 -0.04 2.71 2.91 1pb6A1 ASP 74 HB3 -0.04 -0.04 -0.08 -0.04 2.70 2.49 1pb6A1 ILE 75 H -0.22 0.34 -0.13 -0.55 8.25 7.68 1pb6A1 ILE 75 HA -0.07 0.07 0.64 -0.75 4.18 4.07 1pb6A1 ILE 75 HB -0.50 0.01 0.22 -0.04 1.89 1.57 1pb6A1 ILE 75 HG12 -0.20 -0.03 0.03 -0.04 1.49 1.25 1pb6A1 ILE 75 HG13 -0.28 0.22 0.10 -0.04 1.21 1.21 1pb6A1 ILE 75 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.53 1pb6A1 ILE 75 HD13 -0.76 -0.03 -0.02 -0.04 0.88 0.02 1pb6A1 TRP 76 H -0.17 0.84 0.08 -0.55 7.97 8.17 1pb6A1 TRP 76 HA -0.10 -0.01 0.37 -0.75 4.62 4.13 1pb6A1 TRP 76 HB2 -0.29 0.08 0.14 -0.04 3.23 3.11 1pb6A1 TRP 76 HB3 -0.37 -0.03 -0.09 -0.04 3.23 2.70 1pb6A1 TRP 76 HD1 -0.79 -0.04 -0.12 -0.04 7.22 6.23 1pb6A1 TRP 76 HE1 -0.76 -0.03 -0.06 -0.04 10.20 9.31 1pb6A1 TRP 76 HE3 -0.09 0.00 0.02 -0.04 7.59 7.48 1pb6A1 TRP 76 HZ2 -0.11 -0.05 0.01 -0.04 7.44 7.26 1pb6A1 TRP 76 HZ3 0.01 0.08 -0.10 -0.04 7.13 7.08 1pb6A1 TRP 76 HH2 0.01 -0.00 -0.09 -0.04 7.19 7.06 1pb6A1 LEU 77 H 0.11 0.42 -0.29 -0.55 8.37 8.06 1pb6A1 LEU 77 HA 0.12 0.01 0.36 -0.75 4.35 4.08 1pb6A1 LEU 77 HB2 0.03 0.11 0.02 -0.04 1.64 1.76 1pb6A1 LEU 77 HB3 0.04 -0.09 0.07 -0.04 1.64 1.61 1pb6A1 LEU 77 HG -0.00 0.22 0.14 -0.04 1.64 1.95 1pb6A1 LEU 77 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1pb6A1 LEU 77 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1pb6A1 ALA 78 H 0.08 0.34 -0.68 -0.55 8.40 7.59 1pb6A1 ALA 78 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 1pb6A1 ALA 78 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 1pb6A1 PRO 79 HA 0.12 0.03 0.39 -0.51 4.44 4.47 1pb6A1 PRO 79 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 1pb6A1 PRO 79 HB3 0.21 -0.01 0.06 -0.04 2.02 2.24 1pb6A1 PRO 79 HG2 0.30 0.03 0.08 -0.04 2.03 2.40 1pb6A1 PRO 79 HG3 0.18 -0.00 0.07 -0.04 2.03 2.23 1pb6A1 PRO 79 HD2 0.20 0.35 -0.01 -0.04 3.68 4.18 1pb6A1 PRO 79 HD3 0.14 0.17 0.12 -0.04 3.65 4.05 1pb6A1 LEU 80 H -0.18 0.20 -0.34 -0.55 8.37 7.50 1pb6A1 LEU 80 HA -1.06 0.00 0.46 -0.75 4.35 2.99 1pb6A1 LEU 80 HB2 -0.27 -0.01 0.07 -0.04 1.64 1.38 1pb6A1 LEU 80 HB3 -0.12 0.09 0.03 -0.04 1.64 1.60 1pb6A1 LEU 80 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1pb6A1 LEU 80 HD13 -0.09 -0.00 -0.12 -0.04 0.93 0.68 1pb6A1 LEU 80 HD23 -1.10 -0.01 0.03 -0.04 0.89 -0.23 1pb6A1 LYS 81 H -0.05 0.61 -0.04 -0.55 8.42 8.39 1pb6A1 LYS 81 HA -0.03 0.00 0.44 -0.75 4.32 3.98 1pb6A1 LYS 81 HB2 0.01 0.17 0.13 -0.04 1.87 2.14 1pb6A1 LYS 81 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.71 1pb6A1 LYS 81 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1pb6A1 LYS 81 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 1pb6A1 LYS 81 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1pb6A1 LYS 81 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.55 1pb6A1 LYS 81 HE2 0.02 -0.00 -0.18 -0.04 2.99 2.78 1pb6A1 LYS 81 HE3 0.02 0.06 -0.08 -0.04 2.99 2.95 1pb6A1 ALA 82 H 0.06 0.27 -0.44 -0.55 8.40 7.74 1pb6A1 ALA 82 HA 0.11 -0.01 0.37 -0.75 4.34 4.05 1pb6A1 ALA 82 HB3 0.25 0.05 0.06 -0.04 1.41 1.73 1pb6A1 PHE 83 H 0.38 0.26 -0.18 -0.55 8.34 8.24 1pb6A1 PHE 83 HA -0.60 -0.13 0.36 -0.75 4.62 3.49 1pb6A1 PHE 83 HB2 -0.08 0.26 0.14 -0.04 3.15 3.42 1pb6A1 PHE 83 HB3 -0.02 -0.07 -0.05 -0.04 3.06 2.88 1pb6A1 PHE 83 HD2 0.11 0.04 0.04 -0.04 7.28 7.43 1pb6A1 PHE 83 HE2 0.09 -0.01 -0.09 -0.04 7.38 7.32 1pb6A1 PHE 83 HZ 0.18 -0.04 -0.21 -0.04 7.32 7.20 1pb6A1 ARG 84 H -2.42 0.08 0.23 -0.55 8.46 5.80 1pb6A1 ARG 84 HA -0.18 0.21 0.87 -0.75 4.34 4.49 1pb6A1 ARG 84 HB2 -0.39 -0.07 0.08 -0.04 1.90 1.48 1pb6A1 ARG 84 HB3 -0.05 -0.12 0.11 -0.04 1.80 1.69 1pb6A1 ARG 84 HG2 -0.23 0.51 -0.16 -0.04 1.67 1.76 1pb6A1 ARG 84 HG3 0.07 -0.08 0.01 -0.04 1.67 1.63 1pb6A1 ARG 84 HD2 0.01 -0.09 0.04 -0.04 3.22 3.15 1pb6A1 ARG 84 HD3 -0.04 -0.12 0.15 -0.04 3.22 3.16 1pb6A1 GLU 85 H 0.06 0.19 0.15 -0.55 8.60 8.45 1pb6A1 GLU 85 HA 0.68 0.09 0.38 -0.75 4.29 4.69 1pb6A1 GLU 85 HB2 0.12 0.02 0.16 -0.04 2.09 2.35 1pb6A1 GLU 85 HB3 0.11 -0.05 0.12 -0.04 1.99 2.13 1pb6A1 GLU 85 HG2 0.18 0.04 -0.16 -0.04 2.34 2.36 1pb6A1 GLU 85 HG3 0.26 0.03 0.07 -0.04 2.34 2.66 1pb6A1 ASP 86 H 0.12 0.03 -0.21 -0.55 8.40 7.79 1pb6A1 ASP 86 HA 0.04 0.16 0.54 -0.75 4.63 4.61 1pb6A1 ASP 86 HB2 0.06 0.01 0.09 -0.04 2.71 2.83 1pb6A1 ASP 86 HB3 0.06 -0.00 0.08 -0.04 2.70 2.79 1pb6A1 PHE 87 H 0.15 0.47 -0.42 -0.55 8.34 7.99 1pb6A1 PHE 87 HA -0.20 0.01 0.43 -0.75 4.62 4.10 1pb6A1 PHE 87 HB2 -0.41 0.19 0.08 -0.04 3.15 2.97 1pb6A1 PHE 87 HB3 -0.43 -0.09 -0.06 -0.04 3.06 2.43 1pb6A1 PHE 87 HD2 -0.26 -0.07 -0.09 -0.04 7.28 6.82 1pb6A1 PHE 87 HE2 -0.00 0.01 -0.12 -0.04 7.38 7.23 1pb6A1 PHE 87 HZ 0.02 0.08 -0.08 -0.04 7.32 7.30 1pb6A1 ALA 88 H -0.25 0.10 0.10 -0.55 8.40 7.79 1pb6A1 ALA 88 HA -0.26 0.25 0.71 -0.75 4.34 4.28 1pb6A1 ALA 88 HB3 -0.17 -0.00 0.16 -0.04 1.41 1.36 1pb6A1 PRO 89 HA -0.61 0.01 0.27 -0.51 4.44 3.61 1pb6A1 PRO 89 HB2 -0.26 0.06 0.11 -0.04 2.28 2.15 1pb6A1 PRO 89 HB3 -0.49 0.03 0.02 -0.04 2.02 1.54 1pb6A1 PRO 89 HG2 -0.53 0.07 0.09 -0.04 2.03 1.62 1pb6A1 PRO 89 HG3 -2.25 0.05 0.06 -0.04 2.03 -0.16 1pb6A1 PRO 89 HD2 -0.34 0.07 0.20 -0.04 3.68 3.57 1pb6A1 PRO 89 HD3 -0.60 0.75 0.37 -0.04 3.65 4.12 1pb6A1 LEU 90 H -0.14 0.22 -0.05 -0.55 8.37 7.86 1pb6A1 LEU 90 HA -0.02 0.09 0.41 -0.75 4.35 4.08 1pb6A1 LEU 90 HB2 -0.06 0.02 0.15 -0.04 1.64 1.71 1pb6A1 LEU 90 HB3 -0.04 0.00 -0.05 -0.04 1.64 1.51 1pb6A1 LEU 90 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1pb6A1 LEU 90 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 1pb6A1 LEU 90 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 1pb6A1 ALA 91 H -0.11 0.13 -0.09 -0.55 8.40 7.79 1pb6A1 ALA 91 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1pb6A1 ALA 91 HB3 -0.10 0.02 0.11 -0.04 1.41 1.40 1pb6A1 ALA 92 H -0.17 0.68 -0.23 -0.55 8.40 8.13 1pb6A1 ALA 92 HA -0.09 0.02 0.45 -0.75 4.34 3.96 1pb6A1 ALA 92 HB3 -0.44 0.01 -0.05 -0.04 1.41 0.89 1pb6A1 ILE 93 H 0.01 0.75 0.01 -0.55 8.25 8.48 1pb6A1 ILE 93 HA 0.49 -0.02 0.46 -0.75 4.18 4.36 1pb6A1 ILE 93 HB 0.12 0.15 0.11 -0.04 1.89 2.23 1pb6A1 ILE 93 HG12 0.52 -0.06 -0.01 -0.04 1.49 1.89 1pb6A1 ILE 93 HG13 0.27 0.01 0.03 -0.04 1.21 1.47 1pb6A1 ILE 93 HG23 0.16 -0.01 -0.06 -0.04 0.93 0.97 1pb6A1 ILE 93 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.03 1pb6A1 LYS 94 H 0.06 0.34 -0.41 -0.55 8.42 7.86 1pb6A1 LYS 94 HA 0.05 0.07 0.54 -0.75 4.32 4.23 1pb6A1 LYS 94 HB2 0.01 0.14 0.09 -0.04 1.87 2.08 1pb6A1 LYS 94 HB3 0.02 0.08 0.15 -0.04 1.79 1.99 1pb6A1 LYS 94 HG2 0.02 -0.05 -0.08 -0.04 1.46 1.30 1pb6A1 LYS 94 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 1pb6A1 LYS 94 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1pb6A1 LYS 94 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1pb6A1 LYS 94 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1pb6A1 LYS 94 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1pb6A1 GLU 95 H 0.10 0.45 -0.10 -0.55 8.60 8.51 1pb6A1 GLU 95 HA 0.09 0.06 0.56 -0.75 4.29 4.26 1pb6A1 GLU 95 HB2 0.09 0.15 0.15 -0.04 2.09 2.44 1pb6A1 GLU 95 HB3 0.11 -0.04 0.03 -0.04 1.99 2.04 1pb6A1 GLU 95 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 1pb6A1 GLU 95 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1pb6A1 TYR 96 H 0.34 0.41 -0.19 -0.55 8.29 8.30 1pb6A1 TYR 96 HA 0.19 0.02 0.44 -0.75 4.56 4.46 1pb6A1 TYR 96 HB2 0.43 0.15 0.09 -0.04 3.06 3.69 1pb6A1 TYR 96 HB3 0.24 0.08 0.10 -0.04 2.98 3.36 1pb6A1 TYR 96 HD2 0.18 -0.02 0.03 -0.04 7.15 7.30 1pb6A1 TYR 96 HE2 0.02 0.06 -0.01 -0.04 6.85 6.88 1pb6A1 ILE 97 H 0.16 0.37 -0.37 -0.55 8.25 7.86 1pb6A1 ILE 97 HA -0.08 0.01 0.33 -0.75 4.18 3.69 1pb6A1 ILE 97 HB 0.03 0.21 0.12 -0.04 1.89 2.21 1pb6A1 ILE 97 HG12 -0.07 -0.11 0.02 -0.04 1.49 1.29 1pb6A1 ILE 97 HG13 0.05 0.34 0.17 -0.04 1.21 1.72 1pb6A1 ILE 97 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1pb6A1 ILE 97 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1pb6A1 ARG 98 H 0.09 0.24 -0.37 -0.55 8.46 7.87 1pb6A1 ARG 98 HA 0.02 0.07 0.54 -0.75 4.34 4.22 1pb6A1 ARG 98 HB2 0.04 0.11 0.12 -0.04 1.90 2.13 1pb6A1 ARG 98 HB3 0.09 0.05 0.09 -0.04 1.80 1.99 1pb6A1 ARG 98 HG2 0.14 -0.02 -0.07 -0.04 1.67 1.67 1pb6A1 ARG 98 HG3 0.03 -0.02 0.07 -0.04 1.67 1.70 1pb6A1 ARG 98 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1pb6A1 ARG 98 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1pb6A1 LEU 99 H 0.17 0.62 -0.05 -0.55 8.37 8.57 1pb6A1 LEU 99 HA 0.18 0.03 0.57 -0.75 4.35 4.37 1pb6A1 LEU 99 HB2 0.25 0.09 0.22 -0.04 1.64 2.16 1pb6A1 LEU 99 HB3 0.20 -0.03 0.03 -0.04 1.64 1.80 1pb6A1 LEU 99 HG 0.16 0.19 0.09 -0.04 1.64 2.04 1pb6A1 LEU 99 HD13 0.16 -0.02 0.00 -0.04 0.93 1.04 1pb6A1 LEU 99 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 1pb6A1 LYS 100 H 0.18 0.65 -0.02 -0.55 8.42 8.68 1pb6A1 LYS 100 HA 0.27 0.01 0.38 -0.75 4.32 4.22 1pb6A1 LYS 100 HB2 0.00 0.14 0.13 -0.04 1.87 2.10 1pb6A1 LYS 100 HB3 -0.01 -0.07 -0.08 -0.04 1.79 1.59 1pb6A1 LYS 100 HG2 0.08 0.11 0.08 -0.04 1.46 1.69 1pb6A1 LYS 100 HG3 -0.29 -0.06 -0.09 -0.04 1.46 0.98 1pb6A1 LYS 100 HD2 0.21 -0.05 0.08 -0.04 1.69 1.90 1pb6A1 LYS 100 HD3 0.17 0.10 0.02 -0.04 1.68 1.93 1pb6A1 LYS 100 HE2 -0.79 -0.04 -0.04 -0.04 2.99 2.08 1pb6A1 LYS 100 HE3 -0.26 0.00 -0.09 -0.04 2.99 2.60 1pb6A1 LEU 101 H 0.11 0.41 -0.40 -0.55 8.37 7.94 1pb6A1 LEU 101 HA 0.18 0.07 0.49 -0.75 4.35 4.34 1pb6A1 LEU 101 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 1pb6A1 LEU 101 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.41 1pb6A1 LEU 101 HG 0.02 -0.02 0.06 -0.04 1.64 1.66 1pb6A1 LEU 101 HD13 -0.20 0.00 -0.07 -0.04 0.93 0.62 1pb6A1 LEU 101 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 1pb6A1 GLU 102 H 0.26 0.42 -0.37 -0.55 8.60 8.37 1pb6A1 GLU 102 HA 0.33 0.06 0.65 -0.75 4.29 4.58 1pb6A1 GLU 102 HB2 0.20 0.19 0.27 -0.04 2.09 2.72 1pb6A1 GLU 102 HB3 0.12 -0.09 0.02 -0.04 1.99 2.01 1pb6A1 GLU 102 HG2 0.28 -0.06 0.06 -0.04 2.34 2.57 1pb6A1 GLU 102 HG3 0.31 0.38 0.16 -0.04 2.34 3.15 1pb6A1 VAL 103 H 0.28 0.56 -0.01 -0.55 8.24 8.52 1pb6A1 VAL 103 HA 0.33 -0.01 0.52 -0.75 4.13 4.21 1pb6A1 VAL 103 HB 0.20 0.00 0.05 -0.04 2.12 2.33 1pb6A1 VAL 103 HG13 0.45 0.14 0.04 -0.04 0.97 1.56 1pb6A1 VAL 103 HG23 -0.27 -0.02 -0.07 -0.04 0.95 0.55 1pb6A1 SER 104 H 0.34 0.29 -0.57 -0.55 8.46 7.97 1pb6A1 SER 104 HA 0.35 0.00 0.37 -0.75 4.49 4.45 1pb6A1 SER 104 HB2 0.29 0.13 0.09 -0.04 3.95 4.43 1pb6A1 SER 104 HB3 0.29 -0.11 -0.03 -0.04 3.93 4.05 1pb6A1 ARG 105 H 0.25 0.26 -0.42 -0.55 8.46 8.00 1pb6A1 ARG 105 HA 0.16 -0.03 0.49 -0.75 4.34 4.21 1pb6A1 ARG 105 HB2 0.32 0.04 0.15 -0.04 1.90 2.37 1pb6A1 ARG 105 HB3 0.07 0.19 0.26 -0.04 1.80 2.28 1pb6A1 ARG 105 HG2 -0.05 -0.04 -0.26 -0.04 1.67 1.28 1pb6A1 ARG 105 HG3 0.02 -0.00 -0.17 -0.04 1.67 1.47 1pb6A1 ARG 105 HD2 -0.31 -0.06 -0.01 -0.04 3.22 2.80 1pb6A1 ARG 105 HD3 -0.93 0.00 0.03 -0.04 3.22 2.28 1pb6A1 ASP 106 H 0.07 0.52 0.02 -0.55 8.40 8.46 1pb6A1 ASP 106 HA -0.13 0.13 0.73 -0.75 4.63 4.61 1pb6A1 ASP 106 HB2 -0.22 -0.03 0.07 -0.04 2.71 2.49 1pb6A1 ASP 106 HB3 -0.46 -0.05 0.03 -0.04 2.70 2.18 1pb6A1 TYR 107 H 0.17 0.68 -0.05 -0.55 8.29 8.54 1pb6A1 TYR 107 HA -0.05 0.18 0.99 -0.75 4.56 4.92 1pb6A1 TYR 107 HB2 -0.23 0.10 0.24 -0.04 3.06 3.12 1pb6A1 TYR 107 HB3 -0.17 -0.18 0.21 -0.04 2.98 2.80 1pb6A1 TYR 107 HD2 -0.09 -0.01 0.06 -0.04 7.15 7.07 1pb6A1 TYR 107 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.73 1pb6A1 PRO 108 HA 0.14 0.04 0.53 -0.51 4.44 4.64 1pb6A1 PRO 108 HB2 0.08 0.01 0.02 -0.04 2.28 2.35 1pb6A1 PRO 108 HB3 0.12 0.31 0.15 -0.04 2.02 2.56 1pb6A1 PRO 108 HG2 0.04 -0.08 -0.02 -0.04 2.03 1.93 1pb6A1 PRO 108 HG3 0.05 0.10 -0.01 -0.04 2.03 2.13 1pb6A1 PRO 108 HD2 0.01 0.24 -0.38 -0.04 3.68 3.50 1pb6A1 PRO 108 HD3 0.06 0.23 -0.72 -0.04 3.65 3.18 1pb6A1 GLN 109 H 0.04 0.17 -0.22 -0.55 8.47 7.92 1pb6A1 GLN 109 HA 0.03 0.18 0.60 -0.75 4.36 4.41 1pb6A1 GLN 109 HB2 0.01 0.07 0.06 -0.04 2.15 2.25 1pb6A1 GLN 109 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 1pb6A1 GLN 109 HG2 0.00 -0.04 -0.22 -0.04 2.40 2.11 1pb6A1 GLN 109 HG3 0.00 0.05 -0.00 -0.04 2.39 2.40 1pb6A1 GLN 109 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 1pb6A1 GLN 109 HE22 -0.03 0.05 -0.05 -0.04 7.69 7.62 1pb6A1 ALA 110 H 0.02 0.15 -0.10 -0.55 8.40 7.92 1pb6A1 ALA 110 HA -0.03 0.04 0.35 -0.75 4.34 3.94 1pb6A1 ALA 110 HB3 -0.16 0.05 0.10 -0.04 1.41 1.36 1pb6A1 SER 111 H -0.00 0.42 -0.23 -0.55 8.46 8.10 1pb6A1 SER 111 HA 0.30 -0.00 0.41 -0.75 4.49 4.44 1pb6A1 SER 111 HB2 0.23 0.12 0.09 -0.04 3.95 4.35 1pb6A1 SER 111 HB3 0.21 0.11 0.13 -0.04 3.93 4.34 1pb6A1 ARG 112 H 0.10 0.47 -0.30 -0.55 8.46 8.18 1pb6A1 ARG 112 HA 0.12 -0.02 0.33 -0.75 4.34 4.02 1pb6A1 ARG 112 HB2 0.05 0.10 0.25 -0.04 1.90 2.25 1pb6A1 ARG 112 HB3 0.04 -0.04 0.06 -0.04 1.80 1.83 1pb6A1 ARG 112 HG2 0.06 -0.08 0.08 -0.04 1.67 1.69 1pb6A1 ARG 112 HG3 0.08 0.20 0.07 -0.04 1.67 1.98 1pb6A1 ARG 112 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 1pb6A1 ARG 112 HD3 -0.00 0.01 0.06 -0.04 3.22 3.25 1pb6A1 LEU 113 H 0.07 0.47 -0.30 -0.55 8.37 8.06 1pb6A1 LEU 113 HA 0.06 0.04 0.45 -0.75 4.35 4.14 1pb6A1 LEU 113 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 1pb6A1 LEU 113 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 1pb6A1 LEU 113 HG 0.08 0.04 -0.03 -0.04 1.64 1.68 1pb6A1 LEU 113 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.61 1pb6A1 LEU 113 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.84 1pb6A1 PHE 114 H 0.22 0.59 -0.05 -0.55 8.34 8.54 1pb6A1 PHE 114 HA -0.03 -0.06 0.42 -0.75 4.62 4.19 1pb6A1 PHE 114 HB2 0.06 0.04 0.15 -0.04 3.15 3.36 1pb6A1 PHE 114 HB3 0.20 0.14 0.12 -0.04 3.06 3.49 1pb6A1 PHE 114 HD2 0.02 0.03 -0.12 -0.04 7.28 7.18 1pb6A1 PHE 114 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.27 1pb6A1 PHE 114 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.19 1pb6A1 CYS 115 H 0.24 0.51 -0.24 -0.55 8.50 8.45 1pb6A1 CYS 115 HA 0.17 -0.01 0.41 -0.75 4.58 4.40 1pb6A1 CYS 115 HB2 0.19 0.05 0.09 -0.04 2.97 3.26 1pb6A1 CYS 115 HB3 0.11 0.18 0.12 -0.04 2.97 3.34 1pb6A1 MET 116 H 0.06 0.50 -0.12 -0.55 8.47 8.37 1pb6A1 MET 116 HA 0.03 0.04 0.37 -0.75 4.52 4.21 1pb6A1 MET 116 HB2 0.05 0.15 0.26 -0.04 2.15 2.58 1pb6A1 MET 116 HB3 0.06 -0.10 -0.06 -0.04 2.03 1.89 1pb6A1 MET 116 HG2 0.05 -0.06 0.02 -0.04 2.63 2.60 1pb6A1 MET 116 HG3 0.03 0.04 0.07 -0.04 2.56 2.66 1pb6A1 MET 116 HE3 0.02 0.04 0.02 -0.04 2.10 2.13 1pb6A1 GLU 117 H -0.04 0.52 -0.17 -0.55 8.60 8.36 1pb6A1 GLU 117 HA -0.01 -0.02 0.46 -0.75 4.29 3.96 1pb6A1 GLU 117 HB2 -0.09 0.01 0.10 -0.04 2.09 2.07 1pb6A1 GLU 117 HB3 -0.34 0.24 0.16 -0.04 1.99 2.01 1pb6A1 GLU 117 HG2 -0.27 0.01 -0.03 -0.04 2.34 2.01 1pb6A1 GLU 117 HG3 -0.19 -0.01 -0.22 -0.04 2.34 1.88 1pb6A1 MET 118 H -0.13 0.54 -0.13 -0.55 8.47 8.20 1pb6A1 MET 118 HA -0.08 -0.05 0.39 -0.75 4.52 4.03 1pb6A1 MET 118 HB2 0.03 0.22 0.20 -0.04 2.15 2.55 1pb6A1 MET 118 HB3 0.02 -0.03 0.00 -0.04 2.03 1.98 1pb6A1 MET 118 HG2 -0.14 0.24 0.07 -0.04 2.63 2.75 1pb6A1 MET 118 HG3 0.15 -0.02 -0.02 -0.04 2.56 2.64 1pb6A1 MET 118 HE3 -0.58 -0.00 -0.05 -0.04 2.10 1.42 1pb6A1 LEU 119 H 0.01 0.67 -0.09 -0.55 8.37 8.41 1pb6A1 LEU 119 HA 0.02 0.02 0.44 -0.75 4.35 4.07 1pb6A1 LEU 119 HB2 0.02 0.14 0.09 -0.04 1.64 1.86 1pb6A1 LEU 119 HB3 0.02 -0.05 0.12 -0.04 1.64 1.69 1pb6A1 LEU 119 HG 0.05 0.27 -0.04 -0.04 1.64 1.88 1pb6A1 LEU 119 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1pb6A1 LEU 119 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1pb6A1 ALA 120 H -0.01 0.32 -0.71 -0.55 8.40 7.45 1pb6A1 ALA 120 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1pb6A1 ALA 120 HB3 -0.00 -0.01 0.18 -0.04 1.41 1.54 1pb6A1 GLY 121 H -0.02 0.58 -0.27 -0.55 8.43 8.18 1pb6A1 GLY 121 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 1pb6A1 GLY 121 HA3 -0.02 0.09 0.65 -0.51 4.01 4.22 1pb6A1 ALA 122 H -0.05 0.49 -0.05 -0.55 8.40 8.24 1pb6A1 ALA 122 HA -0.09 -0.06 0.14 -0.75 4.34 3.57 1pb6A1 ALA 122 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 1pb6A1 PRO 123 HA -0.05 0.13 0.29 -0.51 4.44 4.31 1pb6A1 PRO 123 HB2 -0.09 -0.01 -0.03 -0.04 2.28 2.11 1pb6A1 PRO 123 HB3 -0.04 0.13 0.08 -0.04 2.02 2.14 1pb6A1 PRO 123 HG2 -0.14 -0.26 0.10 -0.04 2.03 1.69 1pb6A1 PRO 123 HG3 -0.05 0.12 0.08 -0.04 2.03 2.13 1pb6A1 PRO 123 HD2 -0.06 0.03 -0.00 -0.04 3.68 3.61 1pb6A1 PRO 123 HD3 -0.04 0.60 -0.26 -0.04 3.65 3.91 1pb6A1 LEU 124 H -0.14 0.09 -0.11 -0.55 8.37 7.67 1pb6A1 LEU 124 HA -0.13 0.20 0.69 -0.75 4.35 4.36 1pb6A1 LEU 124 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.51 1pb6A1 LEU 124 HB3 -0.15 0.02 0.01 -0.04 1.64 1.48 1pb6A1 LEU 124 HG -0.41 0.05 -0.08 -0.04 1.64 1.16 1pb6A1 LEU 124 HD13 -0.79 -0.00 0.01 -0.04 0.93 0.10 1pb6A1 LEU 124 HD23 -1.18 0.00 -0.01 -0.04 0.89 -0.34 1pb6A1 LEU 125 H -0.08 0.05 -0.21 -0.55 8.37 7.59 1pb6A1 LEU 125 HA -0.06 0.14 0.58 -0.75 4.35 4.26 1pb6A1 LEU 125 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.41 1pb6A1 LEU 125 HB3 -0.15 0.06 -0.12 -0.04 1.64 1.39 1pb6A1 LEU 125 HG -0.22 -0.01 -0.03 -0.04 1.64 1.34 1pb6A1 LEU 125 HD13 -0.37 0.02 -0.04 -0.04 0.93 0.49 1pb6A1 LEU 125 HD23 -0.04 -0.00 0.04 -0.04 0.89 0.85 1pb6A1 MET 126 H -0.05 0.51 -0.30 -0.55 8.47 8.07 1pb6A1 MET 126 HA -0.02 -0.01 0.41 -0.75 4.52 4.15 1pb6A1 MET 126 HB2 -0.03 0.41 0.16 -0.04 2.15 2.65 1pb6A1 MET 126 HB3 -0.02 -0.03 0.09 -0.04 2.03 2.02 1pb6A1 MET 126 HG2 -0.01 0.05 -0.00 -0.04 2.63 2.63 1pb6A1 MET 126 HG3 -0.01 -0.09 -0.15 -0.04 2.56 2.28 1pb6A1 MET 126 HE3 -0.02 0.04 0.01 -0.04 2.10 2.09 1pb6A1 ASP 127 H -0.02 0.24 -0.17 -0.55 8.40 7.91 1pb6A1 ASP 127 HA 0.00 0.05 0.30 -0.75 4.63 4.23 1pb6A1 ASP 127 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 1pb6A1 ASP 127 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1pb6A1 GLU 128 H -0.00 0.42 -0.43 -0.55 8.60 8.04 1pb6A1 GLU 128 HA 0.02 0.04 0.64 -0.75 4.29 4.23 1pb6A1 GLU 128 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 1pb6A1 GLU 128 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.95 1pb6A1 GLU 128 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 1pb6A1 GLU 128 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1pb6A1 LEU 129 H 0.02 0.45 0.03 -0.55 8.37 8.31 1pb6A1 LEU 129 HA 0.08 -0.01 0.45 -0.75 4.35 4.12 1pb6A1 LEU 129 HB2 0.02 0.20 0.25 -0.04 1.64 2.07 1pb6A1 LEU 129 HB3 0.06 0.01 -0.06 -0.04 1.64 1.61 1pb6A1 LEU 129 HG 0.11 0.00 -0.03 -0.04 1.64 1.68 1pb6A1 LEU 129 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 1pb6A1 LEU 129 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1pb6A1 THR 130 H 0.02 0.54 0.05 -0.55 8.28 8.34 1pb6A1 THR 130 HA 0.04 0.06 0.44 -0.75 4.39 4.17 1pb6A1 THR 130 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1pb6A1 THR 130 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1pb6A1 GLY 131 H 0.03 0.08 -0.80 -0.55 8.43 7.19 1pb6A1 GLY 131 HA2 0.02 0.11 0.53 -0.51 4.01 4.16 1pb6A1 GLY 131 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 1pb6A1 ASP 132 H 0.03 0.15 0.17 -0.55 8.40 8.19 1pb6A1 ASP 132 HA 0.02 0.05 0.44 -0.75 4.63 4.39 1pb6A1 ASP 132 HB2 0.03 0.01 0.19 -0.04 2.71 2.90 1pb6A1 ASP 132 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 1pb6A1 LEU 133 H 0.05 0.45 0.06 -0.55 8.37 8.38 1pb6A1 LEU 133 HA 0.08 0.00 0.38 -0.75 4.35 4.06 1pb6A1 LEU 133 HB2 0.08 0.00 0.10 -0.04 1.64 1.78 1pb6A1 LEU 133 HB3 0.10 0.19 0.22 -0.04 1.64 2.11 1pb6A1 LEU 133 HG 0.11 -0.02 -0.02 -0.04 1.64 1.66 1pb6A1 LEU 133 HD13 0.27 -0.01 -0.16 -0.04 0.93 0.99 1pb6A1 LEU 133 HD23 0.14 -0.02 0.02 -0.04 0.89 1.00 1pb6A1 LYS 134 H 0.07 0.57 -0.23 -0.55 8.42 8.27 1pb6A1 LYS 134 HA 0.08 -0.06 0.38 -0.75 4.32 3.97 1pb6A1 LYS 134 HB2 0.05 0.02 0.14 -0.04 1.87 2.04 1pb6A1 LYS 134 HB3 0.04 0.28 -0.01 -0.04 1.79 2.05 1pb6A1 LYS 134 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.20 1pb6A1 LYS 134 HG3 0.04 -0.09 0.04 -0.04 1.46 1.41 1pb6A1 LYS 134 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1pb6A1 LYS 134 HD3 0.02 0.08 0.02 -0.04 1.68 1.77 1pb6A1 LYS 134 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 1pb6A1 LYS 134 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1pb6A1 ALA 135 H 0.03 0.52 -0.24 -0.55 8.40 8.17 1pb6A1 ALA 135 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 1pb6A1 ALA 135 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1pb6A1 LEU 136 H 0.04 0.60 -0.09 -0.55 8.37 8.37 1pb6A1 LEU 136 HA 0.01 0.03 0.50 -0.75 4.35 4.14 1pb6A1 LEU 136 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1pb6A1 LEU 136 HB3 0.06 0.09 0.13 -0.04 1.64 1.88 1pb6A1 LEU 136 HG 0.03 -0.03 -0.28 -0.04 1.64 1.32 1pb6A1 LEU 136 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1pb6A1 LEU 136 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1pb6A1 ILE 137 H 0.06 0.67 -0.02 -0.55 8.25 8.41 1pb6A1 ILE 137 HA -0.01 0.02 0.48 -0.75 4.18 3.92 1pb6A1 ILE 137 HB 0.04 0.09 0.14 -0.04 1.89 2.12 1pb6A1 ILE 137 HG12 0.18 0.44 0.06 -0.04 1.49 2.14 1pb6A1 ILE 137 HG13 0.29 -0.07 -0.04 -0.04 1.21 1.35 1pb6A1 ILE 137 HG23 -0.13 -0.03 -0.06 -0.04 0.93 0.68 1pb6A1 ILE 137 HD13 0.28 -0.03 -0.08 -0.04 0.88 1.01 1pb6A1 ASP 138 H -0.00 0.68 -0.08 -0.55 8.40 8.45 1pb6A1 ASP 138 HA -0.05 -0.05 0.32 -0.75 4.63 4.09 1pb6A1 ASP 138 HB2 -0.01 0.18 0.15 -0.04 2.71 2.99 1pb6A1 ASP 138 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 1pb6A1 GLU 139 H -0.03 0.36 -0.37 -0.55 8.60 8.02 1pb6A1 GLU 139 HA -0.05 0.03 0.53 -0.75 4.29 4.04 1pb6A1 GLU 139 HB2 -0.02 0.06 0.15 -0.04 2.09 2.23 1pb6A1 GLU 139 HB3 -0.03 0.12 0.20 -0.04 1.99 2.25 1pb6A1 GLU 139 HG2 -0.05 -0.05 -0.19 -0.04 2.34 2.02 1pb6A1 GLU 139 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 1pb6A1 LYS 140 H -0.06 0.65 0.08 -0.55 8.42 8.53 1pb6A1 LYS 140 HA -0.08 0.05 0.55 -0.75 4.32 4.08 1pb6A1 LYS 140 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 1pb6A1 LYS 140 HB3 -0.11 -0.07 0.07 -0.04 1.79 1.64 1pb6A1 LYS 140 HG2 -0.05 0.09 0.10 -0.04 1.46 1.55 1pb6A1 LYS 140 HG3 -0.11 0.04 -0.04 -0.04 1.46 1.30 1pb6A1 LYS 140 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1pb6A1 LYS 140 HD3 -0.03 -0.12 -0.05 -0.04 1.68 1.44 1pb6A1 LYS 140 HE2 -0.02 -0.13 0.04 -0.04 2.99 2.84 1pb6A1 LYS 140 HE3 -0.02 0.19 0.08 -0.04 2.99 3.20 1pb6A1 SER 141 H -0.11 0.68 -0.30 -0.55 8.46 8.18 1pb6A1 SER 141 HA -0.17 -0.02 0.50 -0.75 4.49 4.03 1pb6A1 SER 141 HB2 -0.12 0.17 0.11 -0.04 3.95 4.08 1pb6A1 SER 141 HB3 -0.15 -0.12 -0.03 -0.04 3.93 3.60 1pb6A1 ALA 142 H -0.13 0.47 -0.16 -0.55 8.40 8.03 1pb6A1 ALA 142 HA -0.16 -0.01 0.38 -0.75 4.34 3.79 1pb6A1 ALA 142 HB3 -0.11 0.09 0.15 -0.04 1.41 1.49 1pb6A1 LEU 143 H -0.26 0.25 -0.49 -0.55 8.37 7.33 1pb6A1 LEU 143 HA -0.55 0.04 0.44 -0.75 4.35 3.53 1pb6A1 LEU 143 HB2 -0.21 0.07 0.17 -0.04 1.64 1.63 1pb6A1 LEU 143 HB3 -0.50 0.01 -0.05 -0.04 1.64 1.07 1pb6A1 LEU 143 HG -0.16 -0.06 -0.07 -0.04 1.64 1.31 1pb6A1 LEU 143 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1pb6A1 LEU 143 HD23 0.24 -0.01 -0.31 -0.04 0.89 0.77 1pb6A1 ILE 144 H -0.53 0.50 -0.03 -0.55 8.25 7.64 1pb6A1 ILE 144 HA -2.15 0.00 0.46 -0.75 4.18 1.74 1pb6A1 ILE 144 HB -0.23 0.08 0.19 -0.04 1.89 1.89 1pb6A1 ILE 144 HG12 0.44 -0.04 0.03 -0.04 1.49 1.88 1pb6A1 ILE 144 HG13 -0.01 0.09 0.11 -0.04 1.21 1.36 1pb6A1 ILE 144 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 1pb6A1 ILE 144 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 1pb6A1 ALA 145 H -0.36 0.70 -0.19 -0.55 8.40 8.01 1pb6A1 ALA 145 HA -0.14 0.01 0.40 -0.75 4.34 3.86 1pb6A1 ALA 145 HB3 -0.15 0.04 0.07 -0.04 1.41 1.33 1pb6A1 GLY 146 H -0.47 0.40 -0.56 -0.55 8.43 7.26 1pb6A1 GLY 146 HA2 -0.07 0.00 0.60 -0.51 4.01 4.03 1pb6A1 GLY 146 HA3 -0.18 0.10 0.36 -0.51 4.01 3.78 1pb6A1 TRP 147 H -0.44 0.32 0.03 -0.55 7.97 7.33 1pb6A1 TRP 147 HA -0.00 0.03 0.36 -0.75 4.62 4.26 1pb6A1 TRP 147 HB2 0.00 0.09 0.01 -0.04 3.23 3.30 1pb6A1 TRP 147 HB3 0.00 -0.05 -0.03 -0.04 3.23 3.11 1pb6A1 TRP 147 HD1 0.04 0.01 0.01 -0.04 7.22 7.23 1pb6A1 TRP 147 HE1 0.09 -0.03 -0.05 -0.04 10.20 10.16 1pb6A1 TRP 147 HE3 -0.00 -0.08 -0.03 -0.04 7.59 7.43 1pb6A1 TRP 147 HZ2 -0.05 -0.05 -0.19 -0.04 7.44 7.10 1pb6A1 TRP 147 HZ3 -0.01 0.01 0.12 -0.04 7.13 7.20 1pb6A1 TRP 147 HH2 -0.07 -0.15 -0.23 -0.04 7.19 6.70 1pb6A1 VAL 148 H 0.08 0.47 -0.24 -0.55 8.24 8.00 1pb6A1 VAL 148 HA 0.09 0.12 0.50 -0.75 4.13 4.09 1pb6A1 VAL 148 HB 0.03 0.05 -0.04 -0.04 2.12 2.12 1pb6A1 VAL 148 HG13 0.04 0.06 0.00 -0.04 0.97 1.03 1pb6A1 VAL 148 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.95 1pb6A1 LYS 149 H 0.02 0.31 -0.24 -0.55 8.42 7.97 1pb6A1 LYS 149 HA 0.01 0.01 0.49 -0.75 4.32 4.08 1pb6A1 LYS 149 HB2 -0.02 0.04 0.20 -0.04 1.87 2.06 1pb6A1 LYS 149 HB3 0.01 0.09 0.33 -0.04 1.79 2.17 1pb6A1 LYS 149 HG2 0.01 -0.04 0.06 -0.04 1.46 1.44 1pb6A1 LYS 149 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 1pb6A1 LYS 149 HD2 0.03 0.04 -0.55 -0.04 1.69 1.17 1pb6A1 LYS 149 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 1pb6A1 LYS 149 HE2 0.04 0.21 0.13 -0.04 2.99 3.32 1pb6A1 LYS 149 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 1pb6A1 SER 150 H 0.10 0.70 -0.03 -0.55 8.46 8.67 1pb6A1 SER 150 HA 0.05 0.06 0.56 -0.75 4.49 4.40 1pb6A1 SER 150 HB2 0.07 -0.05 0.18 -0.04 3.95 4.11 1pb6A1 SER 150 HB3 0.11 -0.00 0.12 -0.04 3.93 4.11 1pb6A1 GLY 151 H 0.05 0.36 -0.95 -0.55 8.43 7.35 1pb6A1 GLY 151 HA2 0.04 0.13 0.34 -0.51 4.01 4.00 1pb6A1 GLY 151 HA3 0.03 -0.01 0.47 -0.51 4.01 4.00 1pb6A1 LYS 152 H 0.09 0.34 -0.29 -0.55 8.42 8.00 1pb6A1 LYS 152 HA 0.02 0.06 0.57 -0.75 4.32 4.22 1pb6A1 LYS 152 HB2 0.14 0.12 0.20 -0.04 1.87 2.29 1pb6A1 LYS 152 HB3 0.01 -0.15 0.10 -0.04 1.79 1.71 1pb6A1 LYS 152 HG2 -0.02 -0.04 0.09 -0.04 1.46 1.44 1pb6A1 LYS 152 HG3 0.03 0.09 0.00 -0.04 1.46 1.54 1pb6A1 LYS 152 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1pb6A1 LYS 152 HD3 -0.17 -0.07 0.11 -0.04 1.68 1.50 1pb6A1 LYS 152 HE2 -0.08 -0.06 0.06 -0.04 2.99 2.87 1pb6A1 LYS 152 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 1pb6A1 LEU 153 H 0.09 0.29 -0.20 -0.55 8.37 7.99 1pb6A1 LEU 153 HA 0.06 0.17 0.78 -0.75 4.35 4.60 1pb6A1 LEU 153 HB2 0.23 -0.19 -0.46 -0.04 1.64 1.18 1pb6A1 LEU 153 HB3 0.12 0.08 -0.16 -0.04 1.64 1.64 1pb6A1 LEU 153 HG 0.10 0.14 0.07 -0.04 1.64 1.91 1pb6A1 LEU 153 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1pb6A1 LEU 153 HD23 0.34 -0.04 -0.07 -0.04 0.89 1.08 1pb6A1 ALA 154 H 0.04 0.65 -0.01 -0.55 8.40 8.53 1pb6A1 ALA 154 HA 0.02 0.05 0.34 -0.75 4.34 3.99 1pb6A1 ALA 154 HB3 0.01 0.03 -0.14 -0.04 1.41 1.28 1pb6A1 PRO 155 HA 0.00 0.12 0.48 -0.51 4.44 4.53 1pb6A1 PRO 155 HB2 -0.01 -0.02 0.20 -0.04 2.28 2.41 1pb6A1 PRO 155 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1pb6A1 PRO 155 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1pb6A1 PRO 155 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 1pb6A1 PRO 155 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1pb6A1 PRO 155 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1pb6A1 ILE 156 H 0.01 0.66 0.21 -0.55 8.25 8.58 1pb6A1 ILE 156 HA -0.01 0.10 0.61 -0.75 4.18 4.12 1pb6A1 ILE 156 HB 0.01 0.08 -0.10 -0.04 1.89 1.84 1pb6A1 ILE 156 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 1pb6A1 ILE 156 HG13 -0.01 -0.16 0.01 -0.04 1.21 1.00 1pb6A1 ILE 156 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.60 1pb6A1 ILE 156 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.82 1pb6A1 ASP 157 H -0.01 0.15 0.08 -0.55 8.40 8.07 1pb6A1 ASP 157 HA -0.02 0.28 0.84 -0.75 4.63 4.97 1pb6A1 ASP 157 HB2 0.04 0.03 0.14 -0.04 2.71 2.87 1pb6A1 ASP 157 HB3 0.12 -0.21 -0.00 -0.04 2.70 2.57 1pb6A1 PRO 158 HA -0.12 0.08 0.32 -0.51 4.44 4.21 1pb6A1 PRO 158 HB2 -0.16 -0.08 0.13 -0.04 2.28 2.13 1pb6A1 PRO 158 HB3 -0.17 0.08 0.15 -0.04 2.02 2.04 1pb6A1 PRO 158 HG2 -0.14 0.08 0.05 -0.04 2.03 1.99 1pb6A1 PRO 158 HG3 -0.12 0.07 -0.11 -0.04 2.03 1.83 1pb6A1 PRO 158 HD2 -0.08 0.05 0.17 -0.04 3.68 3.78 1pb6A1 PRO 158 HD3 -0.06 0.40 0.25 -0.04 3.65 4.20 1pb6A1 GLN 159 H -0.22 0.17 -0.10 -0.55 8.47 7.76 1pb6A1 GLN 159 HA -0.63 0.07 0.33 -0.75 4.36 3.38 1pb6A1 GLN 159 HB2 -0.36 -0.03 0.07 -0.04 2.15 1.79 1pb6A1 GLN 159 HB3 -0.70 0.04 -0.06 -0.04 2.02 1.26 1pb6A1 GLN 159 HG2 -0.27 0.02 -0.00 -0.04 2.40 2.11 1pb6A1 GLN 159 HG3 -0.21 -0.02 0.03 -0.04 2.39 2.15 1pb6A1 GLN 159 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.91 1pb6A1 GLN 159 HE22 -0.06 0.00 -0.04 -0.04 7.69 7.56 1pb6A1 HIS 160 H -0.25 0.14 -0.18 -0.55 8.41 7.58 1pb6A1 HIS 160 HA -0.22 0.02 0.42 -0.75 4.63 4.09 1pb6A1 HIS 160 HB2 -0.10 0.09 0.09 -0.04 3.26 3.30 1pb6A1 HIS 160 HB3 -0.04 0.03 0.06 -0.04 3.20 3.21 1pb6A1 HIS 160 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.85 1pb6A1 HIS 160 HE1 0.09 0.02 -0.03 -0.04 7.75 7.79 1pb6A1 LEU 161 H -0.21 0.43 -0.38 -0.55 8.37 7.67 1pb6A1 LEU 161 HA -0.08 0.07 0.44 -0.75 4.35 4.02 1pb6A1 LEU 161 HB2 -0.08 0.06 -0.01 -0.04 1.64 1.57 1pb6A1 LEU 161 HB3 -0.12 0.06 0.04 -0.04 1.64 1.57 1pb6A1 LEU 161 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 1pb6A1 LEU 161 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1pb6A1 LEU 161 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 1pb6A1 ILE 162 H -0.46 0.51 0.01 -0.55 8.25 7.77 1pb6A1 ILE 162 HA -0.46 0.03 0.48 -0.75 4.18 3.48 1pb6A1 ILE 162 HB -0.96 0.14 0.16 -0.04 1.89 1.19 1pb6A1 ILE 162 HG12 -0.20 -0.03 0.01 -0.04 1.49 1.23 1pb6A1 ILE 162 HG13 -0.31 0.16 0.08 -0.04 1.21 1.10 1pb6A1 ILE 162 HG23 -1.35 -0.02 -0.07 -0.04 0.93 -0.55 1pb6A1 ILE 162 HD13 -0.27 -0.02 -0.10 -0.04 0.88 0.45 1pb6A1 PHE 163 H -0.75 0.42 -0.17 -0.55 8.34 7.28 1pb6A1 PHE 163 HA -0.37 0.02 0.43 -0.75 4.62 3.95 1pb6A1 PHE 163 HB2 -0.15 0.10 -0.01 -0.04 3.15 3.06 1pb6A1 PHE 163 HB3 -0.08 -0.03 -0.03 -0.04 3.06 2.89 1pb6A1 PHE 163 HD2 -0.41 -0.02 -0.10 -0.04 7.28 6.71 1pb6A1 PHE 163 HE2 -0.28 -0.02 -0.09 -0.04 7.38 6.95 1pb6A1 PHE 163 HZ -0.15 -0.02 -0.07 -0.04 7.32 7.05 1pb6A1 MET 164 H -0.09 0.43 -0.28 -0.55 8.47 7.98 1pb6A1 MET 164 HA 0.01 0.01 0.53 -0.75 4.52 4.30 1pb6A1 MET 164 HB2 -0.01 0.06 0.16 -0.04 2.15 2.32 1pb6A1 MET 164 HB3 -0.07 0.23 0.22 -0.04 2.03 2.38 1pb6A1 MET 164 HG2 -0.03 0.03 -0.05 -0.04 2.63 2.55 1pb6A1 MET 164 HG3 -0.03 -0.05 -0.33 -0.04 2.56 2.11 1pb6A1 MET 164 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1pb6A1 ILE 165 H -0.15 0.50 -0.17 -0.55 8.25 7.87 1pb6A1 ILE 165 HA -0.07 0.04 0.43 -0.75 4.18 3.83 1pb6A1 ILE 165 HB -0.27 0.11 0.15 -0.04 1.89 1.84 1pb6A1 ILE 165 HG12 -0.08 -0.03 0.01 -0.04 1.49 1.35 1pb6A1 ILE 165 HG13 -0.11 0.25 0.10 -0.04 1.21 1.41 1pb6A1 ILE 165 HG23 -0.39 -0.02 -0.15 -0.04 0.93 0.32 1pb6A1 ILE 165 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1pb6A1 TRP 166 H -0.06 0.59 -0.05 -0.55 7.97 7.90 1pb6A1 TRP 166 HA -0.32 -0.01 0.34 -0.75 4.62 3.88 1pb6A1 TRP 166 HB2 -0.04 0.03 0.16 -0.04 3.23 3.34 1pb6A1 TRP 166 HB3 -0.23 -0.05 -0.04 -0.04 3.23 2.87 1pb6A1 TRP 166 HD1 -0.29 -0.09 -0.07 -0.04 7.22 6.73 1pb6A1 TRP 166 HE1 0.10 -0.02 -0.05 -0.04 10.20 10.19 1pb6A1 TRP 166 HE3 0.06 -0.00 -0.07 -0.04 7.59 7.54 1pb6A1 TRP 166 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.35 1pb6A1 TRP 166 HZ3 0.17 -0.02 -0.08 -0.04 7.13 7.16 1pb6A1 TRP 166 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.14 1pb6A1 ALA 167 H 0.12 0.79 -0.19 -0.55 8.40 8.57 1pb6A1 ALA 167 HA 0.04 -0.04 0.37 -0.75 4.34 3.95 1pb6A1 ALA 167 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1pb6A1 SER 168 H -0.00 0.67 -0.06 -0.55 8.46 8.52 1pb6A1 SER 168 HA -0.06 -0.01 0.42 -0.75 4.49 4.09 1pb6A1 SER 168 HB2 0.04 -0.06 -0.00 -0.04 3.95 3.89 1pb6A1 SER 168 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 1pb6A1 THR 169 H 0.02 0.71 -0.05 -0.55 8.28 8.41 1pb6A1 THR 169 HA 0.19 0.05 0.49 -0.75 4.39 4.36 1pb6A1 THR 169 HB 0.06 -0.09 -0.17 -0.04 4.32 4.08 1pb6A1 THR 169 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 1pb6A1 GLN 170 H -0.03 0.59 -0.19 -0.55 8.47 8.29 1pb6A1 GLN 170 HA 0.08 0.02 0.40 -0.75 4.36 4.10 1pb6A1 GLN 170 HB2 -0.08 0.30 0.14 -0.04 2.15 2.47 1pb6A1 GLN 170 HB3 0.01 -0.13 0.04 -0.04 2.02 1.89 1pb6A1 GLN 170 HG2 -0.57 -0.09 0.01 -0.04 2.40 1.71 1pb6A1 GLN 170 HG3 -0.64 -0.03 -0.01 -0.04 2.39 1.67 1pb6A1 GLN 170 HE21 -0.32 -0.06 -0.09 -0.04 6.97 6.46 1pb6A1 GLN 170 HE22 -0.13 -0.03 -0.05 -0.04 7.69 7.44 1pb6A1 HIS 171 H 0.09 0.45 -0.34 -0.55 8.41 8.07 1pb6A1 HIS 171 HA -0.01 -0.04 0.31 -0.75 4.63 4.14 1pb6A1 HIS 171 HB2 -0.22 0.18 0.12 -0.04 3.26 3.30 1pb6A1 HIS 171 HB3 -0.38 0.18 0.07 -0.04 3.20 3.04 1pb6A1 HIS 171 HD2 -0.75 0.01 -0.02 -0.04 6.97 6.17 1pb6A1 HIS 171 HE1 -0.11 0.00 -0.10 -0.04 7.75 7.51 1pb6A1 TYR 172 H 0.16 0.38 -0.33 -0.55 8.29 7.95 1pb6A1 TYR 172 HA 0.15 0.02 0.44 -0.75 4.56 4.41 1pb6A1 TYR 172 HB2 0.15 0.16 0.06 -0.04 3.06 3.39 1pb6A1 TYR 172 HB3 0.20 -0.09 0.04 -0.04 2.98 3.09 1pb6A1 TYR 172 HD2 0.21 0.06 0.03 -0.04 7.15 7.40 1pb6A1 TYR 172 HE2 0.15 0.00 -0.05 -0.04 6.85 6.92 1pb6A1 ALA 173 H 0.19 0.38 -0.32 -0.55 8.40 8.11 1pb6A1 ALA 173 HA 0.16 0.13 0.75 -0.75 4.34 4.62 1pb6A1 ALA 173 HB3 0.22 0.00 0.18 -0.04 1.41 1.78 1pb6A1 ASP 174 H 0.15 0.54 0.18 -0.55 8.40 8.72 1pb6A1 ASP 174 HA 0.07 0.05 0.43 -0.75 4.63 4.43 1pb6A1 ASP 174 HB2 0.26 0.04 0.01 -0.04 2.71 2.98 1pb6A1 ASP 174 HB3 0.21 -0.02 0.01 -0.04 2.70 2.86 1pb6A1 PHE 175 H 0.03 0.66 -0.14 -0.55 8.34 8.34 1pb6A1 PHE 175 HA -0.13 0.20 0.94 -0.75 4.62 4.88 1pb6A1 PHE 175 HB2 -1.26 0.22 0.11 -0.04 3.15 2.18 1pb6A1 PHE 175 HB3 -0.40 -0.13 0.14 -0.04 3.06 2.64 1pb6A1 PHE 175 HD2 -0.08 -0.08 -0.17 -0.04 7.28 6.90 1pb6A1 PHE 175 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1pb6A1 PHE 175 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1pb6A1 ALA 176 H 0.02 0.36 -0.53 -0.55 8.40 7.69 1pb6A1 ALA 176 HA 0.06 0.00 0.34 -0.75 4.34 3.99 1pb6A1 ALA 176 HB3 0.04 0.04 0.18 -0.04 1.41 1.64 1pb6A1 PRO 177 HA -0.01 0.02 0.40 -0.51 4.44 4.34 1pb6A1 PRO 177 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1pb6A1 PRO 177 HB3 -0.03 0.01 0.07 -0.04 2.02 2.04 1pb6A1 PRO 177 HG2 -0.07 0.07 0.03 -0.04 2.03 2.02 1pb6A1 PRO 177 HG3 -0.03 0.01 0.05 -0.04 2.03 2.03 1pb6A1 PRO 177 HD2 -0.10 0.12 -0.32 -0.04 3.68 3.34 1pb6A1 PRO 177 HD3 -0.03 0.15 0.00 -0.04 3.65 3.73 1pb6A1 GLN 178 H -0.00 0.55 -0.13 -0.55 8.47 8.35 1pb6A1 GLN 178 HA 0.03 0.05 0.62 -0.75 4.36 4.31 1pb6A1 GLN 178 HB2 0.05 -0.03 0.07 -0.04 2.15 2.21 1pb6A1 GLN 178 HB3 0.12 0.16 0.09 -0.04 2.02 2.35 1pb6A1 GLN 178 HG2 0.11 -0.01 -0.15 -0.04 2.40 2.31 1pb6A1 GLN 178 HG3 0.08 -0.02 0.04 -0.04 2.39 2.45 1pb6A1 GLN 178 HE21 0.43 -0.01 -0.02 -0.04 6.97 7.33 1pb6A1 GLN 178 HE22 0.32 0.04 -0.06 -0.04 7.69 7.95 1pb6A1 VAL 179 H 0.05 0.41 -0.12 -0.55 8.24 8.03 1pb6A1 VAL 179 HA 0.12 0.05 0.53 -0.75 4.13 4.08 1pb6A1 VAL 179 HB 0.09 0.10 0.18 -0.04 2.12 2.45 1pb6A1 VAL 179 HG13 0.21 0.01 -0.12 -0.04 0.97 1.02 1pb6A1 VAL 179 HG23 0.12 0.01 -0.11 -0.04 0.95 0.92 1pb6A1 GLU 180 H -0.01 0.63 0.06 -0.55 8.60 8.73 1pb6A1 GLU 180 HA -0.12 -0.15 0.49 -0.75 4.29 3.76 1pb6A1 GLU 180 HB2 -0.05 0.06 0.07 -0.04 2.09 2.13 1pb6A1 GLU 180 HB3 -0.03 0.11 0.06 -0.04 1.99 2.10 1pb6A1 GLU 180 HG2 -0.04 -0.01 -0.15 -0.04 2.34 2.10 1pb6A1 GLU 180 HG3 -0.07 -0.09 -0.23 -0.04 2.34 1.90 1pb6A1 ALA 181 H 0.00 0.29 -0.37 -0.55 8.40 7.78 1pb6A1 ALA 181 HA -0.00 0.02 0.45 -0.75 4.34 4.06 1pb6A1 ALA 181 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 1pb6A1 VAL 182 H 0.03 0.45 -0.16 -0.55 8.24 8.01 1pb6A1 VAL 182 HA 0.03 0.14 0.79 -0.75 4.13 4.34 1pb6A1 VAL 182 HB 0.04 -0.05 0.11 -0.04 2.12 2.18 1pb6A1 VAL 182 HG13 0.05 0.11 0.05 -0.04 0.97 1.14 1pb6A1 VAL 182 HG23 0.08 0.01 -0.08 -0.04 0.95 0.91 1pb6A1 THR 183 H 0.00 0.34 -0.06 -0.55 8.28 8.01 1pb6A1 THR 183 HA 0.04 0.15 0.76 -0.75 4.39 4.59 1pb6A1 THR 183 HB -0.11 0.23 0.05 -0.04 4.32 4.45 1pb6A1 THR 183 HG23 -0.19 -0.04 -0.14 -0.04 1.22 0.80 1pb6A1 GLY 184 H -0.04 0.78 0.14 -0.55 8.43 8.75 1pb6A1 GLY 184 HA2 -0.04 0.08 0.37 -0.51 4.01 3.92 1pb6A1 GLY 184 HA3 -0.02 0.02 0.48 -0.51 4.01 3.98 1pb6A1 ALA 185 H -0.20 0.14 -0.08 -0.55 8.40 7.71 1pb6A1 ALA 185 HA -0.12 0.11 0.67 -0.75 4.34 4.25 1pb6A1 ALA 185 HB3 -0.38 0.02 -0.08 -0.04 1.41 0.93 1pb6A1 THR 186 H -0.10 0.12 0.21 -0.55 8.28 7.97 1pb6A1 THR 186 HA -0.08 0.30 0.85 -0.75 4.39 4.71 1pb6A1 THR 186 HB 0.04 0.03 0.19 -0.04 4.32 4.54 1pb6A1 THR 186 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 1pb6A1 LEU 187 H 0.17 0.32 0.14 -0.55 8.37 8.45 1pb6A1 LEU 187 HA 0.45 0.08 0.45 -0.75 4.35 4.57 1pb6A1 LEU 187 HB2 0.23 0.07 0.07 -0.04 1.64 1.97 1pb6A1 LEU 187 HB3 0.41 0.03 0.09 -0.04 1.64 2.12 1pb6A1 LEU 187 HG 0.33 0.00 -0.01 -0.04 1.64 1.92 1pb6A1 LEU 187 HD13 0.30 0.07 -0.20 -0.04 0.93 1.06 1pb6A1 LEU 187 HD23 0.09 -0.00 0.00 -0.04 0.89 0.95 1pb6A1 ARG 188 H 0.10 -0.07 -0.56 -0.55 8.46 7.37 1pb6A1 ARG 188 HA 0.02 0.19 0.56 -0.75 4.34 4.35 1pb6A1 ARG 188 HB2 0.03 -0.07 -0.00 -0.04 1.90 1.82 1pb6A1 ARG 188 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 1pb6A1 ARG 188 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1pb6A1 ARG 188 HG3 0.02 0.09 -0.03 -0.04 1.67 1.70 1pb6A1 ARG 188 HD2 0.01 0.07 0.02 -0.04 3.22 3.29 1pb6A1 ARG 188 HD3 0.04 -0.05 0.03 -0.04 3.22 3.20 1pb6A1 ASP 189 H 0.12 0.37 -0.26 -0.55 8.40 8.08 1pb6A1 ASP 189 HA 0.06 0.14 0.75 -0.75 4.63 4.83 1pb6A1 ASP 189 HB2 0.15 0.05 0.31 -0.04 2.71 3.17 1pb6A1 ASP 189 HB3 0.09 0.00 0.16 -0.04 2.70 2.91 1pb6A1 GLU 190 H 0.05 0.34 0.05 -0.55 8.60 8.49 1pb6A1 GLU 190 HA 0.07 0.11 0.24 -0.75 4.29 3.95 1pb6A1 GLU 190 HB2 0.04 -0.03 0.01 -0.04 2.09 2.07 1pb6A1 GLU 190 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 1pb6A1 GLU 190 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1pb6A1 GLU 190 HG3 -0.02 0.07 0.07 -0.04 2.34 2.41 1pb6A1 VAL 191 H 0.09 0.05 -0.40 -0.55 8.24 7.43 1pb6A1 VAL 191 HA 0.06 0.11 0.57 -0.75 4.13 4.13 1pb6A1 VAL 191 HB 0.10 -0.01 0.05 -0.04 2.12 2.22 1pb6A1 VAL 191 HG13 0.05 0.01 -0.06 -0.04 0.97 0.94 1pb6A1 VAL 191 HG23 0.05 0.00 0.01 -0.04 0.95 0.98 1pb6A1 PHE 192 H 0.24 0.22 0.03 -0.55 8.34 8.27 1pb6A1 PHE 192 HA 0.02 0.04 0.48 -0.75 4.62 4.41 1pb6A1 PHE 192 HB2 0.04 -0.01 0.09 -0.04 3.15 3.23 1pb6A1 PHE 192 HB3 0.06 0.19 0.15 -0.04 3.06 3.41 1pb6A1 PHE 192 HD2 0.04 0.05 -0.27 -0.04 7.28 7.05 1pb6A1 PHE 192 HE2 0.05 0.03 -0.14 -0.04 7.38 7.27 1pb6A1 PHE 192 HZ 0.20 0.03 -0.11 -0.04 7.32 7.41 1pb6A1 PHE 193 H 0.30 0.46 -0.18 -0.55 8.34 8.37 1pb6A1 PHE 193 HA -0.07 0.02 0.40 -0.75 4.62 4.21 1pb6A1 PHE 193 HB2 0.06 0.24 0.04 -0.04 3.15 3.44 1pb6A1 PHE 193 HB3 0.01 0.04 -0.02 -0.04 3.06 3.05 1pb6A1 PHE 193 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.15 1pb6A1 PHE 193 HE2 0.02 0.11 -0.09 -0.04 7.38 7.38 1pb6A1 PHE 193 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 1pb6A1 ASN 194 H 0.10 0.31 -0.43 -0.55 8.53 7.96 1pb6A1 ASN 194 HA -0.07 0.04 0.50 -0.75 4.76 4.47 1pb6A1 ASN 194 HB2 0.06 0.20 0.20 -0.04 2.88 3.30 1pb6A1 ASN 194 HB3 -0.01 -0.00 -0.02 -0.04 2.79 2.72 1pb6A1 ASN 194 HD21 0.13 -0.01 -0.00 -0.04 7.03 7.11 1pb6A1 ASN 194 HD22 0.28 -0.03 -0.06 -0.04 7.74 7.89 1pb6A1 GLN 195 H -0.16 0.41 -0.06 -0.55 8.47 8.12 1pb6A1 GLN 195 HA -0.14 0.00 0.42 -0.75 4.36 3.89 1pb6A1 GLN 195 HB2 -0.50 0.09 0.13 -0.04 2.15 1.84 1pb6A1 GLN 195 HB3 -0.18 -0.03 0.05 -0.04 2.02 1.82 1pb6A1 GLN 195 HG2 -0.06 -0.05 0.05 -0.04 2.40 2.30 1pb6A1 GLN 195 HG3 -0.09 0.46 0.30 -0.04 2.39 3.02 1pb6A1 GLN 195 HE21 0.27 0.02 -0.02 -0.04 6.97 7.20 1pb6A1 GLN 195 HE22 -0.20 0.03 0.01 -0.04 7.69 7.49 1pb6A1 THR 196 H -0.63 0.66 -0.17 -0.55 8.28 7.59 1pb6A1 THR 196 HA -0.46 -0.02 0.33 -0.75 4.39 3.48 1pb6A1 THR 196 HB -0.72 0.15 0.14 -0.04 4.32 3.85 1pb6A1 THR 196 HG23 -0.92 -0.01 -0.17 -0.04 1.22 0.08 1pb6A1 VAL 197 H -0.47 0.48 -0.17 -0.55 8.24 7.53 1pb6A1 VAL 197 HA -0.27 0.02 0.43 -0.75 4.13 3.56 1pb6A1 VAL 197 HB -0.21 0.03 0.10 -0.04 2.12 2.01 1pb6A1 VAL 197 HG13 -0.11 -0.02 -0.02 -0.04 0.97 0.78 1pb6A1 VAL 197 HG23 -0.73 0.18 0.11 -0.04 0.95 0.47 1pb6A1 GLU 198 H -0.17 0.60 -0.12 -0.55 8.60 8.36 1pb6A1 GLU 198 HA -0.07 -0.01 0.39 -0.75 4.29 3.84 1pb6A1 GLU 198 HB2 -0.11 0.23 0.25 -0.04 2.09 2.43 1pb6A1 GLU 198 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.82 1pb6A1 GLU 198 HG2 -0.06 0.02 0.06 -0.04 2.34 2.31 1pb6A1 GLU 198 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.23 1pb6A1 ASN 199 H -0.12 0.58 -0.02 -0.55 8.53 8.42 1pb6A1 ASN 199 HA -0.05 -0.01 0.46 -0.75 4.76 4.40 1pb6A1 ASN 199 HB2 -0.10 0.10 0.08 -0.04 2.88 2.92 1pb6A1 ASN 199 HB3 -0.03 -0.03 -0.04 -0.04 2.79 2.64 1pb6A1 ASN 199 HD21 -0.07 -0.09 0.02 -0.04 7.03 6.85 1pb6A1 ASN 199 HD22 -0.13 0.68 0.17 -0.04 7.74 8.42 1pb6A1 VAL 200 H -0.10 0.64 -0.11 -0.55 8.24 8.11 1pb6A1 VAL 200 HA -0.01 0.01 0.48 -0.75 4.13 3.86 1pb6A1 VAL 200 HB -0.08 0.07 0.10 -0.04 2.12 2.18 1pb6A1 VAL 200 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 1pb6A1 VAL 200 HG23 0.04 0.04 0.00 -0.04 0.95 1.00 1pb6A1 GLN 201 H -0.06 0.64 -0.11 -0.55 8.47 8.40 1pb6A1 GLN 201 HA -0.01 -0.02 0.41 -0.75 4.36 3.98 1pb6A1 GLN 201 HB2 -0.04 0.18 0.20 -0.04 2.15 2.44 1pb6A1 GLN 201 HB3 -0.02 -0.10 -0.00 -0.04 2.02 1.87 1pb6A1 GLN 201 HG2 -0.00 -0.03 0.10 -0.04 2.40 2.43 1pb6A1 GLN 201 HG3 -0.05 0.10 0.08 -0.04 2.39 2.49 1pb6A1 GLN 201 HE21 0.01 -0.10 -0.07 -0.04 6.97 6.77 1pb6A1 GLN 201 HE22 0.02 0.54 0.11 -0.04 7.69 8.32 1pb6A1 ARG 202 H -0.04 0.70 -0.06 -0.55 8.46 8.51 1pb6A1 ARG 202 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 1pb6A1 ARG 202 HB2 -0.03 0.19 0.14 -0.04 1.90 2.15 1pb6A1 ARG 202 HB3 -0.02 0.00 0.17 -0.04 1.80 1.90 1pb6A1 ARG 202 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.55 1pb6A1 ARG 202 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1pb6A1 ARG 202 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1pb6A1 ARG 202 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 1pb6A1 ILE 203 H -0.02 0.55 -0.04 -0.55 8.25 8.19 1pb6A1 ILE 203 HA -0.01 0.00 0.21 -0.75 4.18 3.63 1pb6A1 ILE 203 HB -0.01 0.07 0.09 -0.04 1.89 1.99 1pb6A1 ILE 203 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.40 1pb6A1 ILE 203 HG13 -0.02 0.25 0.15 -0.04 1.21 1.56 1pb6A1 ILE 203 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1pb6A1 ILE 203 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 1pb6A1 ILE 204 H -0.01 0.54 -0.20 -0.55 8.25 8.03 1pb6A1 ILE 204 HA -0.01 0.06 0.51 -0.75 4.18 3.99 1pb6A1 ILE 204 HB -0.00 0.05 0.08 -0.04 1.89 1.98 1pb6A1 ILE 204 HG12 -0.02 -0.05 -0.06 -0.04 1.49 1.32 1pb6A1 ILE 204 HG13 -0.01 0.18 0.05 -0.04 1.21 1.39 1pb6A1 ILE 204 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.76 1pb6A1 ILE 204 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.69 1pb6A1 ILE 205 H -0.00 0.79 0.05 -0.55 8.25 8.54 1pb6A1 ILE 205 HA 0.02 0.01 0.52 -0.75 4.18 3.97 1pb6A1 ILE 205 HB -0.00 0.21 0.15 -0.04 1.89 2.20 1pb6A1 ILE 205 HG12 0.01 0.06 0.07 -0.04 1.49 1.59 1pb6A1 ILE 205 HG13 0.01 -0.07 -0.00 -0.04 1.21 1.10 1pb6A1 ILE 205 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.70 1pb6A1 ILE 205 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 1pb6A1 GLU 206 H -0.01 0.88 0.09 -0.55 8.60 9.02 1pb6A1 GLU 206 HA -0.00 0.02 0.54 -0.75 4.29 4.09 1pb6A1 GLU 206 HB2 -0.01 0.19 0.13 -0.04 2.09 2.36 1pb6A1 GLU 206 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1pb6A1 GLU 206 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1pb6A1 GLU 206 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 1pb6A1 GLY 207 H 0.00 0.12 -1.07 -0.55 8.43 6.93 1pb6A1 GLY 207 HA2 -0.00 0.11 0.82 -0.51 4.01 4.43 1pb6A1 GLY 207 HA3 -0.00 0.10 0.28 -0.51 4.01 3.87 1pb6A1 ILE 208 H 0.01 0.26 -0.08 -0.55 8.25 7.89 1pb6A1 ILE 208 HA 0.02 0.19 0.90 -0.75 4.18 4.53 1pb6A1 ILE 208 HB 0.05 -0.11 0.13 -0.04 1.89 1.92 1pb6A1 ILE 208 HG12 0.03 0.49 0.17 -0.04 1.49 2.13 1pb6A1 ILE 208 HG13 0.03 0.10 -0.03 -0.04 1.21 1.27 1pb6A1 ILE 208 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1pb6A1 ILE 208 HD13 0.08 -0.06 -0.07 -0.04 0.88 0.79 1pb6A1 ARG 209 H 0.01 0.19 0.00 -0.55 8.46 8.11 1pb6A1 ARG 209 HA 0.01 0.11 0.70 -0.75 4.34 4.41 1pb6A1 ARG 209 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 1pb6A1 ARG 209 HB3 0.00 0.13 0.15 -0.04 1.80 2.04 1pb6A1 ARG 209 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.58 1pb6A1 ARG 209 HG3 -0.00 0.13 -0.38 -0.04 1.67 1.38 1pb6A1 ARG 209 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1pb6A1 ARG 209 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1pb6A1 PRO 210 HA 0.01 -0.02 0.23 -0.51 4.44 4.15 1pb6A1 PRO 210 HB2 0.01 0.00 -0.09 -0.04 2.28 2.17 1pb6A1 PRO 210 HB3 0.02 0.08 -0.33 -0.04 2.02 1.75 1pb6A1 PRO 210 HG2 0.00 -0.08 0.05 -0.04 2.03 1.97 1pb6A1 PRO 210 HG3 0.01 0.11 -0.05 -0.04 2.03 2.06 1pb6A1 PRO 210 HD2 0.00 -0.04 0.25 -0.04 3.68 3.85 1pb6A1 PRO 210 HD3 0.02 0.24 0.14 -0.04 3.65 4.01 1pb6A1 ARG 211 H 0.01 0.17 0.03 -0.55 8.46 8.12 1pb6A1 ARG 211 HA 0.00 0.10 0.24 -0.75 4.34 3.93 1pb6A1 ARG 211 HB2 -0.00 -0.06 0.02 -0.04 1.90 1.82 1pb6A1 ARG 211 HB3 -0.00 0.17 -0.14 -0.04 1.80 1.78 1pb6A1 ARG 211 HG2 -0.00 0.09 -0.20 -0.04 1.67 1.52 1pb6A1 ARG 211 HG3 0.00 -0.01 -0.11 -0.04 1.67 1.51 1pb6A1 ARG 211 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1pb6A1 ARG 211 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.11