============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 9 1.000 4.337 5.393 6.428 -99.200 -91.000 TRP 16 1.040 0.908 1.863 5.156 -99.200 -91.000 TRP6 16 1.020 0.758 0.925 2.955 -99.200 -91.000 TYR 19 0.840 3.975 -9.341 3.145 -99.200 -91.000 TYR 43 0.840 6.965 -14.623 1.667 -99.200 -91.000 TYR 60 0.840 -13.175 5.513 -1.927 -99.200 -91.000 TYR 64 0.840 2.422 4.833 -3.659 -99.200 -91.000 TYR 85 0.840 -13.139 -12.684 -0.281 -99.200 -91.000 PHE 106 1.000 -8.998 4.235 -5.888 -99.200 -91.000 TYR 112 0.840 -11.634 -1.964 -0.484 -99.200 -91.000 PHE 127 1.000 2.010 -0.567 -1.346 -99.200 -91.000 PHE 132 1.000 6.680 -7.602 -8.844 -99.200 -91.000 TRP 137 1.040 13.300 -4.125 -3.757 -99.200 -91.000 TRP6 137 1.020 13.260 -6.402 -4.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ulpA17 ALA 1 HA 0.03 -0.04 0.10 -0.75 4.34 3.68 1ulpA17 ALA 1 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1ulpA17 SER 2 H 0.05 0.07 -0.05 -0.55 8.46 7.99 1ulpA17 SER 2 HA 0.02 0.26 0.56 -0.75 4.49 4.58 1ulpA17 SER 2 HB2 0.05 0.18 0.20 -0.04 3.95 4.34 1ulpA17 SER 2 HB3 0.05 -0.23 -0.13 -0.04 3.93 3.58 1ulpA17 PRO 3 HA 0.05 0.05 0.45 -0.51 4.44 4.48 1ulpA17 PRO 3 HB2 0.04 -0.03 0.19 -0.04 2.28 2.44 1ulpA17 PRO 3 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1ulpA17 PRO 3 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1ulpA17 PRO 3 HG3 0.02 0.05 0.02 -0.04 2.03 2.07 1ulpA17 PRO 3 HD2 0.01 0.18 0.08 -0.04 3.68 3.92 1ulpA17 PRO 3 HD3 0.03 0.16 -0.68 -0.04 3.65 3.11 1ulpA17 ILE 4 H 0.08 0.49 0.25 -0.55 8.25 8.52 1ulpA17 ILE 4 HA 0.10 0.12 0.76 -0.75 4.18 4.40 1ulpA17 ILE 4 HB 0.15 -0.12 0.11 -0.04 1.89 1.99 1ulpA17 ILE 4 HG12 0.11 0.13 0.08 -0.04 1.49 1.77 1ulpA17 ILE 4 HG13 0.17 0.22 -0.22 -0.04 1.21 1.34 1ulpA17 ILE 4 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.62 1ulpA17 ILE 4 HD13 0.26 -0.06 -0.18 -0.04 0.88 0.86 1ulpA17 GLY 5 H 0.09 0.04 -0.32 -0.55 8.43 7.69 1ulpA17 GLY 5 HA2 0.05 -0.00 0.30 -0.51 4.01 3.85 1ulpA17 GLY 5 HA3 0.07 0.07 0.59 -0.51 4.01 4.23 1ulpA17 GLU 6 H -0.05 -0.02 0.07 -0.55 8.60 8.06 1ulpA17 GLU 6 HA 0.02 0.30 0.14 -0.75 4.29 3.99 1ulpA17 GLU 6 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 1ulpA17 GLU 6 HB3 0.04 0.27 0.22 -0.04 1.99 2.48 1ulpA17 GLU 6 HG2 0.02 -0.16 -0.59 -0.04 2.34 1.57 1ulpA17 GLU 6 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1ulpA17 GLY 7 H -0.14 0.05 -0.04 -0.55 8.43 7.74 1ulpA17 GLY 7 HA2 -0.06 0.09 0.33 -0.51 4.01 3.85 1ulpA17 GLY 7 HA3 -0.07 0.11 0.48 -0.51 4.01 4.01 1ulpA17 THR 8 H -0.21 0.17 0.04 -0.55 8.28 7.73 1ulpA17 THR 8 HA -0.34 -0.06 0.47 -0.75 4.39 3.70 1ulpA17 THR 8 HB -0.06 0.07 0.24 -0.04 4.32 4.53 1ulpA17 THR 8 HG23 -0.07 0.08 -0.25 -0.04 1.22 0.94 1ulpA17 PHE 9 H -0.00 0.41 0.02 -0.55 8.34 8.21 1ulpA17 PHE 9 HA 0.00 0.27 0.67 -0.75 4.62 4.81 1ulpA17 PHE 9 HB2 -0.04 0.04 -0.17 -0.04 3.15 2.94 1ulpA17 PHE 9 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.91 1ulpA17 PHE 9 HD2 -0.05 0.16 -0.18 -0.04 7.28 7.17 1ulpA17 PHE 9 HE2 -0.13 -0.03 -0.14 -0.04 7.38 7.04 1ulpA17 PHE 9 HZ -0.94 0.04 -0.02 -0.04 7.32 6.36 1ulpA17 ASP 10 H 0.03 0.15 -0.19 -0.55 8.40 7.84 1ulpA17 ASP 10 HA 0.06 0.08 0.55 -0.75 4.63 4.56 1ulpA17 ASP 10 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1ulpA17 ASP 10 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 1ulpA17 ASP 11 H 0.10 0.30 -0.86 -0.55 8.40 7.39 1ulpA17 ASP 11 HA 0.05 -0.03 0.27 -0.75 4.63 4.16 1ulpA17 ASP 11 HB2 0.04 -0.02 0.11 -0.04 2.71 2.81 1ulpA17 ASP 11 HB3 0.03 0.20 0.39 -0.04 2.70 3.28 1ulpA17 GLY 12 H 0.06 0.05 0.00 -0.55 8.43 8.00 1ulpA17 GLY 12 HA2 0.05 0.04 0.37 -0.51 4.01 3.97 1ulpA17 GLY 12 HA3 0.07 0.11 0.36 -0.51 4.01 4.04 1ulpA17 PRO 13 HA 0.34 0.11 0.38 -0.51 4.44 4.76 1ulpA17 PRO 13 HB2 -0.09 0.04 0.13 -0.04 2.28 2.32 1ulpA17 PRO 13 HB3 -0.34 -0.01 -0.00 -0.04 2.02 1.63 1ulpA17 PRO 13 HG2 0.00 0.11 -0.18 -0.04 2.03 1.93 1ulpA17 PRO 13 HG3 -0.06 0.01 -0.10 -0.04 2.03 1.84 1ulpA17 PRO 13 HD2 0.03 0.18 0.02 -0.04 3.68 3.87 1ulpA17 PRO 13 HD3 0.02 0.00 0.09 -0.04 3.65 3.72 1ulpA17 GLU 14 H 0.17 0.41 -0.77 -0.55 8.60 7.86 1ulpA17 GLU 14 HA 0.11 0.05 0.30 -0.75 4.29 3.99 1ulpA17 GLU 14 HB2 0.39 -0.02 -0.55 -0.04 2.09 1.87 1ulpA17 GLU 14 HB3 0.15 0.04 0.16 -0.04 1.99 2.30 1ulpA17 GLU 14 HG2 0.17 0.02 -0.07 -0.04 2.34 2.42 1ulpA17 GLU 14 HG3 0.17 -0.11 -0.42 -0.04 2.34 1.94 1ulpA17 GLY 15 H 0.12 0.02 0.39 -0.55 8.43 8.42 1ulpA17 GLY 15 HA2 0.00 0.14 0.73 -0.51 4.01 4.37 1ulpA17 GLY 15 HA3 -0.06 0.04 0.34 -0.51 4.01 3.81 1ulpA17 TRP 16 H 0.22 0.29 0.26 -0.55 7.97 8.18 1ulpA17 TRP 16 HA -0.11 -0.01 0.29 -0.75 4.62 4.04 1ulpA17 TRP 16 HB2 -0.26 0.09 0.23 -0.04 3.23 3.24 1ulpA17 TRP 16 HB3 -0.30 -0.04 0.07 -0.04 3.23 2.92 1ulpA17 TRP 16 HD1 0.23 0.05 0.04 -0.04 7.22 7.49 1ulpA17 TRP 16 HE1 0.14 0.12 0.03 -0.04 10.20 10.45 1ulpA17 TRP 16 HE3 -0.38 0.05 -0.19 -0.04 7.59 7.03 1ulpA17 TRP 16 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.32 1ulpA17 TRP 16 HZ3 -1.65 0.02 -0.16 -0.04 7.13 5.29 1ulpA17 TRP 16 HH2 -0.57 -0.01 -0.11 -0.04 7.19 6.46 1ulpA17 VAL 17 H -0.02 0.53 0.57 -0.55 8.24 8.76 1ulpA17 VAL 17 HA 0.05 0.03 0.68 -0.75 4.13 4.14 1ulpA17 VAL 17 HB 0.04 -0.05 0.17 -0.04 2.12 2.23 1ulpA17 VAL 17 HG13 -0.03 0.03 0.21 -0.04 0.97 1.13 1ulpA17 VAL 17 HG23 0.06 -0.03 0.08 -0.04 0.95 1.02 1ulpA17 ALA 18 H 0.08 0.14 0.32 -0.55 8.40 8.39 1ulpA17 ALA 18 HA 0.10 0.21 1.18 -0.75 4.34 5.08 1ulpA17 ALA 18 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1ulpA17 TYR 19 H -0.56 0.64 0.43 -0.55 8.29 8.25 1ulpA17 TYR 19 HA 0.04 0.14 0.75 -0.75 4.56 4.73 1ulpA17 TYR 19 HB2 0.15 0.01 0.04 -0.04 3.06 3.22 1ulpA17 TYR 19 HB3 0.05 0.07 -0.14 -0.04 2.98 2.93 1ulpA17 TYR 19 HD2 0.24 -0.01 -0.32 -0.04 7.15 7.02 1ulpA17 TYR 19 HE2 0.09 -0.03 -0.33 -0.04 6.85 6.54 1ulpA17 GLY 20 H 0.24 0.20 0.04 -0.55 8.43 8.37 1ulpA17 GLY 20 HA2 0.32 0.07 0.31 -0.51 4.01 4.20 1ulpA17 GLY 20 HA3 -0.01 0.12 0.67 -0.51 4.01 4.28 1ulpA17 THR 21 H -0.01 0.18 0.12 -0.55 8.28 8.02 1ulpA17 THR 21 HA 0.04 0.16 0.64 -0.75 4.39 4.48 1ulpA17 THR 21 HB 0.03 0.02 0.15 -0.04 4.32 4.47 1ulpA17 THR 21 HG23 0.10 0.04 -0.40 -0.04 1.22 0.92 1ulpA17 ASP 22 H -0.02 0.08 0.13 -0.55 8.40 8.04 1ulpA17 ASP 22 HA -0.02 0.19 0.83 -0.75 4.63 4.88 1ulpA17 ASP 22 HB2 -0.07 -0.09 -0.14 -0.04 2.71 2.37 1ulpA17 ASP 22 HB3 -0.05 0.06 0.04 -0.04 2.70 2.70 1ulpA17 GLY 23 H -0.02 0.05 0.11 -0.55 8.43 8.02 1ulpA17 GLY 23 HA2 -0.01 0.03 0.34 -0.51 4.01 3.85 1ulpA17 GLY 23 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 1ulpA17 PRO 24 HA 0.00 0.10 0.52 -0.51 4.44 4.55 1ulpA17 PRO 24 HB2 -0.00 0.08 0.10 -0.04 2.28 2.41 1ulpA17 PRO 24 HB3 0.00 0.02 0.18 -0.04 2.02 2.18 1ulpA17 PRO 24 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1ulpA17 PRO 24 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 1ulpA17 PRO 24 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1ulpA17 PRO 24 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 1ulpA17 LEU 25 H -0.01 0.04 0.20 -0.55 8.37 8.06 1ulpA17 LEU 25 HA -0.06 0.11 0.30 -0.75 4.35 3.94 1ulpA17 LEU 25 HB2 -0.10 0.01 -0.10 -0.04 1.64 1.41 1ulpA17 LEU 25 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.61 1ulpA17 LEU 25 HG -0.03 -0.04 -0.08 -0.04 1.64 1.45 1ulpA17 LEU 25 HD13 -0.05 0.05 -0.08 -0.04 0.93 0.82 1ulpA17 LEU 25 HD23 0.01 -0.01 0.21 -0.04 0.89 1.06 1ulpA17 ASP 26 H -0.07 0.31 0.19 -0.55 8.40 8.28 1ulpA17 ASP 26 HA -0.03 0.13 0.96 -0.75 4.63 4.94 1ulpA17 ASP 26 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.80 1ulpA17 ASP 26 HB3 -0.02 -0.04 0.03 -0.04 2.70 2.63 1ulpA17 THR 27 H -0.02 0.04 0.21 -0.55 8.28 7.96 1ulpA17 THR 27 HA -0.02 0.56 0.99 -0.75 4.39 5.17 1ulpA17 THR 27 HB 0.04 0.02 -0.01 -0.04 4.32 4.33 1ulpA17 THR 27 HG23 -0.09 -0.00 -0.22 -0.04 1.22 0.87 1ulpA17 SER 28 H 0.00 -0.04 0.16 -0.55 8.46 8.04 1ulpA17 SER 28 HA 0.02 0.01 0.37 -0.75 4.49 4.14 1ulpA17 SER 28 HB2 0.00 0.03 0.23 -0.04 3.95 4.17 1ulpA17 SER 28 HB3 0.01 0.06 0.14 -0.04 3.93 4.09 1ulpA17 THR 29 H 0.03 0.17 0.47 -0.55 8.28 8.40 1ulpA17 THR 29 HA 0.01 0.01 0.38 -0.75 4.39 4.05 1ulpA17 THR 29 HB 0.01 0.20 0.29 -0.04 4.32 4.78 1ulpA17 THR 29 HG23 0.01 -0.06 -0.54 -0.04 1.22 0.59 1ulpA17 GLY 30 H 0.04 0.52 0.33 -0.55 8.43 8.78 1ulpA17 GLY 30 HA2 0.05 -0.09 0.24 -0.51 4.01 3.69 1ulpA17 GLY 30 HA3 0.03 0.24 0.89 -0.51 4.01 4.65 1ulpA17 ALA 31 H 0.05 0.15 0.16 -0.55 8.40 8.22 1ulpA17 ALA 31 HA 0.20 0.18 0.77 -0.75 4.34 4.74 1ulpA17 ALA 31 HB3 0.05 0.00 -0.15 -0.04 1.41 1.27 1ulpA17 LEU 32 H 0.06 0.33 0.16 -0.55 8.37 8.37 1ulpA17 LEU 32 HA -0.17 0.47 0.94 -0.75 4.35 4.83 1ulpA17 LEU 32 HB2 -0.96 -0.01 -0.00 -0.04 1.64 0.62 1ulpA17 LEU 32 HB3 -0.76 -0.12 0.21 -0.04 1.64 0.93 1ulpA17 LEU 32 HG -0.25 0.01 -0.26 -0.04 1.64 1.09 1ulpA17 LEU 32 HD13 -0.40 0.04 -0.05 -0.04 0.93 0.49 1ulpA17 LEU 32 HD23 -0.42 -0.04 0.03 -0.04 0.89 0.42 1ulpA17 CYS 33 H -0.07 0.57 0.23 -0.55 8.50 8.68 1ulpA17 CYS 33 HA -0.05 0.31 0.43 -0.75 4.58 4.51 1ulpA17 CYS 33 HB2 -0.03 0.06 0.08 -0.04 2.97 3.04 1ulpA17 CYS 33 HB3 -0.04 0.00 -0.09 -0.04 2.97 2.80 1ulpA17 VAL 34 H -0.08 0.28 0.30 -0.55 8.24 8.19 1ulpA17 VAL 34 HA -0.09 0.09 0.61 -0.75 4.13 4.00 1ulpA17 VAL 34 HB -0.13 0.07 0.04 -0.04 2.12 2.06 1ulpA17 VAL 34 HG13 -0.09 0.04 -0.04 -0.04 0.97 0.85 1ulpA17 VAL 34 HG23 -0.09 0.00 0.06 -0.04 0.95 0.89 1ulpA17 ALA 35 H -0.10 0.21 0.04 -0.55 8.40 8.00 1ulpA17 ALA 35 HA -0.16 0.12 0.65 -0.75 4.34 4.20 1ulpA17 ALA 35 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.27 1ulpA17 VAL 36 H -0.36 0.53 0.31 -0.55 8.24 8.17 1ulpA17 VAL 36 HA -0.48 0.12 0.92 -0.75 4.13 3.94 1ulpA17 VAL 36 HB -1.70 0.06 -0.11 -0.04 2.12 0.34 1ulpA17 VAL 36 HG13 -2.38 -0.01 -0.05 -0.04 0.97 -1.51 1ulpA17 VAL 36 HG23 -0.52 0.02 -0.41 -0.04 0.95 -0.00 1ulpA17 PRO 37 HA -0.10 0.10 0.36 -0.51 4.44 4.29 1ulpA17 PRO 37 HB2 -0.03 0.07 0.07 -0.04 2.28 2.35 1ulpA17 PRO 37 HB3 -0.05 0.08 0.06 -0.04 2.02 2.06 1ulpA17 PRO 37 HG2 -0.10 -0.04 -0.08 -0.04 2.03 1.77 1ulpA17 PRO 37 HG3 -0.05 0.09 -0.08 -0.04 2.03 1.95 1ulpA17 PRO 37 HD2 -0.31 0.11 0.20 -0.04 3.68 3.64 1ulpA17 PRO 37 HD3 -0.17 0.08 0.04 -0.04 3.65 3.56 1ulpA17 ALA 38 H 0.02 0.13 0.12 -0.55 8.40 8.13 1ulpA17 ALA 38 HA 0.21 -0.02 -0.09 -0.75 4.34 3.69 1ulpA17 ALA 38 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1ulpA17 GLY 39 H 0.45 0.46 -0.23 -0.55 8.43 8.57 1ulpA17 GLY 39 HA2 0.31 0.18 0.25 -0.51 4.01 4.24 1ulpA17 GLY 39 HA3 0.16 -0.01 0.34 -0.51 4.01 3.99 1ulpA17 SER 40 H 0.34 0.36 -1.02 -0.55 8.46 7.59 1ulpA17 SER 40 HA -0.07 -0.05 0.11 -0.75 4.49 3.73 1ulpA17 SER 40 HB2 -0.10 0.05 0.05 -0.04 3.95 3.91 1ulpA17 SER 40 HB3 0.45 -0.07 -0.19 -0.04 3.93 4.07 1ulpA17 ALA 41 H 0.05 0.28 -0.28 -0.55 8.40 7.91 1ulpA17 ALA 41 HA 0.01 0.14 0.69 -0.75 4.34 4.43 1ulpA17 ALA 41 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1ulpA17 GLN 42 H -0.02 0.41 0.18 -0.55 8.47 8.49 1ulpA17 GLN 42 HA 0.06 0.10 0.34 -0.75 4.36 4.11 1ulpA17 GLN 42 HB2 0.21 -0.07 0.15 -0.04 2.15 2.41 1ulpA17 GLN 42 HB3 0.06 0.31 -0.24 -0.04 2.02 2.11 1ulpA17 GLN 42 HG2 -0.12 0.00 -0.37 -0.04 2.40 1.86 1ulpA17 GLN 42 HG3 -0.05 0.04 -0.17 -0.04 2.39 2.17 1ulpA17 GLN 42 HE21 -0.17 0.04 -0.25 -0.04 6.97 6.55 1ulpA17 GLN 42 HE22 -0.08 -0.04 -0.13 -0.04 7.69 7.40 1ulpA17 TYR 43 H 0.40 0.17 0.10 -0.55 8.29 8.41 1ulpA17 TYR 43 HA 0.02 0.06 0.39 -0.75 4.56 4.28 1ulpA17 TYR 43 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 1ulpA17 TYR 43 HB3 0.02 -0.04 0.14 -0.04 2.98 3.06 1ulpA17 TYR 43 HD2 0.05 -0.08 -0.03 -0.04 7.15 7.04 1ulpA17 TYR 43 HE2 0.17 0.05 -0.03 -0.04 6.85 6.99 1ulpA17 GLY 44 H -0.47 -0.15 -0.80 -0.55 8.43 6.48 1ulpA17 GLY 44 HA2 -0.21 -0.07 0.35 -0.51 4.01 3.56 1ulpA17 GLY 44 HA3 -0.22 0.23 0.79 -0.51 4.01 4.30 1ulpA17 VAL 45 H -0.16 0.17 -0.05 -0.55 8.24 7.65 1ulpA17 VAL 45 HA -0.31 0.17 0.60 -0.75 4.13 3.83 1ulpA17 VAL 45 HB -0.14 0.15 0.05 -0.04 2.12 2.14 1ulpA17 VAL 45 HG13 -0.29 -0.00 0.27 -0.04 0.97 0.90 1ulpA17 VAL 45 HG23 -0.23 -0.07 0.06 -0.04 0.95 0.66 1ulpA17 GLY 46 H -0.70 0.49 0.35 -0.55 8.43 8.03 1ulpA17 GLY 46 HA2 -0.09 -0.03 0.51 -0.51 4.01 3.89 1ulpA17 GLY 46 HA3 -0.13 0.08 0.57 -0.51 4.01 4.02 1ulpA17 VAL 47 H 0.21 0.38 0.32 -0.55 8.24 8.61 1ulpA17 VAL 47 HA 0.23 0.14 0.98 -0.75 4.13 4.73 1ulpA17 VAL 47 HB 0.16 -0.10 0.08 -0.04 2.12 2.22 1ulpA17 VAL 47 HG13 0.21 -0.02 -0.26 -0.04 0.97 0.85 1ulpA17 VAL 47 HG23 -0.05 -0.05 -0.25 -0.04 0.95 0.56 1ulpA17 VAL 48 H 0.28 0.40 0.22 -0.55 8.24 8.58 1ulpA17 VAL 48 HA -0.02 0.33 1.09 -0.75 4.13 4.78 1ulpA17 VAL 48 HB -0.07 -0.01 0.00 -0.04 2.12 2.00 1ulpA17 VAL 48 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 1ulpA17 VAL 48 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 1ulpA17 LEU 49 H -0.38 0.29 0.18 -0.55 8.37 7.91 1ulpA17 LEU 49 HA -0.37 0.30 0.86 -0.75 4.35 4.38 1ulpA17 LEU 49 HB2 -1.59 -0.03 -0.14 -0.04 1.64 -0.16 1ulpA17 LEU 49 HB3 -1.45 -0.07 0.13 -0.04 1.64 0.20 1ulpA17 LEU 49 HG -0.54 0.07 -0.33 -0.04 1.64 0.79 1ulpA17 LEU 49 HD13 -0.41 0.04 -0.20 -0.04 0.93 0.33 1ulpA17 LEU 49 HD23 -1.24 -0.00 -0.03 -0.04 0.89 -0.42 1ulpA17 ASN 50 H -0.19 0.20 0.04 -0.55 8.53 8.04 1ulpA17 ASN 50 HA -0.17 -0.03 0.46 -0.75 4.76 4.27 1ulpA17 ASN 50 HB2 -0.09 0.03 0.00 -0.04 2.88 2.78 1ulpA17 ASN 50 HB3 -0.11 -0.05 0.06 -0.04 2.79 2.65 1ulpA17 ASN 50 HD21 -0.09 -0.03 0.08 -0.04 7.03 6.95 1ulpA17 ASN 50 HD22 -0.07 0.03 0.07 -0.04 7.74 7.74 1ulpA17 GLY 51 H -0.11 0.25 0.18 -0.55 8.43 8.19 1ulpA17 GLY 51 HA2 -0.04 0.13 0.38 -0.51 4.01 3.97 1ulpA17 GLY 51 HA3 -0.07 0.16 0.81 -0.51 4.01 4.41 1ulpA17 VAL 52 H -0.01 0.23 0.18 -0.55 8.24 8.08 1ulpA17 VAL 52 HA 0.04 0.16 0.78 -0.75 4.13 4.36 1ulpA17 VAL 52 HB 0.07 -0.04 -0.19 -0.04 2.12 1.92 1ulpA17 VAL 52 HG13 0.17 -0.02 -0.07 -0.04 0.97 1.00 1ulpA17 VAL 52 HG23 -0.08 -0.02 -0.37 -0.04 0.95 0.44 1ulpA17 ALA 53 H 0.07 0.14 0.01 -0.55 8.40 8.07 1ulpA17 ALA 53 HA 0.06 0.37 1.01 -0.75 4.34 5.03 1ulpA17 ALA 53 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 1ulpA17 ILE 54 H 0.00 0.28 0.21 -0.55 8.25 8.19 1ulpA17 ILE 54 HA -0.12 0.26 0.90 -0.75 4.18 4.46 1ulpA17 ILE 54 HB -0.98 -0.21 -0.06 -0.04 1.89 0.60 1ulpA17 ILE 54 HG12 -0.03 -0.12 -0.25 -0.04 1.49 1.05 1ulpA17 ILE 54 HG13 -0.39 -0.00 -0.15 -0.04 1.21 0.63 1ulpA17 ILE 54 HG23 -0.64 0.05 -0.14 -0.04 0.93 0.15 1ulpA17 ILE 54 HD13 -1.35 0.11 -0.18 -0.04 0.88 -0.58 1ulpA17 GLU 55 H 0.08 0.26 0.16 -0.55 8.60 8.55 1ulpA17 GLU 55 HA -0.04 0.01 0.84 -0.75 4.29 4.35 1ulpA17 GLU 55 HB2 0.02 0.06 -0.22 -0.04 2.09 1.91 1ulpA17 GLU 55 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.96 1ulpA17 GLU 55 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.20 1ulpA17 GLU 55 HG3 0.01 0.02 -0.35 -0.04 2.34 1.98 1ulpA17 GLU 56 H -0.02 -0.00 0.11 -0.55 8.60 8.14 1ulpA17 GLU 56 HA -0.00 -0.02 0.26 -0.75 4.29 3.78 1ulpA17 GLU 56 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1ulpA17 GLU 56 HB3 0.00 -0.06 -0.14 -0.04 1.99 1.76 1ulpA17 GLU 56 HG2 0.02 0.38 -0.37 -0.04 2.34 2.33 1ulpA17 GLU 56 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 1ulpA17 GLY 57 H 0.01 0.03 0.12 -0.55 8.43 8.04 1ulpA17 GLY 57 HA2 0.05 0.27 0.51 -0.51 4.01 4.34 1ulpA17 GLY 57 HA3 0.03 -0.09 0.35 -0.51 4.01 3.79 1ulpA17 THR 58 H 0.12 0.62 0.22 -0.55 8.28 8.68 1ulpA17 THR 58 HA -0.06 0.13 0.90 -0.75 4.39 4.60 1ulpA17 THR 58 HB 0.24 0.10 0.16 -0.04 4.32 4.77 1ulpA17 THR 58 HG23 -0.60 0.02 0.10 -0.04 1.22 0.70 1ulpA17 THR 59 H -0.32 0.16 0.23 -0.55 8.28 7.81 1ulpA17 THR 59 HA -0.25 0.16 0.72 -0.75 4.39 4.27 1ulpA17 THR 59 HB -0.29 -0.05 0.16 -0.04 4.32 4.10 1ulpA17 THR 59 HG23 -0.15 -0.03 -0.06 -0.04 1.22 0.94 1ulpA17 TYR 60 H -0.48 0.31 0.30 -0.55 8.29 7.86 1ulpA17 TYR 60 HA -0.21 0.42 0.88 -0.75 4.56 4.90 1ulpA17 TYR 60 HB2 -1.67 -0.03 0.09 -0.04 3.06 1.41 1ulpA17 TYR 60 HB3 -0.22 -0.04 0.04 -0.04 2.98 2.72 1ulpA17 TYR 60 HD2 -0.15 -0.08 -0.03 -0.04 7.15 6.84 1ulpA17 TYR 60 HE2 -0.05 0.04 0.02 -0.04 6.85 6.83 1ulpA17 THR 61 H 0.01 0.17 0.14 -0.55 8.28 8.05 1ulpA17 THR 61 HA 0.09 0.24 0.87 -0.75 4.39 4.84 1ulpA17 THR 61 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 1ulpA17 THR 61 HG23 0.07 0.02 -0.17 -0.04 1.22 1.10 1ulpA17 LEU 62 H 0.34 0.49 0.37 -0.55 8.37 9.03 1ulpA17 LEU 62 HA 0.32 0.14 0.73 -0.75 4.35 4.79 1ulpA17 LEU 62 HB2 0.43 -0.02 0.02 -0.04 1.64 2.03 1ulpA17 LEU 62 HB3 0.31 -0.02 0.18 -0.04 1.64 2.07 1ulpA17 LEU 62 HG 0.39 0.04 -0.46 -0.04 1.64 1.57 1ulpA17 LEU 62 HD13 0.30 0.00 -0.08 -0.04 0.93 1.11 1ulpA17 LEU 62 HD23 0.21 -0.02 -0.14 -0.04 0.89 0.89 1ulpA17 ARG 63 H 0.23 0.37 0.35 -0.55 8.46 8.86 1ulpA17 ARG 63 HA 0.09 0.49 1.12 -0.75 4.34 5.28 1ulpA17 ARG 63 HB2 0.08 -0.06 -0.05 -0.04 1.90 1.83 1ulpA17 ARG 63 HB3 0.11 0.00 0.23 -0.04 1.80 2.11 1ulpA17 ARG 63 HG2 0.04 0.08 -0.10 -0.04 1.67 1.64 1ulpA17 ARG 63 HG3 0.02 0.01 0.07 -0.04 1.67 1.72 1ulpA17 ARG 63 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1ulpA17 ARG 63 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 1ulpA17 TYR 64 H -0.08 0.38 0.32 -0.55 8.29 8.36 1ulpA17 TYR 64 HA 0.00 0.09 0.18 -0.75 4.56 4.08 1ulpA17 TYR 64 HB2 0.03 -0.11 -0.07 -0.04 3.06 2.87 1ulpA17 TYR 64 HB3 0.15 0.08 -0.61 -0.04 2.98 2.57 1ulpA17 TYR 64 HD2 0.10 -0.04 -0.42 -0.04 7.15 6.74 1ulpA17 TYR 64 HE2 0.05 0.00 -0.13 -0.04 6.85 6.73 1ulpA17 THR 65 H 0.08 -0.03 -0.15 -0.55 8.28 7.63 1ulpA17 THR 65 HA -0.17 0.42 0.87 -0.75 4.39 4.76 1ulpA17 THR 65 HB -0.02 0.06 -0.01 -0.04 4.32 4.32 1ulpA17 THR 65 HG23 -0.02 0.00 -0.29 -0.04 1.22 0.87 1ulpA17 ALA 66 H 0.11 0.43 0.05 -0.55 8.40 8.45 1ulpA17 ALA 66 HA 0.13 0.15 0.54 -0.75 4.34 4.41 1ulpA17 ALA 66 HB3 0.33 0.00 -0.09 -0.04 1.41 1.61 1ulpA17 THR 67 H 0.08 0.10 -0.03 -0.55 8.28 7.87 1ulpA17 THR 67 HA 0.05 0.10 0.75 -0.75 4.39 4.53 1ulpA17 THR 67 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1ulpA17 THR 67 HG23 0.03 -0.01 -0.43 -0.04 1.22 0.76 1ulpA17 ALA 68 H 0.07 0.08 0.19 -0.55 8.40 8.20 1ulpA17 ALA 68 HA 0.15 0.10 0.84 -0.75 4.34 4.68 1ulpA17 ALA 68 HB3 0.23 -0.08 0.23 -0.04 1.41 1.75 1ulpA17 SER 69 H 0.12 0.09 0.18 -0.55 8.46 8.30 1ulpA17 SER 69 HA 0.05 0.09 0.30 -0.75 4.49 4.18 1ulpA17 SER 69 HB2 0.06 0.02 0.09 -0.04 3.95 4.09 1ulpA17 SER 69 HB3 0.09 -0.04 0.15 -0.04 3.93 4.09 1ulpA17 THR 70 H 0.15 -0.13 -0.74 -0.55 8.28 7.01 1ulpA17 THR 70 HA 0.01 0.15 0.75 -0.75 4.39 4.55 1ulpA17 THR 70 HB 0.15 0.03 -0.15 -0.04 4.32 4.31 1ulpA17 THR 70 HG23 -0.29 -0.01 -0.36 -0.04 1.22 0.51 1ulpA17 ASP 71 H -0.08 0.09 0.03 -0.55 8.40 7.90 1ulpA17 ASP 71 HA -0.07 0.31 0.41 -0.75 4.63 4.53 1ulpA17 ASP 71 HB2 -0.06 -0.08 0.21 -0.04 2.71 2.73 1ulpA17 ASP 71 HB3 -0.08 -0.02 0.27 -0.04 2.70 2.83 1ulpA17 VAL 72 H -0.18 0.46 -0.04 -0.55 8.24 7.94 1ulpA17 VAL 72 HA -0.37 0.11 0.61 -0.75 4.13 3.72 1ulpA17 VAL 72 HB -1.04 -0.05 -0.17 -0.04 2.12 0.81 1ulpA17 VAL 72 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1ulpA17 VAL 72 HG23 -0.97 -0.01 -0.23 -0.04 0.95 -0.30 1ulpA17 THR 73 H -0.17 0.22 -0.10 -0.55 8.28 7.68 1ulpA17 THR 73 HA -0.16 0.20 0.67 -0.75 4.39 4.35 1ulpA17 THR 73 HB -0.07 0.03 0.14 -0.04 4.32 4.38 1ulpA17 THR 73 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 1ulpA17 VAL 74 H -0.32 0.18 -0.26 -0.55 8.24 7.28 1ulpA17 VAL 74 HA -2.89 0.21 0.52 -0.75 4.13 1.21 1ulpA17 VAL 74 HB -0.73 0.30 0.08 -0.04 2.12 1.72 1ulpA17 VAL 74 HG13 -0.01 -0.05 -0.27 -0.04 0.97 0.60 1ulpA17 VAL 74 HG23 -0.25 -0.00 -0.33 -0.04 0.95 0.33 1ulpA17 ARG 75 H -0.57 0.36 0.12 -0.55 8.46 7.82 1ulpA17 ARG 75 HA -0.22 0.23 1.08 -0.75 4.34 4.67 1ulpA17 ARG 75 HB2 0.03 0.02 0.17 -0.04 1.90 2.07 1ulpA17 ARG 75 HB3 -0.03 -0.02 0.03 -0.04 1.80 1.75 1ulpA17 ARG 75 HG2 -0.09 0.15 -0.14 -0.04 1.67 1.55 1ulpA17 ARG 75 HG3 0.21 0.01 -0.11 -0.04 1.67 1.74 1ulpA17 ARG 75 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.15 1ulpA17 ARG 75 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1ulpA17 ALA 76 H -0.23 0.46 0.28 -0.55 8.40 8.37 1ulpA17 ALA 76 HA -0.36 0.33 1.11 -0.75 4.34 4.67 1ulpA17 ALA 76 HB3 -0.79 -0.03 -0.06 -0.04 1.41 0.48 1ulpA17 LEU 77 H -0.08 0.41 0.30 -0.55 8.37 8.45 1ulpA17 LEU 77 HA -0.09 -0.03 0.27 -0.75 4.35 3.75 1ulpA17 LEU 77 HB2 -0.04 0.08 0.24 -0.04 1.64 1.87 1ulpA17 LEU 77 HB3 -0.06 0.19 -0.01 -0.04 1.64 1.71 1ulpA17 LEU 77 HG -0.04 -0.02 -0.41 -0.04 1.64 1.13 1ulpA17 LEU 77 HD13 -0.00 -0.04 -0.28 -0.04 0.93 0.58 1ulpA17 LEU 77 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 1ulpA17 VAL 78 H -0.04 0.26 0.31 -0.55 8.24 8.22 1ulpA17 VAL 78 HA -0.06 0.17 0.86 -0.75 4.13 4.35 1ulpA17 VAL 78 HB 0.03 -0.14 0.01 -0.04 2.12 1.97 1ulpA17 VAL 78 HG13 0.03 0.06 0.09 -0.04 0.97 1.11 1ulpA17 VAL 78 HG23 -0.00 -0.00 -0.33 -0.04 0.95 0.57 1ulpA17 GLY 79 H -0.41 0.45 0.25 -0.55 8.43 8.17 1ulpA17 GLY 79 HA2 0.15 0.21 0.42 -0.51 4.01 4.28 1ulpA17 GLY 79 HA3 -0.05 0.01 0.23 -0.51 4.01 3.68 1ulpA17 GLN 80 H 0.07 0.05 -0.16 -0.55 8.47 7.88 1ulpA17 GLN 80 HA -0.23 0.13 0.70 -0.75 4.36 4.20 1ulpA17 GLN 80 HB2 0.39 0.14 -0.24 -0.04 2.15 2.40 1ulpA17 GLN 80 HB3 0.18 -0.25 -0.24 -0.04 2.02 1.67 1ulpA17 GLN 80 HG2 0.02 0.21 -0.19 -0.04 2.40 2.39 1ulpA17 GLN 80 HG3 -0.12 -0.32 -0.05 -0.04 2.39 1.86 1ulpA17 GLN 80 HE21 -0.16 -0.37 -1.04 -0.04 6.97 5.36 1ulpA17 GLN 80 HE22 -0.07 0.26 -0.80 -0.04 7.69 7.04 1ulpA17 ASN 81 H -0.16 0.10 0.06 -0.55 8.53 7.98 1ulpA17 ASN 81 HA 0.09 -0.05 0.35 -0.75 4.76 4.40 1ulpA17 ASN 81 HB2 -0.10 0.16 0.21 -0.04 2.88 3.11 1ulpA17 ASN 81 HB3 -0.03 -0.04 0.07 -0.04 2.79 2.75 1ulpA17 ASN 81 HD21 -0.11 -0.14 -0.23 -0.04 7.03 6.51 1ulpA17 ASN 81 HD22 -0.05 0.02 -0.21 -0.04 7.74 7.46 1ulpA17 GLY 82 H 0.08 0.17 0.12 -0.55 8.43 8.25 1ulpA17 GLY 82 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.75 1ulpA17 GLY 82 HA3 -0.14 0.21 0.46 -0.51 4.01 4.03 1ulpA17 ALA 83 H -0.33 0.30 -0.03 -0.55 8.40 7.79 1ulpA17 ALA 83 HA -1.33 -0.03 0.45 -0.75 4.34 2.67 1ulpA17 ALA 83 HB3 -0.28 0.03 -0.07 -0.04 1.41 1.05 1ulpA17 PRO 84 HA -0.21 0.08 0.35 -0.51 4.44 4.15 1ulpA17 PRO 84 HB2 0.08 0.03 0.20 -0.04 2.28 2.55 1ulpA17 PRO 84 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1ulpA17 PRO 84 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 1ulpA17 PRO 84 HG3 0.00 -0.00 0.09 -0.04 2.03 2.07 1ulpA17 PRO 84 HD2 -0.03 0.13 0.18 -0.04 3.68 3.92 1ulpA17 PRO 84 HD3 -0.05 0.10 0.29 -0.04 3.65 3.95 1ulpA17 TYR 85 H -0.44 -0.05 -0.11 -0.55 8.29 7.14 1ulpA17 TYR 85 HA 0.04 0.26 0.35 -0.75 4.56 4.45 1ulpA17 TYR 85 HB2 0.02 0.28 0.12 -0.04 3.06 3.44 1ulpA17 TYR 85 HB3 0.02 -0.17 0.09 -0.04 2.98 2.88 1ulpA17 TYR 85 HD2 0.00 0.12 -0.21 -0.04 7.15 7.02 1ulpA17 TYR 85 HE2 -0.00 -0.05 0.01 -0.04 6.85 6.76 1ulpA17 GLY 86 H 0.21 -0.01 0.02 -0.55 8.43 8.10 1ulpA17 GLY 86 HA2 0.12 0.05 0.36 -0.51 4.01 4.03 1ulpA17 GLY 86 HA3 0.14 0.22 0.74 -0.51 4.01 4.59 1ulpA17 THR 87 H 0.09 0.16 0.16 -0.55 8.28 8.15 1ulpA17 THR 87 HA 0.14 0.07 0.84 -0.75 4.39 4.69 1ulpA17 THR 87 HB 0.04 0.11 0.08 -0.04 4.32 4.50 1ulpA17 THR 87 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1ulpA17 VAL 88 H 0.12 0.12 0.13 -0.55 8.24 8.06 1ulpA17 VAL 88 HA 0.08 0.26 0.82 -0.75 4.13 4.54 1ulpA17 VAL 88 HB 0.21 -0.00 0.01 -0.04 2.12 2.30 1ulpA17 VAL 88 HG13 0.08 0.04 -0.56 -0.04 0.97 0.50 1ulpA17 VAL 88 HG23 0.17 -0.02 -0.13 -0.04 0.95 0.93 1ulpA17 LEU 89 H -0.03 -0.00 0.21 -0.55 8.37 8.00 1ulpA17 LEU 89 HA -0.21 0.20 0.81 -0.75 4.35 4.39 1ulpA17 LEU 89 HB2 -0.15 -0.19 0.21 -0.04 1.64 1.47 1ulpA17 LEU 89 HB3 -0.17 0.06 0.02 -0.04 1.64 1.51 1ulpA17 LEU 89 HG -0.76 0.09 -0.07 -0.04 1.64 0.86 1ulpA17 LEU 89 HD13 -0.97 0.00 -0.22 -0.04 0.93 -0.30 1ulpA17 LEU 89 HD23 -0.28 0.01 -0.15 -0.04 0.89 0.43 1ulpA17 ASP 90 H -0.07 0.18 0.03 -0.55 8.40 7.99 1ulpA17 ASP 90 HA -0.04 0.16 0.76 -0.75 4.63 4.75 1ulpA17 ASP 90 HB2 -0.01 -0.03 -0.13 -0.04 2.71 2.50 1ulpA17 ASP 90 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1ulpA17 THR 91 H -0.06 0.51 0.23 -0.55 8.28 8.42 1ulpA17 THR 91 HA -0.03 0.13 0.60 -0.75 4.39 4.33 1ulpA17 THR 91 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 1ulpA17 THR 91 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1ulpA17 SER 92 H -0.05 0.17 0.16 -0.55 8.46 8.20 1ulpA17 SER 92 HA -0.17 0.10 1.02 -0.75 4.49 4.68 1ulpA17 SER 92 HB2 -0.15 0.11 -0.09 -0.04 3.95 3.79 1ulpA17 SER 92 HB3 -0.10 0.02 -0.03 -0.04 3.93 3.79 1ulpA17 PRO 93 HA 0.07 0.10 0.36 -0.51 4.44 4.46 1ulpA17 PRO 93 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1ulpA17 PRO 93 HB3 -0.21 -0.00 -0.05 -0.04 2.02 1.72 1ulpA17 PRO 93 HG2 -0.22 -0.06 -0.15 -0.04 2.03 1.55 1ulpA17 PRO 93 HG3 -0.49 0.01 -0.22 -0.04 2.03 1.29 1ulpA17 PRO 93 HD2 -0.30 0.35 -0.67 -0.04 3.68 3.01 1ulpA17 PRO 93 HD3 -0.30 -0.02 -0.04 -0.04 3.65 3.25 1ulpA17 ALA 94 H -0.02 0.37 0.19 -0.55 8.40 8.39 1ulpA17 ALA 94 HA -0.07 -0.03 0.32 -0.75 4.34 3.80 1ulpA17 ALA 94 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1ulpA17 LEU 95 H -0.06 0.19 0.15 -0.55 8.37 8.10 1ulpA17 LEU 95 HA 0.01 0.21 0.85 -0.75 4.35 4.66 1ulpA17 LEU 95 HB2 -0.03 0.24 0.24 -0.04 1.64 2.05 1ulpA17 LEU 95 HB3 0.03 -0.27 0.24 -0.04 1.64 1.60 1ulpA17 LEU 95 HG 0.04 0.36 -0.70 -0.04 1.64 1.29 1ulpA17 LEU 95 HD13 0.08 -0.06 -0.08 -0.04 0.93 0.83 1ulpA17 LEU 95 HD23 0.10 -0.05 -0.27 -0.04 0.89 0.62 1ulpA17 THR 96 H 0.01 0.20 0.17 -0.55 8.28 8.11 1ulpA17 THR 96 HA -0.03 0.02 0.30 -0.75 4.39 3.92 1ulpA17 THR 96 HB -0.02 0.15 -0.44 -0.04 4.32 3.96 1ulpA17 THR 96 HG23 -0.01 0.05 -0.20 -0.04 1.22 1.03 1ulpA17 SER 97 H -0.00 0.04 0.08 -0.55 8.46 8.03 1ulpA17 SER 97 HA 0.02 0.19 0.50 -0.75 4.49 4.44 1ulpA17 SER 97 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1ulpA17 SER 97 HB3 0.00 -0.09 0.13 -0.04 3.93 3.94 1ulpA17 GLU 98 H -0.00 -0.09 -0.09 -0.55 8.60 7.88 1ulpA17 GLU 98 HA 0.00 0.13 0.56 -0.75 4.29 4.23 1ulpA17 GLU 98 HB2 -0.00 -0.12 0.04 -0.04 2.09 1.97 1ulpA17 GLU 98 HB3 -0.01 0.16 -0.01 -0.04 1.99 2.08 1ulpA17 GLU 98 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1ulpA17 GLU 98 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 1ulpA17 PRO 99 HA 0.00 0.11 0.31 -0.51 4.44 4.36 1ulpA17 PRO 99 HB2 -0.01 -0.01 -0.07 -0.04 2.28 2.14 1ulpA17 PRO 99 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 1ulpA17 PRO 99 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1ulpA17 PRO 99 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1ulpA17 PRO 99 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 1ulpA17 PRO 99 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 1ulpA17 ARG 100 H -0.00 0.29 -0.06 -0.55 8.46 8.13 1ulpA17 ARG 100 HA -0.04 0.13 0.88 -0.75 4.34 4.55 1ulpA17 ARG 100 HB2 0.01 0.22 0.27 -0.04 1.90 2.36 1ulpA17 ARG 100 HB3 -0.03 -0.03 0.25 -0.04 1.80 1.95 1ulpA17 ARG 100 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.54 1ulpA17 ARG 100 HG3 -0.01 -0.13 -0.19 -0.04 1.67 1.30 1ulpA17 ARG 100 HD2 -0.02 -0.13 -0.48 -0.04 3.22 2.55 1ulpA17 ARG 100 HD3 -0.02 0.09 0.02 -0.04 3.22 3.27 1ulpA17 GLN 101 H -0.07 0.14 -0.07 -0.55 8.47 7.93 1ulpA17 GLN 101 HA -0.16 -0.00 0.46 -0.75 4.36 3.90 1ulpA17 GLN 101 HB2 -0.07 -0.01 0.01 -0.04 2.15 2.04 1ulpA17 GLN 101 HB3 -0.08 0.01 -0.01 -0.04 2.02 1.90 1ulpA17 GLN 101 HG2 -0.05 0.03 -0.05 -0.04 2.40 2.30 1ulpA17 GLN 101 HG3 -0.05 -0.06 -0.09 -0.04 2.39 2.15 1ulpA17 GLN 101 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1ulpA17 GLN 101 HE22 -0.03 0.00 -0.05 -0.04 7.69 7.58 1ulpA17 VAL 102 H -0.29 0.15 0.21 -0.55 8.24 7.76 1ulpA17 VAL 102 HA -0.19 0.13 0.90 -0.75 4.13 4.22 1ulpA17 VAL 102 HB -1.00 -0.09 0.22 -0.04 2.12 1.20 1ulpA17 VAL 102 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 1ulpA17 VAL 102 HG23 -1.01 0.06 -0.28 -0.04 0.95 -0.32 1ulpA17 THR 103 H -0.04 0.20 0.08 -0.55 8.28 7.97 1ulpA17 THR 103 HA 0.04 0.30 0.84 -0.75 4.39 4.82 1ulpA17 THR 103 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 1ulpA17 THR 103 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 1ulpA17 GLU 104 H 0.12 0.44 0.23 -0.55 8.60 8.85 1ulpA17 GLU 104 HA 0.07 0.12 0.71 -0.75 4.29 4.44 1ulpA17 GLU 104 HB2 0.13 -0.02 -0.06 -0.04 2.09 2.10 1ulpA17 GLU 104 HB3 0.13 0.02 -0.04 -0.04 1.99 2.07 1ulpA17 GLU 104 HG2 0.05 0.13 0.20 -0.04 2.34 2.68 1ulpA17 GLU 104 HG3 0.05 -0.08 -0.32 -0.04 2.34 1.94 1ulpA17 THR 105 H 0.09 0.19 0.15 -0.55 8.28 8.16 1ulpA17 THR 105 HA 0.06 0.20 0.92 -0.75 4.39 4.81 1ulpA17 THR 105 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1ulpA17 THR 105 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 1ulpA17 PHE 106 H -0.21 0.59 0.34 -0.55 8.34 8.51 1ulpA17 PHE 106 HA 0.06 0.18 0.93 -0.75 4.62 5.03 1ulpA17 PHE 106 HB2 0.07 0.07 0.01 -0.04 3.15 3.26 1ulpA17 PHE 106 HB3 0.08 -0.02 -0.17 -0.04 3.06 2.91 1ulpA17 PHE 106 HD2 0.11 0.02 -0.29 -0.04 7.28 7.08 1ulpA17 PHE 106 HE2 0.10 -0.06 -0.15 -0.04 7.38 7.24 1ulpA17 PHE 106 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.23 1ulpA17 THR 107 H 0.19 0.16 0.10 -0.55 8.28 8.18 1ulpA17 THR 107 HA -0.03 0.26 0.71 -0.75 4.39 4.58 1ulpA17 THR 107 HB 0.09 -0.03 0.18 -0.04 4.32 4.52 1ulpA17 THR 107 HG23 0.02 0.03 -0.27 -0.04 1.22 0.96 1ulpA17 ALA 108 H 0.16 0.33 0.17 -0.55 8.40 8.52 1ulpA17 ALA 108 HA 0.40 -0.09 0.25 -0.75 4.34 4.15 1ulpA17 ALA 108 HB3 0.09 -0.01 0.05 -0.04 1.41 1.50 1ulpA17 SER 109 H 0.14 0.14 0.22 -0.55 8.46 8.41 1ulpA17 SER 109 HA 0.05 0.05 0.39 -0.75 4.49 4.22 1ulpA17 SER 109 HB2 0.05 -0.05 0.14 -0.04 3.95 4.05 1ulpA17 SER 109 HB3 0.08 0.09 0.17 -0.04 3.93 4.22 1ulpA17 ALA 110 H -0.06 0.65 -0.64 -0.55 8.40 7.80 1ulpA17 ALA 110 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1ulpA17 ALA 110 HB3 -0.06 -0.02 -0.39 -0.04 1.41 0.90 1ulpA17 THR 111 H -0.10 0.23 -0.14 -0.55 8.28 7.72 1ulpA17 THR 111 HA -0.21 0.12 0.03 -0.75 4.39 3.57 1ulpA17 THR 111 HB -0.01 0.02 0.01 -0.04 4.32 4.31 1ulpA17 THR 111 HG23 -0.01 0.05 0.00 -0.04 1.22 1.22 1ulpA17 TYR 112 H -0.20 0.19 0.08 -0.55 8.29 7.81 1ulpA17 TYR 112 HA -0.04 0.19 0.90 -0.75 4.56 4.86 1ulpA17 TYR 112 HB2 -0.06 -0.23 0.00 -0.04 3.06 2.73 1ulpA17 TYR 112 HB3 -0.05 0.05 -0.01 -0.04 2.98 2.94 1ulpA17 TYR 112 HD2 -0.06 0.17 -0.48 -0.04 7.15 6.74 1ulpA17 TYR 112 HE2 -0.02 0.04 -0.35 -0.04 6.85 6.49 1ulpA17 PRO 113 HA 0.03 0.05 0.55 -0.51 4.44 4.57 1ulpA17 PRO 113 HB2 0.00 0.30 0.19 -0.04 2.28 2.73 1ulpA17 PRO 113 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 1ulpA17 PRO 113 HG2 -0.00 0.09 0.24 -0.04 2.03 2.31 1ulpA17 PRO 113 HG3 -0.00 0.10 0.13 -0.04 2.03 2.21 1ulpA17 PRO 113 HD2 0.06 -0.25 0.28 -0.04 3.68 3.73 1ulpA17 PRO 113 HD3 0.08 0.34 0.10 -0.04 3.65 4.12 1ulpA17 ALA 114 H 0.04 0.19 0.40 -0.55 8.40 8.48 1ulpA17 ALA 114 HA 0.01 -0.19 0.41 -0.75 4.34 3.82 1ulpA17 ALA 114 HB3 0.02 0.05 -0.03 -0.04 1.41 1.41 1ulpA17 THR 115 H 0.01 -0.11 -0.70 -0.55 8.28 6.93 1ulpA17 THR 115 HA -0.00 0.13 0.78 -0.75 4.39 4.54 1ulpA17 THR 115 HB -0.00 0.03 0.05 -0.04 4.32 4.35 1ulpA17 THR 115 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 1ulpA17 PRO 116 HA -0.02 0.18 0.35 -0.51 4.44 4.43 1ulpA17 PRO 116 HB2 -0.02 -0.01 0.22 -0.04 2.28 2.43 1ulpA17 PRO 116 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.01 1ulpA17 PRO 116 HG2 -0.02 -0.01 -0.00 -0.04 2.03 1.96 1ulpA17 PRO 116 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1ulpA17 PRO 116 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1ulpA17 PRO 116 HD3 -0.02 0.34 0.26 -0.04 3.65 4.19 1ulpA17 ALA 117 H -0.02 0.30 0.31 -0.55 8.40 8.44 1ulpA17 ALA 117 HA -0.01 0.17 0.71 -0.75 4.34 4.46 1ulpA17 ALA 117 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1ulpA17 ALA 118 H -0.01 0.18 0.17 -0.55 8.40 8.19 1ulpA17 ALA 118 HA -0.01 0.15 0.57 -0.75 4.34 4.29 1ulpA17 ALA 118 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1ulpA17 ASP 119 H -0.01 -0.05 -0.21 -0.55 8.40 7.58 1ulpA17 ASP 119 HA -0.01 0.16 0.54 -0.75 4.63 4.57 1ulpA17 ASP 119 HB2 -0.01 -0.04 -0.07 -0.04 2.71 2.55 1ulpA17 ASP 119 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 1ulpA17 ASP 120 H -0.02 0.03 -0.08 -0.55 8.40 7.79 1ulpA17 ASP 120 HA -0.03 0.18 0.77 -0.75 4.63 4.80 1ulpA17 ASP 120 HB2 -0.03 -0.17 0.01 -0.04 2.71 2.49 1ulpA17 ASP 120 HB3 -0.04 0.16 -0.00 -0.04 2.70 2.78 1ulpA17 PRO 121 HA -0.03 0.05 0.57 -0.51 4.44 4.52 1ulpA17 PRO 121 HB2 -0.04 0.09 0.22 -0.04 2.28 2.51 1ulpA17 PRO 121 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 1ulpA17 PRO 121 HG2 -0.02 0.07 -0.64 -0.04 2.03 1.39 1ulpA17 PRO 121 HG3 -0.01 -0.03 -0.07 -0.04 2.03 1.89 1ulpA17 PRO 121 HD2 -0.06 0.01 0.21 -0.04 3.68 3.80 1ulpA17 PRO 121 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 1ulpA17 GLU 122 H -0.06 0.01 0.17 -0.55 8.60 8.18 1ulpA17 GLU 122 HA -0.03 0.13 0.63 -0.75 4.29 4.25 1ulpA17 GLU 122 HB2 -0.00 -0.19 0.05 -0.04 2.09 1.90 1ulpA17 GLU 122 HB3 -0.02 0.18 -0.29 -0.04 1.99 1.82 1ulpA17 GLU 122 HG2 -0.06 -0.19 -0.06 -0.04 2.34 1.99 1ulpA17 GLU 122 HG3 -0.06 0.00 -0.13 -0.04 2.34 2.11 1ulpA17 GLY 123 H 0.00 0.15 0.07 -0.55 8.43 8.11 1ulpA17 GLY 123 HA2 -0.41 -0.20 0.92 -0.51 4.01 3.81 1ulpA17 GLY 123 HA3 -0.60 0.03 0.42 -0.51 4.01 3.35 1ulpA17 GLN 124 H -0.46 0.18 0.17 -0.55 8.47 7.81 1ulpA17 GLN 124 HA -0.21 0.19 0.64 -0.75 4.36 4.23 1ulpA17 GLN 124 HB2 -0.22 0.16 -0.34 -0.04 2.15 1.71 1ulpA17 GLN 124 HB3 -0.17 -0.00 -0.37 -0.04 2.02 1.43 1ulpA17 GLN 124 HG2 -0.18 -0.13 -0.18 -0.04 2.40 1.87 1ulpA17 GLN 124 HG3 -0.15 0.11 -0.31 -0.04 2.39 2.00 1ulpA17 GLN 124 HE21 -0.08 0.03 -0.11 -0.04 6.97 6.76 1ulpA17 GLN 124 HE22 -0.08 0.07 -0.11 -0.04 7.69 7.52 1ulpA17 ILE 125 H -0.28 0.26 0.16 -0.55 8.25 7.84 1ulpA17 ILE 125 HA -0.04 0.20 1.06 -0.75 4.18 4.66 1ulpA17 ILE 125 HB -0.63 -0.02 0.16 -0.04 1.89 1.35 1ulpA17 ILE 125 HG12 0.14 0.02 -0.02 -0.04 1.49 1.60 1ulpA17 ILE 125 HG13 -0.07 -0.02 -0.35 -0.04 1.21 0.73 1ulpA17 ILE 125 HG23 0.28 0.01 -0.12 -0.04 0.93 1.07 1ulpA17 ILE 125 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.63 1ulpA17 ALA 126 H 0.11 0.53 0.16 -0.55 8.40 8.65 1ulpA17 ALA 126 HA 0.15 0.19 0.94 -0.75 4.34 4.87 1ulpA17 ALA 126 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.29 1ulpA17 PHE 127 H 0.38 0.40 0.15 -0.55 8.34 8.72 1ulpA17 PHE 127 HA 0.03 0.21 0.95 -0.75 4.62 5.05 1ulpA17 PHE 127 HB2 0.18 0.24 0.29 -0.04 3.15 3.82 1ulpA17 PHE 127 HB3 0.05 -0.06 0.09 -0.04 3.06 3.11 1ulpA17 PHE 127 HD2 0.06 -0.10 -0.48 -0.04 7.28 6.73 1ulpA17 PHE 127 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.13 1ulpA17 PHE 127 HZ -0.61 -0.00 -0.13 -0.04 7.32 6.53 1ulpA17 GLN 128 H 0.02 0.64 0.14 -0.55 8.47 8.72 1ulpA17 GLN 128 HA 0.15 0.16 0.72 -0.75 4.36 4.63 1ulpA17 GLN 128 HB2 0.09 0.14 0.27 -0.04 2.15 2.62 1ulpA17 GLN 128 HB3 0.21 -0.01 0.15 -0.04 2.02 2.33 1ulpA17 GLN 128 HG2 0.15 0.05 -0.06 -0.04 2.40 2.51 1ulpA17 GLN 128 HG3 0.12 -0.09 -0.15 -0.04 2.39 2.22 1ulpA17 GLN 128 HE21 0.09 0.03 -0.05 -0.04 6.97 7.00 1ulpA17 GLN 128 HE22 0.06 -0.00 -0.04 -0.04 7.69 7.67 1ulpA17 LEU 129 H 0.07 0.37 -0.00 -0.55 8.37 8.27 1ulpA17 LEU 129 HA 0.30 0.07 0.44 -0.75 4.35 4.41 1ulpA17 LEU 129 HB2 0.02 -0.08 -0.19 -0.04 1.64 1.36 1ulpA17 LEU 129 HB3 0.38 -0.05 -0.05 -0.04 1.64 1.88 1ulpA17 LEU 129 HG 0.08 0.11 -0.23 -0.04 1.64 1.55 1ulpA17 LEU 129 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 1ulpA17 LEU 129 HD23 0.12 0.00 -0.28 -0.04 0.89 0.69 1ulpA17 GLY 130 H 0.42 0.27 -0.80 -0.55 8.43 7.78 1ulpA17 GLY 130 HA2 -0.00 -0.31 0.72 -0.51 4.01 3.91 1ulpA17 GLY 130 HA3 0.00 0.08 0.30 -0.51 4.01 3.89 1ulpA17 GLY 131 H 0.06 0.18 0.26 -0.55 8.43 8.37 1ulpA17 GLY 131 HA2 0.09 0.34 0.25 -0.51 4.01 4.17 1ulpA17 GLY 131 HA3 -0.13 -0.03 0.33 -0.51 4.01 3.67 1ulpA17 PHE 132 H 0.21 -0.03 -0.17 -0.55 8.34 7.79 1ulpA17 PHE 132 HA -0.06 0.23 0.72 -0.75 4.62 4.75 1ulpA17 PHE 132 HB2 0.07 -0.13 -0.33 -0.04 3.15 2.72 1ulpA17 PHE 132 HB3 -0.15 -0.12 -0.35 -0.04 3.06 2.40 1ulpA17 PHE 132 HD2 0.03 -0.18 -0.26 -0.04 7.28 6.83 1ulpA17 PHE 132 HE2 -0.00 -0.04 0.06 -0.04 7.38 7.36 1ulpA17 PHE 132 HZ -0.01 -0.07 0.00 -0.04 7.32 7.20 1ulpA17 SER 133 H -0.75 -0.01 -0.02 -0.55 8.46 7.13 1ulpA17 SER 133 HA -0.38 0.18 0.57 -0.75 4.49 4.10 1ulpA17 SER 133 HB2 -1.15 -0.03 -0.13 -0.04 3.95 2.60 1ulpA17 SER 133 HB3 -3.11 -0.03 -0.04 -0.04 3.93 0.71 1ulpA17 ALA 134 H -0.22 0.06 0.05 -0.55 8.40 7.75 1ulpA17 ALA 134 HA -0.04 0.16 0.52 -0.75 4.34 4.23 1ulpA17 ALA 134 HB3 -0.04 0.01 0.15 -0.04 1.41 1.48 1ulpA17 ASP 135 H 0.01 0.05 0.08 -0.55 8.40 8.00 1ulpA17 ASP 135 HA 0.10 0.08 0.40 -0.75 4.63 4.46 1ulpA17 ASP 135 HB2 0.09 0.08 0.02 -0.04 2.71 2.87 1ulpA17 ASP 135 HB3 0.08 -0.02 0.17 -0.04 2.70 2.89 1ulpA17 ALA 136 H 0.15 0.09 0.13 -0.55 8.40 8.21 1ulpA17 ALA 136 HA 0.36 0.34 0.12 -0.75 4.34 4.40 1ulpA17 ALA 136 HB3 0.05 -0.06 -0.04 -0.04 1.41 1.32 1ulpA17 TRP 137 H -0.19 0.47 0.17 -0.55 7.97 7.86 1ulpA17 TRP 137 HA 0.00 0.11 0.59 -0.75 4.62 4.56 1ulpA17 TRP 137 HB2 0.00 -0.20 0.12 -0.04 3.23 3.11 1ulpA17 TRP 137 HB3 0.01 0.07 -0.46 -0.04 3.23 2.81 1ulpA17 TRP 137 HD1 0.00 0.19 0.01 -0.04 7.22 7.38 1ulpA17 TRP 137 HE1 0.00 0.01 -0.19 -0.04 10.20 9.98 1ulpA17 TRP 137 HE3 0.01 0.08 0.01 -0.04 7.59 7.66 1ulpA17 TRP 137 HZ2 0.09 0.07 -0.15 -0.04 7.44 7.41 1ulpA17 TRP 137 HZ3 0.01 -0.10 -0.05 -0.04 7.13 6.95 1ulpA17 TRP 137 HH2 0.04 0.00 -0.29 -0.04 7.19 6.91 1ulpA17 THR 138 H 0.34 0.11 0.25 -0.55 8.28 8.43 1ulpA17 THR 138 HA -0.28 0.20 0.63 -0.75 4.39 4.19 1ulpA17 THR 138 HB 0.00 -0.13 -0.26 -0.04 4.32 3.89 1ulpA17 THR 138 HG23 -0.01 -0.05 -0.18 -0.04 1.22 0.94 1ulpA17 LEU 139 H -0.04 0.24 0.22 -0.55 8.37 8.25 1ulpA17 LEU 139 HA 0.11 0.16 0.73 -0.75 4.35 4.60 1ulpA17 LEU 139 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 1ulpA17 LEU 139 HB3 0.06 0.02 -0.07 -0.04 1.64 1.61 1ulpA17 LEU 139 HG 0.19 0.06 -0.03 -0.04 1.64 1.82 1ulpA17 LEU 139 HD13 0.39 0.03 -0.36 -0.04 0.93 0.95 1ulpA17 LEU 139 HD23 0.17 0.00 -0.15 -0.04 0.89 0.87 1ulpA17 CYS 140 H 0.05 0.41 0.00 -0.55 8.50 8.42 1ulpA17 CYS 140 HA -0.03 0.31 0.36 -0.75 4.58 4.47 1ulpA17 CYS 140 HB2 0.03 0.14 0.14 -0.04 2.97 3.24 1ulpA17 CYS 140 HB3 0.03 0.06 0.01 -0.04 2.97 3.04 1ulpA17 LEU 141 H -0.07 0.35 0.21 -0.55 8.37 8.31 1ulpA17 LEU 141 HA 0.09 0.43 0.63 -0.75 4.35 4.74 1ulpA17 LEU 141 HB2 -0.11 0.01 0.06 -0.04 1.64 1.56 1ulpA17 LEU 141 HB3 -0.02 -0.15 0.01 -0.04 1.64 1.43 1ulpA17 LEU 141 HG -0.03 -0.09 -0.29 -0.04 1.64 1.18 1ulpA17 LEU 141 HD13 -0.56 0.03 -0.05 -0.04 0.93 0.31 1ulpA17 LEU 141 HD23 -0.06 -0.00 -0.21 -0.04 0.89 0.59 1ulpA17 ASP 142 H 0.05 -0.04 0.02 -0.55 8.40 7.88 1ulpA17 ASP 142 HA -0.39 -0.13 0.31 -0.75 4.63 3.65 1ulpA17 ASP 142 HB2 -0.05 0.00 0.36 -0.04 2.71 2.99 1ulpA17 ASP 142 HB3 0.08 0.19 0.51 -0.04 2.70 3.43 1ulpA17 ASP 143 H -0.34 -0.03 0.05 -0.55 8.40 7.54 1ulpA17 ASP 143 HA -0.11 0.01 0.23 -0.75 4.63 4.00 1ulpA17 ASP 143 HB2 -0.04 -0.17 -0.57 -0.04 2.71 1.89 1ulpA17 ASP 143 HB3 -0.02 -0.09 0.07 -0.04 2.70 2.63 1ulpA17 VAL 144 H -0.23 -0.04 0.10 -0.55 8.24 7.52 1ulpA17 VAL 144 HA 0.20 0.50 0.90 -0.75 4.13 4.98 1ulpA17 VAL 144 HB 0.30 0.21 0.16 -0.04 2.12 2.76 1ulpA17 VAL 144 HG13 0.64 0.01 -0.00 -0.04 0.97 1.57 1ulpA17 VAL 144 HG23 -0.26 -0.05 0.02 -0.04 0.95 0.62 1ulpA17 ALA 145 H 0.18 0.47 0.37 -0.55 8.40 8.87 1ulpA17 ALA 145 HA 0.12 0.27 0.79 -0.75 4.34 4.76 1ulpA17 ALA 145 HB3 0.07 -0.00 -0.06 -0.04 1.41 1.37 1ulpA17 LEU 146 H 0.12 0.26 0.25 -0.55 8.37 8.45 1ulpA17 LEU 146 HA 0.19 0.33 1.03 -0.75 4.35 5.14 1ulpA17 LEU 146 HB2 0.20 -0.01 -0.08 -0.04 1.64 1.71 1ulpA17 LEU 146 HB3 0.15 0.04 0.12 -0.04 1.64 1.91 1ulpA17 LEU 146 HG 0.26 0.08 -0.07 -0.04 1.64 1.87 1ulpA17 LEU 146 HD13 0.31 0.01 -0.00 -0.04 0.93 1.21 1ulpA17 LEU 146 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.90 1ulpA17 ASP 147 H 0.20 0.18 0.29 -0.55 8.40 8.52 1ulpA17 ASP 147 HA 0.10 0.16 0.60 -0.75 4.63 4.73 1ulpA17 ASP 147 HB2 0.06 -0.01 -0.37 -0.04 2.71 2.34 1ulpA17 ASP 147 HB3 0.01 -0.05 -0.05 -0.04 2.70 2.56 1ulpA17 SER 148 H -0.05 0.19 0.13 -0.55 8.46 8.19 1ulpA17 SER 148 HA -0.55 0.41 1.01 -0.75 4.49 4.60 1ulpA17 SER 148 HB2 -0.42 0.07 0.15 -0.04 3.95 3.70 1ulpA17 SER 148 HB3 -0.15 -0.01 -0.01 -0.04 3.93 3.72 1ulpA17 GLU 149 H -0.25 0.09 -0.07 -0.55 8.60 7.81 1ulpA17 GLU 149 HA -0.09 0.17 0.65 -0.75 4.29 4.26 1ulpA17 GLU 149 HB2 -0.09 -0.03 -0.03 -0.04 2.09 1.89 1ulpA17 GLU 149 HB3 -0.11 -0.03 -0.07 -0.04 1.99 1.74 1ulpA17 GLU 149 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.27 1ulpA17 GLU 149 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.25 1ulpA17 VAL 150 H -0.07 0.16 0.03 -0.55 8.24 7.81 1ulpA17 VAL 150 HA -0.08 0.21 0.87 -0.75 4.13 4.38 1ulpA17 VAL 150 HB -0.06 0.06 -0.09 -0.04 2.12 1.99 1ulpA17 VAL 150 HG13 -0.04 -0.00 0.13 -0.04 0.97 1.02 1ulpA17 VAL 150 HG23 -0.04 0.00 -0.03 -0.04 0.95 0.84 1ulpA17 GLU 151 H -0.06 0.22 -0.07 -0.55 8.60 8.13 1ulpA17 GLU 151 HA -0.03 0.16 0.87 -0.75 4.29 4.54 1ulpA17 GLU 151 HB2 -0.04 -0.06 -0.05 -0.04 2.09 1.89 1ulpA17 GLU 151 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 1ulpA17 GLU 151 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1ulpA17 GLU 151 HG3 -0.02 0.05 0.02 -0.04 2.34 2.34 1ulpA17 LEU 152 H -0.02 0.17 0.04 -0.55 8.37 8.02 1ulpA17 LEU 152 HA -0.02 0.26 0.69 -0.75 4.35 4.53 1ulpA17 LEU 152 HB2 -0.02 0.00 -0.05 -0.04 1.64 1.54 1ulpA17 LEU 152 HB3 -0.01 0.01 0.06 -0.04 1.64 1.65 1ulpA17 LEU 152 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1ulpA17 LEU 152 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.68 1ulpA17 LEU 152 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83