============================================================================= 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 3.597 5.871 5.792 -99.200 -91.000 TRP 16 1.040 0.988 2.104 5.588 -99.200 -91.000 TRP6 16 1.020 0.638 1.205 3.394 -99.200 -91.000 TYR 19 0.840 4.645 -9.294 3.537 -99.200 -91.000 TYR 43 0.840 10.693 -14.239 1.879 -99.200 -91.000 TYR 60 0.840 -13.523 5.304 -1.861 -99.200 -91.000 TYR 64 0.840 2.027 4.759 -4.049 -99.200 -91.000 TYR 85 0.840 -11.256 -13.720 0.870 -99.200 -91.000 PHE 106 1.000 -9.242 3.265 -5.561 -99.200 -91.000 TYR 112 0.840 -11.121 -2.300 -0.084 -99.200 -91.000 PHE 127 1.000 2.025 -1.224 -1.408 -99.200 -91.000 PHE 132 1.000 7.198 -7.674 -8.945 -99.200 -91.000 TRP 137 1.040 13.587 -3.767 -4.232 -99.200 -91.000 TRP6 137 1.020 13.555 -6.085 -4.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ulpA13 ALA 1 HA 0.03 -0.04 0.20 -0.75 4.34 3.78 1ulpA13 ALA 1 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.39 1ulpA13 SER 2 H 0.05 0.09 -0.01 -0.55 8.46 8.04 1ulpA13 SER 2 HA 0.03 0.03 0.36 -0.75 4.49 4.17 1ulpA13 SER 2 HB2 0.03 0.12 -0.56 -0.04 3.95 3.49 1ulpA13 SER 2 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 1ulpA13 PRO 3 HA 0.05 0.02 0.42 -0.51 4.44 4.41 1ulpA13 PRO 3 HB2 0.09 -0.24 0.28 -0.04 2.28 2.37 1ulpA13 PRO 3 HB3 0.08 0.12 0.22 -0.04 2.02 2.39 1ulpA13 PRO 3 HG2 0.07 -0.08 0.04 -0.04 2.03 2.01 1ulpA13 PRO 3 HG3 0.07 0.14 0.13 -0.04 2.03 2.34 1ulpA13 PRO 3 HD2 0.05 0.14 0.04 -0.04 3.68 3.87 1ulpA13 PRO 3 HD3 0.05 0.11 0.16 -0.04 3.65 3.94 1ulpA13 ILE 4 H 0.10 0.06 0.17 -0.55 8.25 8.03 1ulpA13 ILE 4 HA 0.08 0.19 0.67 -0.75 4.18 4.37 1ulpA13 ILE 4 HB 0.22 -0.06 0.13 -0.04 1.89 2.13 1ulpA13 ILE 4 HG12 0.18 -0.24 0.05 -0.04 1.49 1.43 1ulpA13 ILE 4 HG13 0.26 0.37 -0.11 -0.04 1.21 1.69 1ulpA13 ILE 4 HG23 0.06 0.02 0.02 -0.04 0.93 0.99 1ulpA13 ILE 4 HD13 0.39 -0.01 -0.15 -0.04 0.88 1.07 1ulpA13 GLY 5 H 0.10 -0.09 -0.11 -0.55 8.43 7.79 1ulpA13 GLY 5 HA2 0.08 -0.04 0.33 -0.51 4.01 3.87 1ulpA13 GLY 5 HA3 0.09 0.14 0.33 -0.51 4.01 4.05 1ulpA13 GLU 6 H 0.08 0.10 0.06 -0.55 8.60 8.29 1ulpA13 GLU 6 HA 0.10 0.15 0.28 -0.75 4.29 4.06 1ulpA13 GLU 6 HB2 0.05 -0.00 0.19 -0.04 2.09 2.29 1ulpA13 GLU 6 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1ulpA13 GLU 6 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.29 1ulpA13 GLU 6 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1ulpA13 GLY 7 H 0.21 0.55 0.25 -0.55 8.43 8.89 1ulpA13 GLY 7 HA2 0.15 0.10 0.65 -0.51 4.01 4.41 1ulpA13 GLY 7 HA3 0.28 0.07 0.34 -0.51 4.01 4.20 1ulpA13 THR 8 H 0.13 0.25 0.17 -0.55 8.28 8.27 1ulpA13 THR 8 HA 0.05 0.08 0.51 -0.75 4.39 4.27 1ulpA13 THR 8 HB 0.06 0.08 0.16 -0.04 4.32 4.57 1ulpA13 THR 8 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 1ulpA13 PHE 9 H 0.42 0.06 -0.70 -0.55 8.34 7.56 1ulpA13 PHE 9 HA -0.00 -0.04 0.04 -0.75 4.62 3.86 1ulpA13 PHE 9 HB2 -0.06 0.32 -0.50 -0.04 3.15 2.87 1ulpA13 PHE 9 HB3 -0.07 -0.11 -0.08 -0.04 3.06 2.75 1ulpA13 PHE 9 HD2 -0.11 -0.06 -0.16 -0.04 7.28 6.91 1ulpA13 PHE 9 HE2 -0.39 0.05 -0.02 -0.04 7.38 6.98 1ulpA13 PHE 9 HZ -1.71 0.04 -0.03 -0.04 7.32 5.58 1ulpA13 ASP 10 H 0.11 -0.02 -0.84 -0.55 8.40 7.10 1ulpA13 ASP 10 HA 0.05 0.03 0.69 -0.75 4.63 4.65 1ulpA13 ASP 10 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1ulpA13 ASP 10 HB3 0.05 0.17 0.01 -0.04 2.70 2.89 1ulpA13 ASP 11 H 0.02 -0.02 -0.71 -0.55 8.40 7.14 1ulpA13 ASP 11 HA -0.00 0.00 0.20 -0.75 4.63 4.08 1ulpA13 ASP 11 HB2 0.01 0.23 0.38 -0.04 2.71 3.29 1ulpA13 ASP 11 HB3 0.02 -0.10 -0.38 -0.04 2.70 2.20 1ulpA13 GLY 12 H -0.04 0.12 -0.06 -0.55 8.43 7.90 1ulpA13 GLY 12 HA2 -0.03 0.08 0.32 -0.51 4.01 3.87 1ulpA13 GLY 12 HA3 -0.00 0.24 0.85 -0.51 4.01 4.58 1ulpA13 PRO 13 HA -0.42 0.07 0.43 -0.51 4.44 4.01 1ulpA13 PRO 13 HB2 -0.36 -0.01 0.21 -0.04 2.28 2.07 1ulpA13 PRO 13 HB3 -0.86 0.04 0.04 -0.04 2.02 1.19 1ulpA13 PRO 13 HG2 -0.08 0.08 -0.09 -0.04 2.03 1.90 1ulpA13 PRO 13 HG3 -0.17 0.08 -0.02 -0.04 2.03 1.88 1ulpA13 PRO 13 HD2 -0.06 0.21 0.02 -0.04 3.68 3.81 1ulpA13 PRO 13 HD3 -0.10 -0.07 0.11 -0.04 3.65 3.55 1ulpA13 GLU 14 H 0.01 0.36 -0.74 -0.55 8.60 7.68 1ulpA13 GLU 14 HA 0.03 0.07 0.32 -0.75 4.29 3.96 1ulpA13 GLU 14 HB2 0.14 0.12 -0.01 -0.04 2.09 2.30 1ulpA13 GLU 14 HB3 0.18 0.06 -0.06 -0.04 1.99 2.13 1ulpA13 GLU 14 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1ulpA13 GLU 14 HG3 -0.04 0.05 -0.09 -0.04 2.34 2.22 1ulpA13 GLY 15 H -0.05 0.21 0.35 -0.55 8.43 8.40 1ulpA13 GLY 15 HA2 -0.02 0.10 0.53 -0.51 4.01 4.11 1ulpA13 GLY 15 HA3 -0.08 0.04 0.37 -0.51 4.01 3.83 1ulpA13 TRP 16 H 0.14 0.48 0.12 -0.55 7.97 8.17 1ulpA13 TRP 16 HA 0.01 0.06 0.45 -0.75 4.62 4.39 1ulpA13 TRP 16 HB2 -0.25 0.01 0.23 -0.04 3.23 3.18 1ulpA13 TRP 16 HB3 -0.08 -0.02 0.08 -0.04 3.23 3.17 1ulpA13 TRP 16 HD1 -0.19 0.25 0.11 -0.04 7.22 7.35 1ulpA13 TRP 16 HE1 0.33 0.04 -0.01 -0.04 10.20 10.52 1ulpA13 TRP 16 HE3 -0.03 0.05 -0.18 -0.04 7.59 7.39 1ulpA13 TRP 16 HZ2 0.18 0.01 -0.07 -0.04 7.44 7.52 1ulpA13 TRP 16 HZ3 0.12 -0.00 -0.18 -0.04 7.13 7.03 1ulpA13 TRP 16 HH2 0.37 -0.01 -0.10 -0.04 7.19 7.41 1ulpA13 VAL 17 H 0.04 0.60 0.52 -0.55 8.24 8.85 1ulpA13 VAL 17 HA 0.07 0.03 0.57 -0.75 4.13 4.05 1ulpA13 VAL 17 HB 0.08 -0.05 0.09 -0.04 2.12 2.19 1ulpA13 VAL 17 HG13 0.01 0.02 0.08 -0.04 0.97 1.05 1ulpA13 VAL 17 HG23 0.16 -0.02 0.10 -0.04 0.95 1.14 1ulpA13 ALA 18 H 0.04 0.16 0.19 -0.55 8.40 8.25 1ulpA13 ALA 18 HA -0.17 0.15 1.06 -0.75 4.34 4.62 1ulpA13 ALA 18 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.29 1ulpA13 TYR 19 H -0.91 0.59 0.36 -0.55 8.29 7.77 1ulpA13 TYR 19 HA -0.01 0.10 0.91 -0.75 4.56 4.80 1ulpA13 TYR 19 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.00 1ulpA13 TYR 19 HB3 -0.01 -0.00 0.01 -0.04 2.98 2.94 1ulpA13 TYR 19 HD2 0.07 -0.03 -0.04 -0.04 7.15 7.10 1ulpA13 TYR 19 HE2 0.11 0.01 -0.33 -0.04 6.85 6.60 1ulpA13 GLY 20 H 0.05 0.01 0.19 -0.55 8.43 8.13 1ulpA13 GLY 20 HA2 0.30 0.07 0.30 -0.51 4.01 4.17 1ulpA13 GLY 20 HA3 0.10 0.13 0.59 -0.51 4.01 4.32 1ulpA13 THR 21 H -0.04 0.07 0.20 -0.55 8.28 7.96 1ulpA13 THR 21 HA -0.02 -0.00 0.40 -0.75 4.39 4.02 1ulpA13 THR 21 HB 0.03 -0.01 0.20 -0.04 4.32 4.50 1ulpA13 THR 21 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.20 1ulpA13 ASP 22 H -0.01 -0.12 -0.77 -0.55 8.40 6.96 1ulpA13 ASP 22 HA -0.04 0.18 0.70 -0.75 4.63 4.72 1ulpA13 ASP 22 HB2 -0.06 -0.25 0.24 -0.04 2.71 2.60 1ulpA13 ASP 22 HB3 -0.07 0.44 0.02 -0.04 2.70 3.04 1ulpA13 GLY 23 H -0.02 0.05 -0.62 -0.55 8.43 7.30 1ulpA13 GLY 23 HA2 -0.01 -0.05 0.26 -0.51 4.01 3.70 1ulpA13 GLY 23 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1ulpA13 PRO 24 HA -0.00 -0.01 0.51 -0.51 4.44 4.43 1ulpA13 PRO 24 HB2 -0.01 0.10 0.03 -0.04 2.28 2.35 1ulpA13 PRO 24 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 1ulpA13 PRO 24 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 1ulpA13 PRO 24 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1ulpA13 PRO 24 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1ulpA13 PRO 24 HD3 -0.01 0.06 0.18 -0.04 3.65 3.84 1ulpA13 LEU 25 H -0.01 0.04 0.22 -0.55 8.37 8.08 1ulpA13 LEU 25 HA -0.03 0.01 0.35 -0.75 4.35 3.94 1ulpA13 LEU 25 HB2 -0.02 0.04 -0.09 -0.04 1.64 1.53 1ulpA13 LEU 25 HB3 -0.01 -0.04 0.17 -0.04 1.64 1.73 1ulpA13 LEU 25 HG -0.01 -0.06 0.06 -0.04 1.64 1.59 1ulpA13 LEU 25 HD13 -0.01 0.07 -0.05 -0.04 0.93 0.90 1ulpA13 LEU 25 HD23 0.01 0.00 0.14 -0.04 0.89 1.00 1ulpA13 ASP 26 H -0.03 0.31 0.24 -0.55 8.40 8.37 1ulpA13 ASP 26 HA -0.02 0.03 0.75 -0.75 4.63 4.64 1ulpA13 ASP 26 HB2 -0.02 0.06 0.23 -0.04 2.71 2.93 1ulpA13 ASP 26 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.79 1ulpA13 THR 27 H -0.02 0.05 0.23 -0.55 8.28 8.00 1ulpA13 THR 27 HA -0.01 0.53 1.14 -0.75 4.39 5.29 1ulpA13 THR 27 HB -0.06 -0.09 -0.06 -0.04 4.32 4.08 1ulpA13 THR 27 HG23 -0.11 0.01 -0.15 -0.04 1.22 0.92 1ulpA13 SER 28 H -0.01 -0.04 0.15 -0.55 8.46 8.01 1ulpA13 SER 28 HA 0.00 0.02 0.31 -0.75 4.49 4.06 1ulpA13 SER 28 HB2 -0.01 -0.06 0.22 -0.04 3.95 4.07 1ulpA13 SER 28 HB3 -0.00 0.05 0.22 -0.04 3.93 4.16 1ulpA13 THR 29 H 0.01 0.14 0.50 -0.55 8.28 8.39 1ulpA13 THR 29 HA 0.01 0.00 0.43 -0.75 4.39 4.08 1ulpA13 THR 29 HB 0.00 0.21 0.11 -0.04 4.32 4.60 1ulpA13 THR 29 HG23 0.01 -0.09 -0.37 -0.04 1.22 0.73 1ulpA13 GLY 30 H 0.03 0.45 0.44 -0.55 8.43 8.81 1ulpA13 GLY 30 HA2 0.05 -0.14 0.26 -0.51 4.01 3.66 1ulpA13 GLY 30 HA3 0.02 0.16 0.86 -0.51 4.01 4.55 1ulpA13 ALA 31 H 0.05 0.10 0.24 -0.55 8.40 8.24 1ulpA13 ALA 31 HA 0.17 0.09 0.81 -0.75 4.34 4.65 1ulpA13 ALA 31 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 1ulpA13 LEU 32 H 0.23 0.49 0.16 -0.55 8.37 8.70 1ulpA13 LEU 32 HA 0.01 0.21 0.87 -0.75 4.35 4.68 1ulpA13 LEU 32 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.49 1ulpA13 LEU 32 HB3 0.12 -0.11 0.20 -0.04 1.64 1.80 1ulpA13 LEU 32 HG -0.04 0.07 -0.22 -0.04 1.64 1.41 1ulpA13 LEU 32 HD13 -0.12 0.05 -0.02 -0.04 0.93 0.80 1ulpA13 LEU 32 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 1ulpA13 CYS 33 H -0.01 0.64 0.23 -0.55 8.50 8.81 1ulpA13 CYS 33 HA -0.03 0.37 0.98 -0.75 4.58 5.15 1ulpA13 CYS 33 HB2 -0.01 0.08 0.18 -0.04 2.97 3.17 1ulpA13 CYS 33 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.86 1ulpA13 VAL 34 H -0.06 0.46 0.36 -0.55 8.24 8.45 1ulpA13 VAL 34 HA -0.06 0.12 0.75 -0.75 4.13 4.19 1ulpA13 VAL 34 HB -0.10 0.02 -0.05 -0.04 2.12 1.94 1ulpA13 VAL 34 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.76 1ulpA13 VAL 34 HG23 -0.09 -0.03 0.10 -0.04 0.95 0.89 1ulpA13 ALA 35 H -0.08 0.21 0.08 -0.55 8.40 8.06 1ulpA13 ALA 35 HA -0.12 0.16 0.77 -0.75 4.34 4.40 1ulpA13 ALA 35 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 1ulpA13 VAL 36 H -0.35 0.20 0.16 -0.55 8.24 7.70 1ulpA13 VAL 36 HA -0.38 0.10 0.49 -0.75 4.13 3.58 1ulpA13 VAL 36 HB -1.57 0.03 -0.26 -0.04 2.12 0.28 1ulpA13 VAL 36 HG13 -2.27 0.01 -0.13 -0.04 0.97 -1.46 1ulpA13 VAL 36 HG23 -0.31 -0.03 -0.16 -0.04 0.95 0.41 1ulpA13 PRO 37 HA -0.14 0.01 0.40 -0.51 4.44 4.20 1ulpA13 PRO 37 HB2 -0.06 0.08 -0.03 -0.04 2.28 2.23 1ulpA13 PRO 37 HB3 -0.05 0.04 0.09 -0.04 2.02 2.07 1ulpA13 PRO 37 HG2 -0.10 -0.05 0.05 -0.04 2.03 1.88 1ulpA13 PRO 37 HG3 0.04 0.06 0.04 -0.04 2.03 2.12 1ulpA13 PRO 37 HD2 -0.23 -0.07 0.28 -0.04 3.68 3.62 1ulpA13 PRO 37 HD3 -0.12 0.53 0.37 -0.04 3.65 4.39 1ulpA13 ALA 38 H -0.05 0.05 0.16 -0.55 8.40 8.02 1ulpA13 ALA 38 HA 0.12 0.11 0.10 -0.75 4.34 3.92 1ulpA13 ALA 38 HB3 0.04 -0.03 0.09 -0.04 1.41 1.47 1ulpA13 GLY 39 H 0.24 0.55 0.13 -0.55 8.43 8.81 1ulpA13 GLY 39 HA2 0.18 0.03 0.43 -0.51 4.01 4.14 1ulpA13 GLY 39 HA3 0.07 -0.01 0.37 -0.51 4.01 3.93 1ulpA13 SER 40 H 0.37 0.14 -0.02 -0.55 8.46 8.40 1ulpA13 SER 40 HA -0.14 0.18 0.57 -0.75 4.49 4.35 1ulpA13 SER 40 HB2 -0.22 -0.02 0.08 -0.04 3.95 3.75 1ulpA13 SER 40 HB3 0.08 0.04 0.30 -0.04 3.93 4.31 1ulpA13 ALA 41 H 0.01 0.23 -0.85 -0.55 8.40 7.25 1ulpA13 ALA 41 HA -0.04 0.15 0.31 -0.75 4.34 4.01 1ulpA13 ALA 41 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1ulpA13 GLN 42 H -0.23 0.02 -0.75 -0.55 8.47 6.96 1ulpA13 GLN 42 HA -0.10 0.16 0.46 -0.75 4.36 4.13 1ulpA13 GLN 42 HB2 -0.15 -0.10 0.17 -0.04 2.15 2.04 1ulpA13 GLN 42 HB3 -0.15 0.11 0.07 -0.04 2.02 2.01 1ulpA13 GLN 42 HG2 -0.90 -0.11 -0.16 -0.04 2.40 1.19 1ulpA13 GLN 42 HG3 -1.22 -0.02 0.01 -0.04 2.39 1.12 1ulpA13 GLN 42 HE21 -0.34 -0.08 -0.01 -0.04 6.97 6.51 1ulpA13 GLN 42 HE22 -0.13 0.20 -0.05 -0.04 7.69 7.67 1ulpA13 TYR 43 H -0.15 0.11 0.06 -0.55 8.29 7.76 1ulpA13 TYR 43 HA 0.02 0.03 0.30 -0.75 4.56 4.15 1ulpA13 TYR 43 HB2 0.02 0.05 0.02 -0.04 3.06 3.11 1ulpA13 TYR 43 HB3 0.01 -0.03 0.11 -0.04 2.98 3.03 1ulpA13 TYR 43 HD2 0.05 0.18 -0.34 -0.04 7.15 6.99 1ulpA13 TYR 43 HE2 0.07 0.07 -0.29 -0.04 6.85 6.65 1ulpA13 GLY 44 H -0.68 -0.19 -1.03 -0.55 8.43 5.98 1ulpA13 GLY 44 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 1ulpA13 GLY 44 HA3 0.17 0.19 0.81 -0.51 4.01 4.67 1ulpA13 VAL 45 H 0.10 0.28 0.13 -0.55 8.24 8.20 1ulpA13 VAL 45 HA 0.49 0.14 0.68 -0.75 4.13 4.69 1ulpA13 VAL 45 HB 0.09 0.24 0.19 -0.04 2.12 2.61 1ulpA13 VAL 45 HG13 0.00 0.08 0.21 -0.04 0.97 1.22 1ulpA13 VAL 45 HG23 -0.07 -0.00 0.13 -0.04 0.95 0.97 1ulpA13 GLY 46 H -0.34 0.63 0.38 -0.55 8.43 8.55 1ulpA13 GLY 46 HA2 0.03 -0.12 0.46 -0.51 4.01 3.87 1ulpA13 GLY 46 HA3 0.20 0.17 0.54 -0.51 4.01 4.41 1ulpA13 VAL 47 H 0.13 0.30 0.37 -0.55 8.24 8.50 1ulpA13 VAL 47 HA -0.27 0.12 1.14 -0.75 4.13 4.37 1ulpA13 VAL 47 HB 0.01 -0.09 0.08 -0.04 2.12 2.08 1ulpA13 VAL 47 HG13 0.20 0.00 -0.15 -0.04 0.97 0.97 1ulpA13 VAL 47 HG23 -0.16 -0.06 -0.21 -0.04 0.95 0.48 1ulpA13 VAL 48 H 0.21 0.53 0.31 -0.55 8.24 8.73 1ulpA13 VAL 48 HA 0.18 0.30 1.01 -0.75 4.13 4.87 1ulpA13 VAL 48 HB 0.09 0.01 0.03 -0.04 2.12 2.21 1ulpA13 VAL 48 HG13 0.32 -0.03 -0.36 -0.04 0.97 0.86 1ulpA13 VAL 48 HG23 0.20 -0.01 0.01 -0.04 0.95 1.11 1ulpA13 LEU 49 H -0.15 0.31 0.22 -0.55 8.37 8.21 1ulpA13 LEU 49 HA -0.29 0.35 0.97 -0.75 4.35 4.62 1ulpA13 LEU 49 HB2 -1.52 -0.01 -0.15 -0.04 1.64 -0.09 1ulpA13 LEU 49 HB3 -1.15 -0.08 0.10 -0.04 1.64 0.47 1ulpA13 LEU 49 HG -0.50 0.04 -0.47 -0.04 1.64 0.67 1ulpA13 LEU 49 HD13 -0.52 0.08 -0.26 -0.04 0.93 0.19 1ulpA13 LEU 49 HD23 -1.32 -0.00 -0.08 -0.04 0.89 -0.55 1ulpA13 ASN 50 H -0.13 0.22 0.11 -0.55 8.53 8.19 1ulpA13 ASN 50 HA -0.06 0.03 0.56 -0.75 4.76 4.54 1ulpA13 ASN 50 HB2 -0.03 0.05 -0.01 -0.04 2.88 2.84 1ulpA13 ASN 50 HB3 -0.04 -0.03 0.04 -0.04 2.79 2.73 1ulpA13 ASN 50 HD21 -0.04 0.05 -0.08 -0.04 7.03 6.92 1ulpA13 ASN 50 HD22 -0.04 -0.00 0.07 -0.04 7.74 7.73 1ulpA13 GLY 51 H -0.04 0.28 0.17 -0.55 8.43 8.30 1ulpA13 GLY 51 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1ulpA13 GLY 51 HA3 -0.04 0.14 0.76 -0.51 4.01 4.36 1ulpA13 VAL 52 H 0.03 0.26 0.23 -0.55 8.24 8.22 1ulpA13 VAL 52 HA 0.01 0.06 0.85 -0.75 4.13 4.30 1ulpA13 VAL 52 HB 0.15 0.11 -0.17 -0.04 2.12 2.17 1ulpA13 VAL 52 HG13 -0.17 -0.07 -0.20 -0.04 0.97 0.49 1ulpA13 VAL 52 HG23 -0.01 -0.03 -0.31 -0.04 0.95 0.56 1ulpA13 ALA 53 H 0.01 0.07 0.01 -0.55 8.40 7.93 1ulpA13 ALA 53 HA 0.05 0.31 0.88 -0.75 4.34 4.83 1ulpA13 ALA 53 HB3 0.06 -0.01 -0.11 -0.04 1.41 1.31 1ulpA13 ILE 54 H 0.07 0.53 0.11 -0.55 8.25 8.42 1ulpA13 ILE 54 HA -0.16 0.25 0.80 -0.75 4.18 4.31 1ulpA13 ILE 54 HB 0.09 -0.24 -0.10 -0.04 1.89 1.60 1ulpA13 ILE 54 HG12 -0.27 -0.17 -0.87 -0.04 1.49 0.14 1ulpA13 ILE 54 HG13 -0.90 -0.04 -0.25 -0.04 1.21 -0.02 1ulpA13 ILE 54 HG23 -0.51 0.05 -0.11 -0.04 0.93 0.32 1ulpA13 ILE 54 HD13 -0.90 0.08 -0.08 -0.04 0.88 -0.07 1ulpA13 GLU 55 H 0.05 0.28 0.12 -0.55 8.60 8.51 1ulpA13 GLU 55 HA 0.09 -0.08 0.62 -0.75 4.29 4.17 1ulpA13 GLU 55 HB2 0.07 -0.04 0.00 -0.04 2.09 2.08 1ulpA13 GLU 55 HB3 0.07 0.25 0.00 -0.04 1.99 2.27 1ulpA13 GLU 55 HG2 0.17 -0.09 -0.15 -0.04 2.34 2.23 1ulpA13 GLU 55 HG3 0.10 -0.01 -0.12 -0.04 2.34 2.27 1ulpA13 GLU 56 H 0.07 0.03 0.13 -0.55 8.60 8.29 1ulpA13 GLU 56 HA 0.06 -0.03 0.34 -0.75 4.29 3.90 1ulpA13 GLU 56 HB2 0.06 -0.06 -0.26 -0.04 2.09 1.78 1ulpA13 GLU 56 HB3 0.09 0.28 0.08 -0.04 1.99 2.39 1ulpA13 GLU 56 HG2 0.05 0.06 -0.04 -0.04 2.34 2.37 1ulpA13 GLU 56 HG3 0.05 -0.08 0.14 -0.04 2.34 2.40 1ulpA13 GLY 57 H 0.06 0.06 0.07 -0.55 8.43 8.08 1ulpA13 GLY 57 HA2 0.11 0.42 0.68 -0.51 4.01 4.71 1ulpA13 GLY 57 HA3 0.07 -0.08 0.35 -0.51 4.01 3.84 1ulpA13 THR 58 H 0.21 0.56 -0.17 -0.55 8.28 8.33 1ulpA13 THR 58 HA 0.00 0.11 0.76 -0.75 4.39 4.51 1ulpA13 THR 58 HB 0.26 0.18 0.07 -0.04 4.32 4.79 1ulpA13 THR 58 HG23 -0.46 0.04 0.04 -0.04 1.22 0.79 1ulpA13 THR 59 H -0.22 0.15 0.13 -0.55 8.28 7.80 1ulpA13 THR 59 HA -0.18 0.16 0.64 -0.75 4.39 4.26 1ulpA13 THR 59 HB -0.24 -0.04 -0.09 -0.04 4.32 3.90 1ulpA13 THR 59 HG23 -0.13 -0.01 -0.20 -0.04 1.22 0.84 1ulpA13 TYR 60 H -0.44 0.42 0.15 -0.55 8.29 7.86 1ulpA13 TYR 60 HA -0.21 0.35 0.75 -0.75 4.56 4.70 1ulpA13 TYR 60 HB2 -1.49 -0.06 0.06 -0.04 3.06 1.52 1ulpA13 TYR 60 HB3 -0.26 -0.05 -0.00 -0.04 2.98 2.63 1ulpA13 TYR 60 HD2 -0.21 -0.09 -0.20 -0.04 7.15 6.62 1ulpA13 TYR 60 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1ulpA13 THR 61 H -0.05 0.07 0.02 -0.55 8.28 7.77 1ulpA13 THR 61 HA 0.05 0.36 1.02 -0.75 4.39 5.06 1ulpA13 THR 61 HB 0.01 -0.09 0.16 -0.04 4.32 4.36 1ulpA13 THR 61 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 1ulpA13 LEU 62 H 0.24 0.22 0.30 -0.55 8.37 8.59 1ulpA13 LEU 62 HA 0.21 0.28 0.78 -0.75 4.35 4.87 1ulpA13 LEU 62 HB2 0.35 0.00 0.03 -0.04 1.64 1.97 1ulpA13 LEU 62 HB3 0.27 -0.07 0.14 -0.04 1.64 1.94 1ulpA13 LEU 62 HG 0.33 0.04 -0.36 -0.04 1.64 1.61 1ulpA13 LEU 62 HD13 0.27 -0.01 -0.01 -0.04 0.93 1.14 1ulpA13 LEU 62 HD23 0.25 -0.02 -0.11 -0.04 0.89 0.97 1ulpA13 ARG 63 H 0.16 0.33 0.26 -0.55 8.46 8.65 1ulpA13 ARG 63 HA -0.01 0.27 1.04 -0.75 4.34 4.89 1ulpA13 ARG 63 HB2 0.04 -0.12 0.21 -0.04 1.90 1.99 1ulpA13 ARG 63 HB3 -0.01 0.04 0.05 -0.04 1.80 1.85 1ulpA13 ARG 63 HG2 0.02 0.16 -0.32 -0.04 1.67 1.49 1ulpA13 ARG 63 HG3 0.05 0.03 -0.45 -0.04 1.67 1.26 1ulpA13 ARG 63 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 1ulpA13 ARG 63 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.12 1ulpA13 TYR 64 H -0.23 0.55 0.29 -0.55 8.29 8.34 1ulpA13 TYR 64 HA -0.16 0.45 0.87 -0.75 4.56 4.97 1ulpA13 TYR 64 HB2 -0.18 -0.07 0.04 -0.04 3.06 2.81 1ulpA13 TYR 64 HB3 0.01 -0.06 -0.21 -0.04 2.98 2.69 1ulpA13 TYR 64 HD2 -0.02 -0.02 -0.27 -0.04 7.15 6.80 1ulpA13 TYR 64 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 1ulpA13 THR 65 H -0.08 0.21 0.16 -0.55 8.28 8.02 1ulpA13 THR 65 HA -0.18 0.28 1.06 -0.75 4.39 4.80 1ulpA13 THR 65 HB -0.12 -0.01 0.05 -0.04 4.32 4.20 1ulpA13 THR 65 HG23 -0.07 -0.00 -0.24 -0.04 1.22 0.87 1ulpA13 ALA 66 H 0.14 0.27 0.17 -0.55 8.40 8.43 1ulpA13 ALA 66 HA -0.00 0.23 0.45 -0.75 4.34 4.26 1ulpA13 ALA 66 HB3 0.19 -0.02 0.01 -0.04 1.41 1.55 1ulpA13 THR 67 H -0.00 -0.08 0.19 -0.55 8.28 7.84 1ulpA13 THR 67 HA 0.01 0.12 0.84 -0.75 4.39 4.61 1ulpA13 THR 67 HB -0.01 -0.03 0.10 -0.04 4.32 4.33 1ulpA13 THR 67 HG23 0.00 0.05 -0.36 -0.04 1.22 0.87 1ulpA13 ALA 68 H 0.03 -0.06 0.29 -0.55 8.40 8.11 1ulpA13 ALA 68 HA 0.13 0.13 0.77 -0.75 4.34 4.63 1ulpA13 ALA 68 HB3 0.17 -0.06 0.26 -0.04 1.41 1.74 1ulpA13 SER 69 H 0.12 0.12 0.13 -0.55 8.46 8.28 1ulpA13 SER 69 HA 0.05 0.09 0.27 -0.75 4.49 4.14 1ulpA13 SER 69 HB2 0.13 -0.07 0.05 -0.04 3.95 4.02 1ulpA13 SER 69 HB3 0.06 0.02 0.05 -0.04 3.93 4.02 1ulpA13 THR 70 H 0.14 -0.13 -0.76 -0.55 8.28 6.98 1ulpA13 THR 70 HA 0.02 0.18 0.78 -0.75 4.39 4.61 1ulpA13 THR 70 HB 0.15 0.06 -0.17 -0.04 4.32 4.32 1ulpA13 THR 70 HG23 -0.17 -0.01 -0.29 -0.04 1.22 0.71 1ulpA13 ASP 71 H -0.06 0.11 0.04 -0.55 8.40 7.95 1ulpA13 ASP 71 HA -0.07 0.44 0.50 -0.75 4.63 4.75 1ulpA13 ASP 71 HB2 -0.04 -0.06 0.18 -0.04 2.71 2.75 1ulpA13 ASP 71 HB3 -0.06 -0.06 0.24 -0.04 2.70 2.77 1ulpA13 VAL 72 H -0.20 0.45 -0.24 -0.55 8.24 7.69 1ulpA13 VAL 72 HA -0.36 0.09 0.52 -0.75 4.13 3.62 1ulpA13 VAL 72 HB -0.99 -0.06 -0.12 -0.04 2.12 0.91 1ulpA13 VAL 72 HG13 -0.17 0.02 -0.09 -0.04 0.97 0.69 1ulpA13 VAL 72 HG23 -1.22 0.01 -0.19 -0.04 0.95 -0.49 1ulpA13 THR 73 H -0.21 0.18 -0.06 -0.55 8.28 7.65 1ulpA13 THR 73 HA -0.19 0.21 0.65 -0.75 4.39 4.30 1ulpA13 THR 73 HB -0.07 0.01 0.14 -0.04 4.32 4.36 1ulpA13 THR 73 HG23 -0.09 0.03 -0.11 -0.04 1.22 1.01 1ulpA13 VAL 74 H -0.40 0.17 -0.20 -0.55 8.24 7.26 1ulpA13 VAL 74 HA -4.42 0.21 0.54 -0.75 4.13 -0.29 1ulpA13 VAL 74 HB -0.39 0.30 0.05 -0.04 2.12 2.04 1ulpA13 VAL 74 HG13 -0.12 -0.04 -0.24 -0.04 0.97 0.54 1ulpA13 VAL 74 HG23 -0.06 -0.02 -0.31 -0.04 0.95 0.52 1ulpA13 ARG 75 H -0.19 0.39 0.14 -0.55 8.46 8.24 1ulpA13 ARG 75 HA -0.07 0.22 1.00 -0.75 4.34 4.73 1ulpA13 ARG 75 HB2 0.27 0.03 0.22 -0.04 1.90 2.38 1ulpA13 ARG 75 HB3 0.08 -0.00 0.08 -0.04 1.80 1.91 1ulpA13 ARG 75 HG2 0.10 0.10 -0.18 -0.04 1.67 1.64 1ulpA13 ARG 75 HG3 0.38 0.02 -0.06 -0.04 1.67 1.96 1ulpA13 ARG 75 HD2 0.09 -0.02 -0.05 -0.04 3.22 3.20 1ulpA13 ARG 75 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.20 1ulpA13 ALA 76 H -0.11 0.37 0.33 -0.55 8.40 8.44 1ulpA13 ALA 76 HA -0.31 0.22 1.08 -0.75 4.34 4.58 1ulpA13 ALA 76 HB3 -0.47 -0.03 0.02 -0.04 1.41 0.89 1ulpA13 LEU 77 H -0.43 0.45 0.33 -0.55 8.37 8.17 1ulpA13 LEU 77 HA -0.19 -0.05 0.28 -0.75 4.35 3.64 1ulpA13 LEU 77 HB2 -0.09 0.09 0.24 -0.04 1.64 1.84 1ulpA13 LEU 77 HB3 -0.10 0.19 -0.01 -0.04 1.64 1.69 1ulpA13 LEU 77 HG -0.13 -0.03 -0.31 -0.04 1.64 1.14 1ulpA13 LEU 77 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1ulpA13 LEU 77 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 1ulpA13 VAL 78 H -0.11 0.24 0.32 -0.55 8.24 8.14 1ulpA13 VAL 78 HA -0.01 0.15 0.91 -0.75 4.13 4.43 1ulpA13 VAL 78 HB -0.19 -0.15 -0.03 -0.04 2.12 1.71 1ulpA13 VAL 78 HG13 -0.13 0.06 0.06 -0.04 0.97 0.92 1ulpA13 VAL 78 HG23 -0.23 0.03 -0.36 -0.04 0.95 0.36 1ulpA13 GLY 79 H 0.31 0.51 0.30 -0.55 8.43 8.99 1ulpA13 GLY 79 HA2 0.12 -0.10 0.31 -0.51 4.01 3.83 1ulpA13 GLY 79 HA3 0.02 0.24 0.54 -0.51 4.01 4.30 1ulpA13 GLN 80 H -0.19 0.18 0.26 -0.55 8.47 8.17 1ulpA13 GLN 80 HA -0.50 0.10 0.70 -0.75 4.36 3.91 1ulpA13 GLN 80 HB2 -0.38 -0.04 -0.04 -0.04 2.15 1.66 1ulpA13 GLN 80 HB3 -0.17 -0.18 0.06 -0.04 2.02 1.68 1ulpA13 GLN 80 HG2 -0.36 0.36 0.05 -0.04 2.40 2.41 1ulpA13 GLN 80 HG3 -0.21 0.01 -0.08 -0.04 2.39 2.07 1ulpA13 GLN 80 HE21 -0.23 -0.26 -0.18 -0.04 6.97 6.26 1ulpA13 GLN 80 HE22 -0.14 0.17 -0.88 -0.04 7.69 6.81 1ulpA13 ASN 81 H -0.10 0.46 0.22 -0.55 8.53 8.57 1ulpA13 ASN 81 HA 0.15 0.11 0.70 -0.75 4.76 4.97 1ulpA13 ASN 81 HB2 -0.01 0.34 0.33 -0.04 2.88 3.50 1ulpA13 ASN 81 HB3 0.02 -0.02 0.22 -0.04 2.79 2.97 1ulpA13 ASN 81 HD21 0.01 -0.14 -0.57 -0.04 7.03 6.29 1ulpA13 ASN 81 HD22 0.02 -0.01 -0.25 -0.04 7.74 7.46 1ulpA13 GLY 82 H -0.07 0.22 -0.23 -0.55 8.43 7.80 1ulpA13 GLY 82 HA2 -0.10 0.14 0.54 -0.51 4.01 4.08 1ulpA13 GLY 82 HA3 -0.20 0.03 0.37 -0.51 4.01 3.71 1ulpA13 ALA 83 H -0.42 0.23 0.10 -0.55 8.40 7.76 1ulpA13 ALA 83 HA -1.26 0.01 0.48 -0.75 4.34 2.82 1ulpA13 ALA 83 HB3 -0.30 0.03 -0.16 -0.04 1.41 0.93 1ulpA13 PRO 84 HA -0.21 0.08 0.35 -0.51 4.44 4.16 1ulpA13 PRO 84 HB2 0.05 0.06 0.24 -0.04 2.28 2.59 1ulpA13 PRO 84 HB3 -0.00 0.00 0.15 -0.04 2.02 2.12 1ulpA13 PRO 84 HG2 -0.02 0.10 0.08 -0.04 2.03 2.14 1ulpA13 PRO 84 HG3 -0.03 0.00 0.10 -0.04 2.03 2.07 1ulpA13 PRO 84 HD2 -0.09 0.09 0.18 -0.04 3.68 3.81 1ulpA13 PRO 84 HD3 -0.08 0.11 0.30 -0.04 3.65 3.93 1ulpA13 TYR 85 H -0.52 -0.13 -0.11 -0.55 8.29 6.98 1ulpA13 TYR 85 HA -0.10 0.08 0.37 -0.75 4.56 4.15 1ulpA13 TYR 85 HB2 -0.04 0.26 0.13 -0.04 3.06 3.37 1ulpA13 TYR 85 HB3 -0.06 0.02 0.14 -0.04 2.98 3.04 1ulpA13 TYR 85 HD2 -0.04 0.19 -0.15 -0.04 7.15 7.10 1ulpA13 TYR 85 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.71 1ulpA13 GLY 86 H 0.01 0.13 0.35 -0.55 8.43 8.38 1ulpA13 GLY 86 HA2 0.02 0.21 0.54 -0.51 4.01 4.27 1ulpA13 GLY 86 HA3 -0.04 0.02 0.30 -0.51 4.01 3.79 1ulpA13 THR 87 H 0.04 0.31 0.17 -0.55 8.28 8.25 1ulpA13 THR 87 HA 0.07 0.29 1.12 -0.75 4.39 5.12 1ulpA13 THR 87 HB 0.01 0.05 0.02 -0.04 4.32 4.36 1ulpA13 THR 87 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 1ulpA13 VAL 88 H 0.07 0.36 0.17 -0.55 8.24 8.29 1ulpA13 VAL 88 HA 0.10 0.24 0.85 -0.75 4.13 4.56 1ulpA13 VAL 88 HB 0.28 -0.03 -0.04 -0.04 2.12 2.29 1ulpA13 VAL 88 HG13 0.29 -0.01 -0.49 -0.04 0.97 0.72 1ulpA13 VAL 88 HG23 -0.24 0.00 -0.20 -0.04 0.95 0.47 1ulpA13 LEU 89 H -0.09 0.12 0.24 -0.55 8.37 8.09 1ulpA13 LEU 89 HA -0.19 0.20 0.89 -0.75 4.35 4.50 1ulpA13 LEU 89 HB2 -0.25 -0.18 0.16 -0.04 1.64 1.32 1ulpA13 LEU 89 HB3 -0.21 0.07 0.01 -0.04 1.64 1.48 1ulpA13 LEU 89 HG -0.52 0.07 -0.03 -0.04 1.64 1.12 1ulpA13 LEU 89 HD13 -1.44 0.01 -0.42 -0.04 0.93 -0.96 1ulpA13 LEU 89 HD23 -0.29 0.01 -0.15 -0.04 0.89 0.42 1ulpA13 ASP 90 H -0.06 0.16 0.01 -0.55 8.40 7.95 1ulpA13 ASP 90 HA -0.04 0.18 0.75 -0.75 4.63 4.77 1ulpA13 ASP 90 HB2 -0.01 -0.05 -0.09 -0.04 2.71 2.52 1ulpA13 ASP 90 HB3 -0.00 0.01 0.14 -0.04 2.70 2.81 1ulpA13 THR 91 H -0.06 0.51 0.21 -0.55 8.28 8.39 1ulpA13 THR 91 HA -0.01 0.13 0.60 -0.75 4.39 4.35 1ulpA13 THR 91 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 1ulpA13 THR 91 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 1ulpA13 SER 92 H -0.01 0.16 0.18 -0.55 8.46 8.23 1ulpA13 SER 92 HA -0.08 0.06 1.05 -0.75 4.49 4.76 1ulpA13 SER 92 HB2 -0.10 -0.09 -0.11 -0.04 3.95 3.62 1ulpA13 SER 92 HB3 -0.08 0.21 0.06 -0.04 3.93 4.07 1ulpA13 PRO 93 HA 0.14 0.09 0.38 -0.51 4.44 4.54 1ulpA13 PRO 93 HB2 0.13 0.05 0.08 -0.04 2.28 2.50 1ulpA13 PRO 93 HB3 0.15 0.01 0.01 -0.04 2.02 2.15 1ulpA13 PRO 93 HG2 -0.00 -0.07 -0.07 -0.04 2.03 1.86 1ulpA13 PRO 93 HG3 0.15 0.01 -0.10 -0.04 2.03 2.05 1ulpA13 PRO 93 HD2 -0.15 0.35 -0.35 -0.04 3.68 3.48 1ulpA13 PRO 93 HD3 -0.08 0.00 0.07 -0.04 3.65 3.61 1ulpA13 ALA 94 H 0.01 0.36 0.23 -0.55 8.40 8.46 1ulpA13 ALA 94 HA -0.06 -0.03 0.33 -0.75 4.34 3.83 1ulpA13 ALA 94 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1ulpA13 LEU 95 H -0.07 0.26 0.18 -0.55 8.37 8.20 1ulpA13 LEU 95 HA 0.00 0.23 0.89 -0.75 4.35 4.71 1ulpA13 LEU 95 HB2 -0.06 0.22 0.26 -0.04 1.64 2.01 1ulpA13 LEU 95 HB3 0.01 -0.24 0.31 -0.04 1.64 1.67 1ulpA13 LEU 95 HG 0.03 0.41 -0.47 -0.04 1.64 1.56 1ulpA13 LEU 95 HD13 0.06 -0.06 -0.04 -0.04 0.93 0.85 1ulpA13 LEU 95 HD23 0.05 -0.06 -0.20 -0.04 0.89 0.64 1ulpA13 THR 96 H 0.00 0.05 0.33 -0.55 8.28 8.12 1ulpA13 THR 96 HA -0.02 -0.00 0.01 -0.75 4.39 3.62 1ulpA13 THR 96 HB -0.02 0.17 0.05 -0.04 4.32 4.48 1ulpA13 THR 96 HG23 -0.01 0.07 -0.36 -0.04 1.22 0.87 1ulpA13 SER 97 H -0.00 0.03 0.02 -0.55 8.46 7.95 1ulpA13 SER 97 HA 0.02 0.06 0.30 -0.75 4.49 4.11 1ulpA13 SER 97 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 1ulpA13 SER 97 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 1ulpA13 GLU 98 H -0.01 -0.09 -0.35 -0.55 8.60 7.61 1ulpA13 GLU 98 HA -0.01 0.12 0.55 -0.75 4.29 4.20 1ulpA13 GLU 98 HB2 -0.01 -0.10 -0.03 -0.04 2.09 1.90 1ulpA13 GLU 98 HB3 -0.01 0.14 -0.05 -0.04 1.99 2.02 1ulpA13 GLU 98 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.31 1ulpA13 GLU 98 HG3 -0.01 -0.08 -0.06 -0.04 2.34 2.15 1ulpA13 PRO 99 HA -0.02 0.12 0.33 -0.51 4.44 4.36 1ulpA13 PRO 99 HB2 -0.04 -0.01 -0.08 -0.04 2.28 2.11 1ulpA13 PRO 99 HB3 -0.03 0.05 0.01 -0.04 2.02 2.02 1ulpA13 PRO 99 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.05 1ulpA13 PRO 99 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1ulpA13 PRO 99 HD2 -0.02 0.04 0.16 -0.04 3.68 3.83 1ulpA13 PRO 99 HD3 -0.01 0.16 0.15 -0.04 3.65 3.90 1ulpA13 ARG 100 H -0.03 0.33 -0.01 -0.55 8.46 8.20 1ulpA13 ARG 100 HA -0.05 0.12 0.84 -0.75 4.34 4.49 1ulpA13 ARG 100 HB2 -0.01 0.09 0.18 -0.04 1.90 2.11 1ulpA13 ARG 100 HB3 -0.01 -0.06 0.29 -0.04 1.80 1.97 1ulpA13 ARG 100 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.51 1ulpA13 ARG 100 HG3 -0.02 -0.06 -0.20 -0.04 1.67 1.35 1ulpA13 ARG 100 HD2 -0.01 -0.07 -0.32 -0.04 3.22 2.77 1ulpA13 ARG 100 HD3 0.01 0.06 0.05 -0.04 3.22 3.30 1ulpA13 GLN 101 H -0.08 0.19 -0.06 -0.55 8.47 7.97 1ulpA13 GLN 101 HA -0.21 0.13 0.70 -0.75 4.36 4.22 1ulpA13 GLN 101 HB2 -0.09 -0.02 -0.01 -0.04 2.15 1.99 1ulpA13 GLN 101 HB3 -0.09 -0.03 0.16 -0.04 2.02 2.02 1ulpA13 GLN 101 HG2 -0.12 0.01 -0.23 -0.04 2.40 2.01 1ulpA13 GLN 101 HG3 -0.13 0.04 -0.18 -0.04 2.39 2.08 1ulpA13 GLN 101 HE21 -0.08 0.03 -0.12 -0.04 6.97 6.76 1ulpA13 GLN 101 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.49 1ulpA13 VAL 102 H -0.61 0.48 0.43 -0.55 8.24 7.99 1ulpA13 VAL 102 HA -0.19 0.06 0.67 -0.75 4.13 3.92 1ulpA13 VAL 102 HB -1.41 0.00 0.20 -0.04 2.12 0.88 1ulpA13 VAL 102 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.75 1ulpA13 VAL 102 HG23 -0.13 0.00 -0.07 -0.04 0.95 0.72 1ulpA13 THR 103 H -0.09 0.21 0.21 -0.55 8.28 8.06 1ulpA13 THR 103 HA -0.03 0.38 0.94 -0.75 4.39 4.93 1ulpA13 THR 103 HB -0.04 -0.04 0.05 -0.04 4.32 4.25 1ulpA13 THR 103 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 1ulpA13 GLU 104 H 0.07 0.44 0.31 -0.55 8.60 8.88 1ulpA13 GLU 104 HA 0.04 0.13 0.59 -0.75 4.29 4.30 1ulpA13 GLU 104 HB2 0.11 -0.03 -0.12 -0.04 2.09 2.00 1ulpA13 GLU 104 HB3 0.10 -0.08 0.07 -0.04 1.99 2.04 1ulpA13 GLU 104 HG2 0.03 0.09 0.24 -0.04 2.34 2.66 1ulpA13 GLU 104 HG3 0.03 -0.04 -0.45 -0.04 2.34 1.83 1ulpA13 THR 105 H 0.07 0.20 0.06 -0.55 8.28 8.07 1ulpA13 THR 105 HA 0.01 0.24 0.86 -0.75 4.39 4.74 1ulpA13 THR 105 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1ulpA13 THR 105 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.99 1ulpA13 PHE 106 H 0.19 0.32 0.15 -0.55 8.34 8.45 1ulpA13 PHE 106 HA 0.04 0.13 0.70 -0.75 4.62 4.74 1ulpA13 PHE 106 HB2 0.04 0.12 0.07 -0.04 3.15 3.34 1ulpA13 PHE 106 HB3 0.04 -0.06 0.05 -0.04 3.06 3.05 1ulpA13 PHE 106 HD2 0.06 0.01 -0.24 -0.04 7.28 7.07 1ulpA13 PHE 106 HE2 -0.03 -0.06 -0.12 -0.04 7.38 7.13 1ulpA13 PHE 106 HZ -0.20 0.01 -0.12 -0.04 7.32 6.97 1ulpA13 THR 107 H 0.18 0.15 0.11 -0.55 8.28 8.17 1ulpA13 THR 107 HA -0.04 0.15 0.58 -0.75 4.39 4.33 1ulpA13 THR 107 HB 0.10 -0.05 0.17 -0.04 4.32 4.50 1ulpA13 THR 107 HG23 0.06 -0.00 -0.34 -0.04 1.22 0.89 1ulpA13 ALA 108 H 0.00 0.27 0.13 -0.55 8.40 8.25 1ulpA13 ALA 108 HA 0.47 -0.10 0.22 -0.75 4.34 4.18 1ulpA13 ALA 108 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.28 1ulpA13 SER 109 H 0.21 0.14 0.29 -0.55 8.46 8.56 1ulpA13 SER 109 HA 0.11 0.03 0.52 -0.75 4.49 4.40 1ulpA13 SER 109 HB2 0.08 -0.06 0.18 -0.04 3.95 4.11 1ulpA13 SER 109 HB3 0.11 0.13 0.23 -0.04 3.93 4.36 1ulpA13 ALA 110 H 0.15 0.72 -0.52 -0.55 8.40 8.21 1ulpA13 ALA 110 HA 0.07 0.11 0.33 -0.75 4.34 4.09 1ulpA13 ALA 110 HB3 0.16 -0.04 -0.38 -0.04 1.41 1.11 1ulpA13 THR 111 H -0.04 0.17 -0.12 -0.55 8.28 7.74 1ulpA13 THR 111 HA 0.14 0.11 0.39 -0.75 4.39 4.28 1ulpA13 THR 111 HB -0.02 0.01 0.05 -0.04 4.32 4.31 1ulpA13 THR 111 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 1ulpA13 TYR 112 H 0.34 0.15 -0.28 -0.55 8.29 7.95 1ulpA13 TYR 112 HA -0.03 0.11 0.81 -0.75 4.56 4.71 1ulpA13 TYR 112 HB2 -0.06 -0.10 -0.01 -0.04 3.06 2.86 1ulpA13 TYR 112 HB3 -0.04 0.08 0.02 -0.04 2.98 3.00 1ulpA13 TYR 112 HD2 -0.05 -0.09 -0.30 -0.04 7.15 6.67 1ulpA13 TYR 112 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.60 1ulpA13 PRO 113 HA 0.03 0.10 0.47 -0.51 4.44 4.53 1ulpA13 PRO 113 HB2 -0.01 0.16 0.00 -0.04 2.28 2.40 1ulpA13 PRO 113 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.01 1ulpA13 PRO 113 HG2 -0.04 0.14 -0.38 -0.04 2.03 1.71 1ulpA13 PRO 113 HG3 -0.05 0.05 -0.10 -0.04 2.03 1.89 1ulpA13 PRO 113 HD2 -0.09 -0.08 0.13 -0.04 3.68 3.61 1ulpA13 PRO 113 HD3 -0.05 0.32 -0.17 -0.04 3.65 3.70 1ulpA13 ALA 114 H 0.02 0.12 0.11 -0.55 8.40 8.10 1ulpA13 ALA 114 HA 0.01 0.10 0.91 -0.75 4.34 4.61 1ulpA13 ALA 114 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1ulpA13 THR 115 H -0.01 0.32 -0.24 -0.55 8.28 7.81 1ulpA13 THR 115 HA -0.00 0.12 0.72 -0.75 4.39 4.47 1ulpA13 THR 115 HB -0.01 0.06 0.01 -0.04 4.32 4.34 1ulpA13 THR 115 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.17 1ulpA13 PRO 116 HA -0.01 0.08 0.44 -0.51 4.44 4.43 1ulpA13 PRO 116 HB2 -0.01 -0.02 0.19 -0.04 2.28 2.40 1ulpA13 PRO 116 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1ulpA13 PRO 116 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 1ulpA13 PRO 116 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1ulpA13 PRO 116 HD2 -0.01 0.10 0.12 -0.04 3.68 3.85 1ulpA13 PRO 116 HD3 -0.01 0.14 0.00 -0.04 3.65 3.75 1ulpA13 ALA 117 H -0.02 0.78 0.27 -0.55 8.40 8.89 1ulpA13 ALA 117 HA -0.01 0.06 0.68 -0.75 4.34 4.32 1ulpA13 ALA 117 HB3 -0.01 -0.06 -0.18 -0.04 1.41 1.11 1ulpA13 ALA 118 H -0.01 0.10 0.07 -0.55 8.40 8.02 1ulpA13 ALA 118 HA -0.02 0.12 0.35 -0.75 4.34 4.04 1ulpA13 ALA 118 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.46 1ulpA13 ASP 119 H -0.02 0.04 0.00 -0.55 8.40 7.87 1ulpA13 ASP 119 HA -0.03 0.05 0.35 -0.75 4.63 4.24 1ulpA13 ASP 119 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 1ulpA13 ASP 119 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1ulpA13 ASP 120 H -0.02 -0.11 -0.66 -0.55 8.40 7.06 1ulpA13 ASP 120 HA -0.04 0.17 0.86 -0.75 4.63 4.87 1ulpA13 ASP 120 HB2 -0.02 -0.15 0.02 -0.04 2.71 2.53 1ulpA13 ASP 120 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 1ulpA13 PRO 121 HA -0.03 0.14 0.62 -0.51 4.44 4.65 1ulpA13 PRO 121 HB2 -0.08 -0.01 0.09 -0.04 2.28 2.24 1ulpA13 PRO 121 HB3 -0.07 0.05 0.33 -0.04 2.02 2.29 1ulpA13 PRO 121 HG2 -0.11 -0.07 -0.05 -0.04 2.03 1.77 1ulpA13 PRO 121 HG3 -0.14 -0.09 0.10 -0.04 2.03 1.86 1ulpA13 PRO 121 HD2 -0.06 0.02 0.18 -0.04 3.68 3.77 1ulpA13 PRO 121 HD3 -0.07 0.35 -0.24 -0.04 3.65 3.65 1ulpA13 GLU 122 H -0.04 0.39 0.22 -0.55 8.60 8.62 1ulpA13 GLU 122 HA -0.02 0.16 0.65 -0.75 4.29 4.33 1ulpA13 GLU 122 HB2 0.00 0.13 0.17 -0.04 2.09 2.34 1ulpA13 GLU 122 HB3 -0.01 0.08 -0.52 -0.04 1.99 1.50 1ulpA13 GLU 122 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 1ulpA13 GLU 122 HG3 -0.01 -0.07 -0.17 -0.04 2.34 2.05 1ulpA13 GLY 123 H 0.04 0.50 0.15 -0.55 8.43 8.58 1ulpA13 GLY 123 HA2 -0.13 -0.10 0.95 -0.51 4.01 4.22 1ulpA13 GLY 123 HA3 0.11 -0.05 0.40 -0.51 4.01 3.96 1ulpA13 GLN 124 H 0.15 0.41 0.33 -0.55 8.47 8.81 1ulpA13 GLN 124 HA 0.02 0.16 0.70 -0.75 4.36 4.48 1ulpA13 GLN 124 HB2 -0.06 0.05 0.05 -0.04 2.15 2.15 1ulpA13 GLN 124 HB3 -0.02 -0.06 -0.15 -0.04 2.02 1.75 1ulpA13 GLN 124 HG2 0.01 0.03 -0.11 -0.04 2.40 2.29 1ulpA13 GLN 124 HG3 0.03 -0.03 -0.21 -0.04 2.39 2.14 1ulpA13 GLN 124 HE21 0.02 0.01 -0.39 -0.04 6.97 6.57 1ulpA13 GLN 124 HE22 0.04 -0.03 -0.10 -0.04 7.69 7.55 1ulpA13 ILE 125 H -0.10 0.31 0.27 -0.55 8.25 8.18 1ulpA13 ILE 125 HA -0.01 0.15 1.08 -0.75 4.18 4.64 1ulpA13 ILE 125 HB -0.20 -0.02 0.13 -0.04 1.89 1.76 1ulpA13 ILE 125 HG12 0.03 0.05 0.00 -0.04 1.49 1.53 1ulpA13 ILE 125 HG13 -0.02 -0.02 -0.32 -0.04 1.21 0.81 1ulpA13 ILE 125 HG23 0.32 0.01 -0.12 -0.04 0.93 1.10 1ulpA13 ILE 125 HD13 0.25 0.00 -0.09 -0.04 0.88 1.00 1ulpA13 ALA 126 H -0.11 0.44 0.21 -0.55 8.40 8.39 1ulpA13 ALA 126 HA 0.12 0.21 1.01 -0.75 4.34 4.91 1ulpA13 ALA 126 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 1ulpA13 PHE 127 H 0.31 0.50 0.23 -0.55 8.34 8.83 1ulpA13 PHE 127 HA 0.06 0.14 0.98 -0.75 4.62 5.05 1ulpA13 PHE 127 HB2 0.11 0.27 0.36 -0.04 3.15 3.85 1ulpA13 PHE 127 HB3 0.05 -0.06 0.10 -0.04 3.06 3.10 1ulpA13 PHE 127 HD2 0.14 0.05 -0.18 -0.04 7.28 7.26 1ulpA13 PHE 127 HE2 0.19 0.00 -0.11 -0.04 7.38 7.43 1ulpA13 PHE 127 HZ -0.37 -0.00 -0.09 -0.04 7.32 6.81 1ulpA13 GLN 128 H 0.09 0.62 0.16 -0.55 8.47 8.80 1ulpA13 GLN 128 HA 0.25 0.14 0.66 -0.75 4.36 4.66 1ulpA13 GLN 128 HB2 0.20 0.04 0.39 -0.04 2.15 2.74 1ulpA13 GLN 128 HB3 0.22 0.01 0.16 -0.04 2.02 2.36 1ulpA13 GLN 128 HG2 0.13 -0.04 -0.15 -0.04 2.40 2.31 1ulpA13 GLN 128 HG3 0.07 0.13 0.01 -0.04 2.39 2.56 1ulpA13 GLN 128 HE21 0.08 0.06 0.01 -0.04 6.97 7.08 1ulpA13 GLN 128 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 1ulpA13 LEU 129 H 0.25 0.37 0.31 -0.55 8.37 8.75 1ulpA13 LEU 129 HA 0.44 0.01 0.48 -0.75 4.35 4.53 1ulpA13 LEU 129 HB2 0.16 -0.01 -0.57 -0.04 1.64 1.18 1ulpA13 LEU 129 HB3 0.36 -0.09 -0.01 -0.04 1.64 1.86 1ulpA13 LEU 129 HG 0.17 0.01 -0.17 -0.04 1.64 1.61 1ulpA13 LEU 129 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.82 1ulpA13 LEU 129 HD23 0.22 0.00 -0.37 -0.04 0.89 0.70 1ulpA13 GLY 130 H 0.38 0.25 -0.74 -0.55 8.43 7.77 1ulpA13 GLY 130 HA2 0.12 -0.02 0.96 -0.51 4.01 4.56 1ulpA13 GLY 130 HA3 0.12 0.03 0.35 -0.51 4.01 3.99 1ulpA13 GLY 131 H 0.21 0.31 -0.36 -0.55 8.43 8.04 1ulpA13 GLY 131 HA2 0.07 -0.18 0.11 -0.51 4.01 3.50 1ulpA13 GLY 131 HA3 -0.15 0.18 0.49 -0.51 4.01 4.02 1ulpA13 PHE 132 H 0.13 0.08 -0.08 -0.55 8.34 7.92 1ulpA13 PHE 132 HA -0.08 0.17 0.44 -0.75 4.62 4.39 1ulpA13 PHE 132 HB2 -0.04 -0.12 -0.38 -0.04 3.15 2.57 1ulpA13 PHE 132 HB3 -0.27 -0.13 -0.24 -0.04 3.06 2.38 1ulpA13 PHE 132 HD2 0.04 -0.17 -0.19 -0.04 7.28 6.92 1ulpA13 PHE 132 HE2 0.03 0.07 0.10 -0.04 7.38 7.55 1ulpA13 PHE 132 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 1ulpA13 SER 133 H -1.10 0.08 0.03 -0.55 8.46 6.92 1ulpA13 SER 133 HA -0.37 0.17 0.59 -0.75 4.49 4.12 1ulpA13 SER 133 HB2 -1.08 -0.02 -0.11 -0.04 3.95 2.69 1ulpA13 SER 133 HB3 -3.72 -0.02 -0.00 -0.04 3.93 0.15 1ulpA13 ALA 134 H -0.09 0.09 0.06 -0.55 8.40 7.91 1ulpA13 ALA 134 HA 0.09 0.11 0.60 -0.75 4.34 4.38 1ulpA13 ALA 134 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1ulpA13 ASP 135 H 0.08 0.06 0.10 -0.55 8.40 8.09 1ulpA13 ASP 135 HA 0.11 -0.00 0.35 -0.75 4.63 4.33 1ulpA13 ASP 135 HB2 0.11 0.00 -0.04 -0.04 2.71 2.74 1ulpA13 ASP 135 HB3 0.09 0.07 0.06 -0.04 2.70 2.88 1ulpA13 ALA 136 H 0.10 0.04 0.17 -0.55 8.40 8.17 1ulpA13 ALA 136 HA 0.05 0.06 0.18 -0.75 4.34 3.88 1ulpA13 ALA 136 HB3 0.00 0.00 0.17 -0.04 1.41 1.55 1ulpA13 TRP 137 H -0.18 0.22 0.05 -0.55 7.97 7.51 1ulpA13 TRP 137 HA 0.01 0.15 0.76 -0.75 4.62 4.79 1ulpA13 TRP 137 HB2 0.01 -0.21 0.08 -0.04 3.23 3.06 1ulpA13 TRP 137 HB3 0.02 0.14 -0.27 -0.04 3.23 3.07 1ulpA13 TRP 137 HD1 -0.00 0.20 0.11 -0.04 7.22 7.49 1ulpA13 TRP 137 HE1 0.02 0.01 -0.19 -0.04 10.20 9.99 1ulpA13 TRP 137 HE3 0.03 0.38 -0.27 -0.04 7.59 7.69 1ulpA13 TRP 137 HZ2 0.12 0.07 -0.12 -0.04 7.44 7.47 1ulpA13 TRP 137 HZ3 0.03 0.06 -0.03 -0.04 7.13 7.15 1ulpA13 TRP 137 HH2 0.08 -0.12 -0.03 -0.04 7.19 7.09 1ulpA13 THR 138 H 0.49 0.07 0.24 -0.55 8.28 8.54 1ulpA13 THR 138 HA -0.23 -0.04 0.67 -0.75 4.39 4.04 1ulpA13 THR 138 HB 0.03 -0.16 -0.23 -0.04 4.32 3.92 1ulpA13 THR 138 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1ulpA13 LEU 139 H -0.02 0.35 0.25 -0.55 8.37 8.41 1ulpA13 LEU 139 HA 0.08 0.13 0.77 -0.75 4.35 4.57 1ulpA13 LEU 139 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 1ulpA13 LEU 139 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.50 1ulpA13 LEU 139 HG 0.14 0.09 -0.04 -0.04 1.64 1.79 1ulpA13 LEU 139 HD13 0.42 0.01 -0.34 -0.04 0.93 0.98 1ulpA13 LEU 139 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1ulpA13 CYS 140 H -0.00 0.04 0.03 -0.55 8.50 8.02 1ulpA13 CYS 140 HA -0.05 0.33 0.89 -0.75 4.58 5.00 1ulpA13 CYS 140 HB2 -0.01 0.13 0.27 -0.04 2.97 3.31 1ulpA13 CYS 140 HB3 -0.02 0.04 -0.00 -0.04 2.97 2.94 1ulpA13 LEU 141 H -0.13 0.40 0.17 -0.55 8.37 8.26 1ulpA13 LEU 141 HA -0.14 0.42 0.54 -0.75 4.35 4.41 1ulpA13 LEU 141 HB2 -0.44 0.01 0.03 -0.04 1.64 1.20 1ulpA13 LEU 141 HB3 -0.49 -0.07 0.04 -0.04 1.64 1.08 1ulpA13 LEU 141 HG -0.24 -0.14 -0.37 -0.04 1.64 0.85 1ulpA13 LEU 141 HD13 -0.59 0.02 -0.07 -0.04 0.93 0.25 1ulpA13 LEU 141 HD23 -0.48 -0.00 -0.13 -0.04 0.89 0.24 1ulpA13 ASP 142 H -0.49 0.08 0.16 -0.55 8.40 7.61 1ulpA13 ASP 142 HA -1.43 -0.01 0.35 -0.75 4.63 2.78 1ulpA13 ASP 142 HB2 -0.21 0.05 0.10 -0.04 2.71 2.61 1ulpA13 ASP 142 HB3 -0.18 0.23 0.26 -0.04 2.70 2.96 1ulpA13 ASP 143 H -0.37 0.20 0.12 -0.55 8.40 7.80 1ulpA13 ASP 143 HA -0.09 0.06 0.23 -0.75 4.63 4.07 1ulpA13 ASP 143 HB2 -0.11 -0.01 -0.12 -0.04 2.71 2.42 1ulpA13 ASP 143 HB3 -0.12 0.09 -0.01 -0.04 2.70 2.62 1ulpA13 VAL 144 H -0.18 0.13 -0.03 -0.55 8.24 7.61 1ulpA13 VAL 144 HA 0.04 0.50 0.95 -0.75 4.13 4.87 1ulpA13 VAL 144 HB 0.36 -0.02 0.16 -0.04 2.12 2.59 1ulpA13 VAL 144 HG13 0.40 -0.01 -0.07 -0.04 0.97 1.26 1ulpA13 VAL 144 HG23 -0.79 0.02 -0.15 -0.04 0.95 -0.02 1ulpA13 ALA 145 H 0.11 0.36 0.31 -0.55 8.40 8.63 1ulpA13 ALA 145 HA 0.14 0.16 0.75 -0.75 4.34 4.63 1ulpA13 ALA 145 HB3 0.07 -0.01 -0.08 -0.04 1.41 1.35 1ulpA13 LEU 146 H 0.11 0.14 0.08 -0.55 8.37 8.16 1ulpA13 LEU 146 HA 0.15 0.31 0.62 -0.75 4.35 4.68 1ulpA13 LEU 146 HB2 0.17 0.09 -0.28 -0.04 1.64 1.58 1ulpA13 LEU 146 HB3 0.13 -0.11 0.04 -0.04 1.64 1.67 1ulpA13 LEU 146 HG 0.26 0.13 -0.21 -0.04 1.64 1.77 1ulpA13 LEU 146 HD13 0.29 -0.02 -0.21 -0.04 0.93 0.96 1ulpA13 LEU 146 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.76 1ulpA13 ASP 147 H 0.08 0.15 0.15 -0.55 8.40 8.24 1ulpA13 ASP 147 HA 0.06 0.27 0.92 -0.75 4.63 5.13 1ulpA13 ASP 147 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 1ulpA13 ASP 147 HB3 -0.04 -0.07 0.11 -0.04 2.70 2.66 1ulpA13 SER 148 H -0.11 0.15 0.06 -0.55 8.46 8.01 1ulpA13 SER 148 HA -0.61 0.32 0.76 -0.75 4.49 4.20 1ulpA13 SER 148 HB2 -0.57 0.05 0.17 -0.04 3.95 3.56 1ulpA13 SER 148 HB3 -0.51 0.05 -0.18 -0.04 3.93 3.25 1ulpA13 GLU 149 H -0.22 0.01 -0.09 -0.55 8.60 7.75 1ulpA13 GLU 149 HA -0.09 0.08 0.43 -0.75 4.29 3.96 1ulpA13 GLU 149 HB2 -0.10 -0.08 0.06 -0.04 2.09 1.93 1ulpA13 GLU 149 HB3 -0.09 0.09 -0.01 -0.04 1.99 1.94 1ulpA13 GLU 149 HG2 -0.06 0.00 0.13 -0.04 2.34 2.38 1ulpA13 GLU 149 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.26 1ulpA13 VAL 150 H -0.06 0.12 0.16 -0.55 8.24 7.91 1ulpA13 VAL 150 HA -0.07 0.21 0.84 -0.75 4.13 4.36 1ulpA13 VAL 150 HB -0.06 0.07 -0.13 -0.04 2.12 1.96 1ulpA13 VAL 150 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.77 1ulpA13 VAL 150 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1ulpA13 GLU 151 H -0.04 0.20 0.11 -0.55 8.60 8.33 1ulpA13 GLU 151 HA -0.03 0.09 0.81 -0.75 4.29 4.41 1ulpA13 GLU 151 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.05 1ulpA13 GLU 151 HB3 -0.02 0.05 0.18 -0.04 1.99 2.16 1ulpA13 GLU 151 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1ulpA13 GLU 151 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1ulpA13 LEU 152 H -0.02 0.15 0.05 -0.55 8.37 8.00 1ulpA13 LEU 152 HA -0.02 0.08 0.15 -0.75 4.35 3.82 1ulpA13 LEU 152 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.70 1ulpA13 LEU 152 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 1ulpA13 LEU 152 HG -0.01 0.02 0.02 -0.04 1.64 1.63 1ulpA13 LEU 152 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1ulpA13 LEU 152 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86