============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 1 0.840 9.638 3.885 24.235 -99.200 -91.000 PHE 7 1.000 11.477 8.894 23.668 -99.200 -91.000 TRP 11 1.040 15.380 11.856 25.005 -99.200 -91.000 TRP6 11 1.020 16.930 10.587 23.755 -99.200 -91.000 TYR 13 0.840 19.154 6.296 33.993 -99.200 -91.000 HIS 37 0.900 39.957 -0.710 14.636 -99.200 -91.000 TRP 38 1.040 34.922 5.619 13.812 -99.200 -91.000 TRP6 38 1.020 32.665 6.003 14.394 -99.200 -91.000 TRP 45 1.040 30.403 15.595 15.298 -99.200 -91.000 TRP6 45 1.020 29.409 17.406 16.435 -99.200 -91.000 HIS 46 0.900 27.733 7.174 14.876 -99.200 -91.000 PHE 62 1.000 15.338 17.064 15.891 -99.200 -91.000 TYR 69 0.840 36.321 12.838 8.706 -99.200 -91.000 TYR 82 0.840 23.436 14.092 24.128 -99.200 -91.000 PHE 89 1.000 13.884 13.777 20.120 -99.200 -91.000 TRP 97 1.040 5.510 13.373 16.541 -99.200 -91.000 TRP6 97 1.020 7.054 11.591 16.666 -99.200 -91.000 PHE 108 1.000 16.080 3.433 11.085 -99.200 -91.000 PHE 109 1.000 18.472 5.712 8.074 -99.200 -91.000 PHE 117 1.000 11.331 6.010 12.171 -99.200 -91.000 HIS 123 0.900 23.377 5.030 16.973 -99.200 -91.000 HIS 126 0.900 27.191 -0.565 20.059 -99.200 -91.000 HIS 127 0.900 27.974 3.997 18.447 -99.200 -91.000 TYR 144 0.840 21.472 1.654 31.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3di5A1 TYR 2 HA 0.07 -0.10 0.18 -0.75 4.56 3.96 3di5A1 TYR 2 HB2 0.06 0.02 0.04 -0.04 3.06 3.14 3di5A1 TYR 2 HB3 0.13 -0.06 -0.08 -0.04 2.98 2.92 3di5A1 TYR 2 HD2 0.13 -0.02 -0.04 -0.04 7.15 7.18 3di5A1 TYR 2 HE2 0.18 0.06 0.01 -0.04 6.85 7.05 3di5A1 GLN 3 H 0.09 0.07 0.08 -0.55 8.47 8.18 3di5A1 GLN 3 HA 0.05 0.14 0.40 -0.75 4.36 4.19 3di5A1 THR 4 H 0.16 0.09 -0.14 -0.55 8.28 7.83 3di5A1 THR 4 HA 0.07 0.26 1.01 -0.75 4.39 4.98 3di5A1 THR 4 HB 0.06 0.14 -0.13 -0.04 4.32 4.35 3di5A1 THR 4 HG23 0.10 -0.09 0.00 -0.04 1.22 1.19 3di5A1 ILE 5 H 0.08 0.15 0.11 -0.55 8.25 8.05 3di5A1 ILE 5 HA 0.14 0.19 0.44 -0.75 4.18 4.19 3di5A1 ILE 5 HB 0.07 -0.08 0.08 -0.04 1.89 1.92 3di5A1 ILE 5 HG12 0.09 -0.15 -0.28 -0.04 1.49 1.10 3di5A1 ILE 5 HG13 0.12 0.19 -0.29 -0.04 1.21 1.19 3di5A1 ILE 5 HG23 0.07 0.05 -0.20 -0.04 0.93 0.80 3di5A1 ILE 5 HD13 0.20 0.04 -0.18 -0.04 0.88 0.89 3di5A1 GLU 6 H 0.08 0.10 -0.03 -0.55 8.60 8.20 3di5A1 GLU 6 HA 0.06 0.14 0.43 -0.75 4.29 4.18 3di5A1 GLU 6 HB2 0.06 -0.04 0.05 -0.04 2.09 2.11 3di5A1 GLU 6 HB3 0.05 0.06 0.00 -0.04 1.99 2.06 3di5A1 GLU 6 HG2 0.04 -0.05 0.05 -0.04 2.34 2.35 3di5A1 GLU 6 HG3 0.03 0.05 0.02 -0.04 2.34 2.41 3di5A1 GLY 7 H 0.12 0.00 -0.39 -0.55 8.43 7.61 3di5A1 GLY 7 HA2 0.11 0.08 0.40 -0.51 4.01 4.10 3di5A1 GLY 7 HA3 0.17 0.02 0.24 -0.51 4.01 3.93 3di5A1 PHE 8 H 0.25 0.38 -0.25 -0.55 8.34 8.16 3di5A1 PHE 8 HA -0.04 0.06 0.52 -0.75 4.62 4.41 3di5A1 PHE 8 HB2 -0.39 0.04 0.10 -0.04 3.15 2.86 3di5A1 PHE 8 HB3 -0.09 0.12 0.16 -0.04 3.06 3.20 3di5A1 PHE 8 HD2 -0.64 0.02 -0.02 -0.04 7.28 6.60 3di5A1 PHE 8 HE2 -0.36 0.06 -0.01 -0.04 7.38 7.03 3di5A1 PHE 8 HZ -0.83 0.05 -0.02 -0.04 7.32 6.48 3di5A1 LEU 9 H 0.09 0.40 -0.16 -0.55 8.37 8.16 3di5A1 LEU 9 HA -0.12 0.03 0.39 -0.75 4.35 3.90 3di5A1 LEU 9 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 3di5A1 LEU 9 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 3di5A1 LEU 9 HG 0.13 0.16 0.04 -0.04 1.64 1.93 3di5A1 LEU 9 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 3di5A1 LEU 9 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3di5A1 GLN 10 H 0.04 0.43 -0.24 -0.55 8.47 8.15 3di5A1 GLN 10 HA 0.04 0.04 0.54 -0.75 4.36 4.22 3di5A1 SER 11 H 0.05 0.35 -0.14 -0.55 8.46 8.17 3di5A1 SER 11 HA 0.10 0.04 0.60 -0.75 4.49 4.48 3di5A1 TRP 12 H -0.18 0.80 0.09 -0.55 7.97 8.14 3di5A1 TRP 12 HA -0.16 0.02 0.34 -0.75 4.62 4.07 3di5A1 TRP 12 HB2 -1.44 0.07 0.07 -0.04 3.23 1.88 3di5A1 TRP 12 HB3 -0.50 -0.02 0.10 -0.04 3.23 2.77 3di5A1 TRP 12 HD1 -0.12 -0.01 -0.09 -0.04 7.22 6.96 3di5A1 TRP 12 HE1 0.12 0.02 -0.01 -0.04 10.20 10.29 3di5A1 TRP 12 HE3 0.04 -0.01 0.00 -0.04 7.59 7.58 3di5A1 TRP 12 HZ2 0.11 0.02 -0.01 -0.04 7.44 7.53 3di5A1 TRP 12 HZ3 0.19 0.02 -0.13 -0.04 7.13 7.17 3di5A1 TRP 12 HH2 0.14 0.07 -0.07 -0.04 7.19 7.29 3di5A1 THR 13 H 0.00 0.61 -0.24 -0.55 8.28 8.11 3di5A1 THR 13 HA -0.17 -0.00 0.45 -0.75 4.39 3.91 3di5A1 THR 13 HB 0.01 0.07 0.15 -0.04 4.32 4.50 3di5A1 THR 13 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 3di5A1 TYR 14 H 0.10 0.38 -0.19 -0.55 8.29 8.03 3di5A1 TYR 14 HA -0.07 0.01 0.49 -0.75 4.56 4.23 3di5A1 TYR 14 HB2 -0.00 0.00 0.14 -0.04 3.06 3.16 3di5A1 TYR 14 HB3 0.01 0.15 0.15 -0.04 2.98 3.26 3di5A1 TYR 14 HD2 0.02 0.03 -0.14 -0.04 7.15 7.01 3di5A1 TYR 14 HE2 -0.17 0.00 -0.02 -0.04 6.85 6.63 3di5A1 GLU 15 H -0.00 0.40 -0.18 -0.55 8.60 8.27 3di5A1 GLU 15 HA -0.04 0.04 0.45 -0.75 4.29 3.98 3di5A1 GLU 15 HB2 -0.32 0.08 0.15 -0.04 2.09 1.96 3di5A1 GLU 15 HB3 -0.11 -0.00 -0.00 -0.04 1.99 1.84 3di5A1 GLU 15 HG2 0.20 0.20 0.02 -0.04 2.34 2.71 3di5A1 GLU 15 HG3 0.26 -0.05 -0.03 -0.04 2.34 2.48 3di5A1 THR 16 H -0.57 0.65 -0.02 -0.55 8.28 7.80 3di5A1 THR 16 HA -0.23 0.06 0.44 -0.75 4.39 3.91 3di5A1 THR 16 HB -0.22 -0.04 0.01 -0.04 4.32 4.04 3di5A1 THR 16 HG23 -1.39 0.05 0.04 -0.04 1.22 -0.13 3di5A1 GLU 17 H -0.23 0.57 -0.06 -0.55 8.60 8.34 3di5A1 GLU 17 HA -0.11 -0.01 0.43 -0.75 4.29 3.84 3di5A1 GLU 17 HB2 -0.23 0.09 0.18 -0.04 2.09 2.09 3di5A1 GLU 17 HB3 -0.16 -0.04 -0.01 -0.04 1.99 1.74 3di5A1 GLU 17 HG2 -0.09 -0.06 0.04 -0.04 2.34 2.20 3di5A1 GLU 17 HG3 -0.11 0.12 0.11 -0.04 2.34 2.42 3di5A1 SER 18 H -0.35 0.46 -0.21 -0.55 8.46 7.81 3di5A1 SER 18 HA -0.26 0.01 0.42 -0.75 4.49 3.91 3di5A1 SER 18 HB2 -0.59 -0.08 0.14 -0.04 3.95 3.38 3di5A1 SER 18 HB3 -0.38 0.14 0.20 -0.04 3.93 3.85 3di5A1 THR 19 H -0.20 0.41 -0.18 -0.55 8.28 7.76 3di5A1 THR 19 HA -0.20 0.07 0.44 -0.75 4.39 3.95 3di5A1 THR 19 HB -0.28 -0.01 0.15 -0.04 4.32 4.14 3di5A1 THR 19 HG23 -0.53 -0.02 -0.04 -0.04 1.22 0.59 3di5A1 GLN 20 H -0.11 0.62 -0.07 -0.55 8.47 8.35 3di5A1 GLN 20 HA -0.10 -0.02 0.38 -0.75 4.36 3.86 3di5A1 GLN 20 HB2 0.13 0.01 0.09 -0.04 2.15 2.34 3di5A1 GLN 20 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 3di5A1 GLN 20 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.28 3di5A1 GLN 20 HG3 0.01 -0.02 -0.14 -0.04 2.39 2.19 3di5A1 GLN 20 HE21 0.11 0.29 0.06 -0.04 6.97 7.39 3di5A1 GLN 20 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 3di5A1 LYS 21 H -0.11 0.49 -0.25 -0.55 8.42 7.99 3di5A1 LYS 21 HA -0.06 -0.06 0.32 -0.75 4.32 3.77 3di5A1 LYS 21 HB2 -0.12 0.26 0.15 -0.04 1.87 2.12 3di5A1 LYS 21 HB3 -0.08 -0.08 0.13 -0.04 1.79 1.72 3di5A1 LYS 21 HG2 -0.07 -0.12 0.03 -0.04 1.46 1.27 3di5A1 LYS 21 HG3 -0.10 0.26 0.06 -0.04 1.46 1.63 3di5A1 LYS 21 HD2 -0.08 -0.07 0.02 -0.04 1.69 1.52 3di5A1 LYS 21 HD3 -0.09 -0.09 -0.04 -0.04 1.68 1.41 3di5A1 LYS 21 HE2 -0.18 0.04 -0.06 -0.04 2.99 2.74 3di5A1 LYS 21 HE3 -0.12 0.09 0.03 -0.04 2.99 2.94 3di5A1 LEU 23 HA -0.04 -0.12 0.32 -0.75 4.35 3.75 3di5A1 LEU 23 HB2 -0.10 0.11 0.12 -0.04 1.64 1.74 3di5A1 LEU 23 HB3 -0.02 -0.19 -0.02 -0.04 1.64 1.37 3di5A1 LEU 23 HG -0.23 0.22 0.07 -0.04 1.64 1.66 3di5A1 LEU 23 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.51 3di5A1 LEU 23 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.78 3di5A1 ASP 24 H -0.04 0.60 -1.15 -0.55 8.40 7.26 3di5A1 ASP 24 HA -0.01 -0.07 0.42 -0.75 4.63 4.22 3di5A1 ASP 24 HB2 -0.03 0.18 0.15 -0.04 2.71 2.96 3di5A1 ASP 24 HB3 -0.02 -0.13 0.07 -0.04 2.70 2.58 3di5A1 VAL 25 H -0.03 0.29 0.08 -0.55 8.24 8.03 3di5A1 VAL 25 HA -0.02 0.06 0.62 -0.75 4.13 4.03 3di5A1 VAL 25 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 3di5A1 VAL 25 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 3di5A1 VAL 25 HG23 -0.03 0.10 0.08 -0.04 0.95 1.05 3di5A1 LEU 26 H -0.02 0.31 -0.31 -0.55 8.37 7.80 3di5A1 LEU 26 HA -0.01 -0.01 0.26 -0.75 4.35 3.83 3di5A1 LEU 26 HB2 -0.01 0.26 0.12 -0.04 1.64 1.96 3di5A1 LEU 26 HB3 -0.01 -0.10 -0.05 -0.04 1.64 1.44 3di5A1 LEU 26 HG -0.01 -0.08 -0.08 -0.04 1.64 1.43 3di5A1 LEU 26 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.79 3di5A1 LEU 26 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 3di5A1 THR 27 H -0.01 0.10 0.20 -0.55 8.28 8.02 3di5A1 THR 27 HA -0.02 0.22 0.86 -0.75 4.39 4.71 3di5A1 THR 27 HB -0.01 -0.11 0.19 -0.04 4.32 4.34 3di5A1 THR 27 HG23 -0.01 0.09 -0.01 -0.04 1.22 1.25 3di5A1 ASP 28 H -0.02 0.20 0.20 -0.55 8.40 8.23 3di5A1 ASP 28 HA -0.04 0.08 0.48 -0.75 4.63 4.40 3di5A1 ASP 28 HB2 -0.03 -0.01 0.20 -0.04 2.71 2.83 3di5A1 ASP 28 HB3 -0.04 0.14 0.12 -0.04 2.70 2.88 3di5A1 GLU 29 H -0.02 0.07 -0.08 -0.55 8.60 8.02 3di5A1 GLU 29 HA -0.02 0.10 0.42 -0.75 4.29 4.04 3di5A1 GLU 29 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.13 3di5A1 GLU 29 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3di5A1 SER 30 H -0.01 0.04 -0.26 -0.55 8.46 7.69 3di5A1 SER 30 HA -0.00 0.12 0.36 -0.75 4.49 4.21 3di5A1 SER 30 HB2 -0.00 0.08 0.04 -0.04 3.95 4.03 3di5A1 SER 30 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 3di5A1 LEU 31 H -0.02 0.31 -0.44 -0.55 8.37 7.68 3di5A1 LEU 31 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3di5A1 LEU 31 HB2 -0.04 0.24 0.09 -0.04 1.64 1.88 3di5A1 LEU 31 HB3 -0.05 -0.09 0.06 -0.04 1.64 1.52 3di5A1 LEU 31 HG -0.03 0.15 0.05 -0.04 1.64 1.76 3di5A1 LEU 31 HD13 -0.08 0.02 -0.24 -0.04 0.93 0.59 3di5A1 LEU 31 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 3di5A1 SER 32 H -0.01 0.47 -0.28 -0.55 8.46 8.09 3di5A1 SER 32 HA -0.01 0.04 0.57 -0.75 4.49 4.33 3di5A1 SER 32 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 3di5A1 SER 32 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.95 3di5A1 GLN 33 H 0.01 0.48 -0.33 -0.55 8.47 8.08 3di5A1 GLN 33 HA 0.02 0.02 0.36 -0.75 4.36 4.01 3di5A1 GLN 33 HB2 0.01 0.00 0.18 -0.04 2.15 2.31 3di5A1 GLN 33 HB3 0.02 -0.05 0.18 -0.04 2.02 2.13 3di5A1 GLN 33 HG2 0.02 0.19 -0.02 -0.04 2.40 2.54 3di5A1 GLN 33 HG3 0.03 0.03 -0.18 -0.04 2.39 2.23 3di5A1 GLN 33 HE21 0.01 0.01 -0.06 -0.04 6.97 6.90 3di5A1 GLN 33 HE22 0.02 0.04 -0.06 -0.04 7.69 7.65 3di5A1 GLU 34 H 0.04 0.14 0.20 -0.55 8.60 8.43 3di5A1 GLU 34 HA 0.09 0.17 0.78 -0.75 4.29 4.57 3di5A1 ILE 35 H 0.13 0.61 0.25 -0.55 8.25 8.69 3di5A1 ILE 35 HA 0.03 0.08 0.58 -0.75 4.18 4.11 3di5A1 ILE 35 HB 0.09 -0.08 0.10 -0.04 1.89 1.96 3di5A1 ILE 35 HG12 0.05 0.02 0.04 -0.04 1.49 1.57 3di5A1 ILE 35 HG13 0.15 0.13 0.07 -0.04 1.21 1.51 3di5A1 ILE 35 HG23 -0.15 -0.01 -0.18 -0.04 0.93 0.55 3di5A1 ILE 35 HD13 0.08 -0.04 0.02 -0.04 0.88 0.91 3di5A1 ALA 36 H 0.13 0.24 -0.08 -0.55 8.40 8.14 3di5A1 ALA 36 HA 0.05 0.11 0.28 -0.75 4.34 4.03 3di5A1 ALA 36 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 3di5A1 PRO 37 HA 0.08 0.01 0.62 -0.51 4.44 4.64 3di5A1 PRO 37 HB2 0.06 0.03 0.11 -0.04 2.28 2.43 3di5A1 PRO 37 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 3di5A1 PRO 37 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 3di5A1 PRO 37 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 3di5A1 PRO 37 HD2 0.08 0.11 0.19 -0.04 3.68 4.02 3di5A1 PRO 37 HD3 0.06 0.16 0.16 -0.04 3.65 3.98 3di5A1 GLY 38 H 0.06 0.14 0.24 -0.55 8.43 8.32 3di5A1 GLY 38 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 3di5A1 GLY 38 HA3 -0.06 0.10 0.50 -0.51 4.01 4.04 3di5A1 HIS 39 H 0.17 0.39 -0.09 -0.55 8.41 8.33 3di5A1 HIS 39 HA 0.11 0.17 0.86 -0.75 4.63 5.02 3di5A1 HIS 39 HB2 0.07 -0.00 0.00 -0.04 3.26 3.29 3di5A1 HIS 39 HB3 0.08 -0.05 0.11 -0.04 3.20 3.30 3di5A1 HIS 39 HD2 -0.05 -0.03 -0.00 -0.04 6.97 6.83 3di5A1 HIS 39 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 3di5A1 TRP 40 H 0.41 0.11 0.15 -0.55 7.97 8.09 3di5A1 TRP 40 HA 0.07 0.03 0.48 -0.75 4.62 4.44 3di5A1 TRP 40 HB2 0.08 -0.01 0.15 -0.04 3.23 3.41 3di5A1 TRP 40 HB3 0.06 0.12 0.01 -0.04 3.23 3.38 3di5A1 TRP 40 HD1 0.05 -0.02 -0.04 -0.04 7.22 7.16 3di5A1 TRP 40 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 3di5A1 TRP 40 HE3 0.02 0.01 -0.06 -0.04 7.59 7.51 3di5A1 TRP 40 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.28 3di5A1 TRP 40 HZ3 -0.33 0.05 -0.03 -0.04 7.13 6.78 3di5A1 TRP 40 HH2 -0.88 0.01 -0.02 -0.04 7.19 6.25 3di5A1 THR 41 H 0.07 0.04 0.23 -0.55 8.28 8.07 3di5A1 THR 41 HA 0.11 0.31 0.91 -0.75 4.39 4.97 3di5A1 THR 41 HB 0.02 0.21 0.11 -0.04 4.32 4.62 3di5A1 THR 41 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 3di5A1 LEU 42 H 0.05 0.66 0.24 -0.55 8.37 8.77 3di5A1 LEU 42 HA 0.08 0.05 0.50 -0.75 4.35 4.23 3di5A1 LEU 42 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 3di5A1 LEU 42 HB3 0.02 0.08 0.18 -0.04 1.64 1.88 3di5A1 LEU 42 HG 0.01 -0.08 -0.26 -0.04 1.64 1.27 3di5A1 LEU 42 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 3di5A1 LEU 42 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 3di5A1 GLY 43 H -0.00 0.60 0.11 -0.55 8.43 8.59 3di5A1 GLY 43 HA2 -0.01 0.04 0.46 -0.51 4.01 3.99 3di5A1 GLY 43 HA3 -0.05 0.10 0.30 -0.51 4.01 3.85 3di5A1 ARG 44 H -0.09 0.13 -0.30 -0.55 8.46 7.65 3di5A1 ARG 44 HA -0.16 0.10 0.52 -0.75 4.34 4.05 3di5A1 ARG 44 HB2 -0.40 -0.05 0.11 -0.04 1.90 1.51 3di5A1 ARG 44 HB3 -0.60 0.04 0.13 -0.04 1.80 1.33 3di5A1 ARG 44 HG2 -2.92 0.01 -0.12 -0.04 1.67 -1.41 3di5A1 ARG 44 HG3 -0.73 0.05 0.08 -0.04 1.67 1.02 3di5A1 ARG 44 HD2 -0.34 -0.03 0.03 -0.04 3.22 2.83 3di5A1 ARG 44 HD3 -1.21 -0.04 0.00 -0.04 3.22 1.93 3di5A1 VAL 45 H 0.06 0.55 0.03 -0.55 8.24 8.34 3di5A1 VAL 45 HA 0.31 -0.00 0.56 -0.75 4.13 4.25 3di5A1 VAL 45 HB 0.14 0.11 0.15 -0.04 2.12 2.49 3di5A1 VAL 45 HG13 0.20 -0.01 -0.03 -0.04 0.97 1.09 3di5A1 VAL 45 HG23 0.40 0.04 0.02 -0.04 0.95 1.36 3di5A1 ALA 46 H 0.07 0.47 -0.29 -0.55 8.40 8.10 3di5A1 ALA 46 HA 0.07 0.09 0.25 -0.75 4.34 3.99 3di5A1 ALA 46 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 3di5A1 TRP 47 H 0.24 0.54 0.01 -0.55 7.97 8.22 3di5A1 TRP 47 HA 0.02 0.01 0.65 -0.75 4.62 4.55 3di5A1 TRP 47 HB2 -0.06 0.05 0.19 -0.04 3.23 3.37 3di5A1 TRP 47 HB3 -0.09 0.09 0.13 -0.04 3.23 3.32 3di5A1 TRP 47 HD1 -0.05 0.14 -0.13 -0.04 7.22 7.13 3di5A1 TRP 47 HE1 -0.02 0.20 -0.01 -0.04 10.20 10.33 3di5A1 TRP 47 HE3 0.02 0.01 0.05 -0.04 7.59 7.63 3di5A1 TRP 47 HZ2 0.00 -0.03 -0.02 -0.04 7.44 7.35 3di5A1 TRP 47 HZ3 0.04 0.04 0.02 -0.04 7.13 7.19 3di5A1 TRP 47 HH2 0.02 -0.05 -0.00 -0.04 7.19 7.12 3di5A1 HIS 48 H 0.16 0.56 -0.28 -0.55 8.41 8.30 3di5A1 HIS 48 HA -0.03 -0.04 0.42 -0.75 4.63 4.22 3di5A1 HIS 48 HB2 -0.04 0.04 0.13 -0.04 3.26 3.35 3di5A1 HIS 48 HB3 0.02 0.23 0.18 -0.04 3.20 3.58 3di5A1 HIS 48 HD2 -1.03 0.04 -0.06 -0.04 6.97 5.88 3di5A1 HIS 48 HE1 0.27 -0.02 -0.02 -0.04 7.75 7.94 3di5A1 ILE 49 H 0.07 0.39 -0.26 -0.55 8.25 7.90 3di5A1 ILE 49 HA 0.04 0.00 0.40 -0.75 4.18 3.88 3di5A1 ILE 49 HB 0.04 0.20 0.16 -0.04 1.89 2.24 3di5A1 ILE 49 HG12 0.08 -0.05 0.03 -0.04 1.49 1.51 3di5A1 ILE 49 HG13 0.04 0.00 0.02 -0.04 1.21 1.22 3di5A1 ILE 49 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.80 3di5A1 ILE 49 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 3di5A1 VAL 50 H 0.00 0.38 -0.17 -0.55 8.24 7.90 3di5A1 VAL 50 HA 0.19 0.03 0.43 -0.75 4.13 4.03 3di5A1 VAL 50 HB -0.50 0.09 0.18 -0.04 2.12 1.84 3di5A1 VAL 50 HG13 -0.18 -0.02 -0.20 -0.04 0.97 0.53 3di5A1 VAL 50 HG23 0.26 0.08 0.08 -0.04 0.95 1.33 3di5A1 THR 51 H -0.39 0.55 -0.18 -0.55 8.28 7.71 3di5A1 THR 51 HA -0.29 0.21 0.26 -0.75 4.39 3.81 3di5A1 THR 51 HB -0.20 -0.06 -0.24 -0.04 4.32 3.78 3di5A1 THR 51 HG23 -0.87 0.04 -0.34 -0.04 1.22 0.01 3di5A1 ALA 52 H -0.10 0.46 -0.35 -0.55 8.40 7.86 3di5A1 ALA 52 HA -0.05 -0.07 0.40 -0.75 4.34 3.88 3di5A1 ALA 52 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 3di5A1 ILE 53 H 0.01 0.45 -0.47 -0.55 8.25 7.68 3di5A1 ILE 53 HA -0.02 -0.00 0.27 -0.75 4.18 3.68 3di5A1 ILE 53 HB 0.05 0.17 0.12 -0.04 1.89 2.18 3di5A1 ILE 53 HG12 0.19 -0.09 -0.01 -0.04 1.49 1.54 3di5A1 ILE 53 HG13 0.18 0.09 0.01 -0.04 1.21 1.46 3di5A1 ILE 53 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 3di5A1 ILE 53 HD13 0.06 -0.01 0.00 -0.04 0.88 0.89 3di5A1 PRO 54 HA -0.17 0.05 0.54 -0.51 4.44 4.35 3di5A1 PRO 54 HB2 -0.16 -0.03 -0.09 -0.04 2.28 1.96 3di5A1 PRO 54 HB3 -0.36 0.03 0.01 -0.04 2.02 1.66 3di5A1 PRO 54 HG2 -0.09 0.20 -0.00 -0.04 2.03 2.11 3di5A1 PRO 54 HG3 -0.06 -0.08 -0.17 -0.04 2.03 1.68 3di5A1 PRO 54 HD2 -0.03 0.16 0.08 -0.04 3.68 3.85 3di5A1 PRO 54 HD3 0.11 0.05 0.06 -0.04 3.65 3.83 3di5A1 VAL 55 H -0.01 0.34 -0.45 -0.55 8.24 7.57 3di5A1 VAL 55 HA 0.06 0.02 0.38 -0.75 4.13 3.84 3di5A1 VAL 55 HB 0.04 0.04 0.10 -0.04 2.12 2.27 3di5A1 VAL 55 HG13 0.21 -0.03 -0.09 -0.04 0.97 1.02 3di5A1 VAL 55 HG23 0.01 0.04 0.03 -0.04 0.95 1.00 3di5A1 ILE 56 H 0.07 0.66 0.05 -0.55 8.25 8.49 3di5A1 ILE 56 HA 0.37 0.00 0.51 -0.75 4.18 4.32 3di5A1 ILE 56 HB 0.05 0.19 0.18 -0.04 1.89 2.27 3di5A1 ILE 56 HG12 0.27 -0.06 0.01 -0.04 1.49 1.68 3di5A1 ILE 56 HG13 0.06 -0.02 0.07 -0.04 1.21 1.28 3di5A1 ILE 56 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 3di5A1 ILE 56 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.69 3di5A1 LEU 57 H -0.00 0.45 -0.27 -0.55 8.37 8.00 3di5A1 LEU 57 HA 0.04 0.07 0.41 -0.75 4.35 4.11 3di5A1 LEU 57 HB2 -0.02 0.12 0.04 -0.04 1.64 1.75 3di5A1 LEU 57 HB3 -0.06 -0.09 0.08 -0.04 1.64 1.52 3di5A1 LEU 57 HG -0.25 0.19 0.02 -0.04 1.64 1.56 3di5A1 LEU 57 HD13 -0.92 -0.03 -0.07 -0.04 0.93 -0.13 3di5A1 LEU 57 HD23 -0.11 -0.01 -0.24 -0.04 0.89 0.49 3di5A1 SER 58 H 0.01 0.35 -0.57 -0.55 8.46 7.70 3di5A1 SER 58 HA -0.10 0.06 0.14 -0.75 4.49 3.85 3di5A1 SER 58 HB2 -0.04 -0.10 0.06 -0.04 3.95 3.82 3di5A1 SER 58 HB3 -0.04 0.26 0.18 -0.04 3.93 4.29 3di5A1 GLY 59 H 0.01 0.24 -0.13 -0.55 8.43 7.99 3di5A1 GLY 59 HA2 -0.03 0.01 0.43 -0.51 4.01 3.92 3di5A1 GLY 59 HA3 0.07 0.18 0.37 -0.51 4.01 4.12 3di5A1 THR 60 H -0.24 0.42 -0.40 -0.55 8.28 7.51 3di5A1 THR 60 HA -0.38 0.05 0.59 -0.75 4.39 3.90 3di5A1 THR 60 HB 0.18 -0.05 0.10 -0.04 4.32 4.51 3di5A1 THR 60 HG23 -0.75 0.00 0.02 -0.04 1.22 0.44 3di5A1 GLY 61 H -0.06 0.46 -0.25 -0.55 8.43 8.03 3di5A1 GLY 61 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 3di5A1 GLY 61 HA3 0.02 0.07 0.45 -0.51 4.01 4.05 3di5A1 LEU 62 H 0.06 0.07 -0.56 -0.55 8.37 7.39 3di5A1 LEU 62 HA 0.00 0.02 0.49 -0.75 4.35 4.11 3di5A1 LEU 62 HB2 -0.23 0.00 -0.03 -0.04 1.64 1.35 3di5A1 LEU 62 HB3 -0.09 0.03 0.05 -0.04 1.64 1.59 3di5A1 LEU 62 HG -0.08 0.03 -0.27 -0.04 1.64 1.28 3di5A1 LEU 62 HD13 -0.65 -0.00 -0.22 -0.04 0.93 0.01 3di5A1 LEU 62 HD23 -0.90 -0.02 -0.10 -0.04 0.89 -0.16 3di5A1 LYS 63 H 0.02 0.13 0.18 -0.55 8.42 8.20 3di5A1 LYS 63 HA -0.14 0.15 0.55 -0.75 4.32 4.13 3di5A1 LYS 63 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.90 3di5A1 LYS 63 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.64 3di5A1 PHE 64 H -0.43 0.33 0.17 -0.55 8.34 7.86 3di5A1 PHE 64 HA -0.02 0.02 0.42 -0.75 4.62 4.29 3di5A1 PHE 64 HB2 -0.01 -0.07 -0.05 -0.04 3.15 2.99 3di5A1 PHE 64 HB3 -0.03 0.14 -0.12 -0.04 3.06 3.01 3di5A1 PHE 64 HD2 -0.02 0.09 -0.49 -0.04 7.28 6.81 3di5A1 PHE 64 HE2 -0.10 0.02 -0.15 -0.04 7.38 7.11 3di5A1 PHE 64 HZ -0.29 0.03 -0.30 -0.04 7.32 6.72 3di5A1 GLU 65 H 0.16 0.09 0.11 -0.55 8.60 8.42 3di5A1 GLU 65 HA -0.01 0.03 0.37 -0.75 4.29 3.93 3di5A1 GLU 65 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 3di5A1 GLU 65 HB3 0.08 0.01 0.09 -0.04 1.99 2.13 3di5A1 GLY 66 H -0.02 0.11 0.11 -0.55 8.43 8.08 3di5A1 GLY 66 HA2 0.04 -0.07 0.34 -0.51 4.01 3.81 3di5A1 GLY 66 HA3 0.03 0.19 0.49 -0.51 4.01 4.22 3di5A1 GLU 67 H 0.01 0.08 0.11 -0.55 8.60 8.26 3di5A1 GLU 67 HA 0.01 -0.03 0.52 -0.75 4.29 4.04 3di5A1 GLU 67 HB2 0.14 -0.04 0.13 -0.04 2.09 2.28 3di5A1 GLU 67 HB3 -0.11 0.05 0.06 -0.04 1.99 1.94 3di5A1 GLU 67 HG2 0.45 0.05 -0.01 -0.04 2.34 2.80 3di5A1 GLU 67 HG3 0.02 0.07 -0.21 -0.04 2.34 2.18 3di5A1 THR 68 H -0.01 -0.02 0.22 -0.55 8.28 7.93 3di5A1 THR 68 HA -0.08 0.32 0.83 -0.75 4.39 4.70 3di5A1 THR 68 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 3di5A1 THR 68 HG23 -0.07 0.06 -0.12 -0.04 1.22 1.04 3di5A1 LYS 69 H 0.04 -0.02 0.09 -0.55 8.42 7.98 3di5A1 LYS 69 HA 0.07 0.12 0.79 -0.75 4.32 4.56 3di5A1 ASP 70 H 0.13 0.17 0.09 -0.55 8.40 8.24 3di5A1 ASP 70 HA 0.16 0.19 0.42 -0.75 4.63 4.65 3di5A1 ASP 70 HB2 0.14 -0.01 -0.03 -0.04 2.71 2.77 3di5A1 ASP 70 HB3 0.09 0.06 -0.06 -0.04 2.70 2.75 3di5A1 TYR 71 H 0.25 0.15 -0.43 -0.55 8.29 7.71 3di5A1 TYR 71 HA 0.06 0.02 0.39 -0.75 4.56 4.28 3di5A1 TYR 71 HB2 0.04 0.01 -0.17 -0.04 3.06 2.89 3di5A1 TYR 71 HB3 0.05 -0.01 -0.02 -0.04 2.98 2.95 3di5A1 TYR 71 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 3di5A1 TYR 71 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 3di5A1 PRO 72 HA -1.15 0.03 0.31 -0.51 4.44 3.12 3di5A1 PRO 72 HB2 -0.34 0.09 -0.04 -0.04 2.28 1.94 3di5A1 PRO 72 HB3 -0.40 0.01 0.06 -0.04 2.02 1.65 3di5A1 PRO 72 HG2 -0.14 0.02 -0.08 -0.04 2.03 1.79 3di5A1 PRO 72 HG3 -0.10 0.01 0.03 -0.04 2.03 1.93 3di5A1 PRO 72 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 3di5A1 PRO 72 HD3 0.03 0.07 0.20 -0.04 3.65 3.91 3di5A1 VAL 73 H -0.48 0.10 0.09 -0.55 8.24 7.40 3di5A1 VAL 73 HA -0.59 0.24 0.65 -0.75 4.13 3.68 3di5A1 VAL 73 HB -0.27 -0.07 0.02 -0.04 2.12 1.77 3di5A1 VAL 73 HG13 -0.23 0.04 -0.23 -0.04 0.97 0.51 3di5A1 VAL 73 HG23 -0.15 -0.00 -0.02 -0.04 0.95 0.73 3di5A1 PRO 74 HA -0.38 0.01 0.48 -0.51 4.44 4.04 3di5A1 PRO 74 HB2 -0.49 0.04 -0.04 -0.04 2.28 1.75 3di5A1 PRO 74 HB3 -0.44 -0.07 0.08 -0.04 2.02 1.56 3di5A1 PRO 74 HG2 -1.87 0.05 -0.01 -0.04 2.03 0.15 3di5A1 PRO 74 HG3 -1.14 0.06 0.02 -0.04 2.03 0.93 3di5A1 PRO 74 HD2 -1.41 0.10 0.17 -0.04 3.68 2.50 3di5A1 PRO 74 HD3 -2.26 0.29 0.18 -0.04 3.65 1.82 3di5A1 THR 75 H -0.20 0.09 0.17 -0.55 8.28 7.79 3di5A1 THR 75 HA -0.14 0.26 0.75 -0.75 4.39 4.50 3di5A1 THR 75 HB -0.09 0.00 0.14 -0.04 4.32 4.33 3di5A1 THR 75 HG23 -0.12 0.03 -0.01 -0.04 1.22 1.07 3di5A1 SER 76 H -0.15 0.09 -0.08 -0.55 8.46 7.77 3di5A1 SER 76 HA -0.07 0.21 0.93 -0.75 4.49 4.81 3di5A1 SER 76 HB2 -0.06 0.12 0.03 -0.04 3.95 4.00 3di5A1 SER 76 HB3 -0.09 0.01 0.13 -0.04 3.93 3.95 3di5A1 ALA 77 H -0.04 0.17 0.09 -0.55 8.40 8.07 3di5A1 ALA 77 HA -0.03 0.12 0.25 -0.75 4.34 3.93 3di5A1 ALA 77 HB3 -0.02 0.08 -0.22 -0.04 1.41 1.20 3di5A1 LYS 78 H -0.03 -0.01 -0.28 -0.55 8.42 7.55 3di5A1 LYS 78 HA 0.01 0.21 0.42 -0.75 4.32 4.20 3di5A1 LYS 78 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 3di5A1 LYS 78 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 3di5A1 LYS 78 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 3di5A1 LYS 78 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 3di5A1 LYS 78 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 3di5A1 LYS 78 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3di5A1 LYS 78 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3di5A1 LYS 78 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 3di5A1 THR 79 H -0.04 0.08 -0.23 -0.55 8.28 7.54 3di5A1 THR 79 HA 0.02 0.06 0.51 -0.75 4.39 4.22 3di5A1 THR 79 HB -0.16 0.12 0.09 -0.04 4.32 4.33 3di5A1 THR 79 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.05 3di5A1 ILE 80 H -0.01 0.24 -0.31 -0.55 8.25 7.62 3di5A1 ILE 80 HA 0.39 0.05 0.41 -0.75 4.18 4.28 3di5A1 ILE 80 HB 0.06 0.09 0.11 -0.04 1.89 2.11 3di5A1 ILE 80 HG12 -0.08 -0.01 -0.02 -0.04 1.49 1.34 3di5A1 ILE 80 HG13 -0.13 0.00 -0.03 -0.04 1.21 1.01 3di5A1 ILE 80 HG23 0.24 0.01 -0.21 -0.04 0.93 0.94 3di5A1 ILE 80 HD13 -0.04 0.03 -0.04 -0.04 0.88 0.78 3di5A1 ALA 81 H 0.07 0.57 0.01 -0.55 8.40 8.50 3di5A1 ALA 81 HA 0.10 0.09 0.39 -0.75 4.34 4.16 3di5A1 ALA 81 HB3 0.03 0.06 -0.04 -0.04 1.41 1.43 3di5A1 ASP 82 H 0.09 0.46 -0.26 -0.55 8.40 8.14 3di5A1 ASP 82 HA 0.08 0.04 0.50 -0.75 4.63 4.50 3di5A1 ASP 82 HB2 0.07 0.09 0.16 -0.04 2.71 2.99 3di5A1 ASP 82 HB3 0.06 -0.07 -0.00 -0.04 2.70 2.64 3di5A1 GLY 83 H 0.18 0.61 -0.04 -0.55 8.43 8.64 3di5A1 GLY 83 HA2 0.17 -0.08 0.52 -0.51 4.01 4.11 3di5A1 GLY 83 HA3 0.33 0.12 0.34 -0.51 4.01 4.29 3di5A1 TYR 84 H 0.28 0.62 -0.16 -0.55 8.29 8.47 3di5A1 TYR 84 HA 0.05 0.02 0.46 -0.75 4.56 4.34 3di5A1 TYR 84 HB2 0.06 0.05 0.10 -0.04 3.06 3.24 3di5A1 TYR 84 HB3 0.04 0.15 0.11 -0.04 2.98 3.24 3di5A1 TYR 84 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.00 3di5A1 TYR 84 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.80 3di5A1 ARG 85 H 0.16 0.47 -0.15 -0.55 8.46 8.39 3di5A1 ARG 85 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3di5A1 ARG 85 HB2 0.08 0.08 0.15 -0.04 1.90 2.16 3di5A1 ARG 85 HB3 0.06 0.09 0.22 -0.04 1.80 2.13 3di5A1 ARG 85 HG2 0.02 -0.04 -0.19 -0.04 1.67 1.42 3di5A1 ARG 85 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 3di5A1 ARG 85 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3di5A1 ARG 85 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 3di5A1 LYS 86 H 0.06 0.69 -0.07 -0.55 8.42 8.54 3di5A1 LYS 86 HA 0.02 -0.04 0.35 -0.75 4.32 3.91 3di5A1 LYS 86 HB2 0.07 0.21 0.17 -0.04 1.87 2.27 3di5A1 LYS 86 HB3 0.06 0.04 0.10 -0.04 1.79 1.95 3di5A1 LYS 86 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 3di5A1 LYS 86 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 3di5A1 VAL 87 H 0.02 0.63 -0.02 -0.55 8.24 8.31 3di5A1 VAL 87 HA 0.08 0.07 0.45 -0.75 4.13 3.98 3di5A1 VAL 87 HB 0.04 -0.05 0.17 -0.04 2.12 2.24 3di5A1 VAL 87 HG13 -0.04 0.07 0.04 -0.04 0.97 1.01 3di5A1 VAL 87 HG23 0.19 0.07 0.11 -0.04 0.95 1.28 3di5A1 ASN 88 H -0.13 0.62 -0.08 -0.55 8.53 8.39 3di5A1 ASN 88 HA 0.15 0.02 0.57 -0.75 4.76 4.75 3di5A1 ASN 88 HB2 -0.44 0.11 0.15 -0.04 2.88 2.66 3di5A1 ASN 88 HB3 -0.14 0.10 0.13 -0.04 2.79 2.84 3di5A1 ASN 88 HD21 -0.01 -0.06 -0.07 -0.04 7.03 6.86 3di5A1 ASN 88 HD22 -0.05 0.05 -0.08 -0.04 7.74 7.62 3di5A1 THR 89 H -0.02 0.56 -0.16 -0.55 8.28 8.12 3di5A1 THR 89 HA -0.03 -0.02 0.44 -0.75 4.39 4.02 3di5A1 THR 89 HB -0.01 0.19 0.19 -0.04 4.32 4.65 3di5A1 THR 89 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.02 3di5A1 ALA 90 H -0.01 0.53 -0.06 -0.55 8.40 8.31 3di5A1 ALA 90 HA -0.03 -0.02 0.44 -0.75 4.34 3.97 3di5A1 ALA 90 HB3 0.10 0.01 0.14 -0.04 1.41 1.62 3di5A1 PHE 91 H -0.14 0.53 -0.32 -0.55 8.34 7.85 3di5A1 PHE 91 HA -1.60 0.04 0.34 -0.75 4.62 2.65 3di5A1 PHE 91 HB2 -0.92 0.05 0.06 -0.04 3.15 2.30 3di5A1 PHE 91 HB3 -0.32 0.12 0.26 -0.04 3.06 3.07 3di5A1 PHE 91 HD2 -0.47 0.01 -0.01 -0.04 7.28 6.76 3di5A1 PHE 91 HE2 -1.00 -0.02 -0.07 -0.04 7.38 6.25 3di5A1 PHE 91 HZ -0.57 -0.02 -0.08 -0.04 7.32 6.61 3di5A1 VAL 92 H -0.28 0.70 0.01 -0.55 8.24 8.12 3di5A1 VAL 92 HA -0.82 -0.03 0.30 -0.75 4.13 2.83 3di5A1 VAL 92 HB -0.12 0.14 0.14 -0.04 2.12 2.24 3di5A1 VAL 92 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 3di5A1 VAL 92 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 3di5A1 GLU 93 H -0.21 0.54 -0.34 -0.55 8.60 8.04 3di5A1 GLU 93 HA -0.13 -0.01 0.54 -0.75 4.29 3.94 3di5A1 GLU 93 HB2 -0.10 0.16 0.18 -0.04 2.09 2.29 3di5A1 GLU 93 HB3 -0.07 -0.07 0.01 -0.04 1.99 1.81 3di5A1 GLU 93 HG2 -0.06 -0.08 0.04 -0.04 2.34 2.20 3di5A1 GLU 93 HG3 -0.07 0.06 0.05 -0.04 2.34 2.34 3di5A1 ALA 94 H -0.28 0.53 -0.25 -0.55 8.40 7.85 3di5A1 ALA 94 HA -0.12 0.01 0.47 -0.75 4.34 3.94 3di5A1 ALA 94 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 3di5A1 LEU 95 H -0.51 0.58 -0.02 -0.55 8.37 7.87 3di5A1 LEU 95 HA -0.69 -0.00 0.40 -0.75 4.35 3.31 3di5A1 LEU 95 HB2 -0.87 0.10 0.05 -0.04 1.64 0.87 3di5A1 LEU 95 HB3 -0.46 0.06 0.05 -0.04 1.64 1.25 3di5A1 LEU 95 HG -0.18 -0.06 -0.06 -0.04 1.64 1.30 3di5A1 LEU 95 HD13 -0.76 0.00 -0.05 -0.04 0.93 0.09 3di5A1 LEU 95 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.57 3di5A1 GLN 96 H -0.22 0.47 -0.26 -0.55 8.47 7.91 3di5A1 GLN 96 HA -0.05 0.01 0.37 -0.75 4.36 3.94 3di5A1 GLN 96 HB2 -0.10 0.12 0.14 -0.04 2.15 2.27 3di5A1 GLN 96 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 3di5A1 GLN 96 HG2 -0.04 -0.10 0.01 -0.04 2.40 2.22 3di5A1 GLN 96 HG3 -0.11 0.02 0.03 -0.04 2.39 2.29 3di5A1 GLN 96 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 3di5A1 GLN 96 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 3di5A1 SER 97 H -0.11 0.34 -0.28 -0.55 8.46 7.86 3di5A1 SER 97 HA -0.02 0.01 0.55 -0.75 4.49 4.27 3di5A1 SER 97 HB2 -0.06 0.07 0.19 -0.04 3.95 4.11 3di5A1 SER 97 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.82 3di5A1 GLU 98 H -0.08 0.49 -0.04 -0.55 8.60 8.43 3di5A1 GLU 98 HA 0.07 0.11 0.58 -0.75 4.29 4.29 3di5A1 GLU 98 HB2 -0.10 0.10 0.09 -0.04 2.09 2.13 3di5A1 GLU 98 HB3 0.14 -0.07 0.06 -0.04 1.99 2.07 3di5A1 GLU 98 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.26 3di5A1 GLU 98 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.30 3di5A1 TRP 99 H 0.11 0.53 0.09 -0.55 7.97 8.16 3di5A1 TRP 99 HA -0.04 0.09 0.93 -0.75 4.62 4.85 3di5A1 TRP 99 HB2 -0.07 0.15 0.14 -0.04 3.23 3.40 3di5A1 TRP 99 HB3 -0.06 -0.03 0.01 -0.04 3.23 3.11 3di5A1 TRP 99 HD1 -0.04 0.09 -0.54 -0.04 7.22 6.69 3di5A1 TRP 99 HE1 -0.06 0.05 -0.09 -0.04 10.20 10.07 3di5A1 TRP 99 HE3 -0.14 -0.05 -0.11 -0.04 7.59 7.26 3di5A1 TRP 99 HZ2 -0.14 0.05 -0.04 -0.04 7.44 7.27 3di5A1 TRP 99 HZ3 -0.21 0.00 -0.11 -0.04 7.13 6.77 3di5A1 TRP 99 HH2 -0.21 0.02 -0.02 -0.04 7.19 6.95 3di5A1 THR 100 H 0.06 0.06 0.22 -0.55 8.28 8.08 3di5A1 THR 100 HA 0.07 0.23 0.63 -0.75 4.39 4.57 3di5A1 THR 100 HB 0.02 -0.13 0.23 -0.04 4.32 4.40 3di5A1 THR 100 HG23 0.04 0.06 -0.06 -0.04 1.22 1.22 3di5A1 ASP 101 H 0.02 0.18 0.19 -0.55 8.40 8.25 3di5A1 ASP 101 HA 0.02 0.02 0.34 -0.75 4.63 4.26 3di5A1 ASP 101 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 3di5A1 ASP 101 HB3 0.02 0.31 0.19 -0.04 2.70 3.18 3di5A1 LYS 102 H -0.04 0.04 -0.20 -0.55 8.42 7.67 3di5A1 LYS 102 HA -0.06 0.15 0.51 -0.75 4.32 4.16 3di5A1 LYS 102 HB2 -0.06 0.05 0.09 -0.04 1.87 1.90 3di5A1 LYS 102 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.81 3di5A1 LYS 102 HG2 -0.06 -0.11 0.04 -0.04 1.46 1.29 3di5A1 LYS 102 HG3 -0.10 0.07 -0.12 -0.04 1.46 1.27 3di5A1 LYS 102 HD2 -0.04 0.03 0.00 -0.04 1.69 1.63 3di5A1 LYS 102 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 3di5A1 LYS 102 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.93 3di5A1 LYS 102 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 3di5A1 ASP 103 H -0.18 0.19 -0.12 -0.55 8.40 7.75 3di5A1 ASP 103 HA -0.39 0.04 0.43 -0.75 4.63 3.96 3di5A1 ASP 103 HB2 -0.52 0.15 0.14 -0.04 2.71 2.43 3di5A1 ASP 103 HB3 -1.52 0.08 0.09 -0.04 2.70 1.30 3di5A1 LEU 104 H -0.22 0.30 -0.50 -0.55 8.37 7.41 3di5A1 LEU 104 HA -0.33 0.03 0.46 -0.75 4.35 3.76 3di5A1 LEU 104 HB2 -0.05 0.23 0.06 -0.04 1.64 1.84 3di5A1 LEU 104 HB3 -0.02 0.02 0.05 -0.04 1.64 1.65 3di5A1 LEU 104 HG -0.04 -0.08 -0.09 -0.04 1.64 1.39 3di5A1 LEU 104 HD13 0.08 0.09 -0.33 -0.04 0.93 0.72 3di5A1 LEU 104 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3di5A1 THR 105 H -0.16 0.52 -0.24 -0.55 8.28 7.84 3di5A1 THR 105 HA -0.07 0.12 0.81 -0.75 4.39 4.49 3di5A1 THR 105 HB -0.05 -0.05 0.11 -0.04 4.32 4.28 3di5A1 THR 105 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.16 3di5A1 THR 106 H -0.24 0.23 -0.12 -0.55 8.28 7.60 3di5A1 THR 106 HA -0.11 -0.03 0.48 -0.75 4.39 3.98 3di5A1 THR 106 HB -0.30 0.07 0.15 -0.04 4.32 4.20 3di5A1 THR 106 HG23 -0.12 0.03 -0.05 -0.04 1.22 1.04 3di5A1 ILE 107 H -0.05 0.08 0.24 -0.55 8.25 7.97 3di5A1 ILE 107 HA 0.03 0.06 0.65 -0.75 4.18 4.16 3di5A1 ILE 107 HB -0.01 -0.06 0.19 -0.04 1.89 1.97 3di5A1 ILE 107 HG12 0.01 0.07 -0.07 -0.04 1.49 1.46 3di5A1 ILE 107 HG13 -0.02 0.11 0.09 -0.04 1.21 1.35 3di5A1 ILE 107 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 3di5A1 ILE 107 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 3di5A1 ASN 108 H 0.17 0.19 0.19 -0.55 8.53 8.53 3di5A1 ASN 108 HA 0.04 0.15 0.71 -0.75 4.76 4.91 3di5A1 ASN 108 HB2 -0.10 -0.05 -0.07 -0.04 2.88 2.62 3di5A1 ASN 108 HB3 -0.01 0.18 -0.00 -0.04 2.79 2.91 3di5A1 ASN 108 HD21 -0.12 0.02 -0.03 -0.04 7.03 6.86 3di5A1 ASN 108 HD22 -0.20 -0.03 -0.10 -0.04 7.74 7.36 3di5A1 ASP 109 H 0.12 0.26 0.12 -0.55 8.40 8.35 3di5A1 ASP 109 HA 0.11 0.19 0.57 -0.75 4.63 4.76 3di5A1 ASP 109 HB2 0.05 0.01 -0.03 -0.04 2.71 2.70 3di5A1 ASP 109 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 3di5A1 PHE 110 H 0.11 0.98 0.29 -0.55 8.34 9.16 3di5A1 PHE 110 HA -0.25 0.15 1.01 -0.75 4.62 4.77 3di5A1 PHE 110 HB2 -1.02 0.01 -0.01 -0.04 3.15 2.09 3di5A1 PHE 110 HB3 -0.31 0.01 0.16 -0.04 3.06 2.88 3di5A1 PHE 110 HD2 -0.27 -0.00 0.02 -0.04 7.28 6.99 3di5A1 PHE 110 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 3di5A1 PHE 110 HZ 0.21 -0.02 -0.02 -0.04 7.32 7.45 3di5A1 PHE 111 H -0.69 0.23 0.02 -0.55 8.34 7.34 3di5A1 PHE 111 HA -0.18 0.01 0.31 -0.75 4.62 4.01 3di5A1 PHE 111 HB2 -0.59 0.08 -0.06 -0.04 3.15 2.54 3di5A1 PHE 111 HB3 -0.26 -0.01 0.16 -0.04 3.06 2.91 3di5A1 PHE 111 HD2 -0.90 -0.01 -0.01 -0.04 7.28 6.32 3di5A1 PHE 111 HE2 -0.11 0.00 -0.00 -0.04 7.38 7.22 3di5A1 PHE 111 HZ -0.05 0.09 -0.06 -0.04 7.32 7.27 3di5A1 GLY 112 H 0.00 0.03 -0.40 -0.55 8.43 7.52 3di5A1 GLY 112 HA2 0.02 -0.05 0.26 -0.51 4.01 3.73 3di5A1 GLY 112 HA3 0.02 0.18 0.64 -0.51 4.01 4.34 3di5A1 ARG 113 H 0.04 0.64 -0.21 -0.55 8.46 8.38 3di5A1 ARG 113 HA 0.03 0.20 0.95 -0.75 4.34 4.78 3di5A1 ARG 113 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 3di5A1 ARG 113 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 3di5A1 ARG 113 HG2 0.13 0.26 0.12 -0.04 1.67 2.13 3di5A1 ARG 113 HG3 0.08 -0.04 -0.02 -0.04 1.67 1.66 3di5A1 PRO 114 HA 0.07 0.40 0.61 -0.51 4.44 5.01 3di5A1 PRO 114 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 3di5A1 PRO 114 HB3 0.03 0.00 -0.05 -0.04 2.02 1.97 3di5A1 PRO 114 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3di5A1 PRO 114 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 3di5A1 PRO 114 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 3di5A1 PRO 114 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 3di5A1 PRO 116 HA 0.02 0.11 0.03 -0.51 4.44 4.10 3di5A1 PRO 116 HB2 0.01 -0.04 0.05 -0.04 2.28 2.25 3di5A1 PRO 116 HB3 -0.01 0.09 0.06 -0.04 2.02 2.11 3di5A1 PRO 116 HG2 0.01 -0.06 0.08 -0.04 2.03 2.02 3di5A1 PRO 116 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 3di5A1 PRO 116 HD2 0.00 -0.00 0.26 -0.04 3.68 3.90 3di5A1 PRO 116 HD3 0.01 0.02 0.25 -0.04 3.65 3.88 3di5A1 ASN 117 H -0.09 0.42 -0.03 -0.55 8.53 8.29 3di5A1 ASN 117 HA 0.13 0.00 0.48 -0.75 4.76 4.62 3di5A1 ASN 117 HB2 -0.44 0.10 0.23 -0.04 2.88 2.73 3di5A1 ASN 117 HB3 -0.32 -0.09 0.03 -0.04 2.79 2.37 3di5A1 ASN 117 HD21 -0.46 -0.04 0.06 -0.04 7.03 6.55 3di5A1 ASN 117 HD22 -0.96 0.43 0.20 -0.04 7.74 7.37 3di5A1 SER 118 H 0.00 0.47 -0.13 -0.55 8.46 8.26 3di5A1 SER 118 HA 0.05 -0.02 0.33 -0.75 4.49 4.10 3di5A1 SER 118 HB2 0.23 0.07 0.04 -0.04 3.95 4.24 3di5A1 SER 118 HB3 0.08 0.04 0.11 -0.04 3.93 4.13 3di5A1 ILE 119 H 0.07 0.29 -0.31 -0.55 8.25 7.75 3di5A1 ILE 119 HA 0.03 0.05 0.46 -0.75 4.18 3.96 3di5A1 ILE 119 HB -0.07 0.17 0.08 -0.04 1.89 2.03 3di5A1 ILE 119 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 3di5A1 ILE 119 HG13 -0.03 0.01 0.01 -0.04 1.21 1.16 3di5A1 ILE 119 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 3di5A1 ILE 119 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 3di5A1 PHE 120 H 0.24 0.29 -0.10 -0.55 8.34 8.22 3di5A1 PHE 120 HA -0.31 -0.01 0.41 -0.75 4.62 3.96 3di5A1 PHE 120 HB2 -0.02 0.24 0.16 -0.04 3.15 3.49 3di5A1 PHE 120 HB3 -0.08 -0.04 -0.09 -0.04 3.06 2.81 3di5A1 PHE 120 HD2 -0.03 0.24 0.03 -0.04 7.28 7.48 3di5A1 PHE 120 HE2 0.05 -0.07 -0.16 -0.04 7.38 7.16 3di5A1 PHE 120 HZ 0.05 -0.03 -0.90 -0.04 7.32 6.40 3di5A1 LEU 121 H 0.07 0.31 -0.52 -0.55 8.37 7.68 3di5A1 LEU 121 HA -0.14 -0.01 0.11 -0.75 4.35 3.55 3di5A1 LEU 121 HB2 -0.24 0.21 0.15 -0.04 1.64 1.71 3di5A1 LEU 121 HB3 -0.84 -0.11 0.10 -0.04 1.64 0.75 3di5A1 LEU 121 HG -0.08 0.15 -0.05 -0.04 1.64 1.62 3di5A1 LEU 121 HD13 -0.93 -0.03 -0.05 -0.04 0.93 -0.12 3di5A1 LEU 121 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.31 3di5A1 THR 123 HA 0.03 -0.16 0.35 -0.75 4.39 3.85 3di5A1 THR 123 HB -0.31 0.18 0.15 -0.04 4.32 4.30 3di5A1 THR 123 HG23 -0.19 -0.04 -0.05 -0.04 1.22 0.90 3di5A1 LEU 124 H 0.04 0.65 -0.71 -0.55 8.37 7.80 3di5A1 LEU 124 HA 0.15 -0.01 0.42 -0.75 4.35 4.16 3di5A1 LEU 124 HB2 -0.04 0.08 0.05 -0.04 1.64 1.68 3di5A1 LEU 124 HB3 0.03 0.14 0.14 -0.04 1.64 1.90 3di5A1 LEU 124 HG 0.27 -0.06 -0.20 -0.04 1.64 1.61 3di5A1 LEU 124 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 3di5A1 LEU 124 HD23 -0.72 -0.01 -0.04 -0.04 0.89 0.07 3di5A1 ILE 125 H 0.28 0.50 0.20 -0.55 8.25 8.69 3di5A1 ILE 125 HA 0.51 0.05 0.42 -0.75 4.18 4.42 3di5A1 ILE 125 HB 0.35 0.03 0.05 -0.04 1.89 2.28 3di5A1 ILE 125 HG12 0.77 -0.04 0.00 -0.04 1.49 2.18 3di5A1 ILE 125 HG13 0.55 0.17 0.10 -0.04 1.21 1.99 3di5A1 ILE 125 HG23 0.31 -0.02 -0.16 -0.04 0.93 1.03 3di5A1 ILE 125 HD13 0.43 -0.02 -0.03 -0.04 0.88 1.23 3di5A1 ASN 126 H 0.22 0.20 -0.17 -0.55 8.53 8.24 3di5A1 ASN 126 HA 0.17 0.03 0.39 -0.75 4.76 4.59 3di5A1 ASN 126 HB2 0.13 0.13 0.14 -0.04 2.88 3.24 3di5A1 ASN 126 HB3 0.11 -0.01 -0.02 -0.04 2.79 2.83 3di5A1 ASN 126 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 3di5A1 ASN 126 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 3di5A1 HIS 127 H 0.28 0.67 -0.10 -0.55 8.41 8.72 3di5A1 HIS 127 HA 0.17 -0.02 0.43 -0.75 4.63 4.46 3di5A1 HIS 127 HB2 0.16 0.02 0.11 -0.04 3.26 3.52 3di5A1 HIS 127 HB3 0.19 0.14 0.17 -0.04 3.20 3.66 3di5A1 HIS 127 HD2 0.28 -0.03 0.01 -0.04 6.97 7.17 3di5A1 HIS 127 HE1 -0.31 0.06 -0.09 -0.04 7.75 7.37 3di5A1 GLN 128 H 0.33 0.56 -0.09 -0.55 8.47 8.72 3di5A1 GLN 128 HA 0.15 -0.00 0.41 -0.75 4.36 4.16 3di5A1 GLN 128 HB2 0.35 0.12 0.16 -0.04 2.15 2.73 3di5A1 GLN 128 HB3 0.28 0.09 0.13 -0.04 2.02 2.48 3di5A1 GLN 128 HG2 0.10 -0.02 -0.14 -0.04 2.40 2.31 3di5A1 GLN 128 HG3 0.16 -0.03 0.05 -0.04 2.39 2.53 3di5A1 GLN 128 HE21 -0.33 -0.08 -0.14 -0.04 6.97 6.38 3di5A1 GLN 128 HE22 0.12 0.02 -0.06 -0.04 7.69 7.73 3di5A1 ASN 129 H 0.20 0.41 -0.35 -0.55 8.53 8.25 3di5A1 ASN 129 HA 0.13 0.04 0.40 -0.75 4.76 4.58 3di5A1 ASN 129 HB2 0.23 0.07 0.09 -0.04 2.88 3.23 3di5A1 ASN 129 HB3 0.19 0.08 0.14 -0.04 2.79 3.16 3di5A1 ASN 129 HD21 0.19 -0.05 -0.05 -0.04 7.03 7.08 3di5A1 ASN 129 HD22 0.16 -0.01 -0.04 -0.04 7.74 7.80 3di5A1 HIS 130 H 0.18 0.56 -0.05 -0.55 8.41 8.55 3di5A1 HIS 130 HA -0.00 -0.00 0.51 -0.75 4.63 4.38 3di5A1 HIS 130 HB2 -0.03 -0.02 0.14 -0.04 3.26 3.30 3di5A1 HIS 130 HB3 -0.14 0.21 0.24 -0.04 3.20 3.48 3di5A1 HIS 130 HD2 -1.08 0.03 -0.06 -0.04 6.97 5.81 3di5A1 HIS 130 HE1 -0.09 -0.03 -0.03 -0.04 7.75 7.56 3di5A1 HIS 131 H 0.03 0.48 -0.12 -0.55 8.41 8.25 3di5A1 HIS 131 HA -0.20 -0.01 0.48 -0.75 4.63 4.14 3di5A1 HIS 131 HB2 -0.02 0.11 0.10 -0.04 3.26 3.41 3di5A1 HIS 131 HB3 0.08 0.01 -0.03 -0.04 3.20 3.21 3di5A1 HIS 131 HD2 -0.79 0.08 -0.07 -0.04 6.97 6.14 3di5A1 HIS 131 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 3di5A1 ARG 132 H 0.07 0.56 -0.07 -0.55 8.46 8.47 3di5A1 ARG 132 HA 0.01 0.05 0.58 -0.75 4.34 4.23 3di5A1 ARG 132 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 3di5A1 ARG 132 HB3 0.02 -0.00 0.14 -0.04 1.80 1.92 3di5A1 ARG 132 HG2 -0.04 0.01 -0.15 -0.04 1.67 1.45 3di5A1 ARG 132 HG3 -0.06 0.03 0.04 -0.04 1.67 1.64 3di5A1 ARG 132 HD2 -0.12 0.06 -0.17 -0.04 3.22 2.94 3di5A1 ARG 132 HD3 -0.09 -0.04 -0.06 -0.04 3.22 3.00 3di5A1 GLY 133 H -0.00 0.42 -0.31 -0.55 8.43 7.99 3di5A1 GLY 133 HA2 0.01 -0.02 0.38 -0.51 4.01 3.86 3di5A1 GLY 133 HA3 -0.01 0.00 0.30 -0.51 4.01 3.78 3di5A1 GLN 134 H -0.10 0.23 -0.32 -0.55 8.47 7.74 3di5A1 GLN 134 HA -0.04 -0.04 0.31 -0.75 4.36 3.84 3di5A1 GLN 134 HB2 0.03 0.28 0.19 -0.04 2.15 2.61 3di5A1 GLN 134 HB3 0.03 -0.12 0.12 -0.04 2.02 2.00 3di5A1 GLN 134 HG2 -0.16 -0.07 0.02 -0.04 2.40 2.16 3di5A1 GLN 134 HG3 -0.40 0.26 0.09 -0.04 2.39 2.30 3di5A1 GLN 134 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 3di5A1 GLN 134 HE22 -0.12 -0.01 -0.01 -0.04 7.69 7.51 3di5A1 THR 136 HA -0.01 -0.08 0.29 -0.75 4.39 3.83 3di5A1 THR 136 HB -0.01 -0.09 -0.01 -0.04 4.32 4.17 3di5A1 THR 136 HG23 -0.03 0.06 0.03 -0.04 1.22 1.24 3di5A1 VAL 137 H -0.00 0.39 -0.49 -0.55 8.24 7.59 3di5A1 VAL 137 HA 0.00 -0.00 0.57 -0.75 4.13 3.94 3di5A1 VAL 137 HB -0.00 0.08 0.19 -0.04 2.12 2.35 3di5A1 VAL 137 HG13 -0.00 -0.04 -0.03 -0.04 0.97 0.86 3di5A1 VAL 137 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 3di5A1 LEU 138 H 0.01 0.52 0.13 -0.55 8.37 8.48 3di5A1 LEU 138 HA 0.02 0.01 0.11 -0.75 4.35 3.73 3di5A1 LEU 138 HB2 0.03 0.11 -0.02 -0.04 1.64 1.72 3di5A1 LEU 138 HB3 0.03 -0.08 0.00 -0.04 1.64 1.55 3di5A1 LEU 138 HG 0.03 0.14 0.04 -0.04 1.64 1.81 3di5A1 LEU 138 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 3di5A1 LEU 138 HD23 0.04 -0.03 -0.28 -0.04 0.89 0.58 3di5A1 ARG 140 HA -0.00 0.03 0.38 -0.75 4.34 3.98 3di5A1 ARG 140 HB2 -0.00 0.28 0.25 -0.04 1.90 2.39 3di5A1 ARG 140 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.65 3di5A1 ARG 140 HG2 -0.00 -0.08 0.03 -0.04 1.67 1.58 3di5A1 ARG 140 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.67 3di5A1 GLN 141 H 0.00 0.63 -0.83 -0.55 8.47 7.73 3di5A1 GLN 141 HA 0.00 -0.02 0.49 -0.75 4.36 4.08 3di5A1 GLN 141 HB2 0.01 0.11 0.09 -0.04 2.15 2.32 3di5A1 GLN 141 HB3 0.01 -0.11 0.05 -0.04 2.02 1.93 3di5A1 GLN 141 HG2 0.00 -0.10 0.03 -0.04 2.40 2.30 3di5A1 GLN 141 HG3 0.00 0.09 -0.00 -0.04 2.39 2.44 3di5A1 GLN 141 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 3di5A1 GLN 141 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 3di5A1 ALA 142 H 0.00 0.54 0.33 -0.55 8.40 8.73 3di5A1 ALA 142 HA 0.00 0.08 0.68 -0.75 4.34 4.35 3di5A1 ALA 142 HB3 0.00 -0.03 0.08 -0.04 1.41 1.42 3di5A1 GLY 143 H -0.00 0.52 -0.51 -0.55 8.43 7.89 3di5A1 GLY 143 HA2 -0.00 0.09 0.27 -0.51 4.01 3.86 3di5A1 GLY 143 HA3 -0.00 -0.01 0.48 -0.51 4.01 3.98 3di5A1 LEU 144 H -0.00 0.09 -0.20 -0.55 8.37 7.70 3di5A1 LEU 144 HA -0.01 0.11 0.72 -0.75 4.35 4.41 3di5A1 LEU 144 HB2 -0.01 0.07 -0.19 -0.04 1.64 1.47 3di5A1 LEU 144 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.57 3di5A1 LEU 144 HG -0.01 -0.04 -0.29 -0.04 1.64 1.27 3di5A1 LEU 144 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3di5A1 LEU 144 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 3di5A1 THR 145 H -0.01 0.13 0.10 -0.55 8.28 7.94 3di5A1 THR 145 HA -0.01 0.11 0.72 -0.75 4.39 4.46 3di5A1 VAL 146 H -0.01 0.15 0.10 -0.55 8.24 7.92 3di5A1 VAL 146 HA -0.03 0.16 0.55 -0.75 4.13 4.06 3di5A1 VAL 146 HB -0.02 -0.12 0.11 -0.04 2.12 2.05 3di5A1 VAL 146 HG13 -0.03 0.06 -0.13 -0.04 0.97 0.83 3di5A1 VAL 146 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 3di5A1 PRO 147 HA -0.03 -0.03 0.67 -0.51 4.44 4.54 3di5A1 PRO 147 HB2 -0.07 0.09 0.03 -0.04 2.28 2.29 3di5A1 PRO 147 HB3 -0.05 -0.05 0.12 -0.04 2.02 2.00 3di5A1 PRO 147 HG2 -0.07 0.08 0.10 -0.04 2.03 2.10 3di5A1 PRO 147 HG3 -0.05 0.04 0.11 -0.04 2.03 2.09 3di5A1 PRO 147 HD2 -0.04 0.09 0.23 -0.04 3.68 3.92 3di5A1 PRO 147 HD3 -0.03 0.22 0.19 -0.04 3.65 3.98 3di5A1 GLY 148 H -0.03 -0.01 0.13 -0.55 8.43 7.97 3di5A1 GLY 148 HA2 -0.03 0.09 0.28 -0.51 4.01 3.84 3di5A1 GLY 148 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.73 3di5A1 VAL 149 H -0.03 0.24 0.16 -0.55 8.24 8.06 3di5A1 VAL 149 HA -0.13 0.06 0.42 -0.75 4.13 3.72 3di5A1 VAL 149 HB -0.21 0.19 -0.08 -0.04 2.12 1.98 3di5A1 VAL 149 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.71 3di5A1 VAL 149 HG23 -0.75 -0.02 -0.02 -0.04 0.95 0.12 3di5A1 TYR 150 H 0.05 0.12 -0.00 -0.55 8.29 7.91 3di5A1 TYR 150 HA 0.07 0.03 0.17 -0.75 4.56 4.07 3di5A1 TYR 150 HB2 0.05 0.19 0.01 -0.04 3.06 3.27 3di5A1 TYR 150 HB3 0.03 -0.02 0.06 -0.04 2.98 3.00 3di5A1 TYR 150 HD2 0.01 0.02 -0.06 -0.04 7.15 7.09 3di5A1 TYR 150 HE2 0.06 0.02 -0.05 -0.04 6.85 6.84