============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 39.701 86.161 20.956 -99.200 -91.000 PHE 10 1.000 49.682 86.717 11.392 -99.200 -91.000 PHE 25 1.000 52.039 83.079 16.087 -99.200 -91.000 TRP 26 1.040 45.999 80.593 21.819 -99.200 -91.000 TRP6 26 1.020 44.238 79.343 22.788 -99.200 -91.000 TRP 29 1.040 47.259 70.783 21.989 -99.200 -91.000 TRP6 29 1.020 49.563 71.222 21.659 -99.200 -91.000 TYR 47 0.840 51.481 97.660 28.522 -99.200 -91.000 TYR 68 0.840 55.454 85.129 11.141 -99.200 -91.000 PHE 79 1.000 54.011 89.876 13.812 -99.200 -91.000 PHE 100 1.000 59.183 91.099 24.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sl1B1 LYS 3 HA -0.02 -0.04 0.15 -0.75 4.32 3.65 1sl1B1 LYS 3 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 1sl1B1 LYS 3 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1sl1B1 LYS 3 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 1sl1B1 LYS 3 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1sl1B1 ILE 4 H -0.08 0.09 0.10 -0.55 8.25 7.80 1sl1B1 ILE 4 HA -0.13 0.24 0.86 -0.75 4.18 4.39 1sl1B1 ILE 4 HB -0.24 -0.07 0.02 -0.04 1.89 1.56 1sl1B1 ILE 4 HG12 -0.10 0.04 -0.09 -0.04 1.49 1.30 1sl1B1 ILE 4 HG13 -0.08 0.06 -0.11 -0.04 1.21 1.04 1sl1B1 ILE 4 HG23 -0.27 0.02 -0.27 -0.04 0.93 0.37 1sl1B1 ILE 4 HD13 -0.10 -0.02 -0.25 -0.04 0.88 0.46 1sl1B1 ILE 5 H -0.17 0.65 0.37 -0.55 8.25 8.54 1sl1B1 ILE 5 HA -0.16 0.12 0.73 -0.75 4.18 4.11 1sl1B1 ILE 5 HB -0.11 -0.02 0.13 -0.04 1.89 1.84 1sl1B1 ILE 5 HG12 -0.07 0.01 -0.07 -0.04 1.49 1.32 1sl1B1 ILE 5 HG13 -0.09 0.09 -0.02 -0.04 1.21 1.15 1sl1B1 ILE 5 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.55 1sl1B1 ILE 5 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.71 1sl1B1 HIS 6 H -0.06 0.23 0.14 -0.55 8.41 8.18 1sl1B1 HIS 6 HA 0.04 0.10 0.84 -0.75 4.63 4.86 1sl1B1 HIS 6 HB2 0.03 -0.01 0.22 -0.04 3.26 3.46 1sl1B1 HIS 6 HB3 0.07 0.00 0.07 -0.04 3.20 3.30 1sl1B1 HIS 6 HD2 0.01 0.02 0.06 -0.04 6.97 7.01 1sl1B1 HIS 6 HE1 -0.05 -0.02 -0.08 -0.04 7.75 7.54 1sl1B1 LEU 7 H 0.07 0.52 0.26 -0.55 8.37 8.68 1sl1B1 LEU 7 HA 0.05 0.08 0.41 -0.75 4.35 4.13 1sl1B1 LEU 7 HB2 0.09 -0.01 -0.08 -0.04 1.64 1.60 1sl1B1 LEU 7 HB3 0.12 -0.07 0.01 -0.04 1.64 1.66 1sl1B1 LEU 7 HG -0.03 0.07 -0.10 -0.04 1.64 1.54 1sl1B1 LEU 7 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1sl1B1 LEU 7 HD23 -0.10 0.01 -0.22 -0.04 0.89 0.54 1sl1B1 THR 8 H 0.09 0.22 0.19 -0.55 8.28 8.23 1sl1B1 THR 8 HA 0.06 0.21 0.66 -0.75 4.39 4.57 1sl1B1 THR 8 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 1sl1B1 THR 8 HG23 0.05 0.07 -0.14 -0.04 1.22 1.16 1sl1B1 ASP 9 H 0.04 0.25 0.15 -0.55 8.40 8.29 1sl1B1 ASP 9 HA 0.06 0.09 0.42 -0.75 4.63 4.44 1sl1B1 ASP 9 HB2 0.02 0.04 0.17 -0.04 2.71 2.90 1sl1B1 ASP 9 HB3 0.02 0.11 -0.03 -0.04 2.70 2.76 1sl1B1 ASP 10 H 0.05 0.09 -0.11 -0.55 8.40 7.88 1sl1B1 ASP 10 HA 0.05 0.14 0.40 -0.75 4.63 4.46 1sl1B1 ASP 10 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 1sl1B1 ASP 10 HB3 0.03 0.08 -0.04 -0.04 2.70 2.72 1sl1B1 SER 11 H 0.07 0.05 -0.34 -0.55 8.46 7.69 1sl1B1 SER 11 HA 0.03 0.21 0.71 -0.75 4.49 4.70 1sl1B1 SER 11 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1sl1B1 SER 11 HB3 0.03 0.02 0.01 -0.04 3.93 3.94 1sl1B1 PHE 12 H 0.20 0.36 -0.22 -0.55 8.34 8.13 1sl1B1 PHE 12 HA -0.05 0.01 0.29 -0.75 4.62 4.11 1sl1B1 PHE 12 HB2 0.02 0.06 0.10 -0.04 3.15 3.28 1sl1B1 PHE 12 HB3 0.03 0.08 0.10 -0.04 3.06 3.22 1sl1B1 PHE 12 HD2 -0.00 -0.00 -0.21 -0.04 7.28 7.02 1sl1B1 PHE 12 HE2 0.01 0.03 -0.15 -0.04 7.38 7.23 1sl1B1 PHE 12 HZ -0.09 0.05 -0.15 -0.04 7.32 7.09 1sl1B1 ASP 13 H 0.20 0.23 -0.17 -0.55 8.40 8.10 1sl1B1 ASP 13 HA 0.11 0.03 0.31 -0.75 4.63 4.32 1sl1B1 ASP 13 HB2 0.12 0.02 0.07 -0.04 2.71 2.88 1sl1B1 ASP 13 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1sl1B1 THR 14 H -0.00 0.12 -0.31 -0.55 8.28 7.53 1sl1B1 THR 14 HA -0.04 0.12 0.40 -0.75 4.39 4.12 1sl1B1 THR 14 HB -0.01 -0.02 0.03 -0.04 4.32 4.29 1sl1B1 THR 14 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1sl1B1 ASP 15 H -0.09 0.66 0.03 -0.55 8.40 8.45 1sl1B1 ASP 15 HA -0.10 0.08 0.39 -0.75 4.63 4.25 1sl1B1 ASP 15 HB2 -0.15 -0.00 -0.05 -0.04 2.71 2.47 1sl1B1 ASP 15 HB3 -0.14 -0.02 -0.07 -0.04 2.70 2.44 1sl1B1 VAL 16 H -0.36 0.49 -0.30 -0.55 8.24 7.52 1sl1B1 VAL 16 HA -0.35 0.25 0.97 -0.75 4.13 4.25 1sl1B1 VAL 16 HB -1.29 0.00 0.05 -0.04 2.12 0.84 1sl1B1 VAL 16 HG13 -1.22 -0.01 -0.21 -0.04 0.97 -0.50 1sl1B1 VAL 16 HG23 -0.87 -0.02 -0.19 -0.04 0.95 -0.18 1sl1B1 LEU 17 H -0.35 0.21 0.09 -0.55 8.37 7.78 1sl1B1 LEU 17 HA -0.08 -0.04 0.42 -0.75 4.35 3.89 1sl1B1 LEU 17 HB2 -0.00 0.15 0.15 -0.04 1.64 1.89 1sl1B1 LEU 17 HB3 0.05 0.05 0.18 -0.04 1.64 1.89 1sl1B1 LEU 17 HG -0.07 -0.08 -0.01 -0.04 1.64 1.44 1sl1B1 LEU 17 HD13 0.26 -0.01 -0.00 -0.04 0.93 1.14 1sl1B1 LEU 17 HD23 0.13 0.03 -0.13 -0.04 0.89 0.88 1sl1B1 LYS 18 H -0.10 0.02 -0.57 -0.55 8.42 7.22 1sl1B1 LYS 18 HA -0.02 0.19 0.87 -0.75 4.32 4.61 1sl1B1 LYS 18 HB2 -0.04 0.08 0.06 -0.04 1.87 1.93 1sl1B1 LYS 18 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.74 1sl1B1 LYS 18 HG2 0.00 0.05 -0.06 -0.04 1.46 1.40 1sl1B1 LYS 18 HG3 -0.01 0.02 -0.38 -0.04 1.46 1.06 1sl1B1 LYS 18 HD2 -0.01 -0.07 -0.12 -0.04 1.69 1.45 1sl1B1 LYS 18 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1sl1B1 LYS 18 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 1sl1B1 LYS 18 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.79 1sl1B1 ALA 19 H -0.09 0.05 -0.30 -0.55 8.40 7.52 1sl1B1 ALA 19 HA -0.04 0.00 0.41 -0.75 4.34 3.95 1sl1B1 ALA 19 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.32 1sl1B1 ASP 20 H -0.03 0.09 0.14 -0.55 8.40 8.06 1sl1B1 ASP 20 HA -0.01 0.10 0.74 -0.75 4.63 4.71 1sl1B1 GLY 21 H -0.00 0.07 0.16 -0.55 8.43 8.12 1sl1B1 GLY 21 HA2 0.00 0.00 0.35 -0.51 4.01 3.85 1sl1B1 GLY 21 HA3 -0.00 0.21 0.73 -0.51 4.01 4.43 1sl1B1 ALA 22 H 0.00 0.16 0.19 -0.55 8.40 8.21 1sl1B1 ALA 22 HA 0.02 0.34 0.85 -0.75 4.34 4.80 1sl1B1 ALA 22 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1sl1B1 ILE 23 H 0.07 0.54 0.35 -0.55 8.25 8.66 1sl1B1 ILE 23 HA -0.00 0.24 1.06 -0.75 4.18 4.73 1sl1B1 ILE 23 HB 0.01 -0.13 0.10 -0.04 1.89 1.83 1sl1B1 ILE 23 HG12 -0.05 0.05 -0.26 -0.04 1.49 1.19 1sl1B1 ILE 23 HG13 -0.01 0.04 -0.51 -0.04 1.21 0.69 1sl1B1 ILE 23 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1sl1B1 ILE 23 HD13 -0.14 0.01 0.02 -0.04 0.88 0.74 1sl1B1 LEU 24 H -0.00 0.65 0.30 -0.55 8.37 8.77 1sl1B1 LEU 24 HA 0.09 0.24 0.97 -0.75 4.35 4.90 1sl1B1 LEU 24 HB2 -0.01 0.00 -0.03 -0.04 1.64 1.56 1sl1B1 LEU 24 HB3 -0.02 -0.05 0.14 -0.04 1.64 1.68 1sl1B1 LEU 24 HG 0.04 0.01 -0.38 -0.04 1.64 1.27 1sl1B1 LEU 24 HD13 0.13 0.02 -0.27 -0.04 0.93 0.78 1sl1B1 LEU 24 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1sl1B1 VAL 25 H 0.20 0.78 0.38 -0.55 8.24 9.05 1sl1B1 VAL 25 HA -0.03 0.27 0.92 -0.75 4.13 4.54 1sl1B1 VAL 25 HB 0.36 -0.02 0.14 -0.04 2.12 2.56 1sl1B1 VAL 25 HG13 -0.40 -0.04 -0.28 -0.04 0.97 0.22 1sl1B1 VAL 25 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.75 1sl1B1 ASP 26 H -0.06 0.66 0.44 -0.55 8.40 8.90 1sl1B1 ASP 26 HA 0.11 0.31 1.07 -0.75 4.63 5.37 1sl1B1 ASP 26 HB2 -0.01 0.04 -0.06 -0.04 2.71 2.64 1sl1B1 ASP 26 HB3 -0.04 0.02 0.17 -0.04 2.70 2.81 1sl1B1 PHE 27 H 0.40 0.68 0.32 -0.55 8.34 9.18 1sl1B1 PHE 27 HA 0.16 0.26 0.87 -0.75 4.62 5.15 1sl1B1 PHE 27 HB2 0.07 -0.05 0.30 -0.04 3.15 3.43 1sl1B1 PHE 27 HB3 0.04 -0.02 0.08 -0.04 3.06 3.13 1sl1B1 PHE 27 HD2 0.07 0.13 0.02 -0.04 7.28 7.45 1sl1B1 PHE 27 HE2 0.07 -0.03 -0.14 -0.04 7.38 7.24 1sl1B1 PHE 27 HZ 0.16 0.03 -0.16 -0.04 7.32 7.31 1sl1B1 TRP 28 H 0.03 0.47 0.34 -0.55 7.97 8.26 1sl1B1 TRP 28 HA -0.08 0.13 0.85 -0.75 4.62 4.77 1sl1B1 TRP 28 HB2 -0.11 -0.03 0.04 -0.04 3.23 3.10 1sl1B1 TRP 28 HB3 -0.04 0.07 -0.30 -0.04 3.23 2.91 1sl1B1 TRP 28 HD1 -0.05 0.26 -0.11 -0.04 7.22 7.28 1sl1B1 TRP 28 HE1 -0.01 -0.03 -0.30 -0.04 10.20 9.82 1sl1B1 TRP 28 HE3 -0.14 0.14 -0.38 -0.04 7.59 7.17 1sl1B1 TRP 28 HZ2 -0.01 0.04 -0.09 -0.04 7.44 7.34 1sl1B1 TRP 28 HZ3 -0.08 0.04 -0.18 -0.04 7.13 6.87 1sl1B1 TRP 28 HH2 -0.04 0.05 -0.07 -0.04 7.19 7.08 1sl1B1 ALA 29 H -0.08 0.31 0.18 -0.55 8.40 8.26 1sl1B1 ALA 29 HA -0.90 0.07 0.80 -0.75 4.34 3.56 1sl1B1 ALA 29 HB3 -1.59 0.03 -0.04 -0.04 1.41 -0.23 1sl1B1 GLU 30 H -0.59 0.16 0.13 -0.55 8.60 7.76 1sl1B1 GLU 30 HA 0.22 0.13 0.42 -0.75 4.29 4.31 1sl1B1 GLU 30 HB2 -0.06 0.01 0.11 -0.04 2.09 2.11 1sl1B1 GLU 30 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 1sl1B1 GLU 30 HG2 0.09 0.03 -0.02 -0.04 2.34 2.40 1sl1B1 GLU 30 HG3 0.12 0.04 -0.16 -0.04 2.34 2.29 1sl1B1 TRP 31 H -0.80 0.00 -0.21 -0.55 7.97 6.41 1sl1B1 TRP 31 HA 0.05 0.22 0.52 -0.75 4.62 4.65 1sl1B1 TRP 31 HB2 0.02 0.05 0.14 -0.04 3.23 3.39 1sl1B1 TRP 31 HB3 0.01 0.04 0.05 -0.04 3.23 3.29 1sl1B1 TRP 31 HD1 -0.02 0.03 0.01 -0.04 7.22 7.19 1sl1B1 TRP 31 HE1 -0.05 0.03 -0.01 -0.04 10.20 10.12 1sl1B1 TRP 31 HE3 0.02 0.02 -0.35 -0.04 7.59 7.24 1sl1B1 TRP 31 HZ2 -0.03 0.04 -0.07 -0.04 7.44 7.33 1sl1B1 TRP 31 HZ3 0.01 0.02 -0.09 -0.04 7.13 7.04 1sl1B1 TRP 31 HH2 -0.00 0.06 -0.09 -0.04 7.19 7.11 1sl1B1 CYS 32 H -0.14 0.35 -0.54 -0.55 8.50 7.62 1sl1B1 CYS 32 HA 0.20 0.20 0.89 -0.75 4.58 5.11 1sl1B1 CYS 32 HB2 -0.24 0.02 -0.03 -0.04 2.97 2.68 1sl1B1 CYS 32 HB3 -0.13 0.04 0.15 -0.04 2.97 2.99 1sl1B1 GLY 33 H 0.12 0.24 0.17 -0.55 8.43 8.41 1sl1B1 GLY 33 HA2 0.06 0.10 0.40 -0.51 4.01 4.06 1sl1B1 GLY 33 HA3 0.06 0.10 0.35 -0.51 4.01 4.01 1sl1B1 PRO 34 HA 0.02 0.09 0.49 -0.51 4.44 4.52 1sl1B1 PRO 34 HB2 0.03 0.13 0.13 -0.04 2.28 2.53 1sl1B1 PRO 34 HB3 0.02 -0.03 0.16 -0.04 2.02 2.13 1sl1B1 PRO 34 HG2 0.05 0.12 0.12 -0.04 2.03 2.27 1sl1B1 PRO 34 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1sl1B1 PRO 34 HD2 0.07 0.05 0.09 -0.04 3.68 3.85 1sl1B1 PRO 34 HD3 0.06 0.11 0.20 -0.04 3.65 3.98 1sl1B1 CYS 35 H 0.04 0.14 -0.46 -0.55 8.50 7.67 1sl1B1 CYS 35 HA 0.03 0.04 0.44 -0.75 4.58 4.33 1sl1B1 CYS 35 HB2 0.07 0.26 0.17 -0.04 2.97 3.43 1sl1B1 CYS 35 HB3 0.20 -0.00 -0.01 -0.04 2.97 3.12 1sl1B1 LYS 36 H 0.03 0.49 -0.06 -0.55 8.42 8.32 1sl1B1 LYS 36 HA -0.05 0.00 0.43 -0.75 4.32 3.95 1sl1B1 LYS 36 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1sl1B1 LYS 36 HB3 0.02 0.12 0.15 -0.04 1.79 2.05 1sl1B1 MET 37 H -0.00 0.26 -0.39 -0.55 8.47 7.79 1sl1B1 MET 37 HA -0.02 0.06 0.47 -0.75 4.52 4.28 1sl1B1 MET 37 HB2 -0.00 0.12 0.22 -0.04 2.15 2.45 1sl1B1 MET 37 HB3 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1sl1B1 MET 37 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 1sl1B1 MET 37 HG3 0.01 0.08 0.01 -0.04 2.56 2.61 1sl1B1 MET 37 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1sl1B1 ILE 38 H -0.03 0.40 -0.04 -0.55 8.25 8.03 1sl1B1 ILE 38 HA -0.04 0.09 0.50 -0.75 4.18 3.98 1sl1B1 ILE 38 HB -0.03 -0.02 0.12 -0.04 1.89 1.92 1sl1B1 ILE 38 HG12 -0.06 -0.08 -0.04 -0.04 1.49 1.27 1sl1B1 ILE 38 HG13 -0.04 0.06 0.04 -0.04 1.21 1.23 1sl1B1 ILE 38 HG23 -0.05 0.03 -0.04 -0.04 0.93 0.82 1sl1B1 ILE 38 HD13 -0.03 -0.03 -0.00 -0.04 0.88 0.78 1sl1B1 ALA 39 H -0.11 0.37 -0.33 -0.55 8.40 7.79 1sl1B1 ALA 39 HA -0.21 -0.03 0.31 -0.75 4.34 3.66 1sl1B1 ALA 39 HB3 -0.23 0.05 0.06 -0.04 1.41 1.25 1sl1B1 PRO 40 HA -0.06 0.04 0.47 -0.51 4.44 4.38 1sl1B1 PRO 40 HB2 -0.03 0.01 0.01 -0.04 2.28 2.22 1sl1B1 PRO 40 HB3 -0.04 0.02 0.10 -0.04 2.02 2.05 1sl1B1 PRO 40 HG2 -0.04 0.08 0.04 -0.04 2.03 2.07 1sl1B1 PRO 40 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1sl1B1 PRO 40 HD2 -0.07 0.18 -0.26 -0.04 3.68 3.49 1sl1B1 PRO 40 HD3 -0.07 0.10 0.11 -0.04 3.65 3.75 1sl1B1 ILE 41 H -0.05 0.30 -0.53 -0.55 8.25 7.42 1sl1B1 ILE 41 HA -0.03 0.01 0.47 -0.75 4.18 3.88 1sl1B1 ILE 41 HB -0.04 0.25 0.15 -0.04 1.89 2.20 1sl1B1 ILE 41 HG12 -0.03 0.17 0.07 -0.04 1.49 1.66 1sl1B1 ILE 41 HG13 -0.02 0.04 0.02 -0.04 1.21 1.20 1sl1B1 ILE 41 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1sl1B1 ILE 41 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 1sl1B1 LEU 42 H -0.08 0.60 -0.04 -0.55 8.37 8.30 1sl1B1 LEU 42 HA -0.06 -0.01 0.40 -0.75 4.35 3.91 1sl1B1 LEU 42 HB2 -0.13 0.18 0.14 -0.04 1.64 1.79 1sl1B1 LEU 42 HB3 -0.11 -0.04 -0.07 -0.04 1.64 1.39 1sl1B1 LEU 42 HG -0.08 0.05 -0.07 -0.04 1.64 1.50 1sl1B1 LEU 42 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.61 1sl1B1 LEU 42 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1sl1B1 ASP 43 H -0.07 0.38 -0.25 -0.55 8.40 7.91 1sl1B1 ASP 43 HA -0.05 0.05 0.34 -0.75 4.63 4.20 1sl1B1 ASP 43 HB2 -0.04 0.15 0.11 -0.04 2.71 2.89 1sl1B1 ASP 43 HB3 -0.03 -0.00 0.01 -0.04 2.70 2.63 1sl1B1 GLU 44 H -0.03 0.32 -0.34 -0.55 8.60 8.01 1sl1B1 GLU 44 HA 0.00 0.08 0.53 -0.75 4.29 4.14 1sl1B1 GLU 44 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 1sl1B1 GLU 44 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 1sl1B1 GLU 44 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1sl1B1 GLU 44 HG3 -0.02 0.27 0.14 -0.04 2.34 2.69 1sl1B1 ILE 45 H -0.01 0.50 -0.03 -0.55 8.25 8.15 1sl1B1 ILE 45 HA 0.10 0.01 0.39 -0.75 4.18 3.93 1sl1B1 ILE 45 HB -0.07 0.09 0.12 -0.04 1.89 1.99 1sl1B1 ILE 45 HG12 -0.10 -0.05 -0.07 -0.04 1.49 1.22 1sl1B1 ILE 45 HG13 -0.09 -0.02 -0.01 -0.04 1.21 1.06 1sl1B1 ILE 45 HG23 -0.29 -0.00 -0.25 -0.04 0.93 0.35 1sl1B1 ILE 45 HD13 0.00 0.05 0.02 -0.04 0.88 0.90 1sl1B1 ALA 46 H -0.02 0.52 -0.29 -0.55 8.40 8.07 1sl1B1 ALA 46 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 1sl1B1 ALA 46 HB3 -0.04 0.06 -0.00 -0.04 1.41 1.39 1sl1B1 ASP 47 H 0.02 0.28 -0.34 -0.55 8.40 7.81 1sl1B1 ASP 47 HA 0.01 0.08 0.54 -0.75 4.63 4.51 1sl1B1 ASP 47 HB2 0.01 0.10 0.21 -0.04 2.71 2.99 1sl1B1 ASP 47 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.61 1sl1B1 GLU 48 H 0.09 0.43 -0.03 -0.55 8.60 8.55 1sl1B1 GLU 48 HA -0.01 0.08 0.55 -0.75 4.29 4.16 1sl1B1 GLU 48 HB2 0.23 0.01 0.06 -0.04 2.09 2.35 1sl1B1 GLU 48 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 1sl1B1 GLU 48 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1sl1B1 GLU 48 HG3 0.07 0.44 0.13 -0.04 2.34 2.93 1sl1B1 TYR 49 H 0.25 0.48 -0.24 -0.55 8.29 8.23 1sl1B1 TYR 49 HA -0.02 0.19 0.85 -0.75 4.56 4.83 1sl1B1 TYR 49 HB2 -0.02 0.16 0.01 -0.04 3.06 3.16 1sl1B1 TYR 49 HB3 -0.02 -0.14 0.09 -0.04 2.98 2.87 1sl1B1 TYR 49 HD2 -0.02 0.04 -0.08 -0.04 7.15 7.05 1sl1B1 TYR 49 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1sl1B1 GLN 50 H 0.04 0.24 -0.40 -0.55 8.47 7.81 1sl1B1 GLN 50 HA 0.03 0.08 0.54 -0.75 4.36 4.25 1sl1B1 GLN 50 HB2 0.00 -0.08 0.10 -0.04 2.15 2.13 1sl1B1 GLN 50 HB3 0.01 0.16 0.25 -0.04 2.02 2.40 1sl1B1 GLN 50 HG2 -0.00 0.22 0.13 -0.04 2.40 2.71 1sl1B1 GLN 50 HG3 -0.01 -0.09 0.02 -0.04 2.39 2.28 1sl1B1 GLN 50 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1sl1B1 GLN 50 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1sl1B1 GLY 51 H 0.01 0.18 0.23 -0.55 8.43 8.30 1sl1B1 GLY 51 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 1sl1B1 GLY 51 HA3 -0.01 0.16 0.72 -0.51 4.01 4.37 1sl1B1 LYS 52 H 0.03 0.59 -0.18 -0.55 8.42 8.30 1sl1B1 LYS 52 HA 0.01 0.14 0.93 -0.75 4.32 4.64 1sl1B1 LYS 52 HB2 0.05 0.06 0.04 -0.04 1.87 1.98 1sl1B1 LYS 52 HB3 0.03 -0.08 0.07 -0.04 1.79 1.77 1sl1B1 LYS 52 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.22 1sl1B1 LYS 52 HG3 -0.04 0.10 -0.27 -0.04 1.46 1.21 1sl1B1 LYS 52 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.53 1sl1B1 LYS 52 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1sl1B1 LYS 52 HE2 -0.22 -0.06 -0.00 -0.04 2.99 2.66 1sl1B1 LYS 52 HE3 -0.20 0.14 0.01 -0.04 2.99 2.89 1sl1B1 LEU 53 H 0.07 0.51 0.30 -0.55 8.37 8.70 1sl1B1 LEU 53 HA 0.02 0.19 0.73 -0.75 4.35 4.54 1sl1B1 LEU 53 HB2 0.08 0.05 -0.20 -0.04 1.64 1.53 1sl1B1 LEU 53 HB3 0.11 -0.02 -0.07 -0.04 1.64 1.62 1sl1B1 LEU 53 HG -0.03 -0.03 -0.43 -0.04 1.64 1.11 1sl1B1 LEU 53 HD13 -0.02 0.04 -0.15 -0.04 0.93 0.76 1sl1B1 LEU 53 HD23 -0.17 -0.02 -0.17 -0.04 0.89 0.49 1sl1B1 THR 54 H -0.01 0.47 0.22 -0.55 8.28 8.41 1sl1B1 THR 54 HA -0.02 0.19 1.00 -0.75 4.39 4.80 1sl1B1 THR 54 HB -0.04 0.07 0.20 -0.04 4.32 4.51 1sl1B1 THR 54 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1sl1B1 VAL 55 H -0.05 0.27 0.16 -0.55 8.24 8.07 1sl1B1 VAL 55 HA -0.05 0.18 0.92 -0.75 4.13 4.42 1sl1B1 VAL 55 HB -0.07 0.00 0.14 -0.04 2.12 2.15 1sl1B1 VAL 55 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 1sl1B1 VAL 55 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 1sl1B1 ALA 56 H -0.06 0.87 0.40 -0.55 8.40 9.06 1sl1B1 ALA 56 HA -0.12 0.23 1.07 -0.75 4.34 4.76 1sl1B1 ALA 56 HB3 -0.11 -0.01 -0.09 -0.04 1.41 1.16 1sl1B1 LYS 57 H -0.06 0.70 0.41 -0.55 8.42 8.91 1sl1B1 LYS 57 HA 0.02 0.15 1.13 -0.75 4.32 4.85 1sl1B1 LYS 57 HB2 0.09 0.00 0.05 -0.04 1.87 1.98 1sl1B1 LYS 57 HB3 0.20 -0.04 -0.02 -0.04 1.79 1.89 1sl1B1 LYS 57 HG2 -0.16 0.02 -0.07 -0.04 1.46 1.21 1sl1B1 LYS 57 HG3 -0.12 -0.01 -0.41 -0.04 1.46 0.87 1sl1B1 LYS 57 HD2 -0.24 0.03 -0.13 -0.04 1.69 1.30 1sl1B1 LYS 57 HD3 -0.14 0.01 -0.13 -0.04 1.68 1.38 1sl1B1 LYS 57 HE2 -0.90 -0.05 -0.11 -0.04 2.99 1.90 1sl1B1 LYS 57 HE3 -0.88 -0.01 -0.10 -0.04 2.99 1.96 1sl1B1 LEU 58 H 0.13 0.78 0.26 -0.55 8.37 8.99 1sl1B1 LEU 58 HA 0.10 0.19 0.88 -0.75 4.35 4.76 1sl1B1 LEU 58 HB2 -0.06 0.02 -0.21 -0.04 1.64 1.35 1sl1B1 LEU 58 HB3 -0.39 -0.00 0.01 -0.04 1.64 1.22 1sl1B1 LEU 58 HG 0.01 0.03 -0.50 -0.04 1.64 1.14 1sl1B1 LEU 58 HD13 0.08 0.01 -0.26 -0.04 0.93 0.72 1sl1B1 LEU 58 HD23 0.13 -0.00 -0.13 -0.04 0.89 0.85 1sl1B1 ASN 59 H -0.01 0.25 0.07 -0.55 8.53 8.29 1sl1B1 ASN 59 HA -1.19 0.22 0.68 -0.75 4.76 3.71 1sl1B1 ASN 59 HB2 -0.72 0.09 0.07 -0.04 2.88 2.28 1sl1B1 ASN 59 HB3 -0.25 0.03 0.21 -0.04 2.79 2.74 1sl1B1 ASN 59 HD21 -0.69 -0.09 0.05 -0.04 7.03 6.26 1sl1B1 ASN 59 HD22 -1.68 0.10 -0.03 -0.04 7.74 6.08 1sl1B1 ILE 60 H -0.35 0.55 0.35 -0.55 8.25 8.26 1sl1B1 ILE 60 HA -0.03 0.18 0.26 -0.75 4.18 3.84 1sl1B1 ILE 60 HB 0.02 0.05 0.04 -0.04 1.89 1.97 1sl1B1 ILE 60 HG12 -0.26 0.16 0.02 -0.04 1.49 1.37 1sl1B1 ILE 60 HG13 -0.05 -0.01 -0.22 -0.04 1.21 0.88 1sl1B1 ILE 60 HG23 0.12 0.01 0.03 -0.04 0.93 1.04 1sl1B1 ILE 60 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.67 1sl1B1 ASP 61 H -0.23 0.00 -0.28 -0.55 8.40 7.35 1sl1B1 ASP 61 HA 0.02 0.23 0.66 -0.75 4.63 4.78 1sl1B1 ASP 61 HB2 -0.10 -0.08 0.06 -0.04 2.71 2.55 1sl1B1 ASP 61 HB3 0.03 0.08 0.01 -0.04 2.70 2.78 1sl1B1 GLN 62 H -0.14 0.05 -0.10 -0.55 8.47 7.74 1sl1B1 GLN 62 HA -0.03 0.16 0.62 -0.75 4.36 4.36 1sl1B1 GLN 62 HB2 -0.07 0.04 0.09 -0.04 2.15 2.17 1sl1B1 GLN 62 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1sl1B1 GLN 62 HG2 -0.05 0.06 -0.00 -0.04 2.40 2.36 1sl1B1 GLN 62 HG3 -0.15 -0.16 0.04 -0.04 2.39 2.07 1sl1B1 GLN 62 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1sl1B1 GLN 62 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 1sl1B1 ASN 63 H -0.05 0.29 -0.27 -0.55 8.53 7.96 1sl1B1 ASN 63 HA -0.00 0.14 0.79 -0.75 4.76 4.94 1sl1B1 ASN 63 HB2 0.00 0.08 0.06 -0.04 2.88 2.99 1sl1B1 ASN 63 HB3 0.02 -0.16 0.09 -0.04 2.79 2.70 1sl1B1 ASN 63 HD21 0.02 0.13 0.02 -0.04 7.03 7.16 1sl1B1 ASN 63 HD22 -0.03 0.12 0.03 -0.04 7.74 7.82 1sl1B1 PRO 64 HA 0.01 0.17 0.58 -0.51 4.44 4.70 1sl1B1 PRO 64 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1sl1B1 PRO 64 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 1sl1B1 PRO 64 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.95 1sl1B1 PRO 64 HG3 0.00 0.08 0.00 -0.04 2.03 2.07 1sl1B1 PRO 64 HD2 -0.00 0.09 -0.01 -0.04 3.68 3.72 1sl1B1 PRO 64 HD3 -0.01 0.25 -0.46 -0.04 3.65 3.39 1sl1B1 GLY 65 H -0.00 0.01 -0.32 -0.55 8.43 7.56 1sl1B1 GLY 65 HA2 -0.02 0.20 0.50 -0.51 4.01 4.18 1sl1B1 GLY 65 HA3 -0.02 0.00 0.25 -0.51 4.01 3.74 1sl1B1 THR 66 H -0.02 0.10 -0.17 -0.55 8.28 7.65 1sl1B1 THR 66 HA -0.13 0.22 0.66 -0.75 4.39 4.38 1sl1B1 THR 66 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 1sl1B1 THR 66 HG23 -0.75 0.02 -0.20 -0.04 1.22 0.25 1sl1B1 ALA 67 H 0.07 0.10 -0.05 -0.55 8.40 7.98 1sl1B1 ALA 67 HA -0.21 0.01 0.23 -0.75 4.34 3.62 1sl1B1 ALA 67 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 1sl1B1 PRO 68 HA -0.06 0.14 0.36 -0.51 4.44 4.37 1sl1B1 PRO 68 HB2 -0.06 0.07 -0.06 -0.04 2.28 2.18 1sl1B1 PRO 68 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 1sl1B1 PRO 68 HG2 -0.03 0.14 0.04 -0.04 2.03 2.14 1sl1B1 PRO 68 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1sl1B1 PRO 68 HD2 -0.04 0.03 -0.69 -0.04 3.68 2.93 1sl1B1 PRO 68 HD3 -0.02 0.01 -0.06 -0.04 3.65 3.55 1sl1B1 LYS 69 H -0.16 0.40 -0.44 -0.55 8.42 7.67 1sl1B1 LYS 69 HA -0.21 0.03 0.36 -0.75 4.32 3.75 1sl1B1 LYS 69 HB2 -0.56 0.14 0.07 -0.04 1.87 1.48 1sl1B1 LYS 69 HB3 -0.52 -0.05 0.09 -0.04 1.79 1.27 1sl1B1 LYS 69 HG2 -0.15 -0.04 0.04 -0.04 1.46 1.26 1sl1B1 LYS 69 HG3 -0.16 0.13 0.12 -0.04 1.46 1.51 1sl1B1 LYS 69 HD2 -0.17 -0.05 0.04 -0.04 1.69 1.47 1sl1B1 LYS 69 HD3 -0.15 -0.02 0.02 -0.04 1.68 1.49 1sl1B1 LYS 69 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 1sl1B1 LYS 69 HE3 -0.07 0.11 0.02 -0.04 2.99 3.01 1sl1B1 TYR 70 H -0.12 0.62 -0.41 -0.55 8.29 7.83 1sl1B1 TYR 70 HA -0.03 0.19 0.88 -0.75 4.56 4.85 1sl1B1 TYR 70 HB2 -0.23 0.02 -0.02 -0.04 3.06 2.79 1sl1B1 TYR 70 HB3 -0.08 -0.07 0.13 -0.04 2.98 2.92 1sl1B1 TYR 70 HD2 -0.02 0.01 -0.10 -0.04 7.15 7.01 1sl1B1 TYR 70 HE2 0.08 -0.04 -0.11 -0.04 6.85 6.75 1sl1B1 GLY 71 H -0.06 0.50 -0.19 -0.55 8.43 8.13 1sl1B1 GLY 71 HA2 -0.03 0.04 0.34 -0.51 4.01 3.86 1sl1B1 GLY 71 HA3 -0.01 0.02 0.51 -0.51 4.01 4.01 1sl1B1 ILE 72 H -0.04 0.32 0.06 -0.55 8.25 8.04 1sl1B1 ILE 72 HA -0.06 -0.09 0.40 -0.75 4.18 3.68 1sl1B1 ILE 72 HB -0.10 0.15 -0.32 -0.04 1.89 1.58 1sl1B1 ILE 72 HG12 -0.23 -0.00 -0.00 -0.04 1.49 1.21 1sl1B1 ILE 72 HG13 -0.24 0.08 -0.28 -0.04 1.21 0.72 1sl1B1 ILE 72 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1sl1B1 ILE 72 HD13 -0.78 -0.05 -0.05 -0.04 0.88 -0.04 1sl1B1 ARG 73 H -0.01 0.06 0.13 -0.55 8.46 8.08 1sl1B1 ARG 73 HA 0.01 0.25 0.78 -0.75 4.34 4.62 1sl1B1 GLY 74 H 0.01 0.10 0.09 -0.55 8.43 8.08 1sl1B1 GLY 74 HA2 0.05 0.14 0.52 -0.51 4.01 4.21 1sl1B1 GLY 74 HA3 0.03 0.06 0.22 -0.51 4.01 3.81 1sl1B1 ILE 75 H 0.06 0.27 0.13 -0.55 8.25 8.16 1sl1B1 ILE 75 HA 0.06 0.12 0.66 -0.75 4.18 4.27 1sl1B1 ILE 75 HB 0.03 0.01 0.08 -0.04 1.89 1.98 1sl1B1 ILE 75 HG12 0.06 0.02 -0.04 -0.04 1.49 1.49 1sl1B1 ILE 75 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.09 1sl1B1 ILE 75 HG23 0.04 0.00 -0.32 -0.04 0.93 0.61 1sl1B1 ILE 75 HD13 -0.32 -0.02 -0.11 -0.04 0.88 0.39 1sl1B1 PRO 76 HA 0.11 0.27 0.54 -0.51 4.44 4.85 1sl1B1 PRO 76 HB2 0.06 0.10 -0.11 -0.04 2.28 2.29 1sl1B1 PRO 76 HB3 0.08 -0.04 0.04 -0.04 2.02 2.06 1sl1B1 PRO 76 HG2 0.01 0.06 -0.14 -0.04 2.03 1.93 1sl1B1 PRO 76 HG3 0.01 0.10 -0.16 -0.04 2.03 1.94 1sl1B1 PRO 76 HD2 0.02 0.03 0.16 -0.04 3.68 3.85 1sl1B1 PRO 76 HD3 0.03 -0.04 -0.12 -0.04 3.65 3.49 1sl1B1 THR 77 H 0.18 0.41 0.36 -0.55 8.28 8.68 1sl1B1 THR 77 HA 0.05 0.18 1.06 -0.75 4.39 4.93 1sl1B1 THR 77 HB 0.12 -0.09 0.26 -0.04 4.32 4.57 1sl1B1 THR 77 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1sl1B1 LEU 78 H 0.03 0.73 0.37 -0.55 8.37 8.94 1sl1B1 LEU 78 HA 0.14 0.36 1.07 -0.75 4.35 5.16 1sl1B1 LEU 78 HB2 -0.02 -0.06 0.19 -0.04 1.64 1.71 1sl1B1 LEU 78 HB3 0.07 0.02 -0.04 -0.04 1.64 1.65 1sl1B1 LEU 78 HG -0.00 0.03 -0.12 -0.04 1.64 1.50 1sl1B1 LEU 78 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1sl1B1 LEU 78 HD23 0.03 0.00 -0.20 -0.04 0.89 0.68 1sl1B1 LEU 79 H 0.21 0.61 0.35 -0.55 8.37 9.00 1sl1B1 LEU 79 HA -0.00 0.24 1.15 -0.75 4.35 4.99 1sl1B1 LEU 79 HB2 0.32 -0.03 0.12 -0.04 1.64 2.01 1sl1B1 LEU 79 HB3 -0.42 0.01 -0.07 -0.04 1.64 1.12 1sl1B1 LEU 79 HG -0.26 0.05 -0.01 -0.04 1.64 1.38 1sl1B1 LEU 79 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.72 1sl1B1 LEU 79 HD23 -0.24 -0.00 -0.06 -0.04 0.89 0.55 1sl1B1 LEU 80 H -0.04 0.78 0.39 -0.55 8.37 8.95 1sl1B1 LEU 80 HA 0.05 0.20 0.94 -0.75 4.35 4.77 1sl1B1 LEU 80 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 1sl1B1 LEU 80 HB3 -0.05 -0.12 0.24 -0.04 1.64 1.66 1sl1B1 LEU 80 HG -0.07 0.03 -0.21 -0.04 1.64 1.36 1sl1B1 LEU 80 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.75 1sl1B1 LEU 80 HD23 -0.25 0.00 -0.14 -0.04 0.89 0.46 1sl1B1 PHE 81 H 0.23 0.84 0.44 -0.55 8.34 9.29 1sl1B1 PHE 81 HA -0.00 0.27 0.98 -0.75 4.62 5.11 1sl1B1 PHE 81 HB2 -0.05 0.04 0.13 -0.04 3.15 3.22 1sl1B1 PHE 81 HB3 -0.03 -0.05 -0.08 -0.04 3.06 2.86 1sl1B1 PHE 81 HD2 0.00 0.09 -0.24 -0.04 7.28 7.10 1sl1B1 PHE 81 HE2 0.09 -0.01 -0.14 -0.04 7.38 7.28 1sl1B1 PHE 81 HZ -0.39 -0.01 -0.14 -0.04 7.32 6.74 1sl1B1 LYS 82 H 0.13 0.53 0.21 -0.55 8.42 8.74 1sl1B1 LYS 82 HA 0.05 0.19 0.64 -0.75 4.32 4.45 1sl1B1 ASN 83 H 0.04 0.32 0.11 -0.55 8.53 8.45 1sl1B1 ASN 83 HA 0.03 0.11 0.33 -0.75 4.76 4.47 1sl1B1 ASN 83 HB2 0.03 0.22 -0.07 -0.04 2.88 3.02 1sl1B1 ASN 83 HB3 0.03 -0.00 0.26 -0.04 2.79 3.03 1sl1B1 ASN 83 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1sl1B1 ASN 83 HD22 0.02 0.05 -0.12 -0.04 7.74 7.65 1sl1B1 GLY 84 H 0.08 0.08 -0.16 -0.55 8.43 7.88 1sl1B1 GLY 84 HA2 0.08 -0.09 0.29 -0.51 4.01 3.79 1sl1B1 GLY 84 HA3 0.08 0.23 0.51 -0.51 4.01 4.31 1sl1B1 GLU 85 H 0.18 0.11 -0.32 -0.55 8.60 8.02 1sl1B1 GLU 85 HA 0.21 0.12 0.74 -0.75 4.29 4.61 1sl1B1 GLU 85 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 1sl1B1 GLU 85 HB3 0.09 0.08 -0.17 -0.04 1.99 1.95 1sl1B1 GLU 85 HG2 0.07 0.30 -0.04 -0.04 2.34 2.63 1sl1B1 GLU 85 HG3 0.04 -0.06 -0.21 -0.04 2.34 2.06 1sl1B1 VAL 86 H 0.03 0.15 0.10 -0.55 8.24 7.97 1sl1B1 VAL 86 HA -0.51 0.12 0.60 -0.75 4.13 3.59 1sl1B1 VAL 86 HB -0.08 0.01 0.14 -0.04 2.12 2.14 1sl1B1 VAL 86 HG13 -0.21 -0.00 -0.20 -0.04 0.97 0.51 1sl1B1 VAL 86 HG23 -0.45 -0.01 -0.04 -0.04 0.95 0.41 1sl1B1 ALA 87 H -0.15 0.72 0.48 -0.55 8.40 8.90 1sl1B1 ALA 87 HA -0.03 0.14 0.79 -0.75 4.34 4.48 1sl1B1 ALA 87 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35 1sl1B1 ALA 88 H -0.07 0.29 0.31 -0.55 8.40 8.38 1sl1B1 ALA 88 HA 0.05 0.15 0.68 -0.75 4.34 4.47 1sl1B1 ALA 88 HB3 0.07 0.02 -0.04 -0.04 1.41 1.42 1sl1B1 THR 89 H 0.13 0.26 0.17 -0.55 8.28 8.29 1sl1B1 THR 89 HA 0.07 0.29 0.99 -0.75 4.39 4.98 1sl1B1 THR 89 HB -0.03 0.03 0.02 -0.04 4.32 4.30 1sl1B1 THR 89 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1sl1B1 LYS 90 H -0.11 0.60 0.35 -0.55 8.42 8.71 1sl1B1 LYS 90 HA -0.18 0.15 0.84 -0.75 4.32 4.38 1sl1B1 LYS 90 HB2 -0.87 -0.01 -0.01 -0.04 1.87 0.94 1sl1B1 LYS 90 HB3 -0.36 -0.01 -0.09 -0.04 1.79 1.29 1sl1B1 LYS 90 HG2 -0.68 -0.03 -0.05 -0.04 1.46 0.66 1sl1B1 LYS 90 HG3 -0.28 -0.01 0.05 -0.04 1.46 1.18 1sl1B1 LYS 90 HD2 -0.20 0.30 0.16 -0.04 1.69 1.92 1sl1B1 LYS 90 HD3 -0.65 -0.08 -0.30 -0.04 1.68 0.61 1sl1B1 LYS 90 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1sl1B1 LYS 90 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1sl1B1 VAL 91 H -0.09 0.23 0.16 -0.55 8.24 7.98 1sl1B1 VAL 91 HA -0.03 0.23 1.14 -0.75 4.13 4.72 1sl1B1 VAL 91 HB -0.03 -0.00 0.07 -0.04 2.12 2.11 1sl1B1 VAL 91 HG13 0.00 0.01 -0.27 -0.04 0.97 0.67 1sl1B1 VAL 91 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 1sl1B1 GLY 92 H -0.01 0.67 0.19 -0.55 8.43 8.74 1sl1B1 GLY 92 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.75 1sl1B1 GLY 92 HA3 -0.02 0.20 0.85 -0.51 4.01 4.52 1sl1B1 ALA 93 H -0.01 0.14 0.08 -0.55 8.40 8.06 1sl1B1 ALA 93 HA -0.02 0.13 0.66 -0.75 4.34 4.36 1sl1B1 ALA 93 HB3 -0.01 0.02 0.18 -0.04 1.41 1.57 1sl1B1 LEU 94 H -0.04 0.33 0.00 -0.55 8.37 8.12 1sl1B1 LEU 94 HA -0.03 0.03 0.36 -0.75 4.35 3.96 1sl1B1 LEU 94 HB2 -0.05 0.03 -0.02 -0.04 1.64 1.55 1sl1B1 LEU 94 HB3 -0.03 -0.08 -0.06 -0.04 1.64 1.43 1sl1B1 LEU 94 HG -0.07 -0.02 -0.09 -0.04 1.64 1.42 1sl1B1 LEU 94 HD13 -0.09 0.02 -0.33 -0.04 0.93 0.49 1sl1B1 LEU 94 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.50 1sl1B1 SER 95 H -0.01 0.05 0.16 -0.55 8.46 8.11 1sl1B1 SER 95 HA -0.01 0.23 0.54 -0.75 4.49 4.50 1sl1B1 SER 95 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1sl1B1 SER 95 HB3 -0.00 0.14 0.14 -0.04 3.93 4.17 1sl1B1 LYS 96 H -0.00 0.23 0.16 -0.55 8.42 8.25 1sl1B1 LYS 96 HA 0.00 0.13 0.36 -0.75 4.32 4.05 1sl1B1 LYS 96 HB2 0.00 0.06 0.16 -0.04 1.87 2.04 1sl1B1 LYS 96 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1sl1B1 LYS 96 HG2 0.03 0.00 -0.11 -0.04 1.46 1.35 1sl1B1 LYS 96 HG3 0.02 0.03 0.07 -0.04 1.46 1.53 1sl1B1 LYS 96 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1sl1B1 LYS 96 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.65 1sl1B1 LYS 96 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1sl1B1 LYS 96 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 1sl1B1 GLY 97 H 0.01 0.04 -0.28 -0.55 8.43 7.65 1sl1B1 GLY 97 HA2 0.03 0.15 0.39 -0.51 4.01 4.08 1sl1B1 GLY 97 HA3 0.02 0.08 0.23 -0.51 4.01 3.83 1sl1B1 GLN 98 H 0.01 0.03 -0.14 -0.55 8.47 7.83 1sl1B1 GLN 98 HA 0.03 0.12 0.39 -0.75 4.36 4.15 1sl1B1 GLN 98 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 1sl1B1 GLN 98 HB3 -0.00 0.08 0.04 -0.04 2.02 2.10 1sl1B1 GLN 98 HG2 0.00 0.09 0.03 -0.04 2.40 2.48 1sl1B1 GLN 98 HG3 0.00 -0.13 0.10 -0.04 2.39 2.32 1sl1B1 GLN 98 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.97 1sl1B1 GLN 98 HE22 -0.01 0.06 0.00 -0.04 7.69 7.70 1sl1B1 LEU 99 H 0.02 0.48 -0.35 -0.55 8.37 7.97 1sl1B1 LEU 99 HA 0.10 0.07 0.41 -0.75 4.35 4.18 1sl1B1 LEU 99 HB2 -0.00 0.16 -0.04 -0.04 1.64 1.72 1sl1B1 LEU 99 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 1sl1B1 LEU 99 HG -0.01 -0.03 -0.10 -0.04 1.64 1.45 1sl1B1 LEU 99 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 1sl1B1 LEU 99 HD23 0.11 -0.00 -0.09 -0.04 0.89 0.87 1sl1B1 LYS 100 H 0.04 0.55 -0.08 -0.55 8.42 8.38 1sl1B1 LYS 100 HA 0.05 0.01 0.34 -0.75 4.32 3.97 1sl1B1 GLU 101 H 0.07 0.36 -0.54 -0.55 8.60 7.95 1sl1B1 GLU 101 HA 0.06 0.03 0.41 -0.75 4.29 4.04 1sl1B1 PHE 102 H 0.19 0.38 -0.15 -0.55 8.34 8.21 1sl1B1 PHE 102 HA -0.01 0.02 0.38 -0.75 4.62 4.25 1sl1B1 PHE 102 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 1sl1B1 PHE 102 HB3 -0.04 0.05 0.21 -0.04 3.06 3.24 1sl1B1 PHE 102 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.13 1sl1B1 PHE 102 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.17 1sl1B1 PHE 102 HZ -0.04 -0.08 -0.39 -0.04 7.32 6.77 1sl1B1 LEU 103 H 0.02 0.69 -0.16 -0.55 8.37 8.37 1sl1B1 LEU 103 HA -0.33 0.04 0.37 -0.75 4.35 3.67 1sl1B1 LEU 103 HB2 -0.15 0.03 0.08 -0.04 1.64 1.57 1sl1B1 LEU 103 HB3 -0.19 0.00 -0.08 -0.04 1.64 1.33 1sl1B1 LEU 103 HG -0.05 0.13 -0.08 -0.04 1.64 1.59 1sl1B1 LEU 103 HD13 -0.54 -0.01 -0.14 -0.04 0.93 0.19 1sl1B1 LEU 103 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 1sl1B1 ASP 104 H 0.07 0.54 0.01 -0.55 8.40 8.47 1sl1B1 ASP 104 HA 0.07 -0.01 0.32 -0.75 4.63 4.26 1sl1B1 ASP 104 HB2 0.05 0.04 0.12 -0.04 2.71 2.87 1sl1B1 ASP 104 HB3 0.03 -0.04 0.01 -0.04 2.70 2.67 1sl1B1 ALA 105 H -0.02 0.42 -0.45 -0.55 8.40 7.81 1sl1B1 ALA 105 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1sl1B1 ALA 105 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1sl1B1 ASN 106 H -0.19 0.37 -0.20 -0.55 8.53 7.97 1sl1B1 ASN 106 HA -0.11 0.11 0.77 -0.75 4.76 4.79 1sl1B1 ASN 106 HB2 -0.43 0.03 0.09 -0.04 2.88 2.53 1sl1B1 ASN 106 HB3 -0.23 -0.08 -0.02 -0.04 2.79 2.42 1sl1B1 ASN 106 HD21 -0.38 -0.17 -0.01 -0.04 7.03 6.43 1sl1B1 ASN 106 HD22 -1.12 0.56 0.09 -0.04 7.74 7.23 1sl1B1 LEU 107 H -0.08 0.69 -0.07 -0.55 8.37 8.36 1sl1B1 LEU 107 HA -0.04 0.04 0.30 -0.75 4.35 3.89 1sl1B1 LEU 107 HB2 0.01 0.10 -0.01 -0.04 1.64 1.70 1sl1B1 LEU 107 HB3 0.01 -0.03 0.03 -0.04 1.64 1.62 1sl1B1 LEU 107 HG 0.01 0.03 -0.02 -0.04 1.64 1.61 1sl1B1 LEU 107 HD13 -0.10 0.04 -0.11 -0.04 0.93 0.71 1sl1B1 LEU 107 HD23 0.15 -0.04 -0.20 -0.04 0.89 0.76