============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 1 0.840 5.923 -15.959 11.493 -99.200 -91.000 HIS 37 0.900 7.979 6.337 8.355 -99.200 -91.000 TYR 69 0.840 9.573 22.300 27.489 -99.200 -91.000 TRP 80 1.040 12.037 -4.840 14.589 -99.200 -91.000 TRP6 80 1.020 13.718 -6.485 14.386 -99.200 -91.000 TYR 87 0.840 10.682 4.926 22.328 -99.200 -91.000 PHE 91 1.000 12.021 12.507 20.690 -99.200 -91.000 HIS 100 0.900 16.678 11.697 19.490 -99.200 -91.000 PHE 105 1.000 11.726 8.403 16.478 -99.200 -91.000 PHE 107 1.000 5.357 10.011 12.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5sicI1 TYR 7 HA -0.05 -0.04 0.12 -0.75 4.56 3.83 5sicI1 TYR 7 HB2 -0.04 -0.00 -0.00 -0.04 3.06 2.98 5sicI1 TYR 7 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.92 5sicI1 TYR 7 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 5sicI1 TYR 7 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 5sicI1 ALA 8 H -0.18 0.09 0.02 -0.55 8.40 7.78 5sicI1 ALA 8 HA -0.43 0.09 0.55 -0.75 4.34 3.79 5sicI1 ALA 8 HB3 -0.32 -0.03 0.05 -0.04 1.41 1.08 5sicI1 PRO 9 HA -0.13 0.11 0.60 -0.51 4.44 4.51 5sicI1 PRO 9 HB2 -0.11 -0.08 0.15 -0.04 2.28 2.19 5sicI1 PRO 9 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 5sicI1 PRO 9 HG2 -0.25 0.01 0.10 -0.04 2.03 1.85 5sicI1 PRO 9 HG3 -0.84 0.16 0.07 -0.04 2.03 1.38 5sicI1 PRO 9 HD2 -0.37 -0.23 0.22 -0.04 3.68 3.25 5sicI1 PRO 9 HD3 -0.77 0.52 0.44 -0.04 3.65 3.80 5sicI1 SER 10 H -0.13 0.39 0.04 -0.55 8.46 8.21 5sicI1 SER 10 HA -0.15 0.19 0.64 -0.75 4.49 4.42 5sicI1 SER 10 HB2 -0.43 -0.05 -0.28 -0.04 3.95 3.16 5sicI1 SER 10 HB3 -0.23 -0.14 0.05 -0.04 3.93 3.57 5sicI1 ALA 11 H -0.03 0.37 0.18 -0.55 8.40 8.37 5sicI1 ALA 11 HA -0.02 0.19 0.78 -0.75 4.34 4.54 5sicI1 ALA 11 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 5sicI1 LEU 12 H 0.02 0.66 0.45 -0.55 8.37 8.95 5sicI1 LEU 12 HA 0.06 0.35 0.82 -0.75 4.35 4.82 5sicI1 LEU 12 HB2 0.07 -0.08 0.05 -0.04 1.64 1.64 5sicI1 LEU 12 HB3 0.09 0.01 0.03 -0.04 1.64 1.73 5sicI1 LEU 12 HG 0.09 -0.06 -0.50 -0.04 1.64 1.13 5sicI1 LEU 12 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.89 5sicI1 LEU 12 HD23 0.13 0.01 -0.27 -0.04 0.89 0.73 5sicI1 VAL 13 H 0.06 0.37 0.38 -0.55 8.24 8.50 5sicI1 VAL 13 HA 0.02 0.25 0.88 -0.75 4.13 4.52 5sicI1 VAL 13 HB 0.04 0.01 0.05 -0.04 2.12 2.17 5sicI1 VAL 13 HG13 0.02 0.01 0.02 -0.04 0.97 0.97 5sicI1 VAL 13 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 5sicI1 LEU 14 H -0.02 1.01 0.45 -0.55 8.37 9.25 5sicI1 LEU 14 HA 0.15 0.36 1.08 -0.75 4.35 5.19 5sicI1 LEU 14 HB2 -0.37 -0.08 0.10 -0.04 1.64 1.24 5sicI1 LEU 14 HB3 0.14 0.05 -0.02 -0.04 1.64 1.77 5sicI1 LEU 14 HG 0.19 0.07 -0.08 -0.04 1.64 1.79 5sicI1 LEU 14 HD13 0.05 -0.07 -0.34 -0.04 0.93 0.53 5sicI1 LEU 14 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 5sicI1 THR 15 H 0.17 0.36 0.38 -0.55 8.28 8.65 5sicI1 THR 15 HA 0.23 0.44 1.28 -0.75 4.39 5.59 5sicI1 THR 15 HB 0.07 -0.02 0.19 -0.04 4.32 4.51 5sicI1 THR 15 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 5sicI1 VAL 16 H 0.03 0.32 0.38 -0.55 8.24 8.42 5sicI1 VAL 16 HA -0.07 0.55 0.77 -0.75 4.13 4.62 5sicI1 VAL 16 HB -0.34 0.12 -0.05 -0.04 2.12 1.81 5sicI1 VAL 16 HG13 -0.36 -0.01 0.00 -0.04 0.97 0.56 5sicI1 VAL 16 HG23 -0.23 -0.02 -0.12 -0.04 0.95 0.54 5sicI1 GLY 17 H -0.05 0.40 0.32 -0.55 8.43 8.55 5sicI1 GLY 17 HA2 -0.05 -0.03 0.72 -0.51 4.01 4.14 5sicI1 GLY 17 HA3 -0.04 0.58 0.50 -0.51 4.01 4.55 5sicI1 LYS 18 H -0.05 0.04 0.16 -0.55 8.42 8.02 5sicI1 LYS 18 HA -0.07 0.28 0.70 -0.75 4.32 4.48 5sicI1 LYS 18 HB2 -0.05 -0.05 0.01 -0.04 1.87 1.74 5sicI1 LYS 18 HB3 -0.07 0.05 0.09 -0.04 1.79 1.82 5sicI1 LYS 18 HG2 -0.05 -0.08 0.14 -0.04 1.46 1.43 5sicI1 LYS 18 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 5sicI1 LYS 18 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.57 5sicI1 LYS 18 HD3 -0.07 0.13 -0.00 -0.04 1.68 1.70 5sicI1 LYS 18 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 5sicI1 LYS 18 HE3 -0.07 0.06 -0.12 -0.04 2.99 2.82 5sicI1 GLY 19 H -0.08 0.42 0.14 -0.55 8.43 8.36 5sicI1 GLY 19 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.77 5sicI1 GLY 19 HA3 -0.04 0.23 0.80 -0.51 4.01 4.49 5sicI1 VAL 20 H -0.03 0.21 0.12 -0.55 8.24 7.99 5sicI1 VAL 20 HA -0.04 0.14 0.55 -0.75 4.13 4.03 5sicI1 VAL 20 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 5sicI1 VAL 20 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.85 5sicI1 VAL 20 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 5sicI1 SER 21 H -0.03 0.25 -0.20 -0.55 8.46 7.93 5sicI1 SER 21 HA -0.05 0.10 0.47 -0.75 4.49 4.26 5sicI1 SER 21 HB2 -0.03 -0.04 -0.08 -0.04 3.95 3.77 5sicI1 SER 21 HB3 -0.03 0.12 -0.28 -0.04 3.93 3.71 5sicI1 ALA 22 H -0.04 0.14 -0.04 -0.55 8.40 7.92 5sicI1 ALA 22 HA -0.03 0.05 0.17 -0.75 4.34 3.78 5sicI1 ALA 22 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 5sicI1 THR 23 H -0.01 0.13 -0.19 -0.55 8.28 7.65 5sicI1 THR 23 HA -0.01 -0.04 0.37 -0.75 4.39 3.95 5sicI1 THR 23 HB -0.00 -0.00 0.04 -0.04 4.32 4.31 5sicI1 THR 23 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.06 5sicI1 THR 24 H -0.01 -0.10 0.06 -0.55 8.28 7.68 5sicI1 THR 24 HA -0.01 0.01 0.25 -0.75 4.39 3.89 5sicI1 THR 24 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 5sicI1 THR 24 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.24 5sicI1 ALA 25 H -0.01 0.00 0.05 -0.55 8.40 7.89 5sicI1 ALA 25 HA -0.02 0.05 0.39 -0.75 4.34 4.00 5sicI1 ALA 25 HB3 -0.03 0.13 0.04 -0.04 1.41 1.50 5sicI1 ALA 26 H -0.01 0.03 0.12 -0.55 8.40 8.00 5sicI1 ALA 26 HA -0.01 0.05 0.43 -0.75 4.34 4.07 5sicI1 ALA 26 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 5sicI1 PRO 27 HA -0.00 0.08 0.58 -0.51 4.44 4.59 5sicI1 PRO 27 HB2 0.03 0.03 -0.00 -0.04 2.28 2.29 5sicI1 PRO 27 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 5sicI1 PRO 27 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 5sicI1 PRO 27 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 5sicI1 PRO 27 HD2 0.00 0.05 0.23 -0.04 3.68 3.93 5sicI1 PRO 27 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 5sicI1 GLU 28 H -0.02 0.68 0.36 -0.55 8.60 9.07 5sicI1 GLU 28 HA -0.00 0.16 0.82 -0.75 4.29 4.52 5sicI1 GLU 28 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.17 5sicI1 GLU 28 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 5sicI1 GLU 28 HG2 -0.05 -0.07 0.16 -0.04 2.34 2.35 5sicI1 GLU 28 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 5sicI1 ARG 29 H 0.01 0.22 0.30 -0.55 8.46 8.44 5sicI1 ARG 29 HA 0.07 0.17 0.77 -0.75 4.34 4.60 5sicI1 ARG 29 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.82 5sicI1 ARG 29 HB3 0.20 0.01 -0.03 -0.04 1.80 1.95 5sicI1 ARG 29 HG2 0.05 -0.03 0.00 -0.04 1.67 1.66 5sicI1 ARG 29 HG3 0.05 0.10 0.14 -0.04 1.67 1.91 5sicI1 ARG 29 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 5sicI1 ARG 29 HD3 -0.02 0.04 -0.45 -0.04 3.22 2.75 5sicI1 ALA 30 H 0.14 0.27 0.19 -0.55 8.40 8.46 5sicI1 ALA 30 HA 0.20 0.65 1.07 -0.75 4.34 5.50 5sicI1 ALA 30 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.39 5sicI1 VAL 31 H -0.08 0.60 0.46 -0.55 8.24 8.67 5sicI1 VAL 31 HA -0.06 0.10 0.81 -0.75 4.13 4.23 5sicI1 VAL 31 HB -0.16 0.66 0.44 -0.04 2.12 3.02 5sicI1 VAL 31 HG13 -0.15 -0.08 -0.08 -0.04 0.97 0.61 5sicI1 VAL 31 HG23 -0.86 -0.05 -0.08 -0.04 0.95 -0.08 5sicI1 THR 32 H -0.04 0.30 0.38 -0.55 8.28 8.38 5sicI1 THR 32 HA 0.00 0.29 0.96 -0.75 4.39 4.89 5sicI1 THR 32 HB 0.01 0.17 0.20 -0.04 4.32 4.65 5sicI1 THR 32 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 5sicI1 LEU 33 H 0.02 0.42 0.27 -0.55 8.37 8.54 5sicI1 LEU 33 HA 0.00 0.23 0.75 -0.75 4.35 4.58 5sicI1 LEU 33 HB2 -0.01 0.07 -0.06 -0.04 1.64 1.60 5sicI1 LEU 33 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.52 5sicI1 LEU 33 HG -0.03 0.00 -0.27 -0.04 1.64 1.30 5sicI1 LEU 33 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 5sicI1 LEU 33 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.67 5sicI1 THR 34 H -0.03 0.48 0.25 -0.55 8.28 8.43 5sicI1 THR 34 HA -0.04 0.03 0.66 -0.75 4.39 4.29 5sicI1 THR 34 HB -0.03 -0.02 -0.00 -0.04 4.32 4.23 5sicI1 THR 34 HG23 -0.05 0.14 0.07 -0.04 1.22 1.34 5sicI1 CYS 35 H -0.09 0.15 0.03 -0.55 8.50 8.04 5sicI1 CYS 35 HA -0.05 0.06 0.39 -0.75 4.58 4.23 5sicI1 CYS 35 HB2 -0.12 0.06 -0.05 -0.04 2.97 2.82 5sicI1 CYS 35 HB3 -0.03 0.02 -0.01 -0.04 2.97 2.92 5sicI1 ALA 36 H -0.11 0.05 -0.11 -0.55 8.40 7.68 5sicI1 ALA 36 HA -0.11 0.19 0.69 -0.75 4.34 4.35 5sicI1 ALA 36 HB3 -0.19 -0.00 0.04 -0.04 1.41 1.21 5sicI1 PRO 37 HA -0.07 0.01 0.44 -0.51 4.44 4.31 5sicI1 PRO 37 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 5sicI1 PRO 37 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 5sicI1 PRO 37 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 5sicI1 PRO 37 HG3 -0.02 0.03 0.12 -0.04 2.03 2.12 5sicI1 PRO 37 HD2 -0.03 0.06 -0.09 -0.04 3.68 3.58 5sicI1 PRO 37 HD3 -0.03 0.16 0.58 -0.04 3.65 4.32 5sicI1 GLY 38 H -0.03 0.13 -0.01 -0.55 8.43 7.97 5sicI1 GLY 38 HA2 -0.03 0.20 0.89 -0.51 4.01 4.55 5sicI1 GLY 38 HA3 -0.02 -0.04 0.27 -0.51 4.01 3.70 5sicI1 PRO 39 HA -0.04 0.31 0.61 -0.51 4.44 4.81 5sicI1 PRO 39 HB2 -0.02 -0.03 0.13 -0.04 2.28 2.32 5sicI1 PRO 39 HB3 -0.04 -0.13 -0.10 -0.04 2.02 1.71 5sicI1 PRO 39 HG2 -0.02 0.02 0.13 -0.04 2.03 2.11 5sicI1 PRO 39 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 5sicI1 PRO 39 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 5sicI1 PRO 39 HD3 -0.03 0.24 0.29 -0.04 3.65 4.12 5sicI1 SER 40 H -0.03 0.77 0.46 -0.55 8.46 9.12 5sicI1 SER 40 HA -0.01 0.03 0.38 -0.75 4.49 4.14 5sicI1 SER 40 HB2 -0.01 -0.11 0.18 -0.04 3.95 3.98 5sicI1 SER 40 HB3 -0.01 0.15 0.07 -0.04 3.93 4.11 5sicI1 GLY 41 H 0.00 0.21 0.22 -0.55 8.43 8.32 5sicI1 GLY 41 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 5sicI1 GLY 41 HA3 0.01 0.23 0.76 -0.51 4.01 4.50 5sicI1 THR 42 H 0.01 0.19 0.22 -0.55 8.28 8.16 5sicI1 THR 42 HA 0.02 0.10 0.83 -0.75 4.39 4.58 5sicI1 THR 42 HB -0.00 0.05 0.17 -0.04 4.32 4.50 5sicI1 THR 42 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 5sicI1 HIS 43 H 0.06 0.33 -0.14 -0.55 8.41 8.12 5sicI1 HIS 43 HA -0.06 0.21 0.59 -0.75 4.63 4.62 5sicI1 HIS 43 HB2 -0.07 0.22 -0.44 -0.04 3.26 2.93 5sicI1 HIS 43 HB3 -0.03 -0.18 -0.14 -0.04 3.20 2.81 5sicI1 HIS 43 HD2 -0.15 -0.05 -0.18 -0.04 6.97 6.54 5sicI1 HIS 43 HE1 0.05 0.38 -0.07 -0.04 7.75 8.06 5sicI1 PRO 44 HA 0.05 0.08 0.54 -0.51 4.44 4.61 5sicI1 PRO 44 HB2 0.04 0.04 0.20 -0.04 2.28 2.52 5sicI1 PRO 44 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 5sicI1 PRO 44 HG2 0.03 0.20 -0.01 -0.04 2.03 2.22 5sicI1 PRO 44 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 5sicI1 PRO 44 HD2 -0.33 0.19 0.03 -0.04 3.68 3.53 5sicI1 PRO 44 HD3 -0.15 0.13 0.08 -0.04 3.65 3.67 5sicI1 ALA 45 H 0.26 0.06 -1.85 -0.55 8.40 6.32 5sicI1 ALA 45 HA 0.07 0.01 0.21 -0.75 4.34 3.87 5sicI1 ALA 45 HB3 0.17 0.11 0.09 -0.04 1.41 1.73 5sicI1 ALA 46 H 0.02 0.31 0.06 -0.55 8.40 8.25 5sicI1 ALA 46 HA -0.30 0.10 0.38 -0.75 4.34 3.77 5sicI1 ALA 46 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 5sicI1 GLY 47 H -0.03 0.19 0.02 -0.55 8.43 8.06 5sicI1 GLY 47 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 5sicI1 GLY 47 HA3 -0.02 0.11 0.26 -0.51 4.01 3.85 5sicI1 SER 48 H -0.04 0.07 -0.65 -0.55 8.46 7.29 5sicI1 SER 48 HA -0.02 0.15 0.52 -0.75 4.49 4.38 5sicI1 SER 48 HB2 -0.02 0.07 -0.11 -0.04 3.95 3.85 5sicI1 SER 48 HB3 -0.02 0.03 -0.09 -0.04 3.93 3.81 5sicI1 ALA 49 H -0.13 0.44 -0.09 -0.55 8.40 8.08 5sicI1 ALA 49 HA -0.09 -0.10 0.28 -0.75 4.34 3.67 5sicI1 ALA 49 HB3 -0.26 0.06 -0.01 -0.04 1.41 1.16 5sicI1 CYS 50 H -0.09 0.52 -0.14 -0.55 8.50 8.24 5sicI1 CYS 50 HA 0.06 -0.02 0.20 -0.75 4.58 4.06 5sicI1 CYS 50 HB2 -0.01 0.08 -0.00 -0.04 2.97 2.99 5sicI1 CYS 50 HB3 0.02 0.05 -0.05 -0.04 2.97 2.94 5sicI1 ALA 51 H -0.01 0.31 -0.39 -0.55 8.40 7.76 5sicI1 ALA 51 HA 0.02 -0.04 0.37 -0.75 4.34 3.93 5sicI1 ALA 51 HB3 -0.01 0.10 0.17 -0.04 1.41 1.63 5sicI1 ASP 52 H -0.03 0.42 -0.26 -0.55 8.40 7.97 5sicI1 ASP 52 HA -0.05 0.02 0.50 -0.75 4.63 4.35 5sicI1 ASP 52 HB2 -0.07 -0.03 0.25 -0.04 2.71 2.82 5sicI1 ASP 52 HB3 -0.11 -0.08 0.03 -0.04 2.70 2.49 5sicI1 LEU 53 H -0.03 0.44 0.03 -0.55 8.37 8.26 5sicI1 LEU 53 HA -0.16 -0.04 0.15 -0.75 4.35 3.54 5sicI1 LEU 53 HB2 0.21 0.05 -0.00 -0.04 1.64 1.86 5sicI1 LEU 53 HB3 -0.17 -0.06 -0.06 -0.04 1.64 1.31 5sicI1 LEU 53 HG -0.04 -0.04 -0.03 -0.04 1.64 1.49 5sicI1 LEU 53 HD13 0.10 0.01 -0.30 -0.04 0.93 0.69 5sicI1 LEU 53 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.73 5sicI1 ALA 54 H 0.12 1.08 -0.07 -0.55 8.40 8.97 5sicI1 ALA 54 HA 0.22 -0.07 0.34 -0.75 4.34 4.07 5sicI1 ALA 54 HB3 0.11 -0.01 0.03 -0.04 1.41 1.50 5sicI1 ALA 55 H -0.01 0.63 -0.12 -0.55 8.40 8.36 5sicI1 ALA 55 HA -0.02 -0.08 0.41 -0.75 4.34 3.89 5sicI1 ALA 55 HB3 -0.04 0.02 0.21 -0.04 1.41 1.56 5sicI1 VAL 56 H -0.10 0.37 -0.07 -0.55 8.24 7.89 5sicI1 VAL 56 HA -0.10 0.05 0.52 -0.75 4.13 3.85 5sicI1 VAL 56 HB -0.17 -0.14 -0.15 -0.04 2.12 1.63 5sicI1 VAL 56 HG13 -0.13 -0.03 0.08 -0.04 0.97 0.85 5sicI1 VAL 56 HG23 -0.08 -0.02 -0.01 -0.04 0.95 0.80 5sicI1 GLY 57 H -0.17 0.46 -0.93 -0.55 8.43 7.24 5sicI1 GLY 57 HA2 -0.47 -0.10 0.32 -0.51 4.01 3.25 5sicI1 GLY 57 HA3 -0.32 -0.05 0.35 -0.51 4.01 3.48 5sicI1 GLY 58 H -0.74 0.25 -0.29 -0.55 8.43 7.10 5sicI1 GLY 58 HA2 -0.78 -0.14 0.11 -0.51 4.01 2.69 5sicI1 GLY 58 HA3 -1.54 0.03 0.18 -0.51 4.01 2.16 5sicI1 ASP 59 H -0.32 0.32 -0.58 -0.55 8.40 7.27 5sicI1 ASP 59 HA -0.20 0.12 0.64 -0.75 4.63 4.43 5sicI1 ASP 59 HB2 -0.19 0.15 -0.00 -0.04 2.71 2.62 5sicI1 ASP 59 HB3 -0.16 0.05 0.11 -0.04 2.70 2.66 5sicI1 LEU 60 H -0.26 0.22 0.09 -0.55 8.37 7.88 5sicI1 LEU 60 HA -0.25 -0.02 0.44 -0.75 4.35 3.76 5sicI1 LEU 60 HB2 -1.03 0.03 0.06 -0.04 1.64 0.65 5sicI1 LEU 60 HB3 -1.36 -0.01 -0.01 -0.04 1.64 0.21 5sicI1 LEU 60 HG -0.52 -0.01 -0.08 -0.04 1.64 0.99 5sicI1 LEU 60 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 5sicI1 LEU 60 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 5sicI1 ASN 61 H -0.06 0.08 0.10 -0.55 8.53 8.10 5sicI1 ASN 61 HA 0.05 -0.01 0.31 -0.75 4.76 4.36 5sicI1 ASN 61 HB2 -0.04 0.26 0.17 -0.04 2.88 3.23 5sicI1 ASN 61 HB3 0.01 -0.04 0.05 -0.04 2.79 2.76 5sicI1 ASN 61 HD21 0.06 -0.03 0.02 -0.04 7.03 7.04 5sicI1 ASN 61 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 5sicI1 ALA 62 H -0.07 0.38 -0.13 -0.55 8.40 8.03 5sicI1 ALA 62 HA 0.00 0.18 0.77 -0.75 4.34 4.53 5sicI1 ALA 62 HB3 -0.05 0.05 0.09 -0.04 1.41 1.45 5sicI1 LEU 63 H 0.06 0.10 -0.24 -0.55 8.37 7.74 5sicI1 LEU 63 HA -0.01 0.12 0.67 -0.75 4.35 4.37 5sicI1 LEU 63 HB2 -0.01 -0.23 -0.06 -0.04 1.64 1.31 5sicI1 LEU 63 HB3 0.10 0.09 -0.04 -0.04 1.64 1.76 5sicI1 LEU 63 HG -0.18 -0.06 -0.08 -0.04 1.64 1.27 5sicI1 LEU 63 HD13 -0.12 0.03 -0.13 -0.04 0.93 0.66 5sicI1 LEU 63 HD23 -0.20 -0.02 -0.15 -0.04 0.89 0.47 5sicI1 THR 64 H 0.01 0.11 0.08 -0.55 8.28 7.93 5sicI1 THR 64 HA 0.04 -0.14 0.23 -0.75 4.39 3.77 5sicI1 THR 64 HB -0.00 -0.06 -0.09 -0.04 4.32 4.13 5sicI1 THR 64 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 5sicI1 ARG 65 H 0.02 -0.14 0.13 -0.55 8.46 7.92 5sicI1 ARG 65 HA -0.37 0.29 0.62 -0.75 4.34 4.13 5sicI1 ARG 65 HB2 -0.18 -0.04 0.16 -0.04 1.90 1.80 5sicI1 ARG 65 HB3 -0.10 -0.26 0.24 -0.04 1.80 1.63 5sicI1 ARG 65 HG2 -0.27 0.26 -0.10 -0.04 1.67 1.53 5sicI1 ARG 65 HG3 -0.86 -0.02 -0.11 -0.04 1.67 0.64 5sicI1 ARG 65 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.10 5sicI1 ARG 65 HD3 -0.06 -0.10 0.08 -0.04 3.22 3.10 5sicI1 GLY 66 H -0.09 -0.13 0.11 -0.55 8.43 7.78 5sicI1 GLY 66 HA2 -0.05 0.34 0.78 -0.51 4.01 4.57 5sicI1 GLY 66 HA3 -0.05 -0.07 0.33 -0.51 4.01 3.71 5sicI1 GLU 67 H -0.02 0.08 0.10 -0.55 8.60 8.21 5sicI1 GLU 67 HA -0.01 -0.00 0.41 -0.75 4.29 3.94 5sicI1 GLU 67 HB2 -0.01 0.78 0.90 -0.04 2.09 3.72 5sicI1 GLU 67 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 5sicI1 GLU 67 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.28 5sicI1 GLU 67 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 5sicI1 ASP 68 H -0.01 0.33 -0.46 -0.55 8.40 7.71 5sicI1 ASP 68 HA -0.01 0.17 0.69 -0.75 4.63 4.73 5sicI1 ASP 68 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.69 5sicI1 ASP 68 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.81 5sicI1 VAL 69 H -0.01 0.13 -0.14 -0.55 8.24 7.67 5sicI1 VAL 69 HA -0.01 0.17 0.80 -0.75 4.13 4.34 5sicI1 VAL 69 HB -0.01 0.07 0.03 -0.04 2.12 2.16 5sicI1 VAL 69 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 5sicI1 VAL 69 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.65 5sicI1 GLY 70 H -0.00 0.20 0.10 -0.55 8.43 8.18 5sicI1 GLY 70 HA2 0.00 0.15 0.79 -0.51 4.01 4.44 5sicI1 GLY 70 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 5sicI1 CYS 71 H 0.01 0.18 0.07 -0.55 8.50 8.21 5sicI1 CYS 71 HA 0.00 0.21 0.70 -0.75 4.58 4.74 5sicI1 CYS 71 HB2 0.02 0.01 -0.15 -0.04 2.97 2.82 5sicI1 CYS 71 HB3 0.01 -0.03 -0.01 -0.04 2.97 2.90 5sicI1 PRO 72 HA 0.01 0.08 0.37 -0.51 4.44 4.40 5sicI1 PRO 72 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 5sicI1 PRO 72 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 5sicI1 PRO 72 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 5sicI1 PRO 72 HG3 0.00 0.10 0.02 -0.04 2.03 2.11 5sicI1 PRO 72 HD2 0.01 0.01 0.19 -0.04 3.68 3.84 5sicI1 PRO 72 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 5sicI1 LYS 73 H 0.02 0.15 0.12 -0.55 8.42 8.15 5sicI1 LYS 73 HA 0.04 0.20 0.49 -0.75 4.32 4.30 5sicI1 LYS 73 HB2 0.02 -0.01 0.19 -0.04 1.87 2.03 5sicI1 LYS 73 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 5sicI1 LYS 73 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 5sicI1 LYS 73 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 5sicI1 LYS 73 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 5sicI1 LYS 73 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 5sicI1 LYS 73 HE2 0.05 0.04 -0.13 -0.04 2.99 2.91 5sicI1 LYS 73 HE3 0.03 0.10 -0.44 -0.04 2.99 2.64 5sicI1 VAL 74 H 0.04 0.39 -0.51 -0.55 8.24 7.61 5sicI1 VAL 74 HA 0.06 0.12 0.79 -0.75 4.13 4.35 5sicI1 VAL 74 HB 0.03 0.04 -0.12 -0.04 2.12 2.02 5sicI1 VAL 74 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 5sicI1 VAL 74 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 5sicI1 TYR 75 H 0.15 0.17 0.11 -0.55 8.29 8.16 5sicI1 TYR 75 HA 0.01 0.35 0.80 -0.75 4.56 4.97 5sicI1 TYR 75 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.01 5sicI1 TYR 75 HB3 0.00 -0.02 0.21 -0.04 2.98 3.13 5sicI1 TYR 75 HD2 0.01 -0.03 0.06 -0.04 7.15 7.15 5sicI1 TYR 75 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.77 5sicI1 ASP 76 H -0.13 0.49 0.15 -0.55 8.40 8.37 5sicI1 ASP 76 HA -0.24 0.13 0.72 -0.75 4.63 4.48 5sicI1 ASP 76 HB2 -0.06 -0.07 -0.06 -0.04 2.71 2.48 5sicI1 ASP 76 HB3 -0.08 -0.11 0.21 -0.04 2.70 2.68 5sicI1 PRO 77 HA -0.16 0.26 0.37 -0.51 4.44 4.40 5sicI1 PRO 77 HB2 -0.13 0.11 -0.18 -0.04 2.28 2.04 5sicI1 PRO 77 HB3 -0.20 -0.01 -0.04 -0.04 2.02 1.72 5sicI1 PRO 77 HG2 -0.25 -0.06 -0.02 -0.04 2.03 1.66 5sicI1 PRO 77 HG3 -0.57 0.03 -0.03 -0.04 2.03 1.42 5sicI1 PRO 77 HD2 -0.46 0.10 0.08 -0.04 3.68 3.36 5sicI1 PRO 77 HD3 -1.59 0.11 -0.25 -0.04 3.65 1.87 5sicI1 VAL 78 H -0.01 0.70 0.33 -0.55 8.24 8.71 5sicI1 VAL 78 HA -0.05 0.22 0.82 -0.75 4.13 4.36 5sicI1 VAL 78 HB -0.03 0.01 -0.20 -0.04 2.12 1.86 5sicI1 VAL 78 HG13 0.02 -0.05 -0.16 -0.04 0.97 0.75 5sicI1 VAL 78 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 5sicI1 LEU 79 H -0.05 0.65 0.27 -0.55 8.37 8.70 5sicI1 LEU 79 HA -0.06 0.24 1.11 -0.75 4.35 4.88 5sicI1 LEU 79 HB2 -0.06 0.04 -0.32 -0.04 1.64 1.26 5sicI1 LEU 79 HB3 -0.05 0.09 -0.15 -0.04 1.64 1.50 5sicI1 LEU 79 HG -0.10 0.08 -0.19 -0.04 1.64 1.39 5sicI1 LEU 79 HD13 -0.08 -0.07 -0.41 -0.04 0.93 0.33 5sicI1 LEU 79 HD23 -0.04 0.00 -0.37 -0.04 0.89 0.44 5sicI1 LEU 80 H -0.09 1.02 0.44 -0.55 8.37 9.20 5sicI1 LEU 80 HA -0.03 0.34 1.12 -0.75 4.35 5.02 5sicI1 LEU 80 HB2 -0.04 -0.03 0.00 -0.04 1.64 1.53 5sicI1 LEU 80 HB3 0.07 -0.02 0.14 -0.04 1.64 1.78 5sicI1 LEU 80 HG 0.03 -0.05 -0.56 -0.04 1.64 1.03 5sicI1 LEU 80 HD13 0.05 0.04 0.01 -0.04 0.93 0.99 5sicI1 LEU 80 HD23 -0.46 -0.03 -0.14 -0.04 0.89 0.22 5sicI1 THR 81 H 0.05 0.45 0.30 -0.55 8.28 8.53 5sicI1 THR 81 HA -0.01 0.27 1.04 -0.75 4.39 4.94 5sicI1 THR 81 HB 0.02 0.05 0.08 -0.04 4.32 4.43 5sicI1 THR 81 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.96 5sicI1 VAL 82 H 0.13 1.04 0.37 -0.55 8.24 9.23 5sicI1 VAL 82 HA 0.16 0.34 0.77 -0.75 4.13 4.64 5sicI1 VAL 82 HB 0.31 -0.13 0.06 -0.04 2.12 2.32 5sicI1 VAL 82 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 5sicI1 VAL 82 HG23 0.38 0.00 -0.27 -0.04 0.95 1.02 5sicI1 ASP 83 H 0.10 0.40 0.31 -0.55 8.40 8.66 5sicI1 ASP 83 HA 0.09 0.25 0.82 -0.75 4.63 5.04 5sicI1 ASP 83 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 5sicI1 ASP 83 HB3 0.05 0.07 0.10 -0.04 2.70 2.88 5sicI1 GLY 84 H 0.07 0.50 0.35 -0.55 8.43 8.80 5sicI1 GLY 84 HA2 0.04 -0.00 0.45 -0.51 4.01 3.99 5sicI1 GLY 84 HA3 0.06 0.35 0.82 -0.51 4.01 4.73 5sicI1 VAL 85 H 0.05 0.48 0.32 -0.55 8.24 8.54 5sicI1 VAL 85 HA 0.09 0.52 0.86 -0.75 4.13 4.85 5sicI1 VAL 85 HB 0.00 -0.02 -0.12 -0.04 2.12 1.94 5sicI1 VAL 85 HG13 0.03 -0.03 -0.40 -0.04 0.97 0.54 5sicI1 VAL 85 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.74 5sicI1 TRP 86 H 0.16 0.86 0.23 -0.55 7.97 8.67 5sicI1 TRP 86 HA -0.04 -0.00 0.68 -0.75 4.62 4.50 5sicI1 TRP 86 HB2 -0.02 -0.01 -0.18 -0.04 3.23 2.98 5sicI1 TRP 86 HB3 -0.02 0.10 0.01 -0.04 3.23 3.28 5sicI1 TRP 86 HD1 -0.03 -0.02 -0.07 -0.04 7.22 7.06 5sicI1 TRP 86 HE1 -0.04 -0.06 -0.11 -0.04 10.20 9.94 5sicI1 TRP 86 HE3 -0.03 0.07 -0.66 -0.04 7.59 6.92 5sicI1 TRP 86 HZ2 -0.04 -0.02 -0.11 -0.04 7.44 7.23 5sicI1 TRP 86 HZ3 -0.03 0.03 -0.10 -0.04 7.13 6.99 5sicI1 TRP 86 HH2 -0.03 0.04 -0.06 -0.04 7.19 7.09 5sicI1 GLN 87 H -0.82 0.11 0.04 -0.55 8.47 7.25 5sicI1 GLN 87 HA -0.33 0.03 0.32 -0.75 4.36 3.63 5sicI1 GLN 87 HB2 0.75 -0.03 -0.18 -0.04 2.15 2.66 5sicI1 GLN 87 HB3 0.23 0.11 0.39 -0.04 2.02 2.71 5sicI1 GLN 87 HG2 0.28 -0.02 0.01 -0.04 2.40 2.63 5sicI1 GLN 87 HG3 0.20 0.02 0.04 -0.04 2.39 2.62 5sicI1 GLN 87 HE21 -0.12 0.02 -0.02 -0.04 6.97 6.81 5sicI1 GLN 87 HE22 -0.12 -0.02 0.00 -0.04 7.69 7.51 5sicI1 GLY 88 H -0.21 0.33 0.01 -0.55 8.43 8.02 5sicI1 GLY 88 HA2 -0.06 -0.01 0.25 -0.51 4.01 3.68 5sicI1 GLY 88 HA3 -0.07 0.02 0.26 -0.51 4.01 3.71 5sicI1 LYS 89 H 0.08 -0.05 -0.94 -0.55 8.42 6.95 5sicI1 LYS 89 HA 0.06 0.06 0.88 -0.75 4.32 4.56 5sicI1 LYS 89 HB2 0.10 0.01 0.13 -0.04 1.87 2.06 5sicI1 LYS 89 HB3 0.19 0.48 0.25 -0.04 1.79 2.67 5sicI1 LYS 89 HG2 0.09 -0.00 -0.00 -0.04 1.46 1.51 5sicI1 LYS 89 HG3 0.07 0.00 0.04 -0.04 1.46 1.54 5sicI1 LYS 89 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 5sicI1 LYS 89 HD3 0.05 -0.06 0.08 -0.04 1.68 1.70 5sicI1 LYS 89 HE2 0.11 0.09 0.05 -0.04 2.99 3.20 5sicI1 LYS 89 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 5sicI1 ARG 90 H 0.05 0.08 0.14 -0.55 8.46 8.18 5sicI1 ARG 90 HA 0.06 0.16 0.57 -0.75 4.34 4.37 5sicI1 ARG 90 HB2 0.04 -0.03 0.09 -0.04 1.90 1.96 5sicI1 ARG 90 HB3 0.05 0.00 0.09 -0.04 1.80 1.89 5sicI1 ARG 90 HG2 0.04 0.02 0.03 -0.04 1.67 1.71 5sicI1 ARG 90 HG3 0.04 -0.00 0.05 -0.04 1.67 1.71 5sicI1 ARG 90 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 5sicI1 ARG 90 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 5sicI1 VAL 91 H 0.07 0.39 0.43 -0.55 8.24 8.57 5sicI1 VAL 91 HA 0.07 0.05 0.59 -0.75 4.13 4.09 5sicI1 VAL 91 HB 0.10 -0.08 -0.24 -0.04 2.12 1.85 5sicI1 VAL 91 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 5sicI1 VAL 91 HG23 0.10 0.05 -0.37 -0.04 0.95 0.69 5sicI1 SER 92 H 0.11 0.14 0.09 -0.55 8.46 8.25 5sicI1 SER 92 HA 0.08 0.16 0.76 -0.75 4.49 4.74 5sicI1 SER 92 HB2 0.04 -0.01 0.18 -0.04 3.95 4.13 5sicI1 SER 92 HB3 0.05 0.05 -0.12 -0.04 3.93 3.87 5sicI1 TYR 93 H 0.21 0.43 0.30 -0.55 8.29 8.68 5sicI1 TYR 93 HA 0.01 0.16 0.84 -0.75 4.56 4.82 5sicI1 TYR 93 HB2 0.03 0.05 0.06 -0.04 3.06 3.16 5sicI1 TYR 93 HB3 0.06 -0.02 0.12 -0.04 2.98 3.10 5sicI1 TYR 93 HD2 0.05 0.02 -0.16 -0.04 7.15 7.03 5sicI1 TYR 93 HE2 0.08 0.01 -0.18 -0.04 6.85 6.72 5sicI1 GLU 94 H -0.58 0.31 0.21 -0.55 8.60 7.98 5sicI1 GLU 94 HA -0.30 0.58 0.94 -0.75 4.29 4.76 5sicI1 GLU 94 HB2 -0.10 0.03 -0.04 -0.04 2.09 1.94 5sicI1 GLU 94 HB3 -0.14 -0.03 -0.05 -0.04 1.99 1.73 5sicI1 GLU 94 HG2 -0.18 0.03 -0.26 -0.04 2.34 1.90 5sicI1 GLU 94 HG3 -0.10 -0.03 -0.10 -0.04 2.34 2.08 5sicI1 ARG 95 H -0.34 0.68 0.42 -0.55 8.46 8.66 5sicI1 ARG 95 HA -0.39 0.18 0.81 -0.75 4.34 4.19 5sicI1 ARG 95 HB2 -0.61 -0.02 -0.14 -0.04 1.90 1.09 5sicI1 ARG 95 HB3 -0.71 -0.04 -0.14 -0.04 1.80 0.87 5sicI1 ARG 95 HG2 -0.48 -0.12 0.14 -0.04 1.67 1.17 5sicI1 ARG 95 HG3 -0.30 0.03 0.04 -0.04 1.67 1.41 5sicI1 ARG 95 HD2 -1.48 -0.05 -0.16 -0.04 3.22 1.50 5sicI1 ARG 95 HD3 -1.10 0.08 -0.16 -0.04 3.22 2.00 5sicI1 VAL 96 H -0.39 0.22 0.16 -0.55 8.24 7.68 5sicI1 VAL 96 HA -0.17 0.40 1.10 -0.75 4.13 4.72 5sicI1 VAL 96 HB -0.08 0.06 -0.04 -0.04 2.12 2.02 5sicI1 VAL 96 HG13 -0.10 0.03 -0.22 -0.04 0.97 0.64 5sicI1 VAL 96 HG23 -0.10 -0.02 0.07 -0.04 0.95 0.86 5sicI1 PHE 97 H 0.12 0.62 0.33 -0.55 8.34 8.86 5sicI1 PHE 97 HA 0.02 0.11 0.86 -0.75 4.62 4.87 5sicI1 PHE 97 HB2 -0.01 0.12 0.17 -0.04 3.15 3.38 5sicI1 PHE 97 HB3 0.06 -0.10 0.12 -0.04 3.06 3.10 5sicI1 PHE 97 HD2 0.02 0.06 -0.08 -0.04 7.28 7.23 5sicI1 PHE 97 HE2 -0.50 0.05 -0.11 -0.04 7.38 6.78 5sicI1 PHE 97 HZ -0.12 0.00 -0.11 -0.04 7.32 7.06 5sicI1 SER 98 H 0.18 0.17 0.16 -0.55 8.46 8.42 5sicI1 SER 98 HA 0.19 0.04 0.36 -0.75 4.49 4.33 5sicI1 SER 98 HB2 0.26 0.05 0.02 -0.04 3.95 4.24 5sicI1 SER 98 HB3 0.20 0.04 0.11 -0.04 3.93 4.24 5sicI1 ASN 99 H 0.12 0.07 -0.25 -0.55 8.53 7.92 5sicI1 ASN 99 HA -0.03 0.53 0.42 -0.75 4.76 4.92 5sicI1 ASN 99 HB2 -0.01 -0.13 0.25 -0.04 2.88 2.94 5sicI1 ASN 99 HB3 0.02 0.41 0.16 -0.04 2.79 3.34 5sicI1 ASN 99 HD21 0.04 0.14 0.05 -0.04 7.03 7.22 5sicI1 ASN 99 HD22 0.05 0.66 0.19 -0.04 7.74 8.60 5sicI1 GLU 100 H -0.03 0.22 0.14 -0.55 8.60 8.39 5sicI1 GLU 100 HA -0.08 0.16 0.55 -0.75 4.29 4.18 5sicI1 GLU 100 HB2 -0.07 0.08 0.05 -0.04 2.09 2.11 5sicI1 GLU 100 HB3 -0.05 0.02 0.00 -0.04 1.99 1.92 5sicI1 GLU 100 HG2 -0.09 -0.00 -0.03 -0.04 2.34 2.17 5sicI1 GLU 100 HG3 -0.13 -0.01 0.03 -0.04 2.34 2.19 5sicI1 CYS 101 H -0.02 0.09 -0.11 -0.55 8.50 7.92 5sicI1 CYS 101 HA -0.03 0.19 0.54 -0.75 4.58 4.52 5sicI1 CYS 101 HB2 -0.01 0.04 0.06 -0.04 2.97 3.02 5sicI1 CYS 101 HB3 0.00 -0.03 0.04 -0.04 2.97 2.94 5sicI1 GLU 102 H 0.01 0.03 -0.25 -0.55 8.60 7.85 5sicI1 GLU 102 HA 0.03 0.12 0.33 -0.75 4.29 4.02 5sicI1 GLU 102 HB2 0.14 0.05 0.08 -0.04 2.09 2.32 5sicI1 GLU 102 HB3 0.26 0.08 -0.01 -0.04 1.99 2.28 5sicI1 GLU 102 HG2 0.08 -0.02 -0.03 -0.04 2.34 2.33 5sicI1 GLU 102 HG3 0.15 -0.02 0.02 -0.04 2.34 2.44 5sicI1 MET 103 H -0.18 0.20 -0.24 -0.55 8.47 7.70 5sicI1 MET 103 HA -1.16 0.05 0.23 -0.75 4.52 2.88 5sicI1 MET 103 HB2 -0.87 -0.00 0.05 -0.04 2.15 1.29 5sicI1 MET 103 HB3 -0.37 0.09 -0.02 -0.04 2.03 1.69 5sicI1 MET 103 HG2 -0.47 0.05 -0.29 -0.04 2.63 1.88 5sicI1 MET 103 HG3 -1.60 -0.03 -0.05 -0.04 2.56 0.84 5sicI1 MET 103 HE3 -0.38 0.04 -0.11 -0.04 2.10 1.61 5sicI1 ASN 104 H -0.12 0.22 -0.47 -0.55 8.53 7.62 5sicI1 ASN 104 HA 0.04 0.08 0.50 -0.75 4.76 4.63 5sicI1 ASN 104 HB2 -0.03 0.04 0.04 -0.04 2.88 2.89 5sicI1 ASN 104 HB3 -0.00 0.01 -0.06 -0.04 2.79 2.71 5sicI1 ASN 104 HD21 -0.06 -0.09 -0.07 -0.04 7.03 6.77 5sicI1 ASN 104 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 5sicI1 ALA 105 H -0.04 0.47 -0.37 -0.55 8.40 7.91 5sicI1 ALA 105 HA -0.03 0.10 0.47 -0.75 4.34 4.12 5sicI1 ALA 105 HB3 -0.06 -0.04 -0.02 -0.04 1.41 1.24 5sicI1 HIS 106 H 0.07 0.11 -0.93 -0.55 8.41 7.12 5sicI1 HIS 106 HA 0.09 0.02 0.33 -0.75 4.63 4.31 5sicI1 HIS 106 HB2 0.05 0.15 0.13 -0.04 3.26 3.54 5sicI1 HIS 106 HB3 0.41 -0.12 -0.05 -0.04 3.20 3.40 5sicI1 HIS 106 HD2 0.16 0.32 -0.09 -0.04 6.97 7.32 5sicI1 HIS 106 HE1 0.26 -0.07 -0.05 -0.04 7.75 7.85 5sicI1 GLY 107 H 0.01 0.06 -0.11 -0.55 8.43 7.85 5sicI1 GLY 107 HA2 -0.05 0.21 0.49 -0.51 4.01 4.15 5sicI1 GLY 107 HA3 -0.24 -0.34 0.30 -0.51 4.01 3.23 5sicI1 SER 108 H -0.08 -0.20 -0.03 -0.55 8.46 7.61 5sicI1 SER 108 HA -0.02 0.21 0.40 -0.75 4.49 4.32 5sicI1 SER 108 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 5sicI1 SER 108 HB3 -0.04 0.09 -0.25 -0.04 3.93 3.69 5sicI1 SER 109 H -0.06 -0.12 0.09 -0.55 8.46 7.82 5sicI1 SER 109 HA 0.07 0.33 0.69 -0.75 4.49 4.82 5sicI1 SER 109 HB2 0.03 0.02 -0.13 -0.04 3.95 3.83 5sicI1 SER 109 HB3 0.04 0.11 -0.10 -0.04 3.93 3.94 5sicI1 VAL 110 H -0.13 -0.08 0.03 -0.55 8.24 7.50 5sicI1 VAL 110 HA 0.02 0.04 0.30 -0.75 4.13 3.74 5sicI1 VAL 110 HB -0.88 -0.05 0.04 -0.04 2.12 1.19 5sicI1 VAL 110 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 5sicI1 VAL 110 HG23 -0.20 -0.01 0.02 -0.04 0.95 0.73 5sicI1 PHE 111 H -0.28 -0.02 -0.24 -0.55 8.34 7.25 5sicI1 PHE 111 HA 0.27 0.28 0.49 -0.75 4.62 4.92 5sicI1 PHE 111 HB2 0.01 0.12 0.15 -0.04 3.15 3.39 5sicI1 PHE 111 HB3 0.01 0.11 -0.03 -0.04 3.06 3.10 5sicI1 PHE 111 HD2 0.15 0.16 -0.25 -0.04 7.28 7.30 5sicI1 PHE 111 HE2 0.24 0.02 -0.15 -0.04 7.38 7.45 5sicI1 PHE 111 HZ 0.22 -0.03 -0.13 -0.04 7.32 7.34 5sicI1 ALA 112 H 0.34 0.38 -0.47 -0.55 8.40 8.11 5sicI1 ALA 112 HA 0.11 0.11 0.29 -0.75 4.34 4.09 5sicI1 ALA 112 HB3 0.17 0.02 0.14 -0.04 1.41 1.70 5sicI1 PHE 113 H 0.22 0.47 -0.14 -0.55 8.34 8.34 5sicI1 PHE 113 HA -0.02 0.11 0.11 -0.75 4.62 4.06 5sicI1 PHE 113 HB2 -0.12 0.08 0.17 -0.04 3.15 3.24 5sicI1 PHE 113 HB3 -0.17 0.06 -0.36 -0.04 3.06 2.55 5sicI1 PHE 113 HD2 0.03 0.00 -0.04 -0.04 7.28 7.24 5sicI1 PHE 113 HE2 0.02 -0.03 -0.26 -0.04 7.38 7.06 5sicI1 PHE 113 HZ 0.01 0.01 -0.70 -0.04 7.32 6.59