============================================================================= 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 5.762 -15.939 11.409 -99.200 -91.000 HIS 37 0.900 8.080 6.491 8.376 -99.200 -91.000 TYR 69 0.840 9.676 22.333 27.445 -99.200 -91.000 TRP 80 1.040 12.064 -4.650 14.622 -99.200 -91.000 TRP6 80 1.020 13.693 -6.317 14.290 -99.200 -91.000 TYR 87 0.840 10.929 4.981 22.559 -99.200 -91.000 PHE 91 1.000 11.980 12.281 20.826 -99.200 -91.000 HIS 100 0.900 16.598 12.094 19.699 -99.200 -91.000 PHE 105 1.000 11.582 8.525 16.447 -99.200 -91.000 PHE 107 1.000 5.266 10.264 12.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sicI1 TYR 7 HA -0.05 -0.10 0.17 -0.75 4.56 3.82 3sicI1 TYR 7 HB2 -0.03 -0.00 -0.05 -0.04 3.06 2.93 3sicI1 TYR 7 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.92 3sicI1 TYR 7 HD2 -0.03 0.01 -0.11 -0.04 7.15 6.98 3sicI1 TYR 7 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3sicI1 ALA 8 H -0.14 0.07 0.02 -0.55 8.40 7.81 3sicI1 ALA 8 HA -0.42 0.21 0.67 -0.75 4.34 4.05 3sicI1 ALA 8 HB3 -0.30 -0.02 0.03 -0.04 1.41 1.08 3sicI1 PRO 9 HA -0.08 0.10 0.60 -0.51 4.44 4.55 3sicI1 PRO 9 HB2 -0.07 -0.07 0.11 -0.04 2.28 2.20 3sicI1 PRO 9 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 3sicI1 PRO 9 HG2 -0.21 0.05 0.05 -0.04 2.03 1.87 3sicI1 PRO 9 HG3 -0.47 0.11 -0.05 -0.04 2.03 1.58 3sicI1 PRO 9 HD2 -0.34 -0.08 0.12 -0.04 3.68 3.34 3sicI1 PRO 9 HD3 -0.83 0.67 0.37 -0.04 3.65 3.82 3sicI1 SER 10 H -0.11 0.39 0.09 -0.55 8.46 8.28 3sicI1 SER 10 HA -0.16 0.29 0.65 -0.75 4.49 4.52 3sicI1 SER 10 HB2 -0.40 -0.04 -0.30 -0.04 3.95 3.17 3sicI1 SER 10 HB3 -0.23 -0.17 0.13 -0.04 3.93 3.63 3sicI1 ALA 11 H -0.03 0.55 0.24 -0.55 8.40 8.62 3sicI1 ALA 11 HA -0.02 0.20 0.81 -0.75 4.34 4.58 3sicI1 ALA 11 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.39 3sicI1 LEU 12 H 0.02 0.56 0.43 -0.55 8.37 8.83 3sicI1 LEU 12 HA 0.05 0.37 1.01 -0.75 4.35 5.03 3sicI1 LEU 12 HB2 0.07 -0.06 0.01 -0.04 1.64 1.62 3sicI1 LEU 12 HB3 0.09 0.01 -0.02 -0.04 1.64 1.69 3sicI1 LEU 12 HG 0.09 -0.06 -0.51 -0.04 1.64 1.12 3sicI1 LEU 12 HD13 0.19 -0.01 -0.18 -0.04 0.93 0.89 3sicI1 LEU 12 HD23 0.13 0.01 -0.28 -0.04 0.89 0.70 3sicI1 VAL 13 H 0.06 0.55 0.40 -0.55 8.24 8.70 3sicI1 VAL 13 HA 0.01 0.27 0.99 -0.75 4.13 4.65 3sicI1 VAL 13 HB 0.02 0.10 0.18 -0.04 2.12 2.38 3sicI1 VAL 13 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 3sicI1 VAL 13 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 3sicI1 LEU 14 H -0.04 0.66 0.34 -0.55 8.37 8.79 3sicI1 LEU 14 HA 0.11 0.56 1.14 -0.75 4.35 5.41 3sicI1 LEU 14 HB2 -0.33 -0.09 0.08 -0.04 1.64 1.26 3sicI1 LEU 14 HB3 0.20 0.04 0.05 -0.04 1.64 1.88 3sicI1 LEU 14 HG 0.13 0.01 -0.25 -0.04 1.64 1.48 3sicI1 LEU 14 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 3sicI1 LEU 14 HD23 0.26 0.01 -0.13 -0.04 0.89 0.99 3sicI1 THR 15 H 0.15 0.43 0.44 -0.55 8.28 8.75 3sicI1 THR 15 HA 0.20 0.36 1.14 -0.75 4.39 5.34 3sicI1 THR 15 HB 0.06 0.03 0.14 -0.04 4.32 4.50 3sicI1 THR 15 HG23 0.06 0.01 -0.17 -0.04 1.22 1.07 3sicI1 VAL 16 H 0.05 0.47 0.45 -0.55 8.24 8.67 3sicI1 VAL 16 HA -0.04 0.59 0.86 -0.75 4.13 4.79 3sicI1 VAL 16 HB -0.23 0.03 -0.14 -0.04 2.12 1.74 3sicI1 VAL 16 HG13 -0.33 -0.02 -0.03 -0.04 0.97 0.54 3sicI1 VAL 16 HG23 -0.19 -0.00 -0.07 -0.04 0.95 0.64 3sicI1 GLY 17 H -0.05 0.46 0.33 -0.55 8.43 8.62 3sicI1 GLY 17 HA2 -0.05 -0.04 0.53 -0.51 4.01 3.95 3sicI1 GLY 17 HA3 -0.03 0.46 0.41 -0.51 4.01 4.34 3sicI1 LYS 18 H -0.05 0.09 0.18 -0.55 8.42 8.09 3sicI1 LYS 18 HA -0.06 0.22 0.64 -0.75 4.32 4.36 3sicI1 LYS 18 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.80 3sicI1 LYS 18 HB3 -0.06 0.07 0.04 -0.04 1.79 1.79 3sicI1 LYS 18 HG2 -0.04 -0.06 0.14 -0.04 1.46 1.46 3sicI1 LYS 18 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 3sicI1 LYS 18 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 3sicI1 LYS 18 HD3 -0.07 0.10 0.01 -0.04 1.68 1.68 3sicI1 LYS 18 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.82 3sicI1 LYS 18 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 3sicI1 GLY 19 H -0.07 0.48 0.11 -0.55 8.43 8.41 3sicI1 GLY 19 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.77 3sicI1 GLY 19 HA3 -0.03 0.24 0.69 -0.51 4.01 4.39 3sicI1 VAL 20 H -0.02 0.22 0.14 -0.55 8.24 8.02 3sicI1 VAL 20 HA -0.03 0.14 0.56 -0.75 4.13 4.06 3sicI1 VAL 20 HB 0.01 -0.04 -0.10 -0.04 2.12 1.94 3sicI1 VAL 20 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 3sicI1 VAL 20 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 3sicI1 SER 21 H -0.03 0.29 -0.08 -0.55 8.46 8.09 3sicI1 SER 21 HA -0.04 0.09 0.48 -0.75 4.49 4.28 3sicI1 SER 21 HB2 -0.02 -0.04 -0.11 -0.04 3.95 3.74 3sicI1 SER 21 HB3 -0.02 0.10 -0.10 -0.04 3.93 3.87 3sicI1 ALA 22 H -0.03 0.11 -0.01 -0.55 8.40 7.92 3sicI1 ALA 22 HA -0.02 0.03 0.17 -0.75 4.34 3.77 3sicI1 ALA 22 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 3sicI1 THR 23 H -0.01 0.10 -0.21 -0.55 8.28 7.61 3sicI1 THR 23 HA -0.01 -0.06 0.22 -0.75 4.39 3.79 3sicI1 THR 23 HB -0.00 -0.06 0.03 -0.04 4.32 4.24 3sicI1 THR 23 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.96 3sicI1 THR 24 HA -0.01 0.04 0.24 -0.75 4.39 3.92 3sicI1 THR 24 HB -0.01 -0.00 0.18 -0.04 4.32 4.45 3sicI1 THR 24 HG23 -0.01 0.03 0.09 -0.04 1.22 1.30 3sicI1 ALA 25 H -0.01 0.03 -0.00 -0.55 8.40 7.86 3sicI1 ALA 25 HA -0.02 0.13 0.31 -0.75 4.34 4.00 3sicI1 ALA 25 HB3 -0.02 0.05 -0.07 -0.04 1.41 1.32 3sicI1 ALA 26 H -0.01 0.07 0.07 -0.55 8.40 7.98 3sicI1 ALA 26 HA -0.00 0.08 0.47 -0.75 4.34 4.13 3sicI1 ALA 26 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3sicI1 PRO 27 HA 0.01 0.05 0.38 -0.51 4.44 4.36 3sicI1 PRO 27 HB2 0.02 -0.00 0.05 -0.04 2.28 2.31 3sicI1 PRO 27 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 3sicI1 PRO 27 HG2 0.01 -0.01 0.08 -0.04 2.03 2.08 3sicI1 PRO 27 HG3 0.01 0.12 0.09 -0.04 2.03 2.20 3sicI1 PRO 27 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 3sicI1 PRO 27 HD3 0.00 0.06 0.25 -0.04 3.65 3.92 3sicI1 GLU 28 H -0.01 0.65 0.51 -0.55 8.60 9.20 3sicI1 GLU 28 HA -0.00 0.08 0.69 -0.75 4.29 4.31 3sicI1 GLU 28 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 3sicI1 GLU 28 HB3 -0.03 0.08 0.43 -0.04 1.99 2.43 3sicI1 GLU 28 HG2 -0.06 -0.00 -0.07 -0.04 2.34 2.16 3sicI1 GLU 28 HG3 -0.03 -0.02 -0.29 -0.04 2.34 1.96 3sicI1 ARG 29 H 0.02 0.36 0.40 -0.55 8.46 8.69 3sicI1 ARG 29 HA 0.07 0.14 0.64 -0.75 4.34 4.44 3sicI1 ARG 29 HB2 -0.05 -0.07 0.09 -0.04 1.90 1.82 3sicI1 ARG 29 HB3 0.21 0.00 0.08 -0.04 1.80 2.04 3sicI1 ARG 29 HG2 0.03 -0.04 0.03 -0.04 1.67 1.64 3sicI1 ARG 29 HG3 0.03 0.17 0.16 -0.04 1.67 2.00 3sicI1 ARG 29 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 3sicI1 ARG 29 HD3 -0.03 -0.02 -0.40 -0.04 3.22 2.73 3sicI1 ALA 30 H 0.12 0.28 0.18 -0.55 8.40 8.44 3sicI1 ALA 30 HA 0.15 0.40 0.97 -0.75 4.34 5.10 3sicI1 ALA 30 HB3 0.05 -0.00 0.05 -0.04 1.41 1.46 3sicI1 VAL 31 H -0.14 0.77 0.47 -0.55 8.24 8.79 3sicI1 VAL 31 HA -0.08 0.14 0.86 -0.75 4.13 4.29 3sicI1 VAL 31 HB -0.19 0.77 0.54 -0.04 2.12 3.20 3sicI1 VAL 31 HG13 -0.21 -0.08 -0.04 -0.04 0.97 0.60 3sicI1 VAL 31 HG23 -0.88 -0.05 -0.03 -0.04 0.95 -0.06 3sicI1 THR 32 H -0.05 0.34 0.39 -0.55 8.28 8.41 3sicI1 THR 32 HA -0.01 0.39 1.09 -0.75 4.39 5.11 3sicI1 THR 32 HB 0.00 0.12 0.20 -0.04 4.32 4.61 3sicI1 THR 32 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 3sicI1 LEU 33 H 0.01 0.55 0.35 -0.55 8.37 8.75 3sicI1 LEU 33 HA 0.01 0.27 0.78 -0.75 4.35 4.65 3sicI1 LEU 33 HB2 0.09 0.07 -0.18 -0.04 1.64 1.58 3sicI1 LEU 33 HB3 0.05 -0.05 -0.05 -0.04 1.64 1.55 3sicI1 LEU 33 HG -0.03 0.02 -0.28 -0.04 1.64 1.30 3sicI1 LEU 33 HD13 -0.19 0.06 0.05 -0.04 0.93 0.81 3sicI1 LEU 33 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64 3sicI1 THR 34 H -0.03 0.57 0.17 -0.55 8.28 8.44 3sicI1 THR 34 HA -0.05 0.10 0.74 -0.75 4.39 4.42 3sicI1 THR 34 HB -0.03 -0.05 -0.01 -0.04 4.32 4.19 3sicI1 THR 34 HG23 -0.05 0.14 0.11 -0.04 1.22 1.38 3sicI1 CYS 35 H -0.12 0.12 0.02 -0.55 8.50 7.98 3sicI1 CYS 35 HA -0.07 0.12 0.59 -0.75 4.58 4.46 3sicI1 CYS 35 HB2 -0.24 -0.00 -0.04 -0.04 2.97 2.64 3sicI1 CYS 35 HB3 -0.11 0.06 -0.04 -0.04 2.97 2.83 3sicI1 ALA 36 H -0.14 0.04 0.03 -0.55 8.40 7.78 3sicI1 ALA 36 HA -0.11 0.26 0.74 -0.75 4.34 4.47 3sicI1 ALA 36 HB3 -0.19 -0.00 0.08 -0.04 1.41 1.26 3sicI1 PRO 37 HA -0.07 0.03 0.44 -0.51 4.44 4.33 3sicI1 PRO 37 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 3sicI1 PRO 37 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3sicI1 PRO 37 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3sicI1 PRO 37 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 3sicI1 PRO 37 HD2 -0.03 0.02 0.05 -0.04 3.68 3.68 3sicI1 PRO 37 HD3 -0.02 0.17 0.56 -0.04 3.65 4.32 3sicI1 GLY 38 H -0.04 0.15 -0.06 -0.55 8.43 7.93 3sicI1 GLY 38 HA2 -0.04 0.24 0.87 -0.51 4.01 4.58 3sicI1 GLY 38 HA3 -0.03 -0.03 0.22 -0.51 4.01 3.66 3sicI1 PRO 39 HA -0.05 0.40 0.64 -0.51 4.44 4.92 3sicI1 PRO 39 HB2 -0.03 -0.08 0.05 -0.04 2.28 2.17 3sicI1 PRO 39 HB3 -0.05 -0.03 -0.25 -0.04 2.02 1.65 3sicI1 PRO 39 HG2 -0.03 -0.02 0.13 -0.04 2.03 2.07 3sicI1 PRO 39 HG3 -0.04 0.07 0.08 -0.04 2.03 2.11 3sicI1 PRO 39 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 3sicI1 PRO 39 HD3 -0.04 0.29 0.26 -0.04 3.65 4.11 3sicI1 SER 40 H -0.03 0.58 0.41 -0.55 8.46 8.87 3sicI1 SER 40 HA -0.01 0.09 0.41 -0.75 4.49 4.22 3sicI1 SER 40 HB2 -0.01 -0.19 0.25 -0.04 3.95 3.96 3sicI1 SER 40 HB3 -0.01 0.14 0.08 -0.04 3.93 4.09 3sicI1 GLY 41 H -0.00 0.16 0.17 -0.55 8.43 8.21 3sicI1 GLY 41 HA2 0.00 0.01 0.23 -0.51 4.01 3.74 3sicI1 GLY 41 HA3 0.01 0.22 0.60 -0.51 4.01 4.34 3sicI1 THR 42 H 0.00 0.14 0.15 -0.55 8.28 8.02 3sicI1 THR 42 HA 0.02 0.11 0.77 -0.75 4.39 4.54 3sicI1 THR 42 HB -0.00 0.05 0.20 -0.04 4.32 4.53 3sicI1 THR 42 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 3sicI1 HIS 43 H 0.07 0.39 -0.19 -0.55 8.41 8.14 3sicI1 HIS 43 HA -0.08 0.17 0.47 -0.75 4.63 4.44 3sicI1 HIS 43 HB2 -0.09 0.22 -0.06 -0.04 3.26 3.29 3sicI1 HIS 43 HB3 -0.04 -0.10 -0.05 -0.04 3.20 2.97 3sicI1 HIS 43 HD2 -0.11 -0.05 -0.11 -0.04 6.97 6.66 3sicI1 HIS 43 HE1 0.06 0.24 -0.08 -0.04 7.75 7.92 3sicI1 PRO 44 HA 0.08 0.07 0.46 -0.51 4.44 4.54 3sicI1 PRO 44 HB2 0.08 0.05 0.18 -0.04 2.28 2.54 3sicI1 PRO 44 HB3 0.05 -0.01 0.13 -0.04 2.02 2.16 3sicI1 PRO 44 HG2 0.08 0.47 0.14 -0.04 2.03 2.69 3sicI1 PRO 44 HG3 0.06 -0.03 0.10 -0.04 2.03 2.12 3sicI1 PRO 44 HD2 -0.36 0.16 0.09 -0.04 3.68 3.52 3sicI1 PRO 44 HD3 -0.09 0.12 0.08 -0.04 3.65 3.72 3sicI1 ALA 45 H 0.41 -0.05 -1.52 -0.55 8.40 6.69 3sicI1 ALA 45 HA 0.04 0.04 0.44 -0.75 4.34 4.10 3sicI1 ALA 45 HB3 0.13 0.08 -0.02 -0.04 1.41 1.56 3sicI1 ALA 46 H -0.03 0.30 0.04 -0.55 8.40 8.17 3sicI1 ALA 46 HA -0.31 0.09 0.44 -0.75 4.34 3.81 3sicI1 ALA 46 HB3 -0.04 0.06 0.02 -0.04 1.41 1.41 3sicI1 GLY 47 H -0.05 0.16 0.02 -0.55 8.43 8.02 3sicI1 GLY 47 HA2 -0.04 0.12 0.33 -0.51 4.01 3.90 3sicI1 GLY 47 HA3 -0.03 0.09 0.28 -0.51 4.01 3.84 3sicI1 SER 48 H -0.07 0.06 -0.62 -0.55 8.46 7.29 3sicI1 SER 48 HA -0.03 0.17 0.56 -0.75 4.49 4.43 3sicI1 SER 48 HB2 -0.03 -0.01 -0.04 -0.04 3.95 3.83 3sicI1 SER 48 HB3 -0.03 0.02 -0.20 -0.04 3.93 3.68 3sicI1 ALA 49 H -0.17 0.51 -0.10 -0.55 8.40 8.09 3sicI1 ALA 49 HA -0.08 -0.11 0.23 -0.75 4.34 3.63 3sicI1 ALA 49 HB3 -0.27 0.08 -0.04 -0.04 1.41 1.14 3sicI1 CYS 50 H -0.10 0.66 -0.24 -0.55 8.50 8.27 3sicI1 CYS 50 HA 0.04 -0.04 0.22 -0.75 4.58 4.05 3sicI1 CYS 50 HB2 -0.04 0.10 0.01 -0.04 2.97 3.00 3sicI1 CYS 50 HB3 -0.01 0.02 -0.07 -0.04 2.97 2.87 3sicI1 ALA 51 H -0.02 0.20 -0.47 -0.55 8.40 7.56 3sicI1 ALA 51 HA 0.02 -0.02 0.39 -0.75 4.34 3.97 3sicI1 ALA 51 HB3 -0.01 0.08 0.22 -0.04 1.41 1.66 3sicI1 ASP 52 H -0.02 0.97 -0.21 -0.55 8.40 8.60 3sicI1 ASP 52 HA -0.03 0.01 0.37 -0.75 4.63 4.22 3sicI1 ASP 52 HB2 -0.05 0.02 0.19 -0.04 2.71 2.83 3sicI1 ASP 52 HB3 -0.07 -0.09 -0.01 -0.04 2.70 2.49 3sicI1 LEU 53 H 0.02 0.61 -0.01 -0.55 8.37 8.45 3sicI1 LEU 53 HA -0.09 -0.03 0.27 -0.75 4.35 3.74 3sicI1 LEU 53 HB2 0.38 0.09 0.03 -0.04 1.64 2.10 3sicI1 LEU 53 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.53 3sicI1 LEU 53 HG 0.06 0.23 -0.04 -0.04 1.64 1.85 3sicI1 LEU 53 HD13 0.24 -0.02 -0.17 -0.04 0.93 0.94 3sicI1 LEU 53 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 3sicI1 ALA 54 H 0.18 0.75 -0.18 -0.55 8.40 8.60 3sicI1 ALA 54 HA 0.35 -0.05 0.34 -0.75 4.34 4.22 3sicI1 ALA 54 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 3sicI1 ALA 55 H 0.02 0.54 -0.08 -0.55 8.40 8.34 3sicI1 ALA 55 HA -0.01 -0.07 0.35 -0.75 4.34 3.86 3sicI1 ALA 55 HB3 -0.03 0.07 0.16 -0.04 1.41 1.57 3sicI1 VAL 56 H -0.08 0.33 -0.08 -0.55 8.24 7.87 3sicI1 VAL 56 HA -0.09 0.04 0.47 -0.75 4.13 3.80 3sicI1 VAL 56 HB -0.17 -0.17 -0.19 -0.04 2.12 1.55 3sicI1 VAL 56 HG13 -0.10 -0.02 0.07 -0.04 0.97 0.88 3sicI1 VAL 56 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.84 3sicI1 GLY 57 H -0.17 0.88 -0.43 -0.55 8.43 8.16 3sicI1 GLY 57 HA2 -0.55 -0.03 0.32 -0.51 4.01 3.23 3sicI1 GLY 57 HA3 -0.36 -0.02 0.37 -0.51 4.01 3.48 3sicI1 GLY 58 H -0.72 0.41 -0.22 -0.55 8.43 7.35 3sicI1 GLY 58 HA2 -0.64 -0.12 0.11 -0.51 4.01 2.85 3sicI1 GLY 58 HA3 -1.94 -0.01 0.15 -0.51 4.01 1.69 3sicI1 ASP 59 H -0.35 0.26 -0.88 -0.55 8.40 6.88 3sicI1 ASP 59 HA -0.22 0.11 0.75 -0.75 4.63 4.52 3sicI1 ASP 59 HB2 -0.21 0.17 0.05 -0.04 2.71 2.68 3sicI1 ASP 59 HB3 -0.16 -0.02 0.09 -0.04 2.70 2.57 3sicI1 LEU 60 H -0.23 0.25 0.05 -0.55 8.37 7.89 3sicI1 LEU 60 HA -0.31 -0.05 0.44 -0.75 4.35 3.68 3sicI1 LEU 60 HB2 -0.56 0.04 0.08 -0.04 1.64 1.17 3sicI1 LEU 60 HB3 -1.92 -0.01 -0.01 -0.04 1.64 -0.33 3sicI1 LEU 60 HG -0.19 -0.02 -0.07 -0.04 1.64 1.32 3sicI1 LEU 60 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 3sicI1 LEU 60 HD23 -0.10 -0.00 -0.17 -0.04 0.89 0.58 3sicI1 ASN 61 H -0.14 0.06 0.11 -0.55 8.53 8.02 3sicI1 ASN 61 HA 0.06 -0.02 0.30 -0.75 4.76 4.35 3sicI1 ASN 61 HB2 -0.06 0.54 0.59 -0.04 2.88 3.90 3sicI1 ASN 61 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 3sicI1 ASN 61 HD21 0.10 -0.03 0.00 -0.04 7.03 7.06 3sicI1 ASN 61 HD22 0.04 -0.01 0.03 -0.04 7.74 7.76 3sicI1 ALA 62 H -0.07 0.30 -0.13 -0.55 8.40 7.95 3sicI1 ALA 62 HA 0.00 0.13 0.68 -0.75 4.34 4.40 3sicI1 ALA 62 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 3sicI1 LEU 63 H 0.06 0.06 -0.17 -0.55 8.37 7.78 3sicI1 LEU 63 HA -0.01 0.17 0.62 -0.75 4.35 4.37 3sicI1 LEU 63 HB2 0.00 -0.21 0.02 -0.04 1.64 1.40 3sicI1 LEU 63 HB3 0.11 0.05 0.07 -0.04 1.64 1.83 3sicI1 LEU 63 HG -0.15 0.02 -0.06 -0.04 1.64 1.41 3sicI1 LEU 63 HD13 -0.10 0.02 -0.16 -0.04 0.93 0.65 3sicI1 LEU 63 HD23 -0.18 -0.04 -0.12 -0.04 0.89 0.51 3sicI1 THR 64 H 0.02 0.16 -0.01 -0.55 8.28 7.90 3sicI1 THR 64 HA 0.06 -0.18 0.20 -0.75 4.39 3.71 3sicI1 THR 64 HB 0.01 -0.09 -0.01 -0.04 4.32 4.18 3sicI1 THR 64 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 3sicI1 ARG 65 H -0.00 -0.12 0.08 -0.55 8.46 7.86 3sicI1 ARG 65 HA -0.39 0.24 0.56 -0.75 4.34 4.00 3sicI1 ARG 65 HB2 -0.26 -0.03 0.13 -0.04 1.90 1.70 3sicI1 ARG 65 HB3 -0.11 -0.22 0.19 -0.04 1.80 1.62 3sicI1 ARG 65 HG2 -0.20 0.15 -0.01 -0.04 1.67 1.56 3sicI1 ARG 65 HG3 -0.73 0.07 -0.14 -0.04 1.67 0.83 3sicI1 ARG 65 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.10 3sicI1 ARG 65 HD3 -0.06 -0.08 0.05 -0.04 3.22 3.09 3sicI1 GLY 66 H -0.09 -0.10 0.10 -0.55 8.43 7.80 3sicI1 GLY 66 HA2 -0.04 0.35 0.68 -0.51 4.01 4.48 3sicI1 GLY 66 HA3 -0.04 -0.11 0.38 -0.51 4.01 3.72 3sicI1 GLU 67 H -0.02 0.12 0.10 -0.55 8.60 8.25 3sicI1 GLU 67 HA -0.01 0.00 0.38 -0.75 4.29 3.91 3sicI1 GLU 67 HB2 -0.01 0.45 0.68 -0.04 2.09 3.16 3sicI1 GLU 67 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.92 3sicI1 GLU 67 HG2 -0.01 0.09 -0.16 -0.04 2.34 2.22 3sicI1 GLU 67 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.30 3sicI1 ASP 68 H -0.01 0.10 -0.91 -0.55 8.40 7.03 3sicI1 ASP 68 HA -0.01 0.16 0.61 -0.75 4.63 4.64 3sicI1 ASP 68 HB2 -0.01 0.09 -0.06 -0.04 2.71 2.69 3sicI1 ASP 68 HB3 -0.01 0.04 -0.11 -0.04 2.70 2.58 3sicI1 VAL 69 H -0.01 0.02 -0.03 -0.55 8.24 7.67 3sicI1 VAL 69 HA -0.00 0.17 0.94 -0.75 4.13 4.48 3sicI1 VAL 69 HB -0.00 0.06 -0.00 -0.04 2.12 2.13 3sicI1 VAL 69 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 3sicI1 VAL 69 HG23 -0.00 0.05 -0.24 -0.04 0.95 0.70 3sicI1 MET 70 H 0.00 0.20 0.15 -0.55 8.47 8.28 3sicI1 MET 70 HA 0.01 0.12 0.77 -0.75 4.52 4.66 3sicI1 MET 70 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 3sicI1 MET 70 HB3 0.01 0.04 0.03 -0.04 2.03 2.07 3sicI1 MET 70 HG2 0.00 -0.04 -0.42 -0.04 2.63 2.12 3sicI1 MET 70 HG3 0.00 0.02 -0.07 -0.04 2.56 2.48 3sicI1 MET 70 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 3sicI1 CYS 71 H 0.01 0.23 0.10 -0.55 8.50 8.30 3sicI1 CYS 71 HA 0.01 0.17 0.68 -0.75 4.58 4.69 3sicI1 CYS 71 HB2 0.03 0.02 -0.12 -0.04 2.97 2.85 3sicI1 CYS 71 HB3 0.02 0.03 -0.05 -0.04 2.97 2.93 3sicI1 PRO 72 HA 0.02 0.09 0.35 -0.51 4.44 4.38 3sicI1 PRO 72 HB2 0.01 -0.05 0.03 -0.04 2.28 2.23 3sicI1 PRO 72 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3sicI1 PRO 72 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3sicI1 PRO 72 HG3 0.01 0.10 0.04 -0.04 2.03 2.13 3sicI1 PRO 72 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 3sicI1 PRO 72 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 3sicI1 LYS 73 H 0.02 0.15 0.09 -0.55 8.42 8.13 3sicI1 LYS 73 HA 0.05 0.25 0.77 -0.75 4.32 4.63 3sicI1 LYS 73 HB2 0.03 -0.02 0.14 -0.04 1.87 1.97 3sicI1 LYS 73 HB3 0.04 0.01 0.14 -0.04 1.79 1.94 3sicI1 LYS 73 HG2 0.03 0.04 -0.21 -0.04 1.46 1.27 3sicI1 LYS 73 HG3 0.02 -0.01 0.00 -0.04 1.46 1.44 3sicI1 LYS 73 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 3sicI1 LYS 73 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 3sicI1 LYS 73 HE2 0.05 0.18 -0.21 -0.04 2.99 2.97 3sicI1 LYS 73 HE3 0.03 0.17 -0.20 -0.04 2.99 2.95 3sicI1 VAL 74 H 0.03 0.02 -0.54 -0.55 8.24 7.20 3sicI1 VAL 74 HA 0.05 0.09 0.68 -0.75 4.13 4.20 3sicI1 VAL 74 HB 0.02 0.05 -0.03 -0.04 2.12 2.12 3sicI1 VAL 74 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 3sicI1 VAL 74 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 3sicI1 TYR 75 H 0.13 0.15 0.10 -0.55 8.29 8.12 3sicI1 TYR 75 HA 0.01 0.25 0.81 -0.75 4.56 4.87 3sicI1 TYR 75 HB2 0.01 0.01 0.01 -0.04 3.06 3.05 3sicI1 TYR 75 HB3 0.00 -0.03 0.20 -0.04 2.98 3.11 3sicI1 TYR 75 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 3sicI1 TYR 75 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 3sicI1 ASP 76 H -0.22 0.66 0.18 -0.55 8.40 8.47 3sicI1 ASP 76 HA -0.30 0.13 0.70 -0.75 4.63 4.42 3sicI1 ASP 76 HB2 -0.08 -0.01 -0.27 -0.04 2.71 2.31 3sicI1 ASP 76 HB3 -0.09 -0.12 0.12 -0.04 2.70 2.57 3sicI1 PRO 77 HA -0.13 0.20 0.21 -0.51 4.44 4.20 3sicI1 PRO 77 HB2 -0.09 0.12 -0.21 -0.04 2.28 2.05 3sicI1 PRO 77 HB3 -0.11 0.01 -0.06 -0.04 2.02 1.82 3sicI1 PRO 77 HG2 -0.22 -0.03 -0.04 -0.04 2.03 1.70 3sicI1 PRO 77 HG3 -0.32 0.03 -0.05 -0.04 2.03 1.66 3sicI1 PRO 77 HD2 -0.65 0.14 -0.01 -0.04 3.68 3.12 3sicI1 PRO 77 HD3 -1.90 0.09 -0.09 -0.04 3.65 1.70 3sicI1 VAL 78 H -0.00 0.58 0.29 -0.55 8.24 8.55 3sicI1 VAL 78 HA -0.05 0.19 0.77 -0.75 4.13 4.28 3sicI1 VAL 78 HB -0.04 -0.05 -0.26 -0.04 2.12 1.74 3sicI1 VAL 78 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 3sicI1 VAL 78 HG23 -0.09 -0.01 -0.12 -0.04 0.95 0.69 3sicI1 LEU 79 H -0.04 0.73 0.34 -0.55 8.37 8.85 3sicI1 LEU 79 HA -0.03 0.17 1.01 -0.75 4.35 4.74 3sicI1 LEU 79 HB2 -0.04 0.10 -0.21 -0.04 1.64 1.44 3sicI1 LEU 79 HB3 -0.03 0.06 -0.05 -0.04 1.64 1.57 3sicI1 LEU 79 HG -0.06 0.05 -0.28 -0.04 1.64 1.31 3sicI1 LEU 79 HD13 -0.07 -0.06 -0.41 -0.04 0.93 0.35 3sicI1 LEU 79 HD23 -0.03 0.03 -0.49 -0.04 0.89 0.36 3sicI1 LEU 80 H -0.03 0.71 0.33 -0.55 8.37 8.84 3sicI1 LEU 80 HA -0.02 0.35 1.11 -0.75 4.35 5.03 3sicI1 LEU 80 HB2 -0.12 -0.06 -0.01 -0.04 1.64 1.41 3sicI1 LEU 80 HB3 0.15 0.04 0.11 -0.04 1.64 1.90 3sicI1 LEU 80 HG 0.00 0.03 -0.51 -0.04 1.64 1.12 3sicI1 LEU 80 HD13 -0.00 0.05 -0.01 -0.04 0.93 0.93 3sicI1 LEU 80 HD23 -0.66 -0.03 -0.15 -0.04 0.89 0.01 3sicI1 THR 81 H 0.06 0.48 0.37 -0.55 8.28 8.64 3sicI1 THR 81 HA 0.01 0.28 1.08 -0.75 4.39 5.01 3sicI1 THR 81 HB 0.03 0.06 0.05 -0.04 4.32 4.42 3sicI1 THR 81 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.00 3sicI1 VAL 82 H 0.14 0.64 0.23 -0.55 8.24 8.70 3sicI1 VAL 82 HA 0.14 0.35 0.94 -0.75 4.13 4.80 3sicI1 VAL 82 HB 0.28 -0.13 0.12 -0.04 2.12 2.35 3sicI1 VAL 82 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 3sicI1 VAL 82 HG23 0.34 -0.00 -0.27 -0.04 0.95 0.97 3sicI1 ASP 83 H 0.08 0.57 0.36 -0.55 8.40 8.86 3sicI1 ASP 83 HA 0.08 0.37 1.11 -0.75 4.63 5.43 3sicI1 ASP 83 HB2 0.05 -0.03 0.16 -0.04 2.71 2.85 3sicI1 ASP 83 HB3 0.05 0.02 0.13 -0.04 2.70 2.86 3sicI1 GLY 84 H 0.07 0.73 0.44 -0.55 8.43 9.11 3sicI1 GLY 84 HA2 0.05 -0.01 0.35 -0.51 4.01 3.88 3sicI1 GLY 84 HA3 0.06 0.29 0.94 -0.51 4.01 4.79 3sicI1 VAL 85 H 0.05 0.50 0.35 -0.55 8.24 8.59 3sicI1 VAL 85 HA 0.09 0.42 0.82 -0.75 4.13 4.70 3sicI1 VAL 85 HB 0.03 -0.02 -0.21 -0.04 2.12 1.88 3sicI1 VAL 85 HG13 0.04 -0.02 -0.31 -0.04 0.97 0.64 3sicI1 VAL 85 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 3sicI1 TRP 86 H 0.20 0.90 0.25 -0.55 7.97 8.77 3sicI1 TRP 86 HA -0.03 0.02 0.81 -0.75 4.62 4.67 3sicI1 TRP 86 HB2 -0.01 -0.01 -0.12 -0.04 3.23 3.05 3sicI1 TRP 86 HB3 -0.02 0.10 0.02 -0.04 3.23 3.29 3sicI1 TRP 86 HD1 -0.02 -0.01 -0.08 -0.04 7.22 7.06 3sicI1 TRP 86 HE1 -0.03 -0.05 -0.13 -0.04 10.20 9.94 3sicI1 TRP 86 HE3 -0.03 0.05 -0.64 -0.04 7.59 6.93 3sicI1 TRP 86 HZ2 -0.03 -0.02 -0.15 -0.04 7.44 7.20 3sicI1 TRP 86 HZ3 -0.03 0.03 -0.10 -0.04 7.13 6.99 3sicI1 TRP 86 HH2 -0.03 0.04 -0.06 -0.04 7.19 7.10 3sicI1 GLN 87 H -0.66 0.11 0.05 -0.55 8.47 7.43 3sicI1 GLN 87 HA -0.29 0.01 0.31 -0.75 4.36 3.64 3sicI1 GLN 87 HB2 -0.12 -0.02 0.06 -0.04 2.15 2.02 3sicI1 GLN 87 HB3 0.72 0.08 -0.13 -0.04 2.02 2.65 3sicI1 GLN 87 HG2 0.24 -0.00 0.05 -0.04 2.40 2.64 3sicI1 GLN 87 HG3 0.14 0.04 0.22 -0.04 2.39 2.75 3sicI1 GLN 87 HE21 -0.07 0.02 -0.02 -0.04 6.97 6.86 3sicI1 GLN 87 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 3sicI1 GLY 88 H -0.11 0.53 -0.16 -0.55 8.43 8.15 3sicI1 GLY 88 HA2 -0.03 -0.04 0.21 -0.51 4.01 3.64 3sicI1 GLY 88 HA3 -0.05 0.04 0.28 -0.51 4.01 3.77 3sicI1 LYS 89 H 0.12 0.42 -0.49 -0.55 8.42 7.91 3sicI1 LYS 89 HA 0.06 0.13 0.97 -0.75 4.32 4.73 3sicI1 LYS 89 HB2 0.07 -0.03 0.12 -0.04 1.87 1.99 3sicI1 LYS 89 HB3 0.14 0.19 0.11 -0.04 1.79 2.18 3sicI1 LYS 89 HG2 0.10 -0.07 -0.17 -0.04 1.46 1.28 3sicI1 LYS 89 HG3 0.06 0.20 -0.21 -0.04 1.46 1.47 3sicI1 LYS 89 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3sicI1 LYS 89 HD3 0.03 -0.06 0.03 -0.04 1.68 1.65 3sicI1 LYS 89 HE2 0.06 0.06 0.00 -0.04 2.99 3.07 3sicI1 LYS 89 HE3 0.01 -0.02 0.00 -0.04 2.99 2.93 3sicI1 ARG 90 H 0.05 0.12 0.16 -0.55 8.46 8.23 3sicI1 ARG 90 HA 0.06 0.21 0.67 -0.75 4.34 4.52 3sicI1 ARG 90 HB2 0.04 -0.03 0.13 -0.04 1.90 1.99 3sicI1 ARG 90 HB3 0.04 0.01 0.00 -0.04 1.80 1.82 3sicI1 ARG 90 HG2 0.04 0.03 0.03 -0.04 1.67 1.72 3sicI1 ARG 90 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 3sicI1 ARG 90 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 3sicI1 ARG 90 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 3sicI1 VAL 91 H 0.07 0.83 0.44 -0.55 8.24 9.03 3sicI1 VAL 91 HA 0.07 0.09 0.78 -0.75 4.13 4.31 3sicI1 VAL 91 HB 0.11 -0.06 -0.28 -0.04 2.12 1.85 3sicI1 VAL 91 HG13 0.11 -0.02 -0.28 -0.04 0.97 0.73 3sicI1 VAL 91 HG23 0.10 0.04 -0.28 -0.04 0.95 0.77 3sicI1 SER 92 H 0.09 0.19 0.03 -0.55 8.46 8.23 3sicI1 SER 92 HA 0.09 0.29 0.78 -0.75 4.49 4.90 3sicI1 SER 92 HB2 0.05 -0.00 0.13 -0.04 3.95 4.08 3sicI1 SER 92 HB3 0.05 0.04 0.03 -0.04 3.93 4.00 3sicI1 TYR 93 H 0.21 0.55 0.28 -0.55 8.29 8.78 3sicI1 TYR 93 HA 0.02 0.15 0.78 -0.75 4.56 4.75 3sicI1 TYR 93 HB2 0.04 0.02 0.02 -0.04 3.06 3.11 3sicI1 TYR 93 HB3 0.07 -0.02 0.09 -0.04 2.98 3.08 3sicI1 TYR 93 HD2 0.06 0.02 -0.12 -0.04 7.15 7.06 3sicI1 TYR 93 HE2 0.10 0.02 -0.13 -0.04 6.85 6.79 3sicI1 GLU 94 H -0.54 0.30 0.24 -0.55 8.60 8.05 3sicI1 GLU 94 HA -0.25 0.35 0.85 -0.75 4.29 4.49 3sicI1 GLU 94 HB2 -0.10 0.01 -0.30 -0.04 2.09 1.66 3sicI1 GLU 94 HB3 -0.17 -0.02 0.01 -0.04 1.99 1.77 3sicI1 GLU 94 HG2 -0.13 -0.01 -0.12 -0.04 2.34 2.05 3sicI1 GLU 94 HG3 -0.08 0.04 -0.04 -0.04 2.34 2.23 3sicI1 ARG 95 H -0.28 0.50 0.24 -0.55 8.46 8.37 3sicI1 ARG 95 HA -0.38 0.05 0.60 -0.75 4.34 3.86 3sicI1 ARG 95 HB2 -0.88 -0.01 -0.47 -0.04 1.90 0.50 3sicI1 ARG 95 HB3 -0.63 -0.04 -0.06 -0.04 1.80 1.03 3sicI1 ARG 95 HG2 -0.40 0.02 0.15 -0.04 1.67 1.40 3sicI1 ARG 95 HG3 -0.29 -0.03 -0.01 -0.04 1.67 1.29 3sicI1 ARG 95 HD2 -2.02 -0.07 -0.31 -0.04 3.22 0.78 3sicI1 ARG 95 HD3 -0.74 0.15 -0.09 -0.04 3.22 2.51 3sicI1 VAL 96 H -0.29 0.18 0.17 -0.55 8.24 7.75 3sicI1 VAL 96 HA -0.08 0.42 1.10 -0.75 4.13 4.80 3sicI1 VAL 96 HB -0.04 0.00 0.00 -0.04 2.12 2.04 3sicI1 VAL 96 HG13 -0.06 0.03 -0.03 -0.04 0.97 0.87 3sicI1 VAL 96 HG23 -0.09 -0.02 0.11 -0.04 0.95 0.91 3sicI1 PHE 97 H 0.20 0.53 0.30 -0.55 8.34 8.81 3sicI1 PHE 97 HA 0.00 0.14 0.78 -0.75 4.62 4.79 3sicI1 PHE 97 HB2 -0.03 0.03 0.12 -0.04 3.15 3.23 3sicI1 PHE 97 HB3 0.04 -0.09 0.02 -0.04 3.06 3.00 3sicI1 PHE 97 HD2 -0.08 0.04 -0.11 -0.04 7.28 7.08 3sicI1 PHE 97 HE2 -0.62 0.04 -0.08 -0.04 7.38 6.68 3sicI1 PHE 97 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.13 3sicI1 SER 98 H 0.19 0.17 0.12 -0.55 8.46 8.39 3sicI1 SER 98 HA 0.15 0.07 0.31 -0.75 4.49 4.27 3sicI1 SER 98 HB2 0.31 0.03 0.09 -0.04 3.95 4.35 3sicI1 SER 98 HB3 0.19 0.04 0.10 -0.04 3.93 4.22 3sicI1 ASN 99 H 0.10 0.26 -0.28 -0.55 8.53 8.07 3sicI1 ASN 99 HA -0.05 0.41 0.25 -0.75 4.76 4.61 3sicI1 ASN 99 HB2 -0.02 -0.11 0.19 -0.04 2.88 2.90 3sicI1 ASN 99 HB3 -0.01 0.30 0.13 -0.04 2.79 3.17 3sicI1 ASN 99 HD21 0.04 0.35 0.03 -0.04 7.03 7.42 3sicI1 ASN 99 HD22 0.04 0.61 0.03 -0.04 7.74 8.39 3sicI1 GLU 100 H -0.04 0.25 0.13 -0.55 8.60 8.39 3sicI1 GLU 100 HA -0.10 0.13 0.49 -0.75 4.29 4.06 3sicI1 GLU 100 HB2 -0.09 0.10 0.04 -0.04 2.09 2.10 3sicI1 GLU 100 HB3 -0.06 0.01 0.08 -0.04 1.99 1.99 3sicI1 GLU 100 HG2 -0.08 0.02 -0.20 -0.04 2.34 2.03 3sicI1 GLU 100 HG3 -0.15 -0.02 0.01 -0.04 2.34 2.13 3sicI1 CYS 101 H -0.02 0.10 -0.06 -0.55 8.50 7.97 3sicI1 CYS 101 HA -0.02 0.15 0.40 -0.75 4.58 4.35 3sicI1 CYS 101 HB2 -0.01 0.03 0.09 -0.04 2.97 3.04 3sicI1 CYS 101 HB3 0.01 -0.03 0.05 -0.04 2.97 2.96 3sicI1 GLU 102 H 0.03 0.01 -0.36 -0.55 8.60 7.74 3sicI1 GLU 102 HA 0.08 0.12 0.31 -0.75 4.29 4.05 3sicI1 GLU 102 HB2 0.15 0.04 0.02 -0.04 2.09 2.25 3sicI1 GLU 102 HB3 0.29 0.05 -0.07 -0.04 1.99 2.22 3sicI1 GLU 102 HG2 0.09 -0.00 -0.08 -0.04 2.34 2.31 3sicI1 GLU 102 HG3 0.14 -0.03 -0.02 -0.04 2.34 2.40 3sicI1 MET 103 H -0.09 0.21 -0.21 -0.55 8.47 7.84 3sicI1 MET 103 HA -1.47 0.04 0.38 -0.75 4.52 2.72 3sicI1 MET 103 HB2 -0.52 -0.01 0.09 -0.04 2.15 1.68 3sicI1 MET 103 HB3 -0.29 0.08 0.14 -0.04 2.03 1.92 3sicI1 MET 103 HG2 -0.38 0.05 -0.34 -0.04 2.63 1.92 3sicI1 MET 103 HG3 -1.34 -0.02 -0.03 -0.04 2.56 1.13 3sicI1 MET 103 HE3 -0.35 0.01 -0.09 -0.04 2.10 1.62 3sicI1 ASN 104 H -0.09 0.62 -0.21 -0.55 8.53 8.31 3sicI1 ASN 104 HA 0.07 0.06 0.31 -0.75 4.76 4.44 3sicI1 ASN 104 HB2 -0.01 0.02 0.03 -0.04 2.88 2.87 3sicI1 ASN 104 HB3 0.01 0.02 -0.11 -0.04 2.79 2.67 3sicI1 ASN 104 HD21 -0.07 -0.10 -0.12 -0.04 7.03 6.70 3sicI1 ASN 104 HD22 -0.03 -0.04 -0.12 -0.04 7.74 7.51 3sicI1 ALA 105 H 0.01 0.42 -0.35 -0.55 8.40 7.94 3sicI1 ALA 105 HA -0.01 0.07 0.35 -0.75 4.34 4.00 3sicI1 ALA 105 HB3 -0.03 -0.05 -0.01 -0.04 1.41 1.28 3sicI1 HIS 106 H 0.13 0.14 -0.98 -0.55 8.41 7.16 3sicI1 HIS 106 HA 0.10 0.02 0.45 -0.75 4.63 4.45 3sicI1 HIS 106 HB2 0.09 0.44 0.21 -0.04 3.26 3.96 3sicI1 HIS 106 HB3 0.38 -0.14 -0.02 -0.04 3.20 3.38 3sicI1 HIS 106 HD2 0.23 0.30 -0.09 -0.04 6.97 7.36 3sicI1 HIS 106 HE1 0.26 -0.09 -0.05 -0.04 7.75 7.83 3sicI1 GLY 107 H -0.00 0.11 -0.05 -0.55 8.43 7.94 3sicI1 GLY 107 HA2 -0.19 0.10 0.26 -0.51 4.01 3.68 3sicI1 GLY 107 HA3 -0.34 -0.45 0.34 -0.51 4.01 3.05 3sicI1 SER 108 H -0.09 -0.21 -0.03 -0.55 8.46 7.59 3sicI1 SER 108 HA -0.02 0.18 0.25 -0.75 4.49 4.15 3sicI1 SER 108 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 3sicI1 SER 108 HB3 -0.04 0.10 -0.07 -0.04 3.93 3.88 3sicI1 SER 109 H -0.07 -0.08 0.10 -0.55 8.46 7.86 3sicI1 SER 109 HA 0.07 0.27 0.66 -0.75 4.49 4.73 3sicI1 SER 109 HB2 -0.01 -0.04 -0.17 -0.04 3.95 3.68 3sicI1 SER 109 HB3 0.01 0.13 -0.23 -0.04 3.93 3.79 3sicI1 VAL 110 H -0.16 -0.01 0.04 -0.55 8.24 7.56 3sicI1 VAL 110 HA 0.09 0.05 0.32 -0.75 4.13 3.84 3sicI1 VAL 110 HB -0.82 -0.02 -0.02 -0.04 2.12 1.23 3sicI1 VAL 110 HG13 0.18 0.02 -0.15 -0.04 0.97 0.97 3sicI1 VAL 110 HG23 -0.17 0.01 -0.01 -0.04 0.95 0.74 3sicI1 PHE 111 H -0.35 0.00 -0.23 -0.55 8.34 7.21 3sicI1 PHE 111 HA 0.31 0.16 0.50 -0.75 4.62 4.84 3sicI1 PHE 111 HB2 -0.01 0.07 0.02 -0.04 3.15 3.19 3sicI1 PHE 111 HB3 0.02 0.04 -0.04 -0.04 3.06 3.04 3sicI1 PHE 111 HD2 0.08 0.23 -0.26 -0.04 7.28 7.28 3sicI1 PHE 111 HE2 0.24 0.03 -0.14 -0.04 7.38 7.47 3sicI1 PHE 111 HZ 0.26 -0.02 -0.12 -0.04 7.32 7.39 3sicI1 ALA 112 H 0.34 0.34 -0.53 -0.55 8.40 8.00 3sicI1 ALA 112 HA 0.12 0.12 0.28 -0.75 4.34 4.10 3sicI1 ALA 112 HB3 0.18 0.04 0.15 -0.04 1.41 1.74 3sicI1 PHE 113 H 0.24 0.72 -0.19 -0.55 8.34 8.56 3sicI1 PHE 113 HA -0.04 0.12 0.09 -0.75 4.62 4.04 3sicI1 PHE 113 HB2 -0.12 0.05 0.10 -0.04 3.15 3.14 3sicI1 PHE 113 HB3 -0.29 0.06 -0.17 -0.04 3.06 2.62 3sicI1 PHE 113 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.19 3sicI1 PHE 113 HE2 -0.01 -0.03 -0.24 -0.04 7.38 7.06 3sicI1 PHE 113 HZ -0.02 0.01 -0.54 -0.04 7.32 6.73