============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 7 0.840 2.481 34.887 7.388 -99.200 -91.000 TYR 16 0.840 -7.774 33.666 2.454 -99.200 -91.000 TYR 30 0.840 -6.929 33.613 22.531 -99.200 -91.000 PHE 46 1.000 7.550 29.193 19.331 -99.200 -91.000 PHE 49 1.000 3.527 36.227 21.242 -99.200 -91.000 TRP 59 1.040 7.417 25.067 -0.970 -99.200 -91.000 TRP6 59 1.020 6.334 25.770 -2.936 -99.200 -91.000 PHE 70 1.000 7.878 27.360 9.972 -99.200 -91.000 PHE 74 1.000 12.259 21.202 11.032 -99.200 -91.000 PHE 90 1.000 -1.277 28.311 9.834 -99.200 -91.000 HIS 97 0.900 2.800 17.803 -5.075 -99.200 -91.000 TYR 99 0.840 5.646 10.983 2.073 -99.200 -91.000 PHE 100 1.000 -3.260 17.745 1.328 -99.200 -91.000 TRP 139 1.040 -7.189 23.682 12.877 -99.200 -91.000 TRP6 139 1.020 -5.441 25.212 13.252 -99.200 -91.000 HIS 141 0.900 -15.838 27.006 17.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1oA1 ALA 2 HA -0.31 -0.00 0.23 -0.75 4.34 3.50 1i1oA1 ALA 2 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.36 1i1oA1 LYS 3 H 0.12 0.19 0.21 -0.55 8.42 8.39 1i1oA1 LYS 3 HA 0.21 0.40 1.19 -0.75 4.32 5.36 1i1oA1 LYS 3 HB2 0.02 -0.05 0.26 -0.04 1.87 2.06 1i1oA1 LYS 3 HB3 0.14 0.02 0.05 -0.04 1.79 1.96 1i1oA1 LYS 3 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1i1oA1 LYS 3 HG3 -0.02 -0.06 -0.08 -0.04 1.46 1.26 1i1oA1 LYS 3 HD2 -0.10 -0.07 0.01 -0.04 1.69 1.49 1i1oA1 LYS 3 HD3 -0.25 0.29 0.09 -0.04 1.68 1.77 1i1oA1 LYS 3 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.84 1i1oA1 LYS 3 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1i1oA1 ALA 4 H 0.30 0.75 0.39 -0.55 8.40 9.29 1i1oA1 ALA 4 HA 0.14 0.36 1.03 -0.75 4.34 5.13 1i1oA1 ALA 4 HB3 -0.02 -0.03 -0.11 -0.04 1.41 1.22 1i1oA1 LEU 5 H -0.26 0.58 0.38 -0.55 8.37 8.52 1i1oA1 LEU 5 HA -0.46 0.23 0.88 -0.75 4.35 4.24 1i1oA1 LEU 5 HB2 -2.30 0.08 -0.03 -0.04 1.64 -0.65 1i1oA1 LEU 5 HB3 -0.55 -0.05 0.11 -0.04 1.64 1.12 1i1oA1 LEU 5 HG -0.19 -0.12 -0.27 -0.04 1.64 1.02 1i1oA1 LEU 5 HD13 -0.30 0.04 -0.02 -0.04 0.93 0.61 1i1oA1 LEU 5 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.70 1i1oA1 ILE 6 H -0.07 0.78 0.36 -0.55 8.25 8.76 1i1oA1 ILE 6 HA 0.11 0.30 0.86 -0.75 4.18 4.69 1i1oA1 ILE 6 HB 0.11 -0.06 0.08 -0.04 1.89 1.98 1i1oA1 ILE 6 HG12 0.06 0.04 -0.03 -0.04 1.49 1.51 1i1oA1 ILE 6 HG13 -0.00 0.02 -0.44 -0.04 1.21 0.75 1i1oA1 ILE 6 HG23 0.32 -0.02 -0.11 -0.04 0.93 1.08 1i1oA1 ILE 6 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.69 1i1oA1 VAL 7 H 0.16 0.64 0.28 -0.55 8.24 8.77 1i1oA1 VAL 7 HA 0.01 0.38 0.84 -0.75 4.13 4.60 1i1oA1 VAL 7 HB 0.12 0.02 0.10 -0.04 2.12 2.31 1i1oA1 VAL 7 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1i1oA1 VAL 7 HG23 0.01 0.02 -0.18 -0.04 0.95 0.75 1i1oA1 TYR 8 H -0.31 0.61 0.28 -0.55 8.29 8.31 1i1oA1 TYR 8 HA 0.12 0.39 1.04 -0.75 4.56 5.35 1i1oA1 TYR 8 HB2 0.07 -0.13 -0.18 -0.04 3.06 2.78 1i1oA1 TYR 8 HB3 0.18 0.09 -0.22 -0.04 2.98 2.99 1i1oA1 TYR 8 HD2 0.11 -0.06 -0.39 -0.04 7.15 6.77 1i1oA1 TYR 8 HE2 0.07 0.03 -0.20 -0.04 6.85 6.71 1i1oA1 GLY 9 H 0.17 0.60 0.28 -0.55 8.43 8.93 1i1oA1 GLY 9 HA2 0.15 0.06 0.82 -0.51 4.01 4.52 1i1oA1 GLY 9 HA3 0.21 0.01 0.41 -0.51 4.01 4.14 1i1oA1 SER 10 H 0.18 0.37 0.16 -0.55 8.46 8.63 1i1oA1 SER 10 HA 0.19 0.04 0.85 -0.75 4.49 4.82 1i1oA1 SER 10 HB2 0.20 0.04 -0.25 -0.04 3.95 3.89 1i1oA1 SER 10 HB3 0.26 0.21 -0.06 -0.04 3.93 4.30 1i1oA1 THR 11 H 0.27 0.04 0.22 -0.55 8.28 8.26 1i1oA1 THR 11 HA 0.04 0.34 0.98 -0.75 4.39 4.99 1i1oA1 THR 11 HB 0.11 -0.01 0.10 -0.04 4.32 4.48 1i1oA1 THR 11 HG23 -0.23 0.05 -0.05 -0.04 1.22 0.96 1i1oA1 THR 12 H 0.21 -0.09 0.21 -0.55 8.28 8.06 1i1oA1 THR 12 HA 0.08 0.36 0.86 -0.75 4.39 4.94 1i1oA1 THR 12 HB 0.09 0.14 0.18 -0.04 4.32 4.69 1i1oA1 THR 12 HG23 0.23 0.02 0.00 -0.04 1.22 1.43 1i1oA1 GLY 13 H 0.12 -0.15 -0.17 -0.55 8.43 7.68 1i1oA1 GLY 13 HA2 0.09 0.02 0.17 -0.51 4.01 3.77 1i1oA1 GLY 13 HA3 0.07 0.34 0.58 -0.51 4.01 4.49 1i1oA1 ASN 14 H 0.09 -0.00 -0.05 -0.55 8.53 8.02 1i1oA1 ASN 14 HA 0.06 0.20 0.48 -0.75 4.76 4.74 1i1oA1 ASN 14 HB2 0.04 -0.13 0.16 -0.04 2.88 2.92 1i1oA1 ASN 14 HB3 0.03 0.11 0.05 -0.04 2.79 2.94 1i1oA1 ASN 14 HD21 0.02 0.08 -0.02 -0.04 7.03 7.07 1i1oA1 ASN 14 HD22 0.01 -0.03 0.02 -0.04 7.74 7.71 1i1oA1 THR 15 H 0.07 0.00 0.03 -0.55 8.28 7.84 1i1oA1 THR 15 HA 0.10 0.14 0.34 -0.75 4.39 4.21 1i1oA1 THR 15 HB 0.09 0.01 -0.04 -0.04 4.32 4.33 1i1oA1 THR 15 HG23 -0.00 0.04 -0.25 -0.04 1.22 0.97 1i1oA1 GLU 16 H 0.04 -0.08 -0.49 -0.55 8.60 7.52 1i1oA1 GLU 16 HA -0.72 0.09 0.35 -0.75 4.29 3.26 1i1oA1 GLU 16 HB2 0.02 -0.07 -0.03 -0.04 2.09 1.96 1i1oA1 GLU 16 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1i1oA1 GLU 16 HG2 -0.06 0.08 -0.24 -0.04 2.34 2.08 1i1oA1 GLU 16 HG3 -0.27 0.01 -0.08 -0.04 2.34 1.96 1i1oA1 TYR 17 H 0.10 0.48 -0.16 -0.55 8.29 8.16 1i1oA1 TYR 17 HA -0.07 0.07 0.28 -0.75 4.56 4.09 1i1oA1 TYR 17 HB2 -0.02 0.03 0.08 -0.04 3.06 3.11 1i1oA1 TYR 17 HB3 -0.03 0.08 0.13 -0.04 2.98 3.12 1i1oA1 TYR 17 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.94 1i1oA1 TYR 17 HE2 -0.02 0.06 -0.20 -0.04 6.85 6.64 1i1oA1 THR 18 H 0.06 0.30 -0.34 -0.55 8.28 7.76 1i1oA1 THR 18 HA -0.19 0.05 0.41 -0.75 4.39 3.90 1i1oA1 THR 18 HB 0.12 0.03 0.05 -0.04 4.32 4.48 1i1oA1 THR 18 HG23 -0.18 0.00 -0.16 -0.04 1.22 0.84 1i1oA1 ALA 19 H -0.08 0.61 -0.12 -0.55 8.40 8.27 1i1oA1 ALA 19 HA -0.28 0.03 0.30 -0.75 4.34 3.65 1i1oA1 ALA 19 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1i1oA1 GLU 20 H -0.23 0.48 -0.26 -0.55 8.60 8.05 1i1oA1 GLU 20 HA -0.10 0.06 0.48 -0.75 4.29 3.98 1i1oA1 GLU 20 HB2 -0.17 0.00 -0.03 -0.04 2.09 1.84 1i1oA1 GLU 20 HB3 -0.09 0.00 0.01 -0.04 1.99 1.87 1i1oA1 GLU 20 HG2 -0.17 0.00 -0.05 -0.04 2.34 2.07 1i1oA1 GLU 20 HG3 -0.05 0.00 -0.07 -0.04 2.34 2.18 1i1oA1 THR 21 H -0.34 0.33 -0.36 -0.55 8.28 7.36 1i1oA1 THR 21 HA -0.22 0.08 0.52 -0.75 4.39 4.01 1i1oA1 THR 21 HB -0.30 0.08 0.10 -0.04 4.32 4.16 1i1oA1 THR 21 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 1i1oA1 ILE 22 H -0.21 0.43 -0.18 -0.55 8.25 7.74 1i1oA1 ILE 22 HA -0.07 0.04 0.30 -0.75 4.18 3.69 1i1oA1 ILE 22 HB -0.23 0.14 0.11 -0.04 1.89 1.87 1i1oA1 ILE 22 HG12 -0.05 0.01 -0.05 -0.04 1.49 1.36 1i1oA1 ILE 22 HG13 -0.29 0.19 0.03 -0.04 1.21 1.10 1i1oA1 ILE 22 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.64 1i1oA1 ILE 22 HD13 -0.76 -0.03 -0.15 -0.04 0.88 -0.10 1i1oA1 ALA 23 H -0.10 0.42 -0.21 -0.55 8.40 7.97 1i1oA1 ALA 23 HA -0.04 0.05 0.34 -0.75 4.34 3.94 1i1oA1 ALA 23 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1i1oA1 ARG 24 H -0.06 0.37 -0.33 -0.55 8.46 7.90 1i1oA1 ARG 24 HA -0.01 0.03 0.37 -0.75 4.34 3.98 1i1oA1 ARG 24 HB2 -0.06 0.13 0.14 -0.04 1.90 2.07 1i1oA1 ARG 24 HB3 -0.03 0.00 -0.14 -0.04 1.80 1.60 1i1oA1 ARG 24 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1i1oA1 ARG 24 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 1i1oA1 ARG 24 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1i1oA1 ARG 24 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1i1oA1 GLU 25 H -0.04 0.32 -0.46 -0.55 8.60 7.87 1i1oA1 GLU 25 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1i1oA1 GLU 25 HB2 -0.02 0.04 0.12 -0.04 2.09 2.18 1i1oA1 GLU 25 HB3 -0.03 0.18 0.15 -0.04 1.99 2.24 1i1oA1 GLU 25 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1i1oA1 GLU 25 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1i1oA1 LEU 26 H -0.04 0.42 -0.08 -0.55 8.37 8.11 1i1oA1 LEU 26 HA -0.03 0.06 0.32 -0.75 4.35 3.95 1i1oA1 LEU 26 HB2 -0.07 0.04 -0.00 -0.04 1.64 1.57 1i1oA1 LEU 26 HB3 -0.21 0.00 -0.11 -0.04 1.64 1.27 1i1oA1 LEU 26 HG -0.13 0.12 -0.05 -0.04 1.64 1.54 1i1oA1 LEU 26 HD13 -0.23 -0.02 -0.18 -0.04 0.93 0.46 1i1oA1 LEU 26 HD23 -0.37 0.00 -0.12 -0.04 0.89 0.37 1i1oA1 ALA 27 H 0.02 0.63 -0.11 -0.55 8.40 8.39 1i1oA1 ALA 27 HA 0.08 0.36 0.50 -0.75 4.34 4.52 1i1oA1 ALA 27 HB3 0.04 -0.03 0.07 -0.04 1.41 1.44 1i1oA1 ASP 28 H 0.03 0.33 -0.41 -0.55 8.40 7.80 1i1oA1 ASP 28 HA 0.03 0.03 0.52 -0.75 4.63 4.46 1i1oA1 ASP 28 HB2 0.02 0.21 0.20 -0.04 2.71 3.10 1i1oA1 ASP 28 HB3 0.03 -0.07 0.00 -0.04 2.70 2.62 1i1oA1 ALA 29 H 0.07 0.29 -0.16 -0.55 8.40 8.05 1i1oA1 ALA 29 HA 0.05 0.05 0.52 -0.75 4.34 4.20 1i1oA1 ALA 29 HB3 0.11 -0.00 0.07 -0.04 1.41 1.55 1i1oA1 GLY 30 H 0.07 0.18 -0.73 -0.55 8.43 7.41 1i1oA1 GLY 30 HA2 0.02 0.02 0.21 -0.51 4.01 3.75 1i1oA1 GLY 30 HA3 -0.01 0.10 0.70 -0.51 4.01 4.29 1i1oA1 TYR 31 H 0.27 0.42 0.02 -0.55 8.29 8.45 1i1oA1 TYR 31 HA 0.01 0.13 0.55 -0.75 4.56 4.50 1i1oA1 TYR 31 HB2 0.01 0.00 -0.23 -0.04 3.06 2.80 1i1oA1 TYR 31 HB3 0.03 0.01 -0.36 -0.04 2.98 2.61 1i1oA1 TYR 31 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.85 1i1oA1 TYR 31 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.68 1i1oA1 GLU 32 H 0.12 1.01 0.35 -0.55 8.60 9.54 1i1oA1 GLU 32 HA 0.09 0.05 0.73 -0.75 4.29 4.41 1i1oA1 GLU 32 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 1i1oA1 GLU 32 HB3 0.08 0.19 0.35 -0.04 1.99 2.57 1i1oA1 GLU 32 HG2 0.12 -0.05 -0.18 -0.04 2.34 2.19 1i1oA1 GLU 32 HG3 0.08 -0.03 0.03 -0.04 2.34 2.38 1i1oA1 VAL 33 H 0.10 0.17 0.17 -0.55 8.24 8.13 1i1oA1 VAL 33 HA 0.13 0.28 0.94 -0.75 4.13 4.73 1i1oA1 VAL 33 HB 0.06 -0.02 -0.01 -0.04 2.12 2.11 1i1oA1 VAL 33 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.67 1i1oA1 VAL 33 HG23 0.07 0.07 -0.35 -0.04 0.95 0.70 1i1oA1 ASP 34 H 0.06 0.57 0.27 -0.55 8.40 8.75 1i1oA1 ASP 34 HA 0.09 0.08 0.83 -0.75 4.63 4.88 1i1oA1 ASP 34 HB2 0.28 0.05 -0.17 -0.04 2.71 2.83 1i1oA1 ASP 34 HB3 0.02 -0.03 0.17 -0.04 2.70 2.81 1i1oA1 SER 35 H 0.07 0.20 0.15 -0.55 8.46 8.34 1i1oA1 SER 35 HA 0.11 0.18 0.94 -0.75 4.49 4.97 1i1oA1 SER 35 HB2 0.12 0.01 0.09 -0.04 3.95 4.13 1i1oA1 SER 35 HB3 0.28 -0.07 -0.19 -0.04 3.93 3.91 1i1oA1 ARG 36 H 0.06 0.86 0.38 -0.55 8.46 9.20 1i1oA1 ARG 36 HA -0.02 0.12 0.97 -0.75 4.34 4.65 1i1oA1 ARG 36 HB2 -0.04 0.02 0.02 -0.04 1.90 1.85 1i1oA1 ARG 36 HB3 -0.05 0.05 -0.14 -0.04 1.80 1.61 1i1oA1 ARG 36 HG2 0.02 0.06 -0.24 -0.04 1.67 1.46 1i1oA1 ARG 36 HG3 0.01 -0.01 -0.43 -0.04 1.67 1.21 1i1oA1 ARG 36 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.05 1i1oA1 ARG 36 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 1i1oA1 ASP 37 H -0.16 0.20 0.18 -0.55 8.40 8.07 1i1oA1 ASP 37 HA -0.87 0.14 0.67 -0.75 4.63 3.81 1i1oA1 ASP 37 HB2 -0.14 0.07 0.15 -0.04 2.71 2.74 1i1oA1 ASP 37 HB3 -0.10 0.02 0.17 -0.04 2.70 2.75 1i1oA1 ALA 38 H -0.22 0.72 0.34 -0.55 8.40 8.70 1i1oA1 ALA 38 HA -0.13 0.12 0.33 -0.75 4.34 3.92 1i1oA1 ALA 38 HB3 -0.01 -0.02 -0.18 -0.04 1.41 1.15 1i1oA1 ALA 39 H -0.06 -0.04 -0.19 -0.55 8.40 7.55 1i1oA1 ALA 39 HA -0.03 0.09 0.38 -0.75 4.34 4.03 1i1oA1 ALA 39 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1i1oA1 SER 40 H -0.07 0.31 -0.45 -0.55 8.46 7.70 1i1oA1 SER 40 HA -0.03 0.16 0.70 -0.75 4.49 4.57 1i1oA1 SER 40 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 1i1oA1 SER 40 HB3 -0.03 -0.13 0.05 -0.04 3.93 3.79 1i1oA1 VAL 41 H -0.06 0.36 -0.18 -0.55 8.24 7.81 1i1oA1 VAL 41 HA -0.03 0.19 0.79 -0.75 4.13 4.32 1i1oA1 VAL 41 HB -0.04 0.06 -0.01 -0.04 2.12 2.09 1i1oA1 VAL 41 HG13 -0.05 0.04 -0.21 -0.04 0.97 0.71 1i1oA1 VAL 41 HG23 -0.10 0.00 -0.23 -0.04 0.95 0.59 1i1oA1 GLU 42 H -0.04 0.28 0.12 -0.55 8.60 8.41 1i1oA1 GLU 42 HA -0.07 0.13 0.79 -0.75 4.29 4.38 1i1oA1 GLU 42 HB2 -0.04 0.05 0.06 -0.04 2.09 2.13 1i1oA1 GLU 42 HB3 -0.05 -0.08 0.08 -0.04 1.99 1.90 1i1oA1 GLU 42 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.26 1i1oA1 GLU 42 HG3 -0.03 0.03 -0.53 -0.04 2.34 1.76 1i1oA1 ALA 43 H -0.09 0.15 0.03 -0.55 8.40 7.95 1i1oA1 ALA 43 HA -0.17 0.07 0.38 -0.75 4.34 3.87 1i1oA1 ALA 43 HB3 -0.13 0.02 0.01 -0.04 1.41 1.27 1i1oA1 GLY 44 H -0.07 0.02 -0.30 -0.55 8.43 7.53 1i1oA1 GLY 44 HA2 -0.08 0.10 0.34 -0.51 4.01 3.86 1i1oA1 GLY 44 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 1i1oA1 GLY 45 H -0.10 0.67 0.43 -0.55 8.43 8.88 1i1oA1 GLY 45 HA2 -0.06 0.06 0.29 -0.51 4.01 3.79 1i1oA1 GLY 45 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 1i1oA1 LEU 46 H -0.20 0.24 -0.08 -0.55 8.37 7.78 1i1oA1 LEU 46 HA 0.02 0.09 0.32 -0.75 4.35 4.02 1i1oA1 LEU 46 HB2 -0.13 0.22 -0.04 -0.04 1.64 1.65 1i1oA1 LEU 46 HB3 -0.39 -0.06 0.07 -0.04 1.64 1.23 1i1oA1 LEU 46 HG 0.11 0.02 -0.19 -0.04 1.64 1.54 1i1oA1 LEU 46 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1i1oA1 LEU 46 HD23 -0.10 -0.04 -0.18 -0.04 0.89 0.53 1i1oA1 PHE 47 H -0.18 0.50 -0.03 -0.55 8.34 8.07 1i1oA1 PHE 47 HA 0.18 0.07 0.32 -0.75 4.62 4.43 1i1oA1 PHE 47 HB2 0.06 0.16 -0.15 -0.04 3.15 3.18 1i1oA1 PHE 47 HB3 0.10 0.02 -0.01 -0.04 3.06 3.13 1i1oA1 PHE 47 HD2 0.02 0.09 -0.48 -0.04 7.28 6.87 1i1oA1 PHE 47 HE2 -0.00 -0.04 -0.16 -0.04 7.38 7.14 1i1oA1 PHE 47 HZ 0.01 -0.07 -0.13 -0.04 7.32 7.09 1i1oA1 GLU 48 H 0.13 0.23 -0.38 -0.55 8.60 8.03 1i1oA1 GLU 48 HA 0.10 -0.07 0.37 -0.75 4.29 3.94 1i1oA1 GLU 48 HB2 0.05 0.22 0.14 -0.04 2.09 2.47 1i1oA1 GLU 48 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.89 1i1oA1 GLU 48 HG2 0.04 -0.04 0.06 -0.04 2.34 2.37 1i1oA1 GLU 48 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1i1oA1 GLY 49 H 0.02 0.10 0.22 -0.55 8.43 8.23 1i1oA1 GLY 49 HA2 -0.10 -0.04 0.31 -0.51 4.01 3.67 1i1oA1 GLY 49 HA3 -0.24 0.08 0.52 -0.51 4.01 3.86 1i1oA1 PHE 50 H 0.12 0.42 0.03 -0.55 8.34 8.36 1i1oA1 PHE 50 HA 0.05 0.10 0.86 -0.75 4.62 4.87 1i1oA1 PHE 50 HB2 0.07 0.18 -0.00 -0.04 3.15 3.35 1i1oA1 PHE 50 HB3 0.03 -0.02 -0.19 -0.04 3.06 2.84 1i1oA1 PHE 50 HD2 0.09 0.06 -0.47 -0.04 7.28 6.91 1i1oA1 PHE 50 HE2 0.06 0.04 -0.17 -0.04 7.38 7.27 1i1oA1 PHE 50 HZ 0.05 -0.07 -0.11 -0.04 7.32 7.15 1i1oA1 ASP 51 H 0.18 0.36 0.37 -0.55 8.40 8.77 1i1oA1 ASP 51 HA 0.08 0.04 0.43 -0.75 4.63 4.43 1i1oA1 ASP 51 HB2 0.16 0.06 0.13 -0.04 2.71 3.02 1i1oA1 ASP 51 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 1i1oA1 LEU 52 H 0.17 0.37 0.21 -0.55 8.37 8.58 1i1oA1 LEU 52 HA -0.01 0.32 0.74 -0.75 4.35 4.65 1i1oA1 LEU 52 HB2 0.02 0.10 -0.08 -0.04 1.64 1.64 1i1oA1 LEU 52 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 1i1oA1 LEU 52 HG -0.09 -0.05 -0.47 -0.04 1.64 0.99 1i1oA1 LEU 52 HD13 -0.10 0.03 -0.18 -0.04 0.93 0.65 1i1oA1 LEU 52 HD23 -0.27 -0.03 -0.20 -0.04 0.89 0.36 1i1oA1 VAL 53 H -0.11 0.67 0.36 -0.55 8.24 8.62 1i1oA1 VAL 53 HA -0.17 0.25 1.01 -0.75 4.13 4.46 1i1oA1 VAL 53 HB -0.48 -0.02 0.03 -0.04 2.12 1.61 1i1oA1 VAL 53 HG13 -0.64 -0.04 -0.23 -0.04 0.97 0.02 1i1oA1 VAL 53 HG23 -0.38 0.01 -0.22 -0.04 0.95 0.31 1i1oA1 LEU 54 H -0.03 0.71 0.35 -0.55 8.37 8.85 1i1oA1 LEU 54 HA 0.19 0.30 0.91 -0.75 4.35 5.00 1i1oA1 LEU 54 HB2 0.19 -0.06 0.18 -0.04 1.64 1.90 1i1oA1 LEU 54 HB3 0.41 -0.06 -0.02 -0.04 1.64 1.93 1i1oA1 LEU 54 HG -0.02 0.07 -0.19 -0.04 1.64 1.46 1i1oA1 LEU 54 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1i1oA1 LEU 54 HD23 0.00 0.03 -0.21 -0.04 0.89 0.67 1i1oA1 LEU 55 H 0.19 0.59 0.37 -0.55 8.37 8.97 1i1oA1 LEU 55 HA 0.19 0.24 0.95 -0.75 4.35 4.97 1i1oA1 LEU 55 HB2 0.13 -0.02 0.16 -0.04 1.64 1.87 1i1oA1 LEU 55 HB3 0.39 -0.06 -0.01 -0.04 1.64 1.92 1i1oA1 LEU 55 HG 0.03 0.04 -0.26 -0.04 1.64 1.40 1i1oA1 LEU 55 HD13 0.28 -0.00 -0.10 -0.04 0.93 1.06 1i1oA1 LEU 55 HD23 0.26 0.01 -0.06 -0.04 0.89 1.07 1i1oA1 GLY 56 H -0.10 0.70 0.43 -0.55 8.43 8.91 1i1oA1 GLY 56 HA2 -1.06 0.50 1.18 -0.51 4.01 4.12 1i1oA1 GLY 56 HA3 -1.94 -0.09 0.23 -0.51 4.01 1.70 1i1oA1 CYS 57 H -0.52 0.58 0.51 -0.55 8.50 8.52 1i1oA1 CYS 57 HA -0.25 0.09 0.96 -0.75 4.58 4.62 1i1oA1 CYS 57 HB2 -1.23 0.09 -0.28 -0.04 2.97 1.51 1i1oA1 CYS 57 HB3 -0.53 0.01 0.01 -0.04 2.97 2.42 1i1oA1 SER 58 H -0.00 0.16 0.35 -0.55 8.46 8.42 1i1oA1 SER 58 HA -0.22 0.32 0.98 -0.75 4.49 4.82 1i1oA1 SER 58 HB2 -0.33 0.12 0.19 -0.04 3.95 3.90 1i1oA1 SER 58 HB3 -0.03 -0.11 0.26 -0.04 3.93 4.01 1i1oA1 THR 59 H -0.56 0.28 0.35 -0.55 8.28 7.80 1i1oA1 THR 59 HA -0.23 0.24 0.96 -0.75 4.39 4.60 1i1oA1 THR 59 HB -0.39 -0.01 0.24 -0.04 4.32 4.12 1i1oA1 THR 59 HG23 -0.19 0.06 0.02 -0.04 1.22 1.07 1i1oA1 TRP 60 H -0.01 0.83 0.31 -0.55 7.97 8.55 1i1oA1 TRP 60 HA -0.10 0.17 0.78 -0.75 4.62 4.72 1i1oA1 TRP 60 HB2 -0.05 0.09 -0.11 -0.04 3.23 3.11 1i1oA1 TRP 60 HB3 -0.04 -0.10 0.12 -0.04 3.23 3.17 1i1oA1 TRP 60 HD1 -0.07 0.10 -0.48 -0.04 7.22 6.73 1i1oA1 TRP 60 HE1 -0.05 -0.17 -0.12 -0.04 10.20 9.83 1i1oA1 TRP 60 HE3 -0.03 0.06 0.03 -0.04 7.59 7.60 1i1oA1 TRP 60 HZ2 -0.02 -0.28 0.06 -0.04 7.44 7.16 1i1oA1 TRP 60 HZ3 -0.01 0.07 0.01 -0.04 7.13 7.16 1i1oA1 TRP 60 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.15 1i1oA1 GLY 61 H 0.29 0.06 0.08 -0.55 8.43 8.31 1i1oA1 GLY 61 HA2 0.10 -0.08 0.40 -0.51 4.01 3.92 1i1oA1 GLY 61 HA3 0.07 0.45 0.82 -0.51 4.01 4.84 1i1oA1 ASP 62 H 0.07 0.08 0.18 -0.55 8.40 8.18 1i1oA1 ASP 62 HA 0.08 0.16 0.67 -0.75 4.63 4.78 1i1oA1 ASP 62 HB2 0.05 -0.04 0.13 -0.04 2.71 2.80 1i1oA1 ASP 62 HB3 0.05 0.08 0.00 -0.04 2.70 2.79 1i1oA1 ASP 63 H 0.05 -0.02 0.09 -0.55 8.40 7.97 1i1oA1 ASP 63 HA 0.05 0.24 0.83 -0.75 4.63 5.00 1i1oA1 ASP 63 HB2 0.03 0.00 -0.04 -0.04 2.71 2.67 1i1oA1 ASP 63 HB3 0.04 0.05 0.15 -0.04 2.70 2.90 1i1oA1 SER 64 H 0.05 0.20 0.03 -0.55 8.46 8.20 1i1oA1 SER 64 HA 0.05 0.14 0.43 -0.75 4.49 4.35 1i1oA1 SER 64 HB2 0.01 0.06 0.10 -0.04 3.95 4.07 1i1oA1 SER 64 HB3 0.03 0.12 -0.16 -0.04 3.93 3.88 1i1oA1 ILE 65 H -0.02 0.18 0.12 -0.55 8.25 7.97 1i1oA1 ILE 65 HA -0.01 0.21 0.68 -0.75 4.18 4.30 1i1oA1 ILE 65 HB -0.11 0.03 0.10 -0.04 1.89 1.87 1i1oA1 ILE 65 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 1i1oA1 ILE 65 HG13 -0.02 -0.03 -0.00 -0.04 1.21 1.12 1i1oA1 ILE 65 HG23 -0.12 -0.01 -0.29 -0.04 0.93 0.47 1i1oA1 ILE 65 HD13 -0.54 0.01 -0.02 -0.04 0.88 0.29 1i1oA1 GLU 66 H 0.00 0.53 0.18 -0.55 8.60 8.76 1i1oA1 GLU 66 HA -0.03 0.25 0.88 -0.75 4.29 4.64 1i1oA1 GLU 66 HB2 0.13 -0.14 -0.31 -0.04 2.09 1.73 1i1oA1 GLU 66 HB3 0.04 0.07 -0.00 -0.04 1.99 2.06 1i1oA1 GLU 66 HG2 0.03 0.09 -0.14 -0.04 2.34 2.28 1i1oA1 GLU 66 HG3 0.06 -0.04 -0.20 -0.04 2.34 2.12 1i1oA1 LEU 67 H -0.04 0.19 0.10 -0.55 8.37 8.08 1i1oA1 LEU 67 HA -0.04 0.12 0.56 -0.75 4.35 4.24 1i1oA1 LEU 67 HB2 -0.10 0.03 0.07 -0.04 1.64 1.60 1i1oA1 LEU 67 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.62 1i1oA1 LEU 67 HG -0.26 -0.03 -0.00 -0.04 1.64 1.32 1i1oA1 LEU 67 HD13 -0.34 0.01 -0.15 -0.04 0.93 0.41 1i1oA1 LEU 67 HD23 -0.43 0.02 -0.09 -0.04 0.89 0.35 1i1oA1 GLN 68 H 0.08 0.21 0.22 -0.55 8.47 8.44 1i1oA1 GLN 68 HA 0.08 0.07 0.48 -0.75 4.36 4.23 1i1oA1 GLN 68 HB2 0.35 0.10 0.17 -0.04 2.15 2.73 1i1oA1 GLN 68 HB3 0.14 -0.04 0.16 -0.04 2.02 2.24 1i1oA1 GLN 68 HG2 -0.02 0.08 0.03 -0.04 2.40 2.45 1i1oA1 GLN 68 HG3 0.25 -0.11 -0.17 -0.04 2.39 2.31 1i1oA1 GLN 68 HE21 0.01 0.11 -0.02 -0.04 6.97 7.03 1i1oA1 GLN 68 HE22 -0.03 0.08 -0.19 -0.04 7.69 7.51 1i1oA1 ASP 69 H -0.13 0.15 0.16 -0.55 8.40 8.04 1i1oA1 ASP 69 HA -0.01 0.15 0.40 -0.75 4.63 4.42 1i1oA1 ASP 69 HB2 -0.12 -0.07 0.13 -0.04 2.71 2.61 1i1oA1 ASP 69 HB3 -0.05 0.12 -0.04 -0.04 2.70 2.68 1i1oA1 ASP 70 H 0.02 -0.01 -0.13 -0.55 8.40 7.73 1i1oA1 ASP 70 HA 0.00 0.22 0.43 -0.75 4.63 4.54 1i1oA1 ASP 70 HB2 0.06 -0.16 0.07 -0.04 2.71 2.64 1i1oA1 ASP 70 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1i1oA1 PHE 71 H 0.19 0.14 -0.38 -0.55 8.34 7.74 1i1oA1 PHE 71 HA 0.01 0.15 0.50 -0.75 4.62 4.53 1i1oA1 PHE 71 HB2 0.01 -0.19 0.08 -0.04 3.15 3.01 1i1oA1 PHE 71 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 1i1oA1 PHE 71 HD2 0.03 -0.08 -0.14 -0.04 7.28 7.05 1i1oA1 PHE 71 HE2 0.06 0.08 -0.12 -0.04 7.38 7.36 1i1oA1 PHE 71 HZ 0.05 0.06 -0.11 -0.04 7.32 7.27 1i1oA1 ILE 72 H 0.14 0.31 -0.14 -0.55 8.25 8.01 1i1oA1 ILE 72 HA 0.19 -0.05 0.35 -0.75 4.18 3.93 1i1oA1 ILE 72 HB 0.05 0.25 0.09 -0.04 1.89 2.24 1i1oA1 ILE 72 HG12 0.05 -0.09 -0.02 -0.04 1.49 1.38 1i1oA1 ILE 72 HG13 0.07 0.11 -0.18 -0.04 1.21 1.17 1i1oA1 ILE 72 HG23 0.07 0.00 -0.11 -0.04 0.93 0.86 1i1oA1 ILE 72 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1i1oA1 PRO 73 HA 0.01 0.06 0.38 -0.51 4.44 4.37 1i1oA1 PRO 73 HB2 -0.05 0.09 -0.04 -0.04 2.28 2.24 1i1oA1 PRO 73 HB3 -0.03 0.03 0.03 -0.04 2.02 2.02 1i1oA1 PRO 73 HG2 -0.02 0.11 0.01 -0.04 2.03 2.10 1i1oA1 PRO 73 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1i1oA1 PRO 73 HD2 0.00 0.22 -0.55 -0.04 3.68 3.31 1i1oA1 PRO 73 HD3 0.03 0.18 0.00 -0.04 3.65 3.82 1i1oA1 LEU 74 H -0.10 0.31 -0.24 -0.55 8.37 7.80 1i1oA1 LEU 74 HA -0.14 0.03 0.43 -0.75 4.35 3.92 1i1oA1 LEU 74 HB2 -0.27 0.04 0.00 -0.04 1.64 1.38 1i1oA1 LEU 74 HB3 -0.58 0.07 0.09 -0.04 1.64 1.19 1i1oA1 LEU 74 HG -0.25 -0.01 -0.31 -0.04 1.64 1.03 1i1oA1 LEU 74 HD13 -0.21 0.00 -0.09 -0.04 0.93 0.59 1i1oA1 LEU 74 HD23 -0.42 -0.01 -0.12 -0.04 0.89 0.30 1i1oA1 PHE 75 H 0.10 0.50 -0.09 -0.55 8.34 8.29 1i1oA1 PHE 75 HA 0.06 0.02 0.34 -0.75 4.62 4.29 1i1oA1 PHE 75 HB2 0.28 -0.08 -0.04 -0.04 3.15 3.27 1i1oA1 PHE 75 HB3 0.10 0.08 0.06 -0.04 3.06 3.25 1i1oA1 PHE 75 HD2 0.10 0.01 -0.10 -0.04 7.28 7.25 1i1oA1 PHE 75 HE2 0.03 0.06 -0.16 -0.04 7.38 7.28 1i1oA1 PHE 75 HZ 0.02 0.03 -0.06 -0.04 7.32 7.27 1i1oA1 ASP 76 H 0.12 0.65 -0.18 -0.55 8.40 8.44 1i1oA1 ASP 76 HA -0.11 -0.00 0.35 -0.75 4.63 4.12 1i1oA1 ASP 76 HB2 0.02 0.10 0.12 -0.04 2.71 2.91 1i1oA1 ASP 76 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.57 1i1oA1 SER 77 H -0.09 0.38 -0.42 -0.55 8.46 7.78 1i1oA1 SER 77 HA -0.09 0.15 0.83 -0.75 4.49 4.61 1i1oA1 SER 77 HB2 -0.10 0.00 0.09 -0.04 3.95 3.91 1i1oA1 SER 77 HB3 -0.08 -0.06 0.15 -0.04 3.93 3.90 1i1oA1 LEU 78 H -0.18 0.45 -0.27 -0.55 8.37 7.82 1i1oA1 LEU 78 HA -0.13 0.03 0.39 -0.75 4.35 3.88 1i1oA1 LEU 78 HB2 -0.21 0.38 0.20 -0.04 1.64 1.97 1i1oA1 LEU 78 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 1i1oA1 LEU 78 HG 0.07 -0.05 0.00 -0.04 1.64 1.63 1i1oA1 LEU 78 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1i1oA1 LEU 78 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1i1oA1 GLU 79 H -0.11 0.12 -0.52 -0.55 8.60 7.54 1i1oA1 GLU 79 HA -0.05 0.09 0.36 -0.75 4.29 3.93 1i1oA1 GLU 79 HB2 -0.04 0.03 0.09 -0.04 2.09 2.12 1i1oA1 GLU 79 HB3 -0.06 0.00 0.06 -0.04 1.99 1.94 1i1oA1 GLU 79 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.19 1i1oA1 GLU 79 HG3 -0.06 0.04 -0.24 -0.04 2.34 2.04 1i1oA1 GLU 80 H -0.10 0.57 -0.27 -0.55 8.60 8.25 1i1oA1 GLU 80 HA -0.07 0.17 0.69 -0.75 4.29 4.33 1i1oA1 GLU 80 HB2 -0.10 0.20 0.02 -0.04 2.09 2.17 1i1oA1 GLU 80 HB3 -0.08 -0.10 0.07 -0.04 1.99 1.84 1i1oA1 GLU 80 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 1i1oA1 GLU 80 HG3 -0.06 -0.06 -0.07 -0.04 2.34 2.10 1i1oA1 THR 81 H -0.18 0.35 -0.27 -0.55 8.28 7.62 1i1oA1 THR 81 HA -0.31 0.11 0.72 -0.75 4.39 4.16 1i1oA1 THR 81 HB -1.72 -0.07 0.03 -0.04 4.32 2.51 1i1oA1 THR 81 HG23 -0.39 0.05 0.02 -0.04 1.22 0.86 1i1oA1 GLY 82 H -0.07 0.11 -0.10 -0.55 8.43 7.82 1i1oA1 GLY 82 HA2 0.03 0.06 0.28 -0.51 4.01 3.86 1i1oA1 GLY 82 HA3 0.05 0.14 0.69 -0.51 4.01 4.38 1i1oA1 ALA 83 H 0.07 0.05 0.08 -0.55 8.40 8.06 1i1oA1 ALA 83 HA 0.29 0.20 0.66 -0.75 4.34 4.73 1i1oA1 ALA 83 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 1i1oA1 GLN 84 H 0.06 -0.03 -0.05 -0.55 8.47 7.90 1i1oA1 GLN 84 HA 0.04 0.20 0.20 -0.75 4.36 4.05 1i1oA1 GLN 84 HB2 0.03 -0.11 0.10 -0.04 2.15 2.14 1i1oA1 GLN 84 HB3 0.03 0.04 -0.12 -0.04 2.02 1.92 1i1oA1 GLN 84 HG2 0.02 0.00 0.10 -0.04 2.40 2.48 1i1oA1 GLN 84 HG3 0.02 -0.07 0.12 -0.04 2.39 2.42 1i1oA1 GLN 84 HE21 0.00 -0.04 0.02 -0.04 6.97 6.92 1i1oA1 GLN 84 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 1i1oA1 GLY 85 H 0.03 0.90 0.33 -0.55 8.43 9.15 1i1oA1 GLY 85 HA2 0.02 0.02 0.35 -0.51 4.01 3.90 1i1oA1 GLY 85 HA3 0.03 0.01 0.54 -0.51 4.01 4.07 1i1oA1 ARG 86 H 0.06 0.39 -0.44 -0.55 8.46 7.91 1i1oA1 ARG 86 HA 0.04 0.13 0.56 -0.75 4.34 4.32 1i1oA1 ARG 86 HB2 0.11 0.13 -0.04 -0.04 1.90 2.05 1i1oA1 ARG 86 HB3 0.06 -0.09 0.03 -0.04 1.80 1.76 1i1oA1 ARG 86 HG2 -0.06 -0.13 -0.11 -0.04 1.67 1.33 1i1oA1 ARG 86 HG3 -0.03 0.04 -0.06 -0.04 1.67 1.58 1i1oA1 ARG 86 HD2 0.11 0.09 -0.02 -0.04 3.22 3.36 1i1oA1 ARG 86 HD3 0.08 0.02 0.06 -0.04 3.22 3.33 1i1oA1 LYS 87 H 0.01 0.28 0.23 -0.55 8.42 8.38 1i1oA1 LYS 87 HA -0.01 0.33 0.98 -0.75 4.32 4.87 1i1oA1 LYS 87 HB2 -0.00 0.16 0.37 -0.04 1.87 2.36 1i1oA1 LYS 87 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.79 1i1oA1 LYS 87 HG2 -0.01 0.01 0.07 -0.04 1.46 1.50 1i1oA1 LYS 87 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 1i1oA1 LYS 87 HD2 0.02 0.07 0.14 -0.04 1.69 1.87 1i1oA1 LYS 87 HD3 0.00 -0.04 0.08 -0.04 1.68 1.69 1i1oA1 LYS 87 HE2 0.01 -0.04 0.06 -0.04 2.99 2.97 1i1oA1 LYS 87 HE3 -0.01 0.09 0.07 -0.04 2.99 3.10 1i1oA1 VAL 88 H -0.02 0.62 0.38 -0.55 8.24 8.67 1i1oA1 VAL 88 HA -0.06 0.43 0.97 -0.75 4.13 4.71 1i1oA1 VAL 88 HB -0.03 -0.06 0.02 -0.04 2.12 2.01 1i1oA1 VAL 88 HG13 -0.13 0.01 -0.35 -0.04 0.97 0.46 1i1oA1 VAL 88 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.67 1i1oA1 ALA 89 H 0.05 0.53 0.39 -0.55 8.40 8.82 1i1oA1 ALA 89 HA 0.15 0.05 0.51 -0.75 4.34 4.29 1i1oA1 ALA 89 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 1i1oA1 CYS 90 H 0.37 0.24 0.20 -0.55 8.50 8.76 1i1oA1 CYS 90 HA 0.17 0.34 1.15 -0.75 4.58 5.49 1i1oA1 CYS 90 HB2 0.10 -0.04 0.12 -0.04 2.97 3.11 1i1oA1 CYS 90 HB3 -0.02 -0.03 0.13 -0.04 2.97 3.01 1i1oA1 PHE 91 H -0.28 0.57 0.50 -0.55 8.34 8.57 1i1oA1 PHE 91 HA -0.35 0.30 0.80 -0.75 4.62 4.61 1i1oA1 PHE 91 HB2 -0.50 -0.05 0.13 -0.04 3.15 2.69 1i1oA1 PHE 91 HB3 -0.84 0.12 -0.12 -0.04 3.06 2.18 1i1oA1 PHE 91 HD2 -0.06 -0.01 -0.31 -0.04 7.28 6.87 1i1oA1 PHE 91 HE2 0.01 0.02 -0.30 -0.04 7.38 7.07 1i1oA1 PHE 91 HZ 0.07 -0.00 -0.18 -0.04 7.32 7.16 1i1oA1 GLY 92 H -0.11 0.45 0.29 -0.55 8.43 8.52 1i1oA1 GLY 92 HA2 -0.23 -0.12 0.46 -0.51 4.01 3.61 1i1oA1 GLY 92 HA3 -0.27 0.23 0.57 -0.51 4.01 4.03 1i1oA1 CYS 93 H -0.14 0.05 0.19 -0.55 8.50 8.06 1i1oA1 CYS 93 HA -0.11 0.33 1.01 -0.75 4.58 5.06 1i1oA1 CYS 93 HB2 -0.05 -0.24 0.15 -0.04 2.97 2.79 1i1oA1 CYS 93 HB3 -0.04 0.20 0.19 -0.04 2.97 3.28 1i1oA1 GLY 94 H -0.06 0.72 0.41 -0.55 8.43 8.95 1i1oA1 GLY 94 HA2 -0.23 0.08 0.57 -0.51 4.01 3.92 1i1oA1 GLY 94 HA3 -0.22 -0.06 0.41 -0.51 4.01 3.64 1i1oA1 ASP 95 H 0.17 0.24 0.15 -0.55 8.40 8.41 1i1oA1 ASP 95 HA 0.13 0.02 0.81 -0.75 4.63 4.84 1i1oA1 ASP 95 HB2 0.06 0.09 -0.01 -0.04 2.71 2.81 1i1oA1 ASP 95 HB3 0.23 0.05 0.16 -0.04 2.70 3.10 1i1oA1 SER 96 H -0.21 0.18 0.12 -0.55 8.46 8.01 1i1oA1 SER 96 HA -0.30 0.13 0.38 -0.75 4.49 3.94 1i1oA1 SER 96 HB2 -0.60 0.12 0.12 -0.04 3.95 3.55 1i1oA1 SER 96 HB3 -1.17 -0.05 0.08 -0.04 3.93 2.74 1i1oA1 SER 97 H -0.04 -0.08 -0.64 -0.55 8.46 7.15 1i1oA1 SER 97 HA -0.12 0.17 0.53 -0.75 4.49 4.32 1i1oA1 SER 97 HB2 -0.15 0.06 0.11 -0.04 3.95 3.93 1i1oA1 SER 97 HB3 -0.11 -0.03 0.04 -0.04 3.93 3.79 1i1oA1 HIS 98 H 0.11 0.37 -0.17 -0.55 8.41 8.17 1i1oA1 HIS 98 HA -0.03 0.17 0.66 -0.75 4.63 4.68 1i1oA1 HIS 98 HB2 0.02 -0.02 -0.07 -0.04 3.26 3.15 1i1oA1 HIS 98 HB3 -0.01 -0.06 0.01 -0.04 3.20 3.09 1i1oA1 HIS 98 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 1i1oA1 HIS 98 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.63 1i1oA1 GLU 99 H 0.01 0.13 0.09 -0.55 8.60 8.28 1i1oA1 GLU 99 HA -0.12 0.16 0.26 -0.75 4.29 3.84 1i1oA1 GLU 99 HB2 -0.17 0.04 0.08 -0.04 2.09 2.00 1i1oA1 GLU 99 HB3 -0.38 -0.06 0.02 -0.04 1.99 1.53 1i1oA1 GLU 99 HG2 -0.76 -0.02 -0.27 -0.04 2.34 1.25 1i1oA1 GLU 99 HG3 -0.25 0.04 0.04 -0.04 2.34 2.12 1i1oA1 TYR 100 H 0.02 0.07 -0.17 -0.55 8.29 7.66 1i1oA1 TYR 100 HA 0.04 0.26 0.79 -0.75 4.56 4.89 1i1oA1 TYR 100 HB2 -0.02 -0.06 0.11 -0.04 3.06 3.05 1i1oA1 TYR 100 HB3 -0.03 -0.02 -0.01 -0.04 2.98 2.88 1i1oA1 TYR 100 HD2 0.01 0.00 -0.04 -0.04 7.15 7.07 1i1oA1 TYR 100 HE2 0.01 0.04 -0.05 -0.04 6.85 6.80 1i1oA1 PHE 101 H 0.20 0.41 -0.21 -0.55 8.34 8.19 1i1oA1 PHE 101 HA -0.02 -0.06 0.28 -0.75 4.62 4.07 1i1oA1 PHE 101 HB2 -0.02 0.20 0.00 -0.04 3.15 3.30 1i1oA1 PHE 101 HB3 -0.01 0.07 0.05 -0.04 3.06 3.13 1i1oA1 PHE 101 HD2 -0.03 0.03 -0.26 -0.04 7.28 6.99 1i1oA1 PHE 101 HE2 -0.05 0.01 -0.40 -0.04 7.38 6.90 1i1oA1 PHE 101 HZ -0.05 -0.06 -0.60 -0.04 7.32 6.58 1i1oA1 CYS 102 H -0.28 0.09 0.18 -0.55 8.50 7.95 1i1oA1 CYS 102 HA -0.36 -0.02 0.29 -0.75 4.58 3.74 1i1oA1 CYS 102 HB2 -0.64 0.22 -0.21 -0.04 2.97 2.30 1i1oA1 CYS 102 HB3 -0.38 -0.05 0.11 -0.04 2.97 2.61 1i1oA1 GLY 103 H -0.12 0.38 -0.20 -0.55 8.43 7.94 1i1oA1 GLY 103 HA2 -0.07 0.11 0.14 -0.51 4.01 3.68 1i1oA1 GLY 103 HA3 -0.07 0.09 0.17 -0.51 4.01 3.69 1i1oA1 ALA 104 H -0.21 0.02 -0.47 -0.55 8.40 7.20 1i1oA1 ALA 104 HA -0.20 0.08 0.35 -0.75 4.34 3.81 1i1oA1 ALA 104 HB3 -0.24 0.02 -0.11 -0.04 1.41 1.04 1i1oA1 VAL 105 H -0.21 0.30 -0.20 -0.55 8.24 7.59 1i1oA1 VAL 105 HA -0.14 0.02 0.36 -0.75 4.13 3.61 1i1oA1 VAL 105 HB -0.15 0.15 0.01 -0.04 2.12 2.10 1i1oA1 VAL 105 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.70 1i1oA1 VAL 105 HG23 -0.24 0.02 -0.12 -0.04 0.95 0.57 1i1oA1 ASP 106 H -0.09 0.25 -0.23 -0.55 8.40 7.77 1i1oA1 ASP 106 HA -0.02 0.06 0.41 -0.75 4.63 4.33 1i1oA1 ASP 106 HB2 -0.07 0.09 0.02 -0.04 2.71 2.71 1i1oA1 ASP 106 HB3 -0.03 0.02 -0.09 -0.04 2.70 2.56 1i1oA1 ALA 107 H -0.09 0.36 -0.26 -0.55 8.40 7.87 1i1oA1 ALA 107 HA 0.02 0.06 0.46 -0.75 4.34 4.12 1i1oA1 ALA 107 HB3 -0.16 0.02 0.07 -0.04 1.41 1.29 1i1oA1 ILE 108 H -0.03 0.55 -0.09 -0.55 8.25 8.13 1i1oA1 ILE 108 HA 0.34 0.03 0.39 -0.75 4.18 4.19 1i1oA1 ILE 108 HB 0.01 0.07 0.09 -0.04 1.89 2.01 1i1oA1 ILE 108 HG12 0.13 -0.04 -0.05 -0.04 1.49 1.49 1i1oA1 ILE 108 HG13 -0.13 0.33 0.05 -0.04 1.21 1.42 1i1oA1 ILE 108 HG23 0.23 -0.00 -0.09 -0.04 0.93 1.02 1i1oA1 ILE 108 HD13 -0.43 -0.04 -0.14 -0.04 0.88 0.24 1i1oA1 GLU 109 H 0.04 0.56 -0.08 -0.55 8.60 8.57 1i1oA1 GLU 109 HA 0.07 -0.00 0.31 -0.75 4.29 3.91 1i1oA1 GLU 109 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 1i1oA1 GLU 109 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 1i1oA1 GLU 109 HG2 0.07 -0.00 0.01 -0.04 2.34 2.38 1i1oA1 GLU 109 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 1i1oA1 GLU 110 H 0.05 0.72 -0.17 -0.55 8.60 8.66 1i1oA1 GLU 110 HA 0.04 0.01 0.38 -0.75 4.29 3.96 1i1oA1 GLU 110 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1i1oA1 GLU 110 HB3 0.07 0.05 0.10 -0.04 1.99 2.16 1i1oA1 GLU 110 HG2 0.04 0.00 -0.05 -0.04 2.34 2.29 1i1oA1 GLU 110 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 1i1oA1 LYS 111 H 0.14 0.55 -0.22 -0.55 8.42 8.34 1i1oA1 LYS 111 HA 0.04 -0.00 0.32 -0.75 4.32 3.92 1i1oA1 LYS 111 HB2 0.17 0.03 0.12 -0.04 1.87 2.15 1i1oA1 LYS 111 HB3 0.10 0.01 0.14 -0.04 1.79 2.00 1i1oA1 LYS 111 HG2 -0.10 -0.03 -0.06 -0.04 1.46 1.23 1i1oA1 LYS 111 HG3 -0.11 -0.02 0.02 -0.04 1.46 1.31 1i1oA1 LYS 111 HD2 -1.01 -0.05 -0.02 -0.04 1.69 0.58 1i1oA1 LYS 111 HD3 -0.63 -0.02 0.02 -0.04 1.68 1.01 1i1oA1 LYS 111 HE2 -0.42 0.06 0.09 -0.04 2.99 2.68 1i1oA1 LYS 111 HE3 -0.23 -0.07 -0.04 -0.04 2.99 2.61 1i1oA1 LEU 112 H 0.10 0.67 -0.00 -0.55 8.37 8.58 1i1oA1 LEU 112 HA 0.07 -0.02 0.37 -0.75 4.35 4.02 1i1oA1 LEU 112 HB2 0.08 0.07 0.05 -0.04 1.64 1.79 1i1oA1 LEU 112 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.57 1i1oA1 LEU 112 HG 0.14 0.05 -0.01 -0.04 1.64 1.78 1i1oA1 LEU 112 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.79 1i1oA1 LEU 112 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.94 1i1oA1 LYS 113 H 0.05 0.57 -0.11 -0.55 8.42 8.37 1i1oA1 LYS 113 HA 0.03 0.10 0.47 -0.75 4.32 4.18 1i1oA1 LYS 113 HB2 0.03 0.08 0.05 -0.04 1.87 1.98 1i1oA1 LYS 113 HB3 0.03 -0.02 0.03 -0.04 1.79 1.78 1i1oA1 LYS 113 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1i1oA1 LYS 113 HG3 0.04 0.21 0.07 -0.04 1.46 1.74 1i1oA1 LYS 113 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1i1oA1 LYS 113 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1i1oA1 LYS 113 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1i1oA1 LYS 113 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 1i1oA1 ASN 114 H 0.03 0.44 -0.17 -0.55 8.53 8.29 1i1oA1 ASN 114 HA 0.01 0.04 0.57 -0.75 4.76 4.63 1i1oA1 ASN 114 HB2 0.01 0.23 0.12 -0.04 2.88 3.20 1i1oA1 ASN 114 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.67 1i1oA1 ASN 114 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 1i1oA1 ASN 114 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 1i1oA1 LEU 115 H 0.02 0.32 -0.30 -0.55 8.37 7.87 1i1oA1 LEU 115 HA 0.01 0.08 0.62 -0.75 4.35 4.31 1i1oA1 LEU 115 HB2 0.04 0.10 0.07 -0.04 1.64 1.80 1i1oA1 LEU 115 HB3 0.03 -0.12 0.04 -0.04 1.64 1.55 1i1oA1 LEU 115 HG -0.01 0.24 -0.07 -0.04 1.64 1.77 1i1oA1 LEU 115 HD13 -0.02 -0.04 -0.25 -0.04 0.93 0.59 1i1oA1 LEU 115 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1i1oA1 GLY 116 H 0.03 0.26 -0.49 -0.55 8.43 7.68 1i1oA1 GLY 116 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 1i1oA1 GLY 116 HA3 0.02 0.02 0.58 -0.51 4.01 4.12 1i1oA1 ALA 117 H 0.04 0.41 0.03 -0.55 8.40 8.34 1i1oA1 ALA 117 HA 0.05 0.26 0.65 -0.75 4.34 4.55 1i1oA1 ALA 117 HB3 0.06 -0.06 -0.10 -0.04 1.41 1.26 1i1oA1 GLU 118 H 0.02 1.06 0.29 -0.55 8.60 9.43 1i1oA1 GLU 118 HA 0.02 0.11 0.87 -0.75 4.29 4.53 1i1oA1 GLU 118 HB2 0.01 0.01 -0.12 -0.04 2.09 1.95 1i1oA1 GLU 118 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1i1oA1 GLU 118 HG2 -0.00 -0.02 -0.23 -0.04 2.34 2.05 1i1oA1 GLU 118 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.24 1i1oA1 ILE 119 H 0.02 0.20 0.05 -0.55 8.25 7.98 1i1oA1 ILE 119 HA 0.02 0.21 0.74 -0.75 4.18 4.39 1i1oA1 ILE 119 HB 0.03 0.01 0.12 -0.04 1.89 2.01 1i1oA1 ILE 119 HG12 0.05 -0.04 -0.14 -0.04 1.49 1.31 1i1oA1 ILE 119 HG13 0.04 0.00 -0.25 -0.04 1.21 0.96 1i1oA1 ILE 119 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 1i1oA1 ILE 119 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.84 1i1oA1 VAL 120 H -0.02 0.54 0.38 -0.55 8.24 8.59 1i1oA1 VAL 120 HA -0.04 0.10 0.42 -0.75 4.13 3.86 1i1oA1 VAL 120 HB -0.07 0.11 0.19 -0.04 2.12 2.31 1i1oA1 VAL 120 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.63 1i1oA1 VAL 120 HG23 -0.04 0.05 0.02 -0.04 0.95 0.94 1i1oA1 GLN 121 H -0.02 0.17 0.02 -0.55 8.47 8.09 1i1oA1 GLN 121 HA -0.02 0.15 0.70 -0.75 4.36 4.44 1i1oA1 GLN 121 HB2 -0.28 -0.10 -0.11 -0.04 2.15 1.63 1i1oA1 GLN 121 HB3 -0.07 0.07 -0.09 -0.04 2.02 1.90 1i1oA1 GLN 121 HG2 -0.20 0.17 -0.43 -0.04 2.40 1.89 1i1oA1 GLN 121 HG3 -0.46 -0.07 -0.24 -0.04 2.39 1.57 1i1oA1 GLN 121 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1i1oA1 GLN 121 HE22 -0.18 -0.03 -0.07 -0.04 7.69 7.37 1i1oA1 ASP 122 H 0.09 0.13 0.11 -0.55 8.40 8.18 1i1oA1 ASP 122 HA 0.12 0.00 0.37 -0.75 4.63 4.36 1i1oA1 ASP 122 HB2 0.14 0.00 0.09 -0.04 2.71 2.91 1i1oA1 ASP 122 HB3 0.11 0.03 0.01 -0.04 2.70 2.81 1i1oA1 GLY 123 H 0.13 0.03 0.15 -0.55 8.43 8.19 1i1oA1 GLY 123 HA2 0.30 0.24 0.44 -0.51 4.01 4.48 1i1oA1 GLY 123 HA3 0.07 -0.09 0.25 -0.51 4.01 3.73 1i1oA1 LEU 124 H -0.42 0.49 0.40 -0.55 8.37 8.30 1i1oA1 LEU 124 HA -0.39 0.11 0.70 -0.75 4.35 4.02 1i1oA1 LEU 124 HB2 -2.64 0.12 0.12 -0.04 1.64 -0.80 1i1oA1 LEU 124 HB3 -1.08 -0.11 0.26 -0.04 1.64 0.68 1i1oA1 LEU 124 HG -0.39 -0.09 -0.26 -0.04 1.64 0.86 1i1oA1 LEU 124 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.51 1i1oA1 LEU 124 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.19 1i1oA1 ARG 125 H -0.15 0.30 0.10 -0.55 8.46 8.15 1i1oA1 ARG 125 HA -0.26 0.16 0.84 -0.75 4.34 4.33 1i1oA1 ARG 125 HB2 -0.08 0.04 0.05 -0.04 1.90 1.87 1i1oA1 ARG 125 HB3 -0.58 -0.08 -0.13 -0.04 1.80 0.96 1i1oA1 ARG 125 HG2 -0.26 -0.04 -0.18 -0.04 1.67 1.14 1i1oA1 ARG 125 HG3 -0.14 0.03 -0.59 -0.04 1.67 0.93 1i1oA1 ARG 125 HD2 -0.03 0.04 -0.09 -0.04 3.22 3.10 1i1oA1 ARG 125 HD3 -0.15 0.03 -0.13 -0.04 3.22 2.93 1i1oA1 ILE 126 H -0.15 0.49 0.24 -0.55 8.25 8.27 1i1oA1 ILE 126 HA 0.07 0.15 0.89 -0.75 4.18 4.54 1i1oA1 ILE 126 HB -0.04 -0.01 0.08 -0.04 1.89 1.88 1i1oA1 ILE 126 HG12 -0.02 0.06 -0.08 -0.04 1.49 1.41 1i1oA1 ILE 126 HG13 -0.10 -0.03 -0.36 -0.04 1.21 0.68 1i1oA1 ILE 126 HG23 0.02 0.00 -0.32 -0.04 0.93 0.59 1i1oA1 ILE 126 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 1i1oA1 ASP 127 H 0.16 0.24 0.13 -0.55 8.40 8.38 1i1oA1 ASP 127 HA 0.26 0.08 0.57 -0.75 4.63 4.78 1i1oA1 ASP 127 HB2 0.04 0.05 0.01 -0.04 2.71 2.77 1i1oA1 ASP 127 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 1i1oA1 GLY 128 H 0.06 0.19 0.34 -0.55 8.43 8.47 1i1oA1 GLY 128 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 1i1oA1 GLY 128 HA3 -0.00 0.06 0.56 -0.51 4.01 4.12 1i1oA1 ASP 129 H -0.01 0.15 0.18 -0.55 8.40 8.17 1i1oA1 ASP 129 HA -0.03 0.08 0.52 -0.75 4.63 4.45 1i1oA1 ASP 129 HB2 -0.03 0.04 0.13 -0.04 2.71 2.81 1i1oA1 ASP 129 HB3 -0.03 0.04 0.19 -0.04 2.70 2.86 1i1oA1 PRO 130 HA 0.03 0.13 0.40 -0.51 4.44 4.49 1i1oA1 PRO 130 HB2 0.28 0.07 -0.09 -0.04 2.28 2.50 1i1oA1 PRO 130 HB3 0.09 0.03 -0.00 -0.04 2.02 2.09 1i1oA1 PRO 130 HG2 -0.04 0.07 0.09 -0.04 2.03 2.11 1i1oA1 PRO 130 HG3 0.06 -0.06 0.08 -0.04 2.03 2.06 1i1oA1 PRO 130 HD2 -0.07 0.08 0.23 -0.04 3.68 3.87 1i1oA1 PRO 130 HD3 -0.01 0.30 0.29 -0.04 3.65 4.19 1i1oA1 ARG 131 H -0.25 0.15 -0.12 -0.55 8.46 7.69 1i1oA1 ARG 131 HA -0.09 0.11 0.36 -0.75 4.34 3.97 1i1oA1 ARG 131 HB2 -0.17 0.02 -0.05 -0.04 1.90 1.65 1i1oA1 ARG 131 HB3 -0.16 0.08 0.08 -0.04 1.80 1.76 1i1oA1 ARG 131 HG2 -1.11 0.06 0.01 -0.04 1.67 0.58 1i1oA1 ARG 131 HG3 -0.69 -0.11 0.05 -0.04 1.67 0.87 1i1oA1 ARG 131 HD2 -0.20 -0.01 -0.01 -0.04 3.22 2.97 1i1oA1 ARG 131 HD3 -0.20 0.06 -0.00 -0.04 3.22 3.04 1i1oA1 ALA 132 H -0.04 0.19 -0.57 -0.55 8.40 7.43 1i1oA1 ALA 132 HA -0.01 0.16 0.68 -0.75 4.34 4.42 1i1oA1 ALA 132 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1i1oA1 ALA 133 H 0.02 0.39 -0.24 -0.55 8.40 8.02 1i1oA1 ALA 133 HA 0.02 0.20 0.85 -0.75 4.34 4.65 1i1oA1 ALA 133 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1i1oA1 ARG 134 H 0.05 0.23 -0.45 -0.55 8.46 7.73 1i1oA1 ARG 134 HA 0.09 0.04 0.23 -0.75 4.34 3.95 1i1oA1 ARG 134 HB2 0.13 0.11 0.10 -0.04 1.90 2.19 1i1oA1 ARG 134 HB3 0.06 0.03 0.01 -0.04 1.80 1.86 1i1oA1 ARG 134 HG2 0.05 -0.02 -0.21 -0.04 1.67 1.45 1i1oA1 ARG 134 HG3 0.11 -0.04 0.02 -0.04 1.67 1.71 1i1oA1 ARG 134 HD2 0.18 -0.01 0.01 -0.04 3.22 3.36 1i1oA1 ARG 134 HD3 0.07 0.03 -0.03 -0.04 3.22 3.26 1i1oA1 ASP 135 H 0.03 0.17 -0.19 -0.55 8.40 7.86 1i1oA1 ASP 135 HA 0.02 0.12 0.56 -0.75 4.63 4.58 1i1oA1 ASP 135 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 1i1oA1 ASP 135 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1i1oA1 ASP 136 H 0.03 0.22 -0.27 -0.55 8.40 7.82 1i1oA1 ASP 136 HA 0.05 0.09 0.47 -0.75 4.63 4.49 1i1oA1 ASP 136 HB2 0.01 0.16 0.10 -0.04 2.71 2.94 1i1oA1 ASP 136 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 1i1oA1 ILE 137 H 0.02 0.31 -0.24 -0.55 8.25 7.79 1i1oA1 ILE 137 HA -0.02 0.05 0.47 -0.75 4.18 3.92 1i1oA1 ILE 137 HB -0.02 0.15 0.06 -0.04 1.89 2.05 1i1oA1 ILE 137 HG12 -0.07 -0.07 -0.07 -0.04 1.49 1.24 1i1oA1 ILE 137 HG13 0.00 0.24 -0.03 -0.04 1.21 1.39 1i1oA1 ILE 137 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1i1oA1 ILE 137 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 1i1oA1 VAL 138 H 0.03 0.43 -0.11 -0.55 8.24 8.04 1i1oA1 VAL 138 HA 0.04 0.04 0.45 -0.75 4.13 3.90 1i1oA1 VAL 138 HB 0.02 0.05 0.20 -0.04 2.12 2.36 1i1oA1 VAL 138 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 1i1oA1 VAL 138 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 1i1oA1 GLY 139 H 0.07 0.43 -0.27 -0.55 8.43 8.12 1i1oA1 GLY 139 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1i1oA1 GLY 139 HA3 0.08 0.06 0.29 -0.51 4.01 3.93 1i1oA1 TRP 140 H 0.27 0.36 -0.36 -0.55 7.97 7.69 1i1oA1 TRP 140 HA 0.01 0.04 0.39 -0.75 4.62 4.31 1i1oA1 TRP 140 HB2 -0.01 0.07 0.12 -0.04 3.23 3.37 1i1oA1 TRP 140 HB3 -0.05 0.08 0.10 -0.04 3.23 3.33 1i1oA1 TRP 140 HD1 0.01 -0.00 -0.03 -0.04 7.22 7.15 1i1oA1 TRP 140 HE1 0.02 0.59 -0.02 -0.04 10.20 10.74 1i1oA1 TRP 140 HE3 -0.14 0.05 -0.20 -0.04 7.59 7.27 1i1oA1 TRP 140 HZ2 0.05 0.01 -0.00 -0.04 7.44 7.45 1i1oA1 TRP 140 HZ3 -0.22 -0.03 -0.16 -0.04 7.13 6.68 1i1oA1 TRP 140 HH2 0.10 -0.06 -0.31 -0.04 7.19 6.88 1i1oA1 ALA 141 H 0.23 0.51 -0.11 -0.55 8.40 8.47 1i1oA1 ALA 141 HA -0.12 0.02 0.44 -0.75 4.34 3.93 1i1oA1 ALA 141 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 1i1oA1 HIS 142 H 0.11 0.42 -0.32 -0.55 8.41 8.08 1i1oA1 HIS 142 HA -0.05 0.04 0.35 -0.75 4.63 4.23 1i1oA1 HIS 142 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 1i1oA1 HIS 142 HB3 -0.00 0.22 0.16 -0.04 3.20 3.53 1i1oA1 HIS 142 HD2 -0.01 0.00 -0.01 -0.04 6.97 6.91 1i1oA1 HIS 142 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 1i1oA1 ASP 143 H 0.01 0.34 -0.15 -0.55 8.40 8.05 1i1oA1 ASP 143 HA -0.07 0.05 0.49 -0.75 4.63 4.35 1i1oA1 ASP 143 HB2 -0.13 0.03 0.11 -0.04 2.71 2.68 1i1oA1 ASP 143 HB3 -0.09 -0.01 -0.04 -0.04 2.70 2.52 1i1oA1 VAL 144 H -0.43 0.68 -0.13 -0.55 8.24 7.81 1i1oA1 VAL 144 HA -0.41 0.03 0.38 -0.75 4.13 3.37 1i1oA1 VAL 144 HB -0.53 0.09 0.13 -0.04 2.12 1.77 1i1oA1 VAL 144 HG13 -0.38 -0.01 -0.24 -0.04 0.97 0.30 1i1oA1 VAL 144 HG23 -1.58 0.02 -0.04 -0.04 0.95 -0.70 1i1oA1 ARG 145 H -0.26 0.48 -0.31 -0.55 8.46 7.83 1i1oA1 ARG 145 HA -0.14 0.02 0.33 -0.75 4.34 3.80 1i1oA1 ARG 145 HB2 -0.22 0.11 0.10 -0.04 1.90 1.85 1i1oA1 ARG 145 HB3 -0.08 -0.02 -0.07 -0.04 1.80 1.59 1i1oA1 ARG 145 HG2 -0.19 -0.04 -0.03 -0.04 1.67 1.36 1i1oA1 ARG 145 HG3 -0.19 0.14 -0.02 -0.04 1.67 1.56 1i1oA1 ARG 145 HD2 0.13 0.03 -0.04 -0.04 3.22 3.30 1i1oA1 ARG 145 HD3 -0.05 -0.07 -0.08 -0.04 3.22 2.98 1i1oA1 GLY 146 H -0.23 0.32 -0.29 -0.55 8.43 7.69 1i1oA1 GLY 146 HA2 -0.10 0.04 0.53 -0.51 4.01 3.97 1i1oA1 GLY 146 HA3 -0.14 -0.00 0.30 -0.51 4.01 3.66 1i1oA1 ALA 147 H -0.13 0.40 -0.42 -0.55 8.40 7.70 1i1oA1 ALA 147 HA -0.06 0.08 0.72 -0.75 4.34 4.33 1i1oA1 ALA 147 HB3 -0.10 -0.01 0.13 -0.04 1.41 1.39 1i1oA1 ILE 148 H -0.06 0.20 -0.57 -0.55 8.25 7.27 1i1oA1 ILE 148 HA -0.02 0.18 0.66 -0.75 4.18 4.24 1i1oA1 ILE 148 HB 0.03 0.11 0.05 -0.04 1.89 2.04 1i1oA1 ILE 148 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.31 1i1oA1 ILE 148 HG13 -0.07 0.13 -0.13 -0.04 1.21 1.09 1i1oA1 ILE 148 HG23 0.03 -0.01 0.03 -0.04 0.93 0.94 1i1oA1 ILE 148 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77