============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 31 0.840 34.091 18.170 38.502 -99.200 -91.000 TRP 35 1.040 23.650 9.140 42.658 -99.200 -91.000 TRP6 35 1.020 23.248 8.302 40.480 -99.200 -91.000 PHE 36 1.000 19.623 16.826 42.961 -99.200 -91.000 TYR 46 0.840 20.405 15.626 48.606 -99.200 -91.000 PHE 60 1.000 35.689 8.559 48.546 -99.200 -91.000 TYR 61 0.840 29.243 15.052 53.435 -99.200 -91.000 TYR 64 0.840 23.005 7.840 51.776 -99.200 -91.000 PHE 72 1.000 16.944 4.903 46.693 -99.200 -91.000 TYR 98 0.840 15.719 7.206 40.515 -99.200 -91.000 TYR 99 0.840 17.406 14.082 35.398 -99.200 -91.000 TRP 107 1.040 28.124 26.174 49.222 -99.200 -91.000 TRP6 107 1.020 26.310 27.170 48.070 -99.200 -91.000 TRP 115 1.040 23.684 19.653 43.096 -99.200 -91.000 TRP6 115 1.020 25.322 18.082 43.756 -99.200 -91.000 TYR 117 0.840 29.931 21.420 34.577 -99.200 -91.000 TRP 118 1.040 22.043 19.321 36.702 -99.200 -91.000 TRP6 118 1.020 20.810 18.286 38.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i3uA1 VAL 2 HA -0.28 0.02 0.18 -0.75 4.13 3.29 1i3uA1 VAL 2 HB -0.51 -0.05 -0.15 -0.04 2.12 1.37 1i3uA1 VAL 2 HG13 -0.87 -0.02 -0.22 -0.04 0.97 -0.19 1i3uA1 VAL 2 HG23 -0.21 0.03 -0.17 -0.04 0.95 0.56 1i3uA1 GLN 3 H -0.16 0.52 0.27 -0.55 8.47 8.56 1i3uA1 GLN 3 HA -0.09 0.18 0.89 -0.75 4.36 4.58 1i3uA1 GLN 3 HB2 -0.06 -0.09 0.10 -0.04 2.15 2.06 1i3uA1 GLN 3 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1i3uA1 GLN 3 HG2 -0.06 0.08 -0.08 -0.04 2.40 2.30 1i3uA1 GLN 3 HG3 -0.09 0.00 -0.11 -0.04 2.39 2.15 1i3uA1 GLN 3 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1i3uA1 GLN 3 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1i3uA1 LEU 4 H -0.03 0.24 0.08 -0.55 8.37 8.12 1i3uA1 LEU 4 HA -0.07 0.41 0.97 -0.75 4.35 4.91 1i3uA1 LEU 4 HB2 -0.05 -0.04 -0.24 -0.04 1.64 1.27 1i3uA1 LEU 4 HB3 -0.12 -0.06 -0.16 -0.04 1.64 1.27 1i3uA1 LEU 4 HG -0.14 0.03 -0.49 -0.04 1.64 1.00 1i3uA1 LEU 4 HD13 -0.20 0.00 -0.43 -0.04 0.93 0.27 1i3uA1 LEU 4 HD23 -0.16 0.03 -0.35 -0.04 0.89 0.37 1i3uA1 GLN 5 H -0.03 0.46 0.25 -0.55 8.47 8.60 1i3uA1 GLN 5 HA 0.02 -0.03 0.93 -0.75 4.36 4.53 1i3uA1 GLN 5 HB2 0.00 0.04 -0.11 -0.04 2.15 2.04 1i3uA1 GLN 5 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1i3uA1 GLN 5 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1i3uA1 GLN 5 HG3 0.02 0.10 -0.22 -0.04 2.39 2.25 1i3uA1 GLN 5 HE21 0.03 -0.03 0.15 -0.04 6.97 7.07 1i3uA1 GLN 5 HE22 0.03 0.49 0.17 -0.04 7.69 8.34 1i3uA1 GLU 6 H 0.04 0.01 0.20 -0.55 8.60 8.31 1i3uA1 GLU 6 HA 0.11 0.46 0.99 -0.75 4.29 5.10 1i3uA1 GLU 6 HB2 0.08 -0.05 -0.03 -0.04 2.09 2.05 1i3uA1 GLU 6 HB3 0.22 0.06 0.04 -0.04 1.99 2.28 1i3uA1 GLU 6 HG2 0.22 0.07 -0.11 -0.04 2.34 2.47 1i3uA1 GLU 6 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.28 1i3uA1 SER 7 H 0.12 0.54 0.47 -0.55 8.46 9.04 1i3uA1 SER 7 HA 0.02 0.09 0.66 -0.75 4.49 4.51 1i3uA1 SER 7 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1i3uA1 SER 7 HB3 0.03 0.10 -0.15 -0.04 3.93 3.87 1i3uA1 GLY 8 H -0.01 0.16 0.19 -0.55 8.43 8.23 1i3uA1 GLY 8 HA2 -0.04 0.03 0.41 -0.51 4.01 3.90 1i3uA1 GLY 8 HA3 -0.05 0.27 0.86 -0.51 4.01 4.58 1i3uA1 GLY 9 H -0.03 -0.08 -0.15 -0.55 8.43 7.62 1i3uA1 GLY 9 HA2 -0.11 0.15 0.46 -0.51 4.01 4.00 1i3uA1 GLY 9 HA3 -0.05 0.02 0.22 -0.51 4.01 3.69 1i3uA1 GLY 10 H -0.04 0.48 0.41 -0.55 8.43 8.73 1i3uA1 GLY 10 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1i3uA1 GLY 10 HA3 -0.03 0.22 0.93 -0.51 4.01 4.62 1i3uA1 LEU 11 H -0.02 0.08 0.15 -0.55 8.37 8.03 1i3uA1 LEU 11 HA -0.02 0.13 0.57 -0.75 4.35 4.28 1i3uA1 LEU 11 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.71 1i3uA1 LEU 11 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1i3uA1 LEU 11 HG -0.01 -0.07 0.06 -0.04 1.64 1.58 1i3uA1 LEU 11 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1i3uA1 LEU 11 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1i3uA1 VAL 12 H -0.02 0.83 0.46 -0.55 8.24 8.95 1i3uA1 VAL 12 HA -0.03 0.11 0.77 -0.75 4.13 4.23 1i3uA1 VAL 12 HB -0.06 0.08 -0.28 -0.04 2.12 1.82 1i3uA1 VAL 12 HG13 -0.04 0.01 -0.34 -0.04 0.97 0.55 1i3uA1 VAL 12 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.67 1i3uA1 GLN 13 H -0.03 0.15 0.09 -0.55 8.47 8.14 1i3uA1 GLN 13 HA -0.01 0.14 0.74 -0.75 4.36 4.48 1i3uA1 GLN 13 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 1i3uA1 GLN 13 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 1i3uA1 GLN 13 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.35 1i3uA1 GLN 13 HG3 -0.02 -0.03 -0.05 -0.04 2.39 2.25 1i3uA1 GLN 13 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1i3uA1 GLN 13 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1i3uA1 ALA 14 H -0.01 0.13 0.15 -0.55 8.40 8.13 1i3uA1 ALA 14 HA -0.00 0.12 0.23 -0.75 4.34 3.93 1i3uA1 ALA 14 HB3 0.00 -0.01 0.15 -0.04 1.41 1.51 1i3uA1 GLY 15 H 0.00 0.88 0.22 -0.55 8.43 8.99 1i3uA1 GLY 15 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1i3uA1 GLY 15 HA3 -0.01 0.10 0.65 -0.51 4.01 4.25 1i3uA1 ASP 16 H -0.02 0.51 -0.42 -0.55 8.40 7.93 1i3uA1 ASP 16 HA -0.03 0.09 0.71 -0.75 4.63 4.66 1i3uA1 ASP 16 HB2 -0.03 0.14 0.08 -0.04 2.71 2.86 1i3uA1 ASP 16 HB3 -0.04 0.01 0.14 -0.04 2.70 2.78 1i3uA1 SER 17 H -0.05 0.12 0.21 -0.55 8.46 8.20 1i3uA1 SER 17 HA -0.08 0.24 0.99 -0.75 4.49 4.88 1i3uA1 SER 17 HB2 -0.09 0.14 0.06 -0.04 3.95 4.02 1i3uA1 SER 17 HB3 -0.05 -0.12 0.10 -0.04 3.93 3.82 1i3uA1 LEU 18 H -0.19 0.71 0.36 -0.55 8.37 8.71 1i3uA1 LEU 18 HA -0.13 0.12 0.82 -0.75 4.35 4.40 1i3uA1 LEU 18 HB2 -0.15 0.01 -0.25 -0.04 1.64 1.20 1i3uA1 LEU 18 HB3 -0.26 -0.05 0.01 -0.04 1.64 1.29 1i3uA1 LEU 18 HG -0.21 0.02 -0.23 -0.04 1.64 1.19 1i3uA1 LEU 18 HD13 -0.10 0.04 0.04 -0.04 0.93 0.87 1i3uA1 LEU 18 HD23 -0.21 -0.03 -0.11 -0.04 0.89 0.50 1i3uA1 LYS 19 H -0.14 0.22 0.15 -0.55 8.42 8.10 1i3uA1 LYS 19 HA -0.23 0.20 1.07 -0.75 4.32 4.60 1i3uA1 LYS 19 HB2 -0.11 -0.03 -0.01 -0.04 1.87 1.68 1i3uA1 LYS 19 HB3 -0.09 -0.00 0.15 -0.04 1.79 1.81 1i3uA1 LYS 19 HG2 -0.08 0.05 -0.39 -0.04 1.46 0.99 1i3uA1 LYS 19 HG3 -0.10 -0.03 -0.14 -0.04 1.46 1.14 1i3uA1 LYS 19 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 1i3uA1 LYS 19 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.52 1i3uA1 LYS 19 HE2 -0.01 0.01 -0.17 -0.04 2.99 2.78 1i3uA1 LYS 19 HE3 -0.02 -0.02 -0.13 -0.04 2.99 2.77 1i3uA1 LEU 20 H -0.37 0.62 0.31 -0.55 8.37 8.39 1i3uA1 LEU 20 HA -0.12 0.27 0.92 -0.75 4.35 4.67 1i3uA1 LEU 20 HB2 -0.81 -0.05 0.10 -0.04 1.64 0.83 1i3uA1 LEU 20 HB3 -0.15 -0.00 0.02 -0.04 1.64 1.46 1i3uA1 LEU 20 HG -0.53 0.04 -0.10 -0.04 1.64 1.01 1i3uA1 LEU 20 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.26 1i3uA1 LEU 20 HD23 -0.22 0.01 -0.35 -0.04 0.89 0.29 1i3uA1 SER 21 H 0.09 0.61 0.39 -0.55 8.46 9.01 1i3uA1 SER 21 HA 0.21 0.22 1.03 -0.75 4.49 5.20 1i3uA1 SER 21 HB2 0.06 -0.05 0.01 -0.04 3.95 3.94 1i3uA1 SER 21 HB3 0.08 0.01 -0.08 -0.04 3.93 3.90 1i3uA1 CYS 22 H 0.20 0.49 0.25 -0.55 8.50 8.90 1i3uA1 CYS 22 HA 0.03 0.18 0.83 -0.75 4.58 4.87 1i3uA1 CYS 22 HB2 -0.42 -0.03 -0.11 -0.04 2.97 2.38 1i3uA1 CYS 22 HB3 -0.08 0.05 0.22 -0.04 2.97 3.12 1i3uA1 GLU 23 H 0.01 0.63 0.29 -0.55 8.60 8.97 1i3uA1 GLU 23 HA -0.00 0.28 1.15 -0.75 4.29 4.96 1i3uA1 GLU 23 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 1i3uA1 GLU 23 HB3 0.00 -0.04 0.14 -0.04 1.99 2.05 1i3uA1 GLU 23 HG2 -0.01 0.15 -0.17 -0.04 2.34 2.27 1i3uA1 GLU 23 HG3 0.00 0.13 0.09 -0.04 2.34 2.53 1i3uA1 ALA 24 H -0.02 0.66 0.43 -0.55 8.40 8.92 1i3uA1 ALA 24 HA -0.07 0.37 0.99 -0.75 4.34 4.87 1i3uA1 ALA 24 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.31 1i3uA1 SER 25 H -0.08 0.47 0.40 -0.55 8.46 8.71 1i3uA1 SER 25 HA -0.03 0.13 0.81 -0.75 4.49 4.64 1i3uA1 SER 25 HB2 -0.04 -0.00 0.04 -0.04 3.95 3.91 1i3uA1 SER 25 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 1i3uA1 GLY 26 H -0.02 0.16 0.12 -0.55 8.43 8.14 1i3uA1 GLY 26 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 1i3uA1 GLY 26 HA3 -0.06 0.15 0.57 -0.51 4.01 4.16 1i3uA1 ASP 27 H -0.02 0.29 -0.53 -0.55 8.40 7.59 1i3uA1 ASP 27 HA 0.02 0.07 0.45 -0.75 4.63 4.42 1i3uA1 ASP 27 HB2 0.03 0.13 -0.28 -0.04 2.71 2.55 1i3uA1 ASP 27 HB3 0.12 0.04 -0.20 -0.04 2.70 2.63 1i3uA1 SER 28 H 0.06 0.15 0.10 -0.55 8.46 8.22 1i3uA1 SER 28 HA 0.04 0.13 0.58 -0.75 4.49 4.49 1i3uA1 SER 28 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 1i3uA1 SER 28 HB3 0.02 -0.06 0.08 -0.04 3.93 3.93 1i3uA1 ILE 29 H 0.04 0.22 0.21 -0.55 8.25 8.17 1i3uA1 ILE 29 HA 0.16 0.14 0.32 -0.75 4.18 4.05 1i3uA1 ILE 29 HB 0.01 0.10 0.06 -0.04 1.89 2.02 1i3uA1 ILE 29 HG12 -0.02 0.02 -0.22 -0.04 1.49 1.23 1i3uA1 ILE 29 HG13 0.01 0.05 -0.10 -0.04 1.21 1.12 1i3uA1 ILE 29 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.64 1i3uA1 ILE 29 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.71 1i3uA1 GLY 30 H 0.03 -0.01 -0.34 -0.55 8.43 7.57 1i3uA1 GLY 30 HA2 -0.01 0.14 0.36 -0.51 4.01 3.99 1i3uA1 GLY 30 HA3 0.01 -0.02 0.26 -0.51 4.01 3.75 1i3uA1 THR 31 H -0.02 0.34 -0.49 -0.55 8.28 7.55 1i3uA1 THR 31 HA -0.16 0.09 0.55 -0.75 4.39 4.12 1i3uA1 THR 31 HB -0.40 0.17 0.03 -0.04 4.32 4.08 1i3uA1 THR 31 HG23 -0.46 -0.01 0.04 -0.04 1.22 0.75 1i3uA1 TYR 32 H 0.04 0.40 -0.38 -0.55 8.29 7.80 1i3uA1 TYR 32 HA -0.03 0.19 1.10 -0.75 4.56 5.07 1i3uA1 TYR 32 HB2 -0.02 0.01 -0.03 -0.04 3.06 2.98 1i3uA1 TYR 32 HB3 0.01 0.02 0.03 -0.04 2.98 2.99 1i3uA1 TYR 32 HD2 -0.01 -0.02 -0.18 -0.04 7.15 6.90 1i3uA1 TYR 32 HE2 0.00 -0.06 -0.17 -0.04 6.85 6.59 1i3uA1 VAL 33 H 0.05 0.63 0.41 -0.55 8.24 8.78 1i3uA1 VAL 33 HA 0.07 0.06 0.60 -0.75 4.13 4.10 1i3uA1 VAL 33 HB -0.13 -0.06 0.01 -0.04 2.12 1.90 1i3uA1 VAL 33 HG13 0.12 -0.02 -0.23 -0.04 0.97 0.81 1i3uA1 VAL 33 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 1i3uA1 ILE 34 H 0.12 0.55 0.29 -0.55 8.25 8.66 1i3uA1 ILE 34 HA 0.13 0.36 1.19 -0.75 4.18 5.11 1i3uA1 ILE 34 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 1i3uA1 ILE 34 HG12 -0.08 -0.09 -0.10 -0.04 1.49 1.18 1i3uA1 ILE 34 HG13 -0.03 0.05 -0.15 -0.04 1.21 1.03 1i3uA1 ILE 34 HG23 -0.38 -0.01 -0.13 -0.04 0.93 0.38 1i3uA1 ILE 34 HD13 0.03 -0.03 -0.25 -0.04 0.88 0.60 1i3uA1 GLY 35 H -0.50 0.54 0.30 -0.55 8.43 8.22 1i3uA1 GLY 35 HA2 -0.14 0.25 1.11 -0.51 4.01 4.73 1i3uA1 GLY 35 HA3 -1.02 0.01 0.29 -0.51 4.01 2.78 1i3uA1 TRP 36 H -0.17 0.47 0.35 -0.55 7.97 8.08 1i3uA1 TRP 36 HA -0.00 0.35 1.10 -0.75 4.62 5.31 1i3uA1 TRP 36 HB2 -0.13 -0.14 0.09 -0.04 3.23 3.01 1i3uA1 TRP 36 HB3 0.03 0.06 -0.02 -0.04 3.23 3.26 1i3uA1 TRP 36 HD1 -0.06 -0.04 -0.28 -0.04 7.22 6.80 1i3uA1 TRP 36 HE1 -0.03 0.05 -0.40 -0.04 10.20 9.79 1i3uA1 TRP 36 HE3 0.14 0.14 -0.09 -0.04 7.59 7.74 1i3uA1 TRP 36 HZ2 -0.02 0.16 -0.29 -0.04 7.44 7.24 1i3uA1 TRP 36 HZ3 0.06 -0.04 -0.29 -0.04 7.13 6.82 1i3uA1 TRP 36 HH2 -0.01 -0.00 -0.49 -0.04 7.19 6.65 1i3uA1 PHE 37 H 0.51 0.77 0.37 -0.55 8.34 9.44 1i3uA1 PHE 37 HA 0.08 0.23 0.87 -0.75 4.62 5.05 1i3uA1 PHE 37 HB2 0.36 -0.05 -0.14 -0.04 3.15 3.28 1i3uA1 PHE 37 HB3 0.17 -0.02 -0.13 -0.04 3.06 3.05 1i3uA1 PHE 37 HD2 -0.10 -0.07 -0.72 -0.04 7.28 6.35 1i3uA1 PHE 37 HE2 -0.71 0.04 -0.21 -0.04 7.38 6.46 1i3uA1 PHE 37 HZ 0.18 0.29 -0.28 -0.04 7.32 7.47 1i3uA1 ARG 38 H 0.17 0.51 0.31 -0.55 8.46 8.90 1i3uA1 ARG 38 HA -0.10 0.30 0.88 -0.75 4.34 4.67 1i3uA1 ARG 38 HB2 -0.83 0.05 -0.11 -0.04 1.90 0.97 1i3uA1 ARG 38 HB3 -0.70 -0.03 -0.22 -0.04 1.80 0.81 1i3uA1 ARG 38 HG2 -0.07 0.00 -0.04 -0.04 1.67 1.53 1i3uA1 ARG 38 HG3 -0.10 -0.01 -0.24 -0.04 1.67 1.28 1i3uA1 ARG 38 HD2 -0.17 0.12 -0.17 -0.04 3.22 2.96 1i3uA1 ARG 38 HD3 -0.05 -0.04 -0.15 -0.04 3.22 2.94 1i3uA1 GLN 39 H -0.01 0.55 0.20 -0.55 8.47 8.66 1i3uA1 GLN 39 HA 0.04 0.19 0.91 -0.75 4.36 4.75 1i3uA1 GLN 39 HB2 0.10 -0.09 -0.28 -0.04 2.15 1.85 1i3uA1 GLN 39 HB3 0.24 -0.03 0.02 -0.04 2.02 2.22 1i3uA1 GLN 39 HG2 0.04 0.05 -0.43 -0.04 2.40 2.02 1i3uA1 GLN 39 HG3 0.01 0.13 -0.42 -0.04 2.39 2.07 1i3uA1 GLN 39 HE21 -0.11 -0.09 -0.04 -0.04 6.97 6.69 1i3uA1 GLN 39 HE22 -0.06 0.28 0.08 -0.04 7.69 7.95 1i3uA1 ALA 40 H 0.02 0.17 0.09 -0.55 8.40 8.13 1i3uA1 ALA 40 HA 0.02 0.14 0.69 -0.75 4.34 4.44 1i3uA1 ALA 40 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1i3uA1 PRO 41 HA 0.01 -0.00 0.42 -0.51 4.44 4.36 1i3uA1 PRO 41 HB2 0.01 0.02 0.11 -0.04 2.28 2.38 1i3uA1 PRO 41 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1i3uA1 PRO 41 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 1i3uA1 PRO 41 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 1i3uA1 PRO 41 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 1i3uA1 PRO 41 HD3 0.02 0.15 0.26 -0.04 3.65 4.04 1i3uA1 GLY 42 H 0.00 0.11 0.17 -0.55 8.43 8.18 1i3uA1 GLY 42 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1i3uA1 GLY 42 HA3 0.00 0.06 0.45 -0.51 4.01 4.00 1i3uA1 LYS 43 H 0.01 0.53 -0.52 -0.55 8.42 7.88 1i3uA1 LYS 43 HA 0.00 0.14 0.84 -0.75 4.32 4.55 1i3uA1 LYS 43 HB2 0.01 -0.10 0.16 -0.04 1.87 1.90 1i3uA1 LYS 43 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1i3uA1 LYS 43 HG2 0.02 0.08 0.10 -0.04 1.46 1.62 1i3uA1 LYS 43 HG3 0.02 0.35 -0.17 -0.04 1.46 1.61 1i3uA1 LYS 43 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1i3uA1 LYS 43 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1i3uA1 LYS 43 HE2 0.01 -0.35 0.10 -0.04 2.99 2.71 1i3uA1 LYS 43 HE3 0.03 0.26 0.14 -0.04 2.99 3.37 1i3uA1 GLU 44 H 0.01 0.07 0.14 -0.55 8.60 8.27 1i3uA1 GLU 44 HA -0.04 0.13 0.60 -0.75 4.29 4.23 1i3uA1 GLU 44 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1i3uA1 GLU 44 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.02 1i3uA1 GLU 44 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 1i3uA1 GLU 44 HG3 0.06 0.11 -0.30 -0.04 2.34 2.17 1i3uA1 ARG 45 H -0.09 0.10 0.12 -0.55 8.46 8.03 1i3uA1 ARG 45 HA 0.07 0.17 0.46 -0.75 4.34 4.29 1i3uA1 ARG 45 HB2 -0.22 -0.04 0.08 -0.04 1.90 1.68 1i3uA1 ARG 45 HB3 -0.01 -0.01 -0.11 -0.04 1.80 1.63 1i3uA1 ARG 45 HG2 -0.27 0.04 -0.14 -0.04 1.67 1.26 1i3uA1 ARG 45 HG3 -0.35 -0.04 0.01 -0.04 1.67 1.26 1i3uA1 ARG 45 HD2 -1.33 -0.00 -0.07 -0.04 3.22 1.77 1i3uA1 ARG 45 HD3 -1.30 -0.01 -0.14 -0.04 3.22 1.72 1i3uA1 ILE 46 H 0.17 0.70 0.40 -0.55 8.25 8.97 1i3uA1 ILE 46 HA 0.23 0.13 0.97 -0.75 4.18 4.76 1i3uA1 ILE 46 HB 0.06 0.03 0.16 -0.04 1.89 2.10 1i3uA1 ILE 46 HG12 0.09 -0.03 -0.08 -0.04 1.49 1.43 1i3uA1 ILE 46 HG13 0.08 0.20 -0.06 -0.04 1.21 1.39 1i3uA1 ILE 46 HG23 0.07 0.03 -0.05 -0.04 0.93 0.94 1i3uA1 ILE 46 HD13 0.04 -0.02 0.02 -0.04 0.88 0.87 1i3uA1 TYR 47 H 0.22 0.16 0.19 -0.55 8.29 8.31 1i3uA1 TYR 47 HA -1.27 0.10 0.48 -0.75 4.56 3.12 1i3uA1 TYR 47 HB2 -0.19 0.26 0.14 -0.04 3.06 3.23 1i3uA1 TYR 47 HB3 -0.06 -0.09 0.15 -0.04 2.98 2.95 1i3uA1 TYR 47 HD2 -0.25 0.07 -0.24 -0.04 7.15 6.70 1i3uA1 TYR 47 HE2 0.07 0.01 -0.47 -0.04 6.85 6.42 1i3uA1 LEU 48 H -0.96 0.57 0.40 -0.55 8.37 7.83 1i3uA1 LEU 48 HA -0.24 0.11 0.99 -0.75 4.35 4.45 1i3uA1 LEU 48 HB2 -0.06 0.13 -0.12 -0.04 1.64 1.56 1i3uA1 LEU 48 HB3 0.06 -0.05 -0.12 -0.04 1.64 1.49 1i3uA1 LEU 48 HG 0.09 -0.04 -0.11 -0.04 1.64 1.54 1i3uA1 LEU 48 HD13 -0.05 0.07 -0.31 -0.04 0.93 0.60 1i3uA1 LEU 48 HD23 0.26 -0.00 -0.29 -0.04 0.89 0.82 1i3uA1 ALA 49 H -0.59 0.32 0.35 -0.55 8.40 7.93 1i3uA1 ALA 49 HA -0.36 0.13 0.65 -0.75 4.34 4.00 1i3uA1 ALA 49 HB3 -0.10 0.02 -0.02 -0.04 1.41 1.27 1i3uA1 THR 50 H -0.10 0.64 0.37 -0.55 8.28 8.64 1i3uA1 THR 50 HA 0.20 0.30 1.00 -0.75 4.39 5.14 1i3uA1 THR 50 HB 0.32 -0.09 -0.05 -0.04 4.32 4.46 1i3uA1 THR 50 HG23 0.37 0.00 -0.35 -0.04 1.22 1.21 1i3uA1 ILE 51 H 0.16 0.75 0.27 -0.55 8.25 8.88 1i3uA1 ILE 51 HA 0.08 0.26 0.97 -0.75 4.18 4.73 1i3uA1 ILE 51 HB 0.06 -0.08 -0.08 -0.04 1.89 1.75 1i3uA1 ILE 51 HG12 -0.11 0.17 -0.14 -0.04 1.49 1.36 1i3uA1 ILE 51 HG13 0.08 0.15 0.05 -0.04 1.21 1.45 1i3uA1 ILE 51 HG23 0.03 0.03 0.02 -0.04 0.93 0.96 1i3uA1 ILE 51 HD13 0.00 -0.01 -0.28 -0.04 0.88 0.55 1i3uA1 GLY 52 H 0.31 0.64 0.11 -0.55 8.43 8.94 1i3uA1 GLY 52 HA2 0.13 0.04 0.51 -0.51 4.01 4.18 1i3uA1 GLY 52 HA3 0.25 -0.05 0.34 -0.51 4.01 4.04 1i3uA1 ARG 53 H 0.05 0.08 0.13 -0.55 8.46 8.17 1i3uA1 ARG 53 HA 0.00 0.18 0.45 -0.75 4.34 4.21 1i3uA1 ARG 53 HB2 0.02 -0.11 0.04 -0.04 1.90 1.81 1i3uA1 ARG 53 HB3 0.02 0.13 0.03 -0.04 1.80 1.94 1i3uA1 ARG 53 HG2 -0.03 0.12 -0.56 -0.04 1.67 1.16 1i3uA1 ARG 53 HG3 -0.00 -0.12 -0.25 -0.04 1.67 1.25 1i3uA1 ARG 53 HD2 -0.08 0.02 -0.09 -0.04 3.22 3.03 1i3uA1 ARG 53 HD3 -0.09 0.03 -0.06 -0.04 3.22 3.06 1i3uA1 ASN 54 H 0.15 -0.04 -0.04 -0.55 8.53 8.05 1i3uA1 ASN 54 HA 0.22 0.27 0.95 -0.75 4.76 5.45 1i3uA1 ASN 54 HB2 0.07 -0.01 0.04 -0.04 2.88 2.95 1i3uA1 ASN 54 HB3 0.07 -0.03 0.14 -0.04 2.79 2.93 1i3uA1 ASN 54 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 1i3uA1 ASN 54 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1i3uA1 LEU 55 H 0.04 0.11 0.14 -0.55 8.37 8.11 1i3uA1 LEU 55 HA 0.01 0.19 0.79 -0.75 4.35 4.58 1i3uA1 LEU 55 HB2 -0.04 -0.07 0.09 -0.04 1.64 1.59 1i3uA1 LEU 55 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.63 1i3uA1 LEU 55 HG -0.25 0.05 -0.33 -0.04 1.64 1.07 1i3uA1 LEU 55 HD13 -0.49 -0.02 -0.22 -0.04 0.93 0.15 1i3uA1 LEU 55 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.72 1i3uA1 VAL 56 H 0.02 0.49 0.21 -0.55 8.24 8.41 1i3uA1 VAL 56 HA 0.07 0.16 0.76 -0.75 4.13 4.36 1i3uA1 VAL 56 HB 0.08 -0.02 0.11 -0.04 2.12 2.25 1i3uA1 VAL 56 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 1i3uA1 VAL 56 HG23 0.05 0.02 -0.27 -0.04 0.95 0.71 1i3uA1 GLY 57 H -0.02 0.26 0.17 -0.55 8.43 8.30 1i3uA1 GLY 57 HA2 -0.00 0.15 0.44 -0.51 4.01 4.08 1i3uA1 GLY 57 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 1i3uA1 PRO 58 HA -0.04 0.14 0.49 -0.51 4.44 4.52 1i3uA1 PRO 58 HB2 -0.02 0.05 0.03 -0.04 2.28 2.29 1i3uA1 PRO 58 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1i3uA1 PRO 58 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 1i3uA1 PRO 58 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1i3uA1 PRO 58 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 1i3uA1 PRO 58 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 1i3uA1 SER 59 H -0.05 -0.08 -0.16 -0.55 8.46 7.63 1i3uA1 SER 59 HA -0.11 0.30 1.07 -0.75 4.49 5.00 1i3uA1 SER 59 HB2 -0.03 -0.04 0.03 -0.04 3.95 3.87 1i3uA1 SER 59 HB3 -0.04 0.02 0.02 -0.04 3.93 3.89 1i3uA1 ASP 60 H -0.05 -0.09 0.02 -0.55 8.40 7.74 1i3uA1 ASP 60 HA -0.03 0.12 0.55 -0.75 4.63 4.52 1i3uA1 ASP 60 HB2 0.01 -0.10 0.04 -0.04 2.71 2.62 1i3uA1 ASP 60 HB3 0.04 0.22 0.03 -0.04 2.70 2.95 1i3uA1 PHE 61 H 0.20 0.11 0.17 -0.55 8.34 8.26 1i3uA1 PHE 61 HA 0.07 0.14 0.53 -0.75 4.62 4.61 1i3uA1 PHE 61 HB2 0.06 -0.08 0.02 -0.04 3.15 3.11 1i3uA1 PHE 61 HB3 0.09 0.16 0.04 -0.04 3.06 3.30 1i3uA1 PHE 61 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.08 1i3uA1 PHE 61 HE2 0.04 0.06 0.04 -0.04 7.38 7.47 1i3uA1 PHE 61 HZ 0.03 -0.10 0.00 -0.04 7.32 7.21 1i3uA1 TYR 62 H 0.37 0.48 0.18 -0.55 8.29 8.78 1i3uA1 TYR 62 HA 0.09 0.05 0.44 -0.75 4.56 4.38 1i3uA1 TYR 62 HB2 0.08 0.07 0.02 -0.04 3.06 3.19 1i3uA1 TYR 62 HB3 0.10 -0.13 0.13 -0.04 2.98 3.05 1i3uA1 TYR 62 HD2 0.06 -0.07 -0.18 -0.04 7.15 6.92 1i3uA1 TYR 62 HE2 0.06 -0.03 -0.16 -0.04 6.85 6.68 1i3uA1 THR 63 H -0.61 0.25 0.26 -0.55 8.28 7.64 1i3uA1 THR 63 HA -0.22 0.32 0.84 -0.75 4.39 4.58 1i3uA1 THR 63 HB -0.28 -0.02 0.14 -0.04 4.32 4.11 1i3uA1 THR 63 HG23 0.05 0.03 -0.17 -0.04 1.22 1.09 1i3uA1 ARG 64 H -0.35 0.56 0.38 -0.55 8.46 8.49 1i3uA1 ARG 64 HA -0.08 0.12 0.67 -0.75 4.34 4.29 1i3uA1 ARG 64 HB2 -0.01 0.06 -0.23 -0.04 1.90 1.68 1i3uA1 ARG 64 HB3 0.18 -0.08 -0.06 -0.04 1.80 1.80 1i3uA1 ARG 64 HG2 0.20 0.02 -0.16 -0.04 1.67 1.69 1i3uA1 ARG 64 HG3 0.10 0.03 0.10 -0.04 1.67 1.87 1i3uA1 ARG 64 HD2 0.13 0.00 -0.05 -0.04 3.22 3.25 1i3uA1 ARG 64 HD3 0.26 0.03 -0.06 -0.04 3.22 3.41 1i3uA1 TYR 65 H 0.18 0.25 0.19 -0.55 8.29 8.36 1i3uA1 TYR 65 HA 0.02 0.24 1.06 -0.75 4.56 5.14 1i3uA1 TYR 65 HB2 0.02 -0.05 0.06 -0.04 3.06 3.05 1i3uA1 TYR 65 HB3 -0.01 0.07 0.04 -0.04 2.98 3.04 1i3uA1 TYR 65 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 1i3uA1 TYR 65 HE2 0.02 -0.05 -0.14 -0.04 6.85 6.64 1i3uA1 ALA 66 H 0.07 0.70 0.27 -0.55 8.40 8.89 1i3uA1 ALA 66 HA 0.22 0.06 0.51 -0.75 4.34 4.37 1i3uA1 ALA 66 HB3 0.08 0.00 0.10 -0.04 1.41 1.56 1i3uA1 ASP 67 H 0.07 0.17 0.19 -0.55 8.40 8.28 1i3uA1 ASP 67 HA 0.03 0.11 0.42 -0.75 4.63 4.44 1i3uA1 ASP 67 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1i3uA1 ASP 67 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1i3uA1 SER 68 H -0.00 0.02 -0.24 -0.55 8.46 7.69 1i3uA1 SER 68 HA -0.05 0.09 0.33 -0.75 4.49 4.10 1i3uA1 SER 68 HB2 -0.07 0.05 0.02 -0.04 3.95 3.91 1i3uA1 SER 68 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 1i3uA1 VAL 69 H -0.11 0.19 -0.36 -0.55 8.24 7.41 1i3uA1 VAL 69 HA -0.35 0.31 0.98 -0.75 4.13 4.31 1i3uA1 VAL 69 HB -0.96 -0.10 0.07 -0.04 2.12 1.09 1i3uA1 VAL 69 HG13 -0.85 0.00 -0.23 -0.04 0.97 -0.14 1i3uA1 VAL 69 HG23 -0.08 -0.03 -0.05 -0.04 0.95 0.75 1i3uA1 LYS 70 H -0.06 0.31 -0.03 -0.55 8.42 8.09 1i3uA1 LYS 70 HA -0.24 -0.04 0.43 -0.75 4.32 3.71 1i3uA1 LYS 70 HB2 0.04 0.08 -0.02 -0.04 1.87 1.93 1i3uA1 LYS 70 HB3 -0.03 0.05 0.12 -0.04 1.79 1.90 1i3uA1 LYS 70 HG2 -0.07 0.03 -0.21 -0.04 1.46 1.18 1i3uA1 LYS 70 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1i3uA1 LYS 70 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1i3uA1 LYS 70 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1i3uA1 LYS 70 HE2 0.07 -0.02 0.01 -0.04 2.99 3.00 1i3uA1 LYS 70 HE3 0.13 -0.05 0.02 -0.04 2.99 3.04 1i3uA1 GLY 71 H -0.37 0.16 0.24 -0.55 8.43 7.91 1i3uA1 GLY 71 HA2 -0.14 -0.03 0.36 -0.51 4.01 3.68 1i3uA1 GLY 71 HA3 -0.10 0.14 0.64 -0.51 4.01 4.18 1i3uA1 ARG 72 H -0.15 0.66 -0.19 -0.55 8.46 8.23 1i3uA1 ARG 72 HA -0.01 0.14 0.90 -0.75 4.34 4.62 1i3uA1 ARG 72 HB2 -0.08 0.00 -0.11 -0.04 1.90 1.66 1i3uA1 ARG 72 HB3 -0.21 0.01 0.05 -0.04 1.80 1.62 1i3uA1 ARG 72 HG2 0.19 -0.01 -0.03 -0.04 1.67 1.77 1i3uA1 ARG 72 HG3 0.05 -0.10 -0.01 -0.04 1.67 1.57 1i3uA1 ARG 72 HD2 0.02 0.13 -0.01 -0.04 3.22 3.33 1i3uA1 ARG 72 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 1i3uA1 PHE 73 H -0.04 0.35 0.24 -0.55 8.34 8.35 1i3uA1 PHE 73 HA -0.11 0.36 1.02 -0.75 4.62 5.14 1i3uA1 PHE 73 HB2 -0.03 -0.04 0.01 -0.04 3.15 3.05 1i3uA1 PHE 73 HB3 -0.04 -0.04 -0.12 -0.04 3.06 2.82 1i3uA1 PHE 73 HD2 -0.05 0.03 -0.47 -0.04 7.28 6.75 1i3uA1 PHE 73 HE2 0.07 0.08 -0.11 -0.04 7.38 7.37 1i3uA1 PHE 73 HZ 0.05 0.00 -0.09 -0.04 7.32 7.24 1i3uA1 ALA 74 H -0.03 0.54 0.21 -0.55 8.40 8.58 1i3uA1 ALA 74 HA 0.14 0.11 0.86 -0.75 4.34 4.69 1i3uA1 ALA 74 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1i3uA1 VAL 75 H 0.43 0.15 0.12 -0.55 8.24 8.39 1i3uA1 VAL 75 HA 0.05 0.32 1.00 -0.75 4.13 4.75 1i3uA1 VAL 75 HB 0.11 -0.07 -0.05 -0.04 2.12 2.07 1i3uA1 VAL 75 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.84 1i3uA1 VAL 75 HG23 0.28 0.03 -0.12 -0.04 0.95 1.09 1i3uA1 SER 76 H 0.11 0.68 0.37 -0.55 8.46 9.07 1i3uA1 SER 76 HA 0.10 0.15 0.77 -0.75 4.49 4.76 1i3uA1 SER 76 HB2 0.08 0.01 0.03 -0.04 3.95 4.02 1i3uA1 SER 76 HB3 0.07 0.06 -0.17 -0.04 3.93 3.85 1i3uA1 ARG 77 H 0.08 0.22 0.19 -0.55 8.46 8.40 1i3uA1 ARG 77 HA -0.03 0.18 1.14 -0.75 4.34 4.88 1i3uA1 ARG 77 HB2 -0.33 0.08 -0.09 -0.04 1.90 1.52 1i3uA1 ARG 77 HB3 -0.68 -0.01 0.11 -0.04 1.80 1.18 1i3uA1 ARG 77 HG2 -0.23 -0.22 -0.26 -0.04 1.67 0.92 1i3uA1 ARG 77 HG3 -0.20 0.05 -0.08 -0.04 1.67 1.40 1i3uA1 ARG 77 HD2 -2.02 -0.01 -0.02 -0.04 3.22 1.13 1i3uA1 ARG 77 HD3 -0.39 -0.06 -0.03 -0.04 3.22 2.69 1i3uA1 ASP 78 H -0.00 0.86 0.25 -0.55 8.40 8.96 1i3uA1 ASP 78 HA 0.06 0.14 0.85 -0.75 4.63 4.93 1i3uA1 ASP 78 HB2 0.04 0.04 -0.12 -0.04 2.71 2.63 1i3uA1 ASP 78 HB3 0.03 0.04 0.15 -0.04 2.70 2.89 1i3uA1 ASN 79 H 0.04 0.27 -0.00 -0.55 8.53 8.30 1i3uA1 ASN 79 HA 0.01 0.05 0.42 -0.75 4.76 4.49 1i3uA1 ASN 79 HB2 0.07 0.03 0.11 -0.04 2.88 3.05 1i3uA1 ASN 79 HB3 0.04 -0.01 0.03 -0.04 2.79 2.80 1i3uA1 ASN 79 HD21 0.04 0.20 0.07 -0.04 7.03 7.30 1i3uA1 ASN 79 HD22 0.12 -0.01 0.04 -0.04 7.74 7.86 1i3uA1 ALA 80 H 0.05 0.11 -0.13 -0.55 8.40 7.88 1i3uA1 ALA 80 HA 0.03 0.09 0.38 -0.75 4.34 4.09 1i3uA1 ALA 80 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1i3uA1 LYS 81 H 0.03 0.20 -0.43 -0.55 8.42 7.66 1i3uA1 LYS 81 HA 0.02 0.21 0.82 -0.75 4.32 4.61 1i3uA1 LYS 81 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 1i3uA1 LYS 81 HB3 0.02 0.02 0.13 -0.04 1.79 1.91 1i3uA1 LYS 81 HG2 0.02 0.07 -0.07 -0.04 1.46 1.43 1i3uA1 LYS 81 HG3 0.02 -0.10 -0.16 -0.04 1.46 1.18 1i3uA1 LYS 81 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 1i3uA1 LYS 81 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1i3uA1 LYS 81 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1i3uA1 LYS 81 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 1i3uA1 ASN 82 H 0.02 0.48 -0.33 -0.55 8.53 8.15 1i3uA1 ASN 82 HA 0.01 -0.12 0.43 -0.75 4.76 4.33 1i3uA1 ASN 82 HB2 0.01 0.01 -0.29 -0.04 2.88 2.56 1i3uA1 ASN 82 HB3 0.00 0.08 0.35 -0.04 2.79 3.18 1i3uA1 ASN 82 HD21 0.01 0.27 0.04 -0.04 7.03 7.30 1i3uA1 ASN 82 HD22 -0.01 0.44 0.03 -0.04 7.74 8.16 1i3uA1 THR 83 H 0.01 0.46 -0.13 -0.55 8.28 8.07 1i3uA1 THR 83 HA 0.01 0.39 1.14 -0.75 4.39 5.18 1i3uA1 THR 83 HB 0.03 -0.11 -0.09 -0.04 4.32 4.11 1i3uA1 THR 83 HG23 0.06 -0.00 -0.23 -0.04 1.22 1.00 1i3uA1 VAL 84 H 0.06 0.57 0.34 -0.55 8.24 8.66 1i3uA1 VAL 84 HA 0.06 0.08 1.00 -0.75 4.13 4.51 1i3uA1 VAL 84 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1i3uA1 VAL 84 HG13 0.26 0.03 -0.16 -0.04 0.97 1.05 1i3uA1 VAL 84 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 1i3uA1 ASN 85 H 0.13 0.49 0.26 -0.55 8.53 8.86 1i3uA1 ASN 85 HA 0.23 0.30 1.17 -0.75 4.76 5.70 1i3uA1 ASN 85 HB2 0.03 -0.07 -0.02 -0.04 2.88 2.78 1i3uA1 ASN 85 HB3 -0.02 0.04 0.00 -0.04 2.79 2.78 1i3uA1 ASN 85 HD21 0.04 0.00 -0.21 -0.04 7.03 6.82 1i3uA1 ASN 85 HD22 0.04 -0.02 -0.19 -0.04 7.74 7.53 1i3uA1 LEU 86 H -0.27 0.65 0.25 -0.55 8.37 8.45 1i3uA1 LEU 86 HA -0.30 0.25 0.88 -0.75 4.35 4.42 1i3uA1 LEU 86 HB2 -2.07 0.01 -0.21 -0.04 1.64 -0.66 1i3uA1 LEU 86 HB3 -1.43 -0.05 0.10 -0.04 1.64 0.21 1i3uA1 LEU 86 HG -0.71 0.02 -0.36 -0.04 1.64 0.55 1i3uA1 LEU 86 HD13 -0.21 0.02 -0.29 -0.04 0.93 0.41 1i3uA1 LEU 86 HD23 -0.80 -0.01 -0.15 -0.04 0.89 -0.10 1i3uA1 GLN 87 H -0.17 0.76 0.26 -0.55 8.47 8.77 1i3uA1 GLN 87 HA -0.24 0.11 0.79 -0.75 4.36 4.26 1i3uA1 GLN 87 HB2 -0.10 -0.02 0.04 -0.04 2.15 2.03 1i3uA1 GLN 87 HB3 -0.09 -0.02 0.19 -0.04 2.02 2.06 1i3uA1 GLN 87 HG2 -0.07 -0.02 -0.09 -0.04 2.40 2.18 1i3uA1 GLN 87 HG3 -0.10 0.02 -0.31 -0.04 2.39 1.96 1i3uA1 GLN 87 HE21 -0.11 -0.07 -0.29 -0.04 6.97 6.46 1i3uA1 GLN 87 HE22 -0.12 0.06 -0.33 -0.04 7.69 7.26 1i3uA1 MET 88 H -0.37 0.84 0.42 -0.55 8.47 8.81 1i3uA1 MET 88 HA -0.66 0.14 0.96 -0.75 4.52 4.21 1i3uA1 MET 88 HB2 -0.51 -0.05 0.20 -0.04 2.15 1.75 1i3uA1 MET 88 HB3 -0.91 0.03 -0.01 -0.04 2.03 1.10 1i3uA1 MET 88 HG2 -1.54 -0.06 -0.24 -0.04 2.63 0.75 1i3uA1 MET 88 HG3 -0.77 0.14 -0.03 -0.04 2.56 1.86 1i3uA1 MET 88 HE3 -0.73 0.00 -0.10 -0.04 2.10 1.23 1i3uA1 ASN 89 H 0.09 0.55 0.24 -0.55 8.53 8.86 1i3uA1 ASN 89 HA -0.04 0.06 0.94 -0.75 4.76 4.97 1i3uA1 ASN 89 HB2 0.03 0.18 0.10 -0.04 2.88 3.15 1i3uA1 ASN 89 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 1i3uA1 ASN 89 HD21 -0.04 -0.09 -0.17 -0.04 7.03 6.69 1i3uA1 ASN 89 HD22 -0.00 0.20 -0.09 -0.04 7.74 7.80 1i3uA1 SER 90 H -0.01 0.12 -0.04 -0.55 8.46 7.99 1i3uA1 SER 90 HA 0.00 0.12 0.23 -0.75 4.49 4.09 1i3uA1 SER 90 HB2 0.02 0.10 -0.07 -0.04 3.95 3.95 1i3uA1 SER 90 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 1i3uA1 LEU 91 H -0.00 0.52 -0.22 -0.55 8.37 8.12 1i3uA1 LEU 91 HA 0.08 0.09 0.36 -0.75 4.35 4.13 1i3uA1 LEU 91 HB2 -0.02 0.06 -0.11 -0.04 1.64 1.53 1i3uA1 LEU 91 HB3 0.01 -0.08 -0.16 -0.04 1.64 1.37 1i3uA1 LEU 91 HG -0.05 0.06 -0.21 -0.04 1.64 1.40 1i3uA1 LEU 91 HD13 -0.13 -0.01 -0.25 -0.04 0.93 0.51 1i3uA1 LEU 91 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 1i3uA1 LYS 92 H 0.06 0.22 0.21 -0.55 8.42 8.36 1i3uA1 LYS 92 HA 0.02 0.15 0.74 -0.75 4.32 4.47 1i3uA1 LYS 92 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 1i3uA1 LYS 92 HB3 0.02 0.19 -0.15 -0.04 1.79 1.80 1i3uA1 LYS 92 HG2 0.03 0.06 0.05 -0.04 1.46 1.56 1i3uA1 LYS 92 HG3 0.02 -0.43 -0.11 -0.04 1.46 0.90 1i3uA1 LYS 92 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1i3uA1 LYS 92 HD3 0.01 0.12 -0.01 -0.04 1.68 1.76 1i3uA1 LYS 92 HE2 0.00 0.06 -0.02 -0.04 2.99 2.99 1i3uA1 LYS 92 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.87 1i3uA1 PRO 93 HA 0.03 -0.07 0.42 -0.51 4.44 4.30 1i3uA1 PRO 93 HB2 0.02 0.10 0.04 -0.04 2.28 2.39 1i3uA1 PRO 93 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 1i3uA1 PRO 93 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1i3uA1 PRO 93 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 1i3uA1 PRO 93 HD2 0.01 0.15 0.27 -0.04 3.68 4.07 1i3uA1 PRO 93 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 1i3uA1 GLU 94 H 0.03 0.03 -0.61 -0.55 8.60 7.50 1i3uA1 GLU 94 HA 0.03 0.11 0.49 -0.75 4.29 4.16 1i3uA1 GLU 94 HB2 0.02 -0.01 0.01 -0.04 2.09 2.08 1i3uA1 GLU 94 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1i3uA1 GLU 94 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1i3uA1 GLU 94 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1i3uA1 ASP 95 H 0.07 0.76 -0.00 -0.55 8.40 8.68 1i3uA1 ASP 95 HA 0.16 0.13 0.48 -0.75 4.63 4.65 1i3uA1 ASP 95 HB2 0.11 -0.02 0.02 -0.04 2.71 2.79 1i3uA1 ASP 95 HB3 0.26 0.00 0.02 -0.04 2.70 2.94 1i3uA1 THR 96 H 0.07 0.19 -0.44 -0.55 8.28 7.56 1i3uA1 THR 96 HA 0.11 0.21 0.48 -0.75 4.39 4.44 1i3uA1 THR 96 HB 0.05 0.15 0.19 -0.04 4.32 4.67 1i3uA1 THR 96 HG23 0.04 0.00 -0.03 -0.04 1.22 1.20 1i3uA1 ALA 97 H 0.18 0.49 0.45 -0.55 8.40 8.98 1i3uA1 ALA 97 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 1i3uA1 ALA 97 HB3 -0.05 0.09 -0.18 -0.04 1.41 1.23 1i3uA1 VAL 98 H 0.01 0.53 0.26 -0.55 8.24 8.49 1i3uA1 VAL 98 HA 0.04 0.13 0.74 -0.75 4.13 4.28 1i3uA1 VAL 98 HB -0.31 0.01 -0.11 -0.04 2.12 1.67 1i3uA1 VAL 98 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 1i3uA1 VAL 98 HG23 0.10 0.07 0.09 -0.04 0.95 1.17 1i3uA1 TYR 99 H 0.23 0.72 0.40 -0.55 8.29 9.08 1i3uA1 TYR 99 HA 0.18 0.26 1.05 -0.75 4.56 5.29 1i3uA1 TYR 99 HB2 0.06 -0.03 0.14 -0.04 3.06 3.19 1i3uA1 TYR 99 HB3 0.25 0.01 0.03 -0.04 2.98 3.23 1i3uA1 TYR 99 HD2 0.03 0.04 -0.04 -0.04 7.15 7.13 1i3uA1 TYR 99 HE2 0.11 0.06 -0.04 -0.04 6.85 6.94 1i3uA1 TYR 100 H 0.50 0.80 0.35 -0.55 8.29 9.39 1i3uA1 TYR 100 HA 0.20 0.08 0.96 -0.75 4.56 5.04 1i3uA1 TYR 100 HB2 0.38 -0.06 -0.12 -0.04 3.06 3.23 1i3uA1 TYR 100 HB3 0.38 0.06 -0.04 -0.04 2.98 3.35 1i3uA1 TYR 100 HD2 0.11 0.06 -0.30 -0.04 7.15 6.98 1i3uA1 TYR 100 HE2 -0.03 0.11 -0.17 -0.04 6.85 6.71 1i3uA1 CYS 101 H 0.03 0.13 0.22 -0.55 8.50 8.33 1i3uA1 CYS 101 HA -0.70 0.41 1.05 -0.75 4.58 4.58 1i3uA1 CYS 101 HB2 -1.06 0.12 0.07 -0.04 2.97 2.06 1i3uA1 CYS 101 HB3 -1.93 -0.02 -0.07 -0.04 2.97 0.91 1i3uA1 ALA 102 H -0.71 0.51 0.33 -0.55 8.40 7.97 1i3uA1 ALA 102 HA -0.55 0.26 0.96 -0.75 4.34 4.25 1i3uA1 ALA 102 HB3 -1.91 -0.01 -0.07 -0.04 1.41 -0.63 1i3uA1 ALA 103 H -0.19 0.51 0.34 -0.55 8.40 8.51 1i3uA1 ALA 103 HA 0.32 0.40 1.03 -0.75 4.34 5.33 1i3uA1 ALA 103 HB3 -0.09 0.00 -0.08 -0.04 1.41 1.20 1i3uA1 LYS 104 H 0.14 0.68 0.41 -0.55 8.42 9.10 1i3uA1 LYS 104 HA 0.01 0.08 0.58 -0.75 4.32 4.24 1i3uA1 LYS 104 HB2 -0.41 -0.09 0.27 -0.04 1.87 1.60 1i3uA1 LYS 104 HB3 -0.45 0.02 0.10 -0.04 1.79 1.42 1i3uA1 LYS 104 HG2 -1.14 0.01 -0.17 -0.04 1.46 0.11 1i3uA1 LYS 104 HG3 -0.65 0.02 -0.18 -0.04 1.46 0.61 1i3uA1 LYS 104 HD2 -1.10 0.03 -0.10 -0.04 1.69 0.48 1i3uA1 LYS 104 HD3 -2.10 0.03 -0.32 -0.04 1.68 -0.76 1i3uA1 LYS 104 HE2 -1.37 -0.00 -0.39 -0.04 2.99 1.18 1i3uA1 LYS 104 HE3 -2.21 -0.05 -0.27 -0.04 2.99 0.43 1i3uA1 THR 105 H -0.11 0.10 0.25 -0.55 8.28 7.97 1i3uA1 THR 105 HA -0.09 0.21 1.14 -0.75 4.39 4.89 1i3uA1 THR 105 HB -0.11 0.03 0.19 -0.04 4.32 4.40 1i3uA1 THR 105 HG23 -0.13 0.06 -0.03 -0.04 1.22 1.07 1i3uA1 THR 106 H -0.29 -0.03 0.14 -0.55 8.28 7.55 1i3uA1 THR 106 HA -0.09 0.12 0.56 -0.75 4.39 4.23 1i3uA1 THR 106 HB -0.70 -0.09 0.09 -0.04 4.32 3.58 1i3uA1 THR 106 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1i3uA1 THR 107 H 0.05 0.13 0.12 -0.55 8.28 8.03 1i3uA1 THR 107 HA -0.18 0.21 0.74 -0.75 4.39 4.41 1i3uA1 THR 107 HB -0.09 -0.00 0.19 -0.04 4.32 4.38 1i3uA1 THR 107 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 1i3uA1 TRP 108 H -0.67 0.24 -0.28 -0.55 7.97 6.72 1i3uA1 TRP 108 HA -0.10 0.14 0.66 -0.75 4.62 4.57 1i3uA1 TRP 108 HB2 -0.07 -0.04 0.06 -0.04 3.23 3.14 1i3uA1 TRP 108 HB3 -0.08 0.09 -0.18 -0.04 3.23 3.02 1i3uA1 TRP 108 HD1 -0.09 -0.10 -0.09 -0.04 7.22 6.90 1i3uA1 TRP 108 HE1 -0.09 0.02 -0.00 -0.04 10.20 10.09 1i3uA1 TRP 108 HE3 -0.06 -0.07 -0.20 -0.04 7.59 7.22 1i3uA1 TRP 108 HZ2 -0.08 0.02 -0.02 -0.04 7.44 7.32 1i3uA1 TRP 108 HZ3 -0.04 -0.00 -0.06 -0.04 7.13 6.98 1i3uA1 TRP 108 HH2 -0.06 0.04 -0.04 -0.04 7.19 7.10 1i3uA1 GLY 109 H 0.23 0.15 0.09 -0.55 8.43 8.35 1i3uA1 GLY 109 HA2 0.14 -0.01 0.29 -0.51 4.01 3.92 1i3uA1 GLY 109 HA3 -0.21 0.15 0.33 -0.51 4.01 3.77 1i3uA1 GLY 110 H -0.10 0.06 -0.36 -0.55 8.43 7.48 1i3uA1 GLY 110 HA2 0.18 0.15 0.08 -0.51 4.01 3.91 1i3uA1 GLY 110 HA3 0.18 0.01 0.07 -0.51 4.01 3.77 1i3uA1 ASN 111 H -0.10 -0.03 -0.36 -0.55 8.53 7.49 1i3uA1 ASN 111 HA -0.32 0.05 0.27 -0.75 4.76 4.00 1i3uA1 ASN 111 HB2 -0.03 -0.05 -0.01 -0.04 2.88 2.74 1i3uA1 ASN 111 HB3 0.02 0.04 -0.07 -0.04 2.79 2.74 1i3uA1 ASN 111 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1i3uA1 ASN 111 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1i3uA1 ASP 112 H 0.17 0.16 -0.28 -0.55 8.40 7.91 1i3uA1 ASP 112 HA 0.24 0.15 0.60 -0.75 4.63 4.87 1i3uA1 ASP 112 HB2 0.14 -0.04 0.05 -0.04 2.71 2.82 1i3uA1 ASP 112 HB3 0.15 0.05 0.11 -0.04 2.70 2.97 1i3uA1 PRO 113 HA 0.32 0.11 0.34 -0.51 4.44 4.70 1i3uA1 PRO 113 HB2 -0.09 0.03 -0.03 -0.04 2.28 2.15 1i3uA1 PRO 113 HB3 -0.15 0.05 0.02 -0.04 2.02 1.90 1i3uA1 PRO 113 HG2 0.06 -0.04 0.07 -0.04 2.03 2.09 1i3uA1 PRO 113 HG3 0.05 0.11 0.13 -0.04 2.03 2.27 1i3uA1 PRO 113 HD2 0.21 -0.01 0.28 -0.04 3.68 4.12 1i3uA1 PRO 113 HD3 0.40 0.30 0.29 -0.04 3.65 4.60 1i3uA1 ASN 114 H 0.18 0.05 -0.32 -0.55 8.53 7.89 1i3uA1 ASN 114 HA 0.14 0.16 0.39 -0.75 4.76 4.69 1i3uA1 ASN 114 HB2 0.10 -0.06 -0.02 -0.04 2.88 2.86 1i3uA1 ASN 114 HB3 0.07 0.03 0.03 -0.04 2.79 2.88 1i3uA1 ASN 114 HD21 0.01 0.00 -0.00 -0.04 7.03 7.01 1i3uA1 ASN 114 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.73 1i3uA1 ASN 115 H 0.18 0.42 -0.52 -0.55 8.53 8.07 1i3uA1 ASN 115 HA -0.11 0.09 0.59 -0.75 4.76 4.57 1i3uA1 ASN 115 HB2 -0.26 0.32 0.01 -0.04 2.88 2.91 1i3uA1 ASN 115 HB3 -0.72 -0.08 0.01 -0.04 2.79 1.96 1i3uA1 ASN 115 HD21 0.18 -0.12 0.02 -0.04 7.03 7.07 1i3uA1 ASN 115 HD22 -0.02 0.46 0.18 -0.04 7.74 8.31 1i3uA1 TRP 116 H 0.34 0.38 -0.32 -0.55 7.97 7.82 1i3uA1 TRP 116 HA -0.25 0.01 0.67 -0.75 4.62 4.30 1i3uA1 TRP 116 HB2 -0.59 0.12 -0.00 -0.04 3.23 2.71 1i3uA1 TRP 116 HB3 -0.75 -0.04 -0.09 -0.04 3.23 2.31 1i3uA1 TRP 116 HD1 0.01 0.05 -0.05 -0.04 7.22 7.19 1i3uA1 TRP 116 HE1 0.31 0.49 -0.09 -0.04 10.20 10.86 1i3uA1 TRP 116 HE3 -0.33 -0.05 -0.57 -0.04 7.59 6.60 1i3uA1 TRP 116 HZ2 0.15 -0.10 -0.17 -0.04 7.44 7.29 1i3uA1 TRP 116 HZ3 -0.12 0.25 -0.38 -0.04 7.13 6.83 1i3uA1 TRP 116 HH2 0.02 -0.02 -0.47 -0.04 7.19 6.68 1i3uA1 ASN 117 H -0.13 0.27 0.35 -0.55 8.53 8.47 1i3uA1 ASN 117 HA -0.23 0.09 0.54 -0.75 4.76 4.40 1i3uA1 ASN 117 HB2 -0.20 0.06 0.22 -0.04 2.88 2.93 1i3uA1 ASN 117 HB3 -0.75 -0.02 0.05 -0.04 2.79 2.03 1i3uA1 ASN 117 HD21 -0.05 -0.12 0.12 -0.04 7.03 6.94 1i3uA1 ASN 117 HD22 0.10 0.04 0.06 -0.04 7.74 7.91 1i3uA1 TYR 118 H -0.11 0.29 0.27 -0.55 8.29 8.19 1i3uA1 TYR 118 HA 0.05 0.22 1.04 -0.75 4.56 5.12 1i3uA1 TYR 118 HB2 -0.20 -0.11 0.03 -0.04 3.06 2.74 1i3uA1 TYR 118 HB3 -0.08 0.08 0.13 -0.04 2.98 3.07 1i3uA1 TYR 118 HD2 -0.11 -0.06 -0.01 -0.04 7.15 6.93 1i3uA1 TYR 118 HE2 0.01 -0.08 -0.04 -0.04 6.85 6.70 1i3uA1 TRP 119 H 0.30 0.25 0.23 -0.55 7.97 8.19 1i3uA1 TRP 119 HA -0.06 0.21 1.09 -0.75 4.62 5.09 1i3uA1 TRP 119 HB2 -0.07 -0.01 0.02 -0.04 3.23 3.12 1i3uA1 TRP 119 HB3 -0.10 0.08 0.04 -0.04 3.23 3.21 1i3uA1 TRP 119 HD1 -0.10 0.03 -0.29 -0.04 7.22 6.82 1i3uA1 TRP 119 HE1 -0.11 0.22 -0.16 -0.04 10.20 10.11 1i3uA1 TRP 119 HE3 -0.28 -0.01 -0.17 -0.04 7.59 7.09 1i3uA1 TRP 119 HZ2 -0.37 0.28 0.05 -0.04 7.44 7.35 1i3uA1 TRP 119 HZ3 -0.64 -0.08 -0.27 -0.04 7.13 6.10 1i3uA1 TRP 119 HH2 -2.05 -0.04 -0.15 -0.04 7.19 4.91 1i3uA1 GLY 120 H 0.21 0.33 0.28 -0.55 8.43 8.71 1i3uA1 GLY 120 HA2 0.09 0.39 0.72 -0.51 4.01 4.70 1i3uA1 GLY 120 HA3 0.09 -0.16 0.28 -0.51 4.01 3.72 1i3uA1 GLN 121 H 0.09 0.15 0.28 -0.55 8.47 8.44 1i3uA1 GLN 121 HA 0.15 0.12 0.51 -0.75 4.36 4.38 1i3uA1 GLN 121 HB2 0.05 -0.03 0.22 -0.04 2.15 2.35 1i3uA1 GLN 121 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1i3uA1 GLN 121 HG2 0.05 0.02 0.13 -0.04 2.40 2.56 1i3uA1 GLN 121 HG3 0.04 -0.01 0.09 -0.04 2.39 2.46 1i3uA1 GLN 121 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1i3uA1 GLN 121 HE22 0.06 0.03 -0.00 -0.04 7.69 7.74 1i3uA1 GLY 122 H 0.07 -0.15 -0.14 -0.55 8.43 7.67 1i3uA1 GLY 122 HA2 -0.27 0.15 0.39 -0.51 4.01 3.77 1i3uA1 GLY 122 HA3 -0.58 0.19 0.68 -0.51 4.01 3.79 1i3uA1 THR 123 H -0.13 0.61 0.28 -0.55 8.28 8.49 1i3uA1 THR 123 HA -0.02 0.17 0.89 -0.75 4.39 4.67 1i3uA1 THR 123 HB 0.06 0.01 0.03 -0.04 4.32 4.38 1i3uA1 THR 123 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1i3uA1 GLN 124 H -0.01 0.15 0.12 -0.55 8.47 8.18 1i3uA1 GLN 124 HA 0.04 0.12 0.57 -0.75 4.36 4.33 1i3uA1 GLN 124 HB2 -0.00 0.04 0.04 -0.04 2.15 2.18 1i3uA1 GLN 124 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1i3uA1 GLN 124 HG2 0.01 -0.00 -0.12 -0.04 2.40 2.25 1i3uA1 GLN 124 HG3 0.02 -0.02 -0.42 -0.04 2.39 1.93 1i3uA1 GLN 124 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1i3uA1 GLN 124 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1i3uA1 VAL 125 H 0.11 0.49 0.22 -0.55 8.24 8.52 1i3uA1 VAL 125 HA -0.03 0.10 0.94 -0.75 4.13 4.38 1i3uA1 VAL 125 HB 0.15 0.15 0.23 -0.04 2.12 2.61 1i3uA1 VAL 125 HG13 -0.14 -0.00 -0.23 -0.04 0.97 0.56 1i3uA1 VAL 125 HG23 -0.30 -0.00 -0.14 -0.04 0.95 0.47 1i3uA1 THR 126 H -0.01 0.49 -0.03 -0.55 8.28 8.18 1i3uA1 THR 126 HA 0.03 0.12 0.99 -0.75 4.39 4.78 1i3uA1 THR 126 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 1i3uA1 THR 126 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1i3uA1 VAL 127 H 0.02 0.11 0.01 -0.55 8.24 7.83 1i3uA1 VAL 127 HA -0.00 0.65 0.81 -0.75 4.13 4.83 1i3uA1 VAL 127 HB -0.00 0.07 -0.43 -0.04 2.12 1.72 1i3uA1 VAL 127 HG13 0.03 0.02 -0.35 -0.04 0.97 0.64 1i3uA1 VAL 127 HG23 0.00 -0.01 -0.33 -0.04 0.95 0.57