============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 13 1.040 0.647 -8.493 26.874 -99.200 -91.000 TRP6 13 1.020 -0.642 -10.465 26.886 -99.200 -91.000 HIS 19 0.900 -10.510 -6.405 29.563 -99.200 -91.000 TYR 23 0.840 -10.626 -13.310 28.915 -99.200 -91.000 PHE 32 1.000 -7.317 -29.415 33.614 -99.200 -91.000 PHE 35 1.000 -3.432 -29.381 24.095 -99.200 -91.000 TYR 41 0.840 -0.848 -38.159 38.832 -99.200 -91.000 PHE 42 1.000 -3.627 -28.561 36.645 -99.200 -91.000 HIS 44 0.900 0.350 -28.411 39.542 -99.200 -91.000 PHE 45 1.000 -3.270 -23.499 39.301 -99.200 -91.000 HIS 49 0.900 -11.799 -28.540 48.935 -99.200 -91.000 HIS 57 0.900 -1.071 -19.937 37.336 -99.200 -91.000 HIS 71 0.900 11.451 -4.601 31.614 -99.200 -91.000 HIS 86 0.900 5.388 -21.798 36.732 -99.200 -91.000 HIS 88 0.900 14.559 -26.546 36.849 -99.200 -91.000 PHE 97 1.000 5.655 -21.615 31.869 -99.200 -91.000 HIS 102 0.900 -2.576 -23.692 21.652 -99.200 -91.000 HIS 111 0.900 -13.656 -14.311 26.572 -99.200 -91.000 PHE 116 1.000 -5.230 -13.608 19.662 -99.200 -91.000 HIS 121 0.900 -1.805 -17.709 17.219 -99.200 -91.000 PHE 127 1.000 7.301 -12.763 25.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ia3D1 LEU 2 HA 0.02 -0.12 0.19 -0.75 4.35 3.68 3ia3D1 LEU 2 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 3ia3D1 LEU 2 HB3 0.04 0.01 -0.01 -0.04 1.64 1.64 3ia3D1 LEU 2 HG 0.05 -0.03 -0.21 -0.04 1.64 1.41 3ia3D1 LEU 2 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.84 3ia3D1 LEU 2 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 3ia3D1 SER 3 H 0.02 0.02 0.10 -0.55 8.46 8.05 3ia3D1 SER 3 HA 0.01 0.27 0.54 -0.75 4.49 4.56 3ia3D1 SER 3 HB2 0.01 0.05 0.18 -0.04 3.95 4.15 3ia3D1 SER 3 HB3 0.01 0.12 0.15 -0.04 3.93 4.16 3ia3D1 PRO 4 HA 0.00 0.16 0.44 -0.51 4.44 4.53 3ia3D1 PRO 4 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 3ia3D1 PRO 4 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 3ia3D1 PRO 4 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 3ia3D1 PRO 4 HG3 0.00 0.14 0.07 -0.04 2.03 2.20 3ia3D1 PRO 4 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 3ia3D1 PRO 4 HD3 0.01 0.28 0.25 -0.04 3.65 4.14 3ia3D1 ALA 5 H 0.00 0.08 -0.33 -0.55 8.40 7.61 3ia3D1 ALA 5 HA -0.00 0.15 0.58 -0.75 4.34 4.32 3ia3D1 ALA 5 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3ia3D1 ASP 6 H 0.01 0.03 -0.11 -0.55 8.40 7.78 3ia3D1 ASP 6 HA 0.01 0.00 0.36 -0.75 4.63 4.25 3ia3D1 ASP 6 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 3ia3D1 ASP 6 HB3 0.03 0.10 -0.01 -0.04 2.70 2.78 3ia3D1 LYS 7 H 0.00 0.04 -1.00 -0.55 8.42 6.90 3ia3D1 LYS 7 HA -0.02 0.13 0.59 -0.75 4.32 4.26 3ia3D1 LYS 7 HB2 -0.00 0.07 0.06 -0.04 1.87 1.95 3ia3D1 LYS 7 HB3 -0.02 -0.03 -0.05 -0.04 1.79 1.65 3ia3D1 LYS 7 HG2 0.02 0.01 -0.15 -0.04 1.46 1.30 3ia3D1 LYS 7 HG3 0.02 0.21 -0.26 -0.04 1.46 1.39 3ia3D1 LYS 7 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 3ia3D1 LYS 7 HD3 0.01 -0.08 -0.13 -0.04 1.68 1.43 3ia3D1 LYS 7 HE2 0.03 0.06 -0.18 -0.04 2.99 2.87 3ia3D1 LYS 7 HE3 0.02 0.15 -0.19 -0.04 2.99 2.92 3ia3D1 THR 8 H -0.01 0.34 -0.07 -0.55 8.28 7.99 3ia3D1 THR 8 HA -0.02 0.10 0.55 -0.75 4.39 4.27 3ia3D1 THR 8 HB -0.01 -0.04 -0.01 -0.04 4.32 4.23 3ia3D1 THR 8 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.22 3ia3D1 ASN 9 H -0.01 0.51 -0.15 -0.55 8.53 8.34 3ia3D1 ASN 9 HA -0.00 0.04 0.37 -0.75 4.76 4.42 3ia3D1 ASN 9 HB2 0.00 0.03 0.12 -0.04 2.88 2.99 3ia3D1 ASN 9 HB3 -0.00 -0.04 -0.01 -0.04 2.79 2.70 3ia3D1 ASN 9 HD21 0.00 -0.04 -0.16 -0.04 7.03 6.79 3ia3D1 ASN 9 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.53 3ia3D1 VAL 10 H -0.01 0.41 -0.09 -0.55 8.24 8.00 3ia3D1 VAL 10 HA 0.01 -0.06 0.26 -0.75 4.13 3.58 3ia3D1 VAL 10 HB -0.12 0.11 0.10 -0.04 2.12 2.17 3ia3D1 VAL 10 HG13 -0.37 0.00 -0.17 -0.04 0.97 0.38 3ia3D1 VAL 10 HG23 0.04 -0.03 -0.07 -0.04 0.95 0.85 3ia3D1 LYS 11 H -0.06 0.38 -0.46 -0.55 8.42 7.73 3ia3D1 LYS 11 HA -0.05 0.03 0.26 -0.75 4.32 3.81 3ia3D1 LYS 11 HB2 -0.03 0.13 0.17 -0.04 1.87 2.09 3ia3D1 LYS 11 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.63 3ia3D1 LYS 11 HG2 -0.07 0.00 0.00 -0.04 1.46 1.35 3ia3D1 LYS 11 HG3 -0.08 0.09 0.08 -0.04 1.46 1.51 3ia3D1 LYS 11 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 3ia3D1 LYS 11 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 3ia3D1 LYS 11 HE2 -0.08 0.06 0.07 -0.04 2.99 2.99 3ia3D1 LYS 11 HE3 -0.07 -0.09 0.00 -0.04 2.99 2.79 3ia3D1 ALA 12 H 0.00 0.48 -0.29 -0.55 8.40 8.05 3ia3D1 ALA 12 HA 0.01 0.07 0.66 -0.75 4.34 4.33 3ia3D1 ALA 12 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3ia3D1 ALA 13 H 0.03 0.68 0.10 -0.55 8.40 8.67 3ia3D1 ALA 13 HA 0.03 -0.05 0.39 -0.75 4.34 3.96 3ia3D1 ALA 13 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 3ia3D1 TRP 14 H 0.23 0.58 -0.39 -0.55 7.97 7.84 3ia3D1 TRP 14 HA 0.03 0.02 0.45 -0.75 4.62 4.36 3ia3D1 TRP 14 HB2 -0.06 -0.00 -0.02 -0.04 3.23 3.11 3ia3D1 TRP 14 HB3 -0.06 0.15 -0.06 -0.04 3.23 3.21 3ia3D1 TRP 14 HD1 -0.04 0.06 -0.09 -0.04 7.22 7.11 3ia3D1 TRP 14 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 3ia3D1 TRP 14 HE3 0.08 0.00 -0.11 -0.04 7.59 7.52 3ia3D1 TRP 14 HZ2 0.02 0.04 0.06 -0.04 7.44 7.52 3ia3D1 TRP 14 HZ3 0.11 0.02 -0.10 -0.04 7.13 7.11 3ia3D1 TRP 14 HH2 0.05 -0.03 -0.04 -0.04 7.19 7.13 3ia3D1 GLY 15 H 0.06 0.26 -0.36 -0.55 8.43 7.84 3ia3D1 GLY 15 HA2 -0.10 0.03 0.39 -0.51 4.01 3.82 3ia3D1 GLY 15 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 3ia3D1 LYS 16 H -0.05 0.38 -0.14 -0.55 8.42 8.06 3ia3D1 LYS 16 HA -0.07 0.05 0.44 -0.75 4.32 3.98 3ia3D1 LYS 16 HB2 -0.01 -0.05 0.19 -0.04 1.87 1.95 3ia3D1 LYS 16 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 3ia3D1 LYS 16 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.39 3ia3D1 LYS 16 HG3 -0.01 0.15 0.05 -0.04 1.46 1.61 3ia3D1 LYS 16 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 3ia3D1 LYS 16 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3ia3D1 LYS 16 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 3ia3D1 LYS 16 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 3ia3D1 VAL 17 H -0.04 0.31 0.01 -0.55 8.24 7.97 3ia3D1 VAL 17 HA -0.03 0.03 0.38 -0.75 4.13 3.75 3ia3D1 VAL 17 HB 0.11 0.26 0.13 -0.04 2.12 2.58 3ia3D1 VAL 17 HG13 0.30 -0.01 -0.11 -0.04 0.97 1.10 3ia3D1 VAL 17 HG23 0.24 -0.03 -0.06 -0.04 0.95 1.05 3ia3D1 GLY 18 H -0.60 0.47 -0.44 -0.55 8.43 7.31 3ia3D1 GLY 18 HA2 -0.94 0.07 0.64 -0.51 4.01 3.27 3ia3D1 GLY 18 HA3 -2.22 0.11 0.33 -0.51 4.01 1.72 3ia3D1 ALA 19 H -0.40 0.29 -0.18 -0.55 8.40 7.56 3ia3D1 ALA 19 HA -0.31 0.12 0.46 -0.75 4.34 3.85 3ia3D1 ALA 19 HB3 -0.47 0.02 0.10 -0.04 1.41 1.02 3ia3D1 HIS 20 H -0.30 0.19 -0.12 -0.55 8.41 7.62 3ia3D1 HIS 20 HA -0.19 0.21 0.80 -0.75 4.63 4.69 3ia3D1 HIS 20 HB2 -0.15 0.08 -0.00 -0.04 3.26 3.15 3ia3D1 HIS 20 HB3 -0.40 -0.05 0.12 -0.04 3.20 2.83 3ia3D1 HIS 20 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.95 3ia3D1 HIS 20 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.62 3ia3D1 ALA 21 H -0.16 0.31 -0.41 -0.55 8.40 7.59 3ia3D1 ALA 21 HA 0.12 0.06 0.29 -0.75 4.34 4.05 3ia3D1 ALA 21 HB3 0.15 0.04 0.06 -0.04 1.41 1.62 3ia3D1 GLY 22 H -0.04 0.19 -0.45 -0.55 8.43 7.58 3ia3D1 GLY 22 HA2 -0.01 0.16 0.13 -0.51 4.01 3.79 3ia3D1 GLY 22 HA3 -0.03 0.03 0.22 -0.51 4.01 3.71 3ia3D1 GLU 23 H -0.34 0.74 -0.24 -0.55 8.60 8.22 3ia3D1 GLU 23 HA -0.15 0.12 0.71 -0.75 4.29 4.22 3ia3D1 GLU 23 HB2 -0.73 0.09 0.03 -0.04 2.09 1.44 3ia3D1 GLU 23 HB3 -0.26 -0.04 0.12 -0.04 1.99 1.77 3ia3D1 GLU 23 HG2 -0.14 -0.02 -0.00 -0.04 2.34 2.14 3ia3D1 GLU 23 HG3 -0.19 -0.03 0.01 -0.04 2.34 2.09 3ia3D1 TYR 24 H -0.27 0.41 -0.22 -0.55 8.29 7.66 3ia3D1 TYR 24 HA -0.08 0.09 0.65 -0.75 4.56 4.47 3ia3D1 TYR 24 HB2 -0.05 0.17 0.09 -0.04 3.06 3.22 3ia3D1 TYR 24 HB3 -0.07 -0.09 0.14 -0.04 2.98 2.92 3ia3D1 TYR 24 HD2 -0.19 0.01 -0.12 -0.04 7.15 6.81 3ia3D1 TYR 24 HE2 -0.38 -0.01 -0.11 -0.04 6.85 6.32 3ia3D1 GLY 25 H -0.00 0.22 -0.74 -0.55 8.43 7.36 3ia3D1 GLY 25 HA2 0.04 0.09 0.33 -0.51 4.01 3.96 3ia3D1 GLY 25 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 3ia3D1 ALA 26 H 0.00 0.15 -0.03 -0.55 8.40 7.98 3ia3D1 ALA 26 HA 0.01 0.01 0.22 -0.75 4.34 3.82 3ia3D1 ALA 26 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 3ia3D1 GLU 27 H 0.07 0.08 -0.44 -0.55 8.60 7.77 3ia3D1 GLU 27 HA 0.05 0.01 0.31 -0.75 4.29 3.90 3ia3D1 GLU 27 HB2 0.10 -0.01 0.06 -0.04 2.09 2.20 3ia3D1 GLU 27 HB3 0.08 0.10 0.11 -0.04 1.99 2.23 3ia3D1 GLU 27 HG2 0.02 -0.00 -0.25 -0.04 2.34 2.06 3ia3D1 GLU 27 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.27 3ia3D1 ALA 28 H 0.05 0.56 0.03 -0.55 8.40 8.49 3ia3D1 ALA 28 HA 0.00 -0.03 0.26 -0.75 4.34 3.81 3ia3D1 ALA 28 HB3 0.02 0.03 -0.04 -0.04 1.41 1.37 3ia3D1 LEU 29 H 0.00 0.47 -0.35 -0.55 8.37 7.95 3ia3D1 LEU 29 HA -0.18 0.00 0.37 -0.75 4.35 3.79 3ia3D1 LEU 29 HB2 -0.00 0.06 0.02 -0.04 1.64 1.68 3ia3D1 LEU 29 HB3 0.01 0.06 0.00 -0.04 1.64 1.67 3ia3D1 LEU 29 HG 0.19 -0.03 -0.05 -0.04 1.64 1.70 3ia3D1 LEU 29 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3ia3D1 LEU 29 HD23 -0.52 -0.01 0.02 -0.04 0.89 0.34 3ia3D1 GLU 30 H 0.03 0.51 -0.06 -0.55 8.60 8.54 3ia3D1 GLU 30 HA 0.30 0.01 0.41 -0.75 4.29 4.25 3ia3D1 GLU 30 HB2 0.06 0.20 0.22 -0.04 2.09 2.53 3ia3D1 GLU 30 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.95 3ia3D1 GLU 30 HG2 0.11 0.04 0.01 -0.04 2.34 2.46 3ia3D1 GLU 30 HG3 0.07 -0.04 -0.02 -0.04 2.34 2.31 3ia3D1 ARG 31 H 0.02 0.56 -0.13 -0.55 8.46 8.36 3ia3D1 ARG 31 HA 0.03 0.00 0.35 -0.75 4.34 3.97 3ia3D1 ARG 31 HB2 0.00 0.00 -0.03 -0.04 1.90 1.84 3ia3D1 ARG 31 HB3 0.00 0.09 0.04 -0.04 1.80 1.89 3ia3D1 ARG 31 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.58 3ia3D1 ARG 31 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 3ia3D1 ARG 31 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 3ia3D1 ARG 31 HD3 -0.04 -0.01 -0.09 -0.04 3.22 3.03 3ia3D1 MET 32 H -0.05 0.55 -0.38 -0.55 8.47 8.04 3ia3D1 MET 32 HA 0.27 0.01 0.51 -0.75 4.52 4.55 3ia3D1 MET 32 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 3ia3D1 MET 32 HB3 -0.26 0.19 0.10 -0.04 2.03 2.02 3ia3D1 MET 32 HG2 0.01 0.02 -0.16 -0.04 2.63 2.47 3ia3D1 MET 32 HG3 0.04 -0.08 -0.02 -0.04 2.56 2.46 3ia3D1 MET 32 HE3 -0.16 -0.00 -0.06 -0.04 2.10 1.83 3ia3D1 PHE 33 H 0.02 0.41 -0.28 -0.55 8.34 7.94 3ia3D1 PHE 33 HA 0.04 0.08 0.36 -0.75 4.62 4.35 3ia3D1 PHE 33 HB2 -0.03 0.15 0.12 -0.04 3.15 3.35 3ia3D1 PHE 33 HB3 -0.02 -0.05 -0.05 -0.04 3.06 2.89 3ia3D1 PHE 33 HD2 -0.07 -0.07 -0.21 -0.04 7.28 6.89 3ia3D1 PHE 33 HE2 -0.30 0.07 -0.07 -0.04 7.38 7.03 3ia3D1 PHE 33 HZ -1.75 -0.03 -0.03 -0.04 7.32 5.48 3ia3D1 LEU 34 H 0.12 0.28 -0.29 -0.55 8.37 7.93 3ia3D1 LEU 34 HA 0.05 0.12 0.59 -0.75 4.35 4.36 3ia3D1 LEU 34 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 3ia3D1 LEU 34 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 3ia3D1 LEU 34 HG 0.06 0.21 -0.01 -0.04 1.64 1.86 3ia3D1 LEU 34 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3ia3D1 LEU 34 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 3ia3D1 SER 35 H -0.02 0.44 -0.07 -0.55 8.46 8.27 3ia3D1 SER 35 HA -0.26 0.05 0.42 -0.75 4.49 3.94 3ia3D1 SER 35 HB2 -0.26 0.04 0.10 -0.04 3.95 3.79 3ia3D1 SER 35 HB3 -0.81 -0.06 0.04 -0.04 3.93 3.06 3ia3D1 PHE 36 H 0.08 0.30 -0.63 -0.55 8.34 7.53 3ia3D1 PHE 36 HA 0.05 0.15 0.80 -0.75 4.62 4.87 3ia3D1 PHE 36 HB2 0.05 0.16 0.22 -0.04 3.15 3.54 3ia3D1 PHE 36 HB3 0.06 -0.12 0.10 -0.04 3.06 3.06 3ia3D1 PHE 36 HD2 0.04 0.06 0.02 -0.04 7.28 7.35 3ia3D1 PHE 36 HE2 0.10 -0.01 -0.05 -0.04 7.38 7.38 3ia3D1 PHE 36 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 3ia3D1 PRO 37 HA 0.12 0.29 0.43 -0.51 4.44 4.77 3ia3D1 PRO 37 HB2 0.05 -0.06 0.01 -0.04 2.28 2.25 3ia3D1 PRO 37 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 3ia3D1 PRO 37 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 3ia3D1 PRO 37 HG3 0.02 0.20 0.07 -0.04 2.03 2.28 3ia3D1 PRO 37 HD2 0.04 0.02 0.06 -0.04 3.68 3.76 3ia3D1 PRO 37 HD3 -0.04 0.30 -0.62 -0.04 3.65 3.25 3ia3D1 THR 38 H 0.15 0.12 -0.43 -0.55 8.28 7.57 3ia3D1 THR 38 HA 0.10 0.08 0.51 -0.75 4.39 4.32 3ia3D1 THR 38 HB 0.11 0.00 -0.05 -0.04 4.32 4.34 3ia3D1 THR 38 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 3ia3D1 THR 39 H 0.22 0.76 -0.12 -0.55 8.28 8.60 3ia3D1 THR 39 HA 0.21 0.01 0.48 -0.75 4.39 4.34 3ia3D1 THR 39 HB 0.15 -0.08 0.11 -0.04 4.32 4.47 3ia3D1 THR 39 HG23 0.08 -0.05 0.01 -0.04 1.22 1.22 3ia3D1 LYS 40 H 0.21 0.25 -0.63 -0.55 8.42 7.71 3ia3D1 LYS 40 HA 0.35 0.21 0.89 -0.75 4.32 5.02 3ia3D1 LYS 40 HB2 0.20 -0.03 -0.05 -0.04 1.87 1.94 3ia3D1 LYS 40 HB3 0.01 0.14 0.04 -0.04 1.79 1.94 3ia3D1 LYS 40 HG2 -0.25 0.02 -0.14 -0.04 1.46 1.05 3ia3D1 LYS 40 HG3 -1.05 -0.02 0.01 -0.04 1.46 0.36 3ia3D1 LYS 40 HD2 -0.44 -0.01 -0.05 -0.04 1.69 1.15 3ia3D1 LYS 40 HD3 -0.19 0.01 -0.05 -0.04 1.68 1.41 3ia3D1 LYS 40 HE2 -0.26 0.00 -0.05 -0.04 2.99 2.65 3ia3D1 LYS 40 HE3 -0.59 -0.02 -0.04 -0.04 2.99 2.30 3ia3D1 THR 41 H 0.09 0.16 0.02 -0.55 8.28 8.00 3ia3D1 THR 41 HA -0.06 0.03 0.32 -0.75 4.39 3.93 3ia3D1 THR 41 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 3ia3D1 THR 41 HG23 -0.14 -0.01 0.03 -0.04 1.22 1.05 3ia3D1 TYR 42 H 0.21 -0.03 -0.76 -0.55 8.29 7.16 3ia3D1 TYR 42 HA 0.05 0.21 0.92 -0.75 4.56 4.98 3ia3D1 TYR 42 HB2 0.08 -0.02 0.07 -0.04 3.06 3.15 3ia3D1 TYR 42 HB3 0.03 -0.18 0.19 -0.04 2.98 2.99 3ia3D1 TYR 42 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.08 3ia3D1 TYR 42 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.79 3ia3D1 PHE 43 H 0.31 0.04 0.10 -0.55 8.34 8.24 3ia3D1 PHE 43 HA 0.11 -0.03 0.42 -0.75 4.62 4.36 3ia3D1 PHE 43 HB2 0.30 0.07 -0.22 -0.04 3.15 3.26 3ia3D1 PHE 43 HB3 0.17 0.17 0.34 -0.04 3.06 3.70 3ia3D1 PHE 43 HD2 0.25 0.09 0.08 -0.04 7.28 7.66 3ia3D1 PHE 43 HE2 0.20 -0.04 -0.09 -0.04 7.38 7.42 3ia3D1 PHE 43 HZ 0.21 -0.03 -0.07 -0.04 7.32 7.38 3ia3D1 PRO 44 HA -0.11 0.13 0.42 -0.51 4.44 4.37 3ia3D1 PRO 44 HB2 -0.28 0.02 0.09 -0.04 2.28 2.07 3ia3D1 PRO 44 HB3 -0.17 0.02 0.09 -0.04 2.02 1.92 3ia3D1 PRO 44 HG2 -1.14 0.08 0.04 -0.04 2.03 0.97 3ia3D1 PRO 44 HG3 -0.37 0.07 0.09 -0.04 2.03 1.77 3ia3D1 PRO 44 HD2 -0.51 0.06 0.26 -0.04 3.68 3.45 3ia3D1 PRO 44 HD3 -0.15 0.05 0.13 -0.04 3.65 3.64 3ia3D1 HIS 45 H -0.96 0.03 -0.54 -0.55 8.41 6.39 3ia3D1 HIS 45 HA -0.28 0.15 0.57 -0.75 4.63 4.32 3ia3D1 HIS 45 HB2 -1.36 0.02 -0.06 -0.04 3.26 1.83 3ia3D1 HIS 45 HB3 -1.01 -0.04 0.09 -0.04 3.20 2.20 3ia3D1 HIS 45 HD2 -0.33 0.03 -0.04 -0.04 6.97 6.59 3ia3D1 HIS 45 HE1 -0.30 -0.07 0.14 -0.04 7.75 7.48 3ia3D1 PHE 46 H -0.13 0.17 0.09 -0.55 8.34 7.92 3ia3D1 PHE 46 HA 0.08 0.01 0.27 -0.75 4.62 4.23 3ia3D1 PHE 46 HB2 0.26 0.16 -0.23 -0.04 3.15 3.30 3ia3D1 PHE 46 HB3 0.14 -0.14 -0.02 -0.04 3.06 3.00 3ia3D1 PHE 46 HD2 0.26 0.03 -0.11 -0.04 7.28 7.42 3ia3D1 PHE 46 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.31 3ia3D1 PHE 46 HZ -1.16 0.04 -0.07 -0.04 7.32 6.09 3ia3D1 ASP 47 H 0.11 0.23 -0.77 -0.55 8.40 7.42 3ia3D1 ASP 47 HA 0.07 0.07 0.28 -0.75 4.63 4.29 3ia3D1 ASP 47 HB2 0.02 0.02 -0.03 -0.04 2.71 2.69 3ia3D1 ASP 47 HB3 0.08 0.05 -0.07 -0.04 2.70 2.72 3ia3D1 LEU 48 H 0.21 0.29 -0.09 -0.55 8.37 8.22 3ia3D1 LEU 48 HA 0.18 0.14 0.32 -0.75 4.35 4.24 3ia3D1 LEU 48 HB2 0.15 0.03 0.09 -0.04 1.64 1.87 3ia3D1 LEU 48 HB3 0.12 -0.01 -0.08 -0.04 1.64 1.63 3ia3D1 LEU 48 HG 0.41 0.09 -0.05 -0.04 1.64 2.05 3ia3D1 LEU 48 HD13 0.29 0.03 -0.02 -0.04 0.93 1.18 3ia3D1 LEU 48 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.03 3ia3D1 SER 49 H 0.12 0.14 -0.08 -0.55 8.46 8.10 3ia3D1 SER 49 HA 0.08 0.06 0.36 -0.75 4.49 4.23 3ia3D1 SER 49 HB2 0.11 0.02 0.08 -0.04 3.95 4.12 3ia3D1 SER 49 HB3 0.09 0.03 0.09 -0.04 3.93 4.10 3ia3D1 HIS 50 H 0.24 0.29 -0.64 -0.55 8.41 7.75 3ia3D1 HIS 50 HA 0.03 0.17 0.86 -0.75 4.63 4.94 3ia3D1 HIS 50 HB2 0.05 0.13 0.07 -0.04 3.26 3.48 3ia3D1 HIS 50 HB3 0.04 -0.05 0.16 -0.04 3.20 3.31 3ia3D1 HIS 50 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 3ia3D1 HIS 50 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 3ia3D1 GLY 51 H 0.11 0.65 -0.04 -0.55 8.43 8.61 3ia3D1 GLY 51 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 3ia3D1 GLY 51 HA3 0.07 0.21 1.07 -0.51 4.01 4.85 3ia3D1 SER 52 H 0.04 0.20 0.14 -0.55 8.46 8.30 3ia3D1 SER 52 HA 0.05 0.11 0.48 -0.75 4.49 4.39 3ia3D1 SER 52 HB2 0.02 -0.05 0.21 -0.04 3.95 4.09 3ia3D1 SER 52 HB3 0.04 0.07 0.12 -0.04 3.93 4.12 3ia3D1 ALA 53 H 0.05 0.26 -0.76 -0.55 8.40 7.41 3ia3D1 ALA 53 HA 0.02 0.10 0.47 -0.75 4.34 4.17 3ia3D1 ALA 53 HB3 0.04 0.03 0.06 -0.04 1.41 1.51 3ia3D1 GLN 54 H 0.07 0.32 0.05 -0.55 8.47 8.37 3ia3D1 GLN 54 HA 0.05 0.07 0.41 -0.75 4.36 4.14 3ia3D1 GLN 54 HB2 0.18 0.28 0.13 -0.04 2.15 2.69 3ia3D1 GLN 54 HB3 0.23 -0.06 0.03 -0.04 2.02 2.18 3ia3D1 GLN 54 HG2 0.10 -0.02 0.02 -0.04 2.40 2.45 3ia3D1 GLN 54 HG3 0.10 0.05 0.04 -0.04 2.39 2.54 3ia3D1 GLN 54 HE21 0.07 -0.00 -0.07 -0.04 6.97 6.92 3ia3D1 GLN 54 HE22 0.07 0.02 -0.04 -0.04 7.69 7.69 3ia3D1 VAL 55 H -0.03 0.18 -0.30 -0.55 8.24 7.54 3ia3D1 VAL 55 HA -0.81 0.11 0.47 -0.75 4.13 3.14 3ia3D1 VAL 55 HB -0.11 0.06 -0.00 -0.04 2.12 2.03 3ia3D1 VAL 55 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 3ia3D1 VAL 55 HG23 -0.17 -0.00 -0.15 -0.04 0.95 0.58 3ia3D1 LYS 56 H -0.04 0.45 -0.27 -0.55 8.42 8.00 3ia3D1 LYS 56 HA -0.03 -0.13 0.60 -0.75 4.32 4.01 3ia3D1 LYS 56 HB2 -0.01 0.45 0.31 -0.04 1.87 2.58 3ia3D1 LYS 56 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 3ia3D1 LYS 56 HG2 -0.02 0.03 0.15 -0.04 1.46 1.58 3ia3D1 LYS 56 HG3 -0.01 -0.21 0.13 -0.04 1.46 1.33 3ia3D1 LYS 56 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 3ia3D1 LYS 56 HD3 0.00 0.04 0.07 -0.04 1.68 1.75 3ia3D1 LYS 56 HE2 -0.02 0.02 0.07 -0.04 2.99 3.02 3ia3D1 LYS 56 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 3ia3D1 GLY 57 H -0.02 0.47 -0.12 -0.55 8.43 8.21 3ia3D1 GLY 57 HA2 -0.01 0.05 0.46 -0.51 4.01 3.99 3ia3D1 GLY 57 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 3ia3D1 HIS 58 H -0.01 0.55 -0.11 -0.55 8.41 8.29 3ia3D1 HIS 58 HA -0.00 -0.01 0.35 -0.75 4.63 4.21 3ia3D1 HIS 58 HB2 -0.18 0.06 0.12 -0.04 3.26 3.22 3ia3D1 HIS 58 HB3 -0.44 0.09 0.06 -0.04 3.20 2.87 3ia3D1 HIS 58 HD2 -0.06 0.04 -0.30 -0.04 6.97 6.60 3ia3D1 HIS 58 HE1 0.32 0.02 -0.07 -0.04 7.75 7.97 3ia3D1 GLY 59 H -0.02 0.27 -0.75 -0.55 8.43 7.39 3ia3D1 GLY 59 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 3ia3D1 GLY 59 HA3 -0.01 0.04 0.36 -0.51 4.01 3.88 3ia3D1 LYS 60 H -0.04 0.40 0.02 -0.55 8.42 8.26 3ia3D1 LYS 60 HA -0.01 -0.08 0.50 -0.75 4.32 3.97 3ia3D1 LYS 60 HB2 -0.02 0.19 0.27 -0.04 1.87 2.27 3ia3D1 LYS 60 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.68 3ia3D1 LYS 60 HG2 -0.03 0.14 0.10 -0.04 1.46 1.63 3ia3D1 LYS 60 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 3ia3D1 LYS 60 HD2 -0.01 -0.11 0.07 -0.04 1.69 1.59 3ia3D1 LYS 60 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 3ia3D1 LYS 60 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3ia3D1 LYS 60 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 3ia3D1 LYS 61 H -0.07 0.48 -0.08 -0.55 8.42 8.20 3ia3D1 LYS 61 HA -0.03 -0.02 0.32 -0.75 4.32 3.83 3ia3D1 LYS 61 HB2 -0.23 0.15 0.10 -0.04 1.87 1.85 3ia3D1 LYS 61 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 3ia3D1 LYS 61 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3ia3D1 LYS 61 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.35 3ia3D1 LYS 61 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 3ia3D1 LYS 61 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 3ia3D1 LYS 61 HE2 0.10 -0.03 -0.09 -0.04 2.99 2.92 3ia3D1 LYS 61 HE3 0.11 0.00 -0.03 -0.04 2.99 3.03 3ia3D1 VAL 62 H -0.18 0.53 -0.46 -0.55 8.24 7.59 3ia3D1 VAL 62 HA -0.12 0.03 0.56 -0.75 4.13 3.86 3ia3D1 VAL 62 HB -0.08 0.22 0.17 -0.04 2.12 2.39 3ia3D1 VAL 62 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 3ia3D1 VAL 62 HG23 -0.33 0.03 -0.03 -0.04 0.95 0.58 3ia3D1 ALA 63 H 0.01 0.57 0.07 -0.55 8.40 8.51 3ia3D1 ALA 63 HA 0.25 0.03 0.40 -0.75 4.34 4.26 3ia3D1 ALA 63 HB3 0.14 0.03 -0.06 -0.04 1.41 1.48 3ia3D1 ASP 64 H 0.04 0.71 -0.13 -0.55 8.40 8.47 3ia3D1 ASP 64 HA 0.10 0.07 0.59 -0.75 4.63 4.64 3ia3D1 ASP 64 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 3ia3D1 ASP 64 HB3 0.04 -0.04 -0.00 -0.04 2.70 2.65 3ia3D1 ALA 65 H 0.01 0.38 -0.29 -0.55 8.40 7.95 3ia3D1 ALA 65 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 3ia3D1 ALA 65 HB3 0.00 0.07 0.17 -0.04 1.41 1.61 3ia3D1 LEU 66 H -0.04 0.56 -0.20 -0.55 8.37 8.15 3ia3D1 LEU 66 HA -0.10 0.02 0.38 -0.75 4.35 3.90 3ia3D1 LEU 66 HB2 -0.35 0.06 0.07 -0.04 1.64 1.37 3ia3D1 LEU 66 HB3 -1.01 -0.03 -0.09 -0.04 1.64 0.46 3ia3D1 LEU 66 HG -0.15 0.10 -0.01 -0.04 1.64 1.54 3ia3D1 LEU 66 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.45 3ia3D1 LEU 66 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 3ia3D1 THR 67 H 0.10 0.44 -0.27 -0.55 8.28 8.00 3ia3D1 THR 67 HA 0.30 0.02 0.36 -0.75 4.39 4.31 3ia3D1 THR 67 HB 0.18 0.07 0.23 -0.04 4.32 4.76 3ia3D1 THR 67 HG23 0.18 -0.02 -0.11 -0.04 1.22 1.22 3ia3D1 ASN 68 H 0.06 0.57 -0.22 -0.55 8.53 8.39 3ia3D1 ASN 68 HA 0.13 0.02 0.44 -0.75 4.76 4.59 3ia3D1 ASN 68 HB2 0.06 -0.04 0.05 -0.04 2.88 2.91 3ia3D1 ASN 68 HB3 0.04 0.16 0.14 -0.04 2.79 3.08 3ia3D1 ASN 68 HD21 -0.15 -0.03 -0.08 -0.04 7.03 6.74 3ia3D1 ASN 68 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.72 3ia3D1 ALA 69 H 0.03 0.71 0.05 -0.55 8.40 8.65 3ia3D1 ALA 69 HA 0.10 -0.02 0.29 -0.75 4.34 3.95 3ia3D1 ALA 69 HB3 0.14 -0.00 -0.01 -0.04 1.41 1.50 3ia3D1 VAL 70 H -0.11 0.58 -0.55 -0.55 8.24 7.60 3ia3D1 VAL 70 HA -0.62 0.02 0.54 -0.75 4.13 3.31 3ia3D1 VAL 70 HB -0.41 0.35 0.13 -0.04 2.12 2.15 3ia3D1 VAL 70 HG13 -0.14 -0.03 -0.22 -0.04 0.97 0.54 3ia3D1 VAL 70 HG23 -1.00 -0.05 -0.07 -0.04 0.95 -0.22 3ia3D1 ALA 71 H -0.02 0.59 0.04 -0.55 8.40 8.47 3ia3D1 ALA 71 HA -0.07 -0.02 0.43 -0.75 4.34 3.93 3ia3D1 ALA 71 HB3 0.01 0.00 0.16 -0.04 1.41 1.55 3ia3D1 HIS 72 H 0.08 0.28 -0.98 -0.55 8.41 7.24 3ia3D1 HIS 72 HA -0.01 0.09 0.86 -0.75 4.63 4.82 3ia3D1 HIS 72 HB2 0.01 0.15 -0.03 -0.04 3.26 3.35 3ia3D1 HIS 72 HB3 0.01 -0.21 0.16 -0.04 3.20 3.11 3ia3D1 HIS 72 HD2 0.01 0.12 -0.15 -0.04 6.97 6.91 3ia3D1 HIS 72 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 3ia3D1 VAL 73 H -0.04 0.57 -0.09 -0.55 8.24 8.13 3ia3D1 VAL 73 HA 0.12 0.14 0.34 -0.75 4.13 3.97 3ia3D1 VAL 73 HB 0.02 -0.04 -0.09 -0.04 2.12 1.97 3ia3D1 VAL 73 HG13 -0.09 0.01 0.12 -0.04 0.97 0.97 3ia3D1 VAL 73 HG23 -0.08 0.09 0.12 -0.04 0.95 1.03 3ia3D1 ASP 74 H -0.00 0.07 -0.30 -0.55 8.40 7.61 3ia3D1 ASP 74 HA 0.02 0.07 0.33 -0.75 4.63 4.30 3ia3D1 ASP 74 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.70 3ia3D1 ASP 74 HB3 0.00 0.02 -0.05 -0.04 2.70 2.63 3ia3D1 ASP 75 H 0.06 0.03 -0.11 -0.55 8.40 7.83 3ia3D1 ASP 75 HA 0.04 0.18 0.68 -0.75 4.63 4.78 3ia3D1 ASP 75 HB2 0.07 -0.01 0.06 -0.04 2.71 2.79 3ia3D1 ASP 75 HB3 0.05 -0.04 0.04 -0.04 2.70 2.72 3ia3D1 MET 76 H 0.11 0.70 -0.11 -0.55 8.47 8.62 3ia3D1 MET 76 HA 0.03 0.16 0.95 -0.75 4.52 4.90 3ia3D1 MET 76 HB2 0.05 0.08 0.19 -0.04 2.15 2.44 3ia3D1 MET 76 HB3 -0.00 -0.13 0.14 -0.04 2.03 1.99 3ia3D1 MET 76 HG2 -0.02 0.04 -0.08 -0.04 2.63 2.53 3ia3D1 MET 76 HG3 0.06 -0.08 -0.26 -0.04 2.56 2.24 3ia3D1 MET 76 HE3 -0.13 -0.00 -0.04 -0.04 2.10 1.89 3ia3D1 PRO 77 HA 0.07 0.19 0.53 -0.51 4.44 4.72 3ia3D1 PRO 77 HB2 0.02 -0.05 0.04 -0.04 2.28 2.25 3ia3D1 PRO 77 HB3 0.04 0.20 0.12 -0.04 2.02 2.33 3ia3D1 PRO 77 HG2 0.01 -0.08 0.04 -0.04 2.03 1.96 3ia3D1 PRO 77 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 3ia3D1 PRO 77 HD2 0.03 0.17 -0.01 -0.04 3.68 3.82 3ia3D1 PRO 77 HD3 0.04 0.31 -0.44 -0.04 3.65 3.52 3ia3D1 ASN 78 H 0.01 0.13 -0.26 -0.55 8.53 7.86 3ia3D1 ASN 78 HA -0.03 0.22 0.76 -0.75 4.76 4.96 3ia3D1 ASN 78 HB2 -0.01 0.06 -0.02 -0.04 2.88 2.86 3ia3D1 ASN 78 HB3 -0.03 -0.08 0.06 -0.04 2.79 2.71 3ia3D1 ASN 78 HD21 -0.00 0.24 0.08 -0.04 7.03 7.30 3ia3D1 ASN 78 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 3ia3D1 ALA 79 H 0.02 0.38 -0.34 -0.55 8.40 7.91 3ia3D1 ALA 79 HA -0.00 -0.02 0.30 -0.75 4.34 3.87 3ia3D1 ALA 79 HB3 0.05 0.05 0.09 -0.04 1.41 1.55 3ia3D1 LEU 80 H -0.02 0.20 -0.43 -0.55 8.37 7.57 3ia3D1 LEU 80 HA -0.01 0.05 0.61 -0.75 4.35 4.25 3ia3D1 LEU 80 HB2 -0.13 0.03 0.02 -0.04 1.64 1.52 3ia3D1 LEU 80 HB3 -0.18 0.20 0.03 -0.04 1.64 1.65 3ia3D1 LEU 80 HG -0.02 -0.05 -0.06 -0.04 1.64 1.46 3ia3D1 LEU 80 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3ia3D1 LEU 80 HD23 -0.46 0.03 -0.08 -0.04 0.89 0.33 3ia3D1 SER 81 H -0.09 0.15 -0.04 -0.55 8.46 7.94 3ia3D1 SER 81 HA -0.16 0.12 0.48 -0.75 4.49 4.18 3ia3D1 SER 81 HB2 -0.09 0.06 -0.33 -0.04 3.95 3.56 3ia3D1 SER 81 HB3 -0.06 -0.06 0.11 -0.04 3.93 3.88 3ia3D1 ALA 82 H -0.05 0.92 -0.18 -0.55 8.40 8.54 3ia3D1 ALA 82 HA -0.05 -0.02 0.35 -0.75 4.34 3.86 3ia3D1 ALA 82 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 3ia3D1 LEU 83 H -0.04 0.33 -0.35 -0.55 8.37 7.76 3ia3D1 LEU 83 HA 0.06 -0.03 0.42 -0.75 4.35 4.04 3ia3D1 LEU 83 HB2 0.05 0.15 0.23 -0.04 1.64 2.02 3ia3D1 LEU 83 HB3 0.07 0.11 0.17 -0.04 1.64 1.95 3ia3D1 LEU 83 HG 0.34 -0.06 -0.08 -0.04 1.64 1.80 3ia3D1 LEU 83 HD13 0.16 -0.02 0.04 -0.04 0.93 1.07 3ia3D1 LEU 83 HD23 0.14 0.01 0.00 -0.04 0.89 1.00 3ia3D1 SER 84 H -0.32 0.67 -0.00 -0.55 8.46 8.26 3ia3D1 SER 84 HA -1.26 -0.04 0.40 -0.75 4.49 2.83 3ia3D1 SER 84 HB2 -0.86 0.03 0.13 -0.04 3.95 3.21 3ia3D1 SER 84 HB3 -0.39 0.22 0.23 -0.04 3.93 3.94 3ia3D1 ASP 85 H -0.22 0.56 -0.24 -0.55 8.40 7.95 3ia3D1 ASP 85 HA -0.53 -0.03 0.40 -0.75 4.63 3.71 3ia3D1 ASP 85 HB2 -0.09 0.25 0.19 -0.04 2.71 3.01 3ia3D1 ASP 85 HB3 -0.06 -0.08 0.01 -0.04 2.70 2.53 3ia3D1 LEU 86 H -0.06 0.53 -0.09 -0.55 8.37 8.20 3ia3D1 LEU 86 HA -0.02 -0.03 0.41 -0.75 4.35 3.96 3ia3D1 LEU 86 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 3ia3D1 LEU 86 HB3 0.08 0.16 0.19 -0.04 1.64 2.03 3ia3D1 LEU 86 HG -0.07 -0.07 -0.17 -0.04 1.64 1.29 3ia3D1 LEU 86 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3ia3D1 LEU 86 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3ia3D1 HIS 87 H 0.18 0.58 -0.11 -0.55 8.41 8.52 3ia3D1 HIS 87 HA -0.02 -0.04 0.39 -0.75 4.63 4.22 3ia3D1 HIS 87 HB2 -0.05 0.17 0.18 -0.04 3.26 3.53 3ia3D1 HIS 87 HB3 0.05 -0.01 -0.06 -0.04 3.20 3.13 3ia3D1 HIS 87 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.88 3ia3D1 HIS 87 HE1 0.18 -0.01 -0.05 -0.04 7.75 7.83 3ia3D1 ALA 88 H -0.13 0.69 0.04 -0.55 8.40 8.44 3ia3D1 ALA 88 HA -0.03 -0.00 0.44 -0.75 4.34 4.00 3ia3D1 ALA 88 HB3 -0.24 -0.01 0.12 -0.04 1.41 1.24 3ia3D1 HIS 89 H -0.16 0.62 -0.10 -0.55 8.41 8.23 3ia3D1 HIS 89 HA -0.02 0.16 0.87 -0.75 4.63 4.89 3ia3D1 HIS 89 HB2 -0.02 0.07 0.09 -0.04 3.26 3.36 3ia3D1 HIS 89 HB3 -0.02 -0.05 0.03 -0.04 3.20 3.12 3ia3D1 HIS 89 HD2 -0.03 0.05 -0.29 -0.04 6.97 6.66 3ia3D1 HIS 89 HE1 -0.04 -0.03 0.00 -0.04 7.75 7.64 3ia3D1 LYS 90 H 0.02 0.61 0.18 -0.55 8.42 8.67 3ia3D1 LYS 90 HA 0.02 0.24 1.13 -0.75 4.32 4.95 3ia3D1 LYS 90 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 3ia3D1 LYS 90 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.80 3ia3D1 LYS 90 HG2 0.03 0.06 -0.14 -0.04 1.46 1.37 3ia3D1 LYS 90 HG3 0.06 -0.05 -0.15 -0.04 1.46 1.28 3ia3D1 LYS 90 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3ia3D1 LYS 90 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3ia3D1 LYS 90 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3ia3D1 LYS 90 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.93 3ia3D1 LEU 91 H -0.04 0.36 0.17 -0.55 8.37 8.31 3ia3D1 LEU 91 HA -0.05 0.14 0.76 -0.75 4.35 4.44 3ia3D1 LEU 91 HB2 -0.18 0.03 0.10 -0.04 1.64 1.55 3ia3D1 LEU 91 HB3 -0.18 -0.06 0.10 -0.04 1.64 1.46 3ia3D1 LEU 91 HG -0.16 0.08 -0.21 -0.04 1.64 1.31 3ia3D1 LEU 91 HD13 -0.52 -0.02 -0.08 -0.04 0.93 0.26 3ia3D1 LEU 91 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.64 3ia3D1 ARG 92 H -0.01 0.04 -0.45 -0.55 8.46 7.50 3ia3D1 ARG 92 HA 0.01 0.10 0.23 -0.75 4.34 3.92 3ia3D1 ARG 92 HB2 0.00 0.07 -0.20 -0.04 1.90 1.73 3ia3D1 ARG 92 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 3ia3D1 ARG 92 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 3ia3D1 ARG 92 HG3 -0.00 0.03 -0.31 -0.04 1.67 1.34 3ia3D1 ARG 92 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 3ia3D1 ARG 92 HD3 -0.02 0.02 -0.15 -0.04 3.22 3.02 3ia3D1 VAL 93 H 0.00 0.47 -0.14 -0.55 8.24 8.02 3ia3D1 VAL 93 HA -0.02 0.09 0.81 -0.75 4.13 4.25 3ia3D1 VAL 93 HB 0.07 -0.02 -0.13 -0.04 2.12 2.00 3ia3D1 VAL 93 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.67 3ia3D1 VAL 93 HG23 -0.54 0.07 -0.17 -0.04 0.95 0.27 3ia3D1 ASP 94 H 0.04 0.17 0.05 -0.55 8.40 8.11 3ia3D1 ASP 94 HA 0.02 0.17 0.39 -0.75 4.63 4.45 3ia3D1 ASP 94 HB2 0.04 0.11 0.17 -0.04 2.71 2.98 3ia3D1 ASP 94 HB3 0.05 -0.10 0.20 -0.04 2.70 2.82 3ia3D1 PRO 95 HA 0.02 0.06 0.39 -0.51 4.44 4.40 3ia3D1 PRO 95 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 3ia3D1 PRO 95 HB3 -0.13 0.06 0.13 -0.04 2.02 2.05 3ia3D1 PRO 95 HG2 -0.06 0.05 0.09 -0.04 2.03 2.06 3ia3D1 PRO 95 HG3 -0.11 0.10 0.15 -0.04 2.03 2.12 3ia3D1 PRO 95 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 3ia3D1 PRO 95 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 3ia3D1 VAL 96 H 0.02 0.03 -0.72 -0.55 8.24 7.02 3ia3D1 VAL 96 HA -0.02 0.13 0.52 -0.75 4.13 4.00 3ia3D1 VAL 96 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 3ia3D1 VAL 96 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 3ia3D1 VAL 96 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 3ia3D1 ASN 97 H 0.04 0.30 0.03 -0.55 8.53 8.36 3ia3D1 ASN 97 HA -0.01 0.02 0.40 -0.75 4.76 4.42 3ia3D1 ASN 97 HB2 0.06 0.14 0.07 -0.04 2.88 3.11 3ia3D1 ASN 97 HB3 0.10 0.01 0.01 -0.04 2.79 2.86 3ia3D1 ASN 97 HD21 0.22 0.01 0.08 -0.04 7.03 7.30 3ia3D1 ASN 97 HD22 0.20 0.01 0.06 -0.04 7.74 7.97 3ia3D1 PHE 98 H 0.13 0.26 -0.31 -0.55 8.34 7.88 3ia3D1 PHE 98 HA -0.09 0.02 0.21 -0.75 4.62 4.00 3ia3D1 PHE 98 HB2 -0.13 0.01 -0.01 -0.04 3.15 2.99 3ia3D1 PHE 98 HB3 -0.11 0.12 0.05 -0.04 3.06 3.08 3ia3D1 PHE 98 HD2 -0.35 0.02 -0.23 -0.04 7.28 6.68 3ia3D1 PHE 98 HE2 -0.53 0.02 -0.11 -0.04 7.38 6.72 3ia3D1 PHE 98 HZ -0.19 0.00 -0.07 -0.04 7.32 7.03 3ia3D1 LYS 99 H 0.11 0.34 -0.44 -0.55 8.42 7.87 3ia3D1 LYS 99 HA 0.10 0.07 0.42 -0.75 4.32 4.16 3ia3D1 LYS 99 HB2 0.03 0.07 0.16 -0.04 1.87 2.08 3ia3D1 LYS 99 HB3 -0.02 0.06 0.23 -0.04 1.79 2.02 3ia3D1 LYS 99 HG2 -0.04 -0.05 -0.17 -0.04 1.46 1.16 3ia3D1 LYS 99 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 3ia3D1 LYS 99 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3ia3D1 LYS 99 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 3ia3D1 LYS 99 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3ia3D1 LYS 99 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 3ia3D1 LEU 100 H -0.09 0.61 0.07 -0.55 8.37 8.42 3ia3D1 LEU 100 HA -0.10 -0.00 0.42 -0.75 4.35 3.92 3ia3D1 LEU 100 HB2 -0.21 0.03 0.16 -0.04 1.64 1.58 3ia3D1 LEU 100 HB3 -0.45 -0.03 0.02 -0.04 1.64 1.14 3ia3D1 LEU 100 HG -0.27 0.13 0.10 -0.04 1.64 1.55 3ia3D1 LEU 100 HD13 -0.72 -0.01 -0.04 -0.04 0.93 0.12 3ia3D1 LEU 100 HD23 -0.75 -0.01 0.01 -0.04 0.89 0.10 3ia3D1 LEU 101 H -0.07 0.72 -0.08 -0.55 8.37 8.40 3ia3D1 LEU 101 HA -0.02 -0.04 0.28 -0.75 4.35 3.81 3ia3D1 LEU 101 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 3ia3D1 LEU 101 HB3 -0.13 0.16 -0.01 -0.04 1.64 1.62 3ia3D1 LEU 101 HG -0.03 -0.03 -0.23 -0.04 1.64 1.32 3ia3D1 LEU 101 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.76 3ia3D1 LEU 101 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.79 3ia3D1 SER 102 H -0.07 0.49 -0.46 -0.55 8.46 7.88 3ia3D1 SER 102 HA -0.04 0.00 0.53 -0.75 4.49 4.23 3ia3D1 SER 102 HB2 -0.02 -0.06 0.01 -0.04 3.95 3.85 3ia3D1 SER 102 HB3 -0.13 -0.03 0.08 -0.04 3.93 3.81 3ia3D1 HIS 103 H 0.11 0.49 -0.05 -0.55 8.41 8.42 3ia3D1 HIS 103 HA 0.08 0.04 0.49 -0.75 4.63 4.49 3ia3D1 HIS 103 HB2 0.04 -0.00 0.11 -0.04 3.26 3.36 3ia3D1 HIS 103 HB3 0.01 0.23 0.33 -0.04 3.20 3.72 3ia3D1 HIS 103 HD2 0.34 -0.00 -0.08 -0.04 6.97 7.19 3ia3D1 HIS 103 HE1 0.14 -0.00 -0.04 -0.04 7.75 7.80 3ia3D1 CYS 104 H 0.04 0.62 -0.04 -0.55 8.50 8.58 3ia3D1 CYS 104 HA -0.22 -0.01 0.36 -0.75 4.58 3.95 3ia3D1 CYS 104 HB2 0.01 0.12 0.03 -0.04 2.97 3.08 3ia3D1 CYS 104 HB3 -0.01 -0.05 -0.01 -0.04 2.97 2.86 3ia3D1 LEU 105 H 0.00 0.43 -0.43 -0.55 8.37 7.82 3ia3D1 LEU 105 HA 0.03 -0.01 0.38 -0.75 4.35 3.99 3ia3D1 LEU 105 HB2 0.03 0.12 0.15 -0.04 1.64 1.90 3ia3D1 LEU 105 HB3 0.07 0.17 0.09 -0.04 1.64 1.93 3ia3D1 LEU 105 HG 0.11 -0.01 -0.05 -0.04 1.64 1.65 3ia3D1 LEU 105 HD13 0.25 -0.02 -0.18 -0.04 0.93 0.93 3ia3D1 LEU 105 HD23 0.12 -0.00 0.01 -0.04 0.89 0.98 3ia3D1 LEU 106 H 0.04 0.48 -0.33 -0.55 8.37 8.01 3ia3D1 LEU 106 HA 0.12 0.00 0.40 -0.75 4.35 4.12 3ia3D1 LEU 106 HB2 0.14 0.29 0.27 -0.04 1.64 2.30 3ia3D1 LEU 106 HB3 0.42 -0.08 -0.01 -0.04 1.64 1.92 3ia3D1 LEU 106 HG 0.15 0.23 0.07 -0.04 1.64 2.06 3ia3D1 LEU 106 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 3ia3D1 LEU 106 HD23 0.35 -0.03 -0.05 -0.04 0.89 1.11 3ia3D1 VAL 107 H -0.15 0.62 0.04 -0.55 8.24 8.20 3ia3D1 VAL 107 HA -0.07 0.01 0.37 -0.75 4.13 3.68 3ia3D1 VAL 107 HB -0.19 0.03 0.11 -0.04 2.12 2.03 3ia3D1 VAL 107 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 3ia3D1 VAL 107 HG23 -0.29 0.03 -0.01 -0.04 0.95 0.65 3ia3D1 THR 108 H -0.10 0.85 -0.27 -0.55 8.28 8.21 3ia3D1 THR 108 HA -0.10 -0.03 0.41 -0.75 4.39 3.91 3ia3D1 THR 108 HB -0.06 0.16 0.16 -0.04 4.32 4.55 3ia3D1 THR 108 HG23 -0.16 -0.04 -0.04 -0.04 1.22 0.94 3ia3D1 LEU 109 H -0.21 0.58 -0.14 -0.55 8.37 8.06 3ia3D1 LEU 109 HA -0.25 -0.04 0.48 -0.75 4.35 3.79 3ia3D1 LEU 109 HB2 -0.67 0.15 0.17 -0.04 1.64 1.26 3ia3D1 LEU 109 HB3 -0.38 -0.07 0.04 -0.04 1.64 1.20 3ia3D1 LEU 109 HG 0.03 0.37 0.07 -0.04 1.64 2.06 3ia3D1 LEU 109 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.04 3ia3D1 LEU 109 HD23 0.12 -0.04 -0.01 -0.04 0.89 0.93 3ia3D1 ALA 110 H -0.51 0.48 -0.24 -0.55 8.40 7.58 3ia3D1 ALA 110 HA -0.31 0.06 0.30 -0.75 4.34 3.64 3ia3D1 ALA 110 HB3 -0.06 0.05 0.09 -0.04 1.41 1.44 3ia3D1 ALA 111 H -0.16 0.38 -0.25 -0.55 8.40 7.82 3ia3D1 ALA 111 HA -0.12 -0.00 0.34 -0.75 4.34 3.80 3ia3D1 ALA 111 HB3 -0.17 0.01 0.08 -0.04 1.41 1.29 3ia3D1 HIS 112 H -0.10 0.34 -0.24 -0.55 8.41 7.87 3ia3D1 HIS 112 HA -0.11 0.07 0.65 -0.75 4.63 4.48 3ia3D1 HIS 112 HB2 -0.37 0.08 0.12 -0.04 3.26 3.05 3ia3D1 HIS 112 HB3 -0.07 -0.08 0.01 -0.04 3.20 3.02 3ia3D1 HIS 112 HD2 -0.58 0.29 0.05 -0.04 6.97 6.69 3ia3D1 HIS 112 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.66 3ia3D1 LEU 113 H -0.04 0.78 -0.07 -0.55 8.37 8.49 3ia3D1 LEU 113 HA 0.06 0.12 0.92 -0.75 4.35 4.69 3ia3D1 LEU 113 HB2 0.08 0.10 0.15 -0.04 1.64 1.92 3ia3D1 LEU 113 HB3 0.10 -0.21 0.06 -0.04 1.64 1.55 3ia3D1 LEU 113 HG 0.08 0.02 -0.08 -0.04 1.64 1.62 3ia3D1 LEU 113 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 3ia3D1 LEU 113 HD23 0.11 0.06 -0.13 -0.04 0.89 0.90 3ia3D1 PRO 114 HA 0.03 0.22 0.38 -0.51 4.44 4.56 3ia3D1 PRO 114 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 3ia3D1 PRO 114 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 3ia3D1 PRO 114 HG2 0.02 -0.41 0.15 -0.04 2.03 1.75 3ia3D1 PRO 114 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3ia3D1 PRO 114 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 3ia3D1 PRO 114 HD3 -0.00 0.35 -0.16 -0.04 3.65 3.80 3ia3D1 ALA 115 H 0.04 0.09 -0.01 -0.55 8.40 7.97 3ia3D1 ALA 115 HA 0.04 0.22 0.64 -0.75 4.34 4.48 3ia3D1 ALA 115 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 3ia3D1 GLU 116 H 0.07 0.06 -0.20 -0.55 8.60 7.98 3ia3D1 GLU 116 HA 0.04 0.09 0.56 -0.75 4.29 4.22 3ia3D1 GLU 116 HB2 0.08 0.05 -0.01 -0.04 2.09 2.18 3ia3D1 GLU 116 HB3 0.05 -0.01 0.01 -0.04 1.99 1.99 3ia3D1 GLU 116 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 3ia3D1 GLU 116 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 3ia3D1 PHE 117 H 0.21 0.39 -0.35 -0.55 8.34 8.04 3ia3D1 PHE 117 HA 0.04 0.01 0.53 -0.75 4.62 4.45 3ia3D1 PHE 117 HB2 0.03 0.09 0.10 -0.04 3.15 3.33 3ia3D1 PHE 117 HB3 0.03 0.11 0.19 -0.04 3.06 3.35 3ia3D1 PHE 117 HD2 0.05 -0.01 -0.04 -0.04 7.28 7.24 3ia3D1 PHE 117 HE2 0.17 -0.03 -0.09 -0.04 7.38 7.39 3ia3D1 PHE 117 HZ 0.23 -0.03 -0.04 -0.04 7.32 7.44 3ia3D1 THR 118 H -0.05 0.38 -0.11 -0.55 8.28 7.96 3ia3D1 THR 118 HA -0.01 0.22 0.38 -0.75 4.39 4.22 3ia3D1 THR 118 HB -0.01 0.15 0.11 -0.04 4.32 4.53 3ia3D1 THR 118 HG23 -0.05 -0.02 0.13 -0.04 1.22 1.24 3ia3D1 PRO 119 HA -0.01 0.13 0.42 -0.51 4.44 4.47 3ia3D1 PRO 119 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 3ia3D1 PRO 119 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3ia3D1 PRO 119 HG2 0.00 0.05 0.10 -0.04 2.03 2.13 3ia3D1 PRO 119 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 3ia3D1 PRO 119 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 3ia3D1 PRO 119 HD3 -0.00 0.24 0.24 -0.04 3.65 4.09 3ia3D1 ALA 120 H -0.03 0.13 -0.27 -0.55 8.40 7.69 3ia3D1 ALA 120 HA -0.00 0.09 0.43 -0.75 4.34 4.10 3ia3D1 ALA 120 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 3ia3D1 VAL 121 H -0.10 0.10 -0.17 -0.55 8.24 7.52 3ia3D1 VAL 121 HA -0.07 -0.03 0.35 -0.75 4.13 3.62 3ia3D1 VAL 121 HB -0.29 0.14 0.12 -0.04 2.12 2.04 3ia3D1 VAL 121 HG13 -0.20 0.00 -0.15 -0.04 0.97 0.58 3ia3D1 VAL 121 HG23 -0.05 -0.01 0.12 -0.04 0.95 0.97 3ia3D1 HIS 122 H -0.22 0.47 -0.40 -0.55 8.41 7.71 3ia3D1 HIS 122 HA -0.21 0.04 0.37 -0.75 4.63 4.08 3ia3D1 HIS 122 HB2 -0.30 0.07 -0.01 -0.04 3.26 2.99 3ia3D1 HIS 122 HB3 -0.11 0.10 0.11 -0.04 3.20 3.26 3ia3D1 HIS 122 HD2 0.04 0.02 -0.16 -0.04 6.97 6.83 3ia3D1 HIS 122 HE1 0.22 0.00 -0.04 -0.04 7.75 7.89 3ia3D1 ALA 123 H 0.01 0.49 -0.19 -0.55 8.40 8.18 3ia3D1 ALA 123 HA -0.07 0.02 0.42 -0.75 4.34 3.96 3ia3D1 ALA 123 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 3ia3D1 SER 124 H -0.03 0.59 -0.03 -0.55 8.46 8.45 3ia3D1 SER 124 HA 0.01 -0.02 0.39 -0.75 4.49 4.11 3ia3D1 SER 124 HB2 0.01 0.12 0.07 -0.04 3.95 4.11 3ia3D1 SER 124 HB3 0.01 -0.11 -0.11 -0.04 3.93 3.68 3ia3D1 LEU 125 H 0.01 0.53 -0.19 -0.55 8.37 8.17 3ia3D1 LEU 125 HA 0.13 -0.02 0.34 -0.75 4.35 4.04 3ia3D1 LEU 125 HB2 0.08 0.13 0.10 -0.04 1.64 1.90 3ia3D1 LEU 125 HB3 0.17 -0.03 -0.04 -0.04 1.64 1.70 3ia3D1 LEU 125 HG 0.13 0.08 0.03 -0.04 1.64 1.84 3ia3D1 LEU 125 HD13 0.44 -0.00 -0.14 -0.04 0.93 1.20 3ia3D1 LEU 125 HD23 0.24 -0.03 -0.11 -0.04 0.89 0.95 3ia3D1 ASP 126 H -0.15 0.73 -0.13 -0.55 8.40 8.30 3ia3D1 ASP 126 HA -0.05 -0.02 0.30 -0.75 4.63 4.09 3ia3D1 ASP 126 HB2 -0.45 0.03 0.09 -0.04 2.71 2.33 3ia3D1 ASP 126 HB3 -0.13 0.03 0.19 -0.04 2.70 2.75 3ia3D1 LYS 127 H -0.01 0.71 -0.17 -0.55 8.42 8.40 3ia3D1 LYS 127 HA 0.01 -0.03 0.38 -0.75 4.32 3.93 3ia3D1 LYS 127 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 3ia3D1 LYS 127 HB3 0.05 0.13 0.26 -0.04 1.79 2.19 3ia3D1 LYS 127 HG2 0.03 -0.12 0.03 -0.04 1.46 1.36 3ia3D1 LYS 127 HG3 0.04 0.04 -0.14 -0.04 1.46 1.36 3ia3D1 LYS 127 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 3ia3D1 LYS 127 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3ia3D1 LYS 127 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 3ia3D1 LYS 127 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3ia3D1 PHE 128 H 0.17 0.50 0.07 -0.55 8.34 8.52 3ia3D1 PHE 128 HA -0.03 -0.01 0.35 -0.75 4.62 4.17 3ia3D1 PHE 128 HB2 -0.04 -0.05 0.12 -0.04 3.15 3.15 3ia3D1 PHE 128 HB3 -0.06 0.11 0.14 -0.04 3.06 3.21 3ia3D1 PHE 128 HD2 -0.10 -0.00 -0.02 -0.04 7.28 7.11 3ia3D1 PHE 128 HE2 -0.15 0.01 -0.07 -0.04 7.38 7.13 3ia3D1 PHE 128 HZ -0.10 -0.06 -0.35 -0.04 7.32 6.76 3ia3D1 LEU 129 H 0.00 0.61 -0.36 -0.55 8.37 8.07 3ia3D1 LEU 129 HA -0.37 -0.00 0.40 -0.75 4.35 3.62 3ia3D1 LEU 129 HB2 -0.03 0.19 0.06 -0.04 1.64 1.82 3ia3D1 LEU 129 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.50 3ia3D1 LEU 129 HG 0.05 0.10 -0.02 -0.04 1.64 1.72 3ia3D1 LEU 129 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.78 3ia3D1 LEU 129 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 3ia3D1 ALA 130 H -0.07 0.99 -0.25 -0.55 8.40 8.52 3ia3D1 ALA 130 HA -0.06 0.02 0.66 -0.75 4.34 4.20 3ia3D1 ALA 130 HB3 -0.03 -0.01 0.17 -0.04 1.41 1.50 3ia3D1 SER 131 H -0.20 0.42 -0.61 -0.55 8.46 7.52 3ia3D1 SER 131 HA -0.08 0.06 0.73 -0.75 4.49 4.46 3ia3D1 SER 131 HB2 -0.06 -0.07 0.07 -0.04 3.95 3.85 3ia3D1 SER 131 HB3 -0.28 0.29 0.30 -0.04 3.93 4.20 3ia3D1 VAL 132 H -0.09 0.20 -0.27 -0.55 8.24 7.54 3ia3D1 VAL 132 HA -0.14 0.15 0.82 -0.75 4.13 4.20 3ia3D1 VAL 132 HB -0.11 0.16 -0.07 -0.04 2.12 2.05 3ia3D1 VAL 132 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.74 3ia3D1 VAL 132 HG23 -0.20 -0.02 0.04 -0.04 0.95 0.72 3ia3D1 SER 133 H -0.07 0.13 0.03 -0.55 8.46 8.01 3ia3D1 SER 133 HA -0.06 0.11 0.89 -0.75 4.49 4.68 3ia3D1 SER 133 HB2 -0.04 0.00 0.06 -0.04 3.95 3.94 3ia3D1 SER 133 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.86 3ia3D1 THR 134 H -0.04 0.08 0.11 -0.55 8.28 7.88 3ia3D1 THR 134 HA -0.03 0.01 0.29 -0.75 4.39 3.90 3ia3D1 THR 134 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 3ia3D1 THR 134 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 3ia3D1 VAL 135 H -0.01 0.14 0.11 -0.55 8.24 7.93 3ia3D1 VAL 135 HA -0.01 0.14 0.89 -0.75 4.13 4.40 3ia3D1 VAL 135 HB -0.00 -0.04 0.04 -0.04 2.12 2.08 3ia3D1 VAL 135 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 3ia3D1 VAL 135 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.86 3ia3D1 LEU 136 H -0.00 0.13 0.04 -0.55 8.37 7.98 3ia3D1 LEU 136 HA -0.00 0.23 0.62 -0.75 4.35 4.44 3ia3D1 LEU 136 HB2 -0.01 -0.01 -0.14 -0.04 1.64 1.45 3ia3D1 LEU 136 HB3 -0.00 0.01 0.04 -0.04 1.64 1.64 3ia3D1 LEU 136 HG -0.00 0.07 -0.08 -0.04 1.64 1.58 3ia3D1 LEU 136 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.82 3ia3D1 LEU 136 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88